smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCn1cc([C@@H]2CS(=O)(=O)CCN2S(=O)(=O)N(CCC#N)CCOC)cn1	410424021	QNQKYEXPRILMSB-HNNXBMFYSA-N	419.529	-0.219	30	20	HBED	
COC(=O)CC[C@@H](NC(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1)C(=O)OC	482665596	RWVZTUNZEWLOLN-SMDDNHRTSA-N	411.436	-0.164	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc3c(c2)N(C)CCO3)CC1	491051895	PNTPIJZKDJQLEC-UHFFFAOYSA-N	401.467	-0.100	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCN(C(=O)CN3CCOCC3)CC2)CC1	512462638	LOCLNGSSJCSTLH-LJQANCHMSA-N	420.558	-0.845	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C(C)C)c(=O)n1CC(N)=O	527279886	OZRAWBWKQJELKP-UHFFFAOYSA-N	402.480	-0.798	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@@H]1CC[C@H](C(=O)N(C)C)O1	537131587	QAUWQFYKSXVOLT-DUVNUKRYSA-N	408.480	-0.023	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2nccn2CC(F)(F)F)CC1	553467468	DVBAKRZOVRKQQK-UHFFFAOYSA-N	416.404	-0.492	30	20	HBED	
COc1cccc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CC(N)=O)c2=O)c1	608911806	QCWUABCETFCTDG-UHFFFAOYSA-N	400.460	-0.569	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2c(C)nn(C)c2C)CC1	742060184	SRVOYJPBGWPRDV-ZDUSSCGKSA-N	409.512	-0.308	30	20	HBED	
N#Cc1cccc(CS(=O)(=O)NC(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)c1	744089368	UGLKGUKHQSPBRY-XOUADPBQSA-N	403.416	-0.333	30	20	HBED	
CS(=O)(=O)N1CC[C@H](CNC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1	753296720	BUBDXXHQTIGVJF-GFCCVEGCSA-N	414.509	-0.487	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cnc(CC)s2)c1=O	758074770	BZIVBVCEHGNNED-UHFFFAOYSA-N	414.512	-0.076	30	20	HBED	
COC(=O)[C@H](C)Oc1ccc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1	771892355	QDNDICVAVIXEKX-NSHDSACASA-N	424.435	-0.663	30	20	HBED	
COC(=O)[C@H](Cn1ccnc1)NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1	807282679	QDULUCWXFBDFOE-DOMZBBRYSA-N	405.436	-0.220	30	20	HBED	
CN(C)S(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1503409865	VDJZYAPZRSMJRF-HOCLYGCPSA-N	423.543	-0.150	30	20	HBED	
C=C(Cl)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCC(=O)NC	1507868647	NAPRQUXWGITDLW-LBPRGKRZSA-N	420.923	-0.064	30	20	HBED	
COCCN(C)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@](F)(C#N)C1	1619877171	WZBHQQKSNUAGKR-XJKSGUPXSA-N	417.511	-0.092	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H]2CCCS2(=O)=O)C1	1781660036	AASBXAOKLYUUQH-PMUMKWKESA-N	412.464	-0.835	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3n[nH]cc3[N+](=O)[O-])C[C@@H]21	1784485750	QQLSCTAHZCZMAZ-OSFYFWSMSA-N	405.411	-0.051	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1cncnc1)C2	1795598136	BGYGXCNIXXOVNF-ALXJQNPVSA-N	400.483	-0.109	30	20	HBED	
NC(=O)CC[C@H](N)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)/C=N/O[C@@H]1CCCCO1)C2	1795975860	PIXTVTNDEQWROH-VBLTYIAFSA-N	409.487	-0.254	30	20	HBED	
CC(C)CNC(=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797742031	BWRRVAFOICUTEX-STNLREANSA-N	407.515	-0.180	30	20	HBED	
NC(=O)[C@H](N)CCC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/O[C@H]1CCCCO1	1798495382	SSRNXQZPFIXQII-PDPLMIRMSA-N	409.487	-0.254	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CC(c3ccccc3)=NN1)C2	1800779172	WXJSHZJSRGGOSS-MQJTVSLUSA-N	410.430	-0.570	30	20	HBED	
COC(=O)[C@H]1CCC[C@H](C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)C1	1800781264	VHLUHIBAWXPOJO-IBTNMTNLSA-N	406.435	-0.357	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H](CNC(=O)CNC(=N)N)[C@@H]1c1cccnc1	1807054396	CYKSJXYEEUNFGO-RVBASHTNSA-N	413.482	-0.571	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCCC[C@H]1c1cc(NC(=O)C#CC(=O)O)n[nH]1	1822200703	LTQZSPPIMAPGQW-KBPBESRZSA-N	405.411	-0.359	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3nsnc3NC)CCO2)C1	1829748831	IDNXQVRHJKSJAL-UGSOOPFHSA-N	423.495	-0.312	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cncnc3)C2)C1	1831387992	UVKGTQDGWAPVHY-UZLBHIALSA-N	402.451	-0.486	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3noc(C)n3)CCO2)C1	1832928033	QOYILDIVHXRLME-YWZLYKJASA-N	422.482	-0.050	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3ccn(C)n3)CCO2)C1	1836062550	PZMFLEBLHXQVOJ-LAUBAEHRSA-N	420.510	-0.008	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CN1CCN(C)CC1)CCO2	1836677305	YFQYMDREFRRJFG-JOCHJYFZSA-N	420.554	-0.116	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccn3nccc3c1)CCO2	1837162244	WZJIFAQUJUCNFH-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@@]2(COCCN(C(=O)c3ncon3)C2)C1	1837564161	AEZUSDBZQRALPM-POKCZJJJSA-N	403.395	-0.148	30	20	HBED	
Cc1nc(F)ccc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1838268598	PTPMULCRQJGGLU-LJQANCHMSA-N	405.382	-0.313	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@@H]2CNC(=O)C2)CCO3)c1	1839872180	JKAWNUISHUDKOC-IFXJQAMLSA-N	401.423	-0.908	30	20	HBED	
COC(=O)[C@@H]1CC[C@@H](C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)C1	1840039754	GZPCRGOKHHUJEB-STXHMFSFSA-N	422.434	-0.880	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3Cc4ccccc4O3)C2)C1	1840042794	OOSKMLFHWRWZNC-LAUBAEHRSA-N	414.414	-0.466	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3[nH]cc4c3CCC4)C2)C1	1840043341	SLLXUGVMWUTPNY-HXUWFJFHSA-N	401.419	-0.339	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)N3CCN(C)CC3)C2)C1	1840162817	INWJNNIHEPIDOQ-TXPKVOOTSA-N	414.572	-0.603	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CCNC(=O)C1)CCO2	1840229323	ZSUWVTXIMOQFDC-KXBFYZLASA-N	411.524	-0.112	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCc1cccc(O)c1)CCO2	1840268068	IMYPUZNSXGISCP-NRFANRHFSA-N	416.430	-0.131	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCS(C)(=O)=O)CCO2	1840551044	HZGOLKZMUMJUEW-GOSISDBHSA-N	400.497	-0.319	30	20	HBED	
CC(C)[C@](C)(C#N)NC(=O)CN1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	51768258	CQADUASQXCQNMM-KRWDZBQOSA-N	400.549	-0.849	30	20	HBED	
COc1cc(OC)cc(N2CC[C@H](NS(=O)(=O)N3CCO[C@@H](C#N)C3)C2=O)c1	410150066	KZZPWVWOZMUPDO-HOTGVXAUSA-N	410.452	-0.132	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NCCn1cnc2c1c(=O)n(C)c(=O)n2C	460799113	YICKQIMVRVVLAA-UHFFFAOYSA-N	405.422	0.307	30	20	HBED	
C[C@H](O)C(=O)N1CCN(c2nc(N3CCN(C(=O)[C@@H](C)O)CC3)ccc2C#N)CC1	472358054	FVZFPDOBROLUSV-CABCVRRESA-N	416.482	-0.988	30	20	HBED	
CN(CCC#N)S(=O)(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1	497781630	ZHIUUOBCKDXGIN-UHFFFAOYSA-N	412.497	-0.041	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)Cn2cc(S(=O)(=O)N(C)C)ccc2=O)CC1	502899937	QGXFUYFPENIYAU-INIZCTEOSA-N	409.512	-0.209	30	20	HBED	
CNS(=O)(=O)[C@H]1CCCN(C(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)C1	545185083	MWUGIJDTFMYDFQ-AWEZNQCLSA-N	417.451	-0.382	30	20	HBED	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NCC(=O)NCC#N	561472468	HRQYOADKMCMOIW-KRWDZBQOSA-N	424.479	-0.093	30	20	HBED	
N#Cc1ccc(=NCC(=O)NCC2(NC(=O)CN=c3ccc(C#N)c[nH]3)CCC2)[nH]c1	580705759	KNPJIPGOYDNERC-UHFFFAOYSA-N	418.461	-0.257	30	20	HBED	
N#C[C@@H]1CN(C(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1	611643254	JXYAKCGDQJGOHI-SCRDCRAPSA-N	410.408	-0.530	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CCNS(=O)(=O)c2cccnc2)CC1	733148521	BYTREGSSQYFIFU-UHFFFAOYSA-N	407.496	-0.966	30	20	HBED	
Cn1c(=O)nc(O)c2nc(CCC(=O)NS(=O)(=O)c3ccc(C#N)cc3)[nH]c21	750678864	RVDGOUAQKICQEB-UHFFFAOYSA-N	402.392	-0.328	30	20	HBED	
NC(=O)NC(=O)C1CCC(NC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1	759630512	AIGNAIMYWURTOG-UHFFFAOYSA-N	421.479	-0.015	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC[C@@H]1C[C@@]1(C)NC(=O)NC1=O)c1cc[nH]n1	804555892	VKKSCARCITWMBD-ADLMAVQZSA-N	420.426	-0.327	30	20	HBED	
CN1CCN(S(=O)(=O)c2ccc(NN=C3CCS(=O)(=O)CC3)nc2)CC1	814746010	NCQBGCWQMCAUGA-UHFFFAOYSA-N	401.514	-0.006	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccc(F)c(OC)c2)c(=O)n1CC(N)=O	1116374368	YYYRURRHWDPGMY-UHFFFAOYSA-N	418.450	-0.428	30	20	HBED	
O=C1CC[C@@H](C(=O)N2CCO[C@]3(CCN(C(=O)C#CC4(O)CCCCC4)C3)C2)N1	1779064734	MXCRCOUBRFQEHP-KKSFZXQISA-N	403.479	-0.207	30	20	HBED	
O=C1CC(C(=O)N2CCO[C@]3(CCN(C(=O)/C=N/O[C@H]4CCCCO4)C3)C2)=NN1	1779103042	MGTSKDMOJYWQTI-RATOZQLNSA-N	407.427	-0.779	30	20	HBED	
N#CC1(C(=O)N2CC[C@@]3(CN(C(=O)CCN4C(=O)C=CC4=O)CCO3)C2)CCC1	1785363076	FZDSSRBKVWBUOY-HXUWFJFHSA-N	400.435	-0.175	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cn3ccncc3=O)[C@H]2C1	1790580027	KTYYSZOQQIPDAN-QAETUUGQSA-N	404.467	-0.186	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CCc4nc[nH]c4C3)C[C@@H]21	1791077976	OHYMVUFVODBXEW-FHIRATQRSA-N	400.435	-0.418	30	20	HBED	
CN1CCN(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/N2CCCCC2)C3)CC1	1797236476	JERLLMVEOIFWOO-CPQAEKJFSA-N	420.558	-0.705	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](COC(C)=O)OC(C)=O	1797787007	UCHRFJBGBSZKOI-RPCVNMKUSA-N	424.450	-0.891	30	20	HBED	
CN(CC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C#CC1(O)CCCCC1)C(=O)C(=O)O	1798469365	IDUWOAACSSXGPS-MUJYYYPQSA-N	419.478	-0.134	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)CCN2CCOCC2)[C@H]1c1cccnc1	1812876789	XCVPFIWNMBHEHF-UWJYYQICSA-N	414.462	-0.102	30	20	HBED	
CN1CCN(CC(=O)N2CC[C@H](CNC(=O)C#CC(=O)O)[C@@H]2c2cccnc2)CC1	1812878506	YALTWUDMMLVLBQ-UTKZUKDTSA-N	413.478	-0.577	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3ncccn3)C2)C1	1831388442	YLVPBWXZULUXGR-UZLBHIALSA-N	402.451	-0.486	30	20	HBED	
Cc1nc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c(C)s1	1833150231	SYJZUFLRXUDKRH-LJQANCHMSA-N	421.475	-0.153	30	20	HBED	
COc1nccnc1C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1833505634	IWIQXKSGNAANCK-LJQANCHMSA-N	401.423	-0.141	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ncc[nH]1)CCO2	1833711451	IDISJYJTQVRVSQ-ZRHASKPBSA-N	403.439	-0.662	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@@]2(C1)CN(C(=O)c1ncc[nH]1)CCO2	1833719516	PQVGXVWYSCEVBV-VVJWVBNBSA-N	404.471	-0.049	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CS(C)(=O)=O)CCO2)C1	1835250824	WRVXJNAXLMKUSW-HOCLYGCPSA-N	408.542	-0.558	30	20	HBED	
CN1CCN(CCC(=O)N2CCOC[C@]3(C2)CN(C(=O)CCC#N)CCO3)CC1	1835354652	SXHDZYCXELXUTL-FQEVSTJZSA-N	407.515	-0.616	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1Cc3ccccc3O1)CCO2	1836652855	BKXLEPQQFVGIKR-LAUBAEHRSA-N	414.414	-0.466	30	20	HBED	
Cn1cncc1C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837440902	GAARQGRAMQVUQA-CNSRZQHFSA-N	418.498	-0.038	30	20	HBED	
C=CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](COC(C)=O)OC(C)=O)CCO2	1837502418	LQIFAPNXPJCZIF-QFBILLFUSA-N	412.439	-0.486	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1837727409	KDACFGIGAVOOGY-HNAYVOBHSA-N	410.471	-0.856	30	20	HBED	
Cc1c(F)ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1N	1840041922	POJJENLUHLJQRW-HXUWFJFHSA-N	419.409	-0.126	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CC2(CCCN2C(=O)[C@H](O)N2CCOCC2)C1	1844295956	BSAUVABTTHJTMA-SFHVURJKSA-N	405.495	-0.461	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(CC(=O)N[C@@](C)(C#N)C3CC3)CC2)C[C@@H](C)O1	26191216	PMEDQFFKAJAHRK-DAYGRLMNSA-N	413.544	-0.234	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N(C)CC(C)(CO)CO)cc1	440673371	NKGRNVJOFZDSGK-UHFFFAOYSA-N	413.496	-0.119	30	20	HBED	
COc1cc(C#N)ccc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	444038257	HWZJYLUDEHHDOS-ZIAGYGMSSA-N	415.493	-0.657	30	20	HBED	
CCOC(=O)C1(O)CCN(C(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)CC1	460716110	HALOSLZFHMMVRK-UHFFFAOYSA-N	412.406	-0.006	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1CC(=O)N1CCN(CC(=O)N(C)C)CC1	464853773	FJYLXADOKZHQFX-MRXNPFEDSA-N	414.514	-0.909	30	20	HBED	
CN(C)C(=O)Cn1cc(NC(=O)C(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1	465327007	QRWYWVLFLODJCV-UHFFFAOYSA-N	410.438	-0.475	30	20	HBED	
CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)CC1	490887720	QXUBRYVKYCXRDY-UHFFFAOYSA-N	424.465	-0.583	30	20	HBED	
COC(=O)CCN1CC[C@@H](NC(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)C1=O	501341163	NSBZBBDDEPGKDN-SWLSCSKDSA-N	422.463	-0.495	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N(CC)c2c(O)nc(=O)n(CCCC)c2N)C1=O	504704621	YJIGPIKHHATQPA-UHFFFAOYSA-N	420.426	-0.339	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C#N)s2)c(=O)n1CC(N)=O	531369682	DPVCSJMHMWGLQN-UHFFFAOYSA-N	401.473	-0.642	30	20	HBED	
C=CC[C@@H](CO)CNC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	539271308	YSJHMWUJDWOUDL-CQSZACIVSA-N	411.480	-0.053	30	20	HBED	
CNC(=O)N[C@@H]1CCN(C(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	583314159	IBKAZABFXDCAKU-CVEARBPZSA-N	412.450	-0.695	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CC1	728608472	BKCCQSDNYBQFCQ-UHFFFAOYSA-N	424.498	-0.222	30	20	HBED	
COC(=O)CN(CC(=O)OC)C(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21	731476033	RBVWGNRLZCGUME-UHFFFAOYSA-N	411.436	-0.320	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1	733149041	VZBGJYLCYFIACF-KRWDZBQOSA-N	420.535	-0.054	30	20	HBED	
C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)c2cn(C)c(=O)n(C)c2=O)c1	735005586	VIDHLQMZAQLLPE-UHFFFAOYSA-N	410.430	-0.429	30	20	HBED	
COC(=O)CN(CC#N)CC(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O	746455623	VZBJQLFMSYSVQP-LJQANCHMSA-N	401.423	-0.041	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)C(=O)Nc2ccc(-n3ncn(C)c3=O)cc2)CC1	771189231	CUWHHGKWZFNEGF-UHFFFAOYSA-N	410.434	-0.503	30	20	HBED	
Cc1nc(O)c(C#N)c(C)c1CCC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1	1318126199	YWNDPTFOJNUMQW-IRXDYDNUSA-N	422.507	-0.490	30	20	HBED	
CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	1453113636	WOEKRGULSPWRSL-NWDGAFQWSA-N	401.466	-0.957	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@H]1CCC(=O)NC1)CCO2	1781266546	WWRYBRKBTGFEDQ-YWZLYKJASA-N	407.467	-0.148	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)N3CCN(C)CC3)C[C@@H]21	1784485108	ICTPCQQHTVSRIB-HVTWWXFQSA-N	420.554	-0.360	30	20	HBED	
NC(=O)CC[C@H](N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#Cc3ccccc3)[C@H]2C1	1786560008	FNHZCVJRIOCCOM-VJANTYMQSA-N	412.490	-0.389	30	20	HBED	
C[C@H](NC=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COc1ccccc1C#N)C2	1799294239	BXAJBSBVILQYKN-AMVTXUCVSA-N	400.435	-0.339	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CC(c2ccccc2)=NN1	1800157958	JGAAGKFLJPKSGW-MQJTVSLUSA-N	410.430	-0.570	30	20	HBED	
CCNC(=S)NCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2	1800186014	YKIIVQVJGIIDDX-MYDUYPMMSA-N	421.523	-0.228	30	20	HBED	
CC(C)(C#N)C(=O)NC[C@@H]1CCN(C(=O)CN(CCO)CCO)[C@H]1c1cccnc1	1802695394	UWQLBXQIKQIJEA-HKUYNNGSSA-N	417.510	-0.076	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@H](CNC(=O)c2cccc(=O)n2O)[C@@H]1c1cccnc1	1804950914	LJDIELBJQCDNLJ-LIRRHRJNSA-N	410.386	-0.112	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)Cn1ccncc1=O)CC2	1825671427	IILAAZRKJXGRJU-SNVBAGLBSA-N	401.404	-0.600	30	20	HBED	
C=C1CC(C(=O)NC2CCN(C3CCN(C(=O)CN(CCO)CCO)CC3)CC2)C1	1833053228	XPBMYAOEOXSOBA-UHFFFAOYSA-N	422.570	-0.189	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)CN3CCNC3=N)CC2)CC1	1833464395	GUKJYLJELQJKTH-INIZCTEOSA-N	418.542	-0.564	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)[C@@H](C)n3cnnn3)CC2)CC1	1833469158	WSSJGHBKTWCLNS-CVEARBPZSA-N	417.514	-0.156	30	20	HBED	
CN[C@@H](CC(=O)NC1CCN(C2CCN(C(=O)[C@H](C)S)CC2)CC1)C(=O)O	1834739489	CJGZLFQBWUNQCI-WFASDCNBSA-N	400.545	-0.061	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(COCCN(C(=O)C3CC(O)C3)C2)C1	1837440720	VRAZPFTYCFSDDA-HMGPTPHWSA-N	408.499	-0.315	30	20	HBED	
COCCOCCOCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CC#N)C2)C1	1840076962	QKPYEPZILQGWIX-LJQANCHMSA-N	413.471	-0.574	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)CCn3cncn3)CCO2)C1	1840358217	WDNISWXUVRBCHA-UZLBHIALSA-N	421.498	-0.302	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1cnc(C#N)n1	21914138	KAMCDIUWBHNUIN-UHFFFAOYSA-N	406.424	-0.182	30	20	HBED	
COC(=O)[C@H](O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	438203714	TUHFNSPQLHTRPQ-BLLLJJGKSA-N	409.464	-0.002	30	20	HBED	
CCOC(=O)c1c(NC(=O)N2CCN3C(=O)NC(=O)[C@H]3C2)c(C#N)cn1CCOC	481338514	CAMSIJMZDBUNBK-GFCCVEGCSA-N	418.410	-0.049	30	20	HBED	
Cn1c(N)c(C(=O)CN2C[C@H](C#N)[C@@]3(C2)C(=O)Nc2ccccc23)c(=O)n(C)c1=O	513671689	KYKGRDPBRRSCPQ-PRWKNARSSA-N	408.418	-0.806	30	20	HBED	
CCc1ccc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CC(N)=O)c2=O)s1	520880701	KFQYREIQJAHZEB-UHFFFAOYSA-N	402.501	-0.199	30	20	HBED	
CCOC(=O)CNC(=O)[C@H]1COCCN1S(=O)(=O)Cc1cc(C#N)ccc1F	546173808	ZCZFVEIRKVRVGH-OAHLLOKOSA-N	413.427	-0.093	30	20	HBED	
Cn1ncnc1[C@H]1COCCN1C(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2F)n1	551743692	FSFBABQBLFLOOH-OAHLLOKOSA-N	424.396	0.550	30	20	HBED	
N#Cc1ccc(N2CCC[C@@H](NC(=O)C(=O)NCc3ccc(C(N)=O)nc3)C2=O)cc1	561377486	ZVYXEYCQHVTPAN-QGZVFWFLSA-N	420.429	-0.020	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)[C@H]1CCCO1	787183501	JOXXLORLAOWNRE-DLBZAZTESA-N	412.446	-0.828	30	20	HBED	
N#Cc1ccnc(N2CCN(C(=O)C(=O)NC[C@@H]3COC4(CCOCC4)O3)CC2)c1	806718356	UZCKHZZYRSXSBL-MRXNPFEDSA-N	415.450	-0.360	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cnn(CC(F)F)c2)c1=O	814249325	LKWYOEKFMRUPDY-UHFFFAOYSA-N	423.445	-0.177	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cn(-c2ccccc2)nn1	814883718	XSPZIVWZKCSPBV-UHFFFAOYSA-N	403.424	-0.633	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)NCC(=O)OCC(=O)NCCCn1cccn1	919034233	NUWKUNPNALXZRY-UHFFFAOYSA-N	405.436	-0.217	30	20	HBED	
N#C[C@@]1(F)CCN(c2nnc(-c3cnccn3)n2C[C@]2(O)CCS(=O)(=O)C2)C1	1770728622	RSLLJKWOETUMDD-JKSUJKDBSA-N	407.431	-0.273	30	20	HBED	
O=C1C[C@H](C(=O)N2CCO[C@]3(CCN(C(=O)/C=N/N4CCCCC4)C3)C2)CCN1	1779020580	QNDRAFSYLOSNLL-RRQLGGHWSA-N	405.499	-0.186	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1CCO[C@]2(CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1779104203	CRJRFDXHTMTOFQ-JQLXVZQHSA-N	422.482	-0.034	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CCc2ccc(O)nn2)C1	1781470203	YZBDUYLYPWCHRC-FOIQADDNSA-N	416.434	-0.283	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@@]2(CN(C(=O)C3CCN(S(C)(=O)=O)CC3)CCO2)C1	1783892334	AIIGDFOVGFEDRY-GUYCJALGSA-N	419.569	-0.194	30	20	HBED	
C[C@H](CC(N)=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C(C)(C)NCCC#N)C[C@@H]21	1784594567	SZVFIFYTIMZLSM-UGUYLWEFSA-N	407.515	-0.241	30	20	HBED	
N#CCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CS(=O)(=O)N3CCCC3)C[C@@H]21	1786702225	MEKLQPJNULWWAY-JYJNAYRXSA-N	412.512	-0.305	30	20	HBED	
NC[C@H](N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#Cc3ccc(Cl)cc3)C[C@@H]21	1787422628	ZPFAMTWWRZVCIX-DKIMLUQUSA-N	404.898	-0.043	30	20	HBED	
N#Cc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CNCP(=O)(O)O)cc1	1795520339	JDCUDUGEUKNXES-SCAQPMJSSA-N	422.378	-0.514	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(=O)Nc1cccnc1	1797888119	WUESOMYVPHMBSL-MPTYRVRUSA-N	400.435	-0.352	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(O)nc(O)n1)C2	1799305227	WAAMDAAVZGYUKV-DRXBFXEBSA-N	420.422	-0.400	30	20	HBED	
N#CC1(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CN2CCS(=O)(=O)CC2)C3)CCC1	1801977958	ZMXQBUUIPSUKRZ-SCAQPMJSSA-N	424.523	-1.000	30	20	HBED	
O=C(O)C#CC(=O)Nc1cc([C@@H]2CCCCN2C(=O)c2cc(=O)n3[nH]cnc3n2)[nH]n1	1822200347	JZYHNAUZPYNWDB-LBPRGKRZSA-N	424.377	-0.465	30	20	HBED	
CN1N=C(C(=O)N2CCOC[C@]3(C2)CN(C(=O)C(C)(C)C#N)CCO3)CCC1=O	1830053574	YBKPKNZCKFFVHN-IBGZPJMESA-N	405.455	-0.399	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccc(O)n3)C2)C1	1831391075	FQCBWNNRLJSMKH-QRWLVFNGSA-N	403.435	-0.105	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)CN4CCCC4=O)CCO3)C2)CCC1	1835415245	PQINLOXBYXQHRV-FQEVSTJZSA-N	404.467	-0.241	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3c[nH]c(=O)cn3)CCO2)C1	1838638061	GIKFWLUXLXRNSY-FOIQADDNSA-N	420.466	-0.587	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)[C@H](O)NC(=O)OC(C)(C)C)C1	1845436243	VEAMYQFEMCWOPW-PTZVLDCSSA-N	422.482	-0.109	30	20	HBED	
N#Cc1ccccc1OCCN1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	533515951	WSOMLDBUJBOWFU-QGZVFWFLSA-N	406.508	-0.142	30	20	HBED	
COC(=O)CN(CCN1CCOCC1)CC(=O)N1CCN([C@H](C#N)C(C)C)CC1	537047862	SJSQGMMTPUAPOD-GOSISDBHSA-N	409.531	-0.514	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NCc2ccc(N3CCOCC3)nc2)C1=O	550555968	WLGFITYGDOMOAS-INIZCTEOSA-N	401.467	-0.220	30	20	HBED	
COC(=O)CN(CCN1CCOCC1)C(=O)CNS(=O)(=O)c1ccc(C#N)cc1	589426999	UXCXVADIYNBFQD-UHFFFAOYSA-N	424.479	-0.830	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2ccccc2Cl)c(=O)n1CC(N)=O	608912064	MLFHWXHSNWDDCJ-UHFFFAOYSA-N	402.863	-0.170	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)Cc2[nH]c(C(C)=O)c(C)c2C(=O)OC)CC1	728535019	VIFLNXAZARZDQZ-UHFFFAOYSA-N	402.451	-0.252	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cncs2)c1=O	767880989	SDLXPQMUGFDZNI-UHFFFAOYSA-N	406.489	-0.625	30	20	HBED	
C#C[C@H](NC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)C(C)C	799272331	BALADWFLFBVZKM-HNNXBMFYSA-N	406.464	-0.480	30	20	HBED	
C#CCN=c1nc(N2CCC(CO)(OC)CC2)[nH]c(N2CCC(CO)(OC)CC2)n1	804664452	KRYXKMUPBORNJB-UHFFFAOYSA-N	420.514	-0.706	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)Nc1ccnn1[C@@H]1CCS(=O)(=O)C1	1252208457	VNWREEJJBBGKNR-LLVKDONJSA-N	423.476	-0.080	30	20	HBED	
Cn1cc([C@H]2C[S@@](=O)CCN2C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)cn1	1447662817	WTZJSTKKQWLSQO-JWIGPWBQSA-N	421.504	-0.098	30	20	HBED	
N#C[C@H]1CN(c2nnc(CN3CCCC3=O)n2CC2CCS(=O)(=O)CC2)CCO1	1750388808	SVGPOQYIXJMIGI-HNNXBMFYSA-N	422.511	-0.046	30	20	HBED	
CCC(CC)NC(=O)c1nnc(N2CCO[C@H](C#N)C2)n1C[C@@]1(O)CCN(C)C1	1762302881	PKWMWHUZKUMKEG-DNVCBOLYSA-N	405.503	-0.008	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](O)N3CCOCC3)C2)C1)C(F)(F)F	1779097859	YUTURKJNFYUNMB-HOCLYGCPSA-N	407.389	-0.415	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@H]2CNC(=O)C2)C1	1781773319	JSUHYDAFULDXHW-WHSLLNHNSA-N	419.526	-0.082	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@@H]3NC(=O)NC3=O)[C@H]2C1	1785152178	GATQUECNVYORSE-QTVXIADOSA-N	423.470	-0.635	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)C[C@@H]21	1788571692	SORVSELZTRYHNO-YYFQZIEXSA-N	422.482	-0.863	30	20	HBED	
Cc1cnc2c(C(=O)N3CC[C@H]4CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]4C3)cnn2c1	1791076914	PRRNCYOMTPMPPT-BPUTZDHNSA-N	411.418	-0.281	30	20	HBED	
COC(=O)[C@H]1CC=CC[C@@H]1C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21	1791239154	RIBZRWGEOWFBFC-WOYTXXSLSA-N	418.446	-0.191	30	20	HBED	
CCC(=O)N[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1793247353	MRLIKAJJRRDWRY-VESFRYNUSA-N	407.515	-0.038	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCC(=O)NC1)C2	1795597361	HGMSRAWNCVISAV-PNBKFKSVSA-N	405.499	-0.616	30	20	HBED	
C=CCC(F)(F)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nccnc1C(N)=O	1798357921	SSGAZKFPZLVADN-ZSBIGDGJSA-N	409.393	-0.010	30	20	HBED	
O=C1C[C@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC2(O)CCCCC2)C3)CN1	1800523790	BLSHCHZSLOMXJU-GGXPGOJBSA-N	403.479	-0.589	30	20	HBED	
CC(C)(C#N)C(=O)NC1CCN(C2CCN(C(=O)CC[C@@H](N)C(N)=O)CC2)CC1	1833146871	WBNKPQYYXXSECM-MRXNPFEDSA-N	406.531	-0.299	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)CN3CCCC3=O)CC2)CC1	1834627228	YYSGRKHVHNYAKS-UHFFFAOYSA-N	404.467	-0.732	30	20	HBED	
O=C1CC[C@H](C(=O)N2CCO[C@@]3(COCCN(C(=O)C/N=C/c4ccco4)C3)C2)N1	1835308818	OJPUHRBPMYBTSS-SFIWVIFNSA-N	418.450	-0.567	30	20	HBED	
CN1CCN(CCC(=O)N2CCO[C@@]3(COCCN(C(=O)C4(C#N)CC4)C3)C2)CC1	1835403108	BLGAFZSMPNZDPX-NRFANRHFSA-N	419.526	-0.616	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCN1CCOCC1)CCO2	1835449650	MYLINMQCVCGEKU-OAQYLSRUSA-N	407.511	-0.031	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)NC1CCN(C2CCN(C(=O)C(O)O)CC2)CC1	1835765445	JWHOJMDSPPWCOY-UOBPLZBXSA-N	412.487	-0.602	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)n[nH]3)C2)C1	1837396535	FSRAELREMJYVGA-AUUYWEPGSA-N	408.455	-0.242	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837440714	VEYATNHBZKIEJG-WDFHVHJUSA-N	420.510	-0.047	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(COCCN(C(=O)c3nc[nH]n3)C2)C1	1837441816	HCLUEYNNVCDOKK-FWOHHPOZSA-N	405.459	-0.654	30	20	HBED	
O=C1CC[C@H](C(=O)N2CCOC[C@@]3(CN(C(=O)C/N=C/c4ccco4)CCO3)C2)N1	1837562091	CMAJVNKOWVAZGY-SFIWVIFNSA-N	418.450	-0.567	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@H]2CCCS2(=O)=O)CCO3)C1	1839780071	XRFPXLVCSFUHEJ-VQIMIIECSA-N	412.508	-0.014	30	20	HBED	
C[C@@H](O)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3n[nH]c4ccc(C#N)cc34)C2)C1	1840027184	KBQVYEYOBAYPQA-XCLFUZPHSA-N	413.434	-0.115	30	20	HBED	
CC(C)n1cnc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)n1	1840042652	GWUHQNDFOPLXDA-SFHVURJKSA-N	405.411	-0.983	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CCCC34CN(C(=O)C[C@@H]3NC(=O)NC3=O)C4)c2c1	1845581250	QQTWGYNIKGWVBH-AWEZNQCLSA-N	421.417	-0.150	30	20	HBED	
CC(C)(C)OC(=O)N1CCOC[C@H]1C(=O)N1CC2(CCCN2C(=O)C#CC(=O)O)C1	1846195314	AVDCOMIAEZHQHD-AWEZNQCLSA-N	421.450	-0.086	30	20	HBED	
C#CCN1CCC(C(=O)N2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)CC1	108932990	UYVSXLKLYQCVOP-IAGOWNOFSA-N	412.556	-0.170	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(S(C)(=O)=O)CC1	479925406	ODQKOXNTWJKNLR-LBPRGKRZSA-N	400.482	-0.671	30	20	HBED	
CNS(=O)(=O)c1cccc(NC(=O)CNS(=O)(=O)c2ccc(C#N)nc2)c1	520556566	GHSDZAIVEFLZLD-UHFFFAOYSA-N	409.449	-0.222	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCC[C@H](CNS(N)(=O)=O)C2)CC1	539240436	VHVMHQOTMHZOGU-HZPDHXFCSA-N	400.549	-0.816	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)CNS(=O)(=O)c1cccc(C#N)c1	560353549	MYIQOOBWIHFCOX-UHFFFAOYSA-N	405.480	-0.089	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1-c1ccc2c(c1)OCCO2	603552802	MUAUNYSEFDWBPN-UHFFFAOYSA-N	423.454	-0.347	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)N2CCCC[C@H]2C(=O)OCC)C1=O	726042162	FEMISLBFOYMHLO-LBPRGKRZSA-N	409.395	-0.549	30	20	HBED	
CNS(=O)(=O)C[C@@H]1CCCN1C(=O)C/N=C1/NS(=O)(=O)c2ccccc21	749517434	VCDWULFHCJJCAW-NSHDSACASA-N	400.482	-0.735	30	20	HBED	
C[C@@H](CC(N)=O)NC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1	749749109	ALXHTUOWUUGWHZ-XOWCUBAISA-N	409.468	-0.182	30	20	HBED	
CCNS(=O)(=O)[C@H]1CCN(C(=O)C(=NOCC(=O)OCC)c2cc[nH]n2)C1	789996197	VWKXGJIYEJYWNB-NSHDSACASA-N	401.445	-0.766	30	20	HBED	
C#CCN=c1nc(N2C[C@H](C)O[C@H](COC)C2)[nH]c(N2C[C@@H](COC)O[C@H](C)C2)n1	804644158	BFZVXMLYPDUPFN-YVSFHVDLSA-N	420.514	-0.181	30	20	HBED	
O=C(CCN1CCN(C(=O)[C@H]2CCCO2)CC1)NCCN/C(O)=C1/N=CC=CC1=O	1116037946	ZJQXVGXDIWEAIN-OZNQOIHVSA-N	419.482	-0.658	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CC[C@]2(C1)CN(C(=O)[C@@H]1C[C@H](O)CN1)CCO2	1779107135	YGYMHBPJWBIBTI-VYGOWBLNSA-N	410.471	-0.932	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(CCN(C(=O)Cn3ccncc3=O)C2)C1	1782662486	UULGHXHDWRRBGF-HXUWFJFHSA-N	416.482	-0.645	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@]2(CCN(C(=O)CN(C)C(=O)C(=O)O)C2)C1	1782751855	BMQUDCSSIJPVKH-INIZCTEOSA-N	403.382	-0.429	30	20	HBED	
C[C@@H](C(=O)N1CC[C@@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1)n1cnnn1	1784597438	CBYYFPKQTFTJIO-OXJNMPFZSA-N	416.482	-0.237	30	20	HBED	
Cc1cn(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C4(C#N)CC4)[C@H]3C2)c(=O)nc1O	1786698555	IVWBZEPPRRJRMG-KKUMJFAQSA-N	415.450	-0.459	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(C)(C)NCCC#N)[C@H]2C1	1786859790	HKMRLSGHNBKZFO-HJWJTTGWSA-N	407.515	-0.227	30	20	HBED	
C[C@@H](C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C/N=C/c3ccco3)[C@H]2C1)n1cnnn1	1788681167	OKKSDBOJUOESBJ-OFLYOZOCSA-N	415.454	-0.074	30	20	HBED	
O=C(CN1CCOC1=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2	1793163497	HDNVTPCDNWKRKF-HGKCTWBKSA-N	419.478	-0.273	30	20	HBED	
CC[C@@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797739869	KMHDXPGLKBXXBJ-IXNXFKATSA-N	407.515	-0.038	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)NC(=O)CC)C2)C1	1831388822	YBOJWVCSUJMTJP-RZQQEMMASA-N	409.483	-0.604	30	20	HBED	
Cc1noc(C)c1CC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1832561662	TYZRTLYPPVLCSM-IBGZPJMESA-N	405.407	-0.622	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnc(C)nc3)CCO2)C1	1833808445	OWYAVYDWGUFNFD-YWZLYKJASA-N	402.451	-0.107	30	20	HBED	
N#CC1(C(=O)NC2CCN(C3CCN(C(=O)CC[C@H](N)C(N)=O)CC3)CC2)CC1	1834599879	WUQROIGSTIKHHE-INIZCTEOSA-N	404.515	-0.545	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)Cc1ccc(F)cn1)CCO2	1836036029	OFYULSGNEXSMRL-IBGZPJMESA-N	405.382	-0.692	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@@]2(C1)CN(C(=O)c1cnc(O)[nH]1)CCO2	1838067380	AODPHDNEHIJOCU-GWJWUGQSSA-N	420.470	-0.343	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(OC2CCN(C(=O)[C@@H]3CCNC(=O)C3)CC2)CC1	1838774164	QCRYAZDFYYAESZ-CQSZACIVSA-N	405.451	-0.401	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)CNC(=N)N)C3)C2)cc1	1838950470	XVNRUHPCGGHFIU-IBGZPJMESA-N	400.439	-0.889	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccc(CC#N)cc3)CCO2)C1	1839363318	DSNDJZXAVFMORR-HRAATJIYSA-N	414.462	-0.043	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#C)C2)C1	1840909523	VBOSEWKUYOQHRN-HRAATJIYSA-N	419.478	-0.007	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(CCCN2C(=O)Cn2cnnn2)C1	1843085577	SEZYMTZLTMYMMJ-CQSZACIVSA-N	417.470	-0.207	30	20	HBED	
CN(C)C(=O)Cn1ccc(NC(=O)C(=O)N2CCCN(c3ccccc3C#N)CC2)n1	439591840	DJNWBVWRGMFVCD-UHFFFAOYSA-N	423.477	0.520	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)Nc2ccc(OC)c(OCC(N)=O)c2)C1=O	440266733	MPYHHFFKZASENS-ZDUSSCGKSA-N	404.423	-0.257	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccc([N+](=O)[O-])c(OC)c2)c(=O)n1C	538841493	DKBPWHFHTPMQGN-UHFFFAOYSA-N	418.431	-0.371	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)N[C@H]1CCN(C(=O)C2CCCC2)C1	588780857	CHYQPWFHVLUCGP-AWEZNQCLSA-N	415.498	0.162	30	20	HBED	
C#CCNC(=O)[C@H](C)OC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	741007405	IODVGZHXMVHRKE-INIZCTEOSA-N	407.492	-0.018	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1	761032745	MPPSUUAVYDBZDX-UHFFFAOYSA-N	423.514	-0.441	30	20	HBED	
CCCNC(=O)CN(C)C(=O)COC(=O)CNS(=O)(=O)c1cccc(C#N)c1	917229398	WJWKMMGBDPALOX-UHFFFAOYSA-N	410.452	-0.636	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2c(C)nn(C)c2C)c1=O	917356573	MCRGJQWBRWYEQP-UHFFFAOYSA-N	401.492	-0.288	30	20	HBED	
C[C@@H](CC#N)N(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCNS(C)(=O)=O	1509953993	MVTSHHZMVZBFBJ-RYUDHWBXSA-N	404.518	-0.532	30	20	HBED	
C[C@@H](C#N)CN(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCNS(C)(=O)=O	1750076393	MTGCFRDVWCGUSU-RYUDHWBXSA-N	404.518	-0.675	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)c3nccnc3C(N)=O)C2)C1	1779872896	HGVCTSNLPDBGDI-ORAYPTAESA-N	403.439	-0.390	30	20	HBED	
CN(CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C2(C#N)CCC2)C1)C(=O)C(=O)O	1783128074	SDSLLSIBOKAIHR-JLTOFOAXSA-N	420.466	-0.263	30	20	HBED	
CC(=O)N[C@@H](C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21)C(C)(C)C	1784313327	YKXPRKXDKWSETR-XSWJXKHESA-N	407.467	-0.395	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCNC3=N)[C@H]2C1	1786843085	SKMQRHOCUGNDIE-VGWMRTNUSA-N	407.515	-0.621	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1O	1797121741	URWJOCPHJROBKA-IWSXDTNSSA-N	421.494	-0.173	30	20	HBED	
CS(=O)(=O)CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@@H]1CCCCO1	1797811123	HYMKNNDQKXUVJF-PDKGIWBQSA-N	417.484	-0.850	30	20	HBED	
O=C(C/N=C/c1ccco1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnc(O)nc1O)C2	1797838744	UNHUUIHFHGMTNQ-APBAFYQPSA-N	415.406	-0.197	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)Cn3nccn3)c2c1	1799412426	DXURINCAIDZZOX-ZSBFGKGUSA-N	420.433	-0.071	30	20	HBED	
C#CCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](COC(C)=O)OC(C)=O)C2	1800995389	CXVWQFNKOZANEQ-SFNKJDCFSA-N	408.451	-0.126	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CNC(=O)C(F)(F)F)c1	1801034979	UCURNYDLIHLRJF-GNXNZQSNSA-N	413.356	-0.232	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1CCCC1	1802188718	PLSUWBLSOJBYKZ-OSQPQIOTSA-N	404.511	-0.080	30	20	HBED	
O=C(O)C#CC(=O)NC[C@H]1CCN(C(=O)c2cccc(=O)n2O)[C@H]1c1cccnc1	1812873619	CTWUBIGPDKTNSY-KUHUBIRLSA-N	410.386	-0.112	30	20	HBED	
C[C@H](S)C(=O)NC[C@H]1CCN(C(=O)CN2CC(=O)NC2=O)[C@@H]1c1cccnc1	1813036126	QDHPIBXAYXXTIO-NORZTCDRSA-N	405.480	-0.043	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cccc(=O)n3C)CCO2)C1	1833869332	IYGUAGWVKYBPRT-KKSFZXQISA-N	417.462	-0.506	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835675272	LOOJXICAMYIJJB-UWJYYQICSA-N	420.510	-0.237	30	20	HBED	
CN[C@@H](CC(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1)C(=O)O	1837886492	HDLAIEMJPLZCQM-HNNXBMFYSA-N	409.439	-0.864	30	20	HBED	
CCc1noc(C)c1C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1838060507	ORDDHMQONJSVBS-IBGZPJMESA-N	405.407	-0.297	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnn4c3CCC4)CCO2)C1	1839530651	CFSFRKVTHFZTRL-IERDGZPVSA-N	416.478	-0.062	30	20	HBED	
C[C@H](Nc1cccnc1)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041276	BIQKVEGRNRFMBD-YWZLYKJASA-N	416.434	-0.574	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CSc3nc[nH]n3)C2)C1	1840166066	SZRXVOPBEFFLFQ-XHDPSFHLSA-N	401.514	-0.329	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCn3ccnn3)CCO2)C1	1840447791	FKUPXHHGNXVDSJ-LPHOPBHVSA-N	422.486	-0.075	30	20	HBED	
COC(=O)c1ccsc1N1CC[C@@H](NS(=O)(=O)N2CCO[C@H](C#N)C2)C1=O	410146022	RSUWOTLTNHGZLX-ZYHUDNBSSA-N	414.465	-0.301	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CC(OCC(=O)N(C)C)C1	460810623	IQFRCQAEOXOEAL-UHFFFAOYSA-N	411.422	-0.299	30	20	HBED	
CC(C)NC(=O)CNS(=O)(=O)CCC(=O)N1CCN(c2cc(C#N)ccn2)CC1	468190760	CJNXGFLULLDRPB-UHFFFAOYSA-N	422.511	-0.564	30	20	HBED	
COC(=O)CN(CC#N)CC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1	471148628	UMURUWOLMBBETB-UHFFFAOYSA-N	424.479	-0.678	30	20	HBED	
COC(=O)Cn1ncc(NC(=O)C(=O)N2CCN(c3cc(C#N)ccn3)CC2)c1C	483685901	TZDNMEIPWHEYEP-UHFFFAOYSA-N	411.422	-0.082	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)NCCCCNS(=O)(=O)N(C)[C@H](C)CC#N	509190229	NWXGHERKVBJGKS-OKILXGFUSA-N	408.550	-0.097	30	20	HBED	
C=C(C)CN(CC)C(=O)[C@@H](C)N1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	533378604	LKWDWZYMWUNRRP-IAGOWNOFSA-N	414.572	-0.280	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCc2cc(OC)ccc2OC)CC1	550750513	PCNDMMSIGBLRKB-UHFFFAOYSA-N	418.494	-0.191	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1	553911681	DFNWGYSGFHKQQW-UHFFFAOYSA-N	403.439	-0.686	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)C(=O)N[C@@H]3CCN(CC(F)(F)F)C3=O)CC2)nc1	554404302	UXWUDUSPRDDACN-CYBMUJFWSA-N	424.383	-0.119	30	20	HBED	
CNC(=O)c1ccc(CNC(=O)C(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)cc1	555987693	ZJVMJUSPZSMORM-UHFFFAOYSA-N	423.477	-0.075	30	20	HBED	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@H](CNS(N)(=O)=O)C2)c1	606833298	PILCEJWCQJWNCD-CYBMUJFWSA-N	416.525	-0.204	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)CC1	729281460	BRSYCXOUWROAEP-IERDGZPVSA-N	417.510	-0.229	30	20	HBED	
CCOC(=O)C(=O)N1CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1	736132126	SJJQGWDPGLSJFB-UHFFFAOYSA-N	422.463	-0.651	30	20	HBED	
CN(C(=O)OC(C)(C)C)C(C)(C)C=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	770607347	JTMDNQDWUMCPLO-UHFFFAOYSA-N	417.488	-0.006	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC)CC1	776648557	QIRYCVJPCJCMRY-MRXNPFEDSA-N	424.498	-0.274	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@@](C)(O)CO)cc1	797377420	FRFOQDRXKNDSBC-HDAKKWKLSA-N	412.468	-0.703	30	20	HBED	
Cc1nn[nH]c1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	805547867	VYWIVIAYPNDQLA-UHFFFAOYSA-N	418.435	-0.325	30	20	HBED	
N#Cc1cncc(S(=O)(=O)NC(=O)CCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)c1	813984256	OAKGQVXVURKWGS-QHSBEEBCSA-N	404.404	-0.689	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@@H]1CCCN(O)C1=O	816758401	OPBMZMLOJBWZSH-CQSZACIVSA-N	413.452	-0.174	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)NCCCN(C)S(=O)(=O)CC)c1	915299832	UOSCPMWOKMWDCY-UHFFFAOYSA-N	401.510	-0.001	30	20	HBED	
C=CCn1cc(C(=O)NC2(CO)CCN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)CC2)nn1	1080865551	XWFPGPIGJVBWBP-VUBIOHBQSA-N	401.467	-0.029	30	20	HBED	
CC(C)C(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CCS(C)(=O)=O	1322530660	INIHPUPTVFMVAK-UHFFFAOYSA-N	408.505	-0.584	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CC[C@H](N)C(N)=O)C2	1779332634	JXNSLFOWUBZEGF-GXYOHSSGSA-N	424.542	-0.334	30	20	HBED	
C[C@@H](C(=O)N1CC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1)N1CCN(C)CC1	1781099866	ZPTJNLDWUKAFKL-HRAATJIYSA-N	414.510	-0.034	30	20	HBED	
COC(=O)CSCC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782010831	GRQCDKKKDPEOES-FZKQIMNGSA-N	412.464	-0.506	30	20	HBED	
C[C@@H](C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(C)(C)NCCC#N)[C@H]2C1)n1cnnn1	1786860227	QIFFPOYSZLYWRW-VGWMRTNUSA-N	418.502	-0.504	30	20	HBED	
O=C(Cn1cncn1)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21	1787087993	UBLIOQQAYBGZQJ-MAMRZYFJSA-N	403.487	-0.271	30	20	HBED	
C=C(C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CC(=O)NC1=O)C(F)(F)F	1793834412	RMUNXQLPRFFDEL-DDFAGTSDSA-N	404.345	-0.754	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nc[nH]c1[N+](=O)[O-]	1796401322	JZLLADJEEZWFRB-CLLJXQQHSA-N	419.442	-0.197	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COc1ccc(O)nn1)C2	1797711326	SBQUFTXDELRXEC-KYZVSKTDSA-N	420.466	-0.276	30	20	HBED	
CN1CCN(CC(=O)NC[C@@H]2CCN(C(=O)C#CC(=O)O)[C@H]2c2cccnc2)CC1	1809603416	BOHMVWYQIBOMFT-UWJYYQICSA-N	413.478	-0.577	30	20	HBED	
O=C(C#CC1(O)CCCCC1)NC1CCN(C2CCN(C(=O)C(O)O)CC2)CC1	1835747749	HCHLZYRXZYSZSA-UHFFFAOYSA-N	407.511	-0.433	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3cncn3)CCO2)C1	1836134162	OREGVNIVAXAMLG-IBGZPJMESA-N	419.486	-0.984	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)Cn3cncn3)CCO2)C1	1837640007	ZKYYCOCOWAKOMN-MBOZVWFJSA-N	421.498	-0.038	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)C[C@@](C)(O)CC(=O)O)C2)C1	1840164862	QXZMXKLWZGIHRZ-JCURWCKSSA-N	404.485	-0.623	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CCCC12CN(C(=O)[C@H](O)N1CCOCC1)C2	1846979541	BRARCWVQHDHFCZ-IBGZPJMESA-N	414.462	-0.209	30	20	HBED	
N#Cc1ncccc1S(=O)(=O)N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1	428374607	OLOJQKIKEDTIGR-CYBMUJFWSA-N	400.482	-0.232	30	20	HBED	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)CN2C[C@@H](O)C[C@H]2CO)CC1	462342365	TYESIGGSRMWSEE-KBPBESRZSA-N	401.423	-0.118	30	20	HBED	
COC(=O)C1CCN(S(=O)(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)CC1	465500588	ZIDUHOABEZCZEW-ZDUSSCGKSA-N	408.484	-0.011	30	20	HBED	
N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCN(C(=O)C(=O)NC2CC2)CC1	471302297	AXAZYRQCCWANSL-UHFFFAOYSA-N	407.408	-0.422	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@@H]1CCN(c2cnn(C)c2)C1=O	482190642	GGYZZAWPVQNWDP-MLGOLLRUSA-N	416.463	-0.120	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)[C@@H]1CC[C@H](C(=O)N2CCOCC2)O1	500929759	ZBOBTWNYRPVMMD-UAGQMJEPSA-N	414.466	-0.208	30	20	HBED	
N#CC(C(=O)[C@@H]1CCCOC1)=c1sc(=Cc2ccsc2)c(=O)n1CC(N)=O	530317991	ZSODURAQFXLUGF-GFCCVEGCSA-N	403.485	-0.045	30	20	HBED	
CC(C)CNC(=O)C(C#N)=c1sc(=Cc2cc(F)cc(F)c2)c(=O)n1CC(N)=O	534404473	BXCOFQUGTGSMMT-UHFFFAOYSA-N	420.441	-0.051	30	20	HBED	
N#CC(C(=O)[C@H]1CCOC1)=c1sc(=Cc2cccc(F)c2)c(=O)n1CC(N)=O	548289996	SZMRUGJSXLZRHZ-LBPRGKRZSA-N	401.419	-0.357	30	20	HBED	
N#CCc1cccc(C(=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)c1	609851797	TZKPPLYYDPDPIR-KRWDZBQOSA-N	404.492	-0.186	30	20	HBED	
C=CCNC(=O)NC(=O)COC(=O)CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1	738673913	MOKZMNHVJYSVJZ-UHFFFAOYSA-N	414.396	-0.230	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(COC)o2)c(=O)n1CCOC	765145804	SUXYPDKNDZUHES-UHFFFAOYSA-N	421.475	-0.439	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)C(=O)Nc1ccc(F)c(S(=O)(=O)N(C)C)c1	806967037	CRCGYUOXXXMADQ-UHFFFAOYSA-N	421.472	-0.269	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)[C@@H]3CCc4nnn(C)c4C3)CC2)o1	811345947	SCKUDIIYEWLVOT-CYBMUJFWSA-N	413.438	-0.020	30	20	HBED	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)NCCNc1ccc(C#N)cn1	812874336	BPYOHIJBPSOTIT-CQSZACIVSA-N	408.484	-0.300	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)CCC(=O)N2CCN(c3ncccn3)CC2)CC1	1327191553	TXNOAQYWLDNSMC-UHFFFAOYSA-N	412.494	-0.107	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CCO[C@@]3(CCN(C(=O)C4=NNC(=O)C4)C3)C2)c1	1778940300	USEAXJMMRAPKHS-HXUWFJFHSA-N	411.418	-0.114	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1CC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1779069210	OSJKFGWSKBGMOQ-PXNSSMCTSA-N	406.435	-0.276	30	20	HBED	
O=C1CC[C@H](C(=O)N2CCO[C@]3(CCN(C(=O)/C=N/O[C@@H]4CCCCO4)C3)C2)N1	1779104268	HMQIEUYDRFBDFK-YWLLBTAJSA-N	408.455	-0.376	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2CC[C@@]3(C2)CN(C(=O)[C@@H](N)CCC(N)=O)CCO3)c1	1782056361	AANULHOXLINEQY-LAUBAEHRSA-N	413.478	-0.097	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)[C@H]3C[C@@]34C(=O)Nc3ccccc34)C2)C1	1783499385	IWBSJHGJJVEJLA-YDFBLROQSA-N	423.425	-0.186	30	20	HBED	
Cn1ncnc1C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/N3CCCCC3)[C@H]2C1	1788601048	GKIGJGXGHYCSCM-LSMWYUCKSA-N	403.487	-0.120	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1cc([N+](=O)[O-])cn1)C2	1793340249	CICIFGUYQUVHGH-VWPFQQQWSA-N	405.411	-0.581	30	20	HBED	
CC(C)[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1C(=O)C=CC1=O	1793610995	JSJXPSFOCFWAMQ-GGNLRSJOSA-N	409.508	-0.155	30	20	HBED	
N=C(N)NCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#Cc1ccc(Cl)cc1)C2	1795535456	SKSCIKAIOAPJKW-ZSBFGKGUSA-N	403.870	-0.236	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)N(C)C(C)=O	1796452158	VOXQJUUCMVRYOJ-LTVIDOHMSA-N	406.483	-0.699	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc2c(c1)NC(=O)CO2	1797451086	PMYRZCUEAMDXPH-DBWKPXFBSA-N	413.386	-0.691	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C3CCN(C)CC3)CCO2)C1	1829885951	VRCZHVSLDAXUMP-DYESRHJHSA-N	407.511	-0.177	30	20	HBED	
C=CCC(CC=C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3C[C@H](O)CN3)C2)C1	1830643148	SIVLXEDYBLIMFN-BBTUJRGHSA-N	407.511	-0.066	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)NC(=O)NCC)C2)C1	1831397388	XCMGKHPOEQIWJW-JXXFODFXSA-N	424.498	-0.811	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)CC[C@H](N)C(N)=O)CC2)CC1	1834733654	DMXOCDIJARDGTJ-YJBOKZPZSA-N	421.542	-0.811	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@H]4CCCS4(=O)=O)C3)C2)CC1	1835346564	HECBQMPITWGLMO-KDOFPFPSSA-N	411.480	-0.676	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCCC3=O)CCO2)C1	1835411555	FRNLDEGUGRTLBB-HRAATJIYSA-N	423.510	-0.362	30	20	HBED	
C=CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](COC(C)=O)OC(C)=O)CCO2	1837502419	LQIFAPNXPJCZIF-VQIMIIECSA-N	412.439	-0.486	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)C/N=C/c1ccco1)CCO2	1837565746	ZMUJIMCNRRUMKF-LKQKOTCASA-N	403.391	-0.757	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)c2cnc(O)[nH]2)CCO3)c1	1838069624	ATDMCGVUFKHDJN-GOSISDBHSA-N	400.395	-0.301	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCC(N)=O)C2)C1	1839176572	VULKFSNQXPPUGT-LJQANCHMSA-N	411.455	-0.782	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NC[C@@H](O)CS(=O)(=O)c1cccs1	409508830	UGPRJGRMRWMVHU-GFCCVEGCSA-N	411.527	-0.421	30	20	HBED	
Cc1ccc(C(=O)N(C)C[C@H](O)CN2CCOCC2)cc1S(=O)(=O)NCC#N	434476734	AAKBITZBGYRXJK-INIZCTEOSA-N	410.496	-0.438	30	20	HBED	
CCNC(=O)N1CC[C@H](NC(=O)C(=O)Nc2nn(-c3ccc(C#N)cn3)cc2C)C1	460722180	XZYJVGAEJWTYCW-AWEZNQCLSA-N	410.438	0.306	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CC[C@@H](NC(=O)NC)C2)cc1	468071153	MUMUDACXHWABMB-CQSZACIVSA-N	423.495	-0.039	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)C3CCN(S(N)(=O)=O)CC3)C2=O)cc1	490278396	LFHPBQSUAQYLHI-MRXNPFEDSA-N	405.480	-0.309	30	20	HBED	
CCn1cc(C#N)c(=O)n(Cc2nnnn2-c2ccc(S(C)(=O)=O)cc2)c1=O	497655351	CNISPXXYUPXUHE-UHFFFAOYSA-N	401.408	-0.671	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)NCCCCNS(=O)(=O)N(C)[C@@H](C)CC#N	509190228	NWXGHERKVBJGKS-KBPBESRZSA-N	408.550	-0.097	30	20	HBED	
N#Cc1cccc(OCCN2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)c1	533514932	DFMLDOFKMJWCEB-QGZVFWFLSA-N	406.508	-0.142	30	20	HBED	
CNCCCc1n[nH]c(NC(=O)c2cc(C)c3c(=O)n(C)c(=O)n(C)c3n2)c1C#N	535510211	GUWGVEULHGJJPE-UHFFFAOYSA-N	410.438	-0.060	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2cnn(Cc3ccccc3)c2)CC1	550939532	QWQNFJPQNIPLGC-UHFFFAOYSA-N	424.505	-0.006	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CC[C@H](CC(N)=O)C2)CC1	588977115	BQXYYJPPSLQEAI-OAHLLOKOSA-N	419.507	-0.412	30	20	HBED	
N#Cc1ccc(NCC(=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1	609851821	VVQWSQVWRLQOBG-KRWDZBQOSA-N	419.507	-0.582	30	20	HBED	
C=C(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](NS(C)(=O)=O)C1	670199386	XSXTXUASOVUTCI-OLZOCXBDSA-N	420.561	-0.018	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@H](C)C(=O)Nc2sccc2C(N)=O)C1=O	726043459	OBHPAYQXGLZRRT-MRVPVSSYSA-N	408.392	-0.306	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)C2=NN(c3ccccc3)C(=O)[C@@H](C)N2)CC1	729256553	BFQYLFUYUKJDBF-MRXNPFEDSA-N	410.478	-0.392	30	20	HBED	
CCS(=O)(=O)NCCOC(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21	731691087	OBSNPCWCYQMWQN-UHFFFAOYSA-N	403.482	-0.012	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)CC1	761038000	RKWIDLSQKCSWLO-CQSZACIVSA-N	408.480	-0.130	30	20	HBED	
N#CC1(CS(=O)(=O)NC(=O)[C@@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)CCCC1	779321918	VLZJWORSUMSMEC-CHWSQXEVSA-N	417.509	-0.448	30	20	HBED	
N#Cc1ccc(S(=O)(=O)CCN2C(=O)N[C@H](CC(=O)N3CCCC3)C2=O)nc1	808023474	MRXBWLQRTWZMII-CYBMUJFWSA-N	405.436	-0.340	30	20	HBED	
C=CCCn1cc(C(=O)NC[C@]2(O)CCN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C2)nn1	1039831641	YRKPRAKHSRDLFW-OKBPXRLSSA-N	401.467	-0.029	30	20	HBED	
N#Cc1cn(CCC(=O)N[C@@H]2CCCN(CCN3CCOCC3)C2)c(=O)nc1O	1175933182	PDUJLEFIOJWPCA-MRXNPFEDSA-N	404.471	-0.877	30	20	HBED	
CN(C)C(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(c2cc(C#N)ccn2)CC1	1314642699	IPFXAAUESZEIEG-OAHLLOKOSA-N	423.481	-0.089	30	20	HBED	
CN(C)CCNC(=O)C1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	1566132129	WLPMMNAVQPZJRJ-UHFFFAOYSA-N	421.523	-0.247	30	20	HBED	
COCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@](F)(C#N)C1	1698068456	JEBDSEVPKCNSDZ-IUODEOHRSA-N	402.452	-0.301	30	20	HBED	
N#Cc1ccc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)[C@@H](N)CCC(N)=O)[C@H]3C2)cc1	1786802283	DXXPHWPXQHURQT-XSLAGTTESA-N	413.478	-0.256	30	20	HBED	
O=C(/C=N/N1CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CCC(=O)N3)C[C@@H]21	1788601786	KLDXTTLUBNPLJA-HGRLGPAASA-N	405.499	-0.284	30	20	HBED	
C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)COCCOCCOCCOC)C[C@@H]21	1790794795	PCGQXEBURSKTPC-BZSNNMDCSA-N	412.483	-0.705	30	20	HBED	
O=C1C[C@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)/C=N/N4CCCCC4)C[C@@H]32)CN1	1790857522	YSWQDTDIPKXWPO-VZTHYTPZSA-N	405.499	-0.426	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CCC(=O)NC1	1792582584	AJNWYHLORDKLTF-AFIMGQEJSA-N	407.467	-0.388	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1C(=O)C=CC1=O	1793612877	IVWRJUMDAAEUKD-ZTENYAIWSA-N	420.466	-0.308	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C(=O)O)ncn1	1794369940	VDSIULFMWJUXCC-VZAMPYOESA-N	418.450	-0.049	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](S)C(C)C)C2	1797964166	OFBWGDLUJXVDSI-YIDVYQOGSA-N	401.529	-0.319	30	20	HBED	
N#Cc1c[nH]c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2cnncc2C(=O)O)C3)c1	1798693710	HAHAJZRFRGOCHF-DRXBFXEBSA-N	410.390	-0.108	30	20	HBED	
COc1ccc2[nH]cc(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)C#CC(=O)O)c2n1	1800777995	PNYGQQUARMXQJZ-KSPBDQMDSA-N	412.402	-0.137	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2)n1cncn1	1801357862	WCZAXLNOBJXOPA-UJNWPNOOSA-N	420.470	-0.042	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)Cn4ccncc4=O)C3)C2)C1	1829672652	VSJXSIOPRDNOCY-HXUWFJFHSA-N	402.451	-0.334	30	20	HBED	
COc1nccnc1C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1833972073	PGOJAVFCNSXDBF-UHFFFAOYSA-N	415.450	-0.242	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@@]3(CN(C(=O)Cn4cncn4)CCO3)C2)c1	1836137493	NGLOINJHTOPJLR-HXUWFJFHSA-N	410.434	-0.080	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CCCO1)CCO2	1836217133	QUVKQHZCNDGXMC-AQZVRURSSA-N	407.467	-0.520	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc[n+]([O-])cc3)C2)C1	1837398539	DCLARORMJOXWNI-LAUBAEHRSA-N	419.478	-0.037	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)COCCO)C2)C1	1837400298	CEAZYIMTTMPEOR-KXBFYZLASA-N	400.472	-0.975	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)Cn4cncn4)C3)C2)c1	1838906042	NEVVFDNYFSHVJX-FQEVSTJZSA-N	410.434	-0.080	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CNC(=O)C3)C2)C1	1839176182	ALLBQOLSJAQLOV-QRWLVFNGSA-N	423.466	-0.912	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)C3CCN(C(=O)OCC)CC3)C2)C1	1839811878	UJKJRCAANCRRPA-FQEVSTJZSA-N	407.467	-0.056	30	20	HBED	
CC(C)(C)OC(=O)N1CCOC[C@@H]1C(=O)N1CC2(CCCN2C(=O)C#CC(=O)O)C1	1846194644	AVDCOMIAEZHQHD-CQSZACIVSA-N	421.450	-0.086	30	20	HBED	
N#Cc1ccccc1N1CCN(C(=O)CNS(=O)(=O)c2c[nH]c(C(N)=O)c2)CC1	468980409	LSSLCPXZQZFUDC-UHFFFAOYSA-N	416.463	-0.388	30	20	HBED	
COC(=O)c1cn(C2CN(C(=O)[C@H](C)NS(=O)(=O)c3cccc(C#N)c3)C2)nn1	500033379	LGCFJIVQVLMUMX-NSHDSACASA-N	418.435	-0.313	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCS(=O)CC2)CC1	522080940	GCQYQUMEPSNVIF-UHFFFAOYSA-N	410.521	-0.545	30	20	HBED	
COC(=O)C[C@@H]1C(=O)NCCN1CC(=O)N1CCN([C@@H](C#N)c2cccs2)CC1	537260403	UUKMWSSZVXAHNN-CABCVRRESA-N	419.507	-0.180	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN(C(=O)[C@H]3CCCN3C)CC2)CC1	539248888	GBFCYMYZIWYDRI-MOPGFXCFSA-N	404.559	-0.083	30	20	HBED	
COc1ccc(CC(=O)OCC(=O)NCC#N)cc1S(=O)(=O)N1CCOCC1	731232517	XRRNIKHDNXDJPL-UHFFFAOYSA-N	411.436	-0.558	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@@H](C)CS(=O)(=O)c2ccc(OC)cc2)CC1	735044486	PXAOIUWYNVDKBU-INIZCTEOSA-N	421.519	-0.001	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)C(=O)Nc2cc(S(=O)(=O)NC)ccc2C)CC1	749641086	XIBGWJGBHHTGAT-UHFFFAOYSA-N	420.491	-0.170	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1	777287914	QSDUULKXFHNHQC-PXLXIMEGSA-N	421.479	-0.144	30	20	HBED	
C#CCN1CCC(C(=O)NC[C@@H](COC)NC(=O)C2CCN(CC#C)CC2)CC1	783730733	WRBRPXVJKSRPHR-FQEVSTJZSA-N	402.539	-0.076	30	20	HBED	
CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CC[C@](O)(C(N)=O)C1	788620397	DHACUQBRFDTMQM-SCLBCKFNSA-N	408.480	-0.267	30	20	HBED	
CC(=O)NCCNC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1	918241579	IIDHPEFRJXZLHD-RCCKNPSSSA-N	409.468	-0.310	30	20	HBED	
CC(C)C[C@H](NC(=O)Cn1cc(C#N)c(O)nc1=O)C(=O)N1CC[C@H](N(C)C)C1	1556827874	YXORJONUQLTFMF-GJZGRUSLSA-N	404.471	-0.486	30	20	HBED	
C=C(Cl)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)CC1	1593884665	JCEWQVZEILKINH-GFCCVEGCSA-N	418.907	-0.310	30	20	HBED	
CCS(=O)(=O)N1CCC([C@H](C)N(C)C(=O)Cn2cc(C#N)c(O)nc2=O)CC1	1638305779	PEOLKJAFISATJH-LBPRGKRZSA-N	411.484	-0.271	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C3(C#N)CC3)C[C@@H]21	1784441298	LKUIWWXPAVEWGO-AJNGGQMLSA-N	412.512	-0.402	30	20	HBED	
C#CCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)NC(=O)c3cnccn3)[C@H]2C1	1788705230	NUZLQVBSZPEVCY-OVWQWFNUSA-N	413.478	-0.012	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)NC(=O)NCC)C2	1792489952	FLAURZZPLJMWOR-ANXROHHTSA-N	421.498	-0.858	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)N1C[C@H]3C[C@@H]3C1)C2	1792490040	IYHYJWWSJWYAEL-FARFUMPUSA-N	416.522	-0.225	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)Cn1ccnc1)C2	1792491326	LISOTFWJZZELDJ-APWUAGKRSA-N	415.494	-0.033	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](CC)NC(C)=O	1792529734	RUZXPEVFSZGFCO-XCQGWFOSSA-N	406.483	-0.651	30	20	HBED	
CN1CCN(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C(C)(C)NCCC#N)CC1	1795598092	DQVOHWLXHCZLOD-IZZQQSIFSA-N	420.558	-0.895	30	20	HBED	
N#Cc1cc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C2=NNC(=O)C2)ccc1F	1797683651	BKZQCOOPHAPXSP-HBCWATKFSA-N	413.409	-0.295	30	20	HBED	
CC(C)(C)OC(=O)NC(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800773368	ABZMBOFZFIWGEN-YWVIFJGQSA-N	423.466	-0.033	30	20	HBED	
CNC(=S)NCCC(=O)N[C@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825666513	GPRSWSWGEITISY-VIFPVBQESA-N	409.493	-0.373	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc[nH]3)C2)C1	1829764384	KRVJAYCMQKHQCE-LLHWWHOWSA-N	403.439	-0.662	30	20	HBED	
CNC(=S)NCCC(=O)N1CCOC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831216254	HEUAYTVTEKLIMS-LJQANCHMSA-N	408.524	-0.660	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)COC(=O)C(F)(F)F)CCO2	1837321804	WXJMKIHMAPVIBW-MRXNPFEDSA-N	406.357	-0.038	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CSC(=N)N)C2)C1	1837396302	ATYZKZPFBPNMRQ-FZKQIMNGSA-N	414.528	-0.357	30	20	HBED	
CC[C@H](NC)C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837441789	GLVIMIZDKCWHGI-FXDLTUPKSA-N	409.531	-0.088	30	20	HBED	
CN1CCN(CC(=O)N2CCC(OC3CCN(C(=O)C#CC(=O)O)CC3)CC2)CC1	1838288181	BEXKZUCSJXGROM-UHFFFAOYSA-N	420.510	-0.680	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3cc[nH]n3)CCO2)C1	1839722307	LZFQWCDPYGMFOF-FQEVSTJZSA-N	420.466	-0.082	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)COc3ccccc3F)C2)C1	1840044587	MPPHSYBEKZJGOK-HXUWFJFHSA-N	420.393	-0.251	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CCO2	1840606136	RCIPXAPMACILKO-DYSQQHGWSA-N	419.478	-0.806	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)CCO1	409554143	ZFXIEILOOJIVSX-AWEZNQCLSA-N	408.436	-0.358	30	20	HBED	
CCN(CCC#N)S(=O)(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	409582290	OYNJEQWWEXKWGP-UHFFFAOYSA-N	405.458	-0.057	30	20	HBED	
CCOC1CC(CNS(=O)(=O)N(CCC#N)CCOC)(N2CCOCC2)C1	410427369	OICJZNNEVNTOKW-UHFFFAOYSA-N	404.533	-0.047	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1	430539918	MHGHKQZYXSUDAS-AEFFLSMTSA-N	408.499	-0.913	30	20	HBED	
N#Cc1c(F)cccc1-n1ccc(NC(=O)C(=O)N2CCN3C(=O)NC(=O)[C@H]3C2)n1	442022223	BAZROFXHSWMQHV-CYBMUJFWSA-N	411.353	-0.416	30	20	HBED	
N#C[C@@]1(NC(=O)CNS(=O)(=O)c2c[nH]c(C(N)=O)c2)CCc2ccccc2C1	474662346	WDVWWJZSIYBSSR-GOSISDBHSA-N	401.448	-0.041	30	20	HBED	
COCCCn1nccc1C=c1sc(=C(C#N)C(=O)[C@H]2CCOC2)n(C)c1=O	559154423	JZPASVBBEFRRGY-ZDUSSCGKSA-N	402.476	-0.212	30	20	HBED	
COCCCS(=O)(=O)N1CCN(C(=O)C(=O)N2CCc3ccc(C#N)cc32)CC1	579618701	ICFDLDKDOZTTJN-UHFFFAOYSA-N	420.491	-0.042	30	20	HBED	
CNC(=O)[C@@H]1CN(c2nc(C)cc(N3CCO[C@@H](C(=O)NC)C3)c2C#N)CCO1	589114256	LHIFYJDJQQWEMC-CVEARBPZSA-N	402.455	-0.836	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCC(C)(C)NS(C)(=O)=O	610806598	KTPBGWYWVLQPNT-LLVKDONJSA-N	402.498	-0.331	30	20	HBED	
C[C@@H](OC(=O)[C@@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1)C(=O)N(C)CCC#N	734038855	SRJPKASQQIWLGI-CHWSQXEVSA-N	422.463	-0.009	30	20	HBED	
C#Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)NCC(N)=O)o2)c1	741145429	AUWQCIWXSJNVQI-UHFFFAOYSA-N	418.431	-0.265	30	20	HBED	
COc1ccc(C=c2sc(=C(C#N)C#N)n(CCS(C)(=O)=O)c2=O)cc1C#N	742144093	ULIIEIHCACENOI-UHFFFAOYSA-N	414.468	-0.139	30	20	HBED	
CN1CCC[C@H]1C(=O)N1CCN(C(=O)NCCN/C(O)=C2\N=CC=CC2=O)CC1	766983830	RFHOILJMWSVWTH-VUAZUDAXSA-N	404.471	-0.539	30	20	HBED	
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	792637484	GPUDNQURJZEYFZ-HXPMCKFVSA-N	418.454	-0.190	30	20	HBED	
CC#CCS(=O)(=O)NC(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1	810772401	ZMHSSHUSDVAWEQ-UHFFFAOYSA-N	401.466	-0.265	30	20	HBED	
C[C@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)OCC(=O)NCCC#N	811680438	SHLKORSRKPCASK-LBPRGKRZSA-N	410.452	-0.372	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccsc2)c(=O)n1CC(=O)N(C)C	918729352	BFRMNRIXAPSOIL-UHFFFAOYSA-N	402.501	-0.135	30	20	HBED	
CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CN3CC(O)(CC#N)C3)CC2)c1	1559779921	MUWWKGUATKOKMH-UHFFFAOYSA-N	420.491	-0.318	30	20	HBED	
N#Cc1cccc([C@H](O)CN2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)c1	1657753677	ORXVVRPEJZHAHZ-IAGOWNOFSA-N	413.521	-0.274	30	20	HBED	
N#C[C@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCN2CCOC2=O)CCO1	1698493651	NWETWYYRMIAXGQ-KBPBESRZSA-N	424.483	-0.249	30	20	HBED	
C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2n[nH]c3c2CS(=O)(=O)C3)C1	1777715480	NIVJAUQACONWEH-RDTXWAMCSA-N	406.464	-0.401	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3cncn3)C[C@@H]21	1783531271	MHZBNZDWRZZGOP-YBVPMBIDSA-N	402.455	-0.884	30	20	HBED	
Cc1ccc(C(=O)NCC(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)cc1	1783568388	WTVXBWKWWQEELL-NRFANRHFSA-N	413.430	-0.357	30	20	HBED	
CN(C)C(=O)NCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1792627681	UCTBFULUFXMRCX-MIFYACCESA-N	408.503	-0.871	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CCc2ccccc2[C@H]1O	1793038678	YRMCMMQJICRSDC-GAWMMQFTSA-N	412.442	-0.040	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](CCO)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CC#N	1795077714	XXXLVUAXNBSTKK-FQLMCAECSA-N	410.471	-0.235	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)[C@@H]1SC(=N)NC1=O	1796424605	YOTUXOKHQLMVSD-LACSLYJWSA-N	422.507	-0.583	30	20	HBED	
CC(C)CNC(=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1796465132	LAPQPGJRIKOBHG-DDPQSPSXSA-N	424.498	-0.123	30	20	HBED	
CC(C)(C)OC(=O)NC[C@@H](O)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C#CC(=O)O	1801986421	CETXUVKEGUQNJO-XJFOESAGSA-N	409.439	-0.402	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCC#N)C2)C1	1831456441	LCBDSVQZWJAMFD-RHSMWYFYSA-N	401.485	-0.573	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3C(=O)CNC3=O)CCO2)C1	1832333871	CKONCDRJPOYGQB-AUUYWEPGSA-N	408.455	-0.793	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3cc([N+](=O)[O-])cn3)CCO2)C1	1832793696	QZMJHVBFOMDCEA-SFHVURJKSA-N	420.426	-0.203	30	20	HBED	
Cc1ccc(CC(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cn1	1833133561	JJUNITUPRTVRMN-FQEVSTJZSA-N	401.419	-0.523	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@H]2CCC(=O)N2)CCO3)c1	1835308037	SSGNTPRXBUQSGJ-AUUYWEPGSA-N	401.423	-0.765	30	20	HBED	
CC(C)N[C@@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)C(C)C	1835902170	ZSWUHDLOGNIZDF-UYAOXDASSA-N	409.483	-0.447	30	20	HBED	
Cn1nncc1C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837441013	MVIMDWRVJRAADH-MRUVXERFSA-N	419.486	-0.643	30	20	HBED	
COc1ccc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)[C@H](C)O)C3)C2)c(C#N)c1	1839132408	FNCDKGQCGAAPKE-BTYIYWSLSA-N	417.462	-0.053	30	20	HBED	
CCn1nc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1C	1840042351	PHIUYMHZEKHXLE-IBGZPJMESA-N	404.423	-0.631	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)CSCC(=O)O)C3)C2)CCC1	1840815850	JXJCIWJABQEPIH-GOSISDBHSA-N	411.480	-0.046	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)[C@H](C)NS(=O)(=O)c2ccc(C(N)=O)cc2)C1=O	410112931	LEDXVVXAJSWVEU-SWLSCSKDSA-N	408.480	-0.302	30	20	HBED	
N#Cc1ccc(CS(=O)(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c(F)c1	440046837	SMLVWKXLGBOPRW-UHFFFAOYSA-N	424.454	-0.470	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)N[C@H]1CCCN(CCO)C1=O	442260259	CHHKAVLXTIQYJC-AWEZNQCLSA-N	404.423	-0.379	30	20	HBED	
CCOC(=O)[C@H]1CCCN1S(=O)(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1	472206409	NANFUJPOUNYESU-OAHLLOKOSA-N	410.500	-0.006	30	20	HBED	
COC(=O)Cn1cc(CNC(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)nn1	486502540	PCZFMQMDCHDFBW-MRXNPFEDSA-N	411.422	-0.077	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c(F)c1	547712079	RLODRCOBGITUKT-UONOGXRCSA-N	403.457	-0.527	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)NCCN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1	561415383	TUZGABBYOPQVTQ-XJNFMUPTSA-N	400.479	-0.324	30	20	HBED	
Cn1cc(N2CC[C@@H](NC(=O)CNS(=O)(=O)c3cccc(C#N)c3)C2=O)cn1	582331450	PVIYDPHWUVHDBM-OAHLLOKOSA-N	402.436	-0.508	30	20	HBED	
COCCn1cc(CNC(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)cn1	584372878	NWTCLBFUYCIJQD-GOSISDBHSA-N	424.461	-0.065	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2c(C)cnn2C)c1=O	586115522	SFZCTYXKQDKRIA-UHFFFAOYSA-N	419.507	-0.746	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCC(=O)N[C@H](C)C(=O)N(C)C	767638921	YGYDDZZCNFQJOS-VXGBXAGGSA-N	410.452	-0.639	30	20	HBED	
O=C1C=CC=N/C1=C(/O)NCCNC(=O)N1CCN(C(=O)N2CCOCC2)CC1	1318517305	PRBHZOFKQVYMAC-FOCLMDBBSA-N	406.443	-0.708	30	20	HBED	
N#Cc1cc(C(=O)N2CCN([C@@H]3CS(=O)(=O)C[C@@H]3O)CC2)cnc1C(F)(F)F	1558920778	NEDJNZKIKOVIJR-OLZOCXBDSA-N	418.397	-0.112	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)CN3CCN(C(C)=O)CC3)C2)C1	1778352411	PTJIUEFRJUKSPM-UWJYYQICSA-N	420.510	-0.981	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](O)NC(=O)OCC)C2)C1	1778785855	SENGKXMJUGBEAK-IQUTYRLHSA-N	413.471	-0.546	30	20	HBED	
C[C@@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc4n(n3)CCCNC4=O)[C@H]2C1	1788258036	BBRZGDXTCBKUEU-DVZHBHJUSA-N	421.523	-0.072	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)[C@@H](O)N4CCOCC4)C[C@@H]32)CCC1	1792140934	LNWXOYMMVBZPRV-LUKYLMHMSA-N	406.483	-0.689	30	20	HBED	
COC(=O)[C@H]1CC[C@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)CC1	1793609585	WNFTZBNVAIDCKW-RDIUIHEESA-N	406.435	-0.357	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](O)N1CCOCC1	1797803109	NOEXBDOXEYPLJO-VPMQLGLMSA-N	407.511	-0.005	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)O	1800755235	UVRBDLXGMYMSOA-RBGFHDKUSA-N	409.483	-0.127	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O)[S@](=O)c1ccccc1	1800779060	PHUFUINUNICHOE-PWLRLOPCSA-N	418.471	-0.140	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCCC2(CCN(C(=O)[C@H](O)N3CCOCC3)CC2)C1	1806003524	UANYVWCMNHVGFT-XLIONFOSSA-N	407.511	-0.094	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](C)NC(=O)CC)CCO2)C1	1831174562	FNNREBPCRZGPLI-JXXFODFXSA-N	411.499	-0.051	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831207667	WWGGEBZNIXWAMZ-LHFJYWTJSA-N	401.463	-0.285	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3snnc3C)C2)C1	1831391597	DDSQIXWPYZVOKU-KBXCAEBGSA-N	408.480	-0.045	30	20	HBED	
C[C@@H](CS(C)(=O)=O)C(=O)N1CCOC[C@]2(CN(C(=O)CCC#N)CCO2)C1	1835355117	UOCDLRLBKTZHQU-YOEHRIQHSA-N	401.485	-0.573	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1	1835681380	UORFMVAVNQRYNB-WCLQXYBISA-N	420.510	-0.383	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3ccn(C)n3)CCO2)C1	1836055406	KBFZLHOWAGQPDQ-OXQOHEQNSA-N	404.467	-0.543	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@]3(CN(C(=O)CCNC(=S)NC)CCO3)C2)C1	1837461847	GLVVLGYYQRNQQS-IBGZPJMESA-N	410.540	-0.107	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)/C=N/O[C@@H]1CCCCO1)CCO2	1837530556	NRGINUUSTXLWOK-BAVOWHKFSA-N	423.422	-0.940	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cccc3ccnn13)CCO2	1839499684	SMQLOKMISCLKAD-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cncc4cnccc34)C2)C1	1840043188	JDKOUXGUCNPZOQ-NRFANRHFSA-N	424.413	-0.212	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CSCC(=O)O)CCO2)C1	1840191249	OHPAPJYJOAVHTF-KSSFIOAISA-N	416.496	-0.148	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@]2(C1)CN(C(=O)COc1cccnn1)CCO2	1840408336	SIZMHRIGVGYFNH-FQEVSTJZSA-N	400.435	-0.275	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)COc1ccc(C(=O)OC)cc1)CCO2	1840958709	VZENUJYTDPYGCQ-NRFANRHFSA-N	416.430	-0.058	30	20	HBED	
CCOC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)C(=O)Nc1nn(C(C)(C)C)cc1C#N	427717552	CMIILMMOVATVQP-MNOVXSKESA-N	406.443	0.021	30	20	HBED	
N#CCCSc1ccccc1NC(=O)C(=O)N1CCN2C(=O)C(=O)NC[C@H]2C1	441997177	BQGYMZMCQLZZCN-LBPRGKRZSA-N	401.448	-0.200	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N[C@@H]1CC(=O)N([C@@H]2C[C@@H]2C)C1	460728831	RJRQHVOYCUZLEJ-NILFDRSVSA-N	407.434	0.511	30	20	HBED	
CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CN3CCOC[C@@H]3C#N)CC2)c1	471244961	SELZXAVMKSJEEY-KRWDZBQOSA-N	420.491	-0.054	30	20	HBED	
COCC(=O)N1CCN(c2ccc(C#N)c(N3CCN(C(=O)COC)CC3)n2)CC1	472336560	FCFCJZVSGYWAOI-UHFFFAOYSA-N	416.482	-0.457	30	20	HBED	
COC(=O)CN(CC(=O)OC)C(=O)CC[C@@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O	504913443	FBTXTVCSBSVXRZ-AWEZNQCLSA-N	416.390	-0.062	30	20	HBED	
N#Cc1ccc(OC[C@H](O)CN2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1	514858323	FVWACZBJLSMTLY-QGZVFWFLSA-N	402.451	-0.699	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCCc3cccc(C(N)=O)c3)CC2)c1C#N	518205038	HDGFMIRAGNMJAQ-UHFFFAOYSA-N	423.477	-0.293	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC([C@@H]3OCC[C@H]3C(=O)OC)CC2)C1=O	518231304	BRQLASWEMYBWTC-HIFRSBDPSA-N	407.423	-0.220	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1-c1ccc2c(c1)OCO2	522693197	MNUXXXTXFMYRRL-UHFFFAOYSA-N	409.427	-0.390	30	20	HBED	
C[C@@H]1CN(C(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C[C@H](CO)O1	558055121	BPRRJPSBCJNTCX-XYPHTWIQSA-N	400.435	-0.616	30	20	HBED	
CN(C)C(=O)[C@@H]1CCC[C@H](NC(=O)C(=O)N(C)CCCc2[nH]nc(N)c2C#N)C1	562035434	OHZAMXNCHAPJCS-OLZOCXBDSA-N	403.487	0.018	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@H](C)C(=O)N2CCC[C@H](C(=O)OCC)C2)C1=O	726043914	VTYYRKNXSQCOCU-OLZOCXBDSA-N	423.422	-0.303	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@@H]2CC(=O)N(C[C@H]3CCCN3CC)C2)CC1	733149792	RATZZZWETNXVNA-RTBURBONSA-N	417.554	-0.397	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2cn(CC(N)=O)nn2)cc1	742230753	YLGSHYBWTIFXED-HKWRFOASSA-N	405.440	-0.172	30	20	HBED	
C#CCN1CCN(C(=O)CN2C(=O)N[C@@](C)(c3cccc(-n4cnnn4)c3)C2=O)CC1	750002199	ALPFYJRPFYXHHB-FQEVSTJZSA-N	422.449	-0.793	30	20	HBED	
C#CCN=c1nc(N2C[C@H](C(N)=O)CC[C@@H]2C)[nH]c(N2C[C@H](C(N)=O)CC[C@H]2C)n1	804357881	NCTKFEFJORWINT-LXTVHRRPSA-N	414.514	-0.481	30	20	HBED	
C[C@@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@H](C(N)=O)C1	913242344	CMRSDDPTHFVMKW-OCCSQVGLSA-N	422.463	-0.508	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)N2CC[C@H](C(N)=O)C2)c1	918429861	JYLHCKOECCIVOF-DRPFOCBESA-N	421.479	-0.228	30	20	HBED	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)Cn2ccc(C#N)cc2=O)CC1	1307372351	PRTBSANXLHTVED-UHFFFAOYSA-N	405.436	-0.142	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CCO[C@]3(CCN(C(=O)[C@@H]4C[C@H](O)CN4)C3)C2)c1	1781045345	NYMGGFOITKOCTG-VHFSOBRXSA-N	402.426	-0.136	30	20	HBED	
COC(=O)[C@H]1CC[C@H](C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)CC1	1783557190	DKKFAWLOPUQTQW-AVYPCKFXSA-N	406.435	-0.116	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](N)c1ccccn1)C2	1795598302	AHVCIMFPTZXLLL-MVJTYMMSSA-N	414.510	-0.047	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)C#N)C2)[C@H]1SC(=N)NC1=O	1796421826	GHTDLKHFHFHCRJ-IEECTRCBSA-N	407.496	-0.072	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCN(C)CC1)C2	1797713638	VMQZQYRWGBRZTN-ZMMAXQRCSA-N	408.543	-0.604	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc(C)cn3)C2)C1	1831390930	AICWDHHOJGRXTL-OXJNMPFZSA-N	402.451	-0.107	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnn4c3CCC4)C2)C1	1831398818	LQXYERZRNPWKOW-IIBYNOLFSA-N	416.478	-0.062	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@@H]2CNC(=O)O2)CCO3)cc1	1831574140	YYLOQWNQBKTQCN-JXFKEZNVSA-N	414.418	-0.263	30	20	HBED	
N#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCN1C(=O)C=CC1=O)CCO2	1832019461	PETXBVBXHDUMAA-LJQANCHMSA-N	404.423	-0.938	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cnnc(Cl)c1)CCO2	1833210547	ULFFYPOCWLMPOI-KRWDZBQOSA-N	408.798	-0.712	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)/C=C\C(=O)NC4CC4)CCO3)C2)CC1	1837249797	KBGSPSDXHFXDBZ-HZQHCPKGSA-N	402.451	-0.419	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnncc3C(=O)O)CCO2)C1	1837949364	OVKDHPKFRIWZKD-DIFFPNOSSA-N	410.452	-0.437	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc[n+]([O-])cc3)CCO2)C1	1838336375	DUFCCXAHOAFVKK-LAUBAEHRSA-N	419.478	-0.037	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)Nc2cccc(N3C(=O)COCC3=O)c2)C1=O	440265862	BGHJIJUSYSAKTL-HNNXBMFYSA-N	414.418	-0.240	30	20	HBED	
CN(CCNS(=O)(=O)c1ccc(C#N)nc1)S(=O)(=O)c1ccc(C#N)nc1	445716158	MYKDQFBBCYNFTB-UHFFFAOYSA-N	406.449	-0.181	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(c2cnn(C)c2)C(=O)C1	482858412	OLEPCMSWGZEHBL-ZDUSSCGKSA-N	416.463	-0.166	30	20	HBED	
C=CCc1ccccc1OC[C@H](O)CN1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1	498988316	ASYIQMUWXWJJGF-GUDVDZBRSA-N	410.536	-0.070	30	20	HBED	
COC[C@@H](C)NC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CC(C)C	502012708	WJXMONREUBEKFN-CYBMUJFWSA-N	403.508	-0.047	30	20	HBED	
N#CC(C(=O)[C@@H]1CCOC1)=c1sc(=Cc2ccc(F)cc2F)c(=O)n1CC(N)=O	548289709	AKTCMHIEMAXYBB-LLVKDONJSA-N	419.409	-0.218	30	20	HBED	
C=CCCOCCNC(=O)C(=O)N1CCN(S(=O)(=O)Cc2ccon2)CC1	567020073	BPIXFJVGICJUTB-UHFFFAOYSA-N	400.457	-0.643	30	20	HBED	
O=C(CNC(=O)c1c[nH]c2ccccc2c1=O)NCCN/C(O)=C1\N=CC=CC1=O	731861240	QWUPIRYCRIJNPT-LVZFUZTISA-N	409.402	-0.100	30	20	HBED	
O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCCN/C(O)=C1/N=CC=CC1=O	731863009	OHLIVMSZULAUAA-ZCXUNETKSA-N	415.362	-0.037	30	20	HBED	
CCn1cc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(CCOC)c2=O)cn1	732560909	BZXHNPUCXBFYTA-UHFFFAOYSA-N	417.491	-0.866	30	20	HBED	
COc1cc(OC)c(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(OC)c1	771897809	RVLXQSKVRMRYBK-UHFFFAOYSA-N	412.424	-0.578	30	20	HBED	
C=CCCOCCNC(=O)C(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1	808367869	WOTXOJWLOKSTJH-UHFFFAOYSA-N	420.491	-0.011	30	20	HBED	
N#Cc1cncn(CC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)c1=O	1117628447	GFBUKGPMNUYOGC-UHFFFAOYSA-N	417.447	-0.548	30	20	HBED	
CNC(=O)[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2CCS(C)(=O)=O)CCO1	1299133723	JRMUQRIXGHUYIV-HNNXBMFYSA-N	418.479	-0.187	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(CCN(C(=O)c3cc4n(n3)CCCNC4=O)C2)C1	1778382536	LIYJAFGQSCJPSY-XIKOKIGWSA-N	407.496	-0.222	30	20	HBED	
O=C1NC[C@@H](C(=O)N2CCO[C@]3(CCN(C(=O)C#CC4(O)CCCCC4)C3)C2)O1	1779061324	WARSETRVKJMDTR-YWZLYKJASA-N	405.451	-0.377	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(CCN(C(=O)COc4ccc(O)nn4)C3)C2)c1	1782674709	AZIHJSZBPPTMKW-LJQANCHMSA-N	412.406	-0.096	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1CCN(C(=O)[C@@H](N)CN)[C@@H]1c1cccnc1	1802482629	MVUUMOHUZNFHRD-MGYZEBLHSA-N	400.483	-0.768	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@H]1CCc2nc(NC(=O)CN(C)C(=O)C(=O)O)sc2C1	1824668678	YWYSRFZJSMANAB-MNOVXSKESA-N	422.463	-0.364	30	20	HBED	
CN(CC(=O)N1CCCC[C@H]1C1CCN(C(=O)C#CC(=O)O)CC1)C(=O)C(=O)O	1831165301	LQYPFKJYAFJELC-AWEZNQCLSA-N	407.423	-0.763	30	20	HBED	
N#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)c3cccnc3)C2)C1	1835354933	LIKKXGMCTQPCFZ-HXUWFJFHSA-N	415.450	-0.428	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](CC)NC)CCO2	1835914067	JPSYJDAYVANYJC-JXFKEZNVSA-N	411.499	-0.050	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCc1nc(N)n[nH]1)CCO2	1837277177	DTHNXJBNMWKLDO-FQEVSTJZSA-N	418.498	-0.031	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)n3cnnn3)C2)C1	1837402157	DNNKSLBJCGYYTO-VCBZYWHSSA-N	422.486	-0.736	30	20	HBED	
COc1ncc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1C	1840041434	MBGQVMOQGYMGRG-HXUWFJFHSA-N	417.418	-0.443	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)CSCC(=O)O)CCO3)C2)CCC1	1840194441	OFFUQTNXFZZKAT-GOSISDBHSA-N	411.480	-0.046	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3cnn(C)c3)CCO2)C1	1840463604	RGWLSBSRMVOIAO-JXFKEZNVSA-N	404.467	-0.543	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](N)Cc3cccnc3)C2)C1	1840842259	YGFCVIIBLANSAR-GHTZIAJQSA-N	400.479	-0.179	30	20	HBED	
N#Cc1cc(CC(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)CN2CC(=O)NC2=O)ccc1F	1848068717	OUFVRFQRELEYOA-HOTGVXAUSA-N	413.409	-0.007	30	20	HBED	
COC(=O)[C@@H](NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1)c1ccn(C)n1	470755784	MVMUHSMYQVOCJT-ABAIWWIYSA-N	405.436	-0.011	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(C(C)(C)C(N)=O)CC3)CC2)o1	470955997	QLEYQADZWYXMJC-UHFFFAOYSA-N	403.487	-0.615	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)C(=O)NCc3cc(C(N)=O)no3)CC2)c(F)c1	483225724	QOAPAOYCYOLNBQ-UHFFFAOYSA-N	400.370	-0.251	30	20	HBED	
Cn1cc(S(=O)(=O)N2CCN(Cc3ccccc3)[C@@H](C#N)C2)c(=O)n(C)c1=O	512167334	WSCJTEVDPJQASI-HNNXBMFYSA-N	403.464	-0.517	30	20	HBED	
COc1cccc(C=c2sc(=C(C#N)C(=O)[C@H]3CCOC3)n(CC(N)=O)c2=O)c1	548289989	DTQAEMRMHCNHKW-ZDUSSCGKSA-N	413.455	-0.488	30	20	HBED	
CN(CCC#N)C(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	553564917	WWANFTXHBUASKG-CYBMUJFWSA-N	410.452	-0.258	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H]2CCCN(CC(C)C)C2)CC1	581182593	FBLJPFREWNBGNS-GOSISDBHSA-N	407.559	-0.083	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)N[C@H]2CCN(C3CCOCC3)C2=O)cc1	589440517	DGKIHIPFCNYZAS-INIZCTEOSA-N	406.464	-0.267	30	20	HBED	
Cc1ccc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CC(=O)N(C)C)c2=O)nc1	610769056	SRAZTBDJQZKGHR-UHFFFAOYSA-N	413.503	-0.271	30	20	HBED	
C[C@H](CC(=O)N1CCN(CC(=O)N(C)C)CC1)/N=C1/NS(=O)(=O)c2ccccc21	742485888	METBMNLESHTVEG-CQSZACIVSA-N	421.523	-0.264	30	20	HBED	
CS(=O)(=O)N1CCC(CNC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	748668076	ORYAUSGTUAKLJD-UHFFFAOYSA-N	414.509	-0.487	30	20	HBED	
N#CCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCC[C@@H]2C(N)=O)cc1	749727016	UNZSJIIKQIBJPB-OAHLLOKOSA-N	422.463	-0.098	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(C[C@H](O)COc2c(OC)cccc2OC)CC1	761038726	SQIBMPCJEOHLEY-HNNXBMFYSA-N	413.496	-0.471	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cnn(-c2ccccn2)c1C	771898271	WJCAXEKCWYMMGM-UHFFFAOYSA-N	417.451	-0.324	30	20	HBED	
N#Cc1ccc(S(=O)(=O)CCN2C(=O)N[C@@H](CC(=O)N3CCCC3)C2=O)nc1	808023475	MRXBWLQRTWZMII-ZDUSSCGKSA-N	405.436	-0.340	30	20	HBED	
C=C[C@H](O)C(=O)OCC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1	814549701	GTPLAFWNDOQGMT-ZDUSSCGKSA-N	404.391	-0.112	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cnn(C)c2I)CC1	815377621	BFBMKYGNNQZKHX-UHFFFAOYSA-N	415.235	-0.468	30	20	HBED	
CN1CC[C@H](N2CCC(NC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O	1467864842	WPMDHVRBQCZIBC-KRWDZBQOSA-N	419.507	-0.352	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(CCN(C(=O)COc4ccc(O)nn4)C3)C2)c1	1782674708	AZIHJSZBPPTMKW-IBGZPJMESA-N	412.406	-0.096	30	20	HBED	
C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1cc(C)nn1-c1cccc(=O)n1C)CCO2	1783048829	KZYNAVPYDGYNGH-NRFANRHFSA-N	409.446	-0.044	30	20	HBED	
O=C(Cn1cncn1)NC[C@@H]1OC[C@@H]2CCN(C(=O)C/N=C/c3ccco3)C[C@@H]21	1787087952	TUJSJDUTQUACBZ-CTPKMYQWSA-N	400.439	-0.030	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CNC(=O)OC)C[C@@H]21	1789891544	BSGIDFMMAAELIJ-KKUMJFAQSA-N	411.455	-0.169	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COc1ccc(O)nn1)C2	1793361783	SMRLONZJUUCJFM-ZUMXRPEOSA-N	406.439	-0.258	30	20	HBED	
O=C1CN(CC(=O)N2[C@H]3CC[C@@H]2C[C@H](NC(=O)C/N=C/c2ccco2)C3)C(=O)N1	1794085792	SJNATGPZPWOYAC-ZBYLEOAMSA-N	401.423	-0.112	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C(=O)O)ncn1)C2	1797707485	OLCNUVKCMUXYMC-VZAMPYOESA-N	418.450	-0.049	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnncc1C(=O)O	1798097063	WDYGHGROISROOY-JFILPPLUSA-N	402.407	-0.584	30	20	HBED	
COC(=O)CSCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C#N)c[nH]1	1798691148	TTWXNKXHPRIXFQ-FVCICTRLSA-N	406.464	-0.004	30	20	HBED	
C#CC(=O)N1CCN(C(=O)OCc2ccccc2)[C@@]2(CCN(C(=O)[C@@H](N)CN)C2)C1	1829263299	SJJMQPFPVOOVSN-UWJYYQICSA-N	413.478	-0.642	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCN3CCOCC3)C2)C1	1831391547	QNVKCPQEJYIWJA-RXVVDRJESA-N	423.510	-0.797	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)NC(=O)CCC)C2)C1	1831396025	HAHKTVAGIBJLPX-LZJOCLMNSA-N	423.510	-0.214	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1831427307	UXZYWRYREVBNFT-IFXJQAMLSA-N	422.486	-0.633	30	20	HBED	
CC(C)(C#N)C(=O)NC1CCN(C2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)CC2)CC1	1833145824	DIPUDXBIGGNLBP-HNNXBMFYSA-N	418.498	-0.294	30	20	HBED	
C=CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)[C@@H](N)CCC(N)=O)CC2)CC1	1833474173	YIXGYWDHBSDMQF-YJBOKZPZSA-N	423.558	-0.258	30	20	HBED	
C[C@H](S)C(=O)N1CCC(N2CCC(NC(=O)C[C@@H]3NC(=O)NC3=O)CC2)CC1	1833764099	BOWAWPOBSLXLLD-FZMZJTMJSA-N	411.528	-0.526	30	20	HBED	
COc1cnc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C4(C#N)CC4)C3)C2)cn1	1834523769	ADSZOHFGCYTQHG-IBGZPJMESA-N	401.423	-0.141	30	20	HBED	
C=CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](COC(C)=O)OC(C)=O)CCO2	1837502417	LQIFAPNXPJCZIF-LPHOPBHVSA-N	412.439	-0.486	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3ccccc3O)C2)C1	1840044349	FCPKLBHHQDFULM-FQEVSTJZSA-N	402.403	-0.521	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCCS3(=O)=O)C2)C1	1840164353	GRZFYVSRMHKNKS-ZENOOKHLSA-N	406.526	-0.662	30	20	HBED	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	17222590	STVOTPLZWZZTIO-UHFFFAOYSA-N	415.406	-0.798	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(CC(=O)OC)cc2)CC1	491122010	HZCGBWSPUGAEDU-UHFFFAOYSA-N	402.451	-0.213	30	20	HBED	
CCOC(=O)C=c1sc(=Cc2cccc(C#N)c2)c(=O)n1CC(=O)NCCOC	514912440	JAMLYMYCWDXQLK-UHFFFAOYSA-N	415.471	-0.284	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2ccc3ncccc3c2)c(=O)n1CC(N)=O	524281114	HCDAQKQVNAILTA-UHFFFAOYSA-N	419.466	-0.275	30	20	HBED	
Cn1c(N2CCN([C@H](C(N)=O)c3ccc(Cl)cc3)CC2)c(C#N)c(=O)n(C)c1=O	541850686	SWFSKUSTPMHWDK-HNNXBMFYSA-N	416.869	-0.042	30	20	HBED	
C[C@@H](CNC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1)CN1CCN(C)CC1	551484059	BBZMIHYAYAXHMR-KRWDZBQOSA-N	413.526	-0.398	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)C(=O)N3CCN(C4CC4)C(=O)C3)C2=O)cc1	579756809	VGCYVYOVQMAMTA-KRWDZBQOSA-N	409.446	-0.391	30	20	HBED	
N#Cc1ccncc1N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1	589929779	WXJHNWNZQNBWGE-UHFFFAOYSA-N	412.431	-0.006	30	20	HBED	
COCCN(CCC#N)CC(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1	610392109	JHHPMWIJHQVNKE-UHFFFAOYSA-N	413.500	-0.014	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN([C@H](C(N)=O)c3ccccc3)CC2)C1=O	623214593	FWWSHGABLBWPND-INIZCTEOSA-N	413.434	-0.666	30	20	HBED	
CC(C)NS(=O)(=O)NCCNC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	758172080	BFAVCYPMKFZYSV-UHFFFAOYSA-N	417.513	-0.936	30	20	HBED	
Cc1ccn(CN2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)c(=O)c1C#N	758197280	HGTZXHXIDAFMPI-CQSZACIVSA-N	414.509	-0.880	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)N2C[C@@H](O)C[C@H]2CO)cc1	785340774	PSGOILQRHBCYIG-SGFPKLHMSA-N	424.479	-0.608	30	20	HBED	
Cc1nn(C)c(N2CCN(CN3C(=O)NC4(CCN(C)CC4)C3=O)CC2)c1C#N	788043657	GMZBFUFWJPQOIV-UHFFFAOYSA-N	400.487	-0.304	30	20	HBED	
C#CCn1cc(CNC(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)cn1	788213271	WGZJVCBWFSGDNX-UHFFFAOYSA-N	401.448	-0.433	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CCCOCC	837368678	LFJJEZULZVCKDM-UHFFFAOYSA-N	401.492	-0.125	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC(C(=O)NCCO)CC3)CC2)o1	1352958971	DTUKYRNDQXVDDK-UHFFFAOYSA-N	404.471	-0.676	30	20	HBED	
Cc1nccnc1CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](C#N)C1	1542983386	QNYJRIAGRQUBML-KGLIPLIRSA-N	420.499	-0.042	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CNC(=O)N(C)C)C[C@@H]21	1783528362	QWDBXJXYSYDLTH-FCLICNRPSA-N	421.498	-0.904	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](C)n3cncn3)C2)C1	1784471478	YCSRQOIKFQBGOQ-NEPGBVGISA-N	402.455	-0.473	30	20	HBED	
C=C(C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3C(=O)CNC3=O)C[C@@H]21)C(F)(F)F	1790880735	PNRGREVAMBXEHO-SRVKXCTJSA-N	418.372	-0.364	30	20	HBED	
C#CCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](Cc3cnc[nH]3)NC(C)=O)[C@H]2C1	1791542924	PGJPCUJWIGMCJO-KANFNMMFSA-N	415.494	-0.150	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2cc(=O)n3[nH]cnc3n2)c1	1795730676	SXJKUVGASIBJNO-DRXBFXEBSA-N	422.405	-0.866	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CNCP(=O)(O)O	1795965432	YTPKJZBUCMKICV-CRWXNKLISA-N	403.416	-0.078	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(C#N)CCC1)C2)N1CCN(C)CC1	1799184631	PNHZBVGJCXNIPY-FJIDUMEYSA-N	403.527	-0.094	30	20	HBED	
N#CCCC(=O)NC[C@H]1CCN(C(=O)CN(CCO)CCO)[C@@H]1c1cccnc1	1806871472	KHNUPNUSZIZZTN-YLJYHZDGSA-N	403.483	-0.322	30	20	HBED	
CC#CC[C@@H](C(=O)N1CCOC[C@@]2(CN(C(=O)C(O)O)CCO2)C1)c1ccccc1	1830396774	DJMDQFOELSSBRD-GCJKJVERSA-N	416.474	-0.049	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC([C@@H]2CCCCN2C(=O)CN(CCO)CCO)CC1	1831481130	FEWKVSDKABRHLK-QUCCMNQESA-N	423.554	-0.069	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3noc(C)n3)CCO2)C1	1832920798	KNUOSZRAGKJUQH-IFXJQAMLSA-N	408.455	-0.032	30	20	HBED	
CN(C)C(=O)C(=O)N1CCO[C@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1835430902	CGIGNFBGAVZECK-LKQKOTCASA-N	406.439	-0.757	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835675569	WMZFUQKXHCAICY-FOIQADDNSA-N	423.514	-0.764	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccnn3)C2)C1	1837396612	HAKJCIPQAHDUNU-HNAYVOBHSA-N	407.471	-0.692	30	20	HBED	
N#Cc1cc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)C(O)O)C3)C2)ccc1F	1839185637	HHWIPVNCDSUNPE-IBGZPJMESA-N	407.398	-0.993	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cc1cc[nH]n1)CCO2	1839719351	RKIKQXKGMLNUHT-HZQHCPKGSA-N	417.466	-0.733	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)CNc3ccc(F)cc3)C2)C1	1840041604	XAWAVMNCIYYMMY-HXUWFJFHSA-N	419.409	-0.218	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CN3C(=O)CNC3=O)C2)C1	1840291849	JFAFPNXVCCQWKN-HXUWFJFHSA-N	420.466	-0.812	30	20	HBED	
O=C1NC(=O)[C@H](CC(=O)N2CCCC23CN(C(=O)/C=N/O[C@H]2CCCCO2)C3)N1	1841960364	UMEGKKPRZGRFHU-DFTVGVHOSA-N	407.427	-0.683	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CCCC34CN(C(=O)C[C@H]3NC(=O)NC3=O)C4)c2c1	1845581251	QQTWGYNIKGWVBH-CQSZACIVSA-N	421.417	-0.150	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2cccc(C(=O)N(C)C)c2)c1=O	21650821	PLFTZVLFDDWIOF-UHFFFAOYSA-N	413.434	-0.116	30	20	HBED	
C=CCNC(=O)c1ccc(NC(=O)C(=O)NCCN2CCN(C(C)=O)CC2)cc1	52680015	KYVRFANTODABLE-UHFFFAOYSA-N	401.467	-0.179	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2C)CC1	431193520	OPEKFVUAKNBVCB-DNVCBOLYSA-N	402.499	-0.306	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)NC[C@@H]1CCCN(CC#N)C1	433217542	FLIZTBKTANICII-KBPBESRZSA-N	407.496	-0.196	30	20	HBED	
CC(C)[C@@H](NC(=O)C(=O)Nc1nn(C(C)(C)C)cc1C#N)C(=O)N1CCOCC1	441431063	UNEUZXJMXGQHGU-CQSZACIVSA-N	404.471	0.448	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)NC[C@@H]3CS(=O)(=O)CCO3)C2=O)cc1	486520019	SBVJUJICXXXEKC-CVEARBPZSA-N	406.464	-0.228	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(S(C)(=O)=O)c(C)c2)CC1	498439369	HKPYMYZBJZWSMD-UHFFFAOYSA-N	422.507	-0.217	30	20	HBED	
C=CCNS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCN(C(C)=O)CC2)cc1	521671193	DIQHNUPNCDXWIU-UHFFFAOYSA-N	422.507	-0.039	30	20	HBED	
C=C(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)NCC)CC1	549727591	ACOFHYRIOWDXNI-CQSZACIVSA-N	413.548	-0.278	30	20	HBED	
CN1CCN(C)[C@@H](CNC(=O)C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)C1	562012531	KFZGTLBXHBHGGD-FQEVSTJZSA-N	412.538	-0.045	30	20	HBED	
COCCO[C@@H]1COCC[C@@H]1NC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1	588774260	NPXUEZQBZOCWAF-DLBZAZTESA-N	417.466	-0.461	30	20	HBED	
CN(C)S(=O)(=O)NCC(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N	590419652	GZLMSZKTDOUHFO-UHFFFAOYSA-N	405.484	-0.229	30	20	HBED	
CCCCN(CC(N)=O)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	603685550	AAJTZLFCTMUUEJ-UHFFFAOYSA-N	421.523	-0.021	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C[C@H]3CNC[C@@H]3C2)CC1	603867373	OWBBRAKNWIMCDQ-IAGOWNOFSA-N	403.508	-0.458	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2cccs2)c(=O)n1CC(N)=O	608912031	KZWUPUUURPKZAB-UHFFFAOYSA-N	406.489	-0.888	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(CCC(=O)Nc3ccccc3C#N)CC2)CC1	609845900	SWQCWGDVIPNBEL-UHFFFAOYSA-N	420.539	-0.003	30	20	HBED	
C=CCNS(=O)(=O)c1cccc(C(=O)NCCN2CCS(=O)(=O)CC2)c1	642353592	ALGIXPOXBLXDJE-UHFFFAOYSA-N	401.510	-0.389	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cccc(N2CCOC2=O)c1	771897524	PBRGUHAQRGKOQA-UHFFFAOYSA-N	421.435	-0.257	30	20	HBED	
CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCCN1CCNC(=O)C1	781413446	UYKUPRFLZHZGGC-HNNXBMFYSA-N	421.523	-0.312	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)O[C@H]1CCCN(c3cc(C#N)ccn3)C1)c(=O)n2C	791985113	WAQZFPRTLNCHRN-AWEZNQCLSA-N	423.433	-0.087	30	20	HBED	
Cn1cc(N2CC[C@H](OC(=O)CNS(=O)(=O)c3cccc(C#N)c3)C2=O)cn1	795332049	CXAVBPUNEOZMPQ-HNNXBMFYSA-N	403.420	-0.081	30	20	HBED	
COc1ccc(CCNC(=O)[C@@H](C#N)C(=O)Cn2ccc(=O)n(C)c2=O)cc1OC	916922499	DOEXOWISSDVKBV-AWEZNQCLSA-N	414.418	-0.368	30	20	HBED	
CS(=O)(=O)N1CCN(C(=O)CC[C@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)CC1	1318475495	AHVWMZLUEROVBA-OAHLLOKOSA-N	419.463	-0.133	30	20	HBED	
C=CCn1c(C2CC2)nnc1S(=O)(=O)[C@@H](C)C(=O)N[C@H]1CCS(=O)(=O)C1	1322447857	TZIZDVNZTRQMLR-JQWIXIFHSA-N	402.498	-0.193	30	20	HBED	
O=C(NCC#CCNC(=O)[C@@H]1CCCCS1(=O)=O)[C@@H]1CCCCS1(=O)=O	1325760490	DMARDQRBNOBFEC-KBPBESRZSA-N	404.510	-0.843	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1C[C@@]1(O)CCSC1	1360715938	YHGNGTOEEYTZNQ-HUBLWGQQSA-N	416.529	-0.515	30	20	HBED	
CCNC(=S)NCC(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779021796	VQHHTCRFUYSCGU-PPRFWAEMSA-N	424.571	-0.228	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H](C)S)C1	1782183727	CFYCSBQHPCYMSG-SCFUHWHPSA-N	401.529	-0.030	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H]3CC(c4ccccc4)=NN3)[C@H]2C1	1790548619	XHJXOWZIQGKMJO-DKKFBQAASA-N	424.457	-0.180	30	20	HBED	
C[C@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CS(=O)(=O)N3CCCC3)C[C@@H]21	1791258912	FVRXBIQCPMSMDK-AJNGGQMLSA-N	419.569	-0.290	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2)c1cnc(O)nc1O	1796346851	ILURLVMEKDZGHB-APBAFYQPSA-N	415.406	-0.197	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(=O)n2[nH]nnc2n1	1796572711	UOSYVSOUFHFJQQ-GFQSEFKGSA-N	415.454	-0.363	30	20	HBED	
O=C(C/N=C/c1ccco1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCn1cncn1)C2	1797839177	RBKVNVCZFVUBEZ-XVIIJPPUSA-N	400.439	-0.030	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCc1cnccn1	1801404524	MQFYEMQYRRUQKL-PFIYSYJPSA-N	413.478	-0.143	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)N(C)C)C2)C1	1831419676	OOCFYCLXKKNXLN-BEFAXECRSA-N	412.487	-0.695	30	20	HBED	
Cn1cc(C(=O)N2CCO[C@]3(COCCN(C(=O)C(C)(C)NCCC#N)C3)C2)cn1	1834170114	CQPMAJSQPSUZSI-HXUWFJFHSA-N	418.498	-0.228	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2)N1CCN(C)CC1	1835345750	YNRDHCBJAGLCMJ-UWJYYQICSA-N	419.526	-0.618	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H]4CCCS4(=O)=O)C3)C2)CC1	1835346565	HECBQMPITWGLMO-KSSFIOAISA-N	411.480	-0.676	30	20	HBED	
C=C(C(=O)N1CCOC[C@]2(CN(C(=O)CC[C@H](N)C(N)=O)CCO2)C1)C(F)(F)F	1835749269	GGPSKJLNHRDHOX-LRDDRELGSA-N	422.404	-0.846	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1[nH]cc3c1CCC3)CCO2	1838456755	UQKSXJIWJBFQPF-HXUWFJFHSA-N	401.419	-0.339	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3c[nH]c(=O)cn3)CCO2)C1	1838640565	IECAMFKZPZONRI-LIRRHRJNSA-N	421.454	-0.359	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)COCCO)CCO2)C1	1839196271	LLJXGWCDWDZZGX-YJBOKZPZSA-N	401.460	-0.747	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3Cc4ccccc4O3)C2)C1	1840042796	OOSKMLFHWRWZNC-UWJYYQICSA-N	414.414	-0.466	30	20	HBED	
Cc1nccn1[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044046	JEHCBZWDEGCRNV-KUHUBIRLSA-N	404.423	-0.703	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C(=O)O)ncn3)C2)C1	1840841292	OKTKDJZFVDVKFH-LJQANCHMSA-N	402.407	-0.342	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC2(CCCN2C(=O)CN2CCN(C(C)=O)CC2)C1	1843973880	KJUDEXBLEMOYTL-KRWDZBQOSA-N	406.527	-0.073	30	20	HBED	
N#C[C@@H]1CN(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CCO1	436121847	DLCDPMGZDVVETO-MRXNPFEDSA-N	408.480	-0.452	30	20	HBED	
Cc1cccc(NC(=O)C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c1C#N	441630451	AXFZJJBGCSOCEU-UHFFFAOYSA-N	413.434	-0.665	30	20	HBED	
N#Cc1cccnc1-n1cc(NC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)cn1	481376449	QICXUDOVWFQFLL-UHFFFAOYSA-N	407.398	-0.498	30	20	HBED	
Cc1cc(O[C@@H]2CCN(C)C2=O)ccc1NC(=O)C(=O)NCCn1cnc(C#N)n1	508306996	CKKGEECUZVHPLG-OAHLLOKOSA-N	411.422	-0.177	30	20	HBED	
C[C@H](CC#N)N(C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1	509946609	XZXVTVORFXKERS-LLVKDONJSA-N	419.485	-0.836	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C[C@@H]3CNC[C@@H]3C2)CC1	603867370	OWBBRAKNWIMCDQ-CALCHBBNSA-N	403.508	-0.458	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)CC1	728573823	WGDITCIASYREGE-GOSISDBHSA-N	424.567	-0.688	30	20	HBED	
CN(C)C(=O)CN1CCN(C(=O)COC(=O)Cc2ccc(OCC#N)cc2)CC1	732364588	WOLQMXWXBONULG-UHFFFAOYSA-N	402.451	-0.093	30	20	HBED	
C#CCOc1cc(F)ccc1NC(=O)C(=O)N1CCN(CCS(N)(=O)=O)CC1	749759113	ILVFCSDWIHQDPR-UHFFFAOYSA-N	412.443	-0.791	30	20	HBED	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	753642061	APACZFSPQKPFPU-PXAZEXFGSA-N	412.468	-0.250	30	20	HBED	
C#CCN1CCN(S(=O)(=O)c2ccc(OC)c([C@]3(C)NC(=O)NC3=O)c2)CC1	767309270	QJLVXAYYDSOCFF-SFHVURJKSA-N	406.464	-0.311	30	20	HBED	
N#Cc1ccc(NCCNC(=O)C(=O)NCCN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)nc1	808470512	BHMCBUVRVPCAOP-XJNFMUPTSA-N	422.445	-0.595	30	20	HBED	
C#CCONC(=O)Cn1c(=O)c2c(ncn2CCOC)n(Cc2ccccc2)c1=O	812782779	IOZCKVGTKAICQL-UHFFFAOYSA-N	411.418	-0.265	30	20	HBED	
C#CCN1CCC(C(=O)NC[C@H](O)CN(C)C(=O)C2CCN(CC#C)CC2)CC1	820275465	OUONHHHYKGKDBO-FQEVSTJZSA-N	402.539	-0.388	30	20	HBED	
C[C@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)N(C)CC(=O)NC1CC1	913242392	DNEYYWNCMNKIMI-LBPRGKRZSA-N	422.463	-0.495	30	20	HBED	
CNC(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1711394670	KTJZMCHAQDTYBL-GXTWGEPZSA-N	424.531	-0.799	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(C1)CN(C(=O)c1cc(O)nc(O)n1)CCO2	1781268274	LJFHYRDFNRFMJJ-IBGZPJMESA-N	420.422	-0.159	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CN4CCS(=O)(=O)CC4)C[C@@H]32)CC1	1786694971	GTFUNIMMOSCHDR-JYJNAYRXSA-N	424.523	-1.000	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@H]3NC(=O)NC3=O)C[C@@H]21	1788571689	SORVSELZTRYHNO-SBJFKYEJSA-N	422.482	-0.863	30	20	HBED	
C[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CCc2nc(O)nc(O)c2C1	1794110967	DLMNRLDOAOXRNX-NQUGEPOWSA-N	422.507	-0.099	30	20	HBED	
COc1nccnc1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795598399	VFXLYTNVILXNJB-QDMKHBRRSA-N	416.482	-0.030	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](CC)NC(N)=O	1796320092	FQBISTZERGYWDW-HLPPOEQASA-N	410.471	-0.468	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnc(O)nc1O)C2	1799304875	FBCKKTQEYSSMAM-JJLQDPRZSA-N	420.422	-0.400	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cnc(Cl)nc1)CCO2	1829523011	FEDYGZBZBZQYMI-KRWDZBQOSA-N	408.798	-0.712	30	20	HBED	
CNC(=O)CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)ccc3F)C2)C1	1831276669	IZYMOYQQALEREZ-HXUWFJFHSA-N	418.425	-0.097	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCNC(=O)C3)C2)C1	1831402256	RYQJVSQZQVDNDX-QINHECLXSA-N	407.467	-0.993	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)[C@H]3CNC(=O)C3)CC2)CC1	1833468624	CYWFOWHIHPMRKY-JKSUJKDBSA-N	404.511	-0.268	30	20	HBED	
O=C(CN1C(=O)CNC1=O)NC1CCN(C2CCN(C(=O)C#CC3CC3)CC2)CC1	1833675670	FPHGGCWSWMHNCZ-UHFFFAOYSA-N	415.494	-0.477	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCCC3=O)CCO2)C1	1835411611	HLDWFRSAHGUFBJ-UZLBHIALSA-N	424.498	-0.134	30	20	HBED	
C=C(C(=O)N1CCOC[C@@]2(CN(C(=O)CC[C@H](N)C(N)=O)CCO2)C1)C(F)(F)F	1835749268	GGPSKJLNHRDHOX-BLLLJJGKSA-N	422.404	-0.846	30	20	HBED	
Cc1nn[nH]c1C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1836301134	XVGCGPRYFQBQLR-LJQANCHMSA-N	419.486	-0.535	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccn4ccnc34)C2)C1	1840042541	ZYWWEDBHOUBKMN-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)[C@H](C)[C@H]1SC(=N)NC1=O)C2	1841054644	ZLXQGUPCWOFWAQ-QTBQOWTLSA-N	419.507	-0.149	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)[C@H](C)NS(=O)(=O)c2ccc(C(N)=O)cc2)C1=O	410112932	LEDXVVXAJSWVEU-WFASDCNBSA-N	408.480	-0.302	30	20	HBED	
N#Cc1ncccc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCCC(N)=O	428377962	VVABPVIYPWBIEU-CQSZACIVSA-N	401.448	-0.166	30	20	HBED	
COC(=O)[C@@H](O)C1CCN(CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)CC1	441249827	DDRPBZDMCQBFLT-KRWDZBQOSA-N	405.455	-0.251	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@H](C)c2ccc(S(=O)(=O)NC)cc2)C1=O	517847878	CTEYXMVEMLUFAC-LLVKDONJSA-N	408.436	-0.251	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)C(=O)NCCCN3CCCC3=O)C2=O)cc1	549918536	NWDBVHBQTKQZDP-KRWDZBQOSA-N	411.462	-0.096	30	20	HBED	
COc1cc(C#N)ccc1OCC(=O)N[C@H]1CC(=O)N(CCN2CCOCC2)C1	558280316	RXHYOFSYGWWLDY-INIZCTEOSA-N	402.451	-0.005	30	20	HBED	
COCCCNC(=O)[C@@H](C)N1CCN(CCS(=O)(=O)c2ccc(C#N)cn2)CC1	567958733	XRZNOAKYMJRZDK-MRXNPFEDSA-N	423.539	-0.114	30	20	HBED	
CS(=O)(=O)N1CCN(C(=O)C(=O)NC2CCN(c3ccc(C#N)cn3)CC2)CC1	587648033	PJTCOVLFIFFIEK-UHFFFAOYSA-N	420.495	-0.858	30	20	HBED	
C=C(Cl)CNC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	737224929	UNAWAQLYKPNTSS-UHFFFAOYSA-N	400.844	-0.386	30	20	HBED	
CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cnn(CCOC)c2)c1=O	743727149	BHNLCFSZYRDFJP-UHFFFAOYSA-N	417.491	-0.866	30	20	HBED	
C#CCN1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccc(-n4cnnn4)cc3)C2=O)CC1	749873190	CEJGCWXEGBLPIA-FQEVSTJZSA-N	422.449	-0.793	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(C[C@@H](O)COc2c(OC)cccc2OC)CC1	761038727	SQIBMPCJEOHLEY-OAHLLOKOSA-N	413.496	-0.471	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)Nc2cnn(CC(=O)NCCO)c2)c1	777829127	SQFLRKZTPXPTIN-UHFFFAOYSA-N	405.436	-0.845	30	20	HBED	
Cn1ccc(N2CCC[C@@H](NC(=O)C(=O)NCCNc3ccc(C#N)cn3)C2=O)n1	807656797	PYHIXEZDIUJBOU-CQSZACIVSA-N	410.438	-0.473	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2cc(S(C)(=O)=O)ccc2C(=O)OC)C1=O	813383557	HWGUVZDLVUVGDR-UHFFFAOYSA-N	423.403	-0.208	30	20	HBED	
CC(=O)N[C@@H]1CCCN(C(=O)COC(=O)CNS(=O)(=O)c2ccccc2C#N)C1	919034656	XSQCMMYJMDLWIE-OAHLLOKOSA-N	422.463	-0.493	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)N2CCC[C@@H](C(N)=O)C2)c1	927569515	DRFRFDANKHEQFD-DZGCQCFKSA-N	421.475	-0.133	30	20	HBED	
C#CCCNC[C@@H]1OCC[C@@H]1c1n[nH]c(CNC(=O)[C@@H]2OC[C@@H]3COCC[C@@H]32)n1	1130223478	WIPACVAQLYKPNF-IQWQSGHPSA-N	403.483	-0.042	30	20	HBED	
N#Cc1cc(=O)n(CC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cn1	1459143990	SVFBUTUIZHQICN-QGZVFWFLSA-N	409.402	-0.374	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3ccnn3)C[C@@H]21	1788658863	ZSODKMAQNUBKMV-JGJYPITISA-N	420.470	-0.213	30	20	HBED	
O=C(C/N=C/c1ccco1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CNC(=O)C3)C[C@@H]21	1788681092	MPKXGMPZCZRSIG-MHSZCIRMSA-N	402.451	-0.186	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1c(F)c(C)nn1C)C2	1792484644	TVCUGUKSZUXJFL-IDZYNVOGSA-N	419.457	-0.071	30	20	HBED	
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(C#N)CC1)[C@@H]1SC(=N)NC1=O	1795410063	GZHIWVGDHUOGSF-LBELIVKGSA-N	405.480	-0.318	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](S)C(C)C)C2	1797964160	OFBWGDLUJXVDSI-QRJUGERDSA-N	401.529	-0.319	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC)C2	1800455017	ZGZFGNNFCDEOEG-UMPJEAMMSA-N	423.466	-0.334	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccnc3C)C2)C1	1831402352	WGGAVLVNLQULDN-OXQOHEQNSA-N	404.467	-0.314	30	20	HBED	
CC(=O)NCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](S)C(C)C)CCO2	1831498241	MHSMQNGYPPGDRA-AEFFLSMTSA-N	401.529	-0.077	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnccn3)CCO2)C1	1833973230	HHPMUSRTKDDCKV-HXUWFJFHSA-N	416.482	-0.172	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3nc(C)no3)CCO2)C1	1836067587	MELZIXZLZMOUPE-AUUYWEPGSA-N	406.439	-0.585	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3n[nH]cc3[N+](=O)[O-])CCO2)C1	1837793137	XZEHWDURVNYFBT-SCLBCKFNSA-N	423.426	-0.021	30	20	HBED	
O=C1NC(=O)[C@@H](CC(=O)N2CC3(CCCN3C(=O)/C=N/O[C@H]3CCCCO3)C2)N1	1844299453	XFFWTYGZGMPWGL-BCENKEKNSA-N	407.427	-0.683	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCCC12CN(C(=O)CN1CCS(=O)(=O)CC1)C2	1845251769	NOUHYGUFEABKKT-HNNXBMFYSA-N	414.528	-0.279	30	20	HBED	
C[C@@H]1CS(=O)(=O)CCN1C(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2F)n1	467329634	KPJFOMXZYZSWJF-LLVKDONJSA-N	405.411	0.467	30	20	HBED	
CC(C)CNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1Cc1ccon1	480928201	BUUNUIFJHNRTHQ-UHFFFAOYSA-N	412.475	-0.045	30	20	HBED	
CNS(=O)(=O)NC1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)CC1	550822784	GTHZMEUSXNIDTJ-UHFFFAOYSA-N	403.442	-0.327	30	20	HBED	
CNC(=O)[C@@H]1CCC[C@H]1NC(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	580736243	GLLLDLXJPKUASS-BRWVUGGUSA-N	411.462	-0.194	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCC(N3CCC[C@@H]3C(N)=O)CC2)cc1	589359389	VMRZEJCOASXMGB-QGZVFWFLSA-N	419.507	-0.223	30	20	HBED	
C[C@@H]1C[C@H](NC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C(=O)N1c1cnn(C)c1	589438958	XSHNYLLOJRORFN-WBMJQRKESA-N	416.463	-0.120	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC(C(=O)N2CCOCC2)CC1)c1cc[nH]n1	789955416	ZYKCADXHILPBCI-UHFFFAOYSA-N	421.454	-0.209	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CCCC(=O)OC	839328650	FPEPDQLFESUJMU-UHFFFAOYSA-N	415.475	-0.598	30	20	HBED	
CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N	1478404227	QKKLAGNEANJMKW-FVCCEPFGSA-N	402.473	-0.143	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1C[C@@]1(O)CCN(C)C1	1751214780	PEERCBOMNNTLTM-VBNZEHGJSA-N	415.495	-0.603	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CCO[C@]3(CCN(C(=O)C4=NNC(=O)C4)C3)C2)c1	1778940294	USEAXJMMRAPKHS-FQEVSTJZSA-N	411.418	-0.114	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](C)Cn3cncn3)C2)C1	1779213243	FHXDNSLRDAANAX-NJXZSYQISA-N	416.482	-0.398	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cnnn3C)C[C@@H]21	1783529127	DPHZAHXTJIHPTH-KIDWBVPLSA-N	402.455	-0.733	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](N)CCC(N)=O)[C@H]2C1	1786800983	JIMBQELVMBBDCM-UVPYHEFZSA-N	410.515	-0.868	30	20	HBED	
NC(=O)NCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C[C@@H]21	1792283147	MKWXSKPDVHSONB-AHELTSGWSA-N	411.459	-0.837	30	20	HBED	
CN(C)C(=O)NCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795597708	WOSIUGGLMWYPLU-MIFYACCESA-N	408.503	-0.871	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CNC(C)=O)c1	1800512717	MHPVTXUSNCTMBM-HGKCTWBKSA-N	400.435	-0.094	30	20	HBED	
C=CCC(F)(F)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](O)N1CCOCC1)C2	1800547061	UWIIDMZJIQLKHL-XGUBFFRZSA-N	403.426	-0.562	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1CCN(C(=O)[C@@H](N)CCC(N)=O)[C@H]1c1cccnc1	1803542181	BTWMPQBYAYOTGI-WMEZAQDKSA-N	415.494	-0.282	30	20	HBED	
NC[C@H](N)C(=O)NC[C@@H]1CCN(C(=O)/C=N/O[C@@H]2CCCCO2)[C@H]1c1cccnc1	1808268639	HUHLPJQBZWJTFW-ZWEMHGAESA-N	418.498	-0.098	30	20	HBED	
Cc1ccn(CC(=O)NC2CCN(C3CCN(C(=O)C#CC(=O)O)CC3)CC2)n1	1833855481	PXAWHQPIQWKGLT-UHFFFAOYSA-N	401.467	-0.149	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](CC)NC)CCO2	1835901624	OSOSWKVWIJCPAF-JDSYDOCNSA-N	408.499	-0.701	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CCOC[C@@]2(C1)CN(C(=O)c1nc[nH]n1)CCO2	1836351564	DYOMRMCMQFKOMH-FEJSRNTDSA-N	422.442	-0.596	30	20	HBED	
N#CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1nn[nH]c1C(F)(F)F)CCO2	1838763962	ZWXGMTMEQCVILQ-AWEZNQCLSA-N	402.333	-0.193	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)n3cnnn3)C2)C1	1839228885	RLWXWFJUSVCFOB-RKVPGOIHSA-N	423.474	-0.509	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCNC(=O)C1)CCO2	1840227819	AORDYAGELROUPV-ALKREAHSSA-N	413.540	-0.077	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCOCC3)C2)C1	1840292170	AIRLORBEROVPCW-NRFANRHFSA-N	407.511	-0.031	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C2)C1	1840840273	JCGLLNSTTDGHJJ-GOSISDBHSA-N	405.411	-0.339	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1	24684224	IEMBPPHTKLTCNW-UHFFFAOYSA-N	413.525	-0.643	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)NC[C@H]1CCCN(CC#N)C1	433217545	FLIZTBKTANICII-ZIAGYGMSSA-N	407.496	-0.196	30	20	HBED	
N#Cc1ccc(NC(=O)C(=O)N2CCN3C(=O)C(=O)NC[C@@H]3C2)cc1C(F)(F)F	441999671	LWZRWMBGJHAMCW-LLVKDONJSA-N	409.324	-0.315	30	20	HBED	
CCN(CC)S(=O)(=O)CCNC(=O)C(=O)Nc1cnn(-c2ncccc2C#N)c1	460613435	RBSZTKCTHLUWAR-UHFFFAOYSA-N	419.467	-0.135	30	20	HBED	
Cc1nnc2n1C[C@H](CNC(=O)C(=O)N1CCN(c3cccc(C#N)n3)CC1)CC2	557869451	DCYBDALULAZZGF-HNNXBMFYSA-N	408.466	-0.119	30	20	HBED	
CCC(=O)N1CC[C@@H](NC(=O)C(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)C1	569402865	KWQDRRRQYPUPHL-CQSZACIVSA-N	401.471	-0.624	30	20	HBED	
N#Cc1cncn(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1=O	580678221	IUQAGCMGPYMVBH-UHFFFAOYSA-N	403.420	-0.225	30	20	HBED	
C[C@H](CC(N)=O)NC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1	749749103	ALXHTUOWUUGWHZ-GINCOOJBSA-N	409.468	-0.182	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)Nc2nnc(CC(C)C)s2)CC1	761025473	UQJOLMUEALGUNP-UHFFFAOYSA-N	400.530	-0.240	30	20	HBED	
C#CCCCNC(=O)C(=O)N1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1	806916705	VHMKDNBFBMIOGT-HUUCEWRRSA-N	400.501	-0.986	30	20	HBED	
C#CCCS(=O)(=O)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	810781185	IPWXHWWAXSMDPY-UHFFFAOYSA-N	404.441	-0.071	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(C(=O)c3ccc(O)nc3)CC2)C1=O	1318286211	LFZMWGDBQZBERS-UHFFFAOYSA-N	401.379	-0.952	30	20	HBED	
CCN(CC)C(=O)CN1CCCN(C(=O)CCn2cc(C#N)c(O)nc2=O)CC1	1443478002	LPOJETBDJUSFON-UHFFFAOYSA-N	404.471	-0.387	30	20	HBED	
Cn1ncnc1C(=O)N1CCO[C@]2(CCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1779101692	TXRJNUNDXHKBTL-XJQQXKLYSA-N	406.443	-0.212	30	20	HBED	
C[C@H](C(=O)N1CCO[C@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1)n1cnnn1	1779141129	PNPTZUCKZATQAC-AHSURJHSSA-N	401.427	-0.224	30	20	HBED	
O=C1NC[C@@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)/C=N/N4CCCCC4)C[C@@H]32)O1	1784578204	FRNFEFFDXYGHCO-JTQASBFJSA-N	407.471	-0.454	30	20	HBED	
N#CC1(C(=O)N2CC[C@@]3(CN(C(=O)CN4CCS(=O)(=O)CC4)CCO3)C2)CCC1	1785362562	HJLBKMZRLBWDHD-LJQANCHMSA-N	424.523	-0.759	30	20	HBED	
C[C@@H](C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C3(C#N)CC3)[C@H]2C1)N1CCN(C)CC1	1786697032	PTRHZMQQWHKBGY-XSLAGTTESA-N	403.527	-0.094	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN(C)C(C)=O)C2	1792484703	XXZYCBTYEBKPFL-DUGXABPWSA-N	406.483	-0.697	30	20	HBED	
C=C(C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1C(=O)CNC1=O)C(F)(F)F	1793764663	VHAOQIOTJAMGPB-DDFAGTSDSA-N	404.345	-0.754	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H](O)N1CCOCC1	1798484776	VEKLEOKFIAMXLM-CLVDPRKYSA-N	406.483	-0.866	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)CCS(C)(=O)=O)C3)C2)C1	1829675219	RTDUFOKGQFFIDX-GOSISDBHSA-N	400.497	-0.156	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(O)n(C)n3)CCO2)C1	1833401197	UVZHHJHQRBKPHK-AUUYWEPGSA-N	408.455	-0.213	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)COC(=O)C(F)(F)F)C3)C2)CC1	1835344463	GNZJVCWJFZDPLG-INIZCTEOSA-N	419.356	-0.148	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cccnn1)CCO2	1837868099	SJMDJGCAIBOJMN-PRPIBZDOSA-N	415.450	-0.595	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H]4CNC(=O)C4)C3)C2)c1	1838908168	LLPYKOBHLGOXNU-UWJYYQICSA-N	412.446	-0.236	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1C[C@H](O)CN1)CCO2	1839076924	WPEWQAOVIZUCQH-ZWOKBUDYSA-N	411.499	-0.852	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CNC(=O)O3)C2)C1	1839887161	YBYVRLGQNBKYSC-BLLLJJGKSA-N	403.382	-0.237	30	20	HBED	
COc1nc(C)ccc1C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840042138	CNWJOEQOWJDOMX-HXUWFJFHSA-N	417.418	-0.443	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CC2(CCCN2C(=O)[C@H](O)N2CCOCC2)C1	1844296206	QIRMXDHMTZGYJK-YFGIWCPESA-N	410.471	-0.631	30	20	HBED	
CN(C)C(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1	25693717	VQOTXAXZTYTWLD-UHFFFAOYSA-N	407.496	-0.275	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(C(=O)CN(C)C)CC3)CC2)o1	434678246	DPADHPLNTJZWOB-UHFFFAOYSA-N	403.487	-0.791	30	20	HBED	
COC(=O)[C@H]1CNC(=O)CN1CC(=O)N1CCN([C@@H](C#N)c2ccc(F)cc2)CC1	447911421	DYMTYVYZKIAUAS-DLBZAZTESA-N	417.441	-0.492	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN([C@@H]1CCN(c3ccc(C#N)cc3)C1=O)C2	467294579	AMQPNGCWDXDSHG-MRXNPFEDSA-N	409.450	-0.374	30	20	HBED	
C=CCn1c([C@@H]2COCCO2)nnc1N1CCN([C@@H](C)C(=O)N2CCOCC2)CC1	508920956	WWVZOYLKTARPPQ-IRXDYDNUSA-N	420.514	-0.079	30	20	HBED	
CS(=O)(=O)N1CCN(CC(=O)N[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)CC1	509725234	SGVRJXNPHLEBMH-KRWDZBQOSA-N	419.507	-0.253	30	20	HBED	
Cc1ccc(C(=O)N2CCN(C(=O)CN(C)C)CC2)cc1S(=O)(=O)NCC#N	519463158	GZSBBZJJBWHEQR-UHFFFAOYSA-N	407.496	-0.357	30	20	HBED	
CN1CC[C@@](O)(CNC(=O)C(=O)Nc2ccn(-c3ccc(Cl)cc3C#N)n2)C1	546585707	VNJOOTZBCIDRSV-GOSISDBHSA-N	402.842	0.519	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)NC[C@H]3CCCS3(=O)=O)n2)c(F)c1	582024174	MSXDRUIBMFGYIE-GFCCVEGCSA-N	405.411	0.515	30	20	HBED	
N#Cc1ncn(CCNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)n1	588021257	KPBXTEZDOVRFQT-OCCSQVGLSA-N	424.870	-0.257	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc3ncccc3c2)c(=O)n1CC(N)=O	608911486	FWOMTUWHRXSBBY-UHFFFAOYSA-N	419.466	-0.251	30	20	HBED	
CCOC(=O)CNC(=O)[C@H]1COCCN1C(=O)COc1ccc(C#N)cc1OC	619874979	OQJJCEWMKNKFOR-CQSZACIVSA-N	405.407	-0.148	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(Cc3cc(C)no3)CC2)c1=O	754209317	SVCWEMHWXLUGKL-UHFFFAOYSA-N	402.455	-0.385	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(c3cc(OC)ncn3)CC2)c1=O	763381931	JLEZUKQWVNDMQA-UHFFFAOYSA-N	415.454	-0.878	30	20	HBED	
Cn1nc(Br)cc1C=c1sc(=C(C#N)C(=O)NC2CC2)n(C)c1=O	782636907	ODGGDOPWLFGLPI-UHFFFAOYSA-N	408.281	-0.276	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@@H](C)C(=O)NCC(=O)c2ccccc2)C1=O	786291264	DLDJMGQZKWFKNG-LBPRGKRZSA-N	401.375	-0.106	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2cccc(CC(=O)OC)c2)CC1	810049907	FVQAWOCIXAJKCN-UHFFFAOYSA-N	407.492	-0.152	30	20	HBED	
COCCS(=O)(=O)CC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	915636942	WSEBBGSEMQMDHC-UHFFFAOYSA-N	415.493	-0.548	30	20	HBED	
N#C[C@@H](C(=O)CN1CCN(C(=O)C(=O)NC2CC2)CC1)c1nc(O)c2ccccc2n1	917130948	COTIGDVOPSXVSS-HNNXBMFYSA-N	422.445	-0.066	30	20	HBED	
N#Cc1cncc(N2CCN(C(=O)[C@@H]3C[C@H]4CC[C@@H]3O4)[C@@H]3CS(=O)(=O)C[C@@H]32)n1	1054788033	LWBOLNFQAZWJLV-LJIZCISZSA-N	403.464	-0.270	30	20	HBED	
O=C(NCCO)C1CCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CC1	1352010590	ZFPVGZKFHHJSMY-UHFFFAOYSA-N	422.507	-0.148	30	20	HBED	
CS(=O)(=O)CC1(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)CC1	1505128444	XJWNDPMSHAWQBS-OLZOCXBDSA-N	408.484	-0.217	30	20	HBED	
C=C(Cl)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(CCOC)C(=O)C1	1539775310	KJRUITLCBRHLKO-LBPRGKRZSA-N	420.923	-0.064	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)NCCS(=O)(=O)N2CCCC2)c1	1654835602	VXGXLXZUKXFXNQ-UHFFFAOYSA-N	400.482	-0.622	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H](C)ON=C(C)C)CCO2	1779318921	NAXNRPLQMBCYLR-SIXWZSSISA-N	412.487	-0.232	30	20	HBED	
C#CCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CS(=O)(=O)N3CCCC3)[C@H]2C1	1787506995	DIRWZFPWHKOQIB-ULQDDVLXSA-N	411.524	-0.195	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C(C)(C)NCCC#N)C[C@@H]21	1790866182	YFNSORYJKCUINQ-HJWJTTGWSA-N	407.515	-0.227	30	20	HBED	
CC(C)[C@@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc3n(n1)CCNC3=O)C2	1793382753	GIFQXOAQCQNEBI-NOXHYTERSA-N	421.523	-0.216	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1ccnn1)C2	1797811100	HHZVAZXHDSUHLP-SCNUHAGKSA-N	406.443	-0.603	30	20	HBED	
O=C(C[C@@H]1NC(=O)NC1=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/O[C@@H]1CCCCO1	1798491665	CETXKKIAAJIYAP-MBHJXUDQSA-N	421.454	-0.248	30	20	HBED	
CN(CC(=O)NC[C@@H]1CCN(C(=O)CCC#N)[C@@H]1c1cccnc1)C(=O)C(=O)O	1812389930	OLKVRZYEZLUUOB-WMLDXEAASA-N	401.423	-0.066	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnsn3)C2)C1	1829763843	DPEIODLYQOTOBL-JXCVUKRWSA-N	421.479	-0.534	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CCC(=O)NC3)CCO2)C1	1829954103	PFQPJIMLZAKCLM-XFQAVAEZSA-N	423.510	-0.458	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc[n+]([O-])cc3)C2)C1	1831432260	JNMTZTSFBYMDJR-JXFKEZNVSA-N	405.451	-0.019	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3noc(C)n3)CCO2)C1	1832928030	QOYILDIVHXRLME-FOIQADDNSA-N	422.482	-0.050	30	20	HBED	
Cc1cc(C)n(CC(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)n1	1833040587	CVUNBANVPVQPOZ-IBGZPJMESA-N	404.423	-0.956	30	20	HBED	
CC[C@@H](NC(C)=O)C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1833097115	AAEJUZDJRFLMIQ-QGZVFWFLSA-N	406.483	-0.439	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3c(F)c(C)nn3C)CCO2)C1	1833702566	DOHQSBFZVILQKT-QRWLVFNGSA-N	422.457	-0.024	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccnc3)C2)C1	1837395071	OTPSPDCIEQHIPF-UZLBHIALSA-N	406.483	-0.087	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1837703738	HZWCTNUTPKBVSL-FOIQADDNSA-N	404.467	-0.173	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccncc1Cl)CCO2	1837891412	PVWMRBUOZRULQD-SFHVURJKSA-N	407.810	-0.107	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)Cn4nccn4)C3)C2)cc1	1838953248	VPOOWIPXRCUUGA-HXUWFJFHSA-N	410.434	-0.080	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CC(=O)N(C4CCCC4)C3)C2)C1	1839806495	QWRJERJRAFAXQY-HRAATJIYSA-N	403.479	-0.133	30	20	HBED	
CN(C)c1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)nc1	1840040831	AJGKOJZIJAEBQZ-FQEVSTJZSA-N	416.434	-0.694	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)n1cncn1)CCO2	1840416047	XWQCFPSLWPLZDO-GPMSIDNRSA-N	405.455	-0.666	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NCCNC(=O)N(C)C)cc1	440712323	KQWRLKAVELDMKP-UHFFFAOYSA-N	411.484	-0.181	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H](C(=O)OC)c2ccc(OC)c(O)c2)C1=O	474595745	ZJXYOKNALCDWCI-CQSZACIVSA-N	405.363	-0.292	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NC[C@]3(N(C)C)CCSC3)CC2)c1C#N	550839050	PAVAFKQFPSEGPB-LJQANCHMSA-N	419.555	-0.198	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)NCc2cccc(C(=O)NC3CC3)c2)CC1	728570659	JLJKQUGVSLBFLG-UHFFFAOYSA-N	411.506	-0.438	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cccc3c2OCO3)c1=O	758067568	HADWZOSTDDNCCI-UHFFFAOYSA-N	423.450	-0.366	30	20	HBED	
C#C[C@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1)[C@H]1CCCO1	773556641	HEMBJOGFFZFJMT-QWHCGFSZSA-N	410.452	-0.425	30	20	HBED	
C#CCN(C)CCCNC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	815861781	ZDECAZGPEDRUTF-UHFFFAOYSA-N	422.507	-0.283	30	20	HBED	
CCN(C[C@H](C)C#N)C(=O)CN1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	920409863	KVVXMLRFFNXEAL-CABCVRRESA-N	420.557	-0.871	30	20	HBED	
CCS(=O)(=O)N1CCC([C@@H](C)N(C)C(=O)Cn2cc(C#N)c(O)nc2=O)CC1	1638305778	PEOLKJAFISATJH-GFCCVEGCSA-N	411.484	-0.271	30	20	HBED	
C[C@H](CC(=O)NN1CCS(=O)(=O)CC1)/N=C1/NS(=O)(=O)c2ccccc21	1641704145	OSSMIUSNLREGHT-LLVKDONJSA-N	400.482	-0.735	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N1CCO[C@]2(CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1779100297	UKGWLTZLGCTNLE-YEWYNRGXSA-N	410.471	-0.143	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CC[C@]2(C1)CN(C(=O)c1c[nH]c(=O)cn1)CCO2	1779107165	YJDKRCSNNDTOGF-WTRRFELYSA-N	419.438	-0.258	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(CCN(C(=O)c4nccnc4C(N)=O)C3)C2)c1	1779879015	RUANYPKELWKUEI-LJQANCHMSA-N	409.406	-0.467	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)CS(C)(=O)=O	1793366723	SKCPZHCYEJCJLU-NPJQDHAYSA-N	402.513	-0.152	30	20	HBED	
C[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](O)NC(=O)OC(C)(C)C	1799684683	MIADKMBYZDKXHO-HNRZYHPDSA-N	403.501	-0.263	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nc2ccc(F)cn2n1	1800135106	UWYXRWFEEGKIBI-CULMDFNYSA-N	401.354	-0.840	30	20	HBED	
CN1CCN(CC(=O)Nc2nc3c(s2)C[C@H](NC(=O)C#CC(=O)O)CC3)CC1	1818804919	JEWZAAWOBNHUGO-GFCCVEGCSA-N	405.480	-0.610	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](CC)NC(C)=O)CCO2	1830325636	UZHSJWRPPJETSD-XAUMDUMWSA-N	411.499	-0.051	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(OC)nn3)C2)C1	1831396428	MKBDIGCMFHXVFE-QRWLVFNGSA-N	418.450	-0.407	30	20	HBED	
C[C@@H](CS(C)(=O)=O)C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1831456392	JITJKBBDUWYFDN-KBXCAEBGSA-N	413.496	-0.573	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC1CCN(C2CCN(C(=O)[C@@H](C)NC=O)CC2)CC1	1833075324	KGXHEXKXPQPMEN-YIEVGGLXSA-N	419.526	-0.449	30	20	HBED	
CCNC(=S)NCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835346797	TWDPBUKQVJMOGT-SFHVURJKSA-N	409.512	-0.769	30	20	HBED	
C#CC(=O)N1CCC(N2CCC(NC(=O)c3cc(=O)nc4cccnn34)CC2)CC1	1836098408	NIZDDDPZIXJUCK-UHFFFAOYSA-N	408.462	-0.092	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C3=NNC(=O)C3)CCO2)C1	1837364256	WMJGEKOTMZOPSA-ACJLOTCBSA-N	409.443	-0.880	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C4=NNC(=O)C4)C3)C2)cc1	1838951387	NTJYEDOZXDZPGO-HXUWFJFHSA-N	411.418	-0.496	30	20	HBED	
Cc1cccnc1CCC(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041146	UWCUVPPOFVYIII-OAQYLSRUSA-N	415.446	-0.133	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@H]2CN(C)CCN2C)cc1	478805583	JAFSUJQXLXCNOJ-INIZCTEOSA-N	423.539	-0.206	30	20	HBED	
COC(=O)CCCn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2ccnn2C)c1=O	502052856	PLGAMOVUJBYNNH-UHFFFAOYSA-N	415.475	-0.622	30	20	HBED	
CCOc1cccc(C=c2sc(=C(C#N)C(=O)C(C)C)n(CC(N)=O)c2=O)n1	532165493	RQCKVJYEHMJGGX-UHFFFAOYSA-N	400.460	-0.083	30	20	HBED	
C=CCCOCCNC(=O)C(=O)N1CCN(c2cc(N3CCOCC3)ncn2)CC1	561741313	WVBDZOHEJONNGU-UHFFFAOYSA-N	418.498	-0.329	30	20	HBED	
C[C@@H]1COCCN1CCNC(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	577381103	JILIUKFASGMODB-QAPCUYQASA-N	413.478	-0.388	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(S(C)(=O)=O)cc2)c(=O)n1C	604119075	ZNXTUSVUXMZBCD-UHFFFAOYSA-N	403.485	-0.344	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@@H]2CCN(c3ccccc3C(N)=O)C2)C1=O	672456361	PCRNGIFAGRHZCG-PBHICJAKSA-N	413.478	-0.274	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@@H]2CCN(c3cc(OC)cc(OC)c3)C2=O)CC1	761032456	IHZLWTNYWDIBDV-GOSISDBHSA-N	422.507	-0.106	30	20	HBED	
CNC(=O)C[C@@H]1S/C(=N/CCc2ccccn2)N(CCN2CCNC(=O)C2)C1=O	781104101	KYEPVJQHURBDPL-AZCDHQAESA-N	418.523	-0.508	30	20	HBED	
COCCNC(=O)C1CCN(C(=O)C(=O)NCCNc2ncccc2C#N)CC1	787777219	IUNMDYBKUHNEIR-UHFFFAOYSA-N	402.455	-0.517	30	20	HBED	
C#CCn1ccc(CN(CCOC)C(=O)C(=O)NCc2cnc(N(C)C)n2C)n1	805565420	QQHNHZSIZLTLRX-UHFFFAOYSA-N	401.471	-0.393	30	20	HBED	
CS(=O)(=O)CCn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2ccccn2)c1=O	1115996011	KHFYTIKBKZILNA-UHFFFAOYSA-N	418.500	-0.869	30	20	HBED	
N#C[C@]1(F)CCN(c2nnc([C@H]3CCC(=O)N3)n2CCC(=O)N2CCOCC2)C1	1770727719	JUXABNWXDLAENC-FZKQIMNGSA-N	405.434	-0.080	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C1=NNC(=O)C1)C2	1779336879	YDGVDOJPCHGBND-BXTJHSDWSA-N	406.483	-0.051	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@@]3(C2)CN(C(=O)[C@H]2CCCS2(=O)=O)CCO3)c1	1780335789	LBXJXAAOTPLFCL-CRAIPNDOSA-N	406.464	-0.093	30	20	HBED	
C[C@H](CC(N)=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21	1784596539	ILDJGDKIYREDSW-SIHPIDAJSA-N	407.515	-0.051	30	20	HBED	
CC[C@@H](NC(N)=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21	1787407187	CCPYVBMWBHKJQB-AOFIEGLGSA-N	422.530	-0.115	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1ccc(O)cn1)C2	1792491248	CXYMXQRDIRRKFO-VQICEPBWSA-N	414.462	-0.222	30	20	HBED	
N#Cc1cccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CN(CCO)CCO)C3)c1	1798862617	FVPPRLMCFZZFMP-OPVJXMOQSA-N	416.478	-0.952	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](O)C(C)C)CCO2	1830871906	OHSZPUJFUMXNFX-YLJYHZDGSA-N	412.483	-0.031	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3cn[nH]c3)C2)C1	1831387453	PUMPWBRWCYBGHG-OXQOHEQNSA-N	404.467	-0.163	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cccnc1C(N)=O)CCO2	1833315178	MVFKQVNHXZEQML-FQEVSTJZSA-N	400.435	-0.336	30	20	HBED	
C[C@H](S)C(=O)N1CCC(N2CCC(NC(=O)CN3CC(=O)NC3=O)CC2)CC1	1833712524	CGGGRCXMYFJGMG-LBPRGKRZSA-N	411.528	-0.572	30	20	HBED	
Cn1cnc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#Cc4ccccc4)C3)C2)n1	1833880649	UNWKSENLFMDUPB-NRFANRHFSA-N	409.446	-0.063	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cnn(C)c1)CCO2	1834166855	BFXXEYHVKMUOET-FBQMEGEOSA-N	417.466	-0.652	30	20	HBED	
Cn1cncc1C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1834327378	RONJXQOYWDMPSQ-CNSRZQHFSA-N	418.498	-0.038	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3ccn(C)n3)CCO2)C1	1836062552	PZMFLEBLHXQVOJ-UWJYYQICSA-N	420.510	-0.008	30	20	HBED	
CN(C)CC(=O)N1CCOC[C@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1	1837489636	OYRNJMIAODAJQK-NRFANRHFSA-N	407.511	-0.297	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1oncc1C)CCO2	1838389223	AGRSXZLNXUQZAV-BBIZLLLXSA-N	418.450	-0.089	30	20	HBED	
CC(C)N1CCC(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)CC1	1840041137	UATWAIJVEVNLDI-NRFANRHFSA-N	421.494	-0.349	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)COc3ccc(F)cc3)C2)C1	1840041567	VBIGIZZYHSIYSC-FQEVSTJZSA-N	420.393	-0.251	30	20	HBED	
N[C@@H](CC(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)c1cccnc1	1840041695	CMGALFWGGOHFLP-JXFKEZNVSA-N	416.434	-0.984	30	20	HBED	
CN1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)C(C)(C)NCCC#N)C3)C2)C1	1840569652	ODNLQTCOZFCFHU-FQEVSTJZSA-N	407.515	-0.714	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@H]1CS(=O)(=O)CCO1	509619058	FFNRQQHNGIDANK-AAEUAGOBSA-N	401.466	-0.845	30	20	HBED	
C=CCOc1cccnc1C(=O)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	538253745	GFMUUOFLXGZILH-HNNXBMFYSA-N	422.507	-0.293	30	20	HBED	
Cc1cccc(N2CCN(S(=O)(=O)CC(=O)NCCn3cnc(C#N)n3)CC2)c1	557638099	QDIGEHTXSHNRPC-UHFFFAOYSA-N	417.495	-0.274	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@@H](C)CO[C@@H]3CCOC3)CC2)c1C#N	570360470	SRJQDYPGYNJMSA-DZGCQCFKSA-N	404.471	-0.441	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)NCCN/C(O)=C2\N=CC=CC2=O)cc1	731863488	XIMPPPIRJJRGIT-FBMGVBCBSA-N	402.432	-0.146	30	20	HBED	
C#CCOc1ccc(C(=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1	741697614	ZFPZECCOZQPHHK-QGZVFWFLSA-N	419.503	-0.240	30	20	HBED	
C#C[C@H](CC)NC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	760528587	CXGDOYOARKQJLG-OCCSQVGLSA-N	409.464	-0.102	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cc(Br)c(C)n(C)c2=O)CC1	764981698	IROBNJLVUJOGHF-UHFFFAOYSA-N	409.284	-0.037	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)OCCN(C)S(=O)(=O)N(C)C)c1	768776847	IJJUSKUABGPJNB-UHFFFAOYSA-N	403.482	-0.507	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(C(=O)NC(C)(C)C)CC2)c1=O	774570401	YNXMYIXHRXTRSN-UHFFFAOYSA-N	406.487	-0.373	30	20	HBED	
CN1CC[C@](O)(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CC[C@@](F)(C#N)C2)C1	1618466669	NWKOXKYVZSDGKC-KBRIMQKVSA-N	412.491	-0.311	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)/C=C/C(=O)NCc3ccco3)C2)C1	1779211815	SVAXZCNFPCVQMX-YADGQWAMSA-N	415.402	-0.630	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@@H]3NC(=O)NC3=O)[C@H]2C1	1785149005	AWOQJXFWQJPCAO-YTFOTSKYSA-N	408.455	-0.845	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](N)CCC(N)=O)[C@H]2C1	1786800467	XOUULBKOBRLHFB-YGJAXBLXSA-N	400.545	-0.487	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)N3CCN(C)CC3)[C@H]2C1	1789795581	XOMGHUCMVYQARF-DEPCRRQNSA-N	420.554	-0.360	30	20	HBED	
C[C@H](C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C3(C#N)CC3)C[C@@H]21)N1CCN(C)CC1	1789799060	ZUUAKNAIFQGDEN-OWSLCNJRSA-N	403.527	-0.094	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)S)[C@H]2C1	1791266829	KMSKGGOQDVDTHL-LNWTYNMOSA-N	423.539	-0.245	30	20	HBED	
CC(C)(C)OC(=O)NCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1802122915	BBBOIYODNYAOKM-ZSBFGKGUSA-N	423.466	-0.031	30	20	HBED	
C#CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)CN3CCNC3=N)CC2)CC1	1833464401	GUKJYLJELQJKTH-MRXNPFEDSA-N	418.542	-0.564	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H]4CNC(=O)C4)C3)C2)c1	1838908166	LLPYKOBHLGOXNU-LAUBAEHRSA-N	412.446	-0.236	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C2)C1	1840157792	ATXOHRNYMDJTIZ-MLGOLLRUSA-N	413.456	-0.434	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)N2CCCC23CN(C(=O)C#CC2CC2)C3)n(C)c1=O	1841984194	SGVKQUUWLLXNRK-UHFFFAOYSA-N	424.461	-0.950	30	20	HBED	
Cn1cc(C#N)c(=O)n(CC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)c1=O	11459722	PLQXNTWWHDUSFS-HNNXBMFYSA-N	408.480	-0.233	30	20	HBED	
CC(C)OC[C@@H](CO)N(C)C(=O)C(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1	433684988	UGDMLJQDCOXTQP-MRXNPFEDSA-N	400.439	0.381	30	20	HBED	
CCNS(=O)(=O)[C@H]1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)C1	538912023	BCONZLLVHBVYFV-DOMZBBRYSA-N	414.509	-0.235	30	20	HBED	
C[C@@H]1CN(C(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)CCS1(=O)=O	547320887	WPURVDVRZIZUKV-LLVKDONJSA-N	405.411	0.467	30	20	HBED	
C=C(C)CN1CCC(NC(=O)C(=O)N2CCN([C@@H](C)C(=O)NC3CC3)CC2)CC1	553733922	KVOSOUJIPRKIQO-INIZCTEOSA-N	405.543	-0.046	30	20	HBED	
N#CCC(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)CC1	554678706	DAILUZGKEBCQOG-CYBMUJFWSA-N	419.463	-0.729	30	20	HBED	
CCCCNC(=O)C(C#N)=c1sc(=Cc2cccc(OC)n2)c(=O)n1CC(N)=O	578107711	RNJPJIJYPIWHTE-UHFFFAOYSA-N	415.475	-0.782	30	20	HBED	
CN1C(=O)N[C@]2(CCC[C@H]2CNC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1=O	589440521	YRDFOIQLKZHRTI-UGSOOPFHSA-N	419.463	-0.327	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1	609881487	SOXMPTTZNFBONT-KRWDZBQOSA-N	404.492	-0.452	30	20	HBED	
CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	617166880	KAJVABNKFAADMY-MSOLQXFVSA-N	411.462	-0.098	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)NCc2cc(OC)c(OC)c(OC)c2)CC1	728572470	FZWFVRAXXYTKKM-UHFFFAOYSA-N	418.494	-0.304	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)Cn2cc(Br)ccc2=O)CC1	733148948	QNBHTRITGDKTDY-UHFFFAOYSA-N	409.284	-0.106	30	20	HBED	
C[C@H](CC(=O)NS(=O)(=O)c1cnccn1)/N=C1/NS(=O)(=O)c2ccccc21	758586024	PMANMKNRWUUORY-SNVBAGLBSA-N	409.449	-0.201	30	20	HBED	
C#CCn1ccc(CN(CCOC)C(=O)C(=O)N[C@H](C)[C@H](C)N2CCOCC2)n1	804772700	OBWCRXWHRRQBJP-SJORKVTESA-N	405.499	-0.283	30	20	HBED	
CC(C)NC(=O)CN1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	917365624	AXXNBFNYNLLODD-UHFFFAOYSA-N	407.496	-0.606	30	20	HBED	
Cc1c(C#N)c(=O)n(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)c(=O)n1C	1166615639	ZIGVYINQDOBNHK-CQSZACIVSA-N	408.480	-0.315	30	20	HBED	
COCC(COC)N1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	1468987751	VGYNRRPNPBQRSM-UHFFFAOYSA-N	410.496	-0.469	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)[C@H]3CCCN(S(N)(=O)=O)C3)C2=O)cc1	1626695559	ZALJCZHTBXMSBE-JKSUJKDBSA-N	405.480	-0.309	30	20	HBED	
N#CC[C@]1(O)CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	1654017310	VXGNGJMHLLNNFX-SFHVURJKSA-N	408.480	-0.004	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2n[nH]cc2[N+](=O)[O-])C1	1779606354	PJADAIKVTAQVLT-SJKOYZFVSA-N	405.367	-0.467	30	20	HBED	
COc1ccc([C@H](O)C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)cc1	1783770393	YOLHZNOFANEYGF-VERUCKTNSA-N	416.430	-0.204	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)COCCO)[C@H]2C1	1789918459	GKLSTDWYZXPMML-LNLFQRSKSA-N	417.462	-0.074	30	20	HBED	
N#CC1(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2cc3n(n2)CCNC3=O)CCC1	1794974396	TVPYKFNREDYBOB-YWVIFJGQSA-N	412.450	-0.476	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCCS1(=O)=O)C2	1797711345	SCXWLXXRVRGZRE-QRJUGERDSA-N	414.524	-0.274	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812879378	REODHARBGTYGJH-ZQIUZPCESA-N	401.423	-0.378	30	20	HBED	
C[C@@H](S)C(=O)Nc1nc2c(s1)C[C@H](NC(=O)CN(C)C(=O)C(=O)O)CC2	1826027336	IKSALTDOWJLLRK-HTQZYQBOSA-N	400.482	-0.084	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ncccn3)C2)C1	1829764350	KEXZICAKXATMAQ-FBQMEGEOSA-N	415.450	-0.595	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccnc3)C2)C1	1829764715	SUEQYIRHLPVERZ-HZQHCPKGSA-N	417.466	-0.802	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)c4cc(O)nc(O)c4)CCO3)C2)CC1	1836417523	ZEINSAWNZRTQFY-IBGZPJMESA-N	402.407	-0.133	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC(OC2CCN(C(=O)Cn3cnnn3)CC2)CC1	1836857555	QPIIDFQNMKDSQN-HNNXBMFYSA-N	404.471	-0.290	30	20	HBED	
CN1N=C(C(=O)N2CCC(OC3CCN(C(=O)C#CC(=O)O)CC3)CC2)CCC1=O	1837058708	LJAQDJDRKXLZEA-UHFFFAOYSA-N	418.450	-0.319	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CCO[C@]2(COCCN(C(=O)C3CC(O)C3)C2)C1	1837486382	CXRNOFJNUGRCON-RWWKDMOOSA-N	420.506	-0.088	30	20	HBED	
COc1ccnc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1	1837957664	BQNSWXMRLDJIIG-IBGZPJMESA-N	403.391	-0.752	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCCNC)C2)C1	1839174711	SMLNOSLAROCJMA-HXUWFJFHSA-N	411.499	-0.048	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)n[nH]3)C2)C1	1839174827	YWODJEOUFYLVBA-LJQANCHMSA-N	422.438	-0.305	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccncc3=O)CCO2)C1	1839661788	JVJZIBHFNXXNTK-LJQANCHMSA-N	403.439	-0.751	30	20	HBED	
COc1ccc(F)cc1C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840691054	RMVVSLLNMZLDRY-FQEVSTJZSA-N	420.393	-0.008	30	20	HBED	
N#CCN1CCC(CNC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)CC1	464975402	XYXOFVWSOWWPAU-UHFFFAOYSA-N	419.507	-0.228	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)NC[C@H]3CC[C@@H](C(N)=O)O3)n2)c(F)c1	542075502	YETICIADXOKHFX-RISCZKNCSA-N	400.370	-0.029	30	20	HBED	
Cn1cc(CN2CCN(C(=O)CNS(=O)(=O)c3ccc(C#N)cc3)CC2)cn1	562126173	SMYBBNHOVONXTJ-UHFFFAOYSA-N	402.480	-0.086	30	20	HBED	
C[C@@H]1CN(CCCNC(=O)C(=O)N(C)CCCc2[nH]nc(N)c2C#N)CCCO1	584490610	BDKMPNJZULHCBA-CQSZACIVSA-N	405.503	-0.128	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(CC(=O)N(C)C)CC1	610797255	ZMDTWWBCIBZICK-AWEZNQCLSA-N	407.496	-0.543	30	20	HBED	
C[C@H](C(=O)NC1CCCC1)N1CCN(C(=O)C(=O)Nc2cnn(CC#N)c2)CC1	746397060	YUCWZHDWZAZXRY-CQSZACIVSA-N	401.471	-0.063	30	20	HBED	
CCN(CC)S(=O)(=O)N1CCN(C(=O)C(=O)Nc2ccn(CCC#N)n2)CC1	754930615	WPACRGIGDLEQBN-UHFFFAOYSA-N	411.488	-0.534	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)Cn3c(C)cc(O)cc3=O)CC2)o1	759916914	XKORZGWNOITMAM-UHFFFAOYSA-N	415.406	-0.078	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)N2CCN(Cc3ccco3)CC2)CC1	761038634	XJSUBUWBNOVWPQ-UHFFFAOYSA-N	409.512	-0.991	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(CC[S@@](C)=O)CC1	765639078	BYKHFCLXKFSNET-RMKBEBRYSA-N	412.537	-0.252	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC(C(=O)NCCO)CC1	771769384	LVIDTYSEPZFDNF-CYBMUJFWSA-N	408.480	-0.428	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC[C@@]2(CN(C(=O)[C@H](C)ON=C(C)C)CCO2)C1	1778788427	YXXYGCJYXQNCNI-IYOUNJFTSA-N	414.459	-0.318	30	20	HBED	
COC(=O)NCC(=O)N1CCO[C@]2(CCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1779107765	YOXCJOZRMQNXCC-DTWZCYEPSA-N	412.443	-0.299	30	20	HBED	
C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1nc3c(=O)[nH]c4ccccc4n3n1)CCO2	1783050480	VHRQIADPAPYGKY-HXUWFJFHSA-N	406.402	-0.353	30	20	HBED	
Cc1cc(NC(=O)CC(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)no1	1783561685	GAJSNIAHXLXWQY-GOSISDBHSA-N	404.379	-0.770	30	20	HBED	
O=C1CC[C@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC4(O)CCCCC4)C[C@@H]32)N1	1786676930	PGICAACXUXGNJN-FJIDUMEYSA-N	417.506	-0.057	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H]3CNC(=O)C3)[C@H]2C1	1790858880	ZUOYXEQEWLLWTD-FZKCQIBNSA-N	405.499	-0.616	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNC(=O)c1cccnc1)C2	1793354994	WPESAMPIYCBZMS-VYCZESIESA-N	416.478	-0.008	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)CNC(C)=O	1793467277	DDRMIQRPCYTKEC-CHQRJUHXSA-N	420.510	-0.403	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H](N)CN	1796784718	UXEGIGIEXCGJSU-QRJUGERDSA-N	407.515	-0.173	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](O)NC(=O)OCC	1797585578	AZVUYAGFRLDJNI-SGPHBRAGSA-N	413.471	-0.786	30	20	HBED	
CNC(=S)NCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2	1797754939	SFJCMXZSBPHMNM-RFPIATHOSA-N	421.523	-0.228	30	20	HBED	
CC(=O)NCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1n[nH]c3ccc(C#N)cc13)C2	1800513531	MXAYHQVVYWUSHN-ZSBFGKGUSA-N	410.434	-0.226	30	20	HBED	
C[C@H](S)C(=O)N[C@@H]1CCc2nc(NC(=O)CN(C)C(=O)C(=O)O)sc2C1	1824677694	XAJODLOUJSJHQY-JGVFFNPUSA-N	400.482	-0.084	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)c1cnc(O)nc1O)CC2	1825665353	HPRXJXQTYYGOPQ-SSDOTTSWSA-N	403.376	-0.342	30	20	HBED	
C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)C(O)O)CCN2C(=O)OCc1ccccc1	1828525876	ZDMRCRRYHYRUIA-HXUWFJFHSA-N	401.419	-0.618	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)n3ccnc3)C2)C1	1831387248	FXHPCHKHIJKKSL-HLIPFELVSA-N	404.467	-0.061	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CCNC(=O)c3ccc[nH]3)CCO2)C1	1832880228	DAMOKLHGRKIBPO-KUHUBIRLSA-N	424.523	-0.091	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)CC[C@@H](N)C(N)=O)CC2)CC1	1833464553	IWNNNBSOEHBPSE-MAUKXSAKSA-N	421.542	-0.811	30	20	HBED	
COc1cnc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c(F)c1	1833635042	INWWTFBBGCJKMD-IBGZPJMESA-N	421.381	-0.613	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCSC(=N)N)CCO2)C1	1835644100	SRKUMDSLZJEUCE-RDTXWAMCSA-N	412.512	-0.502	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)NC(=O)C=C)CCO2)C1	1837692955	BXHGLMNQJRQUAD-RZQQEMMASA-N	407.467	-0.828	30	20	HBED	
C=CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cn3[nH]cnc(=O)c3c1C)CCO2	1838472680	WYZPGVBDKSTQOM-FQEVSTJZSA-N	415.450	-0.023	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCOC[C@]2(C1)CN(C(=O)c1c[nH]c(=O)cn1)CCO2	1838634542	PGJYVRFYPREFJU-QFIPXVFZSA-N	422.441	-0.108	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CN(C)C(=O)C(=O)O)CCO2	1839704416	OKEITLJTPXFHJC-FQEVSTJZSA-N	423.466	-0.821	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCO[C@]2(COCCN(C(=O)C#C)C2)C1	1840909526	VBOSEWKUYOQHRN-KKSFZXQISA-N	419.478	-0.007	30	20	HBED	
COC(=O)[C@H](c1cccc(C#N)c1)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	432907107	ZBHYAPZBRRMYPU-KRWDZBQOSA-N	400.435	-0.225	30	20	HBED	
CCOC(=O)CNC(=O)[C@H]1COCCN1S(=O)(=O)c1ccc(C#N)cc1OC	464214749	PSCMEUKLJKIVOE-CYBMUJFWSA-N	411.436	-0.364	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1CCCn1c(=O)c2c(ncn2C)n(C)c1=O	464853352	CEDVOBORCITYGF-AWEZNQCLSA-N	423.481	-0.304	30	20	HBED	
N#C[C@@H]1COCCN1CC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1	471234114	HKZTZDSXHGOLLW-MRXNPFEDSA-N	408.480	-0.452	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCC3([S@](C)=O)CCC3)CC2)c1C#N	516119116	KSISTWXLMABVPL-NDEPHWFRSA-N	406.512	-0.334	30	20	HBED	
CN1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1=O	546591953	DVOWXQLHQWHPRJ-UHFFFAOYSA-N	405.480	-0.835	30	20	HBED	
CS(=O)(=O)N[C@H]1CCCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1	589305546	GMJLJMRKKZQHBT-ZDUSSCGKSA-N	400.482	-0.623	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(F)c(F)c2)c(=O)n1CC(N)=O	608912533	UXWLIORKWVSVMX-UHFFFAOYSA-N	404.398	-0.521	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@H]2CC(=O)N(C[C@@H]3CCCN3CC)C2)CC1	733149790	RATZZZWETNXVNA-OALUTQOASA-N	417.554	-0.397	30	20	HBED	
CCOC(=O)CN(CC(N)=O)C(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21	749586796	ODQASTYGUNIKPC-UHFFFAOYSA-N	410.452	-0.618	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)N2CCO[C@H](c3ccc(F)cc3)C2)CC1	761037185	MFRCMUOYRJDZGE-SFHVURJKSA-N	424.498	-0.189	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCc1nc(N)nc(N(C)C)n1	767627576	NZNLSCVIOOHPIP-SNVBAGLBSA-N	405.440	-0.198	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)N1CCN(C(=O)c2ccccn2)CC1	787775735	AXXGSHOJNCAPDY-UHFFFAOYSA-N	407.434	-0.139	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCOC[C@@H]1c1noc(-c2cnn(C)c2)n1)[C@H]1CCCO1	809308991	OBAPFOMLSRDQJK-RRFJBIMHSA-N	414.422	-0.333	30	20	HBED	
C=CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(=O)(=O)CC)CC1	1120399106	JHDHLNUGZYQCFB-ZDUSSCGKSA-N	403.530	-0.162	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)Cn1cnnn1)C2	1780801908	CJTXHTPBVCLGLT-HDMKZQKVSA-N	407.475	-0.012	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)n3cnnn3)[C@H]2C1	1791687520	UDXPDPOZSFEYBF-OLMNGRFOSA-N	406.487	-0.213	30	20	HBED	
CCS(=O)(=O)CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1793318733	TYFZTPJUTUZSOD-QCNNLCDFSA-N	414.528	-0.518	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)Cn3cnnn3)C4)c2c1	1799883529	UPSZTAJGAFGGCX-FVCICTRLSA-N	421.421	-0.676	30	20	HBED	
N#CC1(C(=O)NC[C@H]2CCN(C(=O)CN3C(=O)CNC3=O)[C@H]2c2cccnc2)CC1	1806839902	ATYUAMBTIREVSG-PBHICJAKSA-N	410.434	-0.057	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@H](CNC(=O)CN(CCO)CCO)[C@H]1c1cccnc1	1812716315	LWVPWPWWXFWDJF-YXJHDRRASA-N	410.540	-0.308	30	20	HBED	
Cn1ncnc1C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1833842364	IHCLOMHKBUWUIS-QVQQHXNLSA-N	419.486	-0.643	30	20	HBED	
CC[C@H](NC)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1835910746	YROBYEGVSKJFPP-OXJNMPFZSA-N	409.531	-0.277	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1CCO[C@]2(COCCN(C(=O)CC[C@@H](N)C(N)=O)C2)C1	1837305851	KYLPCCQNFJSJHL-LZJOCLMNSA-N	422.526	-0.196	30	20	HBED	
CC(=O)NCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc(CC#N)cc1)CCO2	1839363579	LNHHMXLSJXRJCK-NRFANRHFSA-N	414.462	-0.041	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)COc3ccc(F)cc3)C2)C1	1840041568	VBIGIZZYHSIYSC-HXUWFJFHSA-N	420.393	-0.251	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)Nc1cnn(-c3ncccc3C#N)c1)c(=O)n2C	461282551	NTMIEZSFUJDPLE-UHFFFAOYSA-N	405.378	-0.475	30	20	HBED	
Cn1cc(S(=O)(=O)NCC(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)cn1	508106499	QKSNKGZTIGQLSY-MRXNPFEDSA-N	416.463	-0.118	30	20	HBED	
C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1nnnn1C	517182511	NIKZIFMAROPNLL-GFCCVEGCSA-N	411.492	-0.653	30	20	HBED	
C[C@@H](NC(=O)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(C#N)cc1	550973149	HZMVNJLLENVEGD-MRXNPFEDSA-N	413.478	-0.262	30	20	HBED	
Cc1ccc(C(=O)NCCn2cnc(C#N)n2)cc1S(=O)(=O)N1CCOCC1	560754956	VEXCTGWWZQVBQL-UHFFFAOYSA-N	404.452	-0.091	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(C)c(OC)c2)c(=O)n1CC(N)=O	572806910	QYMQLNUPEMBELN-UHFFFAOYSA-N	412.471	-0.483	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)NCCCn2nc3n(c2=O)CCCC3)c1	578821318	IIAXXIADVZBPFR-UHFFFAOYSA-N	418.479	-0.262	30	20	HBED	
CCn1cc(C#N)c(=O)n(CC(=O)Nc2cc(S(N)(=O)=O)cc(C)c2C)c1=O	603724195	KEDOSPNSWOTRJT-UHFFFAOYSA-N	405.436	-0.195	30	20	HBED	
CN(C)C(=O)CN1CCC(NC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1	731655440	MKMIXMUCGCEJAR-UHFFFAOYSA-N	421.523	-0.216	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@H]2CC(=O)N(C[C@H]3CCCN3CC)C2)CC1	733149791	RATZZZWETNXVNA-RBUKOAKNSA-N	417.554	-0.397	30	20	HBED	
C#CCOCCNC(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c1ccccc1	753229807	FHQKNRBHWMHPTK-HNNXBMFYSA-N	402.494	-0.466	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2cc3c(cc2OC)OCO3)c(=O)n1CCOC	758950488	CQLQWWGFLKUMJZ-UHFFFAOYSA-N	417.443	-0.457	30	20	HBED	
CCCC[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NS(=O)(=O)CC(N)=O	766925913	UNQXGHCFZHWGKM-LLVKDONJSA-N	416.481	-0.785	30	20	HBED	
C[C@@H]1CN(C(=O)C(=O)NCCNc2ncccc2C#N)CC[C@H]1N1CCN(C)CC1	787774014	DKRBKDCDWJZLGH-SJLPKXTDSA-N	413.526	-0.034	30	20	HBED	
Cn1cc(S(=O)(=O)NN=C2CC[C@H](C(=O)O)c3ccccc32)c(=O)n(C)c1=O	789038966	XGAFWJFYQYHYJQ-LBPRGKRZSA-N	406.420	-0.271	30	20	HBED	
C[C@]1(CCc2ccccc2)NC(=O)N(NS(=O)(=O)N2CCO[C@H](C#N)C2)C1=O	800130006	BNTDJHLUSNTDLV-RHSMWYFYSA-N	407.452	-0.097	30	20	HBED	
CN1CCN(C(=O)C(=O)NC2CCN(CC#N)CC2)[C@@H](CNC(=O)OC(C)(C)C)C1	805058699	XDFUMMKYOZVLLF-INIZCTEOSA-N	422.530	-0.242	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NC[C@@H]1CN(C(=O)c2ccccc2)[C@H]2CCN1C2)[C@@H]1CCCO1	809305991	LUTXNBLWZQKLTR-YRPNKDGESA-N	424.501	-0.002	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NCC(=O)NC2CC2)c1	918250437	SHKNBIGCRLKKDO-PXLXIMEGSA-N	421.479	-0.167	30	20	HBED	
NC(=O)CC[C@H](N)C(=O)N1CCO[C@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1	1779137525	QXSXICXWYVNBNC-HHCONYAKSA-N	405.455	-0.879	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C[C@@H]21	1784478777	JEUHPKGHOHZBTL-OHFALNGGSA-N	419.438	-0.191	30	20	HBED	
C[C@@H](NC(=O)c1ccccc1)C(=O)N1CC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1785563087	WPVZJQNWUAFHCR-VFNWGFHPSA-N	413.430	-0.277	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)NC(=O)NCC)[C@H]2C1	1788563246	ZSFRSRZDEPGPDI-NRKLIOEPSA-N	408.499	-0.288	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3ccc(-n4cccn4)nc3)[C@H]2C1	1788985609	RQRRKHYMXFKHNL-ULQDDVLXSA-N	423.429	-0.051	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNC(=O)c1cc(C)on1	1797825875	HLHGEDPGKXFDOL-ZXFNITATSA-N	418.450	-0.659	30	20	HBED	
O=C(O)C#CC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)Cc1cn3c(nc1=O)SCC3)C2	1801988910	TVYUCTDGXCWPFO-BTTYYORXSA-N	416.459	-0.382	30	20	HBED	
CC[C@H](O)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1830521268	NDPFJRUEFOBDAF-RKLQIOSZSA-N	413.471	-0.257	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3cnccn3)CCO2)C1	1830959648	DKZYMPFFWBIZCA-OXQOHEQNSA-N	402.451	-0.486	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3nc(C)cc3C)C2)C1	1831386297	DVRYIJGMYZMFLK-NQIIRXRSSA-N	418.494	-0.005	30	20	HBED	
N#CCC(=O)N1CCO[C@]2(COCCN(C(=O)CCNC(=O)c3ccc[nH]3)C2)C1	1834756264	QTKOEQRFHJUUCZ-IBGZPJMESA-N	403.439	-0.495	30	20	HBED	
NC(=O)NCC(=O)N1CCC(N2CCC(NC(=O)/C=N/N3CCCCC3)CC2)CC1	1835733248	YGSUNTFQACTELY-OEAKJJBVSA-N	421.546	-0.302	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)c3c[nH]c(=O)cn3)CC2)CC1	1836141141	XNNHXUILFBWPLM-UHFFFAOYSA-N	401.423	-0.957	30	20	HBED	
CCc1cc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)nn1C	1838279834	VYSDXTRKJMDQML-IBGZPJMESA-N	404.423	-0.860	30	20	HBED	
COC(=O)C1(C(=O)N2CCOC[C@@]3(CN(C(=O)c4cc(C#N)c[nH]4)CCO3)C2)CC1	1838740172	GXPWOOGTMIVANG-LJQANCHMSA-N	416.434	-0.090	30	20	HBED	
C[C@H]1CCc2c(C(=O)N3CCOC[C@@]4(CN(C(=O)C#CC(=O)O)CCO4)C3)n[nH]c21	1840042634	FZFFRWLIHXDIAS-RNODOKPDSA-N	416.434	-0.383	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)C3(Br)CC3)C2)C1	1840043868	YWHAOOAXVVZYHA-HNNXBMFYSA-N	415.240	-0.542	30	20	HBED	
CC(=O)NCC(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](C)S)CCO2)C1	1840157203	HVTRGZRDWOVJMX-FZKQIMNGSA-N	401.529	-0.077	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CCOC1)CCO2	1840538114	XRSHBFZLXJFTNZ-OXJNMPFZSA-N	410.467	-0.011	30	20	HBED	
O=C1NCCn2nc(C(=O)N3CCCC34CN(C(=O)/C=N/N3CCCCC3)C4)cc21	1842563713	UBYAKPLVOAUPDR-WSDLNYQXSA-N	413.482	-0.085	30	20	HBED	
CCN(C[C@H](C)C#N)S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(N)=O	409476714	TWZPZJQSOXSQKS-ZBFHGGJFSA-N	409.512	-0.095	30	20	HBED	
CN1CCN(C(=O)c2ccc(CNS(=O)(=O)N3CCO[C@@H](C#N)C3)cc2)CC1	409572925	HPTZLXIRTQSXLZ-KRWDZBQOSA-N	407.496	-0.367	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)C(=O)N[C@@H](C)CC#N	438879443	VNILSFPFHSUENO-ZDUSSCGKSA-N	423.495	-0.012	30	20	HBED	
COC(=O)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)[C@@H](C)O	443669991	BYXMQKSULLGKRT-WBMJQRKESA-N	409.464	-0.002	30	20	HBED	
COC(=O)C[C@@H]1CN(C(=O)C(=O)Nc2nn(-c3ccc(C#N)cn3)cc2C)CCO1	460729584	UDEQNQYFDBCWOQ-CQSZACIVSA-N	412.406	0.176	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CCOC[C@@H]3C#N)cc2)CC1	461642997	XGJAWYNRYNMTKN-INIZCTEOSA-N	406.464	-0.096	30	20	HBED	
COC(=O)[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)c1ccn(C)n1	470747279	XCSUMNXOQLEQIA-INIZCTEOSA-N	405.436	-0.057	30	20	HBED	
Cc1ccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)N2CCN(CC#N)CC2)cc1C	485422405	JUHOUECUHUPKRQ-KRWDZBQOSA-N	421.523	-0.116	30	20	HBED	
COC(=O)CCN1CC[C@H](NC(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)C1=O	499802802	WUUHNZCDLPDBOH-KBPBESRZSA-N	415.454	-0.268	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CCN([C@H](C)C(=O)NC3CC3)CC2)nn1CCC#N	505020815	MQNZFOCXFFWGAK-CQSZACIVSA-N	401.471	-0.145	30	20	HBED	
C=C(C)CN1CCC(NC(=O)C(=O)NCCNS(=O)(=O)Cc2ccon2)CC1	553734631	LDPKFHNUKMESBR-UHFFFAOYSA-N	413.500	-0.633	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2[C@@H]3CCO[C@H]3C23CCCC3)CC1	565592005	VKRMGZWSPACASJ-CGTJXYLNSA-N	404.511	-0.103	30	20	HBED	
CCn1cc(C=c2sc(=C(C#N)C(=O)c3ccccc3)n(CC(N)=O)c2=O)cn1	732564806	RFUQXUKMDVHJBX-UHFFFAOYSA-N	407.455	-0.003	30	20	HBED	
CN(C(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CC(N)=O)c1ccccc1	732796375	DHLLAXZJXPCREN-UHFFFAOYSA-N	422.470	-0.705	30	20	HBED	
C[C@H]1Oc2ccccc2N(CC(=O)[C@H](C#N)C(=O)N2CCS(=O)(=O)CC2)C1=O	732907849	DONDKHAYCGAGRD-OLZOCXBDSA-N	405.432	-0.234	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2ccc(N3NC(=O)CCC3=O)cc2)CC1	733150604	PFVUPCAUXNVJLI-UHFFFAOYSA-N	411.462	-0.258	30	20	HBED	
Cc1ccc(F)cc1C=c1sc(=C(C#N)C#N)n(CCNS(C)(=O)=O)c1=O	777946220	FKPNRUXRQZWOQL-UHFFFAOYSA-N	406.464	-0.067	30	20	HBED	
C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)Cn2ncn3nccc3c2=O)c1	1321758494	PLABYBPLAHMCFF-UHFFFAOYSA-N	420.429	-0.236	30	20	HBED	
Cc1cc(C#N)cnc1C(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	1327810459	ITQQRTRFARVRMF-AWEZNQCLSA-N	412.493	-0.464	30	20	HBED	
C[C@H](C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC(=O)O)C2)N1C[C@H]2C[C@@H]2C1	1779261604	BDKPQDGZGMUWIP-WUKWMOGPSA-N	403.479	-0.072	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(CCN(C(=O)[C@H](COC)NC(C)=O)C2)C1	1779310482	KWEDGRQXZUTEPD-FXAWDEMLSA-N	411.499	-0.050	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CN(C)C(=O)C(=O)O)C1	1781542429	CYIODMKGHGIYGC-XWCIJXRUSA-N	401.485	-0.638	30	20	HBED	
N#CCc1ccc(C(=O)N2CC[C@]3(C2)CN(C(=O)[C@@H](N)CCC(N)=O)CCO3)cc1	1781785381	GXEMRPIFYKENNC-UWJYYQICSA-N	413.478	-0.211	30	20	HBED	
CC(C)(C#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc3n(n1)CCCNC3=O)C2	1792631287	NCVOBYOXUXWTDM-YWVIFJGQSA-N	414.466	-0.230	30	20	HBED	
CCS(=O)(=O)CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797740517	NVKUKCWQXOYRTN-QCNNLCDFSA-N	414.528	-0.518	30	20	HBED	
O=C(N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C/N=C/c1ccco1)[C@H](O)N1CCOCC1	1798519286	USFWMKWAKXGQND-BHCJZYONSA-N	404.467	-0.013	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CC3(F)F)C2)C1	1829770246	GKCAODQPTDTOQY-YDHBITPNSA-N	413.421	-0.044	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cnnn3C)C2)C1	1831405725	HOEVOFCCUMKHFC-LJQANCHMSA-N	407.471	-0.132	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(CO)on3)C2)C1	1831433557	WFVQBQWBGUBLTB-LIRRHRJNSA-N	409.439	-0.172	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1csnn1)CCO2	1831741946	KIJCLIDQMIEFMX-JXCVUKRWSA-N	421.479	-0.534	30	20	HBED	
Cc1cc(C)n(CC(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)n1	1833040588	CVUNBANVPVQPOZ-LJQANCHMSA-N	404.423	-0.956	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1)N1CCN(C)CC1	1839101444	KNXFLJMISFQYID-UWJYYQICSA-N	419.526	-0.618	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)c3nccn3C)C2)C1	1839174367	XPDJAEPEOWNFGI-HXUWFJFHSA-N	420.466	-0.001	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC2(CCCN2C(=O)CN2C(=O)CNC2=O)C1	1841849373	WLPYODXRBQFJJP-UHFFFAOYSA-N	411.418	-0.308	30	20	HBED	
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	437989553	UCYCYORLDLGFLE-IRXDYDNUSA-N	415.560	-0.213	30	20	HBED	
CCNC(=O)CN1CCN(C(=O)C(=O)Nc2nn(-c3ccc(C#N)cn3)cc2C)CC1	460614721	NZXSWEKWYTWBQV-UHFFFAOYSA-N	424.465	-0.334	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(S(=O)(=O)c1ccc(C#N)cc1Cl)C2	466723993	BKJFCSDZCZROGH-UHFFFAOYSA-N	424.870	-0.137	30	20	HBED	
CSc1nc(O)c(C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)cc1C#N	476630376	RNLXFFQTNHDHCR-UHFFFAOYSA-N	405.480	-0.003	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H]2CCCN(c3ccnn3CC)C2=O)C1=O	481167644	LJSADIRATRFPNP-GFCCVEGCSA-N	402.411	-0.509	30	20	HBED	
C[C@@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C[C@H]1CO	484706355	ZLDDEZXUNHCCEA-WBVHZDCISA-N	406.508	-0.049	30	20	HBED	
CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)Cc1nncn1C	553952297	LWAVQBWQOVUSNW-UHFFFAOYSA-N	417.495	-0.348	30	20	HBED	
COCCO[C@@H]1C[C@H](CO)CN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1	576674640	JMEDJWSKZVYNMU-JKSUJKDBSA-N	411.480	-0.291	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)Nc2ccc(C)c(S(=O)(=O)NC)c2)CC1	728572521	IHSREXLGVLGEMK-UHFFFAOYSA-N	421.523	-0.791	30	20	HBED	
CC(=NN[C@H]1CCS(=O)(=O)C1)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1	729817982	AVEIRCNYTDAMCP-ZDUSSCGKSA-N	423.538	-0.087	30	20	HBED	
COCCN1CCN(C(=O)C[C@@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1=O	768522095	YNMKTHGEIDOFSP-CYBMUJFWSA-N	408.480	-0.179	30	20	HBED	
C[C@@H]1CN(C(=O)C(=O)NCCNc2ncccc2C#N)CC[C@@H]1N1CCN(C)CC1	787774007	DKRBKDCDWJZLGH-AEFFLSMTSA-N	413.526	-0.034	30	20	HBED	
CCCC[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCCNS(C)(=O)=O	1116001082	RBRNZUWPFCICMI-CYBMUJFWSA-N	416.525	-0.051	30	20	HBED	
C[C@@H](C#N)CN(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC(=O)N1CCOCC1	1508424423	MOBVTMDGFWWUKI-KBPBESRZSA-N	410.500	-0.365	30	20	HBED	
CN[C@@H](CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](S)C(C)C)[C@H]2C1)C(=O)O	1784534514	RLGCEXGWKRAKOC-SMSYFYOWSA-N	401.529	-0.017	30	20	HBED	
N=C(N)NCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC3(O)CCCCC3)[C@H]2C1	1788628474	IAKLKEKAOSCQKM-JYJNAYRXSA-N	405.499	-0.852	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/O[C@@H]3CCCCO3)[C@H]2C1	1788661077	XMQJBOJDDQRYEG-VCOQILRBSA-N	407.423	-0.417	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCCCN1C)C2	1792484764	OWWDZHQJDDVBPB-UWQQVIHYSA-N	404.511	-0.081	30	20	HBED	
O=C(C#Cc1ccccc1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1C(=O)CNC1=O)C2	1795274571	FEDPIANPQOECAE-CWPLJXCYSA-N	410.430	-0.821	30	20	HBED	
COCCOCCOCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)S	1800990079	XPFXJEDZIQGIPW-PNBKFKSVSA-N	404.529	-0.036	30	20	HBED	
N#CCCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(=O)n3[nH]nnc3n1)CC2	1814492569	BEQQFWDQWLNLBB-QMMMGPOBSA-N	413.423	-0.201	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cccc(=O)n1O)CCO2	1833478594	QRSZZZKNWZRNFQ-FQEVSTJZSA-N	403.435	-0.041	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC1CCN(C2CCN(C(=O)Cn3cnnn3)CC2)CC1	1835712924	LGVBSWREGQFSHQ-KRWDZBQOSA-N	419.530	-0.182	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CCO[C@]2(COCCN(C(=O)c3ncon3)C2)C1	1837531264	GJRPPWWVDWIGEQ-HIUPBNLLSA-N	423.426	-0.331	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1837727411	KDACFGIGAVOOGY-KXBFYZLASA-N	410.471	-0.856	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)CS(C)(=O)=O)C2)C1	1840157184	HNUGZLUTQSLHDZ-WWGRRREGSA-N	408.542	-0.558	30	20	HBED	
CS(=O)(=O)N1CCN(S(=O)(=O)N2CCO[C@H](C#N)C2)Cc2ccccc21	409479197	WCTDBEFLLUHJBC-CQSZACIVSA-N	400.482	-0.263	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)CC1	491043750	BRDNMXNXWNGWKC-ZDUSSCGKSA-N	415.450	-0.209	30	20	HBED	
C=CCN1CC[C@H](N2CCN([C@@H]3CCN(CC=C)C3=O)[C@@H](C(=O)N(C)C)C2)C1=O	499552663	MPJILENYDYCCSY-RCCFBDPRSA-N	403.527	-0.365	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1-c1ccc2c(c1)OCO2	560426640	CKIISHARILUECO-UHFFFAOYSA-N	423.454	-0.081	30	20	HBED	
CNC(=O)[C@@H]1CN(C(=O)C(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)CCO1	564067115	MJZVNSUYWOIPIF-CVEARBPZSA-N	413.434	-0.857	30	20	HBED	
N#CCN1CCN(S(=O)(=O)CCOCCN2C(=O)c3ccccc3C2=O)CC1	564262407	LLDYYCUZFHZRNI-UHFFFAOYSA-N	406.464	-0.230	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCCS(=O)(=O)Cc2ccccc2)C1=O	803139091	TXYDEUKXTGIIHR-MRXNPFEDSA-N	407.492	-0.037	30	20	HBED	
C#CCN1CCC(C(=O)N(C)[C@H]2CN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C[C@@H]2O)CC1	958869150	UFZRLIRVAKPBBK-SXWOMNNJSA-N	401.507	-0.215	30	20	HBED	
O=C1NC[C@@H](C(=O)N2CCO[C@@]3(CCN(C(=O)/C=N/O[C@H]4CCCCO4)C3)C2)O1	1779100365	VHNMHQJXZLFFNG-MLVVIHGMSA-N	410.427	-0.546	30	20	HBED	
C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C)CCO2	1783049418	XKVKRIKBHCGCKV-AUSJPIAWSA-N	407.467	-0.180	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)COc3ccc(O)nn3)C[C@@H]21	1784482917	JATWOKWIXDJFMO-VGWMRTNUSA-N	418.450	-0.421	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cncn3)C2)C1	1831406843	HZBAWZJFKQUMOJ-LJQANCHMSA-N	407.471	-0.283	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)N(C)C)C2)C1	1831484547	ZOJPOMIHWNJREX-QAPCUYQASA-N	416.544	-0.332	30	20	HBED	
C#CCCC(=O)N1CCC(N2CCC(NC(=O)CN3CC(=O)NC3=O)CC2)CC1	1833713235	NFTYYPDUDYEQFG-UHFFFAOYSA-N	403.483	-0.477	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCC(=O)N3)C2)C1	1837397745	SQBSRSREBOELAC-SIFCLUCFSA-N	409.483	-0.706	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1)n1cncn1	1838741998	LKKDUGPYKWPWMU-LIRRHRJNSA-N	413.438	-0.191	30	20	HBED	
CN1CCN(C2(C(=O)N3CCO[C@]4(COCCN(C(=O)CCC#N)C4)C3)CC2)CC1	1839107688	KQTSXLXRAFTILL-FQEVSTJZSA-N	419.526	-0.473	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CNC(=O)C1)CCO2	1839873421	WNOMTACHRDFYLW-YWZLYKJASA-N	423.466	-0.912	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C(=O)c3cccn3C)CCO2)C1	1840481271	MRQBSSMCAPDTLW-IERDGZPVSA-N	417.462	-0.298	30	20	HBED	
CN(C)CC(=O)N1CCOC[C@@]2(CN(C(=O)COc3ccccc3C#N)CCO2)C1	1840819039	LWDNNOBXQZBIDX-NRFANRHFSA-N	416.478	-0.045	30	20	HBED	
CC(=O)N1CCN(CC(=O)N2CC3(CCCN3C(=O)C(C)(C)NCCC#N)C2)CC1	1842920544	YILILYPPRWQNGX-UHFFFAOYSA-N	418.542	-0.364	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)NC[C@@H]1CCCN(CC#N)C1	433217543	FLIZTBKTANICII-KGLIPLIRSA-N	407.496	-0.196	30	20	HBED	
CCS(=O)(=O)N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	481246290	NOTKNSXQIBAMIO-ZDUSSCGKSA-N	414.509	-0.281	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CCN(C)[C@H]2c2ccccc2)CC1	554691812	LRGAYDLZEPESRZ-ICSRJNTNSA-N	413.522	-0.006	30	20	HBED	
C=C(C)CN1CCC(NC(=O)C(=O)NCCS(=O)(=O)N2CCSCC2)CC1	561450548	OZYNTXPYYPYIAN-UHFFFAOYSA-N	418.585	-0.362	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CCO[C@@]3(CCSC3)C2)CC1	561923834	ZGSZKESAGLCTQS-KXBFYZLASA-N	410.540	-0.396	30	20	HBED	
N#CCc1cccc(S(=O)(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c1	619474423	KJBSJBMSORUHES-UHFFFAOYSA-N	406.464	-0.556	30	20	HBED	
C#CCNC(=O)CN1CCN(Cc2nc(=O)c3c(C)c(C(=O)OC)sc3[nH]2)CC1	728573340	ODOYPEQLQFLCQU-UHFFFAOYSA-N	417.491	-0.053	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)C[C@@H]2CN(C(=O)OC(C)(C)C)CCO2)CC1	765404345	DGHGGMOGWSHGFX-MRXNPFEDSA-N	408.499	-0.094	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)OCc2nnnn2CC2CCOCC2)cc1	768358942	UASLHIVIBHCFNM-UHFFFAOYSA-N	420.451	-0.007	30	20	HBED	
C=Cn1cc(C=c2sc(=C(C#N)C(=O)C(C)C)n(CCS(C)(=O)=O)c2=O)cn1	772314997	QODBGVFVEOYMOL-UHFFFAOYSA-N	420.516	-0.020	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC(CNS(C)(=O)=O)CC1)c1cc[nH]n1	804327229	JFENZTSYNWYYNX-UHFFFAOYSA-N	415.472	-0.519	30	20	HBED	
CN1CCC(n2c(=C(C#N)C(=O)NC3CC3)sc(=Cc3cnn(C)c3)c2=O)CC1	920399695	VNATXYUYLZBAFE-UHFFFAOYSA-N	412.519	-0.308	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](O)[C@H](NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1	1454215042	KEWJQKNDONZUPL-OLZOCXBDSA-N	424.479	-0.179	30	20	HBED	
CN(C)C(=O)NCC(=O)N1CCO[C@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1779062210	ITAXUSHIZCDLBZ-NRFANRHFSA-N	420.510	-0.214	30	20	HBED	
CS(=O)(=O)c1ccc(C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)nc1	1783558335	WWPKUABXBMXFIP-SFHVURJKSA-N	421.431	-0.983	30	20	HBED	
Cn1cnc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)/C=N/N4CCCCC4)C[C@@H]32)n1	1785874845	RAIOQBDMNKHZBT-LSMWYUCKSA-N	403.487	-0.120	30	20	HBED	
C=C(C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](O)NC(=O)OCC)C(F)(F)F	1797588614	ROKCDWMZGRCLJL-LSCVPOLPSA-N	409.361	-0.241	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nccnc1C(N)=O)C2	1797711076	DZRWFPNVNMSVIH-XJFOESAGSA-N	417.466	-0.648	30	20	HBED	
Nc1n[nH]c(CCC(=O)N[C@@H]2CCc3nc(NC(=O)C#CC(=O)O)sc3C2)n1	1825666945	LMPXSSYOHSYVKI-MRVPVSSYSA-N	403.424	-0.524	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)C(C)=O)CCO2	1831114927	GJQIAFDTAYOOID-NGXITPROSA-N	421.494	-0.084	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)CNC(C)=O)C2)C1	1831388396	RZTIYMZRIASYQM-HRAATJIYSA-N	423.510	-0.357	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CNC(=O)O3)CCO2)C1	1831570876	PNSZOJZAXUZMKD-KSMMKXTCSA-N	411.455	-0.876	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)CS(=O)(=O)CC)C2)C1	1832447380	VLWOEHMYFNBUFZ-QGZVFWFLSA-N	420.553	-0.203	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H]3CCC(=O)N3)CCO2)C1	1835308137	XYIPFTCHQUPLRU-SPYBWZPUSA-N	410.471	-0.478	30	20	HBED	
CN1N=C(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)CCC1=O	1835338606	NCTKHSCQPHZNKZ-LJQANCHMSA-N	403.439	-0.645	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)ccc3F)C2)C1	1839164755	VKLOTQNYUZQNLB-VBKZILBWSA-N	418.425	-0.098	30	20	HBED	
C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(S(=O)(=O)NC)c1	145973284	RVEJXEPYXCHABC-LBPRGKRZSA-N	408.523	-0.042	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCC[C@H](S(=O)(=O)NC3CCCC3)C2)CCO1	409507716	BBWUFHLSADFWLE-GJZGRUSLSA-N	406.530	-0.218	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)NC[C@H]2CC[C@H](C(N)=O)O2)CC1	470173223	JZNLEMWMKVVIJT-HUUCEWRRSA-N	421.479	-0.393	30	20	HBED	
Cc1ccc(C(=O)N2CCC[C@@H](S(N)(=O)=O)C2)cc1S(=O)(=O)NCC#N	535565040	PEZVWKSDKDCCCU-CYBMUJFWSA-N	400.482	-0.310	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC2CCN(S(=O)(=O)CC(C)C)CC2)C1=O	539697222	BMINIPRYTPHVHQ-UHFFFAOYSA-N	414.484	-0.470	30	20	HBED	
N#Cc1ccc(N2CCC[C@@H](NC(=O)C(=O)N3CCC[C@H]4C(=O)NC[C@H]43)C2=O)cc1	558053646	IIVXSMPRFYLDDK-BRWVUGGUSA-N	409.446	-0.093	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@H](C)c3nnc4n3CCC4)CC2)c1C#N	572785631	VHNHUYJUQBTUQB-CYBMUJFWSA-N	411.470	-0.336	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(CC(=O)Nc3sccc3C#N)CC2)CC1	610133241	YBJUQHCOKUVVDV-UHFFFAOYSA-N	412.541	-0.332	30	20	HBED	
COCCN(C)S(=O)(=O)NC(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21	757328209	BKESYFLZOMFXRH-LLVKDONJSA-N	418.497	-0.557	30	20	HBED	
CCOC(=O)Nc1ccc(NC(=O)C(=O)NCCN2CCNC(=O)C2)cc1C#N	781542467	VPJKMSYBARECSM-UHFFFAOYSA-N	402.411	-0.387	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NCc1ccc(C(=O)N2CCN(C)CC2)cc1)[C@@H]1CCCO1	787184183	MOYHTQGFNHZGCA-OALUTQOASA-N	412.490	-0.013	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H](C)NC(=O)OC(C)(C)C)CC1	804043829	ARWPELSWNOWPEN-CQSZACIVSA-N	411.503	-0.538	30	20	HBED	
N#CCNC(=O)CNC[C@H]1CN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)CC12CCOCC2	1186424183	GVRDTDLKQWGYBH-FWCYYJLNSA-N	402.495	-0.106	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)NC1CCN(S(=O)(=O)c2cnn(C)c2)CC1	1321397002	XSCBPKBPMZBPQI-LBPRGKRZSA-N	404.518	-0.358	30	20	HBED	
CS(=O)(=O)N1CC[C@H](Cn2c([C@@H]3CCOC3)nnc2N2CCO[C@@H](C#N)C2)C1	1712703777	KUTGRASUXBDQIR-ZNMIVQPWSA-N	410.500	-0.208	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)CNC(=S)NCC)CCO2)C1	1778972756	DNDGOSBRPWNUEM-AUUYWEPGSA-N	412.556	-0.127	30	20	HBED	
COc1cc(C#N)cc(C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)[C@@H](N)CN)C3)c1	1780087402	FJMHRRNWOLMRPN-WAOWUJCRSA-N	415.494	-0.020	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCOC3=O)[C@H]2C1	1784279218	KPHUYUJEZPYQMH-JYJNAYRXSA-N	421.498	-0.300	30	20	HBED	
O=C(C#CC1CC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(=O)n4[nH]cnc4n3)C[C@@H]21	1784381966	QQZAGQIDRRWQDB-DZKIICNBSA-N	410.434	-0.576	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cnc(O)nc3O)C[C@@H]21	1784482054	CVVQJCOVQBTJHE-DHMWGJHJSA-N	404.423	-0.481	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](O)N3CCOCC3)[C@H]2C1	1788656277	PMFHKZYMSSXXBF-QBYUYEEZSA-N	417.453	-0.172	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCC(=O)N1)C2	1797781548	OURNLRVFJXIWFS-YYAJDYIMSA-N	403.479	-0.447	30	20	HBED	
C=CCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C2	1801001823	MLAQBNFKTAEIEM-LOUJCGABSA-N	424.498	-0.079	30	20	HBED	
O=C1C[C@@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC2(O)CCCCC2)C3)CCN1	1801066969	JVTXTHDAKWYAFC-LJCCNALRSA-N	417.506	-0.199	30	20	HBED	
CC(C)(C)OC(=O)NC[C@H](O)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C#CC(=O)O	1801986420	CETXUVKEGUQNJO-CRWXNKLISA-N	409.439	-0.402	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CCOC[C@@]3(CN(C(=O)CNC(=N)N)CCO3)C2)c1	1835575574	QSTXIMNAJNINEO-LJQANCHMSA-N	418.429	-0.750	30	20	HBED	
CNC(=O)CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc(C#N)cc1)CCO2	1838949547	IDPVJQIOXRWXMN-HXUWFJFHSA-N	400.435	-0.236	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(CS(C)(=O)=O)nc3)C2)C1	1839808217	UZOGBFJNPZKGPU-LJQANCHMSA-N	421.475	-0.671	30	20	HBED	
Cc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c(O)n1	1840043320	SAEJEBSHJLHANB-IBGZPJMESA-N	403.391	-0.746	30	20	HBED	
CS(=O)(=O)CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840815796	HXAGGQGILJUGJU-SFHVURJKSA-N	413.496	-0.429	30	20	HBED	
N#Cc1cccc(-n2ccc(C(=O)N3CCN([C@@H]4CS(=O)(=O)C[C@@H]4O)CC3)n2)c1	409613012	UKUXGBBVCCVUGF-MSOLQXFVSA-N	415.475	-0.340	30	20	HBED	
COC[C@@H](C)n1ccc(NC(=O)C(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)n1	426922710	DXXIIVJGPQRNAY-ZIAGYGMSSA-N	412.454	0.428	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1cccc(CN2CCN(C(C)=O)CC2)c1	445131020	FKCRAJWYIAOCFS-UHFFFAOYSA-N	401.467	-0.292	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC[C@@H]1CS(N)(=O)=O	482170294	MIZXFGKDVYUVCJ-WCQYABFASA-N	400.482	-0.495	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(CS(C)(=O)=O)cc2)CC1	491204172	WWFWFNHDOUOMEB-UHFFFAOYSA-N	422.507	-0.384	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)N2CCCC[C@@H]2C(=O)OCC)C1=O	726042160	FEMISLBFOYMHLO-GFCCVEGCSA-N	409.395	-0.549	30	20	HBED	
C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)[C@H](C#N)C(=O)N1CCS(=O)(=O)CC1)C2=O	732909712	FHBHYNBSKPBHMA-VBHSOAQHSA-N	424.479	-0.547	30	20	HBED	
C#Cc1cccc(N(CC(=O)NC)C(=O)c2cc3c(=O)n(C)c(=O)n(C)c3n2C)c1	736115586	BSPQZJZMAMIFBO-UHFFFAOYSA-N	407.430	-0.050	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cccc(N2CCOCC2)c1	771892230	ONASGQWBXBYGTL-UHFFFAOYSA-N	421.479	-0.377	30	20	HBED	
C#CCn1ccc(CN(CCOC)C(=O)C(=O)Nc2cnc(OC)c(C(N)=O)c2)n1	789787400	HNAAPWQPUMWDCO-UHFFFAOYSA-N	414.422	-0.368	30	20	HBED	
C#CCN1CCN(C(=O)CN[C@H](C(=O)N(C)Cc2nnc3n2CCC3)C(C)C)CC1	791624086	KWMPZJDZPSUTBU-FQEVSTJZSA-N	415.542	-0.426	30	20	HBED	
C#C[C@H](NS(=O)(=O)CCCS(=O)(=O)N[C@H](C#C)[C@H]1CCCO1)[C@H]1CCCO1	799803820	TUZUOQJENPRKMC-YYIAUSFCSA-N	418.537	-0.423	30	20	HBED	
COC(=O)N1CCC[C@@H](NC(=O)C(=O)N2CCN(c3ncccc3C#N)CC2)C1	804016628	GTLFDGADOWLXPR-OAHLLOKOSA-N	400.439	-0.051	30	20	HBED	
C#CCCCNC(=O)C(=O)N[C@@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1	806270253	QVYKIDFSPGOGRG-MRXNPFEDSA-N	400.483	-0.072	30	20	HBED	
C[C@@H]1COCCN1CCn1c(C(=O)N2CCCC2)nnc1N1CCO[C@@H](C#N)C1	1545121111	IRTQDACKDNSZHV-CVEARBPZSA-N	403.487	-0.036	30	20	HBED	
N#C[C@@H]1CN(c2nnc(C(=O)N3CCCC3)n2C[C@@H]2CCS(=O)(=O)C2)CCO1	1750386994	QQENYPCQUWIFNS-UONOGXRCSA-N	408.484	-0.322	30	20	HBED	
O=C1C[C@H](C(=O)N2CCO[C@@]3(CCN(C(=O)/C=N/N4CCCCC4)C3)C2)CCN1	1779020581	QNDRAFSYLOSNLL-VSGLPAARSA-N	405.499	-0.186	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)Cc1ccc(O)cn1)C2	1782017926	STAHIAIXMVUXRJ-OXQOHEQNSA-N	401.419	-0.068	30	20	HBED	
N#Cc1cc(CC(=O)N2CCO[C@@]3(CCN(C(=O)CNC(N)=O)C3)C2)ccc1F	1785630358	CAZUBVYEUGZAHY-LJQANCHMSA-N	403.414	-0.262	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)n3cnnn3)C[C@@H]21	1788576387	RYPZLQSEDCZVAZ-UVPYHEFZSA-N	406.487	-0.213	30	20	HBED	
CCNC(=S)NCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(C#N)c[nH]3)C[C@@H]21	1790571678	MCOYOKSVHFQUBN-DZKIICNBSA-N	418.523	-0.036	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cn(C)nc1C)C2	1792484281	CIECMEJBGUFYHY-XOGJXXCJSA-N	401.467	-0.210	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1c(C)noc1N	1795570152	BITWQNJVYSNQMT-LXBXGBMDSA-N	403.439	-0.373	30	20	HBED	
N#Cc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CNCP(=O)(O)O)C3)cc1	1798920379	UMNZNWBXDSXJEE-SCAQPMJSSA-N	422.378	-0.514	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CS(=O)(=O)CC)CCO2	1831331464	DJVUVXLNQIXRSM-QGZVFWFLSA-N	420.553	-0.203	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc[n+]([O-])cc3)C2)C1	1831432266	JNMTZTSFBYMDJR-OXQOHEQNSA-N	405.451	-0.019	30	20	HBED	
C=C(C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCNC3=N)CCO2)C1)C(F)(F)F	1835640545	XRCVHQWQQTXCQV-INIZCTEOSA-N	419.404	-0.599	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C1=NNC(=O)C1)CCO2	1837358214	VPFIGWJWOPKCPI-IBGZPJMESA-N	408.455	-0.699	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCC(=O)OC)C2)C1	1837395271	VWJADPQLYPAZMG-YWZLYKJASA-N	412.483	-0.031	30	20	HBED	
Cn1cnc(C(=O)N2CCOC[C@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)c1	1837441008	METFXCQUVYTNQB-OKFCBPFISA-N	418.498	-0.038	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837446735	OCQREDKGGCWDFS-RHEARINISA-N	423.514	-0.561	30	20	HBED	
O=C(C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/O[C@@H]3CCCCO3)CCO2)C1)C1CC1	1837527159	YFGHFRSHQKOUOF-LLEXLLOWSA-N	423.466	-0.049	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3C(=O)CNC3=O)C2)C1	1839839359	YUVLIOUORFEQGD-KUHUBIRLSA-N	408.455	-0.793	30	20	HBED	
CCc1[nH]nc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1F	1840041175	WNYHXFQGAMGWTI-GOSISDBHSA-N	408.386	-0.731	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](O)Cc3ccccc3)C2)C1	1840044648	PLYNZZTYQGKZRM-DYESRHJHSA-N	416.430	-0.866	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840814828	ZQTOKEBRALICTL-UZLBHIALSA-N	422.482	-0.712	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)N2C[C@@H](C(=O)NC)Oc3ccccc32)C1=O	440263379	FATFWOSDCUQBGQ-HOCLYGCPSA-N	400.435	-0.228	30	20	HBED	
CN(CC(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1	489234046	SCIIWBLUWXYTRZ-IAGOWNOFSA-N	404.492	-0.106	30	20	HBED	
C=CCn1c([C@@H]2COCCO2)nnc1N1CCN([C@H](C)C(=O)N2CCOCC2)CC1	508920958	WWVZOYLKTARPPQ-SJORKVTESA-N	420.514	-0.079	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCC2(N3CCCC3)CCOCC2)CC1	518742428	VPPXWCDGEOSYLD-UHFFFAOYSA-N	421.542	-0.806	30	20	HBED	
N#Cc1ccncc1N1CCN(C(=O)[C@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)CC1	553697997	GXQUOXPSKOQGED-HOTGVXAUSA-N	417.491	-0.363	30	20	HBED	
COC(=O)[C@H]1[C@H](C(=O)OC)[C@H]2CC[C@H]1N2C(=O)C(=O)NC1CCN(CC#N)CC1	588126404	JJNTUFXAVIXKPI-KBUPBQIOSA-N	406.439	-0.958	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NCCN2C(=O)CCC2=O)cc1	606134076	LGPZYZXFMKVTDP-UHFFFAOYSA-N	422.463	-0.303	30	20	HBED	
Cc1cc(C(=O)N(CCC#N)CCN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C	609987838	IMBDFHOJQZELCW-UHFFFAOYSA-N	414.466	-0.371	30	20	HBED	
C=CCNC(=O)NC(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c1ccc2c(c1)COC2	726670703	MMNWHSVNFRSYMS-LLVKDONJSA-N	411.436	-0.061	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(F)c(C(=O)OC)c2F)CC1	749178508	TYUABJAUEPEKMW-UHFFFAOYSA-N	415.418	-0.193	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cc(S(=O)(=O)N(C)C)cn2C)CC1	778705285	YGHAEEKAWCABHR-UHFFFAOYSA-N	409.512	-0.827	30	20	HBED	
COC(=O)c1cn(CCNC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)nn1	791293792	JSYJXNHKNJURPI-UHFFFAOYSA-N	406.424	-0.690	30	20	HBED	
N#CC1(CS(=O)(=O)NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)o2)CC1	793200543	CMPLBGBIMXGURO-UHFFFAOYSA-N	403.438	-0.336	30	20	HBED	
C#CCC[C@@H](O)CNC(=O)C(=O)Nc1ccccc1OCC(=O)N1CCOCC1	799284265	CCOAMMZCDNOLLJ-OAHLLOKOSA-N	403.435	-0.247	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cccc(C(=O)N(C)CC)c2)CC1	808290758	VCGGZVUALPWPKW-UHFFFAOYSA-N	406.508	-0.166	30	20	HBED	
CCOc1ccc2c(c1)C(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)CCO2	814883351	KOWLPMCJHJLHEG-UHFFFAOYSA-N	408.436	-0.052	30	20	HBED	
C=CCN(CC=C)C(=O)[C@H](C)OC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	857838157	WLAZZSFIHDXEID-ZDUSSCGKSA-N	403.439	-0.044	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cnn3c2C[C@H](CNC(C)=O)CC3)CC1	1323296788	WJGQENGDAFVZBZ-MRXNPFEDSA-N	400.483	-0.911	30	20	HBED	
COCCN(CCC#N)c1nnc([C@H]2CCOC2)n1C[C@]1(O)CCS(=O)(=O)C1	1771112655	UZKTWVAQPCHUGO-WMLDXEAASA-N	413.500	-0.302	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CNC(=O)N(C)C)[C@H]2C1	1783676546	ITZINBZMVXEMCN-VGWMRTNUSA-N	410.515	-0.190	30	20	HBED	
CC(C)(C)OC(=O)NC[C@@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(C#N)CC1)C2	1792885722	IZTGFEDWDCYZRV-LXTVHRRPSA-N	422.482	-0.235	30	20	HBED	
COC(=O)c1ccc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)s1	1799046643	LRFPONMDMIFVBC-KSPBDQMDSA-N	420.443	-0.245	30	20	HBED	
C=CCC(CC=C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN(CCO)CCO	1800576139	KHCIZKRNWLAOPP-OPVJXMOQSA-N	409.527	-0.369	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CC#N)C2	1802150123	WJWFNMZGZQSNEN-ZWUHOBOKSA-N	423.470	-0.742	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](O)c3ccco3)C2)C1	1831388004	OUIPUQIANXPCFT-MDYRTPRTSA-N	406.435	-0.192	30	20	HBED	
C[C@@H](CS(C)(=O)=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1831451637	HOHUJDUBOCDDLI-HNAYVOBHSA-N	412.508	-0.463	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)CC(C)(C)O)CCO2	1835262085	XGGYJLWIOQTFTL-PRPIBZDOSA-N	409.483	-0.538	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@]3(CN(C(=O)Cn4cncn4)CCO3)C2)c1	1836137492	NGLOINJHTOPJLR-FQEVSTJZSA-N	410.434	-0.080	30	20	HBED	
N#CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc3n(n1)CCCNC3=O)CCO2	1836779646	QIFLXMHWJMMCCL-IBGZPJMESA-N	416.438	-1.000	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3nccn3)C2)C1	1837401025	SJAHTSPNZOIFLX-KXBFYZLASA-N	407.471	-0.692	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1	1837402960	MLWFZDWIPYTVHW-JABIQELNSA-N	408.495	-0.092	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](COC(C)=O)OC(C)=O)CCO2	1837501206	GUQXORAXDDZSFE-FXAWDEMLSA-N	424.450	-0.649	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc4ncccc4[nH]3)C2)C1	1840044568	MEFZEFKXCQFKEB-FQEVSTJZSA-N	412.402	-0.279	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)n1cnnn1)CCO2	1840474531	VWQSQJQMWAQSNX-KEYYUXOJSA-N	412.516	-0.355	30	20	HBED	
CC[C@@H](NC(N)=O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840813715	QFQCKQGOVDISAM-AUUYWEPGSA-N	407.471	-0.416	30	20	HBED	
C=CCNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1	15035759	BCVHMYSOJYZUDR-ZDUSSCGKSA-N	416.525	-0.669	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cc(C)nn2C2CCOCC2)CC1	446735049	IHRHFZNWULSPOT-UHFFFAOYSA-N	418.498	-0.072	30	20	HBED	
CCS(=O)(=O)N(C)CCCNC(=O)C(=O)Nc1cnn(-c2ncccc2C#N)c1	460603929	GDSMLUDMISMSBR-UHFFFAOYSA-N	419.467	-0.135	30	20	HBED	
COC(=O)C1CCN(S(=O)(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)CC1	465500587	ZIDUHOABEZCZEW-CYBMUJFWSA-N	408.484	-0.011	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCCN1CCC[C@H](C(N)=O)C1	481535204	OXLYTRSNPJJFHL-ZBFHGGJFSA-N	421.523	-0.071	30	20	HBED	
CC(C)NS(=O)(=O)CCNC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	519899497	MLDOFIOJDYBJMY-UHFFFAOYSA-N	402.498	-0.064	30	20	HBED	
N#C[C@@H]1COCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	525699062	RLJOFTICVUNESU-CYBMUJFWSA-N	401.466	-0.379	30	20	HBED	
COCCN(C(=O)CCC(=O)N1CC(C#N)C1)c1c(O)nc(=O)n(CC(C)C)c1N	590489308	PVPJHLWHRATDRW-UHFFFAOYSA-N	420.470	-0.071	30	20	HBED	
Cc1cc(C#N)ccc1S(=O)(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1	610134724	PLKKEIFLGBHGDF-UHFFFAOYSA-N	404.448	-0.151	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)Nc2ccsc2C(=O)OC)C1=O	726043065	PDBYTGNWXNXNIJ-UHFFFAOYSA-N	409.376	-0.007	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2c[nH]c3ccc([N+](=O)[O-])cc23)c(=O)n(C)c1=O	747763378	MCSHOYBWWORBRL-UHFFFAOYSA-N	406.380	-0.214	30	20	HBED	
COCCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(F)cc2OCC#N)CC1	761155651	XIQBMGCXZUFPPM-UHFFFAOYSA-N	421.429	-0.427	30	20	HBED	
C=CCNC(=O)NC(=O)CN1C(=O)N[C@]2(CCS(=O)(=O)c3ccc(F)cc32)C1=O	768748192	FEOZAXGCLJERNG-KRWDZBQOSA-N	424.410	-0.238	30	20	HBED	
CCN(CC)S(=O)(=O)N1CCN(S(=O)(=O)N(CCC#N)CCOC)CC1	800002065	XNQGVBYNZGMXAL-UHFFFAOYSA-N	411.550	-0.703	30	20	HBED	
C#CCN=c1nc(N2C[C@H](C)O[C@H](COC)C2)[nH]c(N2C[C@H](C)O[C@H](COC)C2)n1	804644154	BFZVXMLYPDUPFN-QAETUUGQSA-N	420.514	-0.181	30	20	HBED	
CCOC(=O)c1csc([C@@H](C#N)C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1	920327559	VIHDRGRALCLEFO-VIFPVBQESA-N	416.419	-0.057	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)NCCN/C(O)=C3\N=CC=CC3=O)CC2)c1C#N	1320649823	QFFHNQMLAYVMEO-WUKNDPDISA-N	412.454	-0.042	30	20	HBED	
CNS(=O)(=O)N1CCC(C(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)CC1	1322453493	XFYDXFSEEFJCQO-ZDUSSCGKSA-N	407.500	-0.438	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2cc(=O)n3[nH]nnc3n2)C1	1777823318	BMMSZYSLYKUARG-GSDQYQHOSA-N	421.483	-0.742	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CC#N)C2	1779404822	YDQIBVQIIZAKRO-FRQCXROJSA-N	409.439	-0.091	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](C)N3CCN(C)CC3)C2)C1	1781090763	XQQZUUCGOWLWCZ-OPYAIIAOSA-N	406.527	-0.510	30	20	HBED	
CN(CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C1(C#N)CC1)C2)C(=O)C(=O)O	1781541025	FYTGJOBPRVCYJU-BFUOFWGJSA-N	406.439	-0.653	30	20	HBED	
COc1cccc(CCC(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)n1	1783557222	ILWXBRMPOPEVJV-HXUWFJFHSA-N	401.419	-0.059	30	20	HBED	
C=C1CC(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)c4cc(=O)n5[nH]nnc5n4)[C@H]3C2)C1	1787265809	AROKSCDTQXPQFM-WHOFXGATSA-N	413.438	-0.628	30	20	HBED	
Cn1cnc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)/C=N/O[C@@H]4CCCCO4)[C@H]3C2)n1	1788656097	IQKREXPCHLEBIL-DCLOWQSCSA-N	420.470	-0.063	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3CCc4nc[nH]c4C3)[C@H]2C1	1791530663	ZQHMVUGQTGOZOD-FHIRATQRSA-N	400.435	-0.418	30	20	HBED	
C=CCSCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](O)NC(=O)OCC)C2	1793822155	BVXPJMXRWSZBOR-AYRXBEOTSA-N	401.485	-0.440	30	20	HBED	
N#CCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCc3nc(O)nc(O)c3C1)C2	1795416934	DUVJKVKFSQOBMZ-KOFHJDLBSA-N	415.450	-0.114	30	20	HBED	
CS(=O)(=O)CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797740910	CALKXVYHFNLOQG-LNGACEBISA-N	400.501	-0.908	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CCCC2(CCN(C(=O)C#CC(=O)O)CC2)C1	1805960486	QFVMFXWUHIJZTF-CQSZACIVSA-N	413.496	-0.367	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)C#CC(=O)O)CC2	1826078805	XTWILIKCBJMACA-HUTHGQBESA-N	409.420	-0.241	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)Cn3cncn3)C2)C1	1831397147	UUJMYSVQSCATGG-QKLQHJQFSA-N	419.482	-0.591	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC(=O)NC3)C2)C1	1831483867	QNZJNSLIIMAFAM-ALKREAHSSA-N	413.540	-0.077	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CNC(=O)O1)CCO2	1831574202	ZVNRDRSPWLKYME-DEYYWGMASA-N	412.443	-0.648	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835344446	DYGXSENVDCXWTL-LIRRHRJNSA-N	407.471	-0.546	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@]2(C1)CN(C(=O)Cn1ccnn1)CCO2	1836209445	QQXVYPKRFKPVPT-CIPMJJFUSA-N	419.486	-0.794	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)c4ccnnc4O)C3)C2)c1	1838737840	ALEUAYRMYJSVQL-IBGZPJMESA-N	412.406	-0.234	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CCCC23CN(C(=O)CN(CCO)CCO)C3)c1	1844727275	YPOJSQADYPZQDJ-UHFFFAOYSA-N	416.478	-0.330	30	20	HBED	
CCCN(CC(N)=O)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	429117180	PIUJVRYMLMJVQS-UHFFFAOYSA-N	407.496	-0.412	30	20	HBED	
C[C@H](O)C(=O)N1CCN(c2ccc(C#N)c(N3CCN(C(=O)[C@H](C)O)CC3)n2)CC1	472358055	FVZFPDOBROLUSV-GJZGRUSLSA-N	416.482	-0.988	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)Cn1cc(Br)c(O)nc1=O	478254682	SNTGXWIZZHHCQI-UHFFFAOYSA-N	414.260	-0.214	30	20	HBED	
CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1	481514672	BKCKXKKUFOELEW-DOMZBBRYSA-N	421.479	-0.922	30	20	HBED	
C[C@@H](C#N)CNC(=O)N1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1	541946817	LTSLPYVDXPXKFX-LBPRGKRZSA-N	415.497	-0.490	30	20	HBED	
COCCO[C@H]1C[C@@H](CO)CN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1	564531127	LTAGVYZPOXHTAL-CVEARBPZSA-N	411.480	-0.291	30	20	HBED	
CS(=O)(=O)NC[C@H]1CCCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1	582814711	HIBCBWCCPBTSAG-CQSZACIVSA-N	414.509	-0.376	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)CC1	728534389	JIJYBJYICJKTBB-UHFFFAOYSA-N	418.519	-0.094	30	20	HBED	
COC[C@H](O)CNC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1	735592103	SXUJKXRWNDHUPA-KCMXIOEKSA-N	412.468	-0.439	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)COCCNC(=O)c2ccccc2)CC1	752029216	CEHPVQXJJUFWMT-UHFFFAOYSA-N	400.479	-0.283	30	20	HBED	
N#Cc1cccnc1N1CCN(C(=O)C(=O)NCc2ccc(-n3cncn3)nc2)CC1	787241563	CZTJOSGXFCZYKA-UHFFFAOYSA-N	417.433	-0.106	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3c[nH]c(C(N)=O)c3)CC2)cn1	801293404	XNPDETNEZMIRQT-UHFFFAOYSA-N	417.451	-0.993	30	20	HBED	
CC(=O)N1CCN(C(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	853704918	BBXBXOQIMFUPSH-CYBMUJFWSA-N	422.463	-0.541	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN(C(=O)N2CCOCC2)CC1)c1cc[nH]n1	1321226567	CTWFPZQPPNBQQI-UHFFFAOYSA-N	422.442	-0.710	30	20	HBED	
C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(S(=O)(=O)N(C)C)CC1	1330740344	LJFQSDKWFWPHFG-GFCCVEGCSA-N	421.549	-0.997	30	20	HBED	
C[C@@H](C(=O)N1CCN(S(=O)(=O)NCc2ccccc2)CC1)n1cnc(C#N)n1	1452943312	PDLPDUIHWVRLFH-AWEZNQCLSA-N	403.468	-0.110	30	20	HBED	
CN1CCN(c2cc(CNC(=O)NCCn3cc(C#N)c(O)nc3=O)ccn2)CC1	1477400856	RQSVDYBGEDVSNR-UHFFFAOYSA-N	412.454	-0.533	30	20	HBED	
CNS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1554505383	OWUDCHKVBFESNR-CQSZACIVSA-N	417.499	-0.539	30	20	HBED	
CCOC(=O)CNC(=O)[C@H]1COCCN1C[C@H](O)COc1ccc(CC#N)cc1	1642564861	ZLYAFLXUQOWVBV-FUHWJXTLSA-N	405.451	-0.128	30	20	HBED	
CCS(=O)(=O)NCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)C[C@@H](C)C#N	1747444699	OKJZBKHYSRPRQE-QWHCGFSZSA-N	418.545	-0.285	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC[C@@]2(C1)CN(C(=O)[C@H](S)C(C)C)CCO2	1778780905	HPWZPIQMBYLDGQ-PBFPGSCMSA-N	403.501	-0.165	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)S)[C@H]2C1	1791261927	LOJQMEUYKKYFDP-RGHULWKBSA-N	421.523	-0.107	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)CS(C)(=O)=O	1793366559	PKNSFYPXCLEDHS-DGXTUMSLSA-N	400.497	-0.705	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CSCC(=O)O)C2	1799306784	LVXCDDHEVLRINW-FVCICTRLSA-N	414.480	-0.097	30	20	HBED	
C#CCCC(=O)N1CC[C@@H](CNC(=O)CN(CCO)CCO)[C@H]1c1cccnc1	1812719715	JKHUAFSOAFKHPS-GHTZIAJQSA-N	402.495	-0.213	30	20	HBED	
C#CCO[C@H](C)C(=O)Nc1cc([C@H]2CCCCN2C(=O)CN2CC(=O)NC2=O)[nH]n1	1815195160	QMJSMEIYNOPRFX-TZMCWYRMSA-N	416.438	-0.008	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1CCc2nc(NC(=O)CN(C)C(=O)C(=O)O)sc2C1	1824668677	YWYSRFZJSMANAB-GHMZBOCLSA-N	422.463	-0.364	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccon3)C2)C1	1829765408	VWPAYZSASRXGQB-LLHWWHOWSA-N	404.423	-0.397	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccc(C)n3)CCO2)C1	1833080688	JCLVJGFIZPNLOP-XLIONFOSSA-N	404.467	-0.314	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cnnn1C)CCO2	1833235596	PGSUNCSIQGOKJU-IBGZPJMESA-N	421.454	-0.606	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)c3cc(=O)cco3)CC2)CC1	1834345212	QEDAQUUHVZEMLB-UHFFFAOYSA-N	401.419	-0.087	30	20	HBED	
CNC(=O)CC(=O)N1CCC(N2CCC(NC(=O)C(C)(C)NCCC#N)CC2)CC1	1834715546	QGPQBYPPUZCNKT-UHFFFAOYSA-N	420.558	-0.024	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccc(O)nc3)CCO2)C1	1838645758	XGGPKIKLMWLYPG-FOIQADDNSA-N	403.435	-0.105	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccncc3=O)CCO2)C1	1839665235	RYCUEPSMCLMDND-JXFKEZNVSA-N	404.467	-0.088	30	20	HBED	
CC(C)(C)n1cc(C#N)c(NC(=O)C(=O)N2CCC[C@H](N3CCCS3(=O)=O)C2)n1	435222908	OOONWMMVXMFYTD-AWEZNQCLSA-N	422.511	0.475	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CCC[C@@H](S(C)(=O)=O)C1	461775432	JFLYGGRGCIJAFJ-CQSZACIVSA-N	416.463	0.422	30	20	HBED	
C=CCNS(=O)(=O)c1cccc(C(=O)Nc2cnn(CC(=O)NCCO)c2)c1	476139413	GVZMEIHRNWEJDR-UHFFFAOYSA-N	407.452	-0.292	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CC[S@](=O)C[C@H]2c2cnn(CC)c2)C1=O	489376215	ICYUJHDFVFKGPU-OIJAAMDRSA-N	407.452	-0.488	30	20	HBED	
CN1C(=O)C(=O)N(CC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)C1=O	498135445	HHRBRWVXYYXWJW-UHFFFAOYSA-N	409.406	-0.204	30	20	HBED	
Cn1cc(S(=O)(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c(=O)n(C)c1=O	509669817	WKFQTQWFSQQSEN-UHFFFAOYSA-N	407.427	-0.394	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H]2CN(Cc3ccccc3)CC[C@H]2CO)C1=O	534918763	KQXHYPZOOFWNCJ-DLBZAZTESA-N	414.462	-0.038	30	20	HBED	
CCN(CCCNC(=O)CNS(=O)(=O)c1cccc(C#N)c1)S(C)(=O)=O	564760327	NXSQSOQCWFFNHA-UHFFFAOYSA-N	402.498	-0.376	30	20	HBED	
CC(C)(C)[C@H](O)C[C@H](CO)NC(=O)C(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1	585761282	SVFCWPCZSYCNIA-HZPDHXFCSA-N	414.466	0.411	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2ccc(S(=O)(=O)NCC#C)cc2)CC1	729256954	OGUNAUVLTKNSHO-UHFFFAOYSA-N	416.503	-0.505	30	20	HBED	
C=CCNC(=O)NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1	734041128	UOYSXGJWCAOPRR-LLVKDONJSA-N	424.435	-0.758	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)NCC1(O)CCC2(CC1)OCCO2	748362389	YKWDFTPFNGMHMH-UHFFFAOYSA-N	409.464	-0.111	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)N[C@H](C)c2cc(OC)ccc2OC)CC1	761030742	LMSSGSCZXAZUGQ-OAHLLOKOSA-N	424.523	-0.034	30	20	HBED	
Cn1cc(C#N)c(=O)n(CC(=O)N(c2ccc(F)cc2)[C@H]2C=CS(=O)(=O)C2)c1=O	762476617	HZDPRXYFKDYESS-HNNXBMFYSA-N	418.406	-0.098	30	20	HBED	
CCN(CC(=O)NC(C)C)C(=O)COC(=O)CNS(=O)(=O)c1ccccc1C#N	769215221	FTKVISNZOVPAJH-UHFFFAOYSA-N	424.479	-0.247	30	20	HBED	
C[C@H]1C(=O)NCCN1C(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1	784007347	CEWNLRAXFRLAIR-OBZJLHOISA-N	421.479	-0.215	30	20	HBED	
C[C@H](CC(=O)NC1CC(NS(C)(=O)=O)C1)/N=C1/NS(=O)(=O)c2ccccc21	801457083	JELSCKCQRXYASF-VOMCLLRMSA-N	414.509	-0.300	30	20	HBED	
COC(=O)CCCn1c(=C(C#N)C(=O)NC(C)C)sc(=Cc2cnn(C)c2)c1=O	839329289	PYXUKUWHUXYIBS-UHFFFAOYSA-N	417.491	-0.376	30	20	HBED	
CC(=O)N[C@H]1CCCN(C(=O)COC(=O)CNS(=O)(=O)c2ccccc2C#N)C1	919034655	XSQCMMYJMDLWIE-HNNXBMFYSA-N	422.463	-0.493	30	20	HBED	
CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N(C)CCS(N)(=O)=O	1153996661	NGJMLSZWCPYMOO-ZDUSSCGKSA-N	416.525	-0.113	30	20	HBED	
N#CCCCCS(=O)(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	1318434510	YMOZDWHJQYMKSB-CYBMUJFWSA-N	413.543	-0.855	30	20	HBED	
C[C@H](C(=O)N1CCN(S(=O)(=O)NCc2ccccc2)CC1)n1cnc(C#N)n1	1452943313	PDLPDUIHWVRLFH-CQSZACIVSA-N	403.468	-0.110	30	20	HBED	
CC(C)(C)OC(=O)N1CCO[C@H](C(=O)[C@H](C#N)C(=O)N2CCS(=O)(=O)CC2)C1	1523873795	FGZAWFLHDFGFFJ-STQMWFEESA-N	415.468	-0.412	30	20	HBED	
N#CC[C@]1(O)CCN(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)C1	1618820134	FYCLKRJEKDSIDO-SFHVURJKSA-N	408.480	-0.004	30	20	HBED	
COCCN(C)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1	1712426568	VBWAHNJOPVEMPT-HUUCEWRRSA-N	412.516	-0.513	30	20	HBED	
CS(=O)(=O)NCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@](F)(C#N)C1	1750217947	QYTJKWXKBIMKOM-BXUZGUMPSA-N	420.492	-0.829	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@]2(CN(C(=O)CNCP(=O)(O)O)CCO2)C1	1783195106	MYENZYKMNAZCKP-AWEZNQCLSA-N	411.342	-0.248	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1cccc(-n3cncn3)c1)CCO2	1783563026	LWBVCVNHCHOLJV-HXUWFJFHSA-N	409.402	-0.201	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCNC3=N)C[C@@H]21	1788573468	TVKCWPWCBZYCNV-YHUYYLMFSA-N	407.515	-0.621	30	20	HBED	
CC(=O)Nc1ccc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)o1	1788608665	GMWGWCCAHINPIG-YDHLFZDLSA-N	403.391	-0.081	30	20	HBED	
N#CC1(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CNC(=O)C(F)(F)F)[C@H]3C2)CC1	1791311175	SZVYWAJRVVUGCB-SRVKXCTJSA-N	402.373	-0.052	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)COCCO)c1	1799338011	PFOCSMKYUKTKBC-HGKCTWBKSA-N	403.435	-0.221	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C(=O)O)ncn3)CCO2)C1	1833496257	JXGWWKJCHHPJJI-APPDUMDISA-N	410.452	-0.437	30	20	HBED	
COc1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)n1	1833767556	BDRRJIUVMMISIC-LJQANCHMSA-N	403.391	-0.752	30	20	HBED	
COc1cc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)n(C)n1	1835340659	CWCMRUPCRKURNV-IBGZPJMESA-N	403.439	-0.198	30	20	HBED	
CN1CCN(CC(=O)N2CCO[C@]3(COCCN(C(=O)C4(C#N)CCC4)C3)C2)CC1	1836678005	NATSYRREOCCCRO-OAQYLSRUSA-N	419.526	-0.616	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CNC(=O)O3)C2)C1	1837393364	POTKJLOEOSMVIV-KSMMKXTCSA-N	411.455	-0.876	30	20	HBED	
N#CC1(C(=O)N2CCC(OC3CCN(C(=O)[C@@H](O)N4CCOCC4)CC3)CC2)CC1	1837790166	BIKWFDIARMVKDM-LJQANCHMSA-N	420.510	-0.061	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@]2(CN(C(=O)CNC(=O)C(F)(F)F)CCO2)C1	1840201038	AQOMOOXSDRHAKJ-INIZCTEOSA-N	420.388	-0.329	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC12CN(C(=O)c1nc3c(=O)[nH]c4ccccc4n3n1)C2	1846195661	PDAWTZJDPYVWPL-UHFFFAOYSA-N	420.385	-0.524	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cc([C@H]3CCCO3)nn2C)CC1	434939139	RGOCPTXCIDFGCM-OAHLLOKOSA-N	404.471	-0.344	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NCC(=O)Nc1cccnc1	460603555	RTJLRKABXVXOOD-UHFFFAOYSA-N	404.390	0.536	30	20	HBED	
C[C@H](NC(=O)C(=O)Nc1ccn(CC(=O)N2CCOCC2)n1)c1ccc(C#N)cc1	468457628	PHXYZVKXMXUNBR-AWEZNQCLSA-N	410.434	0.429	30	20	HBED	
COC[C@H](CNS(=O)(=O)N(C)[C@@H](C)CC#N)NS(=O)(=O)N(C)[C@H](C)CC#N	509256195	RWCAXFOZVLAVDB-MJBXVCDLSA-N	424.549	-0.862	30	20	HBED	
COC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNS(=O)(=O)c1cccc(C#N)c1	521418954	VALSEOIGTMITBZ-HNNXBMFYSA-N	424.479	-0.343	30	20	HBED	
C=C(C)CN(CC)C(=O)CN1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	533057239	OVUXGKINXOYXLL-INIZCTEOSA-N	400.545	-0.668	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C(=O)NC[C@@H](C)C#N	580341973	NDVOEFJSVSPCNE-LBPRGKRZSA-N	410.452	-0.070	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C#N)o2)c(=O)n1CC(=O)N(C)C	610358264	XJSVWDNVHMKOIL-UHFFFAOYSA-N	413.459	-0.508	30	20	HBED	
CCOC(=O)C(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1	735815916	SQZKVOPSGRLJFG-UHFFFAOYSA-N	422.463	-0.274	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)Nc2sccc2C(=O)OCC)CC1	761038663	YDESKCQNBGMVJS-UHFFFAOYSA-N	414.509	-0.052	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCOCCS(C)(=O)=O	765645335	HEIXRQWNHIQYGV-LBPRGKRZSA-N	403.482	-0.598	30	20	HBED	
C#CCN1CCN(C(=O)[C@@H]2CC(=O)C[C@@H](C)[C@H]2C(=O)N2CCN(CC#C)CC2)CC1	791128697	HOXKZBPFQLPQQH-HMXCVIKNSA-N	412.534	-0.227	30	20	HBED	
Cn1cc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(-c3ccccc3)c2=O)cn1	839094287	YHMDTRMTJNXSGB-UHFFFAOYSA-N	421.482	-0.006	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NCC(=O)N2CCCC2)c1	927572528	LXMFDAJNDMITHL-UHFFFAOYSA-N	407.448	-0.507	30	20	HBED	
Cn1c(=O)[nH]c(N2CCC(N(CC(F)(F)F)S(C)(=O)=O)CC2)c(C#N)c1=O	1185394965	UETVRHKTTVCAOP-UHFFFAOYSA-N	409.390	-0.262	30	20	HBED	
C=C(Cl)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](CNC(C)=O)C1	1286620863	UXOUNZYIEUKMSJ-WCQYABFASA-N	420.923	-0.018	30	20	HBED	
CC(=O)NCCC(=O)N1CCO[C@]2(CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1779105312	BZYNQOLDAVYNAC-TYJLCGHTSA-N	410.471	-0.129	30	20	HBED	
CC(C)[C@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CNCP(=O)(O)O)C[C@@H]21	1784532556	ARPNIZYDYXQCCW-ABHRYQDASA-N	423.472	-0.355	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CC[C@H](N)C(N)=O)C[C@@H]21	1788573590	ZSVHXWWYOCOZNG-UVPYHEFZSA-N	410.515	-0.868	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CNC(=N)N)c1	1795539393	SNSGKSGVKQWYFV-XOIINTDNSA-N	400.439	-0.747	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)CS(C)(=O)=O)C2	1797706616	KDJXIPURFZZKGI-IBEHDNSVSA-N	416.540	-0.170	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O	1799198138	SCHWDIBLFGFCTC-SVZOTFJBSA-N	407.467	-0.563	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812879374	REODHARBGTYGJH-JKIFEVAISA-N	401.423	-0.378	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc[nH]n1)CCO2	1831767070	WEOPECHCLHJGIM-LJQANCHMSA-N	406.439	-0.011	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3[nH]nnc3C)C2)C1	1837397370	PNHARMRRZFNGDX-IFXJQAMLSA-N	407.471	-0.244	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C/N=C/c1ccco1)CCO2	1837565743	ZMUJIMCNRRUMKF-DKLCPLSMSA-N	403.391	-0.757	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1)n1cncn1	1838741997	LKKDUGPYKWPWMU-KUHUBIRLSA-N	413.438	-0.191	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CNC(=O)C3)C2)C1)C(F)(F)F	1839894399	AZVUGMMYHGXZEB-WBMJQRKESA-N	405.373	-0.303	30	20	HBED	
C=CCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(=O)n4[nH]cnc4n3)C2)C1	1840172953	RKKHILDHYBGIKC-SFHVURJKSA-N	402.411	-0.936	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCCc1cccnc1)CCO2	1840513620	JPVHVHUDCKZDGK-OAQYLSRUSA-N	415.446	-0.051	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C(=O)O)ncn3)C2)C1	1840841291	OKTKDJZFVDVKFH-IBGZPJMESA-N	402.407	-0.342	30	20	HBED	
COC[C@H](C)N/C(N)=N/CCOc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1	305770127	NORQUHDXUFLFGA-LBPRGKRZSA-N	422.529	-0.270	30	20	HBED	
C[C@@H](C(=O)NC1(C#N)CCC1)N1CCN([C@@H](C)C(=O)NC2(C#N)CCC2)CC(O)C1	469723339	QQRDRBBSTLMQFP-HOTGVXAUSA-N	416.526	-0.133	30	20	HBED	
CCOC(=O)c1c(NC(=O)NC[C@@H](C)S(N)(=O)=O)c(C#N)cn1CCOC	481347545	OTGHLMANQSHBJA-SNVBAGLBSA-N	401.445	-0.019	30	20	HBED	
CCOc1ccc(C#N)cc1NC(=O)C(=O)N1CCN(C(=O)Cn2cnnn2)CC1	490052055	FJBXZQDOTBBWEZ-UHFFFAOYSA-N	412.410	-0.747	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)NC[C@@H]3CCCS3(=O)=O)n2)c(F)c1	582024175	MSXDRUIBMFGYIE-LBPRGKRZSA-N	405.411	0.515	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cc(F)ccc2OC)c(=O)n1CC(N)=O	589653460	DDAVXTUHRPIXKR-UHFFFAOYSA-N	416.434	-0.652	30	20	HBED	
C#CCNC(=O)CN1CCN([C@H](C)C(=O)NCc2ccc(C(=O)OC)cc2)CC1	728572401	BZSDYYGAESPNQD-MRXNPFEDSA-N	400.479	-0.155	30	20	HBED	
CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCCN1C(=O)CNC1=O	733268281	KMONHZPOURHOBG-ZDUSSCGKSA-N	421.479	-0.192	30	20	HBED	
CN1C(=O)C(=O)N(CC(=O)OCC(=O)Nc2c(C#N)cnn2-c2ccccc2)C1=O	733566095	ZTIGIRUQOWUUAX-UHFFFAOYSA-N	410.346	-0.354	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@H](C)C(=O)NCC(=O)c2ccccc2)C1=O	786291262	DLDJMGQZKWFKNG-GFCCVEGCSA-N	401.375	-0.106	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)O[C@H]2CCCN(c3cc(C#N)ccn3)C2)n(C)c1=O	791982471	KMTOMILNYZVKBI-AWEZNQCLSA-N	423.433	-0.087	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccc(C)o2)c1=O	916199692	KJEVMUJQKDKPBL-UHFFFAOYSA-N	403.460	-0.181	30	20	HBED	
N#Cc1cccc(-c2nnc(CN3CCN([C@@H]4CS(=O)(=O)C[C@H]4O)CC3)o2)c1	1324644775	OYLXMUAQFOWNJK-HZPDHXFCSA-N	403.464	-0.116	30	20	HBED	
Cc1nc(C(=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)ccc1C#N	1328769293	BBBXZNHJIKJDIP-HNNXBMFYSA-N	405.480	-0.677	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CC[C@]2(C1)CN(C(=O)Cn1nccn1)CCO2	1779068101	QYRUEQJZHOHYNA-FQEVSTJZSA-N	401.467	-0.193	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)C3(N4CCN(C)CC4)CC3)C2)C1	1781106634	YCRLDXXXBDOBMM-NQIIRXRSSA-N	418.538	-0.365	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1784114970	GIKIDKVUOXXJIZ-XOBRGWDASA-N	405.451	-0.686	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CNC(=O)C(F)(F)F)C[C@@H]21	1784481169	IWRAIIPKEHTMCU-XUXIUFHCSA-N	419.400	-0.317	30	20	HBED	
CC(=O)NCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/N3CCCCC3)[C@H]2C1	1788603523	JCDPAQNPMNEWLJ-ZUZRLTRPSA-N	407.515	-0.036	30	20	HBED	
Cn1ncnc1C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/O[C@@H]3CCCCO3)[C@H]2C1	1788655307	AIYOCWIAMILGCP-VCARWTRWSA-N	420.470	-0.063	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3C(=O)C=CC3=O)[C@H]2C1	1791395379	OIJHXCSXRKUTCO-YHUYYLMFSA-N	419.478	-0.536	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1O	1792451629	JVWSGCNPCKLLLF-RIUYPTKQSA-N	421.494	-0.173	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1CC1	1793261446	MIYBKNZBNZOGCM-FSDCSDTHSA-N	407.467	-0.168	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CNC(=O)O1	1793421257	OBELCLGYKGVAQP-KPEUIFRASA-N	414.418	-0.365	30	20	HBED	
C=CCSCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCNC(=S)NC	1797756632	XRJKFKMLWRHQFN-YWVIFJGQSA-N	400.570	-0.021	30	20	HBED	
O=C(C/N=C/c1ccco1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(O)nc(O)n1)C2	1797838751	VOIZMZCYCWKQEF-NVRIQGFCSA-N	415.406	-0.197	30	20	HBED	
C=CCC(F)(F)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](COC)NC(C)=O	1797971329	OCJVPSAUVLVTSG-LXTVHRRPSA-N	403.426	-0.062	30	20	HBED	
CCNC(=S)NCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)ON=C(C)C)C2	1800186766	IASQJEOUHUCDKW-AYDFFVQHSA-N	413.544	-0.139	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@@H](CNC(=O)[C@@H](N)CN)[C@H]1c1cccnc1	1808258125	ZSILHKHUNKGFNW-MGYZEBLHSA-N	400.483	-0.768	30	20	HBED	
CCNC(=S)NCC(=O)N1CCOC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831221697	ZEVUCVQEDUZFGV-IBGZPJMESA-N	408.524	-0.660	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccc(=O)n3O)C2)C1	1831387661	RPGXHLOVSSJYRA-QRWLVFNGSA-N	419.434	-0.806	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1831433208	SIUOKLXQXDWQIT-KUHUBIRLSA-N	406.439	-0.569	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1csnn1)CCO2	1831741945	KIJCLIDQMIEFMX-DDKKJVIOSA-N	421.479	-0.534	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C[C@H]1NC(=O)NC1=O)CCO2	1832697685	RWVRNSCDTCAVEO-FOIQADDNSA-N	420.466	-0.766	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cn1cc([N+](=O)[O-])cn1)CCO2	1832805027	VXBGVASRNZZDBS-GOSISDBHSA-N	405.411	-0.339	30	20	HBED	
CO[C@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)c1ccccc1	1835285254	IWMUPOANSOOBDN-FPOVZHCZSA-N	416.430	-0.082	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C(O)O)C3)C2)c1Cl	1838594898	BNKAGPPCMAFXBR-SFHVURJKSA-N	409.826	-0.408	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)C3CN(C(=O)OC(C)(C)C)C3)C2)C1	1839808355	OLJVZWGSSDSRNK-FQEVSTJZSA-N	407.467	-0.057	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)C(=O)c3ccccc3)C2)C1	1840041626	YBZWAJPHJRFZKY-HXUWFJFHSA-N	400.387	-0.586	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc(O)nc3O)C2)C1	1840167664	FJXBSXXCSSKABB-IBGZPJMESA-N	404.423	-0.239	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@H]4CCC(=O)NC4)C3)C2)CCC1	1840811751	VZPLKAQHSSLHML-YWZLYKJASA-N	404.467	-0.337	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC2(CCCN2C(=O)c2cc(=O)n3[nH]nnc3n2)C1	1843234926	HCCZPOKNEAARHJ-GFCCVEGCSA-N	401.427	-0.797	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CCCC23CN(C(=O)c2cc(=O)n4[nH]nnc4n2)C3)c1	1845485319	RCDKLOSGGSFEQQ-UHFFFAOYSA-N	422.380	-0.046	30	20	HBED	
C=CCNC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C	18393005	CUKGGNBMRVLFCN-UHFFFAOYSA-N	414.440	-0.785	30	20	HBED	
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCO[C@@H](C#N)C3)CC2)cc1	409544250	KWTDLWCMVDEDKA-HNNXBMFYSA-N	414.509	-0.230	30	20	HBED	
C=CCn1c(C(=O)NC(C)C)nnc1N1CCN([C@@H](C)C(=O)N2CCOCC2)CC1	508994446	HNJSZZWHYIWAIW-INIZCTEOSA-N	419.530	-0.028	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)n(CCC#N)n1	533318089	MKJXCPXHEMTQTB-UHFFFAOYSA-N	417.470	-0.953	30	20	HBED	
N#Cc1ccc(O[C@@H]2CCN(C(=O)[C@H]3CC(=O)N([C@@H]4CCS(=O)(=O)C4)C3)C2)nc1	561100617	KNKRGOBLHFIAFE-ARFHVFGLSA-N	418.475	-0.031	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(C(=O)NCCN(C)C)cc2)C1=O	623220128	NBPZJJOENFCBKP-UHFFFAOYSA-N	401.423	-0.107	30	20	HBED	
CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3cnn(CC)c3)c(=O)n2C)CC1	732562706	HXFFXJGFJRAAEY-UHFFFAOYSA-N	400.508	-0.670	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)NCC[S@@](C)=O)c1	737295750	AEKQDSADQZUXFP-FPNRKXMZSA-N	414.509	-0.067	30	20	HBED	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	753642064	APACZFSPQKPFPU-YVEFUNNKSA-N	412.468	-0.250	30	20	HBED	
CN(C)c1c(C=NNC(=S)NCc2ccc3c(c2)OCO3)c(=O)n(C)c(=O)n1C	807951207	MCBYPRLUJSWQCF-UHFFFAOYSA-N	418.479	-0.123	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)N1CC(S(=O)(=O)N2CCc3ccccc32)C1)[C@H]1CCCO1	809308261	GYCLYOFUTLFZGU-SJLPKXTDSA-N	417.487	-0.113	30	20	HBED	
NS(=O)(=O)CCCCNC(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21	818119851	PBGZSKUZGRKOQL-UHFFFAOYSA-N	402.498	-0.310	30	20	HBED	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	830148320	RBTRSTIHHGOJND-GFCCVEGCSA-N	408.436	-0.995	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cccs2)c(=O)n1CC(=O)N(C)C	918729548	FPFVIPMYHJLLIY-UHFFFAOYSA-N	402.501	-0.135	30	20	HBED	
C[C@H](CC(=O)N1CCC(S(N)(=O)=O)CC1)/N=C1/NS(=O)(=O)c2ccccc21	1116736256	OBEHMVMHBXCNBX-LLVKDONJSA-N	414.509	-0.217	30	20	HBED	
N#C[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2CCC(=O)N2CCOCC2)CCO1	1303002575	YRWGWELDXOGYPQ-HNNXBMFYSA-N	417.470	-0.508	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1C[C@]1(O)CCO[C@H]1C	1741925699	JSHCBSMWDYGBHB-GVAFMPQTSA-N	416.479	-0.130	30	20	HBED	
CC(=O)N1CCN(CCn2c([C@H]3CCC(=O)N3)nnc2N(C)C[C@H](C)C#N)CC1	1760622435	JFMFVVWIYDGRAT-GDBMZVCRSA-N	402.503	-0.011	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@H](COC)NC(C)=O)C1	1779552962	DXBNFWYXWQBZBJ-DZKDUJFISA-N	423.510	-0.310	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@@]2(CN(C(=O)CN(C)C(=O)C(=O)O)CCO2)C1	1781398258	NPEGOBWWBXVWBQ-SCLBCKFNSA-N	412.443	-0.840	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CCCN(C)C1	1799112915	YBOHQPLMYUDBEN-KBGCSPIHSA-N	404.511	-0.224	30	20	HBED	
CN1CCN(CC(=O)NC[C@H]2CCN(C(=O)C#CC(=O)O)[C@@H]2c2cccnc2)CC1	1809603406	BOHMVWYQIBOMFT-DYESRHJHSA-N	413.478	-0.577	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc(O)[nH]3)C2)C1	1829770436	PKDHUVFUVMBJJL-LLHWWHOWSA-N	419.438	-0.956	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3c(C)noc3N)C2)C1	1831393325	JQDFEAQECYMRCU-KUHUBIRLSA-N	406.439	-0.326	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ncn(C)n3)CCO2)C1	1833883438	VBQHKLMIGLSMAU-RDTXWAMCSA-N	408.459	-0.314	30	20	HBED	
CN1CCN(C2(C(=O)N3CCOC[C@@]4(CN(C(=O)CC#N)CCO4)C3)CC2)CC1	1834765872	LLHNIDODSWRNIE-LJQANCHMSA-N	405.499	-0.864	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CNCP(=O)(O)O)CCO2)C1	1835542294	KLRFORKERSCFLD-WMLDXEAASA-N	419.415	-0.620	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@]2(C1)CN(C(=O)COC(=O)C(F)(F)F)CCO2	1837316331	ZBMNGHQWIBHFSM-KRWDZBQOSA-N	418.368	-0.038	30	20	HBED	
C[C@H](Nc1ccccn1)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1837747836	YBYJXJXMONVPGD-YWZLYKJASA-N	416.434	-0.574	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1)n1cncn1	1838741996	LKKDUGPYKWPWMU-IFXJQAMLSA-N	413.438	-0.191	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H]3CNC(=O)C3)CCO2)C1	1839870628	PGAYMRCDQPFQPI-QEEYODRMSA-N	409.483	-0.848	30	20	HBED	
CCNC(=S)NCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)S)CCO2	1840164128	YQPKYBHKYATIPU-BLLLJJGKSA-N	404.558	-0.755	30	20	HBED	
Cn1c(N2CCN([C@H]3CCN(c4ccccc4)C3=O)CC2)c(C#N)c(=O)n(C)c1=O	301223120	DCNISTFZAYKQKE-KRWDZBQOSA-N	408.462	-0.117	30	20	HBED	
CCN(C[C@@H](C)C#N)S(=O)(=O)N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1	409511644	FXSYRYNUSRTXTJ-LSDHHAIUSA-N	408.546	-0.161	30	20	HBED	
CN1CCC(C#N)(NC(=O)[C@@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)CC1	531054774	AXBOSSOSVSVWRS-CYBMUJFWSA-N	405.480	-0.209	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCC(=O)Nc2ccc(-n3cncn3)cc2)C1=O	551369723	STOQRRSAZBNCON-UHFFFAOYSA-N	411.378	-0.701	30	20	HBED	
CN(CCN1CCOCC1)C(=O)C(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O	579968226	NFVVXCVGSHGBDD-GOSISDBHSA-N	413.478	-0.040	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc([N+](=O)[O-])cc2)c(=O)n1CC(N)=O	608911261	WRGKCZXCIQJHOI-UHFFFAOYSA-N	413.415	-0.891	30	20	HBED	
C#CCNC(=O)CN1CCN([C@@H](C)C(=O)NC[C@H]2COc3ccccc3O2)CC1	728570833	NXJQFMUXKXJYRD-IRXDYDNUSA-N	400.479	-0.302	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)c2ccc(S(C)(=O)=O)nc2)C1=O	803330545	MEEKQMDSHZCOTP-UHFFFAOYSA-N	409.376	-0.812	30	20	HBED	
C#CCN=c1nc(N2CCC[C@@H](OCCO)C2)[nH]c(N2CCC[C@@H](OCCO)C2)n1	804461641	ODFHNJPQCOIXGB-IAGOWNOFSA-N	420.514	-0.706	30	20	HBED	
COCCn1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)nn1	1629485829	QOAIQQCQNQVLGF-UHFFFAOYSA-N	404.452	-0.057	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCO[C@@H](C#N)C2)n1C[C@@H]1CCCN1CCCO	1741679054	NWUIMUSMOYVZFJ-HOTGVXAUSA-N	405.503	-0.008	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@@]2(CN(C(=O)CN3CC(=O)NC3=O)CCO2)C1	1781389979	BIFVYMKPDTVPES-SCLBCKFNSA-N	409.443	-0.831	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@@]2(CN(C(=O)c3nccnc3C(N)=O)CCO2)C1	1781394521	AJAHBEFVMBQDOG-DJJJIMSYSA-N	418.454	-0.180	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cnc(O)nc3O)C[C@@H]21	1784482055	CVVQJCOVQBTJHE-JURCDPSOSA-N	404.423	-0.481	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H]3CCC(=O)N3)[C@H]2C1	1786673031	DAKOFGSADPFBRP-JONQDZQNSA-N	405.499	-0.473	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@H]3NC(=O)NC3=O)C[C@@H]21	1789953778	IAYNTPBTLPKZJG-LXFSFDBISA-N	423.470	-0.635	30	20	HBED	
O=C(CN1CCOC1=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1793163488	GWDADFLHQMDSBV-SPKLFNCASA-N	407.471	-0.500	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)[C@H]2CCCS2(=O)=O)[C@@H]1c1cccnc1	1812499096	XAZMKQFBEOLKPH-RKVPGOIHSA-N	419.459	-0.247	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)CS(C)(=O)=O)CCO2	1831462996	BHGPHIFGTIRKOR-QFBILLFUSA-N	414.524	-0.073	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C[C@@H]1NC(=O)NC1=O)CCO2	1832697688	RWVRNSCDTCAVEO-YWZLYKJASA-N	420.466	-0.766	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)CC#N)CC2)CC1	1834396171	OKXMTLKMTVHTSY-AWEZNQCLSA-N	413.544	-0.201	30	20	HBED	
C[C@@H](C(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1)n1cnnn1	1838774271	WQDJVWKIOLVDQH-ZDUSSCGKSA-N	404.427	-0.679	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)/C=C/c1cccc(O)c1)CCO2	1839926193	GQAHQLQJOWPOQV-FNEOHHHZSA-N	414.414	-0.050	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)NC(=O)NCC)C2)C1	1840168487	LDBIVDYROFXSGJ-UZLBHIALSA-N	408.499	-0.046	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840814235	WCTROVBSNMJSSH-KUHUBIRLSA-N	424.454	-0.799	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)[C@H](O)NC(=O)OC(C)(C)C)C2	1841055627	JGBUHCTUBXDUEB-PTZVLDCSSA-N	422.482	-0.109	30	20	HBED	
CS(=O)(=O)N1CCCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1	45336065	HDVYEZIVUXELTN-UHFFFAOYSA-N	414.509	-0.014	30	20	HBED	
N#Cc1ccc(N2CCC[C@H](N3CCN([C@H]4CS(=O)(=O)C[C@H]4O)CC3)C2=O)cc1	492970086	ABQSHLQICZRQAI-GBESFXJTSA-N	418.519	-0.171	30	20	HBED	
CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)CNS(=O)(=O)c1cccc(C#N)c1	589371449	ORXJRGXCWGPQLT-QGZVFWFLSA-N	421.523	-0.105	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2ccc(OCC(N)=O)c(OC)c2)CC1	729256992	PUNQJYQZEJUZHH-UHFFFAOYSA-N	402.451	-0.543	30	20	HBED	
C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)Cn2[nH]cc3c(=O)ncnc2-3)c1	731982305	MEJPRQQECFBBSX-UHFFFAOYSA-N	420.429	-0.056	30	20	HBED	
CS(=O)(=O)N1CC[C@@H](CNC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1	753296729	BUBDXXHQTIGVJF-LBPRGKRZSA-N	414.509	-0.487	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccc3c(c2)CCO3)c1=O	758077145	RVCQXRDUVIPHJI-UHFFFAOYSA-N	421.478	-0.160	30	20	HBED	
COc1cc2c(cc1C=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)O[C@@H](C)C2	771898299	WLRKFSDLFZDEQM-JTQLQIEISA-N	408.436	-0.272	30	20	HBED	
CC(C)C[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCCNS(C)(=O)=O	900997872	HBBQORIPCNAOCE-CYBMUJFWSA-N	416.525	-0.195	30	20	HBED	
Cn1cc(-c2nc([C@H]3COCCN3S(=O)(=O)N3CCO[C@H](C#N)C3)no2)cn1	1321234054	ROAZLGRFKIJBDZ-CHWSQXEVSA-N	409.428	-0.687	30	20	HBED	
N#C[C@H](C(=O)COc1ccc2c(c1)CCC(=O)N2)C(=O)N1CCS(=O)(=O)CC1	1356017009	LKSLOUJIKBFHPE-CQSZACIVSA-N	405.432	-0.084	30	20	HBED	
CN1CCN([C@H](CNC(=O)Cn2cc(C#N)c(O)nc2=O)c2cccs2)CC1	1464892617	ULEVAIKFPUFBJF-CQSZACIVSA-N	402.480	-0.013	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)[C@@H](O)N3CCOCC3)CCO2)C1	1778971026	HQJNQAMOUQWZKB-YRNRMSPPSA-N	411.499	-0.960	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(CCN(C(=O)c3cc(=O)nc4cccnn34)C2)C1	1780062735	PIPGVDXXOGHNKX-KPZWWZAWSA-N	403.464	-0.149	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CCO[C@]2(CCN(C(=O)[C@@H]3C[C@H](O)CN3)C2)C1	1781042643	AKEXYSJJYGWTQZ-ICGSTVKQSA-N	410.471	-0.932	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cnsn3)[C@H]2C1	1785658778	AXWJKZULZLLPDX-BVZLNYOGSA-N	405.480	-0.010	30	20	HBED	
CC#C[C@@H](CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](N)CN)c1ccc(O)cc1	1796343258	IPPCRYYYYSFJQH-DNMVWIPKSA-N	414.506	-0.235	30	20	HBED	
CN[C@H](CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc(C#N)cc1)C(=O)O	1798920420	ZEDXSJZRSWTVBT-KYHPRHEASA-N	400.435	-0.176	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1nc(C)c(C)[nH]c1=O)CCO2	1833390837	HDTQDARYUJGXNF-HXUWFJFHSA-N	402.451	-0.130	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)Cn3nccn3)CC2)CC1	1833466436	DVNHLFJPFZFREB-INIZCTEOSA-N	402.499	-0.112	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)Cc1ccc(F)cc1)CCO2	1835051922	ILPGTITUVQMEJQ-FQEVSTJZSA-N	404.394	-0.087	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)[C@H](O)C=C)C2)C1	1837698272	BEJDEXSBYOCEFL-WHSLLNHNSA-N	423.510	-0.293	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@H]4CNC(=O)C4)C3)C2)c1	1838740440	LFJASESDPXKEIN-AUUYWEPGSA-N	401.423	-0.908	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCn3cncn3)C2)C1	1839228486	FPBOKLSKOVHZGA-APWZRJJASA-N	422.486	-0.075	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)n3ccnn3)CCO2)C1	1839708297	HSIYFODUUXQDBL-TWOQFEAHSA-N	421.498	-0.131	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(CN(C(=O)CCC(N)=O)CCO2)C1	1839864709	KUYZVTWNBUYSOF-LJQANCHMSA-N	411.455	-0.782	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3ccc(O)cn3)CCO2)C1	1840494686	NEBWHXBNQLVSOS-IERDGZPVSA-N	417.462	-0.176	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](COC(C)=O)OC(C)=O)C2)C1	1840842728	YAEARWSRBFSPNT-PXNSSMCTSA-N	424.450	-0.649	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)N1CC2(CCCN2C(=O)C(C)(C)NCCC#N)C1	1842920510	UHRXVDIIZGWUAP-MRXNPFEDSA-N	422.482	-0.034	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC12CN(C(=O)Cc1cn3c(nc1=O)SCC3)C2	1846196346	NJAVJKIAASJDEM-UHFFFAOYSA-N	402.432	-0.817	30	20	HBED	
COC(=O)[C@H](NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1)c1ccn(C)n1	470755785	MVMUHSMYQVOCJT-IAQYHMDHSA-N	405.436	-0.011	30	20	HBED	
CN(C)C(=O)Cn1cnc(NC(=O)C(=O)N2CCN(Cc3ccccc3)[C@@H](C#N)C2)n1	541145136	HAWGFPLIUAFOKH-INIZCTEOSA-N	424.465	-0.459	30	20	HBED	
CCn1nccc1C=c1sc(=C(C#N)C(=O)NC(C)C)n(CC(=O)N(C)C)c1=O	611078604	QSMHYOZHQPTSOT-UHFFFAOYSA-N	416.507	-0.758	30	20	HBED	
CN1C(=O)C(=O)N(CC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)C1=O	733096716	NODJZIREXANHBI-UYRXBGFRSA-N	421.435	-0.142	30	20	HBED	
CC(C)[C@H](CNC(=O)C(=O)NCCNc1ncccc1C#N)N1CCN(C)CC1	786626768	JZZZCOQZAKCSOR-KRWDZBQOSA-N	401.515	-0.130	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(C(=O)OC)c(OC)c2)CC1	798435570	UOBJECVSLDPBOU-UHFFFAOYSA-N	409.464	-0.463	30	20	HBED	
CCc1nnc(N2CCO[C@H](C#N)C2)n1CCS(=O)(=O)N1CCSCC1	1306215662	NMNDNNSHSZOERL-CYBMUJFWSA-N	400.530	-0.052	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CC[C@@]2(C1)CN(C(=O)Cn1ccnn1)CCO2	1779105758	URXFDADAYQJNSF-HLNVMSFQSA-N	406.443	-0.363	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CCO[C@]3(CCN(C(=O)CNC(N)=O)C3)C2)c1	1785629687	QWQRQBDCUUPAOS-IBGZPJMESA-N	401.423	-0.321	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(CO)on3)[C@H]2C1	1789375974	DGSZGBYWTYFLJN-IBKBTCHNSA-N	418.450	-0.381	30	20	HBED	
C[C@@H](Oc1ccccn1)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21	1791627209	PHHYOGHWTHGVIE-UGUYLWEFSA-N	401.419	-0.083	30	20	HBED	
CC(C)[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](O)N1CCOCC1	1797801648	FSWMTCWJRPYWKT-SFUJAXRZSA-N	401.529	-0.819	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CSc3nc[nH]n3)C2)C1	1831402702	PJQBIXBRYKTIOI-KBXCAEBGSA-N	423.495	-0.609	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)CC(N)=O)C2)C1	1831483734	NTIXJOFSWSDABW-SIIHOXLZSA-N	401.529	-0.091	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3cncnc3)CCO2)C1	1833115287	ZEBLYRRWZQAPQU-UZLBHIALSA-N	402.451	-0.486	30	20	HBED	
Cn1nccc1C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1834233055	OSTZEUOYCNJXKB-HXUWFJFHSA-N	418.498	-0.228	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@@]2(CN(C(=O)C#Cc3ccccc3)CCO2)C1)n1cnnn1	1835101521	FJFNXVXLUKKHPS-LAUBAEHRSA-N	424.461	-0.258	30	20	HBED	
C[C@H](CN)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1835527901	PZMDIPUKHFRAPG-DYESRHJHSA-N	407.511	-0.264	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(=O)ccn3C)CCO2)C1	1838529049	IWLIKYBFWPCMLI-HRAATJIYSA-N	417.462	-0.506	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)C3CN(C)C3)C2)C1	1839175779	FQZLJONQUGDCNQ-HXUWFJFHSA-N	409.483	-0.486	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3c(Br)cnn3C)C2)C1	1839808110	LOMZISFCJBOBGD-MRXNPFEDSA-N	411.256	-0.114	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](O)N3CCOCC3)C2)C1	1840293580	KEHLBZRTULOKHH-CTNGQTDRSA-N	423.510	-0.713	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)Nc2ccc(C(=O)NCC(=O)OC)cc2)C1=O	440244667	SFGQUMVCIINRHN-OAHLLOKOSA-N	416.434	-0.227	30	20	HBED	
CCS(=O)(=O)N(C)CCCNC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	479858417	RWBUFPPHFUCOBE-UHFFFAOYSA-N	416.525	-0.033	30	20	HBED	
Cn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccc(F)cc2)c1=O	480218505	VPMYLOKYSIKKAM-UHFFFAOYSA-N	416.478	-0.463	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3cc(C(N)=O)no3)CC2)cc1	506349530	CKYLEDIRONFVAX-UHFFFAOYSA-N	418.435	-0.139	30	20	HBED	
C[C@@H](CNC(=O)C(=O)N1CCN(c2ncccc2C#N)CC1)CN1CCOCC1	552537608	JUARWXINHSPITQ-INIZCTEOSA-N	400.483	-0.314	30	20	HBED	
CNC(=O)Cn1nc(NC(=O)C(=O)N(C)CCOCc2ccc(C#N)cc2)cc1C	561825441	VRYSNGZHFKETPK-UHFFFAOYSA-N	412.450	0.423	30	20	HBED	
COC(=O)[C@@H]1CN(C(=O)C(=O)NCCCc2[nH]nc(N)c2C#N)c2ccccc2O1	604130717	ABVBUOWRAFTXKM-HNNXBMFYSA-N	412.406	-0.120	30	20	HBED	
CN(C(=O)C(C#N)=c1sc(=Cc2ccccn2)c(=O)n1CC(N)=O)c1ccccc1	609570954	ZBUNCMLHQYNYFO-UHFFFAOYSA-N	419.466	-0.044	30	20	HBED	
O=C1CC[C@@]2(C(=O)NCC#CCNC(=O)[C@]34CCC(=O)N3CCS4)SCCN12	681341401	YZVBKVDTDSGNDF-HDICACEKSA-N	422.532	-0.647	30	20	HBED	
Cn1cc(N2CC[C@H](OC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)C2=O)cn1	732312047	XZNYIPKOUODOSX-HNNXBMFYSA-N	403.420	-0.081	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@H](C)NC(=O)c2n[nH]c3ccccc23)CC1	733364253	DCFDCSCWLKYGNV-HNNXBMFYSA-N	410.478	-0.035	30	20	HBED	
N#CCc1ccccc1CC(=O)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	777403502	FVADMPDRQQJLPW-SFHVURJKSA-N	418.519	-0.257	30	20	HBED	
N#Cc1cn(CCC(=O)NCCn2cc(Br)ccc2=O)c(=O)nc1O	1569747054	ZLANRCBMQBAVII-UHFFFAOYSA-N	408.212	-0.049	30	20	HBED	
COCCN1C[C@H](Cn2c(-c3cnccn3)nnc2N2CCO[C@H](C#N)C2)CC1=O	1749862642	JEMWHJSLXFEQFW-HUUCEWRRSA-N	412.454	-0.041	30	20	HBED	
Cn1cc(-c2nnc(N3CCN(C4CC4)[C@@H](C#N)C3)n2CCNS(C)(=O)=O)cn1	1769006731	BJFAKGIKHIQQRP-HNNXBMFYSA-N	419.515	-0.596	30	20	HBED	
N#Cc1cccc(C(=O)N2CC[C@@]3(CN(C(=O)CN(CCO)CCO)CCO3)C2)c1	1780600687	RTLIVOJOSCXXIX-OAQYLSRUSA-N	416.478	-0.712	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC[C@]4(CN(C(=O)C5=NNC(=O)C5)CCO4)C3)c2c1	1782195382	RZVJHUXLXYQLCE-HXUWFJFHSA-N	421.417	-0.246	30	20	HBED	
COc1ccc(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)[C@@H](N)CN)C[C@@H]32)c(C#N)c1	1789842003	OUKNDEUCIWLNMW-QZHFEQFPSA-N	415.494	-0.625	30	20	HBED	
CN[C@@H](CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1ccc(C#N)cc1)C(=O)O	1792557608	MKTHPWJDOKWGLI-CLWJZODNSA-N	414.462	-0.247	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)OC)C2)C1	1831414085	PSQSLPNIMQAHBM-IBGZPJMESA-N	413.471	-0.218	30	20	HBED	
CC(C)(C#N)C(=O)N1CCC(N2CCC(NC(=O)[C@H](O)N3CCOCC3)CC2)CC1	1835759471	NOMTYWXLCQADNI-IBGZPJMESA-N	421.542	-0.242	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C[C@H](NC)C(=O)O)CCO2	1835765939	HXZKVHVXPBJSMQ-OXJNMPFZSA-N	409.483	-0.301	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc3n(n1)CCCC3)CCO2	1836981332	STOBUZQIRGOVPF-FQEVSTJZSA-N	416.434	-0.623	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc4n(n3)CCC4)CCO2)C1	1837088797	PPBLULKLLBXOCY-HRAATJIYSA-N	416.478	-0.062	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccnn3)C2)C1	1837396610	HAKJCIPQAHDUNU-BEFAXECRSA-N	407.471	-0.692	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)n3ccnn3)C2)C1	1837403946	WQUDOTSXGOGMQL-GQIGUUNPSA-N	421.498	-0.131	30	20	HBED	
NC(=O)CCC(=O)N1CCOC[C@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1	1837493570	LABZUQTZBAYISB-OAQYLSRUSA-N	421.494	-0.593	30	20	HBED	
N=C(N)SCC(=O)N1CCOC[C@@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837562041	BJUDOHYQURSOBZ-BNCIXXGISA-N	423.495	-0.218	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cnc(Cl)s1)CCO2	1838161636	UCQWJZSGOLMAGW-INIZCTEOSA-N	413.839	-0.046	30	20	HBED	
Cc1nn(C)c(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1F	1840041100	QLZROHXFAAXEDC-SFHVURJKSA-N	408.386	-0.974	30	20	HBED	
O=Cc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)s1	1840041806	IXCUFBOZLVUADB-SFHVURJKSA-N	406.416	-0.281	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)CCc4nc(N)n[nH]4)C3)C2)CCC1	1840813910	DPCZEPCPUVUFCQ-LJQANCHMSA-N	417.470	-0.530	30	20	HBED	
O=C(c1cc(=O)n2[nH]nnc2n1)N1CC2(CCCN2C(=O)/C=N/N2CCCCC2)C1	1844258915	JAEYYFLKIYPBBV-VXLYETTFSA-N	413.442	-0.899	30	20	HBED	
COC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(CCCN2C(=O)C#CC(=O)O)C1	1846195343	FJYZWVLBBTZRQQ-ZDUSSCGKSA-N	409.439	-0.183	30	20	HBED	
CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	508963322	HZNZGXGIUWHNBB-UHFFFAOYSA-N	423.477	-0.104	30	20	HBED	
CCS(=O)(=O)NCCNC(=O)C(=O)Nc1ccn(-c2cccc(F)c2C#N)n1	512751426	YUBHRUCKMIZMQC-UHFFFAOYSA-N	408.415	-0.123	30	20	HBED	
Cn1c(=O)c2c(ncn2CCN2C[C@H](C#N)[C@@]3(C2)C(=O)Nc2ccccc23)n(C)c1=O	513672139	OMRODGTYDWSSNV-YEJXKQKISA-N	419.445	-0.221	30	20	HBED	
CC(C)CNC(=O)C(C#N)=c1sc(=Cc2ccnn2C(C)C)c(=O)n1CC(N)=O	526037958	HIIDNRJJRKSXAH-UHFFFAOYSA-N	416.507	-0.552	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCc2cccnc2N2CCN(C)CC2)C1=O	557104000	GVJRSCWKTQFFKN-QGZVFWFLSA-N	414.510	-0.305	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCc3nc(C)ncc3C2)CC1	571386468	ZYFFPMPWJSMJPX-MRXNPFEDSA-N	400.483	-0.795	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)N[C@H]2CCCN(Cc3ccccn3)C2=O)C1=O	573717167	VTJILIMELYODDB-DLBZAZTESA-N	413.478	-0.066	30	20	HBED	
CS(=O)(=O)N1CCC[C@@H]1CNC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	582331699	BBLAPQNQRXLQBJ-CYBMUJFWSA-N	400.482	-0.623	30	20	HBED	
COCCNC(=O)C1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	603446975	BMGYDPPMKUSEDL-UHFFFAOYSA-N	408.480	-0.162	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N(CCOC)[C@@H]2CCS(=O)(=O)C2)cc1	729254607	IXGIKXCPTOREAB-OAHLLOKOSA-N	414.505	-0.126	30	20	HBED	
C#CCC[C@H](O)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	798486442	RNYUQEDTOBJOGB-AWEZNQCLSA-N	402.494	-0.240	30	20	HBED	
C#CCN1CCC[C@H]1C(=O)NCC1(O)CCN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)CC1	1074653705	VYUVNINWNYFIBD-SGYMCOKNSA-N	401.507	-0.023	30	20	HBED	
C=CCC1(S(=O)(=O)NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1	1117680083	QEMMMBTYJCHTFD-LLVKDONJSA-N	403.482	-0.293	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@H]2CCCN2CCCO)CCO1	1620355608	LDEQUWWSIOWUHC-ARFHVFGLSA-N	403.487	-0.195	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CC[C@]2(CN(C(=O)/C=N/O[C@H]3CCCCO3)CCO2)C1	1783176485	WIHMVHBXXWUAEW-GTUJHEALSA-N	410.471	-0.130	30	20	HBED	
C[C@@H](C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21)n1cccc1C=O	1786994994	PXLUJDXJEBYPBG-OTRWWLKZSA-N	401.419	-0.071	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1792485695	PKYHTVOKZZZJFF-CHQRJUHXSA-N	417.510	-0.284	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2)c1cccc(=O)n1O	1794359329	JZIFUJMULQSHJD-ZFGVFASFSA-N	417.466	-0.240	30	20	HBED	
CCNC(=S)NCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830061431	CPVRQIIROGOTGJ-GOSISDBHSA-N	411.528	-0.523	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCc3cnccn3)C2)C1	1831402756	QPKXKQQHPYBJRT-UTKZUKDTSA-N	416.478	-0.096	30	20	HBED	
C#CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)[C@@H]3CNC(=O)C3)CC2)CC1	1833468613	CYWFOWHIHPMRKY-CVEARBPZSA-N	404.511	-0.268	30	20	HBED	
CC(=O)c1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C4(C#N)CC4)C3)C2)n[nH]1	1833821926	WTCBDSDOJIWICX-IBGZPJMESA-N	401.423	-0.014	30	20	HBED	
CN[C@@H](CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1)C(=O)O	1835762168	GULSILCFKSVLOR-KXBFYZLASA-N	419.438	-0.981	30	20	HBED	
CN[C@H](CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2)C(=O)O	1838734622	GRLKZGNBVURLLD-DNVCBOLYSA-N	419.438	-0.981	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc3ccoc3cn1)CCO2	1839487016	NTNAWPLDAXRJFW-HXUWFJFHSA-N	413.386	-0.014	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCSCC3)C2)C1	1840156076	HWEGOQOUHTZBLA-RHSMWYFYSA-N	403.570	-0.190	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)n3cncn3)CCO2)C1	1840416045	XWQCFPSLWPLZDO-FCEWJHQRSA-N	405.455	-0.666	30	20	HBED	
C=CCNc1ncc(C(=O)NC2CCN(S(=O)(=O)N3CCOCC3)CC2)s1	433218039	DRLNQXVQLYOPPJ-UHFFFAOYSA-N	415.541	0.512	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)CCN1C(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	465184446	BYDWQBCZJKEKIQ-ZVEIASASSA-N	424.461	-0.062	30	20	HBED	
C[C@@H](NC(=O)C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1)[C@H]1CN(C)CCO1	589138890	JJCSMIBCOBHOCK-CZUORRHYSA-N	416.482	-0.092	30	20	HBED	
C[C@@]1(C2CCN(C(=O)CNS(=O)(=O)c3ccc(C#N)cc3)CC2)NC(=O)NC1=O	589437735	DCLMSGCLZHHAKL-SFHVURJKSA-N	419.463	-0.327	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cnn(C(C)(C)C)c2)c1=O	758050102	CBVBKFOMSJGRSS-UHFFFAOYSA-N	413.503	-0.240	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)Nc2ccc(N3CCOCC3)cc2)CC1	761029278	MYIDIYNRRVXDIJ-UHFFFAOYSA-N	421.523	-0.453	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1	777286255	FWTXAZRDIFYSHB-PXLXIMEGSA-N	421.479	-0.144	30	20	HBED	
C#Cc1cccc(NC(=O)CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1	804361327	OKAFIOAKICJJAK-AEVYOOLXSA-N	424.417	-0.530	30	20	HBED	
C[C@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC(C(N)=O)CC1	913243673	ZYOSHKZDRLZQCO-LBPRGKRZSA-N	422.463	-0.508	30	20	HBED	
CNS(=O)(=O)N1CCC(C(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)CC1	1321889660	QQBLFKWHCGLYRE-UHFFFAOYSA-N	409.516	-0.575	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)[C@H](O)N3CCOCC3)CCO2)C1	1778971024	HQJNQAMOUQWZKB-TWOQFEAHSA-N	411.499	-0.960	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1779318184	QSAHJMCPYYAASK-JXFKEZNVSA-N	423.514	-0.751	30	20	HBED	
CS(=O)(=O)CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21	1786647507	JKPPFMYKOQRXTP-QDFBDRSKSA-N	414.528	-0.518	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)NC(=O)NCC)[C@H]2C1	1788563247	ZSFRSRZDEPGPDI-QEOTZNIISA-N	408.499	-0.288	30	20	HBED	
O=C1C[C@@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)/C=N/N4CCCCC4)C[C@@H]32)CCN1	1791343774	HHFYLLCMEICZTA-JUOPUIBFSA-N	419.526	-0.036	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CN1CCN(C(C)=O)CC1)C2	1793572783	OLLMGVQFNLZULE-KANFNMMFSA-N	404.511	-0.173	30	20	HBED	
O=C(CN1CCCC1=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1795450462	JWZKEDVUJRQHFG-KTBCIGELSA-N	422.482	-0.273	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1O)C2	1800452772	ZOHHNCKLGFLHMW-ORDFZIBCSA-N	421.494	-0.173	30	20	HBED	
CC(C)(C)OC(=O)CC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1831994958	QMOYCYMJZHENHK-LJQANCHMSA-N	410.423	-0.737	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)CC(F)(F)C(=O)O)CC2)CC1	1835073027	QECSCWNNCVOCIB-UHFFFAOYSA-N	415.393	-0.244	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)CS(C)(=O)=O)CCO2)C1	1835256513	ICLCPXRXUUZOOB-KBXCAEBGSA-N	418.512	-0.940	30	20	HBED	
CN1CCN(CCC(=O)N2CCOC[C@@]3(C2)CN(C(=O)CCC#N)CCO3)CC1	1835354653	SXHDZYCXELXUTL-HXUWFJFHSA-N	407.515	-0.616	30	20	HBED	
O=C(C#CC1CC1)N1CCC(OC2CCN(C(=O)CN3C(=O)CNC3=O)CC2)CC1	1836823044	LAVMITDZNWIMMF-UHFFFAOYSA-N	416.478	-0.050	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CCOC[C@@]2(C1)CN(C(=O)c1ncon1)CCO2	1838317142	WWFUXCAPMWLUSX-HXUWFJFHSA-N	418.450	-0.162	30	20	HBED	
Cc1ccc(CCC(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)nc1	1840040960	IFDLQGPFVIEBJO-OAQYLSRUSA-N	415.446	-0.133	30	20	HBED	
C[C@@H](Nc1nccs1)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041827	JWFMGTLNADRKDS-ACJLOTCBSA-N	422.463	-0.512	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc4cnccc4[nH]3)C2)C1	1840042122	BSNLEWDOOHUTDR-HXUWFJFHSA-N	412.402	-0.279	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(Cl)ncn3)C2)C1	1840042523	ZFDPRTFOSTXPRC-KRWDZBQOSA-N	408.798	-0.712	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2)n1cncn1	1840815802	HBDHSUBSDXVQER-DNVCBOLYSA-N	402.455	-0.011	30	20	HBED	
C=CCSCC(=O)N1CCCC12CN(C(=O)CN1CCS(=O)(=O)CC1)C2	1841883210	TVAOKXCFUFAGFN-UHFFFAOYSA-N	401.554	-0.161	30	20	HBED	
CN(C(=O)CN1CCN(S(=O)(=O)N2CCO[C@@H](C#N)C2)CC1)C1CCCCC1	410147650	BXJHZJKXNMWFHB-KRWDZBQOSA-N	413.544	-0.136	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(c4cnn(C)c4)C(=O)C3)CC2)o1	426815873	MTDKEGARNIEXJT-UHFFFAOYSA-N	412.454	-0.414	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN(C)[C@H]3CCN(S(C)(=O)=O)C3)CC2)o1	428797461	QGZSNVNPTBLOIU-AWEZNQCLSA-N	410.500	-0.531	30	20	HBED	
N#Cc1ccc(NC(=O)C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c(F)c1	433530893	SMCHYRQDJRVYRC-UHFFFAOYSA-N	417.397	-0.835	30	20	HBED	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCS(=O)(=O)C[C@@H]2C(=O)OC)c1	460492722	PZLVCBPTPVXOTP-CQSZACIVSA-N	416.477	-0.437	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC[C@H]1CS(N)(=O)=O	482170292	MIZXFGKDVYUVCJ-AAEUAGOBSA-N	400.482	-0.495	30	20	HBED	
COCCNS(=O)(=O)c1cc(NC(=O)NCCn2cnc(C#N)n2)ccc1OC	483806679	UKKNMDLKOLSROY-UHFFFAOYSA-N	423.455	-0.095	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2cccc3c2CCN(S(C)(=O)=O)C3)C1=O	512953479	BZUUHBPECRNHHS-UHFFFAOYSA-N	420.447	-0.080	30	20	HBED	
C[C@H](C(=O)N1CCOCC1)N1CCN(C(=O)C(=O)NCc2cccc(C#N)c2)CC1	573944768	KHZIHLHVYVCGDE-MRXNPFEDSA-N	413.478	-0.434	30	20	HBED	
COCCN1CC[C@@H](NC(=O)C(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)C1	582538397	ZUZQNUVPELRIHL-OAHLLOKOSA-N	403.487	-0.914	30	20	HBED	
CN(C)C(=O)CN1CCN(C(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)CC1	611365201	RVLGYCINSBFNDI-UHFFFAOYSA-N	424.465	-0.631	30	20	HBED	
Cn1cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(-c2cccnc2)n1	771893337	ZRQFAMKTJKTFDC-UHFFFAOYSA-N	403.424	-0.808	30	20	HBED	
CCOC(=O)CON=C(C(=O)NC[C@@H]1CCC[C@]12NC(=O)NC2=O)c1cc[nH]n1	772329890	LKEOPKWPKUATIZ-BTDLBPIBSA-N	406.399	-0.812	30	20	HBED	
CN(C)S(=O)(=O)CCCS(=O)(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N	774915262	ZXMUXXSPTOWBBB-CHWSQXEVSA-N	424.545	-0.054	30	20	HBED	
C=C[C@@](C)(CCOC)C(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	783562072	BEQOARJVBNSKLX-ZBFHGGJFSA-N	408.542	-0.124	30	20	HBED	
CN(CCCNC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21)S(C)(=O)=O	915088303	MTTZTANODZVHPH-UHFFFAOYSA-N	402.498	-0.487	30	20	HBED	
C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)Cn1ccc(=O)n(C)c1=O	1006389956	UNUSTXRBZGWHMF-SUJAAXHWSA-N	402.451	-0.614	30	20	HBED	
CN(C)C(=O)CCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1	1297975135	ZEPBYHFHGVLRQN-KGLIPLIRSA-N	410.500	-0.223	30	20	HBED	
COCCCS(=O)(=O)N1CCN(C(=O)CCN/C(O)=C2\N=CC=CC2=O)CC1	1319304395	XYCUNCWQYAXSCT-WUKNDPDISA-N	414.484	-0.587	30	20	HBED	
N#CCN1CCC[C@@H](CNC(=O)COCC(=O)NC[C@H]2CCCN(CC#N)C2)C1	1320060050	QKMLCBNQBWWQKP-HDICACEKSA-N	404.515	-0.293	30	20	HBED	
COCCN(C)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@](F)(C#N)C1	1619877168	WZBHQQKSNUAGKR-BBRMVZONSA-N	417.511	-0.092	30	20	HBED	
COCCN(C)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](C#N)C1	1749774221	IVMJGCIRDRHDIT-ZIAGYGMSSA-N	415.520	-0.805	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779019266	DZVIXWNHSFWKDY-JLQXUIMWSA-N	405.499	-0.021	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CN1CCNC1=N)C2	1779333195	YGJUTIDHYWGXLN-GCKMJXCFSA-N	421.542	-0.087	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H]1CCNC(=O)C1)CCO2	1781272169	YBYRBZCHDDTAIZ-QRWLVFNGSA-N	407.467	-0.148	30	20	HBED	
C=CC[C@H](C)C(=O)N1CC[C@]2(CN(C(=O)CN3CCS(=O)(=O)CC3)CCO2)C1	1783106554	DKZJEOFZUMXZLQ-LPHOPBHVSA-N	413.540	-0.241	30	20	HBED	
Cc1nc[nH]c1CSCC(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783565748	YKGLGNHJFBGSCT-GOSISDBHSA-N	406.464	-0.131	30	20	HBED	
CCOC(=O)N1CCC(C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)CC1	1783568329	UHWPSVSTDWFXLN-FQEVSTJZSA-N	421.450	-0.227	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(CCN(C(=O)C[C@@](C)(O)CC(=O)O)C2)C1	1783925422	WQWULNCXTPBZIC-UXHICEINSA-N	424.498	-0.286	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1cnccn1)C2	1795597726	XVNNBEMXQMBBHN-JLVBRIDZSA-N	400.483	-0.109	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1nccn1)C2	1797815954	YTJOEMGBLXNVQV-LTXCGHHASA-N	406.443	-0.603	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C/N=C/c1ccco1	1797838188	YAGWEAKVEZJPBG-UFUBBJLSSA-N	419.482	-0.004	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCn1cncn1	1801261387	KYIJCOXICRVVHB-SCAQPMJSSA-N	403.487	-0.460	30	20	HBED	
N#CCC(=O)NC[C@@H]1CCN(C(=O)CN2CCS(=O)(=O)CC2)[C@H]1c1cccnc1	1806279666	CMTZHKGYDHMAFH-LPHOPBHVSA-N	419.507	-0.269	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)c3ncn(C)n3)C2)C1	1831406403	MDBQUCDHEIMGHD-LJQANCHMSA-N	407.471	-0.132	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)CC(N)=O)CCO2	1831599111	XZKUTIZCDFGNOK-OXJNMPFZSA-N	411.499	-0.063	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)[C@@H]3CNC(=O)C3)CC2)CC1	1833468617	CYWFOWHIHPMRKY-HOTGVXAUSA-N	404.511	-0.268	30	20	HBED	
N#CCCC(=O)N1CCC(N2CCC(NC(=O)CNCP(=O)(O)O)CC2)CC1	1834666365	OOFZHLOCFQQEQM-UHFFFAOYSA-N	415.431	-0.413	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)CCc4ccc(O)nn4)C3)C2)CC1	1835346887	YRTDXPLWNQRJSP-HXUWFJFHSA-N	415.450	-0.125	30	20	HBED	
CN1CCN(CCC(=O)N2CCO[C@]3(COCCN(C(=O)C(C)(C)C#N)C3)C2)CC1	1835400319	QGXXJCSJPMFTCR-OAQYLSRUSA-N	421.542	-0.370	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3cncn3)CCO2)C1	1836137490	NBFULKXTXGEVEN-IBGZPJMESA-N	421.454	-0.756	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)/C=C\C(=O)NC3CC3)CCO2)C1	1837247808	FAWMTFOKLUOAHU-KTORJYKWSA-N	421.494	-0.131	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cncn3)C2)C1	1837397869	XGFYGQYFXFQLMV-BEFAXECRSA-N	407.471	-0.692	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C(O)O)C3)C2)c1Cl	1838594897	BNKAGPPCMAFXBR-GOSISDBHSA-N	409.826	-0.408	30	20	HBED	
CC(C)CNC(=O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840813787	WBICLVWZHCNWQI-FQEVSTJZSA-N	406.483	-0.091	30	20	HBED	
CNS(=O)(=O)C[C@H]1CCCN1C(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1	482859852	OOBATGOKGJEYHE-TZMCWYRMSA-N	414.509	-0.235	30	20	HBED	
CS(=O)(=O)N[C@H]1CCN(C(=O)C(=O)Nc2ccn(-c3cccc(F)c3C#N)n2)C1	513118907	QTKOCOOGPWKQMZ-NSHDSACASA-N	420.426	-0.028	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(F)c(C)c2)c(=O)n1CC(N)=O	517924330	XQDLWDNBKLXKAD-UHFFFAOYSA-N	418.450	-0.892	30	20	HBED	
CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)c1ccc(C)c(S(=O)(=O)NCC#N)c1	521372501	TXLHXRSSITTZGO-CQSZACIVSA-N	421.479	-0.736	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@]2(O)CCN(C)C2)cc1	547267541	CTWFRZKYCCGHFF-GOSISDBHSA-N	410.496	-0.386	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)Nc2cnn(CC(=O)NC3CC3)c2)c1	565978519	RKADIDHBOMELPE-UHFFFAOYSA-N	402.436	-0.050	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccccc2)c(=O)n1CCS(C)(=O)=O	729675278	YWLWPJDMCOUBDU-UHFFFAOYSA-N	419.528	-0.016	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)NCCN/C(O)=C2/N=CC=CC2=O)c1	731863127	RICHHKHUHPSZHY-VLGSPTGOSA-N	402.432	-0.146	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NC(=O)CCN2C(=O)[C@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)c1	744013712	HJGOCEFPPUDMAZ-VDERGJSUSA-N	403.416	-0.084	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cnn(CC(=O)NC3CCCCC3)c2)CC1	746596907	IKFTZHWMFJPKDF-UHFFFAOYSA-N	414.510	-0.161	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@H](C)C(=O)NCCOc2cccc(C)c2)CC1	761025544	UWLIHVTZCJXCNO-QGZVFWFLSA-N	408.524	-0.036	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1CCS(C)(=O)=O	763459267	ZXLWJGVZXCDSFN-UHFFFAOYSA-N	422.532	-0.679	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nc(C)n(C)c2C(=O)NCCO)cc1	763733246	XJFYSRDOHYPKOY-UHFFFAOYSA-N	419.463	-0.386	30	20	HBED	
C#C[C@H](C)NC(=O)C(=O)Nc1cc(S(=O)(=O)N2CCN(C)CC2)ccc1OC	784848225	FICRADGTYXDICK-ZDUSSCGKSA-N	408.480	-0.292	30	20	HBED	
C#CCCS(=O)(=O)NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	810786633	QOMQVUZKZIHCKO-UHFFFAOYSA-N	416.477	-0.201	30	20	HBED	
Cc1cc(C(=O)NS(=O)(=O)c2cncc(C#N)c2)nc2c1c(=O)n(C)c(=O)n2C	813980817	IOMGDCHQGZHXFX-UHFFFAOYSA-N	414.403	-0.674	30	20	HBED	
Cn1c(=O)[nH]c(N2CCN([C@@H](C(N)=O)c3ccc(Cl)cc3)CC2)c(C#N)c1=O	1162960297	RXVHKVGDCFXUBM-CQSZACIVSA-N	402.842	-0.053	30	20	HBED	
C[C@H](ON=C(N)c1ccc(N2CCC(O)CC2)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1	1318933617	OTOOKDLDXHYZHT-ZFWWWQNUSA-N	424.523	-0.024	30	20	HBED	
CNS(=O)(=O)c1ccc(N2CCN(c3[nH]c(=O)n(C)c(=O)c3C#N)CC2)cc1	1472866007	NMYUOOVBTQOIMD-UHFFFAOYSA-N	404.452	-0.820	30	20	HBED	
CC(=O)N1CCN(CC(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)CCC#N)C3)CC1	1778908073	NUIOJFVCHKCKCJ-WIYYLYMNSA-N	419.526	-0.032	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)[C@H]3CCCS3(=O)=O)CCO2)C1	1778974417	QGSRLBYONLDLMZ-VCBZYWHSSA-N	414.524	-0.033	30	20	HBED	
COc1nn(C)cc1C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782011196	SIWQJRCFLCRPON-AUUYWEPGSA-N	404.423	-0.356	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](C)n3ccnn3)C2)C1	1782753464	MXRPSWCNIRTRSA-WIXIHDJSSA-N	402.455	-0.473	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnncc1C(=O)O)C2	1797712029	NXNQKYUCMLZNHX-VZAMPYOESA-N	418.450	-0.049	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nccnc1C(N)=O)C2	1799392671	GLNBFMCIZWXBKG-YIYPIFLZSA-N	418.454	-0.420	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCn1ccnn1	1801395072	PKWGXKBAJYXVPL-JLVBRIDZSA-N	405.455	-0.233	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCCC2(CCN(C(=O)C[C@@H]3NC(=O)NC3=O)CC2)C1	1806001514	FQUIUTLZNJPZAP-GJZGRUSLSA-N	404.467	-0.146	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)Nc1cc([C@H]2CCCCN2C(=O)C#CC(=O)O)[nH]n1	1819612908	HRZWVMMMTCKBHX-ZIAGYGMSSA-N	405.411	-0.359	30	20	HBED	
CCNC(=S)NCC(=O)Nc1cc([C@@H]2CCCCN2C(=O)C#CC(=O)O)[nH]n1	1821645481	NSOBAMGJGMAPGG-LBPRGKRZSA-N	406.468	-0.026	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3C)C2)C1	1831398986	NHGQBLVQKPUMKC-GUXCAODWSA-N	407.467	-0.898	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=C/c3cnc[nH]3)C2)C1	1831401731	DOSMAANOYCYQKR-CGJGEUGISA-N	402.451	-0.082	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CCN3C(=O)C=CC3=O)CCO2)C1	1832025283	VLXSEQNOQIGQIK-ACJLOTCBSA-N	411.480	-0.924	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnc(C)nc3)CCO2)C1	1833808444	OWYAVYDWGUFNFD-QRWLVFNGSA-N	402.451	-0.107	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ncnn3C)CCO2)C1	1833844699	ZLKHIVXTTDTUIJ-RDTXWAMCSA-N	408.459	-0.314	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccnnc3)CCO2)C1	1834025342	QCJNYVNYSBEFOK-HXUWFJFHSA-N	416.482	-0.172	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccn3nccc3c1)CCO2	1837162245	WZJIFAQUJUCNFH-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cccn3)C2)C1	1837396529	FOBQNXSFORPSLX-OXJNMPFZSA-N	406.483	-0.087	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(CO)on3)CCO2)C1	1838801552	GRZJDTKNJTUMRX-JXFKEZNVSA-N	423.466	-0.190	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)C3=NNC(=O)C3)C2)C1)C(F)(F)F	1839893145	PJNMSRPEVROSGH-HNNXBMFYSA-N	404.345	-0.563	30	20	HBED	
N[C@H](CC(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)c1cccnc1	1840041698	CMGALFWGGOHFLP-UZLBHIALSA-N	416.434	-0.984	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)N2CCN([C@@H](C#N)c3ccccc3)CC2)n(C)c1=O	16149219	BKCQOLIWLRBLID-INIZCTEOSA-N	421.461	-0.157	30	20	HBED	
C[C@@H](C#N)CN(C)S(=O)(=O)N1CCN(c2cc(N3CCOCC3)ncn2)CC1	410121602	OBOARYAFYLRJFB-HNNXBMFYSA-N	409.516	-0.229	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(CCC(=O)N(C)CCC#N)CC2)C[C@@H](C)O1	537808327	JBWVVGOPGYVUPN-IYBDPMFKSA-N	401.533	-0.280	30	20	HBED	
COCCN1CCC[C@@H]1CNC(=O)C(=O)N1CCN(c2ncccc2C#N)CC1	561122674	URKDOUYHKARVPX-QGZVFWFLSA-N	400.483	-0.171	30	20	HBED	
C=CCNc1nnc(Sc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)s1	561332251	FJODHXAELFUMSU-QYVSTXNMSA-N	423.480	0.038	30	20	HBED	
N#Cc1ccc(S(=O)(=O)CCN2CCC(N3CCS(=O)(=O)CC3)CC2)nc1	583286416	OSMDVYSEODASRI-UHFFFAOYSA-N	412.537	-0.078	30	20	HBED	
CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCCN1C(=O)CNC1=O	733269828	BDZPTZGEZAUFSY-ZDUSSCGKSA-N	421.479	-0.048	30	20	HBED	
CN1CCN(C(=O)CCNC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1	733974731	ACNZJPZZJFTXDV-UHFFFAOYSA-N	407.496	-0.605	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCCN1CCCS1(=O)=O	773175215	WSZVHHYBXGYWAH-LBPRGKRZSA-N	401.466	-0.196	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)c(-c3nn[nH]n3)c2)CC1	799769101	WMYVZCYCIOZXTO-UHFFFAOYSA-N	423.886	-0.424	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)NCCCC(N)=O)cc1	918269661	GMWJRNIJGFLREY-RCCKNPSSSA-N	409.468	-0.180	30	20	HBED	
N#Cc1cc(F)ccc1CS(=O)(=O)NCCC(=O)N[C@H]1CCS(=O)(=O)C1	1462833235	NVAMYGHIEBACIV-AWEZNQCLSA-N	403.457	-0.190	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)CC(N)=O)[C@H]2C1	1784590958	FSVFEECUCIAXKM-UMTODZBQSA-N	406.483	-0.664	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CCC(=O)N3)C[C@@H]21	1788658350	PRCZJIMCOSZPQW-CZEHWQNNSA-N	422.482	-0.226	30	20	HBED	
N#Cc1ccc(F)c(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CNC(N)=O)C[C@@H]32)c1	1790228481	SQRZWJWAWIWCHO-NOLJZWGESA-N	403.414	-0.041	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCn3cncn3)[C@H]2C1	1791520257	QJQULXCXTANTEF-ULQDDVLXSA-N	417.514	-0.070	30	20	HBED	
N#Cc1ccccc1OCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)COCCO)C[C@@H]21	1792147485	WFHFEGKZOOOCRW-LNLFQRSKSA-N	417.462	-0.074	30	20	HBED	
C=C(C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@@H]1NC(=O)NC1=O)C(F)(F)F	1793944872	DVKBAAWNZYFACK-WYFGTUCQSA-N	404.345	-0.707	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1ccc2c(c1)OCO2	1795312417	BJBDGNWXPSAGGO-VTEUUUEMSA-N	400.387	-0.365	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)N1CCN(C)CC1)C2	1797714494	VGHCXTSVLLLVDH-UJWQCDCRSA-N	422.570	-0.215	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCC(=O)NC1)C2	1797739694	ADRSVZKAIUKZDU-DLKIBQJHSA-N	405.499	-0.426	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@H](CNC(=O)c2cnc(O)nc2O)[C@H]1c1cccnc1	1808282727	XFJDENGARXOPGD-BLLLJJGKSA-N	411.374	-0.310	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@H]1c1cc(NC(=O)CCN2C(=O)C=CC2=O)n[nH]1	1815474065	XSNHJDBTHDOMSP-ZDUSSCGKSA-N	413.390	-0.195	30	20	HBED	
O=C(O)C#CC(=O)Nc1cc([C@@H]2CCCCN2C(=O)CN2CC(=O)NC2=O)[nH]n1	1822197312	MZRNAWDQGBROQP-NSHDSACASA-N	402.367	-0.958	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)C#CC(=O)O)CC2	1826078807	XTWILIKCBJMACA-VVVCHXIZSA-N	409.420	-0.241	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@@]2(COCCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C2)C1	1831210040	WSLNLCOLAWKRKY-IBGZPJMESA-N	417.422	-0.339	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCCCN3C)C2)C1	1831387247	FSDVVFZKUSTDNE-WFXMLNOXSA-N	407.511	-0.035	30	20	HBED	
N#CCC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc4c(n3)NC(=O)CC4)C2)C1	1834758011	FOHZRWOWZUPOOD-HXUWFJFHSA-N	413.434	-0.050	30	20	HBED	
CC[C@H](NC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835674788	NUNUWMCTQOKBGO-OXJNMPFZSA-N	409.531	-0.277	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(O)n[nH]3)CCO2)C1	1835852419	CYQLDHDWIXNIIX-IBGZPJMESA-N	420.470	-0.533	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cnncc1C(=O)O)CCO2	1837950601	ONLZKUQASPZUGX-IBGZPJMESA-N	402.407	-0.342	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CCC(=O)N3C)CCO2)C1	1839215095	XBURZBCUMFBHIW-QYWGDWMGSA-N	423.510	-0.363	30	20	HBED	
CC(=O)NCCC(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1839884666	BBVJOCUCJNGIDV-BOURKTIISA-N	423.514	-0.559	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@]2(COCCN(C(=O)C[C@@H](NC)C(=O)O)C2)C1	1839887746	ORRATHUYVJQLCL-DYVFJYSZSA-N	419.425	-0.283	30	20	HBED	
C=CCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc4n(n3)CCNC4=O)C2)C1	1840172360	IVSVHRFUTNSDEC-IBGZPJMESA-N	403.439	-0.727	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)C(C)(C)NCCC#N	1847782885	FERVLPCCCKFORW-ILXRZTDVSA-N	413.544	-0.202	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(C(=O)NCc3ccc(C#N)cc3)CC2)CC1	46044555	JGHPDIKEBWBRJL-UHFFFAOYSA-N	406.512	-0.122	30	20	HBED	
COC(=O)CN(CCN1CCN(C)CC1)C(=O)CNC(=O)c1ccc(C#N)cc1	410168223	YGHNKRRYKRWJMG-UHFFFAOYSA-N	401.467	-0.463	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cc(OC(F)F)n(C)n2)CC1	426944941	YLMIFNZBGHBEEZ-UHFFFAOYSA-N	400.386	-0.594	30	20	HBED	
CCOC(=O)CNC(=O)[C@@H]1COCCN1S(=O)(=O)c1ccc(C#N)cc1OC	464214753	PSCMEUKLJKIVOE-ZDUSSCGKSA-N	411.436	-0.364	30	20	HBED	
Cc1ccc(-n2nc(CCCNC(=O)C(=O)NCC(=O)N(C)C)c(C#N)c2N)cc1	527328841	DTTKJZPQLYIEDI-UHFFFAOYSA-N	411.466	-0.112	30	20	HBED	
CNS(=O)(=O)[C@H]1CCN(C(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)C1	541137176	MRZDVXTXKSMRLO-LBPRGKRZSA-N	420.426	-0.028	30	20	HBED	
COCCN(C(=O)CNS(=O)(=O)c1cccc(C#N)c1)[C@@H]1CCS(=O)(=O)C1	553592958	BEGGSHNWOAMZJO-CQSZACIVSA-N	415.493	-0.501	30	20	HBED	
Cc1nc(S(=O)(=O)NCC(=O)N2CCN(c3cnccc3C#N)CC2)cn1C	557747369	ZPLDMSCJJBHMMX-UHFFFAOYSA-N	403.468	-0.378	30	20	HBED	
N#Cc1ccncc1N1CCN(C(=O)C(=O)Nc2cnn(CC(=O)NC3CC3)c2)CC1	560051697	PRQGGDZWZXPWTC-UHFFFAOYSA-N	422.449	-0.284	30	20	HBED	
N#Cc1ccncc1N1CCN(CC(=O)NC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	562379202	AAFNXVJJSLLTGD-AWEZNQCLSA-N	406.468	-0.912	30	20	HBED	
COC(=O)Cn1cc(CCOC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)nn1	773098902	DKQVAWMKOWWLOB-UHFFFAOYSA-N	421.435	-0.334	30	20	HBED	
C#Cc1cccc(N(CC(=O)NC)S(=O)(=O)CCCS(=O)(=O)N(C)C)c1	774876681	CMDABEXNCKVKEV-UHFFFAOYSA-N	401.510	-0.168	30	20	HBED	
O=C(CCN1CCN(C(=O)[C@H]2CCCO2)CC1)NCCN/C(O)=C1\N=CC=CC1=O	1116037949	ZJQXVGXDIWEAIN-VRTBNJGNSA-N	419.482	-0.658	30	20	HBED	
N#CCCN(C(=O)CN1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1)c1ccccc1	1320120335	SFARGYBOIAYWOZ-ZWKOTPCHSA-N	406.508	-0.291	30	20	HBED	
N#C[C@@H]1CN(c2nnc(C(=O)N3CCCC3)n2CCCN2CCOCC2)CCO1	1555992504	SSDXPIOHSNOASO-MRXNPFEDSA-N	403.487	-0.035	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H]3CCNC(=O)C3)C2)C1	1784040961	RRGBBOCFDTXNCC-MGPUTAFESA-N	407.467	-0.148	30	20	HBED	
C=CCOCCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@H]3NC(=O)NC3=O)[C@H]2C1	1785150089	XUZMSTOZRVXJSR-JONQDZQNSA-N	422.482	-0.453	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(CCN(C(=O)CN3C(=O)CSC3=S)C2)C1	1785547307	WQXWFMWGULXEID-ZUZCIYMTSA-N	403.551	-0.005	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3CCC(=O)N3)[C@H]2C1	1786570522	DAKOFGSADPFBRP-VGWMRTNUSA-N	405.499	-0.473	30	20	HBED	
N#Cc1cccc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)[C@@H](N)CCC(N)=O)[C@H]3C2)c1	1786804107	YGPBKERLUHABAQ-XSLAGTTESA-N	413.478	-0.256	30	20	HBED	
CNC(=O)CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1ccc(OC)cc1C#N)C2	1793285275	BTNCSIDHHJRGAO-VPTLXERWSA-N	414.462	-0.165	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCn1cncn1)C2	1797785391	QJXRGTRZTHKHGZ-XEMDLRDOSA-N	415.494	-0.044	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2)c1ccnnc1O	1798384269	SYLVLWVYUCOIEN-ICZZDQBYSA-N	419.438	-0.086	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1[nH]cnc1-c1cccnc1	1798496353	ZUOUNMZPQMKCII-XOIINTDNSA-N	409.402	-0.237	30	20	HBED	
C=C(C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1C(=O)C=CC1=O)C2)C(F)(F)F	1800552820	KRJWJHDNMKAVAA-QHBPRCKVSA-N	401.341	-0.381	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)CCOCC)C2)C1	1829773902	ZBBAZMUJOVJQAF-KKHYBRAUSA-N	409.483	-0.272	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CC[S@@](=O)CC)C2)C1	1831396941	TUJVYMGMGCWEQN-RCAOJXLUSA-N	414.524	-0.360	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCNC(=O)C3)C2)C1	1831499955	YXBUVJWVFIEBBG-URLQWDBASA-N	413.540	-0.077	30	20	HBED	
CN1N=C(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC4CC4)C3)C2)CCC1=O	1832370036	AVSRZCJSHRRZPG-FQEVSTJZSA-N	402.451	-0.536	30	20	HBED	
O=C(NC1CCN(C2CCN(C(=O)/C=N/O[C@@H]3CCCCO3)CC2)CC1)C(O)O	1833221236	XBBMXNHJRZVOLC-UOBPLZBXSA-N	412.487	-0.602	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@@]2(CN(C(=O)CC#N)CCO2)C1)[C@@H]1SC(=N)NC1=O	1834761273	ZSXUDEVRYYJGFD-PLQHRBFRSA-N	409.468	-0.841	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC2CCN(C3CCN(C(=O)C4=NNC(=O)C4)CC3)CC2)c1	1836169513	URSJEYRDEYAUIB-UHFFFAOYSA-N	411.466	-0.053	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)NC(=O)NCC)CCO2	1837384810	JBTZSQKYDKJJGN-OXQOHEQNSA-N	408.499	-0.046	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)NC(=O)NCC)CCO2	1837384811	JBTZSQKYDKJJGN-UZLBHIALSA-N	408.499	-0.046	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)/C=C/C(=O)NCc1ccco1)CCO2	1837637230	WSWSKOIDWVXPPT-XJDXJNMNSA-N	401.419	-0.458	30	20	HBED	
CN(C)C(=O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(C#N)ccc1F)CCO2	1839420669	WXQIRHHGFQQLII-FQEVSTJZSA-N	418.425	-0.144	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840811501	NGUDMAHQICUCTF-OLEQZPESSA-N	416.478	-0.005	30	20	HBED	
CCN(C1CN(S(=O)(=O)N(C)C[C@H](C)C#N)C1)S(=O)(=O)N(C)C[C@@H](C)C#N	410412523	CPEYYISECOBMTJ-KGLIPLIRSA-N	420.561	-0.335	30	20	HBED	
COC(=O)Cn1cc(CNC(=O)c2ccc(C)c(S(=O)(=O)NCC#N)c2)nn1	442185581	RCUTVYDNORORSE-UHFFFAOYSA-N	406.424	-0.509	30	20	HBED	
COC(=O)c1cn(-c2cccc(NC(=O)C(=O)NCCn3cnc(C#N)n3)c2)nn1	463855299	NTLZABQXWZPOIN-UHFFFAOYSA-N	409.366	-0.728	30	20	HBED	
N#Cc1ncn(CC(=O)N2CCN(S(=O)(=O)c3ccc4nc(O)[nH]c4c3)CC2)n1	494567006	SRSMIJZWWGSXLW-UHFFFAOYSA-N	416.423	-0.735	30	20	HBED	
COC(=O)CCN1CC[C@@H](NC(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)C1=O	501341162	NSBZBBDDEPGKDN-IUODEOHRSA-N	422.463	-0.495	30	20	HBED	
Cn1cc(N2CC[C@H](NC(=O)C(=O)N3CCN(c4cccc(C#N)n4)CC3)C2=O)cn1	504554918	MOASGMDXGGEUAU-INIZCTEOSA-N	422.449	-0.743	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2ccc(C#N)o2)c1=O	525777842	BLOIEOGKUYZRSJ-UHFFFAOYSA-N	416.459	-0.323	30	20	HBED	
CN1CCCN(S(=O)(=O)c2cccc(NC(=O)NCC(=O)NCC#N)c2)CC1	577835511	ACOGMIIIQMUHDG-UHFFFAOYSA-N	408.484	-0.226	30	20	HBED	
C=CCNS(=O)(=O)c1cc(C(=O)N2CCN(S(N)(=O)=O)CC2)ccc1F	732067400	BYGYFBMBLFFNSQ-UHFFFAOYSA-N	406.461	-0.749	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)o2)CC1	733148912	NWFQBRYSLSLQNE-UHFFFAOYSA-N	422.507	-0.039	30	20	HBED	
C#CCN1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1	748809625	DGMLJANOPFQNRK-UHFFFAOYSA-N	408.499	-0.091	30	20	HBED	
N#Cc1ccc([C@@H](OC(=O)[C@H]2CC(=O)N(CCN3CCOCC3)C2)C(N)=O)cc1	785662172	LBLKBPLEORTMPA-FUHWJXTLSA-N	400.435	-0.191	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NC(=O)c2cn(CC(N)=O)nn2)cc1Br	790835299	GPCIEDFSXYWCKI-UHFFFAOYSA-N	413.213	-0.484	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C(N)=O)cc2)CC1	1321326930	YTYVNFFKZLWLBC-ZDUSSCGKSA-N	420.491	-0.560	30	20	HBED	
C[C@H](CC(=O)N(C)CC(=O)N1CCN(C)CC1)/N=C1/NS(=O)(=O)c2ccccc21	1634449847	WIPDEXBJDNVKEL-CQSZACIVSA-N	421.523	-0.264	30	20	HBED	
CC[C@@H](NC(N)=O)C(=O)N1CCO[C@@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1	1779137342	VFYRVFZFXDMCAJ-QJNITLFRSA-N	405.455	-0.025	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CCO[C@]2(CCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1780335127	OGOPCTWRWJLUMS-KSSFIOAISA-N	405.411	-0.606	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)c3cccc(-n4cncn4)c3)C2)C1	1782019060	NODWQGXQCULHBG-HXUWFJFHSA-N	409.402	-0.201	30	20	HBED	
O=C1CC[C@@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C/N=C/c4ccco4)C[C@@H]32)N1	1786572986	TWTNTUVJEVNOCU-XFCHMZBFSA-N	402.451	-0.043	30	20	HBED	
C#CCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](COC(C)=O)OC(C)=O)C[C@@H]21	1792172443	HXNRSCOASRJIEM-XLAORIBOSA-N	408.451	-0.126	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)[C@@H]3CNC(=O)O3)c2c1	1793419126	RISUIBQLQMAJLX-VZAMPYOESA-N	424.417	-0.254	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(C#N)CC1	1795410955	ATFLZLMCGBFIBX-AYDFFVQHSA-N	412.450	-0.512	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1CC1)C2)c1n[nH]c2c1CS(=O)(=O)C2	1795931044	SBDYRYINVUFCMY-FVCICTRLSA-N	418.475	-0.545	30	20	HBED	
Cc1cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CC#N)C3)n(-c2cccc(=O)n2C)n1	1795933559	QXHIUHNGCVALAA-YVWYUNDQSA-N	424.461	-0.004	30	20	HBED	
N#Cc1c[nH]c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)COc2ccc(O)nn2)C3)c1	1798694530	DHRKQEAYMUIPKM-IVWMJMPLSA-N	412.406	-0.336	30	20	HBED	
COC(=O)c1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)cc1	1800781232	QKCSMOIGPLBIQL-CWPLJXCYSA-N	414.414	-0.307	30	20	HBED	
O=C(O)C#CC(=O)NC[C@H]1CCN(C(=O)c2cnncc2C(=O)O)[C@@H]1c1cccnc1	1812880466	KLLHZYDZWGNBFY-FZKQIMNGSA-N	423.385	-0.023	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H](O)N4CCOCC4)C3)C2)C1	1829668975	MIVICRDRKMBDOH-QUCCMNQESA-N	409.483	-0.940	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cccn1C)CCO2	1833905863	XKUVCQUOLQEXGO-NGXITPROSA-N	416.478	-0.047	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3nc[nH]n3)C2)C1	1835674722	LDBFFUVYGPITFO-GOSISDBHSA-N	405.459	-0.843	30	20	HBED	
N#CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1nc3ccc(F)cn3n1)CCO2	1839623921	JWLBQNVIZCLKBM-SFHVURJKSA-N	402.386	-0.148	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)n3cnnn3)C2)C1	1839890499	CXGWOAZRJJDHCG-XJKSGUPXSA-N	414.413	-0.098	30	20	HBED	
N#Cc1ccc(OC(F)F)c(NC(=O)C(=O)N2CCN3C(=O)C(=O)NC[C@@H]3C2)c1	441998510	JOWGBNWKEPNQQH-SNVBAGLBSA-N	407.333	-0.733	30	20	HBED	
C[C@H](NS(=O)(=O)c1cnn(C)c1)C(=O)N1CCN(c2ccc(C#N)cn2)CC1	445987269	CQHJRLUIDWFJKA-ZDUSSCGKSA-N	403.468	-0.298	30	20	HBED	
CCNC(=O)CN1CCN(C(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	480135907	NBCQQXRIAOHBHZ-AWEZNQCLSA-N	407.496	-0.495	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)N[C@H](C)COC)sc(=Cc2c(C)cnn2C)c1=O	505701752	ZIPVMUQRFKMKJV-CYBMUJFWSA-N	401.492	-0.208	30	20	HBED	
COc1ccccc1C=c1sc(=C(C#N)C(=O)N2CCCC2)n(CC(N)=O)c1=O	524282237	XSTPXDHTAZKRLY-UHFFFAOYSA-N	412.471	-0.471	30	20	HBED	
C=CCOC[C@@H]1NC(=O)N(CCS(=O)(=O)N2CCN(c3ccccn3)CC2)C1=O	552696022	QHNZHXWIWWQGKQ-HNNXBMFYSA-N	423.495	-0.344	30	20	HBED	
N#Cc1ccncc1N1CCN(C(=O)[C@H]2CC(=O)N(CCN3CCOCC3)C2)CC1	553357784	SWLKSGNPWXNCPI-SFHVURJKSA-N	412.494	-0.217	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CCN(Cc3ccccc3)C2)CC1	562771849	WWRQOFXFERNVMB-IBGZPJMESA-N	413.522	-0.177	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)C(=O)N3CCN4CCOC[C@H]4C3)C2=O)cc1	569587310	GUJSSSIXTODMRA-QZTJIDSGSA-N	411.462	-0.682	30	20	HBED	
CC(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	617166881	KAJVABNKFAADMY-QZTJIDSGSA-N	411.462	-0.098	30	20	HBED	
CCN(CC)S(=O)(=O)N1CCN(C(=O)CCN/C(O)=C2/N=CC=CC2=O)CC1	733886903	LLSQLHZKTGQUID-MSUUIHNZSA-N	413.500	-0.366	30	20	HBED	
C=C(C)CN(CC)C(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c1c[nH]c(C(N)=O)c1	762914586	WHATXWOBNNKDOC-LLVKDONJSA-N	400.457	-0.252	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC(N2CCC[C@@H]2C(N)=O)CC1)c1cc[nH]n1	772175807	FMEMYKSGFSTAOE-OAHLLOKOSA-N	420.470	-0.366	30	20	HBED	
Cn1ccc(C=c2sc(=C(C#N)C(=O)[C@@H]3CCCOC3)n(CC(N)=O)c2=O)c1	794624597	XCHOKZJQBBARHH-CYBMUJFWSA-N	400.460	-0.768	30	20	HBED	
CN(CCS(C)(=O)=O)C(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	808241525	JANWNCXSCHMUGU-OAHLLOKOSA-N	406.464	-0.722	30	20	HBED	
CC(=O)N1CCC(NC(=O)COC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	1321555462	KLAGQCIHOKQHDM-UHFFFAOYSA-N	422.463	-0.605	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)CC[C@@H](N)C(N)=O)C3)c1	1780177729	FVRHTRIOYRIVTB-AKCHCHLHSA-N	416.482	-0.393	30	20	HBED	
C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCO[C@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783556133	OFXFNEHUSXTYMS-DJJJIMSYSA-N	409.439	-0.183	30	20	HBED	
CC(C)[C@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](O)N3CCOCC3)C[C@@H]21	1784535909	FRGZFVGBEBUYQR-DNCCFGNJSA-N	415.556	-0.429	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCc1nc(N)n[nH]1)C2	1795599070	PGGQIJDCXCUORO-YWVIFJGQSA-N	418.502	-0.809	30	20	HBED	
CN(CC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/O[C@@H]1CCCCO1)C(=O)C(=O)O	1798496754	GWHSULPLJOZOGB-LOQLSOSSSA-N	424.454	-0.303	30	20	HBED	
CNC(=O)CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1ccc(F)c(C#N)c1	1799322817	HOCXPVIEYQZDIW-YVWYUNDQSA-N	402.426	-0.034	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@H]1CCN(C(=O)Cn2cnnn2)[C@H]1c1cccnc1	1802482614	MIDNLXSFRHIPLW-VPCYTDGVSA-N	424.465	-0.368	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1813066693	DCBDYOKBOQCLQN-VOBQZIQPSA-N	417.418	-0.209	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](CC)NC(C)=O)CCO2)C1	1829849036	QJFLAIUSKWPKMI-OXFYSEKESA-N	409.483	-0.604	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3nccnc3OC)C2)C1	1831388370	XUDBPKBPLMLWDD-QRWLVFNGSA-N	418.450	-0.407	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CC[S@](=O)CC)C2)C1	1831396934	TUJVYMGMGCWEQN-HNDADQJNSA-N	414.524	-0.360	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCN(C)CC3)C2)C1	1831427995	WWCJZWLOCLXKTD-NQIIRXRSSA-N	424.542	-0.719	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)n3cnnn3)C2)C1	1832462601	PPIRSBSDXWFFLS-PBHICJAKSA-N	410.500	-0.390	30	20	HBED	
COC(OC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835674652	BEOBZNNUNNZBMX-LJQANCHMSA-N	412.487	-0.656	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccnc3)C2)C1	1837395068	OTPSPDCIEQHIPF-JXFKEZNVSA-N	406.483	-0.087	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(S(C)(=O)=O)c(F)c3)C2)C1	1839811122	HXCNGZZXIJISLJ-LJQANCHMSA-N	424.450	-0.068	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CN1C(=O)C=CC1=O)CCO2	1840264049	GEUNKNWWMCOQTC-OAQYLSRUSA-N	417.462	-0.439	30	20	HBED	
CC1C/C(=C/c2cn(C)c(=O)n(C)c2=O)C(=O)/C(=C\c2cn(C)c(=O)n(C)c2=O)C1	25523558	QEPIKKICLACHNS-QKPPEBSVSA-N	412.446	-0.053	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NCCNS(=O)(=O)c2ccc(Cl)s2)CCO1	409497404	DGYJPTSNZVGLQR-VIFPVBQESA-N	414.918	-0.261	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)CCO1	409548437	RDZQIJSZRCGCBQ-OAHLLOKOSA-N	414.509	-0.102	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1C1CCN(C)CC1	516832387	VJXZBSAODNYUMF-UHFFFAOYSA-N	414.535	-0.062	30	20	HBED	
C[C@@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC[S@]1=O	523559457	XUWOCPMUCOSKEY-YVORESIASA-N	424.548	-0.156	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc3c(c2)CCO3)c(=O)n1CC(N)=O	608911000	BWOKIUGFYMLEIE-UHFFFAOYSA-N	410.455	-0.865	30	20	HBED	
CN1CCN(C(=O)CCNC(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CC1	733974759	BECANGMJTYAZND-UHFFFAOYSA-N	421.523	-0.214	30	20	HBED	
C=CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc(C)c2c(=O)n(C)c(=O)n(C)c2n1	738856060	POZXCPQLQXQMLY-SNVBAGLBSA-N	403.395	-0.502	30	20	HBED	
CC(C)OCCCNC(=O)[C@@H](C#N)C(=O)CCc1nc2c(O)nc(=O)n(C)c2[nH]1	747802150	JRHCJZGGMDHMTJ-NSHDSACASA-N	404.427	-0.065	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@H](O)[C@@H](O)c2nc3ccccc3s2)CC1	779510975	DJPLDTJUJBWFOL-IAGOWNOFSA-N	402.476	-0.416	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)OC(=O)C1CCN(c2ccc3nnnn3n2)CC1	904574701	WDTAHXOLAVZOHG-NSHDSACASA-N	402.415	-0.321	30	20	HBED	
CCOC(=O)c1csc([C@@H](C#N)C(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)n1	920328309	QYSFRQKBHRXUFD-VIFPVBQESA-N	416.419	-0.057	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCO[C@H](C#N)C2)n1CCCN1CCC(O)CC1	1360248867	WZRXLVSWWCBWGU-MRXNPFEDSA-N	405.503	-0.008	30	20	HBED	
N#C[C@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2CC2CCS(=O)(=O)CC2)CCO1	1698494268	UKEBHXALIPOADT-KBPBESRZSA-N	408.484	-0.217	30	20	HBED	
N#C[C@H]1CN(c2nnc(Cc3ccccn3)n2C[C@]2(O)CCS(=O)(=O)C2)CCO1	1771537559	QHGFNJGTUBEGCQ-MAUKXSAKSA-N	418.479	-0.458	30	20	HBED	
NC(=O)[C@H](N)CCC(=O)N1CCO[C@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1	1779137145	IDGBDQQBTHNKLZ-AKDZVOILSA-N	405.455	-0.879	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCOC3=O)C[C@@H]21	1789890438	SOBFFELDDUKECD-JYJNAYRXSA-N	423.466	-0.072	30	20	HBED	
C=CCSCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCNC(=S)NC)C2	1793822151	BNILQVWJWMYYGQ-YWVIFJGQSA-N	400.570	-0.021	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(O)nc(O)n1	1796357466	KTUUBDZMQGAQJN-MCYUEQNJSA-N	407.427	-0.108	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnc(O)nc1O)C2	1797710561	LNUCIHUBEPOLMF-ZMJPVWNMSA-N	406.439	-0.336	30	20	HBED	
N#Cc1c[nH]c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@@H]2CCCS2(=O)=O)C3)c1	1798694855	NDZGYVNSNZXGKD-XRGAULLZSA-N	406.464	-0.333	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCC#N)C2	1801285506	FEELOHCNKMCEMV-CXHZTBPHSA-N	402.455	-0.650	30	20	HBED	
CCNC(=S)NCC(=O)N[C@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825672207	ZOSNGKTXNWXFGZ-VIFPVBQESA-N	409.493	-0.373	30	20	HBED	
COC(OC)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1831034492	XQSXQGZLWHGETH-NRFANRHFSA-N	424.494	-0.240	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@]2(COCCN(C(=O)CSc3nc[nH]n3)C2)C1	1831224300	JTGXIHNRFURDMI-GOSISDBHSA-N	405.480	-0.233	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CC[C@@H](N)C(N)=O)CCO2	1835750425	WJIMKYNPKWQNTQ-UZLBHIALSA-N	408.499	-0.771	30	20	HBED	
CN[C@H](CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1)C(=O)O	1835762166	GULSILCFKSVLOR-DNVCBOLYSA-N	419.438	-0.981	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCn3cncn3)C2)C1	1837403676	YCWUKLQTWKAPTQ-JXFKEZNVSA-N	421.498	-0.302	30	20	HBED	
Cn1ccnc1C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837441047	OKFMNKHSMWBZDU-CCULFSDZSA-N	418.498	-0.038	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1	1838651189	XIXGJEDHBIAKGU-INIZCTEOSA-N	405.451	-0.306	30	20	HBED	
COc1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC4CC4)C3)C2)nn1C	1838831845	IPTCEKITKWOACC-HXUWFJFHSA-N	402.451	-0.088	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)Cn4ccnn4)C3)C2)c1	1838906074	OOUJILHQAQIUIY-FQEVSTJZSA-N	410.434	-0.080	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(N4C(=O)C=CC4=O)cc3)C2)C1	1839811120	HSKHEDFIIMDNDH-QFIPXVFZSA-N	423.425	-0.181	30	20	HBED	
Cc1cc(/C=C/C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)no1	1840042411	UEBOFDJKAOSWAB-LSTKMXGYSA-N	403.391	-0.459	30	20	HBED	
COc1ccccc1CC(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044825	ZNTRXZMLWDXBPJ-OAQYLSRUSA-N	416.430	-0.218	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CSc3nc[nH]n3)CCO2)C1	1840378675	GHFFUOAYLUZHLE-KBXCAEBGSA-N	423.495	-0.609	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CC2(CCCN2C(=O)[C@@H](O)N2CCOCC2)C1	1844296204	QIRMXDHMTZGYJK-QWSZEGLUSA-N	410.471	-0.631	30	20	HBED	
C#CC(=O)N1CCCC12CN(C(=O)[C@@H](CCCNC(=N)N)NC(=O)OC(C)(C)C)C2	1845958626	DGAYCJAMCWNONC-CQSZACIVSA-N	420.514	-0.020	30	20	HBED	
O=C1CNC(=O)N1CC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)/C=N/O[C@H]1CCCCO1	1848030506	YQBRCMCHTSBKFA-ZXWPIJAMSA-N	407.427	-0.731	30	20	HBED	
C=C(C)[C@H]1OCC[C@@H]1CNC(=O)C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C	437044601	XOYMFZJGJPVGBR-BXUZGUMPSA-N	401.423	-0.332	30	20	HBED	
N#Cc1ncn(CC(=O)NCc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)n1	494427414	RWWAOAJFIZIJTC-AWEZNQCLSA-N	404.452	-0.077	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CCN([C@@H](C)C(=O)NC3CC3)CC2)nn1CCC#N	505020814	MQNZFOCXFFWGAK-AWEZNQCLSA-N	401.471	-0.145	30	20	HBED	
CCc1nc(CN(C(C)=O)[C@H]2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)C2)no1	514213536	HDYZEMYTHOKMTN-LBPRGKRZSA-N	401.427	-0.472	30	20	HBED	
CNS(=O)(=O)[C@H]1CCCN(CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)C1	533519874	WBFODQAUIPDTRK-AWEZNQCLSA-N	410.500	-0.483	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cc(C(=O)OCC)n(C)c2)CC1	538067329	PKTNZIHSCOBGIO-UHFFFAOYSA-N	405.455	-0.413	30	20	HBED	
CN1CCC(C#N)(NC(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)CC1	603886169	SYBIXCFZAFOFDJ-UHFFFAOYSA-N	405.480	-0.475	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H]3SC(=N)NC3=O)CC2)cc1	742492607	LDCLRXOWKFYEIZ-ZDUSSCGKSA-N	407.477	-0.052	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)[C@H](NC(=O)C3CC3)[C@@H](C)O)CC2)o1	745738809	IRDRQIXKMIYYDD-BDJLRTHQSA-N	419.438	-0.678	30	20	HBED	
CC(CN1Cc2ccccc2C1=O)=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	754964635	QJWLIHQICNVYGW-UHFFFAOYSA-N	405.436	-0.606	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)NCCOC)c[nH]1	764032395	JAKTYZYYJHVZFH-JTQLQIEISA-N	402.429	-0.504	30	20	HBED	
C[C@H](C#N)Oc1ccccc1NC(=O)C(=O)NCCN1CCN(S(C)(=O)=O)CC1	780057328	ROKBLRAEKDWVMU-CQSZACIVSA-N	423.495	-0.391	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2c(C)nn(CCN(C)C)c2C)CC1	795093355	LPQGWOKRCFBUQO-UHFFFAOYSA-N	410.544	-0.883	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN([C@@H](C)C(=O)NC2CCCC2)CC1)[C@@H]1CCCO1	809309635	OBNTVDBBYUZNLW-SZMVWBNQSA-N	404.511	-0.125	30	20	HBED	
O=C(Nc1cn[nH]c1)[C@H]1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1	1569390964	UMKJJVUGOVVSSD-NSHDSACASA-N	402.436	-0.065	30	20	HBED	
COCCN(C)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@](F)(C#N)C1	1619877169	WZBHQQKSNUAGKR-CJNGLKHVSA-N	417.511	-0.092	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(C#N)CC2)n1C[C@@]1(O)CCN(C)C1	1741919560	UXMYZJXSOZZMKP-SUMWQHHRSA-N	411.532	-0.305	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1CC(C)(C)O	1741940586	LPLOCKJIYAVLQC-TZMCWYRMSA-N	411.532	-0.164	30	20	HBED	
N#Cc1cc(CC(=O)N2CC[C@]3(CN(C(=O)CNC(=N)N)CCO3)C2)ccc1F	1781298688	PEQWUDINNPSERJ-LJQANCHMSA-N	402.430	-0.447	30	20	HBED	
C[C@H](C(=O)N1CC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2)n1ccnn1	1782756708	PYEOUAMFPGFHJJ-BEFAXECRSA-N	403.487	-0.049	30	20	HBED	
N#CC1(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CCN4C(=O)C=CC4=O)[C@H]3C2)CC1	1784802174	ZBJBZAYENPTGNO-KKUMJFAQSA-N	400.435	-0.415	30	20	HBED	
O=C(Cn1nccn1)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21	1789970327	OXBBMWMHPXWJRB-BJFWAEOESA-N	403.487	-0.271	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)[C@@H](O)N1CCOCC1)C2	1792566124	SMCMDOZWRKJXOJ-FXZALKMXSA-N	406.483	-0.866	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN(C)C(=O)C(=O)O)C2	1797650875	YMVRJQVARAMCHQ-JYYAWHABSA-N	407.467	-0.113	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2)c1c[nH]c(=O)cn1	1798634289	PFAHUKSZCZORPP-CXWUWMAISA-N	419.438	-0.498	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCS(C)(=O)=O)C2	1799395623	FNDQWUMNJKOYFD-HGTKMLMNSA-N	403.501	-0.188	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@]1(O)CCN(C(=O)OC(C)(C)C)C1)C2	1800454984	WWHSERSQXASXOR-FKEXNYPISA-N	407.467	-0.419	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCCC2(CCN(C(=O)CNCP(=O)(O)O)CC2)C1	1806003985	ZSHCCQKWZCBSJR-HNNXBMFYSA-N	415.427	-0.019	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)CN2C(=O)C=CC2=O)[C@H]1c1cccnc1	1813176840	GKZGOFRULZYVDE-JLTOFOAXSA-N	410.386	-0.900	30	20	HBED	
O=C(O)c1cnncc1C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831216356	LXMRZWMUOZNQLO-HXUWFJFHSA-N	414.418	-0.342	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)C3CC(O)C3)C2)C1	1835675258	KZFXJCHPRNUDCH-PMTKGXAQSA-N	408.499	-0.504	30	20	HBED	
C[C@@H](S)C(=O)N1CCC(N2CCC(NC(=O)CN(CCO)CCO)CC2)CC1	1836535755	DQFUUYQAAJHUFN-OAHLLOKOSA-N	416.588	-0.837	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3noc(C)n3)C2)C1	1837393127	KXHJZOJJIPPYEN-QRWLVFNGSA-N	422.482	-0.050	30	20	HBED	
C[C@@H](S)C(=O)N1CCC(OC2CCN(C(=O)[C@@H](O)N3CCOCC3)CC2)CC1	1838405297	QJAGOYHZVVFSNK-AUUYWEPGSA-N	415.556	-0.046	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838738048	NOTUUKCDPLGIKB-VLIAUNLRSA-N	415.450	-0.353	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)c3cccnc3)C2)C1	1840158999	UVLVMFCIHOSKAM-KUHUBIRLSA-N	422.507	-0.414	30	20	HBED	
Cn1c(N2CCO[C@@H](CN3C(=O)c4ccccc4C3=O)C2)c(C#N)c(=O)n(C)c1=O	433423913	WPJNEZAHRCRFIZ-GFCCVEGCSA-N	409.402	-0.543	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cscn2)c1=O	522275607	WOXRTCBBLKKCCI-UHFFFAOYSA-N	408.505	-0.332	30	20	HBED	
CC(C)N=c1[nH]c(=NCCO)[nH]c(=N[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)[nH]1	557427175	VCVAQKZHLFKHFH-MRXNPFEDSA-N	410.482	-0.159	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc(C)c(S(=O)(=O)NCC#N)c2)CC1	731191906	KCJZMKSXWXEDBV-UHFFFAOYSA-N	417.491	-0.696	30	20	HBED	
C[C@@H](CC(=O)NCCOCCS(C)(=O)=O)/N=C1/NS(=O)(=O)c2ccccc21	742703636	KDNSMHDJXAGCIQ-LBPRGKRZSA-N	417.509	-0.319	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2scnc2C)c1=O	743725108	DMUBDXODNSGXOK-UHFFFAOYSA-N	420.516	-0.317	30	20	HBED	
C#CCC[C@@H](O)CNC(=O)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1C	799286330	GHGYVTLTCNDOSG-OAHLLOKOSA-N	423.491	-0.155	30	20	HBED	
CCN1CCN(CC(=O)[C@@H](C#N)C(=O)Nc2ccc(C(=O)N(C)C)cc2)C(=O)C1=O	917018752	SLARCZLJWFBTDD-OAHLLOKOSA-N	413.434	-0.274	30	20	HBED	
N#C[C@H]1CN(c2nnc(-c3cccnc3)n2C[C@]2(O)CCS(=O)(=O)C2)CCO1	1731189714	NCKFIXHXMQROIK-WMLDXEAASA-N	404.452	-0.382	30	20	HBED	
C=C(Br)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCNC(=O)C1	1749088016	ZVBJEXXUXVJWHT-SECBINFHSA-N	407.294	-0.267	30	20	HBED	
O=C1CC[C@@H](C(=O)N2CCO[C@@]3(CCN(C(=O)/C=N/O[C@@H]4CCCCO4)C3)C2)N1	1779100942	HMQIEUYDRFBDFK-DTBVCFQCSA-N	408.455	-0.376	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CCO[C@]2(CCN(C(=O)COCCO)C2)C1	1781320929	UYDUYAAEIZPLCR-FQEVSTJZSA-N	403.435	-0.224	30	20	HBED	
N#CCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCS(=O)(=O)CC3)[C@H]2C1	1785035147	CQMGEIVTONRJIP-JYJNAYRXSA-N	412.512	-1.000	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CC[C@H](O)CC1)C2	1792490442	WJRADPQVDSJYEC-CWPMLUHESA-N	405.495	-0.015	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@H]1COc3ccccc3O1)C2	1800773384	AQRZNRSXAPPMTJ-FQEHYLHMSA-N	414.414	-0.106	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)CN2CCOCC2)[C@@H]1c1cccnc1	1812876507	OHNJBXFDDRROBJ-OXJNMPFZSA-N	400.435	-0.492	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1CCc2nc(NC(=O)c3nc4ncccn4n3)sc2C1	1818310187	HRGDWZOFUOERIO-SECBINFHSA-N	411.403	-0.105	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)CCN1CCOCC1)CC2	1825664196	BKGJCYHBOCKVCU-GFCCVEGCSA-N	406.464	-0.135	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccncn3)C2)C1	1829766392	WEGUHIRACJOCBG-XQQSMPNESA-N	415.450	-0.595	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3snnc3C)C2)C1	1831391599	DDSQIXWPYZVOKU-KSSFIOAISA-N	408.480	-0.045	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)c4cc(O)nc(O)c4)CCO3)C2)CC1	1836417524	ZEINSAWNZRTQFY-LJQANCHMSA-N	402.407	-0.133	30	20	HBED	
C[C@@H](C(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1)n1ccnn1	1838730463	UTRUCNJRQZMTRI-AWEZNQCLSA-N	403.439	-0.074	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccn(C)n3)C2)C1	1839174085	FBTDDUFYLWXNQB-HXUWFJFHSA-N	420.466	-0.001	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CNC(=S)NCC)CCO2	1839655905	WGNHYTGSROMQHR-IBGZPJMESA-N	410.540	-0.270	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CCN3CCN(C)CC3)C2)C1	1840159765	MSKYCKVDOIZGCG-LPHOPBHVSA-N	414.572	-0.601	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CSCC(=O)O)CCO2)C1	1840191248	OHPAPJYJOAVHTF-KDOFPFPSSA-N	416.496	-0.148	30	20	HBED	
CN(C)CC(C)(C)CNC(=O)C1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	57139872	OLYKJXOOLRLQJC-UHFFFAOYSA-N	404.515	-0.124	30	20	HBED	
CN(C[C@H](O)CN1CCOCC1)C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	497021679	SUHNBDXIIAZAOX-INIZCTEOSA-N	410.496	-0.670	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)N2CCN([C@@H](C)C(=O)N3CCCC3)CC2)CC1	568896651	IMUXKCBVTHTFOB-KRWDZBQOSA-N	405.543	-0.092	30	20	HBED	
COCCN(C(=O)CN1CCN([C@@H](C#N)C(C)C)CC1)[C@H]1CCS(=O)(=O)C1	610538992	PXHGYVMAZGRWGJ-IRXDYDNUSA-N	400.545	-0.186	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)CC1	735922932	MMOGAUJSCSGIQC-UHFFFAOYSA-N	413.521	-0.464	30	20	HBED	
C[C@H](CC(=O)Nc1nc(S(C)(=O)=O)n[nH]1)/N=C1/NS(=O)(=O)c2ccccc21	743325713	RPKFXMABSKFSOY-MRVPVSSYSA-N	412.453	-0.336	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCCOC)sc(=Cc2csc(C)n2)c1=O	758079547	NNVYBMQMZCVYHN-UHFFFAOYSA-N	402.501	-0.036	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)Nc1ccc(S(=O)(=O)NCCOC)cc1)[C@@H]1CCCO1	773797447	NEJHQJQAZXQMAU-CVEARBPZSA-N	409.464	-0.153	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)[C@H](CCC(N)=O)N1C(=O)c2ccccc2C1=O	783616933	SXZNTHXDNFUVES-AWEZNQCLSA-N	407.448	-0.366	30	20	HBED	
CCOC(=O)CON=C(C(=O)NC[C@H]1CCCCN1S(C)(=O)=O)c1cc[nH]n1	804691338	UQMOSXLJSSYYBN-GFCCVEGCSA-N	415.472	-0.376	30	20	HBED	
C=C(Cl)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CCOC)C(=O)C1	1539775309	KJRUITLCBRHLKO-GFCCVEGCSA-N	420.923	-0.064	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(CCN(C(=O)c3cc4n(n3)CCCNC4=O)C2)C1	1778382534	LIYJAFGQSCJPSY-KZULUSFZSA-N	407.496	-0.222	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)CNCP(=O)(O)O)CCO2)C1	1778969141	CYTVOOGTLSGFDJ-DYVFJYSZSA-N	419.415	-0.886	30	20	HBED	
NC(=O)[C@H](N)CCC(=O)N1CCO[C@@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1	1779137152	IDGBDQQBTHNKLZ-NVMBDWSASA-N	405.455	-0.879	30	20	HBED	
C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@@H](O)CNC(=O)OC(C)(C)C)[C@H]2C1	1789936126	UZAIOMKCLPYEER-FZKCQIBNSA-N	409.483	-0.125	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2	1801006479	KYOAVRCRDYGDAO-GVLQBBPISA-N	421.450	-0.096	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)CCC(C)=O)C2)C1	1829765078	FYICADUNBXRYAQ-MWGFUINXSA-N	407.467	-0.330	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(CN(C(=O)c4cc(O)ncn4)CCO3)C2)c1	1831736169	ADBFEGFWWXTLNH-IBGZPJMESA-N	412.406	-0.234	30	20	HBED	
N[C@H](C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1)c1ccccn1	1834725923	MSAMLZFXNSILQI-FQEVSTJZSA-N	413.478	-0.259	30	20	HBED	
CN(C)C(=O)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(C#N)cc3)C2)C1	1835433615	YCBAWQGUFMOFFV-FQEVSTJZSA-N	400.435	-0.284	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cncn3)C2)C1	1835674267	HXLYIYBPGLIKOD-IBGZPJMESA-N	419.486	-0.984	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](O)NC(=O)OCC)CCO2	1837211855	VTUVIHBHFIJIRV-YZVOILCLSA-N	413.471	-0.281	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1839877224	NQSINUQAVXEZOC-YWZLYKJASA-N	423.514	-0.751	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)COC3CCCCC3)C2)C1	1840039791	HREVQRRDIWNFNF-HXUWFJFHSA-N	408.451	-0.120	30	20	HBED	
Nc1ccccc1/C=C/C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840042021	VTUDFSQAXCWRQF-LYSGITKLSA-N	413.430	-0.174	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](COC)NC(C)=O)C2)C1	1840168210	DKRIBKRCUQMPNQ-XLIONFOSSA-N	409.483	-0.603	30	20	HBED	
COC(=O)NCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)ON=C(C)C)C2)C1	1840322355	YWBVVNMWLZBMBA-KBXCAEBGSA-N	414.459	-0.400	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)Cn1cc(C)c(O)nc1=O)C2	1841056568	PEOMJBHZUKXPSK-WAYWQWQTSA-N	415.450	-0.681	30	20	HBED	
N#CCN1CCC(CNC(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)CC1	461700929	AHZUQXTYKKBRGN-UHFFFAOYSA-N	419.507	-0.228	30	20	HBED	
COCCn1cc(NC(=O)C(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)cn1	472868531	KLZTUYNTJVFEJL-UHFFFAOYSA-N	400.443	-0.270	30	20	HBED	
CCOC(=O)C(NC(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCC	479878886	DXEPBXLQAGCTRQ-LLVKDONJSA-N	411.436	-0.164	30	20	HBED	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1	480304257	HMZVPBFHAYMJDX-RISCZKNCSA-N	408.436	-0.885	30	20	HBED	
CNS(=O)(=O)[C@H]1CCCN(C(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)C1	531964937	OXODUFRUPPXLKA-WFASDCNBSA-N	414.509	-0.235	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C1=O	726042453	JCVVSXBGEYIYAV-UHFFFAOYSA-N	421.387	-0.649	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)c2ccc(S(N)(=O)=O)cc2)C1=O	726043650	XCBFHUIPYXBMJX-UHFFFAOYSA-N	409.376	-0.963	30	20	HBED	
N#Cc1cccc(OCC(=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)c1	736167056	MHBICTPUZQCPEP-INIZCTEOSA-N	420.491	-0.615	30	20	HBED	
CC(C)(C(N)=O)N1CCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CC1	747922501	RDILELVTQYXVOG-UHFFFAOYSA-N	421.523	-0.087	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)NC[C@@]2(O)CCOC2)c1	755089948	PMDQJBMFZOBKJC-IGCAKMCNSA-N	424.479	-0.295	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCO[C@H](C#N)C2)[C@@H](CNC(=O)OC(C)(C)C)C1	800075466	DNQWJGHGZJSAID-UONOGXRCSA-N	403.505	-0.404	30	20	HBED	
CC#CCS(=O)(=O)NC(=O)c1ccc2c(c1)S(=O)(=O)N(CCOC)C2=O	810772941	KZDPVRRBWZBKEL-UHFFFAOYSA-N	400.434	-0.440	30	20	HBED	
COC[C@H](C)NC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CC(C)C	837715725	YPMNXVYTELXDGO-ZDUSSCGKSA-N	403.508	-0.047	30	20	HBED	
CCN(C[C@H](C)C#N)C(=O)CN1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	920409865	KVVXMLRFFNXEAL-HUUCEWRRSA-N	420.557	-0.871	30	20	HBED	
CN(C)S(=O)(=O)c1ccc2c(c1)N(C(=O)Cn1cc(C#N)c(O)nc1=O)CC2	1443835388	JHJMCTYDCBNZGG-UHFFFAOYSA-N	403.420	-0.340	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1CC(=O)NCC(F)F	1706622251	OAJMZJIRFZGSLQ-CYBMUJFWSA-N	424.456	-0.026	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N1CCO[C@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1	1779137340	VFYRVFZFXDMCAJ-NDXPISSFSA-N	405.455	-0.025	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@H](NC)C(=O)O)[C@H]2C1	1786896233	ZWUXSVMIDXGJQE-QXKUPLGCSA-N	411.499	-0.398	30	20	HBED	
CC[C@@H](NC(N)=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(C#N)c[nH]3)[C@H]2C1	1789345077	VHKREEHLYVPZCV-AYDFFVQHSA-N	402.455	-0.073	30	20	HBED	
COC(=O)[C@@H]1CC=CC[C@@H]1C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21	1791239151	RIBZRWGEOWFBFC-KSWRQPAISA-N	418.446	-0.191	30	20	HBED	
C=C1CC(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)Cn2cc(C)c(O)nc2=O)C3)C1	1792443620	HGITYLUESJAIAK-SCAQPMJSSA-N	402.451	-0.187	30	20	HBED	
C=CCC(CC=C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN(C)C(=O)C(=O)O)C2	1792924752	GVXFJHQDCCMZKD-SCAQPMJSSA-N	407.467	-0.113	30	20	HBED	
N#Cc1c[nH]c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)Cn2cc([N+](=O)[O-])cn2)C3)c1	1798690778	MBMAWAWGLKSMNW-FVCICTRLSA-N	413.394	-0.106	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)C#CC(=O)O)C4)c2c1	1799885573	OPOLTZMQFGEFFZ-IVWMJMPLSA-N	407.386	-0.274	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCO1	1802236278	REJAEWIJSZCPBK-JYYAWHABSA-N	407.467	-0.155	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CS(C)(=O)=O)CCO2)C1	1835250588	VUHLYRDLUOZSGI-YOEHRIQHSA-N	404.485	-0.922	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)ncn3)C2)C1	1837392608	FSDRDOVKCWXGPO-YWZLYKJASA-N	420.466	-0.175	30	20	HBED	
C[Si](C)(C)C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)C(O)O)C2)C1	1837426836	DRHIKWZMEFZTMI-IBGZPJMESA-N	412.559	-0.195	30	20	HBED	
C[C@H](CN)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/O[C@H]3CCCCO3)CCO2)C1	1837527049	JAZXXKTYWJJZHH-NJWSKJBNSA-N	412.487	-0.433	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)c1cc(=O)n3[nH]cnc3n1)C2	1841054372	QUHWLEAERSDPBL-PLNGDYQASA-N	411.422	-0.907	30	20	HBED	
C=CCNC(=O)NC(=O)COC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O	6947531	HTVFNUCLPBKUNZ-LJQANCHMSA-N	400.391	-0.065	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)C1=O	410112349	CEWMQBQJOQMBDK-MRXNPFEDSA-N	420.491	-0.334	30	20	HBED	
C[C@@H]1CN(C(=O)Cn2cc(Nc3c(C#N)c(=O)n(C)c(=O)n3C)cn2)C[C@@H](C)O1	462874440	BVIVWIKGZOGGFY-VXGBXAGGSA-N	401.427	-0.468	30	20	HBED	
N#CCC1(O)CN(C(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])C1	476823162	MZGYQOCAERKVFN-AAEUAGOBSA-N	410.408	-0.794	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCNC(=O)[C@@H]2Cc2nc3ccccc3o2)CCO1	509239192	XXJOWJJKOIUPBX-OCCSQVGLSA-N	405.436	-0.360	30	20	HBED	
C=CCNC(=O)CNC(=O)N[C@@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1	537453734	DBNWMQDYVWJYFU-OAHLLOKOSA-N	403.487	-0.117	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCn1cnc(C#N)n1	552328402	WJRDWQSLJQQYFA-UHFFFAOYSA-N	420.451	-0.391	30	20	HBED	
COC(=O)CN(CC#N)C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1	609992334	BHIOGYLVKJWVQJ-UHFFFAOYSA-N	401.466	-0.163	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H](c2ccnn2C)C(C)C)CC1	685481152	YIEZNRVQJDVWBB-INIZCTEOSA-N	404.515	-0.278	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)CC1	761038638	XOKWDGGDSAAZDP-AWEZNQCLSA-N	405.480	-0.555	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)[C@@H]2CCCN2C(=O)C(F)(F)F)c1=O	775164849	ADRDTSXNDPQPLY-NSHDSACASA-N	416.356	-0.334	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)NCc2cnn[nH]2)cc1	783930647	KPTSEDMATQVSLZ-KGENOOAVSA-N	405.440	-0.128	30	20	HBED	
Cc1cccc(CNC(=O)[C@@H](C#N)C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1	786548400	LHETZDCYFCCWRB-AWEZNQCLSA-N	408.418	-0.233	30	20	HBED	
C#CCC[C@@H](O)CNC(=O)C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1	799285832	KTJBTCQVZFAIFS-QGZVFWFLSA-N	402.451	-0.214	30	20	HBED	
CC(=O)N1CCN(C(=O)[C@H](C)OC(=O)CNS(=O)(=O)c2ccccc2C#N)CC1	853665218	HRXJOKDYQHOLMR-ZDUSSCGKSA-N	422.463	-0.541	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)CN3CCN(C(C)=O)CC3)C2)C1	1778352653	WDWWHVAOBOSUCM-UTKZUKDTSA-N	422.526	-0.429	30	20	HBED	
CNC(=S)NCCC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782010686	VQVYQMBKDOSKNS-FZKQIMNGSA-N	410.496	-0.928	30	20	HBED	
CC(C)[C@@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CC(=O)NC3=O)C[C@@H]21	1784535134	VDAPKWKKKSWTJY-WFGGJUAMSA-N	412.512	-0.528	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@H]3NC(=O)NC3=O)[C@H]2C1	1785150723	MKTQPSYLXADSQV-SBJFKYEJSA-N	422.482	-0.863	30	20	HBED	
CS(=O)(=O)c1cncc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CC#N)C[C@@H]32)c1	1785585834	MENRJBKJGGQMCM-RCBQFDQVSA-N	406.464	-0.008	30	20	HBED	
NC(=O)CCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/O[C@H]3CCCCO3)[C@H]2C1	1788660979	SKWQWHMKXSKVDW-KUXRRWLESA-N	410.471	-0.239	30	20	HBED	
C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](NC(=O)c3ccccc3)[C@@H](C)O)C[C@@H]21	1790789073	MKRVJOQSIBESDZ-VTRWRZSMSA-N	413.474	-0.221	30	20	HBED	
N#Cc1cccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CNC(=N)N)c1Cl	1795539407	UXAPCEMJSVQONL-DRXBFXEBSA-N	404.858	-0.102	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccnc3C)C2)C1	1831402351	WGGAVLVNLQULDN-OXJNMPFZSA-N	404.467	-0.314	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@@]2(C1)CN(C(=O)Cn1cc([N+](=O)[O-])cn1)CCO2	1832793148	FBXMFCPQOLCOMH-LJQANCHMSA-N	417.422	-0.339	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)c4cc(C(=O)O)ncn4)CCO3)C2)CC1	1833491840	UTWXTYMEDXDARA-LJQANCHMSA-N	415.406	-0.451	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1nccn1C)CCO2	1834391432	ZTCNURBIXDBPIU-FBQMEGEOSA-N	417.466	-0.652	30	20	HBED	
COc1ccc([N+](=O)[O-])c(C(=O)N2CCOC[C@]3(CN(C(=O)CC#N)CCO3)C2)n1	1834759991	COAAHCNKVJWRJW-SFHVURJKSA-N	419.394	-0.018	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)n(C)n3)C2)C1	1837395366	YEJYIRIUUDLOOZ-QRWLVFNGSA-N	422.482	-0.231	30	20	HBED	
CNC(=S)NCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)S)C2)C1	1837467475	NWCWHCONGGBPAH-LRDDRELGSA-N	404.558	-0.755	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N1CCOC[C@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837559735	DGBNIYQNJHHVAL-HUSHCTIDSA-N	420.466	-0.334	30	20	HBED	
COc1ccccc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1838877520	LKFNHXZFASSHPQ-HXUWFJFHSA-N	402.403	-0.147	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CCCS3(=O)=O)CCO2)C1	1839779856	QYKOHOSAWCGRMF-KSSFIOAISA-N	413.496	-0.430	30	20	HBED	
COC(=O)[C@@H]1CC[C@H](C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)C1	1840039753	GZPCRGOKHHUJEB-MDOVXXIYSA-N	422.434	-0.880	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)CS(C)(=O)=O)C2)C1	1840157185	HNUGZLUTQSLHDZ-XEZPLFJOSA-N	408.542	-0.558	30	20	HBED	
CC(=O)NCC(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)S)CCO2)C1	1840157204	HVTRGZRDWOVJMX-SCLBCKFNSA-N	401.529	-0.077	30	20	HBED	
C[C@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)c1ccccn1	1840504174	HJNTYUQHFLTNAJ-YWZLYKJASA-N	401.419	-0.271	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)Cn1cc(C)c(O)nc1=O	1847265173	PLKZBQIOXMZTBE-VQGNRHNMSA-N	415.450	-0.682	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)NCC(F)(F)F)cc1	24071940	WNBHEGBOTPFVMW-UHFFFAOYSA-N	422.341	-0.232	30	20	HBED	
C=C(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](S(=O)(=O)NCC)C1	460950136	OTLXHUWSFVOLHM-CHWSQXEVSA-N	420.561	-0.018	30	20	HBED	
COC(=O)C[C@@H]1CN(C(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)CCO1	494265753	RPFLBBRESPHYFY-OAHLLOKOSA-N	412.406	-0.073	30	20	HBED	
C[C@H](O)C(=O)N1CCN(C(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)CC1	498670327	CSGADPMNOWIHKM-ZDUSSCGKSA-N	411.422	-0.812	30	20	HBED	
CCn1nccc1C=c1sc(=C(C#N)C(=O)NCCOC)n(CCSC)c1=O	512721574	WOIALUDORNERIU-UHFFFAOYSA-N	421.548	-0.245	30	20	HBED	
CCn1cc(-n2c(=C(C#N)C(=O)NCCOC)sc(=Cc3ccccn3)c2=O)cn1	523183099	QUGGMXJDVOMQPL-UHFFFAOYSA-N	424.486	-0.224	30	20	HBED	
CN1CC[C@](O)(CNC(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3Cl)n2)C1	545877959	AQJDZYINOOZVAP-SFHVURJKSA-N	402.842	0.519	30	20	HBED	
CS(=O)(=O)N1CCC[C@@H](NC(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1	561401371	PYHXCAXZHYPYNV-CYBMUJFWSA-N	400.482	-0.623	30	20	HBED	
CCOC(=O)CNC(=O)[C@@H]1COCCN1CCS(=O)(=O)c1ccc(C#N)cn1	579052105	CJFXEVOBRWMKQJ-AWEZNQCLSA-N	410.452	-0.893	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1	610798647	KSDDZDNKFQNTGR-GXTWGEPZSA-N	414.509	-0.235	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)NCc2ccccc2Cn2cccn2)CC1	728571217	ZAEQKEMRTPRCGF-UHFFFAOYSA-N	408.506	-0.085	30	20	HBED	
C#CCNC(=O)CN1CCN([C@@H](C)C(=O)NCc2ccc(C(=O)OC)cc2)CC1	728572399	BZSDYYGAESPNQD-INIZCTEOSA-N	400.479	-0.155	30	20	HBED	
O=C(NCCN/C(O)=C1\N=CC=CC1=O)Nc1ccn(CCN2CCOCC2)n1	743169111	OVHMZQNJEAOLAS-WUKNDPDISA-N	403.443	-0.137	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(c3nc(C)cc(C)n3)CC2)c1=O	782941704	SBXWOVYYJLTEJX-UHFFFAOYSA-N	413.482	-0.270	30	20	HBED	
CCOC(=O)CON=C(C(=O)N[C@H]1CCN(CC(F)(F)F)C1=O)c1cc[nH]n1	789978884	DPMUUAHYLGAKCH-JTQLQIEISA-N	405.333	-0.027	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1CCOC	795186931	GDNNQMKYANLBOD-UHFFFAOYSA-N	419.507	-0.746	30	20	HBED	
CCc1nc(C=c2sc(=C(C#N)C(=O)NCCOC)n(CCOC)c2=O)cs1	920395361	OOYYYDZPRJVVCD-UHFFFAOYSA-N	422.532	-0.159	30	20	HBED	
C[C@H](C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC(=O)O)C2)N1CCN(C)CC1	1780641955	JYYMNZOAOALTEM-CBGDNZLLSA-N	420.510	-0.776	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@]2(CN(C(=O)CN(C)C(=O)C(=O)O)CCO2)C1	1781398235	NPEGOBWWBXVWBQ-ACJLOTCBSA-N	412.443	-0.840	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CN2C(=O)C=CC2=O)C1	1782311865	NEXZHCIWRRKIQA-WHSLLNHNSA-N	417.462	-0.536	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H]3CCCS3(=O)=O)C2)C1	1782959399	OBWSNIOIKINFNQ-YZVOILCLSA-N	414.524	-0.033	30	20	HBED	
C[C@H](NC(=O)c1ccccc1)C(=O)N1CC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1785563089	WPVZJQNWUAFHCR-YCRPNKLZSA-N	413.430	-0.277	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCCCN1C)C2	1792484763	OWWDZHQJDDVBPB-UGWWGFDHSA-N	404.511	-0.081	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCOCC1)C2	1797812177	ZVLYHUMFVNOAJB-FQWVCGABSA-N	424.498	-0.563	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1[nH]cnc1-c1cccnc1)C2	1800777838	IQQJGCLMCJFCQM-XOIINTDNSA-N	409.402	-0.237	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CNC(=S)NCC	1801239685	QKVKKEJUJARHNY-MQRSDUHLSA-N	407.540	-0.033	30	20	HBED	
C=CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)NS(=O)(=O)CC)CCO2	1831330264	VJGFXMNRFAFVAP-RHSMWYFYSA-N	403.501	-0.653	30	20	HBED	
Cc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)nc1C	1833695438	MKZVJHNCUGKNBL-HXUWFJFHSA-N	401.419	-0.144	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCOCC3)CCO2)C1	1835392693	FRYOQODGAOQTOJ-YLJYHZDGSA-N	411.499	-0.634	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccccc3C(=O)OCCO)C2)C1	1839809110	QWCMJSMGGOGHRU-OAQYLSRUSA-N	416.430	-0.461	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](S)C(C)C)C2)C1	1839873694	GSPNUMIXSBRCPQ-DDUZABMNSA-N	401.529	-0.078	30	20	HBED	
CN(C)c1cccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840043073	GTHASNJGWIQUMZ-NRFANRHFSA-N	415.446	-0.089	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCn3ccnn3)CCO2)C1	1840445762	LCEBKBJMJYVTEL-QFBILLFUSA-N	405.455	-0.837	30	20	HBED	
C[C@H](C#N)c1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H](N)CN)C3)C2)c1	1840714423	RZHCBVLKHHNZMR-YWMUFLPLSA-N	415.494	-0.330	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CCCC12CN(C(=O)[C@@H](O)N1CCOCC1)C2	1846979542	BRARCWVQHDHFCZ-LJQANCHMSA-N	414.462	-0.209	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)CCO1	409528766	JGFMAZYRAZXAES-INIZCTEOSA-N	411.459	-0.149	30	20	HBED	
C=CCNC(=O)Cc1noc(-c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)n1	445354493	ZHRVLRTUKSXZCL-UHFFFAOYSA-N	405.436	-0.298	30	20	HBED	
CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1	481514675	BKCKXKKUFOELEW-WFASDCNBSA-N	421.479	-0.922	30	20	HBED	
COC(=O)CCN1CC[C@@H](NC(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)C1=O	499802805	WUUHNZCDLPDBOH-ZIAGYGMSSA-N	415.454	-0.268	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CCN(c3ncccc3C(N)=O)CC2)n(CCC#N)n1	525859190	CXYNJSSMLIRTHR-UHFFFAOYSA-N	410.438	-0.114	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)Cc2ccc(S(=O)(=O)NCC)cc2)CC1	759833188	WJTRRKLFQHIXSL-UHFFFAOYSA-N	420.535	-0.189	30	20	HBED	
C=Cn1cc(C=c2sc(=C(C#N)C(=O)NCCC)n(CC(=O)N(C)C)c2=O)cn1	772302878	LNLRDJORZQRIED-UHFFFAOYSA-N	414.491	-0.676	30	20	HBED	
N#Cc1cc(C(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)ccc1F	791331313	UMEFDIWHQDMXTN-CQSZACIVSA-N	415.468	-0.028	30	20	HBED	
CN(C)c1c(C=NNc2ccccc2S(=O)(=O)N(C)C)c(=O)n(C)c(=O)n1C	793191873	OLMAGAUHBJEHDF-UHFFFAOYSA-N	408.484	-0.154	30	20	HBED	
CN(C)S(=O)(=O)N1CCN(CC(=O)[C@@H](C#N)c2nc(O)c3ccccc3n2)CC1	917098764	RGPGYYUDFWSFIV-CQSZACIVSA-N	418.479	-0.064	30	20	HBED	
CC[C@@H](NC(N)=O)C(=O)N1CCO[C@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1779063025	NENJRNIOQHFXCI-IERDGZPVSA-N	420.510	-0.038	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1779100296	UKGWLTZLGCTNLE-UJCJRTGGSA-N	410.471	-0.143	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)c3nccnc3C(N)=O)C2)C1	1779872994	KPNSGVNJHHYDPP-BFUOFWGJSA-N	401.423	-0.943	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@]2(CCN(C(=O)c3nccnc3C(N)=O)C2)C1	1779873554	RECQVFQQJVPXRC-KDOFPFPSSA-N	407.496	-0.027	30	20	HBED	
C#CCCCC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CN(C)C(=O)C(=O)O)C1	1781542689	UCWQYAVXFFOYCK-FOIQADDNSA-N	407.467	-0.153	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](Cc3cnc[nH]3)NC(C)=O)C2)C1	1784374336	RRMYHKILFJCKDA-YLJYHZDGSA-N	401.467	-0.300	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCOC3)C2)C1	1829773448	JWLPJKCTVKMMQD-KIOMOSBCSA-N	407.467	-0.662	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CCC(=O)NC1)CCO2	1829945331	CBOSNJGVWILDSQ-UWJYYQICSA-N	423.510	-0.048	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCc3cnc[nH]3)CCO2)C1	1832804864	LAILCECIQXZSEW-OXQOHEQNSA-N	404.467	-0.163	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3noc(C)n3)CCO2)C1	1832920800	KNUOSZRAGKJUQH-LIRRHRJNSA-N	408.455	-0.032	30	20	HBED	
C#CC(=O)N1CCC(N2CCC(NC(=O)c3n[nH]c4c3CS(=O)(=O)C4)CC2)CC1	1834913404	MNUKGSVQKZWETB-UHFFFAOYSA-N	419.507	-0.344	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCN1CCN(C)CC1)CCO2	1835408011	XNLSVFGNMCNUFH-OAQYLSRUSA-N	406.527	-0.506	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(COCCN(C(=O)Cn3ccnc3)C2)C1	1837440973	JOMSOYDWBVLVCB-XLKWYTADSA-N	418.498	-0.189	30	20	HBED	
O=C1CC(C(=O)N2CCOC[C@]3(CN(C(=O)/C=N/O[C@@H]4CCCCO4)CCO3)C2)C1	1837532219	AOBSCYXEERITOQ-XLKFECATSA-N	423.466	-0.049	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)ON=C(C)C)C2)C1	1837701591	SHAQVUAEQBMLIY-QINHECLXSA-N	424.498	-0.066	30	20	HBED	
C[C@H](Cn1ccnc1)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044193	PQJPLSHMATXVGD-DNVCBOLYSA-N	404.423	-0.936	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)c1cc3n(n1)CCNC3=O)C2	1841053900	NQRBMTRRITWQHN-PLNGDYQASA-N	412.450	-0.698	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCCC12CN(C(=O)C#CC1(O)CCCCC1)C2	1844158447	UFEPSSLLSLKPKR-MRXNPFEDSA-N	407.467	-0.047	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CCCC12CN(C(=O)CN1C(=O)CNC1=O)C2	1846981895	MVLZHORGGKIGQY-UHFFFAOYSA-N	411.418	-0.308	30	20	HBED	
CN(CC(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1)S(=O)(=O)c1ccc(C#N)cc1	139131052	IZISKPGQEBSOPU-CQSZACIVSA-N	414.509	-0.281	30	20	HBED	
N#Cc1ccc(NCC(=O)N2CCC(NS(=O)(=O)NCC(F)(F)F)CC2)nc1	440026304	YCPUFNRUUNBWDG-UHFFFAOYSA-N	420.417	0.342	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@@H]1CS(N)(=O)=O	482182143	SKWVNSQVFJYYPY-DGCLKSJQSA-N	400.482	-0.495	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)NCCN2C(=O)CNC2=O)CC1	500841352	QQMSPKVJHSBUDC-UHFFFAOYSA-N	420.451	-0.874	30	20	HBED	
Cn1c(=O)c2c(ncn2CCN2C[C@H](C#N)[C@]3(C2)C(=O)Nc2ccccc23)n(C)c1=O	513672140	OMRODGTYDWSSNV-ZSEKCTLFSA-N	419.445	-0.221	30	20	HBED	
C=C(C)[C@H](CC(=O)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1)OCC	535889554	YCUFNKNATLKILP-HOTGVXAUSA-N	401.529	-0.195	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCCOc2ccc(S(C)(=O)=O)cc2)C1=O	582258799	JSEDLJFYLNYPMU-MRXNPFEDSA-N	423.491	-0.170	30	20	HBED	
COCCN1CC[C@@H](NC(=O)C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)C1	588094783	IMOXGXMAFWKDFU-OAHLLOKOSA-N	416.482	-0.091	30	20	HBED	
CCOC(=O)C(=O)N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	765568161	MIYRWSJKUACXOB-ZDUSSCGKSA-N	422.463	-0.541	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN([C@@H]2CCCN(C)C2)CC1)c1cc[nH]n1	772281432	CLJWXXVAMGDYKE-OAHLLOKOSA-N	406.487	-0.068	30	20	HBED	
CNC(=O)[C@H](C)NC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1	815753185	VOKBSBNILQSAHU-FRUQYNCGSA-N	409.468	-0.311	30	20	HBED	
CS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@](F)(C#N)C1	1770336927	KCIWEBMBINZMQL-BXUZGUMPSA-N	405.477	-0.333	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)[C@@H]3ON=C(c4ccccc4)O3)C2)C1	1778874057	GJCDCGKHTPQAKO-VQTJNVASSA-N	413.386	-0.361	30	20	HBED	
C[C@H](C(=O)N1CC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1)N1CCN(C)CC1	1781099868	ZPTJNLDWUKAFKL-IIBYNOLFSA-N	414.510	-0.034	30	20	HBED	
COc1ccc(OCC(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)cc1	1783554611	CCVUABRZVWFXJP-HXUWFJFHSA-N	402.403	-0.008	30	20	HBED	
CC(C)[C@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3C(=O)C=CC3=O)C[C@@H]21	1784542118	ZARKXARGPGQQCE-NUXNZHGMSA-N	409.508	-0.155	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3C(=O)CNC3=O)C[C@@H]21	1788570443	SPFYYYZSQNBNSA-AJNGGQMLSA-N	422.482	-0.909	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCNC(C)=O)[C@H]2C1	1790872059	XHLRVRZTEWYKEA-YPHDOGSUSA-N	406.483	-0.649	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nc[nH]c1[N+](=O)[O-]	1796403704	OUMYVDYTVIBASD-JFOCVIJASA-N	418.410	-0.621	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCc1nc(N)n[nH]1	1797624915	ITMPPUKRVMXSGX-OQMKEHIESA-N	406.487	-0.518	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)OC(=O)OCC	1800227495	KZNMDMMEFVVJAY-ANXROHHTSA-N	423.466	-0.004	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CSC(=N)N)CCO2)C1	1835514013	VJBLTMAVGWTYDL-CXAGYDPISA-N	415.516	-0.130	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)CS(C)(=O)=O)C2)C1	1837396461	DCAHQPQYLWBUGW-KSSFIOAISA-N	418.512	-0.940	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)n3ccnn3)C2)C1	1837403948	WQUDOTSXGOGMQL-TWOQFEAHSA-N	421.498	-0.131	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCNC3=N)C2)C1)C(F)(F)F	1839892535	RTEVSGAZSJZCKJ-MRXNPFEDSA-N	419.404	-0.599	30	20	HBED	
COC(=O)CSCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)S)CCO2	1840157370	MXTCVCNKVDNUFV-BLLLJJGKSA-N	406.526	-0.333	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCNC3=N)C2)C1	1840292502	USDIOMIFDZDHPO-FQEVSTJZSA-N	405.499	-0.524	30	20	HBED	
C=CCC(=O)N1CC2(CCCN2C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1	1841985263	MCTZYECXRZQHRS-UHFFFAOYSA-N	400.439	-0.787	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](CCO)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)C#CC(=O)O	1847644303	SPCZWQOYLGSSRL-RDBSUJKOSA-N	409.439	-0.448	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)/C=N/N1CCCCC1	1847783848	AJVOWFVYCMKMCM-UEJARYQDSA-N	413.544	-0.012	30	20	HBED	
COC(=O)[C@H](O)C1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1	438201805	LYBBWSFRPVAWBT-QGZVFWFLSA-N	409.464	-0.049	30	20	HBED	
CN(C)CCCN(CCC#N)C(=O)C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C	438756004	TYPNHGWFVPNECH-UHFFFAOYSA-N	415.454	-0.735	30	20	HBED	
CCN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)[C@H]1CCNC1=O	440957729	MJYMCKZRSGEWLF-INIZCTEOSA-N	419.507	-0.398	30	20	HBED	
CCOC(=O)[C@@](C)(O)CNC(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2F)n1	441341986	WQROLBYIQROKHM-SFHVURJKSA-N	403.370	0.252	30	20	HBED	
Cn1nccc1NC(=O)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	448484869	VTUYSKPYCHGRAK-UHFFFAOYSA-N	402.436	-0.237	30	20	HBED	
N#C[C@]1(NC(=O)CNS(=O)(=O)c2c[nH]c(C(N)=O)c2)CCc2ccccc2C1	474662347	WDVWWJZSIYBSSR-SFHVURJKSA-N	401.448	-0.041	30	20	HBED	
N#Cc1cccc(N2CCN(C(=O)c3ccc(S(=O)(=O)NCC(N)=O)o3)CC2)n1	546903245	AOTNJQUEWSTLPN-UHFFFAOYSA-N	418.435	-0.728	30	20	HBED	
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)NCCn2cnc(C#N)n2)C1	567035238	YJBCLFKBIQDMOV-ZDUSSCGKSA-N	406.472	-0.293	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(Cl)s2)c(=O)n1CC(N)=O	608911184	PCWLJGCKMSQKTI-UHFFFAOYSA-N	408.892	-0.085	30	20	HBED	
CNS(=O)(=O)[C@H]1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)C1	611003428	BJPWEWKZSMSPNT-RISCZKNCSA-N	400.482	-0.625	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CCC[C@]23NC(=O)NC3=O)cc1	744625264	NAXSTTMUAIPQFD-UGSOOPFHSA-N	404.448	-0.294	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)N[C@H]2CNC(=O)C2)cc1	784869505	XOVVVASAJCATBF-VSQRLNRTSA-N	407.452	-0.557	30	20	HBED	
CCN1CCN(C[C@@H](C)CNC(=O)C(=O)NCCNc2ncccc2C#N)CC1	787760876	VYIJJKUZSTYFSS-INIZCTEOSA-N	401.515	-0.129	30	20	HBED	
COCCN1C[C@@H](C(=O)OCC(=O)N2CCN(c3oc(C)nc3C#N)CC2)CC1=O	915386494	SGYABVDOIIFKCE-AWEZNQCLSA-N	419.438	-0.459	30	20	HBED	
N#Cc1cccc([C@@H](O)CN2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)c1	1191754498	VNUAOLKVDNSLBV-ROUUACIJSA-N	406.508	-0.487	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(O)CCOCC2)CCO1	1316541026	QUSYPSURUIGYSX-UONOGXRCSA-N	411.484	-0.550	30	20	HBED	
N#C[C@H]1CN(c2nnc(-c3ccccn3)n2C[C@]2(O)CCS(=O)(=O)C2)CCO1	1771537331	MFGRSVRHOLVARY-SUMWQHHRSA-N	404.452	-0.382	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CC[C@@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1779315594	LIBGBVXBWBLTKH-IDESXIGUSA-N	420.466	-0.321	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@@H]3NC(=O)NC3=O)[C@H]2C1	1785149004	AWOQJXFWQJPCAO-QTVXIADOSA-N	408.455	-0.845	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3nccn3C)[C@H]2C1	1786164724	GXJIOBMPBFPHGM-PVPAMPSESA-N	401.467	-0.128	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#Cc1ccccc1	1795276155	JGJCNGNAKZPOJD-JTJHWIPRSA-N	413.474	-0.221	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(C#N)CC1	1795411161	XQFXWNOHZCLVMX-QKPAOTATSA-N	407.423	-0.625	30	20	HBED	
O=C(CN1CCCC1=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2	1795451136	WRNMMLHFEHIOLR-UPHUGPLXSA-N	417.506	-0.103	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1c[nH]c(=O)cn1)C2	1797815749	VCBNISLNNFXVOK-JJIIDMJWSA-N	419.438	-0.498	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812874473	WIMILYBJAQJMSM-KBXCAEBGSA-N	407.448	-0.390	30	20	HBED	
O=C(O)C#CC(=O)NC[C@H]1CCN(C(=O)CSCC(=O)O)[C@H]1c1cccnc1	1812882883	SKKXVWZCHITSLN-ACJLOTCBSA-N	405.432	-0.007	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830057461	FHEZKVPHMDVVMQ-HNAYVOBHSA-N	410.471	-0.856	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)N(C)C)C2)C1	1831419679	OOCFYCLXKKNXLN-KXBFYZLASA-N	412.487	-0.695	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3nnc(C)o3)C2)C1	1831424912	NUKBHVYAGFMFRD-KUHUBIRLSA-N	408.455	-0.032	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CC(=O)N(C3CCCC3)C1)CCO2	1832359233	ANKIAPHCUPFHPB-IIBYNOLFSA-N	403.479	-0.133	30	20	HBED	
CN1N=C(C(=O)N2CCO[C@]3(COCCN(C(=O)C(C)(C)C#N)C3)C2)CCC1=O	1832369578	GHAITCATVKISHF-LJQANCHMSA-N	405.455	-0.399	30	20	HBED	
O=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#Cc4ccccc4)C3)C2)=NN1	1837360674	WYYKGMQFVVEOGQ-OAQYLSRUSA-N	410.430	-0.630	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1840170562	NVIYKSBPCSXJFH-HXUWFJFHSA-N	403.435	-0.829	30	20	HBED	
O=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)/C=N/O[C@@H]4CCCCO4)C3)C2)C1	1840833148	NDQYNCZBCFXAFJ-XLKFECATSA-N	423.466	-0.049	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N1CCCC12CN(C(=O)C#CC(=O)O)C2	1847089259	PGCIJMUONUFXOY-LBPRGKRZSA-N	422.438	-0.954	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1S(=O)(=O)c1cccc(S(N)(=O)=O)c1	465500462	RVXDFRWJIYQCIM-GFCCVEGCSA-N	422.492	-0.105	30	20	HBED	
CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1	481514674	BKCKXKKUFOELEW-SWLSCSKDSA-N	421.479	-0.922	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@H]1CCN(S(C)(=O)=O)C1	510490735	JHGDYUDPXXLLIN-TZMCWYRMSA-N	414.509	-0.377	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@@H](O)[C@H]2CCOC2)cc1	523069597	LWWZFVIVMFWPOZ-XJKSGUPXSA-N	411.480	-0.055	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)N2CCCC2)sc(=Cc2ccnn2C)c1=O	523078796	SMEDBBGVRZEJGJ-UHFFFAOYSA-N	401.492	-0.195	30	20	HBED	
CCN(CC(=O)NC(C)C)C(=O)COC(=O)CNS(=O)(=O)c1cccc(C#N)c1	769815901	UOVQKDRUGHXLFB-UHFFFAOYSA-N	424.479	-0.247	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)C(=O)Nc1cccc(S(=O)(=O)NC)c1C	783350195	GHOGXCGFYLVGRQ-UHFFFAOYSA-N	403.482	-0.441	30	20	HBED	
C=CCNC(=O)NC(=O)COC(=O)c1ccccc1S(=O)(=O)N1CCOCC1	915004050	FGBWFELOOLRCJX-UHFFFAOYSA-N	411.436	-0.124	30	20	HBED	
Cn1c(=O)ccn(CC(=O)NS(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)c1=O	918538535	IQCGUUUSXHCZFX-UHFFFAOYSA-N	416.337	-0.057	30	20	HBED	
C=CCNC(=O)c1cccc(S(=O)(=O)NCC2(O)CCS(=O)(=O)CC2)c1	1325683736	HKMFIBNYVKSNHM-UHFFFAOYSA-N	402.494	-0.180	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)/C=C/C(=O)NCc3ccco3)C2)C1	1779211812	SVAXZCNFPCVQMX-WUUFJKRQSA-N	415.402	-0.630	30	20	HBED	
C#CCCCC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@H](O)N1CCOCC1)C2	1782193540	YERUQWBVTMQSPU-SLYNCCJLSA-N	407.511	-0.046	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1784114966	GIKIDKVUOXXJIZ-VBKZILBWSA-N	405.451	-0.686	30	20	HBED	
C[C@@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCS(=O)(=O)CC3)C[C@@H]21	1791260100	HRPQJSRRHUVFGR-QPSCCSFWSA-N	419.569	-0.985	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1cc(C)c(O)nc1=O)C2	1793362355	NMGPUWGONLFJJR-PNBKFKSVSA-N	420.466	-0.562	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)CS(C)(=O)=O)C2	1797706619	KDJXIPURFZZKGI-RBZJEDDUSA-N	416.540	-0.170	30	20	HBED	
C=CC[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(=O)n3[nH]cnc3n1)C2	1800490933	XMTVHGWBFCJMFT-NFFDBFGFSA-N	400.439	-0.167	30	20	HBED	
O=C1C[C@@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/O[C@H]2CCCCO2)C3)CCN1	1801066710	BFLFRCPTJLELAK-WHFOXSOYSA-N	422.482	-0.369	30	20	HBED	
O=C(CCn1cncn1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1801261138	XQQZNFSFWZXTKN-PMCCCXDYSA-N	420.470	-0.213	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3ncccn3)C2)C1	1831388436	YLVPBWXZULUXGR-JXFKEZNVSA-N	402.451	-0.486	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CSc1ccncc1)CCO2	1832710068	GQYTWFZHNDVNSQ-LJQANCHMSA-N	419.459	-0.282	30	20	HBED	
Cn1nc(C(=O)N2CCO[C@]3(COCCN(C(=O)c4cc(C#N)c[nH]4)C3)C2)cc1O	1833406805	HKJNICRBIXIECM-IBGZPJMESA-N	414.422	-0.291	30	20	HBED	
NC(=O)CC[C@H](N)C(=O)NC1CCN(C2CCN(C(=O)C#CC3CC3)CC2)CC1	1834672139	CZLOWSXIOPUENL-SFHVURJKSA-N	403.527	-0.436	30	20	HBED	
CN(C)C(=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)ccc3F)C2)C1	1835435860	VBDAMVWZILAULT-HXUWFJFHSA-N	418.425	-0.144	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2CCOC[C@@]3(CN(C(=O)CNC(=N)N)CCO3)C2)c1	1835575571	QIMAPDODAGUWJP-HXUWFJFHSA-N	414.466	-0.580	30	20	HBED	
Cn1ccnc1C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835673173	XYRFLIHPCQSGNS-HXUWFJFHSA-N	418.498	-0.228	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CC[C@@H](N)C(N)=O)CCO2	1835750424	WJIMKYNPKWQNTQ-OXQOHEQNSA-N	408.499	-0.771	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)/C=C(\C)NC(C)=O)CCO2)C1	1839645189	AWGGMMWKNXADCR-QWSHPKPYSA-N	407.467	-0.479	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)COc3ccc(C(=O)OC)cc3)C2)C1	1839811716	KPJRLPSUOHOANA-OAQYLSRUSA-N	416.430	-0.058	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCc4ccoc4C3)C2)C1	1840040411	ZJLDHQZBWTXIJE-IIBYNOLFSA-N	416.430	-0.071	30	20	HBED	
C=CCC(=O)N1CCO[C@@]2(COCCN(C(=O)CS(=O)(=O)N3CCCC3)C2)C1	1840173069	ALESDCKNPVHUKU-SFHVURJKSA-N	415.512	-0.556	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)COc3ccc(O)nn3)C2)C1	1840844523	ZYJYCOVPZUQIOO-IBGZPJMESA-N	404.423	-0.569	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)OCC(=O)N[C@](C)(C#N)C2CC2)n(C)c1=O	16162298	AOYBBFKVEUMCLG-GOSISDBHSA-N	402.411	-0.825	30	20	HBED	
CCOC(=O)[C@H]1CCCN(C(=O)CN(C)S(=O)(=O)N(CCC#N)CCOC)C1	410141318	LYTRNRLRODRPCA-HNNXBMFYSA-N	418.516	-0.173	30	20	HBED	
Cc1nsc(N2CCN(C(=O)CNS(=O)(=O)c3cn(C)c(C)n3)CC2)c1C#N	461200168	URLMBJRWZRBHFP-UHFFFAOYSA-N	423.524	-0.008	30	20	HBED	
C=CCn1c(C(=O)N2CCCC2)nnc1N1CCN(CC(=O)NCCOC)CC1	508845801	DCCMAHJOPFJWOV-UHFFFAOYSA-N	405.503	-0.415	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1C1CCN(C)CC1	516832378	UBQHQLOWWYRPEH-UHFFFAOYSA-N	412.519	-0.285	30	20	HBED	
C[C@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC[S@]1=O	523559456	XUWOCPMUCOSKEY-KUNJGFBQSA-N	424.548	-0.156	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCO[C@@H](C(=O)NC)C2)cc1	542897163	AQIUZKSTLZTDJA-OAHLLOKOSA-N	424.479	-0.595	30	20	HBED	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCC#CCO)CC2)cc1	555590206	XWEFMEFAXQTBBO-UHFFFAOYSA-N	407.492	-0.280	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)Nc2ccc(CN3C(=O)CNC3=O)cc2)C1=O	578481796	NKCIOEMSWANCSW-OAHLLOKOSA-N	413.434	-0.078	30	20	HBED	
C#CCOc1ccc(C(=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1	741697612	ZFPZECCOZQPHHK-KRWDZBQOSA-N	419.503	-0.240	30	20	HBED	
O=C(NCCN/C(O)=C1\N=CC=CC1=O)NCCNS(=O)(=O)c1cccs1	747410717	MKYWGQPENGYWSF-BUHFOSPRSA-N	413.481	-0.148	30	20	HBED	
CS(=O)(=O)N1CC[C@H](CNC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1	753275871	UYEJFFJPEZMBLG-LLVKDONJSA-N	400.482	-0.877	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2ccc(N3CCCC3)nc2)c(=O)n1CCOC	758558161	LOTFIAJFFKVILS-UHFFFAOYSA-N	413.503	-0.200	30	20	HBED	
C#CCCCS(=O)(=O)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1	804950198	RHSBTPUVYNVKLP-UHFFFAOYSA-N	400.526	-0.134	30	20	HBED	
C=CCNC(=O)[C@@H](C)N1CC(n2cc(CNC(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)nn2)C1	1107187093	NTSLWTLXEZCRBR-XTENKEOPSA-N	400.483	-0.135	30	20	HBED	
CS(=O)(=O)CCC(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779020639	RSOXFYXKCROWHJ-UIMCMNAESA-N	414.528	-0.277	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@]2(CN(C(=O)[C@H](O)N3CCOCC3)CCO2)C1	1781397005	SWWKOYUWJYXWOH-HHXXYDBFSA-N	412.487	-0.732	30	20	HBED	
C=CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN(C)C(=O)C(=O)O)C[C@@H]21	1784505992	XBFACSVZSLVQNJ-QPSCCSFWSA-N	411.455	-0.900	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](S)C(C)C)[C@H]2C1	1784536322	RRUCZMHMPZJANF-YGJAXBLXSA-N	417.528	-0.015	30	20	HBED	
C[C@@H](CC(N)=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C(C)(C)NCCC#N)C[C@@H]21	1784594573	SZVFIFYTIMZLSM-VGWMRTNUSA-N	407.515	-0.241	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CC[C@@H](N)C(N)=O)[C@H]2C1	1786890930	OJKZNWBAKHXZPT-CWVYHPPDSA-N	411.503	-0.640	30	20	HBED	
O=C(C#CC1(O)CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CNC(=O)C3)C[C@@H]21	1788637464	UBHZQRDVGGTOGM-XSLAGTTESA-N	417.506	-0.199	30	20	HBED	
C#CCCCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN(CCO)CCO)[C@H]2C1	1790911479	AFBFZDJNKCWAFH-FHWLQOOXSA-N	409.527	-0.554	30	20	HBED	
CC#C[C@H](CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(O)O)c1ccc(O)cc1	1792800576	RJKUYLHYZFEZIC-OAFZBRQQSA-N	402.447	-0.211	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@H]1CCc2nc(NC(=O)[C@H](O)N3CCOCC3)sc2C1	1819875968	CRBGLXRRHKTNDV-VBHSOAQHSA-N	422.507	-0.256	30	20	HBED	
COC(OC)C(=O)N1CCO[C@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1831032910	AVVLHNIYHRLMIT-LKQKOTCASA-N	409.439	-0.226	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CSCC(=O)O)C2)C1	1831402365	WQPDYMXAIQUBNP-RDTXWAMCSA-N	414.480	-0.701	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3nc[nH]c3[N+](=O)[O-])C2)C1	1831426047	FHDUXJVVSXRPJL-ACJLOTCBSA-N	423.426	-0.021	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H]4CNC(=O)O4)C3)C2)cc1	1838949869	ZLUNZMUJHJKYHK-OXJNMPFZSA-N	414.418	-0.263	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CCc3ccc(O)nn3)CCO2)C1	1839651421	DCABUCXQPYEQLT-FZKQIMNGSA-N	410.496	-0.111	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3sc4nccnc4c3N)C2)C1	1839807743	KHOWIYOIJRAHQX-SFHVURJKSA-N	401.448	-0.023	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3C(=O)C=CC3=O)CCO2)C1	1840263988	BYCGKCUJWDYGJE-QRWLVFNGSA-N	405.451	-0.420	30	20	HBED	
COCCN1CCC(NC(=O)C(=O)N2CCN(c3cc(C#N)ccn3)CC2)CC1	477611189	AQGFDLVDIAIPPW-UHFFFAOYSA-N	400.483	-0.171	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC1CCN(S(C)(=O)=O)CC1	480113183	BQOSHPKLNMCRJK-LBPRGKRZSA-N	414.509	-0.235	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC[C@@H]1CS(N)(=O)=O	482170293	MIZXFGKDVYUVCJ-DGCLKSJQSA-N	400.482	-0.495	30	20	HBED	
C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(S(=O)(=O)CC)CC1	508809639	MNXOBAVIPIALCY-LBPRGKRZSA-N	406.534	-0.454	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2cccc(Cl)c2F)c(=O)n1CC(N)=O	531842511	XGJGNYQHJRWTRS-UHFFFAOYSA-N	420.853	-0.031	30	20	HBED	
COc1ccsc1C=c1sc(=C(C#N)C(=O)NCC(C)C)n(CC(N)=O)c1=O	532448460	PHQSPWAPCOHJLV-UHFFFAOYSA-N	420.516	-0.260	30	20	HBED	
Cc1ccc(S(=O)(=O)NC2CN(S(=O)(=O)N3CCO[C@@H](C#N)C3)C2)cc1	572417261	CJFSKVKAPRIYPB-AWEZNQCLSA-N	400.482	-0.573	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)NCCCN(C)S(C)(=O)=O	612200464	QLRHCQDQDUETOT-UHFFFAOYSA-N	412.468	-0.080	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)C2CCC(NC(=O)COCCOC)CC2)CC1	728530935	ZYNKAMZNYFHRQK-UHFFFAOYSA-N	422.526	-0.782	30	20	HBED	
N#Cc1ccc(NCCNC(=O)C(=O)Nc2cc(F)cc(S(N)(=O)=O)c2)nc1	737098083	VEVLQCYNPOSLLD-UHFFFAOYSA-N	406.399	-0.093	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2ccc(C(=O)NC3CC3)cc2)c(=O)n(C)c1=O	771890244	FNLIOJASBMRZFJ-UHFFFAOYSA-N	405.436	-0.711	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2cc(O)ccc2Br)c(=O)n(C)c1=O	771891941	VZMATKKHFVQRAV-UHFFFAOYSA-N	417.241	-0.136	30	20	HBED	
C#C[C@H](NS(=O)(=O)CCCS(=O)(=O)N[C@H](C#C)[C@@H]1CCCO1)[C@@H]1CCCO1	799803819	TUZUOQJENPRKMC-YVSFHVDLSA-N	418.537	-0.423	30	20	HBED	
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)N1CCO[C@@H](C#N)C1	799998302	RHOFJXWIYLTVHC-KRWDZBQOSA-N	423.495	-0.137	30	20	HBED	
COC(=O)[C@@H](Cn1ccnc1)NC(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1	807281985	AOPGHKFJYMPPJX-SWLSCSKDSA-N	405.436	-0.220	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	887564428	NCLOTLWVZMPSEI-QWRGUYRKSA-N	414.440	-0.905	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(CCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1778855115	NVYBBPUJUWUXTO-IBGZPJMESA-N	420.470	-0.341	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CC[C@@]2(C1)CN(C(=O)[C@H](O)N1CCOCC1)CCO2	1779139503	WEQBFLADJZZKNE-DOXZCSRISA-N	420.466	-0.821	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)CN2CCNC2=N)C3)c1	1780178004	QSDTUVAVNGJWLN-OXQOHEQNSA-N	413.482	-0.146	30	20	HBED	
COc1ccc(CC(=O)N2CC[C@@]3(CN(C(=O)COCCO)CCO3)C2)c(C#N)c1	1781174088	MMBUSTDJEFYUQV-NRFANRHFSA-N	417.462	-0.052	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCC(=O)N3CCCC3)[C@H]2C1	1785002463	ZLHSHWPKSHFFGI-JYJNAYRXSA-N	405.451	-0.543	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc4n(n3)CCNC4=O)[C@H]2C1	1786260006	DJFMGHBJPHEGCI-ASHKBJFXSA-N	407.496	-0.462	30	20	HBED	
O=C1CC(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)/C=N/O[C@H]4CCCCO4)C[C@@H]32)=NN1	1788554596	HONKQTBRCRQIDN-SHDIIPQISA-N	421.454	-0.629	30	20	HBED	
C=CCOCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1C(=O)C=CC1=O	1793610877	AQSNPPRUYOGCPU-VPTLXERWSA-N	419.478	-0.126	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1ncccn1)C2	1795598278	NLDMIKAUEWGIEI-JLVBRIDZSA-N	400.483	-0.109	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CN(CCO)CCO)C2	1796046528	FRWOCONMWAGYPU-BJWYYQGGSA-N	409.531	-0.807	30	20	HBED	
CC[C@@H](NC(N)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2	1796320908	RGDXITQFCLSGSR-BQHJDYRTSA-N	405.455	-0.265	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccc(C#N)c1)C2	1797969964	YKFPDGVHDAAJLF-RDGPPVDQSA-N	414.462	-0.087	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)C#CC(=O)O)CC2	1820201693	UDRXUWHMKLVOBC-CMPLNLGQSA-N	408.436	-0.706	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)C3=COCCC3)C2)C1	1829773546	MNTPVXQVFAIPIS-QEVIJRNUSA-N	419.478	-0.005	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C)n(C)n3)C2)C1	1831391125	HSDRNUVAXQFIDN-JXFKEZNVSA-N	404.467	-0.163	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)n(C)n3)C2)C1	1831420601	YXAMBNPRCUCTLG-IFXJQAMLSA-N	408.455	-0.213	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)COCCOC)C2)C1	1831424084	CRCVQYXHGVESQQ-QFBILLFUSA-N	400.472	-0.303	30	20	HBED	
N#CCCC(=O)N1CCC(N2CCC(NC(=O)C[C@H]3NC(=O)NC3=O)CC2)CC1	1833761890	UEZIFPULPXIYJS-OAHLLOKOSA-N	404.471	-0.540	30	20	HBED	
Cn1cnc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C(C)(C)NCCC#N)C3)C2)n1	1833879720	LKUHUMSDUAERDP-IBGZPJMESA-N	419.486	-0.833	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3nc(C)no3)CCO2)C1	1836071309	IBVCBYLJPXAFKP-FOIQADDNSA-N	422.482	-0.050	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](N)CCC(N)=O)C2)C1	1837305504	CLJRMXDAQPCOBT-LLGFUMIMSA-N	422.526	-0.196	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3noc(C)n3)C2)C1	1837393125	KXHJZOJJIPPYEN-FOIQADDNSA-N	422.482	-0.050	30	20	HBED	
Cc1nccn1[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044045	JEHCBZWDEGCRNV-IFXJQAMLSA-N	404.423	-0.703	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)CNC(=O)OC)CCO2)C1	1840320691	VWGDQWDVRLFGQU-LIRRHRJNSA-N	413.471	-0.628	30	20	HBED	
COC(=O)[C@H]1CS(=O)(=O)CCN1CC(=O)Nc1c(C#N)cnn1-c1ccccc1	460405038	VTELCOAPYNGNQH-OAHLLOKOSA-N	417.447	-0.046	30	20	HBED	
N#CCN1CCN(C(=O)CC2(C(=O)N3CCN(CC#N)CC3)CCOCC2)CC1	485424748	VNGNCISDMNOCNV-UHFFFAOYSA-N	402.499	-0.491	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@H]1CC[C@@H](C(=O)N(C)C)O1	538229935	RZWPECKYKFVIRR-BJJXKVORSA-N	408.480	-0.023	30	20	HBED	
CCOC(=O)[C@@H]1CCCN(S(=O)(=O)NCCN/C(O)=C2/N=CC=CC2=O)C1	735083130	SOEPZBNCVGIJSX-DKASORFFSA-N	400.457	-0.378	30	20	HBED	
NS(=O)(=O)C[C@@H]1CCCCN1C(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	769580490	PKSQRKMWCHVFES-LBPRGKRZSA-N	414.509	-0.215	30	20	HBED	
N#Cc1ccc(S(=O)(=O)CCN2CCN([C@H]3CS(=O)(=O)C[C@@H]3O)CC2)cc1	1322949824	RPYDSYCGPDWOAU-IRXDYDNUSA-N	413.521	-0.893	30	20	HBED	
N#Cc1ccc(N2CC[C@H](N[C@@H]3CS(=O)(=O)C[C@H]3N3CCOCC3)C2=O)cc1	1473264611	VPFIZLHDNSEOQE-RCCFBDPRSA-N	404.492	-0.249	30	20	HBED	
CS(=O)(=O)C1(Cn2c(CN3CCCC3=O)nnc2N2CCO[C@H](C#N)C2)CC1	1620149872	UZGNGVZZYCEJHY-CYBMUJFWSA-N	408.484	-0.294	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)[C@H]3ON=C(c4ccccc4)O3)C2)C1	1778874058	GJCDCGKHTPQAKO-WOJBJXKFSA-N	413.386	-0.361	30	20	HBED	
C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O)CCO2	1783053379	ZYGDTJQFYFPRPH-MDOVXXIYSA-N	407.467	-0.323	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](O)NC(=O)OCC)[C@H]2C1	1788469577	OKVHRCKGPVDTLA-JLHDYFKBSA-N	413.471	-0.378	30	20	HBED	
C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3O)C[C@@H]21	1790793056	UBASLYNUQJJCKK-WOYTXXSLSA-N	421.494	-0.173	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCCC[C@@H]1C1CCN(C(=O)CN(CCO)CCO)CC1	1824494319	URJOKPHFNOUWFP-AZUAARDMSA-N	423.554	-0.069	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3nsnc3NC)C2)C1	1831386596	AWNACXRUZGEHTF-UGSOOPFHSA-N	423.495	-0.312	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)COc1ccc(F)cc1)CCO2	1834966386	DQWPAAREAQLBBO-FQEVSTJZSA-N	420.393	-0.251	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CS(C)(=O)=O)CCO2	1835251441	PFLLKUMAYKMDPX-INIZCTEOSA-N	406.526	-0.593	30	20	HBED	
Cn1nncc1C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835672626	FPSSSMCNTKETEB-IBGZPJMESA-N	419.486	-0.833	30	20	HBED	
CN(C)C(=O)C(=O)N1CCOC[C@@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837563302	VYQFXYBXEDYHDN-DKLCPLSMSA-N	406.439	-0.757	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837565290	RBNMFSMJIPADIA-AONXWLDDSA-N	420.466	-0.321	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)Cc4cnccn4)C3)C2)c1	1838733304	YDBNBNFMSVCWIE-FQEVSTJZSA-N	410.434	-0.011	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3C[C@H](O)CN3)CCO2)C1	1839078480	UWJACZGEDHYHFI-TWFHAPMSSA-N	407.511	-0.066	30	20	HBED	
CCNC(=S)NCC(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1839652437	DZKASPKJBDKMPZ-SFHVURJKSA-N	411.528	-0.523	30	20	HBED	
CC(C)c1nc(CC(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)no1	1840041040	LXTIOYZIFRRREB-LJQANCHMSA-N	420.422	-0.720	30	20	HBED	
CC(C)n1nccc1C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840042277	KKEQWMYRSLHBSE-IBGZPJMESA-N	404.423	-0.378	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(CC(=O)NC2CC2)CC1	410206110	JMOGYZSYXMUDFY-AWEZNQCLSA-N	419.507	-0.352	30	20	HBED	
CS(=O)(=O)N1CC(CNC(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)C1	427297262	SJFYZMDLLYVJRN-UHFFFAOYSA-N	420.426	-0.171	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cc(F)ccc2C(=O)OC)CC1	513253630	BTZVRMHJPCPCLP-UHFFFAOYSA-N	406.414	-0.003	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@H]1CC[C@@H](C(=O)N(C)C)O1	537131586	QAUWQFYKSXVOLT-BJJXKVORSA-N	408.480	-0.023	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)C(=O)NCCN3CCSCC3)C2=O)cc1	564606753	VKLMWMGYBUOBBC-QGZVFWFLSA-N	415.519	-0.060	30	20	HBED	
C=CCCCNC(=O)C(=O)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1	565443492	LQTQGJSNNBDNSP-GASCZTMLSA-N	402.517	-0.433	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(OCCC(=O)OC)cc2)CC1	728589323	AVEBRWRLCAHRKH-UHFFFAOYSA-N	423.491	-0.316	30	20	HBED	
CS(=O)(=O)CCn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2ccccc2)c1=O	729675001	QBQWJIIFOBMKIP-UHFFFAOYSA-N	417.512	-0.264	30	20	HBED	
CCOC(=O)CON=C(C(=O)N[C@@H]1C[C@@H](C)N(c2cnn(C)c2)C1=O)c1cc[nH]n1	772309948	BWRFQOYYTLHUGL-BXUZGUMPSA-N	417.426	-0.263	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CC(n3cc(C(=O)OC)nn3)C2)c1	779550213	UIHFTWDIHSOMND-UHFFFAOYSA-N	403.420	-0.327	30	20	HBED	
CCOCCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CCOC	838242632	LQLOOKXJMQOXSK-UHFFFAOYSA-N	419.507	-0.664	30	20	HBED	
CCCNC(=O)CN(C)C(=O)COC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	917228904	HNCXXMONUOAYAB-UHFFFAOYSA-N	410.452	-0.636	30	20	HBED	
CS(=O)(=O)CC1(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)CC1	1505128446	XJWNDPMSHAWQBS-STQMWFEESA-N	408.484	-0.217	30	20	HBED	
CN(CC(=O)N1CCO[C@]2(CCN(C(=O)c3ccc(C#N)cc3)C2)C1)C(=O)C(=O)O	1780699309	CHDPYXHMZZYFQU-HXUWFJFHSA-N	414.418	-0.455	30	20	HBED	
COc1ncccc1CCC(=O)N1CCO[C@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783556853	FEIXNIMJTIYTLE-FQEVSTJZSA-N	401.419	-0.059	30	20	HBED	
C=CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](O)NC(=O)OCC)C[C@@H]21	1784504535	RMUQOHGWEFLRRA-MDLJMBGESA-N	413.471	-0.378	30	20	HBED	
C[C@@H](NC=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C[C@@H]21	1789876662	FSIKYMUQCLMBQM-NWQNQJIBSA-N	410.471	-0.370	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1C(=O)CNC1=O	1794010871	UFFANYLXEGYVBA-BTTYYORXSA-N	404.471	-0.542	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N)n1cnnn1	1795602216	BHMQESAKZIXFBL-APIJFGDWSA-N	404.475	-0.894	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1(O)CCCCC1	1797783215	IKGDFSAWWCTBFX-DFGXFYAUSA-N	420.510	-0.279	30	20	HBED	
COc1ccc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)Cn2ccnn2)C3)c(C#N)c1	1799237465	NRSHIIQXZZGGTK-UPHUGPLXSA-N	424.461	-0.009	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812873122	JIDGOYOKVQKWSU-SIIHOXLZSA-N	421.475	-0.144	30	20	HBED	
CNC(=O)CC(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3ccc(C#N)cc3)C2)C1	1831267394	SXXKVYCPINXLTK-OAQYLSRUSA-N	414.462	-0.307	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](CCC)NC(C)=O)C2)C1	1831402656	OEKFVNLWLOOHRK-MMOPVJDHSA-N	423.510	-0.214	30	20	HBED	
C#CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)C3=NNC(=O)C3)CC2)CC1	1833468551	UNKJPEAYRPUWTJ-CQSZACIVSA-N	403.483	-0.528	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnc(OC)cn3)CCO2)C1	1834524729	LHXQGGFKCIOAFU-MGPUTAFESA-N	418.450	-0.407	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@]2(C1)CN(C(=O)Cn1nccn1)CCO2	1839237283	ZSKMOXXRGSHVER-OZNZCJATSA-N	419.486	-0.794	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C[C@@H]3NC(=O)NC3=O)C2)C1	1839838193	DBNHOPHJKPZOPW-NJSLBKSFSA-N	408.455	-0.747	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)c1=O	8224691	LRQKRBAKGQBMOV-UHFFFAOYSA-N	400.391	-0.411	30	20	HBED	
CC(=O)NCCN([C@@H](C)C(=O)OC(C)(C)C)S(=O)(=O)N1CCO[C@H](C#N)C1	409511010	CUNYLWFUHHILEC-GXTWGEPZSA-N	404.489	-0.376	30	20	HBED	
CC(C)n1cc(C#N)c(NC(=O)C(=O)N2CCC[C@H](N3CCCS3(=O)=O)C2)n1	435201983	JQECYMWKHPXBII-AWEZNQCLSA-N	408.484	0.301	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)NC1(CNS(=O)(=O)N(C)C[C@@H](C)C#N)CCC1	560018790	RGMSLTIYOHDGQF-UONOGXRCSA-N	420.561	-0.239	30	20	HBED	
CN1CCN(S(=O)(=O)c2cccc(NC(=O)NCCn3cnc(C#N)n3)c2)CC1	562121823	RRAZFHLHRBRIDD-UHFFFAOYSA-N	418.483	-0.092	30	20	HBED	
CS(=O)(=O)N[C@@H]1CCC[C@@H]1CNC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	568809604	YXFRKDZZSVKELZ-UKRRQHHQSA-N	414.509	-0.329	30	20	HBED	
CN(C)C(=O)Cn1c(=C(C#N)C(=O)C(C)(C)C)sc(=Cc2ccnn2C)c1=O	618433512	FUKONWLWHCCXOE-UHFFFAOYSA-N	401.492	-0.150	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)NC[C@H]2CCC[C@@]23NC(=O)NC3=O)c1	744627410	NQDSHBQYFHFZFP-FZKQIMNGSA-N	404.448	-0.294	30	20	HBED	
COC(=O)CCNC(=O)COC(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21	745495226	FPBPHSORQKZYIQ-LLVKDONJSA-N	411.436	-0.274	30	20	HBED	
NC(=O)C[C@H](NC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21)C1CCOCC1	752706529	DQKZOPDDRKNOCY-AWEZNQCLSA-N	408.480	-0.098	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccc(OC)s2)c1=O	758068369	KCKXMBVQRDLFOJ-UHFFFAOYSA-N	415.496	-0.025	30	20	HBED	
COc1ccccc1-n1nccc1C=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	797401814	PHJMKWRMTCBDNT-UHFFFAOYSA-N	418.435	-0.409	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)NC2CCN(C(C)=O)CC2)cc1	899457693	POOCIMWFUFINSX-UHFFFAOYSA-N	421.475	-0.118	30	20	HBED	
CC(=O)N[C@@H]1CCCN(C(=O)COC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1	918817163	KKVSPTCBZDPWEC-OAHLLOKOSA-N	422.463	-0.493	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2c[nH]c(=O)cn2)C1	1780119788	IBRLTBKZSNUSBV-AKCHCHLHSA-N	402.451	-0.064	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCO[C@]2(CCN(C(=O)COc3ccccc3C#N)C2)C1	1785379803	UNAHMAKRQSLKRD-YWZLYKJASA-N	400.435	-0.099	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC)C2)C1	1785518291	WWXIIHZDDASZPG-YWZLYKJASA-N	423.466	-0.094	30	20	HBED	
N#Cc1ccccc1OCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CNC(=N)N)C[C@@H]21	1792145565	AHIOGWZMYOFJPW-ZOBUZTSGSA-N	414.466	-0.600	30	20	HBED	
CC(C)n1nc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)cc1C(=O)O	1794435813	NLGXSZNCLJNGKV-DPIQGUFMSA-N	418.406	-0.547	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)C3=C(C)OCC3)C2)C1	1829765502	YJOPEWQRBRIMAL-OLEQZPESSA-N	419.478	-0.005	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cccnc3C(N)=O)C2)C1	1830053306	MYJXQMSWPJRWDE-FQEVSTJZSA-N	415.450	-0.200	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN)CCO2)C1	1835555798	JHJLDHROSKRVIR-MGPUTAFESA-N	424.498	-0.682	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnc(O)[nH]3)CCO2)C1	1838069870	OXZZEIIEAXNXID-SCLBCKFNSA-N	409.443	-0.014	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CCOC[C@]2(C1)CN(C(=O)c1ncon1)CCO2	1838317141	WWFUXCAPMWLUSX-FQEVSTJZSA-N	418.450	-0.162	30	20	HBED	
N#CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CC[C@@H]3CCC(=O)N3C1)CCO2	1839082933	JUXJFTHGFXUQCP-YRNRMSPPSA-N	404.467	-0.243	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1	1839422082	BOVQFZLARFSAEN-HXUWFJFHSA-N	415.377	-0.145	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@@]2(CN(C(=O)C[C@@](C)(O)CC(=O)O)CCO2)C1	1840177342	XJWGXXSHDZXBDJ-RTBURBONSA-N	411.455	-0.392	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NCc2cccc(CN3CCC[C@H](C(N)=O)C3)c2)CCO1	410124131	SBQZTDLUVSEZSX-ZWKOTPCHSA-N	421.523	-0.057	30	20	HBED	
COC(=O)[C@@H](O)C1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1	438201800	LYBBWSFRPVAWBT-KRWDZBQOSA-N	409.464	-0.049	30	20	HBED	
COC(=O)[C@@H]1CNC(=O)CN1S(=O)(=O)c1cc(Br)cc(C#N)c1	447926180	AASUGZODKHIITG-NSHDSACASA-N	402.226	-0.017	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)[C@@H](C#N)Cc1ccc(C#N)cc1)C2	473210868	XCFGNHDAYDASDU-MRXNPFEDSA-N	407.434	-0.271	30	20	HBED	
Cc1ccc(C#N)c(N2CCC[C@H](C(=O)N3CCN(CCS(N)(=O)=O)CC3)C2)n1	479922141	GAWMXLLSKHCOQB-KRWDZBQOSA-N	420.539	-0.089	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CCS(=O)(=O)c2ccc(C#N)cc2)c1=O	480306712	BKRMICZJXGFTBH-UHFFFAOYSA-N	402.432	-0.111	30	20	HBED	
CNS(=O)(=O)C[C@@H]1CCCN1C(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1	482858151	OKJSRQMGWIAHPM-OCCSQVGLSA-N	414.509	-0.235	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccc(C(=O)NCCN(C)C)cc2)C1=O	485853780	XIWXRWZCDLISEF-UHFFFAOYSA-N	415.450	-0.429	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@H]1CS(=O)(=O)CCO1	509599662	BPSYUIZXPNNUAD-AAEUAGOBSA-N	401.466	-0.845	30	20	HBED	
CCN(C[C@@H](C)C#N)C(=O)CN1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	531587486	XHBRGAUTOKSIGI-INIZCTEOSA-N	400.549	-0.896	30	20	HBED	
CNC(=O)[C@@H]1CN(C(=O)C(=O)N[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)CCO1	564067123	MJZVNSUYWOIPIF-HOTGVXAUSA-N	413.434	-0.857	30	20	HBED	
CCNS(=O)(=O)[C@@H]1CCN(C(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)C1	569397616	UONDTWAJOXJMME-GFCCVEGCSA-N	417.451	-0.382	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2cc(Cl)cs2)c(=O)n1CC(N)=O	571626493	UQBUDPZVTQGZOW-UHFFFAOYSA-N	408.892	-0.108	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN([C@H](C(N)=O)c3ccc(C#N)cc3)CC2)CC1	610133226	UOVDSAYDRFZUPR-KRWDZBQOSA-N	406.512	-0.806	30	20	HBED	
C[C@@H]1CC(=O)NCCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	611178202	ZAOHYKZCIPNXNQ-OAHLLOKOSA-N	419.507	-0.398	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)N(CCCC)[C@H]2CCS(=O)(=O)C2)CC1	728573601	ZTXHGXLSWJUZEY-KRWDZBQOSA-N	412.556	-0.831	30	20	HBED	
COc1cc(OCC(=O)[C@H](C#N)C(=O)N2CCS(=O)(=O)CC2)ccc1[N+](=O)[O-]	732907542	ATOQGUSTZONEDV-LBPRGKRZSA-N	411.392	-0.052	30	20	HBED	
CC(=O)N1CCN(CCNC(=O)C[C@@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1	742540354	LBUWZNZWILMKKB-CQSZACIVSA-N	421.523	-0.216	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCc1nc(N)nc(N(C)C)n1	767679313	HRDJPSAJUYHCPX-JTQLQIEISA-N	405.440	-0.198	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN(S(=O)(=O)CC)CC1)c1cc[nH]n1	772155615	LDZJXWZPMPMLJS-UHFFFAOYSA-N	401.445	-0.813	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCCC[C@@H]1C(=O)N1CCOCC1)c1cc[nH]n1	772207420	VBEYWFCHLOCHAN-OAHLLOKOSA-N	421.454	-0.067	30	20	HBED	
C#C[C@H](NC(=O)C(=O)Nc1cnn(CC(=O)N2C[C@H](C)O[C@@H](C)C2)c1)[C@H]1CCCO1	773801531	ZUDWSQXWIIFQPE-NXNVCVFFSA-N	417.466	-0.246	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CN4CCOC4=O)[C@H]3C2)c1	1784281429	LUNYGVNBFRZTSX-DZKIICNBSA-N	401.423	-0.068	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CC(=O)NC1=O	1793835341	ZEOTTWZKAPRPHV-BASYENTBSA-N	404.467	-0.104	30	20	HBED	
COCCOCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1795355952	OIGNAXCFDSTEPH-ZGCCGWFYSA-N	413.471	-0.232	30	20	HBED	
C[C@@H](NC=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1ccc(F)c(C#N)c1)C2	1799287014	BMQDJDRQZXDALI-ZSKVKKPNSA-N	402.426	-0.036	30	20	HBED	
COC(=O)NCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1801203444	IBHAJLDXGHDXNZ-XXRLKRQCSA-N	412.443	-0.539	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)CN2CCOC2=O)[C@@H]1c1cccnc1	1803338254	AZMPXTDQDQRGOD-KDOFPFPSSA-N	400.391	-0.372	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@H]1c1cc(NC(=O)[C@H](O)N2CCOCC2)n[nH]1	1819448895	GGXDFTZYTKMNCT-UGSOOPFHSA-N	405.411	-0.860	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(CO)o3)C2)C1	1831395963	DJXOBTCXMWSMOV-MGPUTAFESA-N	406.435	-0.120	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CNC(=O)O3)CCO2)C1	1831570875	PNSZOJZAXUZMKD-IQUTYRLHSA-N	411.455	-0.876	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@]2(C1)CN(C(=O)c1cc[nH]n1)CCO2	1831764528	ULHRNSZUMOLCQI-CIPMJJFUSA-N	404.471	-0.049	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1832456337	NABSTZUXNPPWPU-SFHVURJKSA-N	424.527	-0.305	30	20	HBED	
NC[C@H](N)C(=O)NC1CCN(C2CCN(C(=O)/C=N/O[C@H]3CCCCO3)CC2)CC1	1835066468	VVIFWRNKJLNSHE-DYOPXDPWSA-N	424.546	-0.627	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCN3CCOCC3)CCO2)C1	1835441236	SMMFWKMJIVHCGP-GHTZIAJQSA-N	423.510	-0.797	30	20	HBED	
N[C@H](CC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)c1cccnc1	1835835907	KRXTZSQCLAAUOG-OXQOHEQNSA-N	416.434	-0.984	30	20	HBED	
C=CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(=O)n3[nH]cnc3n1)CCO2	1835925905	OALOSDHXUALUQF-GOSISDBHSA-N	402.411	-0.936	30	20	HBED	
COCCOCC(=O)N1CCOC[C@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837562840	RTPXCASXELIKEP-XACCNFBGSA-N	423.466	-0.182	30	20	HBED	
Cc1ccc(=O)n(C(C)(C)C(=O)N2CCO[C@]3(COCCN(C(=O)CC#N)C3)C2)n1	1837657213	RTHIMEYZQKBIRH-FQEVSTJZSA-N	417.466	-0.343	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3nc4ccccc4[nH]3)C2)C1	1840042681	IINYFDQZTAATIH-FQEVSTJZSA-N	412.402	-0.279	30	20	HBED	
N#Cc1cc(F)ccc1NC(=O)C(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	435654845	LQADVKLZLHAMOZ-UHFFFAOYSA-N	417.397	-0.835	30	20	HBED	
N#C[C@@H]1CSCCN1S(=O)(=O)CCCS(=O)(=O)N1CCSC[C@H]1C#N	443051504	QLHYKFJVESKFRW-CHWSQXEVSA-N	424.595	-0.082	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccnn2C[C@@H]2CCOC2)CC1	446733539	FKDPOGJKSXQJSQ-HNNXBMFYSA-N	404.471	-0.696	30	20	HBED	
CN(C)CCNC(=O)Cn1cc(NC(=O)C(=O)NCc2cc(C#N)ccc2F)cn1	490485884	FSHWHPLVTPQLRS-UHFFFAOYSA-N	415.429	-0.173	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC(C(=O)NCCCOCC)CC2)C1=O	498351912	DGWOXMCZMBROPJ-UHFFFAOYSA-N	408.455	-0.255	30	20	HBED	
N#CCCCS(=O)(=O)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1	518982812	WISGCWLRVFKPFS-UHFFFAOYSA-N	401.514	-0.243	30	20	HBED	
COCCN(CCC#N)C(=O)C(=O)Nc1cnn(CC(=O)N2C[C@H](C)O[C@H](C)C2)c1	615255181	BGPNYKPEVKKUPN-GASCZTMLSA-N	420.470	-0.154	30	20	HBED	
C[C@@H](C(=O)NCCN=c1ncnc2n(C)[nH]c(Br)c1-2)n1cnc(C#N)n1	798957338	AEJQOAPWRYYCLW-QMMMGPOBSA-N	419.247	-0.248	30	20	HBED	
C=CCn1c(C)nn(CN2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c1=S	915208686	RKABXZFHJNWJSO-UHFFFAOYSA-N	415.589	-0.024	30	20	HBED	
Cn1c(=O)c2cc(C(=O)OCC(=O)N(CCC#N)CCC#N)n(C)c2n(C)c1=O	920605350	IRJLISKXWIAGMX-UHFFFAOYSA-N	400.395	-0.612	30	20	HBED	
C#CCNC(=O)CN1[C@H]2CC[C@@H]1C[C@H]2NC(=O)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1	1111019604	GJERWGBTDXZWQN-DFBDCSAJSA-N	402.495	-0.373	30	20	HBED	
COCCN(CCC#N)c1nnc(C(=O)N2CCCC2)n1C[C@@]1(O)CCN(C)C1	1316098876	VRLMODGAHJGXNT-LJQANCHMSA-N	405.503	-0.053	30	20	HBED	
CN1CCN(CC(=O)N2CC[C@]3(CN(C(=O)C/N=C/c4ccco4)CCO3)C2)CC1	1778261308	CODDXEFRKBKCCL-XWRADEMYSA-N	417.510	-0.224	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(CCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1780246463	HJBPHJFTYHIPKA-LJQANCHMSA-N	402.455	-0.505	30	20	HBED	
N#CCC(=O)N1CCO[C@]2(CCN(C(=O)Cc3cn4c(nc3=O)SCC4)C2)C1	1780935238	PZVSTUFCGLWOFQ-SFHVURJKSA-N	403.464	-0.365	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(CN(C(=O)C[C@@H](NC)C(=O)O)CCO2)C1	1781267502	VFIKYUQNVNLUHT-KUHUBIRLSA-N	411.455	-0.612	30	20	HBED	
C=CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@H]3NC(=O)NC3=O)C[C@@H]21	1784501872	XXWPSDCRMULVJA-FQKPHLNHSA-N	408.455	-0.845	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C3=NN(C)C(=O)CC3)[C@H]2C1	1784975333	WWIZDVUEYINZEH-JKQORVJESA-N	404.467	-0.387	30	20	HBED	
C=CCOCCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CC[C@H](N)C(N)=O)[C@H]2C1	1786884550	HHYUBUYWWVDLLZ-QAETUUGQSA-N	410.515	-0.458	30	20	HBED	
C[C@H](C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21)n1cccc1C=O	1786994990	PXLUJDXJEBYPBG-OHFALNGGSA-N	401.419	-0.071	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C#N)c[nH]1	1798692370	KCCKCLNDJLLJQW-ZIEJDFEHSA-N	402.455	-0.203	30	20	HBED	
NC(=O)c1nccnc1C(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812881661	YNGXQHFDXFGXSY-UGSOOPFHSA-N	422.401	-0.622	30	20	HBED	
NC(=O)c1ncccc1C(=O)N[C@@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825664124	PZWPWUVOWFNHFR-SECBINFHSA-N	413.415	-0.049	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](O)c3ccco3)C2)C1	1831388006	OUIPUQIANXPCFT-SYNHAJSKSA-N	406.435	-0.192	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCN3CCOC3=O)C2)C1	1831393035	TYUHCOSAPGVILF-JXFKEZNVSA-N	423.466	-0.677	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1831427310	UXZYWRYREVBNFT-LIRRHRJNSA-N	422.486	-0.633	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ncn(C)n3)CCO2)C1	1833883435	VBQHKLMIGLSMAU-KSSFIOAISA-N	408.459	-0.314	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1835257109	UZSTUMRPUIZRKS-QGZVFWFLSA-N	410.452	-0.999	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1	1837492645	NIBRYRJXUKHGDQ-LAUBAEHRSA-N	421.494	-0.724	30	20	HBED	
Cn1ncc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1Cl	1838311315	RCIPCQJYMARTAT-KRWDZBQOSA-N	410.814	-0.769	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc[n+]([O-])cc3)CCO2)C1	1838332008	ZLCGNZOJXYBZOI-UZLBHIALSA-N	403.435	-0.572	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1)n1ccnn1	1839713143	VCIZOKCNUOTUGQ-HNAYVOBHSA-N	402.455	-0.011	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)n1cnnn1)CCO2	1840479570	BMCZEFZDXLMWLH-VQIMIIECSA-N	404.471	-0.116	30	20	HBED	
C[C@@H](C#N)c1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H](N)CN)C3)C2)c1	1840714422	RZHCBVLKHHNZMR-XERREHJYSA-N	415.494	-0.330	30	20	HBED	
C[C@H]1CCC[C@H](NC(=O)CN2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)C1	301212919	VZVFELHOVYQJOB-GJZGRUSLSA-N	402.499	-0.227	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN(S(=O)(=O)c3cc[nH]n3)CC2)CC1	429768727	UKUYYDKEZUOMJU-INIZCTEOSA-N	423.543	-0.592	30	20	HBED	
N#Cc1ccc(Cn2cnc(NC(=O)C(=O)N3CCC[C@H]3CN3CCOCC3)n2)cc1	430214960	FNMYGQMKMAMZHG-SFHVURJKSA-N	423.477	0.460	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2cnn(Cc3nnc4n3CCCC4)c2)C1=O	470324788	POQJTOSYSWOURQ-UHFFFAOYSA-N	412.410	-0.226	30	20	HBED	
COC[C@H](C)NC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CC(C)C	502012709	WJXMONREUBEKFN-ZDUSSCGKSA-N	403.508	-0.047	30	20	HBED	
N#Cc1cccc(F)c1CC(=O)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	512736799	VYNIKIYIVLZZIY-HNNXBMFYSA-N	422.482	-0.313	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCO[C@H](C#N)C3)c2)CC1	520684359	HMGLCWILTOVPSH-MRXNPFEDSA-N	406.464	-0.096	30	20	HBED	
CC(CNS(=O)(=O)N(C)C[C@@H](C)C#N)CNS(=O)(=O)N(C)C[C@@H](C)C#N	549560260	OLNATLWEJYGYNH-STQMWFEESA-N	408.550	-0.526	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(NC(C)=O)nc2)CC1	577911305	IVACOXHSEUYSGF-UHFFFAOYSA-N	402.455	-0.897	30	20	HBED	
COC(=O)CN1CCN(c2ccc(NC(=O)C(=O)N3CCO[C@@H](C#N)C3)cc2)CC1	730071940	DYPKHNAJUZSACC-KRWDZBQOSA-N	415.450	-0.329	30	20	HBED	
COC(=O)CNC(=O)[C@@H](C)OC(=O)CC[C@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O	733831269	QXCXTGYYTJKPFJ-BXUZGUMPSA-N	416.390	-0.016	30	20	HBED	
O=C(NCCN/C(O)=C1/N=CC=CC1=O)Nc1ccn(CCN2CCOCC2)n1	743169109	OVHMZQNJEAOLAS-MSUUIHNZSA-N	403.443	-0.137	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCc2ccc(S(=O)(=O)N(C)C)cc2)C1=O	766103361	UQTVRBRDZHSCNG-UHFFFAOYSA-N	409.420	-0.043	30	20	HBED	
CCOC(=O)CN(C)C(=O)COC(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1	784214537	KKYFRLUESHYKQU-GFCCVEGCSA-N	411.436	-0.210	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)[C@@H]3CC(=O)N([C@@H]4CCS(=O)(=O)C4)C3)CC2)cn1	801290798	IVILKHHDJPZNKB-RHSMWYFYSA-N	417.491	-0.363	30	20	HBED	
O=C(COC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21)NCC(=O)N1CCCC1	853670243	UDSGHCLXQVWLNV-UHFFFAOYSA-N	422.463	-0.603	30	20	HBED	
C[C@H](CC#N)N(C)c1nnc(C(=O)N2CCCC2)n1C[C@]1(O)CCS(=O)(=O)C1	1751089788	PBBCXSHKIHKHBV-CXAGYDPISA-N	410.500	-0.198	30	20	HBED	
NC(=O)CC[C@H](N)C(=O)N1CCO[C@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1779064807	NVWRGACLIMDFIV-KKSFZXQISA-N	420.510	-0.892	30	20	HBED	
N#Cc1ccc(C(=O)N2CC[C@@]3(CN(C(=O)CN4C(=O)CNC4=O)CCO3)C2)cc1	1780693754	SKMNQBGZFILXAS-HXUWFJFHSA-N	411.418	-0.446	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](N)CCC(N)=O)[C@H]2C1	1786802206	AFRVFFJXJJKPIG-VGWMRTNUSA-N	424.498	-0.932	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1CCC(O)CC1)C2	1792490443	WJRADPQVDSJYEC-JJNSPDDWSA-N	405.495	-0.015	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1ON=C(c2ccccc2)O1	1797642639	FKKIPDZGUALEKS-HXFPYSNGSA-N	413.386	-0.601	30	20	HBED	
N#Cc1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CN2C(=O)C=CC2=O)cc1	1801115761	FYICLTVKHMRFRH-FAQVEIGNSA-N	422.441	-0.385	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@H]1CCc2nc(NC(=O)CNC(N)=O)sc2C1	1828315867	SVVLWGLCMYXZDX-OMMCCPJFSA-N	406.468	-0.418	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCn3cncn3)C2)C1	1831402578	LCAFIUFIZDZXDY-APWZRJJASA-N	405.455	-0.837	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@H]1C1CCN(C(=O)[C@@H](O)N2CCOCC2)CC1	1831671516	QOLIKBLKRZWLIE-OXJNMPFZSA-N	407.467	-0.655	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C(=O)c3ccco3)CCO2)C1	1832657749	LOFRLQXJHRSRFM-MGPUTAFESA-N	404.419	-0.043	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc(CS(C)(=O)=O)nc1)CCO2	1836381015	SGNZCDYGONGVRH-IBGZPJMESA-N	421.475	-0.671	30	20	HBED	
N#CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(=O)nc3cccnn13)CCO2	1838500027	QZLHSNRENLUCDW-IBGZPJMESA-N	412.406	-0.927	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](O)C(C)C)C2)C1	1839173212	FHMYBUKUQPMWKC-FXAWDEMLSA-N	412.483	-0.031	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CC(=O)NC3=O)C2)C1	1839839001	USVBGXAMXATOHL-IFXJQAMLSA-N	408.455	-0.793	30	20	HBED	
CC(C)N1CCC[C@H]1C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840584689	HSZQLTGDPXTBTI-JXFKEZNVSA-N	407.467	-0.596	30	20	HBED	
C=CCOCCCC(=O)N1CC2(CCCN2C(=O)c2cc(=O)n3[nH]nnc3n2)C1	1843234017	ZUYTYOKIAFOWHU-UHFFFAOYSA-N	401.427	-0.388	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)Nc2ccc(C(=O)NCC(=O)OC)cc2)C1=O	440244666	SFGQUMVCIINRHN-HNNXBMFYSA-N	416.434	-0.227	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CCCSC	502052666	VALZOMSTUVRVKH-UHFFFAOYSA-N	421.548	-0.338	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)N(C)CCCNS(=O)(=O)N(C)[C@H](C)CC#N	509173280	FGMGHGUROZUTMK-KGLIPLIRSA-N	408.550	-0.145	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CCN(C(=O)C(=O)NC(C)C)CC2)n(CCC#N)n1	533320336	HBULBMCSMWNVMA-UHFFFAOYSA-N	403.443	-0.761	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC1CC(NS(C)(=O)=O)C1	619777638	QOCJXTODEGKWLI-QFWMXSHPSA-N	400.482	-0.579	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)CC1	728534578	NSXKAZMTTSCSPA-UHFFFAOYSA-N	415.406	-0.786	30	20	HBED	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)C(=O)OCC)CC2)c1	735819053	YKIBGBMRAAXLEY-UHFFFAOYSA-N	409.464	-0.002	30	20	HBED	
C#CCN1CCN(C(=O)CN2CCO[C@H](CN3C(=O)c4ccccc4C3=O)C2)CC1	749448855	LIXNSZLNPHOVSX-KRWDZBQOSA-N	410.474	-0.239	30	20	HBED	
CN(C)C(=O)CCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1	1297975139	ZEPBYHFHGVLRQN-ZIAGYGMSSA-N	410.500	-0.223	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(F)c(OC)c2)c(=O)n1CC(N)=O	1322985761	QSTCZXBCEREXGI-UHFFFAOYSA-N	416.434	-0.652	30	20	HBED	
COCCN(C)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1504857041	IRDVUNRFCYJKMU-DLBZAZTESA-N	416.530	-0.016	30	20	HBED	
C=C(Cl)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCC(=O)NC	1507868646	NAPRQUXWGITDLW-GFCCVEGCSA-N	420.923	-0.064	30	20	HBED	
CN1CC[C@](O)(Cn2c(COc3ccc(C#N)cc3)nnc2N2CCNC(=O)C2)C1	1517410646	PJVNRNRFGTXDSF-HXUWFJFHSA-N	411.466	-0.268	30	20	HBED	
Nc1n[nH]c(CCC(=O)N2CC[C@]3(C2)CN(C(=O)C/N=C/c2ccco2)CCO3)n1	1778849479	GTHNDDVFYSFISU-JNQCIGHESA-N	415.454	-0.139	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)OC(=O)OCC	1800227496	KZNMDMMEFVVJAY-YSLAZENTSA-N	423.466	-0.004	30	20	HBED	
CN(C)C(=O)NCC(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1830050927	YAEBYLOUPFLNTG-IBGZPJMESA-N	407.471	-0.592	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3nc[nH]c3[N+](=O)[O-])C2)C1	1831426049	FHDUXJVVSXRPJL-FZKQIMNGSA-N	423.426	-0.021	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCN(C)C(C)=O)CCO2)C1	1832285633	ISECYCHSOTWENR-UZLBHIALSA-N	409.483	-0.651	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cccc(=O)n3O)CCO2)C1	1833470017	RAGISWPJUMSQCV-QRWLVFNGSA-N	421.450	-0.253	30	20	HBED	
COc1nn(C)cc1C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1833861250	TXIJHDAJSYPZIK-FQEVSTJZSA-N	402.451	-0.088	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cnc[nH]1)CCO2	1834095888	JSESJAOBYPTWIK-ZRHASKPBSA-N	403.439	-0.662	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3csc(N)n3)CCO2)C1	1835789567	NFJFFSAYENDEGE-FZKQIMNGSA-N	408.480	-0.166	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)n3ccnn3)C2)C1	1837403945	WQUDOTSXGOGMQL-FTRWYGJKSA-N	421.498	-0.131	30	20	HBED	
N#CCC(=O)N1CCOC[C@]2(CN(C(=O)/C=C/C(=O)NCc3ccco3)CCO2)C1	1837637465	PCTRFGQKTRWPQG-WUUFJKRQSA-N	416.434	-0.178	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(=O)nc3sccn13)CCO2	1838417261	JLXCHXNRMQOJCL-GOSISDBHSA-N	402.432	-0.541	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ncnn3C)C2)C1	1839174307	RMICSXRTRFFQDD-LJQANCHMSA-N	421.454	-0.606	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCN3C(=O)C=CC3=O)C2)C1	1839839026	UXZITYCQWDBJFZ-IIBYNOLFSA-N	419.478	-0.030	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(COCCN(C(=O)CC[C@@H](N)C(N)=O)C2)C1)C(F)(F)F	1839892433	MPVAZABLZWGTPS-WBMJQRKESA-N	422.404	-0.846	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)CSc3ccncc3)C2)C1	1840041182	WVWSTQLRLMNMFQ-LJQANCHMSA-N	419.459	-0.282	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CCN3CCOCC3)C2)C1	1840167366	MHVLVZYESXSYBS-NRFANRHFSA-N	407.511	-0.031	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)C(=O)Nc3cccnc3)C2)C1	1840842564	OUACIADDQOWGRO-HXUWFJFHSA-N	400.435	-0.110	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)CCO1	409558619	YNHNBEUHODNNME-ZDUSSCGKSA-N	420.538	-0.040	30	20	HBED	
CN(CCCNC(=O)CN(c1cccc(C#N)c1)S(C)(=O)=O)S(C)(=O)=O	475845706	CVHYVIGDLWKVLE-UHFFFAOYSA-N	402.498	-0.278	30	20	HBED	
N#Cc1ccc(S(=O)(=O)CCN[C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)cc1	478042057	QMCHRNWBPAQTRF-DLBZAZTESA-N	413.521	-0.581	30	20	HBED	
CCNC(=O)CN1CCCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	480302643	VGDBWLOGVCTBLK-HNNXBMFYSA-N	421.523	-0.105	30	20	HBED	
CCn1c(=C(C#N)C(=O)NC[C@H]2CCCO2)sc(=Cc2c(C)cnn2C)c1=O	505699888	LAKPFABIEKMMAS-CYBMUJFWSA-N	401.492	-0.230	30	20	HBED	
N#Cc1ccc(NC(=O)[C@@H]2CSCN2C(=O)Cn2cc(S(N)(=O)=O)cn2)cc1	539517803	OVSCABVKLIKJMV-AWEZNQCLSA-N	420.476	-0.058	30	20	HBED	
N#Cc1cc(F)ccc1NC(=O)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1	541671371	UCVQTEOHCGISRM-UHFFFAOYSA-N	403.414	-0.361	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@@H]3CCN(C(C)C)C3=O)CC2)c1C#N	554188404	OWPGATJURHUYMP-OAHLLOKOSA-N	401.471	-0.626	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)N2CCN([C@H](C)C(=O)NCCCOC)CC2)CC1	561414244	SGOYJEABUQGCPB-QGZVFWFLSA-N	423.558	-0.562	30	20	HBED	
C#C[C@H](NC(=O)C(=O)Nc1ccc(CC(=O)NCC(=O)OC)cc1)[C@@H]1CCCO1	773792360	IDMKZPIODSMQIS-HOTGVXAUSA-N	401.419	-0.246	30	20	HBED	
C=CC[C@H](NC(=O)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1ccncc1	805808214	RTVDFRQGGJKIGU-SFHVURJKSA-N	415.494	-0.182	30	20	HBED	
CC(=O)N(C)CC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	914922477	PZOTTXPGYADFMI-UHFFFAOYSA-N	422.463	-0.587	30	20	HBED	
CNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)CC1	1233853152	ODSTXOUENRHYEO-QWHCGFSZSA-N	416.504	-0.463	30	20	HBED	
N#C[C@H](C(=O)Cn1nc(-c2ccccc2)ccc1=O)C(=O)N1CCS(=O)(=O)CC1	1263290626	XOFXVZWSZBAURF-OAHLLOKOSA-N	414.443	-0.124	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCS(=O)(=O)C[C@@H]2C(=O)OC)c1	1336705964	NMZWJTSZUIETCZ-CQSZACIVSA-N	414.461	-0.990	30	20	HBED	
Cn1cc(-c2nnc(N3CC[C@@](F)(C#N)C3)n2C[C@@]2(O)CCS(=O)(=O)C2)cn1	1517368061	LQDXBSOVXVLKLS-CVEARBPZSA-N	409.447	-0.330	30	20	HBED	
CNC(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(c2ccc(C#N)cn2)CC1	1554485374	SIVFRADBPXRHIV-HNNXBMFYSA-N	423.481	-0.041	30	20	HBED	
CNS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1748287400	BGGNDDDUWMQFRD-AWEZNQCLSA-N	424.531	-0.858	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CC[C@]2(C1)CN(C(=O)c1cnc(O)nc1O)CCO2	1779017653	RJVSTJDPGNBUHN-QVQQHXNLSA-N	418.454	-0.197	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)CCNC(=S)NC)C2)C1	1779040985	UDYONIYZTGEWFN-KUHUBIRLSA-N	412.556	-0.127	30	20	HBED	
COc1ccc(CC(=O)N2CC[C@]3(CN(C(=O)CNC(N)=O)CCO3)C2)c(C#N)c1	1781175178	ASUUZJHOJYNBMM-HXUWFJFHSA-N	415.450	-0.392	30	20	HBED	
C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@]1(O)CCN(C(=O)OC(C)(C)C)C1)CCO2	1783053423	CPVIKBGUWAVKGH-WOJBJXKFSA-N	407.467	-0.179	30	20	HBED	
C[C@@H](S)C(=O)N1CC[C@@]2(CN(C(=O)c3cc4n(n3)CCCNC4=O)CCO2)C1	1783893330	KUTXYTCBLLKSPU-XIKOKIGWSA-N	407.496	-0.222	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@H](C)[C@H]1SC(=N)NC1=O)CCO2	1783896106	XUYFLLHUWHFZNJ-IDYSPNNHSA-N	400.526	-0.063	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3nccn3)C[C@@H]21	1788660325	JBRRATWIZIEOPC-HDVOYPAYSA-N	420.470	-0.213	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nc[nH]c1[N+](=O)[O-])C2	1795598599	LVCMUXGQKOGLDS-CLLJXQQHSA-N	419.442	-0.197	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](O)N1CCOCC1	1797810590	YPKCVWGHSOGVQC-RUEZSYAVSA-N	412.487	-0.973	30	20	HBED	
O=C(C#CC1CC1)NC[C@@H]1CCN(C(=O)CN(CCO)CCO)[C@@H]1c1cccnc1	1803454717	QWZVIOWWANUGGW-SIKLNZKXSA-N	414.506	-0.213	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@@]2(COCCN(C(=O)c3nc4ncccn4n3)C2)C1	1831213500	OJQXGXOXUARXOB-FQEVSTJZSA-N	410.434	-0.392	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cc(C)cn3)C2)C1	1831394177	YPEXLQDVRTYLMY-YLJYHZDGSA-N	404.467	-0.314	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cccc(=O)n3O)CCO2)C1	1833470238	XSISNJHLZWXETL-YWZLYKJASA-N	419.434	-0.806	30	20	HBED	
CN(C)c1ccncc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1833665540	WOSRHNKPJGPQTF-HXUWFJFHSA-N	416.434	-0.694	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccon1)CCO2	1834481616	JEYWXQGATCTEEI-LLHWWHOWSA-N	404.423	-0.397	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCN(C)CC3)CCO2)C1	1836675783	DYENREHFJCYCTL-WIYYLYMNSA-N	408.543	-0.098	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1837385668	DSMQNLGSAIKMAX-MGPUTAFESA-N	421.498	-0.156	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)CNC(N)=O)C3)C2)c1	1838909107	LMZBVZDYLVZCEE-LJQANCHMSA-N	401.423	-0.703	30	20	HBED	
COc1ccc(CC(=O)N2CCO[C@]3(COCCN(C(=O)CN)C3)C2)c(C#N)c1	1839132176	XDWLSPNHCYVIBM-HXUWFJFHSA-N	402.451	-0.476	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3c(Br)cnn3C)C2)C1	1839808104	LOMZISFCJBOBGD-INIZCTEOSA-N	411.256	-0.114	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C[C@H]3NC(=O)NC3=O)C2)C1	1839838191	DBNHOPHJKPZOPW-KSMMKXTCSA-N	408.455	-0.747	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccn4nccc4c3)C2)C1	1840042330	NVRMCBHRRLITLP-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
C[C@@H](Cc1ccccn1)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044202	PWPRGTXVABPRPL-HRAATJIYSA-N	415.446	-0.195	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1840176818	HOPKUVTWPAUKIB-WOJBJXKFSA-N	408.451	-0.528	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCO[C@]2(COCCN(C(=O)C#C)C2)C1	1840909524	VBOSEWKUYOQHRN-IERDGZPVSA-N	419.478	-0.007	30	20	HBED	
NC(=O)NCC(=O)N1CCO[C@]2(COCCN(C(=O)C#Cc3ccccc3)C2)C1	1840919338	NEPBXRPKKFGTKL-FQEVSTJZSA-N	400.435	-0.837	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CC2(CCCN2C(=O)C(C)(C)NCCC#N)C1	1842918957	FSXAVUUJKXCPKN-CQSZACIVSA-N	413.544	-0.201	30	20	HBED	
Cc1cn(CC(=O)N2CC3(CCCN3C(=O)C(C)(C)NCCC#N)C2)c(=O)nc1O	1842921698	MPTOLHGRIQQTFD-UHFFFAOYSA-N	416.482	-0.257	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCCN1CCC[C@@H]1C(N)=O	481758452	VEPWBOJMOGESBJ-XJKSGUPXSA-N	407.496	-0.319	30	20	HBED	
CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)S(=O)(=O)Cc1cc(C#N)ccc1F	500674230	ZQTBLWUDAZTDJA-ZDUSSCGKSA-N	403.457	-0.238	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)NCCCOC)sc(=Cc2ccnn2CC)c1=O	512757552	MLYDAUMXHCXHIW-UHFFFAOYSA-N	401.492	-0.032	30	20	HBED	
CN(C)C(=O)C(C)(C)NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	532716296	HHCDDUGLQAVULB-UHFFFAOYSA-N	421.523	-0.152	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCN(c3ccc(C(N)=O)cn3)CC2)CC1	540349897	NCDADTKXOPLHJE-GOSISDBHSA-N	413.526	-0.005	30	20	HBED	
CNC(=O)[C@@H]1CCC[C@@H]1NC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1	582870675	MEWXJYZKICQXNW-HIFRSBDPSA-N	401.471	-0.720	30	20	HBED	
N#Cc1ccc([C@@H](O)CN2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)cc1	763492028	LCTLRPLODZPLJK-SJORKVTESA-N	413.521	-0.274	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCC(=O)NCC(=O)NC(C)(C)C	767628058	OVFVTXDMRKBHEF-LBPRGKRZSA-N	424.479	-0.201	30	20	HBED	
C[C@H](CC(=O)N1CC(n2cc(C(N)=O)nn2)C1)/N=C1/NS(=O)(=O)c2ccccc21	779548345	DCQUKCCQOUODEX-SNVBAGLBSA-N	417.451	-0.722	30	20	HBED	
C[C@@H](C#N)Oc1ccccc1NC(=O)C(=O)N1CCN(S(=O)(=O)N(C)C)CC1	780047266	KGUMTSVSYQKSSE-ZDUSSCGKSA-N	409.468	-0.133	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NCCCN1CCN(c2ncccn2)CC1)[C@H]1CCCO1	786649002	ODZISQJKHDWJNN-DLBZAZTESA-N	400.483	-0.598	30	20	HBED	
C#CCN1CCN(C(=O)[C@H]2[C@@H](C)CC(=O)C[C@H]2C(=O)N2CCN(CC#C)CC2)CC1	791128701	HOXKZBPFQLPQQH-TYPHKJRUSA-N	412.534	-0.227	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCc4nnc(O)n4C3)CC2)cc1	1141414127	SUOMPKCVWDAOGL-CQSZACIVSA-N	416.463	-0.049	30	20	HBED	
C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cnc2c(c1)c(O)nc(=O)n2C	1318476833	SFUOENXHDKMTGO-JTQLQIEISA-N	414.465	-0.602	30	20	HBED	
CN1C(=O)NC2(CCN(C(=O)CC/N=C3/NS(=O)(=O)c4ccccc43)CC2)C1=O	1320397272	BVBBHNDSIBJFFD-UHFFFAOYSA-N	419.463	-0.342	30	20	HBED	
Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	1321166485	QFBYJNCFRPCYLT-ROUUACIJSA-N	423.539	-0.040	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCC(=O)NO	1321591407	NDGBYZVMDSUMTD-UHFFFAOYSA-N	419.481	-0.107	30	20	HBED	
N#Cc1cccc(-c2nnc(CN3CCN([C@H]4CS(=O)(=O)C[C@@H]4O)CC3)o2)c1	1324644774	OYLXMUAQFOWNJK-HOTGVXAUSA-N	403.464	-0.116	30	20	HBED	
CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@@H](C#N)C3)n2CC(F)(F)F)C1	1770349880	JEMHKRZRZYCSJP-QWRGUYRKSA-N	424.405	-0.098	30	20	HBED	
C[C@H](Cn1cncn1)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782010808	ZETIDKFPWJOAEU-SPYBWZPUSA-N	403.439	-0.484	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)[C@@H](O)NC(=O)OCC)C2	1792565852	BVOWKSMIRAMNOV-FTFRQLMNSA-N	408.455	-0.453	30	20	HBED	
O=C(C/N=C/c1ccco1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C[C@H]1NC(=O)NC1=O	1794211044	ZLFGCFWEQPNVQZ-OUNHKEGQSA-N	401.423	-0.065	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C(=O)O)ncn1	1794369939	VDSIULFMWJUXCC-NOXHYTERSA-N	418.450	-0.049	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CCC(=O)N1	1795289410	IUQLXKQSKRZBSJ-QOIOWGMHSA-N	412.446	-0.195	30	20	HBED	
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@@H]1CCCCO1)n1cnnn1	1797818704	ZKKBRRGYHAJUHA-HXLZKSIXSA-N	421.458	-0.647	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1800532962	BFRFUVUSKUVTPM-KSSKSMEGSA-N	410.471	-0.370	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812880641	LAZYETWTCVZANM-IAOVAPTHSA-N	418.406	-0.760	30	20	HBED	
C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H](N)CN)CCN2C(=O)OCc1ccccc1	1829048802	BFZYBTFCXZEMEY-LAUBAEHRSA-N	413.478	-0.642	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C[C@H](NC)C(=O)O)C2)C1	1831424349	HXOLQPASCZRUBA-VCBZYWHSSA-N	413.471	-0.903	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cnc(C)[nH]1)CCO2	1831842088	YSXXRFONTPXLTC-FBQMEGEOSA-N	417.466	-0.353	30	20	HBED	
Cc1nc(CC(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c(C)s1	1833150230	SYJZUFLRXUDKRH-IBGZPJMESA-N	421.475	-0.153	30	20	HBED	
Cc1nc(C(=O)N2CCO[C@@]3(COCCN(C(=O)CCC#N)C3)C2)c(=O)[nH]c1C	1833386809	LGMPWZDKMIHXLT-LJQANCHMSA-N	403.439	-0.239	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)CCC(=O)OC)CCO2)C1	1834853455	AGZFNHQCYKSJBL-YWZLYKJASA-N	412.483	-0.031	30	20	HBED	
O=C1NC[C@@H](C(=O)N2CCOC[C@]3(CN(C(=O)C#Cc4ccccc4)CCO3)C2)O1	1835096237	WKKAANIGCSNEQR-UWJYYQICSA-N	413.430	-0.397	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CS(C)(=O)=O)CCO2)C1	1835257869	VQFWAKFTQDBSIL-YOEHRIQHSA-N	419.500	-0.712	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1	1838774515	YEDMKCSCRRNFOB-FQEVSTJZSA-N	424.450	-0.311	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)COCCO)C3)C2)c1	1839453020	KANWPQFUFXWIHM-OAQYLSRUSA-N	417.462	-0.054	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)C(F)(F)c1ccco1)CCO2	1839691317	LJTPZZPKQFXTLN-KRWDZBQOSA-N	412.345	-0.084	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CNC(=O)C3)C2)C1	1839890283	RJSZRYNUTFSKEO-DYVFJYSZSA-N	401.410	-0.210	30	20	HBED	
CC(=O)C(=O)N1CCOC[C@]2(CN(C(=O)COc3ccccc3C#N)CCO2)C1	1840819023	KZGSRWBSYHQOOT-FQEVSTJZSA-N	401.419	-0.018	30	20	HBED	
O=C1NC(=O)[C@@H](CC(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)/C=N/O[C@H]2CCCCO2)N1	1848132577	ZYUWRGPHAUUBNM-NLRYUDRMSA-N	407.427	-0.685	30	20	HBED	
N#Cc1ccc(N2CCN(S(=O)(=O)N3CCS(=O)(=O)CC3)CC2)c(F)c1	500043205	YEIUHPHMJIXLHT-UHFFFAOYSA-N	402.473	-0.205	30	20	HBED	
C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](OC)[C@@H](OC)C1	508498825	VHLWKDURDQIVIM-IHRRRGAJSA-N	401.489	-0.353	30	20	HBED	
C=CCn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)C(=O)N2CCCC2)CC1	508952952	SDCQWAFDFUDHMS-UHFFFAOYSA-N	415.498	-0.029	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(COC)cc2)c(=O)n1CC(N)=O	525687031	YTCVFBUAYQMVCM-UHFFFAOYSA-N	412.471	-0.653	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCc2cnn(-c3ccccc3)c2)CC1	555888373	PIXVWTZYACJNAH-UHFFFAOYSA-N	424.505	-0.023	30	20	HBED	
CN(C(=O)C(=O)Nc1ccccc1-n1cnc(C#N)n1)[C@H]1CCN(S(C)(=O)=O)C1	584425323	RLOLWCUIIHYUSC-LBPRGKRZSA-N	417.451	-0.430	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2ccc(COC)o2)c1=O	758088946	HTDAJDZNQXZYNI-UHFFFAOYSA-N	401.444	-0.452	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCC(=O)N1CCCC[C@H]1C(N)=O	767677908	VEWZLSKTCOXULW-WFASDCNBSA-N	422.463	-0.365	30	20	HBED	
NS(=O)(=O)C[C@H]1CCCCN1C(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	769580469	PKSQRKMWCHVFES-GFCCVEGCSA-N	414.509	-0.215	30	20	HBED	
COC[C@@H](C)NC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	769641747	GJNOKASJXNRCMN-LLVKDONJSA-N	412.424	-0.760	30	20	HBED	
N#CCn1c(CN2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc2ccccc2c1=O	772747741	UMLKMYVATFSJRU-UHFFFAOYSA-N	422.445	-0.287	30	20	HBED	
C#CCOc1ccccc1NC(=O)C(=O)NCCC(=O)N[C@@H]1CCS(=O)(=O)C1	773196230	NIZYQLWYKPQZKZ-CYBMUJFWSA-N	407.448	-0.553	30	20	HBED	
CCOC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)C/N=C1/NS(=O)(=O)c2ccccc21	785436791	QGIQQQYIIKVIPM-MNOVXSKESA-N	410.452	-0.702	30	20	HBED	
C#CCNC(=O)CN[C@@H]1CN(C(=O)[C@@H]2OC[C@@H]3COCC[C@@H]32)C[C@H]1C(F)(F)F	1112135665	JHOLPOGEUMDTPY-ZHMBSYLPSA-N	403.401	-0.234	30	20	HBED	
CN(C)S(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1503409863	VDJZYAPZRSMJRF-GOEBONIOSA-N	423.543	-0.150	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CC[C@]2(C1)CN(C(=O)Cn1cncn1)CCO2	1779103992	DOFNOXQWRCOWIU-LPPAAHMZSA-N	406.443	-0.363	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CC[C@]2(C1)CN(C(=O)CN1CCCC1=O)CCO2	1779106183	XREZITCPDVJJPL-NTUGGBQKSA-N	422.482	-0.032	30	20	HBED	
Cn1cc(C(=O)N2CC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c(C(F)(F)F)n1	1779543358	HJPVMDSQEIURCL-INIZCTEOSA-N	414.340	-0.030	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)Cn3ccncc3=O)C2)C1	1782662699	WOFXSYCUFHMBBW-MGPUTAFESA-N	404.467	-0.354	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@H]1CC(=O)N(C3CCCC3)C1)CCO2	1783558420	ZCYQUZPXQISKEK-BTYIYWSLSA-N	417.462	-0.305	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CCC(=O)N3)C[C@@H]21	1789890501	PGCREOMCSDKQKQ-VGWMRTNUSA-N	407.467	-0.246	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CNC(=S)NCC)[C@H]2C1	1790567383	MRJYMPDXWVFZHK-UGUYLWEFSA-N	410.540	-0.512	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1)C2	1800451004	SQMGNTDVHFLCGD-GGXPGOJBSA-N	419.503	-0.115	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1ccc3c(c1)OCO3)C2	1800776076	UJRAQELWMWISGP-VTEUUUEMSA-N	400.387	-0.365	30	20	HBED	
Cn1cnc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)COc2ccccc2C#N)n1	1801989902	VZZWCUQSZKSOCF-JLVBRIDZSA-N	410.434	-0.031	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C)COC3)C2)C1	1829762728	PHHNJXKNQZJXTI-BBIZLLLXSA-N	407.467	-0.662	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc[n+]([O-])c3)CCO2)C1	1833271094	WSURZZNDYTVOMF-JXFKEZNVSA-N	403.435	-0.572	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCC(N2CCC(NC(=O)c3nc[nH]n3)CC2)CC1	1834949914	HCNKTZUCLYSIND-ARJAWSKDSA-N	415.498	-0.152	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccnn3)CCO2)C1	1836210315	BHLNNOQRAFLIQT-YJBOKZPZSA-N	408.459	-0.465	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)n1ccnn1)CCO2	1839705704	PDHWCFLABUZGRV-GPMSIDNRSA-N	407.471	-0.113	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@@]2(CN(C(=O)CNC(=O)OC)CCO2)C1	1840318937	IYVVEHSJJUPLOY-QGZVFWFLSA-N	401.485	-0.282	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc(CO)c(F)c1)CCO2	1840783777	ARMOIFLDBMBKKQ-FQEVSTJZSA-N	420.393	-0.524	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCCC12CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1844385318	OJHKSGUKGHRRSK-GQJMBIMPSA-N	410.471	-0.130	30	20	HBED	
CCS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1	52052790	RCTJOTXKWPHZNF-UHFFFAOYSA-N	414.509	-0.014	30	20	HBED	
N#Cc1ccc(OCCNC(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1	466101099	HMVHEQLMHBKZCH-UHFFFAOYSA-N	415.450	-0.350	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@H]1CCC[C@]12NC(=O)NC2=O	482502437	KZVRSZNSMSJTJB-SRBZOADZSA-N	419.463	-0.280	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@H](Oc2ccc(F)cc2)C(=O)OC)C1=O	534777919	WEEGHOKBPJUHMC-CYBMUJFWSA-N	407.354	-0.161	30	20	HBED	
C=CC[C@@H](CO)CNC(=O)C(=O)Nc1cnn(CC(=O)N2C[C@H](C)O[C@H](C)C2)c1	537068106	QTXACXBJUQRELX-QLFBSQMISA-N	407.471	-0.242	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCC[C@H]([S@@](=O)CC)C2)CC1	563747384	BWLCEEKMVHLOTQ-FYCBBRDGSA-N	412.556	-0.371	30	20	HBED	
COCCO[C@@H]1COCC[C@H]1NC(=O)C(=O)N1CCN(c2ncccc2C#N)CC1	580247739	PMCQYONCANKHEJ-IAGOWNOFSA-N	417.466	-0.461	30	20	HBED	
CS(=O)(=O)N[C@H]1CCCN(C(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)C1	613095445	RTDUKKAGYNAUOA-ZDUSSCGKSA-N	417.451	-0.382	30	20	HBED	
O=C1C=CC=N/C1=C(\O)NCCNC(=O)N1CCN(CC(=O)N2CCCCC2)CC1	732466807	QXQXQOQWTXAMEY-HNENSFHCSA-N	418.498	-0.148	30	20	HBED	
CN(CC(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C#N)[C@H]1CCS(=O)(=O)C1	758770009	KEBPVLAHJUPLQS-MELADBBJSA-N	400.501	-0.019	30	20	HBED	
C#CCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1	761509747	GJNOAEYMTCQFMG-UHFFFAOYSA-N	413.521	-0.353	30	20	HBED	
CCCn1c(=C(C#N)C(=O)N2CCN(CC)CC2)sc(=Cc2cnn(C)c2)c1=O	837525278	SXILFLQKILJYSI-UHFFFAOYSA-N	414.535	-0.280	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1CC(=O)NC1CCN(S(C)(=O)=O)CC1	1192224726	PNWQZFWSHLZEQM-CQSZACIVSA-N	421.527	-0.601	30	20	HBED	
Cn1cc(-c2nnc(N3CCO[C@H](C#N)C3)n2CC2(C(N)=O)CCOCC2)cn1	1314904454	NYHAOVFPLVPYBF-CQSZACIVSA-N	400.443	-0.311	30	20	HBED	
CC(C)C[C@H](NS(=O)(=O)N1CCO[C@H](C#N)C1)C(=O)N1CC[C@H](N(C)C)C1	1464049952	SVELEZSRIJAKNJ-XHSDSOJGSA-N	401.533	-0.378	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)NC[C@@]3(O)CCS(=O)(=O)C3)C2=O)cc1	1478568610	QFALLKBMPNVTRB-QAPCUYQASA-N	406.464	-0.492	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)NC[C@@]3(O)CCS(=O)(=O)C3)C2=O)cc1	1478568615	QFALLKBMPNVTRB-YJBOKZPZSA-N	406.464	-0.492	30	20	HBED	
C[C@H]1CCC[C@@H](NC(=O)CN2CCN(C(=O)Cn3cc(C#N)c(O)nc3=O)CC2)C1	1585762957	VPLKEQOWCDKKQF-GOEBONIOSA-N	416.482	-0.340	30	20	HBED	
C=C(Br)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCNC(=O)C1	1749088017	ZVBJEXXUXVJWHT-VIFPVBQESA-N	407.294	-0.267	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](C)Cn3cncn3)C2)C1	1779213246	FHXDNSLRDAANAX-WZVDUCDXSA-N	416.482	-0.398	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)c3nccnc3C(N)=O)C2)C1	1779876204	GKQYSGOOHCMTQI-DJJJIMSYSA-N	418.454	-0.180	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@@]2(CN(C(=O)CN3CC(=O)NC3=O)CCO2)C1	1781389977	BIFVYMKPDTVPES-FZKQIMNGSA-N	409.443	-0.831	30	20	HBED	
C=C(C(=O)N1CC[C@@]2(CN(C(=O)CN(C)C(=O)C(=O)O)CCO2)C1)C(F)(F)F	1783211511	UUXSNJAPMBGARI-OAHLLOKOSA-N	407.345	-0.522	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)/C=C/c1ccc(O)c(O)c1O)CCO2	1783567874	FUJSAVCJAWFUGI-ZFDYTMOGSA-N	416.386	-0.266	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@]2(C1)CN(C(=O)C1=NNC(=O)C1)CCO2	1785379954	ICXVZQRQIHKKMG-FQEVSTJZSA-N	411.418	-0.357	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CCN1C(=O)C=CC1=O	1793849002	ZIGGWKLZSJGNJI-QSTDJZKOSA-N	414.462	-0.202	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C[C@H]1NC(=O)NC1=O	1794209587	IHDXMUOJVDJQRF-MWGBLMRISA-N	421.454	-0.248	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1cncn1	1795855175	QGZRLVZMXJBJIQ-CWPLJXCYSA-N	410.434	-0.182	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2[C@H]3CC[C@@H]2C[C@H](NC(=O)c2cc(=O)n4[nH]nnc4n2)C3)c1	1799419044	VAUWRWHLGJNOBB-ZSBIGDGJSA-N	407.394	-0.422	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1CCN(C(=O)[C@@H](N)CCC(N)=O)[C@@H]1c1cccnc1	1803542178	BTWMPQBYAYOTGI-QSOKESPWSA-N	415.494	-0.282	30	20	HBED	
CN1CCN(CC(=O)N2CCOC[C@@]3(C2)CN(C(=O)C(C)(C)C#N)CCO3)CC1	1830057414	DTEZXXOUIXZGQN-HXUWFJFHSA-N	407.515	-0.760	30	20	HBED	
CNC(=O)CC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1831274825	MUFJVWRNRLURMA-NRFANRHFSA-N	421.494	-0.723	30	20	HBED	
CC(C)c1nc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)co1	1833348131	JTAMZLJQOXRDII-IBGZPJMESA-N	405.407	-0.044	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@]2(CN(C(=O)CC[C@H](N)C(N)=O)CCO2)C1	1835750416	WJEAEBYXGBTYSZ-GUYCJALGSA-N	418.441	-0.753	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(CO)on3)CCO2)C1	1838799163	PGSCEYNVDYVVCH-AUUYWEPGSA-N	407.423	-0.725	30	20	HBED	
CCOC(=O)O[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1839686903	YVZKOVBTYBXWRH-SCLBCKFNSA-N	412.395	-0.908	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)N1CCC[C@H]1CS(N)(=O)=O	440381656	JJJWATMAQZQSAN-ZDUSSCGKSA-N	410.452	-0.199	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)N[C@@H]2CCCN(Cc3ccccn3)C2=O)C1=O	573717175	VTJILIMELYODDB-IAGOWNOFSA-N	413.478	-0.066	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C(=O)NC[C@H](C)C#N	580341972	NDVOEFJSVSPCNE-GFCCVEGCSA-N	410.452	-0.070	30	20	HBED	
COC1(CO)CCN(C(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1	588868390	KRFYLYREHFMIFX-KRWDZBQOSA-N	414.462	-0.225	30	20	HBED	
COCCN(C)CCN1C[C@H](NC(=O)CNC(=O)c2ccc(C#N)cc2)CC1=O	588882236	NSFOSPAVVPSXHC-QGZVFWFLSA-N	401.467	-0.417	30	20	HBED	
CN(C)C(=O)CCN1CCC(NC(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	589407087	ZLAAQJSDTJKAEZ-UHFFFAOYSA-N	421.523	-0.105	30	20	HBED	
Cc1ccc(C(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)cc1S(=O)(=O)NCC#N	608869458	MRYJRQFEPZDHLM-CQSZACIVSA-N	414.509	-0.049	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)NCc2cc(OC)c(OC)cc2OC)CC1	728572915	QCLGZTIVDLWNPX-UHFFFAOYSA-N	418.494	-0.304	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cccs2)c(=O)n1CCS(C)(=O)=O	729674127	CLBLGOVDABTGKY-UHFFFAOYSA-N	423.541	-0.179	30	20	HBED	
C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)CN2CCS(=O)(=O)CC2)c1	745339548	HVRYXUOIFDYALN-UHFFFAOYSA-N	419.503	-0.410	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@H](C)C(=O)NC[C@H]2COc3ccccc3O2)CC1	761036748	IQPNKNORVVSSAC-CVEARBPZSA-N	422.507	-0.584	30	20	HBED	
C[C@@H](Oc1cccc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1)C(=O)O	771891345	MSXNEAKYVIWFGQ-SNVBAGLBSA-N	410.408	-0.752	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc2c(c1)CCC(=O)N2	771896807	JDOAVIHXKCABIM-UHFFFAOYSA-N	405.436	-0.329	30	20	HBED	
C=CCNC(=O)NC(=O)[C@@H](C)OC(=O)CCN1CCN(C(=O)[C@@H]2CCCO2)CC1	787001691	YVTZRYDTWYDMEG-CABCVRRESA-N	410.471	-0.357	30	20	HBED	
C[C@H](CC(=O)NCCC(=O)NS(C)(=O)=O)/N=C1/NS(=O)(=O)c2ccccc21	800553457	OFIKVQSWVNQTGQ-SNVBAGLBSA-N	416.481	-0.914	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NC[C@H]1CN(C(=O)c2ccccc2)[C@H]2CCN1C2)[C@@H]1CCCO1	809305990	LUTXNBLWZQKLTR-MUGJNUQGSA-N	424.501	-0.002	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn(C[C@@H](O)CO)c3)CC2)cc1	1629485706	PRWHHTPIXKNLIB-MRXNPFEDSA-N	419.463	-0.745	30	20	HBED	
CC(=O)N[C@H](C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21)C(C)(C)C	1784313330	YKXPRKXDKWSETR-YRBFXIGRSA-N	407.467	-0.395	30	20	HBED	
O=C(C#CC1CC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(=O)nc3cccnn13)C2	1793262402	HGKDEGYXLAYAOP-YVWYUNDQSA-N	407.430	-0.294	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)CS(C)(=O)=O)C2	1793354339	SDZZSAHHWOAVLN-DGXTUMSLSA-N	402.513	-0.152	30	20	HBED	
CC(C)(C)OC(=O)N1CC[C@@](O)(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CC#N)C1	1795083394	DFAUXAZGFWEKJB-IDLUEMFASA-N	422.482	-0.138	30	20	HBED	
C[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)NC(=O)c1cnccn1	1797871469	VBDZHBIRHXGKKO-BAYHKCFCSA-N	407.496	-0.497	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)Nc1nc2c(s1)C[C@H](NC(=O)C#CC(=O)O)CC2	1819473428	UNGQCPOLKRQINJ-XLKFXECMSA-N	410.408	-0.792	30	20	HBED	
COc1cc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC4CC4)CCO3)C2)nn1C	1831217915	DBLVAHGXGXWOSI-FQEVSTJZSA-N	402.451	-0.088	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)COc3cccnn3)C2)C1	1831401541	BOJIEMRNVRPMOK-JXFKEZNVSA-N	418.450	-0.650	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CS(C)(=O)=O)CCO2)C1	1835250587	VUHLYRDLUOZSGI-WMLDXEAASA-N	404.485	-0.922	30	20	HBED	
Cn1cncc1C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835673150	XRCCTBGENQXTAL-FQEVSTJZSA-N	418.498	-0.228	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCOC3)C2)C1	1835680782	LSGMDUJPRMXEDK-JXFKEZNVSA-N	408.499	-0.239	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1sc3nccnc3c1N)CCO2	1835881062	OMTWEHRLIJMZKT-SFHVURJKSA-N	401.448	-0.023	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@]2(COCCN(C(=O)Cn3cncn3)C2)C1	1837563472	YTSCSASTOWTELV-ZKSMDFIPSA-N	416.438	-0.553	30	20	HBED	
Cc1ccc(=O)n(C(C)(C)C(=O)N2CCO[C@@]3(COCCN(C(=O)CC#N)C3)C2)n1	1837657214	RTHIMEYZQKBIRH-HXUWFJFHSA-N	417.466	-0.343	30	20	HBED	
N#CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(=O)nc3sccn13)CCO2	1838414505	WQDACIVQLBUPHV-SFHVURJKSA-N	417.447	-0.260	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1)n1cnnn1	1838742197	WQZWCFKFBAYEPA-SCLBCKFNSA-N	414.426	-0.796	30	20	HBED	
Cc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1O	1840043708	PKFXSPBLHZLIDL-FQEVSTJZSA-N	402.403	-0.141	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccnc2N2CCOCC2)CC1	491124839	WQWJDMPCHSOSSJ-UHFFFAOYSA-N	416.482	-0.697	30	20	HBED	
C=CCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1	509000111	RSFNTSOLSZOVKZ-UHFFFAOYSA-N	419.486	-0.890	30	20	HBED	
CCCCNC(=O)C(C#N)=c1sc(=Cc2sccc2OC)c(=O)n1CC(N)=O	532448168	SOZHAPQAHDIBPK-UHFFFAOYSA-N	420.516	-0.115	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)NCc1cccc(-n2cncn2)c1	554241684	QMQDKNOYUUGVQI-UHFFFAOYSA-N	407.438	0.152	30	20	HBED	
COC(=O)c1cnn(C)c1NC(=O)C(=O)N1CCN(c2nccnc2C#N)C[C@H]1C	559697216	YDZMRJIOGBHPLH-LLVKDONJSA-N	412.410	-0.456	30	20	HBED	
CCN1CCN(CC(=O)[C@@H](C#N)C(=O)NCCc2ccc(OC)cc2)C(=O)C1=O	917035607	RDUQUJWWCAMUMQ-MRXNPFEDSA-N	400.435	-0.247	30	20	HBED	
C[C@@H](ON=C(N)c1ccc(N2CCC(O)CC2)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1	1318933612	OTOOKDLDXHYZHT-HIFRSBDPSA-N	424.523	-0.024	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1801006739	OJFYZGVAMZGSLD-KBYGAHRFSA-N	424.498	-0.337	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@@H](CNC(=O)[C@@H]2C[C@H](O)CN2)[C@H]1c1cccnc1	1807679368	GXMMWPVROJXTOI-VINWQNLFSA-N	400.479	-0.152	30	20	HBED	
CC(=O)N[C@@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)C(C)(C)C	1831093105	DLWZPRJYXMYFTR-PXNSSMCTSA-N	423.466	-0.918	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](C)NC(=O)CC)CCO2)C1	1831174527	BXLQCSGXFXEAKP-QINHECLXSA-N	409.483	-0.604	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@]2(COCCN(C(=O)CN3CCCCC3=O)C2)C1	1831224276	JCACAYAZEJFFCF-OAQYLSRUSA-N	403.479	-0.131	30	20	HBED	
N#CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCNC(=O)c1ccc[nH]1)CCO2	1832875406	DNLIWJIXLOTJBT-IBGZPJMESA-N	403.439	-0.495	30	20	HBED	
C=CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)CC[C@H](N)C(N)=O)CC2)CC1	1833474217	ZRNLWRBPXGXFPE-QAPCUYQASA-N	423.558	-0.258	30	20	HBED	
Cc1nc(C)c(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)s1	1834079471	PBPXDRUJIBKTTB-GOSISDBHSA-N	407.448	-0.082	30	20	HBED	
CN(C)C(=O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc(C#N)cc1)CCO2	1838950030	KCYNZEXOBDHEGD-FQEVSTJZSA-N	400.435	-0.284	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCOCC3)C2)C1	1839888277	ZGOVWFPMQMZTQJ-SFHVURJKSA-N	417.453	-0.014	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3n[nH]c4c3CCCC4)C2)C1	1840041962	RVKTVKXFLSZHBE-HXUWFJFHSA-N	416.434	-0.554	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCSCC3)C2)C1	1840156078	HWEGOQOUHTZBLA-YOEHRIQHSA-N	403.570	-0.190	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)S)CCO2)C1	1840157526	RXBOKZIRQWWLDS-DVOMOZLQSA-N	423.557	-0.911	30	20	HBED	
CCOC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1	428079376	QBTZUFFFCKSGJG-AGIUHOORSA-N	424.479	-0.202	30	20	HBED	
CS(=O)(=O)N1CCN(C(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)CC1	543923980	HXTLTIDPIRHXHI-UHFFFAOYSA-N	420.426	-0.075	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC[C@@H](CN(C)S(C)(=O)=O)C2)C1=O	553038826	WQOPKEKIOLFPGH-LBPRGKRZSA-N	400.457	-0.907	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)NCC1(N2CCCC2)CCOCC1	561355516	ATEQRCXABRWRRB-UHFFFAOYSA-N	417.514	0.016	30	20	HBED	
N#C[C@H]1CN(C(=O)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)CCO1	609283066	SLTDDJANYYVCHI-AWEZNQCLSA-N	408.436	-0.603	30	20	HBED	
CCOc1ccc(C#N)cc1NC(=O)C(=O)NCCN1CCN(S(C)(=O)=O)CC1	609812012	YBMCOEOGFZNCJK-UHFFFAOYSA-N	423.495	-0.411	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)CC1	728535651	BZEFRRJKCLDKKH-MGPUTAFESA-N	403.483	-0.619	30	20	HBED	
Cn1c(=O)c2cc(C(=O)OCC(=O)NCc3cccc(C#N)c3)cnc2n(C)c1=O	746944438	IWBDEWWKQCFJTQ-UHFFFAOYSA-N	407.386	-0.023	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(C3CCOCC3)C[C@@H]2C)c1=O	782899347	QWHRSANFQKOUKA-INIZCTEOSA-N	405.499	-0.314	30	20	HBED	
Cc1cccc(CNC(=O)[C@@H](C#N)C(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c1	786552439	MPUHVIWIHAXWEH-AWEZNQCLSA-N	408.418	-0.233	30	20	HBED	
C[C@@H](C(=O)NS(=O)(=O)CCN1C(=O)c2ccccc2C1=O)n1cnc(C#N)n1	798813747	HHTKMSBLOZQGQZ-JTQLQIEISA-N	402.392	-0.547	30	20	HBED	
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	825375061	GFLRPEXQWDHMLT-BBATYDOGSA-N	404.427	-0.580	30	20	HBED	
CN(C)CCCN(C(=O)CCN/C(O)=C1\N=CC=CC1=O)[C@H]1CCS(=O)(=O)C1	1319267969	XQALVBYHGSQCNI-YWMAMYRUSA-N	412.512	-0.130	30	20	HBED	
CCn1cc(C=c2sc(=C(C#N)C(=O)[C@@H]3CCCOC3)n(CC(N)=O)c2=O)cn1	1321540025	JKVRMELFAXVKMJ-CYBMUJFWSA-N	415.475	-0.890	30	20	HBED	
N#Cc1cccc(-c2nnc(CN3CCN([C@@H]4CS(=O)(=O)C[C@@H]4O)CC3)o2)c1	1324644773	OYLXMUAQFOWNJK-CVEARBPZSA-N	403.464	-0.116	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1C[C@]1(O)CCSC1	1360715939	YHGNGTOEEYTZNQ-SLEUVZQESA-N	416.529	-0.515	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCN3CCNC3=O)CC2)cc1	1676114502	ZPCWWYZIPDWXFP-UHFFFAOYSA-N	406.468	-0.401	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779018742	FPRMBZWSJALEQY-JLQXUIMWSA-N	405.499	-0.091	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)COc3ccc(O)nn3)C2)C1	1782677822	YMGADRWEZUITKS-JLTOFOAXSA-N	420.466	-0.036	30	20	HBED	
C#CCCC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cc(=O)n3[nH]cnc3n1)C2	1783164789	XDAXLDCFRQGZSQ-FOIQADDNSA-N	412.450	-0.042	30	20	HBED	
N#CC1(C(=O)N2CC[C@@]3(CN(C(=O)CS(=O)(=O)N4CCCC4)CCO3)C2)CCC1	1785364969	IWCDFXJBRZNYCD-LJQANCHMSA-N	424.523	-0.064	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@@H](NC)C(=O)O)C[C@@H]21	1788572632	CHLJEZLIAUBYLD-QMHWVQJVSA-N	411.499	-0.398	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCc3nc(N)n[nH]3)C[C@@H]21	1788574961	PIQZTYSAAWBCCZ-AJNGGQMLSA-N	420.514	-0.128	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)S)C[C@@H]21	1788640385	RAMPCVMSPRAMJZ-OLFNHAQQSA-N	416.496	-0.221	30	20	HBED	
CN[C@@H](CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)ON=C(C)C)[C@H]2C1)C(=O)O	1789955484	LSMANMNKJNZHRS-YXMSTPNBSA-N	412.487	-0.170	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@](C)(O)CC(=O)O)C2	1792490032	FWOLRFFTWQOZCZ-XTOKNNCISA-N	423.466	-0.950	30	20	HBED	
CN1Cc2ccccc2C[C@H]1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1793830737	NGLDSEVEDZWISH-NYUBLWNDSA-N	411.458	-0.279	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1ON=C(c2ccccc2)O1	1797642637	FKKIPDZGUALEKS-ACNBBOPNSA-N	413.386	-0.601	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCC(=O)NC1)C2	1797780974	LGEWBNDFJRTAPT-PDOICOKGSA-N	417.506	-0.199	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCS(C)(=O)=O	1801529503	GQOWRLWUDIIVAY-FQLMCAECSA-N	402.513	-0.416	30	20	HBED	
C=CCC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)Cn1cnc3c1c(=O)n(C)c(=O)n3C)C2	1802309449	MEQWGJJCYBMISH-BTTYYORXSA-N	414.466	-0.352	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)C3=COCC3)C2)C1	1829773917	ZLHOFJRAJYMKOI-XQQSMPNESA-N	405.451	-0.395	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCOC3=O)CCO2)C1	1831012978	KGQBVJMYWIRZMB-MAUKXSAKSA-N	415.512	-0.151	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cn(C)cn1)CCO2	1834448127	HSSKHVLZPVJEKX-FQEVSTJZSA-N	420.466	-0.001	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)n3cnnn3)C2)C1	1839228884	RLWXWFJUSVCFOB-IIDMSEBBSA-N	423.474	-0.509	30	20	HBED	
CC(C)(C)c1cc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)[nH]n1	1840042283	LNCHFAWWOGBXHW-FQEVSTJZSA-N	418.450	-0.135	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccnc(Cl)n3)C2)C1	1840042428	VAPXHMAGDDOWLV-QGZVFWFLSA-N	408.798	-0.712	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@]2(CN(C(=O)CCS(C)(=O)=O)CCO2)C1	1840548222	UCYWBUZMAVDSSI-KRWDZBQOSA-N	401.485	-0.573	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC2(CCCN2C(=O)c2cc(=O)n3[nH]cnc3n2)C1	1843008962	OWHJWLAIJMGXCD-ZDUSSCGKSA-N	400.439	-0.192	30	20	HBED	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C#N)cc1OC	463667626	HAUPDRNLTPWTRF-ZDUSSCGKSA-N	415.493	-0.119	30	20	HBED	
CNS(=O)(=O)C[C@@H]1CCCN1C(=O)c1ccc(C)c(S(=O)(=O)NCC#N)c1	488780662	KQLPXVYZXLAHCN-AWEZNQCLSA-N	414.509	-0.049	30	20	HBED	
C=CCNC(=O)CNC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1	537452849	FAXJRGOEZZGUMP-UHFFFAOYSA-N	406.468	-0.119	30	20	HBED	
N#Cc1ncn(CCNC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1	554297481	MOXVCJZDNUYVEM-UHFFFAOYSA-N	414.451	-0.262	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCc2ccc(OC)c(OC)c2)CC1	555621459	ZFKSRRKLYWJTNT-UHFFFAOYSA-N	418.494	-0.191	30	20	HBED	
C[C@H]1COCCN1CCNC(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	577381102	JILIUKFASGMODB-MAUKXSAKSA-N	413.478	-0.388	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2nc(S(C)(=O)=O)n3ccccc23)CC1	729255816	DMGCYEVXRDEFLX-UHFFFAOYSA-N	417.491	-0.365	30	20	HBED	
N#Cc1cnn(CCOC(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)c1N	729806297	BLAUPUDGFMZVOS-UHFFFAOYSA-N	418.435	-0.686	30	20	HBED	
Cn1c(N)c(C=NNS(=O)(=O)c2ccc(Br)cc2)c(=O)n(C)c1=O	749806976	IULMBUUROQUUFM-UHFFFAOYSA-N	416.257	-0.259	30	20	HBED	
CO[C@H](CNC(=O)OC(C)(C)C)CC(=O)[C@@H](C#N)C(=O)N1CCS(=O)(=O)CC1	774094627	LMIMAPPSBAUXGX-QWHCGFSZSA-N	417.484	-0.118	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NCC[C@](O)(c1nccn1C)C(F)(F)F)[C@@H]1CCCO1	787066204	FOIPUFSGYFUJTF-MKBNYLNASA-N	402.373	-0.027	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NC1CCN(S(=O)(=O)C(F)(F)F)CC1)[C@@H]1CCCO1	807781621	JUMIVZNWUUZOLK-RYUDHWBXSA-N	411.402	-0.286	30	20	HBED	
CC(C)[C@](C)(C#N)NC(=O)CN1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	920408237	JVIWFYCISFGVPM-ZBFHGGJFSA-N	420.557	-0.825	30	20	HBED	
Cn1c(=O)c2cc(C(=O)N=C3NS(=O)(=O)c4ccccc43)n(C)c2n(C)c1=O	1321407607	TYTSENWVYOCFQF-UHFFFAOYSA-N	401.404	-0.545	30	20	HBED	
CC(=O)N1CCN(CCn2c(-c3cnccn3)nnc2N2CCO[C@H](C#N)C2)CC1	1541005784	YOIIDHFRESCNPA-MRXNPFEDSA-N	411.470	-0.372	30	20	HBED	
CCC(CC)NC(=O)c1nnc(N2CCO[C@H](C#N)C2)n1C[C@]1(O)CCN(C)C1	1762302880	PKWMWHUZKUMKEG-BEFAXECRSA-N	405.503	-0.008	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1778786996	WDBTUWKOTXAOLZ-KBXCAEBGSA-N	405.411	-0.606	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC[C@]4(CN(C(=O)CNC(N)=O)CCO4)C3)c2c1	1782199235	XZOGZNGFZGLMGB-IBGZPJMESA-N	411.422	-0.454	30	20	HBED	
CS(=O)(=O)c1cncc(C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)c1	1783557766	QNJJRWJOCIAGTN-GOSISDBHSA-N	421.431	-0.983	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3c[nH]c(=O)cn3)C[C@@H]21	1788573051	OBQWWCJZCYATMU-DARAHFNDSA-N	404.467	-0.064	30	20	HBED	
N#CC1(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)c4cc(=O)nc5cccnn45)[C@H]3C2)CC1	1789197720	XHKCKBRYMSIYGE-DZKIICNBSA-N	422.445	-0.013	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1cc([N+](=O)[O-])cn1	1794004346	QVZSIJGYKNZAIK-IARIHHJXSA-N	421.454	-0.046	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1CC(=O)NC1=O	1794086437	NGXGKCHVTKCYGS-BTTYYORXSA-N	406.439	-0.314	30	20	HBED	
CN1CCN(CCC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2cc(C#N)c[nH]2)CC1	1798693955	JYPQQTVLWSKICW-XEMDLRDOSA-N	414.510	-0.273	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCN(C)CC1)C2	1799303791	ZIYXGCSALOVUKT-XEMDLRDOSA-N	422.526	-0.667	30	20	HBED	
C=CCC(F)(F)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN(C)C(=O)C(=O)O	1800263397	WPTGQTOVGPJJTI-PTEHBNRSSA-N	403.382	-0.670	30	20	HBED	
O=C(O)C#CC(=O)Nc1cc([C@@H]2CCCCN2C(=O)[C@H](O)N2CCOCC2)[nH]n1	1822201467	JLVLJTJKWADOKT-GUYCJALGSA-N	405.411	-0.860	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)[C@H]4CCC(=O)NC4)CCO3)C2)CCC1	1829961365	MXEQYKHFVFESFQ-MGPUTAFESA-N	404.467	-0.337	30	20	HBED	
C[C@@H](CS(C)(=O)=O)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831208328	LJRSMNHVWGVYSF-HNAYVOBHSA-N	412.508	-0.463	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)n3cncn3)C2)C1	1831437298	BESHJRRVRPQTGR-GPMSIDNRSA-N	407.471	-0.113	30	20	HBED	
Cc1noc(C)c1CC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1832561663	TYZRTLYPPVLCSM-LJQANCHMSA-N	405.407	-0.622	30	20	HBED	
COCCn1nccc1C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835342575	WOVLWIAOTJCZGB-FQEVSTJZSA-N	417.466	-0.097	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccnn3)CCO2)C1	1836210312	BHLNNOQRAFLIQT-CRAIPNDOSA-N	408.459	-0.465	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)n3cncn3)C2)C1	1837403603	WKKFHIWNTHRCGK-FTRWYGJKSA-N	421.498	-0.131	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C(=C)CC(=O)OCC)CCO2)C1	1839173349	LHZSMEPHJKYHRV-LAUBAEHRSA-N	422.478	-0.010	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1840176817	HOPKUVTWPAUKIB-VQTJNVASSA-N	408.451	-0.528	30	20	HBED	
C=CCOCCCC(=O)N1CCCC12CN(C(=O)c1cc(=O)n3[nH]nnc3n1)C2	1841604712	BLLIRCSMTZJNHK-UHFFFAOYSA-N	401.427	-0.388	30	20	HBED	
O=C(O)C#CC(=O)N1CC2(CCCN2C(=O)[C@@H]2CCc3nc(O)nc(O)c3C2)C1	1842060057	NOKBIIICVMDEDQ-LLVKDONJSA-N	400.391	-0.716	30	20	HBED	
O=C1NC(=O)[C@H](CC(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)C#CC2(O)CCCCC2)N1	1848131605	NVMOJSOWGRWWBW-KKUMJFAQSA-N	402.451	-0.515	30	20	HBED	
N#C[C@H]1CSCCN1S(=O)(=O)CCCS(=O)(=O)N1CCSC[C@@H]1C#N	443051506	QLHYKFJVESKFRW-STQMWFEESA-N	424.595	-0.082	30	20	HBED	
COCCN1CCCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1=O	470231240	BDTZYNRBCICILH-UHFFFAOYSA-N	408.480	-0.114	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccc(N3CCOCC3)c2)CC1	531159812	JTXQOAXENVXNGH-UHFFFAOYSA-N	415.494	-0.092	30	20	HBED	
COCCCn1nccc1C=c1sc(=C(C#N)C(=O)[C@@H]2CCOC2)n(C)c1=O	559154422	JZPASVBBEFRRGY-CYBMUJFWSA-N	402.476	-0.212	30	20	HBED	
CS(=O)(=O)NC[C@H]1CCC[C@H]1NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	580020388	NOMXWEUWNHDERJ-UKRRQHHQSA-N	414.509	-0.329	30	20	HBED	
C[C@H](C#N)CNC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	581465386	SAQWEZSDDVTAAK-YPMHNXCESA-N	410.452	-0.354	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CC[C@@H](CC(N)=O)C2)CC1	588977110	BQXYYJPPSLQEAI-HNNXBMFYSA-N	419.507	-0.412	30	20	HBED	
Cn1c(=O)n(CCC(=O)[C@@H](C#N)C(=O)N2CCS(=O)(=O)CC2)c2ccccc21	732909851	GZEUSYASBMALIQ-CYBMUJFWSA-N	404.448	-0.304	30	20	HBED	
COC(=O)[C@H](O)C1CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1	747516566	ASSOSBIHBHNRDH-MRXNPFEDSA-N	409.464	-0.112	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCSCC2)sc(=Cc2ccnn2CC)c1=O	758049593	IBLNZMKHXHPFDE-UHFFFAOYSA-N	413.528	-0.162	30	20	HBED	
CC(=O)N[C@@H]1CCCN(C(=O)COC(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1	795324029	LPAQYCBMCLAQIO-OAHLLOKOSA-N	422.463	-0.493	30	20	HBED	
C[C@H]1C[C@H](NC(=O)C(=O)NCCNc2ccc(C#N)cn2)C(=O)N1c1cnn(C)c1	809007014	NTAJKGFELKLMIO-WFASDCNBSA-N	410.438	-0.475	30	20	HBED	
CC#CCS(=O)(=O)NC(=O)Cn1cnc2c(c(Br)nn2C)c1=O	810779000	UXCYFLBGDUKWKY-UHFFFAOYSA-N	402.230	-0.638	30	20	HBED	
C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)Cn3cc(C#N)c(O)nc3=O)CC2)C1	1440688083	OTAQBSDJARVYHC-HUUCEWRRSA-N	416.482	-0.531	30	20	HBED	
N#CC[C@]1(O)CCN(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	1473583776	JJUBVPWWMASGGT-IBGZPJMESA-N	422.507	-0.326	30	20	HBED	
N#C[C@]1(F)CCN(c2nnc(C(=O)N3CCCC3)n2CC(=O)N2CCOCC2)C1	1750377798	IMODOELFJQZZHJ-GOSISDBHSA-N	405.434	-0.185	30	20	HBED	
Cc1nc[nH]c1CSCC(=O)N1CC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1778913430	ODCXXOHELWMGNJ-SFHVURJKSA-N	406.464	-0.131	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CCO[C@@]2(CCN(C(=O)[C@@H]3C[C@H](O)CN3)C2)C1	1781042646	AKEXYSJJYGWTQZ-VYGOWBLNSA-N	410.471	-0.932	30	20	HBED	
C#CCCCC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CN1C(=O)CNC1=O)C2	1782188161	IGRDGMBBTBRUJI-FOIQADDNSA-N	404.467	-0.144	30	20	HBED	
COC(=O)[C@@H]1CCC[C@@H](C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)C1	1783567560	RZXWEHIUJGSDTR-SXGZJXTBSA-N	406.435	-0.116	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3c[nH]c(=O)cn3)[C@H]2C1	1789292508	NMTWQGNCBSMJDH-MYVDIJBLSA-N	415.450	-0.778	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1cc(C)[nH]n1	1797851806	YFJGHWVNULPURY-CXMDPZGFSA-N	401.467	-0.291	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(=O)ccn1C	1798525565	HERZJLQYSFMIOK-CXMDPZGFSA-N	414.462	-0.553	30	20	HBED	
N#Cc1c[nH]c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2cc(C(=O)O)ncn2)C3)c1	1798693386	SLJMPKORTZNTRI-DRXBFXEBSA-N	410.390	-0.108	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CC[C@H]3CCC(=O)N3C1)C2	1800778543	GYHBFPQOHBJDQZ-RSEPMYMBSA-N	403.435	-0.935	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)CN4CCN(C)CC4)C3)C2)C1	1829668763	BTCIOEPJVROAGN-OAQYLSRUSA-N	406.527	-0.344	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](O)c3ccco3)CCO2)C1	1829812906	FKFYNDVIRRCCPH-OXFYSEKESA-N	406.435	-0.192	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@@H]2CCC(=O)NC2)CCO3)c1	1829956574	OWXQQIOQNYSCOX-QRWLVFNGSA-N	415.450	-0.517	30	20	HBED	
CN1CC(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)C(C)(C)NCCC#N)CCO3)C1	1835680671	JFLNYFMORFTKHK-HXUWFJFHSA-N	407.515	-0.714	30	20	HBED	
N#CCCC(=O)N1CCC(OC2CCN(C(=O)[C@@H](O)N3CCOCC3)CC2)CC1	1837795381	XBKRILFBLANMBN-HXUWFJFHSA-N	408.499	-0.061	30	20	HBED	
CC(=O)N(C)[C@H](C)C(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1	1838107100	VYLOLABFYJTAGT-CQSZACIVSA-N	407.467	-0.060	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc(O)[nH]3)C2)C1	1839174963	GKXAMRLEHUOLCR-LJQANCHMSA-N	422.438	-0.305	30	20	HBED	
Cc1cc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)ccc1O	1839309992	YSONCCSCAJEBTE-FQEVSTJZSA-N	402.403	-0.141	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccnc4ncccc34)C2)C1	1840044654	PTNUALRAVIBDDL-NRFANRHFSA-N	424.413	-0.212	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)[C@@H](C)NS(=O)(=O)CC)C1	1841579967	VWTYKUFWJPMBSH-WBTMPAOCSA-N	412.512	-0.624	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)N1CCN([C@H](C#N)c3ccccc3)CC1)c(=O)n2C	16150759	KJXKOOCEWWCMTA-MRXNPFEDSA-N	421.461	-0.157	30	20	HBED	
C[C@H](NS(=O)(=O)c1cnn(C)c1)C(=O)N1CCN(c2cc(C#N)ccn2)CC1	445670506	RTHDKVYUBSXCKM-ZDUSSCGKSA-N	403.468	-0.298	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NCCN2C(=O)CNC2=O)cc1	503273976	GASBPSOSPAKTCS-UHFFFAOYSA-N	423.451	-0.900	30	20	HBED	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C(=O)NCCn1cnc(C#N)n1	508357944	CPRTWUBOROXZAM-UHFFFAOYSA-N	402.367	-0.292	30	20	HBED	
C=CCn1c(-c2nnc(O)c3ccccc23)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1	508847657	KXNLBBKLUAWTSC-GFCCVEGCSA-N	420.433	-0.073	30	20	HBED	
C=CCNC(=O)CNC(=O)Nc1ccc(NC(=O)CCN2C(=O)CNC2=O)cc1	544637246	BFXQJYPATGUGFT-UHFFFAOYSA-N	402.411	-0.009	30	20	HBED	
C[C@H](NC(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O)[C@H]1CN(C)CCO1	588869886	UNNRWTAEVLGCSU-BMGDILEWSA-N	413.478	-0.389	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)[C@H]3CC(=O)N([C@@H]4CCS(=O)(=O)C4)C3)CC2)nc1	604195536	HTWCSMPRNVPGFT-JKSUJKDBSA-N	417.491	-0.363	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N(CCO)CCN1CCOCC1	611136417	LMKGJZMWXXCRRJ-OAHLLOKOSA-N	410.496	-0.622	30	20	HBED	
CC(=O)NC[C@H]1CN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CCO1	735479122	RBTPEBLVMFBQNO-AWEZNQCLSA-N	408.480	-0.131	30	20	HBED	
C#CCOCCNC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	752439030	MRCQWNAXASTURT-CQSZACIVSA-N	415.493	-0.077	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)Nc2ccc(C(=O)OCC)cc2)CC1	761031703	AQOJHZHGZKKMKI-UHFFFAOYSA-N	408.480	-0.113	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)N1CCN(c2ncccc2C(N)=O)CC1	787755965	NKKPVRFZKKNGCH-UHFFFAOYSA-N	422.449	-0.676	30	20	HBED	
Cn1cc(/C=C\C(=O)c2cccc(S(=O)(=O)NCCC(=O)O)c2)c(=O)n(C)c1=O	884068566	WIBLJVIZIPEUQB-SREVYHEPSA-N	421.431	-0.267	30	20	HBED	
CS(=O)(=O)N1CC[C@H](Cn2c(-c3cnccn3)nnc2N2CCO[C@@H](C#N)C2)C1	1316352600	WXKJYZDPLBPBPY-KBPBESRZSA-N	418.483	-0.255	30	20	HBED	
N#C[C@H]1CN(C(=O)[C@H](CC(N)=O)NC(=O)Cc2cccc(F)c2)CCN1C1CC1	1471133926	ZXPFGCIVIBVSIO-IRXDYDNUSA-N	401.442	-0.073	30	20	HBED	
CCN(CC)CCN(C(=O)Cn1cc(C#N)c(O)nc1=O)[C@@H]1CCS(=O)(=O)C1	1636550516	YKSBUBFOZRZIMJ-CQSZACIVSA-N	411.484	-0.822	30	20	HBED	
CC(C)NC(=O)CNS(=O)(=O)CCC(=O)N1CCN(c2ccc(C#N)nc2)CC1	1644911942	JYFKAUIOPUWHAP-UHFFFAOYSA-N	422.511	-0.564	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CC[C@]2(C1)CN(C(=O)[C@H](O)N1CCOCC1)CCO2	1779139506	WEQBFLADJZZKNE-UAOQYHQXSA-N	420.466	-0.821	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)[C@H]3CCNC(=O)C3)C2)C1	1784031407	QHFLEGZJWURIEO-AVRQMUFYSA-N	404.467	-0.799	30	20	HBED	
O=C(CN1CCS(=O)(=O)CC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC3CC3)C[C@@H]21	1785032611	RNIMXSSDEPRJBA-BZSNNMDCSA-N	423.535	-0.890	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=C\C(=O)NCC=C)C2	1792485589	DNXPMLIVKHUUIF-BPMVRJKJSA-N	416.478	-0.707	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCn1ccnn1)C2	1792491271	GDGDOMATXUTEDE-KQORHLAWSA-N	402.455	-0.884	30	20	HBED	
O=C(C#Cc1ccccc1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@H]1NC(=O)NC1=O)C2	1795274723	OOHOWJYRXISKBJ-YYAJDYIMSA-N	410.430	-0.774	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNC(=S)NCC)C2	1797711563	WPIWKKOLDRWBEU-FQLMCAECSA-N	412.556	-0.367	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc([N+](=O)[O-])o1)CCO2	1829490162	ROMYBOFKFFWVQV-KRWDZBQOSA-N	407.335	-0.654	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCCO3)C2)C1	1829771849	XNXPSMAHJLJZNA-MARJLNQVSA-N	407.467	-0.520	30	20	HBED	
Cn1nncc1C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1833231977	HGRKKJFUIPZILQ-CIPMJJFUSA-N	419.486	-0.643	30	20	HBED	
C#CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)Cn3cncn3)CC2)CC1	1833464625	KTPIVKVZAAHNCC-MRXNPFEDSA-N	402.499	-0.112	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(C)no1)CCO2	1834217530	BCHXZYXNYBVVAV-BBIZLLLXSA-N	418.450	-0.089	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CCN3CCN(C)CC3)CCO2)C1	1835405468	ZYXASNNFZYOAIH-LPHOPBHVSA-N	414.572	-0.601	30	20	HBED	
N=C(N)SCC(=O)N1CCO[C@@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1835512435	LVFRNJUSUQMYGZ-BNCIXXGISA-N	423.495	-0.218	30	20	HBED	
O=C(NC1CCN(C2CCN(C(=O)C#CC3CC3)CC2)CC1)[C@@H](O)N1CCOCC1	1835761590	YMJABRDJOHBEGG-JOCHJYFZSA-N	418.538	-0.378	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3)C2)C1	1839223804	IMNFOTKWQWNXAU-ZRGWGRIASA-N	410.471	-0.478	30	20	HBED	
C[C@H](Nc1ccccn1)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840042478	XCDIQWRESZGRMO-MGPUTAFESA-N	416.434	-0.574	30	20	HBED	
COc1ccccc1NC(=O)CN1CCN(S(=O)(=O)N2CCO[C@H](C#N)C2)CC1	409513412	MJKHOWUYTRLFPL-OAHLLOKOSA-N	423.495	-0.280	30	20	HBED	
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)Nc1ccn(CC(=O)N2CCOCC2)n1	437038588	PMFHTAHPZJRDSA-YOEHRIQHSA-N	405.455	-0.222	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)N(C)C[C@H](O)CN1CCOCC1	441002365	RTIZLUJYKUPAPF-INIZCTEOSA-N	420.466	-0.327	30	20	HBED	
COC(=O)c1cn(C2CN(C(=O)C(=O)Nc3cnn(-c4ncccc4C#N)c3)C2)nn1	442471231	GLXIQTFHDJRREW-UHFFFAOYSA-N	421.377	-0.461	30	20	HBED	
CN(CC(N)=O)C[C@@H]1CN(C(=O)[C@H]2CCC(=O)N2Cc2cccc(C#N)c2)CCO1	476683110	CLAKDWJFTBNJSK-QZTJIDSGSA-N	413.478	-0.306	30	20	HBED	
CNS(=O)(=O)C[C@H]1CCCN1C(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1	482858154	OKJSRQMGWIAHPM-TZMCWYRMSA-N	414.509	-0.235	30	20	HBED	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(C(=O)CC#N)CC2)cc1	503641651	DWXLVVDJEINXPC-ZDUSSCGKSA-N	421.479	-0.104	30	20	HBED	
CCS(=O)(=O)NCCS(=O)(=O)N[C@H]1CCCN(c2ccc(C#N)cc2)C1=O	503708406	NEEOKTHTDLCZCZ-HNNXBMFYSA-N	414.509	-0.088	30	20	HBED	
COc1ccc(CC(=O)N2CCN(CC#N)CC2)cc1S(=O)(=O)N1CCOCC1	525331143	GRNLSRIGVHDLTM-UHFFFAOYSA-N	422.507	-0.074	30	20	HBED	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)NC)CC2)cc1	549713568	YDHQKZARDPAKPJ-UHFFFAOYSA-N	402.498	-0.627	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@H]2CCCC[C@H]2NS(C)(=O)=O)C1=O	553088264	UJWBCBJOZRAMKD-NWDGAFQWSA-N	400.457	-0.813	30	20	HBED	
COCCN(C(=O)CN1CCN([C@@H](C#N)C(C)C)CC1)[C@@H]1CCS(=O)(=O)C1	610538993	PXHGYVMAZGRWGJ-SJORKVTESA-N	400.545	-0.186	30	20	HBED	
CS(=O)(=O)NCCn1c(=C(C#N)C#N)sc(=Cc2ccccc2[N+](=O)[O-])c1=O	727163427	ZHTXPXQCTSKRTD-UHFFFAOYSA-N	419.444	-0.606	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NC(=O)c2ccc(S(=O)(=O)CC(N)=O)cc2)c1	744013602	BVEBXHCVFXGOCW-UHFFFAOYSA-N	407.429	-0.064	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc2c(c1)OCCCO2	771897982	MJCDJTPSJIRULI-UHFFFAOYSA-N	408.436	-0.052	30	20	HBED	
C#CCN(C(=O)C(=O)N1C[C@@H](C(=O)OC)Oc2ccccc21)[C@H]1CCS(=O)(=O)C1	783478902	GHSNPPXTWJIEBO-BBRMVZONSA-N	420.443	-0.398	30	20	HBED	
COCCO[C@H]1C[C@@H](CO)CN(C(=O)C(=O)NCCNc2ncccc2C#N)C1	787774271	GJHYATDMRIFXHN-ZBFHGGJFSA-N	405.455	-0.646	30	20	HBED	
C=CCn1c(-c2cnccn2)nnc1S(=O)(=O)CC(=O)N1CCN(C(C)=O)CC1	1323532648	KCYOMAIVTYUUES-UHFFFAOYSA-N	419.467	-0.615	30	20	HBED	
CCCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@](F)(C#N)C1	1547248398	OULKGDPPGDVYGB-ABAIWWIYSA-N	401.468	-0.144	30	20	HBED	
CCNC(=S)NCC(=O)N1CCO[C@@]2(CCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1780335922	QPUBCPFKOFGPGJ-SFHVURJKSA-N	404.496	-0.186	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)COc3ccc(O)nn3)C2)C1	1782677826	YMGADRWEZUITKS-VLIAUNLRSA-N	420.466	-0.036	30	20	HBED	
O=C1C[C@H](C(=O)N2CC[C@]3(CN(C(=O)/C=N/O[C@@H]4CCCCO4)CCO3)C2)CCN1	1784036193	QEHGHVOIGFQKIS-KJFLKXNCSA-N	422.482	-0.129	30	20	HBED	
C=CCOCCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CS(C)(=O)=O)[C@H]2C1	1786645007	OQWOFJJWUFZSBK-JYJNAYRXSA-N	402.513	-0.007	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](S)C(C)C)C[C@@H]21	1788469522	NHEUGKLLXYJBJZ-SMSYFYOWSA-N	417.528	-0.015	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nc3ncccn3n1)C2	1793356866	BYGJWHYHTFJQRI-APIJFGDWSA-N	400.439	-0.081	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1ccnc1C	1800274577	WVLHXFVRPLVCEY-DFVPARBNSA-N	401.467	-0.360	30	20	HBED	
COC(=O)[C@H]1CC=CC[C@H]1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800780985	BRWFXCZVASAWJQ-FQRJBHLQSA-N	404.419	-0.581	30	20	HBED	
N#CCCC(=O)N1CC[C@H](CNC(=O)c2cc(=O)n3[nH]nnc3n2)[C@@H]1c1cccnc1	1807948700	UIXCESAZJBMTPQ-DYVFJYSZSA-N	421.421	-0.169	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@H]1CCc2nc(NC(=O)[C@@H](N)CCC(N)=O)sc2C1	1814800834	UEWILANLBSZFSI-WOPDTQHZSA-N	407.496	-0.314	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CS(=O)(=O)CC)C2)C1	1831419492	MRXZMFSBWDBCNP-CRAIPNDOSA-N	418.512	-0.531	30	20	HBED	
Cc1nc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)ccc1F	1833467369	WJIFHCBNNIFHPQ-LJQANCHMSA-N	405.382	-0.313	30	20	HBED	
NC(=O)NCC(=O)N1CCOC[C@@]2(CN(C(=O)C#Cc3ccccc3)CCO2)C1	1835103775	FUOBCAPGFVNPQG-HXUWFJFHSA-N	400.435	-0.837	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1CCOC[C@@]2(CN(C(=O)CC[C@H](N)C(N)=O)CCO2)C1	1835743891	RIPFSUFMSSCWPO-LLGFUMIMSA-N	422.526	-0.196	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1837376560	BWCZAEGMNULREB-LIRRHRJNSA-N	407.471	-0.546	30	20	HBED	
COCCn1ccc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@H](C)S)CCO3)n1	1840160304	DKOPILDMUAVRHQ-KSSFIOAISA-N	412.512	-0.082	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCN(C)CC3)C2)C1	1840161269	JKTVGJGFHHSWNT-YJBOKZPZSA-N	400.545	-0.992	30	20	HBED	
Cn1c(=O)n(C)c2cc(NC(=O)C(=O)N(CCC#N)CCN3CCOCC3)ccc21	446532005	SAXZOBAZVBXSRZ-UHFFFAOYSA-N	414.466	-0.110	30	20	HBED	
CC(C)(C)OC(=O)C[C@](C)(C#N)C(=O)N1CCN(S(=O)(=O)c2nc[nH]n2)CC1	469144300	UWGKJQAKAFVOJR-MRXNPFEDSA-N	412.472	-0.101	30	20	HBED	
CN(CCCN(C)C(=O)CN=c1ccc(C#N)c[nH]1)C(=O)CN=c1ccc(C#N)c[nH]1	489566462	MXZOGJWZSFYJRY-UHFFFAOYSA-N	420.477	-0.105	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)N[C@H](C)COC)sc(=Cc2ccccn2)c1=O	523743749	JMCJCRVOIBITGU-CQSZACIVSA-N	416.503	-0.005	30	20	HBED	
COC(=O)c1cn([C@@H]2CCCN(C(=O)C(=O)Nc3cc(C)n(CCC#N)n3)C2)nn1	545853598	HZJMBBHUGVOXTQ-CYBMUJFWSA-N	414.426	0.286	30	20	HBED	
Cn1ncnc1[C@@H]1COCCN1C(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2F)n1	551743691	FSFBABQBLFLOOH-HNNXBMFYSA-N	424.396	0.550	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2ccc(C)cn2)c(=O)n1-c1ccc(C(N)=O)cc1	558709898	MBSASWDSQWKCOT-UHFFFAOYSA-N	419.466	-0.050	30	20	HBED	
CCS(=O)(=O)N1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	576971467	WHCHWVFPGCDLFB-UHFFFAOYSA-N	400.482	-0.670	30	20	HBED	
COc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)N2CCN(CC#N)CC2)cc1	611643529	DSLVIVBQEMYFFS-YOEHRIQHSA-N	408.480	-0.513	30	20	HBED	
COC(=O)CN1CCN(c2ccc(NC(=O)C(=O)N3CCO[C@H](C#N)C3)cc2)CC1	730071941	DYPKHNAJUZSACC-QGZVFWFLSA-N	415.450	-0.329	30	20	HBED	
CC(C)(CNC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21)NS(C)(=O)=O	731651303	BVNKVLYMRZFEJR-UHFFFAOYSA-N	402.498	-0.441	30	20	HBED	
CN(C)CCNC(=O)C1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	733169199	VZNULNRSAOBBES-UHFFFAOYSA-N	421.523	-0.359	30	20	HBED	
COc1ccc([C@]2(C)NC(=O)N(N=Cc3c(N)n(C)c(=O)n(C)c3=O)C2=O)cc1	749812260	LBRQSGLGYHGSCV-SFHVURJKSA-N	400.395	-0.524	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@@H](C)C(=O)NCc2ccc(OC)c(OC)c2)CC1	761035661	BRHSGZKPKXGQNT-HNNXBMFYSA-N	424.523	-0.206	30	20	HBED	
CN(C)S(=O)(=O)c1ccc(O)c(C(=O)NCCN/C(O)=C2/N=CC=CC2=O)c1	768079038	OYPREJPUDFBLIO-ICFOKQHNSA-N	408.436	-0.101	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc2c(c1)OCC(=O)N2	794922408	IWYMVEXMRCVGSI-UHFFFAOYSA-N	407.408	-0.883	30	20	HBED	
C[C@H]1C[C@H](NC(=O)C(=O)NCCNc2ncccc2C#N)C(=O)N1c1cnn(C)c1	809006008	UYHJPGGCPXNJDH-WFASDCNBSA-N	410.438	-0.475	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1CCCn1cccn1	1761502748	RTAUEDQWOBGTGU-UONOGXRCSA-N	408.488	-0.096	30	20	HBED	
COc1ccc(C(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)C#CC(=O)O)C2)nn1	1782013561	VNLCOIUNJJSIRF-AUUYWEPGSA-N	402.407	-0.299	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(CCN(C(=O)CN(C)C(=O)C(=O)O)C2)C1	1782745739	QWVSICQMNWGNDM-IBGZPJMESA-N	411.455	-0.658	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc3c(n1)NC(=O)CC3)C2	1800776014	OCWUSMLNSWINAZ-IVWMJMPLSA-N	412.402	-0.743	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N[C@@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825674288	GFNWOXWQUVFKFC-XLFHBGCDSA-N	409.420	-0.241	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccn(C)n3)C2)C1	1829764579	OEYINJJXEFQUOB-FBQMEGEOSA-N	417.466	-0.652	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)COCCOC)CCO2)C1	1835240076	PFYAWYLBXVFYOB-QFBILLFUSA-N	400.472	-0.303	30	20	HBED	
C[C@@H](Cc1ccncc1)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1839661195	PLWDUZNXRDJDGS-HRAATJIYSA-N	415.446	-0.195	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)CCn3ccnn3)CCO2)C1	1840448352	MBOVQZIBEOUXBX-JXFKEZNVSA-N	421.498	-0.302	30	20	HBED	
O=C([C@@H](O)N1CCOCC1)N1CC2(CCCN2C(=O)/C=N/O[C@@H]2CCCCO2)C1	1844301261	BRKDHAQVAQEPRU-MHENUPEQSA-N	410.471	-0.631	30	20	HBED	
COc1ccc(NC(=O)Cn2c(=O)c(C#N)cn(C)c2=O)cc1S(=O)(=O)N(C)C	11461185	URRUOJSCCMMRKY-UHFFFAOYSA-N	421.435	-0.684	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)N(CCC#N)c2ccccc2)n(C)c1=O	107843717	MVHPCPICWWCRLA-UHFFFAOYSA-N	424.417	-0.076	30	20	HBED	
N#Cc1cccc(-n2ccc(C(=O)N[C@@H]3CS(=O)(=O)C[C@@H]3N3CCOCC3)n2)c1	409613571	QNJDATDOUVSXCE-MSOLQXFVSA-N	415.475	-0.028	30	20	HBED	
CC[C@@H](NC(=O)C(=O)Nc1cnn(-c2ncccc2C#N)c1)C(=O)N1CCOCC1	460730061	UZPBSTMDZJNVOS-OAHLLOKOSA-N	411.422	-0.169	30	20	HBED	
C[C@@H](C(=O)N1CCOCC1)N1CCN(C(=O)C(=O)Nc2sccc2C#N)CC1	550883859	UYZMMJJDSHKZBN-ZDUSSCGKSA-N	405.480	-0.050	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(S(C)(=O)=O)cc2)CC1	559626294	PTJLMQVBRJXMMO-UHFFFAOYSA-N	422.507	-0.847	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1	570764099	GKWPOMLHUSSJHN-CQSZACIVSA-N	400.482	-0.623	30	20	HBED	
N#Cc1ncn(-c2ccccc2NC(=O)C(=O)N(CCO)CCN2CCOCC2)n1	589415658	ZJIOYWBLKNDTAX-UHFFFAOYSA-N	413.438	-0.769	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)C1	609594827	JDIMXMFQWJUNBW-OAHLLOKOSA-N	414.509	-0.281	30	20	HBED	
Cc1ccnc2nc(C(=O)NCC#CCNC(=O)c3nc4nccc(C)n4n3)nn12	680339407	GFJNGCQQFQECGJ-UHFFFAOYSA-N	404.394	-0.658	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)Nc2ccc(S(C)(=O)=O)cc2)C1=O	726042988	ODLSGDZZKWQSLR-UHFFFAOYSA-N	423.403	-0.451	30	20	HBED	
CN(CCc1ccccn1)C(=O)CNC(=O)C/N=C1/NS(=O)(=O)c2ccccc21	727337133	CZOGDPXPUIYBPE-UHFFFAOYSA-N	415.475	-0.063	30	20	HBED	
Cn1nnnc1-c1cccc(S(=O)(=O)NCCN/C(O)=C2/N=CC=CC2=O)c1	742294762	CKKFENCKYOSLPE-PEZBUJJGSA-N	403.424	-0.318	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)NN2CCCNC2=O)c1	756238678	CQKPVYYNLRRIBM-STZFKDTASA-N	422.467	-0.116	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(CCNC(=O)C(=O)NC2CCN(CC#N)CC2)CC1	790324243	GABMMQWNPYWTSB-UHFFFAOYSA-N	422.530	-0.241	30	20	HBED	
C=C[C@@H](O)C(=O)OCC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	814550577	NBNGGZRLGOAGLI-CQSZACIVSA-N	413.408	-0.482	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NCc2ccc(CN3CCC(C(N)=O)CC3)cc2)CCO1	1191357199	RNDOSNDXYZZKFK-GOSISDBHSA-N	421.523	-0.057	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)CNS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1	1325929324	ZBAJARHWWNMJEB-UHFFFAOYSA-N	420.491	-0.089	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cnn(CC)c2)c(=O)n1C[C@H]1CCOC1	1335129307	YQACRPBVZMSUJQ-CQSZACIVSA-N	413.503	-0.032	30	20	HBED	
N=C1NCCN1CC(=O)N1CCO[C@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779016938	VUBCYGLSZVAACI-OZNZCJATSA-N	405.503	-0.872	30	20	HBED	
C#CCCC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CNCP(=O)(O)O)C2	1783164737	SJLBPVCUTIOEDU-RHSMWYFYSA-N	401.400	-0.362	30	20	HBED	
C[C@H](C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C3(C#N)CC3)[C@H]2C1)N1CCN(C)CC1	1786697031	PTRHZMQQWHKBGY-OWSLCNJRSA-N	403.527	-0.094	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)NC(=O)C=C)C2	1792490321	WLEXVKFJVFJEPG-DJVQXVKTSA-N	404.467	-0.875	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(N3CCN(C)CC3)CC1)C2	1793345150	JYLMHQIJIRNLLK-AKHDSKFASA-N	418.538	-0.606	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc2n(n1)CCCO2	1797435728	YFEOOZNAXWFZFM-AFIMGQEJSA-N	402.451	-0.093	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccc2c1NC(=O)C2=O	1797540283	XLYRCKSIHMBCBP-CULMDFNYSA-N	411.370	-0.887	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1797967603	JRTYSZZQRFHFDB-OROWCEIXSA-N	423.514	-0.801	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CCC(=O)N1C	1799374139	XGCDVVFZZMABHL-KRXQYRFLSA-N	407.467	-0.294	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccnnc3O)C2)C1	1831396661	OXTYBLOXLIUPIU-IFXJQAMLSA-N	404.423	-0.710	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc[n+]([O-])c3)C2)C1	1831418869	GVBDWGVLSDPOGX-UZLBHIALSA-N	405.451	-0.019	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C3=NN(C)C(=O)CC3)CCO2)C1	1832370865	MXIDRBUBFXXKML-QRWLVFNGSA-N	420.466	-0.911	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CCN3CCOCC3)CCO2)C1	1835449503	HUYSKDXAEUBYQL-MAUKXSAKSA-N	401.529	-0.517	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C4=NNC(=O)C4)CCO3)C2)cc1	1837364189	UEMHQXKAHSBFMK-FQEVSTJZSA-N	411.418	-0.496	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cccc(C#N)c3)C2)C1	1839163453	MCNLLPZVLOTOPS-MGPUTAFESA-N	400.435	-0.237	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3nccn3)CCO2)C1	1839236674	GCCCHMCTZFGYNS-IBGZPJMESA-N	421.454	-0.756	30	20	HBED	
COc1cc(F)ccc1C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840043996	HEKKCMNKJDVAIM-FQEVSTJZSA-N	420.393	-0.008	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CCO2	1840609093	OHZRMILXUILFDJ-JIYIMXKPSA-N	422.478	-0.155	30	20	HBED	
C=CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CN1C(=O)CSC1=S)CCO2	1840897298	UWPKBOCBIAQPID-KRWDZBQOSA-N	413.521	-0.121	30	20	HBED	
C=C(C)CN(CC)C(=O)[C@@H](C)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	51768576	YOISGNFFTSDROZ-QGZVFWFLSA-N	401.577	-0.091	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1	55414264	RBYVRNVXWHJUHF-UHFFFAOYSA-N	400.482	-0.558	30	20	HBED	
Cc1ccc(C#N)cc1NC(=O)C(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1	60634477	HEMURKIAILMTAU-UHFFFAOYSA-N	421.479	-0.474	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)N2CCC[C@@]3(CCCCO3)[C@H]2C#N)n(C)c1=O	468659213	JHUVMLVKCJMFJD-YJYMSZOUSA-N	400.439	-0.112	30	20	HBED	
Cn1cc(S(=O)(=O)NCC(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)cn1	489205074	MJECAHSFCYOKCT-INIZCTEOSA-N	416.463	-0.513	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1	539690167	UIGXXNQFSRRZNA-UHFFFAOYSA-N	402.860	-0.053	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)N[C@@H](C)c2cccc(S(N)(=O)=O)c2)C1=O	555734384	JSUMSWGXMRRDAM-SWLSCSKDSA-N	408.480	-0.244	30	20	HBED	
N#Cc1ccc(CS(=O)(=O)CC(=O)N[C@H]2CCN(CCN3CCOCC3)C2)cc1	609668211	JWSPJHPXHJQIFR-IBGZPJMESA-N	420.535	-0.004	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2nnn(-c3cccc([N+](=O)[O-])c3)c2C)CC1	728536297	SQXMPQUCXJXYTM-UHFFFAOYSA-N	411.422	-0.009	30	20	HBED	
Cn1cc(N2CC[C@@H](OC(=O)CNS(=O)(=O)c3ccccc3C#N)C2=O)cn1	732321353	QDGHLVBKJDUSDI-CQSZACIVSA-N	403.420	-0.081	30	20	HBED	
Cn1c(=O)c2ccc(C(=O)OCC(=O)NCc3cccc(C#N)c3)nc2n(C)c1=O	746569203	JDNPATHXNDPHFR-UHFFFAOYSA-N	407.386	-0.023	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCCC[C@@H]2C(N)=O)cc1	749006006	SDNWGHPNEUQZEW-CQSZACIVSA-N	408.436	-0.754	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NC[C@@]2(O)CCOC2)c1	755089943	PMDQJBMFZOBKJC-CQHJRZBDSA-N	424.479	-0.295	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCN(CC)CC2)sc(=Cc2ccnn2CC)c1=O	758082750	HFUIVFZMVZVUGZ-UHFFFAOYSA-N	424.530	-0.573	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2ccc(NC(C)=O)cc2)c1=O	758090498	SFXGIRXCFHMRIF-UHFFFAOYSA-N	424.482	-0.233	30	20	HBED	
CCN(C[C@@H](C)C#N)C(=O)CN1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	920409864	KVVXMLRFFNXEAL-GJZGRUSLSA-N	420.557	-0.871	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)CCNC(=S)NC)C2)C1	1779035308	DVUAHZVRBSILSP-HMECNJMJSA-N	423.539	-0.841	30	20	HBED	
CN(C)C(=O)c1cccc(C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)c1	1783568348	VCRVDNQJVHCKOO-OAQYLSRUSA-N	413.430	-0.080	30	20	HBED	
C#CCCC(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H](Cc1cnc[nH]1)NC(C)=O)CCO2	1785427391	PIRKIWFESFZRRR-XLIONFOSSA-N	401.467	-0.300	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(C#N)CC1)C2	1799681724	JDSUNWOHCHRHRK-QVHKTLOISA-N	408.455	-0.277	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)n1ccnn1	1800268835	CJRDNHDRSVBMFE-MPTYRVRUSA-N	405.455	-0.062	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](N)[C@H](C)CC)C2)C1	1829765311	UMJBJJIRCBTDPW-UFYVJBOISA-N	422.526	-0.325	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=C(\C)NC(C)=O)C2)C1	1831399258	UBMVGMVOALMVEO-JIFRPHPKSA-N	407.467	-0.479	30	20	HBED	
Cc1ccncc1CCC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1833014610	HHEIYRKGSKEWOK-NRFANRHFSA-N	415.446	-0.133	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cccc(O)n3)CCO2)C1	1834186941	DWWNHMXDFWTREB-MGPUTAFESA-N	403.435	-0.105	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CCOC[C@]3(CN(C(=O)CNC(=N)N)CCO3)C2)c1	1835575572	QSTXIMNAJNINEO-IBGZPJMESA-N	418.429	-0.750	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(CC)COC1)CCO2	1839775078	HSAOKFQDLROELI-RMUOZIPVSA-N	421.494	-0.272	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)/C(=C/c3ccco3)NC(C)=O)C2)C1	1839809125	FWUKPEKNXAGIOC-ZZODWALSSA-N	401.419	-0.154	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)COc3ccc(O)nn3)C2)C1	1840164096	XXXLDZQZLRIRRJ-PXAZEXFGSA-N	412.468	-0.664	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CC2(CCCN2C(=O)CCN2C(=O)C=CC2=O)C1	1841757033	IPRBOIPGOSUIDH-FYJGNVAPSA-N	401.467	-0.023	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CN1CCS(=O)(=O)CC1	1847825256	WKAKJHFWDZQCLK-OFQRWUPVSA-N	403.570	-0.127	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)N1CCN(c2ncnc3c2cnn3C)CC1	409541157	OHIKYURNBAOKIU-UHFFFAOYSA-N	408.488	-0.408	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)NCCN(C1CC1)S(=O)(=O)N(C)C[C@H](C)C#N	410128635	UFLCOAQXKAHUKQ-ZIAGYGMSSA-N	420.561	-0.287	30	20	HBED	
CN1C(=O)c2ccc(NC(=O)C(=O)N(CCC#N)CCN3CCOCC3)cc2C1=O	446529204	ILSHRYLPCKKQIF-UHFFFAOYSA-N	413.434	-0.075	30	20	HBED	
Cc1ccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)N2CC(O)(CC#N)C2)cc1C	476825423	SSQODDXEHIPLHR-HNNXBMFYSA-N	408.480	-0.297	30	20	HBED	
CCS(=O)(=O)NCCCNC(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1	481216232	ULUADAYQENBUQO-LBPRGKRZSA-N	402.498	-0.329	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NS(=O)(=O)N3CCS(=O)(=O)CC3)C2=O)cc1	486623606	MPTKOQAZGQBNJM-OAHLLOKOSA-N	412.493	-0.776	30	20	HBED	
CS(=O)(=O)N1CCN(C(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)CC1	490736471	XFLCYPUSPYNFBZ-UHFFFAOYSA-N	417.451	-0.760	30	20	HBED	
N#CCNC(=O)CNC(=O)C(=O)Nc1cc(Br)ccc1N1CCOCC1	508954369	YZLBSIKPEKBZCU-UHFFFAOYSA-N	424.255	-0.020	30	20	HBED	
CN1CCC(C#N)(NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)CC1	520246440	JWMNYUXGOVNKDA-UHFFFAOYSA-N	405.480	-0.475	30	20	HBED	
COC(=O)C(C)(C)NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	522775275	JUOOURXSTIOOGW-UHFFFAOYSA-N	408.480	-0.068	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccco2)c1=O	523463934	CHETZQHJJDNTIN-UHFFFAOYSA-N	403.460	-0.099	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3n[nH]c4nc(=O)c(C)nn34)CC2)o1	524517059	ZUWBFXIBCTYFFW-UHFFFAOYSA-N	415.439	-0.270	30	20	HBED	
CN(C)CCN1CCC(NC(=O)C(=O)N2CCN(c3cccc(C#N)n3)CC2)CC1	559680591	GJTUQMLPGAEEQE-UHFFFAOYSA-N	413.526	-0.256	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCCNC(=O)Cc2cccc(F)c2)C1=O	560918293	JBXHOVLVSOGKHA-MRXNPFEDSA-N	404.442	-0.154	30	20	HBED	
C=CCNc1nnc(S(=O)(=O)[C@H](C)C(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)s1	563495225	CIHTUDUVMMUNHA-GHMZBOCLSA-N	422.554	0.334	30	20	HBED	
C=CCNS(=O)(=O)c1cccc(C(=O)N=c2nc(CS(C)(=O)=O)[nH]o2)c1	605397856	OQLBINVGBICCEN-UHFFFAOYSA-N	400.438	-0.247	30	20	HBED	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)c2cn(CC(N)=O)nn2)c1	754772930	MUFSRGLKPAKDLW-UHFFFAOYSA-N	413.213	-0.484	30	20	HBED	
NS(=O)(=O)C[C@H]1CCCCN1C(=O)C/N=C1/NS(=O)(=O)c2ccccc21	769581687	DXIFVXDYOSVSHE-LLVKDONJSA-N	400.482	-0.605	30	20	HBED	
C#CCONC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	812785628	ZOKKABSKUOHCII-UHFFFAOYSA-N	409.464	-0.161	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CC(CN2CCN(C)CC2)C1	1624921600	IPSWKJGKEQNALB-OAHLLOKOSA-N	405.524	-0.069	30	20	HBED	
Cc1cnn(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCO[C@@H](C#N)C2)c1	1707705698	IZMBLSJFYZYPPD-KBPBESRZSA-N	408.488	-0.178	30	20	HBED	
Cc1cc(C)n(Cc2nnc(N3CCO[C@H](C#N)C3)n2CCNS(C)(=O)=O)n1	1726141686	SRUXMCXJFYUEHJ-CQSZACIVSA-N	408.488	-0.582	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](COC)NC(C)=O)C2)C1	1779317317	NBYHSUIWLKGXEP-GUXCAODWSA-N	411.499	-0.460	30	20	HBED	
N#Cc1cccc(CCC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CNC(=N)N)C[C@@H]32)c1	1783911979	IXCLKXRRRRHMMS-BZSNNMDCSA-N	412.494	-0.046	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)CCS(C)(=O)=O)C2)C1	1784740287	CSBANICYZQBJFW-PYTPGESOSA-N	413.496	-0.891	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)c4cc5n(n4)CCNC5=O)C[C@@H]32)CC1	1786694201	MJZKILZOVDOVGS-XEZPLFJOSA-N	412.450	-0.476	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)[C@@H](COC)NC(C)=O)C2	1792566252	YOOJPTBKYXEYQU-JSBNSNDQSA-N	406.483	-0.366	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)CS(C)(=O)=O)C2	1793340006	FILCBTSZZXFROR-DGXTUMSLSA-N	400.497	-0.705	30	20	HBED	
N#CCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCc3nc(O)nc(O)c3C1)C2	1795079333	ZAWQXHOTCBZNFK-LSSIXWDNSA-N	401.423	-0.504	30	20	HBED	
O=C(Cn1cncn1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1795852645	WFRQRGHSCJQFPU-SNBHCWSLSA-N	406.443	-0.603	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnn2cccc(F)c12	1800125375	AKFTZRGIZIUTRU-DPIQGUFMSA-N	400.366	-0.235	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)N(C)CC)C2)C1	1829771045	BYQZZNDCBQFRBP-FLNVOPPSSA-N	422.526	-0.359	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCCS3(=O)=O)C2)C1	1830061555	KSPGITGRRHMIOO-KBXCAEBGSA-N	413.496	-0.430	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC(=O)NC3)C2)C1	1831418987	IZVYOZLIHRVLIS-JXXFODFXSA-N	409.483	-0.440	30	20	HBED	
CC(=O)NCC(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)S)C2)C1	1831697532	ZVQBTBYYNUNIGA-SCLBCKFNSA-N	401.529	-0.077	30	20	HBED	
Cc1ccc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cn1	1833133562	JJUNITUPRTVRMN-HXUWFJFHSA-N	401.419	-0.523	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)CN3CCOCC3)CC2)CC1	1833464614	KFPQXBTZQVHVDT-SFHVURJKSA-N	420.554	-0.072	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ncnn1C)CCO2	1833843886	GOFAIAWCIJHXRN-LJQANCHMSA-N	421.454	-0.606	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3C=CCN3)C2)C1	1835674966	SNYYNSAMCPNSSZ-OXJNMPFZSA-N	405.499	-0.747	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3nc(C)no3)C2)C1	1837397853	WWAFVMILPBQHIY-FOIQADDNSA-N	422.482	-0.050	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3nccnc3C)CCO2)C1	1838210092	BYSHAQHHNDPQFQ-JXFKEZNVSA-N	402.451	-0.107	30	20	HBED	
CCOC(=O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840885905	HLUBBQKMRQPSNW-LJQANCHMSA-N	410.423	-0.880	30	20	HBED	
CC(C)(C)OC(=O)NC[C@H](O)CC(=O)N1CC2(CCCN2C(=O)C#CC(=O)O)C1	1846196319	LBTRXRHMEFUJNZ-CYBMUJFWSA-N	409.439	-0.447	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CN1C(=O)CSC1=S	1847264795	FYXNTAXBBHWGSS-LDIIPZEWSA-N	422.532	-0.093	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)N(C)CCC#N)CC2)C[C@@H](C)O1	106051504	LPBBDZPHOMIYOS-OKILXGFUSA-N	409.534	-0.952	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NCCNS(=O)(=O)c2cccc(Cl)c2)CCO1	409587031	YTWAIAZLAMNKGR-GFCCVEGCSA-N	408.889	-0.323	30	20	HBED	
C[C@H](C#N)S(=O)(=O)c1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1	486004324	KUXOYDYFBHAPQM-SNVBAGLBSA-N	412.449	-0.429	30	20	HBED	
COC(=O)c1csc(S(=O)(=O)N2CCN(C(=O)Cn3cnc(C#N)n3)CC2)c1	495073335	XAKRMLXCGTWPLJ-UHFFFAOYSA-N	424.464	-0.469	30	20	HBED	
N#Cc1ccc(N2CC[C@H](C(=O)N3CCN(CCS(N)(=O)=O)CC3)C2)c(F)c1	499872430	JLYBCACJBCTWOI-HNNXBMFYSA-N	409.487	-0.044	30	20	HBED	
CCN(C1CN(S(=O)(=O)N(C)[C@@H](C)CC#N)C1)S(=O)(=O)N(C)[C@H](C)CC#N	509246703	IDYGJBONDNKFTI-UONOGXRCSA-N	420.561	-0.050	30	20	HBED	
CCn1nccc1C=c1sc(=C(C#N)C(=O)NC2CC2)n(Cc2ccon2)c1=O	512719608	DJYPQBPGZSJQSA-UHFFFAOYSA-N	410.459	-0.056	30	20	HBED	
N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CCN(S(N)(=O)=O)CC2)CC1	537159438	UBZFLADGMNGYBU-QGZVFWFLSA-N	424.502	-0.644	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCCc3c(C)nn(C)c3C)CC2)c1C#N	573823015	UUOWRWCIATVDDK-UHFFFAOYSA-N	412.498	-0.042	30	20	HBED	
CC(=O)N[C@@H](CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1)C(N)=O	740741313	YIMMWJMLRPPOFT-MYVXHDQYSA-N	409.468	-0.182	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCN(CC)CC2)sc(=Cc2ccncc2)c1=O	758084125	PMVXBSLLLQNEAV-UHFFFAOYSA-N	407.499	-0.395	30	20	HBED	
CN(CC(=O)[C@H](C#N)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2)S(C)(=O)=O	916997462	HOWHEQURRSTXOU-VIFPVBQESA-N	412.380	-0.095	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCC[C@H](NC(C)=O)C2)c1	919020595	MKICKYZSCQTPPN-INIZCTEOSA-N	421.475	-0.118	30	20	HBED	
C=CCn1c(C2CC2)nnc1S(=O)(=O)[C@H](C)C(=O)N[C@@H]1CCS(=O)(=O)C1	1322447859	TZIZDVNZTRQMLR-ZYHUDNBSSA-N	402.498	-0.193	30	20	HBED	
CC(=O)N1CCN(CC(=O)N2CC[C@]3(CN(C(=O)C#CC4CC4)CCO3)C2)CC1	1778351492	DHNHVDXCTFVCDT-OAQYLSRUSA-N	402.495	-0.606	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@]3(CCN(C(=O)CN4CCN(C(C)=O)CC4)C3)C2)C1	1778352557	SIXTYODRFHXYKN-NRFANRHFSA-N	404.511	-0.053	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNC(=O)c1cccnc1)C2	1793354993	WPESAMPIYCBZMS-RMRDIRSESA-N	416.478	-0.008	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797744497	UYNBBSIQDVZQHY-XQNFQBJESA-N	405.499	-0.332	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccc(C#N)c1	1798861652	MIPNSLNFJGARND-DFGXFYAUSA-N	416.434	-0.174	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CC[C@@H](N)C(N)=O)C3)c1	1799745453	MHBUOAWPRNNFHM-ZDFLXESQSA-N	417.441	-0.507	30	20	HBED	
N#CC1(C(=O)N2CC[C@@H](CNC(=O)CN3C(=O)CNC3=O)[C@H]2c2cccnc2)CC1	1804092026	RWILAINFRXACNT-WMLDXEAASA-N	410.434	-0.057	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)c2cnncc2C(=O)O)[C@@H]1c1cccnc1	1812880469	KLLHZYDZWGNBFY-SCLBCKFNSA-N	423.385	-0.023	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1831427308	UXZYWRYREVBNFT-KUHUBIRLSA-N	422.486	-0.633	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)CCN4C(=O)C=CC4=O)C3)C2)CC1	1835338901	YGTYSHBLEBZFPQ-FQEVSTJZSA-N	416.434	-0.938	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)c4cnncc4C(=O)O)C3)C2)CC1	1835344820	XCQCKMVYFVTEDE-IBGZPJMESA-N	415.406	-0.451	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCC#N)CCO2)C1	1835352396	XVRVCUZQOKPOSO-PBHICJAKSA-N	416.500	-0.926	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1837727408	KDACFGIGAVOOGY-DNVCBOLYSA-N	410.471	-0.856	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(Br)CC1)CCO2	1839208219	BTNXVCPOAKZMGS-OAHLLOKOSA-N	415.240	-0.542	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C(=O)O)ncn3)C2)C1	1840158309	JXGKSBRRTPBBFV-PIGZYNQJSA-N	410.452	-0.437	30	20	HBED	
O=C(CNCP(=O)(O)O)N1CC2(CCCN2C(=O)/C=N/O[C@@H]2CCCCO2)C1	1844300061	JBGYWWPBNKZFFE-QANDDYDISA-N	418.387	-0.556	30	20	HBED	
C=CCNC(=O)NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(Cl)nc1	24111907	DHHIRAMXYUIOJA-UHFFFAOYSA-N	404.832	-0.042	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN[C@H](CO)[C@H]2CCCO2)CC1	447901618	CKYFEJLPESUGSL-IAGOWNOFSA-N	422.507	-0.479	30	20	HBED	
N#CC1(CS(=O)(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)CC1	463343998	GLXHBLLPZYBOKS-UHFFFAOYSA-N	413.525	-0.243	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)NCCCN1CCC[C@H]1C(N)=O	464951845	SOLMKMMIBDYQFZ-ZBFHGGJFSA-N	400.487	-0.092	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC2(CC1)NC(=O)N(C)C2=O	487386428	NKBUNQXVIMULGM-GFCCVEGCSA-N	419.463	-0.232	30	20	HBED	
CSc1nc(O)c(C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1C#N	497883888	OYXHTZXZBSZMHJ-UHFFFAOYSA-N	419.463	-0.476	30	20	HBED	
Cc1nc(CN2CCN(C(=O)CN(C)S(=O)(=O)c3ccc(C#N)cc3)CC2)n[nH]1	531359216	BUNLXJIHMIEHPM-UHFFFAOYSA-N	417.495	-0.050	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@H](C(=O)N2CCN(C(C)=O)CC2)C(C)C)C1=O	726042012	BPTQLPDQVPYYMV-HNNXBMFYSA-N	422.438	-0.778	30	20	HBED	
CCOC(=O)CON=C(C(=O)N(C)[C@H]1CCN(S(C)(=O)=O)C1)c1cc[nH]n1	816816434	WXPXDPQCKNYPLG-NSHDSACASA-N	401.445	-0.814	30	20	HBED	
C#CCNC(=O)CC(=O)NC[C@@H]1CCC2(CN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C2)O1	1068560476	SUZVCEOFOAFIMN-GNRYUNBRSA-N	401.463	-0.575	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N(C)N1CCS(=O)(=O)CC1	1177903405	JJSBUUZKSYZXDK-GFCCVEGCSA-N	400.482	-0.671	30	20	HBED	
CNC(=O)CCN(C)c1nnc(-c2ccc(C#N)cc2)n1CCS(=O)(=O)NC	1315033745	VAXOZRARXFUTID-UHFFFAOYSA-N	405.484	-0.062	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)NC1CCN(S(=O)(=O)c2cnn(C)c2)CC1	1320867723	CBWJWWZZWFJRJP-UHFFFAOYSA-N	419.529	-0.527	30	20	HBED	
CNS(=O)(=O)NC1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(C#N)cc3)C2)CC1	1618606021	YHQCHXFJZHXBJS-CQSZACIVSA-N	405.480	-0.044	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1CCC(=O)N(C)C	1741927826	WLXDGKGJFRGOIZ-ABAIWWIYSA-N	401.468	-0.191	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)CCN3CCOC3=O)C2)C1	1778153574	OSTLYWFMNVIWOI-XQQSMPNESA-N	420.466	-0.483	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H]3CCC(=O)NC3)[C@H]2C1	1783626045	OEEHYMOSFMCEBF-FWWYNNPBSA-N	418.494	-0.649	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCN3C(=O)C=CC3=O)[C@H]2C1	1784802387	MBUCANBCEHWQSN-QZWWFDLISA-N	419.478	-0.128	30	20	HBED	
C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3O)C[C@@H]21	1790793054	UBASLYNUQJJCKK-SIRPWMCASA-N	421.494	-0.173	30	20	HBED	
CN[C@H](CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccc(C#N)c1)C2)C(=O)O	1795643378	IPZIEMFACFWRLR-KYHPRHEASA-N	400.435	-0.176	30	20	HBED	
C=CC[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCN(C(C)=O)CC1	1797308225	TZRBVJHEFSFATA-BOLBYERCSA-N	406.527	-0.048	30	20	HBED	
Cc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)c(-n2nccn2)c1	1800777869	LGMYMFPMZRKZOB-YVWYUNDQSA-N	423.429	-0.133	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3nccn3C)C2)C1	1829764478	MXOGLLCGLZVKEU-FBQMEGEOSA-N	417.466	-0.652	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CCCCO1)CCO2	1829909529	WJCBTHWPFIIQCH-KVANESHQSA-N	421.494	-0.130	30	20	HBED	
C=CCC(CC=C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3C[C@H](O)CN3)C2)C1	1830643152	SIVLXEDYBLIMFN-WFXMLNOXSA-N	407.511	-0.066	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(CO)on3)C2)C1	1831396816	LCSCXUXGRIIGFM-AUUYWEPGSA-N	407.423	-0.725	30	20	HBED	
Cc1noc(C)c1CCC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1833068645	NFGFJPYXLCMMBE-HXUWFJFHSA-N	419.434	-0.232	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C(=O)O)ncn3)CCO2)C1	1833496259	JXGWWKJCHHPJJI-GTNSWQLSSA-N	410.452	-0.437	30	20	HBED	
N#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc4n(n3)CCNC4=O)C2)C1	1835354473	XXQQZYYJRCVQFY-IBGZPJMESA-N	416.438	-1.000	30	20	HBED	
CN[C@H](CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](S)C(C)C)C2)C1)C(=O)O	1835752114	OLYBFBLWNVRGLE-SIIHOXLZSA-N	417.528	-0.540	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCC(=O)NC3)C2)C1	1837391803	WJDMQDAOBHNNST-CKJXQJPGSA-N	423.510	-0.458	30	20	HBED	
COc1ccc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)CN)C3)C2)c(C#N)c1	1839132175	XDWLSPNHCYVIBM-FQEVSTJZSA-N	402.451	-0.476	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3)C2)C1	1839174629	OBGDYPNKULLPHB-YWZLYKJASA-N	423.466	-0.769	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cc1ccccc1O)CCO2	1839909349	HDJBKJPJHSVBPE-HXUWFJFHSA-N	402.403	-0.521	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)n1cnnn1)CCO2	1840474495	UNIPNXGNNLDQGM-QFBILLFUSA-N	422.486	-0.327	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)CCn4cncn4)C3)C2)CCC1	1840816377	PJGCZAYRDRXMME-LJQANCHMSA-N	402.455	-0.182	30	20	HBED	
O=C(O)C#CC(=O)N1CC2(CCCN2C(=O)c2nc3c(=O)[nH]c4ccccc4n3n2)C1	1843809876	ZLBZSBRUBONVNI-UHFFFAOYSA-N	420.385	-0.524	30	20	HBED	
N#CCCNC(=O)COC(=O)CNS(=O)(=O)c1ccc(N2CCCC2=O)cc1	16555013	ZTZJVISZAMGCLP-UHFFFAOYSA-N	408.436	-0.335	30	20	HBED	
COc1cc(OC)cc(-n2nnnc2CN(C)S(=O)(=O)N2CCO[C@H](C#N)C2)c1	409505824	ZGCGXOFWJBHVDX-OAHLLOKOSA-N	423.455	-0.420	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)nn1CCC#N	504132337	SIIUWWXSNIYLIA-UHFFFAOYSA-N	415.454	-0.663	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCc2cccc(C(=O)NC)c2)CC1	508055153	UVFMGUUDUPQXSM-UHFFFAOYSA-N	415.494	-0.849	30	20	HBED	
N#CCNC(=O)CNC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1	511915253	FFNPXRTUTWLNCC-UHFFFAOYSA-N	401.395	-0.380	30	20	HBED	
C[C@@H](NC(=O)C(=O)NCCNS(=O)(=O)Cc1ccon1)c1ccc(C#N)cc1	577754220	YPMQYTKRXRLCHJ-GFCCVEGCSA-N	405.436	-0.041	30	20	HBED	
C#CCNC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)nc1	732911844	BAWHARXJEVUYKS-UHFFFAOYSA-N	417.447	-0.353	30	20	HBED	
C[C@@H](CC(=O)N1CCN(C(=O)CN(C)C)CC1)/N=C1/NS(=O)(=O)c2ccccc21	742532615	XKFHFSVCZDOKBG-AWEZNQCLSA-N	421.523	-0.264	30	20	HBED	
C=CCNC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)CC(=O)N(C)C)cc1	745433874	NHXVDJMPFCZVFW-UHFFFAOYSA-N	411.436	-0.283	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCO[C@@H]3C[C@H](N(C)C)CC[C@@H]32)c1=O	746653871	XSHJYIAGSWMKOU-IXDOHACOSA-N	405.499	-0.315	30	20	HBED	
CCOC(=O)CON=C(C(=O)N[C@H]1CCCN(S(C)(=O)=O)C1)c1cc[nH]n1	772144301	AMALLRJQIBCDCS-NSHDSACASA-N	401.445	-0.766	30	20	HBED	
C#CCOc1ccccc1NC(=O)C(=O)N1CCN(CC(=O)NCCOC)CC1	773386064	GSCAIDUGTXFZKO-UHFFFAOYSA-N	402.451	-0.456	30	20	HBED	
COCCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccccc2O[C@@H](C)C#N)CC1	780062807	RGIRJLXRMIDTPO-HNNXBMFYSA-N	417.466	-0.177	30	20	HBED	
Cn1c(=O)c2cc(C(=O)NS(=O)(=O)c3cccc(F)c3C#N)cnc2n(C)c1=O	781601624	BBXGCCJHQPYZFA-UHFFFAOYSA-N	417.378	-0.238	30	20	HBED	
Cn1cc(S(=O)(=O)NN=C2CCOC[C@H]2CN2CCCCC2)c(=O)n(C)c1=O	787161423	CBLCNTFURVEXBK-CYBMUJFWSA-N	413.500	-0.759	30	20	HBED	
CN(CCS(C)(=O)=O)C(=O)C(=O)N[C@H]1CCCN(c2ccc(C#N)cc2)C1=O	808181303	WFEPDSBYZVBHOU-HNNXBMFYSA-N	406.464	-0.327	30	20	HBED	
CCOCCCn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2cnn(C)c2)c1=O	837368329	FZZKEINSZWSMOG-UHFFFAOYSA-N	401.492	-0.148	30	20	HBED	
CN(C)C(=O)CNC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1	918246656	YNAHWPMARRCQPH-XSFVSMFZSA-N	409.468	-0.358	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCO[C@]3(CCN(C(=O)CN4C(=O)C=CC4=O)C3)C2)cc1	1784110395	OYULCALMTHHJJZ-QFIPXVFZSA-N	422.441	-0.144	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)c4cnc(O)nc4O)C[C@@H]32)c1	1789344799	GHTISJSVFPWJLE-WHOFXGATSA-N	412.406	-0.005	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ncn(C(C)C)n1)C2	1792489107	GRKYSIDQFDSKPJ-ZBMGOPDBSA-N	416.482	-0.079	30	20	HBED	
N#Cc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C[C@H]2NC(=O)NC2=O)cc1	1793943405	KPGZNVAQUFDHPG-JYYAWHABSA-N	411.418	-0.640	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)n1ccnn1)C2	1799306814	NNOGKNPLMSJDDN-MPTYRVRUSA-N	405.455	-0.062	30	20	HBED	
O=C1C[C@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/O[C@H]2CCCCO2)C3)CN1	1800524155	HTBOUTBTDUMPQN-AMOODXIMSA-N	408.455	-0.759	30	20	HBED	
C=C(C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN(C)C(=O)C(=O)O)C2)C(F)(F)F	1800551223	NPDKSIVJFMFNIS-PEGIJTEDSA-N	407.345	-0.763	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CC[C@@H]3CCC(=O)N3C1)C2	1800778541	GYHBFPQOHBJDQZ-IDJSLIICSA-N	403.435	-0.935	30	20	HBED	
CC(C)(C#N)C(=O)N1CC[C@@H](CNC(=O)CN(CCO)CCO)[C@@H]1c1cccnc1	1812711847	DMFXCJGUKYFPKA-HKUYNNGSSA-N	417.510	-0.076	30	20	HBED	
CNC(=S)NCCC(=O)Nc1cc([C@H]2CCCCN2C(=O)C#CC(=O)O)[nH]n1	1819408681	HYIGHOZTMHZGJR-GFCCVEGCSA-N	406.468	-0.026	30	20	HBED	
CC(=O)N(C)CCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1832293088	CSFANNWDFSTQTM-FQEVSTJZSA-N	417.466	-0.175	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](CC)NC(N)=O)C2)C1	1832452980	MYZBAHJEZXJLBR-KBXCAEBGSA-N	414.528	-0.191	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccc(=O)oc3)CCO2)C1	1834591002	FDHIWYXBKSPRIT-MGPUTAFESA-N	404.419	-0.252	30	20	HBED	
COCCOCCOCCC(=O)N1CCOC[C@]2(CN(C(=O)CC#N)CCO2)C1	1834768627	GXYDDGHPOIDYCA-LJQANCHMSA-N	413.471	-0.574	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](N)CCC(N)=O)CCO2	1835564399	MCCXGILFXWSVDU-JXFKEZNVSA-N	408.499	-0.771	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CNc3ccccc31)CCO2	1835721337	FHCDNUOSNZAOCG-KKSFZXQISA-N	413.430	-0.260	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(N3CCN(C)CC3)CC1)CCO2	1839108878	QHKGMGBSHNAPBA-NRFANRHFSA-N	418.538	-0.364	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1839227215	NPMVKTDBDVBRBT-IFXJQAMLSA-N	421.454	-0.359	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C3=NNC(=O)C3)C2)C1	1839227444	QXWOFQIAZYZJTM-FZKQIMNGSA-N	409.443	-0.880	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)ON=C(C)C)CCO2)C1	1839227983	PLKNSKZGQMKAEF-VCBZYWHSSA-N	412.487	-0.232	30	20	HBED	
O=C1C[C@@H](C(=O)N2CCO[C@]3(COCCN(C(=O)/C=N/N4CCCCC4)C3)C2)CN1	1839871130	YUHJCDOWYAWUHO-QMUOXOFHSA-N	421.498	-0.949	30	20	HBED	
Cc1cn(CC(=O)N2CCO[C@]3(COCCN(C(=O)CCC#N)C3)C2)c(=O)nc1O	1840807083	BMUYYHVXYZRMFK-IBGZPJMESA-N	419.438	-0.983	30	20	HBED	
C[C@H](O)C(=O)N1CCOC[C@@]2(CN(C(=O)COc3ccccc3C#N)CCO2)C1	1840820560	WSIGEIUCEGGOSU-MGPUTAFESA-N	403.435	-0.226	30	20	HBED	
COC(=O)C[C@H]1CN(C(=O)C(=O)Nc2nn(-c3ccc(C#N)cn3)cc2C)CCO1	460729583	UDEQNQYFDBCWOQ-AWEZNQCLSA-N	412.406	0.176	30	20	HBED	
C=CCn1c([C@H]2CCCO2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1	508462756	ZTJUFGGUYSHHFO-OAHLLOKOSA-N	404.471	-0.177	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)N2CCN(C(=O)CN3CCCC3)CC2)c1	583054317	KNIMLUOKVBANTE-UHFFFAOYSA-N	419.507	-0.397	30	20	HBED	
C[C@H](NC(=O)C(=O)N1CCN(C(=O)CN2CCOCC2)CC1)c1cccc(C#N)c1	587719507	RRYUBGAXLWLDNI-INIZCTEOSA-N	413.478	-0.262	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCN/C(O)=C1/N=CC=CC1=O	765489143	LCIOWBPIUPOJAY-MHMQGTJDSA-N	417.447	-0.132	30	20	HBED	
CN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)C/N=C1/NS(=O)(=O)c2ccccc21	767135644	KVKIZCKQRNUPMX-UHFFFAOYSA-N	422.463	-0.493	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)NCCCN1CCC[C@H](C(N)=O)C1	804064866	JNFKAEMUYBSYHU-HNNXBMFYSA-N	401.471	-0.815	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1-c1cccc(NC(C)=O)c1	913151591	OROAOUPPMMICEB-UHFFFAOYSA-N	422.470	-0.160	30	20	HBED	
CNC(=O)[C@H](C#N)C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	917001700	AZMGLHHXROXSLD-OAHLLOKOSA-N	406.464	-0.245	30	20	HBED	
N#Cc1ccc(NCCNC(=O)C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)nc1	918265147	SFTMOKIXVRQGCA-UHFFFAOYSA-N	408.422	-0.549	30	20	HBED	
N#C[C@H](C(=O)Cn1cc(Br)ccc1=O)C(=O)N1CCS(=O)(=O)CC1	1341887401	ZJVDCHGCKCEODO-LLVKDONJSA-N	416.253	-0.423	30	20	HBED	
Cc1cc(C)nc(-n2[nH]c(C(=O)N3CCN(C4CC4)[C@H](C#N)C3)c(CCO)c2=O)n1	1454756383	GFRGKJQFJNMQAQ-OAHLLOKOSA-N	411.466	-0.080	30	20	HBED	
CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@H](C#N)C3)n2Cc2ccoc2)C1	1505138004	LIMFIXLXCBVALB-CABCVRRESA-N	422.467	-0.019	30	20	HBED	
N#CCc1ccccc1C(=O)N1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	1618485533	UFCJOAMOUIVNCO-MRXNPFEDSA-N	404.492	-0.186	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCO[C@@H](C#N)C2)n1C[C@H]1CCCN1CCCO	1741679053	NWUIMUSMOYVZFJ-CVEARBPZSA-N	405.503	-0.008	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)CN3CCN(C)CC3)CCO2)C1	1778971193	HXFCQQDJRSBQIQ-UWJYYQICSA-N	408.543	-0.363	30	20	HBED	
COC(=O)NCC(=O)N1CC[C@]2(CN(C(=O)/C=N/O[C@H]3CCCCO3)CCO2)C1	1784259962	PSOYKZCZWCMPRH-BFVXURAPSA-N	412.443	-0.299	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=C\C(=O)NC3CC3)C[C@@H]21	1784484579	DSIYINPGDPNMTI-FTWTYHFBSA-N	403.479	-0.161	30	20	HBED	
C=CCOCCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3C(=O)C=CC3=O)C[C@@H]21	1784494127	PSPKUQQLWKEKKJ-ULQDDVLXSA-N	419.478	-0.126	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)COc4ccc(O)nn4)C[C@@H]32)CC1	1786697980	IRBMVGOYMSMLGK-IHRRRGAJSA-N	401.423	-0.156	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CC[C@H](N)C(N)=O)[C@H]2C1	1786885528	YSQJPNOUOSYGRX-YGJAXBLXSA-N	400.545	-0.487	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3ccc4c(c3)CNC4=O)[C@H]2C1	1788444260	VJNCHZRRNWBVSD-JQFCIGGWSA-N	411.414	-0.389	30	20	HBED	
CC(C)(C)n1cc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)nn1	1789356822	PCPNEMULKXUEPF-YDHLFZDLSA-N	403.439	-0.286	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(F)(F)C(F)(F)C(=O)O)C2	1793340720	NWDKFLSLGDJLIY-WISYIIOYSA-N	424.347	-0.031	30	20	HBED	
CSCC[C@@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795602353	KHEQOGNUPFXVGC-QKPAOTATSA-N	412.556	-0.028	30	20	HBED	
CN[C@@H](CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C#N)ccc1F)C2)C(=O)O	1795644878	CHBSHANXXUUXDE-VLWCASSMSA-N	418.425	-0.037	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCCC2(CCN(C(=O)CN3CC(=O)NC3=O)CC2)C1	1806001485	DAIHXECRWNPRPH-HNNXBMFYSA-N	404.467	-0.192	30	20	HBED	
C[Si](C)(C)C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C(O)O)CCO2	1830398781	YRAKCZBBJROLSI-IBGZPJMESA-N	412.559	-0.195	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)n1ccnc1)CCO2	1830973014	QGRBXHLFWCWBKN-MBOZVWFJSA-N	404.467	-0.061	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCC(N3CCC(NC(=O)[C@@H](N)CN)CC3)CC2)cc1	1835064881	XNAZEGLAYWUBNR-FQEVSTJZSA-N	412.538	-0.042	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCCCC3)CCO2)C1	1835372577	UMLFJLLMBNXNBV-GHTZIAJQSA-N	407.511	-0.033	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1Cc3ccccc3O1)CCO2	1836652858	BKXLEPQQFVGIKR-UTKZUKDTSA-N	414.414	-0.466	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)CC(N)=O)C2)C1	1837393262	NULGTNLXZQBAED-SIFCLUCFSA-N	411.499	-0.473	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CCC(=O)N3C)CCO2)C1	1839215092	XBURZBCUMFBHIW-CKJXQJPGSA-N	423.510	-0.363	30	20	HBED	
CC[C@H](C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)N(CC)CC	1840040155	QQKKDNXMXDRWMB-UZLBHIALSA-N	409.483	-0.349	30	20	HBED	
CCOc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)nn1	1840043163	HDQXUZMGEGLLDV-LJQANCHMSA-N	418.406	-0.967	30	20	HBED	
Cc1cnn([C@@H](C)C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840043981	GPSBXPBDZZLTQO-KXBFYZLASA-N	404.423	-0.703	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)c3cccnc3)C2)C1	1840158998	UVLVMFCIHOSKAM-IFXJQAMLSA-N	422.507	-0.414	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3nc4ncccn4n3)C2)C1	1840168182	JUBQECARHCNZEX-FQEVSTJZSA-N	412.450	-0.002	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CC2(CCCN2C(=O)CN(CCO)CCO)C1	1846033883	DMUQNEWJSIBBDX-BAOGCXAUSA-N	412.487	-0.995	30	20	HBED	
C=CCNC(=O)CNC(=O)N1CCC(NS(=O)(=O)NCC(F)(F)F)CC1	439070871	NPNZELNKNRHTQI-UHFFFAOYSA-N	401.411	-0.551	30	20	HBED	
C[C@@H](C(=O)NC1(C#N)CCC1)N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1	469735487	UAWGKHFPVPQVRK-LBPRGKRZSA-N	409.468	-0.364	30	20	HBED	
N#CCCN(CCN1CCOCC1)CC(=O)N1CCc2cc(S(N)(=O)=O)ccc21	471236337	QFFNCSBJDBBTCU-UHFFFAOYSA-N	421.523	-0.229	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccccc2CS(C)(=O)=O)CC1	491121181	GBIOBAGWRFKLIX-UHFFFAOYSA-N	422.507	-0.384	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)N1CCN(Cc3ccccc3)[C@@H](C#N)C1)c(=O)n2C	510123531	DPEDUXWSXLMTTI-INIZCTEOSA-N	421.461	-0.330	30	20	HBED	
N#Cc1cncc(S(=O)(=O)NC2CCN(S(=O)(=O)N3CCOCC3)CC2)c1	558470856	OKYWMYRWBSDHDH-UHFFFAOYSA-N	415.497	-0.727	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)C(=O)N3CCC[C@@H](CC(N)=O)C3)C2=O)cc1	569762168	ATMHRNIDHGTNPJ-IRXDYDNUSA-N	411.462	-0.111	30	20	HBED	
CC[C@H](NC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1)C(=O)N1CCOCC1	571674733	ZMNNXPZILCUIKS-INIZCTEOSA-N	414.466	-0.645	30	20	HBED	
CN(C)C(=O)CN1CCC(NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	731655451	NCTRJFFAQSEEHY-UHFFFAOYSA-N	407.496	-0.606	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCS(=O)(=O)[C@H]3CCCC[C@H]32)c1=O	754008008	DKXJZODXJKNCAH-CABCVRRESA-N	410.496	-0.457	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCC[C@@H](NC(C)=O)C2)cc1	919048819	SMHALBMGJRAJGC-MRXNPFEDSA-N	421.475	-0.118	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(N)(=O)=O)C2)[C@H](C#N)C1	1137215173	OIWKLIHNLCLIFY-CHWSQXEVSA-N	401.489	-0.127	30	20	HBED	
Cn1nncc1C(=O)N1CCO[C@]2(CCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1779099651	KCNAINZPQGPEOY-DTWZCYEPSA-N	406.443	-0.212	30	20	HBED	
Cn1cnc(C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)c1C(F)(F)F	1783561760	KCRJVIHRRRTJHB-MRXNPFEDSA-N	414.340	-0.030	30	20	HBED	
CN[C@H](CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/N3CCCCC3)[C@H]2C1)C(=O)O	1788601778	KKBCXMJNJJMICI-AOFIEGLGSA-N	423.514	-0.500	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3ccc(O)c([N+](=O)[O-])c3)[C@H]2C1	1790022623	RNNKGNXOEMQRGX-XEZPLFJOSA-N	417.374	-0.018	30	20	HBED	
CN(C)C(=O)NCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1ccc(C#N)cc1)C2	1792623910	VZJWXYISTNEWHX-XEMDLRDOSA-N	413.478	-0.038	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(-c2cccnc2)[nH]n1	1798160447	MNRAIGOZJJCQPC-HBCWATKFSA-N	409.402	-0.237	30	20	HBED	
COc1ccnc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)c1OC	1800777811	DPYJSCAHASHLNO-DRXBFXEBSA-N	403.391	-0.610	30	20	HBED	
N#CC1(C(=O)Nc2cc([C@H]3CCCCN3C(=O)CN(CCO)CCO)[nH]n2)CC1	1817112950	DDDCSUZWPHKPJD-OAHLLOKOSA-N	404.471	-0.008	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)C[C@@H]4NC(=O)NC4=O)C3)C2)C1	1829663855	PRRCTXUTZBIAQN-LIRRHRJNSA-N	406.439	-0.993	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C3CCN(C)CC3)CCO2)C1	1829885954	VRCZHVSLDAXUMP-UWJYYQICSA-N	407.511	-0.177	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccc(C)n3)C2)C1	1831387338	OYMPHMYULPIXLU-FXAWDEMLSA-N	404.467	-0.314	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(=O)c3ccco3)C2)C1	1831387428	PJJKVSZBSINCDK-QRWLVFNGSA-N	404.419	-0.043	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](C)CC(N)=O)CCO2)C1	1831603507	GJRVHVCXOSNEJD-AUSJPIAWSA-N	411.499	-0.473	30	20	HBED	
Cc1noc(N)c1C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1834702396	GCBREHDYLQCVQM-UHFFFAOYSA-N	403.439	-0.162	30	20	HBED	
CNc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cc1	1835611378	UNZITZLXCIBSHY-FQEVSTJZSA-N	401.419	-0.114	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc[nH]n3)C2)C1	1835675548	VWDOVBNOOMZSCU-LJQANCHMSA-N	404.471	-0.238	30	20	HBED	
CC(=O)NCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](S)C(C)C)C2)C1	1839882881	CDBPSLSWWSVYNS-WMZOPIPTSA-N	401.529	-0.077	30	20	HBED	
CC(=O)NCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)ON=C(C)C)C2)C1	1839885714	NJWFTNXFMXNEED-BEFAXECRSA-N	412.487	-0.230	30	20	HBED	
C=CCC(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cc(C)c(O)nc3=O)C2)C1	1840176203	AIPPOLIOGRQFHJ-IBGZPJMESA-N	406.439	-0.710	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CCO2	1840609094	OHZRMILXUILFDJ-LZKITUNOSA-N	422.478	-0.155	30	20	HBED	
CN(C)CC(=O)N1CCOC[C@]2(CN(C(=O)COc3ccccc3C#N)CCO2)C1	1840819040	LWDNNOBXQZBIDX-OAQYLSRUSA-N	416.478	-0.045	30	20	HBED	
C[C@@H]1CCNC(=O)[C@H]1NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	441345065	GENDTLSKFHUPRT-KDOFPFPSSA-N	419.507	-0.495	30	20	HBED	
CCN(CC)C(=O)CN1CCCN(C(=O)C(=O)Nc2ccn(CCC#N)n2)CC1	444508896	SUVXIVGFDZTKDZ-UHFFFAOYSA-N	403.487	0.138	30	20	HBED	
N#CCCn1ccc(NC(=O)C(=O)NCCCN2C(=O)NC3(CCCCC3)C2=O)n1	444593859	IPGPWHOTFBLKMX-UHFFFAOYSA-N	415.454	0.496	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)C(=O)Nc1ccc(N2CCOCC2)nc1	446527562	RHSSPMWVWNKYMX-UHFFFAOYSA-N	416.482	-0.069	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCC(=O)NC2CCCCC2)CC1	476483411	FYYBHXXNHCPZMN-UHFFFAOYSA-N	407.515	-0.612	30	20	HBED	
C[C@H](C#N)CNC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	581465384	SAQWEZSDDVTAAK-DGCLKSJQSA-N	410.452	-0.354	30	20	HBED	
COc1cc(C#N)ccc1S(=O)(=O)NCCN1CCN(S(C)(=O)=O)CC1	613338600	WUKZZEKSFNURIC-UHFFFAOYSA-N	402.498	-0.578	30	20	HBED	
CNC(=O)c1ccc(C(=O)NCC#CCNC(=O)c2ccc(C(=O)NC)nc2)cn1	681340014	WOLKTBVEGJFLKP-UHFFFAOYSA-N	408.418	-0.641	30	20	HBED	
C#CCOc1ccc(NC(=O)C(=O)NCCC(=O)N2CCN(C(C)=O)CC2)cc1	731130473	ODMIFOHYEHXIGR-UHFFFAOYSA-N	400.435	-0.166	30	20	HBED	
CCN(CC)CC(=O)N1CCN(C(=O)C(=O)NCCNc2ncccc2C#N)CC1	787774159	FVCBGIQFASFZMX-UHFFFAOYSA-N	415.498	-0.506	30	20	HBED	
C#CCN(CC#N)CC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1	799201574	FHTFYWSSKAXLQO-UHFFFAOYSA-N	420.491	-0.005	30	20	HBED	
Cn1cc(-c2nnc(N3CCO[C@@H](C#N)C3)n2CCC(=O)N2CCOCC2)cn1	1298819069	QYYRILQKLQWLJX-HNNXBMFYSA-N	400.443	-0.344	30	20	HBED	
C#CCN=c1nc(N2CCC(NC(C)=O)CC2)[nH]c(N2CCC(NC(C)=O)CC2)n1	1346035339	HLSUOXCDIBQPBP-UHFFFAOYSA-N	414.514	-0.452	30	20	HBED	
CNC(=O)[C@H]1CN(c2nnc(-c3cccc(C#N)c3)n2Cc2nncn2C)CCO1	1517538954	SBNKTBBGMMZIJC-OAHLLOKOSA-N	407.438	-0.055	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)NC2CCN([C@@H]3CCOC3=O)CC2)cc1	1597142302	UNANRFPOWQDIDT-MRXNPFEDSA-N	406.464	-0.267	30	20	HBED	
CS(=O)(=O)N1CCC[C@@H]1Cn1c([C@H]2CCC(=O)N2)nnc1N1CCO[C@@H](C#N)C1	1620169430	QQXDFSFMCSKDJQ-HZSPNIEDSA-N	423.499	-0.618	30	20	HBED	
CCO[C@]1(c2nnc(N3CC[C@@](F)(C#N)C3)n2CCNS(C)(=O)=O)CCOC1	1710457122	JCFONVXGTOBQBC-HZPDHXFCSA-N	416.479	-0.079	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2cn3ncccc3n2)C1	1778666848	MIUMKCMBRNELAW-FOIQADDNSA-N	411.418	-0.055	30	20	HBED	
Cc1cc(C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)ncc1[N+](=O)[O-]	1783562001	XDOZTEIKCLKZKL-SFHVURJKSA-N	402.363	-0.170	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3CCCN3C)[C@H]2C1	1784824511	SMXQIEIBRNPACR-OXLFWHROSA-N	404.511	-0.081	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1ccc3ncnn3c1)C2	1793345353	MDEJASNIDMTTEK-REGYPHIPSA-N	411.462	-0.100	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)N1CCN(C)CC1)C2	1797714493	VGHCXTSVLLLVDH-QTMHVTGLSA-N	422.570	-0.215	30	20	HBED	
CC(C)[C@H](O)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1830867329	SBZWCMTXUFQIMG-DOXZCSRISA-N	410.515	-0.069	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(OC)nn3)C2)C1	1831396423	MKBDIGCMFHXVFE-FOIQADDNSA-N	418.450	-0.407	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@H]1C1CCN(C(=O)CN2CC(=O)NC2=O)CC1	1831665141	SUEIAZGKWKZEPA-AWEZNQCLSA-N	404.423	-0.754	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)CCc4nc(N)n[nH]4)CCO3)C2)CC1	1837271797	FMOJRWSJBMRGAX-SFHVURJKSA-N	403.443	-0.920	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)c3c[nH]c(=O)cn3)CCO2)C1	1838634115	YFJWAXYKTUFKQE-QAPCUYQASA-N	410.496	-0.206	30	20	HBED	
C=CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](O)NC(=O)OC(C)(C)C)CCO2	1839388421	QIVFMDGKGUZNMP-DNVCBOLYSA-N	413.471	-0.138	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=C(\C)NC(C)=O)CCO2)C1	1839645186	AWGGMMWKNXADCR-CXQWBTLCSA-N	407.467	-0.479	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCCC12CN(C(=O)c1cc(=O)n3[nH]nnc3n1)C2	1844236656	ZOJOHACWOGKKMJ-GFCCVEGCSA-N	401.427	-0.797	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCCC12CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1844385319	OJHKSGUKGHRRSK-HQVSJVNPSA-N	410.471	-0.130	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)OCC(=O)Nc2cccc(C#N)c2)n(C)c1=O	16161034	GWHRCUZHKRAJRD-UHFFFAOYSA-N	410.390	-0.123	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(S(C)(=O)=O)CC1	479910945	GXZGXERZHPCRHV-GFCCVEGCSA-N	400.482	-0.671	30	20	HBED	
COCCN(CC(=O)N1CCN([C@H](C#N)C(C)C)CC1)[C@H]1CCS(=O)(=O)C1	537031651	ACMHATHJSQZHFB-DLBZAZTESA-N	400.545	-0.186	30	20	HBED	
N#C[C@H](c1cccs1)N1CCN(C(=O)CN2CCN3C(=O)C(=O)NC[C@H]3C2)CC1	537252891	QLFOKJHMKOKJIZ-LSDHHAIUSA-N	416.507	-0.900	30	20	HBED	
CN(C)S(=O)(=O)N1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)CC1	558479549	IYARFIXOLATBDO-UHFFFAOYSA-N	417.469	-0.031	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCC2(NS(C)(=O)=O)CCCCC2)C1=O	623215412	NPLZCSJHOBPKFI-UHFFFAOYSA-N	400.457	-0.669	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NC2CCN(C3CCN(C)CC3)CC2)C1=O	671950616	SPLLAULQWXCZQI-SFHVURJKSA-N	405.543	-0.094	30	20	HBED	
COC(=O)Cc1nc(NC(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)n[nH]1	736111841	PYNRYLFEJZRWEZ-UHFFFAOYSA-N	406.424	-0.022	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(C(=O)Cc3ccccc3CC#N)CC2)CC1	777300973	BJDHEKWETWSOPF-UHFFFAOYSA-N	405.524	-0.068	30	20	HBED	
CCOC(=O)CON=C(C(=O)N[C@H]1CCC[C@H]1CNS(C)(=O)=O)c1cc[nH]n1	800665705	MEMKYMVIJROKHL-RYUDHWBXSA-N	415.472	-0.472	30	20	HBED	
N#Cc1cccc(N2CCN(C(=O)C(=O)NC[C@@H]3COC4(CCOCC4)O3)CC2)n1	806711620	KSZYFEMSRGUGMB-MRXNPFEDSA-N	415.450	-0.360	30	20	HBED	
CNC(=O)CCNC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1	918439601	LGUDIILVLHVQCI-KGENOOAVSA-N	409.468	-0.310	30	20	HBED	
C[C@@H](NC(=O)COC(=O)CCN/C(O)=C1/N=CC=CC1=O)C(=O)N1CCCCC1	1252074296	QNGLSMVYUZLMSE-XAGMJWQQSA-N	406.439	-0.037	30	20	HBED	
Cc1c(C#N)c(=O)n(CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c(=O)n1C	1656779213	TWHTTYMHSDGTCQ-UHFFFAOYSA-N	405.436	-0.384	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC[C@@]4(CN(C(=O)C5=NNC(=O)C5)CCO4)C3)c2c1	1782195380	RZVJHUXLXYQLCE-FQEVSTJZSA-N	421.417	-0.246	30	20	HBED	
O=C1CC[C@@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)/C=N/O[C@@H]4CCCCO4)C[C@@H]32)N1	1786573248	YUFLEWHBDGIIDT-OWIHSCOOSA-N	422.482	-0.226	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc3n(n1)CCCO3)C2	1793344238	KHQJWKZRKRKCFG-AFIMGQEJSA-N	402.451	-0.093	30	20	HBED	
N#CCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCc3nc(O)nc(O)c3C1)C2	1795416932	DUVJKVKFSQOBMZ-JRATXPSKSA-N	415.450	-0.114	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#Cc1ccccc1)C2)[C@@H](O)N1CCOCC1	1797803326	FZDQEKSMNPQSMS-BAYUQKDNSA-N	413.474	-0.722	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2)n1cnnn1	1801434749	HZVJSYNCRBBSBS-APIJFGDWSA-N	404.475	-0.894	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CS(C)(=O)=O)CCO2)C1	1835257865	VQFWAKFTQDBSIL-RHSMWYFYSA-N	419.500	-0.712	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3cc[nH]n3)C2)C1	1837402483	BPDZFVGYYCQRCG-OXQOHEQNSA-N	406.483	-0.018	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](COC)NC(C)=O)CCO2	1837735177	GXVHHWSUTWBHKL-RXVVDRJESA-N	423.510	-0.213	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)CS(C)(=O)=O)C2)C1	1840166651	VRPANFURUCAWSW-LPHOPBHVSA-N	414.524	-0.073	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@@]3(CN(C(=O)CN4C(=O)C=CC4=O)CCO3)C2)C1	1840261269	WEMLHEGDLRDEGG-HXUWFJFHSA-N	403.435	-0.666	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CC3(CCCN3C(=O)CN(C)C(=O)C(=O)O)C2)c1	1845810012	UMVJBIGNTMEFFA-UHFFFAOYSA-N	414.418	-0.073	30	20	HBED	
C=CCNC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(OC)c(OC)c1	19467930	RBTRXWWOXHDCIZ-UHFFFAOYSA-N	415.424	-0.463	30	20	HBED	
Cn1c(N2CCCN(S(=O)(=O)c3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O	57141484	NUKWWWWYIZFEGV-UHFFFAOYSA-N	403.464	-0.143	30	20	HBED	
CNS(=O)(=O)c1ccccc1S(=O)(=O)N(CCC#N)CCN1CCOCC1	442952878	USHOUFAVFZLQBV-UHFFFAOYSA-N	416.525	-0.169	30	20	HBED	
C=CCNC(=O)Nc1ccc(NC(=O)C(=O)N2CCN(C(=O)[C@@H](C)O)CC2)cc1	498701709	MYWGPRDMRNVXIM-CYBMUJFWSA-N	403.439	-0.016	30	20	HBED	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N[C@H](CO)C(=O)OC)nnc12	507553942	QUGBJVXVTLTPEB-GFCCVEGCSA-N	417.447	-0.028	30	20	HBED	
C[C@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC[S@@]1=O	523559455	XUWOCPMUCOSKEY-QZXCRCNTSA-N	424.548	-0.156	30	20	HBED	
COc1cc(C#N)ccc1OCC(=O)N1CCN(S(=O)(=O)c2nc[nH]n2)CC1	542482078	NHBHTLAVMFZRJO-UHFFFAOYSA-N	406.424	-0.403	30	20	HBED	
N#Cc1ccc(O[C@@H]2CCN(C(=O)c3ccc(S(=O)(=O)NCC(N)=O)o3)C2)nc1	553239948	MJLCINADNGCUKL-GFCCVEGCSA-N	419.419	-0.397	30	20	HBED	
CC(C)N1CC[C@@H](NC(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1=O	562154416	SWBUCGKUEPICIL-DLBZAZTESA-N	411.462	-0.099	30	20	HBED	
CN(C)S(=O)(=O)CCCS(=O)(=O)N1CCN(c2cnccc2C#N)CC1	578479018	NJIXBRCYRJUFBX-UHFFFAOYSA-N	401.514	-0.313	30	20	HBED	
C[C@H](C#N)S(=O)(=O)c1ccc(NC(=O)NCCOCCS(N)(=O)=O)cc1	588288924	GRTLXDPOAPLAMF-LLVKDONJSA-N	404.470	-0.201	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCC(=O)NCC(=O)N1CCCC1	767676431	OJTLVAQFJLAEMM-CYBMUJFWSA-N	422.463	-0.493	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(F)cc2)c(=O)n1CC(=O)N(C)C	918730060	OBPWAGHXLNVHBW-UHFFFAOYSA-N	414.462	-0.058	30	20	HBED	
CC(C)(CNC(=O)Cn1cc(CN2CCOCC2)cc(C#N)c1=O)N1CCOCC1	1189391903	PVEYQKYMZDYKHF-UHFFFAOYSA-N	417.510	-0.221	30	20	HBED	
COC[C@H](Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](C#N)C1)OC	1504578424	IQBDOYNRWDIDOZ-UPJWGTAASA-N	402.477	-0.722	30	20	HBED	
CS(=O)(=O)NCCn1c([C@@H]2CCOC2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1770362912	VRYIVLGLRJULHX-UKRRQHHQSA-N	409.516	-0.492	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CC[C@]2(C1)CN(C(=O)Cn1ccncc1=O)CCO2	1779139622	VWDZFRFSTZLPLZ-WNBNNUDTSA-N	413.434	-0.215	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)CS(C)(=O)=O)[C@H]2C1	1784516722	GBMHCIFLYGOBMI-NRKLIOEPSA-N	414.524	-0.315	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](O)NC(=O)OCC)C2	1797713479	PSIPZXGIYVNANT-KHMAMNHCSA-N	413.471	-0.786	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc(O)nn1)C2	1797739034	QLJYMHNRAIBIKG-YLAUDWTASA-N	402.455	-0.143	30	20	HBED	
Nc1n[nH]c(CCC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)/C=N/N2CCCCC2)n1	1797742567	XVCAEYUQSPESRX-YMFONKGGSA-N	418.502	-0.619	30	20	HBED	
N#Cc1c[nH]c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2nc4ncccn4n2)C3)c1	1798692285	DPFXMKJYKQDNDO-AGGWBTHJSA-N	406.406	-0.159	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)S)C2	1801289230	PTLWPZSIKDBKRT-MIGXYKPQSA-N	409.512	-0.635	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)C3CC(=O)C3)C2)C1	1829773891	YUKRAJGEFICTCO-HZQHCPKGSA-N	405.451	-0.720	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=C\C(=O)NCC=C)C2)C1	1831387404	HGCUGPODSRZWLS-SXQBJFQMSA-N	419.478	-0.661	30	20	HBED	
CN(C)c1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)nc1	1833649595	VVDIVOMHQQPTGZ-FQEVSTJZSA-N	416.434	-0.694	30	20	HBED	
C#CC(=O)N1CCC(N2CCC(NC(=O)CN3CCN(C(C)=O)CC3)CC2)CC1	1835512937	AHVSZAVUQXDYKX-UHFFFAOYSA-N	403.527	-0.645	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3cncn3)CCO2)C1	1836138056	XFTSQONHCGAFPO-MAUKXSAKSA-N	408.459	-0.465	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cn1cccn1)CCO2	1836161073	GCRXJBZYBJOXPO-BBIZLLLXSA-N	417.466	-0.802	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CC13CCCN1CCC3)CCO2	1839119495	UOJXBJDNLGMJCB-OAQYLSRUSA-N	419.478	-0.451	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3cc[nH]n3)CCO2)C1	1839721473	LUHHZYWTXDBPHS-UZLBHIALSA-N	406.483	-0.018	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCCS1(=O)=O)CCO2	1839785416	QOACPDCSDQFNAH-XEZPLFJOSA-N	406.526	-0.662	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C[C@@](C)(O)CC(=O)O)CCO2	1840182231	ZXSSJKHZNNZUGK-WOJBJXKFSA-N	410.467	-0.138	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)n3cncn3)CCO2)C1	1840416046	XWQCFPSLWPLZDO-FRQCXROJSA-N	405.455	-0.666	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)n3cnnn3)CCO2)C1	1840477355	KGVRYSSGHFITNG-DOXZYTNZSA-N	422.486	-0.736	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC2(CCCN2C(=O)CNCP(=O)(O)O)C1	1842873865	YNFQPZUHJWYWCK-UHFFFAOYSA-N	401.404	-0.804	30	20	HBED	
N#CCCn1ccc(NC(=O)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1	444502123	NCTINTAKWDVNJN-UHFFFAOYSA-N	416.463	0.268	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@H](CO)Cc2ccc(OC)c(O)c2)C1=O	475516410	FIQCUCSQIABNMY-ZDUSSCGKSA-N	405.407	-0.355	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)c1cc2c(=O)n(C)c(=O)n(C)c2n1C	531800215	WWYKACUUZYMDNG-GFCCVEGCSA-N	422.449	-0.412	30	20	HBED	
CS(=O)(=O)N1CCN(S(=O)(=O)N2CCC(C#N)(c3ccccn3)CC2)CC1	554542591	NXMREKMJFSQAIG-UHFFFAOYSA-N	413.525	-0.239	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)NCCCN2CCC[C@H](C(N)=O)C2)c1	726869420	RYGUEBCNFBAVRV-INIZCTEOSA-N	406.508	-0.085	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)CCC)CC1	733148623	FJDYKFRJTUEJSF-KRWDZBQOSA-N	412.556	-0.136	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(Cc2cc(O)n3ncc(C(=O)OCC)c3n2)CC1	761028376	GJMSVIDCNHVGHP-UHFFFAOYSA-N	422.467	-0.803	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)Nc2nnc(C(C)(C)C)s2)CC1	761031900	DTCCQLDIONYOPO-UHFFFAOYSA-N	400.530	-0.141	30	20	HBED	
N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)cc1O	785533901	HJLMLGPZEDXGAB-CQSZACIVSA-N	413.477	-0.461	30	20	HBED	
Cn1cc(S(N)(=O)=O)cc1C(=O)C(=O)OCC(=O)NCc1ccc(C#N)cc1	803863719	KITPZKZDKOTIPT-UHFFFAOYSA-N	404.404	-0.414	30	20	HBED	
C[C@@H](OC(=O)CNS(=O)(=O)c1ccccc1C#N)C(=O)N(C)CC(=O)NC1CC1	913173422	BUTOPXTUTFJSLO-GFCCVEGCSA-N	422.463	-0.495	30	20	HBED	
CNS(=O)(=O)CCn1c(-c2cccc(C#N)c2)nnc1N1CCNC(=O)CC1	1711420481	SGCWRZFJJKGYTD-UHFFFAOYSA-N	403.468	-0.308	30	20	HBED	
CNC(=O)[C@@H]1CN(c2nnc(-c3cccc(C#N)c3)n2Cc2ncn(C)n2)CCO1	1748211817	PDWUZDGVOTZUGT-HNNXBMFYSA-N	407.438	-0.055	30	20	HBED	
CN1CCN(CC(=O)N2CCO[C@]3(CCN(C(=O)/C=N/N4CCCCC4)C3)C2)CC1	1779019896	WFVGKHXMLKNOGF-FNNTWHHHSA-N	420.558	-0.465	30	20	HBED	
COc1ccc(CC(=O)N2CC[C@@]3(CN(C(=O)CNC(N)=O)CCO3)C2)c(C#N)c1	1781175177	ASUUZJHOJYNBMM-FQEVSTJZSA-N	415.450	-0.392	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CC[C@@]3(CN(C(=O)CN4CCNC4=N)CCO3)C2)c1	1781961536	GVELIYOTOXUEES-HXUWFJFHSA-N	414.441	-0.019	30	20	HBED	
C[C@H](C(=O)N1CC[C@@]2(CN(C(=O)/C=N/O[C@H]3CCCCO3)CCO2)C1)n1cnnn1	1784597920	GQWIMGVSPZYXDJ-HEXRSQLISA-N	421.458	-0.407	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCO[C@]2(CCN(C(=O)COc3ccccc3C#N)C2)C1	1785378511	HFQLBBKZVFWZJE-IBGZPJMESA-N	421.475	-0.188	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@H]3NC(=O)NC3=O)C[C@@H]21	1788571687	SORVSELZTRYHNO-RMEBNNNOSA-N	422.482	-0.863	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3C[C@H](O)CN3)C[C@@H]21	1788660263	FELQLWUDZAOEJD-JEBOETHTSA-N	424.498	-0.782	30	20	HBED	
CNC(=O)CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C#N)cc(OC)c1)C2	1793286210	BHMZRDYQJQCTGA-CCWDJLKJSA-N	400.435	-0.094	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C13CC(C(=O)OC)(C1)C3)C2	1793348059	YPNFSIUZUWGDGJ-ZRTOSOMMSA-N	404.463	-0.042	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCOCC1)C2	1797812178	ZVLYHUMFVNOAJB-VLJRAPOPSA-N	424.498	-0.563	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1C[C@@](C)(O)CN1C(=O)OC(C)(C)C	1800823825	HZZUWEBETOHLDM-RUPGSYKBSA-N	421.494	-0.030	30	20	HBED	
CN1CCN(CC(=O)NC[C@H]2CCN(C(=O)C#CC(=O)O)[C@H]2c2cccnc2)CC1	1809603413	BOHMVWYQIBOMFT-UTKZUKDTSA-N	413.478	-0.577	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccc(=O)n3O)C2)C1	1830053247	JERRJLAXBDVHIJ-LJQANCHMSA-N	404.423	-0.295	30	20	HBED	
N#CCCC(=O)NC1CCN(C2CCN(C(=O)CN(CCO)CCO)CC2)CC1	1834607334	JGMXLRQXWDQGHF-UHFFFAOYSA-N	409.531	-0.852	30	20	HBED	
C#CC(=O)N1CCC(N2CCC(NC(=O)CNC(=O)c3cc(C)on3)CC2)CC1	1835773442	LWQBQMUDSDHENG-UHFFFAOYSA-N	401.467	-0.082	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3cc(C)cn3)CCO2)C1	1836195652	UMMJWOWPDQCHTE-PXNSSMCTSA-N	404.467	-0.314	30	20	HBED	
O=C(C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/O[C@@H]3CCCCO3)CCO2)C1)C1CC1	1837527164	YFGHFRSHQKOUOF-WXRQGEQDSA-N	423.466	-0.049	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)/C=C/C(=O)NCc1ccco1)CCO2	1837637229	WSWSKOIDWVXPPT-RRFGBZISSA-N	401.419	-0.458	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnncc3C(=O)O)CCO2)C1	1837943526	LTKXVTKFOKUETO-IBGZPJMESA-N	417.422	-0.205	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(CN(C(=O)c4cc[n+]([O-])cc4)CCO3)C2)c1	1838337764	DAYYOEWIKLFMHH-HXUWFJFHSA-N	411.418	-0.096	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cn[nH]c3)C2)C1	1839173942	WRUMPCPIZMHVFT-IBGZPJMESA-N	406.439	-0.011	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CNC(=O)C3)C2)C1)C(F)(F)F	1839894396	AZVUGMMYHGXZEB-BLLLJJGKSA-N	405.373	-0.303	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(=O)Nc3cccnc3)C2)C1	1840161517	RVVGGGZHCNTJSF-UGSOOPFHSA-N	408.480	-0.205	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N[C@@H]1CC(=O)N([C@@H]2C[C@H]2C)C1	460728829	RJRQHVOYCUZLEJ-KCPJHIHWSA-N	407.434	0.511	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)Nc2cccc(CN3CCNC(=O)C3)c2)C1=O	463775505	MDNQABRBCGPVTF-KRWDZBQOSA-N	413.478	-0.198	30	20	HBED	
CNS(=O)(=O)c1cccc(NC(=O)CNS(=O)(=O)N(C)[C@H](C)CC#N)c1	509360624	MFFFHMVCLLXNNV-LLVKDONJSA-N	403.486	-0.398	30	20	HBED	
CN(C)C(=O)N1CCN(C(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)CC1	516639929	GRNUZTZBAQWWKZ-UHFFFAOYSA-N	410.438	-0.038	30	20	HBED	
C=CCN(C(=O)CCN1CCN(C(=O)[C@@H]2CCCO2)CC1)[C@@H]1CCS(=O)(=O)C1	518925945	PLHWMGHTKIBEBY-SJORKVTESA-N	413.540	-0.099	30	20	HBED	
C=CCN(C(=O)c1cnc2c(c1C)c(=O)n(C)c(=O)n2C)[C@H]1CCS(=O)(=O)C1	533499059	UYUGWARVJPDPLP-LBPRGKRZSA-N	406.464	-0.244	30	20	HBED	
N#Cc1cc(NC(=O)C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)ccc1F	540436928	RRMGHZMYSCZREL-UHFFFAOYSA-N	403.414	-0.361	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cccc(F)c2F)c(=O)n1CC(N)=O	609351052	DNGYSXRXTNKYHX-UHFFFAOYSA-N	404.398	-0.521	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)Nc2cccc(C(=O)NC3CC3)c2)CC1	761038133	SXZFPVUIQNGPAG-UHFFFAOYSA-N	419.507	-0.398	30	20	HBED	
C#CCNC(=S)NCCOc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1	773163558	NOUZNUSCGLLRGG-UHFFFAOYSA-N	405.523	-0.112	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1779104204	CRJRFDXHTMTOFQ-NPKAIYRHSA-N	422.482	-0.034	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@]3(CCN(C(=O)CN4C(=O)C=CC4=O)C3)C2)cc1	1784117753	FLYACAGSZZAIKR-NRFANRHFSA-N	408.414	-0.073	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCC(=O)OC)[C@H]2C1	1786420844	HIIMQPQOYLLKAG-UHAAEXCHSA-N	407.467	-0.222	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)N1CCN(C)CC1)C2	1793359451	ZNARVQXDGCELLO-IEWDOMPSSA-N	408.543	-0.197	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCC(=O)N1)C2	1797811327	KSVYLWZVCNCTPQ-WMWDVDDSSA-N	408.455	-0.616	30	20	HBED	
C#CC(=O)N1CC[C@@H](CNC(=O)CN2CCS(=O)(=O)CC2)[C@@H]1c1cccnc1	1804197153	DLRNEASZYKUWSA-LPHOPBHVSA-N	404.492	-0.549	30	20	HBED	
N#CCC(=O)N1CCN(C(=O)OCc2ccccc2)[C@]2(CCN(C(=O)C(O)O)C2)C1	1828803471	RCSROQPMOCOIEM-HXUWFJFHSA-N	416.434	-0.337	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NC(C)=O)CCO2	1831466524	PQKQEWGATBZHJQ-QRWLVFNGSA-N	411.499	-0.051	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)CN4CCCCC4=O)C3)C2)CC1	1835348478	ZAXCSVLZABXHSC-FQEVSTJZSA-N	404.467	-0.241	30	20	HBED	
CC(=O)N/C(C)=C/C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1838739917	BHFWCAIOVDPAQU-CDXDBMBRSA-N	415.450	-0.004	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)n1cccc1C=O	1840041981	SWEHGSNJKHFRPG-FOIQADDNSA-N	417.418	-0.594	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](C)n3cncn3)CCO2)C1	1840419091	UILDDUMTNRAJAV-GUXCAODWSA-N	421.498	-0.131	30	20	HBED	
O=C1CN(CC(=O)N2CC3(CCCN3C(=O)/C=N/O[C@@H]3CCCCO3)C2)C(=O)N1	1844299410	VBJLNAACTBHJCF-UIRAKXSFSA-N	407.427	-0.729	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)N1CCN([C@@H](C#N)c3ccccc3)CC1)c(=O)n2C	16150757	KJXKOOCEWWCMTA-INIZCTEOSA-N	421.461	-0.157	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)Nc2cccc(CN3C(=O)CNC3=O)c2)C1=O	440260022	MRRNNDCYLHHZLT-HNNXBMFYSA-N	413.434	-0.078	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)N1CCN(C(=O)C(=O)NC2CC2)CC1	462107259	ZXIQOANRJFGNLX-UHFFFAOYSA-N	422.449	0.402	30	20	HBED	
COc1cc(C#N)ccc1S(=O)(=O)NCCC(=O)N[C@@H]1CCS(=O)(=O)C1	463674400	KHUVSGURBBORSH-GFCCVEGCSA-N	401.466	-0.461	30	20	HBED	
C=CCNC(=O)c1ccc(N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)nc1	493101372	ATOSOXFHZSLHNK-UHFFFAOYSA-N	408.528	-0.388	30	20	HBED	
CNCCCc1[nH]nc(NC(=O)c2cnc3c(c2C)c(=O)n(C)c(=O)n3C)c1C#N	535507185	LECQCTLKXZDSRI-UHFFFAOYSA-N	410.438	-0.060	30	20	HBED	
CC(C)NS(=O)(=O)CCNC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	746399318	CZSHKTBJNZZUDJ-UHFFFAOYSA-N	402.498	-0.441	30	20	HBED	
Cn1c(=O)c2cc(C(=O)OCC(=O)NCc3ccc(C#N)cc3)n(C)c2n(C)c1=O	746584812	OWCAFCLHDFTQQD-UHFFFAOYSA-N	409.402	-0.079	30	20	HBED	
CN1CCN(c2ncc(C=NNC(=S)NCCCN3CCOCC3)cn2)CC1	755520213	AIBTUVZOZOKWMK-UHFFFAOYSA-N	406.560	-0.251	30	20	HBED	
CNC(=O)Cn1cc(NC(=O)C(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)cn1	755538593	SPEWYLSCSTVNKE-AAEUAGOBSA-N	419.442	-0.557	30	20	HBED	
N#C[C@@H](C(=O)CN1CCOCC1=O)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2	790769142	VSODQNQKDBZFDQ-JTQLQIEISA-N	404.335	-0.128	30	20	HBED	
C#CCC[C@@H](O)CNC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	799287822	WUTAWIVIFLRFJH-OAHLLOKOSA-N	409.464	-0.464	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NCc2ccc(N3CCC[C@H](C(N)=O)C3)cc2)CCO1	800014336	XUOCISJYNLKHAV-RDJZCZTQSA-N	407.496	-0.053	30	20	HBED	
CCN1CCN(CC(=O)[C@H](C#N)C(=O)Nc2ccc(C(=O)N(C)C)cc2)C(=O)C1=O	917018751	SLARCZLJWFBTDD-HNNXBMFYSA-N	413.434	-0.274	30	20	HBED	
COCCNC(=O)[C@@H](C#N)C(=O)c1ccc2c(c1)S(=O)(=O)N(CCOC)C2=O	917424303	KOOHFBXQGRSIJL-ZDUSSCGKSA-N	409.420	-0.437	30	20	HBED	
CNS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1315066480	HPFRPTMUZGFJRA-DZGCQCFKSA-N	409.516	-0.492	30	20	HBED	
N#Cc1ccc(N2C(=O)N[C@@H](CCC(=O)NCCCN3CCNC(=O)C3)C2=O)cc1	1319734347	XRQPFWKLOFDFRY-INIZCTEOSA-N	412.450	-0.299	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@@H](CO)Cc1cnn(C)c1	1556572248	MUAHXUIKKMWRBG-CJNGLKHVSA-N	405.480	-0.074	30	20	HBED	
O=C1C[C@@H](C(=O)N2CCO[C@]3(CCN(C(=O)/C=N/N4CCCCC4)C3)C2)CCN1	1779020578	QNDRAFSYLOSNLL-DJNUWJAUSA-N	405.499	-0.186	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3C(=O)C=CC3=O)[C@H]2C1	1791390886	YNZXCRFZOLTAML-UGUYLWEFSA-N	405.451	-0.518	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc[n+]([O-])c1	1794246460	RXNGTZCCEQNFJV-GRWXGSDCSA-N	400.435	-0.618	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](O)N1CCOCC1	1797801645	FSWMTCWJRPYWKT-KQVLKZGSSA-N	401.529	-0.819	30	20	HBED	
CS(=O)(=O)CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@H]1CCCCO1	1797811121	HYMKNNDQKXUVJF-LYVLNDFASA-N	417.484	-0.850	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1cc(C)on1	1801274994	BTLDTPFZNXBKRP-CXMDPZGFSA-N	402.451	-0.026	30	20	HBED	
N#CC1(C(=O)N2CCCC3(CCN(C(=O)c4cc(=O)n5[nH]nnc5n4)CC3)C2)CC1	1809497952	NHTPAORWUTZDRZ-UHFFFAOYSA-N	410.438	-0.039	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C)[nH]n3)C2)C1	1829768555	AXEOGOGZXJKCNW-FBQMEGEOSA-N	417.466	-0.353	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(=O)NCC(C)C)C2)C1	1831394163	YEWSYXHEVJYFEJ-OXJNMPFZSA-N	409.483	-0.747	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cccc(=O)n3O)C2)C1	1831421687	PDLNEJUWLOVPLK-MGPUTAFESA-N	421.450	-0.253	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](O)C(=O)N1CCO[C@@]2(COCCN(C(=O)CC#N)C2)C1	1839385553	ASAVIHOJAAARFK-RDTXWAMCSA-N	412.443	-0.800	30	20	HBED	
C[C@@H](Cn1cccn1)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840040918	FLALBFPRTXTYCA-KXBFYZLASA-N	404.423	-0.936	30	20	HBED	
CN(C)c1ccncc1C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041189	XFFRYOKSODTIIF-FQEVSTJZSA-N	416.434	-0.694	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)CCN4CCOCC4)C3)C2)CCC1	1840812837	ODSZXSLYTUBIIF-NRFANRHFSA-N	420.510	-0.141	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)[C@H](C)[C@@H]1SC(=N)NC1=O)C2	1841054641	ZLXQGUPCWOFWAQ-AZBKETATSA-N	419.507	-0.149	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)C1(N3CCN(C)CC3)CC1)C2	1841055163	AKWOGGANBZDMSQ-WAYWQWQTSA-N	415.538	-0.172	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCCC12CN(C(=O)CCN1C(=O)C=CC1=O)C2	1842919109	WHASIYGAPKSWFI-UHFFFAOYSA-N	401.467	-0.213	30	20	HBED	
CS(=O)(=O)c1ccc(CC(=O)N2CC3(CCCN3C(=O)C#CC(=O)O)C2)cc1	1846195266	VVYCGDFSOHWSMV-UHFFFAOYSA-N	404.444	-0.076	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccnn2Cc2ccccn2)CC1	446737246	YYRKMGLCOVKCKC-UHFFFAOYSA-N	411.466	-0.289	30	20	HBED	
C=CCNC(=O)c1cccc(S(=O)(=O)N2CCS(=O)(=O)C[C@@H]2C(=O)OC)c1	484551609	JRDQCHXZUFGHBB-CQSZACIVSA-N	416.477	-0.437	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(c1nnc(-c3ccc(C#N)cc3)n1C)C2	508182220	YEAWNASBPGAXSN-UHFFFAOYSA-N	407.438	-0.180	30	20	HBED	
CC[C@H](C)NS(=O)(=O)c1cccc(NC(=O)C(=O)NCCn2cnc(C#N)n2)c1	508335072	YCYPWNZJBNRSJF-LBPRGKRZSA-N	419.467	-0.019	30	20	HBED	
CS(=O)(=O)NCC1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	516823138	RFOIDDNCAZGGKM-UHFFFAOYSA-N	414.509	-0.376	30	20	HBED	
N#CCCN(CCN1CCOCC1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1	517826540	BVJLXIQMKUWMEL-UHFFFAOYSA-N	407.452	-0.547	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC2(C(=O)OC)CCC(C(=O)OC)CC2)C1=O	537702531	VXCGKVCRLYDVNH-UHFFFAOYSA-N	409.395	-0.646	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC(NS(C)(=O)=O)CC1	610797729	NWNKLCXVLFKPHI-GFCCVEGCSA-N	414.509	-0.235	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)N[C@H](C(=O)NC)c2ccccc2)C1=O	726042646	KVMINPIOTGLPMC-HNNXBMFYSA-N	416.390	-0.890	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(CC(=O)NS(=O)(=O)CC2(C#N)CC2)C(=O)C1	793203208	ASYNFGNAZRDSRK-UHFFFAOYSA-N	400.457	-0.185	30	20	HBED	
CC(C)(C)OC(=O)N1CCN([C@H]2CCCN(C(=O)NCC(=O)NCC#N)C2)C(=O)C1	807552111	NJGXNBBZOVWZGT-AWEZNQCLSA-N	422.486	-0.121	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)NCc1ccc(C(=O)NO)cc1	816402561	MFECSJCEHSBLRF-LLVKDONJSA-N	420.447	-0.112	30	20	HBED	
N#Cc1ccc(N2C[C@@H](C(=O)[C@@H](C#N)C(=O)N3CCS(=O)(=O)CC3)CC2=O)cc1	1341887218	WXVVPGMHJSONLR-GOEBONIOSA-N	414.443	-0.123	30	20	HBED	
CNC(=S)NCCC(=O)N1CC[C@@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1779039591	LKFIEQGWHGWJJG-GOSISDBHSA-N	404.496	-0.186	30	20	HBED	
COc1ccc(CC(=O)N2CCO[C@@]3(CCN(C(=O)COCCO)C3)C2)c(C#N)c1	1781319800	FIVQQKOPQSUWCP-OAQYLSRUSA-N	417.462	-0.052	30	20	HBED	
Cn1cnc(C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)c1C(F)(F)F	1783561759	KCRJVIHRRRTJHB-INIZCTEOSA-N	414.340	-0.030	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)CCS(C)(=O)=O)C2)C1	1784745697	PIVNPCXOFDRSTF-RDTXWAMCSA-N	402.513	-0.176	30	20	HBED	
COCCOCCOCCOCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CC#N	1795083818	MGDFKRRJQUQKFY-HGKCTWBKSA-N	413.471	-0.814	30	20	HBED	
O=C(Cn1ccncc1=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2	1800198474	CZUDTWOEKFWOGF-MBTWDSIQSA-N	413.434	-0.455	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc3c(c1)NC(=O)CC3)C2	1800779797	VXVNPLWVZMQECA-YVWYUNDQSA-N	411.414	-0.138	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](O)C(C)(C)C)CCO2	1830617654	QHBZTLVWRMNWRE-KSGIUMMHSA-N	423.510	-0.292	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCCCN3C)C2)C1	1831387238	FSDVVFZKUSTDNE-BBTUJRGHSA-N	407.511	-0.035	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnnn3C)CCO2)C1	1833234678	GEBJPBXQYAILPM-KBXCAEBGSA-N	408.459	-0.314	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CN1CCOCC1)CCO2	1835399612	CKOALYNJXOHPIA-NRFANRHFSA-N	407.511	-0.031	30	20	HBED	
COC(=O)CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835673074	VMPGJRQMYBRULY-HXUWFJFHSA-N	424.498	-0.322	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3c[nH]c(=O)cn3)CCO2)C1	1838634120	YLZKKFGJCMUISG-LIRRHRJNSA-N	406.439	-0.569	30	20	HBED	
COC(=O)CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1838735041	SUXPWOMGHIOZET-IBGZPJMESA-N	404.423	-0.090	30	20	HBED	
COc1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1F	1840794853	YLTTUVWBSFGZDO-HXUWFJFHSA-N	420.393	-0.008	30	20	HBED	
Cn1nc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)C2(C#N)CCC2)CCO3)cc1O	1840813086	CZNFONJZYSAMPD-LJQANCHMSA-N	403.439	-0.110	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1C1CC1	505695913	XQBHSPKYVVYIIY-UHFFFAOYSA-N	401.492	-0.058	30	20	HBED	
Cn1cc(S(=O)(=O)NCCn2cnc(C#N)n2)cc1C(=O)NCC(F)(F)F	511357372	FGBWKALXTXRZQA-UHFFFAOYSA-N	405.362	-0.241	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCO[C@@H](C#N)C3)c2)CC1	520684358	HMGLCWILTOVPSH-INIZCTEOSA-N	406.464	-0.096	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCN(CCO)CC2)cc1	542599213	BLSYJOHUFIZBKU-UHFFFAOYSA-N	410.496	-0.432	30	20	HBED	
CCN(CC)C(=O)CN1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	552487674	RTLHXGVFNBDNAW-UHFFFAOYSA-N	421.523	-0.151	30	20	HBED	
C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CC)C(=O)[C@@H]1C	554924325	JVHGJRLNNVUYCK-UONOGXRCSA-N	412.516	-0.146	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CCc3nc(C)ncc3C2)CC1	571386467	ZYFFPMPWJSMJPX-INIZCTEOSA-N	400.483	-0.795	30	20	HBED	
COC(=O)[C@H]1[C@@H](C(=O)OC)[C@H]2CC[C@H]1N2C(=O)C(=O)NC1CCN(CC#N)CC1	588126409	JJNTUFXAVIXKPI-TUVASFSCSA-N	406.439	-0.958	30	20	HBED	
CN1CCN(CC(=O)N(C)c2ccc(NC(=O)NCC(=O)NCC#N)cc2)CC1	588243211	AVNHNDXCVBFRSL-UHFFFAOYSA-N	401.471	-0.342	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)C(=O)Nc3cccc(S(N)(=O)=O)c3)CC2)nc1	609942133	DVYQTTVDUITFJT-UHFFFAOYSA-N	414.447	-0.112	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@@H](C)C(=O)Nc2sccc2C(N)=O)C1=O	726043467	OBHPAYQXGLZRRT-QMMMGPOBSA-N	408.392	-0.306	30	20	HBED	
N#CCOc1cccc(CC(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c1	760263693	QTGVZQMDJUNFNI-UHFFFAOYSA-N	400.435	-0.339	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2ccc(S(N)(=O)=O)c([N+](=O)[O-])c2)CC1	773933071	RXJWIBBDEBVNTF-UHFFFAOYSA-N	423.451	-0.861	30	20	HBED	
CN(C)C(=O)[C@@H]1CC[C@@H](CNC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)O1	774830484	NZZXJOWTLMTVEZ-JSGCOSHPSA-N	408.480	-0.133	30	20	HBED	
N#CCn1cc(NC(=O)C(=O)N[C@H]2CCN(S(=O)(=O)c3ccccc3)C2)cn1	807537331	IEGUKIYKEOKLNU-ZDUSSCGKSA-N	402.436	-0.075	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)N1CCC(Oc2ccnc(C(N)=O)c2)CC1)[C@@H]1CCCO1	809312864	QLLZEWZXMGIWQO-WBVHZDCISA-N	400.435	-0.153	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2cnc(C)s2)c(=O)n1CCOC	917769034	QZAFYPLQKFCSNU-UHFFFAOYSA-N	408.505	-0.413	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779020809	WJGSNPBSZNOVIH-JJTSJLALSA-N	424.498	-0.096	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1779100293	UKGWLTZLGCTNLE-MSETVNAVSA-N	410.471	-0.143	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@@]3(CN(C(=O)COc4ccc(O)nn4)CCO3)C2)c1	1780336042	XDXTWNAAWNJXSY-LJQANCHMSA-N	412.406	-0.096	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CCO[C@@]4(CCN(C(=O)COCCO)C4)C3)c2c1	1781318379	DDGXUARXQJBGJE-HXUWFJFHSA-N	413.434	-0.113	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1ccc(OCCCO)cc1)CCO2	1783567138	QPFKCVCMDBBWHX-OAQYLSRUSA-N	416.430	-0.021	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@H]3NC(=O)NC3=O)[C@H]2C1	1785152177	GATQUECNVYORSE-LXFSFDBISA-N	423.470	-0.635	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](CC)NC(N)=O)[C@H]2C1	1787407218	DGPPWPZWQAMLLE-QMHWVQJVSA-N	410.515	-0.014	30	20	HBED	
Cc1cnc2c(C(=O)NC[C@@H]3OC[C@@H]4CCN(C(=O)C#CC(=O)O)C[C@@H]43)cnn2c1	1788338459	NSTPHAFZPYKNMX-BPUTZDHNSA-N	411.418	-0.281	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CNC(=O)C(F)(F)F)[C@H]2C1	1791311972	UGAIMFREOPXOQA-XUXIUFHCSA-N	419.400	-0.317	30	20	HBED	
N=C(N)SCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1795505607	SZJIMSMOEVWYKH-YNCOYUFCSA-N	413.500	-0.268	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1CC1)C2	1799680617	QPMYJAZDZXZAHS-CXHZTBPHSA-N	407.467	-0.168	30	20	HBED	
Cc1c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@@H](C)S)cn2[nH]cnc(=O)c12	1800986441	SUHQPXYUPMIOSX-NRWUCQMLSA-N	405.480	-0.147	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1C(=O)C=CC1=O	1801118554	RJNPEJJNLNTXHC-KYZVSKTDSA-N	405.451	-0.926	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](CC)NC)C2)C1	1829765012	DULWGFOKBHDROR-YCLSTDHLSA-N	408.499	-0.701	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N1CCOC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831225507	VHEBJJJJHOYNOL-PMACEKPBSA-N	408.451	-0.528	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=C\C(=O)NCC=C)C2)C1	1831387402	HGCUGPODSRZWLS-GFCSNGQLSA-N	419.478	-0.661	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)N(C)C(C)=O)C2)C1	1831392996	IWUFCWXSGFXWGA-YRNRMSPPSA-N	409.483	-0.652	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(O)nn3)C2)C1	1831422101	ZXYPVICOMFDMSR-KUHUBIRLSA-N	406.439	-0.157	30	20	HBED	
C[C@@H](Cn1cccn1)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1833203363	OYOBYVQFQORXQI-HNAYVOBHSA-N	404.423	-0.936	30	20	HBED	
C#CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)[C@@H](C)n3cnnn3)CC2)CC1	1833469162	WSSJGHBKTWCLNS-HZPDHXFCSA-N	417.514	-0.156	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC1CCN(C2CCN(C(=O)CNC(N)=O)CC2)CC1	1835718266	HKUJCOGBTMCNIM-INIZCTEOSA-N	409.531	-0.201	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)CSc1ncccn1)CCO2	1836114261	DFFCRZNOEIIKDZ-SFHVURJKSA-N	420.447	-0.887	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CNC(=O)c3ccco3)CCO2)C1	1836130519	POBYHRWRSUORLB-SCLBCKFNSA-N	411.480	-0.216	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccc(OC)nn3)CCO2)C1	1838346273	MSGPBJCJGPBGNH-FOIQADDNSA-N	418.450	-0.407	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@]2(C1)CN(C(=O)COc1ccc(O)nn1)CCO2	1839668147	BNUJOGZQXYFWLQ-FQEVSTJZSA-N	416.434	-0.569	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2n[nH]c(N)n2)CC1	26862699	MYCVGLXCTFXFNP-UHFFFAOYSA-N	407.481	-0.116	30	20	HBED	
Cn1cc(S(=O)(=O)N2CCCN(c3ccccc3C#N)CC2)c(=O)n(C)c1=O	46034590	ITHXTHOQAIDCKQ-UHFFFAOYSA-N	403.464	-0.143	30	20	HBED	
CC#CCCNC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	430271467	XZTAYCRWBOTWNB-CQSZACIVSA-N	409.464	-0.100	30	20	HBED	
Cc1ccsc1C=c1sc(=C(C#N)C(=O)N2CCS(=O)(=O)CC2)n(C)c1=O	488058559	RWBBJMKYOPLSRN-UHFFFAOYSA-N	423.541	-0.423	30	20	HBED	
Cc1oc(NC(=O)CN2CCN(C(=O)CN3C(=O)CCC3=O)CC2)c(C#N)c1C	511897743	HRTBAAHIWUEUBG-UHFFFAOYSA-N	401.423	0.000	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)N[C@H]1CCCN(c2cccnc2)C1=O	518429884	HGXYMVAOUAVXOO-INIZCTEOSA-N	424.465	-0.039	30	20	HBED	
CCN(CCCNC(=O)C(=O)N1CCN(c2ncccc2C#N)CC1)S(C)(=O)=O	551858594	QFAPDXGPBYWXAM-UHFFFAOYSA-N	422.511	-0.610	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2cccc(S(=O)(=O)NC(C)C)c2)C1=O	552422867	GOIWXIVAYFCETG-UHFFFAOYSA-N	422.463	-0.034	30	20	HBED	
CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)NC[C@@H]1CN(C)CCN1C	562010834	OLVRCWCGULTLQA-LJQANCHMSA-N	400.527	-0.190	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)C(=O)N1CCN(c2cnccc2C#N)CC1	567498689	KINZLDSFYBMBTC-CYBMUJFWSA-N	403.468	-0.298	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2cccc(S(N)(=O)=O)c2)cc1	584498686	BBJSJCFAOVYTAU-UHFFFAOYSA-N	408.461	-0.200	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCCN(C)S(C)(=O)=O	610798681	OGSKPBOYPOGIOF-LBPRGKRZSA-N	402.498	-0.377	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCN(C(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)C1	611003429	BJPWEWKZSMSPNT-SMDDNHRTSA-N	400.482	-0.625	30	20	HBED	
CCn1nccc1C=c1sc(=C(C#N)C(=O)C(C)C)n(CC(=O)N(C)C)c1=O	677123603	JOYGKYDZNFUFFF-UHFFFAOYSA-N	401.492	-0.057	30	20	HBED	
C=CC[C@@H](CO)NC(=O)C(=O)N1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21	680447738	WKPWQIUDQHLFIL-WMLDXEAASA-N	403.435	-0.307	30	20	HBED	
NS(=O)(=O)CC1CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1	729271525	TXYPQMJMNGEYRB-UHFFFAOYSA-N	414.509	-0.358	30	20	HBED	
CN1C(=O)C(=O)N(CC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)C1=O	733096715	NODJZIREXANHBI-CPNJWEJPSA-N	421.435	-0.142	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)CC1	775182900	DQJBQZCDUPDMJL-GFCCVEGCSA-N	421.889	-0.221	30	20	HBED	
Cn1cc(N2CC[C@@H](OC(=O)CNS(=O)(=O)c3cccc(C#N)c3)C2=O)cn1	795332054	CXAVBPUNEOZMPQ-OAHLLOKOSA-N	403.420	-0.081	30	20	HBED	
C#CCN(CC#N)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	799201320	WZIMKIUTEBKDPW-UHFFFAOYSA-N	405.436	-0.114	30	20	HBED	
COC[C@@H](C)NC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CC(C)C	837715720	YPMNXVYTELXDGO-CYBMUJFWSA-N	403.508	-0.047	30	20	HBED	
C=CCn1cnn(CN2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c1=S	1317821269	SWDGBUCTLMELRV-UHFFFAOYSA-N	401.562	-0.333	30	20	HBED	
O=C(N=C1NS(=O)(=O)c2ccccc21)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1	1337587416	DXLCZFNPUGYASM-MNOVXSKESA-N	411.461	-0.713	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cnn3c2C[C@@H](CNC(C)=O)CC3)CC1	1343622829	XWXCRWOEEGSTQI-KRWDZBQOSA-N	414.510	-0.521	30	20	HBED	
CC[S@](=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](C#N)C1	1729231582	KKGKITPISGZBIA-PAUBXPFVSA-N	404.518	-0.614	30	20	HBED	
C[C@H](C(=O)N1CC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2)n1ccnn1	1782756711	PYEOUAMFPGFHJJ-DNVCBOLYSA-N	403.487	-0.049	30	20	HBED	
COc1ccccc1OCC(=O)N1CCO[C@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783557344	ZMDSYVDZJPAMLI-FQEVSTJZSA-N	402.403	-0.008	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)Cn3cc(C)c(O)nc3=O)C2)C1	1785352537	ZTXKDTVPPPLZPB-FOIQADDNSA-N	418.450	-0.874	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CSc3nc[nH]n3)[C@H]2C1	1791555437	ZYPIKTXVOMRVRU-QPSCCSFWSA-N	407.496	-0.085	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNC(=O)c1cccs1	1794119693	RYLDGHNNZRKMOY-DPIQGUFMSA-N	405.432	-0.845	30	20	HBED	
C=CCCc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CNC(N)=O)C3)c(O)n1	1794493502	TYTYLDDVLQLZHP-FVCICTRLSA-N	417.466	-0.223	30	20	HBED	
C[C@@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1n[nH]c2c1CS(=O)(=O)C2	1795932127	JDIKTBCVJMEDQA-ORXSELOVSA-N	414.509	-0.640	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)C#N)C2	1797786325	WTTWWPMFXNXZRN-QKPAOTATSA-N	409.439	-0.379	30	20	HBED	
COc1ccc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)c(C#N)c1	1799239785	MUTCWIVBOJNGED-VPTLXERWSA-N	411.414	-0.213	30	20	HBED	
CNC(=O)CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1n[nH]c2ccc(C#N)cc12	1799883110	MSPBTKQGNZPEGL-IVWMJMPLSA-N	410.434	-0.226	30	20	HBED	
CN(CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc(C#N)cc1)C2)C(=O)C(=O)O	1800261299	LJRXTYPOJBMSGQ-SCAQPMJSSA-N	414.418	-0.696	30	20	HBED	
COC(=O)[C@@H]1CCC[C@@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)C1	1800967774	QWUJIJMILUIIQB-ZURLZEQWSA-N	406.435	-0.357	30	20	HBED	
N#Cc1ccccc1OCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1=NNC(=O)C1)C2	1801995863	VPKQECUXJRCTDT-HBCWATKFSA-N	411.418	-0.597	30	20	HBED	
N#CCCC(=O)N1CC[C@@H](CNC(=O)c2cc(=O)n3[nH]nnc3n2)[C@@H]1c1cccnc1	1807948701	UIXCESAZJBMTPQ-GUYCJALGSA-N	421.421	-0.169	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCCC[C@H]1C1CCN(C(=O)C#CC(=O)O)CC1	1829118841	RUCKOGGYAOVELK-SJORKVTESA-N	407.467	-0.155	30	20	HBED	
COC(=O)CSCC(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1831443256	UHXYGEMEOGQHBI-SFHVURJKSA-N	411.480	-0.347	30	20	HBED	
N#CCC(=O)NC1CCN(C2CCN(C(=O)c3cc(=O)n4[nH]cnc4n3)CC2)CC1	1834398090	APJBZGRIFYQBEW-UHFFFAOYSA-N	412.454	-0.484	30	20	HBED	
Cc1cc(NC(=O)CC(=O)N2CCOC[C@]3(CN(C(=O)CC#N)CCO3)C2)no1	1834761159	XGHVXANPBUFUAG-SFHVURJKSA-N	405.411	-0.318	30	20	HBED	
Cc1nnc(CC(=O)NC2CCN(C3CCN(C(=O)C#CC(=O)O)CC3)CC2)o1	1834835701	YJJMYZUIUNMSPP-UHFFFAOYSA-N	403.439	-0.420	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)Cn4ccncc4=O)C3)C2)CC1	1835346633	LVMJTZIWCVZSRO-IBGZPJMESA-N	401.423	-0.997	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCOC[C@]2(CN(C(=O)CN)CCO2)C1	1835555804	JHJLDHROSKRVIR-YWZLYKJASA-N	424.498	-0.682	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCNC3=N)CCO2)C1	1835640330	PUPAZUKKUDJLMA-QGZVFWFLSA-N	415.441	-0.506	30	20	HBED	
CC(C)[C@@H](O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835674716	FKSFXQHXJZOLEF-OXQOHEQNSA-N	410.515	-0.258	30	20	HBED	
C[C@@H](S)C(=O)N1CCC(N2CCC(NC(=O)[C@@H](O)N3CCOCC3)CC2)CC1	1835765673	YNKFRQIUKCASNF-AUUYWEPGSA-N	414.572	-0.473	30	20	HBED	
Cc1c(C(=O)N2CCO[C@]3(COCCN(C(=O)CC#N)C3)C2)cn2[nH]cnc(=O)c12	1838469600	PISCBVFGHTZFJO-IBGZPJMESA-N	414.422	-0.685	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1839879162	QBJSEFUWKXKSSO-WXGGMYKSSA-N	423.514	-0.561	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3Cc4ccccc4O3)C2)C1	1840042795	OOSKMLFHWRWZNC-UTKZUKDTSA-N	414.414	-0.466	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3c[nH]c4ncccc34)C2)C1	1840042877	SROLOUMPWBVIPA-FQEVSTJZSA-N	412.402	-0.279	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCn3cncn3)CCO2)C1	1840357104	OBBCFGCWEYXYEY-LPHOPBHVSA-N	407.471	-0.284	30	20	HBED	
CC(C)(C)OC(=O)N[C@]1(C(=O)N2CC3(CCCN3C(=O)C#CC(=O)O)C2)CCOC1	1846196353	OCJTUIXIGDCXOU-HXUWFJFHSA-N	421.450	-0.038	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)NCCCN1CCC[C@H]1C(N)=O	464951844	SOLMKMMIBDYQFZ-HOCLYGCPSA-N	400.487	-0.092	30	20	HBED	
N#CC(C(=O)[C@@H]1CCOC1)=c1sc(=Cc2ccc(F)c(F)c2)c(=O)n1CC(N)=O	548617787	MLEFXQAJQDQTKR-LLVKDONJSA-N	419.409	-0.218	30	20	HBED	
C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CC)C(=O)[C@H]1C	554924324	JVHGJRLNNVUYCK-KGLIPLIRSA-N	412.516	-0.146	30	20	HBED	
CC(C)[C@H](CNC(=O)C(=O)N(C)CCCc1[nH]nc(N)c1C#N)N1CCN(C)CC1	559611870	DUMQBQQEVYFPGF-KRWDZBQOSA-N	418.546	-0.357	30	20	HBED	
C=CCOC[C@@H]1NC(=O)N(C2CCN(S(=O)(=O)N3CCOCC3)CC2)C1=O	576967685	YULVOJJQHNOQMJ-AWEZNQCLSA-N	402.473	-0.849	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)N[C@@H]2CCN(c3ccccc3C(N)=O)C2)C1=O	672456362	PCRNGIFAGRHZCG-RHSMWYFYSA-N	413.478	-0.274	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)n2nnnc2C)CC1	728531223	DLAJFYJCCZOEHZ-GOSISDBHSA-N	413.457	-0.202	30	20	HBED	
COC(=O)CN(CC(=O)OC)C(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21	742624849	GFOKYGMKAOPQGJ-LLVKDONJSA-N	411.436	-0.322	30	20	HBED	
CCS(=O)(=O)NCCCNC(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21	747900739	GVHRLDZQSMVNOK-UHFFFAOYSA-N	416.525	-0.049	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2cc(C#N)cs2)c(=O)n1CCOC	748644062	DRGBPBOAEQOMFK-UHFFFAOYSA-N	418.500	-0.245	30	20	HBED	
Cn1cnc(S(=O)(=O)NCC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C#N)c1	756106985	NURMSIMSFZZJTH-GFCCVEGCSA-N	412.472	-0.330	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC(N(C)S(C)(=O)=O)CC1)c1cc[nH]n1	772145686	JVYYQZSBDSARRX-UHFFFAOYSA-N	415.472	-0.424	30	20	HBED	
CCOC(=O)CON=C(C(=O)NC[C@H]1CCN(S(C)(=O)=O)C1)c1cc[nH]n1	772436004	WSDCUNNWODMZGN-LLVKDONJSA-N	401.445	-0.909	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N(CC(F)F)C2CCS(=O)(=O)CC2)C1=O	1116818588	DXLOUBFYDPGCKH-UHFFFAOYSA-N	407.395	-0.366	30	20	HBED	
CN(C)S(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1503409867	VDJZYAPZRSMJRF-ZBFHGGJFSA-N	423.543	-0.150	30	20	HBED	
CC(=O)NCC(=O)N1CCCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	1642410140	UNEPZWRIPOOJSE-UHFFFAOYSA-N	421.479	-0.966	30	20	HBED	
CNC(=O)[C@H]1CN(c2nnc(-c3cccc(C#N)c3)n2Cc2cnnn2C)CCO1	1729682395	QGOQDOBSABBCHA-MRXNPFEDSA-N	407.438	-0.055	30	20	HBED	
Cc1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1CCNS(=O)(=O)Cc1ccon1	1742835877	RVGJSVJIZHJZTQ-INIZCTEOSA-N	420.499	-0.129	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CNC(=O)c1ccco1)C2	1782010271	GYKCPTBHMGEUPG-FOIQADDNSA-N	417.418	-0.389	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)[C@H]3CC(c4ccccc4)=NN3)C2)C1	1782608678	XPAYFZIFLWNJAX-UTKZUKDTSA-N	410.430	-0.330	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C#N)c[nH]1)C2	1793370283	HJPRFQMATHKGRD-OEYIWLLWSA-N	408.480	-0.230	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1797942356	YPXMWIVHUFZJFI-KXIKMQCSSA-N	422.482	-0.204	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1c[nH]c(=O)cn1	1798634065	VOOWLZADGDBOOD-YWVIFJGQSA-N	402.455	-0.745	30	20	HBED	
O=C1C[C@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/N2CCCCC2)C3)CCN1	1801067084	LMGGPBIVFHEBQP-DLKIBQJHSA-N	405.499	-0.426	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)CN2CCOCC2)[C@H]1c1cccnc1	1806913775	YGFVVLNIZOUFOT-OXQOHEQNSA-N	400.435	-0.492	30	20	HBED	
C[C@H](Cn1cccn1)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1833203357	OYOBYVQFQORXQI-BEFAXECRSA-N	404.423	-0.936	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)Cn3ccnn3)CC2)CC1	1833464362	FGHUKFQZZXCTOC-INIZCTEOSA-N	402.499	-0.112	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC1CCN(C2CCN(C(=O)[C@@H]3C[C@H](O)CN3)CC2)CC1	1835717032	IAJBLBJMXVZLON-GBESFXJTSA-N	422.570	-0.146	30	20	HBED	
COC(=O)NCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)ON=C(C)C)CCO2	1839228937	TYJBWWUMJSDUDN-RDTXWAMCSA-N	414.459	-0.400	30	20	HBED	
C[C@@H]1CCc2c(C(=O)N3CCOC[C@@]4(CN(C(=O)C#CC(=O)O)CCO4)C3)n[nH]c21	1840042636	FZFFRWLIHXDIAS-ZUOKHONESA-N	416.434	-0.383	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)COc3ccc(O)nn3)C2)C1	1840164097	XXXLDZQZLRIRRJ-SJCJKPOMSA-N	412.468	-0.664	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CCNC(=O)C3)CCO2)C1	1840227595	WCPUWDZHRXHOKK-QINHECLXSA-N	407.467	-0.993	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)[C@@H](C)[C@@H]2SC(=N)NC2=O)C1	1843401998	LTOLPPOEEYMUNE-HDZKGBJQSA-N	419.507	-0.149	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CC2(CCCN2C(=O)C#CC2(O)CCCCC2)C1	1844282873	PLBUKHBJDINILM-INIZCTEOSA-N	407.467	-0.047	30	20	HBED	
CC(C)(C)OC(=O)NCCOCC(=O)N1CCCC12CN(C(=O)C#CC(=O)O)C2	1845155003	TZUYCXCPEYVSDD-UHFFFAOYSA-N	409.439	-0.181	30	20	HBED	
COCCNS(=O)(=O)c1cccc(C/N=C(/N)NCCCN2CCOCC2)c1	304761739	UUGBGMWUVFUEFI-UHFFFAOYSA-N	413.544	-0.262	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N[C@@H]1CC(=O)N(C(C)C)C1=O	460716133	HEHSDVZNCNDBNZ-CYBMUJFWSA-N	409.406	0.038	30	20	HBED	
N#Cc1cccc(CN2C(=O)CC[C@H]2C(=O)Nc2cnn(CC(=O)NCCO)c2)c1	476161226	RPZGYGMDBMKRKY-KRWDZBQOSA-N	410.434	-0.007	30	20	HBED	
N#CC(C(=O)N1CCS(=O)(=O)CC1)=c1sc(=Cc2ccco2)c(=O)n1C1CC1	488150631	WJUYJADPHNYNPB-UHFFFAOYSA-N	419.484	-0.402	30	20	HBED	
C=CC[C@@H](CO)NC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCN(C)CC2)c1	517626945	OJIBEKBSUDSYDI-HNNXBMFYSA-N	410.496	-0.386	30	20	HBED	
C=CCN(CCC#N)C(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	556300375	QVSLRCZTGLIACO-UHFFFAOYSA-N	419.463	-0.326	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(NC(C)=O)cc2)CC1	559567824	RUZAYYOVDRGSFM-UHFFFAOYSA-N	401.467	-0.292	30	20	HBED	
CN(CCC#N)S(=O)(=O)NCCC1CCN(S(=O)(=O)N(C)CCC#N)CC1	581536484	WOHSIVGSBBEMCS-UHFFFAOYSA-N	420.561	-0.141	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCO[C@@H](C#N)C2)CC1	609281882	JOPFCFYJQAMCPL-INIZCTEOSA-N	403.464	-0.384	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(CC(=O)N(C)C)CC1	610797244	DGSRFUMMWKQGPZ-AWEZNQCLSA-N	407.496	-0.543	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)NC[C@@H]2Cc3ccccc3O2)C1=O	726043494	VLGPHYBLMSUHPD-ZDUSSCGKSA-N	401.375	-0.374	30	20	HBED	
CCOC(=O)N1CCN(S(=O)(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)CC1	757374652	OKALXHXPSDUCPY-AWEZNQCLSA-N	423.499	-0.122	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CC(n2cc(C(=O)OC)nn2)C1)c1cc[nH]n1	772538955	UHQGPPBDKZPXGO-UHFFFAOYSA-N	405.371	-0.845	30	20	HBED	
C=CCS(=O)(=O)NC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1	772714896	WLZWAXAQNICQPJ-UHFFFAOYSA-N	415.493	-0.215	30	20	HBED	
CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)C(C)(C)C#N	912685642	SJYFDMYJFGALIM-UHFFFAOYSA-N	422.463	-0.276	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCC[C@H](NC(C)=O)C2)cc1	919048818	SMHALBMGJRAJGC-INIZCTEOSA-N	421.475	-0.118	30	20	HBED	
Cc1cc(C)n(Cc2nnc(N3CCO[C@@H](C#N)C3)n2C[C@]2(O)CCN(C)C2)n1	1290648254	ROYBXDNYXFUJGD-LPHOPBHVSA-N	400.487	-0.065	30	20	HBED	
CS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1505146966	XBTAQRPUYUEOSM-CQSZACIVSA-N	402.484	-0.044	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)CNC(=S)NCC)CCO2)C1	1778972766	DNDGOSBRPWNUEM-KUHUBIRLSA-N	412.556	-0.127	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@@]2(CN(C(=O)[C@H](O)N3CCOCC3)CCO2)C1	1781397003	SWWKOYUWJYXWOH-AYBZRNKSSA-N	412.487	-0.732	30	20	HBED	
CN1CCCn2nc(C(=O)N3CC[C@@]4(CN(C(=O)C#CC(=O)O)CCO4)C3)cc2C1	1782565036	RRORFJDTUJNZQA-HXUWFJFHSA-N	415.450	-0.750	30	20	HBED	
N#Cc1cccc(CCC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CNC(=N)N)[C@H]3C2)c1	1786804418	USTAYZLZVAHEMB-BZSNNMDCSA-N	412.494	-0.046	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C3(C#N)CC3)C[C@@H]21	1788639370	AQOYGKUPFOUAIK-LUKYLMHMSA-N	421.450	-0.235	30	20	HBED	
C[C@H](NC=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC3(O)CCCCC3)C[C@@H]21	1789877381	QILNWWNSAXEFCW-XSLAGTTESA-N	405.495	-0.201	30	20	HBED	
C=CCC(CC=C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](O)N1CCOCC1)C2	1792923098	SQXFDHQNKJIDLK-DMUMMCEESA-N	407.511	-0.005	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](CCO)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CC#N	1795077715	XXXLVUAXNBSTKK-HLPPOEQASA-N	410.471	-0.235	30	20	HBED	
CC(C)Cc1cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)n(C)n1	1796018084	KJKBKWBLLIRBSM-HBCWATKFSA-N	402.451	-0.090	30	20	HBED	
COc1ccc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@@H](C)NC=O)C3)c(C#N)c1	1799238544	JHZJQTURRHZYHV-PJKMLTEKSA-N	414.462	-0.167	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=C/OCC)C2)C1	1829773176	CQLFLZWKUHBKNE-ZWDKXPLBSA-N	407.467	-0.149	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(C3CC3)on1)CCO2	1830201367	YUQWVVKFIKRJGX-IBGZPJMESA-N	403.391	-0.290	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ncn(C(C)C)n3)C2)C1	1831393319	XAWKNCDOJWGTRN-OXQOHEQNSA-N	419.482	-0.033	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc[n+]([O-])cc3)C2)C1	1837398540	DCLARORMJOXWNI-UTKZUKDTSA-N	419.478	-0.037	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ncon3)C2)C1	1839175133	QOHMNYCNPXNSPQ-SFHVURJKSA-N	408.411	-0.351	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC2(CCCN2C(=O)c2cc(=O)n3[nH]cnc3n2)C1	1843009292	FTLQLNHPJDGLGX-UHFFFAOYSA-N	414.422	-0.256	30	20	HBED	
N#Cc1c(Cl)cccc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	444025092	SBBXNNQSNAMTMB-ZIAGYGMSSA-N	419.912	-0.012	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2cc(F)c(F)c(F)c2)c(=O)n1CC(N)=O	524412193	QMIVUFHUIXRWLM-UHFFFAOYSA-N	424.404	-0.160	30	20	HBED	
COCCN(C(=O)CN1CCN(c2cnccc2C#N)CC1)[C@@H]1CCS(=O)(=O)C1	564275230	QAUFXSNECUYYFU-QGZVFWFLSA-N	421.523	-0.263	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)NC[C@@H]2CCC[C@@]23NC(=O)NC3=O)cc1	589438313	FPYSKGYYTTXLKF-YVEFUNNKSA-N	405.436	-0.669	30	20	HBED	
CS(=O)(=O)NC1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	589841391	WSZBDJBLLMYXBT-UHFFFAOYSA-N	400.482	-0.623	30	20	HBED	
O=C(NCCN/C(O)=C1\N=CC=CC1=O)NC[C@H](O)COc1ccc2c(c1)OCO2	732468263	JHIGOXREBVBOES-HNAMICAMSA-N	418.406	-0.019	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccc(COC)o2)c1=O	758077018	LOTVXZMICZAZMF-UHFFFAOYSA-N	413.455	-0.356	30	20	HBED	
C=Cn1cc(C=c2sc(=C(C#N)C(=O)NC)n(-c3ccc(C(N)=O)cc3)c2=O)cn1	772302205	PXRWMUJUVYKODN-UHFFFAOYSA-N	420.454	-0.456	30	20	HBED	
C#CCOCCNC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCN(C)CC2)c1	785158184	CHCJMUSGMDUJTK-UHFFFAOYSA-N	408.480	-0.673	30	20	HBED	
C#CCC[C@@H](O)CNC(=O)C(=O)Nc1cc(C(=O)N2CCN(C)CC2)ccc1OC	799284991	SSNZMDHFNGPMGD-MRXNPFEDSA-N	416.478	-0.088	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)N2CCN(c3ccc(C#N)nc3)CC2)n(C)c1=O	801286831	TXTWEEMFRGJKPI-UHFFFAOYSA-N	422.449	-0.561	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)NCC(=O)N2CCCC2)cc1	858005241	FYHLVOWJDHROOL-UHFFFAOYSA-N	407.448	-0.507	30	20	HBED	
CS(=O)(=O)NCCn1c(-c2ccc(C#N)cc2)nnc1N1CCS(=O)(=O)CC1	1316360468	WTKOSUXLYHSHKH-UHFFFAOYSA-N	424.508	-0.399	30	20	HBED	
Cc1cc(C#N)cnc1C(=O)OCC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	1343910004	GOMUJIBFNBJZDU-HNNXBMFYSA-N	406.464	-0.250	30	20	HBED	
CN(C)S(=O)(=O)c1ccc(C(=O)[C@H](C#N)C(=O)N2CCS(=O)(=O)CC2)cc1	1346025707	BBLQSCBACOTAOJ-AWEZNQCLSA-N	413.477	-0.484	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1C[C@H]1COCCO1	1541946282	SDRCHAMLFWSVSV-AVGNSLFASA-N	400.461	-0.968	30	20	HBED	
CNC(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1769334536	YDGAFCFFMNEMPQ-UKRRQHHQSA-N	421.527	-0.507	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1ccc3nc(CO)[nH]c3c1)CCO2	1783561693	GNBCOKUEJPVGLY-FQEVSTJZSA-N	412.402	-0.413	30	20	HBED	
C[C@@H](C(=O)N1CC[C@@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1)n1cnnn1	1784597883	FRGJXTSGMVWMNH-LPMWRXPISA-N	401.427	-0.224	30	20	HBED	
C[C@@H](C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C/N=C/c3ccco3)C[C@@H]21)n1cnnn1	1791687506	TVBVFHMORIEOGG-OFLYOZOCSA-N	415.454	-0.074	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CS(=O)(=O)CC	1793317958	CDFHMRYEHMRUFK-FQLMCAECSA-N	402.513	-0.416	30	20	HBED	
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@H]1CCCCO1)n1cncn1	1797818554	RTGVPCGHWROPNW-ATFYJCRSSA-N	420.470	-0.042	30	20	HBED	
COc1ccnc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)c1OC	1798768913	BECODZOMAXZLIW-DRXBFXEBSA-N	403.391	-0.610	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)Nc1cc([C@H]2CCCCN2C(=O)[C@@H]2C[C@H](O)CN2)[nH]n1	1814438807	VZMNVSWRJITGMI-PIDKUATMSA-N	416.482	-0.017	30	20	HBED	
C#CCO[C@@H](C)C(=O)Nc1cc([C@@H]2CCCCN2C(=O)CN2CC(=O)NC2=O)[nH]n1	1815195154	QMJSMEIYNOPRFX-JSGCOSHPSA-N	416.438	-0.008	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CNC(=O)N(C)C)CCO2	1830049104	ZEZSCYBKPXSUTM-FQEVSTJZSA-N	408.499	-0.092	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC1CCN(C2CCN(C(=O)C(=O)N(C)C)CC2)CC1	1833075938	ICAHYTLHTIXIBM-WAYWQWQTSA-N	419.526	-0.495	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C(=C)CC(=O)OCC)CCO2)C1	1839173350	LHZSMEPHJKYHRV-UTKZUKDTSA-N	422.478	-0.010	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCC(=O)N3)C2)C1	1839223795	IMNFOTKWQWNXAU-KHYOSLBOSA-N	410.471	-0.478	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@]2(C1)CN(C(=O)CCc1ccc(O)nn1)CCO2	1839649562	XNAYMDLHQJIPLE-NRFANRHFSA-N	414.462	-0.015	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840814540	OZUXATBBGCDFSC-MGPUTAFESA-N	404.467	-0.173	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c(Cl)c1	444036630	LTOMKOFOINQUNV-KBPBESRZSA-N	419.912	-0.012	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)Nc1ccc(OCC(N)=O)cc1	465422494	JZNAIGSJQHAYDI-CYBMUJFWSA-N	423.433	-0.112	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(S(=O)(=O)c1ccc(C#N)c(F)c1)C2	489803995	ASYXUBPDUVLERZ-UHFFFAOYSA-N	408.415	-0.652	30	20	HBED	
CCN1CCN(C(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)[C@H](C)C1=O	564071541	ZHXRHHFCJRWELE-PBHICJAKSA-N	411.462	-0.145	30	20	HBED	
COC(=O)c1cn(C2CCN(C(=O)C(=O)Nc3nn(C(C)C)cc3C#N)CC2)nn1	581399265	FQKHYYOIIVIEHX-UHFFFAOYSA-N	414.426	0.516	30	20	HBED	
COCc1nc2n(n1)C[C@@H](NC(=O)C(=O)N1CCN(c3cc(C#N)ccn3)CC1)CC2	581671817	KDUSZIHBBTXGKT-HNNXBMFYSA-N	424.465	-0.529	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)/C(=C\c2cccc(OC)c2)n2nnnc2C)CC1	728534101	XHOHZARRTMTKAK-XMHGGMMESA-N	423.477	-0.118	30	20	HBED	
N#C[C@H](C(=O)[C@H]1CCCN(C(=O)N2CCCC2)C1)C(=O)N1CCS(=O)(=O)CC1	732908807	RXBGLYNKOUCIEI-LSDHHAIUSA-N	410.496	-0.120	30	20	HBED	
O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)NC[C@@H]1CCC[C@@]12NC(=O)NC2=O	744627803	ZRCLYKLDAVGVPA-BBATYDOGSA-N	419.463	-0.390	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@](C)(O)CN2Cc3ccccc3C2=O)CC1	756825073	QNSHBUQCJJJIRA-JOCHJYFZSA-N	412.490	-0.323	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)OC(=O)CCN1CCN(C(=O)[C@H]2CCCO2)CC1	787001698	YVTZRYDTWYDMEG-LSDHHAIUSA-N	410.471	-0.357	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)N1CCN(S(=O)(=O)CCOC(C)C)CC1)[C@@H]1CCCO1	809308237	GVOZSACBBGAUHY-CVEARBPZSA-N	415.512	-0.818	30	20	HBED	
COc1ccc(C(=O)N[C@@H]2CCCN(O)C2=O)cc1S(=O)(=O)N1CCOCC1	816754506	GHGFGFUGNOLHGO-CYBMUJFWSA-N	413.452	-0.174	30	20	HBED	
C[C@@H](OC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)C(=O)NC1(C#N)CCCCC1	825375810	TTYWYLDXLUSPPA-GFCCVEGCSA-N	416.438	-0.292	30	20	HBED	
C[C@@H](OC(=O)CNS(=O)(=O)c1ccccc1C#N)C(=O)N1CCC(C(N)=O)CC1	913173729	NMLIQVALTZVSNV-GFCCVEGCSA-N	422.463	-0.508	30	20	HBED	
C=CCNC(=O)[C@H](C)NCc1cn(C2CN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C2)nn1	1105288694	SOOGGXPZAKQTCZ-LTUQZUHASA-N	400.483	-0.135	30	20	HBED	
N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2ccncc2)c(=O)n1Cc1ccon1	1253087072	UUEWMKHWQWDVAY-UHFFFAOYSA-N	423.454	-0.297	30	20	HBED	
O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)NC[C@@H](O)CN1CCCC1=O	1334124977	JCJDBNHXIYZCSP-CYBMUJFWSA-N	408.480	-0.395	30	20	HBED	
COCCN(CCC#N)c1nnc([C@@H]2CCC(=O)N2)n1CCC(=O)N1CCOCC1	1619912052	PQXYSQDCVUGFOB-HNNXBMFYSA-N	419.486	-0.155	30	20	HBED	
CC(=O)N1CCN(CCn2c([C@@H]3CCC(=O)N3)nnc2N2CC[C@@](F)(C#N)C2)CC1	1749883490	XLCQPVWUMIVENP-HNAYVOBHSA-N	418.477	-0.165	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CC[C@]2(C1)CN(C(=O)Cn1cncn1)CCO2	1779064687	LZPYMOWIOAKFEL-FQEVSTJZSA-N	401.467	-0.193	30	20	HBED	
Cn1ncnc1C(=O)N1CCO[C@]2(CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1779101690	TXRJNUNDXHKBTL-PVQJYNNTSA-N	406.443	-0.212	30	20	HBED	
Cc1cc(C(=O)NCC(=O)N2CC[C@@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)no1	1779122961	IEZZMIRCEPUBDX-LJQANCHMSA-N	401.423	-0.154	30	20	HBED	
COc1ccnc(C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)c1OC	1783565986	UBTNNUYQKRUJDS-LJQANCHMSA-N	403.391	-0.370	30	20	HBED	
COc1ccc([C@H](O)C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)cc1	1791072760	AKXWTTVAGWCWNM-VERUCKTNSA-N	416.430	-0.204	30	20	HBED	
C[C@H](Nc1ccccn1)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1	1791077228	RNXFZGQJKOUKRJ-VGWMRTNUSA-N	400.435	-0.050	30	20	HBED	
O=C(C#Cc1ccccc1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](O)N1CCOCC1)C2	1795276379	XZSMBTJJHOYVDX-YHELAOLJSA-N	413.474	-0.722	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnn2ncccc12	1796273296	XZISOJSJVUPEGI-XTLOUAGDSA-N	424.461	-0.209	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1797698824	WJITUOTYHFJHSK-TXDLEPFGSA-N	422.530	-0.245	30	20	HBED	
CN(C)C(=O)NCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1(O)CCCCC1	1797780745	FSZYLCQPBSLNQE-HGKCTWBKSA-N	420.510	-0.454	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3n[nH]cc3[N+](=O)[O-])C2)C1	1830057359	CSLBMLBGIJZGPR-KRWDZBQOSA-N	406.399	-0.062	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CS(=O)(=O)CC)CCO2)C1	1831332956	RABUCPUGZLFQDV-CRAIPNDOSA-N	418.512	-0.531	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc[n+]([O-])c3)C2)C1	1831387130	LOXDQXIIHJPPSW-UZLBHIALSA-N	403.435	-0.572	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)CSC(=N)N)C2)C1	1832452311	WTTVBCFYCKXVNC-MRXNPFEDSA-N	402.542	-0.011	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCN1CCN(C)CC1)CCO2	1835404811	OGXXATYBKDNZJI-JOCHJYFZSA-N	420.554	-0.116	30	20	HBED	
CN(C)C(=O)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1835431675	SJPLAJKERYEAMV-NRFANRHFSA-N	421.494	-0.770	30	20	HBED	
CN[C@H](CC(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1)C(=O)O	1835765840	FJLAZGDGMVDVDD-AUUYWEPGSA-N	408.455	-0.801	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3nnc(C)s3)CCO2)C1	1836076923	RUXAKCXGXJGNIC-AUUYWEPGSA-N	422.507	-0.116	30	20	HBED	
COC(OC)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1	1837486325	AZNSIDRGUPZDIY-OAQYLSRUSA-N	424.494	-0.240	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@H]4CNC(=O)C4)C3)C2)c1	1838740442	LFJASESDPXKEIN-KUHUBIRLSA-N	401.423	-0.908	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCOC3)C2)C1	1839176099	WBVHFYUSLURZHE-OXJNMPFZSA-N	410.467	-0.011	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)ON=C(C)C)CCO2	1839227982	PLKNSKZGQMKAEF-SPYBWZPUSA-N	412.487	-0.232	30	20	HBED	
COCCn1c(N)c(C(=O)CN2CC[C@H](Oc3ccc(C#N)cn3)C2)c(O)nc1=O	428789252	YGMPVDIOOBGKKC-ZDUSSCGKSA-N	414.422	-0.220	30	20	HBED	
C=CCN1C(=O)C(=O)N(Cc2nc(CCN3C(=O)NC4(CCCC4)C3=O)no2)C1=O	445449240	WBLUUWLZCGPYIF-UHFFFAOYSA-N	416.394	-0.047	30	20	HBED	
COC(=O)CN(CC#N)CC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1	471155391	ASWPEMZRPVOSHM-UHFFFAOYSA-N	424.479	-0.473	30	20	HBED	
CN(CC(=O)N1CCC[C@@H]1CS(N)(=O)=O)S(=O)(=O)c1ccc(C#N)cc1	511102854	ZICCNZFIAFRLQY-CYBMUJFWSA-N	400.482	-0.542	30	20	HBED	
N#CCCNS(=O)(=O)c1ccc(C(=O)NCC(=O)NCCN2CCOCC2)cc1	518640719	XXLNWTFDZVNXIG-UHFFFAOYSA-N	423.495	-0.943	30	20	HBED	
CN(C)S(=O)(=O)CCNC(=O)C(=O)Nc1ccn(-c2cccc(F)c2C#N)n1	519737204	XLAXDNVSSHRMPI-UHFFFAOYSA-N	408.415	-0.171	30	20	HBED	
CN(CC(=O)N1CC[C@@H](NS(C)(=O)=O)C1)S(=O)(=O)c1ccc(C#N)cc1	523961958	PAZSDWMNMAEDMW-CYBMUJFWSA-N	400.482	-0.671	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)CCN1C(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	537151358	DYTGNYBPOICJFT-VDERGJSUSA-N	400.439	-0.193	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCC(C)(C)N3CCOCC3)CC2)c1C#N	559378406	KESPUJLRZRZECC-UHFFFAOYSA-N	417.514	-0.524	30	20	HBED	
C[C@H](NC(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O)[C@@H]1CN(C)CCO1	588869888	UNNRWTAEVLGCSU-QGTPRVQTSA-N	413.478	-0.389	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC(C(=O)NCC(F)(F)F)CC2)C1=O	623219099	XVWMPQIDVDJSEZ-UHFFFAOYSA-N	404.345	-0.120	30	20	HBED	
CCOC(=O)Cn1cccc(NC(=O)C(=O)NCCNc2ncccc2C#N)c1=O	754489412	PMVGSNSDXJJJHJ-UHFFFAOYSA-N	412.406	-0.155	30	20	HBED	
COc1ccc(C=c2sc(=C(C#N)C#N)n(CCNS(C)(=O)=O)c2=O)s1	763316873	OXHUZRDTBQNPTI-UHFFFAOYSA-N	410.502	-0.444	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2ccc(N3CCOCC3)cc2)c(=O)n(C)c1=O	771888495	CTEWBPBUYADKHP-UHFFFAOYSA-N	407.452	-0.767	30	20	HBED	
C[C@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)OCC(=O)N[C@](C)(C#N)C1CC1	789119039	QTIREINKXYNLKE-MSOLQXFVSA-N	406.439	-0.046	30	20	HBED	
C=C[C@@H](O)C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	814546913	NRWSPJWGLDLRPM-CQSZACIVSA-N	413.408	-0.482	30	20	HBED	
CCN1CCN(C(=O)[C@H](C)OC(=O)CNS(=O)(=O)c2ccccc2C#N)CC1	916605203	ZUGWZNNCHIRWDJ-AWEZNQCLSA-N	408.480	-0.068	30	20	HBED	
N#CCNC(=O)CN[C@@H]1CN(C(=O)[C@@H]2OC[C@@H]3COCC[C@@H]32)C[C@H]1C(F)(F)F	1112135877	VOBZFKKCYPQJAL-RLPMIEJPSA-N	404.389	-0.343	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N(C)N1CCS(=O)(=O)CC1	1177903406	JJSBUUZKSYZXDK-LBPRGKRZSA-N	400.482	-0.671	30	20	HBED	
C[C@H](C(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1)n1cnnn1	1779104936	HHLGUPBZADPJBZ-HEXRSQLISA-N	421.458	-0.407	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCO[C@@]2(CCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1780335618	ZXEBQPPJGPLBQN-VQIMIIECSA-N	403.439	-0.519	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@H](C)NC(=O)c1cnccn1)CCO2	1783892186	AHGNVFIMHBNLQN-LXIYXOSZSA-N	407.496	-0.257	30	20	HBED	
CC(C)(C)OC(=O)NC[C@H](O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CC#N)C[C@@H]21	1783992605	XJKHPVRUFVNSAC-AJNGGQMLSA-N	410.471	-0.235	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CC(=O)NC3=O)[C@H]2C1	1785032163	QQOSLVAQRZSEQM-AVGNSLFASA-N	414.409	-0.271	30	20	HBED	
C=C(C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](O)N3CCOCC3)[C@H]2C1)C(F)(F)F	1788655453	MFDJXTIPZZXSIR-WSMBLCCSSA-N	421.416	-0.265	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1ccc(C#N)cc1)n1cnnn1	1792562028	ILLFACSLQBAMFP-UEILYKACSA-N	409.450	-0.062	30	20	HBED	
C=CCC(CC=C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](O)N1CCOCC1	1797800746	JZESIDFJTMDVQI-NYUBLWNDSA-N	407.511	-0.005	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)CCNC(=S)NC)C3)C2)C1	1829668863	HMQVTBITYFOTDY-IBGZPJMESA-N	410.540	-0.107	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)n[nH]3)C2)C1	1829765314	UOXQZKUXKCKSLL-LLHWWHOWSA-N	419.438	-0.956	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)CCNC(C)C)C2)C1	1829765416	WETWJBCYSYCRDE-QEVIJRNUSA-N	422.526	-0.311	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1829773182	CTLUWKUPAHWGQG-OLEQZPESSA-N	416.478	-0.005	30	20	HBED	
COc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cn1	1831955400	LNXDJKWNLLGWMZ-LJQANCHMSA-N	403.391	-0.752	30	20	HBED	
N#CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CNC(=O)c1cccnc1)CCO2	1832726270	NENMAIGCZZURDV-IBGZPJMESA-N	401.423	-0.819	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3ncccn3)CCO2)C1	1833162331	VKCBNQSLYAEGIN-OXJNMPFZSA-N	402.451	-0.486	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CCN3CCOCC3)CCO2)C1	1835449504	HUYSKDXAEUBYQL-QAPCUYQASA-N	401.529	-0.517	30	20	HBED	
C=C(C(=O)N1CCOC[C@@]2(CN(C(=O)C[C@H](NC)C(=O)O)CCO2)C1)C(F)(F)F	1835763122	GKODOUTVTOTRII-BLLLJJGKSA-N	423.388	-0.376	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3C[C@H](O)CN3)C2)C1	1837309248	DLCJWIADINGWTH-NYUBLWNDSA-N	407.511	-0.066	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(O)nn3)C2)C1	1837394650	GIFXLMNAKQKARK-QRWLVFNGSA-N	420.466	-0.175	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@]2(COCCN(C(=O)[C@@H]3C=CCN3)C2)C1	1837562121	DAUCRIITFQRBGV-UMQMUVBQSA-N	402.451	-0.317	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cccc3ccnn13)CCO2	1839499683	SMQLOKMISCLKAD-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc4nccnc4c3)C2)C1	1840042627	FTODWHQRYXZDRI-NRFANRHFSA-N	424.413	-0.212	30	20	HBED	
C[C@H](C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1)n1cnnn1	1840477684	CRDLKLCGPIJNPY-FZKQIMNGSA-N	414.426	-0.796	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC4(CCCN4C(=O)CN4C(=O)CNC4=O)C3)c2c1	1841848585	ZPLADCUBZUJPJA-UHFFFAOYSA-N	421.417	-0.197	30	20	HBED	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c1	31807046	SROIXGDMNBDKHB-UHFFFAOYSA-N	401.379	-0.522	30	20	HBED	
Cc1nn(C)c(N2CCN(CC(=O)c3c(O)nc(=O)n(C4CC4)c3N)CC2)c1C#N	472157042	LUHOKNKIXCSYES-UHFFFAOYSA-N	412.454	-0.216	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cc(F)cc(F)c2)c(=O)n1CC(N)=O	535140826	KRWQCRULDXDDLX-UHFFFAOYSA-N	404.398	-0.521	30	20	HBED	
COCCCN(CCO)C(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	564071067	MGPRCPBSNBMYSZ-QGZVFWFLSA-N	402.451	-0.367	30	20	HBED	
C[C@H](NC(=O)C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1)[C@@H]1CN(C)CCO1	589138888	JJCSMIBCOBHOCK-BBRMVZONSA-N	416.482	-0.092	30	20	HBED	
C=CCNC(=O)c1ccc(NC(=O)C(=O)NCC(=O)N2CCC[C@@H]2C(=O)NC)cc1	606124614	HQZDTNYZVDQLMB-OAHLLOKOSA-N	415.450	-0.606	30	20	HBED	
CC(C)(C)n1cc(C#N)c(NC(=O)C(=O)NCCS(=O)(=O)N2CCOCC2)n1	774198568	VVFIKXGVRLYQJV-UHFFFAOYSA-N	412.472	-0.774	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CC(n2cc([C@@H](C)O)nn2)C1	779558700	LKFCWDBDUOOXMY-VXGBXAGGSA-N	404.452	-0.047	30	20	HBED	
C[C@H](C#N)Oc1ccccc1NC(=O)C(=O)N1CCN(C(=O)Cn2cnnn2)CC1	780063530	WWAYCHDLEUNEFG-CYBMUJFWSA-N	412.410	-0.727	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)OCC(=O)N(CCC#N)CCC#N)n(C)c1=O	792637536	GWLLSIOVCVWLSA-UHFFFAOYSA-N	415.410	-0.977	30	20	HBED	
Cn1[nH]c(Br)c2c(=NCCNC(=O)C(=O)NCCCCC#N)ncnc1-2	804719374	CKAZTODXWSQUNP-UHFFFAOYSA-N	423.275	-0.163	30	20	HBED	
Cn1cc(/C=C/C(=O)c2cccc(S(=O)(=O)NCCC(=O)O)c2)c(=O)n(C)c1=O	884068567	WIBLJVIZIPEUQB-VOTSOKGWSA-N	421.431	-0.267	30	20	HBED	
CS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)Cn3cnc(C#N)n3)CC2)c1	1116311630	RDTCAMBEVMVIBD-UHFFFAOYSA-N	402.436	-0.462	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCN(S(=O)(=O)C3CC3)CC2)cc1	1633090770	QTDMBGKMRUFWIW-UHFFFAOYSA-N	412.493	-0.527	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1S(=O)(=O)CCS(=O)(=O)N(C)C	1668036978	VQWZNBGZOAZPDG-GFCCVEGCSA-N	402.502	-0.920	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N(C)C[C@@H](C)C#N)n1CC(=O)N1CCOCC1	1760689248	UZJXOXXWYIAEJS-STQMWFEESA-N	413.504	-0.657	30	20	HBED	
COCCn1cc(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)cn1	1769871599	JPJGAPXZCZXDMS-GJZGRUSLSA-N	400.443	-0.151	30	20	HBED	
O=C(Cn1cnnn1)NC[C@@H]1OC[C@@H]2CCN(C(=O)C/N=C/c3ccco3)C[C@@H]21	1787092833	YILBSDNMYKVMTL-WMZRXNJYSA-N	401.427	-0.635	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(=O)n4[nH]nnc4n3)[C@H]2C1	1787271037	RSNJZZBWDCKMAJ-OSFYFWSMSA-N	415.454	-0.382	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnn(C)c1C)C2	1792485951	YGATVPUOVVIEAZ-XOGJXXCJSA-N	401.467	-0.210	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc(O)cn1	1794988395	YFQOPBNOEGFAFW-KUIZXIRVSA-N	400.435	-0.151	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc(=O)oc1	1794994157	SIYNNLSJRUGLKU-KQLJBOCNSA-N	401.419	-0.299	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1cncn1)C2	1797811051	FRUNGEKFVTZBCO-SNBHCWSLSA-N	406.443	-0.603	30	20	HBED	
COc1ccc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)Cn2cncn2)C3)c(C#N)c1	1799237502	PJMOSUKJNQNADG-UPHUGPLXSA-N	424.461	-0.009	30	20	HBED	
C=C(C)CC(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN(CCO)CCO	1800580798	ORYKKDADMQRPIV-IZZQQSIFSA-N	411.543	-0.145	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](CC)NC(C)=O)CCO2)C1	1829849038	QJFLAIUSKWPKMI-SYNHAJSKSA-N	409.483	-0.604	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CNC(=O)N(C)C)CCO2)C1	1830038504	JPRCONNSSSBMAX-KXBFYZLASA-N	412.487	-0.695	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)n3ccnn3)C2)C1	1831402398	YEWIOSWCYVVQDS-FCEWJHQRSA-N	405.455	-0.666	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCNC(=O)C3)C2)C1	1832462173	CYSVMKZBULUPDO-BEFAXECRSA-N	411.524	-0.112	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1833077448	YQTOQJZZGQRDJQ-ARJAWSKDSA-N	416.478	-0.496	30	20	HBED	
CN1CCN(CCC(=O)N2CCOC[C@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)CC1	1835342663	IMTVUGYDXKJKJI-NRFANRHFSA-N	419.526	-0.616	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)C(=O)Nc4cccnc4)CCO3)C2)CC1	1837626832	QTCQWIBGIXFLPU-FQEVSTJZSA-N	413.434	-0.220	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CSc3nc[nH]n3)CCO2)C1	1840381458	KZUBGIISTDNKRR-ABAIWWIYSA-N	401.514	-0.329	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2-n2cnc(C#N)n2)n(C)c1=O	464692986	RIDQJHZWCLCGFF-UHFFFAOYSA-N	405.378	-0.475	30	20	HBED	
N#Cc1c(N)n[nH]c1CCCN=c1ccc(C(=O)N2CCS(=O)(=O)CC2)c[nH]1	468718419	XAHFWDVNCCNFQM-UHFFFAOYSA-N	403.468	-0.404	30	20	HBED	
CNS(=O)(=O)C[C@@H]1CCCN1CC(=O)N1CCN(c2oc(C)nc2C#N)CC1	494686349	BXYBKDIUXCFJTR-AWEZNQCLSA-N	410.500	-0.483	30	20	HBED	
N#C[C@@H]1CN(C(=O)C(=O)Nc2ccc(C(=O)NCCN3CCOCC3)cc2)CCO1	517329228	WMYFWTKUPOBBQO-QGZVFWFLSA-N	415.450	-0.562	30	20	HBED	
COc1ccc(C#N)cc1NC(=O)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1	543524912	QIXDPZJZGLYSJQ-UHFFFAOYSA-N	415.450	-0.492	30	20	HBED	
N#Cc1cccnc1N1CCN(C(=O)C(=O)NCCCCN2CCOCC2)CC1	551166709	UPMCJATVMMZYFJ-UHFFFAOYSA-N	400.483	-0.170	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)NCCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)CC1	561415382	TUZGABBYOPQVTQ-OTRWWLKZSA-N	400.479	-0.324	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2occc2C)c1=O	743725727	XXYRUNRARATCDM-UHFFFAOYSA-N	403.460	-0.181	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cc(C(=O)OC)ccc2OC)CC1	747262239	PNGJAVQTHWOGEL-UHFFFAOYSA-N	409.464	-0.463	30	20	HBED	
Cc1cc(S(N)(=O)=O)ccc1CNC(=O)C/N=C1/NS(=O)(=O)c2ccccc21	773209302	AJFBHNFDXAQPTI-UHFFFAOYSA-N	422.488	-0.003	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)NCc2nnn(C)n2)cc1	787661091	LTXKXUZJFHRIEG-STZFKDTASA-N	420.455	-0.722	30	20	HBED	
C#CCN(C)c1cnc(-c2noc(CCn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cn1	813341293	VAGLZMSUMDQXPH-UHFFFAOYSA-N	421.421	-0.414	30	20	HBED	
C=C[C@@H](O)C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC	814547751	GQVGULKBIKAZLA-CQSZACIVSA-N	414.436	-0.255	30	20	HBED	
N#Cc1ccc(C(=O)NCCS(=O)(=O)CCNC(=O)c2ccc(C#N)cn2)nc1	816522714	LAEZVJFJIXPTPA-UHFFFAOYSA-N	412.431	-0.205	30	20	HBED	
N#Cc1c(N2CCOCC2)n[nH]c1NC(=O)[C@H]1CC(=O)N(CCN2CCOCC2)C1	1642499511	MXHXKGFHRSDCCM-AWEZNQCLSA-N	417.470	-0.763	30	20	HBED	
CS(=O)(=O)N1CCC(C(=O)N2CC[C@@]3(CN(C(=O)CCC#N)CCO3)C2)CC1	1778116335	VXGCNLKLTMRCFC-GOSISDBHSA-N	412.512	-0.208	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)CN3CCN(C(C)=O)CC3)C2)C1	1778352652	WDWWHVAOBOSUCM-LAUBAEHRSA-N	422.526	-0.429	30	20	HBED	
CN(C)C(=O)NCC(=O)N1CCO[C@@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1	1779132815	KGPVQIRSFCYSCP-DKLCPLSMSA-N	405.455	-0.200	30	20	HBED	
CN1CCN(CC(=O)N2CCO[C@@]3(CCN(C(=O)C/N=C/c4ccco4)C3)C2)CC1	1779136884	VYTNEKITSNIUJF-XWRADEMYSA-N	417.510	-0.224	30	20	HBED	
C=CC[C@H](C)C(=O)N1CC[C@]2(CN(C(=O)c3cc(=O)n4[nH]nnc4n3)CCO2)C1	1783108060	BVBVEHJKDLJMQM-KPZWWZAWSA-N	401.427	-0.532	30	20	HBED	
COc1cccnc1CCC(=O)N1CCO[C@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783558322	WVTKADIJQLNROO-FQEVSTJZSA-N	401.419	-0.059	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)CS(C)(=O)=O)C[C@@H]21	1784477944	QTQMIYHPPSFYBA-NRKLIOEPSA-N	414.524	-0.315	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(C#N)c[nH]3)C[C@@H]21	1788473751	LDIDARBIGIPZAV-HPZZRFSDSA-N	419.438	-0.456	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/O[C@@H]3CCCCO3)[C@H]2C1	1788660433	OJIFSHZLJRSCAK-NWQNQJIBSA-N	410.471	-0.370	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ccc4c(c3)CC(=O)N4)C[C@@H]21	1791076945	QWVXLBFFNWWKOW-QRTARXTBSA-N	411.414	-0.138	30	20	HBED	
C=C1CC(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CN2CCN(C(C)=O)CC2)C3)C1	1792441324	XUYFAOCKZXUNLE-OPVJXMOQSA-N	404.511	-0.294	30	20	HBED	
CC(C)(C)OC(=O)NC[C@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1CC1	1793258370	ASEZFSYJISVSIJ-DFGXFYAUSA-N	421.494	-0.125	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1C(=O)C=CC1=O)C2	1797706490	BGPRCTUJTXWYSF-NXEZDXNNSA-N	419.478	-0.536	30	20	HBED	
O=C1CC[C@@H](C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C/N=C/c2ccco2)CN1	1797835879	NVZYVOTXWSWHFS-WKORZCDLSA-N	402.451	-0.186	30	20	HBED	
O=C(C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1)C1CC1	1830599164	MBRATMWUDIDQAS-JLDPKJTDSA-N	406.483	-0.106	30	20	HBED	
COc1cnc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC4CC4)CCO3)C2)cn1	1831213383	QYTWPEZTSDDWEH-FQEVSTJZSA-N	400.435	-0.031	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=C\C(=O)NCC=C)C2)C1	1831387405	HGCUGPODSRZWLS-ZVYDBLGCSA-N	419.478	-0.661	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CC(F)(F)C(=O)O)C2)C1	1831393442	MBXJFEOWRVOUIW-CXAGYDPISA-N	418.393	-0.409	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1831397204	VKDGDAYBNUDHAT-WDFHVHJUSA-N	420.510	-0.047	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)n3cnnn3)C2)C1	1831438631	UQGOVXDVNACCTN-DAYGRLMNSA-N	408.459	-0.718	30	20	HBED	
CO[C@@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)c1ccccc1	1834927799	IWMUPOANSOOBDN-TZIWHRDSSA-N	416.430	-0.082	30	20	HBED	
CN(C)c1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1	1838925249	KOLPVAVUFQZFOH-NRFANRHFSA-N	415.446	-0.089	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)COCCO)C2)C1	1839226245	JORHVMKVQGKMHD-YJBOKZPZSA-N	401.460	-0.747	30	20	HBED	
Cc1ccc(OCC(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1	1840041525	RUFFSNFLMZULKR-NRFANRHFSA-N	416.430	-0.082	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](N)Cc3cccnc3)C2)C1	1840160755	RCFNNMDTHCHQBG-QOKNQOGYSA-N	408.524	-0.274	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](COC)NC(C)=O)C2)C1	1840168211	DKRIBKRCUQMPNQ-YLJYHZDGSA-N	409.483	-0.603	30	20	HBED	
C[C@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1)n1cncn1	1840421936	IUWLWEZUXKIKDU-BEFAXECRSA-N	402.455	-0.011	30	20	HBED	
C=C(C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)n1cnnn1)CCO2)C(F)(F)F	1840479935	KJWHMXKEVBYVON-DOMZBBRYSA-N	418.376	-0.191	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CCO2)C1	1840608322	RYUJEWRLFDQEHJ-JABIQELNSA-N	408.495	-0.092	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)NS(=O)(=O)CC)C2)C1	1840840889	RYVDVASCKLHBMI-QAPCUYQASA-N	415.512	-0.816	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)N3CCN(C)CC3)C2)C1	1840843549	UPHGXZOIHBUIPU-NQIIRXRSSA-N	406.527	-0.508	30	20	HBED	
C#CC(=O)N1CC2(CCCN2C(=O)CN2CCN(C(=O)OC(C)(C)C)CC2=O)C1	1847124839	VRJZUYCCOYFSCW-UHFFFAOYSA-N	404.467	-0.098	30	20	HBED	
CN(C(=O)CN1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1)C1CCCCC1	301180038	HIEMPHAXAFQBDO-UHFFFAOYSA-N	402.499	-0.131	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NC[C@@H](O)COc2ccc3c(c2)CCC(=O)N3)CCO1	410126870	FSRHAFWJPXLMOO-UKRRQHHQSA-N	410.452	-0.630	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CCS(=O)(=O)C[C@@H]1C	467324771	RFXDHOUQTXSHMZ-LBPRGKRZSA-N	402.436	0.031	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)Nc3ccn(CCN(C)C)n3)CC2)c1C#N	472878365	SZLJIGLFIRZUIZ-UHFFFAOYSA-N	413.486	-0.354	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC[C@H](Cc2ccc(O)cc2)C(=O)OC)C1=O	498562075	IEXMCQXFCZJBCO-ZDUSSCGKSA-N	403.391	-0.183	30	20	HBED	
COC(=O)c1cn(CCNC(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)nn1	557174508	ZELWJKOUTRKQQW-NSHDSACASA-N	406.424	-0.580	30	20	HBED	
CCNC(=O)CN1CCCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	572083604	OZUWWQYWKAZABY-UHFFFAOYSA-N	407.496	-0.493	30	20	HBED	
C[C@H]1CN(CCCNC(=O)C(=O)N(C)CCCc2[nH]nc(N)c2C#N)CCCO1	584490609	BDKMPNJZULHCBA-AWEZNQCLSA-N	405.503	-0.128	30	20	HBED	
C=CC[C@H](CO)NC(=O)C(=O)Nc1ccc(N2CCN(CC(=O)OC)CC2)cc1	755492037	HAGQCZBLPITAIC-MRXNPFEDSA-N	404.467	-0.027	30	20	HBED	
Cn1cnc(S(=O)(=O)NCC(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)c1	756890086	HKEDKKVFYQYFOP-VXGBXAGGSA-N	412.472	-0.426	30	20	HBED	
C[C@@H]1C(=O)NCCN1C(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1	784007355	CUIZEKLJSGLWLE-DMJQWXIHSA-N	421.479	-0.215	30	20	HBED	
C#CCn1ccc(CN(CC)c2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1	804674735	UNFAZFXUURTICJ-NVQRDWNXSA-N	413.438	-0.706	30	20	HBED	
CCc1nn(CC(=O)N(CCOC)[C@H]2CCS(=O)(=O)C2)c(=O)c(C#N)c1CC	1257221324	SBTVAMMCSIXYFI-ZDUSSCGKSA-N	410.496	-0.098	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CC[C@@]2(C1)CN(C(=O)c1c[nH]c(=O)cn1)CCO2	1779107164	YJDKRCSNNDTOGF-VEAGQJPWSA-N	419.438	-0.258	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CCc4nc(N)n[nH]4)[C@H]3C2)c1	1788504661	FSTNLTBVRIYWTO-YDHLFZDLSA-N	412.454	-0.187	30	20	HBED	
C[C@@H](C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1)n1ccccc1=O	1791076578	ACOVOVFXNPXUIZ-VGWMRTNUSA-N	401.419	-0.523	30	20	HBED	
COC(=O)NCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21	1791477155	LLPUBFPFHOQPDO-ONAMVWNYSA-N	409.487	-0.206	30	20	HBED	
N#Cc1cccc(CCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@@H]2C[C@H](O)CN2)C3)c1	1792833577	FVJRPOSOWSOZBG-RVDAZCDBSA-N	412.490	-0.197	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C[C@@H]1NC(=O)NC1=O	1794207073	NQHKEELYBCCHET-CRWXNKLISA-N	404.471	-0.495	30	20	HBED	
O=C(CN1CCOCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1795441035	HNPHSFXQKNUFRE-VLJRAPOPSA-N	424.498	-0.563	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)Nc1cnccn1	1797766898	LYXXKDCBRWOUJJ-RIUYPTKQSA-N	401.467	-0.095	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1cncn1)C2	1797783462	STXGMSLPNIADET-HGKCTWBKSA-N	401.467	-0.434	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1cc(=O)n3[nH]nnc3n1)C2	1798395264	QZJLDDHVIQQZNX-OPDFLTKYSA-N	415.454	-0.363	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)c2nc3ncccn3n2)[C@H]1c1cccnc1	1809237899	YSUDKPNGEZPCLI-RHSMWYFYSA-N	419.401	-0.073	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)Cn2ccncc2=O)[C@H]1c1cccnc1	1812879611	HUHBVBFFIFKFLQ-YWZLYKJASA-N	409.402	-0.568	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)/C(C)=C/OC)C2)C1	1829770392	NSIQNSCUKNNGCL-FDELDWMUSA-N	407.467	-0.149	30	20	HBED	
C[C@@H](Cn1cncn1)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831216131	HBNNPFAWTWWFFV-JXFKEZNVSA-N	401.467	-0.216	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NC(C)=O)C2)C1	1831418884	HEMMLFLKBWYVQK-QRWLVFNGSA-N	411.499	-0.051	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@]2(CN(C(=O)c3n[nH]cc3[N+](=O)[O-])CCO2)C1	1837791321	FRBDPTOIXXPNNN-KRWDZBQOSA-N	406.399	-0.062	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(O)no3)CCO2)C1	1838102379	JQXGJEZXQNZBLJ-LJQANCHMSA-N	421.454	-0.268	30	20	HBED	
COCc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1	1838519280	FIKNKDKPTBEIQU-LJQANCHMSA-N	405.407	-0.681	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)[C@@H]4CCCS4(=O)=O)CCO3)C2)CC1	1839781710	ZZRGHKZJKRMIDW-KBXCAEBGSA-N	411.480	-0.676	30	20	HBED	
CC(C)(C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)c1ccccn1	1840044118	LVWCNPFMJKFXKH-NRFANRHFSA-N	415.446	-0.096	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)n3cnnn3)CCO2)C1	1840477357	KGVRYSSGHFITNG-YZVOILCLSA-N	422.486	-0.736	30	20	HBED	
C=CCNC(=O)NC(=O)COC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O	6947525	HTVFNUCLPBKUNZ-IBGZPJMESA-N	400.391	-0.065	30	20	HBED	
Cn1c(N2CCN(Cc3nc(O)c4ccccc4n3)CC2)c(C#N)c(=O)n(C)c1=O	301086471	PANNOOVTKOFTAC-UHFFFAOYSA-N	407.434	-0.073	30	20	HBED	
COc1cc(OC)cc(C(=O)N2CCN(S(=O)(=O)N3CCO[C@H](C#N)C3)CC2)c1	409553427	DMFCSQCXHYSWQQ-QGZVFWFLSA-N	424.479	-0.069	30	20	HBED	
COC(=O)Cn1cc(CNC(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)nn1	442002312	OQOARAWSVIRAOD-LLVKDONJSA-N	406.424	-0.694	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC[C@H](CS(N)(=O)=O)C1	481769994	WBBZVFSPCVBTKY-JSGCOSHPSA-N	414.509	-0.248	30	20	HBED	
CS(=O)(=O)N1CC(CNC(=O)N2C[C@H](C#N)[C@@]3(C2)C(=O)Nc2ccccc23)C1	489513784	GUABPQMVTXKEJC-SCLBCKFNSA-N	403.464	-0.067	30	20	HBED	
C=CCNC(=O)[C@H](C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cn1	507824645	PEMRKVZZZQYXLC-LBPRGKRZSA-N	403.482	-0.433	30	20	HBED	
CC(C)n1nccc1C=c1sc(=C(C#N)C(=O)N2CCCC2)n(CC(N)=O)c1=O	527279700	IILKDBRILZZEEV-UHFFFAOYSA-N	414.491	-0.702	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cc(F)c(F)cc2F)c(=O)n1CC(N)=O	532620177	SGWWIXJGZXIAOV-UHFFFAOYSA-N	422.388	-0.382	30	20	HBED	
N#Cc1cncn(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1=O	567796576	FJCKPOGHJWFJCX-UHFFFAOYSA-N	403.420	-0.225	30	20	HBED	
C=C(C)CN1CCC(NC(=O)C(=O)NCCN2CCN(c3ncccn3)CC2)CC1	571706708	GOKMRJCOIZEVIS-UHFFFAOYSA-N	415.542	-0.129	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCN(C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	578831829	BXYXGTQLHCHYCD-HZPDHXFCSA-N	405.480	-0.008	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C)s2)c(=O)n1CC(N)=O	608912593	WQZMUNMDLRBAOK-UHFFFAOYSA-N	420.516	-0.579	30	20	HBED	
CC[C@H](C#N)Oc1cc(CNC(=O)C(=O)NC[C@@H](C)S(N)(=O)=O)ccc1OC	781967796	OCFGSQRGTOYPGS-DGCLKSJQSA-N	412.468	-0.214	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)NCc1ccc(OCC#N)cc1)C2	786116940	FCSXEXXCMRJWTF-UHFFFAOYSA-N	413.438	-0.239	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN(CC(=O)Nc2cc(C)on2)CC1)[C@@H]1CCCO1	809304312	HQHGELXMOFVLIA-GJZGRUSLSA-N	403.439	-0.637	30	20	HBED	
O=C([C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@@H]21)N1CCN(C(=O)C#CC2CC2)[C@H]2CS(=O)(=O)C[C@H]21	995447436	RFSFDMVXIMBBPU-DDVYYSQMSA-N	404.488	-0.340	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@H]2CCCS(=O)(=O)C2)CCO1	1316538788	MAAYHTXPXUEHBZ-BFHYXJOUSA-N	408.484	-0.217	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H](C)n2cnnn2)C1	1782595447	KSCAAOCETMDRPZ-YYAJDYIMSA-N	404.471	-0.214	30	20	HBED	
C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)[C@]1(O)CCN(C(=O)OC(C)(C)C)C1)CCO2	1783053421	CPVIKBGUWAVKGH-UXHICEINSA-N	407.467	-0.179	30	20	HBED	
C=C(C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN(C)C(=O)C(=O)O)[C@H]2C1)C(F)(F)F	1790636875	RHDADLUDHYSAKD-SRVKXCTJSA-N	421.372	-0.372	30	20	HBED	
O=C(O)C#CC(=O)Nc1ccc(C2(NC(=O)CN(CCO)CCO)CCC2)cc1	1791449705	WJYJWFLWMJOMLL-UHFFFAOYSA-N	403.435	-0.505	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(C#N)CC1)[C@H]1SC(=N)NC1=O	1795410062	GZHIWVGDHUOGSF-IEECTRCBSA-N	405.480	-0.318	30	20	HBED	
O=C(CN1CCOCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1795441023	HNPHSFXQKNUFRE-FQWVCGABSA-N	424.498	-0.563	30	20	HBED	
C[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(=O)nc2cccnn12	1798500119	DEJBLNRISKXJGV-OVZMXSCWSA-N	403.464	-0.389	30	20	HBED	
CN(CC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C/N=C/c1ccco1)C(=O)C(=O)O	1798519734	QOOKSOJCBVRKJM-YJKCEANQSA-N	404.423	-0.120	30	20	HBED	
N#CC1(C(=O)N2CCC3(CCCN(C(=O)c4cc(=O)n5[nH]nnc5n4)C3)CC2)CC1	1810491791	NLDXBGZYTKOUIW-UHFFFAOYSA-N	410.438	-0.039	30	20	HBED	
CNC(=S)NCCC(=O)Nc1cc([C@@H]2CCCCN2C(=O)C#CC(=O)O)[nH]n1	1819408682	HYIGHOZTMHZGJR-LBPRGKRZSA-N	406.468	-0.026	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CNC(=O)N(C)C)CCO2)C1	1830039523	ZTHXCIZJKBOCKN-CRAIPNDOSA-N	416.544	-0.332	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](CCC)NC(C)=O)C2)C1	1831402655	OEKFVNLWLOOHRK-HGHGUNKESA-N	423.510	-0.214	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCN1C(=O)C=CC1=O)CCO2	1832023977	ASZKNBCJPSPXEN-NRFANRHFSA-N	417.462	-0.439	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@](C)(O)C(F)(F)F)CCO2	1832149662	BMXAVNIORTYUPR-XYPHTWIQSA-N	422.400	-0.206	30	20	HBED	
O=C(C#CC1CC1)NC1CCN(C2CCN(C(=O)CN3C(=O)C=CC3=O)CC2)CC1	1833429522	WFADUUTWJYHARU-UHFFFAOYSA-N	412.490	-0.104	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccc(O)nn3)CCO2)C1	1833834646	MYIRTEVXPVOGMM-QRWLVFNGSA-N	420.466	-0.175	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCC(OC2CCN(C(=O)CNC(N)=O)CC2)CC1	1837869746	IYTDFYCUVGNSIO-UHFFFAOYSA-N	422.530	-0.065	30	20	HBED	
CCC(=O)N[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838733025	KAXKJBPMDKXBCQ-XOBRGWDASA-N	417.466	-0.129	30	20	HBED	
CCN(CCC#N)S(=O)(=O)N1CCN(c2ccc(S(N)(=O)=O)cc2)CC1	409595992	INAVXHDYDJRQIA-UHFFFAOYSA-N	401.514	-0.064	30	20	HBED	
C=C[C@](C)(CCOC)C(=O)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	438023283	KHFWIJQMHAZPSO-MAUKXSAKSA-N	401.529	-0.337	30	20	HBED	
N#Cc1cc(Cl)ccc1-n1ccc(NC(=O)C(=O)N2CC[C@H](S(N)(=O)=O)C2)n1	440293565	FMPGXZBBWHQQEE-LBPRGKRZSA-N	422.854	0.225	30	20	HBED	
C[C@H](CNC(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2Cl)n1)S(N)(=O)=O	442348407	JTWGVQIKDAYKTF-SECBINFHSA-N	410.843	0.129	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)NC3CCN(S(C)(=O)=O)CC3)CC2)c1C#N	471861655	OZYSGURXJPYQKR-UHFFFAOYSA-N	409.516	-0.144	30	20	HBED	
O=C([C@H]1CCCO1)N1CCN(CC#CCN2CCN(C(=O)[C@H]3CCCO3)CC2)CC1	472769694	KJVBLYZVJPODOK-WOJBJXKFSA-N	418.538	-0.364	30	20	HBED	
N#Cc1ccc(NC(=O)C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)c(Cl)c1	491414745	PBERGCJMFKVOBK-UHFFFAOYSA-N	402.802	-0.492	30	20	HBED	
CCOCCCn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2ccnn2C)c1=O	502014466	FMWKKDGETXCHHG-UHFFFAOYSA-N	401.492	-0.148	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N(C)[C@@H](C)c2cccc(S(N)(=O)=O)c2)C1=O	517669672	HNJLOVARJCBMAA-NSHDSACASA-N	408.436	-0.170	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCC(=O)N(C)CCc2ccccn2)C1=O	553046683	ATTGZOORZLSLGW-MRXNPFEDSA-N	401.467	-0.556	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H](C)c2nnc3n2CCCCC3)CC1	555798716	FUSVEXAIAMOGDG-OAHLLOKOSA-N	417.514	-0.372	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cccc(OCC)c2)c(=O)n1CC(N)=O	608911890	MPWPJIAVNXDXEP-UHFFFAOYSA-N	414.487	-0.177	30	20	HBED	
NS(=O)(=O)[C@H]1CCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)C1	732663170	QPMYBYUVOCFYJC-NSHDSACASA-N	400.482	-0.605	30	20	HBED	
N#Cc1c(F)cccc1C(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	778523313	YHUKAEGWNOMDCY-LBPRGKRZSA-N	415.468	-0.028	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cc3c(cc2OC)NC(=O)CO3)CC1	797446203	KNLPGPDMVZDGNN-UHFFFAOYSA-N	422.463	-0.918	30	20	HBED	
C#CCNC(=O)CC(=O)NC[C@H]1CCC2(CN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C2)O1	1068560477	SUZVCEOFOAFIMN-TVRAHDOYSA-N	401.463	-0.575	30	20	HBED	
CN[C@@H](CC(=O)N1CCO[C@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1)C(=O)O	1779137255	KGZHOVFPJWOBLV-NDXPISSFSA-N	406.439	-0.409	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)/C=C(\C)NC(C)=O)C2)C1	1782628313	XICUYEVWIJUAPQ-XKBHIJLRSA-N	404.467	-0.285	30	20	HBED	
COC(=O)c1ccc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)cn1	1787606982	FNXWQYWNIXWTOS-DZKIICNBSA-N	415.402	-0.451	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)Cn3cncn3)[C@H]2C1	1788723444	OASJLCDREMYOPN-ATIWLJMLSA-N	403.483	-0.068	30	20	HBED	
CCOc1ccc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)nn1	1789398741	RQEOCSWORNVKIC-YDHLFZDLSA-N	402.407	-0.443	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@@](C)(O)CC(=O)O)C2	1792490030	FWOLRFFTWQOZCZ-GZAURTEUSA-N	423.466	-0.950	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2)c1ccc(O)nn1	1794565748	DHQTUTWZHJHHIQ-AACUENJTSA-N	419.438	-0.086	30	20	HBED	
O=C1CN(CC(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)/C=N/O[C@@H]2CCCCO2)C(=O)N1	1798492402	FDLBILVMDPUFRW-WCAOHHRFSA-N	421.454	-0.295	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cncn1-c1ccncc1)C2	1800773683	QPRLCGCTQUDKBB-HBCWATKFSA-N	409.402	-0.442	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)C#CC(=O)O)CC2	1819694485	HGZPEPVRWMCHNR-UWVGGRQHSA-N	407.452	-0.149	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@H]1CCc2nc(NC(=O)COCCO)sc2C1	1822979197	GGTVBGVRKAYUHB-FJOGCWAESA-N	408.480	-0.078	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)CNC(=S)NCC)C3)C2)C1	1829672565	RXRKTHZORNQDGZ-LJQANCHMSA-N	410.540	-0.107	30	20	HBED	
CN1N=C(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)C(C)(C)C#N)CCO3)CCC1=O	1830053575	YBKPKNZCKFFVHN-LJQANCHMSA-N	405.455	-0.399	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(CN(C(=O)CC(=O)NC)CCO2)C1	1831276234	LCFGFIXJCXZUPG-IBGZPJMESA-N	411.455	-0.912	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](O)CCSC)C2)C1	1831401334	AFKISVIBDGSXMV-GJYPPUQNSA-N	414.524	-0.405	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccnnc3O)C2)C1	1831433109	PPKVFOQKASMDMZ-LIRRHRJNSA-N	406.439	-0.157	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCOC[C@@]2(CN(C(=O)C#Cc3ccccc3)CCO2)C1	1835098830	RGCFFFXNIUINHA-HXUWFJFHSA-N	420.487	-0.461	30	20	HBED	
COc1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1	1838929335	JTAIBKLNPLTFFW-HXUWFJFHSA-N	402.403	-0.147	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cccn4nccc34)C2)C1	1840044323	CXFGILCNODZECQ-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)CCn3cc(S(N)(=O)=O)cn3)CC2)c1C#N	472995379	UHICJBGEUSZSOT-UHFFFAOYSA-N	406.472	-0.817	30	20	HBED	
C=CCn1c([C@@H]2CCOC2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1	508802471	QORJYKXYYIOZLL-OAHLLOKOSA-N	404.471	-0.525	30	20	HBED	
C=CCNC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc3nc(O)[nH]c3c2)CC1	532927723	RJQNBNJZLIQCMC-UHFFFAOYSA-N	422.467	-0.413	30	20	HBED	
CN(C)C(=O)Cn1cnc(NC(=O)C(=O)N2CCN(Cc3ccccc3)[C@H](C#N)C2)n1	541145144	HAWGFPLIUAFOKH-MRXNPFEDSA-N	424.465	-0.459	30	20	HBED	
N#Cc1ccc(N2CCC[C@H](NC(=O)C(=O)N3CC[C@@H](S(N)(=O)=O)C3)C2)c(F)c1	561786773	XLBRMWBALWHJJW-UONOGXRCSA-N	423.470	-0.328	30	20	HBED	
C[C@@H](NC(=O)C(=O)NCCN1CCN(S(C)(=O)=O)CC1)c1ccc(C#N)cc1	585713358	JYTXZBGZFQOPQI-CQSZACIVSA-N	407.496	-0.571	30	20	HBED	
COC(=O)CN(CC#N)C(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	609991994	NENXRKAZRDQROS-UHFFFAOYSA-N	408.480	-0.174	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NCC(C)(C)NS(C)(=O)=O	613102916	COMBBRUQKRIJEH-UHFFFAOYSA-N	419.467	-0.170	30	20	HBED	
CN(C)S(=O)(=O)N1CCN(CN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)CC1	725764696	ABTAMLYZGCYSAK-SFHVURJKSA-N	420.495	-0.293	30	20	HBED	
N#Cc1ccc(N2C(=O)N[C@@H](CCC(=O)NS(=O)(=O)N3CCOCC3)C2=O)cc1	747757136	LFARFMFXDIJTCP-AWEZNQCLSA-N	421.435	-0.544	30	20	HBED	
COC(=O)[C@H]1[C@@H](C(=O)OC)[C@H]2CC[C@H]1N2C(=O)NCCN/C(O)=C1\N=CC=CC1=O	749194995	YJMHMCARFDLNQL-BLUUNYBNSA-N	420.422	-0.353	30	20	HBED	
CC(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C#N	756889036	YNZAPRYLFDRACZ-SOUVJXGZSA-N	407.471	-0.011	30	20	HBED	
C=CCN1C(=O)C(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c2ccccc21	771898549	ZKLFFYOUVJDHRZ-UHFFFAOYSA-N	403.420	-0.701	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC2(CC1)NC(=O)N(C)C2=O)c1cc[nH]n1	772311905	HJQSXIOKIZOHJG-UHFFFAOYSA-N	406.399	-0.764	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCOC[C@@H]1c1noc(COC)n1)c1cc[nH]n1	772536904	IXHCDBKVEMBOQW-GFCCVEGCSA-N	422.398	-0.177	30	20	HBED	
Cn1ccc(=O)n(CCCNC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)c1=O	816381052	AYBVIBXQWIICFL-UHFFFAOYSA-N	419.463	-0.818	30	20	HBED	
C[C@@H](OC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)C(=O)Nc1ccccc1C#N	825370148	MWFYWSLQKNKSQK-LLVKDONJSA-N	410.390	-0.124	30	20	HBED	
COCC#CCNC[C@@H]1OCC[C@@H]1c1n[nH]c(CNC(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)n1	1130222769	FGPFIRHNFLRVIQ-RZDRJOIRSA-N	415.494	-0.044	30	20	HBED	
NC(=NOCC(=O)N[C@H]1CCS(=O)(=O)C1)c1ccc(CN2CCOCC2)cc1	1321333718	AWHJQPDXNMMBHD-INIZCTEOSA-N	410.496	-0.541	30	20	HBED	
Cc1nc(O)c(C#N)c(C)c1CCC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	1325269220	KWMRHQGUAZQVPD-IRXDYDNUSA-N	422.507	-0.178	30	20	HBED	
C[C@H]1CCC[C@H](NC(=O)CN2CCN(C(=O)Cn3cc(C#N)c(O)nc3=O)CC2)C1	1585762960	VPLKEQOWCDKKQF-HOCLYGCPSA-N	416.482	-0.340	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@@]2(CN(C(=O)C[C@H]3NC(=O)NC3=O)CCO2)C1	1781392131	ZQWFSCROOSALHQ-SNUQEOBHSA-N	409.443	-0.785	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CCC(N)=O)C1	1781764834	IOFQTVPBDGOJEV-BTQIIDLZSA-N	406.483	-0.376	30	20	HBED	
C[C@@H](S)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CNCP(=O)(O)O)C2	1782181489	PZYDBCKLKZTQKY-LALPHHSUSA-N	409.445	-0.457	30	20	HBED	
CN(C)C(=O)NCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1792626240	IWGRZRURUJAVQE-ISHIVOPNSA-N	408.503	-0.681	30	20	HBED	
C=C1CC(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CN2CCN(C(C)=O)CC2)C1	1797304056	LCUDXCLTKLVNGJ-OPVJXMOQSA-N	404.511	-0.294	30	20	HBED	
C=C(C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](O)N1CCOCC1)C(F)(F)F	1797808339	LLALERJSFKTYDW-ZWUHOBOKSA-N	407.389	-0.655	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCCC[C@@H]1c1cc(NC(=O)C#CC(=O)O)n[nH]1	1822200707	LTQZSPPIMAPGQW-UONOGXRCSA-N	405.411	-0.359	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N[C@@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825667268	PWJVNYYKVZCJDG-VHSXEESVSA-N	407.452	-0.149	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)CS(C)(=O)=O)C2)C1	1832451493	DYANGVRTOKCFLV-INIZCTEOSA-N	406.526	-0.593	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CCC(=O)N3)CCO2)C1	1835125096	XYIPFTCHQUPLRU-YZVOILCLSA-N	410.471	-0.478	30	20	HBED	
Cc1nn[nH]c1C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1836301291	AGAANQXUPGDIIN-ATASCALFSA-N	419.486	-0.345	30	20	HBED	
N#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cnncc1C(=O)O)CCO2	1837945978	RCRWBBYPAVNQIC-SFHVURJKSA-N	403.395	-0.451	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cccc(C#N)c3)CCO2)C1	1838907571	ABMONBPTSITJEC-QRWLVFNGSA-N	400.435	-0.237	30	20	HBED	
CNC(=O)CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc(C#N)cc1)CCO2	1838949546	IDPVJQIOXRWXMN-FQEVSTJZSA-N	400.435	-0.236	30	20	HBED	
C[C@H](Cc1ccncc1)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044693	SAYFJBUEFFUWDK-IERDGZPVSA-N	415.446	-0.195	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CCN3CCOC3=O)C2)C1	1840161300	KNAOMGURZJRCRY-GUYCJALGSA-N	401.485	-0.397	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](C)n3cnnn3)CCO2)C1	1840479672	DNZDHJPOCBOTTQ-CJNGLKHVSA-N	414.413	-0.098	30	20	HBED	
N#Cc1cccc(C(=O)N2CC3(CCCN3C(=O)c3cc(=O)n4[nH]nnc4n3)C2)c1	1843235253	GGWJTGWEZYOMPA-UHFFFAOYSA-N	404.390	-0.185	30	20	HBED	
O=C1CN(CC(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)/C=N/O[C@@H]2CCCCO2)C(=O)N1	1848067916	TWRPJAGJWQJRMK-AIUWXIMXSA-N	407.427	-0.731	30	20	HBED	
C[C@H]1CN(C(=O)[C@H](C)n2cnc(C#N)n2)[C@H](C)CN1C(=O)[C@H](C)n1cnc(C#N)n1	467472739	PPWRAHJQOVFYFS-CRWXNKLISA-N	410.442	-0.117	30	20	HBED	
N#Cc1cc(C(=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)ccc1F	512723184	PPOJWTDEAVMPRD-HNNXBMFYSA-N	408.455	-0.242	30	20	HBED	
CC(C)NC(=O)C(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	553585713	IKCGRVHBSGCZMC-UHFFFAOYSA-N	421.479	-0.968	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@H](C)C(=O)N2CCC(C(=O)OCC)CC2)C1=O	728344072	XHDBMJSDLQUHHU-GFCCVEGCSA-N	423.422	-0.303	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)N2CCCC[C@H]2C(=O)OCC)CC1	761036525	HDHFLEAOAOHJOS-HNNXBMFYSA-N	400.501	-0.984	30	20	HBED	
CC(C)(C)OC(=O)NCC(=O)NCC(=O)OCc1cc(O)n2ncc(C#N)c2n1	784468784	UTKPWKROFPMJMC-UHFFFAOYSA-N	404.383	-0.009	30	20	HBED	
C[C@H](C(=O)NC1CC1)N1CCN(C(=O)C(=O)NCCNc2ncccc2C#N)CC1	787778265	OENYNTXXOVVNET-CQSZACIVSA-N	413.482	-0.707	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cn(C)nc2C(F)F)c1=O	812278915	JWXKNSKSQUYJHK-UHFFFAOYSA-N	421.429	-0.520	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)NCC2(O)CCS(=O)(=O)CC2)cc1	1257513337	VSSKCLJTVXROTL-UHFFFAOYSA-N	400.478	-0.732	30	20	HBED	
N#Cc1ccc(N2C[C@@H](C(=O)N3CCC[C@H](CNS(N)(=O)=O)C3)CC2=O)cc1	1319016028	IEUFENCBIRQLBP-CABCVRRESA-N	405.480	-0.057	30	20	HBED	
C[C@@H](C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1)N1C[C@H]2C[C@H]2C1	1782010525	SOPUQAZORQEHOP-JURYVKQJSA-N	403.479	-0.072	30	20	HBED	
C=CC[C@H](C)C(=O)N1CC[C@@]2(CN(C(=O)c3cc(=O)n4[nH]nnc4n3)CCO2)C1	1783108068	BVBVEHJKDLJMQM-SGTLLEGYSA-N	401.427	-0.532	30	20	HBED	
COC(=O)c1ccc(CC(=O)N2CC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1	1784159435	AIQCYAALJJUFQH-NRFANRHFSA-N	414.414	-0.066	30	20	HBED	
CN(C)C(=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC3(O)CCCCC3)[C@H]2C1	1788628489	JWIZAGFSTQPYJR-ULQDDVLXSA-N	405.495	-0.247	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](O)c1ccco1)C2	1792485840	HOIUJLRQNYHHOX-QFQKIFGPSA-N	403.435	-0.239	30	20	HBED	
N#CC1(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CS(=O)(=O)N2CCCC2)C3)CC1	1795409955	BFJWFSKVDLUYAH-MIFYACCESA-N	410.496	-0.695	30	20	HBED	
O=C(CN1C(=O)CNC1=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/N1CCCCC1	1798430153	TYJQYLUXMGKKMY-QUYMORNCSA-N	404.471	-0.352	30	20	HBED	
N#Cc1c[nH]c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CNC(=O)C(F)(F)F)C3)c1	1798694634	CRBZAXARMLRTMT-GNXNZQSNSA-N	413.356	-0.232	30	20	HBED	
N#Cc1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)Cn2ccncc2=O)cc1	1800194633	QTRTXHJBEQBGFX-OPMZPASUSA-N	421.457	-0.053	30	20	HBED	
O=C(Cn1ccncc1=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1800198685	NQHSWMHZSSHDLX-COHUGYILSA-N	416.482	-0.695	30	20	HBED	
N#CC1(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CNC(=O)C(F)(F)F)CCC1	1801035245	KYDGPBLLUXZWRF-PTEHBNRSSA-N	402.373	-0.052	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cc(C)[nH]n3)C2)C1	1831396520	NQELGXJTYGWETA-JXFKEZNVSA-N	404.467	-0.245	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCCCC3=O)C2)C1	1831402227	RDVCSFXWQFKWAD-UTKZUKDTSA-N	421.494	-0.506	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C[C@@H]1NC(=O)NC1=O)CCO2	1832697686	RWVRNSCDTCAVEO-MGPUTAFESA-N	420.466	-0.766	30	20	HBED	
Cn1cnc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)C(C)(C)NCCC#N)CCO3)c1	1835672911	NQXGRZXQZVJWNA-FQEVSTJZSA-N	418.498	-0.228	30	20	HBED	
N#CC1(C(=O)N2CCC(N3CCC(NC(=O)[C@@H](O)N4CCOCC4)CC3)CC2)CC1	1835762470	QYYIVJUHXRHLSX-LJQANCHMSA-N	419.526	-0.488	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cncnc3C)CCO2)C1	1838089188	URSBAAPSHXNMOX-OXQOHEQNSA-N	402.451	-0.107	30	20	HBED	
CCNC(=S)NCC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1839653416	QIPODXHLSVMRGX-IBGZPJMESA-N	408.524	-0.660	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2CCOC[C@]3(CN(C(=O)CNC(N)=O)CCO3)C2)c1	1840921369	UOBRYLNUETXLOP-FQEVSTJZSA-N	415.450	-0.395	30	20	HBED	
CN(CC(=O)N1CC2(CCCN2C(=O)/C=N/O[C@@H]2CCCCO2)C1)C(=O)C(=O)O	1844302844	QOFQHHFUXKFFSQ-VTNJTDAWSA-N	410.427	-0.738	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccc([C@H]3CNC(=O)C3)c2)CC1	435837867	WPQGVBDGUTXEFP-MRXNPFEDSA-N	413.478	-0.325	30	20	HBED	
N#C[C@@H]1N(C(=O)CNS(=O)(=O)c2c[nH]c(C(N)=O)c2)CCC[C@@]12CCCCO2	468638111	NBKWTLVYUYWVJL-YOEHRIQHSA-N	409.468	-0.154	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(CCn2cncn2)CC1	482091900	FFBWVMOZCNJLMC-HNNXBMFYSA-N	417.495	-0.339	30	20	HBED	
COC(=O)CC[C@@H](NC(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OC	482659232	KAEWUZGAYHAMAC-SMDDNHRTSA-N	411.436	-0.164	30	20	HBED	
CCCn1c(=C(C#N)C(=O)NC[C@H]2CCCO2)sc(=Cc2ccnn2C)c1=O	502014498	KCENOGROXIZFMP-CQSZACIVSA-N	401.492	-0.148	30	20	HBED	
N#Cc1c(F)cccc1-n1ccc(NC(=O)C(=O)NC[C@H]2CC[C@H](C(N)=O)O2)n1	513288518	DBKBKMYTAMSWIN-QMTHXVAHSA-N	400.370	-0.029	30	20	HBED	
C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)n1cnc(C#N)n1	537490710	HFQBOVGDDYQHET-NSHDSACASA-N	403.424	-0.530	30	20	HBED	
COC(=O)c1cn(CCNC(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)nn1	560812120	RYEHVLHSJUWXEY-LLVKDONJSA-N	406.424	-0.580	30	20	HBED	
N#Cc1ccc(NC(=O)C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)cc1F	579293257	WMZATKVRUHSBPF-UHFFFAOYSA-N	403.414	-0.361	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@@H](C)C(=O)NCCOc2cccc(C)c2)CC1	761025542	UWLIHVTZCJXCNO-KRWDZBQOSA-N	408.524	-0.036	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)O[C@H](C)C(=O)N(C)CCC#N	762936838	INXUKTCOYGORBN-VXGBXAGGSA-N	410.452	-0.244	30	20	HBED	
C#C[C@@H](NCC(=O)N(CCOC)c1c(O)nc(=O)n(CC(C)C)c1N)[C@@H]1CCCO1	775793124	VJQAICAQOCZKLK-CABCVRRESA-N	421.498	-0.063	30	20	HBED	
C[C@H](O)c1cn(C2CN(C(=O)CC/N=C3/NS(=O)(=O)c4ccccc43)C2)nn1	779567252	NFUUMVKGMZVLTR-NSHDSACASA-N	404.452	-0.157	30	20	HBED	
N#Cc1cc(C(=O)N2C[C@H]3[C@@H](C2)OCCN3C(=O)[C@@H]2OC[C@@H]3COCC[C@@H]32)c[nH]1	960750896	LEUSHSYVYINWFA-OGCZYDBJSA-N	400.435	-0.010	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H]3CCNC(=O)C3)C2)C1	1784031411	QHFLEGZJWURIEO-JUAJBJLJSA-N	404.467	-0.799	30	20	HBED	
O=C1NC[C@@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC2(O)CCCCC2)C3)O1	1793419923	QFJJXCFMTTVVIL-IVSAIRAKSA-N	405.451	-0.617	30	20	HBED	
C=CC[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCS(=O)(=O)CC1	1793838485	BKAKUWBTNFYBBL-XLMAVXFVSA-N	413.540	-0.481	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](N)Cc1cccnc1	1796397531	RQTHKIWCYYGJMR-GYFISPQKSA-N	400.479	-0.421	30	20	HBED	
CN1CCN(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)/C=N/N2CCCCC2)CC1	1797742517	VBAIRWIBQGCHCR-CPQAEKJFSA-N	420.558	-0.705	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1c[nH]c(=O)cn1	1798636515	JWMUBCBWQBIKNE-YVWYUNDQSA-N	423.429	-0.076	30	20	HBED	
N#Cc1c[nH]c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CCN2CCOCC2)C3)c1	1798693961	KHAVSVDGHUIIFX-HGKCTWBKSA-N	401.467	-0.188	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1ccc([N+](=O)[O-])cc1F)C2	1800779026	MGCJTLBAWIISPO-DBWKPXFBSA-N	419.365	-0.046	30	20	HBED	
N#Cc1ccccc1OCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CNC(=O)C1)C2	1801994573	SDSYXRKOYOCQPU-IHSNIMORSA-N	412.446	-0.337	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H](CNC(=O)CN2CCNC2=N)[C@@H]1c1cccnc1	1807112335	KECYETCIAOVKGD-SUMDDJOVSA-N	412.494	-0.034	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](O)C(C)C)CCO2	1830860734	VEFSMFLMXSQWCM-WYTZPYIFSA-N	409.483	-0.682	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC1CCN(C2CCN(C(=O)CNC(C)=O)CC2)CC1	1833077074	OEYTUPCVSXHRSE-PLNGDYQASA-N	419.526	-0.448	30	20	HBED	
N#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(C(=O)O)ncn1)CCO2	1833491002	KTZMDQJVNMZVEF-GOSISDBHSA-N	403.395	-0.451	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3n[nH]c(C)c3F)CCO2)C1	1833667480	USZHEBSWNAUDKO-AUUYWEPGSA-N	408.430	-0.034	30	20	HBED	
CN1CCCn2nc(C(=O)N3CCOC[C@]4(CN(C(=O)CC#N)CCO4)C3)cc2C1	1834767914	ZRLJJQXREAPZJH-FQEVSTJZSA-N	416.482	-0.298	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCO[C@@]2(COCCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1835102779	YMTIVJYQARPAFD-QFIPXVFZSA-N	422.441	-0.108	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccccc3=O)CCO2)C1	1835993805	JUIDDSLSCYGRQQ-LAUBAEHRSA-N	419.478	-0.104	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1)n1cnnn1	1838742195	WQZWCFKFBAYEPA-ACJLOTCBSA-N	414.426	-0.796	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccncc3=O)CCO2)C1	1839661787	JVJZIBHFNXXNTK-IBGZPJMESA-N	403.439	-0.751	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](COC)NC(C)=O)C2)C1	1839843250	VMUGATNPNLFFPR-KNBMTAEXSA-N	411.499	-0.194	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1	478219713	JWNCMQAGEWUVIW-JKSUJKDBSA-N	412.512	-0.904	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)CC(=O)N1CCc2cc(S(N)(=O)=O)ccc21	534100202	ZTWGGIAZFGBDTM-UHFFFAOYSA-N	417.495	-0.035	30	20	HBED	
CC(=O)N1CCCN(C(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1	579516932	IJKDSVJICBDHOT-GOSISDBHSA-N	411.462	-0.144	30	20	HBED	
N#CCc1ccc(OC[C@H](O)CN[C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)cc1	610988668	KUIZBPHJHJPCHQ-NEWSRXKRSA-N	409.508	-0.420	30	20	HBED	
CCNS(=O)(=O)CCNC(=O)C(=O)Nc1ccn(-c2cccc(F)c2C#N)n1	781519406	VVGJJUYDUQJPKH-UHFFFAOYSA-N	408.415	-0.123	30	20	HBED	
COC(=O)[C@@H](Cn1ccnc1)NC(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1	807282681	QDULUCWXFBDFOE-SWLSCSKDSA-N	405.436	-0.220	30	20	HBED	
O=C(CCSCCC(=O)N[C@@H]1CCCN(O)C1=O)N[C@@H]1CCCN(O)C1=O	820477527	ZMWFERFAVVYMJD-VXGBXAGGSA-N	402.473	-0.507	30	20	HBED	
CCO[C@@]1(c2nnc(N3CCO[C@H](C#N)C3)n2CCS(=O)(=O)NC)CCOC1	1547919174	KTADELFCHBIWEL-CJNGLKHVSA-N	414.488	-0.792	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](O)N3CCOCC3)C2)C1	1779092324	NHVBHTRXSYWEHT-RZQQEMMASA-N	411.499	-0.960	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1779103888	CXOFPPFQHZZXJL-NGJGBPPBSA-N	417.484	-0.610	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(C1)CN(C(=O)c1cc(O)nc(O)n1)CCO2	1781268276	LJFHYRDFNRFMJJ-LJQANCHMSA-N	420.422	-0.159	30	20	HBED	
C[C@@H](S)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CN(C)C(=O)C(=O)O)C1	1781542428	CYIODMKGHGIYGC-PSTGCABASA-N	401.485	-0.638	30	20	HBED	
CC(=O)Nc1ccc(C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)cc1O	1783562986	LQBANSPYEOXSHI-FQEVSTJZSA-N	415.402	-0.118	30	20	HBED	
C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@]2(CN(C(=O)C(O)O)CCO2)C1	1783766546	YUDGBVIEQKYLCF-YJYMSZOUSA-N	413.471	-0.404	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cn3cncn3)[C@H]2C1	1787084606	VCMPVLKEZHZALY-YBVPMBIDSA-N	402.455	-0.884	30	20	HBED	
N#Cc1ccc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)[C@@H](N)CCC(N)=O)C[C@@H]32)cc1	1789570696	LFDFHCGLJHOXGZ-XSLAGTTESA-N	413.478	-0.256	30	20	HBED	
CC(=O)NCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C[C@@H]21	1790846495	OHYYGIKUFQWDNR-JIRSCMLNSA-N	410.471	-0.369	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)CS(C)(=O)=O)C2	1793354343	SDZZSAHHWOAVLN-NPJQDHAYSA-N	402.513	-0.152	30	20	HBED	
CC(C)(C)OC(=O)NC[C@@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(C#N)CC1	1795409313	BEQNCSKIRXMUCZ-LXTVHRRPSA-N	422.482	-0.235	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCc3c(C(=O)OCC)ncn3C1)C2	1800455605	JHNFIQJLVYLNDB-AFIMGQEJSA-N	414.462	-0.155	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H](CNC(=O)[C@@H](N)CN)[C@H]1c1cccnc1	1808258118	ZSILHKHUNKGFNW-CMPPFHAOSA-N	400.483	-0.768	30	20	HBED	
CN(C)C(=O)NCC(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812872576	FVHIIDBCYLHYBJ-KBXCAEBGSA-N	401.423	-0.553	30	20	HBED	
O=C(C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1)C1CC1	1830598831	CXBZWWXBNKEJSC-MKMCAPMPSA-N	423.466	-0.049	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cccc(O)n3)CCO2)C1	1834186937	DWWNHMXDFWTREB-FOIQADDNSA-N	403.435	-0.105	30	20	HBED	
O=C1CC[C@H](C(=O)N2CCO[C@@]3(COCCN(C(=O)C#Cc4ccccc4)C3)C2)N1	1835304827	CZBSWDSFIICANX-XMSQKQJNSA-N	411.458	-0.227	30	20	HBED	
CC(=O)NCC(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837446721	NOLFAHHBANHBTD-MRUVXERFSA-N	409.487	-0.949	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@]1(C)CCCN1)CCO2	1839119783	QPXSKFGTDJSOEH-XWXQIQOZSA-N	420.510	-0.557	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CNC(=O)O3)C2)C1)C(F)(F)F	1839891780	XMTSGOBTTWSNSG-NHYWBVRUSA-N	407.345	-0.330	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1=COCCC1)CCO2	1840214060	JUPZJQBTLLMPCR-RMUOZIPVSA-N	419.478	-0.005	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCOC1)CCO2	1840536105	KHNXQMCYEZOVHF-FXYZYZMWSA-N	408.499	-0.049	30	20	HBED	
N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)N1CCN2C(=O)C(=O)NC[C@H]2C1	443493040	VVVMTCFMPAQRBP-NSHDSACASA-N	402.354	-0.092	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CC[C@H](NC(=O)NC2CC2)C1	460650464	ATRCWLNDMVSSFP-HNNXBMFYSA-N	422.449	0.448	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)n(CCC#N)n1	532565058	RUYDVCOFRYXBRR-HNNXBMFYSA-N	401.471	-0.191	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@H]1CC[C@H](C(=O)N(C)C)O1	537131588	QAUWQFYKSXVOLT-JGGQBBKZSA-N	408.480	-0.023	30	20	HBED	
Cc1ccc(F)cc1C=c1sc(=C(C#N)C(=O)N2CCCC2)n(CC(N)=O)c1=O	540869200	NRDQYSHHXGXTHG-UHFFFAOYSA-N	414.462	-0.032	30	20	HBED	
CC#CC[C@H](NS(=O)(=O)c1ccc(OC)c([C@]2(C)NC(=O)NC2=O)c1)C(=O)O	542859938	VHUBNTNDAUSLGZ-SJCJKPOMSA-N	409.420	-0.105	30	20	HBED	
N#CCNC(=O)CNC(=O)NCc1ccccc1OCC(=O)NC[C@H]1CCCO1	553806750	KXDMNOUGZYQBNR-OAHLLOKOSA-N	403.439	-0.200	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)N2CCN([C@@H](C)C(=O)N3CCOCC3)CC2)CC1	577762479	UIBUYEDJGXOFKA-KRWDZBQOSA-N	421.542	-0.856	30	20	HBED	
CC[C@H](C(=O)OC)N1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	579181272	ZIPBTQXHPYWZTK-MRXNPFEDSA-N	408.480	-0.068	30	20	HBED	
CCN1C(=O)[C@@H]2CN(C(=O)C(=O)Nc3ccccc3-n3cnc(C#N)n3)CCN2C1=O	589407944	NZZLGMVQDHMUKM-AWEZNQCLSA-N	422.405	-0.428	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCN(c3ccccn3)C2)CC1	673302654	RTDRVOYSJRRFNW-MRXNPFEDSA-N	400.483	-0.777	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@H](C(=O)OC)c2cccc(C(=O)OC)c2)CC1	761032529	JMLJESXTASQEHZ-INIZCTEOSA-N	409.464	-0.228	30	20	HBED	
C=CC[C@@H](NC(=O)C(=O)N1CCN(C(=O)CN2CCOCC2)CC1)c1ccncc1	805813499	JVUWASDZUBCGHA-GOSISDBHSA-N	415.494	-0.182	30	20	HBED	
CC(C)COC(=O)N1CCC(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1	814883553	RBWINPRVFZTFIT-UHFFFAOYSA-N	415.472	-0.393	30	20	HBED	
Cn1cc(C[C@@H](CO)CNC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)cn1	816515609	FMKYXRMWEIOTNZ-CQSZACIVSA-N	405.480	-0.184	30	20	HBED	
CCOC(=O)N1CCN(C(=O)Cn2cc(CN3CCOCC3)cc(C#N)c2=O)CC1	821043363	HDPKYISXRGDONO-UHFFFAOYSA-N	417.466	-0.147	30	20	HBED	
COc1ccc(NC(=O)[C@@H](C#N)C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	916951264	XFKVCGPIUYMEKC-ZDUSSCGKSA-N	410.390	-0.210	30	20	HBED	
C=CCCn1cc(C(=O)N2[C@H]3CC[C@@H]2C[C@H]3NC(=O)[C@H]2CC[C@@H](C(N)=O)O2)nn1	1006247629	CRFDANMSOJOWLY-DMVVEVTLSA-N	402.455	-0.251	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)NC(=O)[C@@H]2CC(=O)N(c3ccc(C#N)cc3)C2)CC1	1327738733	FRHLCIUNDBHPPS-OAHLLOKOSA-N	419.463	-0.564	30	20	HBED	
C[C@H](C#N)CN(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCS(=O)(=O)N(C)C	1508426541	VEBRDPUVQGWEGB-OLZOCXBDSA-N	418.545	-0.333	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCO[C@@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1779064694	MDAOYRAWRQHJOF-LJQANCHMSA-N	412.508	-0.441	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)c3nccnc3C(N)=O)C2)C1	1779878192	RIRDRSNSTGMGPL-XCLFUZPHSA-N	417.466	-0.408	30	20	HBED	
CCCNC(=O)CCC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782009619	QSUMFYYMUJRGJY-FOIQADDNSA-N	407.467	-0.105	30	20	HBED	
C[C@H](NC=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C[C@@H]21	1789876663	FSIKYMUQCLMBQM-OFHBMXJRSA-N	410.471	-0.370	30	20	HBED	
CN1CCN(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2cc(C#N)c[nH]2)CC1	1798692323	GJMHZLWSFSOBBT-HGKCTWBKSA-N	400.483	-0.663	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)C#N)C2	1799680113	JUTYYMZPCVQDOD-XFMPKHEZSA-N	410.471	-0.031	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1CCC2(CC1)OCCO2	1800381927	JVMYVYIZWMGQSU-JLVBRIDZSA-N	406.435	-0.403	30	20	HBED	
CS(=O)(=O)CCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1801530042	RUPPAIFTSQMGTJ-LULJAMLKSA-N	414.528	-0.518	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@H]1CCN(C(=O)CNC(=N)N)[C@@H]1c1cccnc1	1802480235	FJUATZONLYODPD-VKRNSVOSSA-N	413.482	-0.571	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C(=O)O)ncn3)C2)C1	1830053192	GNJZCWYEDPBEEG-LJQANCHMSA-N	417.422	-0.205	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3nccnc3C)C2)C1	1831397421	XUYNXGCOPJJQAB-UZLBHIALSA-N	402.451	-0.107	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCc3ncc[nH]3)C2)C1	1831403306	ZQMJABSHZTYMEC-UZLBHIALSA-N	404.467	-0.163	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCNC(=O)C3)C2)C1	1831414516	XPLDSOOFQZPPQC-LAUBAEHRSA-N	423.510	-0.048	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)CC(N)=O)CCO2)C1	1831597910	NACUBKRODMBPKW-SIIHOXLZSA-N	401.529	-0.091	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)COCCO)C2)C1	1837400297	CEAZYIMTTMPEOR-HNAYVOBHSA-N	400.472	-0.975	30	20	HBED	
Cn1cc(CC(=O)N2CCOC[C@@]3(C2)CN(C(=O)c2cc(C#N)c[nH]2)CCO3)cn1	1838742220	ZHTGUAMUGUUTGX-HXUWFJFHSA-N	412.450	-0.067	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cncn3)C2)C1	1839224802	PHPGJEISNWHJFG-MAUKXSAKSA-N	408.459	-0.465	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CCN3C(=O)C=CC3=O)C2)C1	1840166440	JIOYRQOBSFGDPW-NRFANRHFSA-N	417.462	-0.439	30	20	HBED	
N#Cc1cc(Br)cc(S(=O)(=O)N2CCN(S(N)(=O)=O)CC2)c1	443478479	ZMONJQIFKWHYMY-UHFFFAOYSA-N	409.287	-0.169	30	20	HBED	
CCO[C@@H](C)c1noc(CN2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)n1	462941750	JXURTKYCSPGDGL-LBPRGKRZSA-N	403.443	-0.242	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)[C@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)C1=O	467673321	IPIAANDGBBWUPF-BBRMVZONSA-N	420.491	-0.068	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCCN1CCC[C@H]1C(N)=O	481758448	VEPWBOJMOGESBJ-BBRMVZONSA-N	407.496	-0.319	30	20	HBED	
Cc1nc(S(=O)(=O)NCC(=O)N2CCN(c3cc(C#N)ccn3)CC2)cn1C	510958675	CZGXMILMZMAGRF-UHFFFAOYSA-N	403.468	-0.378	30	20	HBED	
Cn1cc(S(=O)(=O)NCC(=O)N2CCN(Cc3ccccc3)[C@@H](C#N)C2)cn1	511806934	KZBYBMHIAWBJLQ-INIZCTEOSA-N	402.480	-0.065	30	20	HBED	
C[C@H](O)C[C@H]1COCCN1C(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	550222947	NCSQUYFWVBEENF-WBAXXEDZSA-N	414.462	-0.226	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCCNS(=O)(=O)c2ccccc2)cc1	567549465	WPFDNIOQPALBNP-UHFFFAOYSA-N	422.488	-0.069	30	20	HBED	
Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCCn2cnc(C#N)n2)C1	583042374	MSTBRTDQJXLIFI-CYBMUJFWSA-N	407.456	-0.028	30	20	HBED	
CS(=O)(=O)N1CCN(CCNC(=O)N2CCN(c3ccccc3C#N)CC2)CC1	608923294	OKHSMSWKZDVCML-UHFFFAOYSA-N	420.539	-0.033	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NC(=O)CCN2C(=O)[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)c1	744013716	HJGOCEFPPUDMAZ-XOUADPBQSA-N	403.416	-0.084	30	20	HBED	
CN(CC(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C#N)[C@@H]1CCS(=O)(=O)C1	758770007	KEBPVLAHJUPLQS-BFHYXJOUSA-N	400.501	-0.019	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(C(=O)C#Cc3ccc4c(c3)OCO4)CC2)CC1	761713398	PFYBPGOIQOATJV-UHFFFAOYSA-N	420.491	-0.597	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN([C@H](C)C(=O)NC2CC2)CC1)c1cc[nH]n1	770820529	BZBCFUOTDPBBPZ-CYBMUJFWSA-N	420.470	-0.495	30	20	HBED	
C#C[C@H](NCC(=O)N1CCN(C(=O)CN[C@H](C#C)[C@H]2CCCO2)CC1)[C@H]1CCCO1	775798485	JVJCEZOFRPMVOK-IYWMVGAKSA-N	416.522	-0.802	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)N2C[C@H](O)[C@H](O)C2)cc1	784912639	RVTOCEIJCUXWPE-PVDCTDQGSA-N	410.452	-0.998	30	20	HBED	
C=CCNC(=O)NC(=O)[C@@H](C)OC(=O)[C@@](C)(O)CN1C(=O)NC2(CCCC2)C1=O	789109873	GFNNOYJMCXFSLG-DIFFPNOSSA-N	410.427	-0.455	30	20	HBED	
C=CCOC[C@@H](NC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)OC	796454005	CHBOZJGKCDIHRJ-WCQYABFASA-N	401.441	-0.988	30	20	HBED	
Cn1c(=O)[nH]c(N2CCC([C@@H]3OCC[C@H]3NC(=O)C(F)(F)F)CC2)c(C#N)c1=O	1307116513	KCFFYSQIMNCVPT-NEPJUHHUSA-N	415.372	-0.002	30	20	HBED	
CC(=O)NCC(=O)N1CCCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	1472609430	PEXHEDGSTDDFKU-UHFFFAOYSA-N	421.479	-0.966	30	20	HBED	
C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)CNc3ccc(C#N)cn3)CC2)C[C@@H](C)O1	1543740330	NBAIUIVSOGUEHC-HUUCEWRRSA-N	422.511	-0.137	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C2=NNC(=O)C2)C1	1779307732	UFSRYXFMSNBGSD-FOIQADDNSA-N	418.498	-0.342	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](CC)NC(C)=O)C[C@@H]21	1783528122	HBMXBFCRZPMICR-RKNYZHJHSA-N	420.510	-0.261	30	20	HBED	
CS(=O)(=O)c1cncc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C#CC(=O)O)c1	1801987082	CLCCGTSJINYHAC-BTTYYORXSA-N	405.432	-0.175	30	20	HBED	
NC(=O)c1ncccc1C(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1804817950	ZDQBLHLJIKOXBM-IFXJQAMLSA-N	421.413	-0.017	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)c3csnn3)CCO2)C1	1831746478	VDCDQFQUBIBWEA-SFHVURJKSA-N	422.511	-0.110	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ncccn1)CCO2	1834288692	CWPOUHIJRMJWIP-FBQMEGEOSA-N	415.450	-0.595	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cn[nH]c3)C2)C1	1835677141	JAWXGQJUPNFCJQ-IBGZPJMESA-N	404.471	-0.238	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccn(C(F)F)n1)CCO2	1838038744	AQOYMJDVTLGLHL-KRWDZBQOSA-N	412.349	-0.564	30	20	HBED	
CC(=O)N(C)[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838736131	MBRPZNRYQWCYSB-VBKZILBWSA-N	417.466	-0.177	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H]4CCNC(=O)C4)C3)C2)c1	1838741790	BNDGMWOHNYBWHT-FOIQADDNSA-N	415.450	-0.517	30	20	HBED	
COc1ccccc1C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1838877519	LKFNHXZFASSHPQ-FQEVSTJZSA-N	402.403	-0.147	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(Cl)(Cl)Cl)CCO2	1839922902	BYNQYFNTRVLQCZ-CYBMUJFWSA-N	413.641	-0.099	30	20	HBED	
C[C@H](O)C(=O)N1CCO[C@]2(COCCN(C(=O)c3n[nH]c4ccc(C#N)cc34)C2)C1	1840027183	KBQVYEYOBAYPQA-RNODOKPDSA-N	413.434	-0.115	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)C(F)(F)F)C2)C1	1840164682	OZLUPRIOONRNOA-YGRLFVJLSA-N	413.418	-0.560	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)N1CCN(S(=O)(=O)c2cccnc2)CC1	409562547	MKWRJBFOONKCBN-UHFFFAOYSA-N	417.513	-0.505	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)NC[C@@H](NS(=O)(=O)N(C)C[C@H](C)C#N)C1CC1	409587124	NUJBVUSGJXMGFF-UMVBOHGHSA-N	420.561	-0.383	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CC[C@H](CN2CCOCC2)C1	460618883	KLAFJRGYAPIVJC-QGZVFWFLSA-N	423.477	0.567	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@H]1CCC[C@@]12NC(=O)NC2=O	482502441	KZVRSZNSMSJTJB-WHWRDJHUSA-N	419.463	-0.280	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCC(O)(CN3CCOCC3)CC2)CC1	501102091	UJPKGHHDVKECJN-LJQANCHMSA-N	407.559	-0.162	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N(C)c2ccccc2C(=O)OC)c1=O	514734176	YKEVZRQYXXQHHK-UHFFFAOYSA-N	414.418	-0.007	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCCC[C@H]2CCNS(C)(=O)=O)C1=O	524652307	UTNLDHDIIAAYLT-LBPRGKRZSA-N	400.457	-0.716	30	20	HBED	
CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)NCC(=O)NCC#N)c1	557722913	WBLSFMNTJTXZME-UHFFFAOYSA-N	409.468	-0.797	30	20	HBED	
CNS(=O)(=O)c1cccc2c1CCN(S(=O)(=O)N1CCO[C@@H](C#N)C1)C2	560069194	DOYLHIAWQGMLJQ-ZDUSSCGKSA-N	400.482	-0.578	30	20	HBED	
Cn1c(N2CCN(C(=O)COc3ccc(F)cc3)CC2)c(C#N)c(=O)n(C)c1=O	603855646	WZTDHYLOUCXOCB-UHFFFAOYSA-N	401.398	-0.178	30	20	HBED	
COCC(=O)NC1CCN(C(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	610799022	NJVAGXIFLXFSOM-ZDUSSCGKSA-N	408.480	-0.021	30	20	HBED	
Cn1cnc(S(=O)(=O)NCC(=O)O[C@@H]2CCN(c3sccc3C#N)C2=O)c1	756454054	YGATURMEKYINCX-LLVKDONJSA-N	409.449	-0.020	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)Nc2cc(C(=O)OC)ccc2C)CC1	761031092	NDTJFUVMRDMPAX-UHFFFAOYSA-N	408.480	-0.195	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CCS(=O)(=O)c2cccc(OC)c2)CC1	761032149	FWJFDKBNPBFXLI-UHFFFAOYSA-N	401.510	-0.446	30	20	HBED	
C#C[C@H](NCC(=O)N(CCOC)c1c(O)nc(=O)n(CC(C)C)c1N)[C@@H]1CCCO1	775793125	VJQAICAQOCZKLK-GJZGRUSLSA-N	421.498	-0.063	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)NCCC(=O)N1CCN(c2ncccn2)CC1	783206913	UAYYMEZVRJIYPE-UHFFFAOYSA-N	410.500	-0.585	30	20	HBED	
C#CCn1ccc(CN(CCOC)S(=O)(=O)CCCS(=O)(=O)N(C)C)n1	788695431	NGUSPQBBJVPPJA-UHFFFAOYSA-N	406.530	-0.424	30	20	HBED	
CC(=O)N1CCN(c2ccc(CNS(=O)(=O)N3CCO[C@H](C#N)C3)cc2)CC1	800122671	AJBZDVMZEQJOPF-GOSISDBHSA-N	407.496	-0.086	30	20	HBED	
C#CCN=c1nc(N2C[C@H](C(N)=O)CC[C@@H]2C)[nH]c(N2C[C@H](C(N)=O)CC[C@@H]2C)n1	804357880	NCTKFEFJORWINT-BYNSBNAKSA-N	414.514	-0.481	30	20	HBED	
CCN1CCC[C@H]1CN1C[C@@H](C(=O)NCCn2cc(C#N)c(O)nc2=O)CC1=O	1557601737	XYAGKTDRVSBWAG-ZFWWWQNUSA-N	402.455	-0.730	30	20	HBED	
N#C[C@H]1CN(c2nnc(CN3CCCC3=O)n2C[C@H]2CCS(=O)(=O)C2)CCO1	1771539266	SFOIERJNNNGAOG-KGLIPLIRSA-N	408.484	-0.436	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)CCNC(=S)NC)C2)C1	1779035309	DVUAHZVRBSILSP-PHWHVTFISA-N	423.539	-0.841	30	20	HBED	
O=C1CC(C(=O)N2CCO[C@@]3(CCN(C(=O)/C=N/O[C@H]4CCCCO4)C3)C2)=NN1	1779103041	MGTSKDMOJYWQTI-KFHPEUNCSA-N	407.427	-0.779	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)Cn2ccncc2=O)C1	1781481876	DQEGMRCAQADBKM-CSODHUTKSA-N	416.478	-0.205	30	20	HBED	
CCNC(=S)NCC(=O)N1CC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1782642748	HXTGYGRQJINDFM-IBGZPJMESA-N	424.571	-0.418	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(CCN(C(=O)[C@@H]4CCCS4(=O)=O)C3)C2)c1	1782958613	GTDLLYPPPAEJNV-MAUKXSAKSA-N	406.464	-0.093	30	20	HBED	
C=CCOCCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3C(=O)CNC3=O)[C@H]2C1	1784950440	MFHFOYSKXDVWNU-JYJNAYRXSA-N	422.482	-0.499	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCC(=O)N1C)C2	1792489695	IZSNQDHGEWBZKF-KZLDMQBHSA-N	404.467	-0.945	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](S)C(C)C	1793380126	IRXUFHSGIXEOJT-RMEBNNNOSA-N	421.585	-0.142	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CC(=O)Nc1cc(C)on1	1796418142	RFHZACLPXYOKDW-BKEDOTJMSA-N	418.450	-0.060	30	20	HBED	
N#CC1(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CS(=O)(=O)N2CCCC2)CCC1	1796440336	RMQCHRCTMUOJLU-SCAQPMJSSA-N	424.523	-0.305	30	20	HBED	
N#Cc1c[nH]c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@H]2CCCS2(=O)=O)C3)c1	1798694842	NDZGYVNSNZXGKD-OCVGTWLNSA-N	406.464	-0.333	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1837385666	DSMQNLGSAIKMAX-FOIQADDNSA-N	421.498	-0.156	30	20	HBED	
N#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)COc1ccc(O)nn1)CCO2	1839668903	UZDQDRGPUZUMEQ-GOSISDBHSA-N	405.411	-0.679	30	20	HBED	
CC(=O)NCCC(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1839884667	BBVJOCUCJNGIDV-CCULFSDZSA-N	423.514	-0.559	30	20	HBED	
CNS(=O)(=O)CCNC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	439070346	MMHLCXYEKSZVRV-UHFFFAOYSA-N	415.497	-0.877	30	20	HBED	
Cn1c(=O)c2cc(NC(=O)C(=O)NCCc3cccc(C#N)c3)cnc2n(C)c1=O	440117238	IDLNHJLRFGWQIQ-UHFFFAOYSA-N	406.402	-0.199	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@]2(C1)NC(=O)NC2=O	447748524	XZJMVJYVHINTKV-APPDUMDISA-N	405.436	-0.574	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(S(=O)(=O)c1ccc(F)cc1C#N)C2	466740345	ZVRVCMHJZXZGSD-UHFFFAOYSA-N	408.415	-0.652	30	20	HBED	
Cc1ccc(S(=O)(=O)N2CCO[C@@H](C#N)C2)cc1S(=O)(=O)N1CCOCC1	481066153	ADZHMWAMTCAYSM-AWEZNQCLSA-N	415.493	-0.071	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN[C@@H](C(=O)N3CCOCC3)C(C)C)CC2)o1	538260233	YJMYZAGEGSMUTA-GOSISDBHSA-N	418.498	-0.024	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCc2ccc(N3CCOCC3)nc2)C1=O	550555969	WLGFITYGDOMOAS-MRXNPFEDSA-N	401.467	-0.220	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)C(=O)N3CCO[C@]4(CCOC4)C3)C2=O)cc1	580596569	XYBDXSKNZZKYNE-LAUBAEHRSA-N	412.446	-0.207	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2ccc(OC)c(S(=O)(=O)NC)c2)CC1	729257096	QUBFNMDFOTZUFS-UHFFFAOYSA-N	422.507	-0.499	30	20	HBED	
COCc1ccc(C=c2sc(=C(C#N)C#N)n(CCNS(C)(=O)=O)c2=O)cc1	742144031	QUHLPJDKNLVWOE-UHFFFAOYSA-N	418.500	-0.368	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CC[S@@](=O)c2ccc3c(c2)OCCO3)CC1	746215797	PZFFHUJLSRQMMD-GDLZYMKVSA-N	419.503	-0.151	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@@H]2Nc3ccccc3S(=O)(=O)N2)CC1	749986935	MGPWXASOBKNLPO-QGZVFWFLSA-N	405.480	-1.000	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCSC[C@@H]1S(C)(=O)=O)c1cc[nH]n1	772300223	OCYWRPZWWJKPML-NSHDSACASA-N	404.470	-0.360	30	20	HBED	
CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	792637481	GPUDNQURJZEYFZ-CWTRNNRKSA-N	418.454	-0.190	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)N2CC[C@@H](C(N)=O)C2)c1	918429857	JYLHCKOECCIVOF-DMJQWXIHSA-N	421.479	-0.228	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2cscn2)c(=O)n1CCOC	918729095	CIQJPAYDXFRVEE-UHFFFAOYSA-N	408.505	-0.332	30	20	HBED	
C#CCN1CCC[C@H]1C(=O)N1CCC(O)(CNC(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)CC1	1074627784	RXNLXSYVVJSUAB-SGYMCOKNSA-N	401.507	-0.023	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCO[C@@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1	1779139166	PMWORELBQXBDMD-ZYPDDKLUSA-N	420.466	-0.321	30	20	HBED	
N#Cc1cccc(C(=O)N2CC[C@@]3(CN(C(=O)CN4CC(=O)NC4=O)CCO3)C2)c1	1780593298	YMAOESZDVFJDNC-HXUWFJFHSA-N	411.418	-0.446	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CC[C@]2(CN(C(=O)[C@@H](C)S)CCO2)C1	1784374429	UKMMZHZTAAPKOL-CDHAZOANSA-N	409.512	-0.395	30	20	HBED	
COc1ccc(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C(O)O)C[C@@H]32)c(C#N)c1	1789839878	QHXFYCTVWXJUJT-JQFCIGGWSA-N	403.435	-0.600	30	20	HBED	
C#CCCCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](O)N3CCOCC3)C[C@@H]21	1791440518	QNBZXAAFDUDXER-JPLJXNOCSA-N	407.511	-0.190	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCn3cncn3)[C@H]2C1	1791517394	TZGMCLRLYHAUNB-SRMUPAJBSA-N	416.482	-0.494	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C#N)c[nH]1)C2)N1CCN(C)CC1	1799184972	UNGCEJGMAQUDQV-RMRDIRSESA-N	414.510	-0.275	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1CCc2nc(NC(=O)CNC(=O)C(F)(F)F)sc2C1	1826146198	PJVHHIGFAWGRTB-SSDOTTSWSA-N	418.353	-0.178	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830050525	STCXNARTYGZEEN-KKHYBRAUSA-N	404.467	-0.149	30	20	HBED	
Cc1cccc(CC(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)n1	1830922888	OUNFPMOOMGVKFF-FQEVSTJZSA-N	401.419	-0.523	30	20	HBED	
NC[C@H](N)C(=O)NC1CCN(C2CCN(C(=O)C/N=C/c3ccco3)CC2)CC1	1835066508	YWEVGLDQBQYWKO-XNQWGTPPSA-N	404.515	-0.444	30	20	HBED	
COCCOCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)ON=C(C)C)C2)C1	1835245318	NGKBYEPLJMKDNW-QFBILLFUSA-N	415.487	-0.093	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCOC3)C2)C1	1835680785	LSGMDUJPRMXEDK-OXQOHEQNSA-N	408.499	-0.239	30	20	HBED	
Cc1nn[nH]c1C(=O)N1CCOC[C@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837562206	HQZWEUJOYLJXQV-SVRLSDIQSA-N	416.438	-0.105	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1839845368	NNPHPQYHSUCMQR-FOIQADDNSA-N	405.451	-0.420	30	20	HBED	
CS(=O)(=O)CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840815795	HXAGGQGILJUGJU-GOSISDBHSA-N	413.496	-0.429	30	20	HBED	
O=C1NC(=O)[C@H](CC(=O)N2CC3(CCCN3C(=O)/C=N/O[C@H]3CCCCO3)C2)N1	1844299454	XFFWTYGZGMPWGL-DFTVGVHOSA-N	407.427	-0.683	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)N(C)C[C@@H](C)C#N)CC2)C[C@@H](C)O1	409591770	NZKRVJJBCQUHGF-SOUVJXGZSA-N	423.561	-0.706	30	20	HBED	
COCCO[C@H]1C[C@H](CO)CN(C(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)C1	447463066	RWHKGNZFNBMJHO-ZFWWWQNUSA-N	407.471	0.321	30	20	HBED	
CC(C)C(=O)N[C@@H](CO)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	485577452	BOXDSCPHUIBCPJ-HNNXBMFYSA-N	408.480	-0.476	30	20	HBED	
CC(C)CCNS(=O)(=O)c1ccc(NC(=O)C(=O)NCC(=O)NCC#N)cc1	508983387	XPBRTXDEMBMICU-UHFFFAOYSA-N	409.468	-0.295	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C)cc2C)c(=O)n1CC(N)=O	524281193	LKEZGIIEIBGIRH-UHFFFAOYSA-N	414.487	-0.722	30	20	HBED	
Cn1cc(N2CC[C@H](NC(=O)CNS(=O)(=O)c3cccc(C#N)c3)C2=O)cn1	582331449	PVIYDPHWUVHDBM-HNNXBMFYSA-N	402.436	-0.508	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN([C@H](C)C(=O)NC2CCCC2)CC1)[C@@H]1CCCO1	809309631	OBNTVDBBYUZNLW-NJAFHUGGSA-N	404.511	-0.125	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NCCC#N)c2)CC1	849202724	MZCSFIXIIJLUJO-UHFFFAOYSA-N	422.463	-0.274	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)Cn1c(=O)oc2cc(S(N)(=O)=O)ccc21	918575446	LWLHWUQRMSTGMC-UHFFFAOYSA-N	416.419	-0.263	30	20	HBED	
Cc1oc(NC(=O)[C@H](C)N2CCN([C@@H]3CS(=O)(=O)C[C@@H]3O)CC2)c(C#N)c1C	1116428889	ZSYOIVKXNGFLLJ-MAZHCROVSA-N	410.496	-0.129	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)N2CC(CNC(=O)C(F)(F)F)C2)cc1	1302886169	LPAXWRQGFLZLOI-UHFFFAOYSA-N	404.370	-0.027	30	20	HBED	
CO[C@]1(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCO[C@H](C#N)C2)CCOC1	1315273675	WKMVHVHSWWPPDT-ZENOOKHLSA-N	414.488	-0.577	30	20	HBED	
N#C[C@H](C(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1)C(=O)N1CCS(=O)(=O)CC1	1342584967	SHWOSKHIMUGWCU-DZGCQCFKSA-N	404.448	-0.604	30	20	HBED	
N#C[C@H]1CN(c2nnc(-c3cnccn3)n2CCN2CCCS2(=O)=O)CCO1	1521130498	XJJYXXZADMYAKB-ZDUSSCGKSA-N	404.456	-0.501	30	20	HBED	
C#CCCCC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H](O)N2CCOCC2)C1	1779418459	SZFKAQGQTPJHFQ-DUXKGJEZSA-N	407.511	-0.046	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCO[C@@]2(CCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1780335130	OGOPCTWRWJLUMS-RDTXWAMCSA-N	405.411	-0.606	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CSCC(=O)OC)[C@H]2C1	1784510760	JLSCZSNDCPBJKG-VGWMRTNUSA-N	412.508	-0.089	30	20	HBED	
C=CCOCCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@@H]3NC(=O)NC3=O)[C@H]2C1	1785150091	XUZMSTOZRVXJSR-VGWMRTNUSA-N	422.482	-0.453	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(O)nc(O)n3)[C@H]2C1	1787435867	ZJBFWNIUKNSPDQ-OSFYFWSMSA-N	404.423	-0.481	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C[C@@H]4NC(=O)NC4=O)C[C@@H]32)c1	1789343265	YZROGLJKFLBXBS-JURCDPSOSA-N	414.422	-0.922	30	20	HBED	
NC(=O)CCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC3(O)CCCCC3)C[C@@H]21	1790851855	APKLTZJYSXZOIH-ULQDDVLXSA-N	405.495	-0.070	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)n3cnnn3)[C@H]2C1	1791687452	LHDHANXBMGFARK-VGWMRTNUSA-N	420.470	-0.277	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](CCN)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CC#N)C2	1795582926	FKRPBDDVDKHPEA-HLPPOEQASA-N	409.487	-0.268	30	20	HBED	
C[C@@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc2n(n1)CCCNC2=O	1797325576	WESQOSJIBQRZJQ-MCYUEQNJSA-N	407.496	-0.462	30	20	HBED	
C#CCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](COC(C)=O)OC(C)=O	1797793457	OQUOCZKCIHDLJS-SFNKJDCFSA-N	408.451	-0.126	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(CO)on1	1798730967	YTAOGMGMYMEUQS-YWVIFJGQSA-N	405.455	-0.348	30	20	HBED	
CN1CCN(C2(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)C#CC3CC3)C4)CC2)CC1	1799190721	ZYBSKEIUPVCCBC-OPVJXMOQSA-N	400.523	-0.231	30	20	HBED	
C#CCCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(=O)n3[nH]cnc3n1)C2	1801165416	NIZBBIURGRRSEU-ZSBFGKGUSA-N	412.450	-0.186	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=C/c1cnccn1	1801444182	LPGWOWTZDFHHOU-PYTDSYFNSA-N	411.462	-0.062	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CN1CCOC1=O)CCO2	1831013697	SQORKCMMDLBPFE-SFHVURJKSA-N	413.496	-0.186	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc(O)nc3O)C2)C1	1831425311	STGLWLQFHNNBNZ-YJYMSZOUSA-N	422.438	-0.451	30	20	HBED	
CC#CC[C@@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C(O)O)C2)C1)c1ccccc1	1837611198	CSCNIWLVEMZPPA-GCJKJVERSA-N	416.474	-0.049	30	20	HBED	
COc1cc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)ccn1	1837980503	DEKHKVVPYOSHQJ-IBGZPJMESA-N	403.391	-0.752	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CCCN(C)C3)CCO2)C1	1839063820	YDTAIOFEHLBSDI-DBXWQHBBSA-N	407.511	-0.177	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3noc4c3CCCC4)C2)C1	1840041684	BTTPXSOSBUBPIQ-HXUWFJFHSA-N	417.418	-0.289	30	20	HBED	
N#CCc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1	1840043582	HMARAHBDKUSEIV-NRFANRHFSA-N	411.414	-0.089	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CCCC23CN(C(=O)C[C@H]2NC(=O)NC2=O)C3)c1	1844725360	IZUIBNHHWUGLAI-OAHLLOKOSA-N	411.418	-0.018	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](CCO)C(=O)N1CC2(CCCN2C(=O)C#CC(=O)O)C1	1846194511	KZLNAXXBNTYVMS-ZDUSSCGKSA-N	409.439	-0.447	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)CCO1	410125920	RVGWFRDHEVMWTF-OAHLLOKOSA-N	409.424	-0.178	30	20	HBED	
N#Cc1ccc(Cn2cnc(NC(=O)C(=O)N[C@H](CO)Cc3ccc(O)cc3)n2)cc1	461786130	MCOSNJOTMOOYPA-KRWDZBQOSA-N	420.429	0.562	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N(C)CCNS(=O)(=O)c2ccc(C)cc2)C1=O	464582189	UOFDNSKDSICYRM-UHFFFAOYSA-N	422.463	-0.291	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)N1CCC[C@@]3(CCCCO3)[C@@H]1C#N)c(=O)n2C	505840090	WKTAVDXYUQMRLO-DJJJIMSYSA-N	400.439	-0.112	30	20	HBED	
COC[C@@H](NC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1)[C@@H]1CCCO1	558353758	LKDFSUKOFLYWJP-CVEARBPZSA-N	404.471	-0.441	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)N2CCN(c3ncnc4c3cnn4C)CC2)CC1	573751262	QCIREZUITOPRGY-UHFFFAOYSA-N	412.498	-0.222	30	20	HBED	
C[C@@H](CS(C)(=O)=O)N(C)C(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	588868886	VNTFJXMHTULOFX-XJKSGUPXSA-N	420.491	-0.333	30	20	HBED	
CC(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N	756889032	YNZAPRYLFDRACZ-RBSFLKMASA-N	407.471	-0.011	30	20	HBED	
N#CCN1CCC(OC(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)CC1	770776948	QMNGTHWOCCBFBU-UHFFFAOYSA-N	406.464	-0.048	30	20	HBED	
COC(=O)CN1CCN(C(=O)C[C@@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1	789909548	UDCRHQJIXUNOCE-CYBMUJFWSA-N	408.480	-0.179	30	20	HBED	
C#CCNc1nc(NC[C@H](O)c2cnn(C)c2)nc(NC[C@H](O)c2cnn(C)c2)n1	804504897	TUOPSVNQNQOUKF-GJZGRUSLSA-N	412.458	-0.325	30	20	HBED	
C#CCN(C)CCCNC(=O)C(=O)Nc1cnn(CC(=O)N2C[C@@H](C)O[C@H](C)C2)c1	815860035	VEIMKMBQAPLGIK-HZPDHXFCSA-N	418.498	-0.471	30	20	HBED	
C[C@H](C#N)CN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCNS(C)(=O)=O	1750076394	MTGCFRDVWCGUSU-VXGBXAGGSA-N	404.518	-0.675	30	20	HBED	
O=C1CC[C@H](C(=O)N2CCO[C@]3(CCN(C(=O)/C=N/O[C@H]4CCCCO4)C3)C2)CN1	1779098599	KIYOFXWIAZESIP-RYRQVHSJSA-N	422.482	-0.129	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N1CCO[C@]2(CCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1779100295	UKGWLTZLGCTNLE-OBUJQTSCSA-N	410.471	-0.143	30	20	HBED	
C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC)CCO2	1783055760	XGQUKNNIWZRORB-QRWLVFNGSA-N	423.466	-0.094	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](CC)NC(N)=O)C[C@@H]21	1783531310	OUSNIQKNWOUHBF-QIEWPSKMSA-N	421.498	-0.729	30	20	HBED	
CNC(=O)CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC3(O)CCCCC3)C[C@@H]21	1784410511	ILUKYSLXEZMUPO-ULQDDVLXSA-N	405.495	-0.199	30	20	HBED	
O=C(C/N=C/c1ccco1)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3cncn3)C[C@@H]21	1788677806	ACOICKMEJUIBOB-CTPKMYQWSA-N	400.439	-0.030	30	20	HBED	
O=C(C#CC1CC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1cccc([N+](=O)[O-])c1=O)C2	1793261904	IBJARORKUMEXHR-CCWDJLKJSA-N	414.418	-0.241	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)N1CCN(C)CC1)C2	1793345177	KGGLBXXJHBPJFR-IEWDOMPSSA-N	406.527	-0.750	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)NC(=O)NCC	1797700495	NSDJRPKVLGDCTP-PNBKFKSVSA-N	424.498	-0.207	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=C(\C)NC(C)=O	1800170709	SDFVKYPRGVUOLV-PHKPEQCXSA-N	404.467	-0.526	30	20	HBED	
C[C@@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(=O)nc3cccnn13)C2	1800986469	VMZUFTBZEDCIOM-LSSIXWDNSA-N	403.464	-0.389	30	20	HBED	
C[C@@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1cccc([N+](=O)[O-])c1=O)C2	1800987127	IKWSXQNAVCHUIQ-MCYUEQNJSA-N	410.452	-0.336	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@H]1CCN(C(=O)CN2CCNC2=N)[C@H]1c1cccnc1	1803542513	GNNMXPAFDLTOOJ-SUMDDJOVSA-N	412.494	-0.034	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CS(=O)(=O)CC)CCO2)C1	1831332967	RABUCPUGZLFQDV-QAPCUYQASA-N	418.512	-0.531	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)nc(O)n3)C2)C1	1832453223	RMVHCYDXCPPLBL-GOSISDBHSA-N	424.479	-0.123	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccnnc3)CCO2)C1	1834025340	QCJNYVNYSBEFOK-FQEVSTJZSA-N	416.482	-0.172	30	20	HBED	
N#CCC(=O)N1CCO[C@@]2(COCCN(C(=O)/C=C/C(=O)NCc3ccco3)C2)C1	1834760660	GPBNJGHGYHSUSZ-WUUFJKRQSA-N	416.434	-0.178	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC1CCN(C2CCN(C(=O)Cn3cnnn3)CC2)CC1	1835712925	LGVBSWREGQFSHQ-QGZVFWFLSA-N	419.530	-0.182	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)CCC(N)=O)C3)C2)c1	1838908427	ZVHXGIRDPJHASU-FQEVSTJZSA-N	400.435	-0.106	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)Cn4cncn4)C3)C2)cc1	1838949944	FUJACUBOMPTDQU-FQEVSTJZSA-N	410.434	-0.080	30	20	HBED	
CCC(=O)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1839830675	ZJGBXVRIJUZGGC-ZMNJEPIRSA-N	411.455	-0.049	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccnn3)C2)C1)C(F)(F)F	1839892332	HUVMMJYIZJPHOK-HNNXBMFYSA-N	403.361	-0.147	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CC2(CCCN2C(=O)/C=N/O[C@H]2CCCCO2)C1	1844301347	IOSLSRRKIALYCJ-DXTMGYRDSA-N	410.471	-0.130	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)Nc2cccc(CN3C(=O)CNC3=O)c2)C1=O	440260027	MRRNNDCYLHHZLT-OAHLLOKOSA-N	413.434	-0.078	30	20	HBED	
C[C@H](C(=O)NC1CCCC1)N1CCN(C(=O)C(=O)Nc2ccn(CCC#N)n2)CC1	444566115	CEFOJETYPRAAJO-OAHLLOKOSA-N	415.498	0.327	30	20	HBED	
CN(C)C(=O)Cn1ccc(NC(=O)C(=O)N2CCN(Cc3ccccc3)[C@H](C#N)C2)n1	444586929	SMHCSNIDBLUQIM-QGZVFWFLSA-N	423.477	0.146	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN3C(=O)C(=O)NC[C@@H]3C2)cc1C(F)(F)F	476422450	GOCNGRXCOJXPLC-SNVBAGLBSA-N	402.354	-0.092	30	20	HBED	
COC(=O)CN(CC#N)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	610150587	LEKSGBHDYZPNHJ-UHFFFAOYSA-N	417.465	-0.605	30	20	HBED	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)cc1	642048057	RHPWRDXUVGRHMM-UHFFFAOYSA-N	416.525	-0.285	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cnn(CC(=O)NC3CCCC3)c2)CC1	772081962	VLDVRXSCQSINNO-UHFFFAOYSA-N	400.483	-0.551	30	20	HBED	
Cn1cc(-c2noc(CC/N=C3/NS(=O)(=O)c4ccccc43)n2)c(O)nc1=O	904838483	HHEYZVYFNOKMMA-UHFFFAOYSA-N	402.392	-0.183	30	20	HBED	
N#C[C@@H]1CN(c2nnc(C(=O)N3CCCC3)n2CC(=O)NCC(F)(F)F)CCO1	1731187042	WTMYHJVBVISFSS-LLVKDONJSA-N	415.376	-0.079	30	20	HBED	
CN(CC(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1)C(=O)OC(C)(C)C	1783561221	KNSHUKUJCIVQFT-LJQANCHMSA-N	409.439	-0.229	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(CCN(C(=O)CCn3ccnn3)C2)C1	1784529502	IGJQCARROLDRBH-LJQANCHMSA-N	403.487	-0.220	30	20	HBED	
CN1CCN(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)c4cc(C#N)c[nH]4)C[C@@H]32)CC1	1788193642	WLXAORJLOQGRRJ-LNLFQRSKSA-N	414.510	-0.273	30	20	HBED	
NC(=O)CCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@H]3CCCCO3)C[C@@H]21	1790851968	IDKXRKCFCWNMIN-KUXRRWLESA-N	410.471	-0.239	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ccc(-n4cccn4)nc3)C[C@@H]21	1791076611	BGOKCQWHLDZNSK-ULQDDVLXSA-N	423.429	-0.051	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CN1C(=O)C=CC1=O)C2	1796046780	SYYYYKUXVJAEBO-QDMKHBRRSA-N	401.467	-0.169	30	20	HBED	
O=C(CCN1CCOC1=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1797167177	LEIIPUYJOORVCT-WIDXJYJSSA-N	421.498	-0.110	30	20	HBED	
C#CCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)NC(=O)c1cnccn1	1797871542	ZTQNPOFGQVPEOC-GGXPGOJBSA-N	413.478	-0.012	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc(C#N)cc1	1798922313	LSQMAEPVTGLKFL-KYHPRHEASA-N	416.434	-0.174	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCNC(=O)C1)C2	1799306861	PLZCVIGLRXDACL-AFIMGQEJSA-N	407.467	-0.388	30	20	HBED	
C=CCC(F)(F)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CC(=O)NC1=O)C2	1800543208	SDHIBVLFUGUBPD-GNXNZQSNSA-N	400.382	-0.661	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@@H]1C1CCN(C(=O)[C@@H](O)N2CCOCC2)CC1	1831671518	QOLIKBLKRZWLIE-OXQOHEQNSA-N	407.467	-0.655	30	20	HBED	
C#CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)[C@@H](N)CCC(N)=O)CC2)CC1	1833464718	PBCHKOQPFRYGAD-QAPCUYQASA-N	421.542	-0.811	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cn(C)cn1)CCO2	1834448128	HSSKHVLZPVJEKX-HXUWFJFHSA-N	420.466	-0.001	30	20	HBED	
C=CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(=O)nc3cccnn13)CCO2	1838503278	MCQFLCFLJPONDM-FQEVSTJZSA-N	413.434	-0.264	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(C)[nH]n1)CCO2	1838653609	MGHSICAYMYLHHD-BBIZLLLXSA-N	417.466	-0.353	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCC(=O)N3)C2)C1	1839223792	IMNFOTKWQWNXAU-CLCXKQKWSA-N	410.471	-0.478	30	20	HBED	
CCNC(=S)NCC(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1839652436	DZKASPKJBDKMPZ-GOSISDBHSA-N	411.528	-0.523	30	20	HBED	
C[C@H](Cn1cccn1)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840040916	FLALBFPRTXTYCA-DNVCBOLYSA-N	404.423	-0.936	30	20	HBED	
Cc1noc(C)c1CC(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041104	QQAYZNSUPORALO-LJQANCHMSA-N	405.407	-0.622	30	20	HBED	
Cc1nc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@H](C)S)CCO3)c(=O)[nH]c1C	1840159050	VSBBBMPKGOZSST-SCLBCKFNSA-N	410.496	-0.225	30	20	HBED	
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCO[C@H](C#N)C3)CC2)cc1	436133040	VBPWNYNONTXRCO-QGZVFWFLSA-N	420.491	-0.054	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N[C@@]3(C#N)CCOC3)cc2)CC1	478636258	BSXLOWWGEBJGDF-GOSISDBHSA-N	406.464	-0.048	30	20	HBED	
CNS(=O)(=O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	508252222	NSWOJOZYYDVBAN-LBPRGKRZSA-N	414.509	-0.235	30	20	HBED	
C=C(C)CN1CCC(NC(=O)C(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)CC1	517328668	JNSJJYNMBUHOJX-UHFFFAOYSA-N	414.466	-0.273	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)N1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21	540746426	XXFTYCXTPAJFPE-INIZCTEOSA-N	416.434	-0.942	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)N1CCN(C(=O)[C@H](C)O)CC1	543272851	OMEUNWGWGOOMKL-ZDUSSCGKSA-N	404.423	-0.426	30	20	HBED	
Cc1cnn(C)c1C=c1sc(=C(C#N)C(=O)C(C)C)n(CC(=O)N(C)C)c1=O	671654177	UZCCKYDGOPWVIG-UHFFFAOYSA-N	401.492	-0.232	30	20	HBED	
N#C[C@H](C(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1)C(=O)N1CCS(=O)(=O)CC1	732908528	NUQZLXQWTNXRGA-UKRRQHHQSA-N	417.447	-0.928	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN(C(=O)[C@@H]2CCCN2C)CC1)c1cc[nH]n1	772392019	YFVRSJVBGDAOLN-HNNXBMFYSA-N	420.470	-0.542	30	20	HBED	
COc1cc(C#N)ccc1C(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	1629830513	YPPZUOGOUVLWIC-UHFFFAOYSA-N	407.496	-0.183	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1778956075	ZCWZFYFXMQMPOS-FOIQADDNSA-N	422.530	-0.194	30	20	HBED	
Cn1ccc(=O)cc1C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782013307	CQPISPXKZCLECS-OXQOHEQNSA-N	401.419	-0.399	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=C(/C)C(=O)O)C[C@@H]21	1783535514	LHNLZUTZSPLUMQ-TUHBLZDZSA-N	405.451	-0.145	30	20	HBED	
C[C@H](NC(=O)c1ccccc1)C(=O)N1CCO[C@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783568494	YEIDNNQXQMXDEN-BTYIYWSLSA-N	413.430	-0.277	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCS(C)(=O)=O)C[C@@H]21	1784481693	UTGLMXSGOTXSFX-VGWMRTNUSA-N	400.497	-0.561	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3ccccc3-n3nccn3)[C@H]2C1	1790167863	JPXXDKPDJFKJAT-ZVZYQTTQSA-N	423.429	-0.051	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCC(=O)N3CCCC3)C[C@@H]21	1791072353	DXOYDWCSWGBHMF-JYJNAYRXSA-N	405.451	-0.543	30	20	HBED	
CC(C)[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](O)N1CCOCC1	1797801642	FSWMTCWJRPYWKT-DTFBLWLJSA-N	401.529	-0.819	30	20	HBED	
N#CCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1cccc([N+](=O)[O-])c1=O	1800281401	GWBLDQRFRWUTFO-FVCICTRLSA-N	403.395	-0.350	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CCC(=O)NC1)CCO2	1829946875	SRWUEUBNTZOXIG-HNAYVOBHSA-N	411.524	-0.112	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)n(C)n3)C2)C1	1831386168	ASXOEBVJBUCOTF-LIRRHRJNSA-N	406.439	-0.766	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@](C)(O)C(F)(F)F)C2)C1	1831387926	UCJVIRDODSJIGJ-COXVUDFISA-N	422.400	-0.206	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)CCN4CCOCC4)CCO3)C2)CCC1	1835448746	NUSYVLAYUBBYEQ-OAQYLSRUSA-N	420.510	-0.141	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCOC3)C2)C1	1837447826	ULGNYHMRYCWQKS-MAETVRKBSA-N	408.499	-0.049	30	20	HBED	
COC(OC)C(=O)N1CCOC[C@@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837560161	QVNJFRCZPUBCDC-DKLCPLSMSA-N	409.439	-0.226	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCCC12CN(C(=O)CNCP(=O)(O)O)C2	1842919750	VITURGSPSDHRPI-UHFFFAOYSA-N	401.404	-0.804	30	20	HBED	
O=C(c1cc(=O)n2[nH]cnc2n1)N1CC2(CCCN2C(=O)C#CC2(O)CCCCC2)C1	1844282458	SUNFBCVNCAGTAD-UHFFFAOYSA-N	424.461	-0.067	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC12CN(C(=O)[C@@H]1CCc3nc(O)nc(O)c3C1)C2	1846194967	LXHAJJUYSFEZAW-LLVKDONJSA-N	400.391	-0.716	30	20	HBED	
CN(CC(=O)NC[C@@H]1CCC[C@]12NC(=O)NC2=O)S(=O)(=O)c1ccc(C#N)cc1	465373750	TWQIIXLUVJNONP-UGSOOPFHSA-N	419.463	-0.327	30	20	HBED	
Cc1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(=O)N2CCO[C@@H](C#N)C2)cc1C	484745138	WVSSXJMFSLZDAQ-GOEBONIOSA-N	408.480	-0.033	30	20	HBED	
CN(C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)[C@@H]1CCN(S(C)(=O)=O)C1	557437999	GIWJTORFPPKXEY-CQSZACIVSA-N	414.509	-0.329	30	20	HBED	
CCCNC(=O)CN1CCC(NC(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	562060776	LJBAZNDLKVGSFN-UHFFFAOYSA-N	421.523	-0.057	30	20	HBED	
CCn1cc(-n2c(=C(C#N)C(=O)NC)sc(=Cc3cccc(OC)n3)c2=O)cn1	563849693	QMDAYSJLOADQRE-UHFFFAOYSA-N	410.459	-0.232	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H](c2ccccc2)N(C)C)CC1	568115183	VMTKEMVJHPYDJW-SFHVURJKSA-N	401.511	-0.148	30	20	HBED	
Cn1c(N2CCC(C(=O)NCCCN3CCOCC3)CC2)c(C#N)c(=O)n(C)c1=O	610210579	JRLQFWMTMZEKSO-UHFFFAOYSA-N	418.498	-0.989	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)Nc2ccccc2C(=O)OC)C1=O	726043612	OVUKWKUQDXETRP-UHFFFAOYSA-N	403.347	-0.068	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CNC(=O)c2cc(-c3ccccc3)on2)CC1	728530468	GUMCJYAAULCRCO-UHFFFAOYSA-N	409.446	-0.035	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)NC(=O)Nc2ccc3c(c2)OCO3)CC1	728572465	FSIURCSFXYNROK-UHFFFAOYSA-N	401.423	-0.570	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)N(CC)CC(=O)NCc2cccs2)CC1	728573730	TWDMDOITKASALC-UHFFFAOYSA-N	419.551	-0.420	30	20	HBED	
N#Cc1ccc(NCCNC(=O)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1	729592303	JEFSWGMWQMSIFO-UHFFFAOYSA-N	413.438	-0.632	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)CNC(=O)c3ccccn3)CC2)o1	740338170	PIQRMLMDNBENNC-UHFFFAOYSA-N	412.406	-0.129	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCC(N3CCCCC3=O)CC2)c1=O	763226000	SVELNPMYYZAVAU-UHFFFAOYSA-N	403.483	-0.022	30	20	HBED	
CC1(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)COC1	782391842	FGHRSZNJDVQGRW-UHFFFAOYSA-N	407.448	-0.029	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(CC(=O)NCCOC)CC2)c1	788143396	RSQYRYSKUCHTTR-UHFFFAOYSA-N	422.507	-0.882	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CC[C@@H](Oc3ccc(C#N)cn3)C2)c1=O	793589432	HCDQDXXYJTZYIT-MRXNPFEDSA-N	410.434	-0.079	30	20	HBED	
C[C@H](OC(=O)CNS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC(C(N)=O)CC1	913300312	CUDCYPHKUDDRNR-LBPRGKRZSA-N	422.463	-0.508	30	20	HBED	
COCCn1c(=C(C#N)C(=O)NC2CCCC2)sc(=Cc2ccnn2C)c1=O	914564788	CNUGGRVZNWKXDV-UHFFFAOYSA-N	401.492	-0.148	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCN1CCC2(C1)OCCO2	1646071868	XKILZAMGNYDZQK-AWEZNQCLSA-N	408.480	-0.210	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](COC)NC(C)=O)C2)C1	1779317315	NBYHSUIWLKGXEP-FTRWYGJKSA-N	411.499	-0.460	30	20	HBED	
C=C1CC(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)c4cc(=O)n5[nH]cnc5n4)C[C@@H]32)C1	1783461272	HRARQPZAIKUMPF-NOLJZWGESA-N	412.450	-0.023	30	20	HBED	
C=CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](O)N3CCOCC3)C[C@@H]21	1784504209	NYYALSXIEBOAIL-NLEPDTAZSA-N	411.499	-0.792	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H]1C[C@H](O)CN1)CCO2	1785379683	SEPVGDIFUXPPMU-FIKGOQFSSA-N	414.462	-0.510	30	20	HBED	
O=C(C/N=C/c1ccco1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3C[C@H](O)CN3)C[C@@H]21	1788679650	GPYZRSNHXIGRTE-NCDWYICOSA-N	404.467	-0.599	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNC(=O)c1ccco1)C2	1793342821	UJFDPIWHMUCGDO-ZXFNITATSA-N	403.435	-0.363	30	20	HBED	
CC(=O)N(C)[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@H]1CCCCO1	1797811615	QNMQTICLMBUWPA-MEIPJMPFSA-N	424.498	-0.028	30	20	HBED	
N#Cc1cc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@@H]2C[C@H](O)CN2)ccc1F	1799140609	FGWCPRRHXDCDRU-CGENQQAYSA-N	416.453	-0.448	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COCCO	1799343249	NOKHEIITDGAALG-CWPLJXCYSA-N	403.435	-0.464	30	20	HBED	
CC(C)(C)OC(=O)NCC[C@@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CC#N)C2	1799353824	VQYDUXOHOGXGPL-HLPPOEQASA-N	410.471	-0.235	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3conc3C)C2)C1	1829764469	MMSJKGSDMSQMKS-FBQMEGEOSA-N	418.450	-0.089	30	20	HBED	
N#Cc1cccc(CCC(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H](N)CN)C3)C2)c1	1830460198	DMUXWXNUEHSUBN-GHTZIAJQSA-N	415.494	-0.767	30	20	HBED	
N#CCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(=O)nc4cccnn34)C2)C1	1834763481	KVRIYYCCBQTCGK-IBGZPJMESA-N	412.406	-0.927	30	20	HBED	
Cn1nncc1C(=O)N1CCOC[C@]2(CN(C(=O)C#Cc3ccccc3)CCO2)C1	1835096078	OHMCLDIEHWWXIP-NRFANRHFSA-N	409.446	-0.063	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)CS(C)(=O)=O)C2)C1	1837396460	DCAHQPQYLWBUGW-KDOFPFPSSA-N	418.512	-0.940	30	20	HBED	
C[C@@H](Cn1cncn1)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1837640363	LZZWLLOEDLFIPO-KXBFYZLASA-N	404.471	-0.080	30	20	HBED	
C[C@@H](Cn1cncn1)C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1837640905	BSQSUEWQBVSEEG-HNAYVOBHSA-N	402.455	-0.326	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CCOC[C@]2(C1)CN(C(=O)c1ncon1)CCO2	1838317050	QYXVNPQIMJPNOR-PZMVWAHESA-N	423.426	-0.331	30	20	HBED	
C[C@H](S)C(=O)N1CCC(OC2CCN(C(=O)CN(CCO)CCO)CC2)CC1	1838760976	OIBKTCRTMUPNMW-HNNXBMFYSA-N	417.572	-0.410	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)Cn1nccn1)CCO2	1839235284	QUWWGNLMHJRXPG-IBGZPJMESA-N	407.471	-0.283	30	20	HBED	
C=CCOCCCC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CN1CCS(=O)(=O)CC1	1847803843	YKIDDQVCLWYPFA-IRXDYDNUSA-N	413.540	-0.099	30	20	HBED	
CN(C)S(=O)(=O)CCCS(=O)(=O)N1CCN(c2cc(C#N)ccn2)CC1	447788904	QKLNIHZRLGPPPJ-UHFFFAOYSA-N	401.514	-0.313	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC1CCN(CC(=O)N(C)C)CC1	482154033	SIDUGLATXJHIIL-CQSZACIVSA-N	421.523	-0.106	30	20	HBED	
CS(=O)(=O)NCCCNC(=O)C(=O)Nc1ccn(-c2cccc(F)c2C#N)n1	512769056	NTJFFQUAVYBWTM-UHFFFAOYSA-N	408.415	-0.123	30	20	HBED	
C=CC[C@H](CO)CNC(=O)C(=O)Nc1cnn(CC(=O)N2C[C@@H](C)O[C@H](C)C2)c1	537068104	QTXACXBJUQRELX-KFWWJZLASA-N	407.471	-0.242	30	20	HBED	
CNC(=O)[C@@H]1CN(C(=O)C(=O)N[C@H]2CCCN(c3ccc(C#N)cc3F)C2)CCO1	554151798	SZCFBNBDYRHJHF-YOEHRIQHSA-N	417.441	-0.244	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)N2CCN(S(=O)(=O)c3cccnc3)CC2)CC1	557730800	KESNBBJSQVSKRG-UHFFFAOYSA-N	421.523	-0.319	30	20	HBED	
C[S@@](=O)C1(CNC(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1	563837385	VOHDGFMHUYFCFB-WQIZZMQYSA-N	402.476	-0.197	30	20	HBED	
CCN1C(=O)[C@H]2CN(C(=O)CNS(=O)(=O)c3ccc(C#N)cc3)CCN2C1=O	589445068	KDUFTNALQDHPSP-CQSZACIVSA-N	405.436	-0.669	30	20	HBED	
CNS(=O)(=O)c1cccc(NC(=O)CNC(=O)NC2CCN(CC#N)CC2)c1	609336995	RYHLURAZHSIKKP-UHFFFAOYSA-N	408.484	-0.180	30	20	HBED	
O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)NC[C@@H]1CCC[C@]12NC(=O)NC2=O	744627808	ZRCLYKLDAVGVPA-VOJFVSQTSA-N	419.463	-0.390	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCCC[C@H]1C(=O)N1CCOCC1)c1cc[nH]n1	772207407	VBEYWFCHLOCHAN-HNNXBMFYSA-N	421.454	-0.067	30	20	HBED	
CC(C)(C)OC(=O)CNC(=O)COC(=O)CNS(=O)(=O)c1cccc(C#N)c1	795328666	WSJADEBMZYLAFO-UHFFFAOYSA-N	411.436	-0.162	30	20	HBED	
COC[C@H](CO)NC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1	797370916	CAUYGFOZCBTDBO-NSPLTWOJSA-N	412.468	-0.439	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2cnc(C)c(C(=O)OC)c2)CC1	813669749	QPTYLCAMFAXXEM-UHFFFAOYSA-N	408.480	-0.378	30	20	HBED	
C#CCNC(=O)COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C(=O)OCC)o1	915249515	KFZSHKUKFYZUED-GFCCVEGCSA-N	412.420	-0.098	30	20	HBED	
C=C[C@@H]1OCCC[C@H]1C(=O)N1[C@H]2CC[C@@H]1C[C@H]2NC(=O)Cn1cnc(C(N)=O)n1	1003161434	SHJZTFBBCXDXEG-ZSAUSMIDSA-N	402.455	-0.394	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@H](CO)Cc1cnn(C)c1	1157612591	IVQGPHCQJAXSRX-XJKSGUPXSA-N	405.480	-0.074	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1	1317756135	JPJOKZXCMFYOCL-ZDUSSCGKSA-N	414.461	-0.942	30	20	HBED	
N#Cc1ccc(N2C[C@H](C(=O)N3CCC[C@H](CNS(N)(=O)=O)C3)CC2=O)cc1	1319016045	IEUFENCBIRQLBP-HUUCEWRRSA-N	405.480	-0.057	30	20	HBED	
C[C@H](C#N)CN(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CC(=O)NCC(F)F	1541105598	KSDOUCCVBUYVNZ-NXEZZACHSA-N	407.447	-0.135	30	20	HBED	
N#C[C@H]1CN(c2nnc(Cc3cccnc3)n2C[C@]2(O)CCS(=O)(=O)C2)CCO1	1771537391	NLHFKFHGLGPMTR-MAUKXSAKSA-N	418.479	-0.458	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](O)N3CCOCC3)C2)C1	1779095495	HCPWWVHDPWBVDE-PBHICJAKSA-N	403.426	-0.322	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(CCN(C(=O)[C@H]4CCCS4(=O)=O)C3)C2)c1	1782958612	GTDLLYPPPAEJNV-CRAIPNDOSA-N	406.464	-0.093	30	20	HBED	
Cn1nncc1C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@H]3CCCCO3)C[C@@H]21	1785465911	ZEFMBBUSQJWFOE-VSDWSDHUSA-N	420.470	-0.063	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1CC(=O)NC1=O	1794085710	PJBVUCQMAXRPRT-MUJYYYPQSA-N	416.478	-0.125	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1cncnc1	1794162253	WWSYCZMICWYPRA-ALXJQNPVSA-N	400.483	-0.109	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C	1795895290	UHWJQFATRKHDNW-PFFSRIRZSA-N	407.467	-0.421	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1CCOCC1)C2	1797708132	GGOXPYDYMTXWBA-ZMMAXQRCSA-N	409.527	-0.129	30	20	HBED	
O=C1C[C@@H](C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C/N=C/c2ccco2)CCN1	1797839067	GNLAPUHURRRLPM-ZPCIEXNKSA-N	402.451	-0.186	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CSc1nc[nH]n1	1801301593	NFTJFDBPEBHFOK-YWVIFJGQSA-N	423.495	-0.004	30	20	HBED	
C#CCCC(=O)NC[C@@H]1CCN(C(=O)CN(CCO)CCO)[C@@H]1c1cccnc1	1814110121	ODSHNYLVHPLQEU-GHTZIAJQSA-N	402.495	-0.213	30	20	HBED	
C=CCC(=O)N1CCC(N2CCC(NC(=O)c3cc(=O)n4[nH]nnc4n3)CC2)CC1	1834973217	GNXBCZLCUADIJS-UHFFFAOYSA-N	414.470	-0.426	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCO[C@]2(COCCN(C(=O)COCCO)C2)C1	1835101709	HVIAMRSKSWECBF-OAQYLSRUSA-N	402.447	-0.497	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCO[C@]2(COCCN(C(=O)Cn3nccn3)C2)C1	1835101842	JHYALBFCZSMOAQ-OAQYLSRUSA-N	409.446	-0.214	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835347644	ASSPXGQNMZUJQX-PKOBYXMFSA-N	409.439	-0.638	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)NC1CCN(C2CCN(C(=O)CC#N)CC2)CC1	1835754466	DHCRVZUYODDITF-GOSISDBHSA-N	422.482	-0.034	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3nccnc3C(N)=O)CCO2)C1	1838330313	BROLNYHJLOEYDJ-JLTOFOAXSA-N	417.466	-0.142	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccnnc3O)CCO2)C1	1838366622	OROGYQCJCDROJA-KUHUBIRLSA-N	406.439	-0.157	30	20	HBED	
COC(=O)NCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc(C#N)cc1)CCO2	1838952600	BLLSHSBKFYSHKZ-FQEVSTJZSA-N	416.434	-0.016	30	20	HBED	
C[C@](C#N)(NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1)C1CC1	52716254	OVTGPAGREBWWBQ-QGZVFWFLSA-N	409.468	-0.507	30	20	HBED	
CNS(=O)(=O)c1cccc(NC(=O)[C@@H](C)NC(=O)[C@H](C)n2cnc(C#N)n2)c1	409655126	FPXSISRQEAJKMV-MNOVXSKESA-N	405.440	-0.238	30	20	HBED	
C=C(C)[C@H]1OCC[C@H]1CNC(=O)C(=O)N1CCN(C(=O)CN2CCOCC2)CC1	430410523	RDPPDQAYBYXLOA-FUHWJXTLSA-N	408.499	-0.913	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)NC2CCC3(CC2)NC(=O)NC3=O)cc1	584811662	ARQZSHCWYYZYLU-UHFFFAOYSA-N	405.436	-0.526	30	20	HBED	
CC[C@@H](C)C(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CCS(C)(=O)=O	729672914	OCAUSQSBDPJKNY-GFCCVEGCSA-N	422.532	-0.194	30	20	HBED	
COCCN(CC(=O)[C@H](C#N)C(=O)N1CCS(=O)(=O)CC1)C(=O)OC(C)(C)C	734083875	VCZLYRLUOCMDCF-ZDUSSCGKSA-N	417.484	-0.164	30	20	HBED	
CC(=O)NC[C@@H]1CN(C(=O)C[C@@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CCO1	742688256	ULSSMAGNRWLTOE-TZMCWYRMSA-N	408.480	-0.133	30	20	HBED	
CNS(=O)(=O)C[C@H]1CCCN1C(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	749516387	GXMGVDBUVATZDS-GFCCVEGCSA-N	414.509	-0.345	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2n[nH]c(C)c2C(=O)OCC)CC1	751106582	IFHZPCBPBJYGER-UHFFFAOYSA-N	411.484	-0.659	30	20	HBED	
CCOC(=O)C(=O)c1cc(S(=O)(=O)NCCN/C(O)=C2\N=CC=CC2=O)cn1C	804993366	MKTSRULVSWFTME-JQIJEIRASA-N	424.435	-0.424	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)CC1	1319799025	QICVVVAYJFJNKH-QZTJIDSGSA-N	411.572	-0.517	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1C[C@@]1(O)CCN(C)C1	1751214774	PEERCBOMNNTLTM-APHBMKBZSA-N	415.495	-0.603	30	20	HBED	
CC(=O)N1CCN(CC(=O)N2CC[C@@]3(CN(C(=O)C#CC4CC4)CCO3)C2)CC1	1778351488	DHNHVDXCTFVCDT-NRFANRHFSA-N	402.495	-0.606	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CC[C@]2(C1)CN(C(=O)Cn1cnnn1)CCO2	1779104611	NASPIURBKFUDRF-UCOWJXRQSA-N	407.431	-0.968	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@]3(C2)CN(C(=O)[C@@H]2CCCS2(=O)=O)CCO3)c1	1780335792	LBXJXAAOTPLFCL-YJBOKZPZSA-N	406.464	-0.093	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)Cn3ccnc3C)C2)C1	1782770243	ONBQRFQIIMKMDO-BBIZLLLXSA-N	401.467	-0.120	30	20	HBED	
C[C@@H](Nc1ccccn1)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21	1788783686	ZBQIQBZXFHZRNK-UGUYLWEFSA-N	400.435	-0.050	30	20	HBED	
CC(C)(C)OC(=O)NCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1	1791079514	PSYMQHSKOUSUOJ-KKUMJFAQSA-N	423.466	-0.031	30	20	HBED	
COc1ccc(OCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)cc1	1792726074	SVZBXXHCRCLEHN-VTEUUUEMSA-N	402.403	-0.248	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)Nc1cc([C@H]2CCCCN2C(=O)C#CC(=O)O)[nH]n1	1819243967	MUVXHCGQSNLFAT-BZNIZROVSA-N	407.383	-0.446	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=C\C(=O)NC3CC3)C2)C1	1830057385	DITRWANGPAKNQO-PRPIBZDOSA-N	404.467	-0.173	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccncc3=O)C2)C1	1832460953	LCLZFBSDGXBXMT-IBGZPJMESA-N	422.507	-0.381	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CNC(=O)c1ccco1)CCO2	1836130831	QTOYMMFBAKJBFA-FQEVSTJZSA-N	403.435	-0.121	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccnn3)CCO2)C1	1836207305	ULVVADGNWBOUMP-LJQANCHMSA-N	419.486	-0.984	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=C\C(=O)NC3CC3)CCO2)C1	1837247924	IDSQHIQDWXSSTE-RXPVHBRLSA-N	419.478	-0.684	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](C)NC(=O)NCC)CCO2)C1	1837374777	JLOLHCRZENKIQR-QINHECLXSA-N	424.498	-0.811	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CCO[C@@]2(COCCN(C(=O)COCCO)C2)C1	1837492546	LVGKMSCPBDEYIK-NRFANRHFSA-N	424.494	-0.850	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)N(C)CC)CCO2	1839637224	BAHJGMCKATZAEQ-UXTXJKSZSA-N	422.526	-0.359	30	20	HBED	
CCNC(=S)NCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)S)C2)C1	1839655785	QJGYJGRVGPOAPT-BLLLJJGKSA-N	404.558	-0.755	30	20	HBED	
Cc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)nc1C	1840041128	SEDMSNPASXWVQF-HXUWFJFHSA-N	401.419	-0.144	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)[C@H](C)N1CCN(C)CC1	1847262951	PINOOVCJNSCAGM-SKNOTLCPSA-N	403.527	-0.318	30	20	HBED	
CCN(CCC#N)S(=O)(=O)N1CCCN(S(=O)(=O)N(CC)CCC#N)CC1	409541938	AGSAOMZOWFNUHO-UHFFFAOYSA-N	420.561	-0.045	30	20	HBED	
C=CCN(C(=O)CCS(=O)(=O)NCC(=O)NC(C)C)[C@H]1CCS(=O)(=O)C1	461891439	VYQPXUXVMXKMLR-ZDUSSCGKSA-N	409.530	-0.978	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(CC(=O)N(C)C1(C#N)CCCCC1)C2	467292378	SURSEGWYRRCBDI-UHFFFAOYSA-N	403.487	-0.367	30	20	HBED	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1	480304111	BBOUAGPZDRZOBN-BXUZGUMPSA-N	408.436	-0.885	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)N3CCC[C@](O)(C(N)=O)C3)n2)c(F)c1	505444569	FKBDEUSOKDFTFP-GOSISDBHSA-N	400.370	-0.340	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	510234639	CVYNGTMAJDSBAY-NSHDSACASA-N	405.458	-0.059	30	20	HBED	
Cc1nn(-c2ccc(C#N)cc2)c(NC(=O)C(=O)NCCN2CCNC(=O)C2)c1C	513640058	JFAZCJLQPDSERK-UHFFFAOYSA-N	409.450	-0.153	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC[C@H](S(N)(=O)=O)C1	534851089	MIKPISJHHZAADJ-RISCZKNCSA-N	400.482	-0.495	30	20	HBED	
CN(C)C(=O)[C@@H]1CC[C@@H](CNC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)O1	538234193	FIAWUZIBJAHLHY-HOCLYGCPSA-N	408.480	-0.069	30	20	HBED	
COCCn1c(N)c(C(=O)CN2CCN(c3cccc(C#N)n3)CC2)c(O)nc1=O	544882122	RKFSMGHEFUNKLI-UHFFFAOYSA-N	413.438	-0.551	30	20	HBED	
COC(=O)CN(CCN1CCOCC1)C(=O)CNS(=O)(=O)c1cccc(C#N)c1	558527608	SIVYLHNEMRHQGZ-UHFFFAOYSA-N	424.479	-0.830	30	20	HBED	
N#Cc1ccc(N2CCC[C@H](NC(=O)C(=O)N3CCN4CCOC[C@H]4C3)C2=O)cc1	573239182	AVMZMOUFZXSECQ-MSOLQXFVSA-N	411.462	-0.287	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)NCCCN2CCC[C@H](C(N)=O)C2)c1	581281183	WQNIELKJVOJHMD-HNNXBMFYSA-N	407.496	-0.460	30	20	HBED	
Cn1cnc(S(=O)(=O)NCC(=O)NC2CCN(c3ccc(C#N)cn3)CC2)c1	610677152	ZLHMEGZHZIMFPA-UHFFFAOYSA-N	403.468	-0.250	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)C1	611003426	BJPWEWKZSMSPNT-BXUZGUMPSA-N	400.482	-0.625	30	20	HBED	
C#CCC[C@H](O)CNC(=O)C(=O)Nc1cc(C(=O)N2CCN(C)CC2)ccc1OC	799284990	SSNZMDHFNGPMGD-INIZCTEOSA-N	416.478	-0.088	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H](C)C2CCN(C(=O)OC)CC2)CC1	807833401	CXRIQPOBLWIKAO-OAHLLOKOSA-N	423.514	-0.584	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)NCCCC(N)=O)c1	918271228	PLMJATDSFJXZHU-QNGOZBTKSA-N	409.468	-0.180	30	20	HBED	
N#Cc1cccc([C@H](O)CN2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)c1	1191754497	VNUAOLKVDNSLBV-QZTJIDSGSA-N	406.508	-0.487	30	20	HBED	
O=C1CC[C@H](C(=O)N2CCO[C@]3(CCN(C(=O)C#CC4(O)CCCCC4)C3)C2)N1	1779064731	MXCRCOUBRFQEHP-IERDGZPVSA-N	403.479	-0.207	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C3(C#N)CC3)[C@H]2C1	1786695823	DOUMBNZQLIIIFD-LUKYLMHMSA-N	421.450	-0.235	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CC(=O)Nc1cc(C)on1)C2	1793342838	VHWIGJLVIQNZCR-BKEDOTJMSA-N	418.450	-0.060	30	20	HBED	
CC(C)(C#N)C(=O)NC[C@H]1CCN(C(=O)CN(CCO)CCO)[C@H]1c1cccnc1	1802695401	UWQLBXQIKQIJEA-MJGOQNOKSA-N	417.510	-0.076	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCN3CCOC3=O)C2)C1	1831393038	TYUHCOSAPGVILF-OXJNMPFZSA-N	423.466	-0.677	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)NC(=O)NCC)C2)C1	1831397392	XCMGKHPOEQIWJW-YRNRMSPPSA-N	424.498	-0.811	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)Cn3nccn3)C2)C1	1831412033	AOZBHVFXWXGJOM-LJQANCHMSA-N	407.471	-0.283	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cccn(C)c3=O)CCO2)C1	1831880620	BJPBUPFHQVAVIU-HRAATJIYSA-N	417.462	-0.506	30	20	HBED	
C=CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1n[nH]c3c1CS(=O)(=O)C3)CCO2	1836260075	ROZFMCRMXRRWLK-GOSISDBHSA-N	424.479	-0.516	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@H]4CCC(=O)N4)C3)C2)cc1	1838949914	CSDXIVWAEIPFQG-DYESRHJHSA-N	412.446	-0.093	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cccn3nccc13)CCO2	1839540410	CRWUDCFHVPYFTM-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)CCCc3ccncc3)C2)C1	1840040912	DYUBZWZTRICTDQ-OAQYLSRUSA-N	415.446	-0.051	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCn3cncn3)CCO2)C1	1840357094	NHEWEGPMISSFTJ-LPHOPBHVSA-N	405.455	-0.837	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CC3(CCCN3C(=O)CN(CCO)CCO)C2)c1	1846034161	HKJVLYONZQEONF-UHFFFAOYSA-N	416.478	-0.330	30	20	HBED	
Cn1c(N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)c(C#N)c(=O)n(C)c1=O	52102904	DFTKVIQETGNJLC-UHFFFAOYSA-N	404.408	-0.112	30	20	HBED	
CCNC(=O)COc1ccc(CNS(=O)(=O)N2CCO[C@@H](C#N)C2)cc1OC	409563283	QMFLSPAXFAIWRJ-AWEZNQCLSA-N	412.468	-0.231	30	20	HBED	
CC(C)NS(=O)(=O)NCCNC(=O)[C@H]1CCC(=O)N1Cc1cccc(C#N)c1	430476684	YHBIRTBEXHNLPB-MRXNPFEDSA-N	407.496	-0.002	30	20	HBED	
C[C@H](CN1CCN(c2ccccn2)CC1)NC(=O)C(=O)Nc1ccn(CCC#N)n1	444575989	ZJSPUBPITFZZGN-MRXNPFEDSA-N	410.482	0.457	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	461297356	RXJKRJFWLIYPFS-UHFFFAOYSA-N	419.405	-0.167	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(C(N)=O)c(Cl)c2)CC1	491155190	JNQXPNSUMXTEDI-UHFFFAOYSA-N	407.858	-0.176	30	20	HBED	
COC(=O)CCN1CC[C@@H](NC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1=O	500491042	XSRJEYLNYKZJJM-OAHLLOKOSA-N	422.463	-0.228	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@H](c2nc(-c3nc[nH]n3)no2)C(C)C)C1=O	500887229	ZUWJOSKPZSBZIK-JTQLQIEISA-N	402.371	-0.355	30	20	HBED	
N#C[C@@H]1CN(C(=O)C(=O)Nc2cccc(C(N)=O)n2)C[C@@]12C(=O)Nc1ccccc12	504640038	XWUNEGNTPNINBQ-BIBXISHDSA-N	404.386	-0.009	30	20	HBED	
CCOc1cccc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CC(N)=O)c2=O)n1	531909386	KKTARWKJWZQRMS-UHFFFAOYSA-N	415.475	-0.784	30	20	HBED	
CS(=O)(=O)N1CCC(NC(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	567283411	IQMCWGKSWPFSIM-UHFFFAOYSA-N	400.482	-0.623	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)C(=O)NCCCCC#N)CC2)C[C@@H](C)O1	588053666	SBJNJMMGCBKTHB-GASCZTMLSA-N	415.516	-0.705	30	20	HBED	
Cc1ccc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(CC(N)=O)c2=O)s1	608911712	JBBPGKBSTAVRLB-UHFFFAOYSA-N	418.500	-0.873	30	20	HBED	
N#CCN1CCN(C(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	611644666	RRWYXHZXPWNTQW-HIFRSBDPSA-N	423.451	-0.614	30	20	HBED	
Cn1cc(C=c2sc(=C(C#N)C(=O)Nc3ccccc3)n(CC(N)=O)c2=O)cn1	727161186	RALIYLJICYFOPQ-UHFFFAOYSA-N	408.443	-0.730	30	20	HBED	
C#CCNC(=O)CN1CCN(c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)CC1	728566204	DRDUZRCXNFIHPS-UHFFFAOYSA-N	413.521	-0.635	30	20	HBED	
COC(=O)[C@H](OC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)c1ccc(C#N)cc1	740205129	NTTFHJWQYALRIL-OAHLLOKOSA-N	411.374	-0.237	30	20	HBED	
C=CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccccc1NC(=O)Cn1cnnn1	744874493	YRDSKWNFYCINLG-LLVKDONJSA-N	401.383	-0.131	30	20	HBED	
CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)N=C2C[C@H](C)ON2)c(O)nc1=O	765384269	NXPWJTSFZKCMQT-NSHDSACASA-N	424.458	-0.061	30	20	HBED	
CCO[C@@H]1CC(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[C@@H]1Oc1ccccc1	774394965	OFLQEPKSSYFEGE-ZBFHGGJFSA-N	422.463	-0.025	30	20	HBED	
COC(=O)N1CCC[C@@H](NC(=O)C(=O)N2CCN(c3cc(C#N)ccn3)CC2)C1	804015842	HVOQPRFQSZRRBY-OAHLLOKOSA-N	400.439	-0.051	30	20	HBED	
C#CCN=c1nc(N2CC[S@](=O)C[C@H](C)C2)[nH]c(N2CC[S@@](=O)C[C@H](C)C2)n1	804650921	ZUBLSRFLWJIWTG-QVBPJBPKSA-N	424.596	-0.252	30	20	HBED	
CCOC(=O)CON=C(C(=O)NC1CCC2(CC1)NC(=O)NC2=O)c1cc[nH]n1	804731738	SHFQJUOHOLDEHX-UHFFFAOYSA-N	406.399	-0.670	30	20	HBED	
CCN(C)C(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@](F)(C#N)C1	1766363788	MTXPGUMXBKHTFP-XHDPSFHLSA-N	401.468	-0.191	30	20	HBED	
NC(=O)CC[C@H](N)C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1779064805	NVWRGACLIMDFIV-HRAATJIYSA-N	420.510	-0.892	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)[C@H](O)N4CCOCC4)[C@H]3C2)c1	1788651940	QRYRRXHNRWLLME-PYWIUJKZSA-N	417.466	-0.870	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)COCCO)C[C@@H]21	1788660419	NUAUMDSNPYHKNV-KAPUDUKMSA-N	413.471	-0.496	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(N3CCN(C)CC3)CC1)C2	1793358791	CEBCGPQHSMDYPQ-AKHDSKFASA-N	420.554	-0.053	30	20	HBED	
N#CC1(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CCN2C(=O)C=CC2=O)CCC1	1793620296	PWKSCZCUXUVGNR-ZSBFGKGUSA-N	400.435	-0.415	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1ccncc1=O)C2	1799397714	VLYFAWHKNWHATI-AFIMGQEJSA-N	405.455	-0.366	30	20	HBED	
C=CCOCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN(C)C(=O)C(=O)O	1800258939	IQOBKOIZLDPGGU-XOIINTDNSA-N	411.455	-0.898	30	20	HBED	
N#Cc1ccccc1OCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CNC(=O)O1)C2	1801990274	XQHAUJKIIXHQHJ-KPEUIFRASA-N	414.418	-0.365	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc[nH]3)C2)C1	1829770354	KYZYQYKOHWNIOS-KKHYBRAUSA-N	402.451	-0.057	30	20	HBED	
CN(CC(=O)N1CCC(N2CCC(NC(=O)CCC#N)CC2)CC1)C(=O)C(=O)O	1834606944	YRPVVOUOCUKLMK-UHFFFAOYSA-N	407.471	-0.595	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@]2(CN(C(=O)CCC#N)CCO2)C1)[C@H]1SC(=N)NC1=O	1835357407	WVXBCCFWMPGOHE-WRSAYESZSA-N	423.495	-0.451	30	20	HBED	
N#CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CC[C@@H]3CCC(=O)N3C1)CCO2	1839082932	JUXJFTHGFXUQCP-QINHECLXSA-N	404.467	-0.243	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)NC=O)CCO2	1839164017	UHDQDFHVOPZTNF-HNAYVOBHSA-N	411.455	-0.913	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1	1839422081	BOVQFZLARFSAEN-FQEVSTJZSA-N	415.377	-0.145	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cccnc3C(N)=O)C2)C1	1840157799	BAIYFTPVXYLTJO-KZULUSFZSA-N	408.480	-0.431	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1	409591768	NZKRVJJBCQUHGF-KFWWJZLASA-N	423.561	-0.706	30	20	HBED	
COCCO[C@@H]1C[C@H](CO)CN(C(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)C1	447463061	RWHKGNZFNBMJHO-DZGCQCFKSA-N	407.471	0.321	30	20	HBED	
COCC(=O)N1CCC(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	480502956	XCCHBMISMZKPKN-CYBMUJFWSA-N	408.480	-0.021	30	20	HBED	
C[C@@H](C#N)S(=O)(=O)c1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1	486004323	KUXOYDYFBHAPQM-JTQLQIEISA-N	412.449	-0.429	30	20	HBED	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)COc2cnc(C#N)nc2)CC1	488733862	KMBAXQVWMYEJBY-UHFFFAOYSA-N	406.424	-0.135	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N(C)C[C@H](O)CN1CCOCC1	497005710	UXBKMJDIGFVOTO-HOCLYGCPSA-N	410.496	-0.623	30	20	HBED	
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)NCCN1CCN(c2ncccn2)CC1	556193887	MMHPAICVGWANJU-IRXDYDNUSA-N	402.499	-0.188	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N(C)[C@@H]1CCN(S(C)(=O)=O)C1	557438036	HBRFYFVPVPSUNW-GXTWGEPZSA-N	414.509	-0.283	30	20	HBED	
CN(C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)[C@@H]1CCN(S(C)(=O)=O)C1	561064728	CGYCXEYYZMDYKS-CQSZACIVSA-N	414.509	-0.016	30	20	HBED	
Cn1cc([C@@H]2CN(C(=O)CNS(=O)(=O)c3cccc(C#N)c3)C[C@H]2CO)cn1	589498975	LRYNXYZTKPKDTK-RDJZCZTQSA-N	403.464	-0.195	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CCO[C@H](C#N)C3)cc2)CC1	609268745	ZFBZXWRDSTZUFR-MRXNPFEDSA-N	406.464	-0.096	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cc(CNC(C)=O)ccc2OC)CC1	728589612	IVPFGIJOCADRPO-UHFFFAOYSA-N	422.507	-0.613	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CCNC(=O)c2n[nH]c3ccccc23)CC1	733148483	AJDGJORAHDPFHU-UHFFFAOYSA-N	410.478	-0.034	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2cccc(OC)n2)c(=O)n1CCOC	790421789	PSSVVGZGNWHQOT-UHFFFAOYSA-N	418.475	-0.775	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCC[C@H](S(=O)(=O)N(C)CCOC)C1)[C@H]1CCCO1	809308283	KNUDGQCUXGLPJG-HRCADAONSA-N	415.512	-0.818	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CC[C@@H]3SCCS[C@@H]32)CC1	809530406	UNQFLCPELQQSAN-IJEWVQPXSA-N	412.581	-0.071	30	20	HBED	
C[C@@H](CC(=O)N1CCN(Cc2nc[nH]n2)CC1)/N=C1/NS(=O)(=O)c2ccccc21	1300326634	VRGDUSOMJGPVKK-ZDUSSCGKSA-N	417.495	-0.034	30	20	HBED	
N#C[C@@]1(F)CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC2(C(N)=O)CCOCC2)C1	1505316924	YYHAHJFBKPZNCP-SGTLLEGYSA-N	405.434	-0.047	30	20	HBED	
CN(C)S(=O)(=O)CCn1c(Cc2ccccn2)nnc1N1CCO[C@H](C#N)C1	1552891270	LHYXWNURDMMSEW-OAHLLOKOSA-N	405.484	-0.116	30	20	HBED	
C[C@H](C#N)CN(C)c1nnc(CN2CCCC2=O)n1C[C@@]1(O)CCS(=O)(=O)C1	1741135285	SNLYXMDGFPOCRS-DYVFJYSZSA-N	410.500	-0.454	30	20	HBED	
C[C@@H](Cn1c(C(=O)N2CCCC2)nnc1N1CCO[C@@H](C#N)C1)N1CCOCC1	1761390744	ORCQNSFKYZWTDN-HOTGVXAUSA-N	403.487	-0.036	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CC[C@]2(C1)CN(C(=O)CN1C(=O)C=CC1=O)CCO2	1779138414	UEUUBVRDARRVTP-KQBANSRISA-N	414.418	-0.547	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CNC(C)=O)C1	1781758707	UCRUVBCWFMDSED-AQZVRURSSA-N	406.483	-0.505	30	20	HBED	
C[C@@H](Nc1cnccn1)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1	1791076590	AKGRMKOBTIWMOS-QPSCCSFWSA-N	401.423	-0.655	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C3(C#N)CCC3)[C@H]2C1	1792140734	AQSDZYBPBRFBIK-QAETUUGQSA-N	406.483	-0.189	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)n1cncn1)C2	1792491254	DEQRFYHPERFSPF-WSPNOZGASA-N	402.455	-0.713	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ncn(C(C)C)n1	1796629873	ORVLSVKFMDCKFY-ZBMGOPDBSA-N	416.482	-0.079	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(O)ncn1)C2	1797809746	DIFBLSVYXXSZDJ-BCHGJFLFSA-N	419.438	-0.086	30	20	HBED	
COc1cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C(C)(C)NCCC#N)C3)nn1C	1798757744	PXGWEXCLRDVYBI-XOIINTDNSA-N	418.498	-0.086	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CSCC(=O)O	1801020701	FKTZAPPADYAPNR-FVCICTRLSA-N	414.480	-0.097	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnn(C)c3)C2)C1	1829764819	XLESGVXDDJKSCG-FBQMEGEOSA-N	417.466	-0.652	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCC([C@H]2CCCCN2C(=O)C#CC(=O)O)CC1	1831668439	FVGUGWDSCRCMST-IAGOWNOFSA-N	407.467	-0.155	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CC(=O)N(C3CCCC3)C1)CCO2	1832359231	ANKIAPHCUPFHPB-IERDGZPVSA-N	403.479	-0.133	30	20	HBED	
CN(C)CCC(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1835385428	DWUNZJVYDVRRNT-LQOIVRHRSA-N	409.531	-0.134	30	20	HBED	
C[C@H](Nc1cccnc1)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1835696869	ZXMUULCDXUGSIU-YWZLYKJASA-N	416.434	-0.574	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1=NNC(=O)C1)CCO2	1837358215	VPFIGWJWOPKCPI-LJQANCHMSA-N	408.455	-0.699	30	20	HBED	
O=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)C/N=C/c4ccco4)C3)C2)=NN1	1837362332	CSWLPKLWBODWFM-MVHAPSEQSA-N	417.422	-0.969	30	20	HBED	
CCc1cnc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)s1	1837724570	WHIZYUTVTTVQTG-SFHVURJKSA-N	407.448	-0.137	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCCO1)CCO2	1840011816	QUVKQHZCNDGXMC-FRWFVBGZSA-N	407.467	-0.520	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3c[nH]c4ncccc34)C2)C1	1840042878	SROLOUMPWBVIPA-HXUWFJFHSA-N	412.402	-0.279	30	20	HBED	
CNc1nsnc1C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)S)CCO2	1840155646	BYNXQNXLDYLGIQ-BMIGLBTASA-N	401.514	-0.032	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CCCC12CN(C(=O)CNCP(=O)(O)O)C2	1846978885	CNRYBMPPNYKZHV-UHFFFAOYSA-N	422.378	-0.135	30	20	HBED	
CCOC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)c1ccc(C)c(S(=O)(=O)NCC#N)c1	428058247	JZZLUFQNBDNIQX-OLZOCXBDSA-N	424.479	-0.017	30	20	HBED	
Cc1c(C#N)cccc1NC(=O)C(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	432001090	OUTKOXDECLQXGE-UHFFFAOYSA-N	413.434	-0.665	30	20	HBED	
N#Cc1ccc(S(=O)(=O)CCN[C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)cc1	478042059	QMCHRNWBPAQTRF-IRXDYDNUSA-N	413.521	-0.581	30	20	HBED	
Cn1c(=O)nc(O)c2nc(CCC(=O)N(CCC#N)CCN3CCOCC3)[nH]c21	502554290	KOBPLNOGNNMRPX-UHFFFAOYSA-N	403.443	-0.631	30	20	HBED	
C[C@H]1COCCN1CCNC(=O)C(=O)NC1CCN(c2ccc(C#N)cn2)CC1	587654926	VFJBMSDNNXFTFT-HNNXBMFYSA-N	400.483	-0.125	30	20	HBED	
Cc1nc(S(=O)(=O)NCC(=O)OCC(=O)NCc2cccc(C#N)c2)cn1C	727008833	UAWVJDJCWANTJM-UHFFFAOYSA-N	405.436	-0.262	30	20	HBED	
C[C@H]1Oc2ccccc2N(CC(=O)[C@@H](C#N)C(=O)N2CCS(=O)(=O)CC2)C1=O	732907847	DONDKHAYCGAGRD-CHWSQXEVSA-N	405.432	-0.234	30	20	HBED	
CCn1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(C[C@@H]3CCOC3)c2=O)cn1	749857005	SPNYWWXIZFKYBB-ZDUSSCGKSA-N	413.503	-0.056	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccccc2[N+](=O)[O-])c1=O	758079955	XDSJHAQUOZJGEJ-UHFFFAOYSA-N	424.438	-0.187	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2cccc(OCCC(=O)O)c2)c(=O)n(C)c1=O	771890060	MTVWPOLXCGLYCD-UHFFFAOYSA-N	410.408	-0.750	30	20	HBED	
COCCO[C@@H]1C[C@@H](CO)CN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1	773653463	AKKJEKYMYXPPCU-ZIAGYGMSSA-N	411.480	-0.403	30	20	HBED	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@@H](O)C(=O)NC)nnc12	788178531	SFEGALFGZDSXKX-CYBMUJFWSA-N	416.463	-0.455	30	20	HBED	
CC(C)(C)OC(=O)NC[C@H]1CN(C(=O)C(=O)NC2CCN(CC#N)CC2)CCO1	805061113	MUFYVKBFKRRUGZ-HNNXBMFYSA-N	409.487	-0.157	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)NCCN2CCOCC2)c1	805972498	VRTIWDIKXLVXBG-HNNXBMFYSA-N	423.491	-0.408	30	20	HBED	
COc1ccccc1NC(=O)[C@H](C#N)C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	916930874	LULMFFNQGXUXMT-LLVKDONJSA-N	410.390	-0.210	30	20	HBED	
C[C@H](CC(=O)N1CC(NS(C)(=O)=O)C1)/N=C1/NS(=O)(=O)c2ccccc21	1470209256	YNPOEXUAMZXOKY-SNVBAGLBSA-N	400.482	-0.736	30	20	HBED	
N#C[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2C[C@@H]2CCS(=O)(=O)C2)CCO1	1750386992	QQENYPCQUWIFNS-KBPBESRZSA-N	408.484	-0.322	30	20	HBED	
C#CCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](COC(C)=O)OC(C)=O)[C@H]2C1	1788643366	UOKPSWVPNQAAPF-XSLAGTTESA-N	408.451	-0.126	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C3(C#N)CCC3)[C@H]2C1	1792141375	XKMWXDSPYIDJGO-AJNGGQMLSA-N	408.455	-0.276	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C(=O)O)ncn1)C2	1793354996	WSMGYRHDLLFEOO-NFFDBFGFSA-N	404.423	-0.031	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1c[nH]c(=O)cn1)C2	1797784409	DCZACTGIEZVJAZ-CCWDJLKJSA-N	414.462	-0.328	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H](O)N1CCOCC1	1798490326	UNUHLBMNXSGGEJ-ZEJJHVOPSA-N	424.498	-0.196	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(CO)on1	1798733571	CSFQKWWYUKELPU-FVCICTRLSA-N	407.423	-0.121	30	20	HBED	
CCNC(=S)NCC(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812880558	PKQHLMUVHYISST-KSSFIOAISA-N	417.491	-0.341	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)NS(=O)(=O)CC)CCO2	1831329351	OEOVIXXBZSWGRZ-CRAIPNDOSA-N	415.512	-0.816	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CCC(=O)N3)CCO2)C1	1835123468	LHTAMNUNZSGPDM-AUSJPIAWSA-N	409.483	-0.706	30	20	HBED	
N#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)C(=O)Nc3cccnc3)C2)C1	1835360146	VLVFWASZIQIAFA-IBGZPJMESA-N	401.423	-0.220	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCNC(C)=O)C2)C1	1837403203	IUNIRYRPTMTQKT-JXFKEZNVSA-N	411.499	-0.458	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CCO[C@]2(COCCN(C(=O)c3ncon3)C2)C1	1837531265	GJRPPWWVDWIGEQ-IEWOBPEOSA-N	423.426	-0.331	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1838734552	AJHHJUIIFLJNGC-QGZVFWFLSA-N	410.452	-0.999	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)c3ccco3)C2)C1	1840159515	GNFYYFQRDBUHFF-UGSOOPFHSA-N	411.480	-0.216	30	20	HBED	
CS(=O)(=O)NCCNC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	29682813	HZROCDKWCCBWNC-UHFFFAOYSA-N	414.509	-0.376	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)NC3CCC4(CC3)NC(=O)NC4=O)CC2)c1C#N	511513720	KIERSSITGUFIQK-UHFFFAOYSA-N	414.470	-0.047	30	20	HBED	
N#C[C@H]1CN(C(=O)C(=O)Nc2ccc(C(=O)NCCN3CCOCC3)cc2)CCO1	517329227	WMYFWTKUPOBBQO-KRWDZBQOSA-N	415.450	-0.562	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCC([C@]3(C)NC(=O)NC3=O)CC2)CC1	537049179	WSICOSVSHWUCJX-JXFKEZNVSA-N	404.515	-0.011	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cc(F)ccc2C)c(=O)n1CC(N)=O	539770101	QLWFVQITKZVZTR-UHFFFAOYSA-N	400.435	-0.352	30	20	HBED	
C[C@H](C(=O)N1CCOCC1)N1CCN(C(=O)C(=O)Nc2sccc2C#N)CC1	550883858	UYZMMJJDSHKZBN-CYBMUJFWSA-N	405.480	-0.050	30	20	HBED	
CNS(=O)(=O)C[C@@H]1CCCN1C(=O)C(=O)Nc1ccccc1-n1cnc(C#N)n1	582092695	CUBDUHMAOLHQGY-LBPRGKRZSA-N	417.451	-0.382	30	20	HBED	
Cc1ccc(C(=O)N2CCC[C@H](NS(C)(=O)=O)C2)cc1S(=O)(=O)NCC#N	608869467	QQNHXMBLIIVXCR-AWEZNQCLSA-N	414.509	-0.049	30	20	HBED	
C#CCNC(=O)CN1CCN([C@H](C)C(=O)N2CCN(C(=O)c3ccco3)CC2)CC1	728572368	BAHWIDLCVKVAGI-QGZVFWFLSA-N	415.494	-0.681	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@H]2CC(=O)N(C[C@H]3CCCN3CC)C2)CC1	729628115	UVRXPFTYSNKPQI-ZWKOTPCHSA-N	403.527	-0.787	30	20	HBED	
COC(=O)c1cn(CCNC(=O)C[C@H](C)/N=C2/NS(=O)(=O)c3ccccc32)nn1	791278770	LZPSQFAXELVSAT-NSHDSACASA-N	420.451	-0.302	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)N1CCC(CC(=O)N2CCN(C)CC2)CC1)[C@H]1CCCO1	809304252	GNCHGAMGGSQJMC-QZTJIDSGSA-N	404.511	-0.314	30	20	HBED	
C#CCNC(=O)CCN1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1	815069959	INANYDNJHNPGRN-UHFFFAOYSA-N	406.464	-0.537	30	20	HBED	
C#Cc1cccc(NC(=O)CN(C)C(=O)C(=O)c2cc(S(N)(=O)=O)cn2C)c1	816891622	YLXYNYYULKOGLT-UHFFFAOYSA-N	402.432	-0.066	30	20	HBED	
N#C[C@H]1CN(c2nnc(CN3CCCC3=O)n2C[C@@H]2CCS(=O)(=O)C2)CCO1	1771539265	SFOIERJNNNGAOG-KBPBESRZSA-N	408.484	-0.436	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H]1C[C@@]13C(=O)Nc1ccccc13)CCO2	1783567777	ZGOHIFVLDWITNC-RXYZOABWSA-N	423.425	-0.186	30	20	HBED	
O=C(/C=N/N1CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCOCC3)C[C@@H]21	1788601611	BRWJSQLGEXXOJX-IWDKLMIJSA-N	421.542	-0.230	30	20	HBED	
CN(C)C(=O)NCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2	1792626604	PNVNIYIRQGXUMP-MYDUYPMMSA-N	405.455	-0.441	30	20	HBED	
C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(O)O)C2	1793592203	ARWANFYRVOXPHY-CRWXNKLISA-N	413.471	-0.644	30	20	HBED	
CS(=O)(=O)CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C#N)ccc1F	1799746466	NDWPZPMKFGBBHD-FVCICTRLSA-N	409.439	-0.055	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)Cn3nccn3)C4)c2c1	1799884245	AZLFHRJTEVXGTN-ZSBFGKGUSA-N	420.433	-0.071	30	20	HBED	
C[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CS(=O)(=O)N1CCCC1)C2	1800986037	UPAHJMBHWCWIGF-XPCVCDNBSA-N	405.542	-0.680	30	20	HBED	
Cc1ccc(C(=O)NCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)cc1	1802120259	NLWHHNUPHMCZDV-CWPLJXCYSA-N	413.430	-0.598	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)CSCC(=O)O)[C@H]1c1cccnc1	1813088649	JUUNJDANCWIMNZ-FZKQIMNGSA-N	405.432	-0.007	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCCC[C@@H]1c1cc(NC(=O)CN2CC(=O)NC2=O)n[nH]1	1815664353	SPRLNXIBHRIAPQ-TZMCWYRMSA-N	416.438	-0.008	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CNC(=O)O3)CCO2)C1	1831564138	YWCAXTUSVKGIAU-OGHNNQOOSA-N	401.485	-0.494	30	20	HBED	
C=CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)Cn3cnnn3)CC2)CC1	1833476004	PRRLYMXMEVXWAV-HNNXBMFYSA-N	405.503	-0.164	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@@]2(CN(C(=O)CCC#N)CCO2)C1)N1CCN(C)CC1	1835358968	OTGIKNMQQAKXKZ-FXAWDEMLSA-N	407.515	-0.618	30	20	HBED	
CC(C)[C@@H](O)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837440076	BOFNVSSNASQRLS-XCKVFWMBSA-N	410.515	-0.069	30	20	HBED	
C/C(=C/C(=O)N1CCOC[C@]2(C1)CN(C(=O)/C=N/N1CCCCC1)CCO2)C(=O)O	1837446953	LBOIOGPZCZONNF-APTAIKJSSA-N	422.482	-0.055	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc4cnccc4n3)C2)C1	1840042851	QRUWCFSZUUSBOS-NRFANRHFSA-N	424.413	-0.212	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc4ncoc4c3)C2)C1	1840042901	VDUKIFVRQCSJHE-FQEVSTJZSA-N	413.386	-0.014	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1CC(=O)C1)CCO2	1840834311	GVNBBRVGAZCXFN-FQEVSTJZSA-N	408.451	-0.069	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC2(CCCN2C(=O)CN2CCS(=O)(=O)CC2)C1	1841894374	SCYREYTXSGCYOG-HNNXBMFYSA-N	413.540	-0.507	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NC[C@@H](O)COCC(C)C	460573090	LHDQUNSQEPNZIV-OAHLLOKOSA-N	400.439	0.536	30	20	HBED	
CCS(=O)(=O)NCCCNC(=O)C(=O)Nc1nn(-c2ccc(C#N)cn2)cc1C	460609575	XDOTUNNIRBWMKP-UHFFFAOYSA-N	419.467	-0.169	30	20	HBED	
N#Cc1ccc(NC(=O)CN2CCN([C@H]3CS(=O)(=O)C[C@H]3O)CC2)cc1Cl	498963161	GFCQROQMVBYIGG-JKSUJKDBSA-N	412.899	-0.074	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CCCC(=O)OC	502055095	SXWRGQICNQXZOJ-UHFFFAOYSA-N	417.491	-0.374	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN[C@@H]3CCCC[C@H]3NS(C)(=O)=O)CC2)o1	510767703	RSVPVCOZAGETBA-HUUCEWRRSA-N	424.527	-0.047	30	20	HBED	
N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CC[C@@H](S(N)(=O)=O)C2)CC1	537248054	TZJXGEKQIVQHCB-SJORKVTESA-N	409.487	-0.103	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1ccc(CC(=O)N2CCN(C)CC2)cc1	537489611	KDLRDALEKDXYGW-UHFFFAOYSA-N	401.467	-0.640	30	20	HBED	
C=CCSCCNC(=O)C(=O)NCCC(=O)N1CCN(c2ncccn2)CC1	552192958	MDMJKLRBVPUQKG-UHFFFAOYSA-N	406.512	-0.333	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCCCN3CCCC3=O)CC2)c1C#N	555620576	LPSQWOGSFZHMOW-UHFFFAOYSA-N	401.471	-0.623	30	20	HBED	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)NC)CC2)c1	559252040	RVUIZKCZULNLOF-UHFFFAOYSA-N	402.498	-0.627	30	20	HBED	
COc1ccc(C#N)cc1NC(=O)C(=O)NCCC(=O)N1CCN(C(C)=O)CC1	609357495	BUIWLKHQMBQMKN-UHFFFAOYSA-N	401.423	-0.298	30	20	HBED	
N#Cc1ccc(CS(=O)(=O)CC(=O)N[C@@H]2CCN(CCN3CCOCC3)C2)cc1	609668212	JWSPJHPXHJQIFR-LJQANCHMSA-N	420.535	-0.004	30	20	HBED	
CCOC(=O)N1CCN(S(=O)(=O)N(CCC#N)CCN2CCOCC2)CC1	729267695	ALJATCCBLHGYJZ-UHFFFAOYSA-N	403.505	-0.447	30	20	HBED	
CNS(=O)(=O)c1ccc(O)c(NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)c1	812361786	JKDKFUPXLOZSPQ-UHFFFAOYSA-N	424.460	-0.023	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)N2CCC[C@@H](C(N)=O)C2)cc1	858005144	BLJVCKRAZPFUAB-UKRRQHHQSA-N	421.475	-0.133	30	20	HBED	
C=CCn1nnn(CN2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)c1=S	919940914	PMWLAOSMWVBRLI-UHFFFAOYSA-N	413.485	-0.349	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)NCC2(O)CCS(=O)(=O)CC2)c1	1326909683	QHPPIPKQESOWSY-UHFFFAOYSA-N	400.478	-0.732	30	20	HBED	
N#Cc1cc(C(=O)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)cs1	1542125192	LFFHINRFKQACHK-ZDUSSCGKSA-N	403.507	-0.106	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(CCN(C(=O)CN(CCO)CCO)C2)C1	1783257531	YUOYONKQSKWRFL-HXUWFJFHSA-N	413.515	-0.914	30	20	HBED	
C=C(C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@H]3NC(=O)NC3=O)[C@H]2C1)C(F)(F)F	1785156304	ROVVYJNUSZECQI-YFKTTZPYSA-N	418.372	-0.317	30	20	HBED	
CC(C)(C)OC(=O)NC[C@@H](O)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)C#CC(=O)O)C2	1793011859	HVNOSGFPJXZOOL-XJFOESAGSA-N	409.439	-0.402	30	20	HBED	
Cc1cn(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@H](S)C(C)C)C3)c(=O)nc1O	1801969857	OWRXGQKPDNIENK-OCVGTWLNSA-N	424.523	-0.199	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCC2(CCCN(C(=O)Cn3cnnn3)C2)CC1	1810147135	OKZIJGMGNCPSOH-PLNGDYQASA-N	401.471	-0.237	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)/C=C/C(=O)NCc1ccccc1)CCO2	1830677740	QJPSHHKXTHUFRC-UVIRAJKCSA-N	411.458	-0.051	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831216589	TWNGRDQFNTUHNA-FXAWDEMLSA-N	407.467	-0.993	30	20	HBED	
CNC(=O)CC(=O)N1CCO[C@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1831274522	HRLSGNNWIJLVRG-VZBSEDMKSA-N	406.439	-0.709	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccn(C)c3=O)C2)C1	1831387675	RQCILOVFIPPEQQ-KKSFZXQISA-N	417.462	-0.506	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)Cn3cncn3)C2)C1	1831427023	RJKRYHNFKXCNSY-MBOZVWFJSA-N	421.498	-0.038	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)COc3cccnn3)C2)C1	1831438414	QMIFAWGNMYBNPB-UZLBHIALSA-N	420.466	-0.097	30	20	HBED	
Cn1ncnc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C#Cc3ccccc3)C2)C1	1833841679	SDSKWDQTFMBBGN-OAQYLSRUSA-N	409.446	-0.063	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835682400	GEIOIZBBJCLQIP-YWZLYKJASA-N	423.514	-0.751	30	20	HBED	
CN(CC(=O)N1CCC(OC2CCN(C(=O)C#CC3CC3)CC2)CC1)C(=O)C(=O)O	1836825664	PPVFOUCDHNOTMP-UHFFFAOYSA-N	419.478	-0.059	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)NC(=O)C=C)CCO2)C1	1837693198	LAAOFXUTLHSJQK-YRNRMSPPSA-N	409.483	-0.275	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1837735087	FPNGQDONSNLSMG-OXQOHEQNSA-N	422.482	-0.712	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(OC2CCN(C(=O)CCn3cncn3)CC2)CC1	1838774372	ZRBONSJYYKWZHK-UHFFFAOYSA-N	403.439	-0.245	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1839845369	NNPHPQYHSUCMQR-MGPUTAFESA-N	405.451	-0.420	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3)C2)C1	1839887789	HORSRNAZHQESFD-GUYCJALGSA-N	401.410	-0.067	30	20	HBED	
C=CCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cn4[nH]cnc(=O)c4c3C)C2)C1	1840174077	GTLLVMYBVHVJMB-FQEVSTJZSA-N	415.450	-0.023	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)c3cc(C)on3)C2)C1	1840842663	TWHZJCRWEZEIPQ-FQEVSTJZSA-N	418.450	-0.417	30	20	HBED	
O=C(O)C#CC(=O)N1CC2(CCCN2C(=O)c2ccc(-n3c(O)nnc3O)cc2)C1	1844740089	DBIJEIVSUQLDHF-UHFFFAOYSA-N	411.374	-0.417	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NCCNS(=O)(=O)c2ccc(F)cc2F)CCO1	499674674	IQVPUFFQZJJMEA-NSHDSACASA-N	410.424	-0.698	30	20	HBED	
CCO[C@H]1COCC[C@@H]1NC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1	502039115	GMHZHRMVXTZDQE-HOTGVXAUSA-N	404.471	-0.441	30	20	HBED	
CCN(CCCNC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)S(C)(=O)=O	575959154	LBDCKBZMONASKH-UHFFFAOYSA-N	402.498	-0.376	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NCc2ccc(OCCOC)cc2)CC1	761024539	PHEWTZXMADZJDP-UHFFFAOYSA-N	424.523	-0.587	30	20	HBED	
C=Cn1cc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(CCOC)c2=O)cn1	772276210	ABBUFPFNOSKSST-UHFFFAOYSA-N	415.475	-0.785	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N[C@H]3CCCN(O)C3=O)cc2)CC1	816754272	ABJVCWFEVXMDHP-INIZCTEOSA-N	424.479	-0.351	30	20	HBED	
O=C(CCN/C(O)=C1/N=CC=CC1=O)OCC(=O)N1CCN(c2cnccn2)CC1	1320906307	UWUCIKFKKYWPEO-HNENSFHCSA-N	414.422	-0.415	30	20	HBED	
COCCN(C)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1	1712426556	VBWAHNJOPVEMPT-CABCVRRESA-N	412.516	-0.513	30	20	HBED	
N=C(N)SCC(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1779106291	ZURFDPLZDCMLMB-ISQZDRBESA-N	413.500	-0.028	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@]2(CN(C(=O)CN3C(=O)CNC3=O)CCO2)C1	1783190471	XZJMQPVXOVGQOV-INIZCTEOSA-N	400.382	-0.421	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](O)Cc3ccccc3)[C@H]2C1	1790957407	JCQKQNCSZRCBJR-XSLAGTTESA-N	400.431	-0.342	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1cc(C)no1)C2	1792484586	PHNYAEIYQHVMIX-CXMDPZGFSA-N	402.451	-0.026	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCCC1=O)C2	1795598601	LZAUTJWLPDBGSI-JLVBRIDZSA-N	405.499	-0.520	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](S)C(C)C)C2	1797584058	MVDAUAQFVYMWAO-KBRXKUPHSA-N	403.501	-0.405	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CN2CCNC2=N)C3)c1	1799799088	FKFHIMRSSVQCPO-IZZQQSIFSA-N	410.478	-0.090	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN(C)C(=O)C(=O)O	1800259143	NZOJPWVOPMZXKK-ZMJPVWNMSA-N	401.485	-0.927	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@@](C)(O)CC(=O)O	1801006134	DYEPXJXPBNTYTJ-KJUPFNPJSA-N	412.483	-0.235	30	20	HBED	
O=C(O)CSCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1801021827	NXOQVEQKHUBCNB-VJDUQAHASA-N	412.512	-0.135	30	20	HBED	
Cn1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C4(C#N)CC4)C3)C2)c1=O	1831884161	RFGUIYGLJBLALY-FQEVSTJZSA-N	400.435	-0.241	30	20	HBED	
Cc1cccc(CCC(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)n1	1832619115	WCHJZUWARBFRAO-NRFANRHFSA-N	415.446	-0.133	30	20	HBED	
CN1N=C(C(=O)NC2CCN(C3CCN(C(=O)C#CC(=O)O)CC3)CC2)CCC1=O	1833691523	WYWUAUGVYOHNSC-UHFFFAOYSA-N	417.466	-0.746	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ncc[nH]3)CCO2)C1	1833715077	NTSVBSMUGIJGAN-LJQANCHMSA-N	404.471	-0.238	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccnn1C)CCO2	1834230605	QFHIAMXMCAPXQG-FBQMEGEOSA-N	417.466	-0.652	30	20	HBED	
N#CCCC(=O)NC1CCN(C2CCN(C(=O)[C@@H](O)N3CCOCC3)CC2)CC1	1834604625	GYGWUSVGOGYUOV-HXUWFJFHSA-N	407.515	-0.488	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cncn3)C2)C1	1837397872	XGFYGQYFXFQLMV-HNAYVOBHSA-N	407.471	-0.692	30	20	HBED	
CC(C)(C)c1cc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)[nH]n1	1840042284	LNCHFAWWOGBXHW-HXUWFJFHSA-N	418.450	-0.135	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1840168791	SHNFPZUMFUZXHF-IBGZPJMESA-N	404.471	-0.421	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCc2nn(C)c(=O)cc2C1	482500465	ARJUNHUFBWJIDE-GFCCVEGCSA-N	401.448	-0.096	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@H]1CS(=O)(=O)CCO1	509619061	FFNRQQHNGIDANK-YPMHNXCESA-N	401.466	-0.845	30	20	HBED	
N#Cc1cccc(N2CCN(C(=O)CNS(=O)(=O)c3c[nH]c(C(N)=O)c3)CC2)n1	544865388	PCSLRUUDGXENFK-UHFFFAOYSA-N	417.451	-0.993	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCCCN2C(=O)NC3(CCCC3)C2=O)C1=O	550423239	RUZQMPDEYVSPCL-CQSZACIVSA-N	419.482	-0.397	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(C(=O)N(C)C)cc2)CC1	550690627	KXASUGLSPPVAOB-UHFFFAOYSA-N	415.494	-0.549	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1C[C@@H](C)S(=O)(=O)[C@H](C)C1	555056391	FAQNVNBJPNQOSR-CHWSQXEVSA-N	416.463	0.420	30	20	HBED	
COCCO[C@H]1COCC[C@H]1NC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1	574598262	ZDAQAPQFDMSHMT-SJORKVTESA-N	417.466	-0.461	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@@H](C)C(=O)N2CCC(C(=O)OC)CC2)C1=O	726042248	GYSRKHRTMKDQEF-NSHDSACASA-N	409.395	-0.694	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CNC(=O)c2ccccc2OC(F)F)CC1	728608701	QKBVIFJSJNFWMD-UHFFFAOYSA-N	408.405	-0.089	30	20	HBED	
N#C[C@@H](C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C(=O)N1CCS(=O)(=O)CC1	732909799	FXLWBXJNKLKDAL-AWEZNQCLSA-N	414.443	-0.078	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCC[C@]23NC(=O)NC3=O)c1	744627412	NQDSHBQYFHFZFP-UGSOOPFHSA-N	404.448	-0.294	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)CN3C(=O)NC(=O)C3(C)C)CC2)o1	745045988	UQCYKAFTTSTSGG-UHFFFAOYSA-N	418.410	-0.623	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1	753466008	ADYJTCDROZCFAG-UHFFFAOYSA-N	417.509	-0.616	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)N2CCN(c3cccc(C)c3)CC2)CC1	761038464	VKQSCATWPDNPOQ-UHFFFAOYSA-N	419.551	-0.271	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN(CC(=O)NC2CCCCC2)CC1)[C@H]1CCCO1	809306879	WDMIMZFSRWQTBS-ZWKOTPCHSA-N	404.511	-0.124	30	20	HBED	
Cn1c(=O)c2ccc(C(=O)NS(=O)(=O)Cc3ccccc3C#N)nc2n(C)c1=O	916178780	NAQKKLWBCSFYPX-UHFFFAOYSA-N	413.415	-0.236	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1CC(=O)N(C)C	1510217739	KULLTCFTCDOUQJ-OCCSQVGLSA-N	424.531	-0.847	30	20	HBED	
CN(CCNS(C)(=O)=O)c1nnc(-c2cccc(C#N)c2)n1C[C@]1(O)CCOC1	1517329628	QTPYMHIRESAOCB-GOSISDBHSA-N	420.495	-0.046	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1CCS(C)(=O)=O	1741675556	CXWGDLIOCPLUEU-CQSZACIVSA-N	409.516	-0.363	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)[C@@H]3C[C@H](O)CN3)C2)c1	1780601143	AAZDSFMRGSNIIF-JTWUUNPKSA-N	401.467	-0.263	30	20	HBED	
CCC[C@@H](NC(C)=O)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC(=O)O)C2	1783190318	MNUYJKXCEDSHDI-JXXFODFXSA-N	407.467	-0.107	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)S)C[C@@H]21	1784444948	RSFADUAHYYTPCE-PEDHHIEDSA-N	407.558	-0.388	30	20	HBED	
C=CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CS(=O)(=O)CC)C[C@@H]21	1784500256	LFOUFQNZAXQANX-VGWMRTNUSA-N	402.513	-0.008	30	20	HBED	
N#CC1(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CN4CC(=O)NC4=O)[C@H]3C2)CCC1	1785031139	ODOOTPAFWWAVGC-IHRRRGAJSA-N	403.439	-0.788	30	20	HBED	
N[C@H](CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21)c1cccnc1	1786932348	XKDQYTHFEPZHSU-NXOAAHMSSA-N	400.435	-0.461	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN(C)C(=O)C(=O)O)[C@H]2C1	1790634877	RLLLBHJGXDWJHI-QPSCCSFWSA-N	411.455	-0.900	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CNC(=O)C(F)(F)F)[C@H]2C1	1791311970	UGAIMFREOPXOQA-RFGFWPKPSA-N	419.400	-0.317	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(=O)ccn1C)C2	1792489660	FJPSJVKRWMCNGD-CXMDPZGFSA-N	414.462	-0.553	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(=O)Nc1cccnc1	1797888120	WUESOMYVPHMBSL-PNBKFKSVSA-N	400.435	-0.352	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2	1797940890	CEJXMLIYWGQQLP-PDOICOKGSA-N	417.506	-0.035	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1797942111	UYIGXJODHKLOSP-VESFRYNUSA-N	405.499	-0.262	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H](O)NC(=O)OCC	1798263649	YNNGLUXOLUBCLE-XBHZLDBQSA-N	408.455	-0.453	30	20	HBED	
O=C1C[C@@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC2(O)CCCCC2)C3)CN1	1800523792	BLSHCHZSLOMXJU-OAFZBRQQSA-N	403.479	-0.589	30	20	HBED	
C#CCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](Cc1cnc[nH]1)NC(C)=O	1801290249	RADREWJYPYSVIO-LORHWOILSA-N	401.467	-0.540	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2)n1cncn1	1801357738	VHKGEXLXYLAHSV-NCVIUDFVSA-N	403.487	-0.100	30	20	HBED	
C[C@H](NC=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COc1ccccc1C#N	1801991681	FSXQPZYYPNLQNK-AMVTXUCVSA-N	400.435	-0.339	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831216590	TWNGRDQFNTUHNA-PXNSSMCTSA-N	407.467	-0.993	30	20	HBED	
Cn1cnc(C(=O)N2CCO[C@]3(COCCN(C(=O)/C=N/N4CCCCC4)C3)C2)c1	1834445319	BZQFULIMSGYQBG-OKFCBPFISA-N	418.498	-0.038	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](C)NC(=O)NCC)CCO2)C1	1837374776	JLOLHCRZENKIQR-JXXFODFXSA-N	424.498	-0.811	30	20	HBED	
C/C(=C/C(=O)N1CCOC[C@@]2(C1)CN(C(=O)/C=N/N1CCCCC1)CCO2)C(=O)O	1837446956	LBOIOGPZCZONNF-NXCDVGNQSA-N	422.482	-0.055	30	20	HBED	
Cc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c(C)n1	1838363843	JADOGJORXWBQMP-HXUWFJFHSA-N	401.419	-0.144	30	20	HBED	
CCNC(=S)NCC(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1839653087	JNSRGXYNKFRGNN-SFHVURJKSA-N	409.512	-0.769	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)CN4CCCCC4=O)CCO3)C2)CC1	1840104052	DGGWDJIILDOGCV-FQEVSTJZSA-N	404.467	-0.241	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](COC)NC(C)=O)C2)C1	1840168207	DKRIBKRCUQMPNQ-FXAWDEMLSA-N	409.483	-0.603	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCCC12CN(C(=O)[C@@H](Cc1cnc[nH]1)NC(C)=O)C2	1841602844	YQSYEDFPSCWIMV-WMLDXEAASA-N	401.467	-0.301	30	20	HBED	
C=C(C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCCN(S(C)(=O)=O)CC1	460935839	XEBCQSRYVRZVLJ-ZDUSSCGKSA-N	420.561	-0.064	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)C(=O)NCc3cccc(OCC(N)=O)c3)CC2)nc1	478747584	QFSYYNNFYJWVIL-UHFFFAOYSA-N	422.445	-0.218	30	20	HBED	
N#Cc1cc(NC(=O)C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)ccc1Cl	490038975	BGZHSEWKIVHENZ-UHFFFAOYSA-N	402.802	-0.492	30	20	HBED	
CC(C)NC(=O)C(=O)N1CCN(C(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)CC1	538080639	PWGZVEFTYJJOBE-UHFFFAOYSA-N	417.470	-0.356	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)OCC(=O)NCc1ccc(C#N)cc1)c(=O)n2C	746554979	OOMPCECJDYKLJK-UHFFFAOYSA-N	410.390	-0.835	30	20	HBED	
COCCCS(=O)(=O)NCC(=O)N[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C#N	756921232	UDLBGHQLERMIPQ-STQMWFEESA-N	404.489	-0.182	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2nccc3c(S(N)(=O)=O)cccc23)CC1	783578337	MVOYRECJJRBTAK-UHFFFAOYSA-N	415.475	-0.611	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)[C@H]3CCCS3(=O)=O)C2)C1	1782951130	ADDYKHKYQWUZAF-RKVPGOIHSA-N	400.497	-0.015	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](C)n3cnnn3)C2)C1	1784597790	MTJAESSKMJCXLG-KDOFPFPSSA-N	406.443	-0.427	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](C)n3cnnn3)C2)C1	1784597792	MTJAESSKMJCXLG-KSSFIOAISA-N	406.443	-0.427	30	20	HBED	
C[C@H](C(=O)N1CC[C@]2(CN(C(=O)/C=N/O[C@@H]3CCCCO3)CCO2)C1)n1cnnn1	1784597922	GQWIMGVSPZYXDJ-VBDKDBDFSA-N	421.458	-0.407	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1CC1	1793260198	HUYFPVVIBDSMPA-AMVTXUCVSA-N	411.462	-0.402	30	20	HBED	
C=CCC(F)(F)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(=O)n3[nH]nnc3n1)C2	1800544144	MBLYFXATSRLBPM-DDFAGTSDSA-N	423.380	-0.773	30	20	HBED	
C#CCCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(=O)n3[nH]nnc3n1)C2	1801165595	XOGSIIFTSOGJTH-FVCICTRLSA-N	413.438	-0.791	30	20	HBED	
CC(=O)NCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](S)C(C)C)CCO2	1831498247	MHSMQNGYPPGDRA-WMZOPIPTSA-N	401.529	-0.077	30	20	HBED	
N#CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCNC(=O)c1ccc[nH]1)CCO2	1832875407	DNLIWJIXLOTJBT-LJQANCHMSA-N	403.439	-0.495	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc[n+]([O-])c3)CCO2)C1	1833274339	UQUTUKUPBBUEPJ-LAUBAEHRSA-N	419.478	-0.037	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CCC(=O)N1)CCO2	1835316245	XYIPFTCHQUPLRU-KHYOSLBOSA-N	410.471	-0.478	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCN3CCOCC3)CCO2)C1	1835441238	SMMFWKMJIVHCGP-NQIIRXRSSA-N	423.510	-0.797	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cnc[nH]3)C2)C1	1837396652	ICCCGUCUXMSXMY-JXFKEZNVSA-N	406.483	-0.018	30	20	HBED	
COC(OC)C(=O)N1CCOC[C@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837560162	QVNJFRCZPUBCDC-LKQKOTCASA-N	409.439	-0.226	30	20	HBED	
C=CCOc1cccc(NC(=O)C(=O)NCCC(=O)N[C@@H]2CCS(=O)(=O)C2)c1	143359333	DTGAMOOYZTYUBK-CQSZACIVSA-N	409.464	-0.001	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NCc2ccc(N3CCCS3(=O)=O)cc2)CCO1	409501121	ORLCQSFAZUZLLJ-OAHLLOKOSA-N	400.482	-0.215	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccc(F)c2C(=O)OC)CC1	513253798	DPWIWDFLQWBUHN-UHFFFAOYSA-N	406.414	-0.003	30	20	HBED	
COCc1nc2n(n1)C[C@@H](NC(=O)C(=O)N1CCN(c3ccc(C#N)cn3)CC1)CC2	514666592	XFVCIZPFISQZEY-HNNXBMFYSA-N	424.465	-0.529	30	20	HBED	
N#CCCN(CC(=O)N1CCN(CC(=O)N2CCOCC2)CC1)Cc1ccco1	531143100	QTMSZLRPKHUJTR-UHFFFAOYSA-N	403.483	-0.002	30	20	HBED	
CN(C)C(=O)NCCN(C)C(=O)C(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O	554691453	FZIKKGYVTKZCBV-MRXNPFEDSA-N	414.466	-0.101	30	20	HBED	
C[C@H](CC#N)N(C)C(=O)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)nc1	615248918	DATSAHNTMPBRNG-CYBMUJFWSA-N	408.484	-0.138	30	20	HBED	
CS(=O)(=O)NCCn1c(=C(C#N)C#N)sc(=Cc2ccc3c(c2)CCO3)c1=O	727164410	OIEBYTYTQXVGKT-UHFFFAOYSA-N	416.484	-0.579	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CCc2ccc(S(=O)(=O)NC)cc2)CC1	729257164	UYTPBAKRMHEGOL-UHFFFAOYSA-N	420.535	-0.189	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)NC[C@H]2CCC[C@@]23NC(=O)NC3=O)cc1	744625260	NAXSTTMUAIPQFD-FZKQIMNGSA-N	404.448	-0.294	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@@H](C)C(=O)NC(=O)Nc2ccccc2F)CC1	761023804	KRLWCYXUIPMCRV-ZDUSSCGKSA-N	411.459	-0.053	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)Nc2ccccc2C(=O)NC2CC2)CC1	761033213	UMJAZKKHPDOKKS-UHFFFAOYSA-N	419.507	-0.398	30	20	HBED	
Cn1c(=O)nc(O)c2nc(CCC(=O)NS(=O)(=O)CC3(C#N)CCCC3)[nH]c21	779317441	GJVJAWDQKRZYLX-UHFFFAOYSA-N	408.440	-0.175	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(CCCNS(=O)(=O)N2CCO[C@H](C#N)C2)CC1	800008967	KYNUQBSPZKAPOM-OAHLLOKOSA-N	417.532	-0.012	30	20	HBED	
Cc1c(C(=O)NS(=O)(=O)c2cncc(C#N)c2)cnc2c1c(=O)n(C)c(=O)n2C	813980916	KVHKGDLGPSZPQN-UHFFFAOYSA-N	414.403	-0.674	30	20	HBED	
C=CCn1cc(C(=O)N2CCC[C@@](CO)(NC(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C2)nn1	1056029555	PATIAYBACDJWDD-OKBPXRLSSA-N	401.467	-0.029	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)C1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1	1116552648	FKGATGXIZQMHJH-UHFFFAOYSA-N	418.541	-0.154	30	20	HBED	
CC(=O)NC[C@H]1CN(c2ccc(C#N)c(N3CCO[C@@H](CNC(C)=O)C3)n2)CCO1	1320931487	SZIJYYWGDQBOHU-ROUUACIJSA-N	416.482	-0.364	30	20	HBED	
N#C[C@@H](C(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1)C(=O)N1CCS(=O)(=O)CC1	1342584973	SHWOSKHIMUGWCU-HIFRSBDPSA-N	404.448	-0.604	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@@]3(CN(C(=O)CCN4C(=O)C=CC4=O)CCO3)C2)c1	1780330758	HFFWZFRFXNAUSK-HXUWFJFHSA-N	411.418	-0.355	30	20	HBED	
C=C(C(=O)N1CC[C@]2(CN(C(=O)CN(C)C(=O)C(=O)O)CCO2)C1)C(F)(F)F	1783211510	UUXSNJAPMBGARI-HNNXBMFYSA-N	407.345	-0.522	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cccc(=O)n3O)C[C@@H]21	1784478602	BRRWYJFSPFMNEH-JKQORVJESA-N	403.435	-0.283	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(O)n(C)n1)C2	1792484181	GMHVIUHZIRLIOU-BBHUDJRVSA-N	403.439	-0.813	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2)c1nc[nH]c1[N+](=O)[O-]	1796402798	CXTGEXKOONDSGP-BBZZDDAKSA-N	419.442	-0.007	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3cc(C)[nH]n3)C2)C1	1831396532	NQELGXJTYGWETA-OXQOHEQNSA-N	404.467	-0.245	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(CO)on3)C2)C1	1831396819	LCSCXUXGRIIGFM-LIRRHRJNSA-N	407.423	-0.725	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)n3ccnn3)C2)C1	1831402399	YEWIOSWCYVVQDS-FRQCXROJSA-N	405.455	-0.666	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3C)C2)C1	1831435409	SBJOKCKRSXXFKD-GQIGUUNPSA-N	409.483	-0.345	30	20	HBED	
Cc1cccc(CCC(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)n1	1832619122	WCHJZUWARBFRAO-OAQYLSRUSA-N	415.446	-0.133	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc4n(n3)CCC4)CCO2)C1	1837088801	PPBLULKLLBXOCY-IIBYNOLFSA-N	416.478	-0.062	30	20	HBED	
Cc1ccc(O)c(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1	1838894170	GWEJULJTFRTYNL-FQEVSTJZSA-N	402.403	-0.141	30	20	HBED	
COc1cscc1C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840042916	WBTIEXOOQLNPCA-SFHVURJKSA-N	408.432	-0.085	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)CCO1	409554148	ZFXIEILOOJIVSX-CQSZACIVSA-N	408.436	-0.358	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(S(=O)(=O)CC1(C#N)CCCCC1)C2	466759104	SPSBXPWZXFGDDZ-UHFFFAOYSA-N	410.500	-0.248	30	20	HBED	
COC(=O)C1CCN(S(=O)(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)CC1	472200306	IUKSKAMWMOJEGF-UHFFFAOYSA-N	410.500	-0.148	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCCN(CC(=O)N3CCCC3)CC2)C1=O	498469547	KSVDKQYGGUUTLO-UHFFFAOYSA-N	405.455	-0.880	30	20	HBED	
Cn1c(=O)c2c(ncn2CCN2C[C@@H](C#N)[C@@]3(C2)C(=O)Nc2ccccc23)n(C)c1=O	513672138	OMRODGTYDWSSNV-LRTDBIEQSA-N	419.445	-0.221	30	20	HBED	
COCCN(C)CCNC(=O)C(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O	557301900	HBFJUYNHWRLCFD-QGZVFWFLSA-N	401.467	-0.136	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCc2cccc(OC)c2OC)CC1	568669773	XKCPXZUXQIVKAR-UHFFFAOYSA-N	418.494	-0.191	30	20	HBED	
Cc1cc(C=c2sc(=C(C#N)C(=O)N3CCCC3)n(CC(N)=O)c2=O)ccc1F	609220770	GLFWPZVFLFGMKI-UHFFFAOYSA-N	414.462	-0.032	30	20	HBED	
N#CCc1ccccc1S(=O)(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	619571831	CIYASVYLZQZBTF-UHFFFAOYSA-N	406.464	-0.556	30	20	HBED	
COC[C@H](C)S(=O)(=O)NC(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21	744137493	QXOZUIXWMZAFSV-MNOVXSKESA-N	403.482	-0.015	30	20	HBED	
N#Cc1ccc(Cl)c(NC(=O)C(=O)NCCS(=O)(=O)N2CCOCC2)c1	756170728	UXUCECZKXVWNHH-UHFFFAOYSA-N	400.844	-0.072	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN(C)Cc2ccccc2S(N)(=O)=O)c1=O	814232784	LZQNQZMAHWTGRN-UHFFFAOYSA-N	421.479	-0.719	30	20	HBED	
CC(=O)N1CCN(CCn2c(-c3ccc(C#N)cc3)nnc2N2CCNC(=O)C2)CC1	1690866362	POGKVHKCKBHOMF-UHFFFAOYSA-N	422.493	-0.083	30	20	HBED	
N#C[C@@H]1CN(c2nnc(-c3cccnc3)n2C[C@]2(O)CCS(=O)(=O)C2)CCO1	1731189712	NCKFIXHXMQROIK-RHSMWYFYSA-N	404.452	-0.382	30	20	HBED	
CCS(=O)(=O)NCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)C[C@H](C)C#N	1747444698	OKJZBKHYSRPRQE-OLZOCXBDSA-N	418.545	-0.285	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@]3(CN(C(=O)COc4ccc(O)nn4)CCO3)C2)c1	1780336041	XDXTWNAAWNJXSY-IBGZPJMESA-N	412.406	-0.096	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(CN(C(=O)CN3CCOCC3)CCO2)C1	1781266899	DIJORKQBHVPONC-FQEVSTJZSA-N	409.483	-0.342	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cnn3ccncc13)C2	1782010760	XYQQLEZEDDRNKY-OXQOHEQNSA-N	411.418	-0.055	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CCO[C@@]4(CCN(C(=O)C#CC(=O)O)C4)C3)c2c1	1783563357	PFKGLNPYOORUTM-HXUWFJFHSA-N	407.386	-0.034	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H]3CCNC(=O)C3)C2)C1	1784040954	RRGBBOCFDTXNCC-FOIQADDNSA-N	407.467	-0.148	30	20	HBED	
O=C(/C=N/N1CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3C[C@H](O)CN3)C[C@@H]21	1788604219	XOCCGZHCQSJMBI-VGXCUDMASA-N	407.515	-0.839	30	20	HBED	
Cc1cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CC#N)n(-c2cccc(=O)n2C)n1	1795080957	CAURDNJIHOHJOZ-YVWYUNDQSA-N	424.461	-0.004	30	20	HBED	
C=CCOCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNCP(=O)(O)O	1795519300	MPRJXTLJAAXHBZ-XOIINTDNSA-N	419.415	-0.716	30	20	HBED	
C[C@@H](NC=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1n[nH]c3ccc(C#N)cc13)C2	1799293180	MWMYUGCJBCEJCP-MBMVNNNZSA-N	410.434	-0.228	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=C/c1ccc(O)c(O)c1O	1802079364	CWBMNPCPAWTAMB-RJSSMCAOSA-N	416.386	-0.506	30	20	HBED	
CN(CC(=O)N1CC[C@@H](CNC(=O)CCC#N)[C@@H]1c1cccnc1)C(=O)C(=O)O	1806871428	IRLPWIVJRSHDAC-YOEHRIQHSA-N	401.423	-0.066	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)C(C)=O)C2)C1	1829762974	VPFXUEZPDYUJOG-IZRJCCQOSA-N	421.494	-0.084	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc[n+]([O-])c3)C2)C1	1831418866	GVBDWGVLSDPOGX-JXFKEZNVSA-N	405.451	-0.019	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cnsn1)CCO2	1833521776	DAVAJSUZOKIERO-JXCVUKRWSA-N	421.479	-0.534	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCC(N2CCC(NC(=O)CCC#N)CC2)CC1	1834605002	SSWSHHSZGXTYJB-QGZVFWFLSA-N	409.487	-0.074	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1837401294	XWFHOPIGCSFMNV-FOIQADDNSA-N	420.466	-0.587	30	20	HBED	
N#CCC(=O)N1CCOC[C@@]2(CN(C(=O)/C=C/C(=O)NCc3ccco3)CCO2)C1	1837637466	PCTRFGQKTRWPQG-YADGQWAMSA-N	416.434	-0.178	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)C3=NN(c4ccccc4)C(=O)C3)C2)C1	1839808610	WSYUYDSOQTUDBT-NRFANRHFSA-N	410.430	-0.131	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](COC)NC(C)=O)C2)C1	1840168208	DKRIBKRCUQMPNQ-PXNSSMCTSA-N	409.483	-0.603	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)n(C)c1=O	15742302	DLNFWBWQGNACPT-UHFFFAOYSA-N	421.461	-0.350	30	20	HBED	
N#Cc1ccc(Cn2cnc(NC(=O)C(=O)N[C@H](Cc3ccccc3)C(N)=O)n2)cc1	438724400	OSEIYSYCQPRIAN-QGZVFWFLSA-N	417.429	0.349	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@@H]1CS(=O)(=O)CCO1	509619060	FFNRQQHNGIDANK-WCQYABFASA-N	401.466	-0.845	30	20	HBED	
N#Cc1ccc(CN2CCN(C(=O)C(=O)NCCNC(=O)c3cnccn3)CC2)cc1	578779734	JNPFDOPIVAPAAJ-UHFFFAOYSA-N	421.461	-0.461	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)CC1	728589570	IBSMAOKOHSHXDA-UHFFFAOYSA-N	404.492	-0.349	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H]1CCCO1	773799357	RCHINHLJAFTBPT-IAGOWNOFSA-N	421.475	-0.057	30	20	HBED	
CCOC(=O)Nc1ccc(NC(=O)C(=O)N2CCN3C(=O)NC(=O)[C@H]3C2)cc1C#N	785211313	LKZVQRDLDJTOLE-CYBMUJFWSA-N	414.378	-0.172	30	20	HBED	
C#CCC[C@@H](O)CNC(=O)C(=O)Nc1ccc(CC(=O)N2CCN(C)CC2)cc1	799288034	WEHQAFVYOSWGAH-GOSISDBHSA-N	400.479	-0.168	30	20	HBED	
C#CCN(C)CCCNC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	815860878	FJMNGQDSKKPNDP-UHFFFAOYSA-N	422.507	-0.283	30	20	HBED	
CC(=O)OC[C@H](CO)NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	1321207029	LNFHMZYGUZNWRH-INIZCTEOSA-N	409.464	-0.001	30	20	HBED	
C[C@H](Sc1nncn1C)C(=O)NCC#CCNC(=O)[C@H](C)Sc1nncn1C	1337727947	JRRPKNKDKVYHEZ-RYUDHWBXSA-N	422.540	-0.159	30	20	HBED	
CS(=O)(=O)N1CC[C@H](Cn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)C1	1519531652	UFVSYLGFCDNJMC-BFHYXJOUSA-N	423.499	-0.761	30	20	HBED	
C[C@H](CC(=O)N(CCN(C)C)CC(=O)N(C)C)/N=C1/NS(=O)(=O)c2ccccc21	1645178810	YOZCXXQZVQLTAN-CQSZACIVSA-N	423.539	-0.018	30	20	HBED	
N#Cc1ccc(N2CC[C@H](N3CCN([C@@H]4CS(=O)(=O)C[C@@H]4O)CC3)C2=O)cc1	1657881286	WDGDEHOMONPPFM-KSZLIROESA-N	404.492	-0.561	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CC[C@@]2(C1)CN(C(=O)CN1CCOC1=O)CCO2	1779135364	ZNPDYEWXGPABPQ-DKLCPLSMSA-N	404.423	-0.019	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCO[C@]2(CCN(C(=O)CN(CCO)CCO)C2)C1	1783256696	GQPRDXFMJZGRTQ-QFIPXVFZSA-N	415.490	-0.845	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCC#N)C[C@@H]21	1788639393	BLRNVJFBTXZOJK-QAETUUGQSA-N	409.439	-0.235	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nsnc1NC	1792482618	YKGBZPZJONYHIB-VNVLAPRQSA-N	420.495	-0.359	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C(=O)O)ncn1)C2	1793354995	WSMGYRHDLLFEOO-JFILPPLUSA-N	404.423	-0.031	30	20	HBED	
C=CCC(F)(F)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1C(=O)CNC1=O	1793764539	UWIGFHSUFPKLRE-GNXNZQSNSA-N	400.382	-0.661	30	20	HBED	
N=C(N)SCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2	1795505633	VNQZFGHLZGZCPN-XOIINTDNSA-N	408.524	-0.099	30	20	HBED	
O=C(C/N=C/c1ccco1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(=O)n2[nH]nnc2n1	1796572347	JOWHYDHTHBGLJR-AMHMBQMMSA-N	424.421	-0.224	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCc1nc(N)n[nH]1)C2	1799394509	JHTIQTCDTLHLTO-NFFDBFGFSA-N	407.475	-0.290	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNC(=S)NCC	1800186024	ZRGPDLRBUYXOST-FQLMCAECSA-N	412.556	-0.367	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CC(c3ccccc3)=NO1)C2	1800774102	PCYOUZPXRXXZLB-MQJTVSLUSA-N	411.414	-0.143	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@@H](CNC(=O)C2=NNC(=O)C2)[C@H]1c1cccnc1	1810211769	IJBGHVOIGSSWHU-PGHKVSDBSA-N	424.461	-0.178	30	20	HBED	
CC(C)(C#N)C(=O)N1CC[C@@H](CNC(=O)CN(CCO)CCO)[C@H]1c1cccnc1	1812711852	DMFXCJGUKYFPKA-PKOBYXMFSA-N	417.510	-0.076	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)NC(=O)C=C)C2)C1	1831427281	SVVDCRCUDYUDSP-YRNRMSPPSA-N	409.483	-0.275	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3C=CCN3)C2)C1	1839173822	NNOKLCQEPGRMCD-JXFKEZNVSA-N	407.467	-0.520	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)n3ccnn3)CCO2)C1	1839705702	PDHWCFLABUZGRV-FCEWJHQRSA-N	407.471	-0.113	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccncc3=O)C2)C1	1839846147	KFQGSZXJMHBQME-OXJNMPFZSA-N	404.467	-0.088	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCN3CCOCC3)CC2)cc1	26182567	WZMHOBYVEMBVSS-UHFFFAOYSA-N	407.496	-0.094	30	20	HBED	
C[C@@H](C#N)CN(C)S(=O)(=O)N(CCCN1CCOCC1)[C@@H]1CCS(=O)(=O)C1	409550603	AQEBZXVWCASYIK-JKSUJKDBSA-N	422.573	-0.466	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1C[C@H]1CCOC1	441922449	MCWRKSYUGVPNRZ-CYBMUJFWSA-N	401.492	-0.291	30	20	HBED	
N#C[C@@H]1CN(C(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)CCO1	520702316	YULLDOFTWDSYRF-OAHLLOKOSA-N	408.484	-0.533	30	20	HBED	
N#Cc1cc(Cl)ccc1-n1ccc(NC(=O)C(=O)NCC(=O)N2CCOCC2)n1	566935513	VNYAPPMAHSOALI-UHFFFAOYSA-N	416.825	0.311	30	20	HBED	
N#Cc1c2c(cn(CC(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)c1=O)CCC2	582220905	LEXMZUUEFRRLRW-HNNXBMFYSA-N	404.492	-0.460	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(F)cc2F)c(=O)n1CC(N)=O	608911353	BHBSYHVBHXBBEO-UHFFFAOYSA-N	404.398	-0.521	30	20	HBED	
CN1CC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O	609115505	UJBFCCQABLJRLZ-UHFFFAOYSA-N	405.436	-0.715	30	20	HBED	
CNC(=O)C[C@@H]1SC(=Nc2ccc(C(N)=O)cc2)N(CC(=O)NCCOC)C1=O	726401401	PHKMRXRZWQSAOH-ZDUSSCGKSA-N	421.479	-0.384	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCO3)CC1	728573751	UIXLPLQFJRVUCI-UHFFFAOYSA-N	403.395	-0.371	30	20	HBED	
CCn1c(O)nc2cc(C(=O)[C@@H](C#N)C(=O)N3CCS(=O)(=O)CC3)ccc2c1=O	732911189	ZNNJKSHKDBZDBZ-CYBMUJFWSA-N	418.431	-0.299	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2ccc(Br)cn2)c(=O)n(C)c1=O	771892093	XTMLBSVHVYYXGS-UHFFFAOYSA-N	402.230	-0.446	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	783345947	ASLLPQVRERAYPQ-UHFFFAOYSA-N	403.482	-0.408	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccccc2F)c(=O)n1CCOC	916198308	LIKSUVQPXUNKQG-UHFFFAOYSA-N	405.451	-0.039	30	20	HBED	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)NC(=O)N[C@H]1CCS(=O)(=O)C1	916440401	WXUJOAQHGOXDHW-YPMHNXCESA-N	409.420	-0.118	30	20	HBED	
C=CCNS(=O)(=O)c1cc(C(=O)N2CCNC(=O)[C@H]2CC(=O)OC)ccc1F	918079454	HUGASHMJPKNICS-CYBMUJFWSA-N	413.427	-0.206	30	20	HBED	
CN(CCNS(C)(=O)=O)C(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21	1339017135	HLULOXFZRXJILT-UHFFFAOYSA-N	402.498	-0.487	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CC[C@]2(C1)CN(C(=O)c1c[nH]c(=O)cn1)CCO2	1779066161	GHKXJIVDNMOYBA-NRFANRHFSA-N	414.462	-0.088	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3ccccc3=O)C[C@@H]21	1784479821	JXQVBLYXUDFZPS-XSLAGTTESA-N	401.463	-0.134	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3C(=O)CNC3=O)[C@H]2C1	1784952516	CVQSLPMLNVFVRF-QPSCCSFWSA-N	423.470	-0.681	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCc3nc(N)n[nH]3)[C@H]2C1	1788504049	ULBAUYRMIWJFGZ-QPSCCSFWSA-N	404.471	-0.663	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3C(=O)CNC3=O)C[C@@H]21	1789953347	BFCKTYTUPOJHMT-AJNGGQMLSA-N	423.470	-0.681	30	20	HBED	
COc1ncc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)cc1F	1791073988	JYZNFJGLCJTBOL-WHOFXGATSA-N	405.382	-0.089	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCc1cnn(C)c1)C2	1792488768	RZQSEAQRPDCJJW-OSQPQIOTSA-N	415.494	-0.199	30	20	HBED	
O=C1CC[C@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/O[C@@H]2CCCCO2)C3)CN1	1792580974	YBWKBOXFUCJPFN-HJSVRXIASA-N	422.482	-0.369	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCOCC1)C2	1797781259	DSOCCSUBZMNTSU-RMFSNUHRSA-N	419.522	-0.393	30	20	HBED	
CC(=O)NCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1ccc(F)c(C#N)c1)C2	1800511887	CJNILSJHBIOCBY-CWPLJXCYSA-N	402.426	-0.034	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](N)[C@@H](C)CC)C2)C1	1829765313	UMJBJJIRCBTDPW-WBYBQGRESA-N	422.526	-0.325	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(O)nc(Cl)c1)CCO2	1833581581	VRBDCYSXFCRZLJ-SFHVURJKSA-N	423.809	-0.401	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCC(N2CCC(NC(=O)[C@@H](N)CN)CC2)CC1	1835066389	UZWZXWQEHGQLGQ-KRWDZBQOSA-N	407.563	-0.874	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)CSC(=N)N)CCO2)C1	1835512214	JIYIWTRIYCSSFU-FZKQIMNGSA-N	414.528	-0.357	30	20	HBED	
CC[C@@H](NC)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1835910747	YROBYEGVSKJFPP-OXQOHEQNSA-N	409.531	-0.277	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)Cn3nccn3)CC2)CC1	1836422114	XBFSFFHNRFMBBP-MRXNPFEDSA-N	402.499	-0.112	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)n(C)n3)C2)C1	1837395365	YEJYIRIUUDLOOZ-MGPUTAFESA-N	422.482	-0.231	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)Cn4ccncc4=O)CCO3)C2)CC1	1839663468	VDSZNBGVWZLFLW-LJQANCHMSA-N	401.423	-0.997	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)C3=NN(c4ccccc4)C(=O)C3)C2)C1	1839808611	WSYUYDSOQTUDBT-OAQYLSRUSA-N	410.430	-0.131	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc4[nH]ncc4c3)C2)C1	1840042623	FQIWOWPCDDIXSM-IBGZPJMESA-N	413.390	-0.884	30	20	HBED	
COCCn1nccc1C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)S)CCO2	1840160558	LJQKOPJWOVWCFK-KBXCAEBGSA-N	412.512	-0.082	30	20	HBED	
COC(=O)NCC(=O)N1CCO[C@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1840320141	BVGWPXDSYVGZIN-SVRLSDIQSA-N	422.438	-0.489	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCn3ccnn3)CCO2)C1	1840445761	LCEBKBJMJYVTEL-LPHOPBHVSA-N	405.455	-0.837	30	20	HBED	
CCOC(=O)N1CCC(N/C(N)=N/CCS(=O)(=O)N2CCSCC2)CC1	304758146	PPDWFMKLQRXYCE-UHFFFAOYSA-N	407.562	-0.110	30	20	HBED	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)Cn2cccc(C#N)c2=O)CC1	467199579	ADQUUMLXYHTUTB-UHFFFAOYSA-N	405.436	-0.142	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(C(=O)NCC)cc2)CC1	491145169	LDJYHSXFWMTREI-UHFFFAOYSA-N	401.467	-0.179	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CC(O)(CC#N)C3)cc2)CC1	506382011	QRQGJGBGQSLFFR-UHFFFAOYSA-N	406.464	-0.360	30	20	HBED	
C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CC)C(=O)[C@H]1C	554924326	JVHGJRLNNVUYCK-ZIAGYGMSSA-N	412.516	-0.146	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@H](C)[C@@H](C)N3CCOCC3)CC2)c1C#N	557702842	CLOQHMBBVNVSAK-GDBMZVCRSA-N	417.514	-0.526	30	20	HBED	
C=C(C)CN1CCC(NC(=O)C(=O)N2CCN(C(=O)[C@H]3CCCN3C)CC2)CC1	557731428	OTYYPGRZIHPFNR-GOSISDBHSA-N	405.543	-0.092	30	20	HBED	
CN(CCOCc1ccc(C#N)cc1)S(=O)(=O)N1CCN(S(C)(=O)=O)CC1	570195458	KLHDQDJFDYBIPQ-UHFFFAOYSA-N	416.525	-0.171	30	20	HBED	
CCNS(=O)(=O)[C@H]1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1	581224198	YRUZFQYZYDOPMK-AWEZNQCLSA-N	400.482	-0.623	30	20	HBED	
C#CCOc1ccc(NC(=O)C(=O)NCCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	731125108	YDXJVEVQLKRKEK-CQSZACIVSA-N	407.448	-0.553	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2ccc(C[C@@H]3CC(=O)NC3=O)cc2)CC1	742251039	OTMPLHONLBUTRN-GOSISDBHSA-N	410.474	-0.211	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCc1nc(N)nc(N(C)C)n1	767679316	HRDJPSAJUYHCPX-SNVBAGLBSA-N	405.440	-0.198	30	20	HBED	
C#C[C@@H](NCC(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1)[C@@H]1CCCO1	775789216	LBTUWMUWSLKANU-CVEARBPZSA-N	410.496	-0.105	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)N(C)[C@H]2CCNC2=O)c1	785289482	HTGHOZYYAJVMHW-OOJJEUIESA-N	421.479	-0.215	30	20	HBED	
C=C[C@@H]1OCCC[C@H]1C(=O)N1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)CN1CCN(C)C(=O)C1	997760013	DGZSNUZEZITMNL-ZBRFXRBCSA-N	404.511	-0.010	30	20	HBED	
N#Cc1ccc(F)c(CS(=O)(=O)NCCC(=O)N[C@@H]2CCS(=O)(=O)C2)c1	1320416526	FCRJRQSCAZPRNG-CYBMUJFWSA-N	403.457	-0.190	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@H]3CCOC3)n2CC2(O)CCS(=O)(=O)CC2)CCO1	1750387731	ZRTFMESMWMSAEX-UONOGXRCSA-N	411.484	-0.550	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](O)NC(=O)OCC)C2)C1	1778785857	SENGKXMJUGBEAK-NJSLBKSFSA-N	413.471	-0.546	30	20	HBED	
C#CCCCC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CN1CC(=O)NC1=O)C2	1782188295	VRTJHNPUVDNPCF-FOIQADDNSA-N	404.467	-0.144	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)CNC(=S)NCC)C2)C1	1782644371	KVRDCRIKHUWGQL-KUHUBIRLSA-N	412.556	-0.127	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)c4cc(=O)nc5cccnn45)C[C@@H]32)CC1	1786696621	DOYJDWWUYRSKCA-DZKIICNBSA-N	422.445	-0.013	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CC(=O)NC3=O)C[C@@H]21	1788572064	ZIKRNNIJDKDJBT-AJNGGQMLSA-N	422.482	-0.909	30	20	HBED	
O=C(C#CC1(O)CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)C3=NNC(=O)C3)C[C@@H]21	1788632354	NLMFCBGOPMYJRO-ZOBUZTSGSA-N	416.478	-0.459	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)n3ccnn3)[C@H]2C1	1790638978	QEMBNDMRMMORKC-WMMAEVBNSA-N	416.482	-0.323	30	20	HBED	
N#CCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nc3c(=O)[nH]c4ccccc4n3n1)C2	1795081419	ATNFRAAFNABBDP-DRXBFXEBSA-N	421.417	-0.312	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#Cc1ccccc1)C2	1797966154	ROOZVQNRSPLJBL-RCLSDMTESA-N	413.474	-0.221	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2	1799371927	XOSCFADUEVQYBK-CLWJZODNSA-N	417.506	-0.105	30	20	HBED	
COC(=O)CSCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830050558	MIPCZFSFCFOVKZ-GOSISDBHSA-N	413.496	-0.101	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](CC)NC(N)=O)C2)C1	1832452981	MYZBAHJEZXJLBR-KDOFPFPSSA-N	414.528	-0.191	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccn(C)n1)CCO2	1834240506	XLLDMPKOWVRXML-FBQMEGEOSA-N	417.466	-0.652	30	20	HBED	
COC(=O)c1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)CC#N)CCO3)C2)cn1	1834760765	PSBYXAWVUAXSQB-IBGZPJMESA-N	402.407	-0.148	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)CNC(C)(C)C)CCO2	1835609222	AMTFGOLPXWRASY-NGXITPROSA-N	422.526	-0.311	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3[nH]nnc3C)CCO2)C1	1836302548	DPNPKLDZXDQHAL-KSSFIOAISA-N	408.459	-0.016	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3cnc[nH]3)C2)C1	1837396656	ICCCGUCUXMSXMY-OXQOHEQNSA-N	406.483	-0.018	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](COC)NC(C)=O)CCO2	1837735175	GXVHHWSUTWBHKL-NQIIRXRSSA-N	423.510	-0.213	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](CCN)NC(=O)OC(C)(C)C)C2)C1	1839807146	UXDXKLGSKCFKOT-QRWLVFNGSA-N	424.498	-0.682	30	20	HBED	
CCOc1cnc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cn1	1840041170	WAYFORQJNRZCKR-LJQANCHMSA-N	418.406	-0.967	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc(O)nc3O)C2)C1	1840167665	FJXBSXXCSSKABB-LJQANCHMSA-N	404.423	-0.239	30	20	HBED	
N#CCCC(=O)N1CCCC12CN(C(=O)[C@H]1CSCN1C(=O)[C@@H]1CCC(=O)N1)C2	1842814624	UNFKGEFUDPHLQP-UONOGXRCSA-N	419.507	-0.326	30	20	HBED	
C#CCCC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	1848150673	IJEZKJYYGZGDCR-KBPBESRZSA-N	412.450	-0.951	30	20	HBED	
COc1ccc(C#N)cc1NC(=O)C(=O)N1CCN(C(=O)CN2CCOCC2)CC1	50169402	MZKRLMMEWPGKIH-UHFFFAOYSA-N	415.450	-0.492	30	20	HBED	
N#Cc1cc(F)ccc1NC(=O)C(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1	435643876	GYYLFRGOWYEKBD-UHFFFAOYSA-N	415.381	-0.544	30	20	HBED	
C=C(C)COCCNC(=O)N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1	474798141	BXKFIWVUKWKPNC-UHFFFAOYSA-N	400.457	-0.013	30	20	HBED	
C[C@@H](NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1nncn1C	494784878	ZXGQOYWWIOPXKC-CQSZACIVSA-N	417.495	-0.130	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN(C(=O)CN3CCOCC3)CC2)CC1	512462637	LOCLNGSSJCSTLH-IBGZPJMESA-N	420.558	-0.845	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)[C@](C)(O)CN1C(=O)NC2(CCCC2)C1=O	527251343	JZGSPQJTMJDKDI-GOSISDBHSA-N	417.470	-0.130	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c1cn(C)c(C)n1	726642182	VMMUIAHPOAUXEN-JTQLQIEISA-N	401.445	-0.660	30	20	HBED	
COc1cccc(C=c2sc(=C(C#N)C#N)n(CCNS(C)(=O)=O)c2=O)c1	727164924	SSAIEAPUIYSFDS-UHFFFAOYSA-N	404.473	-0.506	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)C1=O	751071324	RCUCEPDBHOQOJT-UHFFFAOYSA-N	420.447	-0.197	30	20	HBED	
C#Cc1cc(F)c(NC(=O)C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)c(F)c1	802559034	CEIZNVMEHFUROS-UHFFFAOYSA-N	403.349	-0.758	30	20	HBED	
C#CCN=c1nc(N2CC[S@](=O)C[C@H](C)C2)[nH]c(N2CC[S@](=O)C[C@H](C)C2)n1	804650925	ZUBLSRFLWJIWTG-ZWRFBCDVSA-N	424.596	-0.252	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)N1CCN(CC(=O)NC2CCCCC2)CC1)[C@H]1CCCO1	809306877	WDMIMZFSRWQTBS-QZTJIDSGSA-N	404.511	-0.124	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC[C@H](CNC(=O)C(F)(F)F)C2)C1=O	812277201	RFXIFXYMKWWRSE-SNVBAGLBSA-N	404.345	-0.120	30	20	HBED	
COCCCn1nccc1C=c1sc(=C(C#N)C#N)n(CC(=O)N(C)C)c1=O	1116957318	YBIZPBBBJWRRMC-UHFFFAOYSA-N	400.464	-0.742	30	20	HBED	
CN1C(=O)NC2(CCN(C(=O)C/N=C3/NS(=O)(=O)c4ccccc43)CC2)C1=O	1319843577	WHDPPEGYYUIWGL-UHFFFAOYSA-N	405.436	-0.732	30	20	HBED	
N#C[C@H](C(=O)COCCNC(=O)c1ccccc1)C(=O)N1CCS(=O)(=O)CC1	1343368153	YMGFCBBFRQJWTB-OAHLLOKOSA-N	407.448	-0.601	30	20	HBED	
CC(C)NC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@](F)(C#N)C1	1360285897	SDVDQMBXUOBLCA-NHYWBVRUSA-N	401.468	-0.145	30	20	HBED	
N#CC1(C(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)[C@H](O)N3CCOCC3)C2)CC1	1779413077	JGNXMDDLQIAEOG-OXFYSEKESA-N	406.483	-0.545	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1ccc3c(n1)OCCO3)CCO2	1783562363	MBXSYNYFWQOMOQ-LJQANCHMSA-N	401.375	-0.616	30	20	HBED	
O=C(C/N=C/c1ccco1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CCC(=O)N3)C[C@@H]21	1788678311	YHZFZXKQWRWIIM-RYWIAXKTSA-N	402.451	-0.043	30	20	HBED	
COC(=O)[C@H]1CC[C@H](C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)C1	1791073064	LHDJFJOWOZUZLO-QXKUPLGCSA-N	406.435	-0.357	30	20	HBED	
CCC(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1793244927	OPZVTZXHYOLRPK-MPTYRVRUSA-N	407.515	-0.227	30	20	HBED	
Cc1cn(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@H](S)C(C)C)c(=O)nc1O	1793389024	KYNHDBQNQZJDFH-OCVGTWLNSA-N	424.523	-0.199	30	20	HBED	
N#CCc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CN2CCNC2=N)cc1	1795580501	XIFPEEYWCOWFTF-IZZQQSIFSA-N	410.478	-0.204	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(O)n[nH]1)C2	1797811656	RCVHONAGENJYDZ-BIIPNSFVSA-N	407.427	-0.153	30	20	HBED	
Cc1cn(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C2(C#N)CC2)C3)c(=O)nc1O	1801969847	MZABQJIDWNWKTD-AGGWBTHJSA-N	401.423	-0.849	30	20	HBED	
N#CCC(=O)NC[C@H]1CCN(C(=O)c2cc(=O)n3[nH]nnc3n2)[C@H]1c1cccnc1	1806279782	ALPILXBSKZFEMR-WBMJQRKESA-N	407.394	-0.559	30	20	HBED	
N#CCCC(=O)N1CC[C@H](CNC(=O)CN(CCO)CCO)[C@@H]1c1cccnc1	1812713425	KFYRBXBQTGFPCY-XLIONFOSSA-N	403.483	-0.322	30	20	HBED	
O=C(O)C#CC(=O)NC[C@H]1CCN(C(=O)c2cc(O)nc(O)n2)[C@@H]1c1cccnc1	1812878701	LKOXAHADRYKRKP-SJKOYZFVSA-N	411.374	-0.310	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCCN3C)C2)C1	1829762332	FEWCXYCRCRKLAY-GFCSNGQLSA-N	420.510	-0.605	30	20	HBED	
Cn1nncc1C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3ccc(C#N)cc3)CCO2)C1	1829900991	UMICZSQDWSKPMF-OAQYLSRUSA-N	424.461	-0.001	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3ccc(C#N)cc3)CCO2)C1	1829905891	OAQVYHAQTHFYOV-IIBYNOLFSA-N	414.462	-0.308	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(COCCN(C(=O)Cn3ccnc3)C2)C1	1837440972	JOMSOYDWBVLVCB-CNSRZQHFSA-N	418.498	-0.189	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N1CCOC[C@@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837559736	DGBNIYQNJHHVAL-NSXZXSPSSA-N	420.466	-0.334	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CCNC(=O)C3)CCO2)C1	1840227594	WCPUWDZHRXHOKK-JXXFODFXSA-N	407.467	-0.993	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	461313000	LCQRAOKHJCGQQG-UHFFFAOYSA-N	419.405	-0.167	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@H](C)S(C)(=O)=O)cc1	533621130	LIACAFJCPGNRQS-LBPRGKRZSA-N	417.509	-0.019	30	20	HBED	
N#Cc1cccc(N2CCN(C(=O)C(=O)Nc3cccc(S(N)(=O)=O)c3)CC2)n1	544867141	YCYQRSNJMUNGKX-UHFFFAOYSA-N	414.447	-0.112	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C[C@@H]3[C@@H](CO)[C@@H]3C2)CC1	590005366	BZHVVHNFFNPBGJ-FVQHAEBGSA-N	404.492	-0.439	30	20	HBED	
CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	617166882	KAJVABNKFAADMY-ROUUACIJSA-N	411.462	-0.098	30	20	HBED	
C#CCNC(=O)CN1CCN([C@@H](C)C(=O)N(CCC)[C@@H]2CCS(=O)(=O)C2)CC1	728570551	DXWQACDLAVIOMH-DLBZAZTESA-N	412.556	-0.832	30	20	HBED	
C#CCNC(=O)C1CCN(CC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)CC1	747818620	XDPCGNRMBJMWMZ-UHFFFAOYSA-N	405.543	-0.493	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cccc3c2OCO3)c1=O	758090289	PBJHRIZIBTZTNY-UHFFFAOYSA-N	411.439	-0.463	30	20	HBED	
CCS(=O)(=O)NCCS(=O)(=O)N[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N	758644534	MOQDYJGFAINOAI-NEPJUHHUSA-N	410.518	-0.396	30	20	HBED	
CN(C(=O)CC/N=C1/NS(=O)(=O)c2ccccc21)[C@@H]1CCN(S(C)(=O)=O)C1	816816593	BMJHGWHHWKKUKQ-GFCCVEGCSA-N	414.509	-0.393	30	20	HBED	
C=CCN(CC(=O)Nc1cc(S(N)(=O)=O)ccc1OC)[C@H]1CCS(=O)(=O)C1	1319603175	HIZRFIHWZNVUQY-LBPRGKRZSA-N	417.509	-0.044	30	20	HBED	
C[C@H](CC(=O)NCc1nnc2n1CCOC2)/N=C1/NS(=O)(=O)c2ccccc21	1321036136	FIECLQUDPLWCEP-LLVKDONJSA-N	404.452	-0.058	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1C[C@]1(O)CCOC1	1761482939	PJZYHGPGHRSTQO-TUKIKUTGSA-N	402.452	-0.518	30	20	HBED	
C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cc3cn4c(nc3=O)SCC4)C[C@@H]21	1790794139	YNCVELQIORGQTE-QEJZJMRPSA-N	402.476	-0.496	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)ON=C(C)C)C2	1797587818	NWUMUYLQVVMCHM-SSZWKKLZSA-N	414.459	-0.559	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)Nc1cnccn1	1797766896	LYXXKDCBRWOUJJ-FDPKGLCPSA-N	401.467	-0.095	30	20	HBED	
O=C(O)C#CC(=O)NC[C@H]1CCN(C(=O)CN2C(=O)C=CC2=O)[C@H]1c1cccnc1	1812882391	NIVUISAHJSQQMA-VLIAUNLRSA-N	410.386	-0.900	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCC([C@H]2CCCCN2C(=O)CNC(=N)N)CC1	1826826132	SIWPVFWOLXRMLZ-MWWKQMNYSA-N	404.515	-0.052	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](O)C(C)C)C2)C1	1829762972	VHXWMFXWLVDDNH-XZZFYQAUSA-N	409.483	-0.682	30	20	HBED	
C[C@H](C#N)c1cccc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)C(O)O)CCO3)c1	1830404608	IKGNVTLCIQCRDF-JLTOFOAXSA-N	403.435	-0.306	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](N)c3ccccn3)C2)C1	1831393790	QBOPESVRXOLNRN-HGHGUNKESA-N	416.478	-0.424	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc[n+]([O-])c3)CCO2)C1	1833271107	XBXLYAHQQNWPLS-UZLBHIALSA-N	405.451	-0.019	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)[C@@H]3C[C@H](O)CN3)CC2)CC1	1836358899	GYDHPRNMSKDFCH-MNEFBYGVSA-N	408.543	-0.128	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(OC2CCN(C(=O)c3cc(O)ncn3)CC2)CC1	1836942033	UXJXTXNAZUNTQC-UHFFFAOYSA-N	402.407	-0.118	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)Cc4ncccn4)C3)C2)c1	1838732381	NGRINTTVFJGBAH-HXUWFJFHSA-N	410.434	-0.011	30	20	HBED	
C[C@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)CCC#N)C2)C1)N1CCN(C)CC1	1839101729	QRLCCMZDDPTLQJ-YLJYHZDGSA-N	407.515	-0.618	30	20	HBED	
C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	10204470	KSYHCLAYHYMJBG-HNNXBMFYSA-N	400.435	-0.145	30	20	HBED	
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CCN(c2ncccc2C(N)=O)CC1	430408894	ZNJZBOSKKCYUBX-HOCLYGCPSA-N	401.467	-0.074	30	20	HBED	
CCS(=O)(=O)NCCS(=O)(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1	447199225	KTHROSQLXYPJMZ-MRXNPFEDSA-N	400.526	-0.035	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(S(=O)(=O)Cc1cc(C#N)ccc1F)C2	466741221	ODRUIGMFNLZQFJ-UHFFFAOYSA-N	422.442	-0.511	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)N2CCC[C@]3(CCCCO3)[C@H]2C#N)n(C)c1=O	468659210	JHUVMLVKCJMFJD-BFUOFWGJSA-N	400.439	-0.112	30	20	HBED	
CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1	481516898	GAYAHHVDMTUSCH-DOMZBBRYSA-N	421.479	-0.922	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@@H](CS(N)(=O)=O)C1	481763588	DWOPQCLULXRUFR-GXTWGEPZSA-N	414.509	-0.248	30	20	HBED	
CS(=O)(=O)N1CCN(C(=O)C(=O)Nc2ccn(-c3cccc(F)c3C#N)n2)CC1	512858101	UBTPILFZOZKUFP-UHFFFAOYSA-N	420.426	-0.075	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(C(=O)c3cccc(O)c3)CC2)C1=O	513245683	JMJMYOROEDFQDK-UHFFFAOYSA-N	400.391	-0.347	30	20	HBED	
Cc1cc(NC(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)nn1CCC#N	538617562	SEVVMXMLMUULLX-UHFFFAOYSA-N	403.443	-0.360	30	20	HBED	
COc1cc(C#N)ccc1NC(=O)C(=O)N1CCN(C(=O)CN2CCOCC2)CC1	545294249	BWYAQEZJXNZOKG-UHFFFAOYSA-N	415.450	-0.492	30	20	HBED	
COCCNC(=O)Cn1cc(NC(=O)C(=O)NCC#Cc2cccc(F)c2)cn1	549730824	PYOPGCPPBYLKMI-UHFFFAOYSA-N	401.398	-0.109	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)NCCNC(=O)CC1CCCC1	560963847	WYNGIVLANONPKX-UHFFFAOYSA-N	403.487	0.067	30	20	HBED	
N#Cc1ncn(CC(=O)NC2CN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)n1	567499848	TYWMPDHNIYGHRO-UHFFFAOYSA-N	404.408	-0.890	30	20	HBED	
CS(=O)(=O)N1CC[C@@H](CNC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1	580745724	GVXSIKRBEBVUAD-ZDUSSCGKSA-N	400.482	-0.766	30	20	HBED	
N#Cc1cncc(S(=O)(=O)N2CCN(S(=O)(=O)c3cncc(C#N)c3)CC2)c1	589272329	GQKAYMONVVNYNA-UHFFFAOYSA-N	418.460	-0.085	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)N[C@H]2CCN(CCN3CCOCC3)C2)cc1	589422172	DBRYNRZTTSJEMM-KRWDZBQOSA-N	421.523	-0.641	30	20	HBED	
CN(C)CC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1	603592998	CTZTYEUSKXLDIQ-UHFFFAOYSA-N	407.496	-0.275	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NCCCS(C)(=O)=O)cc1	606109342	VAZAOEWLSDQLMB-UHFFFAOYSA-N	417.509	-0.018	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)Cn3cc(S(=O)(=O)N(C)C)cn3)CC2)o1	609963397	HIYGXGLZDHAUOU-UHFFFAOYSA-N	407.456	-0.350	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCN(C)CC2)C1=O	624840302	FSUXXSXQVMUQAE-UHFFFAOYSA-N	413.434	-0.011	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(CN(C)C)c(F)c2)CC1	685055653	WHJZWVPINRZLAQ-UHFFFAOYSA-N	419.501	-0.050	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)NC[C@@H]2COc3ccccc3O2)C1=O	726043243	TYTXATWEXSOHQY-GFCCVEGCSA-N	417.374	-0.537	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(Cc3cc(C)on3)CC2)c1=O	732524574	LCTIMGWQJMAOQH-UHFFFAOYSA-N	402.455	-0.385	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C(C)C)c2)c(=O)n1CC(N)=O	732797554	RIRBXQNIASAKCO-UHFFFAOYSA-N	402.480	-0.798	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NCc2nn[nH]n2)c1	737268456	HJTCAQPABUFYPL-DEDYPNTBSA-N	406.428	-0.733	30	20	HBED	
CCOCCCNC(=O)C(C#N)=c1sc(=Cc2cnn(CCOC)c2)c(=O)n1C	743727875	WCVLTOFGVBMEIO-UHFFFAOYSA-N	419.507	-0.664	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)NCCNS(=O)(=O)c1ccccc1	786664122	WMTAOAODXPLRLM-UHFFFAOYSA-N	416.463	-0.424	30	20	HBED	
Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	1321166486	QFBYJNCFRPCYLT-ZWKOTPCHSA-N	423.539	-0.040	30	20	HBED	
N#Cc1cn(CCNS(=O)(=O)c2cncc(Br)c2)c(=O)nc1O	1670465873	RZMCMOCKZHAPEY-UHFFFAOYSA-N	400.214	-0.043	30	20	HBED	
CC(=O)Nc1ccc(C(=O)N2CC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1O	1782136087	SFQUHTPIMZGANP-FQEVSTJZSA-N	415.402	-0.118	30	20	HBED	
C=CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCN(C)CC3)C[C@@H]21	1784502251	JUUGOTPSXIHEPL-XWSJACJDSA-N	408.543	-0.195	30	20	HBED	
C=CCSCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN(CCO)CCO)C[C@@H]21	1785019226	FYDMLLUHXFPOHV-ULQDDVLXSA-N	415.556	-0.828	30	20	HBED	
Cn1ncnc1C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(C)(C)NCCC#N)[C@H]2C1	1786857139	ABBRKAHHHNJVKR-KKUMJFAQSA-N	403.487	-0.310	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCCC3=O)C[C@@H]21	1786858554	YUBTWQGTBXNIOE-ULQDDVLXSA-N	419.526	-0.130	30	20	HBED	
O=C(Cn1cnnn1)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21	1787092803	VDZHTWPDPQRFLI-HKHUCDFUSA-N	404.475	-0.876	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cccn4c(O)nnc34)C[C@@H]21	1791075615	DZQBROYUJVVIEI-UBHSHLNASA-N	413.390	-0.884	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@](C)(O)CC(=O)O)[C@H]2C1	1791280588	NYCDRCPIVHOJDJ-HYUNPYRHSA-N	410.467	-0.380	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](O)c1ccco1	1792510280	SFEZPQWNTHUGCH-HKLZTDQVSA-N	403.435	-0.239	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1CN(C(=O)c2ccccc2OC)C1	1792815307	XIHJFJGKWHOETL-CWPLJXCYSA-N	411.458	-0.010	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNC(=O)C(F)(F)F)C2	1793360563	ULWWYUWHQHMTKO-NRWUCQMLSA-N	407.389	-0.154	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1CCOC1=O	1797166932	FZFMHFQMIIBAES-JYYAWHABSA-N	409.483	-0.009	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)Cn4cncn4)C3)C2)cc1	1829901436	AZAAVHGJCBIKBB-NRFANRHFSA-N	424.461	-0.151	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@@]2(COCCN(C(=O)COc3ccc(O)nn3)C2)C1	1831221659	XLAMDVRBIXVCRD-FQEVSTJZSA-N	416.434	-0.569	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)C(F)(F)F)C2)C1	1831225056	PYSKLNGNMPINBE-KRWDZBQOSA-N	417.384	-0.465	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C[C@@H](NC)C(=O)O)CCO2)C1	1835751727	IDGZOQKTWCKESQ-SPYBWZPUSA-N	413.471	-0.903	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(CO)on3)C2)C1	1837400646	JOUUCICRQIBTGO-OXJNMPFZSA-N	423.466	-0.190	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@@]2(COCCN(C(=O)c3nc[nH]n3)C2)C1	1837562732	OITDKVJSKROCGB-POKCZJJJSA-N	402.411	-0.413	30	20	HBED	
C=CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cn3[nH]cnc(=O)c3c1C)CCO2	1838472681	WYZPGVBDKSTQOM-HXUWFJFHSA-N	415.450	-0.023	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccnc(C(=O)OCC)c1)CCO2	1838722479	FVPWGUMRDRXLNQ-HXUWFJFHSA-N	401.419	-0.039	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H](N)CN)C3)C2)c1	1839452102	GRLRMWITVGIUDZ-PXNSSMCTSA-N	401.467	-0.777	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3c[nH]c4nccc-4c3)C2)C1	1840042013	VJGWLGOHCGDHQA-FQEVSTJZSA-N	412.402	-0.328	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](COC(C)=O)OC(C)=O)C2)C1	1840842727	YAEARWSRBFSPNT-FXAWDEMLSA-N	424.450	-0.649	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CN1CCS(=O)(=O)CC1	1847825255	WKAKJHFWDZQCLK-DZKIICNBSA-N	403.570	-0.127	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cc([C@@H]3CCCOC3)nn2C)CC1	448353072	FVANHSUIMSRVEP-OAHLLOKOSA-N	418.498	-0.301	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NCC(=O)NCCCN(C)S(C)(=O)=O	460764513	ZHCBJFYIHGIKSX-UHFFFAOYSA-N	405.484	0.257	30	20	HBED	
N#C[C@@H]1COCCN1CC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	464878939	WIAVMTXVGHZPEN-QAPCUYQASA-N	400.435	-0.278	30	20	HBED	
CCC(CC)(NC(=O)C1CN(C(=O)C(=O)Nc2nn(C(C)C)cc2C#N)C1)C(N)=O	508971301	TYQNALLFVDAYSL-UHFFFAOYSA-N	417.470	-0.107	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2cccc(F)c2F)c(=O)n1CC(N)=O	518066806	FCUJJSVBNBQBFS-UHFFFAOYSA-N	406.414	-0.299	30	20	HBED	
N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CC[C@H](S(N)(=O)=O)C2)CC1	537248019	TZJXGEKQIVQHCB-DLBZAZTESA-N	409.487	-0.103	30	20	HBED	
CCOC(=O)c1c(NC(=O)Cn2ccc(=O)n(C)c2=O)c(C#N)cn1CCOC	538535870	WVVNDRRKGHWOMP-UHFFFAOYSA-N	403.395	-0.318	30	20	HBED	
N#CC(C(=O)[C@@H]1CCOC1)=c1sc(=Cc2cccc(F)c2)c(=O)n1CC(N)=O	548289993	SZMRUGJSXLZRHZ-GFCCVEGCSA-N	401.419	-0.357	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)C(=O)NC[C@H]3CC(=O)N(C4CC4)C3)C2=O)cc1	553906754	HRTONJVUBDCSRR-SJLPKXTDSA-N	423.473	-0.098	30	20	HBED	
CCS(=O)(=O)N1CCC([C@H](C)N(C)S(=O)(=O)N2CCO[C@H](C#N)C2)CC1	561727791	IJOMDYVLQVXUJO-DZGCQCFKSA-N	408.546	-0.162	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)N1CCC[C@@H](CNS(=O)(=O)C2CC2)C1	565503689	AEFXSQWKFJBMAH-AWEZNQCLSA-N	408.546	-0.113	30	20	HBED	
Cc1nsc(N2CCN(C(=O)Nc3ncn(CC(=O)N(C)C)n3)CC2)c1C#N	571932009	XXNAGFLRNRIPFZ-UHFFFAOYSA-N	403.472	0.357	30	20	HBED	
N#Cc1cnn(-c2ccc(C(=O)N[C@@H]3CC(=O)N(CCN4CCOCC4)C3)cc2)c1N	609836087	JYTFYCYXPNQNMU-QGZVFWFLSA-N	423.477	-0.011	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)Nc2cccc(S(C)(=O)=O)c2)C1=O	726042609	LIHQJFIQMANVBN-UHFFFAOYSA-N	423.403	-0.451	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)Nc2ccc(CN3CCOCC3)cc2)CC1	728571070	UUUJVYDZIZWFSZ-UHFFFAOYSA-N	413.522	-0.176	30	20	HBED	
C#CCN1CCN(C(=O)CN2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)CC1	748810165	RIAHQMPOXLYWIS-FQEVSTJZSA-N	412.490	-0.110	30	20	HBED	
NS(=O)(=O)C[C@@H]1CCCCN1C(=O)C/N=C1/NS(=O)(=O)c2ccccc21	769581690	DXIFVXDYOSVSHE-NSHDSACASA-N	400.482	-0.605	30	20	HBED	
C#CCOCCC(=O)NCCOc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1	773650066	CTFMXTSGCOURFU-UHFFFAOYSA-N	418.493	-0.053	30	20	HBED	
C[C@H](O)c1cn(C2CN(C(=O)[C@@H](C)NS(=O)(=O)c3ccc(C#N)cc3)C2)nn1	779559203	RCIDSRZMGBYNOV-NEPJUHHUSA-N	404.452	-0.047	30	20	HBED	
C[C@H](Oc1ccccc1C#N)C(=O)OCC(=O)NC(=O)N[C@H]1CCS(=O)(=O)C1	914594785	JVRXNFHRJSGMST-AAEUAGOBSA-N	409.420	-0.118	30	20	HBED	
CN(C)S(=O)(=O)NCC(=O)N1CCN(c2cc(-c3ccc(C#N)cc3)[nH]n2)CC1	1146300159	ZYIMSQGATHIMDS-UHFFFAOYSA-N	417.495	-0.007	30	20	HBED	
N#C[C@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(O)CCOCC2)CCO1	1316541024	QUSYPSURUIGYSX-KBPBESRZSA-N	411.484	-0.550	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)N3CCOCC3)CC2)c1	1318013313	PFFIYGLLXBKZCU-UHFFFAOYSA-N	420.491	-0.192	30	20	HBED	
COCCN(C)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1504857044	IRDVUNRFCYJKMU-SJORKVTESA-N	416.530	-0.016	30	20	HBED	
Cn1c(=O)[nH]c(N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c(C#N)c1=O	1611745389	NATWXMWONFJKJM-UHFFFAOYSA-N	411.390	-0.266	30	20	HBED	
CC(=O)N1CCN(CCn2c([C@@H]3CCC(=O)N3)nnc2N(C)C[C@@H](C)C#N)CC1	1760622441	JFMFVVWIYDGRAT-HOCLYGCPSA-N	402.503	-0.011	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](C)n3cncn3)C2)C1	1784471479	YCSRQOIKFQBGOQ-WIXIHDJSSA-N	402.455	-0.473	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@](C)(O)CC(=O)O)C[C@@H]21	1784481409	PLIGAFRCYBRNMC-YPTDYUDTSA-N	410.467	-0.380	30	20	HBED	
O=C(/C=N/N1CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CNC(=O)C3)C[C@@H]21	1788603516	INIMMRXYVUEJTC-VZTHYTPZSA-N	405.499	-0.426	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CCc4nc(N)n[nH]4)C[C@@H]32)c1	1789344881	XYTCIDAYPDQOEZ-YDHLFZDLSA-N	412.454	-0.187	30	20	HBED	
CN[C@@H](CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)ON=C(C)C)[C@H]2C1)C(=O)O	1789955483	LSMANMNKJNZHRS-QXKUPLGCSA-N	412.487	-0.170	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C#N)c[nH]1)C2	1797584145	FROCNGOAPKQYJT-FAXLKDOZSA-N	405.411	-0.846	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1ccncc1=O	1800200046	XUQGVNXHUWANAF-AFIMGQEJSA-N	405.455	-0.366	30	20	HBED	
N#CCCC(=O)N[C@H]1CCc2nc(NC(=O)c3cc(=O)n4[nH]nnc4n3)sc2C1	1816670734	ZMTAVFIVFCPQBD-QMMMGPOBSA-N	413.423	-0.201	30	20	HBED	
CCOc1ncccc1C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1829543448	IYCKONFOEHNXGY-FQEVSTJZSA-N	417.418	-0.362	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CCC(=O)NC3)CCO2)C1	1829954101	PFQPJIMLZAKCLM-VWKPWSFCSA-N	423.510	-0.458	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1837201946	NWAVEFBTOBVWGC-ACJLOTCBSA-N	412.443	-0.943	30	20	HBED	
CN1CCC(CC(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)CC1	1840040406	KZPYBTHGPGGNHD-FQEVSTJZSA-N	407.467	-0.737	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cc(O)nc(O)n4)C3)C2)CCC1	1840813566	GVNFLCRGCVMVRY-LJQANCHMSA-N	417.422	-0.348	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CC2(CCCN2C(=O)CN(CCO)CCO)C1	1846033884	DMUQNEWJSIBBDX-TYJAPOHBSA-N	412.487	-0.995	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)[C@@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)C1=O	467673323	IPIAANDGBBWUPF-CZUORRHYSA-N	420.491	-0.068	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccc(S(C)(=O)=O)c2)CC1	491034990	KVCUHOMYJBYVJW-UHFFFAOYSA-N	408.480	-0.525	30	20	HBED	
CCn1nccc1C=c1sc(=C(C#N)C(=O)NC[C@@H]2CCCO2)n(CC)c1=O	512746652	LUMNQRBDBHCAED-AWEZNQCLSA-N	401.492	-0.056	30	20	HBED	
CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)CC1	516940983	XELQTZXWPISMKK-UHFFFAOYSA-N	410.438	-0.642	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c(F)c1	547712081	RLODRCOBGITUKT-ZIAGYGMSSA-N	403.457	-0.527	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NCCN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)C1=O	557499071	JLTZYWKHTCVUNB-UVPYHEFZSA-N	414.462	-0.845	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1	728534637	QTWGVQJATYOYBZ-UHFFFAOYSA-N	418.519	-0.022	30	20	HBED	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C(=O)NC1CCN(CC#N)CC1	730684936	ZNMUZQHWTGVTOV-UHFFFAOYSA-N	419.507	-0.070	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccc(C#N)o2)c1=O	743725805	ZYTUYUBLMBKMCH-UHFFFAOYSA-N	414.443	-0.617	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NCC[C@@](O)(c1nccn1C)C(F)(F)F)[C@@H]1CCCO1	787066206	FOIPUFSGYFUJTF-MQIPJXDCSA-N	402.373	-0.027	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)OC(=O)[C@@](C)(O)CN1C(=O)NC2(CCCC2)C1=O	789109875	GFNNOYJMCXFSLG-GTNSWQLSSA-N	410.427	-0.455	30	20	HBED	
CN(C)S(=O)(=O)n1ccnc1C=NNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1	814821925	CWXFAPAVXNIJNC-UHFFFAOYSA-N	416.441	-0.101	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)CNC(=S)NCC)CCO2)C1	1778972761	DNDGOSBRPWNUEM-IFXJQAMLSA-N	412.556	-0.127	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CC[C@@]2(C1)CN(C(=O)CN1C(=O)C=CC1=O)CCO2	1779020694	TXJCBGMFKNMIHO-BCVDLATCSA-N	417.466	-0.787	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H]3CCC(=O)N3C)C2)C1	1781362407	PJGZCBDYIGIXFS-WQEUFNKHSA-N	404.467	-0.705	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@]2(CN(C(=O)CCN3C(=O)C=CC3=O)CCO2)C1	1781392664	DEEDFSINUZJXPU-YWZLYKJASA-N	420.466	-0.068	30	20	HBED	
C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3CCc4nc(O)nc(O)c4C3)[C@H]2C1	1785331650	BQDUZADDCXEDHP-DSPQJCBJSA-N	400.435	-0.394	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCN(C)CC3)[C@H]2C1	1788191056	HUMNPBNQJKRLDA-XWSJACJDSA-N	408.543	-0.195	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)c4cc(O)nc(O)n4)C[C@@H]32)c1	1789344755	BGUOBJDZPJIKEV-HUBLWGQQSA-N	412.406	-0.005	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCn1cncn1)C2	1792491212	BSYRQBMSCWAUNL-KQORHLAWSA-N	402.455	-0.884	30	20	HBED	
Cc1c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C2(C#N)CC2)cn2[nH]cnc(=O)c12	1795412119	GHEVXLXZGBYAAH-AGGWBTHJSA-N	410.434	-0.162	30	20	HBED	
CC(=O)NCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1ccc(F)c(C#N)c1	1799326786	GCPPCSNVZNBJIU-CWPLJXCYSA-N	402.426	-0.034	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)c2nc3ncccn3n2)[C@@H]1c1cccnc1	1809237898	YSUDKPNGEZPCLI-PBHICJAKSA-N	419.401	-0.073	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)CCN2CCOCC2)[C@@H]1c1cccnc1	1812876787	XCVPFIWNMBHEHF-LAUBAEHRSA-N	414.462	-0.102	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@@]2(COCCN(C(=O)c3n[nH]cc3[N+](=O)[O-])C2)C1	1831216684	YYIXSDUQSBFSKX-SFHVURJKSA-N	403.395	-0.199	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)nc(O)c3)C2)C1	1831394141	XKPBWEQAJAVBMY-JLTOFOAXSA-N	419.434	-0.399	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCn3cncn3)C2)C1	1831402579	LCAFIUFIZDZXDY-LPHOPBHVSA-N	405.455	-0.837	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1832456885	BTRJLYVUGSZLMJ-SFHVURJKSA-N	408.480	-0.241	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)CCN4C(=O)C=CC4=O)C3)C2)CC1	1835338902	YGTYSHBLEBZFPQ-HXUWFJFHSA-N	416.434	-0.938	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2CCO[C@]3(COCCN(C(=O)COCCO)C3)C2)c1	1839453019	KANWPQFUFXWIHM-NRFANRHFSA-N	417.462	-0.054	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)NC(=O)c1ccccn1)CCO2	1839667977	SUQKRJFNZKLKNE-MGPUTAFESA-N	400.435	-0.711	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccc4[nH]ncc34)C2)C1	1840041745	GLSHEKRARNAXJW-FQEVSTJZSA-N	412.402	-0.279	30	20	HBED	
CN1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC4(O)CCCCC4)C3)C2)C1	1840570746	CPBFFHMNGDMJRL-JOCHJYFZSA-N	419.522	-0.297	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CC2(CCCN2C(=O)CN2C(=O)CNC2=O)C1	1841847783	ITOODFXQYBXIEJ-FCASDWRQSA-N	407.427	-0.729	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CC2(CCCN2C(=O)/C=N/O[C@@H]2CCCCO2)C1	1844301349	IOSLSRRKIALYCJ-HQVSJVNPSA-N	410.471	-0.130	30	20	HBED	
C[C@@H]1CCC[C@H](NC(=O)CN2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)C1	301212918	VZVFELHOVYQJOB-CABCVRRESA-N	402.499	-0.227	30	20	HBED	
CS(=O)(=O)N1CC(CNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1	492635254	ZJBWZTNGIMFHAU-UHFFFAOYSA-N	400.482	-0.500	30	20	HBED	
COC(CNS(=O)(=O)N(C)[C@H](C)CC#N)CNS(=O)(=O)N(C)[C@H](C)CC#N	509223205	KDLBKFXPHREMOR-CHWSQXEVSA-N	424.549	-0.862	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)C1	532752761	YZHOCAZYIHJJHL-CQSZACIVSA-N	400.482	-0.671	30	20	HBED	
CNS(=O)(=O)C1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	566532843	MGSCJHPNXYGARU-UHFFFAOYSA-N	400.482	-0.623	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H]2CCCN(CC(C)C)C2)CC1	581182594	FBLJPFREWNBGNS-SFHVURJKSA-N	407.559	-0.083	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)NC[C@@H]2CCC[C@]23NC(=O)NC3=O)cc1	589438309	FPYSKGYYTTXLKF-SJCJKPOMSA-N	405.436	-0.669	30	20	HBED	
C#Cc1cccc(NC(=O)CNS(=O)(=O)c2cnc3c(c2)c(O)nc(=O)n3C)c1	728581666	JUGNKUKJYMTCDA-UHFFFAOYSA-N	413.415	-0.068	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)CC1	733148668	HOZYYEYINCJSBH-BXWFABGCSA-N	421.567	-0.004	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)C(=O)OCC(=O)NCc1cccc(C#N)c1	756752584	ZHXVFEDJBQFYQF-GFCCVEGCSA-N	405.436	-0.182	30	20	HBED	
COCCNC(=O)[C@@H](C#N)C(=O)CN1C(=O)N[C@](C)(c2ccccc2OC)C1=O	771581933	HSCVEEIJSXFMPF-HXPMCKFVSA-N	402.407	-0.066	30	20	HBED	
C=Cn1cc(C=c2sc(=C(C#N)C(=O)NCCOC)n(CCOCC)c2=O)cn1	772302557	JHGQZPPKELMCTP-UHFFFAOYSA-N	417.491	-0.491	30	20	HBED	
CS(=O)(=O)N1CC(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1	1543122723	YNZFVLUAUPNRKH-UHFFFAOYSA-N	412.493	-0.717	30	20	HBED	
COCCN(CCOC)C1CCN(C(=O)CCn2cc(C#N)c(O)nc2=O)CC1	1568752680	RPNXYQFGXSIVMP-UHFFFAOYSA-N	407.471	-0.204	30	20	HBED	
CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NC[C@@H](O)Cn1ccnn1	1629492955	CQCCCSFJXNSJCR-HIFRSBDPSA-N	420.495	-0.091	30	20	HBED	
COC(=O)[C@@H](O)CCNC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	1648252127	OSZUNDJKXPKMDC-INIZCTEOSA-N	409.464	-0.001	30	20	HBED	
C=CCOCCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CC[C@@H](N)C(N)=O)C[C@@H]21	1784491761	SPSYTRUUJWJEGH-NXOAAHMSSA-N	410.515	-0.458	30	20	HBED	
O=C(NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21)[C@@H]1C[C@H](O)CN1	1789762411	FDJWQILRGJRDHP-VGXCUDMASA-N	407.515	-0.839	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1CC(=O)NC1=O	1794085501	KBABJYPOLYQXFI-DPRCSMEMSA-N	404.471	-0.352	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)CS(C)(=O)=O)C2	1797706618	KDJXIPURFZZKGI-RBGFHDKUSA-N	416.540	-0.170	30	20	HBED	
C=CCSCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNC(=S)NCC	1800183658	MMZACZRUPUIYCZ-YWVIFJGQSA-N	400.570	-0.021	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1CCc2nc(NC(=O)COc3ccc(O)nn3)sc2C1	1824560404	DHQCNNOWXBDHFO-SECBINFHSA-N	417.403	-0.282	30	20	HBED	
C=CCC(CC=C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](N)CCC(N)=O)C2)C1	1830638823	AOSIHZUBJACFGP-UWJYYQICSA-N	422.526	-0.196	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835344445	DYGXSENVDCXWTL-KUHUBIRLSA-N	407.471	-0.546	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](O)N1CCOCC1)CCO2	1837523775	YUOKMYKZUCTVDO-FPOVZHCZSA-N	423.510	-0.713	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)COCCO)CCO3)C2)cc1	1839194386	JCGWABNYGMLGHC-HXUWFJFHSA-N	403.435	-0.363	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cccnc3CS(C)(=O)=O)C2)C1	1839807252	QNTGFTSNBQKESI-LJQANCHMSA-N	421.475	-0.671	30	20	HBED	
C#CCNC(=O)COC(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	8507637	LQLREUMZUXDDGH-UHFFFAOYSA-N	410.448	-0.449	30	20	HBED	
CC(C)N(CC(N)=O)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	31345916	PDZCCQOSLSYZRB-UHFFFAOYSA-N	407.496	-0.413	30	20	HBED	
CC1CCC(NC(=O)CN2CCN(S(=O)(=O)N3CCO[C@H](C#N)C3)CC2)CC1	410163872	UGMHYMOUFLMKDI-OFLPRAFFSA-N	413.544	-0.232	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN(C)C3CCN(S(C)(=O)=O)CC3)CC2)o1	468988537	OWFXHERZBRDROF-UHFFFAOYSA-N	424.527	-0.141	30	20	HBED	
COC(=O)c1cn(C2CN(C(=O)CN(C)S(=O)(=O)c3ccc(C#N)cc3)C2)nn1	500583392	ZPMVZTBIKYCSQD-UHFFFAOYSA-N	418.435	-0.360	30	20	HBED	
CCN1C(=O)[C@@H]2CN(C(=O)CNS(=O)(=O)c3ccc(C#N)cc3)CCN2C1=O	589445067	KDUFTNALQDHPSP-AWEZNQCLSA-N	405.436	-0.669	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@H](CC)N=c2nn[nH]n2-c2ccccc2)CC1	729533408	IURMDYSDBWDSMH-KRWDZBQOSA-N	410.482	-0.832	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@H](CNS(N)(=O)=O)C2)c1	739695673	BAYPRKWBWAQBEM-CYBMUJFWSA-N	414.509	-0.757	30	20	HBED	
CNC(=O)CN1CCC(NC(=O)C[C@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1	742531355	HGOXVKGBZQECRB-ZDUSSCGKSA-N	421.523	-0.170	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)Nc1cnn(CCN2CCOCC2)c1	746378475	TXJUUINREWUNGW-UHFFFAOYSA-N	412.454	-0.351	30	20	HBED	
C=C(Br)CNC(=O)C(=O)Nc1cnn(CC(=O)N2CCOCC2)c1	762435342	FETOFMPZEFRHLQ-UHFFFAOYSA-N	400.233	-0.295	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN(C(=O)[C@H]2CCCO2)CC1)c1cc[nH]n1	770813274	HDCWAMAFYMCWSN-CQSZACIVSA-N	407.427	-0.457	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@@H](NC(=O)NCC2CN(S(C)(=O)=O)C2)[C@H](C#N)C1	779661145	SNWAPJSFDDDEAU-CHWSQXEVSA-N	401.489	-0.064	30	20	HBED	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@H](O)C(=O)NC)nnc12	788178535	SFEGALFGZDSXKX-ZDUSSCGKSA-N	416.463	-0.455	30	20	HBED	
Cn1c(COC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc(=O)n(C)c1=O	808844664	XMKNTZMBXOCXDC-UHFFFAOYSA-N	406.420	-0.367	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)N(C)CCOc1ccc(S(N)(=O)=O)cc1	814318922	XMUWMOJVOFCSBQ-UHFFFAOYSA-N	405.498	-0.045	30	20	HBED	
CS(=O)(=O)N[C@@H]1CCCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1	915203790	QUDPDUWURUHUJR-GFCCVEGCSA-N	414.509	-0.345	30	20	HBED	
Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCN/C(O)=C3/N=CC=CC3=O)ccc21	1116023776	SGCAMDZHGMCQPO-NXVVXOECSA-N	405.436	-0.318	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N(C)[C@H](C)CC#N)n1CC(=O)N1CCOCC1	1510154436	UKPMLEHYEBEYLH-OLZOCXBDSA-N	413.504	-0.515	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1779104202	CRJRFDXHTMTOFQ-FMZDEXJNSA-N	422.482	-0.034	30	20	HBED	
C[C@H](C(=O)N1CCO[C@@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1)n1cnnn1	1779141133	PNPTZUCKZATQAC-ZUJLDJOKSA-N	401.427	-0.224	30	20	HBED	
COc1cc(C(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)C#CC(=O)O)C2)n(C)n1	1782011332	ZRGNRSBHXTZTJL-AUUYWEPGSA-N	404.423	-0.356	30	20	HBED	
N#CC1(C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)CC[C@H](N)C(N)=O)C3)CCC1	1783124796	NYHUKAQQCXQHHY-BXTJHSDWSA-N	405.499	-0.213	30	20	HBED	
COc1ccc([N+](=O)[O-])c(C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)n1	1783561672	FHLJGKIRGPNCMG-SFHVURJKSA-N	418.362	-0.470	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@H]3NC(=O)NC3=O)[C@H]2C1	1785152176	GATQUECNVYORSE-FQKPHLNHSA-N	423.470	-0.635	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(=O)cco1)C2	1792485318	HTIFQTDDBYIYIH-CNWIRUGESA-N	401.419	-0.299	30	20	HBED	
O=C1CN(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#Cc2ccccc2)C3)C(=O)N1	1793831450	UPIWXWXEGZYLJP-CWPLJXCYSA-N	410.430	-0.821	30	20	HBED	
O=C(CNCP(=O)(O)O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/N1CCCCC1	1798430428	ZVEXXKCJKXQKLQ-YKDNOCPLSA-N	415.431	-0.179	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)C3(CC)COC3)C2)C1	1829771280	PENMCNUFLKCSPG-QEVIJRNUSA-N	421.494	-0.272	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3cncnc3)C2)C1	1831387988	UVKGTQDGWAPVHY-OXJNMPFZSA-N	402.451	-0.486	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(CO)on3)C2)C1	1831396818	LCSCXUXGRIIGFM-KUHUBIRLSA-N	407.423	-0.725	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3ccc(O)cn3)C2)C1	1831402964	USPHBLZZMCEFJQ-IERDGZPVSA-N	417.462	-0.176	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](S)C(C)C)CCO2	1831482036	CINGDAPOOUZGCH-RDJZCZTQSA-N	422.569	-0.168	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)C[C@@H](NC)C(=O)O)C2)C1	1832451757	LLOCDSRAVKMRBN-KDOFPFPSSA-N	415.512	-0.575	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3[nH]nnc3C)CCO2)C1	1836302549	DPNPKLDZXDQHAL-RDTXWAMCSA-N	408.459	-0.016	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)n[nH]3)C2)C1	1837441740	CEDOWLBTCOWEAE-ATASCALFSA-N	420.470	-0.343	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCOC[C@@]2(C1)CN(C(=O)c1cnc(O)[nH]1)CCO2	1838068332	XGKAZKRWNNZPCT-ZKSMDFIPSA-N	417.422	-0.103	30	20	HBED	
CCc1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)nn1C	1838279835	VYSDXTRKJMDQML-LJQANCHMSA-N	404.423	-0.860	30	20	HBED	
O=C1C[C@@H](C(=O)N2CCO[C@@]3(COCCN(C(=O)/C=N/N4CCCCC4)C3)C2)CN1	1839871128	YUHJCDOWYAWUHO-JFVAUKISSA-N	421.498	-0.949	30	20	HBED	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)C(=O)NC3CC3)CC2)c1	60841152	NMQKNTWYBHCQHR-UHFFFAOYSA-N	420.491	-0.286	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)N1CCN(S(=O)(=O)N(C)C[C@@H](C)C#N)[C@@H](C)C1	409542507	HGYRVWLJESKFCU-ILXRZTDVSA-N	420.561	-0.335	30	20	HBED	
N#Cc1cc(Br)cc(S(=O)(=O)N2CCN3C(=O)C(=O)NC[C@H]3C2)c1	427799032	PJEIMQURWILFLF-NSHDSACASA-N	413.253	-0.348	30	20	HBED	
COC(=O)[C@@H]1CS(=O)(=O)CCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N	445070619	BQOXGIKJNAPRPT-NSHDSACASA-N	403.394	-0.573	30	20	HBED	
COC(=O)[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)c1ccn(C)n1	470747280	XCSUMNXOQLEQIA-MRXNPFEDSA-N	405.436	-0.057	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@H]3CC(=O)N4CCCC[C@@H]34)CC2)c1C#N	502252812	IRCCWEOAMFFKDI-HOTGVXAUSA-N	413.482	-0.482	30	20	HBED	
CNC(=O)Cn1cc(NC(=O)C(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)cn1	505158728	MLGKEBDGSXUTHJ-MRXNPFEDSA-N	423.433	-0.249	30	20	HBED	
CCCCNS(=O)(=O)c1ccc(C)c(NC(=O)C(=O)NCC(=O)NCC#N)c1	508941837	KNAZZWWAFLAUCE-UHFFFAOYSA-N	409.468	-0.232	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1ccc(N2CCOCC2)cc1C(=O)OC	513553831	NQWIIAAETCQXHI-UHFFFAOYSA-N	404.423	-0.333	30	20	HBED	
C[C@]1(C[C@H]2CCCN2C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)NC(=O)NC1=O	515530044	CNNLHALQGBETAZ-FZKQIMNGSA-N	419.463	-0.184	30	20	HBED	
Cn1cc(N2CCN(C(=O)CNS(=O)(=O)c3cccc(C#N)c3)CC2=O)cn1	521321174	FAACSDFGUQJVFE-UHFFFAOYSA-N	402.436	-0.555	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1=O	542587979	ZOSARLYGAGLBSF-UHFFFAOYSA-N	424.391	-0.539	30	20	HBED	
C[C@H](CNC(=O)C(=O)N[C@H]1CCCN(c2ccc(C#N)cc2F)C1)S(N)(=O)=O	543815151	YVXGVHHAPGMGSL-YPMHNXCESA-N	411.459	-0.424	30	20	HBED	
C#CCNC(=O)c1ccc(N2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)nc1	732912279	NUVGOMHIRUCNDF-HOTGVXAUSA-N	421.523	-0.079	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)OCC(=O)NCc2ccc(C#N)cc2)n(C)c1=O	746561865	MPFPFIOQPNHMIX-UHFFFAOYSA-N	424.417	-0.445	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)N1CCC[C@@H](S(=O)(=O)N(C)CCOC)C1	753626404	PYZOPJJNHBDVIH-CQSZACIVSA-N	411.546	-0.331	30	20	HBED	
C=CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cnc2c(c1CC)c(=O)n(C)c(=O)n2C	754344803	DTOOTTYSJMGALF-SNVBAGLBSA-N	417.422	-0.248	30	20	HBED	
O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)N(CCO)CCN1CCOCC1	757103450	CMCQVVJVVVVENG-UHFFFAOYSA-N	424.523	-0.342	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)[C@@H]2CCCN2C(=O)C(F)(F)F)C1=O	774972376	JYWDUXKQGBVOPR-VIFPVBQESA-N	419.312	-0.371	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)[C@@H]1CCCO1	787183554	JOXXLORLAOWNRE-SJORKVTESA-N	412.446	-0.828	30	20	HBED	
CS(=O)(=O)NC[C@H]1CCCN(C(=O)C(=O)NCCNc2ncccc2C#N)C1	787778297	OLRPDPKODXQPES-CYBMUJFWSA-N	408.484	-0.731	30	20	HBED	
CNC(=O)CNC(=S)NN=C[C@@H]1CCCN(C(=O)CNC(=O)OC(C)(C)C)C1	794510056	JBBYBDXGOGFAEQ-LBPRGKRZSA-N	414.532	-0.054	30	20	HBED	
C=CCn1c(CC)nnc1N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	800775157	LNSCPSHWDIIDNU-CYBMUJFWSA-N	403.530	-0.335	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)N2CCC[C@H](C(N)=O)C2)cc1	858005143	BLJVCKRAZPFUAB-HIFRSBDPSA-N	421.475	-0.133	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)CCNC(=S)NC)C2)C1	1779040987	UDYONIYZTGEWFN-LIRRHRJNSA-N	412.556	-0.127	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CC[C@]2(C1)CN(C(=O)[C@@H]1C[C@H](O)CN1)CCO2	1779066269	NVGLYBHUHRBEHI-FIKGOQFSSA-N	405.495	-0.762	30	20	HBED	
CN1CCN(CCC(=O)N2CCO[C@]3(CCN(C(=O)c4cc(C#N)c[nH]4)C3)C2)CC1	1780333045	QHHXEDLYXSXMPY-OAQYLSRUSA-N	414.510	-0.033	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(CCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1784112558	BLKOHSPSKHZYPW-HXUWFJFHSA-N	417.466	-0.977	30	20	HBED	
C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](CCO)NC(=O)OC(C)(C)C)[C@H]2C1	1784197928	QQRAMZRJRBPZNI-VGWMRTNUSA-N	409.483	-0.125	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C(C)(C)C#N)C[C@@H]21	1784438361	GPSWLAFOVMATEK-AJNGGQMLSA-N	414.528	-0.156	30	20	HBED	
C[C@@H](Nc1cnccn1)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21	1788630779	ZNZZQUOTTZQVRN-QPSCCSFWSA-N	401.423	-0.655	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(C#N)c[nH]3)[C@H]2C1	1789344647	NIQRFELNDYRDDZ-LAQRGFTBSA-N	417.466	-0.369	30	20	HBED	
CN(C)c1ccc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)cn1	1791077109	KUBZXIIEQWHZFL-JYJNAYRXSA-N	400.435	-0.171	30	20	HBED	
C[C@H](Oc1cccnc1)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21	1791654725	ZXLFCESDVKPPIQ-OTRWWLKZSA-N	401.419	-0.083	30	20	HBED	
CC(=O)N1CCN(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C2(C#N)CC2)CC1	1795408799	OPKKCSVQLXHXJI-ALXJQNPVSA-N	403.483	-0.956	30	20	HBED	
C[C@@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1cccc([N+](=O)[O-])c1=O	1800285006	OWQCAFVPGYQAMJ-MCYUEQNJSA-N	410.452	-0.336	30	20	HBED	
C=CCC(F)(F)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN(CCO)CCO)C2	1800546007	JKCQUJKPTSSSJA-MIFYACCESA-N	405.442	-0.926	30	20	HBED	
Cc1cn(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C2(C#N)CCC2)C3)c(=O)nc1O	1801970707	FWFHCSKTLKWYIZ-MIFYACCESA-N	415.450	-0.459	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1CCN(C(=O)CN2CCNC2=N)[C@@H]1c1cccnc1	1803542510	GNNMXPAFDLTOOJ-HHXXYDBFSA-N	412.494	-0.034	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H](CNC(=O)C2=NNC(=O)C2)[C@H]1c1cccnc1	1810211765	IJBGHVOIGSSWHU-JTTZZOPQSA-N	424.461	-0.178	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)OCC=C)C2)C1	1829762991	WWXJORCQBGPZNI-KVANESHQSA-N	421.494	-0.108	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)Cn4nccn4)C3)C2)cc1	1829906143	VJOXJDYHCKEXBO-NRFANRHFSA-N	424.461	-0.151	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)C[C@@](C)(O)CC(=O)O)C2)C1	1830064475	LUWQGTRHCWRVIB-RTBURBONSA-N	411.455	-0.392	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCNC(=O)C3)C2)C1	1831414520	XPLDSOOFQZPPQC-UWJYYQICSA-N	423.510	-0.048	30	20	HBED	
COc1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC4CC4)C3)C2)n(C)n1	1833438884	IEHKTLIWKUKVPZ-HXUWFJFHSA-N	402.451	-0.088	30	20	HBED	
C#CCCCC(=O)N1CCC(N2CCC(NC(=O)[C@@H](N)CCC(N)=O)CC2)CC1	1834675868	HLIMPFIJESEISX-SFHVURJKSA-N	405.543	-0.046	30	20	HBED	
O=C1CC(C(=O)N2CCOC[C@]3(CN(C(=O)C#Cc4ccccc4)CCO3)C2)=NN1	1835100401	RBRQCDRVTXKZHZ-NRFANRHFSA-N	410.430	-0.630	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H]3CCC(=O)N3)CCO2)C1	1835305491	FXCBIBCKFRRWIS-FOIQADDNSA-N	421.498	-0.997	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccccc3=O)CCO2)C1	1835993807	JUIDDSLSCYGRQQ-UWJYYQICSA-N	419.478	-0.104	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc4ccoc4c3)C2)C1	1840041845	KOWDPWFMNYSRDS-FQEVSTJZSA-N	413.386	-0.014	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(Cl)nn3)C2)C1	1840042320	NLKOGGQMRPCKRP-QGZVFWFLSA-N	408.798	-0.712	30	20	HBED	
Cn1c(N2CCN(CC(=O)N3CCc4ccccc43)CC2)c(C#N)c(=O)n(C)c1=O	52357488	JXOXRSHBCAQZCZ-UHFFFAOYSA-N	408.462	-0.333	30	20	HBED	
CCOC(=O)C(NC(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCC	479879200	JNBVNXYZOYXGBJ-NSHDSACASA-N	411.436	-0.164	30	20	HBED	
O=C(CN1CCN2C(=O)C(=O)NC[C@@H]2C1)NCC#Cc1cccc(C(F)(F)F)c1	485428228	ZRGHZLXGGUMSEQ-OAHLLOKOSA-N	408.380	-0.184	30	20	HBED	
N#Cc1ncn(CCNC(=O)C(=O)Nc2ccc(F)c(S(=O)(=O)NC3CC3)c2)n1	508309939	UVVRWTUBWRXSTD-UHFFFAOYSA-N	421.414	-0.516	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCN(CCO)CC2)CC1	510001303	FCGQMJVEKXSYSJ-UHFFFAOYSA-N	421.523	-0.999	30	20	HBED	
COc1ccc(C(=O)N2CCOCC2)cc1NC(=O)C(=O)N1CCO[C@@H](C#N)C1	517328975	QYCKXRDKUVZXTB-AWEZNQCLSA-N	402.407	-0.143	30	20	HBED	
CSc1ccc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CC(N)=O)c2=O)cc1	524281175	KDTSUIKOSNIIKR-UHFFFAOYSA-N	414.512	-0.101	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CCN([C@@H](C)C(=O)NC3CC3)CC2)n(CCC#N)n1	532603658	LCLXLGYKDMXCSY-AWEZNQCLSA-N	401.471	-0.145	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc([S@@](C)=O)c(F)c2)CC1	561011581	RPANPDNNBYPFHV-MUUNZHRXSA-N	410.471	-0.052	30	20	HBED	
N#Cc1cncc(S(=O)(=O)N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)c1	566766334	IZEGGBLBWIEMOF-AWEZNQCLSA-N	400.482	-0.232	30	20	HBED	
CN1C(=O)N[C@]2(CCC[C@@H]2CNC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1=O	589440516	YRDFOIQLKZHRTI-ACJLOTCBSA-N	419.463	-0.327	30	20	HBED	
C[C@@H]1Oc2ccccc2N(CC(=O)[C@H](C#N)C(=O)N2CCS(=O)(=O)CC2)C1=O	732907851	DONDKHAYCGAGRD-STQMWFEESA-N	405.432	-0.234	30	20	HBED	
COC(=O)CNC(=O)[C@H](C)OC(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21	745495174	DATGFDCEVCYOSS-QWRGUYRKSA-N	411.436	-0.275	30	20	HBED	
Cn1c(N)c(C=NNc2ccccc2S(=O)(=O)N2CCOCC2)c(=O)n(C)c1=O	749814253	MSJIZFNHXYIXIA-UHFFFAOYSA-N	422.467	-0.867	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2cc([N+](=O)[O-])ccc2Cl)c(=O)n(C)c1=O	771888417	BXZVZIJLFNRGQP-UHFFFAOYSA-N	401.788	-0.042	30	20	HBED	
CO[C@H](CNC(=O)OC(C)(C)C)CC(=O)[C@H](C#N)C(=O)N1CCS(=O)(=O)CC1	774094632	LMIMAPPSBAUXGX-STQMWFEESA-N	417.484	-0.118	30	20	HBED	
C#CCOCCN(C)CC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1	1319552552	OEVBGLMGOXTQOO-UHFFFAOYSA-N	409.508	-0.095	30	20	HBED	
C[C@@H]1COCCN1CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1	1512554609	JMUJNYJRISSEDP-OAGGEKHMSA-N	424.527	-0.370	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](O)NC(=O)OCC)C2)C1	1778781839	UFFWSMSREKJGNQ-PBHICJAKSA-N	401.485	-0.200	30	20	HBED	
C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1783712627	UDAZLAOPRKPPPD-BFUOFWGJSA-N	409.439	-0.183	30	20	HBED	
COCCn1nccc1C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1	1791075722	QZJRPICISBJAJE-DZKIICNBSA-N	404.423	-0.789	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](N)c1ccccn1)C2	1795598301	AHVCIMFPTZXLLL-CYGHRXIMSA-N	414.510	-0.047	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(O)nc(O)n1	1796356268	KZVBRWYNLFIEMT-NDPMZMCLSA-N	406.439	-0.336	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)[C@@H]3CNC(=O)O3)C4)c2c1	1799883327	ZAAVMWOGNGRLCV-VZAMPYOESA-N	424.417	-0.254	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@](C)(O)CC(=O)O	1801004678	KYGGIWHYWITNGH-ACNBBOPNSA-N	424.498	-0.526	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)C(=O)C3CC3)C2)C1	1829762724	PCTRFDYWRYAVID-KKHYBRAUSA-N	405.451	-0.720	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(CN(C(=O)Cc4cnccn4)CCO3)C2)c1	1830966519	QRXQAFBLCGKBKN-HXUWFJFHSA-N	410.434	-0.011	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(CN(C(=O)CN4CCOC4=O)CCO3)C2)c1	1831020389	WZOFZVVBHBZVQC-IBGZPJMESA-N	417.422	-0.591	30	20	HBED	
O=C(/C=C\C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1)NC1CC1	1831215973	DKHVOQZWRVKDGY-LHFJYWTJSA-N	401.463	-0.309	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)n3ccnn3)C2)C1	1831433473	ITXPDRPPCWQUJY-GPMSIDNRSA-N	407.471	-0.113	30	20	HBED	
COc1ncccc1C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1834133052	ZAOHUGOVVHYMNP-IBGZPJMESA-N	403.391	-0.752	30	20	HBED	
CC#CC[C@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C(O)O)C2)C1)c1ccccc1	1837611200	CSCNIWLVEMZPPA-PGRDOPGGSA-N	416.474	-0.049	30	20	HBED	
N[C@@H](CC(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)c1cccnc1	1840041696	CMGALFWGGOHFLP-OXJNMPFZSA-N	416.434	-0.984	30	20	HBED	
COCCn1ccc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@@H](C)S)CCO3)n1	1840160303	DKOPILDMUAVRHQ-KDOFPFPSSA-N	412.512	-0.082	30	20	HBED	
CS(=O)(=O)CCC(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1840551499	CUBOZGMATJVDSV-GOSISDBHSA-N	413.496	-0.429	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)c3cccnc3)C2)C1	1840840225	GNRQRCVKMGGRCU-NRFANRHFSA-N	414.462	-0.319	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2cccc(Cn3cccn3)c2)CC1	477592793	SBOWULXRXQDTMW-UHFFFAOYSA-N	424.505	-0.006	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)CCN1CCN(C(=O)[C@@H]2CCCO2)CC1	521118675	IODGDZYKDUOTLO-IBGZPJMESA-N	421.542	-0.226	30	20	HBED	
CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)C1	538912024	BCONZLLVHBVYFV-IUODEOHRSA-N	414.509	-0.235	30	20	HBED	
COc1ccc(C(=O)NCCn2cnc(C#N)n2)cc1S(=O)(=O)N1CCOCC1	560763192	YAAIUOWZUKNCAY-UHFFFAOYSA-N	420.451	-0.391	30	20	HBED	
COC(=O)[C@@H](NC(=O)COC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(C)C	811031521	RZZKGZSRZKNPJB-INIZCTEOSA-N	411.436	-0.306	30	20	HBED	
N#Cc1cncc(N2CCN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)[C@@H]3CS(=O)(=O)C[C@@H]32)n1	1054798792	DAKCFBSYZLUHBG-BCHHIPDFSA-N	415.475	-0.414	30	20	HBED	
C[C@@H](CC(=O)NCc1nnc2n1CCOC2)/N=C1/NS(=O)(=O)c2ccccc21	1321036137	FIECLQUDPLWCEP-NSHDSACASA-N	404.452	-0.058	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(CC(N)=O)C(=O)C2)cc1Br	1622226453	RYLOJQIRGCTSFX-UHFFFAOYSA-N	401.242	-0.361	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1CCO[C@]2(CCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1780337337	AHZCCALYEQOSFL-RTBURBONSA-N	404.423	-0.054	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3nccn3)C[C@@H]21	1783531122	CDMLMXUBQYAQED-YBVPMBIDSA-N	402.455	-0.884	30	20	HBED	
N#CCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc4n(n3)CCNC4=O)[C@H]2C1	1786259602	RXRVHKHJIWRVGC-XEZPLFJOSA-N	400.439	-0.476	30	20	HBED	
N=C(N)NCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC3(O)CCCCC3)C[C@@H]21	1786807818	KCARDXDBWWNLML-JYJNAYRXSA-N	405.499	-0.852	30	20	HBED	
NC(=O)[C@@H](N)CCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#Cc3ccccc3)C[C@@H]21	1786888480	PEKMBXQSJHRGKG-VJANTYMQSA-N	412.490	-0.389	30	20	HBED	
O=C(/C=N/N1CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CCNC(=O)C3)C[C@@H]21	1788603479	FGSQMGVJAUISBH-VUCUQRJNSA-N	419.526	-0.036	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CS(C)(=O)=O)C[C@@H]21	1789955190	HKLXLFCWMABBHQ-QPSCCSFWSA-N	403.501	-0.188	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCSC(=N)N	1795584563	HFFVOVBRBQPGBP-CYLMYCJOSA-N	409.512	-0.549	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795599190	XSAAEEMBKGVPIY-PNBKFKSVSA-N	405.499	-0.451	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1COCCN1C(=O)OC(C)(C)C	1796336189	FZQFMFZBORYBPU-IVSAIRAKSA-N	407.467	-0.155	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)c3ncon3)CCO2)C1	1838314607	NZHMTIHUTCPWPZ-SFHVURJKSA-N	406.443	-0.579	30	20	HBED	
C[C@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3CC3)C2)C1)N1CCN(C)CC1	1839101783	SUHRDLYBIBSQOG-XMSQKQJNSA-N	418.538	-0.508	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C(=O)OCC)CC1)CCO2	1839759862	OSWJVRPNXSZKDM-OXQOHEQNSA-N	422.478	-0.176	30	20	HBED	
CCC(=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1839830674	ZJGBXVRIJUZGGC-QUOJIARXSA-N	411.455	-0.049	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cn2cnc([N+](=O)[O-])n2)CC1	48224385	GTEZDTNTMAVYGH-UHFFFAOYSA-N	405.396	-0.409	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC[C@@H](N4CCNC4=O)C3)CC2)o1	139029245	GTBRFRBIQDJWJI-OAHLLOKOSA-N	401.471	-0.007	30	20	HBED	
N#CCN1CCC[C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)C1	478311469	OSSBMPOIGKYIIU-HNNXBMFYSA-N	419.507	-0.228	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCCN(S(C)(=O)=O)CC1	480111075	NTQBICYVCOYLOW-CYBMUJFWSA-N	414.509	-0.281	30	20	HBED	
CNS(=O)(=O)C[C@@H]1CCCN1C(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1	482858148	OKJSRQMGWIAHPM-JSGCOSHPSA-N	414.509	-0.235	30	20	HBED	
Cc1ccc(C(=O)NCCC(=O)N2CCN(C)CC2)cc1S(=O)(=O)NCC#N	511113657	DZXNXNULRYBJTF-UHFFFAOYSA-N	407.496	-0.309	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)N[C@@H](C)COC)sc(=Cc2ccccn2)c1=O	523743748	JMCJCRVOIBITGU-AWEZNQCLSA-N	416.503	-0.005	30	20	HBED	
C=C(C)CN1CCC(NC(=O)C(=O)N2CCN(c3ncccc3C(N)=O)CC2)CC1	563721125	DERFVBVDMDJOQH-UHFFFAOYSA-N	414.510	-0.014	30	20	HBED	
CS(=O)(=O)NC[C@@H]1CCC[C@H]1NC(=O)CNS(=O)(=O)c1cccc(C#N)c1	579061540	GLXBWFGXFIOIAQ-DZGCQCFKSA-N	414.509	-0.329	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)NCc2ccc(N3CCCC3=O)cc2)CC1	728570616	HXPFFOFDPQYPQH-UHFFFAOYSA-N	411.506	-0.203	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	749379034	JNGFFNWVLCVZGE-UHFFFAOYSA-N	406.464	-0.094	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cccc(COC)c2)c1=O	758052424	QMARMRMGZJQFCL-UHFFFAOYSA-N	411.483	-0.045	30	20	HBED	
CC(C)[C@@H](CNC(=O)C(=O)NCCNc1ncccc1C#N)N1CCN(C)CC1	786626772	JZZZCOQZAKCSOR-QGZVFWFLSA-N	401.515	-0.130	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)NCCN2CCOCC2)cc1	805973057	GQJCVWSNVRYOJD-HNNXBMFYSA-N	423.491	-0.408	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)CNS(=O)(=O)c2ccc(OC)c(OC)c2)CC1	810271183	NERHRPYWZZSULA-UHFFFAOYSA-N	423.491	-0.030	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CC[C@@]2(C1)CN(C(=O)CN1CCCC1=O)CCO2	1779106180	XREZITCPDVJJPL-LVZGSSTFSA-N	422.482	-0.032	30	20	HBED	
O=C(NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC1CC1)C2)[C@@H](O)N1CCOCC1	1779410472	ABTDKJOYVGUXGY-DUXKGJEZSA-N	405.495	-0.436	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)C1CCC3(CC1)OCCO3)CCO2	1783565345	LTQCCVWZPFBHSI-IBGZPJMESA-N	406.435	-0.162	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1)N1CSCSC1	1783565841	ZYPHOSIKGVUIIS-SUMWQHHRSA-N	413.521	-0.053	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cccnc3C(N)=O)[C@H]2C1	1785517313	PIWUTUSOAZVIPR-OTRWWLKZSA-N	414.462	-0.188	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)c2cnncc2C(=O)O)[C@H]1c1cccnc1	1810803084	CWBWXGWBQHQMLS-FZKQIMNGSA-N	423.385	-0.023	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)[C@H]1CCCS1(=O)=O)CC2	1825671740	OBKILBQERFUZGQ-BXKDBHETSA-N	411.461	-0.280	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCCC3=O)C2)C1	1831425909	WTILNYWRYQDTCW-OXJNMPFZSA-N	409.483	-0.344	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccc(O)nn3)CCO2)C1	1833828211	SXMFKMCCJDDQBU-AUUYWEPGSA-N	406.439	-0.157	30	20	HBED	
CCc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cn1	1833893627	GFABQYOQZWAJQV-FQEVSTJZSA-N	401.419	-0.198	30	20	HBED	
O=C1CC[C@H](C(=O)N2CCOC[C@]3(CN(C(=O)C#Cc4ccccc4)CCO3)C2)N1	1835098926	UVQBIEIQYHJQBB-GCJKJVERSA-N	411.458	-0.227	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1nc[nH]n1)CCO2	1836350721	OBACASUMTAEUDY-GOSISDBHSA-N	407.427	-0.616	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](COC(C)=O)OC(C)=O)CCO2	1837501209	GUQXORAXDDZSFE-YLJYHZDGSA-N	424.450	-0.649	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)ON=C(C)C)C2)C1	1837701589	SHAQVUAEQBMLIY-GUXCAODWSA-N	424.498	-0.066	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(C2)CN(C(=O)c2cnc(O)[nH]2)CCO3)c1	1838069625	ATDMCGVUFKHDJN-SFHVURJKSA-N	400.395	-0.301	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc4ccccn34)C2)C1	1840042974	ZOSJFKVAUAJDII-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
COc1cccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840043176	IETVHJQXXJZPLI-FQEVSTJZSA-N	402.403	-0.147	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC12CN(C(=O)[C@H]1CCc3nc(O)nc(O)c3C1)C2	1846194968	LXHAJJUYSFEZAW-NSHDSACASA-N	400.391	-0.716	30	20	HBED	
C#CCNC(=O)COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1	7153289	WZLTYKGEOBHWDE-JSGCOSHPSA-N	400.840	-0.244	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NCc2cccc(CN3CCC[C@@H](C(N)=O)C3)c2)CCO1	410124129	SBQZTDLUVSEZSX-QZTJIDSGSA-N	421.523	-0.057	30	20	HBED	
C=CCNC(=O)NC(=O)[C@@H](C)N1CCC(NS(=O)(=O)NCC(F)(F)F)CC1	439290061	SMUNZRQAXVHTKX-SNVBAGLBSA-N	415.438	-0.163	30	20	HBED	
CN(C)S(=O)(=O)N1CCCN(C(=O)C(=O)N2CCc3ccc(C#N)cc32)CC1	514821985	NMZBLFVAZMBOMK-UHFFFAOYSA-N	405.480	-0.212	30	20	HBED	
C[C@H](NC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1)[C@H](C)N1CCOCC1	572746919	UBUBXSRFGZLWEH-HOTGVXAUSA-N	400.483	-0.173	30	20	HBED	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)OCCn2ncc(C#N)c2N)c1	731772458	ZBUXPWMFGQLESD-UHFFFAOYSA-N	422.467	-0.227	30	20	HBED	
C[C@@H](CC(=O)OCCCN1C(=O)CNC1=O)/N=C1/NS(=O)(=O)c2ccccc21	745495929	KBWOHYUHZPMEST-NSHDSACASA-N	408.436	-0.011	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)NC[C@@]1(N2CCOCC2)CCSC1	787777386	KBMZNTFWGPOUNB-IBGZPJMESA-N	418.523	-0.195	30	20	HBED	
C[C@@H](CC(=O)NCCS(=O)(=O)N(C)C)/N=C1/NS(=O)(=O)c2ccccc21	812391852	QLILCPBZCQINLS-NSHDSACASA-N	402.498	-0.489	30	20	HBED	
COc1ccccc1C(=O)N[C@H](CCS(C)(=O)=O)C(=O)N1CCO[C@@H](C#N)C1	1116003358	GYJXNJUHUZMDQD-DZGCQCFKSA-N	409.464	-0.021	30	20	HBED	
N#CCCN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)CC1	1454910510	QENDTINFXAZFDQ-UHFFFAOYSA-N	405.480	-0.521	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)CCS(C)(=O)=O)CCO2)C1	1778976355	OUDJYCXILQYUSL-KBXCAEBGSA-N	402.513	-0.176	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1ccc(-n3cnnc3)cc1)CCO2	1783561135	GEGJJEXXJVZSKO-FQEVSTJZSA-N	409.402	-0.201	30	20	HBED	
NC(=O)[C@H](N)CCC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)C#CC1(O)CCCCC1)C2	1796082999	MKXCBOZVEVATRN-YYIAUSFCSA-N	404.511	-0.084	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccn(C(F)F)c1=O	1797994294	AUNCSAUERKTAGX-QHBPRCKVSA-N	409.345	-0.465	30	20	HBED	
O=C1C[C@@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/O[C@H]2CCCCO2)C3)CN1	1800524160	HTBOUTBTDUMPQN-JWCBEIEXSA-N	408.455	-0.759	30	20	HBED	
COc1ccc([C@@H](O)C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)cc1	1800774514	MBWLKVOGOSCHOH-GTYSZEQSSA-N	402.403	-0.594	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3cc(C)n(C)n3)CCO2)C1	1830945760	RONJRKANGUBRFW-UWJYYQICSA-N	418.494	-0.234	30	20	HBED	
N#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)CCNC(=O)c3ccc[nH]3)C2)C1	1835354996	NVNIILFYMJUWIA-FQEVSTJZSA-N	417.466	-0.105	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCC(=O)N3)C2)C1	1835673920	BINRJOYFLDTTRG-FOIQADDNSA-N	421.498	-0.997	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)Cn4ccnn4)CCO3)C2)cc1	1836210384	GMUKCHUIOXFHSL-HXUWFJFHSA-N	410.434	-0.080	30	20	HBED	
Cc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c(O)n1	1838674500	KKZFKMLTJPLSKO-IBGZPJMESA-N	403.391	-0.746	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)NC=O)CCO2	1839164014	UHDQDFHVOPZTNF-DNVCBOLYSA-N	411.455	-0.913	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3nccn3)CCO2)C1	1839237289	ZXLHRGCXNZZNSY-BEFAXECRSA-N	407.471	-0.692	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)C(Cl)(Cl)Cl)CCO2	1839922903	BYNQYFNTRVLQCZ-ZDUSSCGKSA-N	413.641	-0.099	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cccn4c(O)nnc34)C2)C1	1840160027	UYGCIIMCURTQME-KZULUSFZSA-N	421.479	-0.177	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](O)CCSC)CCO2)C1	1840194990	LLAPFBHNIXHXQY-GPMSIDNRSA-N	414.524	-0.405	30	20	HBED	
CNC(=O)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	18662153	NPDXXCXOIYIDEZ-UHFFFAOYSA-N	408.436	-0.042	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(S(=O)(=O)c1cccc(Cl)c1C#N)C2	466759041	RWJCZIKTRZKTCM-UHFFFAOYSA-N	424.870	-0.137	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@@H]2CN(C)CCN2C)cc1	478805586	JAFSUJQXLXCNOJ-MRXNPFEDSA-N	423.539	-0.206	30	20	HBED	
COC(=O)[C@H]1CS(=O)(=O)CCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N	484561992	BQOXGIKJNAPRPT-LLVKDONJSA-N	403.394	-0.573	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC2(CC1)NC(=O)N(C)C2=O	485630586	VRJZAPLKXCXTIP-LBPRGKRZSA-N	419.463	-0.232	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccc(N3CCNC3=O)c2)CC1	491150283	SVHXSZDNECUYAA-UHFFFAOYSA-N	414.466	-0.399	30	20	HBED	
N#Cc1ccc(F)c(CS(=O)(=O)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)c1	500648413	FHNDAQZZBUDJBI-UHFFFAOYSA-N	422.438	-0.180	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)N2CC[C@H](OCCN3CCOCC3)C2)c1	521946520	QLUKHUBKRISLMC-KRWDZBQOSA-N	422.507	-0.214	30	20	HBED	
CN(C)C(=O)CN1CCN(C(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)CC1	613105414	BYGBTCJIJGMFSD-UHFFFAOYSA-N	410.438	-0.690	30	20	HBED	
C#CCOc1ccc(NC(=O)C(=O)NCCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1	731125107	YDXJVEVQLKRKEK-AWEZNQCLSA-N	407.448	-0.553	30	20	HBED	
C#CCN(C(=O)c1cc(S(N)(=O)=O)cc([N+](=O)[O-])c1C)[C@@H]1CCS(=O)(=O)C1	746151272	GBRLEEKICWFQGD-LLVKDONJSA-N	415.449	-0.187	30	20	HBED	
Cn1ccc(C=c2sc(=C(C#N)C(=O)Nc3ccccc3)n(CC(N)=O)c2=O)c1	763460655	OIYBOCMPDPOAON-UHFFFAOYSA-N	407.455	-0.125	30	20	HBED	
C#CCNC(=O)[C@H](C)OC(=O)/C=C(\Br)C(=O)O[C@@H](C)C(=O)NCC#C	764573995	GESYAYXYNACIDL-IPPYBGAYSA-N	413.224	-0.373	30	20	HBED	
COC[C@@H](CO)NC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1	797370914	CAUYGFOZCBTDBO-LKCUONQHSA-N	412.468	-0.439	30	20	HBED	
C#CCC[C@H](O)CNC(=O)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N(C)C	799284971	SIMSDRQDZKKJOB-ZDUSSCGKSA-N	410.496	-0.168	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(N(C)C)c(F)c2)CC1	803662517	CMBKOWYHEIHIJE-UHFFFAOYSA-N	405.474	-0.046	30	20	HBED	
N#CCNC(=O)CNC(=O)c1ccc2c(c1)S(=O)(=O)N(C[C@H]1CCCO1)C2=O	804820892	RBHLCOAQXAOWBA-GFCCVEGCSA-N	406.420	-0.620	30	20	HBED	
C[S@@](=O)CCNC(=O)C(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	804998473	HPWVWIAAZKYHEV-MUUNZHRXSA-N	405.436	-0.050	30	20	HBED	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C(=O)NCCn1cnc(C#N)n1	807367044	KTWYFHOTJYPJKL-UHFFFAOYSA-N	417.451	-0.894	30	20	HBED	
CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCC(=O)NCC(=O)OC	818989251	JRIBHYYICIIGNB-ZDUSSCGKSA-N	424.479	-0.311	30	20	HBED	
C=CCn1c(C2CC2)nnc1S(=O)(=O)[C@H](C)C(=O)N[C@H]1CCS(=O)(=O)C1	1322447858	TZIZDVNZTRQMLR-PWSUYJOCSA-N	402.498	-0.193	30	20	HBED	
C=C(Cl)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)COC)CC1	1749252186	OKXPZZZPXFOYTN-LBPRGKRZSA-N	420.923	-0.064	30	20	HBED	
Nc1c(C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)sc2nccnc12	1783563036	VGHFESJXUYQQHX-SFHVURJKSA-N	415.431	-0.195	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)CS(C)(=O)=O)[C@H]2C1	1784516727	GBMHCIFLYGOBMI-XAJHFOFHSA-N	414.524	-0.315	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cc3noc(C)n3)[C@H]2C1	1785269796	MKLNPAMIGLWBTD-PVPAMPSESA-N	417.466	-0.241	30	20	HBED	
N#Cc1cccc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)[C@@H](N)CCC(N)=O)C[C@@H]32)c1	1789507841	POJABHXVNSXCCC-XSLAGTTESA-N	413.478	-0.256	30	20	HBED	
C=CCC(F)(F)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CC[C@H](N)C(N)=O)C[C@@H]21	1790877636	DZIPIYQEHBQKIL-XUXIUFHCSA-N	402.442	-0.230	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@](C)(O)C(F)(F)F	1793687847	QABIHDKIEJYHLH-CYCVCXLDSA-N	419.400	-0.252	30	20	HBED	
N#CC1(C(=O)N2CC[C@@H](CNC(=O)CN3CC(=O)NC3=O)[C@H]2c2cccnc2)CC1	1804186260	JKDTXTYWSBSCLS-WMLDXEAASA-N	410.434	-0.057	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@H](CNC(=O)c2cc(O)nc(O)n2)[C@H]1c1cccnc1	1808299738	HXNFJHVNAYBSGD-YVEFUNNKSA-N	411.374	-0.310	30	20	HBED	
CC(C)(C#N)C(=O)N1CC[C@H](CNC(=O)CN(CCO)CCO)[C@@H]1c1cccnc1	1812711851	DMFXCJGUKYFPKA-MJGOQNOKSA-N	417.510	-0.076	30	20	HBED	
C[C@@H](C(=O)Nc1nc2c(s1)C[C@H](NC(=O)C#CC(=O)O)CC2)N1CCN(C)CC1	1822697553	RKGJEMXZFSBCEN-QWHCGFSZSA-N	419.507	-0.221	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCOC3=O)CCO2)C1	1831012980	KGQBVJMYWIRZMB-YJBOKZPZSA-N	415.512	-0.151	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCCCC3=O)C2)C1	1831402226	RDVCSFXWQFKWAD-LAUBAEHRSA-N	421.494	-0.506	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CS(=O)(=O)CC)C2)C1	1831419498	MRXZMFSBWDBCNP-YJBOKZPZSA-N	418.512	-0.531	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc(O)[nH]3)C2)C1	1837398443	ABQZIQOZAIMWPY-IFXJQAMLSA-N	408.455	-0.242	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3C=CCN3)C2)C1	1837443399	JCTJVGUSQHMIFT-FXDLTUPKSA-N	405.499	-0.558	30	20	HBED	
NC(=O)c1nccnc1C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1838324286	PTMHLWPZZGJHTD-FQEVSTJZSA-N	413.434	-0.941	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)CCN3C(=O)C=CC3=O)C2)C1	1840840411	QUSPWHOPISWWIR-FQEVSTJZSA-N	403.435	-0.829	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](CCC)NC(C)=O)CCO2)C1	1840851780	RGZBUJZXZYFGGQ-HGHGUNKESA-N	423.510	-0.214	30	20	HBED	
O=C(/C=C/C(=O)N1CC2(CCCN2C(=O)CN(CCO)CCO)C1)c1cccs1	1846033487	IREDAECBCKXLON-SNAWJCMRSA-N	421.519	-0.023	30	20	HBED	
CC(C)(C)OC(=O)NC[C@@H](O)CC(=O)N1CC2(CCCN2C(=O)C#CC(=O)O)C1	1846196320	LBTRXRHMEFUJNZ-ZDUSSCGKSA-N	409.439	-0.447	30	20	HBED	
C=CCCC[C@@H](C)NC(=O)C(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	488212748	YEGSMBXMQAMXJD-MRXNPFEDSA-N	415.560	-0.516	30	20	HBED	
CNS(=O)(=O)C[C@H]1CCCN1C(=O)c1ccc(C)c(S(=O)(=O)NCC#N)c1	488780663	KQLPXVYZXLAHCN-CQSZACIVSA-N	414.509	-0.049	30	20	HBED	
C[C@H]1CN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CCN1S(C)(=O)=O	537377004	LQKKALHWIKMMBH-ZDUSSCGKSA-N	414.509	-0.329	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(Cc2csc(N(CCOC)C(C)=O)n2)CC1	761031465	SKPQSGIAYFXSQC-UHFFFAOYSA-N	415.541	-0.272	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN(Cc2n[nH]c(C)n2)CC1)c1cc[nH]n1	772274985	IERHRVKXLMPCPD-UHFFFAOYSA-N	404.431	-0.536	30	20	HBED	
C#CCOCCNC(=O)C(=O)N1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21	785152107	GEDDHHDLPAYDRQ-KRWDZBQOSA-N	401.419	-0.595	30	20	HBED	
Cn1ccc(N2CCC[C@@H](NC(=O)C(=O)NCCNc3ncccc3C#N)C2=O)n1	787755197	JOUYZFLILHRXIN-CQSZACIVSA-N	410.438	-0.473	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N(CCN(C)C)CC(=O)N(C)C	1146782791	RAWGEGXRDDVUOR-CQSZACIVSA-N	409.512	-0.297	30	20	HBED	
N#Cc1ccc(N2C[C@H](C(=O)OCC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2=O)cc1	1318042236	WRKRYBPBXUJYCE-ZIAGYGMSSA-N	405.432	-0.242	30	20	HBED	
C=CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H](NS(C)(=O)=O)C1	1332145861	UWHWMAVMPUJNQE-QWHCGFSZSA-N	403.530	-0.116	30	20	HBED	
CC(=O)N1CCN(CCn2c(C(=O)NC(C)C)nnc2N2CCO[C@H](C#N)C2)CC1	1722800171	YQVKMWQFSZFNHL-MRXNPFEDSA-N	418.502	-0.691	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCO[C@H](C#N)C2)n1C[C@@H]1CCCN1CCCO	1741679056	NWUIMUSMOYVZFJ-JKSUJKDBSA-N	405.503	-0.008	30	20	HBED	
CN[C@H](CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C/N=C/c3ccco3)C[C@@H]21)C(=O)O	1786895248	HDIZLGKZNRBBSR-JZPABERQSA-N	420.466	-0.259	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1CC1	1793263289	UHMCIPLFAUUXIY-YNVMFWSZSA-N	413.478	-0.540	30	20	HBED	
CC(C)[C@@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](O)N1CCOCC1)C2	1793383737	BPHRIPNWLQCEJZ-YCCFLXJFSA-N	401.529	-0.819	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C(C)(C)NCCC#N	1796046040	ZPRJVHWZXRBCDR-HLPPOEQASA-N	409.487	-0.029	30	20	HBED	
C=C(C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@H]1NC(=O)NC1=O)C2)C(F)(F)F	1800549138	KZAOGKPGEIIPBM-DTHBNOIPSA-N	404.345	-0.707	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)CN2CCOC2=O)[C@H]1c1cccnc1	1812872344	CICBMHGLZLVGQH-KSSFIOAISA-N	400.391	-0.372	30	20	HBED	
N#CC1(C(=O)N[C@@H]2CCc3nc(NC(=O)CN(CCO)CCO)sc3C2)CC1	1825323418	JSTBZCYEQZBICR-GFCCVEGCSA-N	407.496	-0.355	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cnc(Cl)nc1)CCO2	1829523012	FEDYGZBZBZQYMI-QGZVFWFLSA-N	408.798	-0.712	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3nsnc3NC)CCO2)C1	1829748828	IDNXQVRHJKSJAL-ACJLOTCBSA-N	423.495	-0.312	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=C\C(=O)NCC=C)CCO2)C1	1829762657	MXGBMRCRPDHJSQ-GFCSNGQLSA-N	419.478	-0.661	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3n[nH]cc3[N+](=O)[O-])C2)C1	1831396688	PTPQLLPITYKOJV-ACJLOTCBSA-N	421.410	-0.574	30	20	HBED	
O=C(C#CC1CC1)NC1CCN(C2CCN(C(=O)[C@@H](O)N3CCOCC3)CC2)CC1	1833428250	ZYHGJCKVHZKFMP-JOCHJYFZSA-N	418.538	-0.378	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3csnn3)C2)C1	1835674729	FPIAGBNABUCCGE-SFHVURJKSA-N	422.511	-0.110	30	20	HBED	
C[C@@H](S)C(=O)N1CCC(OC2CCN(C(=O)C[C@H]3NC(=O)NC3=O)CC2)CC1	1837117350	KWTMPBOXSTXRET-BXUZGUMPSA-N	412.512	-0.099	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)CNC(C)=O)C2)C1	1839176312	HEAAOXRPUDZLSO-IBGZPJMESA-N	411.455	-0.912	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc(O)[nH]3)C2)C1	1839227741	XLFUAXSCYYOTPL-UGSOOPFHSA-N	409.443	-0.014	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)n3cnnn3)C2)C1)C(F)(F)F	1839895265	SSXOXHPJQKKOTK-WFASDCNBSA-N	418.376	-0.191	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](N)Cc3cccnc3)C2)C1	1840160754	RCFNNMDTHCHQBG-ALKREAHSSA-N	408.524	-0.274	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4c[nH]c(=O)cn4)C3)C2)CCC1	1840814422	IPXMUPJVPTVLJK-LJQANCHMSA-N	401.423	-0.466	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CCCC12CN(C(=O)C#CC(=O)O)C2	1846217852	TXAFZQDRGRERAZ-KGLIPLIRSA-N	421.450	-0.352	30	20	HBED	
C=CCN(CC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O)[C@H]1CCS(=O)(=O)C1	440298096	PAZBDDWUWWOAAT-ZDUSSCGKSA-N	412.512	-0.357	30	20	HBED	
N#CCCCOc1cccc(NC(=O)C(=O)N2CCN(CCS(N)(=O)=O)CC2)c1	494402690	DKBIVNPTMDYXHC-UHFFFAOYSA-N	423.495	-0.260	30	20	HBED	
C=CCNC(=O)c1ccc(NC(=O)C(=O)N[C@H]2CCN(CCC(=O)OC)C2=O)cc1	500353936	IBXXAUIONSLIAB-HNNXBMFYSA-N	416.434	-0.179	30	20	HBED	
CN(CC(=O)NCCNC(=O)c1cnccn1)S(=O)(=O)c1ccc(C#N)cc1	523277728	QLPRYPNXIXZKJM-UHFFFAOYSA-N	402.436	-0.485	30	20	HBED	
C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)n1cnc(C#N)n1	537490704	HFQBOVGDDYQHET-LLVKDONJSA-N	403.424	-0.530	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCN(CCn3cncn3)CC2)cc1	574491557	ZIIVDHTXBKAHBL-UHFFFAOYSA-N	403.468	-0.728	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cc(S(=O)(=O)NC)ccc2C)CC1	733148710	IPWACHKBCWGZBQ-UHFFFAOYSA-N	406.508	-0.200	30	20	HBED	
C[C@H](ON=C(N)c1ccc(CN2CCOCC2)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1	733305636	FGMYKOONPKNDAB-YOEHRIQHSA-N	424.523	-0.153	30	20	HBED	
C#CCN1CCN(C(=O)CN(CCOC)c2c(O)nc(=O)n(CCCC)c2N)CC1	748815586	MTYGHWFRRTXJHU-UHFFFAOYSA-N	420.514	-0.439	30	20	HBED	
C#CCN1CCN(C(=O)CN2CCN(CCNC(=O)c3ccccc3F)CC2)CC1	748819074	FAWPFCFJUMIFDN-UHFFFAOYSA-N	415.513	-0.050	30	20	HBED	
CS(=O)(=O)N1CCC[C@@H]1CNC(=O)C/N=C1/NS(=O)(=O)c2ccccc21	753292435	BMIMYMRDUYZIMY-LLVKDONJSA-N	400.482	-0.735	30	20	HBED	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	753642062	APACZFSPQKPFPU-SJCJKPOMSA-N	412.468	-0.250	30	20	HBED	
C#CCN=c1nc(N2CC[C@H](n3cncn3)C2)[nH]c(N2CC[C@@H](n3cncn3)C2)n1	804623340	MGFMCDWHLCMAGJ-GASCZTMLSA-N	406.458	-0.576	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N[C@H](C)COC)sc(=Cc2ccccn2)c1=O	838159912	BCZRVDTXPYIUQD-CYBMUJFWSA-N	402.476	-0.395	30	20	HBED	
CN1CCN(C2CCN(C(=O)C/N=C3/NS(=O)(=O)c4ccccc43)CC2)CC1	1302597340	RDXXRRUDMRASCB-UHFFFAOYSA-N	405.524	-0.037	30	20	HBED	
COC(=O)C1CCN(C(=O)Cn2cc(CN3CCOCC3)cc(C#N)c2=O)CC1	1327925402	KZKHCKGHOQRFSG-UHFFFAOYSA-N	402.451	-0.036	30	20	HBED	
N#CC1CCN(c2nnc(CN3CCCC3=O)n2CC(=O)N2CCOCC2)CC1	1505321236	KVDBVIJKIYKHII-UHFFFAOYSA-N	401.471	-0.001	30	20	HBED	
O=C1C[C@H](C(=O)N2CC[C@@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)CCN1	1784036933	WVRRWWPJDPGKLL-VSGLPAARSA-N	405.499	-0.186	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H]3Cc4ccccc4CN3)[C@H]2C1	1787454212	ODQKXHZDWWVTNN-OKYOBFRVSA-N	411.458	-0.231	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)n3cncn3)[C@H]2C1	1791609932	NIXSXALSZLBJHL-VNXRMSRUSA-N	416.482	-0.323	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCN(C(C)=O)CC1)C2	1793357896	FDQIFJSUZUNHJC-PHXBYCTMSA-N	422.526	-0.669	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=C\C(=O)NC3CC3)C2)C1	1830057380	DITRWANGPAKNQO-KKHYBRAUSA-N	404.467	-0.173	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cn(C)nc3C)C2)C1	1831387089	LDIPJFMUSKFQNH-OXJNMPFZSA-N	404.467	-0.163	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCc3cncnc3)C2)C1	1831394068	VLQHFPMCCUTRQB-UWJYYQICSA-N	416.478	-0.096	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCc3cnc[nH]3)CCO2)C1	1832804861	LAILCECIQXZSEW-OXJNMPFZSA-N	404.467	-0.163	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccnnc3O)CCO2)C1	1838372828	RGSXQAKAGSMDHB-YWZLYKJASA-N	420.466	-0.175	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)N1CCN(C)CC1)CCO2	1839104513	FAVADTZRGJATDW-BXWFABGCSA-N	414.572	-0.603	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCN3C(=O)NC[C@@H]3C2)cc1	431345801	ADAQAIBMBGGLGC-CQSZACIVSA-N	421.479	-0.332	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1CC(=O)c1c(O)nc(=O)n(C2CC2)c1N	464859993	YRSJNOOIVNZQOO-NSHDSACASA-N	410.438	-0.079	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)c(F)c1)C(=O)NC[C@H]1CCS(=O)(=O)C1	489217019	IAEKMFUNKKOPKI-GHMZBOCLSA-N	403.457	-0.085	30	20	HBED	
COC(=O)CCN1CC[C@H](NC(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)C1=O	501335120	AATYWHJCKDBOPA-WFASDCNBSA-N	422.463	-0.495	30	20	HBED	
N#Cc1ncn(CCNC(=O)C(=O)N2C[C@H](C[C@@H]3COCC(=O)N3)c3ccccc32)n1	508343420	RJWJZSUKWBCBSS-UONOGXRCSA-N	423.433	-0.699	30	20	HBED	
N#Cc1ccc(N2CCC[C@H](NC(=O)C(=O)N3CC[C@@H](S(N)(=O)=O)C3)C2=O)cc1	514967144	WOYHRQRFICEMRY-CABCVRRESA-N	419.463	-0.941	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)NC[C@](C)(O)CN1CCOCC1	542290098	DQGPKEGJXUZJMT-FQEVSTJZSA-N	420.466	-0.279	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2cccc(CN(C)C)c2)CC1	559902999	IEWMWOCEZVNPFF-UHFFFAOYSA-N	401.511	-0.189	30	20	HBED	
CN(CC(=O)NCCCN1CCC[C@@H]1C(N)=O)S(=O)(=O)c1ccc(C#N)cc1	609352037	KKMBDELLZFTDRG-MRXNPFEDSA-N	407.496	-0.365	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CC[C@H](N3CCN(C)CC3)[C@@H](C)C2)c1=O	763329854	AIFPVYUHJDTTSP-ROUUACIJSA-N	418.542	-0.541	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(c3cccc(F)c3)C(=O)C2)c1=O	764950358	IPDVJOMUNKIWSK-UHFFFAOYSA-N	415.425	-0.011	30	20	HBED	
COCCCNC(=O)[C@@H](C#N)C(=O)c1ccc2c(c1)S(=O)(=O)N(CCOC)C2=O	917422143	GEJTZIZEXSOUNV-AWEZNQCLSA-N	423.447	-0.047	30	20	HBED	
C[C@@H](CC(=O)OCCCNS(C)(=O)=O)/N=C1/NS(=O)(=O)c2ccccc21	1319953951	MHUTYUCAKJEQDK-NSHDSACASA-N	403.482	-0.014	30	20	HBED	
CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NC[C@H](O)Cn1ccnn1	1629492956	CQCCCSFJXNSJCR-ZFWWWQNUSA-N	420.495	-0.091	30	20	HBED	
N#C[C@H](c1cccs1)N1CCN(C(=O)CN2CCN(CC(N)=O)C(=O)C2)CC1	1653852000	OHNZFKNRQBZKIR-CQSZACIVSA-N	404.496	-0.914	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1CCCS(C)(=O)=O	1723935567	QOJPRUUTMVDOPY-RISCZKNCSA-N	422.508	-0.235	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2cnn3ncccc23)C1	1777949109	WKOHLZALADRNAA-OXQOHEQNSA-N	411.418	-0.055	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H](C)ON=C(C)C)CCO2	1778788426	YXXYGCJYXQNCNI-HBUWYVDXSA-N	414.459	-0.318	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CC[C@@]2(C1)CN(C(=O)Cn1cncn1)CCO2	1779103997	DOFNOXQWRCOWIU-ZHQUUBQJSA-N	406.443	-0.363	30	20	HBED	
C[C@@H](C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC(=O)O)C2)N1C[C@H]2C[C@H]2C1	1779261598	BDKPQDGZGMUWIP-JURYVKQJSA-N	403.479	-0.072	30	20	HBED	
C#CC(=O)N1CCO[C@]2(CCN(C(=O)[C@@]3(O)CCN(C(=O)OC(C)(C)C)C3)C2)C1	1784011116	NAGKXFDLRRYHEE-WOJBJXKFSA-N	407.467	-0.179	30	20	HBED	
Cn1nc2c(c1C(=O)NC[C@@H]1OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]31)CCC2	1790462666	YUFQFJXSSPNIAJ-NOLJZWGESA-N	400.435	-0.410	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)C1(O)CCC1	1792472283	LAKIQHXBHKFTAX-KJSVGROVSA-N	405.495	-0.015	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=C/c1cnccn1)C2	1792491261	DXDWHXGYWHEGDZ-NGZOMULFSA-N	411.462	-0.062	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](COC)NC(C)=O)C2	1797713038	CBQIDWOIXYCEMC-NNXHMXCWSA-N	411.499	-0.700	30	20	HBED	
COC(=O)NCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@H]1CCCCO1	1797818689	YUGFMXHOVDZPFS-DZVQWLTASA-N	412.443	-0.539	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1COCCN1C(=O)OC(C)(C)C)C2	1800452397	ZTERXKLCZLLTNG-IVSAIRAKSA-N	407.467	-0.155	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCNC3=N)C2)C1	1831406512	UICCVJTXSGTWMS-FQEVSTJZSA-N	423.514	-0.734	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCC(N3CCC(NC(=O)CNC(=N)N)CC3)CC2)c1	1834678802	GRSTVEYBQYSCRD-UHFFFAOYSA-N	400.487	-0.445	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)CNC(=O)c4ccco4)CCO3)C2)CC1	1836125077	IEGZHRXIKRHVMK-FQEVSTJZSA-N	416.434	-0.230	30	20	HBED	
Cn1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)n1	1837441034	NQQUFPCASSJGES-DZSVRRGNSA-N	418.498	-0.038	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3n[nH]cc3[N+](=O)[O-])CCO2)C1	1837792898	MBLIACPTNFFXAJ-FZKQIMNGSA-N	421.410	-0.574	30	20	HBED	
CCc1noc(C)c1C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1838060508	ORDDHMQONJSVBS-LJQANCHMSA-N	405.407	-0.297	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)CCN3CCCCC3)C2)C1	1840041412	LLNNNXDDYBLJIZ-HXUWFJFHSA-N	407.467	-0.593	30	20	HBED	
C[C@@H](Cc1ccccn1)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840335001	DHMRTDMVFDFEDK-KKSFZXQISA-N	415.446	-0.195	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)CN2CCN(C(C)=O)CC2)C1	1843972439	NUNRHMXLUDHKMC-WAYWQWQTSA-N	417.510	-0.788	30	20	HBED	
N#Cc1cc(S(=O)(=O)N2CCN3C(=O)C(=O)NC[C@@H]3C2)ccc1C(F)(F)F	409509701	XQYMNXFTJFODKG-SNVBAGLBSA-N	402.354	-0.092	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)Nc2cnn(CCN3CCOCC3)c2)C1=O	440261197	RFSKGAIVKFDQJZ-MRXNPFEDSA-N	404.471	-0.601	30	20	HBED	
CC(=O)N1CCOC[C@H]1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	478975202	GREBOUMKPQCUIA-INIZCTEOSA-N	406.464	-0.362	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCC(=O)N1CCN(C)CC1	482148162	GLAUFKHJNCCXJI-CQSZACIVSA-N	407.496	-0.495	30	20	HBED	
COC(=O)CC[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)C(=O)OC	482651623	NWHQUQFAELSJJN-CQSZACIVSA-N	411.436	-0.210	30	20	HBED	
CC(C)NS(=O)(=O)CCNC(=O)C(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1	492558147	KSPRGMRFGXLEQZ-UHFFFAOYSA-N	419.467	-0.419	30	20	HBED	
Cc1cnn(C)c1C=c1sc(=C(C#N)C(=O)NC2CC2)n(C[C@H]2CCOC2)c1=O	505667871	WQKXTIVCLFAINR-CYBMUJFWSA-N	413.503	-0.230	30	20	HBED	
CN(C1CCCCC1)S(=O)(=O)N1CCN(C(=O)NCC(=O)NCC#N)CC1	511920749	ROQKLKRBBKKKFZ-UHFFFAOYSA-N	400.505	-0.537	30	20	HBED	
CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	517803455	TUTPQRFZZFMQCH-OAHLLOKOSA-N	421.479	-0.655	30	20	HBED	
N#Cc1ccncc1N1CCN(C(=O)[C@@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)CC1	553697999	GXQUOXPSKOQGED-HZPDHXFCSA-N	417.491	-0.363	30	20	HBED	
C[C@@H](CN1CCCC1=O)NC(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	556986524	QFZUOBMTUKBLHU-YOEHRIQHSA-N	411.462	-0.098	30	20	HBED	
COCCN1CCN(C(=O)C(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)CC1	576306904	PSLLTRGEXWTAQK-GOSISDBHSA-N	413.478	-0.040	30	20	HBED	
C[C@@H](C#N)CNC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	581465383	SAQWEZSDDVTAAK-AAEUAGOBSA-N	410.452	-0.354	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)o2)CC1	604043336	JYEGKYPGGMDZDL-UHFFFAOYSA-N	424.460	-0.055	30	20	HBED	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCC(=O)NCCN1CCOCC1	604430014	DDKHBGLTBOJBSB-UHFFFAOYSA-N	413.482	-0.285	30	20	HBED	
Cc1cc(F)ccc1C=c1sc(=C(C#N)C(=O)N2CCCC2)n(CC(N)=O)c1=O	608911098	JFFYAIPCTNJQDU-UHFFFAOYSA-N	414.462	-0.032	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cnc(C)s2)c1=O	725763320	GYQQTWZDPVFRIU-UHFFFAOYSA-N	422.532	-0.023	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)NCc2ccc(C(=O)NO)cc2)n(C)c1=O	746268623	QVDXLLGECOJASO-UHFFFAOYSA-N	400.395	-0.741	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)NCC(=O)OCC(=O)N1CCCC[C@@H]1C(N)=O	749274609	JSVDEHGSCJDOFT-CYBMUJFWSA-N	408.436	-0.754	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccccc2)c1=O	758061063	RTGWYMNWNYIYCE-UHFFFAOYSA-N	422.510	-0.506	30	20	HBED	
CN(CC(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N)[C@@H]1CCS(=O)(=O)C1	758770011	KEBPVLAHJUPLQS-MGPQQGTHSA-N	400.501	-0.019	30	20	HBED	
C#CCCCCNC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	759052196	IGHDWQJZNPDUIY-UHFFFAOYSA-N	406.464	-0.335	30	20	HBED	
C=Cn1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CC(=O)N(C)C)c2=O)cn1	772305096	XJZREJMNVNYUAH-UHFFFAOYSA-N	412.475	-0.923	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)N2C[C@H](O)[C@H](O)C2)c1	784912166	PJUYAXPLEMHIAA-PVDCTDQGSA-N	410.452	-0.998	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCCOC)sc(=Cc2ccnn2C(C)C)c1=O	794647280	NODJRHXQCPJADH-UHFFFAOYSA-N	413.503	-0.024	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H]2COC3(CCC(C)CC3)O2)CC1	806707488	SHCMLUREPYKZHS-BATSVXPKSA-N	422.526	-0.129	30	20	HBED	
CC(=O)N1CCN(C(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c2ccccc2C#N)CC1	853665215	HRXJOKDYQHOLMR-CYBMUJFWSA-N	422.463	-0.541	30	20	HBED	
C#CCN1CCN(C(=O)CSc2nnc(CCC(N)=O)n2C[C@H]2CCCO2)CC1	1318960606	RCOPVGBDSRFQPK-OAHLLOKOSA-N	420.539	-0.256	30	20	HBED	
CC(C)(C)OC(=O)NCC1(O)CCN(S(=O)(=O)N2CCO[C@H](C#N)C2)CC1	1663977841	VQYAPXAZOKNDRO-CYBMUJFWSA-N	404.489	-0.193	30	20	HBED	
CC[S@](=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](C#N)C1	1729231583	KKGKITPISGZBIA-VAXYEAPXSA-N	404.518	-0.614	30	20	HBED	
O=C1C[C@H](C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC4(O)CCCCC4)C3)C2)CN1	1779066895	JQUVAXHQXJYFEL-HRAATJIYSA-N	403.479	-0.349	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CCO[C@@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1	1779135978	LORMXWYYRHKMJU-YLGMEWQRSA-N	422.438	-0.407	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC1CC1)C2	1779197405	HCCORZLCRXBLDV-MOXGXCLJSA-N	407.467	-0.022	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(C1)CN(C(=O)[C@H](C)n1cnnn1)CCO2	1781270894	OFOVLTRPOAYNMQ-KBXCAEBGSA-N	406.443	-0.427	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)c3ccc(O)c([N+](=O)[O-])c3)C2)C1	1781544076	ZPFQHFWQEXLDFS-GOSISDBHSA-N	403.347	-0.168	30	20	HBED	
Cc1ccc(C(=O)NCC(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)cc1	1783568390	WTVXBWKWWQEELL-OAQYLSRUSA-N	413.430	-0.357	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H](O)NC(=O)OC(C)(C)C)CCO2	1783896468	HNGQLZHESLHQSP-JKDFXYPNSA-N	403.501	-0.022	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](N)CCC(N)=O)[C@H]2C1	1786804142	WAHQEVUCYHTEHU-XUXIUFHCSA-N	402.442	-0.230	30	20	HBED	
CN(C)C(=O)NCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(C)(C)NCCC#N)[C@H]2C1	1786857409	LZEPKZXZSOHUGT-JYJNAYRXSA-N	422.530	-0.481	30	20	HBED	
CS(=O)(=O)Cc1ncccc1C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)C#CC(=O)O)C2	1794723987	XEGSKZVTTXPVCL-BTTYYORXSA-N	419.459	-0.034	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)N1CCN(C)CC1	1799181918	XAJBVHRTACOWRK-APAFKAMOSA-N	406.527	-0.750	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CCNC(=O)C1	1801064754	CDUWFINETLVDDO-MPTYRVRUSA-N	405.499	-0.616	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)COc1ccc(O)nn1)CC2	1825671979	WEONBNONWHMMSP-SECBINFHSA-N	417.403	-0.282	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnn(C)c3)C2)C1	1829764818	XLESGVXDDJKSCG-BBIZLLLXSA-N	417.466	-0.652	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3n[nH]cc3[N+](=O)[O-])C2)C1	1830057361	CSLBMLBGIJZGPR-QGZVFWFLSA-N	406.399	-0.062	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3noc(C)n3)CCO2)C1	1832919954	AYUIYFXRHSKMAU-IFXJQAMLSA-N	406.439	-0.585	30	20	HBED	
COC(=O)NCC(=O)N1CCOC[C@]2(CN(C(=O)C#Cc3ccccc3)CCO2)C1	1835102542	VJXBJCIPUNNOPA-NRFANRHFSA-N	415.446	-0.150	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(O)n[nH]3)CCO2)C1	1835854761	PGXJSMYEXDEICA-KUHUBIRLSA-N	408.455	-0.242	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3C[C@H](O)CN3)C2)C1	1837309252	DLCJWIADINGWTH-TWFHAPMSSA-N	407.511	-0.066	30	20	HBED	
C[Si](C)(C)C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](N)CN)C2)C1	1837429370	VMWHSXSTNUITKC-FXAWDEMLSA-N	424.618	-0.220	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)CCC(N)=O)C3)C2)cc1	1838952561	ASIGCYZAMQKKEK-FQEVSTJZSA-N	400.435	-0.106	30	20	HBED	
O=C1C[C@H](C(=O)N2CCO[C@]3(COCCN(C(=O)/C=N/N4CCCCC4)C3)C2)CN1	1839871129	YUHJCDOWYAWUHO-MEBQZGJUSA-N	421.498	-0.949	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)n1cccc1C=O	1840041982	SWEHGSNJKHFRPG-MGPUTAFESA-N	417.418	-0.594	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](C)S)CCO2)C1	1840161544	SVSCZJHFTHGVIB-PBFPGSCMSA-N	402.517	-0.531	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC3(CCCN3C(=O)CN3CCS(=O)(=O)CC3)C2)c1	1841894462	FDNFFWXLPNWYRZ-UHFFFAOYSA-N	405.480	-0.566	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](CCO)C(=O)N1CC2(CCCN2C(=O)C#CC(=O)O)C1	1846194510	KZLNAXXBNTYVMS-CYBMUJFWSA-N	409.439	-0.447	30	20	HBED	
C#CCNC(=O)COC(=O)[C@H](CO)NS(=O)(=O)c1ccc(Br)cc1	104975314	RAVSBFDCDXVKOX-LBPRGKRZSA-N	419.253	-0.619	30	20	HBED	
CN(CCNS(=O)(=O)c1cccnc1C#N)S(=O)(=O)c1cccnc1C#N	428371755	XXMBRPFOVNUIAJ-UHFFFAOYSA-N	406.449	-0.181	30	20	HBED	
COCCN1CCC(NC(=O)C(=O)N2CCN(c3ccc(C#N)cn3)CC2)CC1	477648303	AZHOHRPAPXGWEH-UHFFFAOYSA-N	400.483	-0.171	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccc(C(=O)N(C)C)c2)CC1	491056265	ZEBLHTRRNSXBSQ-UHFFFAOYSA-N	401.467	-0.227	30	20	HBED	
COC(=O)CN(CC(=O)OC)C(=O)CC[C@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O	504913446	FBTXTVCSBSVXRZ-CQSZACIVSA-N	416.390	-0.062	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@H](NS(C)(=O)=O)C1	610798649	KSDDZDNKFQNTGR-OCCSQVGLSA-N	414.509	-0.235	30	20	HBED	
C=C[C@H](C(=O)OC)N1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1	619719031	OLUDLUZYQYHXPY-CQSZACIVSA-N	403.482	-0.632	30	20	HBED	
C=C(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](NS(C)(=O)=O)C1	670199385	XSXTXUASOVUTCI-CHWSQXEVSA-N	420.561	-0.018	30	20	HBED	
CC(C)(C(N)=O)N1CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1	747922114	PQPZSZQCECZKBP-UHFFFAOYSA-N	407.496	-0.477	30	20	HBED	
COc1ccc([C@@]2(C)NC(=O)N(N=Cc3c(N)n(C)c(=O)n(C)c3=O)C2=O)cc1	749812259	LBRQSGLGYHGSCV-GOSISDBHSA-N	400.395	-0.524	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@@H](NC(=O)CCn2cc(S(N)(=O)=O)cn2)C1	757586113	CAVKOZAZMHGLEA-YPMHNXCESA-N	412.472	-0.204	30	20	HBED	
CN(C)C(=O)CN1CCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CC1	916831288	JOSVOYBKCLZYOL-UHFFFAOYSA-N	421.523	-0.262	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2cc(O)nc(O)n2)C1	1778019547	PQAFVJLOGBJFRY-KZULUSFZSA-N	404.379	-0.897	30	20	HBED	
O=C1C[C@H](C(=O)N2CC[C@@]3(CN(C(=O)/C=N/O[C@@H]4CCCCO4)CCO3)C2)CN1	1783162264	HIAGNKYYBBKHDR-KEQYBCLOSA-N	408.455	-0.519	30	20	HBED	
O=C1C[C@H](C(=O)N2CC[C@]3(CN(C(=O)C#CC4(O)CCCCC4)CCO3)C2)CN1	1783163160	QOOZDUYAPDTBMV-KKSFZXQISA-N	403.479	-0.349	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)Cn3cc(C)c(O)nc3=O)C2)C1	1785351935	PDIXPZRNYVAYFP-QRWLVFNGSA-N	420.466	-0.322	30	20	HBED	
O=C(/C=N/N1CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CCC(=O)NC3)C[C@@H]21	1788600264	JLTNJAXPTHOCPY-JUOPUIBFSA-N	419.526	-0.036	30	20	HBED	
C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3nc4c(=O)[nH]c5ccccc5n4n3)C[C@@H]21	1790792454	NGMAOPGBDOANER-XEZPLFJOSA-N	420.429	-0.203	30	20	HBED	
C#CCCCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CNCP(=O)(O)O)C[C@@H]21	1791439346	WDUGRAOPMTYAMU-JYJNAYRXSA-N	415.427	-0.116	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCCC[C@H]1c1cc(NC(=O)CN2C(=O)CNC2=O)n[nH]1	1815594797	GGECGBMZPFYGKE-JSGCOSHPSA-N	416.438	-0.008	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3nc[nH]c3[N+](=O)[O-])C2)C1	1831393522	NCUFFVHOVCMBIB-UGSOOPFHSA-N	421.410	-0.574	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc(O)nc3O)C2)C1	1832453354	WTJSXYLMTUBXIS-GOSISDBHSA-N	424.479	-0.123	30	20	HBED	
Cn1ccc(CC(=O)N2CCOC[C@@]3(C2)CN(C(=O)c2cc(C#N)c[nH]2)CCO3)n1	1838736281	VJHIGVXYEKTUNK-HXUWFJFHSA-N	412.450	-0.067	30	20	HBED	
COc1ccc(CC(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1	1840041416	LPOVATDDAXPATO-OAQYLSRUSA-N	416.430	-0.218	30	20	HBED	
C[C@H](Cc1ccncc1)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044694	SAYFJBUEFFUWDK-IIBYNOLFSA-N	415.446	-0.195	30	20	HBED	
N#Cc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)c1	32438627	JVUNEADNSZHBJG-UHFFFAOYSA-N	424.460	-0.055	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)N1CCN(S(=O)(=O)N(C)C[C@H](C)C#N)CC1	409539014	ZTYODQHKTCTUIF-ZIAGYGMSSA-N	406.534	-0.723	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)[C@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)C1=O	467673324	IPIAANDGBBWUPF-XJKSGUPXSA-N	420.491	-0.068	30	20	HBED	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)CNC(=O)c1ccc(C#N)cc1	547453896	XZJZRQIANGGMKZ-HNNXBMFYSA-N	406.464	-0.560	30	20	HBED	
N#Cc1c(Br)cccc1S(=O)(=O)N1CCN2C(=O)C(=O)NC[C@@H]2C1	565074210	MCVNILKMPBETCA-SECBINFHSA-N	413.253	-0.348	30	20	HBED	
N#C[C@@H]1CN(C(=O)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)CCO1	609283067	SLTDDJANYYVCHI-CQSZACIVSA-N	408.436	-0.603	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)Nc2cc(C)nn2-c2nc(C)cc(C)n2)CC1	728570644	JBLONHPCXXGILT-UHFFFAOYSA-N	424.509	-0.107	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](CNS(N)(=O)=O)C2)cc1	739699537	TYSAXARBZSMFBG-ZDUSSCGKSA-N	414.509	-0.757	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)N1CCO[C@@H](c3cccc(C#N)c3)C1)c(=O)n2C	762298509	MXTZOOASIIUROU-OAHLLOKOSA-N	408.418	-0.095	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1ccc(N2CCN(CC(=O)OC)CC2)cc1	777285582	BVPIFVYSVMIIJD-UHFFFAOYSA-N	417.466	-0.662	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN(c2cnc(O)nc2N)CC1)c1cc[nH]n1	797996485	UMYNEBVSVVNWEF-UHFFFAOYSA-N	418.414	-0.880	30	20	HBED	
C#CCC[C@H](O)CNC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCN(C)CC2)c1	799286332	GHLDTSIDXQANIR-INIZCTEOSA-N	422.507	-0.548	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC(NC(=O)c3cc(C)on3)CC2)C1=O	1321577031	PVKXSULWJQMMJF-UHFFFAOYSA-N	403.395	-0.319	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)[C@@H](N)CN)C2)c1	1778000966	ATSKFSYGMCGDOO-WAOWUJCRSA-N	415.494	-0.020	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)CCNC(=S)NC)C2)C1	1779040981	UDYONIYZTGEWFN-AUUYWEPGSA-N	412.556	-0.127	30	20	HBED	
N#Cc1ccc(C(=O)N2CC[C@]3(CN(C(=O)CN4C(=O)C=CC4=O)CCO3)C2)cc1	1780698223	KNXMUPZTAODRFI-NRFANRHFSA-N	408.414	-0.073	30	20	HBED	
C[C@@H](S)C(=O)N1CC[C@]2(CN(C(=O)CS(=O)(=O)N3CCCC3)CCO2)C1	1783894780	ONJBZOWVIWHBKF-CJNGLKHVSA-N	405.542	-0.440	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(O)n(C)n3)[C@H]2C1	1785588763	FVQOXCMOJFVZKA-KIDWBVPLSA-N	417.466	-0.423	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(O)n[nH]3)[C@H]2C1	1786937109	OEARFUOHQZHABE-BVZLNYOGSA-N	403.439	-0.433	30	20	HBED	
O=C(CN1CCOC1=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1793163799	RVBSCTCOGGVKAO-BUYPDWFPSA-N	424.454	-0.443	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1CCOCC1)C2	1797740904	BNECOZCGFGAHBE-PFPABYDTSA-N	421.542	-0.230	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@@H]1CCCCO1	1797815700	VUCITVFKBCEFCQ-QLKOJHQYSA-N	422.482	-0.274	30	20	HBED	
N#CCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccccc1C(=O)OCCO	1798565413	KEBHJDLDHVRHPI-ZSBFGKGUSA-N	401.419	-0.047	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc3c(c1)OCCO3)C2	1800778172	FJAVKPXKWHEFNF-HBCWATKFSA-N	400.387	-0.251	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)/C=C\C(=O)NC1CC1)CC2	1825666458	CTEAIZRPPBMXTE-ISALQUGTSA-N	402.432	-0.022	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccnnc3O)C2)C1	1831433107	PPKVFOQKASMDMZ-IFXJQAMLSA-N	406.439	-0.157	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc[nH]n1)CCO2	1831756438	QRPDGEHPFPLFJX-ZRHASKPBSA-N	403.439	-0.662	30	20	HBED	
N#CC1(C(=O)NC2CCN(C3CCN(C(=O)CN4C(=O)CNC4=O)CC3)CC2)CC1	1834599980	KFUWPLUAUHRYRP-UHFFFAOYSA-N	416.482	-0.586	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@H]2CCC(=O)N2)CCO3)cc1	1835308115	WIYKQHDNHJQCTA-UTKZUKDTSA-N	412.446	-0.093	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCN(C)CC3)CCO2)C1	1836675782	DYENREHFJCYCTL-RXVVDRJESA-N	408.543	-0.098	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)S)C2)C1	1837384964	MTUVMNXLEJFOFH-IGCXYCKISA-N	402.517	-0.531	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](C)NC(=O)C=C)CCO2)C1	1837692954	BXHGLMNQJRQUAD-QINHECLXSA-N	407.467	-0.828	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)CCc3cc(F)ccn3)C2)C1	1840041241	ZOGBLNHZMVEDHF-FQEVSTJZSA-N	419.409	-0.302	30	20	HBED	
Cc1cn2c(=O)c(C(=O)N3CC4(CCCN4C(=O)C#CC(=O)O)C3)cnc2s1	1846195684	SDYYKLILCQVWAA-UHFFFAOYSA-N	400.416	-0.031	30	20	HBED	
C=CCn1c(-c2cnccn2)nnc1S(=O)(=O)CCCS(=O)(=O)N(C)C	429896540	AHXJEHGXKZROMB-UHFFFAOYSA-N	400.486	-0.024	30	20	HBED	
CNS(=O)(=O)c1cccc(NC(=O)CNC(=O)Nc2ccn(CCC#N)n2)c1	438310699	DBUDLQOJPAEZOZ-UHFFFAOYSA-N	405.440	0.465	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CN4CCCN3CC4)CC2)cc1	479313155	IPHHFRDHASFYFZ-GOSISDBHSA-N	403.508	-0.219	30	20	HBED	
COC(=O)C[C@@H]1C(=O)NCCN1CC(=O)N1CCN([C@H](C#N)c2cccs2)CC1	537260410	UUKMWSSZVXAHNN-HUUCEWRRSA-N	419.507	-0.180	30	20	HBED	
CN(C)C(=O)Cn1cc(NC(=O)C(=O)N2CC[C@@H](Oc3ccc(C#N)cn3)C2)cn1	590273174	XUOJZPVNRUXQSE-OAHLLOKOSA-N	411.422	-0.144	30	20	HBED	
C[C@H](C(=O)OCC(=O)N(CCC#N)CCC#N)N1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	745443081	CFNKFTRVTNFSFV-DFMBRWPFSA-N	402.407	-0.264	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N[C@H](C)COC)sc(=Cc2ccn(C)c2)c1=O	763435433	AHQDLLNOEGZKKC-CYBMUJFWSA-N	404.492	-0.451	30	20	HBED	
C[C@H](CC(=O)NS(=O)(=O)c1cnnn1C)/N=C1/NS(=O)(=O)c2ccccc21	781740764	AZYIYNVIBOJRSI-SECBINFHSA-N	412.453	-0.863	30	20	HBED	
C#C[C@H](NC(=O)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)nc1)C(C)C	799272907	MUNXLZUHVXQGIR-HNNXBMFYSA-N	407.496	-0.124	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCN(C)C(=O)OC(C)(C)C)CC1	804181232	GNUNBBUSAZQPQR-UHFFFAOYSA-N	411.503	-0.584	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)CC(C)C)CC1	810344051	CWAGUGPVUVVFGM-QGZVFWFLSA-N	402.499	-0.623	30	20	HBED	
COC(=O)[C@@H]1CC[C@@H](C(=O)OC)CN1C(=O)C/N=C1/NS(=O)(=O)c2ccccc21	1532906823	RSBGABFRMSPINZ-YPMHNXCESA-N	423.447	-0.322	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(C1)CN(C(=O)c1c[nH]c(=O)cn1)CCO2	1781269705	IHLUEUOZBHLMHF-IBGZPJMESA-N	404.423	-0.277	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CNC(=N)N)[C@H]3C2)c1	1786807645	MWTIGXLDPHCIMP-JQFCIGGWSA-N	414.466	-0.357	30	20	HBED	
CN[C@H](CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C(C)(C)NCCC#N)C[C@@H]21)C(=O)O	1786896083	CNBBVRTVMMJYJA-JONQDZQNSA-N	423.514	-0.689	30	20	HBED	
Cc1cn(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@@H](S)C(C)C)c(=O)nc1O	1793389028	KYNHDBQNQZJDFH-XRGAULLZSA-N	424.523	-0.199	30	20	HBED	
O=C(C[C@@H]1NC(=O)NC1=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C/N=C/c1ccco1	1798517287	RZMXJKRXHOMLFO-SYRMYYNOSA-N	401.423	-0.065	30	20	HBED	
C[C@@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCc3nc(O)nc(O)c3C1)C2	1800982977	XTWODQGBTCXAQQ-XRHZXQNYSA-N	422.507	-0.099	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1831331965	KTECPIYISVMUNP-KRWDZBQOSA-N	401.485	-0.573	30	20	HBED	
CC(C)(C#N)C(=O)NC1CCN(C2CCN(C(=O)CN3CC(=O)NC3=O)CC2)CC1	1833145982	KALWTGLMLVFLDC-UHFFFAOYSA-N	418.498	-0.340	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccccc3=O)CCO2)C1	1835993949	NLNVKACIAIWBNB-UTKZUKDTSA-N	417.462	-0.657	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCNC(C)=O)CCO2	1839883053	MHNIBLMQPNRCRI-HXUWFJFHSA-N	411.499	-0.048	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NCCS(=O)(=O)NC[C@@H]1CCCCO1	410134152	LJLZNIOVAPWSBD-AWEZNQCLSA-N	412.534	-0.829	30	20	HBED	
Cc1nn(-c2ccc(C#N)cc2)c(NC(=O)C(=O)NCCNS(C)(=O)=O)c1C	535623584	ZRIFNEIQCWTNNU-UHFFFAOYSA-N	404.452	-0.035	30	20	HBED	
CCN1CCN(c2ccc(CNC(=O)C(=O)NC3CCN(CC#N)CC3)cn2)CC1	585715334	LYSKNEALTVEHCP-UHFFFAOYSA-N	413.526	-0.056	30	20	HBED	
N#CCNC(=O)CNC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1	588078835	IIEAFARBXWNBTC-AAEUAGOBSA-N	400.844	-0.780	30	20	HBED	
O=C1C[C@@H](N(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)C2CC2)C(=O)N1	726943581	SPUDJSBQTJVCNT-CYBMUJFWSA-N	404.448	-0.089	30	20	HBED	
COCCn1cc(C=c2sc(=C(C#N)C(=O)C(C)(C)C)n(CC(N)=O)c2=O)cn1	743728811	YFLKQVHXJPORDO-UHFFFAOYSA-N	417.491	-0.644	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)NC2(C(N)=O)CC2)cc1	807053183	KUMCRZRSNDLATC-BKUYFWCQSA-N	407.452	-0.428	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)NC1CCN([C@@H]2CCOC2=O)CC1	1295431209	YFRSPEGPYRDBRG-CQSZACIVSA-N	406.464	-0.379	30	20	HBED	
CS(=O)(=O)NCCn1c(-c2cccc(C#N)c2)nnc1N1CCS(=O)CC1	1770361213	YOGNYDXFFQDQAV-UHFFFAOYSA-N	408.509	-0.065	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](C)n3ccnn3)C2)C1	1782753448	MXRPSWCNIRTRSA-NEPGBVGISA-N	402.455	-0.473	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](CC)NC(C)=O)[C@H]2C1	1783577835	NJTAGGNOXLGJFE-OXLFWHROSA-N	420.510	-0.261	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@](C)(O)CC(=O)O	1801001705	FJQZDHQLYNEBOD-XTOKNNCISA-N	423.466	-0.950	30	20	HBED	
CNc1nsnc1C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)S)C2)C1	1829758697	MZCYMDTXTUCLHO-MEBBXXQBSA-N	401.514	-0.032	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(CO)on3)C2)C1	1831433555	WFVQBQWBGUBLTB-IFXJQAMLSA-N	409.439	-0.172	30	20	HBED	
CN1N=C(C(=O)N2CCO[C@@]3(COCCN(C(=O)C4(C#N)CCC4)C3)C2)CCC1=O	1832380005	AHLICXAJPJQQHC-FQEVSTJZSA-N	417.466	-0.255	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@@]2(CN(C(=O)CC#N)CCO2)C1)[C@H]1SC(=N)NC1=O	1834761275	ZSXUDEVRYYJGFD-XTQGRXLLSA-N	409.468	-0.841	30	20	HBED	
C[C@H](Cn1cncn1)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835344385	BDOOGPWWNPCSRE-BEFAXECRSA-N	402.455	-0.326	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)COC(=O)C(F)(F)F)CCO3)C2)CC1	1837316875	GWRHLUAQIPFFAM-INIZCTEOSA-N	419.356	-0.148	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)N1CCN(C)CC1)CCO2	1839104669	IOISMIKLRNTGHC-SIKLNZKXSA-N	420.554	-0.118	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(CC#N)cc3)C2)C1	1839164873	XJTURVABZIWPLU-KKSFZXQISA-N	414.462	-0.043	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CNC(=O)C3)C2)C1	1839176180	ALLBQOLSJAQLOV-FOIQADDNSA-N	423.466	-0.912	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCOC[C@]2(CN(C(=O)C#C)CCO2)C1	1839811538	APHVRPOCBMMSFU-KKSFZXQISA-N	419.478	-0.007	30	20	HBED	
Cc1cc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cnc1C	1840040926	FOSLPOCWAHKVKS-HXUWFJFHSA-N	401.419	-0.144	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC2(CCCN2C(=O)c2n[nH]c3c2CS(=O)(=O)C3)C1	1843129493	URURGPMMAGBYOS-GFCCVEGCSA-N	406.464	-0.307	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CC2(CCCN2C(=O)/C=N/N2CCCCC2)C1	1844258268	IXQXYYUFDGNYTM-IYSPOMMRSA-N	413.544	-0.011	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)c1n[nH]c2c1CS(=O)(=O)C2	1847802609	GFIPKPBUMXMBCF-UGFHNGPFSA-N	406.464	-0.308	30	20	HBED	
C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)CCNS(=O)(=O)c1ccccc1	476999851	IJPWHGFVTLBLEE-AWEZNQCLSA-N	422.550	-0.030	30	20	HBED	
N#Cc1ccc(N2CCC[C@@H](NC(=O)Cn3cc(S(N)(=O)=O)cn3)C2=O)cc1	540623264	PBFVCVQZGBTRCK-OAHLLOKOSA-N	402.436	-0.286	30	20	HBED	
C=CCN1CC[C@@H](On2nnc3ccc(S(=O)(=O)N4CCOCC4)cc32)C1=O	555946543	QIECHPVIYIVRAR-MRXNPFEDSA-N	407.452	-0.332	30	20	HBED	
CN(C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)[C@H]1CCN(S(C)(=O)=O)C1	561064725	CGYCXEYYZMDYKS-AWEZNQCLSA-N	414.509	-0.016	30	20	HBED	
C#CCNC(=O)CN1CCCN(c2ccc(S(=O)(=O)NC)cc2[N+](=O)[O-])CC1	733895782	LFXLWUSSTCNLOZ-UHFFFAOYSA-N	409.468	-0.236	30	20	HBED	
CCOc1ccc([N+](=O)[O-])cc1C=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	771896737	HYKPMVSZWAWGHK-UHFFFAOYSA-N	411.396	-0.297	30	20	HBED	
CCO[C@H]1CC(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[C@H]1Oc1ccccc1	774394963	OFLQEPKSSYFEGE-GOEBONIOSA-N	422.463	-0.025	30	20	HBED	
C[C@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)OCC(=O)N[C@@](C)(C#N)C1CC1	789119048	QTIREINKXYNLKE-ROUUACIJSA-N	406.439	-0.046	30	20	HBED	
C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)CN1C(=O)C(=O)N(C)C1=O	1006386522	VNKIDVLYSDBNPP-POQQGIQPSA-N	404.423	-0.754	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccncc2)c(=O)n1Cc1ccon1	1253085589	GMOYQWVUDLAFDA-UHFFFAOYSA-N	411.443	-0.393	30	20	HBED	
CCn1cnnc1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@](F)(C#N)C1	1547628766	OXQPOZNZDVVUNP-IAQYHMDHSA-N	411.467	-0.010	30	20	HBED	
N#Cc1c[nH]c(=O)n(CC(=O)N(c2ccc(F)cc2)[C@@H]2C=CS(=O)(=O)C2)c1=O	1656660421	TVCCZXWWPHTFEV-CQSZACIVSA-N	404.379	-0.109	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CCO[C@]2(CCN(C(=O)[C@@H]3C[C@H](O)CN3)C2)C1	1781042645	AKEXYSJJYGWTQZ-UCJJNDCRSA-N	410.471	-0.932	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C3=NNC(=O)C3)[C@H]2C1	1788554216	YJXMDIYUXVKRHL-YDHLFZDLSA-N	404.471	-0.876	30	20	HBED	
CN(C)C(=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/O[C@H]3CCCCO3)[C@H]2C1	1788657814	IHSANXXJNMUVGF-VVFYGPNTSA-N	410.471	-0.417	30	20	HBED	
Cc1cc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)nc2nccn12	1791077807	WYWDUDCZVXATEP-DZKIICNBSA-N	411.418	-0.281	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(O)nc(O)c1)C2	1792488707	NVOGHZJRGABOPA-CNWIRUGESA-N	416.434	-0.446	30	20	HBED	
C=CCC(F)(F)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(=O)n2[nH]cnc2n1	1795732295	PJUMZIFPYDFTHN-GNXNZQSNSA-N	422.392	-0.168	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@H]1c1cc(NC(=O)CN2C(=O)CNC2=O)n[nH]1	1815598773	JTKXFPGAHWGXQO-NSHDSACASA-N	402.367	-0.958	30	20	HBED	
O=C(O)C#CC(=O)N1CCC([C@H]2CCCCN2C(=O)CNCP(=O)(O)O)CC1	1826807786	IHVFCIJXASQIRI-CQSZACIVSA-N	415.383	-0.581	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCNC3=N)CCO2)C1	1835632578	ZLHJYQMPUJWMCU-CRAIPNDOSA-N	413.544	-0.763	30	20	HBED	
NC[C@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)c1ccccc1	1835823610	VXOVJZPIPVZQIB-UWJYYQICSA-N	415.446	-0.727	30	20	HBED	
O=C1C[C@@H](C(=O)N2CCOC[C@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)CN1	1837446618	LSVCYIJHNDTMPQ-QMUOXOFHSA-N	421.498	-0.949	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@]1(C)CCCN1)CCO2	1839119782	QPXSKFGTDJSOEH-BQMJKSTESA-N	420.510	-0.557	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)Cn1ccncc1=O)CCO2	1839665489	HSJCRCHZZWSAQT-FQEVSTJZSA-N	402.451	-0.497	30	20	HBED	
C[C@@H](C#N)c1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C(O)O)C3)C2)c1	1840712629	OGNIERUEUAFGMK-XOBRGWDASA-N	403.435	-0.306	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cc(C)c(O)nc3=O)C2)C1	1840845090	GCHAHPSPSCKZPA-HXUWFJFHSA-N	418.450	-0.873	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CCN1C(=O)Cc2ccccc2C1=O	1847612367	MTBTURLPPVPQMR-IRXDYDNUSA-N	423.425	-0.109	30	20	HBED	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NCCn2cnc(C#N)n2)cc1	552678883	HDNKASJCNGRWRW-UHFFFAOYSA-N	405.440	-0.455	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)C(=O)Nc1sccc1C#N)C2	556171754	DTVZJLNDGHKLFC-UHFFFAOYSA-N	403.424	-0.953	30	20	HBED	
N#CCNC(=O)COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1	731234170	YBXAMQOPZMAZMD-YPMHNXCESA-N	401.828	-0.353	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(CS(C)(=O)=O)cc2)CC1	734844333	YKLZNGRWEXJJJB-UHFFFAOYSA-N	413.521	-0.713	30	20	HBED	
Cc1cc(N2CC[C@@H](NC(=O)C/N=C3/NS(=O)(=O)c4ccccc43)C2=O)n(C)n1	742798154	KTRZZUJFLMILCW-CYBMUJFWSA-N	416.463	-0.311	30	20	HBED	
CN(C)CCOc1ccc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1	771892171	YOGOTNJMHMQLCE-UHFFFAOYSA-N	409.468	-0.663	30	20	HBED	
C#CCOc1ccccc1NC(=O)C(=O)N1CCN(C(=O)C(=O)N2CCCC2)CC1	773198408	GCGTXTOOFVMPLJ-UHFFFAOYSA-N	412.446	-0.070	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CC[C@H](C(=O)NCC(F)(F)F)C2)c1=O	777564712	BQPJIEMGRAWLST-LBPRGKRZSA-N	417.388	-0.498	30	20	HBED	
CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NC[C@H](C)S(N)(=O)=O	782037253	JABWYSKPELSJHM-AAEUAGOBSA-N	416.525	-0.067	30	20	HBED	
CS(=O)(=O)NCC[C@H]1CCCCN1C(=O)C(=O)NCCNc1ncccc1C#N	787757931	HDLNIBDQVTZVEQ-OAHLLOKOSA-N	422.511	-0.198	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@@H]2COCCO2)cc1	918456069	ONLOQDKAANUWPV-VDVBZYJVSA-N	424.479	-0.031	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccccn2)c(=O)n1CCS(C)(=O)=O	1338637667	IFDRWOHIBHAKTM-UHFFFAOYSA-N	418.500	-0.845	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1CCO[C@@]2(CCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1780337333	AHZCCALYEQOSFL-MOPGFXCFSA-N	404.423	-0.054	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(CCN(C(=O)CN3C(=O)C=CC3=O)C2)C1)C(F)(F)F	1784118040	UFXZCMCJHZNQOD-MRXNPFEDSA-N	401.341	-0.140	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3nccnc3C(N)=O)C[C@@H]21	1784484305	AMEIVTHDQRFXFV-AJNGGQMLSA-N	415.450	-0.793	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@@H]3NC(=O)NC3=O)[C@H]2C1	1785152179	GATQUECNVYORSE-YTFOTSKYSA-N	423.470	-0.635	30	20	HBED	
Nc1n[nH]c(CCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#Cc2ccccc2)C3)n1	1797624069	GGAXAYXXTMPFJH-CWPLJXCYSA-N	408.462	-0.039	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C/N=C/c1ccco1	1797839068	GPDLBUAILPTHOH-GVLQBBPISA-N	421.450	-0.096	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1797942352	YPXMWIVHUFZJFI-JHBWIZJKSA-N	422.482	-0.204	30	20	HBED	
Cc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)c(-n2nccn2)c1	1798631197	GHVPBPRIRDCELP-YVWYUNDQSA-N	423.429	-0.133	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(Cl)cc3nn[nH]c13)C2	1800777990	OUCLUZIOEJGYBW-WRBXQSRGSA-N	417.809	-0.098	30	20	HBED	
CN1CCCn2nc(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)C#CC(=O)O)cc2C1	1800778665	AGLLRKHSILFCPP-HBCWATKFSA-N	415.450	-0.990	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1CCc2nc(NC(=O)CCN3CCOCC3)sc2C1	1814649296	YNGDHOUYJTWCBI-GFCCVEGCSA-N	406.464	-0.135	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1CCc2nc(NC(=O)[C@@H]3C[C@H](O)CN3)sc2C1	1822604960	JFYCWTGLAQAKMM-KGKKKFOGSA-N	419.507	-0.364	30	20	HBED	
O=C(C#CC1CC1)N[C@@H]1CCc2nc(NC(=O)CN(CCO)CCO)sc2C1	1825322978	QYOBBIAEZQOQSP-CQSZACIVSA-N	406.508	-0.245	30	20	HBED	
CC[C@H](O)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1830521792	WMCDBXMFDYHVCA-UWJYYQICSA-N	408.495	-0.088	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cccc(=O)n3O)C2)C1	1831387655	RPGXHLOVSSJYRA-FOIQADDNSA-N	419.434	-0.806	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)Cn3cncn3)C2)C1	1831427025	RJKRYHNFKXCNSY-SQGPQFPESA-N	421.498	-0.038	30	20	HBED	
CN(C)CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835675163	VYMNQIMAGJRLBE-FQEVSTJZSA-N	409.531	-0.324	30	20	HBED	
C=CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](COC(C)=O)OC(C)=O)CCO2	1837502416	LQIFAPNXPJCZIF-APWZRJJASA-N	412.439	-0.486	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cn1ccncc1=O)CCO2	1839665490	HSJCRCHZZWSAQT-HXUWFJFHSA-N	402.451	-0.497	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC2(CCCN2C(=O)CN2CCN(C(C)=O)CC2)C1	1843974317	LOWFFAIODCEEDG-UHFFFAOYSA-N	420.510	-0.137	30	20	HBED	
C=CCN(C(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C)[C@@H]1CCS(=O)(=O)C1	57238258	RFNJRABLNSEPRV-GFCCVEGCSA-N	409.468	-0.975	30	20	HBED	
CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1	481516903	GAYAHHVDMTUSCH-IUODEOHRSA-N	421.479	-0.922	30	20	HBED	
CN(CCO)S(=O)(=O)c1ccccc1CNc1c(C#N)c(=O)n(C)c(=O)n1C	496818989	ADBZSNYAWOZCQE-UHFFFAOYSA-N	407.452	-0.819	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(CCC(=O)N(C)CCC#N)CC2)C[C@H](C)O1	537808325	JBWVVGOPGYVUPN-HOTGVXAUSA-N	401.533	-0.280	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1ccc(OC)c(S(=O)(=O)NC2CC2)c1	538587863	JPBVKZPHLCZEAN-UHFFFAOYSA-N	410.452	-0.507	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H](Cc2ccccc2)CN(C)C)CC1	568084221	HSVLLIYDSJYQQN-IBGZPJMESA-N	415.538	-0.278	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC(CNC(=O)c3cnn(C)c3)CC2)C1=O	590105969	PXZYDFGYCVOWEE-UHFFFAOYSA-N	416.438	-0.635	30	20	HBED	
N#Cc1ccc(N2CCC[C@@H]2C(=O)N2CCN([C@H]3CS(=O)(=O)C[C@@H]3O)CC2)cc1	615931422	SOYXCYFFKWIJEJ-QYZOEREBSA-N	418.519	-0.171	30	20	HBED	
CN1C[C@@H](NC(=O)C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)CC1=O	749688946	UZYRFOHKDQSVGN-SYPKWCCASA-N	421.479	-0.215	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CCCn2c(=O)oc3ccc([N+](=O)[O-])cc32)CC1	761022634	BJJCSZZVZBYGSB-UHFFFAOYSA-N	423.451	-0.022	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)N2CCO[C@@H](c3cccc(C#N)c3)C2)n(C)c1=O	762314062	ZROOVBPFIMAPTL-OAHLLOKOSA-N	408.418	-0.095	30	20	HBED	
C[C@H](C#N)Oc1ccccc1NC(=O)C(=O)NCCS(=O)(=O)N1CCOCC1	780047506	MRQZLOJRYYNICP-CYBMUJFWSA-N	410.452	-0.306	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)OCC(=O)NC1(C#N)CCC1	784231775	IIQXXBLSDNMMTD-LLVKDONJSA-N	408.436	-0.442	30	20	HBED	
C#CCOCCNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1	784540790	QITQOWNTDMKNSK-UHFFFAOYSA-N	422.463	-0.317	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cc(F)ccc2OCCOC)CC1	786845269	NAEDAQIBZWDJCW-UHFFFAOYSA-N	413.471	-0.093	30	20	HBED	
COc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C#N	804564311	SGJSJVWKQIEWRL-NVQRDWNXSA-N	412.406	-0.070	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NC(C)(CO)CO)c1	821571443	OHVKUTPJORVOPS-XSFVSMFZSA-N	412.468	-0.703	30	20	HBED	
CCCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1313493865	KWSSCLLPMOWARY-LSDHHAIUSA-N	400.487	-0.068	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](O)N3CCOCC3)C2)C1)C(F)(F)F	1779097856	YUTURKJNFYUNMB-GDBMZVCRSA-N	407.389	-0.415	30	20	HBED	
O=C1NC(=O)[C@H](CC(=O)N2CCO[C@]3(CCN(C(=O)C/N=C/c4ccco4)C3)C2)N1	1779134834	NCYQJZYPHNULHR-JIEWZTBJSA-N	417.422	-0.874	30	20	HBED	
CN(CC(=O)N1CC[C@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1)C(=O)C(=O)O	1782748280	RAMYFOMYNCUOKA-MVHAPSEQSA-N	420.422	-0.929	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(F)(F)C(F)(F)C(=O)O)[C@H]2C1	1784918233	HMNOXMJIQKOFTQ-GUBZILKMSA-N	424.303	-0.591	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1(O)CCCCC1	1797784232	PUZMAMNRLJGAGY-PDOICOKGSA-N	417.506	-0.035	30	20	HBED	
NC(=O)[C@H](N)CCC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C#CC1(O)CCCCC1	1798468187	SITDVKMZNLAHAL-YYIAUSFCSA-N	404.511	-0.084	30	20	HBED	
C[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1CCN(S(C)(=O)=O)CC1)C2	1800985701	NTYCKAXHNWQAJW-MHEUCROKSA-N	419.569	-0.434	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CSc1nc[nH]n1	1801297742	BARAGRSJUPWSOR-CYLMYCJOSA-N	420.495	-0.655	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cc(C)n(C)n3)C2)C1	1831387945	MZMFJSQFSVVJSZ-UWJYYQICSA-N	418.494	-0.234	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)Cn4cncn4)C3)C2)c1	1838906043	NEVVFDNYFSHVJX-HXUWFJFHSA-N	410.434	-0.080	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@@]3(CN(C(=O)COc4ccc(O)nn4)CCO3)C2)C1	1839667498	UJALBUFBVJTXRJ-HXUWFJFHSA-N	418.450	-0.016	30	20	HBED	
CC(C)(C)OC(=O)N1CCOC[C@@H]1C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)C#CC(=O)O	1847945055	CUOVOYSPAZUOGH-SOUVJXGZSA-N	421.450	-0.088	30	20	HBED	
CN1CCN(S(=O)(=O)c2ccccc2CNC(=O)Cn2cnc(C#N)n2)CC1	426748715	ZNCUPARKUSCMGL-UHFFFAOYSA-N	403.468	-0.598	30	20	HBED	
CS(=O)(=O)c1ccc(N2CCN(C(=O)Cn3cnc(C#N)n3)CC2)c([N+](=O)[O-])c1	494547097	NMKNTNLRPQAEOE-UHFFFAOYSA-N	419.423	-0.190	30	20	HBED	
N#Cc1ncn(CCNS(=O)(=O)c2ccc(N3C[C@@H](C(=O)O)CC3=O)cc2)n1	505834159	RTVOMZLFVIKZTJ-NSHDSACASA-N	404.408	-0.434	30	20	HBED	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)NCC(=O)NCC#N)CC1	511918128	BQLUFKWEKFVJDL-UHFFFAOYSA-N	424.439	-0.441	30	20	HBED	
Cn1c(CCC(=O)NCC#CCO)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	571302648	ROMVNUCQEFURCN-UHFFFAOYSA-N	420.491	-0.361	30	20	HBED	
N#CCN1CCC(NC(=O)C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)CC1	586844572	QTDJHFINIYSVSQ-UHFFFAOYSA-N	412.494	-0.444	30	20	HBED	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)c1	603460191	FTGQMFAIHRODID-UHFFFAOYSA-N	417.466	-0.435	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)[C@@H]3CC(=O)N([C@H]4CCS(=O)(=O)C4)C3)CC2)nc1	604195533	HTWCSMPRNVPGFT-CVEARBPZSA-N	417.491	-0.363	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1	750515238	GLLGDFRMUOSSDU-LLVKDONJSA-N	400.482	-0.735	30	20	HBED	
Cn1cnc(S(=O)(=O)NCC(=O)O[C@@H]2CCN(c3ccc(C#N)cc3)C2=O)c1	756452458	QDSXXWBOOBEMRN-CQSZACIVSA-N	403.420	-0.081	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779019331	ONOBWWFENLJHBO-VSGLPAARSA-N	422.530	-0.004	30	20	HBED	
C#CC(=O)N1CCO[C@]2(CCN(C(=O)[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3O)C2)C1	1781113694	FURQTHRQQKBPHY-STXHMFSFSA-N	407.467	-0.323	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](COC)NC(C)=O)[C@H]2C1	1788773183	NVMSTVIRABVLHN-FUJDEKNSSA-N	411.499	-0.292	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H]3CCc4nc[nH]c4C3)[C@H]2C1	1791530664	ZQHMVUGQTGOZOD-WSMBLCCSSA-N	400.435	-0.418	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CCN4C(=O)C=CC4=O)C[C@@H]32)CCC1	1792139130	QBVGBONNXDOAIO-JYJNAYRXSA-N	414.462	-0.025	30	20	HBED	
N#Cc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CN2C(=O)CNC2=O)C3)cc1	1798921493	CROAMVZYKJEOKJ-JLVBRIDZSA-N	411.418	-0.687	30	20	HBED	
O=C(Cn1nccn1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1799410645	KYNGNIBGBYGSKO-LTXCGHHASA-N	406.443	-0.603	30	20	HBED	
C[C@H](NC=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1n[nH]c2ccc(C#N)cc12	1799884309	CPCMFUJCYXFMLS-DPYKFYPSSA-N	410.434	-0.228	30	20	HBED	
COc1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CNC(N)=O)c(C#N)c1	1802165286	YYUORDUTTKBVQS-CCWDJLKJSA-N	415.450	-0.633	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccccc3=O)C2)C1	1830056425	XOHLNZBHIGIRPT-FQEVSTJZSA-N	402.451	-0.146	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccncc3=O)C2)C1	1831496666	ZXZHHKPSCUBYRB-HKUYNNGSSA-N	424.523	-0.346	30	20	HBED	
N#CCC(=O)NC1CCN(C2CCN(C(=O)CNCP(=O)(O)O)CC2)CC1	1834399296	VUXCAMKCRORQLB-UHFFFAOYSA-N	401.404	-0.804	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)CNC(=O)c4ccco4)C3)C2)CC1	1835342188	MTDUMVDIWLKVHO-HXUWFJFHSA-N	416.434	-0.230	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCOCC3)CCO2)C1	1835393333	SSQVANFJMPRQFA-MJGOQNOKSA-N	415.556	-0.271	30	20	HBED	
Cc1nn[nH]c1C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835675241	ZQIJGTVTUIZCOQ-IBGZPJMESA-N	419.486	-0.535	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CNC(=O)O3)C2)C1	1837393363	POTKJLOEOSMVIV-IQUTYRLHSA-N	411.455	-0.876	30	20	HBED	
C[C@H](S)C(=O)N1CCC(OC2CCN(C(=O)[C@H](O)N3CCOCC3)CC2)CC1	1838405301	QJAGOYHZVVFSNK-LIRRHRJNSA-N	415.556	-0.046	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CCC(=O)N3C)CCO2)C1	1839212618	HXQNATVHWBYCEE-GQIGUUNPSA-N	409.483	-0.345	30	20	HBED	
CCc1cc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)n(C)n1	1840042357	PRFPZJJSLLWGOG-IBGZPJMESA-N	404.423	-0.860	30	20	HBED	
C[C@@H](Cn1ccnc1)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840434401	ZABJPWIDFJAHCZ-KXBFYZLASA-N	404.423	-0.936	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CCN3CCN(C)CC3)C2)C1	1840841644	MYZUSUGBQJXOIA-OAQYLSRUSA-N	406.527	-0.506	30	20	HBED	
N#Cc1cc(CC(=O)N2CCCC23CN(C(=O)CN2CC(=O)NC2=O)C3)ccc1F	1845202149	NSCWOUKVZOKMKR-UHFFFAOYSA-N	413.409	-0.005	30	20	HBED	
CC1CCC(NC(=O)CN2CCN(S(=O)(=O)N3CCO[C@@H](C#N)C3)CC2)CC1	410163870	UGMHYMOUFLMKDI-JCYILVPMSA-N	413.544	-0.232	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1ncn(Cc2ncc(C)c(OC)c2C)n1	434836733	PGECBEDOMRINBX-UHFFFAOYSA-N	401.427	-0.296	30	20	HBED	
CCN(C[C@H](C)C#N)C(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	437401256	WHOFPLPHOASVSF-CYBMUJFWSA-N	421.479	-0.246	30	20	HBED	
N#Cc1ccc(OCCNC(=O)C(=O)Nc2cccc(C(=O)NCC(N)=O)c2)cc1	442276482	VBFYDIRPSRHFMD-UHFFFAOYSA-N	409.402	-0.093	30	20	HBED	
Cn1cc(S(=O)(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)c(=O)n(C)c1=O	486631689	QRUIAJLDFMTIIB-AWEZNQCLSA-N	417.447	-0.965	30	20	HBED	
Cc1onc(CC(=O)N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)c1C#N	499784404	WHAMBSMJXBPVRT-UHFFFAOYSA-N	407.408	-0.378	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)Nc2ccc(F)c(S(=O)(=O)NC)c2)C1=O	501434168	GBFIFWFZGTZGNH-ZDUSSCGKSA-N	412.443	-0.082	30	20	HBED	
C[C@@H]1CN(S(=O)(=O)N2CCN(CCC(=O)N(C)CCC#N)CC2)C[C@@H](C)O1	537808326	JBWVVGOPGYVUPN-HZPDHXFCSA-N	401.533	-0.280	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)C(=O)NC[C@@H]3CC(=O)N(C4CC4)C3)C2=O)cc1	553906753	HRTONJVUBDCSRR-FUHWJXTLSA-N	423.473	-0.098	30	20	HBED	
COC(=O)[C@H]1CNC(=O)CN1S(=O)(=O)c1cccc(Br)c1C#N	572068285	VZNIUNKVYABMJE-SNVBAGLBSA-N	402.226	-0.017	30	20	HBED	
C[C@H](O)CN(C(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O)[C@@H](C)CO	581033327	CTFQTBQNJDTDPY-GRDNDAEWSA-N	402.451	-0.634	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CC[C@H](CO)[C@@H](O)C2)CC1	584315157	LVGQUSVGQIVZMB-SJORKVTESA-N	422.507	-0.934	30	20	HBED	
N#Cc1c(CCCNC(=O)C2=C[C@@H](O)[C@@H](O)[C@H](O)C2)nn(-c2ccc(F)cc2)c1N	590422944	QIVYGWNOUPRAQK-KZNAEPCWSA-N	415.425	-0.073	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2cscc2Cl)c(=O)n1CC(N)=O	610928882	VJYPOTKKCANWNH-UHFFFAOYSA-N	408.892	-0.108	30	20	HBED	
C[C@H](OC(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CCNC1=O	729358219	KXAVSRZDAMDCPS-NSHDSACASA-N	408.436	-0.011	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCO[C@H](C(=O)OC(C)(C)C)C2)c1=O	747464854	CDVCAUFDUHYZAN-AWEZNQCLSA-N	408.455	-0.456	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCCOC(C)C)sc(=Cc2cnn(C)c2)c1=O	758050787	SVSCVEMPTFXQSH-UHFFFAOYSA-N	413.503	-0.289	30	20	HBED	
CCS(=O)(=O)NCCS(=O)(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C#N	758644540	MOQDYJGFAINOAI-NWDGAFQWSA-N	410.518	-0.396	30	20	HBED	
CCOC(=O)CON=C(C(=O)N(C)C1CCN(S(C)(=O)=O)CC1)c1cc[nH]n1	772376109	GPUQFUUJBVRBFY-UHFFFAOYSA-N	415.472	-0.424	30	20	HBED	
CCN(CC)C(=O)CN1CCN(C(=O)C(=O)NCCNc2ncccc2C#N)CC1	787754739	GYROUEKGPMJELE-UHFFFAOYSA-N	415.498	-0.506	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CNS(=O)(=O)c2ccc(C)cc2)CC1	810352577	SKTUOZCKQKHGRH-UHFFFAOYSA-N	406.508	-0.443	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCc2c(nnn2CCOC)C1)c1cc[nH]n1	817832501	LWPMNDFCBCYRCK-UHFFFAOYSA-N	405.415	-0.484	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)NCC(=O)OCC(=O)NCC(=O)N1CCCC1	913173397	BFKPGUQDHWUTMW-UHFFFAOYSA-N	408.436	-0.882	30	20	HBED	
C#CCN1CCC(C(=O)N2C[C@H](O)[C@@H](N(C)C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C2)CC1	958905874	SKLHQYFSXLVUIL-SXWOMNNJSA-N	401.507	-0.215	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)[C@@H](CCC(N)=O)N2C(=O)c3ccccc3C2=O)CC1	1325251756	ANYQCVQNTQONGA-QGZVFWFLSA-N	424.457	-0.095	30	20	HBED	
Cc1cc(C#N)cnc1C(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	1327810466	ITQQRTRFARVRMF-CQSZACIVSA-N	412.493	-0.464	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1CCNS(C)(=O)=O	1692539696	ORDOEKAPSGLUHK-CQSZACIVSA-N	424.531	-0.858	30	20	HBED	
CNS(=O)(=O)CCn1c(-c2ccc(C#N)cc2)nnc1N1CCS(=O)(=O)CC1	1748293098	ZGQLHSCLIDYPEC-UHFFFAOYSA-N	424.508	-0.399	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(CCN(C(=O)c4cc5n(n4)CCCNC5=O)C3)C2)CC1	1778380403	WDXYDRTUEZVMBR-FQEVSTJZSA-N	412.450	-0.236	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)C(=O)Nc3cccnc3)C2)C1	1779197745	IRBMHUBHRGTXRW-FOIQADDNSA-N	400.435	-0.112	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1CC[C@@]2(CN(C(=O)/C=N/O[C@@H]3CCCCO3)CCO2)C1	1781366925	UIIKPEJFCLSQGM-NPKAIYRHSA-N	422.482	-0.034	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C3(C#N)CC3)[C@H]2C1	1786694899	CLZSIWHLWKWRKG-QPSCCSFWSA-N	412.512	-0.402	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(=O)NCC(C)C)[C@H]2C1	1787525622	RKGWIPBGXYGDNU-ORIYOMJCSA-N	420.510	-0.403	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1=NN(c2ccccc2)C(=O)C1	1796482771	YEDPKYSIHHLBMT-VTEUUUEMSA-N	424.413	-0.543	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCc1nc(N)n[nH]1)C2	1797713597	UPNRRZYSLHTNGB-ZWUHOBOKSA-N	406.487	-0.518	30	20	HBED	
Cc1nc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)/C=N/N2CCCCC2)no1	1797740566	SGIUYJMNTJQGAV-VCENASEYSA-N	404.471	-0.018	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](O)C(C)(C)C)C2)C1	1829762277	CCGYZDQJYGGPFU-XQYOYRGRSA-N	423.510	-0.292	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](S)C(C)C)CCO2	1831488270	WHIAYZCEKMKSOC-IYOUNJFTSA-N	416.544	-0.156	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1831491700	DLVWLOACDWZLIR-YJBOKZPZSA-N	410.496	-0.206	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(C(=O)O)ncn1)CCO2	1833502623	PXAILFKHYPISHK-LJQANCHMSA-N	402.407	-0.342	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](O)C(=O)N1CCOC[C@@]2(CN(C(=O)CC#N)CCO2)C1	1834765121	KCLHHEMNNIGZST-KBXCAEBGSA-N	412.443	-0.800	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CC[S@@](=O)CC)CCO2)C1	1837234601	ISDXOEMXSQIREN-ODDXKZSGSA-N	414.524	-0.360	30	20	HBED	
C[C@H](Cn1cncn1)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1837640361	LZZWLLOEDLFIPO-DNVCBOLYSA-N	404.471	-0.080	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CCC(=O)N3C)CCO2)C1	1839212619	HXQNATVHWBYCEE-GUXCAODWSA-N	409.483	-0.345	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCC(=O)N1C)CCO2	1839212620	HXQNATVHWBYCEE-TWOQFEAHSA-N	409.483	-0.345	30	20	HBED	
COc1cnc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c(F)c1	1840041115	RCVARUQTLXSJPL-IBGZPJMESA-N	421.381	-0.613	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CNc4ccccc43)C2)C1	1840041876	MJSBIXQWXOAODJ-IERDGZPVSA-N	413.430	-0.260	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc4nc[nH]c4c3)C2)C1	1840042257	JGUFARQKCWZQRF-FQEVSTJZSA-N	412.402	-0.279	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCC3)CC2)CCO1	409575747	RVMGJKGZNKOHBH-KRWDZBQOSA-N	413.544	-0.230	30	20	HBED	
CNS(=O)(=O)CCNC(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2Cl)n1	443787064	XKGBPBYCYGUCNV-UHFFFAOYSA-N	410.843	0.001	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)N(CCO)CCN3CCOCC3)C2=O)cc1	488274366	HSMLSHFJVIBJHO-IBGZPJMESA-N	415.494	-0.005	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCC1(OCCO)CCOCC1	506577538	GWTGKOACKOENQI-CQSZACIVSA-N	411.480	-0.101	30	20	HBED	
CN1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1=O	524908456	VRKBHHSWYIMJIF-UHFFFAOYSA-N	405.480	-0.835	30	20	HBED	
COC(=O)CN(CCN1CCN(C)CC1)S(=O)(=O)c1ccc(C#N)cc1OC	546760968	IATKUMYROJGAEV-UHFFFAOYSA-N	410.496	-0.022	30	20	HBED	
N#CCCCCNC(=O)C(=O)N1CCN(c2cc(N3CCOCC3)ncn2)CC1	553253113	WKKREANIFKOHMH-UHFFFAOYSA-N	401.471	-0.228	30	20	HBED	
C=CC[C@H](CO)NC(=O)C(=O)Nc1ccc(C(=O)NCCN2CCOCC2)cc1	573883989	STEMDTWJVMRGGZ-QGZVFWFLSA-N	404.467	-0.260	30	20	HBED	
CN(C)CCOCCNC(=O)C(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O	583283535	SMQNURONCOIWNV-QGZVFWFLSA-N	401.467	-0.136	30	20	HBED	
C=CCOC[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)o1)C(=O)OC	619511762	IMKWJUKJMXFNQA-GFCCVEGCSA-N	402.425	-0.226	30	20	HBED	
Cn1c(N)c(C(=O)CN2CCN(c3oc(C4CC4)nc3C#N)CC2)c(=O)n(C)c1=O	642217785	XZQFCHBMIJKBIZ-UHFFFAOYSA-N	413.438	-0.592	30	20	HBED	
CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3cnn(CC)c3)c(=O)n2CC)CC1	732562453	ATBLQSXWEKUQBA-UHFFFAOYSA-N	414.535	-0.187	30	20	HBED	
CCS(=O)(=O)NCCCNC(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21	742600311	ASARCLNRKTTYHB-LBPRGKRZSA-N	416.525	-0.051	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NCCCN(C)c2ccccc2)CC1	761024527	PCFHEQCNZLYADH-UHFFFAOYSA-N	407.540	-0.286	30	20	HBED	
CCOc1cccc(C=c2sc(=C(C#N)C#N)n(CCS(C)(=O)=O)c2=O)n1	763318862	ZQMDDTFXCCUVDL-UHFFFAOYSA-N	404.473	-0.225	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1nnn(-c2ccccc2)c1C	771891060	RUZBSADTTYEMLK-UHFFFAOYSA-N	417.451	-0.324	30	20	HBED	
Cc1nn(C)c(C)c1C(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)C(F)(F)F	771897438	MZIVEBSGIJOEHA-UHFFFAOYSA-N	422.389	-0.321	30	20	HBED	
C=Cn1cc(C=c2sc(=C(C#N)C(=O)NCCCOC)n(CCOC)c2=O)cn1	772278147	LUKBKLXTOBJYGC-UHFFFAOYSA-N	417.491	-0.491	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)Nc1ncn(CC(=O)N2CCCCCC2)n1)[C@@H]1CCCO1	773798191	OVJAKDIYGUTJMC-CABCVRRESA-N	402.455	-0.084	30	20	HBED	
O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)NCCNC(=O)c1cc[nH]n1	780802431	UJWHRIWELBTRHD-UHFFFAOYSA-N	404.452	-0.225	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NCc1cccc(C(=O)NCCN(C)C)c1)[C@H]1CCCO1	803660203	ZIOAIUNBLWRZCA-ZWKOTPCHSA-N	400.479	-0.109	30	20	HBED	
N#C[C@@H]1CN(C(=O)[C@@H](CC(N)=O)NC(=O)Cc2cccc(F)c2)CCN1C1CC1	1471133925	ZXPFGCIVIBVSIO-IAGOWNOFSA-N	401.442	-0.073	30	20	HBED	
N#Cc1ccc(N2CC[C@H](N[C@H]3CS(=O)(=O)C[C@@H]3N3CCOCC3)C2=O)cc1	1473264608	VPFIZLHDNSEOQE-BZSNNMDCSA-N	404.492	-0.249	30	20	HBED	
Cc1nnc(N2CCN(c3ccc(C#N)cn3)CC2)n1C[C@]1(O)CCS(=O)(=O)C1	1693545486	OSOGGACMBLLFLC-GOSISDBHSA-N	417.495	-0.271	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@H](C)n2cnnn2)C1	1782595439	KSCAAOCETMDRPZ-YIOZNXECSA-N	404.471	-0.214	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(CCN(C(=O)Cn3ccncc3=O)C2)C1	1782667190	XHOMZWFHQJBMEB-FQEVSTJZSA-N	418.450	-0.417	30	20	HBED	
CC(=O)NCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC3(O)CCCCC3)[C@H]2C1	1788637328	NPPAPMUNVFHWRV-BZSNNMDCSA-N	405.495	-0.199	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cn3nccn3)[C@H]2C1	1789971588	IQGJUZKDZANEQL-JYJNAYRXSA-N	405.455	-0.233	30	20	HBED	
CC(C)Oc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C(O)O)cc1C#N	1792801798	SENHHVGTTLBAAO-SCAQPMJSSA-N	403.435	-0.141	30	20	HBED	
CN(CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2)C(=O)c1ccccc1	1793229649	CYRQXKSRSYUICQ-CWPLJXCYSA-N	413.430	-0.564	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnn3c1OCCC3)C2	1793346641	XZSBYBKHHDKQCJ-PNBKFKSVSA-N	402.451	-0.093	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@@H]1COc3ccccc3O1)C2	1800773386	AQRZNRSXAPPMTJ-VWEBPMOJSA-N	414.414	-0.106	30	20	HBED	
C#CCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CS(=O)(=O)N1CCCC1)C2	1800992618	ORJUBBAMCGEAQZ-HGKCTWBKSA-N	411.524	-0.195	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2CCN(C(=O)CN3C(=O)CNC3=O)[C@@H]2c2cccnc2)CC1	1806839909	ATYUAMBTIREVSG-WMLDXEAASA-N	410.434	-0.057	30	20	HBED	
CC(C)CNC(=O)C(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812878319	HOAZLYLKURGJAS-CRAIPNDOSA-N	400.435	-0.052	30	20	HBED	
CN1CCN(CCC(=O)N2CCOC[C@]3(C2)CN(C(=O)C(C)(C)C#N)CCO3)CC1	1830055899	HHZKJYIMFDJILC-NRFANRHFSA-N	421.542	-0.370	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3cnn(C)c3)C2)C1	1831401590	CMQVUHXGROHRSE-OXJNMPFZSA-N	404.467	-0.543	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCn3ccnn3)C2)C1	1831438344	OOYLAOLEYZYVQH-APWZRJJASA-N	407.471	-0.284	30	20	HBED	
COC(=O)NCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](S)C(C)C)CCO2	1831497321	BUNOWANUISUSDU-WMLDXEAASA-N	403.501	-0.247	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3C(=O)CNC3=O)CCO2)C1	1832333874	CKONCDRJPOYGQB-IFXJQAMLSA-N	408.455	-0.793	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC1CCN(C2CCN(C(=O)CNC(=N)N)CC2)CC1	1835712858	HXWQGQFTVBXVBS-INIZCTEOSA-N	408.547	-0.386	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)OC)C2)C1	1837402676	KCRWWHZOKBVGQS-IFXJQAMLSA-N	413.471	-0.628	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H]4CCNC(=O)C4)C3)C2)c1	1838741792	BNDGMWOHNYBWHT-QRWLVFNGSA-N	415.450	-0.517	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H]3CCCN(C)C3)CCO2)C1	1839063821	YDTAIOFEHLBSDI-LQWHRVPQSA-N	407.511	-0.177	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cccn3)C2)C1	1839174455	CZIBSEVSLRBGTJ-HXUWFJFHSA-N	420.466	-0.151	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCCS1(=O)=O)CCO2	1839780495	LQBYEVGFKKYKPN-LPHOPBHVSA-N	410.492	-0.567	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CCCS1(=O)=O)CCO2	1839780497	LQBYEVGFKKYKPN-VQIMIIECSA-N	410.492	-0.567	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(N4CCOCC4)cn3)C2)C1	1839806608	AFLVBGUXGXKQQD-NRFANRHFSA-N	414.462	-0.379	30	20	HBED	
Cc1nc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@H](C)S)CCO3)c(=O)[nH]c1C	1840159051	VSBBBMPKGOZSST-UGSOOPFHSA-N	410.496	-0.225	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)n3cnnn3)C2)C1	1840295472	QMTLJGHRFWDVFW-LPHOPBHVSA-N	404.471	-0.116	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1)n1cnnn1	1840480211	KOFVWXLAOGBTFQ-KBXCAEBGSA-N	403.443	-0.616	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC12CN(C(=O)CNC(N)=O)C2	1847073953	OTBSIKYQUKGKGA-ZDUSSCGKSA-N	407.471	-0.225	30	20	HBED	
CNS(=O)(=O)NC1CCN(CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)CC1	439014411	ZXOQZYNOMUWOPJ-INIZCTEOSA-N	400.549	-0.803	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(S(C)(=O)=O)CC1	479910946	GXZGXERZHPCRHV-LBPRGKRZSA-N	400.482	-0.671	30	20	HBED	
N#Cc1ccnc(N2CCN(C(=O)C(=O)Nc3cccc(S(N)(=O)=O)c3)CC2)c1	523056149	BAUYFHJCUJPUKA-UHFFFAOYSA-N	414.447	-0.112	30	20	HBED	
N#C[C@@H](C(=O)Cn1c(O)nc2ccccc2c1=O)C(=O)N1CCS(=O)(=O)CC1	732907909	GCFNASIHYSZMQV-LBPRGKRZSA-N	404.404	-0.932	30	20	HBED	
N#CCn1cc(NC(=O)C(=O)N2CCN(CC(=O)NC3CCCCC3)CC2)cn1	746396566	USCXAWKQQWGGST-UHFFFAOYSA-N	401.471	-0.062	30	20	HBED	
C[C@@H](Oc1ccc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1)C(=O)O	794921595	ASPBVEZYMQSOIL-SNVBAGLBSA-N	410.408	-0.752	30	20	HBED	
C[C@@]1(CCc2ccccc2)NC(=O)N(NS(=O)(=O)N2CCO[C@@H](C#N)C2)C1=O	800130008	BNTDJHLUSNTDLV-YOEHRIQHSA-N	407.452	-0.097	30	20	HBED	
CS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1316347872	ZDVXOFRNIFRMKB-HNNXBMFYSA-N	421.527	-0.265	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1CCCS(C)(=O)=O	1723935568	QOJPRUUTMVDOPY-SMDDNHRTSA-N	422.508	-0.235	30	20	HBED	
C[C@H](C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1)N1C[C@@H]2C[C@H]2C1	1782010531	SOPUQAZORQEHOP-QTIHUPTLSA-N	403.479	-0.072	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCN3CCOCC3)[C@H]2C1	1786744314	IQEKQIJOQHRBNZ-XWSJACJDSA-N	407.511	-0.273	30	20	HBED	
C[C@@H](C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21)n1ccccc1=O	1788750517	KEERPYKBPHIELU-VGWMRTNUSA-N	401.419	-0.523	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1nc(C)cc1C	1794118446	SOICYJWSQYOJJS-OSQPQIOTSA-N	415.494	-0.052	30	20	HBED	
O=C(C[C@H]1NC(=O)NC1=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C#CC1(O)CCCCC1	1798465938	VPHHSCDTNXNAHH-QKPAOTATSA-N	416.478	-0.079	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)N1CCN(C)CC1	1799187119	VHYGWKHUDACVHS-QTMHVTGLSA-N	422.570	-0.215	30	20	HBED	
CN(C)C(=O)NCC(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1802682553	NOXZWQNEMSBPLQ-KDOFPFPSSA-N	401.423	-0.553	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@@H](CNC(=O)C2=NNC(=O)C2)[C@@H]1c1cccnc1	1810211771	IJBGHVOIGSSWHU-SXZZRKSZSA-N	424.461	-0.178	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1CCc2nc(NC(=O)CN(CCO)CCO)sc2C1	1825323594	XLHVWEYYSIWHED-ZIAGYGMSSA-N	424.523	-0.620	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3nc[nH]c3[N+](=O)[O-])C2)C1	1831426051	FHDUXJVVSXRPJL-SCLBCKFNSA-N	423.426	-0.021	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C(=O)c3ccco3)CCO2)C1	1832657747	LOFRLQXJHRSRFM-FOIQADDNSA-N	404.419	-0.043	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cncn1C)CCO2	1834328931	WOIVXGOHOMZTLP-FQEVSTJZSA-N	420.466	-0.001	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3csc(N)n3)CCO2)C1	1835789569	NFJFFSAYENDEGE-SCLBCKFNSA-N	408.480	-0.166	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)COCCO)CCO2)C1	1839194695	KSFYEAKOZQNURB-KXBFYZLASA-N	400.472	-0.975	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cnoc3C3CC3)C2)C1	1840041562	UTFOCMSUSLLOPJ-LJQANCHMSA-N	403.391	-0.290	30	20	HBED	
N#CCc1ccc(OC[C@H](O)CN2C(=O)N[C@@H](CC(=O)N3CCOCC3)C2=O)cc1	25234585	GFWRQDWMEBXPMH-WBVHZDCISA-N	416.434	-0.338	30	20	HBED	
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CCN([C@@H](C)C(=O)NCCCOC)CC1	430411156	YJLRWAFFMDXKKA-BZSNNMDCSA-N	424.542	-0.231	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N(C)[C@H](C)CN1CCOCC1	435244518	FQLJIBCFCOHDOH-OAHLLOKOSA-N	411.466	0.565	30	20	HBED	
COC(=O)[C@H]1[C@H](O)CCCN1C(=O)C(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1	445195708	MMMXQXHTCLALHC-HUUCEWRRSA-N	412.406	-0.339	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)Nc1ccn(CCN(C)C)n1	446803750	MWKBGHFOZISUOH-CQSZACIVSA-N	411.470	-0.218	30	20	HBED	
CC(C)NS(=O)(=O)CCNC(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1	481245809	IXDLYGIQYXAEJB-LBPRGKRZSA-N	402.498	-0.331	30	20	HBED	
C=CCOC[C@H](NS(=O)(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)OC	481606673	JDLBOGCMEIGJRZ-AWEZNQCLSA-N	406.482	-0.041	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@H]1CC[C@H](C(=O)N(C)C)O1	538229941	RZWPECKYKFVIRR-JGGQBBKZSA-N	408.480	-0.023	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCC2(N3CCOCC3)CC(OCC)C2)C1=O	554894170	ZYDSKXRZPGZZTG-BQIYRTECSA-N	422.526	-0.382	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2sccc2Cl)c(=O)n1CC(N)=O	562583025	ACGBQVMFYSZMNU-UHFFFAOYSA-N	408.892	-0.085	30	20	HBED	
C[C@H](C(=O)N1CCCC1)N1CCN(C(=O)C(=O)NC2CCN(CC#N)CC2)CC1	588125502	DCTZABXQNQVDER-MRXNPFEDSA-N	404.515	-0.754	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccc(N3CCO[C@H](C)C3)nc2)C1=O	623210176	HQQSGUAFBNZDLF-CYBMUJFWSA-N	401.423	-0.100	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc3nc(O)nc(O)c3c2)CC1	735922863	LLIBHRQJWLHURN-UHFFFAOYSA-N	419.463	-0.513	30	20	HBED	
C=CCNS(=O)(=O)c1cc(C(=O)NCC2CN(S(C)(=O)=O)C2)ccc1F	777983210	LOOANFZKAOYTSQ-UHFFFAOYSA-N	405.473	-0.089	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)C(=O)Nc1ccc(C)c(S(=O)(=O)NC)c1	783346874	IWVRDKDEMGGUPQ-UHFFFAOYSA-N	403.482	-0.441	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc(C(=O)OC)c(OC)c2)CC1	798438930	WMVKQMXLTVTMJJ-UHFFFAOYSA-N	423.491	-0.072	30	20	HBED	
N#CC[C@]1(O)CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	1622282904	ZRELLRJVTGJKEB-INIZCTEOSA-N	415.493	-0.253	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CCO[C@@]2(CCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1780247498	OQTVIEIPEYBLBR-CHYCHQIZSA-N	419.438	-0.258	30	20	HBED	
CS(=O)(=O)CCC(=O)N1CC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1784745705	PWQQHLONAYBSRU-UIMCMNAESA-N	414.528	-0.277	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](O)N3CCOCC3)[C@H]2C1	1788646076	QWMMYDTUGCPGOX-GMHRPJKWSA-N	415.556	-0.429	30	20	HBED	
NC(=O)CCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/O[C@@H]3CCCCO3)[C@H]2C1	1788660980	SKWQWHMKXSKVDW-UVPRUDIVSA-N	410.471	-0.239	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(=O)n2[nH]nnc2n1	1796571928	UNIHAEQCROKJTL-FVCCEPFGSA-N	416.442	-0.135	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CC[S@@](=O)CC	1797603455	QSEXICDZWBTRQW-ZNWUMQJFSA-N	411.524	-0.407	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)COCCO)c2c1	1799338334	CKXQVHOYLSAZJK-ZSBFGKGUSA-N	413.434	-0.353	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)Cn1ccnc1	1801368071	CMHJHFJPQFKPAC-APWUAGKRSA-N	415.494	-0.033	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1CCN(C(=O)C2=NNC(=O)C2)[C@H]1c1cccnc1	1802483429	RFGMZBGMUCOUOT-SXZZRKSZSA-N	424.461	-0.178	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1CCN(C(=O)COCCO)[C@H]1c1cccnc1	1802486875	BUDIIWWDLKEOEH-ZTWVJJDTSA-N	416.478	-0.045	30	20	HBED	
C[C@@H](Cn1cncn1)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830057600	GWXRNSDVJCWWAG-HNAYVOBHSA-N	404.471	-0.080	30	20	HBED	
COc1nn(C)cc1C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831209864	ULQPZTGYFKKWNI-HXUWFJFHSA-N	402.451	-0.088	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1831456395	JITJKBBDUWYFDN-RDTXWAMCSA-N	413.496	-0.573	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1n[nH]c(C3CC3)c1F)CCO2	1833686564	LVDXACVFFXUHIK-LJQANCHMSA-N	420.397	-0.416	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCS(=O)(=O)c1ccccc1)CCO2	1835146535	VSUDUTXISYXXJZ-FQEVSTJZSA-N	420.487	-0.060	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@H](O)NC(=O)OCC)CCO3)C1	1837202395	TYELUXHYANJYGU-HNAYVOBHSA-N	411.455	-0.527	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)NC(=O)C=C)CCO2)C1	1837693197	LAAOFXUTLHSJQK-RZQQEMMASA-N	409.483	-0.275	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@@]2(CN(C(=O)c3nccnc3C(N)=O)CCO2)C1	1838325017	YMAQQFKCIYUPRG-LJQANCHMSA-N	416.438	-0.805	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3C[C@H](O)CN3)CCO2)C1	1839076942	XBAFFXOXRVWTIC-YRBFXIGRSA-N	401.529	-0.880	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CC[C@H](N)C(N)=O)C2)C1	1840292514	VIUTUEWRSPHOOG-JXFKEZNVSA-N	408.499	-0.771	30	20	HBED	
COC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(CCCN2C(=O)C#CC(=O)O)C1	1846195342	FJYZWVLBBTZRQQ-CYBMUJFWSA-N	409.439	-0.183	30	20	HBED	
CCN(C[C@@H](C)C#N)C(=O)CN1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1	52579421	ACUXVRRUEJICFD-YESZJQIVSA-N	415.560	-0.034	30	20	HBED	
CN(CCC#N)S(=O)(=O)NC[C@@H](NS(=O)(=O)N(C)CCC#N)C1CCCC1	443889627	QTYCLPMCXXVLRG-OAHLLOKOSA-N	420.561	-0.095	30	20	HBED	
N#Cc1ccc(F)c(CNC(=O)C(=O)Nc2ccn(CCN3CCOCC3)n2)c1	446722864	KHWRAURGYAAXAL-UHFFFAOYSA-N	400.414	0.481	30	20	HBED	
N#Cc1cc(NC(=O)C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)ccc1F	480982486	PRRFYPDTVQOQLA-UHFFFAOYSA-N	403.414	-0.361	30	20	HBED	
CN(CC(=O)NCCCn1c(=O)ccn(C)c1=O)S(=O)(=O)c1ccc(C#N)cc1	505075974	QJKQVMUEGBAGIH-UHFFFAOYSA-N	419.463	-0.754	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@@H](S(N)(=O)=O)C1	536360991	TXIGKDFFNKMUNU-SMDDNHRTSA-N	400.482	-0.495	30	20	HBED	
CN1CCC[C@H]1C(=O)N1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	566945773	LWVCSCYXYLIMKV-KRWDZBQOSA-N	419.507	-0.398	30	20	HBED	
COC(=O)[C@H](O)C1CCN(C(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)CC1	579365965	ZFRVHSFZNCKITC-MRXNPFEDSA-N	412.406	-0.150	30	20	HBED	
N#Cc1ccc(OCC(=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1	609836862	YEROPBDDQWQBNU-MRXNPFEDSA-N	420.491	-0.615	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@@H](C(=O)N2CCN(C(C)=O)CC2)C(C)C)C1=O	726042013	BPTQLPDQVPYYMV-OAHLLOKOSA-N	422.438	-0.778	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@H](Cc2cccc(F)c2)n2nnnc2C)CC1	728531337	HLBNMFAFJXUPFJ-SFHVURJKSA-N	413.457	-0.202	30	20	HBED	
CN(C)C(=O)COC1CN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)C1	752740299	NSJKWHRAKPQSDB-UHFFFAOYSA-N	408.480	-0.179	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)N2CCN(Cc3ccccc3)CC2)CC1	761031165	OUQBJEMPOVGTSU-UHFFFAOYSA-N	419.551	-0.584	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2cc(Br)nn2C)c(=O)n1C1CC1	782676010	BBZUDNZMUCMIQQ-UHFFFAOYSA-N	408.281	-0.010	30	20	HBED	
N#Cc1cccnc1N1CCN(C(=O)C(=O)NC[C@@H]2COC3(CCOCC3)O2)CC1	806709074	UQJPBABPZGOZAX-MRXNPFEDSA-N	415.450	-0.360	30	20	HBED	
COc1cc(C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)C#CC(=O)O)C3)nn1C	1780244750	DHAVYHLVTNKCFQ-AUUYWEPGSA-N	404.423	-0.356	30	20	HBED	
CCNC(=S)NCC(=O)N1CC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1782642750	HXTGYGRQJINDFM-LJQANCHMSA-N	424.571	-0.418	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)[C@H]1CC(c3ccccc3)=NN1)CCO2	1783566302	SPHUIGVQTNLKFQ-DYESRHJHSA-N	410.430	-0.330	30	20	HBED	
COc1cnc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)c(F)c1	1791074314	PKGVOIGEUDLNEH-WHOFXGATSA-N	405.382	-0.089	30	20	HBED	
CN1CCN(CC(=O)Nc2cc([C@H]3CCCCN3C(=O)C#CC(=O)O)[nH]n2)CC1	1818915075	HAMCZOAMBBKXTL-OAHLLOKOSA-N	402.455	-0.263	30	20	HBED	
CCNC(=S)NCC(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831221698	ZEVUCVQEDUZFGV-LJQANCHMSA-N	408.524	-0.660	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ncn(C)n3)C2)C1	1831406402	MDBQUCDHEIMGHD-IBGZPJMESA-N	407.471	-0.132	30	20	HBED	
COc1cccc(CC(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1	1835035085	KBDPLQKLLHYQKU-NRFANRHFSA-N	416.430	-0.218	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3nnc(C)o3)CCO2)C1	1836021723	ISCXORWONXFVKS-LIRRHRJNSA-N	408.455	-0.032	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)S)C2)C1	1837384969	MTUVMNXLEJFOFH-XNJGSVPQSA-N	402.517	-0.531	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NCc2ccc(OC)c(OC)c2)c1=O	7394508	BDHKQVSVRCKFLP-UHFFFAOYSA-N	416.434	-0.123	30	20	HBED	
C=C(C)[C@H]1OCC[C@H]1CNC(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	437989542	UCYCYORLDLGFLE-DLBZAZTESA-N	415.560	-0.213	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@H](C)S(N)(=O)=O)cc1	442365614	PFHKYIVOMKZOEV-NSHDSACASA-N	418.497	-0.775	30	20	HBED	
N#Cc1cc(Cl)ccc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	444027262	CQHPRTSDVWYBQB-ZIAGYGMSSA-N	419.912	-0.012	30	20	HBED	
N#Cc1ccc(F)c(CS(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c1	444036525	DFJBWXKPQKTDCH-CVEARBPZSA-N	417.484	-0.385	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@@H]1CCC[C@]12NC(=O)NC2=O	482502430	KZVRSZNSMSJTJB-FNFWKMNBSA-N	419.463	-0.280	30	20	HBED	
N#Cc1ccc(CN2CCCN(C(=O)C(=O)NCc3cc(C(N)=O)no3)CC2)cc1	483220322	BCHBWEOLZSFVEC-UHFFFAOYSA-N	410.434	-0.004	30	20	HBED	
N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CCN(S(N)(=O)=O)CC2)CC1	537159437	UBZFLADGMNGYBU-KRWDZBQOSA-N	424.502	-0.644	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1cc(C(=O)OCC)cc(S(C)(=O)=O)c1	537489612	OECHGDJGFYCXAT-UHFFFAOYSA-N	411.436	-0.376	30	20	HBED	
CS(=O)(=O)N[C@@H]1CCCN(C(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)C1	589393535	FJXDCMDKUWNMEO-GFCCVEGCSA-N	417.451	-0.382	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NCCCOC)sc(=Cc2cnn(C)c2)c1=O	725764368	REGLBQLPGRTSMU-UHFFFAOYSA-N	419.507	-0.664	30	20	HBED	
CN1C[C@H](NC(=O)C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)CC1=O	749688941	UZYRFOHKDQSVGN-IKGJXOFFSA-N	421.479	-0.215	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@H]2CCN(c3cc(OC)cc(OC)c3)C2=O)CC1	761032460	IHZLWTNYWDIBDV-SFHVURJKSA-N	422.507	-0.106	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2cccc(Br)c2O)c(=O)n(C)c1=O	771891352	NDQPUZHBHAXZPD-UHFFFAOYSA-N	417.241	-0.136	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NCc2ccc(N3CCC[C@@H](C(N)=O)C3)cc2)CCO1	800014337	XUOCISJYNLKHAV-WBVHZDCISA-N	407.496	-0.053	30	20	HBED	
C[C@H](CC(=O)NCCS(=O)(=O)N(C)C)/N=C1/NS(=O)(=O)c2ccccc21	812391851	QLILCPBZCQINLS-LLVKDONJSA-N	402.498	-0.489	30	20	HBED	
C[C@@H]1C(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC[C@H](C(=O)O)C1(C)C	814883539	QVMQQQFLXHUBHE-NXEZZACHSA-N	400.457	-0.125	30	20	HBED	
CCS(=O)(=O)N1CCC(NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	875839429	PMRFVEOBPSETKB-UHFFFAOYSA-N	414.509	-0.345	30	20	HBED	
CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21	1300576261	LLFWMXINNKIMRI-WCFLWFBJSA-N	415.493	-0.568	30	20	HBED	
CO[C@H](C)c1noc(CN2CCCN(S(=O)(=O)N3CCO[C@H](C#N)C3)CC2)n1	1321196722	WBMQHPWRKZIEIC-ZIAGYGMSSA-N	414.488	-0.246	30	20	HBED	
N#CC1CCN(c2nnc(CN3CCCC3=O)n2C[C@]2(O)CCS(=O)(=O)C2)CC1	1505321402	PRTWJOHOEPOSMW-GOSISDBHSA-N	422.511	-0.310	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)c3cc(OC)n(C)n3)C2)C1	1780431146	YLNHVERESYFFAR-KKHYBRAUSA-N	417.466	-0.269	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=C\C(=O)NCC=C)C[C@@H]21	1784475169	WCXBQCKXUYKSBG-PAXAMTNXSA-N	403.479	-0.137	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@@]2(CN(C(=O)CNC(=N)N)CCO2)C1	1785378405	ASUYTRCJJAGKJE-IBGZPJMESA-N	400.439	-0.750	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCOCC3)[C@H]2C1	1786725342	VFSVPOHZSRALMR-XLAORIBOSA-N	409.527	-0.129	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1C(=O)C=CC1=O)C2	1799390021	DSYPKQKNDYRKJZ-ZTENYAIWSA-N	420.466	-0.308	30	20	HBED	
CN(CC(=O)N1CC[C@H](CNC(=O)C2(C#N)CC2)[C@@H]1c1cccnc1)C(=O)C(=O)O	1806859680	VXVCLEUUGMXYIQ-ZBFHGGJFSA-N	413.434	-0.066	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCN3CCOCC3)C2)C1	1831391548	QNVKCPQEJYIWJA-WIYYLYMNSA-N	423.510	-0.797	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cccnc3C(N)=O)CCO2)C1	1833305362	QXZNTPRQHDEAIP-HXUWFJFHSA-N	415.450	-0.200	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)c4cccc(=O)n4O)CCO3)C2)CC1	1833471828	QMFOAEASSIYFPO-IBGZPJMESA-N	402.407	-0.541	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)Cn1cccn1)CCO2	1836161074	GCRXJBZYBJOXPO-FBQMEGEOSA-N	417.466	-0.802	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cccn3ccnc13)CCO2	1837001153	CULYJXMUUNAFJZ-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@H](O)NC(=O)OCC)CCO3)C1	1837202396	TYELUXHYANJYGU-KXBFYZLASA-N	411.455	-0.527	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc(Cl)cn1)CCO2	1837899566	KOUVUJGJOPOSJM-GOSISDBHSA-N	407.810	-0.107	30	20	HBED	
CN(C)C(=O)NCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1838732862	CSPYNSIZDTZFLF-IBGZPJMESA-N	418.454	-0.772	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1839163977	LJEJOTZRXVDPRO-OYPNYCBZSA-N	409.487	-0.951	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCOC3)C2)C1	1839176100	WBVHFYUSLURZHE-OXQOHEQNSA-N	410.467	-0.011	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](N)Cc3cscn3)C2)C1	1840160871	VSERJWGPHADNTF-IFIJOSMWSA-N	414.553	-0.212	30	20	HBED	
COC(=O)NCC(=O)N1CCO[C@]2(COCCN(C(=O)C#Cc3ccccc3)C2)C1	1840319916	QPSFJAIMSKCWQO-NRFANRHFSA-N	415.446	-0.150	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)CNC(=O)c2cccnc2)C1	1841968324	AVFNNZVMIVPEKE-SREVYHEPSA-N	411.462	-0.127	30	20	HBED	
COc1ccc(CC(=O)N2CCCC23CN(C(=O)CC[C@@H](N)C(N)=O)C3)c(C#N)c1	1845138509	KLTXICJTXCYVQN-QGZVFWFLSA-N	413.478	-0.094	30	20	HBED	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1	31805302	HAPNSTGLQPMRGB-UHFFFAOYSA-N	418.431	-0.487	30	20	HBED	
CC(C)NC(=O)CN1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	497328558	AEEMAUFNBSXNQJ-UHFFFAOYSA-N	407.496	-0.495	30	20	HBED	
CN(C)S(=O)(=O)NCCNC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	513111501	GOIVEAWBUQPNMZ-UHFFFAOYSA-N	403.486	-0.996	30	20	HBED	
COC(=O)CN(CC#N)C(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	523129107	KKEFTUYRAITMQO-UHFFFAOYSA-N	411.436	-0.145	30	20	HBED	
CN(C(=O)Cn1cnc(C#N)n1)[C@H]1CCCC[C@@H]1N(C)C(=O)Cn1cnc(C#N)n1	540481984	URUQTAABIJOQQQ-KBPBESRZSA-N	410.442	-0.459	30	20	HBED	
N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)nn1	611239170	NFHHZSNHENVRJF-UHFFFAOYSA-N	408.465	-0.493	30	20	HBED	
N#Cc1ccc(NCCNC(=O)C(=O)NC2CCN([C@H]3CCC[C@@H]3O)CC2)nc1	808338440	IESUPSHQOYFTQH-IRXDYDNUSA-N	400.483	-0.025	30	20	HBED	
C=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(C(C)=O)CC2)cc1	834846487	XLXOTBNVIGAGRB-UHFFFAOYSA-N	409.464	-0.002	30	20	HBED	
C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)C(=O)N(C)CCC#N	912686464	VCTQFSCRRZNOLX-CYBMUJFWSA-N	422.463	-0.276	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)N3CC[C@@H](CS(N)(=O)=O)C3)C2=O)cc1	1312628172	ZGSXVLUMGVNLTA-HZPDHXFCSA-N	405.480	-0.021	30	20	HBED	
COCCn1nccc1C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782010597	ZZLABSLEVMUFBC-OXQOHEQNSA-N	418.450	-0.255	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CC#N)C2	1782467997	YDSFYNFYPVLKQY-MBOZVWFJSA-N	416.482	-0.116	30	20	HBED	
CN(CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1cccc(C#N)c1)CCO2)C(=O)C(=O)O	1782749571	ILIBVVWOMPKMPC-HXUWFJFHSA-N	414.418	-0.455	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(-n4ccnc4)ccn3)[C@H]2C1	1789376099	NPZAOZNHVBJHBM-ZVZYQTTQSA-N	423.429	-0.051	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3Cc4ccccc4CN3)C[C@@H]21	1791075761	WLGHXWTUUKKZJC-VJANTYMQSA-N	411.458	-0.231	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1cc([N+](=O)[O-])ccc1F	1793811783	OZLZJZUENGVDQI-DBWKPXFBSA-N	419.365	-0.046	30	20	HBED	
CC[C@@H](NC(N)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2	1796320821	NLDAWXZMDOQTSC-KYHPRHEASA-N	420.510	-0.279	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)CCN2C(=O)C=CC2=O)[C@@H]1c1cccnc1	1803917930	TWXMGAJCCHYHAP-VFNWGFHPSA-N	424.413	-0.510	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCCC2(CCN(C(=O)CN(CCO)CCO)CC2)C1	1806008435	WFJJHLZUSLMVLE-SFHVURJKSA-N	409.527	-0.458	30	20	HBED	
O=C(O)C#CC(=O)N1CCC2(CCCN(C(=O)c3cc(=O)n4[nH]cnc4n3)C2)CC1	1809966851	DKTXCNCXTAOGOY-UHFFFAOYSA-N	412.406	-0.650	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@H]1c1cc(NC(=O)[C@@H](O)N2CCOCC2)n[nH]1	1819448893	GGXDFTZYTKMNCT-SCLBCKFNSA-N	405.411	-0.860	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CCC(=O)NC1)CCO2	1829945328	CBOSNJGVWILDSQ-LAUBAEHRSA-N	423.510	-0.048	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)CN4CCOC4=O)CCO3)C2)CCC1	1831024026	WVVXPNQAORJVOG-LJQANCHMSA-N	406.439	-0.411	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3nnc(C)o3)C2)C1	1831424913	NUKBHVYAGFMFRD-LIRRHRJNSA-N	408.455	-0.032	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCNC(=O)C3)C2)C1	1831434569	ZQHRSBGQFXYBBD-GUXCAODWSA-N	409.483	-0.440	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CNC(=O)O3)C2)C1	1831482485	HIYQPLFSEVHZEY-DCGLDWPTSA-N	401.485	-0.494	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCCN1C)CCO2	1832055964	DUHIMIUYRUVMLW-SXQBJFQMSA-N	420.510	-0.605	30	20	HBED	
CN1CCC[C@H]1C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1832060238	FAEGCXOFHNPEIP-LAUBAEHRSA-N	421.542	-0.181	30	20	HBED	
Cn1nc(C(=O)N2CCC(OC3CCN(C(=O)C#CC(=O)O)CC3)CC2)cc1O	1837271219	LSVGIUGSRRUBDD-UHFFFAOYSA-N	404.423	-0.174	30	20	HBED	
COc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC4CC4)C3)C2)nn1	1838346757	YKGFJRBSZQDBPQ-FQEVSTJZSA-N	400.435	-0.031	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3nc(OC)ccc3[N+](=O)[O-])C2)C1	1839807649	AVOIJAHPTZABBM-SFHVURJKSA-N	404.379	-0.298	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CSc3nc[nH]n3)C2)C1	1840166065	SZRXVOPBEFFLFQ-NHYWBVRUSA-N	401.514	-0.329	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC12CN(C(=O)Cn1cnnn1)C2	1847069432	NFOZHQGPLFILFV-CQSZACIVSA-N	417.470	-0.207	30	20	HBED	
N#Cc1cccc(-n2ccc(C(=O)N3CCN([C@H]4CS(=O)(=O)C[C@@H]4O)CC3)n2)c1	409613018	UKUXGBBVCCVUGF-ROUUACIJSA-N	415.475	-0.340	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@H]1CCCN(S(C)(=O)=O)C1	481144386	OYYDMFVZAZEWEL-JSGCOSHPSA-N	414.509	-0.235	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N(CCCOC)[C@H]2CCS(=O)(=O)C2)C1=O	481827918	BAJDNHJPXZWPCE-LBPRGKRZSA-N	401.441	-0.985	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1=O	489207793	REZGNPIMSDQWFB-OAHLLOKOSA-N	409.402	-0.248	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccccc2CC(=O)OC)CC1	491097893	BIZLYTZPQPDTSJ-UHFFFAOYSA-N	402.451	-0.213	30	20	HBED	
CCn1cc(-n2c(=C(C#N)C(=O)NCCOC)sc(=Cc3ccco3)c2=O)cn1	522387183	AQZGPSWSZYHAAO-UHFFFAOYSA-N	413.459	-0.026	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CC(=O)N(CCOC)C2)cc1	555287368	CHFPGKGKSWJDDD-UHFFFAOYSA-N	424.479	-0.294	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)N2CCN(c3ccc(C(N)=O)cn3)CC2)CC1	578922196	JFZZSXKCAZVWAR-UHFFFAOYSA-N	400.483	-0.404	30	20	HBED	
CS(=O)(=O)N[C@H]1CCCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1	589305589	KQGKMKMSPSRLSD-ZDUSSCGKSA-N	400.482	-0.623	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H]2CCN(Cc3ccc(OC)cc3)C2=O)C1=O	604365648	GKZPDJJAUPNCBX-OAHLLOKOSA-N	414.418	-0.111	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(c3nc(N)ns3)CC2)cc1	753981658	OONOXJSZHNTNHU-UHFFFAOYSA-N	406.493	-0.006	30	20	HBED	
N#CCOc1cccc(NC(=O)C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)c1	755314942	FDYMYVZNBNXNNA-UHFFFAOYSA-N	415.450	-0.470	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cnc(C)s2)c1=O	758067468	GPEJMMDOLKBIJJ-UHFFFAOYSA-N	400.485	-0.330	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCCC[C@H]1CNS(C)(=O)=O)c1cc[nH]n1	770822622	CHPVJWKGNLMBNW-LBPRGKRZSA-N	415.472	-0.376	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)CCS(=O)(=O)N(C)C)CC2)o1	772274042	AVLZAGKIHQIDED-UHFFFAOYSA-N	413.456	-0.672	30	20	HBED	
C#C[C@H](NC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CCCO1	773799358	RCHINHLJAFTBPT-IRXDYDNUSA-N	421.475	-0.057	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)N(C)[C@@H]2CCNC2=O)c1	785289484	HTGHOZYYAJVMHW-YRHWPSCSSA-N	421.479	-0.215	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ncc(C)c(OC)c2C)CC1	803671381	YPPYVEBYCWQDJT-UHFFFAOYSA-N	403.483	-0.230	30	20	HBED	
Cn1cc(S(N)(=O)=O)cc1C(=O)C(=O)OCC(=O)NCc1cccc(C#N)c1	803860317	IXOKQIGZKIHSLC-UHFFFAOYSA-N	404.404	-0.414	30	20	HBED	
COC(=O)N1CCC[C@@H](NC(=O)C(=O)N2CCN(c3cccc(C#N)n3)CC2)C1	804012662	VPVBMVGCYQUDBC-OAHLLOKOSA-N	400.439	-0.051	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CCc3ccccc3OC2)CC1	807697400	CYYYDJFJQUDVFQ-KRWDZBQOSA-N	400.479	-0.057	30	20	HBED	
COCCNC(=O)[C@H](C#N)C(=O)CN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O	916889770	BRXWPUDZFSKYOP-KUHUBIRLSA-N	402.407	-0.066	30	20	HBED	
COC(=O)CNC(=O)[C@H]1CCCN1C(=O)C/N=C1/NS(=O)(=O)c2ccccc21	1585467122	IKDOUWWNNRKFFB-GFCCVEGCSA-N	408.436	-0.995	30	20	HBED	
Cn1cc(-c2nnc(N3CCN(C4CC4)[C@H](C#N)C3)n2CCS(C)(=O)=O)cn1	1618396958	KBBOOPAINXIYPA-OAHLLOKOSA-N	404.500	-0.100	30	20	HBED	
N#C[C@@]1(F)CCN(c2nnc(CN3CCCC3=O)n2CCNC(=O)c2cc[nH]n2)C1	1771530718	SDXRWBPBZWHUSQ-SFHVURJKSA-N	415.433	-0.004	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)N1CC[C@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1779069871	YWRFGJWFFRQZOT-BEFAXECRSA-N	409.439	-0.139	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CCO[C@@]2(CCN(C(=O)Cn3nccn3)C2)C1	1781421288	FMNKPIQVCWPMOQ-HXUWFJFHSA-N	401.467	-0.193	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)/C=C\C(=O)NC1CC1)C2	1782010200	HFTZJIQJEHTVKI-STYPEDMBSA-N	403.435	-0.577	30	20	HBED	
CC[C@@H](NC(N)=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(C)(C)NCCC#N)[C@H]2C1	1786857874	HMNWRTYMORGTQM-JONQDZQNSA-N	422.530	-0.305	30	20	HBED	
O=C(/C=N/N1CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CNC(=O)O3)C[C@@H]21	1788602272	WFLRUVFAZGASEO-JTQASBFJSA-N	407.471	-0.454	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)N3CCN(C)CC3)[C@H]2C1	1789795583	XOMGHUCMVYQARF-HVTWWXFQSA-N	420.554	-0.360	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1n[nH]c(C)c1F)C2	1792484731	ZMGCDEDGKXATCW-LXBXGBMDSA-N	405.430	-0.081	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)n1ccnc1)C2	1792484800	SHDXARNLUWCLOZ-RDEJHRBNSA-N	401.467	-0.108	30	20	HBED	
C=CCSCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)NS(=O)(=O)CC)C2	1793818305	DARRSFZWXBWICR-AYDFFVQHSA-N	419.569	-0.177	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNC(=O)c1cccnc1	1793956276	LXBYBHPLLHVQKI-RMRDIRSESA-N	414.462	-0.561	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@H]4CCCS4(=O)=O)C3)C2)C1	1829671694	FILFMQBXHKKLPT-APWZRJJASA-N	412.508	-0.014	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCNC(=O)C3)C2)C1	1831499950	YXBUVJWVFIEBBG-QOKNQOGYSA-N	413.540	-0.077	30	20	HBED	
N#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)Cn1cc([N+](=O)[O-])cn1)CCO2	1832796152	NKQKOMDTDNYBCW-KRWDZBQOSA-N	406.399	-0.449	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835339312	MCZMWGJRXSVVIU-HZQHCPKGSA-N	402.451	-0.395	30	20	HBED	
Cn1nccc1C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835673032	RWFRWACMPFQKFP-HXUWFJFHSA-N	418.498	-0.228	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc4n(n3)CCC4)CCO2)C1	1837088799	PPBLULKLLBXOCY-IERDGZPVSA-N	416.478	-0.062	30	20	HBED	
Cc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c(O)n1	1838674501	KKZFKMLTJPLSKO-LJQANCHMSA-N	403.391	-0.746	30	20	HBED	
CN1CCN(C2(C(=O)N3CCO[C@@]4(COCCN(C(=O)CCC#N)C4)C3)CC2)CC1	1839107689	KQTSXLXRAFTILL-HXUWFJFHSA-N	419.526	-0.473	30	20	HBED	
COC(OC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)ON=C(C)C)CCO2	1839222594	SKZPUKBYSYMBAA-KBXCAEBGSA-N	401.460	-0.137	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccncc3=O)CCO2)C1	1839665238	RYCUEPSMCLMDND-UZLBHIALSA-N	404.467	-0.088	30	20	HBED	
CC(=O)NCC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1839859614	VOYIQHCZYGIUGI-NRFANRHFSA-N	421.494	-0.723	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NCCc2ccc(OCC(=O)NC3CC3)cc2)CCO1	409585345	OHACBANQDZJVSF-QGZVFWFLSA-N	408.480	-0.055	30	20	HBED	
C[C@H](CNC(=O)C(=O)N1CCN(c2ccc(C#N)cc2Cl)CC1)S(N)(=O)=O	447432177	RXBGZJITKBCDME-LLVKDONJSA-N	413.887	-0.347	30	20	HBED	
N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	471792507	ZITDLQHZFPCZQU-GFCCVEGCSA-N	414.465	-0.040	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CC[C@@H](NC(N)=O)C2)cc1	476616403	ZZWAFEULZIZJJK-CYBMUJFWSA-N	409.468	-0.299	30	20	HBED	
C=CCc1ccccc1OC[C@H](O)CN1CCN([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1	498988318	ASYIQMUWXWJJGF-QRVBRYPASA-N	410.536	-0.070	30	20	HBED	
N#Cc1ccnc(N2CCN(C(=O)[C@@H]3CC(=O)N([C@H]4CCS(=O)(=O)C4)C3)CC2)c1	506502202	JQWAVYXYSVOAPN-CVEARBPZSA-N	417.491	-0.363	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)n(CCC#N)n1	532597638	GTDHZEASTMJDHO-UHFFFAOYSA-N	415.454	-0.663	30	20	HBED	
C[C@H](O)C[C@@H]1COCCN1C(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	550222946	NCSQUYFWVBEENF-QGTPRVQTSA-N	414.462	-0.226	30	20	HBED	
CN(CCC#N)C(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	553564920	WWANFTXHBUASKG-ZDUSSCGKSA-N	410.452	-0.258	30	20	HBED	
CC(C)[C@@H](NC(=O)CNS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCOCC1	569415083	YAFMYWJHLXKJAS-QGZVFWFLSA-N	408.480	-0.164	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)N[C@@H]1CCCC[C@@H]1N1CCOCC1	570433679	YBWGFYSZTFRZAA-SJORKVTESA-N	417.514	0.014	30	20	HBED	
CN(C)C(=O)Cn1ccc(NC(=O)C(=O)N(C)CCOCc2ccc(C#N)cc2)n1	580627289	ANBQGJLQUIXNSB-UHFFFAOYSA-N	412.450	0.457	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)C1=O	684940269	MRZIIEZSOAXNSM-OAHLLOKOSA-N	410.496	-0.095	30	20	HBED	
CC[C@@H](N=c1nn[nH]n1-c1ccccc1)C(=O)NCCN/C(O)=C1/N=CC=CC1=O	732156755	REFJMCPXTZIEGH-OHTQGHCMSA-N	410.438	-0.083	30	20	HBED	
C=CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)o1	914818566	YVLCMSZSMDJGLH-LLVKDONJSA-N	415.424	-0.142	30	20	HBED	
CNC(=O)CN(C)C(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1	918428626	XETDXLMASGIQNL-XSFVSMFZSA-N	409.468	-0.358	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	1317756134	JPJOKZXCMFYOCL-CYBMUJFWSA-N	414.461	-0.942	30	20	HBED	
CN(C)S(=O)(=O)C[C@@H](NC(=O)CCN/C(O)=C1/N=CC=CC1=O)C(F)(F)F	1345770333	VQWFQEQOHDJPBO-JBEXSADBSA-N	412.390	-0.159	30	20	HBED	
NC(=O)[C@@H](N)CCC(=O)N1CCO[C@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1779064762	NJEJRTVZJHPSLA-KKSFZXQISA-N	420.510	-0.892	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@]2(CN(C(=O)Cn3ccncc3=O)CCO2)C1	1781397937	GZBCSWPYASPQTB-KXBFYZLASA-N	405.455	-0.126	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CCC(=O)N3)C[C@@H]21	1783530164	JAWYOOVRLOECSE-QIEWPSKMSA-N	404.467	-0.897	30	20	HBED	
N#Cc1cc(CC(=O)N2CCO[C@]3(CCN(C(=O)CNC(N)=O)C3)C2)ccc1F	1785630357	CAZUBVYEUGZAHY-IBGZPJMESA-N	403.414	-0.262	30	20	HBED	
CN(C)C(=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C[C@@H]21	1786741259	CLJNMDSVJMWFTO-YJMPHDGLSA-N	410.471	-0.417	30	20	HBED	
CC(=O)N1CCN(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)[C@@H](C)S)C[C@@H]32)CC1	1788247729	NKXIHTJQNHTIGM-IWCQGFGOSA-N	412.556	-0.552	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3cnnn3)C[C@@H]21	1788657753	GVYGKLDMNFJXKA-UQIYGKHHSA-N	421.458	-0.818	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CC[C@@H](N)C(N)=O)C[C@@H]21	1789890263	JFHKZKAYKDEKGK-JONQDZQNSA-N	424.498	-0.932	30	20	HBED	
C=CCSCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc3n(n1)CCNC3=O)C2	1793819178	IGZMPNDINJITBM-FVCICTRLSA-N	419.507	-0.251	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CC[C@H](N)C(N)=O)C3)c1	1799745452	MHBUOAWPRNNFHM-VLWCASSMSA-N	417.441	-0.507	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3nc[nH]c3[N+](=O)[O-])C2)C1	1830056493	BISIVPODCCNPAB-KRWDZBQOSA-N	406.399	-0.062	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(=O)C1CC1)CCO2	1830603191	WJYPGAOSSSPKSJ-HXUWFJFHSA-N	408.451	-0.069	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3ccn(C)n3)C2)C1	1831393748	OTZYTCUKGLHBIF-OXJNMPFZSA-N	404.467	-0.543	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3ccn(C)n3)C2)C1	1831393750	OTZYTCUKGLHBIF-UZLBHIALSA-N	404.467	-0.543	30	20	HBED	
COc1ncc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cc1F	1833487079	APTZWTPOSOQUDI-LJQANCHMSA-N	421.381	-0.613	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)[C@@H]3CCC(=O)N3)CC2)CC1	1834525578	BMUPKQVSPJJYFK-YJBOKZPZSA-N	404.511	-0.125	30	20	HBED	
N#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)c3ccco3)C2)C1	1835353906	GAYSTODQTOKVIL-IBGZPJMESA-N	404.423	-0.230	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCNC(C)=O)C2)C1	1837403209	IUNIRYRPTMTQKT-UZLBHIALSA-N	411.499	-0.458	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@H](O)N2CCOCC2)CCO3)C1	1837512834	VQLVOTFOKKZEJU-AZUAARDMSA-N	409.483	-0.940	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3CC(O)C3)C2)C1	1839173171	CPHDAIKBQSCZBE-PMTKGXAQSA-N	410.467	-0.277	30	20	HBED	
COCCn1ccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@H](C)S)CCO3)n1	1840160302	DKOPILDMUAVRHQ-KBXCAEBGSA-N	412.512	-0.082	30	20	HBED	
CN1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)C(C)(C)NCCC#N)C3)C2)C1	1840569653	ODNLQTCOZFCFHU-HXUWFJFHSA-N	407.515	-0.714	30	20	HBED	
C[C@@H](CN)C(=O)N1CCOC[C@@]2(CN(C(=O)COc3ccccc3C#N)CCO2)C1	1840819071	MYWZUIWUMOKNRR-HRAATJIYSA-N	416.478	-0.012	30	20	HBED	
Cc1nc(S(=O)(=O)NCC(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)cn1C	465117619	BTQMADNFCKGZQW-GFCCVEGCSA-N	418.483	-0.594	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)Nc3cnn(-c4ncccn4)c3)CC2)c1C#N	472897689	MWIHDBXIZDQWLG-UHFFFAOYSA-N	420.437	-0.137	30	20	HBED	
COCCC(=O)N1CCN(CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)CC1	475675696	HMIOZXYWXVXVLG-UHFFFAOYSA-N	404.471	-0.316	30	20	HBED	
CNC(=O)[C@H]1CN(C(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)CCO1	542060746	HAZWERWOPWHTCB-CQSZACIVSA-N	400.370	-0.205	30	20	HBED	
N#Cc1cccnc1N1CCN(C(=O)C(=O)N[C@@H]2CCN(CC(F)(F)F)C2=O)CC1	554399699	IWWMHNLHQOZXFQ-CYBMUJFWSA-N	424.383	-0.119	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NCc2ccc(N3CCN(C)CC3)nc2)C1=O	559561964	MWMFHNGDRIMSRW-KRWDZBQOSA-N	414.510	-0.305	30	20	HBED	
C[C@@H](C#N)CN(C)S(=O)(=O)NCC1(NS(=O)(=O)N(C)C[C@@H](C)C#N)CCC1	560018788	RGMSLTIYOHDGQF-KBPBESRZSA-N	420.561	-0.239	30	20	HBED	
COCCN1CC[C@H](NC(=O)C(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)C1	582538396	ZUZQNUVPELRIHL-HNNXBMFYSA-N	403.487	-0.914	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)N2CCC(N3CCC[C@H]3C(N)=O)CC2)c1	589359476	ZTDQTODREAUVCL-KRWDZBQOSA-N	419.507	-0.223	30	20	HBED	
C[C@@H](CC(=O)NS(=O)(=O)N1CCOCC1)/N=C1/NS(=O)(=O)c2ccccc21	750728765	FIDCKFHTSFLLMO-NSHDSACASA-N	416.481	-0.803	30	20	HBED	
N#CCOc1cc(F)ccc1NC(=O)C(=O)N1CCN(C(=O)C(=O)NC2CC2)CC1	761027217	ODHSSDSAPWVHCI-UHFFFAOYSA-N	417.397	-0.384	30	20	HBED	
CC(=O)N1CCN(C(=O)COC(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	769745276	BDGOFCRTPLYRRK-UHFFFAOYSA-N	408.436	-0.930	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(Cc2noc(CNC(=O)OC(C)(C)C)n2)CC1	800367585	YOFMLLAQNZRDTA-UHFFFAOYSA-N	414.488	-0.321	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)N1CCN(CC(=O)Nc2cc(C)on2)CC1)[C@@H]1CCCO1	809304311	HQHGELXMOFVLIA-CABCVRRESA-N	403.439	-0.637	30	20	HBED	
CCOC(=O)C(NC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21)C(=O)OCC	810735117	PWWSIGMKZGCWDG-UHFFFAOYSA-N	411.436	-0.274	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)[C@H](O)NC(=O)OCC)CCO2)C1	1778971511	KQVZKSDPKHDIQJ-NJSLBKSFSA-N	413.471	-0.546	30	20	HBED	
Cn1cnc(C(=O)N2CCO[C@]3(CCN(C(=O)C#CC4(O)CCCCC4)C3)C2)n1	1779062736	NORLRBAUYUTPTQ-FQEVSTJZSA-N	401.467	-0.043	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)NC(=O)C=C)C[C@@H]21	1783531200	INQVGWRGTFXWGW-GVVOSDJISA-N	418.494	-0.485	30	20	HBED	
Cc1cc(NC(=O)CC(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)no1	1783561686	GAJSNIAHXLXWQY-SFHVURJKSA-N	404.379	-0.770	30	20	HBED	
O=C1C[C@H](C(=O)N2CC[C@@]3(CN(C(=O)/C=N/O[C@@H]4CCCCO4)CCO3)C2)CCN1	1784036192	QEHGHVOIGFQKIS-FRZLSPOUSA-N	422.482	-0.129	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(CCN(C(=O)CN3C(=O)CSC3=S)C2)C1	1785547305	WQXWFMWGULXEID-MEBBXXQBSA-N	403.551	-0.005	30	20	HBED	
CN(C)C(=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/O[C@@H]3CCCCO3)[C@H]2C1	1788657818	IHSANXXJNMUVGF-YJMPHDGLSA-N	410.471	-0.417	30	20	HBED	
CN[C@H](CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C/N=C/c3ccco3)[C@H]2C1)C(=O)O	1788678304	XRPJBSXRFIVQMF-JZPABERQSA-N	420.466	-0.259	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC3(O)CCCCC3)C[C@@H]21	1791076753	HVUNXBRNZILFIP-ULQDDVLXSA-N	402.447	-0.247	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccn3c(O)nnc13)C2	1793342530	IYSFXXQIVGFDQU-AYDFFVQHSA-N	413.434	-0.324	30	20	HBED	
O=C(O)C#CC(=O)NC[C@H]1CCN(C(=O)CN2CCOC2=O)[C@@H]1c1cccnc1	1812872347	CICBMHGLZLVGQH-RDTXWAMCSA-N	400.391	-0.372	30	20	HBED	
Cc1nc(CC(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cs1	1832972187	CJBCIPXHOXGIHL-SFHVURJKSA-N	407.448	-0.462	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)CC[C@H](N)C(N)=O)CC2)CC1	1833464557	IWNNNBSOEHBPSE-YJBOKZPZSA-N	421.542	-0.811	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cc1ccc(F)cc1)CCO2	1835051923	ILPGTITUVQMEJQ-HXUWFJFHSA-N	404.394	-0.087	30	20	HBED	
Cn1cnc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)C(C)(C)NCCC#N)CCO3)c1	1835672913	NQXGRZXQZVJWNA-HXUWFJFHSA-N	418.498	-0.228	30	20	HBED	
COc1ccnc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840042182	GAKAIOPQIXMTNY-LJQANCHMSA-N	403.391	-0.752	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc([N+](=O)[O-])[nH]3)C2)C1	1840043051	FKVSQIWMLFVXNU-KRWDZBQOSA-N	406.351	-0.919	30	20	HBED	
CN1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)/C=N/O[C@@H]4CCCCO4)C3)C2)C1	1840570726	CEHJKILIWLYHME-QRKQOGHMSA-N	424.498	-0.467	30	20	HBED	
C#CCNC(=O)COC(=O)C1CCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1	19043024	ZPQXKUUPNUAVOO-UHFFFAOYSA-N	424.435	-0.249	30	20	HBED	
CCN(CCC#N)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1	409592672	FBLSRJLOYBLJQI-UHFFFAOYSA-N	419.485	-0.835	30	20	HBED	
C[C@H]1CS(=O)(=O)CCN1C(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2F)n1	467329635	KPJFOMXZYZSWJF-NSHDSACASA-N	405.411	0.467	30	20	HBED	
CCCn1c(N)c(C(=O)CN2CCN(c3c(C#N)c(C)nn3C)CC2)c(O)nc1=O	472173182	MTQVAAVFOOIXLI-UHFFFAOYSA-N	414.470	-0.140	30	20	HBED	
N#Cc1ccc(S(=O)(=O)CCN[C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)cc1	478042060	QMCHRNWBPAQTRF-SJORKVTESA-N	413.521	-0.581	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CC[S@](=O)C[C@@H]2c2cnn(CC)c2)C1=O	489376217	ICYUJHDFVFKGPU-QYSRSOONSA-N	407.452	-0.488	30	20	HBED	
N#CCCCS(=O)(=O)c1ccc(C(=O)N2CCN(S(N)(=O)=O)CC2)cc1	518925783	GIHJXMIRLOOKAK-UHFFFAOYSA-N	400.482	-0.275	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c(F)c1	547712076	RLODRCOBGITUKT-KBPBESRZSA-N	403.457	-0.527	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CCN(CC(=O)N3CCCC3)CC2)n(CCC#N)n1	564163722	XUYIJIOVTGMNDQ-UHFFFAOYSA-N	401.471	-0.190	30	20	HBED	
CC(C)(C)NS(=O)(=O)CCNC(=O)CNS(=O)(=O)c1cccc(C#N)c1	576316389	PLSMZKTWFRQDDZ-UHFFFAOYSA-N	402.498	-0.329	30	20	HBED	
C[C@@H](NC(=O)C(=O)N1CCN(C(=O)CN2CCOCC2)CC1)c1ccc(C#N)cc1	581145655	IRMWLZXYWSLSEZ-MRXNPFEDSA-N	413.478	-0.262	30	20	HBED	
N#Cc1c2c(cn(CC(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c1=O)CCC2	582220906	LEXMZUUEFRRLRW-OAHLLOKOSA-N	404.492	-0.460	30	20	HBED	
CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C(=O)Nc1cc(C#N)ccc1OC(F)F	609955199	LGPYKKSYJKZRML-LBPRGKRZSA-N	423.376	-0.049	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N(CCO)CCN1CCOCC1	611136416	LMKGJZMWXXCRRJ-HNNXBMFYSA-N	410.496	-0.622	30	20	HBED	
C#CCNC(=O)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	727084796	WRUXFVFOLOMQLN-UHFFFAOYSA-N	422.507	-0.295	30	20	HBED	
C#CCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1	747906309	NEELZMBQGRNYEI-UHFFFAOYSA-N	407.448	-0.554	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C)cn2)c(=O)n1CCOC	761836951	UKFIVNKAILSTHU-UHFFFAOYSA-N	402.476	-0.475	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	765406807	UQHCPSXSPKTXQW-OAHLLOKOSA-N	417.491	-0.881	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)C(=O)Nc1ccc2c(c1)CCN2C(=O)COC	778697678	RHOUDXATVJRORG-UHFFFAOYSA-N	409.464	-0.122	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H]3CC(C(N)=O)=NO3)CC2)cc1	793895455	DTONEACTLIZRNN-CQSZACIVSA-N	419.463	-0.295	30	20	HBED	
C#CCC[C@H](O)CNC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	799284308	CQJVQZROLUEDLN-HNNXBMFYSA-N	409.464	-0.464	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(CCN(C(=O)Cn3cccc([N+](=O)[O-])c3=O)C2)C1	1782789969	WAZBTBHRQQEOPI-SJCJKPOMSA-N	410.452	-0.095	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)CCNC(=O)c1ccccc1)CCO2	1783567904	HQOGWUKQYKNQBE-OAQYLSRUSA-N	413.430	-0.276	30	20	HBED	
C[C@@H](Oc1cccnc1)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1	1791077914	MKPNAYDJBYTBFX-OHFALNGGSA-N	401.419	-0.083	30	20	HBED	
C[C@H](Oc1ccccn1)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21	1791627211	PHHYOGHWTHGVIE-VGWMRTNUSA-N	401.419	-0.083	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(=O)c1ccco1)C2	1792484651	VFDUWJSOEVVBND-IDZYNVOGSA-N	401.419	-0.090	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(=O)cco3)CCO2)C1	1834601280	DNWXNLXQJCWGPZ-FOIQADDNSA-N	404.419	-0.252	30	20	HBED	
CC(=O)NCC(C)(C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835338855	WEDLODDTWCBMNA-FQEVSTJZSA-N	406.483	-0.091	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)Cn1cncn1)CCO2	1836131555	CHNAHNFJUDGAII-IBGZPJMESA-N	407.471	-0.283	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](O)NC(=O)OCC)CCO2	1837211733	SYAHTIWWJZNTJW-QFBILLFUSA-N	411.455	-0.689	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)c4ccnnc4O)CCO3)C2)CCC1	1838377691	FLYVNZHMGRJWHN-IBGZPJMESA-N	401.423	-0.054	30	20	HBED	
C[C@H](Cc1ccccn1)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044204	PWPRGTXVABPRPL-IIBYNOLFSA-N	415.446	-0.195	30	20	HBED	
CCCNC(=O)CN(C)C(=O)CN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	15545822	RNQBJEKEEABOQW-UHFFFAOYSA-N	421.523	-0.151	30	20	HBED	
N#C[C@@H]1CN(CC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)CCO1	436120726	HOKUDVXPDZNACQ-MRXNPFEDSA-N	408.480	-0.452	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCn3c(O)nnc3C2)cc1	440776526	CNDDZUQJLVMXGY-UHFFFAOYSA-N	420.451	-0.229	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCc2nn(C)c(=O)cc2C1	482504492	ILCLLEPRNZJVQC-GFCCVEGCSA-N	401.448	-0.096	30	20	HBED	
CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)N2CC(O)(CC#N)C2)cc1	506376828	AWHMELAYBFTREO-UHFFFAOYSA-N	408.480	-0.066	30	20	HBED	
C[C@@H](CNC(=O)C(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1)S(N)(=O)=O	542876140	BOLHLYZYVBGQAW-XGNXJENSSA-N	409.468	-0.447	30	20	HBED	
CCn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2ccnn2CCCOC)c1=O	549549351	PHKUJXRLMWORBC-UHFFFAOYSA-N	401.492	-0.056	30	20	HBED	
CN(CC(=O)N1CCOC[C@@H]1c1ncnn1C)S(=O)(=O)c1ccc(C#N)cc1	560124512	OZBKHYHDSNWOIO-OAHLLOKOSA-N	404.452	-0.093	30	20	HBED	
CC(C)N1CC[C@@H](NC(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1=O	562154419	SWBUCGKUEPICIL-IAGOWNOFSA-N	411.462	-0.099	30	20	HBED	
COc1ccc(NC(=O)NCC(=O)NCC#N)cc1S(=O)(=O)N1CCOCC1	563724942	QLUIDSVEGWFWFV-UHFFFAOYSA-N	411.440	-0.523	30	20	HBED	
C#CCOc1ccc(F)cc1NC(=O)C(=O)N1CCN(CCS(N)(=O)=O)CC1	749759772	MNWHGICUWSWREH-UHFFFAOYSA-N	412.443	-0.791	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCN(C(=O)C[C@H](C)/N=C2/NS(=O)(=O)c3ccccc32)C1	750514628	BWZHTUIIVYKXRJ-NWDGAFQWSA-N	414.509	-0.346	30	20	HBED	
CN(C(=O)C/N=C1/NS(=O)(=O)c2ccccc21)C1CCN(S(C)(=O)=O)CC1	759468284	GXGRBACLIKYTCN-UHFFFAOYSA-N	414.509	-0.393	30	20	HBED	
C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)c1cn(C)c(=O)n(C)c1=O	1000563596	OGUURLIVKDDXDD-WOOFSFRISA-N	402.451	-0.463	30	20	HBED	
C=CCCn1cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3C(=O)[C@H]2CC[C@@H](C(N)=O)O2)nn1	1003048878	LUSKFLACSWSUCS-DMVVEVTLSA-N	402.455	-0.251	30	20	HBED	
COC(=O)[C@@H]1CS(=O)(=O)CCN1C(=O)C1CCN(c2oc(C)nc2C#N)CC1	1353859791	VNIAJZMJGZFHEN-AWEZNQCLSA-N	410.452	-0.130	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cn(C)cn3)C[C@@H]21	1783530269	OHDAUHJVYLUDRT-HBRMBBLDSA-N	401.467	-0.128	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](O)CCSC)C2)C1	1783959269	CALLDSBQQCDNEC-FDVMBTMHSA-N	411.524	-0.211	30	20	HBED	
CN[C@H](CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccc(C#N)c1)C(=O)O	1798859283	CGDPXNRJKLVICR-KYHPRHEASA-N	400.435	-0.176	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1CCN(C(=O)CNC(=N)N)[C@H]1c1cccnc1	1802480227	FJUATZONLYODPD-OHLRXGENSA-N	413.482	-0.571	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(CN(C(=O)CN4CCOC4=O)CCO3)C2)c1	1831020390	WZOFZVVBHBZVQC-LJQANCHMSA-N	417.422	-0.591	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCCS3(=O)=O)C2)C1	1831221531	QELNCCWJBXIZMD-QFBILLFUSA-N	410.492	-0.567	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(OC)nn3C)C2)C1	1831388306	WUXCQRDNAOPTBC-MGPUTAFESA-N	420.466	-0.463	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C(C)=O)[nH]n3)C2)C1	1831390971	BINFPIXRSHDDOB-QRWLVFNGSA-N	418.450	-0.279	30	20	HBED	
CN1N=C(C(=O)N2CCO[C@@]3(COCCN(C(=O)C(C)(C)C#N)C3)C2)CCC1=O	1832369577	GHAITCATVKISHF-IBGZPJMESA-N	405.455	-0.399	30	20	HBED	
N#CCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(=O)nc4cccnn34)C2)C1	1834763482	KVRIYYCCBQTCGK-LJQANCHMSA-N	412.406	-0.927	30	20	HBED	
C[C@H](CN)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1835527563	JPMLIYRUEQEWPD-JGUZKVMQSA-N	412.487	-0.433	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3cnnn3)CCO2)C1	1836146957	GOEZWDNNQSUZNQ-QFBILLFUSA-N	404.471	-0.102	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837446737	OCQREDKGGCWDFS-XAGCGQPSSA-N	423.514	-0.561	30	20	HBED	
COc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)nc1	1840042730	LVRYHVNTZFCKSR-LJQANCHMSA-N	403.391	-0.752	30	20	HBED	
COCCn1nccc1C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)S)CCO2	1840160561	LJQKOPJWOVWCFK-RDTXWAMCSA-N	412.512	-0.082	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@@H](C)c2cccc(S(N)(=O)=O)c2)C1=O	555734385	JSUMSWGXMRRDAM-WFASDCNBSA-N	408.480	-0.244	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)NCCNS(=O)(=O)c2ccccc2)c1	558482338	XKMKKSPBURKLKB-UHFFFAOYSA-N	422.488	-0.069	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(Cn3cccn3)cc2)CC1	577516346	VJYLCQVJBFFGJV-UHFFFAOYSA-N	424.505	-0.006	30	20	HBED	
CC(C)(O)CN1CCN(C(=O)C(=O)N2CCN(c3cccc(C#N)n3)CC2)CC1	600878796	SYFLAIBYLJLOEP-UHFFFAOYSA-N	400.483	-0.483	30	20	HBED	
C#CCN(C(=O)c1cc(S(N)(=O)=O)cc([N+](=O)[O-])c1C)[C@H]1CCS(=O)(=O)C1	746151274	GBRLEEKICWFQGD-NSHDSACASA-N	415.449	-0.187	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2cc(OC)c(OC)cc2C(=O)NC)C1=O	751080232	FHWGNDJEJWVZMI-UHFFFAOYSA-N	404.379	-0.021	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1CCc1ccn(C)n1	1706889811	JGKIWMKUYTWCJM-GXTWGEPZSA-N	408.488	-0.407	30	20	HBED	
N#C[C@@H]1CN(c2nnc(Cc3ccccn3)n2C[C@]2(O)CCS(=O)(=O)C2)CCO1	1771537558	QHGFNJGTUBEGCQ-CRAIPNDOSA-N	418.479	-0.458	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CCO[C@]2(CCN(C(=O)Cn3nccn3)C2)C1	1781421284	FMNKPIQVCWPMOQ-FQEVSTJZSA-N	401.467	-0.193	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(C(=O)O)ncn3)C[C@@H]21	1784478682	FUIZEOYMGFEOEJ-WSMBLCCSSA-N	416.434	-0.194	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CC[C@@H](N)C(N)=O)C[C@@H]21	1788573588	ZSVHXWWYOCOZNG-QMHWVQJVSA-N	410.515	-0.868	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1C(=O)CNC1=O	1794011849	MADUIXWMGOXWLF-BRAZCHQRSA-N	421.454	-0.295	30	20	HBED	
C[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)[C@H]1SC(=N)NC1=O	1796430472	WNHMCHZFVVALNA-IQMQYZSSSA-N	400.526	-0.303	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)[C@H]3CNC(=O)C3)C4)c2c1	1799885346	CMIRAESUOGXYDT-ZUMXRPEOSA-N	422.445	-0.226	30	20	HBED	
NC(=O)c1nccnc1C(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1811189183	RMRJBPPXXRUBMX-ACJLOTCBSA-N	422.401	-0.622	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CS(C)(=O)=O)C2)C1	1831485886	NQQUVFFZYPPUQH-ZBFHGGJFSA-N	408.542	-0.558	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)c4cc(O)ncn4)CCO3)C2)CCC1	1831742311	PSURVMROHGMKLX-LJQANCHMSA-N	401.423	-0.054	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnn(C)c3C)CCO2)C1	1834420525	MOARRGJMDFKPEO-UZLBHIALSA-N	404.467	-0.163	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)C2)C1	1839807002	PQIDHAXCSNZBKA-HXUWFJFHSA-N	420.487	-0.278	30	20	HBED	
CC(C)NC(=O)CN1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	479956084	JKTFWNUVFOCPHN-OAHLLOKOSA-N	421.523	-0.106	30	20	HBED	
Cc1ccccc1C=c1sc(=C(C#N)C(=O)N2CCS(=O)(=O)CC2)n(C)c1=O	488139129	CACLTLOSDLEMLU-UHFFFAOYSA-N	417.512	-0.485	30	20	HBED	
CN(C)C(=O)CNC(=O)C(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N	527073666	XORLVMHBCYFRBK-UHFFFAOYSA-N	415.429	-0.282	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCc2ccc(OC)c(F)c2)CC1	553252488	OUPGKHFKCRZZHB-UHFFFAOYSA-N	406.458	-0.061	30	20	HBED	
COC(=O)C[C@@H](C)N1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	567551098	ATGPNANIWLXQJF-CQSZACIVSA-N	408.480	-0.068	30	20	HBED	
COCCCn1nccc1C=c1sc(=C(C#N)C(=O)N2CCOCC2)n(C)c1=O	570783170	ILMGSXQVZINCMU-UHFFFAOYSA-N	417.491	-0.958	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)[C@H]3CC(=O)N([C@H]4CCS(=O)(=O)C4)C3)CC2)nc1	604195534	HTWCSMPRNVPGFT-HOTGVXAUSA-N	417.491	-0.363	30	20	HBED	
C[C@H](CC(=O)N1CC(OCC(=O)N(C)C)C1)/N=C1/NS(=O)(=O)c2ccccc21	752740715	RTNKBSZFCLLBLC-GFCCVEGCSA-N	408.480	-0.181	30	20	HBED	
COc1ccc(S(=O)(=O)NCC(=O)NCC#N)c(NS(=O)(=O)C(F)F)c1	796218457	URJAIKRAJFVABB-UHFFFAOYSA-N	412.396	-0.422	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2conc2Cc2ccccc2)c(=O)n(C)c1=O	814883132	BDBSXQOFWAGKLP-UHFFFAOYSA-N	403.420	-0.025	30	20	HBED	
CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1nc2ccccc2c(=O)n1CC#N	1319375904	MSSNKBWBPMMMGZ-ZDUSSCGKSA-N	403.464	-0.345	30	20	HBED	
CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)[C@@H]1CC(=O)N(c2ccc(C#N)cc2)C1	1322098115	FPKBJVLVROEDSD-CABCVRRESA-N	418.475	-0.327	30	20	HBED	
CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)[C@H]1CC(=O)N(c2ccc(C#N)cc2)C1	1322098117	FPKBJVLVROEDSD-GJZGRUSLSA-N	418.475	-0.327	30	20	HBED	
C[C@@H]1COCCN1CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1	1512554619	JMUJNYJRISSEDP-PMPSAXMXSA-N	424.527	-0.370	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)NC2CCN([C@@H]3CCOC3=O)CC2)c1	1638509696	FEMVVVYAQXRTHR-MRXNPFEDSA-N	406.464	-0.267	30	20	HBED	
Cc1nn(C)c(N2CCN(S(=O)(=O)C[C@H]3CCCS(=O)(=O)C3)CC2)c1C#N	1668620444	JIPSQEVBJCYODY-AWEZNQCLSA-N	415.541	-0.123	30	20	HBED	
CC[S@](=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1	1729244003	LEOZCAGPOYSHCT-OCDDVZBJSA-N	401.514	-0.322	30	20	HBED	
N#C[C@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2CCC(=O)N2CCOCC2)CCO1	1750386573	MWNZDWROSCKYAN-UONOGXRCSA-N	403.443	-0.793	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(CN(C(=O)C[C@H](NC)C(=O)O)CCO2)C1	1781267499	VFIKYUQNVNLUHT-IFXJQAMLSA-N	411.455	-0.612	30	20	HBED	
N#Cc1c[nH]c(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)CN2CCS(=O)(=O)CC2)c1	1794090632	CYVCGIXDOMMOTN-MUJYYYPQSA-N	419.507	-0.131	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#Cc1ccccc1	1795276156	JGJCNGNAKZPOJD-RCLSDMTESA-N	413.474	-0.221	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CC(=O)NC1=O)C2	1797645232	XWKRBGMLEZPNEV-KRXQYRFLSA-N	404.467	-0.104	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCOC1=O)C2	1797781393	ZYHLDRPZNDDANJ-HGKCTWBKSA-N	419.478	-0.273	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1CC1)C2	1797863561	CMEWTIKJRXNMQX-AMVTXUCVSA-N	411.462	-0.402	30	20	HBED	
N#Cc1cccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C[C@H]2NC(=O)NC2=O)C3)c1	1798858772	SIZFQTHMRXMINI-JYYAWHABSA-N	411.418	-0.640	30	20	HBED	
N#Cc1cccc(CCC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@@H]2C[C@H](O)CN2)c1	1799137478	PXYHNPBLSIPWFU-RVDAZCDBSA-N	412.490	-0.197	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C	1800808074	UHWJQFATRKHDNW-LBKYZSNHSA-N	407.467	-0.421	30	20	HBED	
CN(CC(=O)NC[C@@H]1CCN(C(=O)C2(C#N)CC2)[C@H]1c1cccnc1)C(=O)C(=O)O	1812389896	NLBOUBRDZBYOOE-HOCLYGCPSA-N	413.434	-0.066	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1CCc2nc(NC(=O)CN3CCNC3=N)sc2C1	1814915777	FVGFBDMCUXADJO-VXGBXAGGSA-N	404.496	-0.067	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)Cn1cc([N+](=O)[O-])cn1)CC2	1825663522	HYNNGLWPYBPQMH-VIFPVBQESA-N	418.391	-0.052	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](CC)NC(C)=O)CCO2	1830325601	QJFLAIUSKWPKMI-XAUMDUMWSA-N	409.483	-0.604	30	20	HBED	
CN(C)C(=O)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cccc(C#N)c3)C2)C1	1835433221	KTICXHWRNDRPNG-FQEVSTJZSA-N	400.435	-0.284	30	20	HBED	
C[C@@H](CN)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1835527904	PZMDIPUKHFRAPG-UWJYYQICSA-N	407.511	-0.264	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](CC)NC)CCO2	1835914068	JPSYJDAYVANYJC-OXJNMPFZSA-N	411.499	-0.050	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)NC(=O)NCC)CCO2	1837384808	JBTZSQKYDKJJGN-JXFKEZNVSA-N	408.499	-0.046	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@@]2(COCCN(C(=O)Cn3ccnn3)C2)C1	1837562306	JSVMZZUKLCDNMJ-LKQKOTCASA-N	416.438	-0.553	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3nccn3)CCO2)C1	1839237508	NDAXUFCBPHNNPN-MAUKXSAKSA-N	408.459	-0.465	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)n1ccnn1)CCO2	1839705705	PDHWCFLABUZGRV-MDZRGWNJSA-N	407.471	-0.113	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)c1ccccn1	1840504169	HJNTYUQHFLTNAJ-FOIQADDNSA-N	401.419	-0.271	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CC2(CCCN2C(=O)CN2CCS(=O)(=O)CC2)C1	1841894433	VQKNFGQSWGKIFR-RGVLZGJSSA-N	422.507	-0.368	30	20	HBED	
C[C@H]1CCNC(=O)[C@@H]1NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	441345062	GENDTLSKFHUPRT-KBXCAEBGSA-N	419.507	-0.495	30	20	HBED	
COCCN(C(=O)CN1CCN(c2ccc(C#N)cn2)CC1)[C@H]1CCS(=O)(=O)C1	498811536	KUXMKOCBGRWDTR-KRWDZBQOSA-N	421.523	-0.263	30	20	HBED	
Cn1c(N)c(C(=O)CN2C[C@@H](C#N)[C@@]3(C2)C(=O)Nc2ccccc23)c(=O)n(C)c1=O	513671687	KYKGRDPBRRSCPQ-BIBXISHDSA-N	408.418	-0.806	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H](Cc2ccccc2)N(C)C)CC1	555698590	OSYQLKOBONSBIV-LJQANCHMSA-N	415.538	-0.278	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NC[C@H]1CCCCN1S(=O)(=O)N(C)C	563473005	DPZNRAJGFNBNKV-CQSZACIVSA-N	411.550	-0.656	30	20	HBED	
CC[C@@H](NC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1)C(=O)N1CCOCC1	575209936	ORTXIVBDOVKFSN-MRXNPFEDSA-N	414.466	-0.645	30	20	HBED	
Cc1cc(NCCCNS(C)(=O)=O)c(C#N)c(NCCCNS(C)(=O)=O)n1	589104787	AHSPOMHRVDICNZ-UHFFFAOYSA-N	418.545	-0.036	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)C1=O	726043614	WSUUYNUWNUHAEA-LLVKDONJSA-N	414.374	-0.120	30	20	HBED	
CN1C[C@H](NC(=O)C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)CC1=O	749684131	DDTFVIOQBXDFRY-IKGJXOFFSA-N	421.479	-0.215	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)N[C@@H](C)COC)c1	753654346	JGWZHUBBASLKAA-LBPRGKRZSA-N	411.436	-0.384	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)Nc2ccc3c(c2)OCCCO3)CC1	761036512	HBVMBIWEVMAUJP-UHFFFAOYSA-N	408.480	-0.128	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cccc(OC)c2F)c(=O)n1CC(N)=O	799939016	JVBKVSBQZCGCLY-UHFFFAOYSA-N	416.434	-0.652	30	20	HBED	
Cn1cc(/C=C/C(=O)c2ccc(S(=O)(=O)NCCC(=O)O)cc2)c(=O)n(C)c1=O	884267463	GJCVFGQUFYCCJL-VMPITWQZSA-N	421.431	-0.267	30	20	HBED	
C[C@H](Oc1ccccc1C#N)C(=O)OCC(=O)NC(=O)N[C@@H]1CCS(=O)(=O)C1	914594793	JVRXNFHRJSGMST-WCQYABFASA-N	409.420	-0.118	30	20	HBED	
COCCN1C(=O)/C(=C\NN=C2NS(=O)(=O)c3ccccc32)C(=O)NC1=S	914595699	JCOAFLDAJHSYJV-NTMALXAHSA-N	409.449	-0.997	30	20	HBED	
CS(=O)(=O)N1CCC(NC(=O)CN2CCN(c3ccc(C#N)cn3)CC2)CC1	1559495812	UPHVSYNYKCAJMO-UHFFFAOYSA-N	406.512	-0.385	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CC(=O)NCC(F)(F)F	1741679594	XYACPYPWLQFPBX-JTQLQIEISA-N	403.365	-0.176	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1C[C@@]1(O)CCO[C@@H]1C	1741925701	JSHCBSMWDYGBHB-VZAMPYOESA-N	416.479	-0.130	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@H](C)ON=C(C)C)CCO2	1779318919	NAXNRPLQMBCYLR-QOKNQOGYSA-N	412.487	-0.232	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(CN(C(=O)C[C@H](NC)C(=O)O)CCO2)C1	1781267506	VFIKYUQNVNLUHT-LIRRHRJNSA-N	411.455	-0.612	30	20	HBED	
CN(CC(=O)N1CC[C@]2(C1)CN(C(=O)c1ccc(C#N)cc1)CCO2)C(=O)C(=O)O	1782750154	XKLCJSFKSCCKKH-FQEVSTJZSA-N	414.418	-0.455	30	20	HBED	
C#CCCC(=O)N1CC[C@@]2(C1)CN(C(=O)Cn1cccc([N+](=O)[O-])c1=O)CCO2	1785428061	QQZBOZODSZCMFN-LJQANCHMSA-N	402.407	0.000	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)n1cnnn1	1801438816	CLKJMSZKEPIWJF-HGTKMLMNSA-N	406.443	-0.667	30	20	HBED	
CCOC(=O)N1CCC(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)CC1	1801990471	NBMSEGWXAZSRPY-JLVBRIDZSA-N	421.450	-0.468	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCCC2(CCN(C(=O)CN3CC(=O)NC3=O)CC2)C1	1806001486	DAIHXECRWNPRPH-OAHLLOKOSA-N	404.467	-0.192	30	20	HBED	
CNC(=O)CC(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1831275103	VITCGLJTHXSYSL-MRUVXERFSA-N	409.487	-0.949	30	20	HBED	
N#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CNC(=O)c1cccnc1)CCO2	1832726601	XYDWHBKQVACJNA-HXUWFJFHSA-N	415.450	-0.428	30	20	HBED	
C#CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)CS(C)(=O)=O)CC2)CC1	1833464914	ZFLPBYYDCYTPDR-OAHLLOKOSA-N	413.540	-0.359	30	20	HBED	
Cn1nccc1C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1834236462	CZXAUONREBZWSW-BOURKTIISA-N	418.498	-0.038	30	20	HBED	
CC(C)(O)CC(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1835265153	JVQFRLNVVQLFHF-FQEVSTJZSA-N	410.515	-0.114	30	20	HBED	
C#CC(=O)N1CCC(OC2CCN(C(=O)CN3CCS(=O)(=O)CC3)CC2)CC1	1837079298	KQRPAYPQIJRZOF-UHFFFAOYSA-N	411.524	-0.651	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1CCO[C@]2(COCCN(C(=O)CC[C@H](N)C(N)=O)C2)C1	1837305852	KYLPCCQNFJSJHL-WWMYMODYSA-N	422.526	-0.196	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3C)C2)C1	1837401040	STBMFCSUBLDHNB-MRUHUIDDSA-N	423.510	-0.363	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnncc3C(=O)O)CCO2)C1	1837949363	OVKDHPKFRIWZKD-APPDUMDISA-N	410.452	-0.437	30	20	HBED	
CN[C@@H](CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2)C(=O)O	1838734624	GRLKZGNBVURLLD-KXBFYZLASA-N	419.438	-0.981	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1840176816	HOPKUVTWPAUKIB-UXHICEINSA-N	408.451	-0.528	30	20	HBED	
C=CCNC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	23755265	OPQBUJQCBLFDAA-UHFFFAOYSA-N	411.440	-0.087	30	20	HBED	
Cn1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O	30762897	FHNVEISZVAQEFZ-UHFFFAOYSA-N	403.464	-0.392	30	20	HBED	
CN(CC(=O)N1CCN(c2nc(N)ns2)CC1)S(=O)(=O)c1ccc(C#N)cc1	467852489	PJCAEMHGCSRJSQ-UHFFFAOYSA-N	421.508	-0.039	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@@H]1CS(=O)(=O)CCO1	509619059	FFNRQQHNGIDANK-DGCLKSJQSA-N	401.466	-0.845	30	20	HBED	
Cn1c(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C#N)c(=O)n(C)c1=O	589786410	YQKCXHCCFKHPID-UHFFFAOYSA-N	406.420	-0.231	30	20	HBED	
CCn1cc(C#N)c(=O)n(CC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)c1=O	603724393	PLKFWWGBQWAHCU-NSHDSACASA-N	417.447	-0.473	30	20	HBED	
COCCN1C(=O)c2ccc(C(=O)OCCn3ncc(C#N)c3N)cc2S1(=O)=O	731773822	XXNMRCRCVJPHOH-UHFFFAOYSA-N	419.419	-0.015	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(OC)c(C(=O)N(C)C)c2)CC1	734495098	NFDOICXCIWZMGZ-UHFFFAOYSA-N	422.507	-0.547	30	20	HBED	
COc1ccc(CNC(=O)C(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)cc1C#N	747495962	VQYHQXSHWQAKOM-UHFFFAOYSA-N	422.401	-0.233	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@@H]2CN(C(=O)OC(C)(C)C)CCO2)CC1	765422805	COLBQLKDHNGUNG-INIZCTEOSA-N	408.499	-0.094	30	20	HBED	
C#Cc1cc(F)c(NC(=O)C(=O)NCCS(=O)(=O)N2CCOCC2)c(F)c1	802553464	NDNYWIHHCSXUNG-UHFFFAOYSA-N	401.391	-0.337	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)N2CCC[C@H](C(N)=O)C2)cc1	858005145	BLJVCKRAZPFUAB-ZFWWWQNUSA-N	421.475	-0.133	30	20	HBED	
C=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	1317692074	QMYJQVHUMZCOQS-CYBMUJFWSA-N	416.477	-0.389	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CCc1ccn(C)n1	1706889813	JGKIWMKUYTWCJM-OCCSQVGLSA-N	408.488	-0.407	30	20	HBED	
C[C@H](NC=O)C(=O)N1CC[C@@]2(CN(C(=O)COc3ccccc3C#N)CCO2)C1	1781251934	JXRIKWGNBGSQSF-MGPUTAFESA-N	400.435	-0.099	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CC[C@]2(CN(C(=O)CN3CCS(=O)(=O)CC3)CCO2)C1	1783106548	DKZJEOFZUMXZLQ-APWZRJJASA-N	413.540	-0.241	30	20	HBED	
C[C@@H](S)C(=O)N1CC[C@@]2(CN(C(=O)c3n[nH]c4c3CS(=O)(=O)C4)CCO2)C1	1783894887	QCDBLGPCLFHNSZ-HWPZZCPQSA-N	414.509	-0.400	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(C#N)CC1)C2)[C@@H]1SC(=N)NC1=O	1796427092	VRKRSUDITKSRRD-WJTVCTBASA-N	405.480	-0.318	30	20	HBED	
C=CCSCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nccnc1C(N)=O	1798354282	DVPAHAPYCYPRPS-DABQJJPHSA-N	405.480	-0.302	30	20	HBED	
O=C(N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/O[C@@H]1CCCCO1)[C@H](O)N1CCOCC1	1798493510	BFLBGFRIWUPPGR-FDBAHPPJSA-N	424.498	-0.196	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1ccc(C#N)cc1)C2)n1cnnn1	1801431664	CKVLGDKVBHLTPU-UEILYKACSA-N	409.450	-0.062	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)CN2C(=O)C=CC2=O)[C@@H]1c1cccnc1	1813176842	GKZGOFRULZYVDE-VLIAUNLRSA-N	410.386	-0.900	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3nsnc3NC)C2)C1	1831386594	AWNACXRUZGEHTF-FZKQIMNGSA-N	423.495	-0.312	30	20	HBED	
Cc1ncccc1CCC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1832640022	JJODHWJZSCMNJF-NRFANRHFSA-N	415.446	-0.133	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)CCN4CCOCC4)CCO3)C2)CC1	1835443636	JPDPEFXNRJENLT-HXUWFJFHSA-N	406.483	-0.531	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc[n+]([O-])cc3)CCO2)C1	1838331956	WIKPDZFCYBXXKA-UZLBHIALSA-N	405.451	-0.019	30	20	HBED	
N#CCc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)COCCO)C3)C2)cc1	1839363691	PTEHWCQZXMAGDP-OAQYLSRUSA-N	417.462	-0.168	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(S(C)(=O)=O)ccc3F)C2)C1	1839809382	MEKSLAJFLOQTOV-LJQANCHMSA-N	424.450	-0.068	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2)n1cnnn1	1840815828	IUSGUSLBQCPWPI-KDOFPFPSSA-N	403.443	-0.616	30	20	HBED	
N#Cc1ccc(OC[C@H](O)CN2C(=O)N[C@H](CC(=O)N3CCOCC3)C2=O)cc1	25233824	VPFRRYSKOIYWGE-GDBMZVCRSA-N	402.407	-0.533	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)C(=O)Nc1cccc(OCC(N)=O)c1	446529977	FYLLBBBVHBTEKL-UHFFFAOYSA-N	403.439	-0.436	30	20	HBED	
Cc1ccc(C(=O)NC[C@H]2CCC[C@@]23NC(=O)NC3=O)cc1S(=O)(=O)NCC#N	465379518	HLUBEIDHPLWVTM-FZKQIMNGSA-N	419.463	-0.095	30	20	HBED	
COCCc1cc(NC(=O)C(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)n(C)n1	491584474	UJTRMZKPXHMLNM-ZDUSSCGKSA-N	412.454	-0.054	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)N1CCN(C(=O)COC)CC1	542301309	QIGMYPMHBCTANR-UHFFFAOYSA-N	404.423	-0.161	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc(OCC(=O)NC)c(OC)c2)CC1	728530923	ZLCHWSRWJVJGLQ-UHFFFAOYSA-N	402.451	-0.673	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)NC[C@H]2CCC[C@]23NC(=O)NC3=O)c1	744627409	NQDSHBQYFHFZFP-ACJLOTCBSA-N	404.448	-0.294	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)N(C)Cc2ccc(OC)c(OC)c2)CC1	761031057	MNNZJBFBITUBEK-UHFFFAOYSA-N	424.523	-0.253	30	20	HBED	
CN(C)S(=O)(=O)N1CCC[C@@H](NC(=O)C(=O)Nc2cccc(OCC#N)c2)C1	807462640	KJHLYSFTFPCWOJ-CQSZACIVSA-N	409.468	-0.086	30	20	HBED	
Cc1cc(N2CC[C@@H](NC(=O)C(=O)NCCNc3ncccc3C#N)C2=O)n(C)n1	807768419	JGXCJSGVZFBHCM-CQSZACIVSA-N	410.438	-0.555	30	20	HBED	
CN(C)C(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(c2cc(C#N)ccn2)CC1	1314642698	IPFXAAUESZEIEG-HNNXBMFYSA-N	423.481	-0.089	30	20	HBED	
CC(=O)NCc1ccc(S(=O)(=O)NCC(=O)NC2(C#N)CCN(C)CC2)s1	1318862699	LRXCBKMTXSZTOA-UHFFFAOYSA-N	413.525	-0.233	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCC(=O)OC)C[C@@H]21	1783530314	RQQXWEBLWSMRJQ-PVPAMPSESA-N	407.467	-0.222	30	20	HBED	
CC(C)[C@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3C(=O)CNC3=O)C[C@@H]21	1784535098	UPJJTSHJPIAIAJ-QCQGSNGOSA-N	412.512	-0.528	30	20	HBED	
COc1cc(CCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)ccn1	1793902959	NHQXRKGCWDEHGT-YVWYUNDQSA-N	401.419	-0.300	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnc(OC)cn1	1794948572	TUKSZFDLIUJEQC-PXAQZEHQSA-N	415.450	-0.453	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccc(-n2cncn2)c1	1799775665	KIBGSEHIBLEZRE-CCWDJLKJSA-N	409.402	-0.442	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)ncn3)C2)C1	1831386676	BYUXCDKSYCKINL-IFXJQAMLSA-N	404.423	-0.710	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc(N)s3)C2)C1	1831392454	DTPHPUUNPPZFHR-SCLBCKFNSA-N	408.480	-0.166	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(OC)n(C)n3)C2)C1	1831396555	FOGXRHPWCJYFMP-FOIQADDNSA-N	420.466	-0.463	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](CC)NC(N)=O)C2)C1	1832452982	MYZBAHJEZXJLBR-KSSFIOAISA-N	414.528	-0.191	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@@H]2CCC(=O)N2)CCO3)c1	1835124952	SSGNTPRXBUQSGJ-IFXJQAMLSA-N	401.423	-0.765	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)COC(=O)C(F)(F)F)C3)C2)CC1	1835344464	GNZJVCWJFZDPLG-MRXNPFEDSA-N	419.356	-0.148	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC1CCN(C2CCN(C(=O)CNC(=N)N)CC2)CC1	1835712859	HXWQGQFTVBXVBS-MRXNPFEDSA-N	408.547	-0.386	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](O)NC(=O)OCC)CCO2	1837211732	SYAHTIWWJZNTJW-LPHOPBHVSA-N	411.455	-0.689	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCC(=O)N3)C2)C1	1839174628	OBGDYPNKULLPHB-QRWLVFNGSA-N	423.466	-0.769	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CNC(=O)O3)C2)C1	1839222811	BJADROXUCVCXCN-GLJUWKHASA-N	412.443	-0.648	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc3ccoc3cn1)CCO2	1839487015	NTNAWPLDAXRJFW-FQEVSTJZSA-N	413.386	-0.014	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cccnc3S)C2)C1	1840040461	MJYUSUZIUYXEMT-GOSISDBHSA-N	405.432	-0.472	30	20	HBED	
CC(C)N[C@@H](C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)C(C)C	1840041949	RFAJATGGTQARQO-QUCCMNQESA-N	409.483	-0.447	30	20	HBED	
CCOC(=O)O[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044256	AQKXRRIXWIYJMW-SCLBCKFNSA-N	412.395	-0.908	30	20	HBED	
O=C([C@H](O)N1CCOCC1)N1CC2(CCCN2C(=O)C#CC2(O)CCCCC2)C1	1844283183	ZPHPJOLAWHNUND-SFHVURJKSA-N	405.495	-0.461	30	20	HBED	
CCN(C[C@H](C)C#N)S(=O)(=O)NCCC(=O)N1CCN(c2ncccn2)CC1	410105557	NBFJOJZMFBXDQR-OAHLLOKOSA-N	409.516	-0.169	30	20	HBED	
CNS(=O)(=O)CCNC(=O)C(=O)Nc1ccn(-c2ccc(Cl)cc2C#N)n1	443774643	AUYBUZPXKCIQOS-UHFFFAOYSA-N	410.843	0.001	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@](C)(O)CN1CCOCC1	482515131	WPLKXZHRXOIDGK-KSSFIOAISA-N	410.496	-0.576	30	20	HBED	
COC(=O)CCN1CC[C@H](NC(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)C1=O	501341091	NSBZBBDDEPGKDN-DOMZBBRYSA-N	422.463	-0.495	30	20	HBED	
Cn1cc(N2CC[C@@H](NC(=O)C(=O)N3CCN(c4ccccc4C#N)CC3)C2=O)cn1	504554591	LCKFUKMHURJUQS-QGZVFWFLSA-N	421.461	-0.138	30	20	HBED	
CN(C)C(=O)Cn1ccc2ccc(NC(=O)C(=O)NCCn3cnc(C#N)n3)cc21	508330309	HHMPZNVEKQWHGN-UHFFFAOYSA-N	408.422	-0.052	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)Nc3nn(C)cc3C#N)CC2)C[C@@H](C)O1	610563408	CKJBFBJPCUPEDV-BETUJISGSA-N	411.488	-0.205	30	20	HBED	
Cn1nnc2c(C(=O)NCC#CCNC(=O)c3ccnc4c3nnn4C)ccnc21	669909380	GTEBMXOVLNEQQG-UHFFFAOYSA-N	404.394	-0.797	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CN2C(=O)COc3ccc(Cl)cc32)CC1	728532630	FUIYLLBPNJGPIX-UHFFFAOYSA-N	404.854	-0.041	30	20	HBED	
C[C@H]1CN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CCN1S(C)(=O)=O	776432395	ZJNFKUOPBUWPSV-NSHDSACASA-N	400.482	-0.783	30	20	HBED	
C#CCN(CC#N)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	799200785	KYLYNUCMQWUKFW-UHFFFAOYSA-N	418.475	-0.251	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)C(=O)Nc1cccc(CN2CCNC(=O)C2)c1	812977751	QNINTZKAJLEJQY-UHFFFAOYSA-N	408.480	-0.726	30	20	HBED	
CC(C)OCCCNC(=O)[C@H](C#N)C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	916873199	UAXHGALINGKJEY-GFCCVEGCSA-N	404.427	-0.926	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCC(C(N)=O)CC3)CC2)cc1	1324255894	VEXXNHRIYKRYSL-UHFFFAOYSA-N	419.507	-0.412	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1C[C@@H](C1CC1)N(C)C	1751238176	TVUCFTZWWBGQRP-QEJZJMRPSA-N	411.532	-0.043	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC[C@@]4(C3)CN(C(=O)[C@@H]3C[C@H](O)CN3)CCO4)c2c1	1782199649	UCGIEDWBRGCUBR-XXHMAFKTSA-N	424.461	-0.399	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)C#N	1792629574	ZWYBWOIAKPBBRM-YIYPIFLZSA-N	400.501	-0.546	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CSc1nc[nH]n1)C2	1797742926	KEIPBFCCIMPHSL-HAEZWJEFSA-N	421.527	-0.042	30	20	HBED	
C=C(C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nccnc1C(N)=O)C(F)(F)F	1798357616	HBKIBUPPCVMYST-JGPRNRPPSA-N	413.356	-0.103	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(N3CCCC3)ccn1)C2	1800778143	DDNWQUPLSLTWNB-YVWYUNDQSA-N	412.446	-0.027	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1CCc2nc(NC(=O)Cn3ccncc3=O)sc2C1	1824542168	JEVAYSVKHLGFEN-SNVBAGLBSA-N	401.404	-0.600	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@H](COC)NC(C)=O)C3)C2)C1	1829669454	YZKBKEIRGKYVBP-PXNSSMCTSA-N	409.483	-0.440	30	20	HBED	
O=C(Nc1cccnc1)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831216261	HOLSCFNIIKBBDI-NRFANRHFSA-N	412.446	-0.110	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](S)C(C)C)C2)C1	1831331457	CQZANUZGFNGZEH-RDJZCZTQSA-N	422.569	-0.168	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1831392910	IECFMCVAJKQCKQ-UTKZUKDTSA-N	420.510	-0.237	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCn3ccnn3)C2)C1	1831402641	NLFOFMBQIRNCBW-VQIMIIECSA-N	405.455	-0.837	30	20	HBED	
C[C@@H](S)C(=O)N1CCC(OC2CCN(C(=O)[C@@H](N)CCC(N)=O)CC2)CC1	1837841931	RBWXYCLUOQFVLR-DOMZBBRYSA-N	400.545	-0.104	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)CN4CCCC4=O)C3)C2)c1	1838735174	YJRTZGIAODHMMN-HXUWFJFHSA-N	415.450	-0.421	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccnn3C)C2)C1	1839174145	ITYPOYJKIGSBOG-HXUWFJFHSA-N	420.466	-0.001	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CCO[C@@]3(COCCN(C(=O)CNC(=N)N)C3)C2)c1	1839420542	ORHODRLMGRKFLU-LJQANCHMSA-N	418.429	-0.750	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnn4c3CCC4)CCO2)C1	1839530652	CFSFRKVTHFZTRL-IIBYNOLFSA-N	416.478	-0.062	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)N2CCC[C@H](C(N)=O)C2)CC1	24804027	WPYXXRQTHYVNIP-INIZCTEOSA-N	419.507	-0.412	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(C[C@@H](O)COc2ccc(NC(C)=O)cc2)c1=O	30531547	RNSZLKYUBADWFV-MRXNPFEDSA-N	416.434	-0.058	30	20	HBED	
CN(CC(=O)N[C@H]1CCCN(S(C)(=O)=O)C1)S(=O)(=O)c1ccc(C#N)cc1	139131179	IZISKPGQEBSOPU-AWEZNQCLSA-N	414.509	-0.281	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCCNS(=O)(=O)c2cccs2)C1=O	437482020	NGTFDCPNRWUVDZ-UHFFFAOYSA-N	400.438	-0.881	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC(S(N)(=O)=O)CC1	442953454	ODECHCWEJOZZJU-NSHDSACASA-N	400.482	-0.495	30	20	HBED	
COCC(=O)N1CCN(C(=O)C(=O)Nc2nn(-c3ccc(C#N)cn3)cc2C)CC1	460611682	KUEVPJSSABIBGE-UHFFFAOYSA-N	411.422	-0.297	30	20	HBED	
N#Cc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)NCC(N)=O)o2)CC1	468785365	BTVIHMKHUFWSRR-UHFFFAOYSA-N	417.447	-0.123	30	20	HBED	
CN1C[C@H](NC(=O)C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)CCC1=O	588233084	OLMLGGQPWMQJJF-CYBMUJFWSA-N	400.439	-0.191	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCO[C@@H]3C[C@H](N(C)C)CC[C@H]32)c1=O	746653780	XSHJYIAGSWMKOU-BRWVUGGUSA-N	405.499	-0.315	30	20	HBED	
CNS(=O)(=O)CCNC(=O)CCCCC/N=C1/NS(=O)(=O)c2ccccc21	784706312	FMCZADCIXGRSPJ-UHFFFAOYSA-N	416.525	-0.049	30	20	HBED	
C#CCNC(=O)CN1[C@H]2CC[C@@H]1C[C@H]2NC(=O)[C@@H]1CC[C@H](CN2CCOCC2)O1	1110839772	WNWHNQTUVPRVJY-QQXKLLMISA-N	404.511	-0.663	30	20	HBED	
Cn1cc([C@@H]2C[S@](=O)CCN2C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)cn1	1447662824	WTZJSTKKQWLSQO-RKOGDMNLSA-N	421.504	-0.098	30	20	HBED	
C=CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](O)N3CCOCC3)C[C@@H]21	1784504213	NYYALSXIEBOAIL-WSRJKRBPSA-N	411.499	-0.792	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)n3cnnn3)C[C@@H]21	1788576389	RYPZLQSEDCZVAZ-YXMSTPNBSA-N	406.487	-0.213	30	20	HBED	
O=C(O)C#CC(=O)NC1(c2ccc(NC(=O)[C@H](O)N3CCOCC3)cc2)CCC1	1789557101	PFSVBYCOBWHJMF-IBGZPJMESA-N	401.419	-0.141	30	20	HBED	
C=CCOCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCN(C)CC1	1797233756	GTEGUFLUQBACCL-RMFSNUHRSA-N	408.543	-0.194	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc2nncn2c1	1797461322	URNZJJFHUJJSTN-DUGXABPWSA-N	424.461	-0.209	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2)c1c[nH]c(=O)cn1	1798634290	PFAHUKSZCZORPP-JJIIDMJWSA-N	419.438	-0.498	30	20	HBED	
NC(=O)c1nccnc1C(=O)N1CCCC[C@@H]1C1CCN(C(=O)C#CC(=O)O)CC1	1829511410	QBKNENQZTKLRPO-CQSZACIVSA-N	413.434	-0.103	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC=CO3)C2)C1	1829770237	GHMAOMOYXJFOCZ-SXQBJFQMSA-N	419.478	-0.006	30	20	HBED	
CNC(=O)CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cc1ccc(C#N)cc1)CCO2	1829898466	HDXFQHLYVQLZTL-OAQYLSRUSA-N	414.462	-0.307	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](O)c1ccccc1)CCO2	1835301347	JVQQSRPJEGORJA-QUCCMNQESA-N	402.403	-0.736	30	20	HBED	
CC(C)[C@H](O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835674714	FKSFXQHXJZOLEF-OXJNMPFZSA-N	410.515	-0.258	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)c3c[nH]c(=O)cn3)CC2)CC1	1836137991	YYMFSPPJZZDHSV-OAHLLOKOSA-N	415.494	-0.007	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCn3ccnn3)C2)C1	1837403292	QTHPYINNQGIXTK-JXFKEZNVSA-N	421.498	-0.302	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCn3cncn3)C2)C1	1837403677	YCWUKLQTWKAPTQ-OXJNMPFZSA-N	421.498	-0.302	30	20	HBED	
CC(C)CNC(=O)C(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1	1838108338	MONOVGOVDXFVJQ-UHFFFAOYSA-N	407.467	-0.155	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1839163949	LCBJYZGESFFMTK-LAUBAEHRSA-N	421.494	-0.724	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)ON=C(C)C)CCO2)C1	1839227788	YMZDWDSWFQWZIQ-GQIGUUNPSA-N	424.498	-0.066	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3C[C@@]34C(=O)Nc3ccccc34)C2)C1	1839810609	IVYJDANRZBOPNP-HVETUWLQSA-N	409.442	-0.014	30	20	HBED	
C[C@@H](O)C(=O)N1CCO[C@]2(COCCN(C(=O)COc3ccccc3C#N)C2)C1	1840029339	AWMAZDYFEGPLTB-QRWLVFNGSA-N	403.435	-0.226	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3c(F)ccc(O)c3F)C2)C1	1840043534	DZNJIHXMHMKRRF-IBGZPJMESA-N	424.356	-0.172	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CCNC(=O)C3)CCO2)C1	1840232126	NWYQZHFWNXPJHY-QINHECLXSA-N	424.498	-0.230	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCc3cnccn3)CCO2)C1	1840455846	LSGRFTDCGLAKRQ-DYESRHJHSA-N	416.478	-0.096	30	20	HBED	
Cc1nccn1[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840492996	OTUKYVHPJGVYSM-LIRRHRJNSA-N	404.423	-0.703	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)CNC(=O)C(F)(F)F)C1	1846398281	RWDCXCWWCZHWMK-PLNGDYQASA-N	402.373	-0.273	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H](C)c2ccc(S(=O)(=O)NC)cc2)C1=O	517847879	CTEYXMVEMLUFAC-NSHDSACASA-N	408.436	-0.251	30	20	HBED	
CC(=O)N1CCN(CCNC(=O)c2ccc(C)c(S(=O)(=O)NCC#N)c2)CC1	518217069	DZRLKMDCYCBLOV-UHFFFAOYSA-N	407.496	-0.309	30	20	HBED	
COc1ccsc1C=c1sc(=C(C#N)C(=O)NC2CC2)n(CC(N)=O)c1=O	531683748	CAKMULVBHFSSTD-UHFFFAOYSA-N	404.473	-0.753	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1CCn1cnc2c1c(=O)n(C)c(=O)n2C	540818894	ZSZLCXKHXSMJAJ-CYBMUJFWSA-N	409.454	-0.694	30	20	HBED	
N#Cc1ccncc1N1CCN(C(=O)NCCNS(=O)(=O)Cc2ccon2)CC1	571497620	FYJNKYIBDAUXLO-UHFFFAOYSA-N	419.467	-0.108	30	20	HBED	
CC[C@H](CC#N)NC(=O)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)nc1	615214018	ZAXNAYNZVZNBCM-CYBMUJFWSA-N	408.484	-0.090	30	20	HBED	
CCN(CC)CC(=O)N1CCN(C(=O)NCCN/C(O)=C2/N=CC=CC2=O)CC1	732468322	LTWSHMIRSMTWKW-ZCXUNETKSA-N	406.487	-0.292	30	20	HBED	
C[C@@H](CC(N)=O)NC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1	749749107	ALXHTUOWUUGWHZ-WZWGVQAKSA-N	409.468	-0.182	30	20	HBED	
CN1C(=O)N[C@]2(CCC[C@H]2CNC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1=O	752041892	IHWWDEKARINJKY-VOJFVSQTSA-N	419.463	-0.438	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC[C@@H]1CS(=O)(=O)NC)c1cc[nH]n1	772348920	YTFLNRXMPFCXPP-LLVKDONJSA-N	401.445	-0.766	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@H](CO)Cc1cnn(C)c1	1157612590	IVQGPHCQJAXSRX-CZUORRHYSA-N	405.480	-0.074	30	20	HBED	
Cn1nc(Br)c2c(=O)n(CC(=O)NCCn3cnc(C#N)n3)cnc21	1323456678	XSQZNBVNILMFDH-UHFFFAOYSA-N	406.204	-0.828	30	20	HBED	
CNC(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1769340746	XRPCWTTUOSKXDI-HNNXBMFYSA-N	400.487	-0.287	30	20	HBED	
CN1CCN(CC(=O)N2CCO[C@]3(CCN(C(=O)C/N=C/c4ccco4)C3)C2)CC1	1779136880	VYTNEKITSNIUJF-UKKLRFBMSA-N	417.510	-0.224	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](C)NC(=O)CCC)C2)C1	1779246038	OFOFRCLFYSSYSL-RJQFULPZSA-N	420.510	-0.021	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@@]2(CN(C(=O)CN3C(=O)CSC3=S)CCO2)C1	1783901376	YUSGEEJZELFVLZ-ZUZCIYMTSA-N	403.551	-0.005	30	20	HBED	
C=CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCc3nc(N)n[nH]3)C[C@@H]21	1784504164	NOVCWCCAWGJSGT-QPSCCSFWSA-N	406.487	-0.110	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C3(C#N)CCC3)C[C@@H]21	1788776685	GQZPCBZUEZMNKY-QAETUUGQSA-N	406.483	-0.189	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3nnc4ccccc43)C[C@@H]21	1791072700	VVOQLJRYAPJPSL-ZQIUZPCESA-N	411.418	-0.501	30	20	HBED	
NC(=O)NCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@H]3CCCCO3)C[C@@H]21	1792283150	MKWXSKPDVHSONB-LJFBJGDUSA-N	411.459	-0.837	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1CC1	1793260110	AMHNSWBPEFAZFR-ZMMAXQRCSA-N	406.435	-0.516	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)CS(C)(=O)=O	1793366722	SKCPZHCYEJCJLU-GVRJEKJASA-N	402.513	-0.152	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccnnc1O	1798384697	RKAJDFQAZPAQET-YWVIFJGQSA-N	404.423	-0.105	30	20	HBED	
O=C(CCn1ccnn1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1801394878	UEJBFCKHGMRLAQ-WDGRPBOQSA-N	420.470	-0.213	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@@H](CNC(=O)CN2CCNC2=N)[C@H]1c1cccnc1	1807112331	KECYETCIAOVKGD-HHXXYDBFSA-N	412.494	-0.034	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831216276	IRPBIZHMNYRBMB-MGPUTAFESA-N	406.483	-0.436	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(=O)NCC(C)C)C2)C1	1831394165	YEWSYXHEVJYFEJ-UZLBHIALSA-N	409.483	-0.747	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cnc[nH]1)CCO2	1834095886	JSESJAOBYPTWIK-LLHWWHOWSA-N	403.439	-0.662	30	20	HBED	
CCC(=O)C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/O[C@@H]3CCCCO3)CCO2)C1	1837530913	TZBXWYOMQNXFTF-JOFDYHQFSA-N	411.455	-0.049	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CCOC[C@@]2(C1)CN(C(=O)COCCO)CCO2	1839195033	WUTJKPNWNOGTPZ-OAQYLSRUSA-N	424.494	-0.850	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3C)C2)C1	1839226212	IRKKFGYBCZGEBH-GUXCAODWSA-N	424.498	-0.136	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CC(=O)N(C4CCCC4)C3)C2)C1	1839806498	QWRJERJRAFAXQY-IERDGZPVSA-N	403.479	-0.133	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H]3CCCO3)CCO2)C1	1840013149	BKORXFBPJGVFQB-UZLBHIALSA-N	408.499	-0.096	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)C(=O)c3ccccc3)C2)C1	1840041625	YBZWAJPHJRFZKY-FQEVSTJZSA-N	400.387	-0.586	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCOCC3)C2)C1	1840292171	AIRLORBEROVPCW-OAQYLSRUSA-N	407.511	-0.031	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CC[C@H](N)C(N)=O)C2)C1	1840292515	VIUTUEWRSPHOOG-OXJNMPFZSA-N	408.499	-0.771	30	20	HBED	
Cn1nc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)C2(C#N)CCC2)CCO3)cc1O	1840813085	CZNFONJZYSAMPD-IBGZPJMESA-N	403.439	-0.110	30	20	HBED	
O=C(C#Cc1ccccc1)N1CC[C@H]2[C@@H]1CCN2C(=O)CN1CCS(=O)(=O)CC1	1848069810	FGDVJBFMZFJJDQ-OALUTQOASA-N	415.515	-0.030	30	20	HBED	
CC(C)NS(=O)(=O)NCCNC(=O)N1CCN(c2nccnc2C#N)C[C@@H]1C	429190531	VCHNOJWJYQKGQD-ZDUSSCGKSA-N	410.504	-0.599	30	20	HBED	
N#CCCn1ccc(NC(=O)C(=O)NC[C@H](O)COc2ccc3c(c2)OCO3)n1	444501105	FRPFGZZBIGHTLV-LBPRGKRZSA-N	401.379	0.020	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)C(=O)Nc1ccc(OCC(N)=O)cc1	446525899	CMFAINJWXZBCGO-UHFFFAOYSA-N	403.439	-0.436	30	20	HBED	
C[C@](O)(CNC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)CN1CCOCC1	467503163	NLTUFZPOPVYAGO-SFHVURJKSA-N	410.496	-0.308	30	20	HBED	
COc1ncc(NC(=O)C(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1C(N)=O	475160184	BNAJJLVBQQKRMK-UHFFFAOYSA-N	409.406	-0.257	30	20	HBED	
Cc1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(=O)N2CC(O)(CC#N)C2)cc1C	476825434	SSQODDXEHIPLHR-OAHLLOKOSA-N	408.480	-0.297	30	20	HBED	
CCCS(=O)(=O)Nc1ccc(S(=O)(=O)NCC(=O)NCC#N)c(OC)c1	511031707	OKCCYRQRCIDDQX-UHFFFAOYSA-N	404.470	-0.235	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)C1=O	523313082	YJMYHYXHJVESJX-QWHCGFSZSA-N	413.452	-0.842	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)N[C@H]2CCCN(CC(F)(F)F)C2=O)C1=O	561708074	XDYUDDPUWOUXEA-NWDGAFQWSA-N	404.389	-0.099	30	20	HBED	
C[C@@H]1C[C@H](NC(=O)CNS(=O)(=O)c2cccc(C#N)c2)C(=O)N1c1cnn(C)c1	589438706	RLLPZKHOVRDYOI-WBMJQRKESA-N	416.463	-0.120	30	20	HBED	
CN(CCCNC(=O)CN1CCN(c2oc(C3CC3)nc2C#N)CC1)S(C)(=O)=O	603876105	QLMQKZJUYXWFCP-UHFFFAOYSA-N	424.527	-0.057	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCc2cn3cccc(C)c3n2)CC1	672764775	OTBBURINHOEILB-UHFFFAOYSA-N	412.494	-0.252	30	20	HBED	
CC[C@H](C)C(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CCS(C)(=O)=O	729671472	OJAFSWDBUCLKGQ-LBPRGKRZSA-N	422.532	-0.194	30	20	HBED	
CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3cnn(C(C)C)c3)c(=O)n2C)CC1	732795701	UHLYDBMQXZXZCK-UHFFFAOYSA-N	414.535	-0.109	30	20	HBED	
C[C@@H](CC(=O)NCCCN1C(=O)CNC1=O)/N=C1/NS(=O)(=O)c2ccccc21	742651280	ZVMMEFKSUFQZCP-NSHDSACASA-N	407.452	-0.438	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCCC[C@@H]1CS(N)(=O)=O	769595001	RBZUFYPRMGNCAM-GXTWGEPZSA-N	414.509	-0.105	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2cccc(Br)n2)c(=O)n(C)c1=O	777889457	WGSWMFIENOLJHM-UHFFFAOYSA-N	402.230	-0.446	30	20	HBED	
N#Cc1c(F)cccc1S(=O)(=O)NC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	781593981	WLQMRFJAGQGMEL-FIXIBIHLSA-N	407.379	-0.335	30	20	HBED	
CCN1CCN(CC(=O)[C@H](C#N)C(=O)Nc2ccc3c(c2)OCCO3)C(=O)C1=O	916965850	OCEKSYQPKMKHCQ-ZDUSSCGKSA-N	400.391	-0.204	30	20	HBED	
CCO[C@@]1(c2nnc(N3CCO[C@H](C#N)C3)n2CC(=O)N2CCOCC2)CCOC1	1746736018	SIHVDACELIBSLS-BEFAXECRSA-N	420.470	-0.482	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)CN3CCN(C(C)=O)CC3)C2)C1	1778352401	PTJIUEFRJUKSPM-DYESRHJHSA-N	420.510	-0.981	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(CCN(C(=O)c3cc4n(n3)CCCNC4=O)C2)C1	1778382535	LIYJAFGQSCJPSY-SGTLLEGYSA-N	407.496	-0.222	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(CCN(C(=O)[C@H](O)NC(=O)OCC)C2)C1	1778781842	UFFWSMSREKJGNQ-WMLDXEAASA-N	401.485	-0.200	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)[C@@H]3CCCS3(=O)=O)CCO2)C1	1778974425	QGSRLBYONLDLMZ-YZVOILCLSA-N	414.524	-0.033	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1CC[C@@]2(CN(C(=O)[C@H](C)S)CCO2)C1	1779075060	FRRLLXUJWYZTFZ-YLVFBTJISA-N	402.469	-0.371	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@]2(CCN(C(=O)c3cc(C#N)c[nH]3)C2)C1)N1CCN(C)CC1	1780334521	WXNLPONPWDCTTH-KKSFZXQISA-N	414.510	-0.034	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CNC(=O)OC)C1	1782392450	YDQLVZSFPMFIFK-JTTZZOPQSA-N	422.482	-0.285	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)NC(=O)CC)[C@H]2C1	1784364368	NRCOQRFFHMNZOC-DYLMQSBXSA-N	420.510	-0.261	30	20	HBED	
Cc1cn(CC(=O)N2CC[C@@]3(C2)CN(C(=O)C2(C#N)CCC2)CCO3)c(=O)nc1O	1785356747	PRVURMHVFIAJNN-HXUWFJFHSA-N	415.450	-0.219	30	20	HBED	
CS(=O)(=O)N1CCC(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CC#N)[C@H]3C2)CC1	1786367429	LJDRPWYPCLHUJW-JYJNAYRXSA-N	412.512	-0.449	30	20	HBED	
N#Cc1ccc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CN2C(=O)C=CC2=O)C3)cc1	1792559140	OFSQTJDNXXSIBL-FAQVEIGNSA-N	422.441	-0.385	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)[C@H]1SC(=N)NC1=O	1796424552	YEPZVAIEVMINKU-PLJUSGQGSA-N	424.523	-0.030	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CNC(=O)C1)C2	1797816577	LPKOXKJHHUQCMG-JWCBEIEXSA-N	408.455	-0.759	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)Cn3cncn3)C4)c2c1	1799883335	IRELAOGTZVWIBI-ZSBFGKGUSA-N	420.433	-0.071	30	20	HBED	
CNC(=S)NCCC(=O)N[C@@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825666512	GPRSWSWGEITISY-SECBINFHSA-N	409.493	-0.373	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@]2(COCCN(C(=O)c3cccc(=O)n3O)C2)C1	1831210074	YQLCKPHSCUYDLZ-HXUWFJFHSA-N	401.419	-0.431	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](CC)NC(C)=O)C2)C1	1831387818	LFSUBNXLVSLCRE-WRWLIDTKSA-N	409.483	-0.604	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3noc(C)n3)C2)C1	1831419816	RBMZZKHDRJFITI-KUHUBIRLSA-N	408.455	-0.032	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)NC(=O)CC)C2)C1	1831420163	SFAGHEQHEZCVCD-YRNRMSPPSA-N	411.499	-0.051	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1831433206	SIUOKLXQXDWQIT-IFXJQAMLSA-N	406.439	-0.569	30	20	HBED	
COc1cc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC4CC4)C3)C2)n(C)n1	1833438883	IEHKTLIWKUKVPZ-FQEVSTJZSA-N	402.451	-0.088	30	20	HBED	
O=C(O)c1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC4CC4)C3)C2)ncn1	1833488282	KYNHTCHJPHMDNV-HXUWFJFHSA-N	414.418	-0.342	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CCC(OC2CCN(C(=O)C(O)O)CC2)CC1	1836631047	MMMVJXSSXGBRHZ-NNIWKIFQSA-N	413.471	-0.175	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(OC2CCN(C(=O)Cn3ccccc3=O)CC2)CC1	1837934407	ITHGLGOUAMNUPO-UHFFFAOYSA-N	415.446	-0.065	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCOC[C@@]3(C2)CN(C(=O)Cn2nccn2)CCO3)cc1	1839235261	PVYYRGBHMAWWBY-OAQYLSRUSA-N	424.461	-0.151	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1840042252	JAAILKZMWRNHQK-GUBFPNNNSA-N	406.439	-0.998	30	20	HBED	
C=C(C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)n1cnnn1)CCO2)C(F)(F)F	1840479942	KJWHMXKEVBYVON-SWLSCSKDSA-N	418.376	-0.191	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)/C=C/c1cnccn1)CCO2	1840487551	MHQSZBYFTHYPRO-VQSDEBNRSA-N	400.391	-0.966	30	20	HBED	
COc1cccc(C(=O)N2CCN(S(=O)(=O)N3CCO[C@@H](C#N)C3)CC2)c1OC	409584396	KFOSKOQRFFPKBM-AWEZNQCLSA-N	424.479	-0.069	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)Cn1ccc2c(=O)n(C)c(=O)n(C)c21	465270592	QNSQBUWOVUQFOG-CYBMUJFWSA-N	422.449	-0.562	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@@H]1CCC[C@]12NC(=O)NC2=O	482502478	CQODSFSPTKNOQV-FNFWKMNBSA-N	419.463	-0.280	30	20	HBED	
C[C@H](CC#N)N(C)S(=O)(=O)NCCCCNS(=O)(=O)N(C)[C@H](C)CC#N	509190230	NWXGHERKVBJGKS-ZIAGYGMSSA-N	408.550	-0.097	30	20	HBED	
C=C(C)Cn1c([C@@H]2COCCO2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1	521647982	TXFPGQUTCKKGRY-AWEZNQCLSA-N	403.447	-0.723	30	20	HBED	
N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CC[C@@H](S(N)(=O)=O)C2)CC1	537248044	TZJXGEKQIVQHCB-IAGOWNOFSA-N	409.487	-0.103	30	20	HBED	
Cn1nnnc1N1CCC(NC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1	543419887	LFEYREWMISEWBG-UHFFFAOYSA-N	418.483	-0.199	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)N2CCN(c3cnccc3C#N)CC2)n(C)c1=O	553357883	XMZWCKKWONAPAL-UHFFFAOYSA-N	422.449	-0.561	30	20	HBED	
C=CCNc1nnc(S(=O)(=O)[C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)s1	559193052	DUOABDHSARHSKM-ZJUUUORDSA-N	408.527	-0.056	30	20	HBED	
N#Cc1ccsc1NC(=O)CCN1CCN(C(=O)C(=O)N2CCOCC2)CC1	613244883	BBAIGQYZHZKPSP-UHFFFAOYSA-N	405.480	-0.049	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)C(=O)OCC)CC2)c1	735814665	COHKAWNPTUOTRB-UHFFFAOYSA-N	407.448	-0.554	30	20	HBED	
CNC(=O)CN1CCN(C(=O)C[C@@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1	743311405	PQSMLWDDINDJKD-CYBMUJFWSA-N	407.496	-0.606	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)CC1	761037997	RKWIDLSQKCSWLO-AWEZNQCLSA-N	408.480	-0.130	30	20	HBED	
CN(CC(=O)N1CCC[C@@H](C(=O)O)C1)C(=O)C/N=C1/NS(=O)(=O)c2ccccc21	777368419	IZVPMSOEGAUIMR-GFCCVEGCSA-N	422.463	-0.493	30	20	HBED	
C#CCn1ccc(CN(CCOC)C(=O)NCCNS(=O)(=O)NC(C)C)n1	789245855	SJCUNPAQRWXLIB-UHFFFAOYSA-N	400.505	-0.493	30	20	HBED	
C#CCNC(=O)[C@@H](C)OC(=O)[C@H](C)NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1	858004251	RJQBVAGRXJHUIC-QWHCGFSZSA-N	409.464	-0.264	30	20	HBED	
CS(=O)(=O)N1CCC(NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	913087543	ZWPUOUWPSOHHCJ-UHFFFAOYSA-N	400.482	-0.735	30	20	HBED	
C=CCNC(=O)[C@@H](C)N1CCNC(=O)CCN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)CC1	1131369658	RZINWJWZYYALRH-PITCONLNSA-N	404.511	-0.249	30	20	HBED	
CCc1nnc(N2CCN(c3c(C#N)c(C)nn3C)CC2)n1CCNS(C)(=O)=O	1306194975	SUGLSKBHIMEXSJ-UHFFFAOYSA-N	421.531	-0.370	30	20	HBED	
C=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1	1317692079	QMYJQVHUMZCOQS-ZDUSSCGKSA-N	416.477	-0.389	30	20	HBED	
CN(CCNS(C)(=O)=O)c1nnc(-c2cccc(C#N)c2)n1C[C@@]1(O)CCOC1	1517329629	QTPYMHIRESAOCB-SFHVURJKSA-N	420.495	-0.046	30	20	HBED	
N#Cc1cc(CC(=O)N2CCO[C@@]3(CCN(C(=O)C4=NNC(=O)C4)C3)C2)ccc1F	1778940483	UBOSIWNAAFRCGZ-FQEVSTJZSA-N	413.409	-0.054	30	20	HBED	
N=C1NCCN1CC(=O)N1CCO[C@]2(CCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1779105908	WIBGPIOWDDIAPS-CHYCHQIZSA-N	422.486	-0.815	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCN(C)CC1	1797237175	HAOBOXWNVLNTNB-SFNKJDCFSA-N	408.543	-0.604	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CC#N)C3)[C@@H](O)C1	1799198524	QELXGNREDTVOAC-PFFSRIRZSA-N	422.482	-0.283	30	20	HBED	
C[C@@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](O)CNC(=O)OC(C)(C)C)C2	1800981216	KWTSCYDMJYJCPJ-PEBLQZBPSA-N	417.528	-0.220	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3cnn(C)c3)C2)C1	1831393910	RFYASOXHAQNJEY-DYESRHJHSA-N	418.494	-0.153	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)[C@@H]3CCC(=O)NC3)CC2)CC1	1833122186	FONQUAOVALDRSQ-CQSZACIVSA-N	404.467	-0.828	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)NC1CCN(C2CCN(C(=O)[C@H](C)S)CC2)CC1	1835645330	FEPGWSMYWGNPIU-LRDDRELGSA-N	416.544	-0.059	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=C\C(=O)NC3CC3)CCO2)C1	1837247045	LXEWVZRFTGYPJJ-KKHYBRAUSA-N	404.467	-0.173	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCn3ccnn3)C2)C1	1837403293	QTHPYINNQGIXTK-OXJNMPFZSA-N	421.498	-0.302	30	20	HBED	
C[C@H](CN)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/O[C@@H]3CCCCO3)CCO2)C1	1837527052	JAZXXKTYWJJZHH-PBJFRELOSA-N	412.487	-0.433	30	20	HBED	
Cc1n[nH]c(C)c1CC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1839242500	DOJUEBMFRMZCMV-IBGZPJMESA-N	404.423	-0.887	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)C(F)(F)F)C2)C1	1840164680	OZLUPRIOONRNOA-IINYFYTJSA-N	413.418	-0.560	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CC2(CCCN2C(=O)CNCP(=O)(O)O)C1	1842874275	UMCKBGVWQWTPOL-UHFFFAOYSA-N	413.411	-0.387	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(CCCN2C(=O)[C@@H]2C[C@H](O)CN2)C1	1845067548	CEKWJJNHWKUTEC-XHSDSOJGSA-N	420.510	-0.171	30	20	HBED	
C=CCNC(=O)c1cccc(S(=O)(=O)N2CCC(NS(=O)(=O)NC)CC2)c1	439208660	XRUFWRDMDOTNSJ-UHFFFAOYSA-N	416.525	-0.191	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)[C@@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)C1=O	467673322	IPIAANDGBBWUPF-CJNGLKHVSA-N	420.491	-0.068	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@@](C)(O)CN1CCOCC1	482500251	BAEJOWRMFLKJNR-KBXCAEBGSA-N	410.496	-0.576	30	20	HBED	
CC(C)(CNC(=O)C(=O)N1CCN(c2ncccc2C#N)CC1)N1CCOCC1	550359647	ZJJHWTHVJPBBPF-UHFFFAOYSA-N	400.483	-0.171	30	20	HBED	
COCCO[C@@H]1COCC[C@@H]1NC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1	574598259	ZDAQAPQFDMSHMT-DLBZAZTESA-N	417.466	-0.461	30	20	HBED	
CS(=O)(=O)N1CC(CNC(=O)C(=O)N2CCN(Cc3ccccc3)[C@@H](C#N)C2)C1	589135423	DDIIQNXCQYRIJS-KRWDZBQOSA-N	419.507	-0.769	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(C(=O)c3ccccc3OC)CC2)C1=O	623219102	ZLZUAJPUZGKZAP-UHFFFAOYSA-N	414.418	-0.044	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2C(N)=O)C1=O	756837206	WSLMVEFXPONSMR-UHFFFAOYSA-N	415.406	-0.463	30	20	HBED	
C[C@H](O)C(=O)N1CCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CC1	766024221	XIOCVKJPLXTGAQ-ZDUSSCGKSA-N	408.480	-0.443	30	20	HBED	
COC(=O)[C@H]1CC(=O)N(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1	782266669	MBGGXNSNHUYJBH-HNNXBMFYSA-N	406.464	-0.156	30	20	HBED	
C#CCCCNC(=O)C(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1	785645724	HGAFNBOPSKBNPI-UHFFFAOYSA-N	407.492	-0.006	30	20	HBED	
N#Cc1c2c(cn(CN3CCN(C(=O)C(=O)N4CCOCC4)CC3)c1=O)CCCC2	793481090	CRCKBIPXNYVNJR-UHFFFAOYSA-N	413.478	-0.441	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@@](C)(O)CO)cc1	797377422	FRFOQDRXKNDSBC-LCJWNIEWSA-N	412.468	-0.703	30	20	HBED	
C[C@H](C#N)OCCN1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1	801929971	ZKIBLLUTLNGLPJ-CYBMUJFWSA-N	402.498	-0.431	30	20	HBED	
CC(C)(C)OC(=O)N1CCN2/C(=N/CCS(=O)(=O)N3CCOCC3)NC[C@@H]2C1	849086794	ULNZSMJYYJFOPD-CQSZACIVSA-N	417.532	-0.471	30	20	HBED	
Cc1cc(C)n(Cc2nnc(N3CCO[C@H](C#N)C3)n2C[C@]2(O)CCN(C)C2)n1	1290648243	ROYBXDNYXFUJGD-APWZRJJASA-N	400.487	-0.065	30	20	HBED	
CS(=O)(=O)N1CCN(CC(=O)[C@@H](C#N)C(=O)Nc2ccc3c(c2)OCCO3)CC1	1343367920	YEJGCFAKFJFTJY-CQSZACIVSA-N	422.463	-0.318	30	20	HBED	
C[C@@H](CC(=O)N(CC(N)=O)C1CCOCC1)/N=C1/NS(=O)(=O)c2ccccc21	1558135863	PQHDNIOUCKCZII-LBPRGKRZSA-N	408.480	-0.003	30	20	HBED	
CN1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)N2CCO[C@H](C#N)C2)CC1	1665530089	NEISFBQOZGVQJH-QZTJIDSGSA-N	421.523	-0.570	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1779103887	CXOFPPFQHZZXJL-LPICFEOCSA-N	417.484	-0.610	30	20	HBED	
CCC[C@H](NC(C)=O)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782017876	PTEWGVXYGMRWSC-RZQQEMMASA-N	407.467	-0.107	30	20	HBED	
C[C@@H](S)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CN(C)C(=O)C(=O)O)C2	1782186740	IBWOCVGZKURFBJ-PSTGCABASA-N	401.485	-0.638	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CCN1C(=O)C=CC1=O)C2	1792561800	HEDSDBVNHRZDHT-QSTDJZKOSA-N	414.462	-0.202	30	20	HBED	
CC(=O)N(C)[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1796452889	NLFRCPDSVYIXIT-LLLHUVSDSA-N	407.515	-0.275	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1cncn1)C2	1797811048	FRUNGEKFVTZBCO-SAQHTKGXSA-N	406.443	-0.603	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)c2cc(O)nc(O)n2)[C@H]1c1cccnc1	1812878700	LKOXAHADRYKRKP-SJCJKPOMSA-N	411.374	-0.310	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCCC[C@@H]1c1cc(NC(=O)C#CC(=O)O)n[nH]1	1822201878	WNXYEOHPIJEXNN-IAQYHMDHSA-N	407.383	-0.446	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)CCC(=O)OC)C2)C1	1829765149	IPPQNJXJXAGAQV-FBQMEGEOSA-N	423.466	-0.746	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3nccnc3C)C2)C1	1831397419	XUYNXGCOPJJQAB-OXJNMPFZSA-N	402.451	-0.107	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C(=O)OC)CC3)C2)C1	1831402239	RFTMMQXDXJUUJQ-HNAYVOBHSA-N	408.451	-0.566	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc[n+]([O-])cc3)C2)C1	1831432269	JNMTZTSFBYMDJR-UZLBHIALSA-N	405.451	-0.019	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CCS(C)(=O)=O)C2)C1	1831497167	AQKCMVTWMGKTOH-WBVHZDCISA-N	422.569	-0.168	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC(=O)NC3)C2)C1	1832448170	QYNRVVLFXYFTGL-DNVCBOLYSA-N	411.524	-0.112	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3)C2)C1	1837397742	SQBSRSREBOELAC-MDOVXXIYSA-N	409.483	-0.706	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(COCCN(C(=O)c3ncc[nH]3)C2)C1	1837440914	GKJKIIUKUNNQSJ-OZNZCJATSA-N	404.471	-0.049	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCCC12CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1844158272	JWUSWBBCPZNHBP-KDARVREZSA-N	412.443	-0.217	30	20	HBED	
C[C@H](C#N)CN(C)C(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	429596316	XPVHQBNMCCHVFW-TZMCWYRMSA-N	424.479	-0.012	30	20	HBED	
C[C@@H](CC#N)NC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	429647537	QQZAVDJNNKKGIF-AAEUAGOBSA-N	410.452	-0.211	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)N3CCC[C@@H](S(N)(=O)=O)C3)n2)c(F)c1	437355798	OVIAPFJAMIHJOG-GFCCVEGCSA-N	420.426	0.101	30	20	HBED	
COC(=O)CCN1CCN(C(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)[C@@H](C)C1	442062730	NQJDRWDERUZAEC-ZDUSSCGKSA-N	404.471	0.544	30	20	HBED	
N#Cc1ccc(N2CCC[C@H](NC(=O)Cn3cc(S(N)(=O)=O)cn3)C2=O)cc1	540623263	PBFVCVQZGBTRCK-HNNXBMFYSA-N	402.436	-0.286	30	20	HBED	
Cn1cnnc1COCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	549366664	XPCANLIPOYADPB-UHFFFAOYSA-N	404.452	-0.264	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)NC2(C(=O)OC)CCCCC2)C1=O	726043805	ZNSAYUAFAJWMEX-UHFFFAOYSA-N	409.395	-0.502	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cc(S(=O)(=O)NCC)ccc2C)CC1	728536061	GZROPSSYEGMFQC-UHFFFAOYSA-N	406.508	-0.200	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N2CCSCC2)sc(=Cc2cnn(C)c2)c1=O	732664565	RCPJSKBSHTYPJH-UHFFFAOYSA-N	419.532	-0.632	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCO[C@@H]3C[C@@H](N(C)C)CC[C@H]32)c1=O	746653865	XSHJYIAGSWMKOU-GVDBMIGSSA-N	405.499	-0.315	30	20	HBED	
CCCC[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CCN(C(=O)CO)CC1	763237809	RWSVQMRMKHTJFP-OAHLLOKOSA-N	422.507	-0.053	30	20	HBED	
C#CCN(CC#C)C(=O)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC	784866017	GMXWEMWXFFEVEW-UHFFFAOYSA-N	419.459	-0.250	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)N[C@@H]1CCN(c2ccccc2C(N)=O)C1	787775656	FHCGMWFFWAGQBC-OAHLLOKOSA-N	421.461	-0.025	30	20	HBED	
C#CCN(C)CCCNC(=O)C(=O)N1CCc2ccc(S(=O)(=O)NCC)cc21	815860285	FIDOMEPPBZEKMZ-UHFFFAOYSA-N	406.508	-0.055	30	20	HBED	
CCN(CC(=O)NC)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	918022880	YXFGPDLDYSODQI-UHFFFAOYSA-N	407.496	-0.541	30	20	HBED	
C=C[C@@H]1OCCC[C@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)CN1CCN(C)C(=O)C1	1003145267	GRAXUCWMKHCVCZ-DZVNLGKHSA-N	404.511	-0.010	30	20	HBED	
CC(C)C[C@H](NC(=O)CCn1cc(C#N)c(O)nc1=O)C(=O)N1CC[C@@H](N(C)C)C1	1141580740	JJBKLZQAXLWUHD-CVEARBPZSA-N	418.498	-0.096	30	20	HBED	
CN(C)CCCN(C(=O)CCn1cc(C#N)c(O)nc1=O)[C@H]1CCS(=O)(=O)C1	1630690043	WDXSLFPUVCJWQS-AWEZNQCLSA-N	411.484	-0.822	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)/C=C3\C(=O)Nc4ccccc43)C2)C1	1778909577	QVBGGFCHAZUGFA-RITIIEIYSA-N	409.398	-0.060	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CCO[C@@]2(CCN(C(=O)C3=NNC(=O)C3)C2)C1	1778943360	OJNDFSLPUGONKC-FQEVSTJZSA-N	411.418	-0.357	30	20	HBED	
C[C@H](C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1)N1CSCSC1	1783565834	ZYPHOSIKGVUIIS-CXAGYDPISA-N	413.521	-0.053	30	20	HBED	
C=CCOCCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@H]3NC(=O)NC3=O)C[C@@H]21	1784489366	KZGBOSWTTSXHQO-JONQDZQNSA-N	422.482	-0.453	30	20	HBED	
CN[C@@H](CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)ON=C(C)C)C[C@@H]21)C(=O)O	1786897172	BTCWIUHRVKNWEO-YXMSTPNBSA-N	412.487	-0.170	30	20	HBED	
O=C(COCCO)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C[C@@H]21	1789916915	FGAXSQRITDILLZ-JVCKLDHCSA-N	413.471	-0.496	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc2ncnn2c1	1797558573	UCGJDPHUZKJQRD-DUGXABPWSA-N	424.461	-0.209	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)NC(=O)C=C)C2)C1	1831396343	KEEWEDZNVYARBL-QINHECLXSA-N	407.467	-0.828	30	20	HBED	
COC(=O)NCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](S)C(C)C)CCO2	1831497317	BUNOWANUISUSDU-PBHICJAKSA-N	403.501	-0.247	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@H]1C1CCN(C(=O)C[C@H]2NC(=O)NC2=O)CC1	1831665077	SGRYPFOYZBXMMX-KGLIPLIRSA-N	404.423	-0.708	30	20	HBED	
O=C(C#CC1CC1)NC1CCN(C2CCN(C(=O)CN3CC(=O)NC3=O)CC2)CC1	1833427648	MXKPEDFTXQGJRO-UHFFFAOYSA-N	415.494	-0.477	30	20	HBED	
COc1cc(C(=O)N2CCO[C@]3(COCCN(C(=O)C4(C#N)CC4)C3)C2)n(C)n1	1833442124	AKRZBWHSEZXQSQ-LJQANCHMSA-N	403.439	-0.198	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc(Cl)nn1)CCO2	1837839781	RWPHWDAYLCWTHS-QGZVFWFLSA-N	408.798	-0.712	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(OC2CCN(C(=O)CCN3CCOC3=O)CC2)CC1	1838272473	CJVLDOAJOWGOBQ-UHFFFAOYSA-N	421.450	-0.085	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H]4CCC(=O)N4)C3)C2)c1	1838905869	DDYDLAMQJJHTMO-UWJYYQICSA-N	412.446	-0.093	30	20	HBED	
C[C@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1)N1CCN(C)CC1	1839101882	VQWOEMNARNKXJY-DYESRHJHSA-N	421.542	-0.372	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)N1CCN(C)CC1)CCO2	1839105556	YZMXFKPWQRPAIC-RXVVDRJESA-N	406.527	-0.508	30	20	HBED	
CCN(CC)C[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1839679722	ODYLSEFBCRKQSA-OXQOHEQNSA-N	409.483	-0.491	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H]3CCNC(=O)C3)CCO2)C1	1840227613	WJTDHOSPDZNDDG-GUXCAODWSA-N	409.483	-0.440	30	20	HBED	
N#CCCn1ccc(NC(=O)C(=O)N[C@H]2CC(=O)N(CCOc3ccccc3)C2)n1	444682465	UMUPGMHCEJAPFS-HNNXBMFYSA-N	410.434	0.531	30	20	HBED	
Cc1ccc(NC(=O)C(=O)N(CCC#N)CCN2CCOCC2)cc1-n1cnnn1	446530624	IXSLXRVQUNCGNN-UHFFFAOYSA-N	412.454	-0.016	30	20	HBED	
CN(CCC#N)S(=O)(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	502323500	FJHWQYYMHOYEAJ-UHFFFAOYSA-N	402.498	-0.113	30	20	HBED	
N#Cc1cc(NC(=O)C(=O)NCCN2CCNC(=O)C2)ccc1OCC(F)(F)F	513625079	OKZCRUIOAFDYCW-UHFFFAOYSA-N	413.356	-0.014	30	20	HBED	
C[C@H]1CN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CCN1S(C)(=O)=O	540678108	VAWNYWAJUNTVRW-QWHCGFSZSA-N	414.509	-0.283	30	20	HBED	
COCCO[C@H]1COCC[C@H]1NC(=O)C(=O)N1CCN(c2ncccc2C#N)CC1	580247742	PMCQYONCANKHEJ-SJORKVTESA-N	417.466	-0.461	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1	603470905	APRRULHXGGDSIO-UHFFFAOYSA-N	422.488	-0.157	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)CC1	728534238	HHIANYPKEPQMPV-UHFFFAOYSA-N	420.535	-0.135	30	20	HBED	
CC[C@H](N=c1nn[nH]n1-c1ccccc1)C(=O)NCCN/C(O)=C1\N=CC=CC1=O	732156753	REFJMCPXTZIEGH-DCOQFNDQSA-N	410.438	-0.083	30	20	HBED	
CC(=O)N1CCN(C(=O)COC(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	767626526	IBHNBXOCCOJDBH-CYBMUJFWSA-N	422.463	-0.541	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)OC2(C#N)CN(C(=O)OC(C)(C)C)C2)n(C)c1=O	774223964	AFCRWIPHHUCDHY-UHFFFAOYSA-N	418.410	-0.510	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)CCn3cnccc3=O)CC2)o1	796336153	AGPQVRBYYAOAAW-UHFFFAOYSA-N	400.395	-0.307	30	20	HBED	
C[C@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@@H](C(N)=O)C1	913242342	CMRSDDPTHFVMKW-GXTWGEPZSA-N	422.463	-0.508	30	20	HBED	
COc1ccc(NC(=O)[C@H](C#N)C(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1	916951970	FILPPPYBOQZTDU-CYBMUJFWSA-N	410.390	-0.210	30	20	HBED	
CS(=O)(=O)N1CC[C@H](NC(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	1312628048	YNYGNOLBHNBGNM-JKSUJKDBSA-N	405.480	-0.008	30	20	HBED	
N[C@@H](Cc1cscn1)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC(=O)O)C2	1777968347	MDOXCCHVNQLSPM-QMTMVMCOSA-N	420.491	-0.385	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)Cn2ccncc2=O)C1	1781481874	DQEGMRCAQADBKM-CBGDNZLLSA-N	416.478	-0.205	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@@]2(CCN(C(=O)CN(C)C(=O)C(=O)O)C2)C1	1782744421	BPILWDIHMXLSMD-CXAGYDPISA-N	401.485	-0.686	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CSCC(=O)O)C2)C1	1831434136	QXLHBWFDDUJJSX-RDTXWAMCSA-N	416.496	-0.148	30	20	HBED	
Cc1nn(C)c(C)c1C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1831814882	HPWRJEBTNQBQQJ-IBGZPJMESA-N	404.423	-0.805	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(OC)nn3C)CCO2)C1	1833438912	JSRPGVUAHBFSIX-YWZLYKJASA-N	420.466	-0.463	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnn(C)c3C)CCO2)C1	1834420522	MOARRGJMDFKPEO-JXFKEZNVSA-N	404.467	-0.163	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)COCCO)C2)C1	1839226242	JORHVMKVQGKMHD-CRAIPNDOSA-N	401.460	-0.747	30	20	HBED	
CC(C)CNC(=O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840813788	WBICLVWZHCNWQI-HXUWFJFHSA-N	406.483	-0.091	30	20	HBED	
N#CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@@H](CC(=O)N3CCOCC3)C2=O)cc1	25234590	GFWRQDWMEBXPMH-RDJZCZTQSA-N	416.434	-0.338	30	20	HBED	
CCN(C(=O)CN1CCN(c2nccnc2C#N)C[C@H]1C)[C@@H]1CCS(=O)(=O)C1	464851492	KNTPWKUDLWJHPC-HUUCEWRRSA-N	406.512	-0.106	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCCN(C(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)C1	531964936	OXODUFRUPPXLKA-SWLSCSKDSA-N	414.509	-0.235	30	20	HBED	
N#Cc1ccc(N2CCC[C@@H](NC(=O)C(=O)N3CC[C@H](S(N)(=O)=O)C3)C2)c(F)c1	561786770	XLBRMWBALWHJJW-KGLIPLIRSA-N	423.470	-0.328	30	20	HBED	
C=CCNC(=O)c1ccc(NC(=O)C(=O)NCC(=O)N2CCC[C@H]2C(=O)NC)cc1	606124611	HQZDTNYZVDQLMB-HNNXBMFYSA-N	415.450	-0.606	30	20	HBED	
CCN(C(=O)COC(=O)CNC(=O)c1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1	727010995	VCYQYMYOIDDMFA-HNNXBMFYSA-N	407.448	-0.133	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C(C)(C)C)c2)c(=O)n1CC(N)=O	727161466	ZDDGKMVGYNJXIM-UHFFFAOYSA-N	416.507	-0.624	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C#N)C1=O	754380309	QPPAUNKHMNVWLX-GFCCVEGCSA-N	405.411	-0.065	30	20	HBED	
C[C@@H](CC(=O)N(CCN(C)C)CC(=O)N(C)C)/N=C1/NS(=O)(=O)c2ccccc21	1645178808	YOZCXXQZVQLTAN-AWEZNQCLSA-N	423.539	-0.018	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)c3nc(O)n4c3CCCC4)C2)C1	1779349110	PUQAFWMYIHDQRJ-LJQANCHMSA-N	402.407	-0.544	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CC[C@@]3(CN(C(=O)C4=NNC(=O)C4)CCO3)C2)c1	1780176284	YKZZSKALLLVMAY-FQEVSTJZSA-N	411.418	-0.114	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=C\C(=O)NCC=C)[C@H]2C1	1783527901	AFTAHXOKDWDQST-PAXAMTNXSA-N	403.479	-0.137	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(CCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1784112557	BLKOHSPSKHZYPW-FQEVSTJZSA-N	417.466	-0.977	30	20	HBED	
C[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](O)CNC(=O)OC(C)(C)C	1792888330	AUCXSOCRKXDGDN-QNSTZXKLSA-N	417.528	-0.220	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)[C@H]1SC(=N)NC1=O	1796424555	YEPZVAIEVMINKU-ZLCQRPCESA-N	424.523	-0.030	30	20	HBED	
C#CCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1CCN(S(C)(=O)=O)CC1	1797140219	LHZNQTBTAZMDJZ-ALXJQNPVSA-N	411.524	-0.339	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@@H]1NC(=O)NC1=O)C2	1797645198	VNMPUSPFNVHMBA-LBKYZSNHSA-N	404.467	-0.058	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C#N)c[nH]1	1798692369	KCCKCLNDJLLJQW-OEYIWLLWSA-N	402.455	-0.203	30	20	HBED	
O=C(CCn1ccnn1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1801394879	UNTUROAFGADPLS-WIDXJYJSSA-N	403.487	-0.271	30	20	HBED	
C[C@H](S)C(=O)Nc1nc2c(s1)C[C@H](NC(=O)CN(C)C(=O)C(=O)O)CC2	1826027340	IKSALTDOWJLLRK-JGVFFNPUSA-N	400.482	-0.084	30	20	HBED	
CN1CCN(CCC(=O)N2CCOC[C@]3(CN(C(=O)C#CC4CC4)CCO3)C2)CC1	1831212783	GJIFHSGHABTKOG-JOCHJYFZSA-N	418.538	-0.506	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)c3cc[n+]([O-])cc3)CC2)CC1	1836054486	UCCIFRHKIKOKTD-UHFFFAOYSA-N	400.435	-0.407	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1	1837402958	MLWFZDWIPYTVHW-IXBXCVQTSA-N	408.495	-0.092	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc(OC)nn3)CCO2)C1	1838346288	MSGPBJCJGPBGNH-YWZLYKJASA-N	418.450	-0.407	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@H]4CCC(=O)NC4)C3)C2)c1	1838733107	NPMYQWDEIWHUSU-MGPUTAFESA-N	415.450	-0.517	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3nccnc3C(N)=O)C2)C1	1839843136	RIFBLRAUSAUOOX-VLIAUNLRSA-N	417.466	-0.142	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CCCC12CN(C(=O)C#CC1(O)CCCCC1)C2	1844158446	UFEPSSLLSLKPKR-INIZCTEOSA-N	407.467	-0.047	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](C(=O)N1CCCC12CN(C(=O)C#CC(=O)O)C2)C(C)(C)O	1847091938	FONRMPCLVBATNX-OAHLLOKOSA-N	423.466	-0.058	30	20	HBED	
COc1cc(C#N)ccc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	444038253	HWZJYLUDEHHDOS-KGLIPLIRSA-N	415.493	-0.657	30	20	HBED	
C[C@H](C(=O)N(C)C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	447779208	SPHVZWYWOFKIPH-CYBMUJFWSA-N	414.509	-0.329	30	20	HBED	
N#Cc1cccnc1N1CCN(C(=O)C(=O)Nc2cnn(CC(=O)NC3CC3)c2)CC1	490385497	QIFCOMYZDUSAKE-UHFFFAOYSA-N	422.449	-0.284	30	20	HBED	
C=CCNC(=O)[C@@H](C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cn1	507824642	PEMRKVZZZQYXLC-GFCCVEGCSA-N	403.482	-0.433	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCN(CC#N)CC2)cc1[C@@]1(C)NC(=O)NC1=O	508108169	ZVBWQHPDRUSKLC-QGZVFWFLSA-N	407.452	-0.420	30	20	HBED	
CNC(=O)[C@@H]1CN(CC(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)CCO1	543847210	WEGQEYDSZXUTRF-ROUUACIJSA-N	403.458	-0.019	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCC[C@@H]([S@@](=O)CC)C2)CC1	563747405	BWLCEEKMVHLOTQ-XWBFJWKOSA-N	412.556	-0.371	30	20	HBED	
CC(C)CN(CC(N)=O)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	603497161	IMZWJABJGPOVKN-UHFFFAOYSA-N	421.523	-0.166	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccccc2[N+](=O)[O-])c(=O)n1CC(N)=O	608911779	PMVOQKPMFWNATH-UHFFFAOYSA-N	415.431	-0.667	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CN(C)S(=O)(=O)c2ccccc2)CC1	729256956	OMNWCHQTKXKPDX-UHFFFAOYSA-N	406.508	-0.409	30	20	HBED	
C[C@H](CC(=O)OCC(=O)N[C@H](C)C(=O)N(C)C)/N=C1/NS(=O)(=O)c2ccccc21	745496434	MMZYSGMWUHFXPM-VXGBXAGGSA-N	424.479	-0.360	30	20	HBED	
NC(=O)CNC(=O)c1ccc(NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)cc1	748527311	CJBHNJSRWBVXAS-UHFFFAOYSA-N	415.431	-0.421	30	20	HBED	
CN(C)S(=O)(=O)c1ccc(O)c(C(=O)NCCN/C(O)=C2\N=CC=CC2=O)c1	768079035	OYPREJPUDFBLIO-BMRADRMJSA-N	408.436	-0.101	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NC2(C(N)=O)CC2)c1	807047970	AUYRRQUTBKNYEF-FYJGNVAPSA-N	407.452	-0.428	30	20	HBED	
O=C(CCSCCC(=O)N[C@H]1CCCN(O)C1=O)N[C@H]1CCCN(O)C1=O	820477525	ZMWFERFAVVYMJD-RYUDHWBXSA-N	402.473	-0.507	30	20	HBED	
N#Cc1nccnc1N1CCN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)[C@@H]2CS(=O)(=O)C[C@@H]21	1054787823	AMYCHFAUOXXNMO-DEDQRHPVSA-N	403.464	-0.270	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CC[C@](F)(C#N)C2)n1CCS(=O)(=O)N(C)C	1541657865	XHLSVCKTOPVQKL-HNNXBMFYSA-N	401.468	-0.250	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)c3nccnc3C(N)=O)CCO2)C1	1778971230	JPSSGDPSUNPNRC-RBZFPXEDSA-N	417.466	-0.408	30	20	HBED	
C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)[C@H]2C1	1792272862	TUXOAJKYQCWHJB-AJNGGQMLSA-N	422.482	-0.632	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)NC(=O)NCC	1797697480	ISUYBPZSJBPBMW-QMHWVQJVSA-N	410.515	-0.143	30	20	HBED	
CC(C)(C)OC(=O)NC1(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)CC1	1800778841	SWNPMTHQUQFHRY-YWVIFJGQSA-N	421.450	-0.279	30	20	HBED	
CN1CCN(CC(=O)N2CC[C@@H](CNC(=O)C#CC(=O)O)[C@@H]2c2cccnc2)CC1	1812878509	YALTWUDMMLVLBQ-UWJYYQICSA-N	413.478	-0.577	30	20	HBED	
C[C@@H](S)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(=O)n3[nH]nnc3n1)CC2	1826017147	AWTAMWIRALOSAN-RQJHMYQMSA-N	420.480	-0.187	30	20	HBED	
N[C@@H](Cc1cccnc1)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831214945	DGXZLXUZHBZOLV-SIKLNZKXSA-N	412.490	-0.179	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCOc1ccccc1)CCO2	1834833190	LTYAXHAMCLLJNA-OAQYLSRUSA-N	416.430	0.000	30	20	HBED	
C#CC(=O)N1CCC(N2CCC(NC(=O)[C@H](C)NC(=O)c3cnccn3)CC2)CC1	1835797985	LZTSUAGNVYQCTD-HNNXBMFYSA-N	412.494	-0.200	30	20	HBED	
N#CCCC(=O)N1CCC(OC2CCN(C(=O)CN3C(=O)CNC3=O)CC2)CC1	1837045687	GVHRYXNNDCNETE-UHFFFAOYSA-N	405.455	-0.159	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3nc4ccccc4o3)C2)C1	1840044371	GGNZIFZFNCNPSV-HXUWFJFHSA-N	413.386	-0.014	30	20	HBED	
CC[C@@H](NC(N)=O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840813717	QFQCKQGOVDISAM-KUHUBIRLSA-N	407.471	-0.416	30	20	HBED	
C[C@@H](C#N)CN(C)S(=O)(=O)N1CCN(S(=O)(=O)N(C)C[C@@H](C)C#N)[C@H](C)C1	410147087	HGYRVWLJESKFCU-SOUVJXGZSA-N	420.561	-0.335	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)C(=O)Nc1ccn(CC(=O)N2CCOCC2)n1	437038583	PMFHTAHPZJRDSA-PBHICJAKSA-N	405.455	-0.222	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccc3c(=O)n(C)ccc23)CC1	505646663	JCZBIRAGDUFBCT-UHFFFAOYSA-N	411.462	-0.077	30	20	HBED	
Cn1cc(S(=O)(=O)N2CCN(Cc3ccccc3)[C@H](C#N)C2)c(=O)n(C)c1=O	512167340	WSCJTEVDPJQASI-OAHLLOKOSA-N	403.464	-0.517	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NCCCOC)sc(=Cc2ccncc2)c1=O	523743240	DPSIEYLJGTWLOI-UHFFFAOYSA-N	416.503	-0.003	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C	543737144	DSVBSOSBIITOAK-UHFFFAOYSA-N	411.426	-0.094	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)CC1	553853857	LYYZFGIWMRWTJE-QGZVFWFLSA-N	413.478	-0.646	30	20	HBED	
N#Cc1ccc(N2CCC[C@H](NC(=O)C(=O)N3CCC[C@H]4C(=O)NC[C@H]43)C2=O)cc1	558053649	IIVXSMPRFYLDDK-IXDOHACOSA-N	409.446	-0.093	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCc3cnc(N(C)C)n3C)CC2)c1C#N	558061881	ZJLHKRIQIPIAGW-UHFFFAOYSA-N	413.486	-0.635	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2cccc(-n3ccnc3)c2)CC1	562124049	IVMRPLTVXQXHFI-UHFFFAOYSA-N	410.478	-0.065	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)N[C@@H]2CCN(C3CCOCC3)C2=O)c1	589440584	LQYDVHCMFDQGQB-MRXNPFEDSA-N	406.464	-0.267	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)C2CCN(S(=O)(=O)CCCC)CC2)CC1	728531244	DZRDMZXLXIXQQP-UHFFFAOYSA-N	412.556	-0.278	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@H]3SC(=N)NC3=O)CC2)cc1	742492606	LDCLRXOWKFYEIZ-CYBMUJFWSA-N	407.477	-0.052	30	20	HBED	
COC[C@H](O)CNC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1	802627331	WCQZSVSNCBKKPW-LKCUONQHSA-N	412.468	-0.439	30	20	HBED	
COc1cccc(-c2n[nH]cc2C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1	814883369	LHGYFGSVBRSQHS-UHFFFAOYSA-N	418.435	-0.205	30	20	HBED	
CC(=O)NCC(=O)NCC(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1	921165110	LCDYAFAXVHQLOV-RCCKNPSSSA-N	409.468	-0.310	30	20	HBED	
CS(=O)(=O)NCCn1c(=C(C#N)C#N)sc(=Cc2ccc3c(c2)CCC3)c1=O	1318909436	MDAXZDDHTCPSAP-UHFFFAOYSA-N	414.512	-0.026	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1CC(=O)N(C)C	1510217740	KULLTCFTCDOUQJ-TZMCWYRMSA-N	424.531	-0.847	30	20	HBED	
N#C[C@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCN2CCOC2=O)CCO1	1698493652	NWETWYYRMIAXGQ-KGLIPLIRSA-N	424.483	-0.249	30	20	HBED	
COCCN1C[C@@H](Cn2c(-c3cnn(C)c3)nnc2N2CCO[C@@H](C#N)C2)CC1=O	1730785733	XKNNCAFNALONQP-HOCLYGCPSA-N	414.470	-0.098	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)CNC(=S)NCC)C2)C1	1782644368	KVRDCRIKHUWGQL-AUUYWEPGSA-N	412.556	-0.127	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CCS(C)(=O)=O)C1	1782712934	AUJJHWKYKKGPJM-GPMSIDNRSA-N	414.524	-0.027	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](CC(=O)OC)NC(=O)OC(C)(C)C)C2)C1	1783603424	SQJFXNIAGLZYFS-XOBRGWDASA-N	423.466	-0.094	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@@](C)(O)CC(=O)O)[C@H]2C1	1791280601	NYCDRCPIVHOJDJ-UHMUHUCWSA-N	410.467	-0.380	30	20	HBED	
O=C(C#Cc1ccc(Cl)cc1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1cnnn1)C2	1792834575	VRAOZYWCAXIYNK-CCWDJLKJSA-N	414.853	-0.032	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnc(O)nc1O	1796346867	JJYKVKHBKIERNK-ZMJPVWNMSA-N	406.439	-0.336	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc2n(n1)CCCO2	1797435730	YFEOOZNAXWFZFM-ZXFNITATSA-N	402.451	-0.093	30	20	HBED	
C[C@H](NC=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1ccc(F)c(C#N)c1)C2	1799287011	BMQDJDRQZXDALI-XJTZBENFSA-N	402.426	-0.036	30	20	HBED	
C[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](O)NC(=O)OC(C)(C)C	1799684681	MIADKMBYZDKXHO-BYNIDDHOSA-N	403.501	-0.263	30	20	HBED	
O=C1C[C@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/O[C@@H]2CCCCO2)C3)CN1	1800524156	HTBOUTBTDUMPQN-GUDSQQOTSA-N	408.455	-0.759	30	20	HBED	
CS(=O)(=O)CCC(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1813577674	XOKYTZOVGPTCPH-KBXCAEBGSA-N	407.448	-0.390	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(F)F)C2)C1	1829765449	XEZHQOWNLYMPIX-PYTPGESOSA-N	401.410	-0.044	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccccc3=O)C2)C1	1831425329	TUGFOGUIWKBFHA-DYESRHJHSA-N	419.478	-0.104	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cc[nH]n3)C2)C1	1837402479	BPDZFVGYYCQRCG-JXFKEZNVSA-N	406.483	-0.018	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4c[nH]c(=O)cn4)C3)C2)c1	1838737859	BPENXDWFXSEOCU-LJQANCHMSA-N	412.406	-0.647	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCNC3=N)C2)C1	1839224994	VGZZEEPBFJZTEV-HNAYVOBHSA-N	424.502	-0.916	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CNC(=O)C3)C2)C1)C(F)(F)F	1839894397	AZVUGMMYHGXZEB-LRDDRELGSA-N	405.373	-0.303	30	20	HBED	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	10204473	KSYHCLAYHYMJBG-OAHLLOKOSA-N	400.435	-0.145	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)NCCCN(C)S(=O)(=O)N(C)C[C@H](C)C#N	409499470	JXWSBPCBCVIWAF-ZIAGYGMSSA-N	408.550	-0.430	30	20	HBED	
COC(=O)[C@@H]1CS(=O)(=O)CCN1CC(=O)Nc1c(C#N)cnn1-c1ccccc1	460405036	VTELCOAPYNGNQH-HNNXBMFYSA-N	417.447	-0.046	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N[C@H](C)CS(C)(=O)=O)cc1	503536405	FXXANSDFUYDHNJ-GFCCVEGCSA-N	417.509	-0.019	30	20	HBED	
C[C@H](CC#N)N(C)S(=O)(=O)NC[C@@H](NS(=O)(=O)N(C)[C@H](C)CC#N)C1CC1	509358791	WKSQMUZWCSMOJU-UMVBOHGHSA-N	420.561	-0.098	30	20	HBED	
CNC(=O)[C@H]1CN(CC(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)CCO1	543847211	WEGQEYDSZXUTRF-ZWKOTPCHSA-N	403.458	-0.019	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCn3cnc(C#N)n3)CC2)cc1	553967298	PASCCXWEXRNKJJ-UHFFFAOYSA-N	414.451	-0.262	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCCN(C)S(C)(=O)=O	610798740	WUEJEGMYIPZIEX-GFCCVEGCSA-N	402.498	-0.377	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)N[C@@H](C)C(=O)N2CCCCC2)C1=O	726043235	RJVJIRLRPJDTKG-LBPRGKRZSA-N	408.411	-0.976	30	20	HBED	
C[C@@H](OC(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CCNC1=O	729358218	KXAVSRZDAMDCPS-LLVKDONJSA-N	408.436	-0.011	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(c3nc(CC)ns3)CC2)c1=O	743396402	SBUUEXZOSZMNRC-UHFFFAOYSA-N	419.511	-0.263	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCC(=O)N1CCCC[C@@H]1C(N)=O	767677905	VEWZLSKTCOXULW-IUODEOHRSA-N	422.463	-0.365	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(C(=O)CNC(=O)NCCn2cnc(C#N)n2)CC1	805035131	CMYCSRZFVVAUPL-UHFFFAOYSA-N	406.447	-0.472	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)NC(=O)C2CCN(c3oc(C)nc3C#N)CC2)CC1	813947897	CLEIDACWXILQHL-UHFFFAOYSA-N	424.483	-0.404	30	20	HBED	
CN(C)C(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1297989951	QOXDEZVJNRMDDP-LSDHHAIUSA-N	400.487	-0.116	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)c3cnncc3C(=O)O)C2)C1	1779520725	CUHBYXOPTMCKBI-ORAYPTAESA-N	402.407	-0.343	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CCO[C@]2(CCN(C(=O)[C@H]3CNC(=O)C3)C2)C1	1783166946	MUIQZWHMALOWKO-IIBYNOLFSA-N	412.446	-0.097	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@]2(CN(C(=O)[C@@H](N)CN)CCO2)C1	1785574867	VCVASMNPXZRKAB-AUSJPIAWSA-N	423.514	-0.981	30	20	HBED	
O=C(NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC3CC3)C[C@@H]21)c1cc2n(n1)CCNC2=O	1786258316	SCMOIVCBLRSIRG-MPGHIAIKSA-N	411.462	-0.367	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](CC)NC(N)=O)C[C@@H]21	1789892062	AHMOSIPFCMPWHU-JONQDZQNSA-N	424.498	-0.078	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@H]3NC(=O)NC3=O)C[C@@H]21	1789953777	IAYNTPBTLPKZJG-FQKPHLNHSA-N	423.470	-0.635	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C[C@H]1NC(=O)NC1=O	1794210135	LNBRISBDNKUMIK-XJFOESAGSA-N	406.439	-0.268	30	20	HBED	
C[C@@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1CCN(S(C)(=O)=O)CC1	1797140333	STXVUXVXVHTATQ-REBRKWNGSA-N	419.569	-0.434	30	20	HBED	
O=C(C#CC1CC1)NC[C@@H]1CCN(C(=O)CN(CCO)CCO)[C@H]1c1cccnc1	1803454718	QWZVIOWWANUGGW-UGKGYDQZSA-N	414.506	-0.213	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(O)ncn3)CCO2)C1	1831726921	DQOYOHXBDWTGTG-AUUYWEPGSA-N	404.423	-0.710	30	20	HBED	
C[C@@H](CN)C(=O)N1CCO[C@@]2(COCCN(C(=O)COc3ccccc3C#N)C2)C1	1835535794	FMOWSRZHGNPXNW-HRAATJIYSA-N	416.478	-0.012	30	20	HBED	
C=CCCc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)CN)CCO3)C2)c(O)n1	1835545356	BXXURZQKALJXSK-HXUWFJFHSA-N	404.467	-0.066	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](N)[C@H](C)CC)CCO2	1835587890	MSGGXNCZSXYAEH-VXHDRTHRSA-N	422.526	-0.325	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3nc(C)no3)CCO2)C1	1836067589	MELZIXZLZMOUPE-KUHUBIRLSA-N	406.439	-0.585	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)Cn4cnnn4)CCO3)C2)cc1	1836148261	CPKHQLAMDZYJTL-LJQANCHMSA-N	411.422	-0.685	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1nccc3occc13)CCO2	1836295387	JTVVXEOTIYLFBQ-HXUWFJFHSA-N	413.386	-0.014	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnncc3C(=O)O)CCO2)C1	1837943527	LTKXVTKFOKUETO-LJQANCHMSA-N	417.422	-0.205	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)Cn4cnnn4)C3)C2)cc1	1838950430	UXVAHSMKHILWHQ-IBGZPJMESA-N	411.422	-0.685	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3[nH]nnc3C)C2)C1	1839224127	FDNUQFSTEYYXNY-KDOFPFPSSA-N	408.459	-0.016	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ncnn3C)C2)C1	1839224433	SEITYKYKMKRKQZ-KDOFPFPSSA-N	408.459	-0.314	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccncc3=O)CCO2)C1	1839662654	YJIMZTGVSDLEOP-IEBWSBKVSA-N	424.523	-0.346	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CN(C)C(=O)C(=O)O)C2)C1	1840294670	ICXKYZGHJOHHQA-HXUWFJFHSA-N	423.466	-0.821	30	20	HBED	
C[C@H](C#N)c1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H](N)CN)C3)C2)c1	1840714420	RZHCBVLKHHNZMR-FYINFDKHSA-N	415.494	-0.330	30	20	HBED	
COC(=O)CN(CC#N)CCS(=O)(=O)c1ccccc1S(=O)(=O)N(C)C	440782773	WGBBHOFABXGGEZ-UHFFFAOYSA-N	403.482	-0.291	30	20	HBED	
COC(=O)Cn1ncc(NC(=O)C(=O)N2CCN(c3ncccc3C#N)CC2)c1C	483686162	PGWAKQUYWGELBR-UHFFFAOYSA-N	411.422	-0.082	30	20	HBED	
COC(=O)CCN1CC[C@H](NC(=O)N2CCN(c3ncccc3C#N)CC2)C1=O	499787588	UZFXIVWHZBWOSD-HNNXBMFYSA-N	400.439	-0.051	30	20	HBED	
C[C@H](CC#N)N(C)S(=O)(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	510234638	CVYNGTMAJDSBAY-LLVKDONJSA-N	405.458	-0.059	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(CCN3[C@@H](C)CC[C@@H]3C)CC2)C1=O	521465019	LFGFDNOLAODKQB-HOTGVXAUSA-N	405.499	-0.020	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CC[C@H](Nc3ccc([N+](=O)[O-])cn3)C2)C1=O	522923697	CNCGOXCSMUNVNG-NSHDSACASA-N	402.367	-0.021	30	20	HBED	
Cc1nnc2n1C[C@@H](CNC(=O)C(=O)N1CCN(c3ncccc3C#N)CC1)CC2	561575696	ZCRROYHZYKDKTD-OAHLLOKOSA-N	408.466	-0.119	30	20	HBED	
CN(CC(=O)N1CCC[C@H](S(N)(=O)=O)C1)S(=O)(=O)c1ccc(C#N)cc1	570619787	CZWRUXMZWRTLRN-AWEZNQCLSA-N	400.482	-0.542	30	20	HBED	
CS(=O)(=O)N1CCN(CCNC(=O)C(=O)Nc2ccc(C#N)c(Cl)c2)CC1	604483055	CXSOEBMEYZOUAQ-UHFFFAOYSA-N	413.887	-0.156	30	20	HBED	
CC(C)C[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CCN(CC(N)=O)CC1	729344918	JPUHMLXHDWTEQC-OAHLLOKOSA-N	421.523	-0.231	30	20	HBED	
N#C[C@H](C(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)C(=O)N1CCS(=O)(=O)CC1	732909490	BKJHSYDVFKFFFA-MGPQQGTHSA-N	409.464	-0.482	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(-n3ccnc3C)nc2)CC1	749667834	ZJNNJBFHQSLFIS-UHFFFAOYSA-N	411.466	-0.039	30	20	HBED	
CCOC(=O)CON=C(C(=O)NC1CCN(S(C)(=O)=O)CC1)c1cc[nH]n1	770821202	GMVRXHHEXJZMAP-UHFFFAOYSA-N	401.445	-0.766	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cc(Br)nn2C)c(=O)n1C	782641414	GHVAOYSCNHVSRI-UHFFFAOYSA-N	408.281	-0.252	30	20	HBED	
CC(C)(C)OC(=O)NCCNC(=O)[C@H]1CCCN(C(=O)NCC(=O)NCC#N)C1	807553595	UJLVPSJJTGDTPT-ZDUSSCGKSA-N	410.475	-0.311	30	20	HBED	
N#Cc1cnc(N2CCN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)[C@@H]3CS(=O)(=O)C[C@@H]32)cn1	1054799454	WDEJVLYBOAKXKM-BCHHIPDFSA-N	415.475	-0.414	30	20	HBED	
Cn1c(=O)[nH]c(N2CCN([C@H](C(N)=O)c3ccc(Cl)cc3)CC2)c(C#N)c1=O	1162960296	RXVHKVGDCFXUBM-AWEZNQCLSA-N	402.842	-0.053	30	20	HBED	
N#CCNC(=O)CN1CCC2(CC1)CN(C(=O)[C@@H]1C[C@@H]3O[C@H]1[C@H]1C[C@@H]31)[C@@H]1COC[C@@H]12	1205502804	PAPCWEIBZPCUQM-XWEXYQFDSA-N	414.506	-0.011	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1779287074	XJXLCMFIBNEWGP-CBWSWYPSSA-N	405.499	-0.021	30	20	HBED	
CN1CCN(CCC(=O)N2CCO[C@@]3(CCN(C(=O)c4cc(C#N)c[nH]4)C3)C2)CC1	1780333044	QHHXEDLYXSXMPY-NRFANRHFSA-N	414.510	-0.033	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cc3cccnn3n1)C2	1782013436	LPNKPNPMKYRDJU-OXQOHEQNSA-N	411.418	-0.055	30	20	HBED	
C[C@@H](S)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cc(=O)n3[nH]nnc3n1)C2	1782181550	SZBDXTUJIHWKRA-ILMHXZGMSA-N	421.483	-0.742	30	20	HBED	
C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)CCO2	1783055533	RNNZAUWZIBKYLH-DJJJIMSYSA-N	408.455	-0.782	30	20	HBED	
COc1ccc([N+](=O)[O-])c(C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)n1	1783561671	FHLJGKIRGPNCMG-GOSISDBHSA-N	418.362	-0.470	30	20	HBED	
C=CCOCCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CC[C@H](N)C(N)=O)C[C@@H]21	1784491763	SPSYTRUUJWJEGH-QAETUUGQSA-N	410.515	-0.458	30	20	HBED	
N#Cc1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CN2CCNC2=N)cc1	1795577607	RFDZNDVHXDAKND-XEMDLRDOSA-N	410.478	-0.470	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1n[nH]cc1[N+](=O)[O-]	1798007193	SOSNJOVOXFACOX-OAILTHCBSA-N	418.410	-0.621	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(O)nc(O)n1)C2	1799391292	MAFKEQJDSPRBID-MCYUEQNJSA-N	407.427	-0.108	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H](COC)NC(C)=O)C3)C2)C1	1829669455	YZKBKEIRGKYVBP-XLIONFOSSA-N	409.483	-0.440	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCN(C)C(C)=O)C2)C1	1831386196	CCILZYLKLHZETE-UZLBHIALSA-N	409.483	-0.651	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=C/c3cnccn3)C2)C1	1831403168	YAFJHWRZXZUXEJ-HCIHWQEHSA-N	414.462	-0.016	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3noc(C)n3)CCO2)C1	1832928032	QOYILDIVHXRLME-QRWLVFNGSA-N	422.482	-0.050	30	20	HBED	
N=C(N)NCC(=O)NC1CCN(C2CCN(C(=O)/C=N/N3CCCCC3)CC2)CC1	1834677048	NBPLFPYHKLBIKK-BUVRLJJBSA-N	420.562	-0.487	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)CS(C)(=O)=O)CCO2)C1	1835256521	ICLCPXRXUUZOOB-KDOFPFPSSA-N	418.512	-0.940	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCOCC3)CCO2)C1	1835397395	JXCTZJVSRLGATN-SFHVURJKSA-N	417.453	-0.014	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@]2(C1)CN(C(=O)Cn1cncn1)CCO2	1836135966	HOBNGQIEIZUOST-JNQCIGHESA-N	419.486	-0.794	30	20	HBED	
CN1CC(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC4(O)CCCCC4)CCO3)C2)C1	1837493690	REBLYWSBZBIKRN-QFIPXVFZSA-N	419.522	-0.297	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(C#N)cc3)C2)C1	1839164198	XMPHQNHJZQBTKV-MGPUTAFESA-N	400.435	-0.237	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCOC[C@]3(C2)CN(C(=O)Cn2nccn2)CCO3)cc1	1839235260	PVYYRGBHMAWWBY-NRFANRHFSA-N	424.461	-0.151	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](O)NC(=O)OCC)C2)C1	1839842581	ZXLFRAQKFQFDFU-KHYOSLBOSA-N	413.471	-0.281	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)C3(C(=O)OC)CC3)CCO2)C1	1839897975	YWJSXZNYCMFGPQ-QRWLVFNGSA-N	424.494	-0.031	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc(N3C(=O)C=CC3=O)cc1)CCO2	1840771778	OVFCQEAKNNQQMW-QFIPXVFZSA-N	423.425	-0.181	30	20	HBED	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)CN2CCO[C@H](C(N)=O)C2)CC1	51104510	SDPAJBXLVSPTCK-HNNXBMFYSA-N	414.422	-0.359	30	20	HBED	
COC(=O)c1ccsc1N1CC[C@H](NS(=O)(=O)N2CCO[C@H](C#N)C2)C1=O	410146021	RSUWOTLTNHGZLX-PWSUYJOCSA-N	414.465	-0.301	30	20	HBED	
N#C[C@H]1CN(CC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)CCO1	436120725	HOKUDVXPDZNACQ-INIZCTEOSA-N	408.480	-0.452	30	20	HBED	
COCCNC(=O)[C@@H]1CC[C@H](C)N(C(=O)C(=O)Nc2cc(C)n(CCC#N)n2)C1	437737197	NUMCNQOEGSVPBG-DZGCQCFKSA-N	404.471	0.433	30	20	HBED	
CCOC(=O)c1c(NC(=O)NCCS(=O)(=O)NC)c(C#N)cn1CCOC	439698252	RTDSDIKLOBHRDK-UHFFFAOYSA-N	401.445	-0.146	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(c1nnc(-c3cccc(C#N)c3)n1C)C2	507822880	DCQYCJCJEDDGQU-UHFFFAOYSA-N	407.438	-0.180	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCOc2ccc(F)cc2F)CC1	561481794	ZFLFKUKBIZYRQI-UHFFFAOYSA-N	410.421	-0.094	30	20	HBED	
C[C@H](CC(=O)N(C)CC(=O)N1CCOCC1)/N=C1/NS(=O)(=O)c2ccccc21	742489719	ODEWVKFENABTEO-CYBMUJFWSA-N	408.480	-0.179	30	20	HBED	
CC(=O)NC[C@@H]1CN(C(=O)C[C@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CCO1	742688255	ULSSMAGNRWLTOE-GXTWGEPZSA-N	408.480	-0.133	30	20	HBED	
CNC(=O)C1CN(C(=O)C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)C1	768344679	XHQQGOTUJJBZNL-QNGOZBTKSA-N	421.479	-0.358	30	20	HBED	
C[C@H]1CN(Cc2ccccc2)CC1=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	771889304	APHPVEXQMXCRAR-ZDUSSCGKSA-N	405.480	-0.130	30	20	HBED	
C#CCC[C@H](O)CNC(=O)C(=O)Nc1ccccc1OCC(=O)N1CCOCC1	799284264	CCOAMMZCDNOLLJ-HNNXBMFYSA-N	403.435	-0.247	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)NCCS(N)(=O)=O)cc1	918214466	YEXQHFCQMOYEII-AQTBWJFISA-N	403.486	-0.091	30	20	HBED	
COCCN(CCC#N)c1nnc(CN2CCCC2=O)n1C[C@]1(O)CCN(C)C1	1316101449	IWAOWYKPBPUXSH-IBGZPJMESA-N	405.503	-0.166	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN[C@@H](CC(N)=O)C3CCOCC3)CC2)o1	1320393013	GLIWNLUCMRZQAR-HNNXBMFYSA-N	404.471	-0.237	30	20	HBED	
O=C(CCN/C(O)=C1/N=CC=CC1=O)OCC(=O)N1CCN(C(=O)C2CC2)CC1	1329380194	SEVDFEJCKLOHQW-ZCXUNETKSA-N	404.423	-0.473	30	20	HBED	
N#Cc1cc(=O)n(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cn1	1459141481	JANWDLWFFZIUAI-UHFFFAOYSA-N	401.448	-0.211	30	20	HBED	
CC(C)(C)OC(=O)NCC1(O)CCN(S(=O)(=O)N2CCO[C@@H](C#N)C2)CC1	1663977842	VQYAPXAZOKNDRO-ZDUSSCGKSA-N	404.489	-0.193	30	20	HBED	
C[C@H](CC#N)N(C)c1nnc(CN2CCCC2=O)n1C[C@]1(O)CCS(=O)(=O)C1	1751097768	RWYCLHBDYNLXOR-CXAGYDPISA-N	410.500	-0.312	30	20	HBED	
CNC(=S)NCCC(=O)N1CC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1779040046	JECVOCSXSZVUJW-MEGCXXLRSA-N	424.571	-0.228	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)c3cc(CO)on3)C2)C1	1780390632	JKYJEARJDPQYOR-LLHWWHOWSA-N	404.423	-0.531	30	20	HBED	
CN1Cc2ccccc2C[C@@H]1C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783557116	HERVTZAFYZEIFV-XMSQKQJNSA-N	411.458	-0.039	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1ccccc1=O	1795772504	BSRXYIMGZGUHRX-HGKCTWBKSA-N	415.494	-0.280	30	20	HBED	
CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800778957	YLZPPMUZZAYMHI-UMPJEAMMSA-N	423.466	-0.033	30	20	HBED	
C[C@@H](C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)C#CC(=O)O)CC2)N1CCN(C)CC1	1822697554	RKGJEMXZFSBCEN-STQMWFEESA-N	419.507	-0.221	30	20	HBED	
C[C@@H](Cn1cncn1)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831216133	HBNNPFAWTWWFFV-OXJNMPFZSA-N	401.467	-0.216	30	20	HBED	
CNC(=O)CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(CC#N)cc3)C2)C1	1831276671	JALDDJDDROPPKK-NRFANRHFSA-N	414.462	-0.041	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3nc[nH]c3[N+](=O)[O-])C2)C1	1831393519	NCUFFVHOVCMBIB-SCLBCKFNSA-N	421.410	-0.574	30	20	HBED	
N#CCCC(=O)NC1CCN(C2CCN(C(=O)CN3CC(=O)NC3=O)CC2)CC1	1834602916	XEUHTERLHNKQLZ-UHFFFAOYSA-N	404.471	-0.586	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3nc(C)no3)CCO2)C1	1836067483	GLTWSMYIYUALDD-AUUYWEPGSA-N	408.455	-0.032	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccnnc3O)CCO2)C1	1838372826	RGSXQAKAGSMDHB-MGPUTAFESA-N	420.466	-0.175	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ncc[nH]3)C2)C1	1839174400	ZGZQPKACAOYDFQ-IBGZPJMESA-N	406.439	-0.011	30	20	HBED	
CNC(=O)CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(C#N)ccc1F)CCO2	1839419453	BTJAZOHOFLJPBK-FQEVSTJZSA-N	418.425	-0.097	30	20	HBED	
CC(=O)NCC(=O)N1CCO[C@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1839859377	GTQDIWDMPMHSFX-SVRLSDIQSA-N	406.439	-0.709	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NC1(C(=O)OC)CCC(C(=O)OC)CC1	409503959	ZSIZVWVBHRSVSN-UHFFFAOYSA-N	405.473	-0.042	30	20	HBED	
C[C@H]1CN(C(=O)C(=O)Nc2ccn(CCC#N)n2)CCN1c1nccn2cnnc12	433875067	NRQAFVRFDAXXFX-ZDUSSCGKSA-N	408.426	-0.090	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)N(C)CC(=O)N1CCOCC1	437164501	RPCGTNQXKZNZOR-UHFFFAOYSA-N	404.423	-0.161	30	20	HBED	
N#Cc1ccc(NC(=O)C(=O)N2CCN3C(=O)C(=O)NC[C@H]3C2)cc1C(F)(F)F	441999673	LWZRWMBGJHAMCW-NSHDSACASA-N	409.324	-0.315	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1	446528325	VAKCHTTWONPPFE-UHFFFAOYSA-N	413.438	-0.325	30	20	HBED	
C=CCN(C(=O)[C@](C)(O)CN1C(=O)NC2(CCCC2)C1=O)[C@@H]1CCS(=O)(=O)C1	475254725	QVAPIMRJCSTOAT-CXAGYDPISA-N	413.496	-0.196	30	20	HBED	
CCS(=O)(=O)NCCS(=O)(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	486644928	JMYPLWBLYZHDCA-HNNXBMFYSA-N	414.509	-0.482	30	20	HBED	
CNS(=O)(=O)C1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	508252221	NSWOJOZYYDVBAN-GFCCVEGCSA-N	414.509	-0.235	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NC[C@H]2CCN(S(=O)(=O)c3cccs3)C2)CCO1	509640360	NBCTYLDPMNQBQR-OLZOCXBDSA-N	420.538	-0.183	30	20	HBED	
C=CCN(CC=C)C(=O)c1ccc(NC(=O)C(=O)NCCN2CCNC(=O)C2)cc1	513635631	PPWJJQDKBWMKPO-UHFFFAOYSA-N	413.478	-0.013	30	20	HBED	
Cc1ccsc1C=c1sc(=C(C#N)C(=O)N2CCOCC2)n(CC(N)=O)c1=O	524280998	AGVGOUSYIFWMTN-UHFFFAOYSA-N	418.500	-0.873	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cccc(COC)c2)c(=O)n1CC(N)=O	525266072	JGYGNZJNHFBLIT-UHFFFAOYSA-N	412.471	-0.653	30	20	HBED	
C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)NCCn3cnc(C#N)n3)CC2)C1	554291736	FGVXSSNVAZSSQM-HOTGVXAUSA-N	402.503	-0.019	30	20	HBED	
N#Cc1ncn(CCN=c2cc(C(F)(F)F)[nH]c(=NCCn3cnc(C#N)n3)[nH]2)n1	557722258	AICIUPANGXHIJQ-UHFFFAOYSA-N	418.347	-0.510	30	20	HBED	
N#C[C@H]1COCCN1C(=O)CN(CC(=O)N1CCOC[C@H]1C#N)Cc1ccccc1	576742191	CRAKVJAZTRGCQD-KDURUIRLSA-N	411.462	-0.009	30	20	HBED	
C[C@H](NC(=O)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1cccc(C#N)c1	587688139	DNCBAXAANYNVFA-INIZCTEOSA-N	413.478	-0.262	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCC(N3CCC[C@H]3C(N)=O)CC2)cc1	589359387	VMRZEJCOASXMGB-KRWDZBQOSA-N	419.507	-0.223	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CCN2C(=O)NC3(CCCC3)C2=O)CC1	733148984	SCIHRKRNYLPPCG-UHFFFAOYSA-N	403.483	-0.475	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC[C@@H](CNS(C)(=O)=O)C1)c1cc[nH]n1	770834882	PYLCJVYGOJASHC-LBPRGKRZSA-N	415.472	-0.519	30	20	HBED	
C#CCOCCNC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCN(CC)CC2)c1	785163498	FRPXZRARIJWGBU-UHFFFAOYSA-N	422.507	-0.283	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CCC(=O)Nc2ccc3nc(O)[nH]c3n2)CC1	787887336	YVAIXCMOSGNVGY-UHFFFAOYSA-N	413.438	-0.724	30	20	HBED	
N#Cc1cc(C(=O)N2CCO[C@@H]3CN(C(=O)[C@@H]4OC[C@@H]5COCC[C@@H]54)C[C@@H]32)c[nH]1	960271101	XZRZKTQJJGUQJX-OGCZYDBJSA-N	400.435	-0.010	30	20	HBED	
C=CCNC(=O)[C@H](C)S(=O)(=O)c1nnc(N2CCOCC2)n1C[C@H]1CCCO1	1117105824	VHFMCZBQVGJPID-UONOGXRCSA-N	413.500	-0.242	30	20	HBED	
C=CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(=O)(=O)CC)CC1	1120399101	JHDHLNUGZYQCFB-CYBMUJFWSA-N	403.530	-0.162	30	20	HBED	
Cc1cc(F)cc(C#N)c1S(=O)(=O)NCCC(=O)N[C@H]1CCS(=O)(=O)C1	1621650935	LWAOJATVZAVIIF-ZDUSSCGKSA-N	403.457	-0.023	30	20	HBED	
CS(=O)(=O)CCS(=O)(=O)c1ccccc1C(=O)N1CC[C@](O)(CC#N)C1	1627464727	UIPHUOBJBITICS-MRXNPFEDSA-N	400.478	-0.004	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1780243383	LVYHPZLOLGBKFA-ZRHASKPBSA-N	401.423	-0.928	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CC[C@]3(CN(C(=O)CN4CCNC4=N)CCO3)C2)c1	1781961535	GVELIYOTOXUEES-FQEVSTJZSA-N	414.441	-0.019	30	20	HBED	
N#Cc1ccc(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C4=NNC(=O)C4)C[C@@H]32)cc1	1783605649	XMZAVCHVDAZUAJ-BQFCYCMXSA-N	409.446	-0.044	30	20	HBED	
C#CC(=O)N1CCO[C@]2(CCN(C(=O)[C@@H]3C[C@@H](O)CN3C(=O)OC(C)(C)C)C2)C1	1783616239	RUDSSMNZQAXTHJ-QEEYODRMSA-N	407.467	-0.180	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CS(=O)(=O)CC)C[C@@H]21	1784477483	DKAMUMQPQSIYIG-UGUYLWEFSA-N	400.497	-0.561	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#Cc1ccccc1	1795276135	HDZLUSCCSNGTRQ-UKBAYJJMSA-N	415.446	-0.308	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)N(C)C(C)=O	1796455401	GABMTAPGNZBZHW-SCNOPHJPSA-N	409.483	-0.048	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1)C2	1800456049	JMPMWMQLXGYNOD-HGKCTWBKSA-N	420.510	-0.238	30	20	HBED	
CN1CCN(CCC(=O)N[C@H]2CCc3nc(NC(=O)C#CC(=O)O)sc3C2)CC1	1825664495	HOIISNFDIYELGP-ZDUSSCGKSA-N	419.507	-0.219	30	20	HBED	
CN(C)C(=O)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3ccc(C#N)cc3)CCO2)C1	1829902537	SZXDFEJTVHLPAF-NRFANRHFSA-N	414.462	-0.355	30	20	HBED	
CCOc1cnc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cn1	1833436979	UUNUQOSYTLHCEJ-LJQANCHMSA-N	418.406	-0.967	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CN3C(=O)CNC3=O)C2)C1	1840291848	JFAFPNXVCCQWKN-FQEVSTJZSA-N	420.466	-0.812	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCCC12CN(C(=O)c1cc(=O)n3[nH]cnc3n1)C2	1842919714	PPLNFRFOKMBKFN-UHFFFAOYSA-N	412.454	-0.484	30	20	HBED	
Cc1oc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C#N)c1C	11149804	MBQMXKVTWOMWON-UHFFFAOYSA-N	414.378	-0.303	30	20	HBED	
Cc1ccc(S(=O)(=O)N2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)cc1	13104708	FOYPUZULQVPGIO-UHFFFAOYSA-N	403.464	-0.225	30	20	HBED	
C[C@@H]1CCC[C@@H](NC(=O)CN2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)C1	301212920	VZVFELHOVYQJOB-HUUCEWRRSA-N	402.499	-0.227	30	20	HBED	
CC(C)(C)N(CC(N)=O)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	431165246	COSOWEFCTKJOGI-UHFFFAOYSA-N	421.523	-0.023	30	20	HBED	
N#Cc1c(Cl)cccc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	444025086	SBBXNNQSNAMTMB-KGLIPLIRSA-N	419.912	-0.012	30	20	HBED	
C[C@H]1CN(C(=O)Cn2cc(NC(=O)C(=O)N3CCO[C@H](C#N)C3)cn2)C[C@@H](C)O1	475248862	SIWZYXNBPDFFDZ-VNHYZAJKSA-N	404.427	-0.792	30	20	HBED	
N#Cc1ccnc(N2CCN(C(=O)C(=O)Nc3cnn(CC(=O)NC4CC4)c3)CC2)c1	490382570	LHEIWSOKOJUFSB-UHFFFAOYSA-N	422.449	-0.284	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(S(=O)(=O)CC)cc2)CC1	491034960	KRDJZOOBUZGERH-UHFFFAOYSA-N	422.507	-0.135	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	540453821	ILOUMWWZBLAULS-UHFFFAOYSA-N	413.442	-0.908	30	20	HBED	
Cc1cc(NC(=O)CN2CCN(CCS(=O)(=O)c3ccc(C#N)cn3)CC2)no1	554742099	NLOVZBULZPZMPU-UHFFFAOYSA-N	418.479	0.280	30	20	HBED	
CN1CCN(C)[C@H](CNC(=O)C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)C1	588225336	LIAQCXQEJYHKDP-OAHLLOKOSA-N	415.498	-0.566	30	20	HBED	
CCN1C(=O)[C@H]2CN(C(=O)C(=O)Nc3ccccc3-n3cnc(C#N)n3)CCN2C1=O	589407954	NZZLGMVQDHMUKM-CQSZACIVSA-N	422.405	-0.428	30	20	HBED	
Cn1c(NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c(C#N)c(=O)n(C)c1=O	589803954	RXTMZRJZWBSODW-UHFFFAOYSA-N	422.423	-0.209	30	20	HBED	
Cn1c(N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(C#N)c(=O)n(C)c1=O	589804748	BQRQQBBWWNZGAF-UHFFFAOYSA-N	414.447	-0.662	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C)s2)c(=O)n1CC(N)=O	608912702	ZZWKAHXAUIZYLR-UHFFFAOYSA-N	406.489	-0.969	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)C2CN(CC(=O)NCCC#N)C2)CC1	748824113	HHYBNQALSKBXMS-UHFFFAOYSA-N	415.516	-0.417	30	20	HBED	
COCCN(C)S(=O)(=O)[C@H]1CCCN(C(=O)C(=O)Nc2cnn(CC#N)c2)C1	753989228	QJAWHCHMNJTSHG-AWEZNQCLSA-N	412.472	-0.756	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCCC)sc(=Cc2cnn(CCOC)c2)c1=O	758079254	IAIMQWBXTOEZLW-UHFFFAOYSA-N	413.503	-0.195	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCCN(C)S(=O)(=O)N(C)C	766351625	DDXCDLZKQAJFKQ-LBPRGKRZSA-N	418.497	-0.494	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2ccc([N+](=O)[O-])cc2F)c(=O)n1CCOC	777940580	LADZUVCWICJVFS-UHFFFAOYSA-N	406.395	-0.147	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)NCC(=O)NC2CC2)cc1	918249335	HVGUYGHJRDUSDP-JCMHNJIXSA-N	421.479	-0.167	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CC1([S@@](C)=O)CC1	1288869904	LODSRTDGPMNKAK-GAEICERVSA-N	416.529	-0.472	30	20	HBED	
CC(C)NC(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1	1303430580	XZDKKLJJZYSSAS-KBPBESRZSA-N	410.500	-0.176	30	20	HBED	
Cc1cc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCO[C@H](C#N)C2)n(C)n1	1511658796	UTYLZODEAIDIGB-TZMCWYRMSA-N	408.488	-0.293	30	20	HBED	
CNS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@](F)(C#N)C1	1618844964	PRRHOBXBEMCOLU-RISCZKNCSA-N	420.492	-0.829	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)S)C[C@@H]21	1784444949	RSFADUAHYYTPCE-QMVSFRDZSA-N	407.558	-0.388	30	20	HBED	
C=CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CNCP(=O)(O)O)C[C@@H]21	1784500954	GBJALLHJYAWOPE-QPSCCSFWSA-N	419.415	-0.718	30	20	HBED	
NC(=O)CCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C[C@@H]21	1790851972	IDKXRKCFCWNMIN-UVPRUDIVSA-N	410.471	-0.239	30	20	HBED	
COc1ccc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)COCCO)C3)c(C#N)c1	1799238751	YTABSWMXTOPOFN-UPHUGPLXSA-N	417.462	-0.292	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCc3sccc3C1)C2	1800773049	DHTNCUXYVHWPBT-YVWYUNDQSA-N	417.487	-0.216	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCn1ccnn1	1801390289	BYVJJXCRFCVAJL-KQORHLAWSA-N	402.455	-0.884	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1831340280	JQEXTIKGZDPRCV-SFHVURJKSA-N	424.479	-0.609	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(=O)c3cccn3C)C2)C1	1831401774	FLQLXZWUAJSDCN-KKSFZXQISA-N	417.462	-0.298	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cccc(O)n3)CCO2)C1	1834186945	DWWNHMXDFWTREB-YWZLYKJASA-N	403.435	-0.105	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)ncn3)C2)C1	1837392605	FSDRDOVKCWXGPO-FOIQADDNSA-N	420.466	-0.175	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@H](O)N2CCOCC2)CCO3)C1	1837512835	VQLVOTFOKKZEJU-ICSRJNTNSA-N	409.483	-0.940	30	20	HBED	
CN(C)C(=O)NCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840811284	GSAMQBUITDKPDZ-IBGZPJMESA-N	407.471	-0.592	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCCC12CN(C(=O)c1cc(=O)n3[nH]cnc3n1)C2	1844236587	WPHJPMAUEOZUAL-ZDUSSCGKSA-N	400.439	-0.192	30	20	HBED	
C#CCNC(=O)COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1	7153290	WZLTYKGEOBHWDE-OCCSQVGLSA-N	400.840	-0.244	30	20	HBED	
CNC(=O)CN1CCC(NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1	25235117	CETUCNPQKAMMLM-UHFFFAOYSA-N	407.496	-0.495	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)Nc2cccn(CC(=O)OCC)c2=O)C1=O	440235058	BOIPNBLAVYGHLD-AWEZNQCLSA-N	404.423	-0.405	30	20	HBED	
C[C@@H]1CN(C(=O)Cn2cc(NC(=O)C(=O)N3CCO[C@H](C#N)C3)cn2)C[C@@H](C)O1	475248861	SIWZYXNBPDFFDZ-UMVBOHGHSA-N	404.427	-0.792	30	20	HBED	
N#Cc1ccc(N2CCN(CC(=O)NC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)c(F)c1	514004605	OELNDAKYNMLZKM-AWEZNQCLSA-N	423.470	-0.168	30	20	HBED	
COc1ccc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(C)c2=O)cc1F	514918435	IVVXXELMZFPEHX-UHFFFAOYSA-N	403.435	-0.044	30	20	HBED	
COc1ccc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CC(N)=O)c2=O)cc1F	608911085	ISVPNOWFAYRKOU-UHFFFAOYSA-N	418.450	-0.430	30	20	HBED	
CNS(=O)(=O)c1ccc2c(c1)N(C(=O)C(=O)NC1CCN(CC#N)CC1)CC2	610377881	JUUWXNWLNUXCKT-UHFFFAOYSA-N	405.480	-0.412	30	20	HBED	
C[C@H](CC(=O)N1CCC[C@@H](S(N)(=O)=O)C1)/N=C1/NS(=O)(=O)c2ccccc21	743325278	WNQPWUNTRHDBRC-VXGBXAGGSA-N	414.509	-0.217	30	20	HBED	
C[C@@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)Nc1ccccc1C#N	754803316	INNRYBAUJXAOLQ-LLVKDONJSA-N	410.390	-0.124	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(Cc2nnc3n(C)c(=O)c4sccc4n23)CC1	761027830	AMYALQYTOYZJNU-UHFFFAOYSA-N	421.508	-0.772	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)NC2(C(N)=O)CC2)c1	807047969	AUYRRQUTBKNYEF-BKUYFWCQSA-N	407.452	-0.428	30	20	HBED	
C#CCn1ccc(CN(CCOC)C(=O)C(=O)NCC2(N3CCOCC3)CC2)n1	809844321	TVEFKUNWPJCBAM-UHFFFAOYSA-N	403.483	-0.528	30	20	HBED	
CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cnn(CC(F)F)c2)c1=O	814250254	KCUBPRXOWPLDRM-UHFFFAOYSA-N	423.445	-0.247	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)Nc2ccccc2SCC(N)=O)CC1	1326751235	SDHAFCWLISIDBH-UHFFFAOYSA-N	403.508	-0.431	30	20	HBED	
CN(C)S(=O)(=O)c1ccc(C(=O)[C@@H](C#N)C(=O)N2CCS(=O)(=O)CC2)cc1	1346025735	BBLQSCBACOTAOJ-CQSZACIVSA-N	413.477	-0.484	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1CC(=O)NCC(F)F	1611686650	JXPWDNDNOZYSQT-XPTSAGLGSA-N	423.421	-0.288	30	20	HBED	
CCS(=O)(=O)NCCn1c([C@H]2CCOC2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1617395961	OYNCHPOGSVGLSR-HOCLYGCPSA-N	423.543	-0.102	30	20	HBED	
CN(C)C(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1747540320	NSYKFOMRPAEZMD-OAHLLOKOSA-N	400.487	-0.221	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1C[C@]1(O)CCOC1	1761482938	PJZYHGPGHRSTQO-NILFDRSVSA-N	402.452	-0.518	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(CCN(C(=O)CCN3CCOC3=O)C2)C1	1778161000	QJSWVJMUVRACST-FQEVSTJZSA-N	421.498	-0.060	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](O)N3CCOCC3)C2)C1	1779086044	CILIXMRGSGIEIH-QUCCMNQESA-N	411.499	-0.550	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)c3cc(=O)ccn3C)C2)C1	1780098852	JYXCSUYGSDDDKF-NYPGBQQYSA-N	414.462	-0.313	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1784119321	VWXIVTNDEPIZCG-AUUYWEPGSA-N	406.439	-0.458	30	20	HBED	
C[C@@H](C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1)n1cccc1C=O	1791076184	XUHDLOOXQPKGDA-OTRWWLKZSA-N	401.419	-0.071	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCNC(=O)c1ccc[nH]1	1794033256	IYDXRAKGXOLZHV-GGXPGOJBSA-N	416.478	-0.238	30	20	HBED	
CN[C@H](CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc(C#N)cc1)C2)C(=O)O	1795643310	FWWYATKJYGWDFV-KYHPRHEASA-N	400.435	-0.176	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1(O)CCCCC1	1797783820	NTDFWCUEXSPDNZ-RMRDIRSESA-N	405.495	-0.201	30	20	HBED	
Cc1cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)ncc1[N+](=O)[O-]	1800778405	TXTKQPKKDNMKOB-DPIQGUFMSA-N	402.363	-0.411	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1810238893	KNJXVAMDBUWBCB-QIIPPGSGSA-N	415.450	-0.117	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](O)C(C)(C)C)C2)C1	1829762275	CCGYZDQJYGGPFU-GHEZXOPTSA-N	423.510	-0.292	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCOC[C@]2(C1)CN(C(=O)C1CC(O)C1)CCO2	1830584344	KLRVEEDZSQUDSU-YJFIUALNSA-N	405.451	-0.074	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCCCC3)C2)C1	1831391091	GOOKLKVGBURMFP-RXVVDRJESA-N	407.511	-0.033	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3csc(N)n3)C2)C1	1831392863	HKDVNXPDGVEXAL-UGSOOPFHSA-N	408.480	-0.166	30	20	HBED	
CC(=O)NCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](S)C(C)C)CCO2	1831498246	MHSMQNGYPPGDRA-SJLPKXTDSA-N	401.529	-0.077	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)CC(N)=O)CCO2)C1	1831603514	GJRVHVCXOSNEJD-QEEYODRMSA-N	411.499	-0.473	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)C[C@@H](NC)C(=O)O)C2)C1	1832451762	LLOCDSRAVKMRBN-RDTXWAMCSA-N	415.512	-0.575	30	20	HBED	
CC(C)(C#N)C(=O)N1CCC(N2CCC(NC(=O)CC[C@@H](N)C(N)=O)CC2)CC1	1834731861	BWOSPAJEIAMWQP-MRXNPFEDSA-N	406.531	-0.299	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCC(=O)OC)CCO2)C1	1834853453	AGZFNHQCYKSJBL-MGPUTAFESA-N	412.483	-0.031	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3csc(N)n3)CCO2)C1	1835789563	NFJFFSAYENDEGE-ACJLOTCBSA-N	408.480	-0.166	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@@]2(C1)CN(C(=O)Cn1nccn1)CCO2	1839237284	ZSKMOXXRGSHVER-VVJWVBNBSA-N	419.486	-0.794	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3n[nH]c(C4CC4)c3F)C2)C1	1840041202	YBLDPSUSGCLBML-LJQANCHMSA-N	420.397	-0.416	30	20	HBED	
CCn1nc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1C	1840042352	PHIUYMHZEKHXLE-LJQANCHMSA-N	404.423	-0.631	30	20	HBED	
COc1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)ccc1F	1840683054	UUIIFQWGKOFFGG-HXUWFJFHSA-N	420.393	-0.008	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCCC12CN(C(=O)c1cc(=O)n3[nH]nnc3n1)C2	1845252883	BTYAVLTXEGRXLT-LLVKDONJSA-N	402.415	-0.570	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)N(C)CCC#N)CC2)C[C@H](C)O1	106051508	LPBBDZPHOMIYOS-KBPBESRZSA-N	409.534	-0.952	30	20	HBED	
C[C@@H](C#N)CN(C)S(=O)(=O)N(CCCN1CCOCC1)[C@H]1CCS(=O)(=O)C1	409550601	AQEBZXVWCASYIK-HOTGVXAUSA-N	422.573	-0.466	30	20	HBED	
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CCN(Cc2nc(COC)no2)CC1	430537553	HFZCUMALNJFSPV-YOEHRIQHSA-N	407.471	-0.042	30	20	HBED	
N#Cc1ccc(N2CC[C@@H](N3CCN(C(=O)CN4C(=O)CCC4=O)CC3)C2=O)cc1	436215608	DNYYMZWTZSZKAB-QGZVFWFLSA-N	409.446	-0.043	30	20	HBED	
N#Cc1ccc(OC[C@H](O)CN2CCN(C(=O)CN3C(=O)CCC3=O)CC2)cc1	519189007	HGUJTXQNCDXWKX-MRXNPFEDSA-N	400.435	-0.409	30	20	HBED	
CC(C)NC(=O)C(=O)N1CCN(C(=O)C(=O)Nc2nn(C(C)C)cc2C#N)CC1	539180361	AANRKHIFOGTBQH-UHFFFAOYSA-N	403.443	-0.530	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2cccc(C(=O)N(C)CC(N)=O)c2)C1=O	557201933	GMSHEJUNPCJEEA-UHFFFAOYSA-N	401.379	-0.841	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCc2cn3c(n2)CCCC3)CC1	559930657	FIRXMEHRVXMXBC-UHFFFAOYSA-N	402.499	-0.676	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)NCC(F)(F)F)c1	729383136	VEKLSBUJGDAUCN-UHFFFAOYSA-N	422.341	-0.232	30	20	HBED	
N#Cc1c(F)cccc1S(=O)(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	741157590	CXXYYBVZUCWRKY-UHFFFAOYSA-N	410.427	-0.611	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(N2CCCC2=O)cc1	771888648	FDPWJFZHQSZBQA-UHFFFAOYSA-N	419.463	-0.087	30	20	HBED	
CN1CCN(CC2CN(C(=O)CC/N=C3/NS(=O)(=O)c4ccccc43)C2)CC1	1117723802	NHMMFANNLWTOHO-UHFFFAOYSA-N	405.524	-0.179	30	20	HBED	
Cc1nc(O)c(C#N)c(C)c1CCC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1	1318126197	YWNDPTFOJNUMQW-DLBZAZTESA-N	422.507	-0.490	30	20	HBED	
CS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1505144856	MVLYOOZIVVVTED-UONOGXRCSA-N	407.500	-0.550	30	20	HBED	
C[C@@H](CC#N)N(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC(=O)N1CCOCC1	1761363208	LNSOUFKIWKJLNT-KBPBESRZSA-N	410.500	-0.223	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](C)ON=C(C)C)C2)C1	1781397220	UQCJWAHMSURTOQ-HBUWYVDXSA-N	414.459	-0.318	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCOCC3)C[C@@H]21	1783531264	LZUHTWDJFGXIMR-MHBWLJGSSA-N	420.510	-0.843	30	20	HBED	
Cc1cc(C)n2ncc(C(=O)N3CCO[C@]4(CCN(C(=O)C#CC(=O)O)C4)C3)c2n1	1783562032	YYINCTLLKHLHJN-FQEVSTJZSA-N	411.418	-0.122	30	20	HBED	
COC(=O)[C@@H]1CCC[C@@H](C(=O)N2CC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)C1	1783865541	CFBMQDNVAWQCCD-STXHMFSFSA-N	406.435	-0.116	30	20	HBED	
N#CC1(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CN4CCS(=O)(=O)CC4)[C@H]3C2)CC1	1785035522	PNCUWODMFONSFN-JYJNAYRXSA-N	424.523	-1.000	30	20	HBED	
C=C(C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)C[C@@H]21)C(F)(F)F	1790880170	LNEXWUUWLZNIOQ-BJDJZHNGSA-N	418.372	-0.317	30	20	HBED	
CS(=O)(=O)N1CCC(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC2CC2)C3)CC1	1797137325	XQZRGPIAFXYYHU-IZZQQSIFSA-N	423.535	-0.339	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CNC(=O)C1)C2	1797783771	IUJDHRJFTCSLFQ-GGXPGOJBSA-N	403.479	-0.589	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2)c1ccnnc1O	1798384261	SBYFCTGZAGRRKZ-JWVHQRHASA-N	402.455	-0.143	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C#N)c[nH]1	1798695162	SSYCGJXVYVAJFT-OESLAJAZSA-N	404.423	-0.295	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](CC)NC(N)=O)C2	1799305218	VOJZKHYXLLPGQM-FQLMCAECSA-N	410.471	-0.468	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CCNC(=O)C1	1801064755	CDUWFINETLVDDO-PNBKFKSVSA-N	405.499	-0.616	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1CCC(O)CC1	1801130312	FTCFXUWIRYCWTA-JJNSPDDWSA-N	405.495	-0.015	30	20	HBED	
CCNC(=S)NCC(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812333091	KKEWBFLGSMYWEW-KDOFPFPSSA-N	417.491	-0.341	30	20	HBED	
CC(C)[C@@H](O)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1830864366	REKYZRKMCQTYFW-OXQOHEQNSA-N	410.515	-0.258	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)n3ccnc3)CCO2)C1	1830973016	QGRBXHLFWCWBKN-SQGPQFPESA-N	404.467	-0.061	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)COCCOC)C2)C1	1831424082	CRCVQYXHGVESQQ-APWZRJJASA-N	400.472	-0.303	30	20	HBED	
Cc1noc(C)c1CCC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1833068641	NFGFJPYXLCMMBE-FQEVSTJZSA-N	419.434	-0.232	30	20	HBED	
COc1ccc(CC(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cc1	1835071469	KKYYEEXEUFFELZ-NRFANRHFSA-N	416.430	-0.218	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3C=CCN3)CCO2)C1	1836477900	QHWJWNASWVURKM-OXJNMPFZSA-N	405.499	-0.747	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CS(C)(=O)=O)C2)C1	1837396455	DCAHQPQYLWBUGW-KBXCAEBGSA-N	418.512	-0.940	30	20	HBED	
CC[C@H](NC)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837441791	GLVIMIZDKCWHGI-NXOUIPOBSA-N	409.531	-0.088	30	20	HBED	
CN(C)c1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1	1838925250	KOLPVAVUFQZFOH-OAQYLSRUSA-N	415.446	-0.089	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cncn3)C2)C1	1839224806	PHPGJEISNWHJFG-YJBOKZPZSA-N	408.459	-0.465	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3nccn3)CCO2)C1	1839235622	DNWBTPBAPYKJHL-LJQANCHMSA-N	419.486	-0.984	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1840182986	NILZKTIAAUDUTP-AZUAARDMSA-N	423.466	-0.248	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc(CO)c(F)c1)CCO2	1840783778	ARMOIFLDBMBKKQ-HXUWFJFHSA-N	420.393	-0.524	30	20	HBED	
C#CCNC(=O)COC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	7485745	IVGBTZBOASHRFD-UHFFFAOYSA-N	421.475	-0.408	30	20	HBED	
N#Cc1ccc(C[C@H](C#N)C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1	471627529	MXZUWCPHEHRUDJ-GOSISDBHSA-N	409.446	-0.230	30	20	HBED	
Cc1nn(C)c(N2CCN([C@@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)CC2)c1C#N	472153827	JWVBBSOAPARQSL-LSDHHAIUSA-N	408.528	-0.244	30	20	HBED	
COC(=O)CCN1CC[C@H](NC(=O)c2ccc(C)c(S(=O)(=O)NCC#N)c2)C1=O	501371169	KTHOUZKTZOKBJE-AWEZNQCLSA-N	422.463	-0.309	30	20	HBED	
COC(=O)c1cc(NC(=O)C(=O)NCCn2cnc(C#N)n2)c(OC)c(OC)c1	508363213	NECAWFDUJSIAMT-UHFFFAOYSA-N	402.367	-0.292	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC[C@@H](S(N)(=O)=O)C1	534851090	MIKPISJHHZAADJ-SMDDNHRTSA-N	400.482	-0.495	30	20	HBED	
CN(C)C(=O)C1(CNC(=O)C(=O)N(C)CCCc2[nH]nc(N)c2C#N)CCCC1	554196063	ZEMAPYKPANSYSB-UHFFFAOYSA-N	403.487	0.019	30	20	HBED	
CCOCCS(=O)(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	562913437	XNXIWOWZDMCWOD-MRXNPFEDSA-N	408.480	-0.269	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@@H]2CCCN2S(=O)(=O)CCCC)CC1	734126892	IKBXKEJHNWITRT-KRWDZBQOSA-N	412.556	-0.136	30	20	HBED	
CNC(=O)[C@@H](C)NC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1	752135609	CDPUSPHVLMHPOZ-PZWTZLACSA-N	409.468	-0.311	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CN2C(=O)NC3(C[C@H](C)C[C@@H](C)C3)C2=O)CC1	756978159	QPWXNZUHDKGCSU-HZPDHXFCSA-N	417.510	-0.373	30	20	HBED	
C#CCN1CCN(S(=O)(=O)c2ccc(OC)c([C@@]3(C)NC(=O)NC3=O)c2)CC1	767309264	QJLVXAYYDSOCFF-GOSISDBHSA-N	406.464	-0.311	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2ccc(O)c(Br)c2)c(=O)n(C)c1=O	771897519	OTIKJLQBEHYTHQ-UHFFFAOYSA-N	417.241	-0.136	30	20	HBED	
CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	792637477	GPUDNQURJZEYFZ-BUXKBTBVSA-N	418.454	-0.190	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)N[C@@H](CS(=O)(=O)N(C)C)C(F)(F)F)CC1	805766636	ASYJKHBEOZAUFO-LBPRGKRZSA-N	412.434	-0.020	30	20	HBED	
C[C@@H](NC(=O)COC(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N(C)C	918819280	NGZKGGYOAPFNBD-GFCCVEGCSA-N	424.479	-0.359	30	20	HBED	
N#CCc1ccc(OC[C@H](O)CN2CCN([C@@H]3CS(=O)(=O)C[C@@H]3O)CC2)cc1	1261636965	CILSBWYRQNJHGP-QRQLOZEOSA-N	409.508	-0.732	30	20	HBED	
N#Cc1ccc(N2C[C@H](C(=O)N3CCC[C@@H](CNS(N)(=O)=O)C3)CC2=O)cc1	1319016046	IEUFENCBIRQLBP-LSDHHAIUSA-N	405.480	-0.057	30	20	HBED	
CCn1cc([C@H]2C[S@@](=O)CCN2C(=O)CCn2cc(C#N)c(O)nc2=O)cn1	1626606549	MAVSUSJWGXXJDE-SUMNFNSASA-N	404.452	-0.241	30	20	HBED	
COCC(COC)N1CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1	1639098476	YEJVUWMAKRTGII-UHFFFAOYSA-N	424.523	-0.079	30	20	HBED	
C#CC(=O)N1CCO[C@]2(CCN(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3O)C2)C1	1781113671	FURQTHRQQKBPHY-AUSJPIAWSA-N	407.467	-0.323	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H]1CCC(=O)N1C)CCO2	1781269648	DTQFINGLEGISLM-YWZLYKJASA-N	407.467	-0.054	30	20	HBED	
C[C@@H](CS(C)(=O)=O)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782011277	SUMRNQVGXMZBCU-PMUMKWKESA-N	414.480	-0.731	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC(=O)O)C2	1782207903	BOPLDBBPSZQUHH-UPRAQXHNSA-N	410.423	-0.796	30	20	HBED	
Cc1ccn2c(=O)c(C(=O)N3CCO[C@@]4(CCN(C(=O)C#CC(=O)O)C4)C3)cnc2c1	1783561907	PCCCRXKNFVXBJM-OAQYLSRUSA-N	424.413	-0.466	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@]2(CCN(C(=O)C#CC(=O)O)C2)C1)N1CSCSC1	1783565839	ZYPHOSIKGVUIIS-GUYCJALGSA-N	413.521	-0.053	30	20	HBED	
CNC(=O)CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1n[nH]c3ccc(C#N)cc13)C2	1793285729	MSQMGATXYQWBRF-IVWMJMPLSA-N	410.434	-0.226	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccnc1C(N)=O)C2	1793340598	LZLZNGJUTMWHFS-HGTKMLMNSA-N	400.435	-0.578	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)CS(C)(=O)=O	1793366721	SKCPZHCYEJCJLU-DGXTUMSLSA-N	402.513	-0.152	30	20	HBED	
CC(=O)NC(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795597706	WKAFPEGCXOQSGX-MUJYYYPQSA-N	407.515	-0.227	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNC(=O)N(C)C)C2	1799301948	OMBLDQRMFWEVNU-XOIINTDNSA-N	410.471	-0.643	30	20	HBED	
C=CC[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCN(C(C)=O)CC1)C2	1800489967	DWLONBXONXITSX-BOLBYERCSA-N	406.527	-0.048	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(-c3ccncc3)[nH]n1)C2	1800777792	CDUDRKXBESOHCM-HBCWATKFSA-N	409.402	-0.237	30	20	HBED	
COC(=O)[C@H]1CC=CC[C@H]1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1800960345	GICGZZZUDSMDPR-FQRJBHLQSA-N	404.419	-0.581	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)n1cnnn1	1801438814	CLKJMSZKEPIWJF-AYDFFVQHSA-N	406.443	-0.667	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cccnc1Cl)CCO2	1829500779	GQGBNAZONAMYIC-SFHVURJKSA-N	407.810	-0.107	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3nccnc3OC)C2)C1	1831388373	XUDBPKBPLMLWDD-YWZLYKJASA-N	418.450	-0.407	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCC(=O)N3)C2)C1	1831406463	QLWMRVDVMYVOCB-UZLBHIALSA-N	409.483	-0.296	30	20	HBED	
C#CCCC(=O)N1CCC(N2CCC(NC(=O)C[C@H]3NC(=O)NC3=O)CC2)CC1	1833764682	JTLUZKOAAXHKJO-MRXNPFEDSA-N	403.483	-0.431	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H](N)CN)C3)C2)c1Cl	1838596480	YXJXEHCLYONASY-KXBFYZLASA-N	421.885	-0.432	30	20	HBED	
COc1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1	1838929334	JTAIBKLNPLTFFW-FQEVSTJZSA-N	402.403	-0.147	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)c1ccccn1	1840043999	HHEVGYUXYUBYFI-MGPUTAFESA-N	401.419	-0.271	30	20	HBED	
C[C@H](Cc1ccccn1)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044203	PWPRGTXVABPRPL-IERDGZPVSA-N	415.446	-0.195	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)CCCn3ccnc3)C2)C1	1840044473	YKSJPRBMNSOKNQ-IBGZPJMESA-N	404.423	-0.792	30	20	HBED	
C[C@@H](Oc1cccnc1)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840454560	JQSAJMLHWJAWBK-QRWLVFNGSA-N	417.418	-0.607	30	20	HBED	
O=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)/C=N/N4CCCCC4)C3)C2)C1	1840833269	UHXHJJXDARTSLH-JLDPKJTDSA-N	406.483	-0.106	30	20	HBED	
N#Cc1ccc(CCC(=O)N2CCCC23CN(C(=O)CN(CCO)CCO)C3)cc1	1841007324	VSZZIIRRDYGNHM-UHFFFAOYSA-N	414.506	-0.019	30	20	HBED	
CCN(CCC#N)S(=O)(=O)NC[C@H](NS(=O)(=O)N(CC)CCC#N)C1CC1	409587595	QZMLSDKQOGUTIE-HNNXBMFYSA-N	420.561	-0.095	30	20	HBED	
N#Cc1c(F)cccc1C(=O)N1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	427468899	HVMDTWJPNIBBKD-CYBMUJFWSA-N	408.455	-0.242	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N(C)CC(=O)N1CCOCC1	437167498	BQTOPVKDEGDRMX-UHFFFAOYSA-N	411.422	-0.297	30	20	HBED	
N#Cc1ccc(Cn2cnc(NC(=O)C(=O)N3CC(=O)N[C@@H]4CCCC[C@@H]43)n2)cc1	439224235	PNPPILOYCNSEOW-CVEARBPZSA-N	407.434	0.406	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)N3CC[C@H](S(N)(=O)=O)C3)n2)c(Cl)c1	440299877	ZXDCSGWXWAFBFK-NSHDSACASA-N	422.854	0.225	30	20	HBED	
C=CCCOCCNC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	535285886	KFQIYWYKNLZSEM-UHFFFAOYSA-N	424.479	-0.546	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccc([C@]3(C)NC(=O)NC3=O)cc2)C1=O	586840182	AYZBYWAPEQIPGJ-IBGZPJMESA-N	413.390	-0.666	30	20	HBED	
Cn1c(N)c(C(=O)COC(=O)[C@@H]2CCCN2c2ccc(C#N)cc2)c(=O)n(C)c1=O	728348502	OVTSHSSILMZEGH-AWEZNQCLSA-N	411.418	-0.067	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)NCc2ccc(NC(=O)OC)cc2)CC1	728570836	NXNRWBWDVXJRMY-UHFFFAOYSA-N	401.467	-0.152	30	20	HBED	
CC[C@H](C)C(=O)C(C#N)=c1sc(=Cc2cnn(CCOC)c2)c(=O)n1CC(N)=O	743727566	BDXMZVOFQBTOPH-LBPRGKRZSA-N	417.491	-0.644	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@@H](C)C(=O)N2CCN(c3ccccn3)CC2)CC1	761028807	KJKBJUJMGMWRNR-KRWDZBQOSA-N	420.539	-0.796	30	20	HBED	
COc1ncc(C(C)=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1Cl	789036589	FCSBJPSSWNVWQC-UHFFFAOYSA-N	401.832	-0.157	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CC[C@]2(C1)CN(C(=O)[C@@H]1C[C@H](O)CN1)CCO2	1779107130	YGYMHBPJWBIBTI-KVOWUSGGSA-N	410.471	-0.932	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1)n1cnnn1	1779141131	PNPTZUCKZATQAC-SENNIOROSA-N	401.427	-0.224	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)c3nccnc3C(N)=O)C2)C1	1779876574	GKQYSGOOHCMTQI-YJYMSZOUSA-N	418.454	-0.180	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@@]2(CN(C(=O)[C@@H](O)N3CCOCC3)CCO2)C1	1783197446	KLBBMBVRSIWDHF-RHSMWYFYSA-N	403.426	-0.322	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H]1CC[C@@H]3CCC(=O)N3C1)CCO2	1783565831	QTQQNHOIMQGMFH-SXGZJXTBSA-N	403.435	-0.695	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1CC1	1793259285	UMDUQGIBAMXBMF-DFGXFYAUSA-N	421.494	-0.125	30	20	HBED	
C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(O)O)C2	1793592204	ARWANFYRVOXPHY-XJFOESAGSA-N	413.471	-0.644	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(=O)n2[nH]cnc2n1	1795727299	ZHNYMDURPPOOAT-JFILPPLUSA-N	416.438	-0.788	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C)COC1)CCO2	1830024445	CRQIYKMIHDLOEA-FBQMEGEOSA-N	407.467	-0.662	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)n3cncn3)C2)C1	1831402728	PXNFDHMEBBQTMQ-GPMSIDNRSA-N	405.455	-0.666	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)CNC(=O)OC)CC2)CC1	1833468763	FJIWUDXSUZXQDV-HNNXBMFYSA-N	408.499	-0.048	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C)n(C)n3)CCO2)C1	1834115603	WSRZUEAHHHTDAU-OXQOHEQNSA-N	404.467	-0.163	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cnc(O)nc4O)C3)C2)CC1	1835342028	IJVGAYWEYLCQDA-GOSISDBHSA-N	403.395	-0.738	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)COCCOC)C2)C1	1837397731	SPSPVQIAOVEFAP-OXJNMPFZSA-N	414.499	-0.321	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)CC(N)=O)C2)C1	1839222923	FFKNMLVRNCEWRU-KHYOSLBOSA-N	412.487	-0.245	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CS(C)(=O)=O)C2)C1	1839223651	CAFAOJADAAABLM-RHSMWYFYSA-N	419.500	-0.712	30	20	HBED	
C[C@H](C#N)c1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C(O)O)C3)C2)c1	1840712628	OGNIERUEUAFGMK-VLIAUNLRSA-N	403.435	-0.306	30	20	HBED	
C#CCCC(=O)N1CCCC12CN(C(=O)Cn1cnc3c1c(=O)n(C)c(=O)n3C)C2	1846997017	VUCUPOQFPIIOMU-UHFFFAOYSA-N	412.450	-0.950	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC[C@@H]2COc3ccccc3O2)c1=O	7394588	ZZNBRNRTRDOQBU-CQSZACIVSA-N	414.418	-0.500	30	20	HBED	
Cn1cc(N2CCN(C(=O)C(=O)Nc3cnn(-c4ncccc4C#N)c3)CC2=O)cn1	460724457	IJDDDTIBXKMKGK-UHFFFAOYSA-N	419.405	-0.314	30	20	HBED	
COC(=O)[C@H](NC(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1)c1ccn(C)n1	470755787	MVMUHSMYQVOCJT-XHDPSFHLSA-N	405.436	-0.011	30	20	HBED	
C=CCOC[C@H](NC(=O)[C@H](C)NS(=O)(=O)c1c(C)nn(C)c1C)C(=O)OC	481779868	OSTKDXNULCMSGK-AAEUAGOBSA-N	402.473	-0.436	30	20	HBED	
Cc1ccc(C=c2sc(=C(C#N)C(=O)N3CCS(=O)(=O)CC3)n(C)c2=O)s1	488056899	MOHACNSZTFJQEO-UHFFFAOYSA-N	423.541	-0.423	30	20	HBED	
Cc1onc(CC(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)c1C#N	499533055	JKJPDWRDMJBHQO-BETUJISGSA-N	411.484	-0.105	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)[C@H](CCSC)NS(=O)(=O)CC)CC1	503298541	ULPJUJQTZPVBAL-AWEZNQCLSA-N	406.574	-0.506	30	20	HBED	
C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)[C@@H]2CCCO2)CC1	508896260	RMTXGCINUVSQKE-KBPBESRZSA-N	412.516	-0.098	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCO[C@H](C#N)C3)CC2)cc1	557279956	NHWGPGVZWUPMGW-MRXNPFEDSA-N	408.480	-0.248	30	20	HBED	
CN1CCN(C)[C@H](CNC(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	584428948	ZRVADQSJYMVUPV-MSOLQXFVSA-N	412.494	-0.863	30	20	HBED	
CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)CNS(=O)(=O)c1cccc(C#N)c1	589371446	ORXJRGXCWGPQLT-KRWDZBQOSA-N	421.523	-0.105	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)Nc2cc(S(N)(=O)=O)cc(C)c2C)CC1	728573756	UOGZEZYAKWGTBF-UHFFFAOYSA-N	421.523	-0.744	30	20	HBED	
C[C@H](OC(=O)[C@@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1)C(=O)N(C)CCC#N	734038864	SRJPKASQQIWLGI-QWHCGFSZSA-N	422.463	-0.009	30	20	HBED	
Cn1c(N)c(C(=O)CN2CCN(C(=O)OC(C)(C)C)C[C@H]2C#N)c(=O)n(C)c1=O	749653550	BCRODAMKQDYEDX-LLVKDONJSA-N	406.443	-0.706	30	20	HBED	
CNS(=O)(=O)c1cccc2c1CCN(C(=O)C(=O)Nc1cnn(CC#N)c1)C2	793089118	BDOKLBLPBULXOR-UHFFFAOYSA-N	402.436	-0.162	30	20	HBED	
C[C@H](C(=O)NS(=O)(=O)CCS(=O)(=O)c1ccc(F)cc1)n1cnc(C#N)n1	798835317	GKRLPCLQUAUQII-SNVBAGLBSA-N	415.428	-0.230	30	20	HBED	
C[C@@H](O)C(=O)N1CCN(C(=O)CC[C@@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)CC1	1319874993	AUCFDNMENUSLBD-CJNGLKHVSA-N	413.434	-0.185	30	20	HBED	
C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)Cn3cc(C#N)c(O)nc3=O)CC2)C1	1440688079	OTAQBSDJARVYHC-GJZGRUSLSA-N	416.482	-0.531	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)NC2CCN([C@H]3CCOC3=O)CC2)c1	1638509692	FEMVVVYAQXRTHR-INIZCTEOSA-N	406.464	-0.267	30	20	HBED	
CS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1770340495	UGRODNPNXMXPML-HNNXBMFYSA-N	421.527	-0.378	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)C3=NN(C)C(=O)CC3)CCO2)C1	1778968885	XHLWSWIFXUTZFL-FOIQADDNSA-N	406.483	-0.002	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(CN(C(=O)Cn3ccncc3=O)CCO2)C1	1781271128	AGOUOBVQOHAOLY-FQEVSTJZSA-N	418.450	-0.417	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)CC(N)=O)C[C@@H]21	1783529733	XUAISBCFANLDOL-JQCNWOQKSA-N	406.483	-0.664	30	20	HBED	
CN[C@H](CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(C#N)c[nH]3)C[C@@H]21)C(=O)O	1786898854	RUKSHDZGJVIMKS-UGQVUOCMSA-N	403.439	-0.458	30	20	HBED	
C#CCCCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](O)N3CCOCC3)[C@H]2C1	1788653955	GODODQPCUAPHHO-NTLWEQJWSA-N	407.511	-0.190	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccnn1CCOC	1796585162	HVUWJZKUIQPBSC-CUSZFKRNSA-N	404.467	-0.229	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CNC(=O)O1)C2	1797780744	JTOMROKOAGQWIF-IVSAIRAKSA-N	405.451	-0.617	30	20	HBED	
N#Cc1cccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@H](O)N2CCOCC2)C3)c1	1798861700	MWBDPXHUZULHJP-DMUMMCEESA-N	414.462	-0.588	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnc3snnc3c1)C2	1800778030	SLLDKSXJELFATC-QHBPRCKVSA-N	401.404	-0.623	30	20	HBED	
N#CCC(=O)N1CC[C@@H](CNC(=O)c2cc(=O)n3[nH]nnc3n2)[C@H]1c1cccnc1	1807942476	JLVKOENIJCDCIW-BLLLJJGKSA-N	407.394	-0.559	30	20	HBED	
CCNC(=S)NCC(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812880556	PKQHLMUVHYISST-KBXCAEBGSA-N	417.491	-0.341	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)CNCP(=O)(O)O)C3)C2)C1	1829666737	LQQRAADHUUJVPK-KRWDZBQOSA-N	417.399	-0.866	30	20	HBED	
Cc1cccc(/C=C/C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)n1	1829728317	JWBMTRADHUKCED-YAQIIAKESA-N	413.430	-0.052	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C)COC3)C2)C1	1829762729	PHHNJXKNQZJXTI-FBQMEGEOSA-N	407.467	-0.662	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CCC(=O)N3)CCO2)C1	1835118505	FXCBIBCKFRRWIS-MGPUTAFESA-N	421.498	-0.997	30	20	HBED	
O=C1CN(CC(=O)N2CCC(OC3CCN(C(=O)C#CC4CC4)CC3)CC2)C(=O)N1	1836822868	BNDWXNWSOFAOTF-UHFFFAOYSA-N	416.478	-0.050	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@H]4CCC(=O)N4)C3)C2)cc1	1838949916	CSDXIVWAEIPFQG-UTKZUKDTSA-N	412.446	-0.093	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)S)C2)C1)N1CCN(C)CC1	1839105822	FAVADTZRGJATDW-FCEWJHQRSA-N	414.572	-0.603	30	20	HBED	
C=CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(N3CCN(C)CC3)CC1)CCO2	1839108971	VTWNKJNBLUQLCP-HXUWFJFHSA-N	406.527	-0.201	30	20	HBED	
C=CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](O)NC(=O)OC(C)(C)C)CCO2	1839388420	QIVFMDGKGUZNMP-BEFAXECRSA-N	413.471	-0.138	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc4[nH]ccc4n3)C2)C1	1840042437	VQFWLKCDVQLMFA-FQEVSTJZSA-N	412.402	-0.279	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(CO)c(F)c3)C2)C1	1840045220	YBLNPEJZJCWIQT-FQEVSTJZSA-N	420.393	-0.524	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC12CN(C(=O)[C@@H]1[C@@H](O)CCN1Cc1ccccc1)C2	1846196752	KOGRYTPVHYYGRP-PXNSSMCTSA-N	411.458	-0.087	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCC1CN(S(C)(=O)=O)C1	428164874	XOFVNUAOCCPRRX-LLVKDONJSA-N	400.482	-0.767	30	20	HBED	
Cn1c(=O)c2ccn(CC(=O)N3CC[C@@H](Oc4ccc(C#N)cn4)C3)c2n(C)c1=O	552900823	MHIFIWXWNGVQKP-CQSZACIVSA-N	408.418	-0.015	30	20	HBED	
N#Cc1cncn(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1=O	565391774	ZUKZYOPAXSHJHE-UHFFFAOYSA-N	405.411	-0.213	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccc(S(=O)(=O)NC)s2)C1=O	623214592	DRTIMXXIVGBOLQ-UHFFFAOYSA-N	400.438	-0.751	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)O[C@H](C(N)=O)c2ccc(C#N)cc2)n(C)c1=O	734566868	HJYQSGLCFKAITB-HNNXBMFYSA-N	410.390	-0.535	30	20	HBED	
C[C@H](CC(=O)NCC(C)(C)NS(C)(=O)=O)/N=C1/NS(=O)(=O)c2ccccc21	742657554	WBFOHYJYQMBORL-LLVKDONJSA-N	416.525	-0.052	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCC(=O)N[C@@H](C)C(=O)N(C)C	767638920	YGYDDZZCNFQJOS-RYUDHWBXSA-N	410.452	-0.639	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)C(=O)Nc1ccc(CC(=O)N2CCOCC2)cc1	783348301	XDOLGMWVJZPDIZ-UHFFFAOYSA-N	423.491	-0.257	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)Nc3ccc(-n4nccn4)nc3)CC2)c1C#N	788339790	PPMVYNQLJQRHMK-UHFFFAOYSA-N	420.437	-0.137	30	20	HBED	
CN(C)c1c(C=NNc2ccc(S(=O)(=O)NC3CC3)cn2)c(=O)n(C)c(=O)n1C	807962770	ONIPLNZKPHRPFA-UHFFFAOYSA-N	421.483	-0.568	30	20	HBED	
CN(CC(=O)[C@@H](C#N)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)S(C)(=O)=O	917012698	BQTUHDQPBGEUJU-OAHLLOKOSA-N	423.451	-0.156	30	20	HBED	
COC[C@H](Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](C#N)C1)OC	1504578422	IQBDOYNRWDIDOZ-AGIUHOORSA-N	402.477	-0.722	30	20	HBED	
CCS(=O)(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N(C)C[C@@H](C)C#N	1710872544	YEYLSPQTZGIDQI-NWDGAFQWSA-N	406.534	-0.081	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1778844691	JGLUDGCGAVEQTB-GJEJWFRCSA-N	417.470	-0.992	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CC[C@]3(CN(C(=O)C4=NNC(=O)C4)CCO3)C2)c1	1780176287	YKZZSKALLLVMAY-HXUWFJFHSA-N	411.418	-0.114	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)CCNC(=O)c1ccc[nH]1)CCO2	1783558320	WVJOINVUDXUIJM-LJQANCHMSA-N	402.407	-0.948	30	20	HBED	
CC(=O)N(C)CCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1793746914	REXALMBEDRUIJD-JNHVKJCHSA-N	407.515	-0.084	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)Cn3ccnn3)C4)c2c1	1799883449	KVTQGMXGUNLPPH-ZSBFGKGUSA-N	420.433	-0.071	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CCNC(=O)C1	1801069535	KWBYUOCXYFYSMY-AFIMGQEJSA-N	407.467	-0.388	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1C(=O)C=CC1=O	1801120110	ZPZCWAGZYSGDFK-ZUMXRPEOSA-N	406.439	-0.698	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(COC)CC3)C2)C1	1829762320	DGONQWOCIXJGDM-NYPGBQQYSA-N	421.494	-0.272	30	20	HBED	
COc1nccnc1C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831208988	FDIFISLLUJARSS-HXUWFJFHSA-N	400.435	-0.031	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cnnn3)C2)C1	1831406914	LWPDYQODYNARNU-SFHVURJKSA-N	408.459	-0.888	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)N(C)C(C)=O)C2)C1	1831426541	HISGBBZCIHBLPB-YRNRMSPPSA-N	411.499	-0.099	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CNC(=O)O3)CCO2)C1	1831570877	PNSZOJZAXUZMKD-NJSLBKSFSA-N	411.455	-0.876	30	20	HBED	
O=C1CC[C@@H](C(=O)N2CCO[C@@]3(COCCN(C(=O)/C=N/N4CCCCC4)C3)C2)N1	1835123485	MRDPWCOFGPRDEH-YYSLLMGBSA-N	421.498	-0.807	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)CCN4CCOCC4)C3)C2)CC1	1835342704	LSBZYTGNQXJSSP-HXUWFJFHSA-N	406.483	-0.531	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)COCc1ccccc1)CCO2	1835370434	YJFAIPPECCKRNT-OAQYLSRUSA-N	416.430	-0.252	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3C=CCN3)C2)C1	1837562119	DAUCRIITFQRBGV-MKMCAPMPSA-N	402.451	-0.317	30	20	HBED	
NC(=O)CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C/N=C/c1ccco1)CCO2	1837565135	MHAHZUPPBVQRAX-VZBSEDMKSA-N	406.439	-0.580	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)Cn4ccncc4=O)CCO3)C2)CC1	1839663467	VDSZNBGVWZLFLW-IBGZPJMESA-N	401.423	-0.997	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CCCC34CN(C(=O)[C@@H](N)CCC(N)=O)C4)c2c1	1845581514	YHCYLNLMDFGORO-AWEZNQCLSA-N	409.450	-0.156	30	20	HBED	
CCN(CCC#N)S(=O)(=O)N1CCN(S(=O)(=O)N(CC)CCC#N)[C@H](C)C1	409545257	XHTIOBAFUMXUSI-OAHLLOKOSA-N	420.561	-0.047	30	20	HBED	
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CCN(C(=O)CN2CCOCC2)CC1	430410525	RDPPDQAYBYXLOA-WMZOPIPTSA-N	408.499	-0.913	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)N3CCC[C@H]3CS(N)(=O)=O)n2)c(F)c1	440388956	XNZZTXHEFUDGSQ-LBPRGKRZSA-N	420.426	0.101	30	20	HBED	
Cc1cccc(NC(=O)C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c1C#N	441681372	YFQXGRHLLSPBLB-UHFFFAOYSA-N	421.479	-0.474	30	20	HBED	
COC(=O)[C@H]1[C@H](O)CCCN1C(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2F)n1	445198890	QBPVXFXLNJGQBQ-GDBMZVCRSA-N	415.381	0.346	30	20	HBED	
N#Cc1ccc(N2CC[C@@H](C(=O)N3CCN(CCS(N)(=O)=O)CC3)C2)c(F)c1	499872433	JLYBCACJBCTWOI-OAHLLOKOSA-N	409.487	-0.044	30	20	HBED	
CN(C)c1ncc(CNC(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)n1C	554184495	RCGQVHLBPHFGFO-KRWDZBQOSA-N	423.477	-0.109	30	20	HBED	
COC[C@@H](NC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1)[C@H]1CCCO1	558353765	LKDFSUKOFLYWJP-HZPDHXFCSA-N	404.471	-0.441	30	20	HBED	
CC[C@H](C)NC(=O)CN1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	566589837	GNFJZQJBSMYFBZ-HNNXBMFYSA-N	421.523	-0.105	30	20	HBED	
C[C@@H]1COCCN1CCNC(=O)C(=O)NC1CCN(c2ccc(C#N)cn2)CC1	587654927	VFJBMSDNNXFTFT-OAHLLOKOSA-N	400.483	-0.125	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2cccc(C(=O)NCCN(C)C)c2)C1=O	589385375	BNQIWTXBMCHXEZ-UHFFFAOYSA-N	415.450	-0.429	30	20	HBED	
C#CCOc1cccc(NC(=O)C(=O)N2CCN(C(=O)C(=O)NC(C)C)CC2)c1	731126543	QDYLIJIFUJDYRV-UHFFFAOYSA-N	400.435	-0.168	30	20	HBED	
N#Cc1c(F)cccc1S(=O)(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1	751020686	JAVORQCPVGWLOJ-UHFFFAOYSA-N	408.411	-0.321	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@H](NC(=O)CCn2cc(S(N)(=O)=O)cn2)C1	757586112	CAVKOZAZMHGLEA-WCQYABFASA-N	412.472	-0.204	30	20	HBED	
C[C@@H](O)c1cn(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)nn1	763008222	HFPMUUMRFBPZPX-CYBMUJFWSA-N	404.452	-0.264	30	20	HBED	
CC(=O)NCCN(C(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21)[C@@H](C)C(=O)O	781136950	RUYCZGLXURNOBZ-RYUDHWBXSA-N	424.479	-0.059	30	20	HBED	
CN(CCS(C)(=O)=O)C(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	808241524	JANWNCXSCHMUGU-HNNXBMFYSA-N	406.464	-0.722	30	20	HBED	
C=CCn1cc(C(=O)N[C@]2(CO)CCCN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C2)nn1	1055950924	GUVQSBSSOZJOBH-OKBPXRLSSA-N	401.467	-0.029	30	20	HBED	
C#CCN1CCN(C(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)CC1	1116204241	GCVRQVWHIMHSCG-AWEZNQCLSA-N	411.553	-0.338	30	20	HBED	
CS(=O)(=O)N1CC[C@@H](NC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1	1164465875	YWRDAICLDGJFIO-LLVKDONJSA-N	400.482	-0.735	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@@H](CO)Cc1cnn(C)c1	1556572247	MUAHXUIKKMWRBG-BBRMVZONSA-N	405.480	-0.074	30	20	HBED	
N#C[C@H]1CN(c2nnc(CN3CCCC3=O)n2CCN2CCCS2(=O)=O)CCO1	1770752091	QICOSHYCQQWHRQ-AWEZNQCLSA-N	423.499	-0.835	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)c3cc(Cl)c4nncn4c3)C2)C1	1778947161	BJHXHOLPMDIEBN-GOSISDBHSA-N	417.809	-0.086	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@H]1CCCS1(=O)=O)C2	1782015354	IRKJHRXDHUBUGL-HBUWYVDXSA-N	412.464	-0.835	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@]2(CCN(C(=O)CN(CCO)CCO)C2)C1	1783255514	BSXIDESAXRUNDH-AEFFLSMTSA-N	403.545	-0.943	30	20	HBED	
CCNC(=S)NCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(C#N)c[nH]3)[C@H]2C1	1789346338	MUYMAPJMUDQYQG-DZKIICNBSA-N	418.523	-0.036	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCNC(=O)c1ccc[nH]1)C2	1793340940	UBVXUFNAXRBUNW-OAFZBRQQSA-N	416.478	-0.238	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1CC(=O)NC1=O	1794085608	LVPABWDQLAKYFD-ZXICMBAHSA-N	421.454	-0.295	30	20	HBED	
C[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](CO)NC(=O)OC(C)(C)C)C2	1800986146	YEMNTPKXUWLKIW-HPCHECBXSA-N	417.528	-0.220	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1830058265	SIOVFZVLNAJJKQ-SFHVURJKSA-N	405.459	-0.674	30	20	HBED	
C=CCC(CC=C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](N)CCC(N)=O)CCO2	1835557608	MWASWVJXKHCUSY-UWJYYQICSA-N	422.526	-0.196	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](CCN)NC(=O)OC(C)(C)C)CCO2	1835642475	OGPXBUSVELHBLJ-QRWLVFNGSA-N	424.498	-0.682	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CNC(=O)c3ccco3)CCO2)C1	1836130516	POBYHRWRSUORLB-FZKQIMNGSA-N	411.480	-0.216	30	20	HBED	
COc1cc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)ccc1O	1838975878	WTBKWQRHVKMAFT-FQEVSTJZSA-N	418.402	-0.441	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCN(C)CC3)C2)C1	1839841983	HEKOIWBTWCVFNC-NQIIRXRSSA-N	408.543	-0.098	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCSCC3)C2)C1	1840156074	HWEGOQOUHTZBLA-PBHICJAKSA-N	403.570	-0.190	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CC[C@@H](N)C(N)=O)C2)C1	1840292517	VIUTUEWRSPHOOG-UZLBHIALSA-N	408.499	-0.771	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)[C@H](C)N2CCN(C)CC2)C1	1845096164	AYJMPYHFSSTKHX-TUYSUELWSA-N	403.527	-0.316	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCCC12CN(C(=O)CN1CCS(=O)(=O)CC1)C2	1845251770	NOUHYGUFEABKKT-OAHLLOKOSA-N	414.528	-0.279	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCN([C@@H]3CCN(c4ccccc4)C3=O)CC2)CCO1	410141568	HAPRYGTURKTXPP-ZWKOTPCHSA-N	419.507	-0.121	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)Nc1ccc(-n2cnnn2)cc1	465412735	CCJTXRUMJSQKSM-CYBMUJFWSA-N	418.421	0.000	30	20	HBED	
O=C([C@@H]1CCCO1)N1CCN(CC#CCN2CCN(C(=O)[C@@H]3CCCO3)CC2)CC1	472769692	KJVBLYZVJPODOK-PMACEKPBSA-N	418.538	-0.364	30	20	HBED	
COC(=O)CCN1CC[C@@H](NC(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)C1=O	499802804	WUUHNZCDLPDBOH-UONOGXRCSA-N	415.454	-0.268	30	20	HBED	
Cn1nccc1C=c1sc(=C(C#N)C(=O)NC2CC2)n(C[C@H]2CCCCO2)c1=O	534603559	XPZXOALRJFMRCT-OAHLLOKOSA-N	413.503	-0.006	30	20	HBED	
Cc1ccc(C(=O)N2CCC[C@H](S(N)(=O)=O)C2)cc1S(=O)(=O)NCC#N	535565041	PEZVWKSDKDCCCU-ZDUSSCGKSA-N	400.482	-0.310	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NCCC(=O)NC(N)=O)cc1	540299101	KONMUJOGSUGVFK-UHFFFAOYSA-N	411.440	-0.867	30	20	HBED	
N#Cc1ccc2c(c1)N(C(=O)C(=O)N1CCN(C(=O)CN3C(=O)CCC3=O)CC1)CC2	555798889	DZVKGFAYFMLPJL-UHFFFAOYSA-N	423.429	-0.733	30	20	HBED	
CN1C(=O)N[C@@]2(CCC[C@@H]2CNC(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1=O	589440135	LKBKVDCVIHXYLH-FZKQIMNGSA-N	419.463	-0.327	30	20	HBED	
C[C@H](OC(=O)[C@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1)C(=O)N(C)CCC#N	734038868	SRJPKASQQIWLGI-STQMWFEESA-N	422.463	-0.009	30	20	HBED	
CC(CO)(CO)C(=O)OCC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	754866691	XGXBLPQOUKSTHD-UHFFFAOYSA-N	418.406	-0.011	30	20	HBED	
Cn1cc(S(=O)(=O)NN=C2C(=O)Nc3c(F)ccc(Cl)c32)c(=O)n(C)c1=O	771891073	JHRDYFBXLDNGQI-UHFFFAOYSA-N	415.790	-0.489	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCSCC2)sc(=Cc2c(C)cnn2C)c1=O	795197559	MPWPPLSINHLRPQ-UHFFFAOYSA-N	413.528	-0.337	30	20	HBED	
C[C@@H](CC(=O)NCCC(=O)NS(C)(=O)=O)/N=C1/NS(=O)(=O)c2ccccc21	800553445	OFIKVQSWVNQTGQ-JTQLQIEISA-N	416.481	-0.914	30	20	HBED	
O=C(COC(=O)C/N=C1/NS(=O)(=O)c2ccccc21)NC(=O)NCc1ccco1	821708178	BHBKLGORHRMZRK-UHFFFAOYSA-N	420.403	-0.113	30	20	HBED	
CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)Cc1ccc(F)cc1C#N	1660763192	VLMGINQWWWRRTC-CQSZACIVSA-N	403.457	-0.238	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@H](C)S)C2	1779200511	IVLNEPUDFFYNID-GMIGKAJZSA-N	403.501	-0.117	30	20	HBED	
CCNC(=S)NCC(=O)N1CC[C@@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1782646881	XNZXKDWPHZKBBY-GOSISDBHSA-N	404.496	-0.186	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)CNC(=O)C(F)(F)F)C2)C1	1783976156	SGKCQFRSDXTSES-MLGOLLRUSA-N	405.373	-0.467	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCSC(=N)N)C2	1792485477	LAFDXEOHSFOIMT-CYLMYCJOSA-N	409.512	-0.549	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1nnc(C)s1)C2	1792488552	IDXFLXWKHWCAIR-PXAQZEHQSA-N	419.507	-0.163	30	20	HBED	
CN[C@H](CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1ccc(C#N)cc1)C(=O)O	1792557598	MKTHPWJDOKWGLI-AXVVYFOYSA-N	414.462	-0.247	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnn(C)c1C	1794887852	PQYWBZULHONAAB-XOGJXXCJSA-N	401.467	-0.210	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CS(C)(=O)=O)C2	1799303971	PPFRESBRMBSPRC-YWVIFJGQSA-N	402.469	-0.870	30	20	HBED	
N#CC1(C(=O)N2CC[C@@H](CNC(=O)CN(CCO)CCO)[C@H]2c2cccnc2)CC1	1812714524	UVVLRNFADUGSLH-PKOBYXMFSA-N	415.494	-0.322	30	20	HBED	
NC(=O)c1nccnc1C(=O)N1CCCC[C@H]1c1cc(NC(=O)C#CC(=O)O)n[nH]1	1822201179	VNXCFDKDHUYKNN-NSHDSACASA-N	411.378	-0.308	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)CNC(C)=O)CCO2	1831686516	AWMNNVNPPIUJKM-IERDGZPVSA-N	423.510	-0.357	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnc[nH]3)CCO2)C1	1834102352	LMROJCKBUCKGMI-IBGZPJMESA-N	404.471	-0.238	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CN(C)C(=O)C(=O)O)CCO2	1839704417	OKEITLJTPXFHJC-HXUWFJFHSA-N	423.466	-0.821	30	20	HBED	
CC(=O)NCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccc(C#N)c3)C2)C1	1839860298	NIJVIELZIWUFKK-FQEVSTJZSA-N	400.435	-0.236	30	20	HBED	
CCOC(CC(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)OCC	1840043928	CHOPVNLPJHWBGX-IBGZPJMESA-N	412.439	-0.680	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)CS(C)(=O)=O)C2)C1	1840166650	VRPANFURUCAWSW-APWZRJJASA-N	414.524	-0.073	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)Nc1cnn(CC(=O)N2CCOCC2)c1	428858348	CLHHNEDJQDLNEN-UHFFFAOYSA-N	419.486	-0.178	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2c[nH]nc2-c2nccs2)CC1	446677534	QYEMJIADWDXXJC-UHFFFAOYSA-N	403.468	-0.082	30	20	HBED	
N#Cc1ccc(S(=O)(=O)CCN2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1	478426296	JBGRFGLKMNEZBW-UHFFFAOYSA-N	420.491	-0.665	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC(CS(N)(=O)=O)CC1	481512853	YMMKITSMZBKLAK-GFCCVEGCSA-N	414.509	-0.248	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC[C@H](O)COc2ccc3c(c2)OCO3)C1=O	499435548	XKKTZSFYERMMPP-NSHDSACASA-N	405.363	-0.752	30	20	HBED	
N#Cc1ncn(CCNC(=O)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1	508375394	FZOHZKPJLWPNBZ-UHFFFAOYSA-N	417.451	-0.311	30	20	HBED	
N#Cc1ncn(-c2ccccc2NC(=O)C(=O)N2CCC[C@@H]2CS(N)(=O)=O)n1	584024731	VPEDXIAMSZJCHX-LLVKDONJSA-N	403.424	-0.643	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CS[C@@H](C)C(=O)Nc2cc(C)on2)CC1	728535595	ADHBMKVSFFMJNZ-AWEZNQCLSA-N	407.496	-0.063	30	20	HBED	
C#CCOc1ccc(F)cc1NC(=O)C(=O)N1CCN(C(=O)C(=O)NC(C)C)CC1	743890212	GJZKQZOBUUXYKT-UHFFFAOYSA-N	418.425	-0.028	30	20	HBED	
Cn1c(N)c(C=NNc2ccc(S(=O)(=O)NC3CCCC3)cn2)c(=O)n(C)c1=O	749810387	TUQAAADRNQFIRK-UHFFFAOYSA-N	421.483	-0.272	30	20	HBED	
C#CCOc1cccc(NC(=O)C(=O)NCCNS(=O)(=O)Cc2ccon2)c1	750258204	TUWGZZXECHZOPI-UHFFFAOYSA-N	406.420	-0.139	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCCN(C)S(=O)(=O)N(C)C	766354154	RRFWLEUUZVNWCI-GFCCVEGCSA-N	418.497	-0.494	30	20	HBED	
C#Cc1cc(F)c(NC(=O)C(=O)NCCC(=O)N[C@H]2CCS(=O)(=O)C2)c(F)c1	802548839	YBXQUPZJVUWQTR-NSHDSACASA-N	413.402	-0.306	30	20	HBED	
C#CCN=c1nc(N2CC[C@](C)(C(=O)NC)C2)[nH]c(N2CC[C@@](C)(C(=O)NC)C2)n1	804683241	RJHDPQCLYOPZSF-BGYRXZFFSA-N	414.514	-0.737	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)[C@@H]1C[C@H](CC(=O)O)C1(C)C	814883248	GNHLFMYISNCRLP-MNOVXSKESA-N	400.457	-0.125	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(C(=O)N3CCCCC3)CC2)c1=O	844257750	QVVNZZMMRWTNDT-UHFFFAOYSA-N	418.498	-0.275	30	20	HBED	
N#C[C@H]1CN(c2nnc(CN3CCCC3=O)n2CCCN2CCC(O)CC2)CCO1	1505323746	IOJIOSVQDNBYTE-KRWDZBQOSA-N	417.514	-0.024	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)c3ccc4c(c3)NC(=O)CO4)C2)C1	1778576187	ALOMJUUNVALTEI-FQEVSTJZSA-N	413.386	-0.451	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CCO[C@@]2(CCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1780247502	OQTVIEIPEYBLBR-WTRRFELYSA-N	419.438	-0.258	30	20	HBED	
CN1Cc2ccccc2C[C@H]1C(=O)N1CCO[C@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783557108	HERVTZAFYZEIFV-AVRDEDQJSA-N	411.458	-0.039	30	20	HBED	
CN[C@@H](CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C(C)(C)NCCC#N)C[C@@H]21)C(=O)O	1786896085	CNBBVRTVMMJYJA-VGWMRTNUSA-N	423.514	-0.689	30	20	HBED	
CC[C@@H](NC(N)=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C(C)(C)NCCC#N)C[C@@H]21	1787407138	LOLRJJSNDCAWLY-JONQDZQNSA-N	422.530	-0.305	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1CCS(=O)(=O)CC1	1794088814	OHMCCLYZBULGPF-NXOAAHMSSA-N	411.524	-0.607	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CNCP(=O)(O)O)C2	1798393714	LRVZFDLQRVUYCD-CRWXNKLISA-N	403.416	-0.078	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812881629	XKMOODOOMFNDLW-TXPKVOOTSA-N	416.434	-0.674	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CCCC[C@@H]1c1cc(NC(=O)C#CC(=O)O)n[nH]1	1822201871	WNXYEOHPIJEXNN-ABAIWWIYSA-N	407.383	-0.446	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)n3ccnn3)C2)C1	1831433472	ITXPDRPPCWQUJY-FRQCXROJSA-N	407.471	-0.113	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)CC(N)=O)CCO2)C1	1831597908	NACUBKRODMBPKW-DDUZABMNSA-N	401.529	-0.091	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CNCP(=O)(O)O)CCO2)C1	1835542293	KLRFORKERSCFLD-RHSMWYFYSA-N	419.415	-0.620	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCC(=O)NC3)C2)C1	1837391804	WJDMQDAOBHNNST-QYWGDWMGSA-N	423.510	-0.458	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1839163982	LJEJOTZRXVDPRO-VSWNAAFFSA-N	409.487	-0.951	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CCO[C@]3(COCCN(C(=O)COCCO)C3)C2)c1	1839421615	AJQUWXUFUMMJDT-FQEVSTJZSA-N	421.425	-0.224	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@]3(CN(C(=O)CNC(=S)NCC)CCO3)C2)C1	1839652536	JWZQFSYOFBFSRH-IBGZPJMESA-N	410.540	-0.107	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@@]2(CN(C(=O)CCS(C)(=O)=O)CCO2)C1	1840548609	OFEFJOFDSFSRGR-QGZVFWFLSA-N	420.553	-0.203	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC(C(=O)NCCCO)CC1	427371572	AEYRDADMZHHRAL-CQSZACIVSA-N	422.507	-0.038	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2ccc(Cl)cc2F)c(=O)n1CC(N)=O	527323586	OUSSAGBICCHXDP-UHFFFAOYSA-N	420.853	-0.031	30	20	HBED	
CC(=O)NCC(=O)NCC(=O)NCCCc1nn(-c2ccc(C)cc2)c(N)c1C#N	531222003	YCVXPSBBZQDQMO-UHFFFAOYSA-N	411.466	-0.064	30	20	HBED	
Cc1ccc(F)c(C=c2sc(=C(C#N)C(=O)[C@@H]3CCOC3)n(CC(N)=O)c2=O)c1	547962956	YDQPGZUNMUYDIV-GFCCVEGCSA-N	415.446	-0.049	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NCCc2nc(N)no2)cc1	561018917	XTFXJKOLCKFHCV-UHFFFAOYSA-N	408.440	-0.244	30	20	HBED	
C[C@H]1c2nncn2CCN1C(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	572037064	RLQGSTDCUJIMQL-BBRMVZONSA-N	407.434	-0.030	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)N1CCN(c3cc(C#N)ccn3)CC1)c(=O)n2C	603097930	DVNOITFWKLTFEQ-UHFFFAOYSA-N	408.422	-0.951	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2c(C(=O)OCC)cnn2C)c1=O	609151107	FWVGHLDWPLIFDL-UHFFFAOYSA-N	418.410	-0.907	30	20	HBED	
C=C[C@@H](C(=O)OC)N1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1	619719030	OLUDLUZYQYHXPY-AWEZNQCLSA-N	403.482	-0.632	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc(F)c(S(=O)(=O)NCC=C)c2)CC1	728532139	ZKGOCXZZUFNTDJ-UHFFFAOYSA-N	422.482	-0.203	30	20	HBED	
COC(=O)CN1CCN(c2ccc(Nc3c(C#N)c(=O)n(C)c(=O)n3C)cc2)CC1	728910147	VIWGDURKOGCOIH-UHFFFAOYSA-N	412.450	-0.006	30	20	HBED	
N#C[C@H](C(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCS(=O)(=O)CC1	732909524	BWOFVVIJPJUSRA-CQSZACIVSA-N	422.419	-0.319	30	20	HBED	
C[C@@H](CC(=O)N1CCN(S(C)(=O)=O)CC1)/N=C1/NS(=O)(=O)c2ccccc21	742500952	SXGYTIKUSKGJSG-LBPRGKRZSA-N	414.509	-0.393	30	20	HBED	
C#CCNC(=O)C1CCN(CC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)CC1	747824804	SPXJWWFNDSUIKA-UHFFFAOYSA-N	403.483	-0.571	30	20	HBED	
C#CCOc1cc(F)ccc1NC(=O)C(=O)N1CCN(C(=O)Cn2cnnn2)CC1	749670007	HJKFKRIWPGHQMJ-UHFFFAOYSA-N	415.385	-0.866	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)Cn1cnc(C(N)=O)n1	996935586	SWVKBRQFRAIJDU-BLDNINTCSA-N	402.455	-0.394	30	20	HBED	
N#CCC1(O)CN(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C1	1193715389	YAZXLIQRSUEFOW-UHFFFAOYSA-N	418.519	-0.031	30	20	HBED	
N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCN(CCS(N)(=O)=O)CC1	1320023810	LFFUIYMGHJAXER-UHFFFAOYSA-N	417.495	-0.411	30	20	HBED	
CN(C)S(=O)(=O)CCNC(=O)CC[C@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O	1324362227	SDNXYGFDZNRMCS-CQSZACIVSA-N	407.452	-0.229	30	20	HBED	
Cc1cc(C#N)cnc1C(=O)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	1344086013	FEIFNFGJLDYYAY-HNNXBMFYSA-N	405.480	-0.677	30	20	HBED	
CNC(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(c2cc(C#N)ccn2)CC1	1554485846	XRNVQHKMZXFXCM-HNNXBMFYSA-N	423.481	-0.041	30	20	HBED	
CS(=O)(=O)N1CCC[C@@H]1Cn1c([C@H]2CCOC2)nnc1N1CCO[C@H](C#N)C1	1698310417	LOWQDWUPXVHWKM-RRFJBIMHSA-N	410.500	-0.065	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)c3cc(O)nc(O)n3)CCO2)C1	1778970854	JCRZKEYBOGVUNH-DJJJIMSYSA-N	406.439	-0.096	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](C)ON=C(C)C)C2)C1	1781397223	UQCJWAHMSURTOQ-IYOUNJFTSA-N	414.459	-0.318	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)COc2ccc(O)nn2)C1	1781498237	KTNBVGBTBXZLTF-BFUOFWGJSA-N	418.406	-0.837	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(CCN(C(=O)Cn3ccncc3=O)C2)C1	1782662476	UULGHXHDWRRBGF-FQEVSTJZSA-N	416.482	-0.645	30	20	HBED	
C[C@@H](NC(=O)c1ccccc1)C(=O)N1CCO[C@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783568499	YEIDNNQXQMXDEN-VFNWGFHPSA-N	413.430	-0.277	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)c4cnc(O)nc4O)[C@H]3C2)c1	1787432118	KHNQRAPTVUVHGJ-WHOFXGATSA-N	412.406	-0.005	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1cc(C)on1)C2	1792491282	HBNBSWSZHHLSLR-CXMDPZGFSA-N	402.451	-0.026	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C#N)c[nH]1)C2	1793313141	BPBMOYFKLDYMQH-OEYIWLLWSA-N	423.495	-0.583	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=C\C(=O)NC1CC1)C2	1795598934	GHGAPEBQOHAHJV-GZHYHUHOSA-N	417.510	-0.307	30	20	HBED	
O=C1CN(CC(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C/N=C/c2ccco2)C(=O)N1	1798517265	PWIZDTTXLGCIJN-ZBYLEOAMSA-N	401.423	-0.112	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCC(=O)NCCC)CCO2)C1	1831197465	YNVWNJBZBJEDDT-LAUBAEHRSA-N	423.510	-0.213	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)N1CCO[C@]2(COCCN(C(=O)CCC#N)C2)C1	1831456440	LCBDSVQZWJAMFD-PBHICJAKSA-N	401.485	-0.573	30	20	HBED	
O=C(O)C#CC(=O)N1CCC([C@H]2CCCCN2C(=O)CN2C(=O)C=CC2=O)CC1	1831988702	XZWUYPAKVVXRCD-OAHLLOKOSA-N	401.419	-0.381	30	20	HBED	
COc1cccc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1	1835035086	KBDPLQKLLHYQKU-OAQYLSRUSA-N	416.430	-0.218	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CCC(=O)N3)CCO2)C1	1835128500	XODPILDRSSSRBS-GUYCJALGSA-N	401.410	-0.067	30	20	HBED	
Cc1nc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)c(=O)[nH]c1C	1835341343	XQSKHNBIXUFPBY-HXUWFJFHSA-N	415.450	-0.239	30	20	HBED	
COc1cc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)nn1C	1835345592	QVFLMYMMSYNTKT-LJQANCHMSA-N	403.439	-0.198	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3cccn3)CCO2)C1	1836172559	ULYUTHKFDJVTMX-FQEVSTJZSA-N	420.466	-0.151	30	20	HBED	
CN(C)CC(=O)N1CCOC[C@]2(CN(C(=O)/C=N/O[C@H]3CCCCO3)CCO2)C1	1837527649	RRGZYAIGOSUFJY-ZSJUENAVSA-N	412.487	-0.467	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1837727407	KDACFGIGAVOOGY-BEFAXECRSA-N	410.471	-0.856	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@@H]2C[C@H](O)CN2)CCO3)c1	1839078834	IBWMUPGTWZIENL-WFXMLNOXSA-N	414.462	-0.649	30	20	HBED	
CCc1ncsc1C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840043015	CIGFFRLUWHEHLG-GOSISDBHSA-N	407.448	-0.137	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](N)Cc3cccnc3)C2)C1	1840160756	RCFNNMDTHCHQBG-SIXWZSSISA-N	408.524	-0.274	30	20	HBED	
COCCNC(=O)c1c[nH]nc1[C@@H]1CCCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C1	499905134	IGPIIHPTKKREAS-GFCCVEGCSA-N	415.454	-0.561	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)N2CCN(CC(=O)Nc3cc(C)on3)CC2)CC1	580056949	OCOMFOFKONNNQE-UHFFFAOYSA-N	418.498	-0.168	30	20	HBED	
COc1ccc(CCNC(=O)[C@@H](C#N)C(=O)c2cn(C)c(=O)n(C)c2=O)cc1OC	735207403	PXTKZUNZCNJXEI-ZDUSSCGKSA-N	414.418	-0.217	30	20	HBED	
O=C1C=CC=N/C1=C(\O)NCCNC(=O)N1CC(S(=O)(=O)NC2CCCC2)C1	781936571	BAIKCWYRGXJAED-NXVVXOECSA-N	411.484	-0.231	30	20	HBED	
CN(CCN1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)N1CCO[C@@H](C#N)C1	800046166	ZKEZGWBPKYEKQT-HNNXBMFYSA-N	417.532	-0.060	30	20	HBED	
N#Cc1cc(F)c(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1Br	1309766727	VVOHFADOJDMKOM-NXEZZACHSA-N	413.246	-0.104	30	20	HBED	
CCO[C@@]1(c2nnc(N3CC[C@](F)(C#N)C3)n2CCNS(C)(=O)=O)CCOC1	1710457121	JCFONVXGTOBQBC-HOTGVXAUSA-N	416.479	-0.079	30	20	HBED	
NC[C@H](N)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1778000323	AVPMVQOGZNNTDV-WPBIIDGUSA-N	411.503	-0.685	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](C)NC(=O)C=C)C2)C1	1779276285	XQKIZTHZDHTBCX-ZEGWDFLXSA-N	404.467	-0.635	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CNC(N)=O)C1	1783281135	VBOMXAMPTBGVIG-LFSDFAJISA-N	407.471	-0.973	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3COc4ccccc4O3)[C@H]2C1	1785044139	WWADDULVDIMXNX-USJZOSNVSA-N	414.414	-0.106	30	20	HBED	
C[C@@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CS(=O)(=O)N3CCCC3)C[C@@H]21	1791258913	FVRXBIQCPMSMDK-QPSCCSFWSA-N	419.569	-0.290	30	20	HBED	
O=C(CCN1C(=O)C=CC1=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#Cc1ccccc1)C2	1793611161	AWKLBQLSBISBOA-FEJSZKPUSA-N	421.453	-0.057	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C)nn1-c1cccc(=O)n1C	1795933637	HRRUVOISYOTHFO-YVWYUNDQSA-N	409.446	-0.284	30	20	HBED	
O=C(C/N=C/c1ccco1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCCS1(=O)=O)C2	1797839620	OSVUYZFZNPEQSC-KQJIPPBHSA-N	423.491	-0.135	30	20	HBED	
N#Cc1cccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CN2C(=O)C=CC2=O)C3)c1	1798862880	DBOSYPROGOWJHH-CWPLJXCYSA-N	408.414	-0.314	30	20	HBED	
C=C(C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@@H]1NC(=O)NC1=O)C2)C(F)(F)F	1800549139	KZAOGKPGEIIPBM-WYFGTUCQSA-N	404.345	-0.707	30	20	HBED	
CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)C(C)(C)NCCC#N)C3)C2)COC1	1830028645	LNOKGYRKCMXCOQ-HXUWFJFHSA-N	408.499	-0.239	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cnccn3)C2)C1	1831387981	OJVQLYZMMQEWJZ-UZLBHIALSA-N	402.451	-0.486	30	20	HBED	
Cc1nc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)c4cc(C#N)c[nH]4)C3)C2)no1	1832930315	BNFMVSKDGQBSAP-IBGZPJMESA-N	414.422	-0.110	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccnc3)CCO2)C1	1834384694	AXAOXCPRRSZWLD-JXFKEZNVSA-N	406.483	-0.087	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(OC2CCN(C(=O)CN3CCOC3=O)CC2)CC1	1836787740	FFDADCKTLGSRMD-UHFFFAOYSA-N	407.423	-0.475	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC(OC2CCN(C(=O)CC[C@@H](N)C(N)=O)CC2)CC1	1836857654	UZFSVHUCBRNTGL-MAUKXSAKSA-N	422.526	-0.384	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)n3cnnn3)C2)C1	1837402158	DNNKSLBJCGYYTO-YZVOILCLSA-N	422.486	-0.736	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](C)Cn3cncn3)CCO2)C1	1837639545	KRQWZPBBXZTDAG-SQGPQFPESA-N	419.482	-0.591	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc[n+]([O-])cc3)CCO2)C1	1838332005	ZLCGNZOJXYBZOI-JXFKEZNVSA-N	403.435	-0.572	30	20	HBED	
CC[C@H](NC(C)=O)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838732839	BNZYMHJBOQSHOW-OXJNMPFZSA-N	417.466	-0.129	30	20	HBED	
NC[C@@H](C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)c1ccccc1	1840041681	BTAOEMFHJXPWPP-UTKZUKDTSA-N	415.446	-0.727	30	20	HBED	
COC(=O)CNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	10606078	BBRZXGRAAGJCLL-UHFFFAOYSA-N	423.447	-0.209	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)CCCCC#N)CC2)C[C@H](C)O1	111227376	HTUUQFNLNCFDOA-GJZGRUSLSA-N	408.546	-0.018	30	20	HBED	
CC(C)NS(=O)(=O)c1cccc(CNS(=O)(=O)N2CCO[C@@H](C#N)C2)c1	409564375	YXXQCHVOHWBLRY-AWEZNQCLSA-N	402.498	-0.068	30	20	HBED	
CN(CCC#N)S(=O)(=O)N1CCC(NS(=O)(=O)NCC(F)(F)F)CC1	439091565	OJXLEJQOFZKLKN-UHFFFAOYSA-N	407.440	-0.473	30	20	HBED	
CNC(=O)Cn1cc(NC(=O)C(=O)N2CCN(Cc3ccccc3)[C@H](C#N)C2)cn1	446785521	MLZJZKHSEMSUJS-QGZVFWFLSA-N	409.450	-0.196	30	20	HBED	
CC(C)(C(N)=O)N1CCN(C(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)CC1	460705685	YVNWZUHXQTTYDG-UHFFFAOYSA-N	410.438	-0.514	30	20	HBED	
N#Cc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cn1	509552907	CWJLPAUUOBENLH-UHFFFAOYSA-N	421.460	-0.125	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NC[C@@H]2CCN(S(=O)(=O)c3cccs3)C2)CCO1	509640361	NBCTYLDPMNQBQR-QWHCGFSZSA-N	420.538	-0.183	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H](C)CCNS(=O)(=O)c2ccccc2)C1=O	555213321	WJZMEVWWRKAJFU-ZDUSSCGKSA-N	422.463	-0.164	30	20	HBED	
C=CC[C@@H](CO)NC(=O)C(=O)Nc1ccc(C(=O)NCCN2CCOCC2)cc1	573883988	STEMDTWJVMRGGZ-KRWDZBQOSA-N	404.467	-0.260	30	20	HBED	
COC(=O)c1cnn(C)c1NC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1	575887845	PCMAPBLBALBXAB-UHFFFAOYSA-N	414.426	-0.592	30	20	HBED	
Cc1cc(N2CC[C@H](NC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)C2=O)n(C)n1	580981384	BBRLUBWZIVKOLA-HNNXBMFYSA-N	416.463	-0.200	30	20	HBED	
C=CCNC(=O)c1ccc(NC(=O)C(=O)NCCCN2CCC[C@H]2C(N)=O)cc1	606119599	BOBBOXWMOMVUSE-INIZCTEOSA-N	401.467	-0.003	30	20	HBED	
C=CCN(CCc1ccccc1)C(=O)C(=O)NCCN1CCN(S(C)(=O)=O)CC1	671358415	ONQXXYHYVNZHOO-UHFFFAOYSA-N	422.551	-0.063	30	20	HBED	
C[C@H](CC(=O)N1CCN2C(=O)NC(=O)[C@@H]2C1)/N=C1/NS(=O)(=O)c2ccccc21	764511955	FJEWVZYHACZCMF-PWSUYJOCSA-N	405.436	-0.734	30	20	HBED	
N#CCn1cc(NC(=O)C(=O)NCCNS(=O)(=O)c2ccc(F)cc2F)cn1	799839609	AVFMQOPFLOSEAW-UHFFFAOYSA-N	412.378	-0.282	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC[C@H](CS(C)(=O)=O)C1)c1cc[nH]n1	817113003	DIFHIMVKDJALGI-LBPRGKRZSA-N	400.457	-0.023	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cccc(F)c2)c(=O)n1CC(=O)N(C)C	918729957	LQXYWACMANSFDM-UHFFFAOYSA-N	414.462	-0.058	30	20	HBED	
CN(C)S(=O)(=O)C[C@H](NC(=O)CCN/C(O)=C1\N=CC=CC1=O)C(F)(F)F	1345770335	VQWFQEQOHDJPBO-ZFEMDRMUSA-N	412.390	-0.159	30	20	HBED	
C[C@H](CC(=O)N(CC(N)=O)C1CCOCC1)/N=C1/NS(=O)(=O)c2ccccc21	1558135859	PQHDNIOUCKCZII-GFCCVEGCSA-N	408.480	-0.003	30	20	HBED	
N#Cc1ccc(N2CCC[C@H](NC(=O)NC[C@]3(O)CCS(=O)(=O)C3)C2=O)cc1	1681301354	PFZHATIFDXYUPR-MAUKXSAKSA-N	406.464	-0.098	30	20	HBED	
CNC(=O)[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2Cc2ncn(C)n2)CCO1	1696962671	LJNSGBGTMSYBJX-HNNXBMFYSA-N	407.438	-0.055	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)CNC(=O)c3cc(C)on3)C2)C1	1779120435	IXUJCTUQCDKUKV-MGPUTAFESA-N	418.450	-0.419	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CC[C@@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1779315600	LIBGBVXBWBLTKH-ZYPDDKLUSA-N	420.466	-0.321	30	20	HBED	
C#CCCCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CNCP(=O)(O)O)[C@H]2C1	1786792492	VAZWYKZOTIBBNW-JYJNAYRXSA-N	415.427	-0.116	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C[C@@H]21	1791077179	NZAXJCOVMYVCPO-VCOQILRBSA-N	407.423	-0.417	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](COC(C)=O)OC(C)=O)C2	1793344498	QKAVFTUDXRBMCC-RPCVNMKUSA-N	424.450	-0.891	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCOCC1	1795439341	XFYBCXPIHJCXDA-ALXJQNPVSA-N	407.515	-0.810	30	20	HBED	
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N)n1ccnn1	1795601023	MOOHPJBSTWFODL-JONQDZQNSA-N	403.487	-0.289	30	20	HBED	
C=C(C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](O)N1CCOCC1)C(F)(F)F	1797808337	LLALERJSFKTYDW-OQMKEHIESA-N	407.389	-0.655	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCOC1=O)C2	1799301743	ISMKPMLEQWKALT-XOIINTDNSA-N	409.439	-0.462	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(O)n(C)n1)C2	1799302515	CINIGMOEWJPFRM-FVCICTRLSA-N	406.439	-0.162	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(=O)NCC(C)C)C2)C1	1831426721	IZZLZDSBTQHZPQ-UZLBHIALSA-N	411.499	-0.194	30	20	HBED	
Cn1nc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C4(C#N)CCC4)C3)C2)cc1O	1833411900	UYCOTMXQSOYSAB-IBGZPJMESA-N	403.439	-0.110	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)[C@@H]3CNC(=O)O3)CC2)CC1	1833511369	LRJJJFLOKGTPDT-YOEHRIQHSA-N	406.483	-0.295	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CS(C)(=O)=O)CCO2	1835262223	YYUPOTOMJZKPKH-SFHVURJKSA-N	400.497	-0.319	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3cncn3)CCO2)C1	1836134165	OREGVNIVAXAMLG-LJQANCHMSA-N	419.486	-0.984	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CNCP(=O)(O)O)C2)C1	1839841513	YGSZFSSWQLSPMX-YOEHRIQHSA-N	419.415	-0.620	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C(F)F)no3)C2)C1	1840041991	UHCKUZYBRGVIJI-KRWDZBQOSA-N	413.333	-0.230	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCc3ncc[nH]3)CCO2)C1	1840323554	NMOYXGYABNRLJJ-OXQOHEQNSA-N	404.467	-0.163	30	20	HBED	
C[C@H](CC#N)N(C)S(=O)(=O)N1CCN(c2cc(N3CCOCC3)ncn2)CC1	510230372	UGTRBHSWLGNHNV-OAHLLOKOSA-N	409.516	-0.086	30	20	HBED	
Cc1nc(S(=O)(=O)N2CCN(C(=O)C(=O)Nc3ccc(C#N)cn3)CC2)cn1C	550542120	AZSYLULRKOXBFE-UHFFFAOYSA-N	417.451	-0.533	30	20	HBED	
C=C(C)CN1CCC(NC(=O)C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)CC1	553734675	MKCHFDWRRPTSON-UHFFFAOYSA-N	421.542	-0.854	30	20	HBED	
CCN(CCOCCO)C(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	558066294	QCTGNRVOVQLFBS-QGZVFWFLSA-N	402.451	-0.367	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H](c2ccc(F)cc2)N(C)C)CC1	559750290	YREAZBOAMCUFHC-GOSISDBHSA-N	419.501	-0.009	30	20	HBED	
N#CC(C(=O)[C@@H]1CCOC1)=c1sc(=Cc2ccc(F)cc2)c(=O)n1CC(N)=O	571232438	WKXKNATYXKUWCA-GFCCVEGCSA-N	401.419	-0.357	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@@H]2CCCN(Cc3nccn3C)C2=O)C1=O	572675984	HEVGWGBIOAKIBE-CABCVRRESA-N	416.482	-0.727	30	20	HBED	
COCCN1CCN(C(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1	573281856	CVJDMBIWFREIOP-GOSISDBHSA-N	413.478	-0.434	30	20	HBED	
COCCN(C(=O)CN1CCN(c2cc(C#N)ccn2)CC1)[C@@H]1CCS(=O)(=O)C1	603682608	CANZHZWDWUFGSV-QGZVFWFLSA-N	421.523	-0.263	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)N2CCc3ccc([N+](=O)[O-])cc32)CC1	761039660	XRZFIYHJJVMIFI-UHFFFAOYSA-N	407.452	-0.431	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)c1	766346863	WIYCFMVKVYHFQY-SFHVURJKSA-N	418.519	-0.023	30	20	HBED	
N#Cc1cc(O)cc(C(=O)OCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1	811186392	MIGJGIYBSHQFGW-OAHLLOKOSA-N	407.448	-0.248	30	20	HBED	
C[C@H](CC(=O)N1CCC2(CC1)NC(=O)NC2=O)/N=C1/NS(=O)(=O)c2ccccc21	1116148431	FUASPNKCCMDGQA-LLVKDONJSA-N	419.463	-0.296	30	20	HBED	
CC(C)(C#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CS(=O)(=O)N1CCCC1)C2	1792631660	UCNYHYLUMLPVIC-MIFYACCESA-N	412.512	-0.449	30	20	HBED	
Cn1c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C(C)(C)NCCC#N)C3)cccc1=O	1794585261	XLIKUMVYNPWRTI-JLVBRIDZSA-N	415.494	-0.130	30	20	HBED	
COC(=O)[C@H]1CCC[C@@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)C1	1800967769	QWUJIJMILUIIQB-FQRJBHLQSA-N	406.435	-0.357	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@@]2(COCCN(C(=O)CCN3CCOCC3)C2)C1	1831213588	VMTPFHQWSLBLRT-OAQYLSRUSA-N	405.495	-0.422	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3nnc(C)s3)C2)C1	1831393755	PLNQKRDEHDKVHW-KUHUBIRLSA-N	422.507	-0.116	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@]2(C1)CN(C(=O)c1cccc(=O)n1O)CCO2	1833469945	OGIMRDNFANROKO-FQEVSTJZSA-N	401.419	-0.431	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835344444	DYGXSENVDCXWTL-IFXJQAMLSA-N	407.471	-0.546	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)CCc4ccc(O)nn4)CCO3)C2)CC1	1839649871	ORLNFSRYXZMCDX-HXUWFJFHSA-N	415.450	-0.125	30	20	HBED	
Cc1nccn1[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044047	JEHCBZWDEGCRNV-LIRRHRJNSA-N	404.423	-0.703	30	20	HBED	
CCOC(=O)O[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044257	AQKXRRIXWIYJMW-UGSOOPFHSA-N	412.395	-0.908	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)COc3ccccc3F)C2)C1	1840044586	MPPHSYBEKZJGOK-FQEVSTJZSA-N	420.393	-0.251	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cccnc3C(N)=O)C2)C1	1840840535	WARIZKBUJUWCLA-HXUWFJFHSA-N	400.435	-0.336	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC(=O)N[C@H]2CCCC[C@@H]2C)c1=O	7394556	XYZMKRPWSQRLOR-KBPBESRZSA-N	405.455	-0.052	30	20	HBED	
COCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)C(=O)Nc2cc(C)n(CCC#N)n2)C1	437737201	NUMCNQOEGSVPBG-HIFRSBDPSA-N	404.471	0.433	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1	463623091	LWHROQSBXQVUDJ-JOCBIADPSA-N	404.467	-0.387	30	20	HBED	
CNC(=O)CN1CCC(NC(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)CC1	464829961	MXIMJHZNVQWZIO-AWEZNQCLSA-N	400.487	-0.221	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(S(=O)(=O)c1ccc(C#N)c(Cl)c1)C2	466727681	JXLKCNUVEZRLER-UHFFFAOYSA-N	424.870	-0.137	30	20	HBED	
Cc1c(NC(=O)C(=O)NCCn2cnc(C#N)n2)cccc1S(=O)(=O)NC1CC1	508361243	RITPCIBEGALWMR-UHFFFAOYSA-N	417.451	-0.346	30	20	HBED	
COc1ccc(S(=O)(=O)N2CC(NC(=O)NCCn3cnc(C#N)n3)C2)cc1	510613515	IKGPTRZXFQFCBV-UHFFFAOYSA-N	405.440	-0.469	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCN(C(=O)C(=O)NC3CC3)CC2)CC1	512473557	DOAXGWJIXXGQNN-QGZVFWFLSA-N	404.515	-0.898	30	20	HBED	
CN(C(=O)Cn1cnc(C#N)n1)[C@H]1CCCC[C@H]1N(C)C(=O)Cn1cnc(C#N)n1	540481985	URUQTAABIJOQQQ-OKILXGFUSA-N	410.442	-0.459	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)N[C@H]1CCCN(c2cnn(C)c2)C1	584428967	CHXNVMUGOKWLQN-ZDUSSCGKSA-N	413.486	-0.227	30	20	HBED	
CCn1cc(N=C2S[C@@H](CC(=O)NC)C(=O)N2CCCNS(C)(=O)=O)cn1	726110375	GOQOYTPQDNZWNO-LBPRGKRZSA-N	416.529	-0.090	30	20	HBED	
CCn1cc(C=c2sc(=C(C#N)C(=O)N[C@H](C)COC)n(CCOC)c2=O)cn1	732561106	HIOKFPVFERIZFY-CYBMUJFWSA-N	419.507	-0.573	30	20	HBED	
N#CCn1cc(NC(=O)C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cn1	746365324	KXNBQXAAVSVMBD-UHFFFAOYSA-N	401.471	-0.108	30	20	HBED	
C#C[C@@H](NCC(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1)[C@H]1CCCO1	775789218	LBTUWMUWSLKANU-HZPDHXFCSA-N	410.496	-0.105	30	20	HBED	
CCOC(=O)CN(C)C(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1	784212803	PHOLOGCOPWWIOC-LBPRGKRZSA-N	411.436	-0.210	30	20	HBED	
C#CCN=c1nc(N(C)CC2(O)CCOCC2)[nH]c(N(C)CC2(O)CCOCC2)n1	804631036	NDPFYIWUHHIAAJ-UHFFFAOYSA-N	420.514	-0.706	30	20	HBED	
C#CCNC(=O)CN1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)[C@@H]1CC[C@H](CN2CCOCC2)O1	1109545013	WNWHNQTUVPRVJY-GFEQUFNTSA-N	404.511	-0.663	30	20	HBED	
CC(C)(C)OC(=O)N1CC(C(=O)N2CC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)C1	1778126822	VDIOLZYBEPDQSL-FQEVSTJZSA-N	421.450	-0.229	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](O)NC(=O)OCC)C[C@@H]21	1784485561	PVCVQPLXYQGBRZ-JLHDYFKBSA-N	411.455	-0.931	30	20	HBED	
O=C1CC[C@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)/C=N/O[C@@H]4CCCCO4)C[C@@H]32)N1	1786677086	YUFLEWHBDGIIDT-CZEHWQNNSA-N	422.482	-0.226	30	20	HBED	
O=C(C#CC1(O)CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CCC(=O)N3)C[C@@H]21	1788628472	HZASRBNVNQIBRA-XSLAGTTESA-N	417.506	-0.057	30	20	HBED	
C=CCC(CC=C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1C(=O)CNC1=O)C2	1792921868	LASKULMCKUWIDE-JLVBRIDZSA-N	404.467	-0.104	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C[C@@H]1NC(=O)NC1=O	1794209584	IHDXMUOJVDJQRF-APOKEXRKSA-N	421.454	-0.248	30	20	HBED	
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(C#N)CC1)[C@H]1SC(=N)NC1=O	1795410064	GZHIWVGDHUOGSF-UJPOAAIJSA-N	405.480	-0.318	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc(O)nn1)C2	1797808301	BCMKOATZEVNQAD-AACUENJTSA-N	419.438	-0.086	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](O)N1CCOCC1)C2	1799394489	ITNBQKPDSSQJFC-RNGZQALNSA-N	412.487	-0.973	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CC(c2ccccc2)=NN1	1800157956	JGAAGKFLJPKSGW-DOHHPOSVSA-N	410.430	-0.570	30	20	HBED	
CC(C)n1nc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)cc1C(=O)O	1800773320	KQNALMOPHCPCNB-DPIQGUFMSA-N	418.406	-0.547	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)c2cnc(O)nc2O)[C@H]1c1cccnc1	1812878833	MIFQSTUYBHITAD-LRDDRELGSA-N	411.374	-0.310	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)Nc1cc([C@H]2CCCCN2C(=O)Cn2cnnn2)[nH]n1	1814437042	DGONGKYMEPAYOW-LMVHVUTASA-N	413.442	-0.053	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCCC3=O)C2)C1	1831391212	KCKQPRSMNDNYCH-UZLBHIALSA-N	407.467	-0.897	30	20	HBED	
N#CCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CC[C@@H]4CCC(=O)N4C3)C2)C1	1834765931	NARJJTMZYYYUMM-JXXFODFXSA-N	404.467	-0.243	30	20	HBED	
N#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)C(F)(F)F)C2)C1	1835364361	RWXOQUGSJVJUIR-OAHLLOKOSA-N	406.361	-0.575	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3ccc(C#N)cc3)C2)C1	1839158243	FHYKDBNWJAGZGX-IIBYNOLFSA-N	414.462	-0.308	30	20	HBED	
CCC(=O)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1839830672	ZJGBXVRIJUZGGC-JOFDYHQFSA-N	411.455	-0.049	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCC(=O)NCCc2ccccc2OC)C1=O	437708929	ZFOMTKMDQNPVQV-UHFFFAOYSA-N	402.407	-0.553	30	20	HBED	
C=CCNC(=O)c1cccc(S(=O)(=O)N2CCN(CCS(N)(=O)=O)CC2)c1	470789426	KROPTFXBXOWEDM-UHFFFAOYSA-N	416.525	-0.803	30	20	HBED	
COC(=O)CCN1CC[C@@H](NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)C1=O	499806469	YIJVUSDLODKWOV-OAHLLOKOSA-N	400.439	-0.051	30	20	HBED	
CN(CC(=O)N1CCC[C@H]1CS(N)(=O)=O)S(=O)(=O)c1ccc(C#N)cc1	511102855	ZICCNZFIAFRLQY-ZDUSSCGKSA-N	400.482	-0.542	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)NC1CCN(c3ccc(C#N)cn3)CC1)c(=O)n2C	608951782	VQFKQCZHIXABIC-UHFFFAOYSA-N	422.449	-0.514	30	20	HBED	
C#CCNC(=O)CN1CCN(Cc2cc(O)n3ncc(C(=O)OCC)c3n2)CC1	728570737	LVWMPADPHMFSFJ-UHFFFAOYSA-N	400.439	-0.521	30	20	HBED	
COc1cccc([C@H](C#N)NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1OC	729426584	VBTQVADDDVUODX-LBPRGKRZSA-N	412.406	-0.168	30	20	HBED	
N#Cc1ccc(CNC(=O)COC(=O)[C@@H]2CC(=O)N(CCN3CCOCC3)C2)cc1	785658145	YXFBAQHZVIKZPN-GOSISDBHSA-N	414.462	-0.102	30	20	HBED	
CN1CC[C@](O)(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CC[C@](F)(C#N)C2)C1	1618466670	NWKOXKYVZSDGKC-RRQGHBQHSA-N	412.491	-0.311	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CCO[C@]2(CCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1780247499	OQTVIEIPEYBLBR-QBCXYNDESA-N	419.438	-0.258	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](C)ON=C(C)C)C2)C1	1781397227	UQCJWAHMSURTOQ-LBTNJELSSA-N	414.459	-0.318	30	20	HBED	
NC(=O)[C@@H](N)CCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21	1786891800	URDSODZBASBUMS-NSYAKHCPSA-N	422.530	-0.969	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](O)NC(=O)OCC)[C@H]2C1	1788469579	OKVHRCKGPVDTLA-MDLJMBGESA-N	413.471	-0.378	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cnncc3C(=O)O)[C@H]2C1	1788886025	LHQMKKCAKSLHKP-PYTWLRIVSA-N	416.434	-0.194	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)N1C[C@H]3C[C@H]3C1)C2	1792490042	IYHYJWWSJWYAEL-GCDDVVDISA-N	416.522	-0.225	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1	1793010680	ASHBGSAUUHBXFC-GGXPGOJBSA-N	419.503	-0.115	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)CS(C)(=O)=O	1793370506	NPMAMNDUCUBROO-QMHWVQJVSA-N	416.540	-0.170	30	20	HBED	
N#Cc1ccc(CCC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@@H]2C[C@H](O)CN2)cc1	1799137608	WLKVCGGMTCUERN-RVDAZCDBSA-N	412.490	-0.197	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@H](CNC(=O)c2cccc(=O)n2O)[C@H]1c1cccnc1	1804950909	LJDIELBJQCDNLJ-IFXJQAMLSA-N	410.386	-0.112	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](O)C(C)C)C2)C1	1829762970	VHXWMFXWLVDDNH-CFPAGDMOSA-N	409.483	-0.682	30	20	HBED	
COC(=O)CSCC(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1831438245	MVEMPBYRWQFETR-GOSISDBHSA-N	413.496	-0.101	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)c4cccnc4C(N)=O)CCO3)C2)CC1	1833307307	BVNQXEIMRDEQGT-FQEVSTJZSA-N	413.434	-0.446	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(COCCN(C(=O)c3cc(O)no3)C2)C1	1837443749	IMDLLKRRIHFVFW-YBCYLVPRSA-N	421.454	-0.078	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnn(C)c3)C2)C1	1839174125	HHDATSOPKRNFRY-HXUWFJFHSA-N	420.466	-0.001	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1839845371	NNPHPQYHSUCMQR-YWZLYKJASA-N	405.451	-0.420	30	20	HBED	
CC(C)(C)OC(=O)CC(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840040151	QQJIJYHISWNOHR-LJQANCHMSA-N	410.423	-0.737	30	20	HBED	
CCOC(=O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840045219	XUPCOVHLPUKXFR-LJQANCHMSA-N	410.423	-0.880	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCc3ncc[nH]3)CCO2)C1	1840323553	NMOYXGYABNRLJJ-OXJNMPFZSA-N	404.467	-0.163	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840814214	VESWEFZUQLDPCF-MGPUTAFESA-N	421.498	-0.156	30	20	HBED	
CN(CC(=O)N1CC2(CCCN2C(=O)c2n[nH]c3ccc(C#N)cc23)C1)C(=O)C(=O)O	1845582549	QGGMYZCTMODVLR-UHFFFAOYSA-N	424.417	-0.205	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CCN1CCN(C)CC1	1847263270	QEZCOGAOWJKEDH-VMLVWOMUSA-N	403.527	-0.316	30	20	HBED	
N/C(=N/CCC(=O)N1CCN(c2ncccn2)CC1)NCCCN1CCOCC1	303976431	KFAWFLOEUFPJNL-UHFFFAOYSA-N	404.519	-0.858	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)N1CCC(C(=O)NCCCN2CCOCC2)CC1	409561873	NVYRZFLGXWFJKR-MRXNPFEDSA-N	415.560	-0.127	30	20	HBED	
COCCNC(=O)[C@H]1CC[C@H](C)N(C(=O)C(=O)Nc2cc(C)n(CCC#N)n2)C1	437737207	NUMCNQOEGSVPBG-ZFWWWQNUSA-N	404.471	0.433	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CCN(C(=O)[C@H]3CCCN3C)CC2)nn1CCC#N	505055215	PFJOYCYVBXVUCS-OAHLLOKOSA-N	401.471	-0.191	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCn3cnnc3C2)CC1	533284809	ABNXBGVGQAIWRB-UHFFFAOYSA-N	415.479	-0.502	30	20	HBED	
N#CC(C(=O)[C@H]1CCOC1)=c1sc(=Cc2cc(F)cc(F)c2)c(=O)n1CC(N)=O	547962895	MFKKLCKIWBRPMO-NSHDSACASA-N	419.409	-0.218	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)CC1	728533153	WQAXDVXBJMSKLZ-NRFANRHFSA-N	411.462	-0.653	30	20	HBED	
C#CCN1CCN(C(=O)CN(C)Cc2nnnn2-c2cc(OC)cc(OC)c2)CC1	752337643	PPWZCIDDIXESOJ-UHFFFAOYSA-N	413.482	-0.111	30	20	HBED	
Cc1c(C(=O)O)oc2c1C(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)CCC2	771896870	JXEDSKYDZDDIPS-UHFFFAOYSA-N	410.408	-0.297	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(CCN(C(=O)CN3CCN(C(C)=O)CC3)C2)C1	1778352873	KROPXANJIZBTPW-HXUWFJFHSA-N	424.567	-0.100	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)CNCP(=O)(O)O)CCO2)C1	1778969142	CYTVOOGTLSGFDJ-GUYCJALGSA-N	419.415	-0.886	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CC[C@@]2(C1)CN(C(=O)CN1CCOCC1)CCO2	1779104076	FTWDZPUKOQNLCH-JJTSJLALSA-N	424.498	-0.323	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCc3nc(N)n[nH]3)C[C@@H]21	1784484414	CAXLLBDOCFJCDP-AJNGGQMLSA-N	404.471	-0.663	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)N1CCN(C)CC1)C2	1793345172	KGGLBXXJHBPJFR-APAFKAMOSA-N	406.527	-0.750	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)CS(C)(=O)=O	1793366561	PKNSFYPXCLEDHS-GVRJEKJASA-N	400.497	-0.705	30	20	HBED	
COCCOCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2	1795355535	GVOGCQOHAKEWOL-XEMDLRDOSA-N	408.495	-0.062	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](O)N1CCOCC1	1797810589	YPKCVWGHSOGVQC-NAHJCDBISA-N	412.487	-0.973	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H](O)NC(=O)OCC)C3)C2)C1	1829669045	OFJUUKMWGRHWON-DNVCBOLYSA-N	411.455	-0.527	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)COc3ccc(O)nn3)C2)C1	1830061477	GXALIPQJFWHIPD-IBGZPJMESA-N	419.438	-0.433	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CSCC(=O)O)C2)C1	1831402363	WQPDYMXAIQUBNP-KDOFPFPSSA-N	414.480	-0.701	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCC(=O)NC3)C2)C1	1831418986	IZVYOZLIHRVLIS-GUXCAODWSA-N	409.483	-0.440	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3c(C)noc3N)CCO2)C1	1835621480	IUWFLFHFEAEYCV-LIRRHRJNSA-N	406.439	-0.326	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3)C2)C1	1837397740	SQBSRSREBOELAC-BXTJHSDWSA-N	409.483	-0.706	30	20	HBED	
CN(C)CCN(Cc1ccc(C#N)cc1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	47281082	CFHAROHXZIDPAA-UHFFFAOYSA-N	405.480	-0.292	30	20	HBED	
CC(C)NS(=O)(=O)NCCNC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	428434950	XZTPIKFJWZPBLZ-UHFFFAOYSA-N	417.513	-0.873	30	20	HBED	
CC(C)CNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1C[C@@H]1CCOC1	441929781	IUXDZLZPNKZTHU-AWEZNQCLSA-N	415.519	-0.045	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)N3CCN4C(=O)NC(=O)[C@@H]4C3)n2)c(F)c1	442018453	ALZANHJYRXLBKT-ZDUSSCGKSA-N	411.353	-0.416	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cc(C(=O)NC)ccc2C)CC1	491137465	CPCZWQXIQICFMD-UHFFFAOYSA-N	401.467	-0.260	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CCN(c3ccc(C(N)=O)cn3)CC2)nn1CCC#N	504503167	PIXWNFIPDKRRTR-UHFFFAOYSA-N	410.438	-0.114	30	20	HBED	
N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCN(CCn3cncn3)CC2)cc1	525348568	BUOSWJARCQNHMB-UHFFFAOYSA-N	417.495	-0.072	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCCN(C(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)C1	545185100	MWUGIJDTFMYDFQ-CQSZACIVSA-N	417.451	-0.382	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)Nc2ccn(CCN3CCOCC3)n2)c1	564469043	XSMSECUGBZPUSB-UHFFFAOYSA-N	418.479	0.004	30	20	HBED	
N#CCNC(=O)CNC(=O)NCc1cccc(NC(=O)CCN2CCOCC2)c1	580590052	PFCWLVFQVDIDLQ-UHFFFAOYSA-N	402.455	-0.214	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@H](C)C(=O)N2CCC(C(=O)OC)CC2)C1=O	726042246	GYSRKHRTMKDQEF-LLVKDONJSA-N	409.395	-0.694	30	20	HBED	
Cn1cc(N2CC[C@H](OC(=O)C/N=C3/NS(=O)(=O)c4ccccc43)C2=O)cn1	732313909	DXOGVMZVTPHFJD-ZDUSSCGKSA-N	403.420	-0.193	30	20	HBED	
C#CCNC(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c1ccc(CNC(C)=O)s1	745248106	FRVVTCHAEGLQPP-SNVBAGLBSA-N	401.466	-0.656	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2ccc([N+](=O)[O-])cc2Cl)c(=O)n(C)c1=O	783856678	IPSXBJQQQMSLBE-UHFFFAOYSA-N	401.788	-0.042	30	20	HBED	
C[C@]1(CCc2ccccc2)NC(=O)N(NS(=O)(=O)N2CCO[C@@H](C#N)C2)C1=O	800130007	BNTDJHLUSNTDLV-WMLDXEAASA-N	407.452	-0.097	30	20	HBED	
C#CCn1ccc(CN(CCOC)C(=O)C(=O)NC[C@H]2COC3(CCOCC3)O2)n1	806714654	FRSJOHYVZBTWSO-KRWDZBQOSA-N	420.466	-0.470	30	20	HBED	
C=CCNC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1	921105076	LFSCBLJGBVTBPE-UHFFFAOYSA-N	416.481	-0.079	30	20	HBED	
CCO[C@]1(c2nnc(N3CCO[C@H](C#N)C3)n2C[C@]2(O)CCN(C)C2)CCOC1	1746737344	ZFYAOMVJSNZEQE-AYOQOUSVSA-N	406.487	-0.274	30	20	HBED	
Cc1nccn1CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](C#N)C1	1751809857	XCATXUFQUJAFNY-GXTWGEPZSA-N	408.488	-0.178	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@@]3(CCN(C(=O)[C@H](O)N4CCOCC4)C3)C2)c1	1779096299	SLZMPNOPPGLQQM-PZJWPPBQSA-N	414.462	-0.348	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CN4CCOC4=O)C[C@@H]32)c1	1789342623	CRWUAEMNNPSVKQ-DZKIICNBSA-N	401.423	-0.068	30	20	HBED	
C#CCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](COC(C)=O)OC(C)=O)C[C@@H]21	1792172444	HXNRSCOASRJIEM-XSLAGTTESA-N	408.451	-0.126	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnc(C(F)(F)F)cn1	1796071008	VCWBJHRVDNOFIS-KEODLESXSA-N	412.324	-0.213	30	20	HBED	
Cn1nc(C(F)(F)F)cc1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1798191025	WKTROKFHSJMCNP-KEODLESXSA-N	414.340	-0.270	30	20	HBED	
NC(=O)c1nccnc1C(=O)N1CCCC[C@@H]1c1cc(NC(=O)C#CC(=O)O)n[nH]1	1822201165	VNXCFDKDHUYKNN-LLVKDONJSA-N	411.378	-0.308	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1CCc2nc(NC(=O)CN(C)C(=O)C(=O)O)sc2C1	1824668680	YWYSRFZJSMANAB-WDEREUQCSA-N	422.463	-0.364	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)CNC(=S)NCC)C3)C2)C1	1829672564	RXRKTHZORNQDGZ-IBGZPJMESA-N	410.540	-0.107	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)nc(O)n3)C2)C1	1831425907	WRXASOHVHREPNH-YJYMSZOUSA-N	422.438	-0.451	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)CSC(=N)N)CCO2)C1	1835512215	JIYIWTRIYCSSFU-SCLBCKFNSA-N	414.528	-0.357	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](N)c1ccccn1)CCO2	1835695158	JUULTYHVCXGFCF-HGHGUNKESA-N	416.478	-0.424	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3cc(C)cn3)CCO2)C1	1836195650	UMMJWOWPDQCHTE-FXAWDEMLSA-N	404.467	-0.314	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@]2(C1)CN(C(=O)c1cnc(O)[nH]1)CCO2	1838067385	AODPHDNEHIJOCU-QVQQHXNLSA-N	420.470	-0.343	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc[n+]([O-])cc3)CCO2)C1	1838331953	WIKPDZFCYBXXKA-JXFKEZNVSA-N	405.451	-0.019	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(CO)on3)CCO2)C1	1838801555	GRZJDTKNJTUMRX-OXQOHEQNSA-N	423.466	-0.190	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCC(=O)N1C)CCO2	1839215210	BZSRHKFBYWTKHS-FTRWYGJKSA-N	424.498	-0.136	30	20	HBED	
CC(=O)NCCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1839885339	PZBUGTGWFQWPQW-LJQANCHMSA-N	403.439	-0.517	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)n3cnnn3)C2)C1	1839890498	CXGWOAZRJJDHCG-CZUORRHYSA-N	414.413	-0.098	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc4nn[nH]c4c3)C2)C1	1840044337	DMTYJIHGSTYEAG-IBGZPJMESA-N	413.390	-0.884	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CCNC(=O)c3ccc[nH]3)C2)C1	1840158335	KJBAQZIMWQUVJN-KUHUBIRLSA-N	424.523	-0.091	30	20	HBED	
C[C@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C#Cc3ccccc3)C2)C1)n1cnnn1	1840475796	LOIGRKDGBDZWJZ-UTKZUKDTSA-N	424.461	-0.258	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](COC(C)=O)OC(C)=O)C2)C1	1840842729	YAEARWSRBFSPNT-XLIONFOSSA-N	424.450	-0.649	30	20	HBED	
N#Cc1cccc(C(=O)N2CCCC23CN(C(=O)c2cc(=O)n4[nH]nnc4n2)C3)c1	1844894338	NVCPKQLGGDPYSH-UHFFFAOYSA-N	404.390	-0.185	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC[C@H]4[C@@H]3CCN4C(=O)C[C@@H]3NC(=O)NC3=O)c2c1	1848129273	DLQBBFGNBGTMFC-KKUMJFAQSA-N	421.417	-0.152	30	20	HBED	
CN(C)CCN(Cc1cccc(C#N)c1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	65975204	ADYPPAZJSWDJOO-UHFFFAOYSA-N	405.480	-0.292	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CCC[C@@]2(CNC(=O)C2)C1	460719017	QCLQZGWSJREPSR-HXUWFJFHSA-N	407.434	0.515	30	20	HBED	
Cc1ccc(C#N)cc1NC(=O)C(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1	473374534	RMNIPGOFUMZEHZ-UHFFFAOYSA-N	411.418	-0.375	30	20	HBED	
COC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)C(=O)N2CCO[C@H](C#N)C2)cc1	520700484	QIIBMRXWLRSJJS-GXTWGEPZSA-N	410.452	-0.311	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)N1CC[C@@H](NS(C)(=O)=O)C1	542290760	VQUUEGOFIMFULY-CYBMUJFWSA-N	410.452	-0.328	30	20	HBED	
N#Cc1cccnc1N1CCN(C(=O)C(=O)NCCNC(=O)c2cccnc2)CC1	559762571	IIOYQDAFAMSWFM-UHFFFAOYSA-N	407.434	-0.457	30	20	HBED	
Cc1nc2n(n1)C[C@@H](NC(=O)C(=O)N[C@H]1CCN(Cc3ccc(C#N)cc3)C1=O)CC2	574864517	MYQSOHJROOUMMH-IRXDYDNUSA-N	421.461	-0.194	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)N2CCC[C@H](CS(N)(=O)=O)C2)c1	577430157	RDRPADKMDWDQIN-ZDUSSCGKSA-N	400.482	-0.636	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2cnn(CC)c2)c1=O	732562836	KQBCMABJOPRCGQ-UHFFFAOYSA-N	401.492	-0.056	30	20	HBED	
COCc1cccc(C=c2sc(=C(C#N)C#N)n(CCNS(C)(=O)=O)c2=O)c1	743727845	FARSCXCKDRGBOM-UHFFFAOYSA-N	418.500	-0.368	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	765406011	KVVKNUXLYGAZTM-HNNXBMFYSA-N	417.491	-0.881	30	20	HBED	
CCN(CC)c1ccc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(O)c1	771898559	ZSGCLARZNYCLSJ-UHFFFAOYSA-N	409.468	-0.052	30	20	HBED	
COc1cc(C=c2sc(=C(C#N)C#N)n(CCNS(C)(=O)=O)c2=O)ccc1C	772312694	HMSUMMQMZIXZSU-UHFFFAOYSA-N	418.500	-0.197	30	20	HBED	
COC(=O)[C@@]12CCOC[C@@H]1CN(C(=O)C(=O)NCCNc1ncccc1C#N)C2	787778823	RYMMOPRUINBOQL-IFXJQAMLSA-N	401.423	-0.481	30	20	HBED	
C#CCNC(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1	857329126	CCXQJMYEOHDECU-CQSZACIVSA-N	421.475	-0.166	30	20	HBED	
CC(C)OCCCNC(=O)[C@@H](C#N)C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1	916872081	BOXCXDNRGWJWLB-ZDUSSCGKSA-N	401.423	-0.114	30	20	HBED	
N#Cc1cn(CC(=O)NCC(=O)N2CCN(Cc3ccccc3)CC2)c(=O)nc1O	1464729624	LWMWRQATWWCXRD-UHFFFAOYSA-N	410.434	-0.719	30	20	HBED	
CS(=O)(=O)N1CCN(CCNC(=O)N2CCN(c3ccc(C#N)nc3)CC2)CC1	1683666360	PBIJVTSJQJGNKG-UHFFFAOYSA-N	421.527	-0.638	30	20	HBED	
CS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@](F)(C#N)C1	1770336938	KCIWEBMBINZMQL-SMDDNHRTSA-N	405.477	-0.333	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](O)N3CCOCC3)C2)C1	1779086323	FVZLYBRLBVIORS-ZVZYQTTQSA-N	401.529	-0.579	30	20	HBED	
CCOC(=O)c1cc(C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)ccn1	1783567179	SKIGMGFIGQPIOB-HXUWFJFHSA-N	415.402	-0.210	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(CCN(C(=O)COc3cccnn3)C2)C1	1784457463	QBJVEBXSLRTUAC-FQEVSTJZSA-N	416.482	-0.033	30	20	HBED	
CN(C)C(=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@H]3CCCCO3)C[C@@H]21	1786741258	CLJNMDSVJMWFTO-VVFYGPNTSA-N	410.471	-0.417	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CCCS1(=O)=O	1800395050	QGXCRVOJPIFNBR-YIDVYQOGSA-N	414.524	-0.274	30	20	HBED	
Cc1cn(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC2CC2)C3)c(=O)nc1O	1801969761	KBMCHSZKKRMMMP-JLVBRIDZSA-N	400.435	-0.740	30	20	HBED	
CN(CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)C1(C#N)CC1)CC2)C(=O)C(=O)O	1824669407	BKENAZKANTYHAY-SECBINFHSA-N	405.436	-0.098	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(O)n(C)n3)CCO2)C1	1833401201	UVZHHJHQRBKPHK-IFXJQAMLSA-N	408.455	-0.213	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc(N3CCOCC3)cn1)CCO2	1833615126	MUCJRERAJQHSOZ-NRFANRHFSA-N	414.462	-0.379	30	20	HBED	
N#CCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc4c(c3)CCNCC4)C2)C1	1834767276	PABGLOLTMPQYEM-NRFANRHFSA-N	413.478	-0.247	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc[n+]([O-])cc3)C2)C1	1837398541	DCLARORMJOXWNI-UWJYYQICSA-N	419.478	-0.037	30	20	HBED	
CNC(=O)CC(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837440608	PHFVHAWBVDFUOC-CIPMJJFUSA-N	409.487	-0.949	30	20	HBED	
COc1ccc(CC(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@@H](C)O)CCO3)c(C#N)c1	1840026787	VSYLIHNWFWHKTG-QVKFZJNVSA-N	417.462	-0.053	30	20	HBED	
CN(C)C(=O)NCCN(C)C(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	514751401	IIQBOTJPJHYWKJ-INIZCTEOSA-N	414.466	-0.495	30	20	HBED	
N#CC1CN(C(=O)[C@H](CCC(N)=O)NS(=O)(=O)c2ccc3c(c2)OCCO3)C1	590482976	FGZIQACGZQRSSL-ZDUSSCGKSA-N	408.436	-0.648	30	20	HBED	
COCCN(C(=O)CON=C(N)c1ccc2c(c1)CCO2)[C@@H]1CCS(=O)(=O)C1	753830531	SRWYVKBRDMSIGG-OAHLLOKOSA-N	411.480	-0.080	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCCC[C@H]1CS(N)(=O)=O	769595003	RBZUFYPRMGNCAM-OCCSQVGLSA-N	414.509	-0.105	30	20	HBED	
CCn1cc(N=C2S[C@H](CC(=O)NC)C(=O)N2CCN2CCNC(=O)C2)cn1	781104519	WPDMDNSRWGVJOH-CYBMUJFWSA-N	407.500	-0.598	30	20	HBED	
N#Cc1cccc(CNC(=O)COC(=O)[C@@H]2CC(=O)N(CCN3CCOCC3)C2)c1	785660584	GRWXKKHBQQGMJX-GOSISDBHSA-N	414.462	-0.102	30	20	HBED	
CC(C)(C)NC(=O)CNC(=O)COC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	918817249	CLOYSEGQDLQFGJ-UHFFFAOYSA-N	424.479	-0.311	30	20	HBED	
N#Cc1c(NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)nc2n1CCS2	1338793223	JCSXPHQNGPMSSM-VIFPVBQESA-N	408.465	-0.036	30	20	HBED	
CNC(=O)CC(=O)N1CCO[C@]2(CCN(C(=O)COc3ccccc3C#N)C2)C1	1785375694	FVIVLSOXNCLARA-FQEVSTJZSA-N	400.435	-0.097	30	20	HBED	
N#Cc1ccc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CC[C@@H](N)C(N)=O)[C@H]3C2)cc1	1786890110	KGXYKKHJGLKYPE-FJIDUMEYSA-N	413.478	-0.256	30	20	HBED	
O=C(NC[C@@H]1CCN(C(=O)/C=N/O[C@H]2CCCCO2)[C@H]1c1cccnc1)C(O)O	1802921147	XMORISPXPTWBKG-MVLHGAAYSA-N	406.439	-0.073	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc(N)s3)C2)C1	1831392451	DTPHPUUNPPZFHR-FZKQIMNGSA-N	408.480	-0.166	30	20	HBED	
COc1nc(C)ccc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1838177571	ARBMEKFFXFVAJW-HXUWFJFHSA-N	417.418	-0.443	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc4c(c3)COC4)C2)C1	1840042584	CFKSTJWQUQHUEZ-OAQYLSRUSA-N	414.414	-0.125	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccc4c3OCC4)C2)C1	1840042665	HOXDJSJSJLSWJQ-NRFANRHFSA-N	414.414	-0.221	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)Nc1cccnc1-n1cncn1	465416232	JSWWEVSEOHWGHU-ZDUSSCGKSA-N	418.421	0.000	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)CN3C(=O)[C@H]4[C@H]5CC[C@@H](O5)[C@@H]4C3=O)C2=O)cc1	485997665	BKESTOYMTNEWKS-CFRSGVNKSA-N	422.441	-0.062	30	20	HBED	
C#CCSCCNC(=O)N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1	740075853	NDVYTVHAJWVNMA-UHFFFAOYSA-N	400.482	-0.239	30	20	HBED	
C=CCNC(=O)c1ccc(NC(=O)C(=O)NCCS(=O)(=O)N2CCOCC2)cc1	748113488	CMXKNUJPMMWLSO-UHFFFAOYSA-N	424.479	-0.681	30	20	HBED	
C#CCN1CCN(C(=O)CN2CCN(c3cc(N4CCOCC4)ncn3)CC2)CC1	748820982	GGFKZPMMFGGWAF-UHFFFAOYSA-N	413.526	-0.787	30	20	HBED	
CC[C@H](NC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CCOCC1	752767020	DDASIDMDZLJTGZ-AWEZNQCLSA-N	408.480	-0.131	30	20	HBED	
CCn1nccc1C=c1sc(=C(C#N)C(=O)NCCCOC)n(CCOC)c1=O	753789731	YSLPBCJFGPCNFL-UHFFFAOYSA-N	419.507	-0.572	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(C)C[C@@H]2CNC(=O)OC(C)(C)C)C1=O	763479468	VVSIMKNOJBUHBC-ZDUSSCGKSA-N	423.470	-0.370	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1)c1cc[nH]n1	772330794	OLCGBTFYAXYHNF-GOSISDBHSA-N	420.426	-0.470	30	20	HBED	
C[C@@H]1C(=O)NCCN1C(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1	784007357	CUIZEKLJSGLWLE-GHTHLWOPSA-N	421.479	-0.215	30	20	HBED	
CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)C(=O)NCCNc1ncccc1C#N	787787405	KCEHTMUQPHDANK-INIZCTEOSA-N	415.498	-0.460	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)OCc2nnnn2CC2CCOCC2)c1	795323361	FKZVROMUHLOCLV-UHFFFAOYSA-N	420.451	-0.007	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N1CCN(CC(=O)N2CCCC2)CC1	917354482	CKBPJHGPPWUVQF-UHFFFAOYSA-N	419.507	-0.508	30	20	HBED	
C[C@@H](CC(=O)N1CCC(OCC(N)=O)CC1)/N=C1/NS(=O)(=O)c2ccccc21	1252301912	VINSJLWVXYWLQZ-LBPRGKRZSA-N	408.480	-0.003	30	20	HBED	
O=C1CC(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)/C=N/O[C@@H]4CCCCO4)C[C@@H]32)=NN1	1788554595	HONKQTBRCRQIDN-MBXOPVHOSA-N	421.454	-0.629	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)NC(=O)CC)C2	1792484807	UGSDDAANPOARNA-YAXNIQRTSA-N	406.483	-0.651	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)C1(O)CCC1)C2	1792486744	WXAKOKXWTZHLMR-KJSVGROVSA-N	405.495	-0.015	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1797698821	WJITUOTYHFJHSK-HIDNGWRTSA-N	422.530	-0.245	30	20	HBED	
O=C(CN(CCO)CCO)NC[C@@H]1CCN(C(=O)C#CC2CC2)[C@@H]1c1cccnc1	1812712439	MYUVJEAUDOBIIW-SIKLNZKXSA-N	414.506	-0.213	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)COC)C2)C1	1829762887	UYLKWHIJZYXTLL-VPCYTDGVSA-N	409.483	-0.416	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C)nn3C)C2)C1	1831392045	ZFXVZJOJSVXBLW-OXQOHEQNSA-N	404.467	-0.163	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCSC(=N)N)C2)C1	1831392527	FFGMHBWQEWEBTN-RDTXWAMCSA-N	412.512	-0.502	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3cnn(C)c3)C2)C1	1831401591	CMQVUHXGROHRSE-OXQOHEQNSA-N	404.467	-0.543	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cc1ccccc1F)CCO2	1835007817	GEJZDXQVAGOYEN-HXUWFJFHSA-N	404.394	-0.087	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1	1838434257	OWLOEPVLKNTHAJ-KRWDZBQOSA-N	423.466	-0.776	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1840168792	SHNFPZUMFUZXHF-LJQANCHMSA-N	404.471	-0.421	30	20	HBED	
N#Cc1nc(N)n(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1C#N	490149148	HZOOGHRVCGKENX-UHFFFAOYSA-N	417.426	-0.119	30	20	HBED	
C[C@@H](CS(C)(=O)=O)N(C)C(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	588868881	VNTFJXMHTULOFX-BBRMVZONSA-N	420.491	-0.333	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NCc2ccc(CS(=O)(=O)NC)cc2)C1=O	670742047	KCJZJDBVYCDARR-INIZCTEOSA-N	422.507	-0.403	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)Nc2ccn(CC(=O)N3CCOCC3)n2)CC1	737008690	GQLIVXKESOOKAB-UHFFFAOYSA-N	402.455	-0.265	30	20	HBED	
Cn1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(C[C@@H]3CCCCO3)c2=O)cn1	758095240	VTYZQQNYTZNBJV-HNNXBMFYSA-N	413.503	-0.006	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCCC[C@H]2C(N)=O)c1	795328165	OAGZSFQXGVLYIN-AWEZNQCLSA-N	408.436	-0.754	30	20	HBED	
CN(C)CCCN(C(=O)CCN/C(O)=C1\N=CC=CC1=O)[C@@H]1CCS(=O)(=O)C1	1319267967	XQALVBYHGSQCNI-IAFNSTAXSA-N	412.512	-0.130	30	20	HBED	
C[C@H](CN1CCN(c2ccccn2)CC1)NC(=O)CCn1cc(C#N)c(O)nc1=O	1444416914	KUHUZDBLKMZUGQ-OAHLLOKOSA-N	411.466	-0.067	30	20	HBED	
CS(=O)(=O)N1CC[C@H](Cn2c([C@@H]3CCOC3)nnc2N2CCO[C@H](C#N)C2)C1	1712703775	KUTGRASUXBDQIR-RRFJBIMHSA-N	410.500	-0.208	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H](CC)NC(N)=O)C1	1777983218	RMCLSRPMKLNDLC-QCBUCWTNSA-N	408.499	-0.015	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1778850967	YBZGLLGVNBOKSB-BFUOFWGJSA-N	406.487	-0.278	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2cn3cccnc3n2)C1	1778989246	RGUBLEJKHOTUIG-FOIQADDNSA-N	411.418	-0.055	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)[C@@H]3CC(c4ccccc4)=NN3)C2)C1	1782608676	XPAYFZIFLWNJAX-LAUBAEHRSA-N	410.430	-0.330	30	20	HBED	
C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC)CCO2	1783055757	XGQUKNNIWZRORB-FOIQADDNSA-N	423.466	-0.094	30	20	HBED	
O=C(Cn1ccnn1)NC[C@@H]1OC[C@@H]2CCN(C(=O)C/N=C/c3ccco3)C[C@@H]21	1787120057	FRRLNSNBNNMWIG-DAOKTODISA-N	400.439	-0.030	30	20	HBED	
O=C(C#CC1(O)CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3cnnn3)C[C@@H]21	1788631715	WNRGECAMPYGIEX-ULQDDVLXSA-N	416.482	-0.649	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(O)nc(O)n1)C2	1797710646	MRIFMJHGRUNHPO-NDPMZMCLSA-N	406.439	-0.336	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(=C)CC(=O)OCC	1799302123	ZOSJJNFAYHXICI-BFUOYJEKSA-N	419.478	-0.056	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@H]2CNC(=O)C2)c1	1800523445	ANNCSQHGPGSGEM-OAFZBRQQSA-N	412.446	-0.094	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C3=NN(C)C(=O)CC3)C2)C1	1831387482	QFQPBPWBYIAUIA-FOIQADDNSA-N	420.466	-0.911	30	20	HBED	
CCc1ncccc1C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1833518220	PRSYOGGWODDOJC-FQEVSTJZSA-N	401.419	-0.198	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCC(N2CCC(NC(=O)CNC(=N)N)CC2)CC1	1834677236	XEOZNPGJHUXFFY-MRXNPFEDSA-N	408.547	-0.386	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCOC[C@]3(C2)CN(C(=O)c2nc[nH]n2)CCO3)cc1	1836345876	LWHWBONZUXXVHR-FQEVSTJZSA-N	410.434	-0.011	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1837201948	NWAVEFBTOBVWGC-SCLBCKFNSA-N	412.443	-0.943	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C#CC1(O)CCCCC1)CCO2	1837493678	QUSODPSCOPGZFI-OAQYLSRUSA-N	418.446	-0.771	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc4cc(C)ccn4c3=O)C2)C1	1839807761	CRPJMTAQVJALPB-NRFANRHFSA-N	410.430	-0.294	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(Cl)ccn3)C2)C1	1840042540	ZXVUKDWMRAUENH-SFHVURJKSA-N	407.810	-0.107	30	20	HBED	
C#CC(=O)N1CC2(CCCN2C(=O)[C@@H](CCCNC(=N)N)NC(=O)OC(C)(C)C)C1	1842872933	XJXFNAOSJYUMFV-CQSZACIVSA-N	420.514	-0.020	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)NCC1CCN(CC#N)CC1	476549154	ZDTLAAJNMKNSDN-ZDUSSCGKSA-N	407.496	-0.196	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cc(C)ccc2F)c(=O)n1CC(N)=O	523973662	JSBJAOFMVDNMQA-UHFFFAOYSA-N	400.435	-0.352	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccc([N+](=O)[O-])cc2)c(=O)n1CC(N)=O	524282005	LHPCCRYOAYSDQS-UHFFFAOYSA-N	415.431	-0.669	30	20	HBED	
C=CCN(CC(=O)NCCCN(C(C)C)S(C)(=O)=O)[C@H]1CCS(=O)(=O)C1	532718317	KFGHFFPZCZLCIN-HNNXBMFYSA-N	409.574	-0.162	30	20	HBED	
N#C[C@@H](c1cccs1)N1CCN(C(=O)CN2CCN3C(=O)C(=O)NC[C@H]3C2)CC1	537252888	QLFOKJHMKOKJIZ-GJZGRUSLSA-N	416.507	-0.900	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2cccc([N+](=O)[O-])c2)c(=O)n1CC(N)=O	608912560	ZEUGLSQJWGAECD-UHFFFAOYSA-N	415.431	-0.669	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2ccc(S(=O)(=O)N(C)OC)cc2)CC1	729281779	OMFVHRRTEDSAHA-UHFFFAOYSA-N	422.507	-0.234	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CNC(=O)c2ccc(OC)c(OC)c2)CC1	729282031	VRWRLISBYDHVKQ-UHFFFAOYSA-N	416.478	-0.283	30	20	HBED	
CC[C@H](N=c1nn[nH]n1-c1ccccc1)C(=O)NCCN/C(O)=C1/N=CC=CC1=O	732156754	REFJMCPXTZIEGH-HFUDNHEJSA-N	410.438	-0.083	30	20	HBED	
CCN(CCC#N)C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C	919024777	XXFSJWHXSUASRQ-UHFFFAOYSA-N	412.468	-0.035	30	20	HBED	
C=C[C@@H]1OCCC[C@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)CN1CCN(C)C(=O)C1	996982087	GRAXUCWMKHCVCZ-ZBRFXRBCSA-N	404.511	-0.010	30	20	HBED	
N#Cc1cccc([C@@H](O)CN2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)c1	1191754496	VNUAOLKVDNSLBV-MSOLQXFVSA-N	406.508	-0.487	30	20	HBED	
CC(C)NS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CC[C@@](F)(C#N)C1	1706657505	OUGWODZZLKPDHU-BLLLJJGKSA-N	413.479	-0.001	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)CN3CCN(C(C)=O)CC3)C2)C1	1778352651	WDWWHVAOBOSUCM-DYESRHJHSA-N	422.526	-0.429	30	20	HBED	
C[C@H](C(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1)n1cnnn1	1779104938	HHLGUPBZADPJBZ-RVEATIDJSA-N	421.458	-0.407	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1779287073	XJXLCMFIBNEWGP-BTUAIKHXSA-N	405.499	-0.021	30	20	HBED	
COc1ccc(CC(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)cc1O	1783555478	IYBDYPGNBMTBSU-HXUWFJFHSA-N	402.403	-0.139	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)C3(C#N)CCC3)C2)C1	1785363274	JYCTYJLKJYPPFR-KSSFIOAISA-N	412.512	-0.162	30	20	HBED	
C[C@@H](CC(N)=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(C)(C)NCCC#N)[C@H]2C1	1786858211	OODSAACPOCQJCH-VGWMRTNUSA-N	407.515	-0.241	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CC[C@H](N)C(N)=O)[C@H]2C1	1786891487	MXTZGQJYODHOEL-QXKUPLGCSA-N	410.515	-0.868	30	20	HBED	
CN[C@H](CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](S)C(C)C)C[C@@H]21)C(=O)O	1786893721	MIGOSRPKNBVGIP-HAFSJTIUSA-N	401.529	-0.017	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C(F)(F)C(F)(F)C(=O)O)C[C@@H]21	1791072322	CGQPPNGGJHJZJV-GUBZILKMSA-N	424.303	-0.591	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3C(=O)C=CC3=O)[C@H]2C1	1791390892	YNZXCRFZOLTAML-VGWMRTNUSA-N	405.451	-0.518	30	20	HBED	
Cc1nc[nH]c1CSCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800777138	GZZWSYKCSHJONV-IVWMJMPLSA-N	406.464	-0.371	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCc3cnc[nH]3)C2)C1	1831387524	QLGAILRYSAEUIO-UZLBHIALSA-N	404.467	-0.163	30	20	HBED	
Cn1nncc1C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1833228074	RKFZUYBOOVARHR-LJQANCHMSA-N	419.486	-0.833	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C(C)=O)[nH]n3)CCO2)C1	1833820388	CVTVQUIDRJXZIW-QRWLVFNGSA-N	418.450	-0.279	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CS(C)(=O)=O)CCO2)C1	1835250585	VUHLYRDLUOZSGI-PBHICJAKSA-N	404.485	-0.922	30	20	HBED	
CN[C@H](CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](S)C(C)C)C2)C1)C(=O)O	1835752112	OLYBFBLWNVRGLE-DDUZABMNSA-N	417.528	-0.540	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1837385670	DSMQNLGSAIKMAX-QRWLVFNGSA-N	421.498	-0.156	30	20	HBED	
C[C@@H](S)C(=O)N1CCC(OC2CCN(C(=O)CN(CCO)CCO)CC2)CC1	1838760977	OIBKTCRTMUPNMW-OAHLLOKOSA-N	417.572	-0.410	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1onc3ccccc13)CCO2	1839547995	YUBCHDLKNJTQEJ-HXUWFJFHSA-N	413.386	-0.014	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CC(=O)NC3=O)C2)C1	1839839003	USVBGXAMXATOHL-KUHUBIRLSA-N	408.455	-0.793	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)ON=C(C)C)C2)C1	1839880726	ZCKOCWXBLOFXEP-SPYBWZPUSA-N	412.487	-0.232	30	20	HBED	
CC(C)(C)n1cc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)nn1	1840043285	OYBUNLVOYGJBFI-LJQANCHMSA-N	419.438	-0.809	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840814539	OZUXATBBGCDFSC-FOIQADDNSA-N	404.467	-0.173	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](CCC)NC(C)=O)CCO2)C1	1840851784	RGZBUJZXZYFGGQ-PLMTUMEDSA-N	423.510	-0.214	30	20	HBED	
COC[C@H](C)NC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1	25389645	RAOYKFWPHPUUCJ-AWEZNQCLSA-N	423.495	-0.275	30	20	HBED	
C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)C(=O)N(C)C	52077504	QPDHRFIIVCAZGL-AWEZNQCLSA-N	407.496	-0.543	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@](C)(O)CN(C)C)cc1	504582737	QHLKABCSGZOILR-SFHVURJKSA-N	412.512	-0.140	30	20	HBED	
Cc1ccc(C(=O)NC[C@@H]2CCN(S(C)(=O)=O)C2)cc1S(=O)(=O)NCC#N	512509768	SCWHNSPACCRRFA-ZDUSSCGKSA-N	414.509	-0.192	30	20	HBED	
Cc1ccc(C(=O)NCCN2CCS(=O)(=O)CC2)cc1S(=O)(=O)NCC#N	518177904	STEGSJZEKVFPQW-UHFFFAOYSA-N	414.509	-0.743	30	20	HBED	
CC(C)[C@@H](CNC(=O)C(=O)N(C)CCCc1[nH]nc(N)c1C#N)N1CCOCC1	559549324	BLXSAVOYYDGVHU-MRXNPFEDSA-N	405.503	-0.272	30	20	HBED	
NC(=O)COc1cccc(CNC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)c1	742771061	ZBNSKNOTVUXGPS-UHFFFAOYSA-N	402.432	-0.094	30	20	HBED	
C#C[C@H](NC(=O)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1)[C@H]1CCCO1	773549138	PWUAEBOSMPVEKA-LUKYLMHMSA-N	414.528	-0.152	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2cc(Br)nn2C)c(=O)n1C	782637354	RRBCGDLDBUQQFS-UHFFFAOYSA-N	410.297	-0.030	30	20	HBED	
C=C(Br)CNC(=O)C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1	787185902	WKDNXDCQJKCLTC-UHFFFAOYSA-N	423.267	-0.100	30	20	HBED	
CC(C)(C)n1cc(C#N)cc1NC(=O)C(=O)NCCS(=O)(=O)N1CCOCC1	789435219	ZPAXCJXHZRQATQ-UHFFFAOYSA-N	411.484	-0.169	30	20	HBED	
C#CCNc1nc(NCCN2C(=O)CCC2=O)nc(NCCN2C(=O)CCC2=O)n1	804460334	YBCHBFUHUDBXKT-UHFFFAOYSA-N	414.426	-0.962	30	20	HBED	
CC(=O)NCC(=O)NCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1	921165543	SYPOKIGESWNBTQ-QNGOZBTKSA-N	409.468	-0.310	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCS(=O)(=O)C[C@H]2C(=O)OC)cc1	1262649129	YPODGOGMUFQQIL-AWEZNQCLSA-N	414.461	-0.990	30	20	HBED	
N#CCN1CCC[C@@H](CNC(=O)COCC(=O)NC[C@@H]2CCCN(CC#N)C2)C1	1320060059	QKMLCBNQBWWQKP-ROUUACIJSA-N	404.515	-0.293	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccccn2)c(=O)n1CCS(C)(=O)=O	1338638044	LTZGGVJSLKDVBA-UHFFFAOYSA-N	420.516	-0.623	30	20	HBED	
C=CCNC(=O)CNCCNC(=O)[C@H]1CCCN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)C1	1752926382	PJKACORBZJXHHP-FWCYYJLNSA-N	404.511	-0.344	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)NC(C)=O)C[C@@H]21	1783530678	RBLVCVLTUAMUQM-IXRBVNLISA-N	406.483	-0.651	30	20	HBED	
Cc1cn(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CCC#N)C[C@@H]32)c(=O)nc1O	1792131636	TVWARUPOJKXDQB-KKUMJFAQSA-N	403.439	-0.459	30	20	HBED	
O=C1CC[C@@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/O[C@H]2CCCCO2)C3)N1	1795287618	OZCIBSFEZYOWAR-CYFVPTSQSA-N	408.455	-0.616	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@@H](N)CCC(N)=O)c1	1795532966	LBJFKNXTRDUWCM-ZMMAXQRCSA-N	413.478	-0.337	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)S)C2	1797793880	UIYGQABBGGFVEC-WNBCSMFUSA-N	402.469	-0.611	30	20	HBED	
N#CC1(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2cc4n(n2)CCNC4=O)C3)CCC1	1801979393	DISLEPZIWWASHP-YWVIFJGQSA-N	412.450	-0.476	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)N(C)C(C)=O)C2)C1	1831392983	IWUFCWXSGFXWGA-JXXFODFXSA-N	409.483	-0.652	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)CNC(C)(C)C)CCO2	1835609221	AMTFGOLPXWRASY-IZRJCCQOSA-N	422.526	-0.311	30	20	HBED	
Cc1ccccc1NCC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1835866689	KJUKVDZQBHRLJW-OAQYLSRUSA-N	415.446	-0.049	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)c3nc[nH]n3)CCO2)C1	1836347294	PGJIAZWECDVMPM-GOSISDBHSA-N	405.459	-0.843	30	20	HBED	
Cn1nccc1C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837440964	JKHMKSIPDZGAFV-BOURKTIISA-N	418.498	-0.038	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(O)no1)CCO2	1838109435	QWNKPTDYTDDIBI-IBGZPJMESA-N	423.422	-0.040	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CCCS1(=O)=O)CCO2	1839785269	MADYJYCBICHQIZ-VQIMIIECSA-N	412.508	-0.177	30	20	HBED	
CC(C)n1nccc1C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840042278	KKEQWMYRSLHBSE-LJQANCHMSA-N	404.423	-0.378	30	20	HBED	
COc1ccc(F)cc1C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840045141	SDQJMSOYNBOBBK-HXUWFJFHSA-N	420.393	-0.008	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCN(C(C)=O)CC3)C2)C1	1840842707	XFYHQKCMLFJEDE-NRFANRHFSA-N	420.510	-0.980	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3cc[nH]c(=O)c3=O)CC2)cc1	116704260	GZRUJSAOFFJYAA-UHFFFAOYSA-N	417.447	-0.669	30	20	HBED	
C=CCNS(=O)(=O)c1ccc(C(=O)NCCNS(=O)(=O)NC(C)C)cc1	428423599	QWPNWHBRDUADKK-UHFFFAOYSA-N	404.514	-0.287	30	20	HBED	
Cc1c(C#N)cccc1NC(=O)C(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1	431952336	FPOJMKODBIHPMY-UHFFFAOYSA-N	421.479	-0.474	30	20	HBED	
C=CCN1CCC(NC(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)CC1	518024102	VESDHXMVIRRYGG-UHFFFAOYSA-N	414.576	-0.544	30	20	HBED	
C=C(C)[C@@H](CC(=O)N1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1)OCC	535889555	YCUFNKNATLKILP-HZPDHXFCSA-N	401.529	-0.195	30	20	HBED	
CC(C)NS(=O)(=O)[C@H]1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1	580370374	GHISPRPPDVBNFA-HNNXBMFYSA-N	414.509	-0.235	30	20	HBED	
N#Cc1ccc2c(c1)N(C(=O)C(=O)NCc1ccc(C(=O)NCC(N)=O)cc1)CC2	583099615	RAIKPCFHBYEJII-UHFFFAOYSA-N	405.414	-0.021	30	20	HBED	
N#Cc1ccnc(N2CCN(C(=O)C(=O)NCCCCN3CCOCC3)CC2)c1	585720995	BOMKFMCKTBMPFB-UHFFFAOYSA-N	400.483	-0.170	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CCc2ccc(S(N)(=O)=O)cc2)CC1	733150188	DWQJHNMZNSUWGZ-UHFFFAOYSA-N	406.508	-0.450	30	20	HBED	
C[C@H](CC(N)=O)NC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1	749750749	LVPQVNVYASTTNN-CIFSEPIQSA-N	409.468	-0.182	30	20	HBED	
C#CCNC(=O)CN1CCN(c2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])CC1	763352368	ZEDJLZSXMMRGIF-UHFFFAOYSA-N	409.468	-0.284	30	20	HBED	
CCOCCCN1CCC(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[C@@H](C)C1	771898200	WFGXMCOJWNYVQG-ZDUSSCGKSA-N	415.516	-0.513	30	20	HBED	
COCCO[C@H]1C[C@H](CO)CN(C(=O)C(=O)NCCNc2ncccc2C#N)C1	787774269	GJHYATDMRIFXHN-HOCLYGCPSA-N	405.455	-0.646	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cnn(CC(F)F)c2)c1=O	814250475	QWAOAPWWQUWGHP-UHFFFAOYSA-N	421.429	-0.730	30	20	HBED	
Cc1cc(C#N)cnc1C(=O)OCC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	1343910006	GOMUJIBFNBJZDU-OAHLLOKOSA-N	406.464	-0.250	30	20	HBED	
CS(=O)(=O)NCCn1c([C@H]2CCOC2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1770362910	VRYIVLGLRJULHX-DZGCQCFKSA-N	409.516	-0.492	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CC[C@@]2(C1)CN(C(=O)Cn1nccn1)CCO2	1779068102	QYRUEQJZHOHYNA-HXUWFJFHSA-N	401.467	-0.193	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCO[C@]2(CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1779103886	CXOFPPFQHZZXJL-FDXHFJGXSA-N	417.484	-0.610	30	20	HBED	
C=CCSCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3C(=O)C=CC3=O)C[C@@H]21	1785020732	AMFFQFOYCMPAMN-KKUMJFAQSA-N	407.492	-0.190	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(C)(C)NCCC#N)[C@H]2C1	1786859130	MOZWYJJWUONJAE-QZWWFDLISA-N	419.526	-0.061	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCc3nc(N)n[nH]3)[C@H]2C1	1788504147	JFDPZWIMXWBUHT-QPSCCSFWSA-N	406.487	-0.110	30	20	HBED	
C=CCSCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](O)N3CCOCC3)[C@H]2C1	1788649009	WWBKGGCRQNKHOB-FPXQBCRKSA-N	413.540	-0.464	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)C#N	1792634873	AZVPJIIREGVTLE-XJFOESAGSA-N	410.471	-0.031	30	20	HBED	
COC(=O)c1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)cn1	1796565503	QXAZLYGAZHAOGQ-FVCICTRLSA-N	401.375	-0.841	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C)C2	1800451938	OTHYEMXJJSIUPU-PFFSRIRZSA-N	407.467	-0.421	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1810094826	NAJFUDJAFUAPOC-QANKJYHBSA-N	418.406	-0.760	30	20	HBED	
CC(C)CNC(=O)C(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812878324	HOAZLYLKURGJAS-YJBOKZPZSA-N	400.435	-0.052	30	20	HBED	
Nc1n[nH]c(CCC(=O)N2CC[C@@H](CNC(=O)C#CC(=O)O)[C@H]2c2cccnc2)n1	1812881097	QQNHCIDOYQWVBH-SCLBCKFNSA-N	411.422	-0.492	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc(C)[nH]3)C2)C1	1829762244	AIFLGRKGVIQPTH-FBQMEGEOSA-N	417.466	-0.353	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccnc3)CCO2)C1	1834384697	AXAOXCPRRSZWLD-UZLBHIALSA-N	406.483	-0.087	30	20	HBED	
CCOC(=O)/C=C/C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1834405518	DSCOHVYMBLMPJB-ZZXKWVIFSA-N	405.451	-0.235	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CS(C)(=O)=O)CCO2)C1	1835250823	WRVXJNAXLMKUSW-GOEBONIOSA-N	408.542	-0.558	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)n3cncn3)C2)C1	1837403605	WKKFHIWNTHRCGK-GQIGUUNPSA-N	421.498	-0.131	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@@]2(C1)CN(C(=O)c1n[nH]cc1[N+](=O)[O-])CCO2	1837793041	UITNDULWNURDLT-GOSISDBHSA-N	403.395	-0.199	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)N1CCN(C)CC1)CCO2	1839104671	IOISMIKLRNTGHC-UGKGYDQZSA-N	420.554	-0.118	30	20	HBED	
Cc1cccc(/C=C/C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)n1	1840040668	SEAROYZFNLCCKP-YAQIIAKESA-N	413.430	-0.052	30	20	HBED	
C[C@@H](Oc1cccnc1)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044148	NMGVBVJJKUYSNO-QRWLVFNGSA-N	417.418	-0.607	30	20	HBED	
C=CCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)NS(=O)(=O)CC)C2)C1	1840171710	WFNRTMSAYKONID-PBHICJAKSA-N	403.501	-0.653	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H]3CCNC(=O)C3)CCO2)C1	1840232123	NWYQZHFWNXPJHY-GQIGUUNPSA-N	424.498	-0.230	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)/C=C/c3cnc[nH]3)CCO2)C1	1840341411	NHDKZKRTADROMJ-CGJGEUGISA-N	402.451	-0.082	30	20	HBED	
N#Cc1ccnc(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)CC2)c1	24442757	PPNSRUMSSUZMCD-UHFFFAOYSA-N	412.431	-0.006	30	20	HBED	
N#Cc1ccc(F)c(CS(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c1	444036526	DFJBWXKPQKTDCH-HOTGVXAUSA-N	417.484	-0.385	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)Nc1ccn(CC(F)F)n1	465421547	LESDPTRBVYNHEG-NSHDSACASA-N	404.381	0.486	30	20	HBED	
C[C@H](CC#N)N(C)S(=O)(=O)NC[C@H](NS(=O)(=O)N(C)[C@H](C)CC#N)C1CC1	509358789	WKSQMUZWCSMOJU-NFAWXSAZSA-N	420.561	-0.098	30	20	HBED	
N#CC(C(=O)N1CCSCC1)=c1sc(=Cc2ccsc2)c(=O)n1CC(N)=O	522116463	OUWSTRGPDSFAFT-UHFFFAOYSA-N	420.541	-0.465	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	531795112	IZMPYGGZXDFXSM-WEBKGQRMSA-N	410.434	-0.452	30	20	HBED	
C[C@@H](NC(=O)C(=O)NC1CCN(c2ccc(C#N)cn2)CC1)[C@@H]1CN(C)CCO1	587664411	IFIWXJIDJIFEKK-PBHICJAKSA-N	400.483	-0.126	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(Cc3noc(C(C)(C)C)n3)CC2)C1=O	605534243	OQCTYRCUGUUUSZ-UHFFFAOYSA-N	418.454	-0.012	30	20	HBED	
Cc1nc(=NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n(-c2ccc(C#N)cc2)[nH]1	610109661	ATWWOLNGUMKJCV-UHFFFAOYSA-N	419.405	-0.745	30	20	HBED	
CS(=O)(=O)N1CC[C@@H](CNC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1	753275872	UYEJFFJPEZMBLG-NSHDSACASA-N	400.482	-0.877	30	20	HBED	
CCn1nccc1C=c1sc(=C(C#N)C(=O)N2CCOCC2)n(CCOC)c1=O	753787900	CXFNHMRWGDNENW-UHFFFAOYSA-N	417.491	-0.866	30	20	HBED	
C#CCOCCC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	756304639	CABUBPMGFBBDDM-UHFFFAOYSA-N	419.459	-0.026	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@@H](NC(=O)CN2CCN(S(C)(=O)=O)CC2)[C@H](C#N)C1	757589915	STVDNLOSVMJSNR-ZIAGYGMSSA-N	415.516	-0.561	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)OC(=O)[C@](C)(O)CN1C(=O)NC2(CCCC2)C1=O	789109871	GFNNOYJMCXFSLG-APPDUMDISA-N	410.427	-0.455	30	20	HBED	
COc1ccccc1NC(=O)[C@@H](C#N)C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	916930876	LULMFFNQGXUXMT-NSHDSACASA-N	410.390	-0.210	30	20	HBED	
C=CCN(CC(=O)OCC)C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1	921296315	JJGXUUJJIFQSSE-UHFFFAOYSA-N	409.464	-0.002	30	20	HBED	
C[C@H](C#N)CN(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CC(=O)NCC(F)F	1541105601	KSDOUCCVBUYVNZ-ZJUUUORDSA-N	407.447	-0.135	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CC[C@]2(C1)CN(C(=O)CN1CCCC1=O)CCO2	1779106176	XREZITCPDVJJPL-DSLRRYSGSA-N	422.482	-0.032	30	20	HBED	
Cc1cn(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CCC#N)[C@H]3C2)c(=O)nc1O	1786705401	ZZGHQADAGYZDIS-KKUMJFAQSA-N	403.439	-0.459	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@H](NC)C(=O)O)C[C@@H]21	1788572634	CHLJEZLIAUBYLD-QXKUPLGCSA-N	411.499	-0.398	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1cc(O)nc(O)n1)C2	1792563927	FSXZRUSSRSCCDT-OCTHFLHNSA-N	401.423	-0.002	30	20	HBED	
CN[C@@H](CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccc(C#N)c1)C2)C(=O)O	1795643377	IPZIEMFACFWRLR-DFGXFYAUSA-N	400.435	-0.176	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](CCO)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C#CC(=O)O	1801986442	DLKSPOXDFKPISQ-LXTVHRRPSA-N	423.466	-0.012	30	20	HBED	
O=C(O)C#CC(=O)NC[C@H]1CCN(C(=O)CN2CCOCC2)[C@H]1c1cccnc1	1812876509	OHNJBXFDDRROBJ-UZLBHIALSA-N	400.435	-0.492	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@H]1CCc2nc(NC(=O)CN3CCNC3=N)sc2C1	1814915774	FVGFBDMCUXADJO-NEPJUHHUSA-N	404.496	-0.067	30	20	HBED	
C#CCO[C@H](C)C(=O)Nc1cc([C@H]2CCCCN2C(=O)CN(CCO)CCO)[nH]n1	1815201978	BSCFXFBHFHCMBM-NVXWUHKLSA-N	421.498	-0.273	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@@H]1c1cc(NC(=O)[C@H](O)N2CCOCC2)n[nH]1	1819448889	GGXDFTZYTKMNCT-ACJLOTCBSA-N	405.411	-0.860	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1	1829773386	IHRCFFVEDPXCIL-BUSXLGKVSA-N	419.478	-0.806	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc[nH]n3)C2)C1	1835675547	VWDOVBNOOMZSCU-IBGZPJMESA-N	404.471	-0.238	30	20	HBED	
N#CC1(C(=O)N2CCC(OC3CCN(C(=O)C[C@H]4NC(=O)NC4=O)CC3)CC2)CC1	1837115115	GKCMXIMARSEPSL-OAHLLOKOSA-N	417.466	-0.113	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCCC3=O)C2)C1	1837397394	PZMZFMDRLLQWDZ-HRAATJIYSA-N	423.510	-0.362	30	20	HBED	
Cc1cc(C(=O)NCC(=O)N2CCO[C@@]3(COCCN(C(=O)CC#N)C3)C2)no1	1837546911	FDKCURGOMLCYBH-GOSISDBHSA-N	405.411	-0.917	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCNC3=N)C2)C1	1839224995	VGZZEEPBFJZTEV-KXBFYZLASA-N	424.502	-0.916	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cnc3c(c1)NC(=O)CS3)CCO2	1839579152	VXYHWLWDNYOSCR-LJQANCHMSA-N	416.459	-0.171	30	20	HBED	
COC[C@H](C)n1ccc(NC(=O)C(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)n1	426922707	DXXIIVJGPQRNAY-KBPBESRZSA-N	412.454	0.428	30	20	HBED	
CC(C)NS(=O)(=O)NCCNC(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	429004820	FJZLRXPVARQSGV-MRXNPFEDSA-N	422.511	-0.209	30	20	HBED	
COC(=O)[C@H](c1cccc(C#N)c1)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	434677453	WSMYDFMWYLCGMU-SFHVURJKSA-N	421.523	-0.118	30	20	HBED	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(CCS(N)(=O)=O)CC2)c1	467304505	MPAARBPLOPBMCR-UHFFFAOYSA-N	416.525	-0.803	30	20	HBED	
C[C@H]1CN(C(=O)[C@@H](C)n2cnc(C#N)n2)[C@H](C)CN1C(=O)[C@@H](C)n1cnc(C#N)n1	467472742	PPWRAHJQOVFYFS-XJFOESAGSA-N	410.442	-0.117	30	20	HBED	
CN(C)CCN(Cc1cccc(C#N)c1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	518803922	RXOYQQXRZXXUDP-UHFFFAOYSA-N	423.477	-0.104	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CCN(C(=O)[C@H]3CCCN3C)CC2)n(CCC#N)n1	532565292	RUYDVCOFRYXBRR-OAHLLOKOSA-N	401.471	-0.191	30	20	HBED	
N#Cc1ccc(CCC(=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1	609881460	QYOPLLQZHCDGPC-GOSISDBHSA-N	418.519	-0.062	30	20	HBED	
N#Cc1ccc(N2CCC(NC(=O)NCCS(=O)(=O)N3CCOCC3)CC2)nc1	727477656	MCJUCHKRVHHPHU-UHFFFAOYSA-N	422.511	-0.117	30	20	HBED	
C#Cc1cccc(NC(=O)CN(C)C(=O)CNS(=O)(=O)c2c[nH]c(C(N)=O)c2)c1	742245133	BQSSUDCNORBQIQ-UHFFFAOYSA-N	417.447	-0.530	30	20	HBED	
COCCn1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CCOC)c2=O)cn1	743725053	BNGDBOUTOAWMHN-UHFFFAOYSA-N	417.491	-0.819	30	20	HBED	
N#CC1(CS(=O)(=O)NC(=O)[C@@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)CCCC1	779321920	VLZJWORSUMSMEC-OLZOCXBDSA-N	417.509	-0.448	30	20	HBED	
Cc1nn(C)c(N2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)c1C#N	788078677	WJTNMAOPKMJWQI-UHFFFAOYSA-N	410.500	-0.194	30	20	HBED	
C#CCn1ccc(CN(CC)C(=O)C(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)n1	789792928	BTKODKVPYSUSRN-UHFFFAOYSA-N	423.433	-0.551	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)[C@H]1CCCO1	809305564	FVEZWBWLZRHMOO-IAGOWNOFSA-N	423.466	-0.044	30	20	HBED	
C#CCNC(=O)[C@H](C)OC(=O)[C@@H](C)NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1	858004250	RJQBVAGRXJHUIC-OLZOCXBDSA-N	409.464	-0.264	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N1CCN(C(=O)[C@@H]2CCCO2)CC1	858085978	RPGCZGNGXRVUEF-AWEZNQCLSA-N	406.464	-0.425	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(C(=O)[C@H]2CCCN(S(N)(=O)=O)C2)[C@@H](C#N)C1	1137215176	OIWKLIHNLCLIFY-STQMWFEESA-N	401.489	-0.127	30	20	HBED	
CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCC(=O)NCC#N)n2C	1258172300	HOMFZPLYYMSXME-UHFFFAOYSA-N	406.468	-0.488	30	20	HBED	
N#C[C@@H]1CN(c2nnc(C(=O)N3CCCC3)n2CCC(=O)N2CCOCC2)CCO1	1303002577	YRWGWELDXOGYPQ-OAHLLOKOSA-N	417.470	-0.508	30	20	HBED	
CN(C)S(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(C#N)cc3)C2)CC1	1351270140	LUQRHSKZWMGRBZ-OAHLLOKOSA-N	405.480	-0.138	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1778787002	WDBTUWKOTXAOLZ-RDTXWAMCSA-N	405.411	-0.606	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](COC)NC(C)=O)C2)C1	1779317318	NBYHSUIWLKGXEP-TWOQFEAHSA-N	411.499	-0.460	30	20	HBED	
N#Cc1ccc(C(=O)N2CC[C@@]3(C2)CN(C(=O)[C@@H](O)N2CCOCC2)CCO3)cc1	1780697699	UIGMVOSLPBLTIU-TZIWHRDSSA-N	414.462	-0.348	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(CCN(C(=O)[C@@]3(O)CCN(C(=O)OC(C)(C)C)C3)C2)C1	1784011115	NAGKXFDLRRYHEE-VQTJNVASSA-N	407.467	-0.179	30	20	HBED	
CC(C)[C@@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](N)CCC(N)=O)C[C@@H]21	1784532722	DPUDDSOGXYXTES-SMSYFYOWSA-N	400.545	-0.487	30	20	HBED	
Cn1nncc1C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(C)(C)NCCC#N)[C@H]2C1	1786857944	GMCGLLXBICIJTF-DZKIICNBSA-N	403.487	-0.310	30	20	HBED	
CC(C)(C)OC(=O)NCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21	1792125651	NCLMGKLXZZWGLT-KKUMJFAQSA-N	423.466	-0.031	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cn(C)nc1C	1793539734	YXKIUTSZYNAXDW-XOGJXXCJSA-N	401.467	-0.210	30	20	HBED	
CN1CCN(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#Cc2ccccc2)CC1	1795275944	KYRFUWDESGTDFH-JHDGKUDLSA-N	410.518	-0.125	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2)n1cnnn1	1801437653	TXNXNZDRUXKUAX-HXLZKSIXSA-N	421.458	-0.647	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCCC2(CCN(C(=O)C[C@@H]3NC(=O)NC3=O)CC2)C1	1806001513	FQUIUTLZNJPZAP-CABCVRRESA-N	404.467	-0.146	30	20	HBED	
N#CCC(=O)NC[C@@H]1CCN(C(=O)c2cc(=O)n3[nH]nnc3n2)[C@@H]1c1cccnc1	1806279756	ALPILXBSKZFEMR-BLLLJJGKSA-N	407.394	-0.559	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCCCN3C)C2)C1	1831387243	FSDVVFZKUSTDNE-OPYAIIAOSA-N	407.511	-0.035	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cnnc(Cl)c1)CCO2	1833210550	ULFFYPOCWLMPOI-QGZVFWFLSA-N	408.798	-0.712	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)CN4CCSCC4)C3)C2)CC1	1835339032	BNCPKGMZLRQVKT-IBGZPJMESA-N	408.524	-0.205	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3cncn3)CCO2)C1	1836138058	XFTSQONHCGAFPO-YJBOKZPZSA-N	408.459	-0.465	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](O)N1CCOCC1)CCO2	1837520822	FBGBYNALCRKJJU-ILZDJORESA-N	411.499	-0.694	30	20	HBED	
CN(C)c1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cc1	1838964072	OPDQUPXVTSZVIL-OAQYLSRUSA-N	415.446	-0.089	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc[nH]n3)C2)C1	1839173120	AUNUSLAZWQFJFK-IBGZPJMESA-N	406.439	-0.011	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccnc3C)CCO2)C1	1839711971	MGFUHLDOUFZLMQ-UZLBHIALSA-N	404.467	-0.314	30	20	HBED	
CC(=O)NCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)ccc3F)C2)C1	1839859833	ISLZYLHBSXLZSP-HXUWFJFHSA-N	418.425	-0.097	30	20	HBED	
CC[C@H](NC(=O)C(=O)Nc1cnn(-c2ncccc2C#N)c1)C(=O)N1CCOCC1	460730050	UZPBSTMDZJNVOS-HNNXBMFYSA-N	411.422	-0.169	30	20	HBED	
Cn1cc(I)c(=O)n(CC(=O)N[C@](C)(C#N)C2CC2)c1=O	478062199	MMEJKXOEVNADHD-CYBMUJFWSA-N	402.192	-0.040	30	20	HBED	
Cn1c(=C(C#N)C(=O)N2CCS(=O)(=O)CC2)sc(=Cc2ccc(F)cc2)c1=O	488057850	PCKIFQROTTYCGN-UHFFFAOYSA-N	421.475	-0.654	30	20	HBED	
N#Cc1cccc(CNC(=O)C(=O)N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)c1	556039419	TWDRHSITCNTCSG-QGZVFWFLSA-N	420.491	-0.173	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCC(=O)N2CCCCCC2)CC1	581244062	JUYKAHPKAUGXSS-UHFFFAOYSA-N	407.515	-0.658	30	20	HBED	
Cn1cc(S(=O)(=O)N2CCN([C@H](C#N)c3ccccc3)CC2)c(=O)n(C)c1=O	610509681	GPTAVINUIFFRAY-OAHLLOKOSA-N	403.464	-0.345	30	20	HBED	
C[C@@H]1Oc2ccccc2N(CC(=O)[C@@H](C#N)C(=O)N2CCS(=O)(=O)CC2)C1=O	732907850	DONDKHAYCGAGRD-QWHCGFSZSA-N	405.432	-0.234	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@]2(O)CCOC2)cc1	755089920	PFTABYWNEQBWPH-ISPGYRLHSA-N	424.479	-0.295	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)Nc2cccc(N3CCCC3=O)c2)CC1	761038733	YLIDJSYAXSLMPV-UHFFFAOYSA-N	419.507	-0.163	30	20	HBED	
C[C@@H](C#N)OCCN1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1	801929975	ZKIBLLUTLNGLPJ-ZDUSSCGKSA-N	402.498	-0.431	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2c(C)nn(C)c2C)c(=O)n1C1CC1	839376385	LTLVAGHOMYNORD-UHFFFAOYSA-N	401.492	-0.139	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)NCCS(N)(=O)=O)c1	918213207	JCGBPOAPBUDDMS-AQTBWJFISA-N	403.486	-0.091	30	20	HBED	
CCN(C[C@@H](C)C#N)C(=O)COC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	918813319	ANYRGEOBDSQXBX-QWHCGFSZSA-N	412.468	-0.297	30	20	HBED	
C=CCn1c(C)nnc1S(=O)(=O)[C@H](C)C(=O)N(CC)[C@@H]1CCS(=O)(=O)C1	1116947059	WTUQSTRQPIWDIG-DGCLKSJQSA-N	404.514	-0.030	30	20	HBED	
CN(C)S(=O)(=O)c1cccc(C(=O)[C@H](C#N)C(=O)N2CCS(=O)(=O)CC2)c1	1356016075	AYTIVSQPPALZQT-AWEZNQCLSA-N	413.477	-0.484	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN(C)CC(=O)N3CCN(C)CC3)CC2)o1	1654388168	YBMLDQFAXKWHMV-UHFFFAOYSA-N	403.487	-0.791	30	20	HBED	
Cc1nnc(N2CCN(c3cc(C#N)ccn3)CC2)n1C[C@]1(O)CCS(=O)(=O)C1	1726403615	PVUZBWZZEKHDSQ-GOSISDBHSA-N	417.495	-0.271	30	20	HBED	
CNC(=S)NCCC(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779018558	ADUQGJXPMAFQDQ-PPRFWAEMSA-N	424.571	-0.228	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779019327	ONOBWWFENLJHBO-RRQLGGHWSA-N	422.530	-0.004	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)CNC(=S)NCC)C2)C1	1782644370	KVRDCRIKHUWGQL-IFXJQAMLSA-N	412.556	-0.127	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)Cn3ccncc3=O)C2)C1	1782663919	CSAZZJOXPMDPRE-DNVCBOLYSA-N	405.455	-0.126	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cc3cncnc3)[C@H]2C1	1785385623	KWUOZLBHFSFJFH-MHBWLJGSSA-N	413.478	-0.143	30	20	HBED	
CC(=O)N[C@@H](C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1)C(C)(C)C	1791072728	ZGIDSDLTZUFDRE-XSWJXKHESA-N	407.467	-0.395	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)N1CCN(C)CC1)C2	1793345180	KGGLBXXJHBPJFR-MTHXSQLBSA-N	406.527	-0.750	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1COc2ccccc2O1	1793846375	LKEVPIYAZXANNB-AODNKKSCSA-N	400.387	-0.496	30	20	HBED	
COc1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)Cn2ccnn2)c(C#N)c1	1795892985	DHFQAWZEZSHGDZ-UPHUGPLXSA-N	424.461	-0.009	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1cc([N+](=O)[O-])cn1)C2	1797706646	LXORBCRNOLIZLA-IARIHHJXSA-N	421.454	-0.046	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(O)cc([N+](=O)[O-])c1	1799732567	UBBGQLCIXZUYCN-DPIQGUFMSA-N	403.347	-0.408	30	20	HBED	
CN(CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O)C(=O)OC(C)(C)C	1800776180	YMJUDJROMAWLIV-FVCICTRLSA-N	409.439	-0.469	30	20	HBED	
CNC(=S)NCCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)C#CC(=O)O)CC2	1819810980	LDFIGWOYADITHH-VIFPVBQESA-N	409.493	-0.373	30	20	HBED	
O=C(O)C#CC(=O)N1CCC([C@H]2CCCCN2C(=O)C[C@H]2NC(=O)NC2=O)CC1	1825077664	PRFJCYVHEBFFBZ-ZIAGYGMSSA-N	404.423	-0.708	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCO[C@]3(COCCN(C(=O)CNC(N)=O)C3)C2)cc1	1829908745	KEPWVKMRZKSWKI-HXUWFJFHSA-N	415.450	-0.775	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@@]3(CN(C(=O)CCN4C(=O)C=CC4=O)CCO3)C2)C1	1832015254	OMGZINJFKCSTCY-OAQYLSRUSA-N	417.462	-0.276	30	20	HBED	
N#CCCC(=O)N1CCC(N2CCC(NC(=O)CN3CC(=O)NC3=O)CC2)CC1	1833710712	UDIUEVZJIWEELR-UHFFFAOYSA-N	404.471	-0.586	30	20	HBED	
C#CC(=O)N1CCC(N2CCC(NC(=O)[C@H](C)[C@@H]3SC(=N)NC3=O)CC2)CC1	1835114613	PJZIWUYBPHKSHM-WBMJQRKESA-N	405.524	-0.006	30	20	HBED	
C[C@@H](S)C(=O)N1CCC(OC2CCN(C(=O)CN3CC(=O)NC3=O)CC2)CC1	1837077796	VKHZQRHGUHIZIW-GFCCVEGCSA-N	412.512	-0.145	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CCO[C@]2(COCCN(C(=O)COCCO)C2)C1	1837492547	LVGKMSCPBDEYIK-OAQYLSRUSA-N	424.494	-0.850	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C(=O)OC)CC1)CCO2	1839895431	BNUPPUCFCFGMQW-DNVCBOLYSA-N	410.467	-0.013	30	20	HBED	
COC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(=O)Nc1nn(C(C)(C)C)cc1C#N	441197409	NSSLMEAAOUGVPN-ZDUSSCGKSA-N	420.470	0.268	30	20	HBED	
COc1cccc(C=c2sc(=C(C#N)C(=O)N3CCSCC3)n(C)c2=O)n1	479388335	SPQPTUOFZQZMRB-UHFFFAOYSA-N	402.501	-0.071	30	20	HBED	
CO[C@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C[C@H]1OC	487942633	FJKHFNCQFDEXOS-CALCHBBNSA-N	422.507	-0.263	30	20	HBED	
N#CC1(C(=O)NCCS(=O)(=O)N2CCN(C(=O)C3(C#N)CCC3)CC2)CCC1	514443396	IFSGVEJABYNFAK-UHFFFAOYSA-N	407.496	-0.036	30	20	HBED	
N#CCNC(=O)CNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	553310468	VAGWSBQCWJGCJZ-UHFFFAOYSA-N	421.479	-0.944	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)Nc1ccc(-n2nccn2)nc1	757293851	PVBJAZNGKDMLDN-ZDUSSCGKSA-N	418.421	0.000	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)N(C)CC(=O)Nc2ccc(C)cc2)CC1	761038802	ZCBPJFCEHCTMAI-UHFFFAOYSA-N	421.523	-0.523	30	20	HBED	
C=CCN1CC[C@@H](OC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)C1=O	798589651	KHQARSQIYZRTDN-OAHLLOKOSA-N	407.448	-0.249	30	20	HBED	
C#CCC[C@@H](O)CNC(=O)C(=O)N1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21	799286634	ILJJXGXBTAAXFF-CRAIPNDOSA-N	415.446	-0.470	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)COc3ccc(O)nn3)C2)C1	1782672483	PVARIABBAVBDRR-LIRRHRJNSA-N	406.439	-0.018	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@@]3(CCN(C(=O)CN(CCO)CCO)C3)C2)cc1	1783260750	WZDAXQJSBXESTA-OAQYLSRUSA-N	416.478	-0.712	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCO[C@@]3(CCN(C(=O)CN4C(=O)C=CC4=O)C3)C2)cc1	1784110392	OYULCALMTHHJJZ-JOCHJYFZSA-N	422.441	-0.144	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](COC)NC(C)=O)C[C@@H]21	1784484640	FCBJTSSRDFFPNA-XNJHUCFUSA-N	409.483	-0.845	30	20	HBED	
NC(=O)CC[C@H](N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21	1786800922	FXJIJPLBSJAHJW-NSYAKHCPSA-N	422.530	-0.969	30	20	HBED	
C#CCCCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3C(=O)CNC3=O)C[C@@H]21	1791437977	HGJQJQKDNYGDGD-JYJNAYRXSA-N	404.467	-0.289	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C)n(C)n1)C2	1792485826	RXDLCKQGALQWHO-XOGJXXCJSA-N	401.467	-0.210	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1nc(C)no1)C2	1792488794	UZWVWNVSZZFRJO-PXAQZEHQSA-N	403.439	-0.631	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CNCP(=O)(O)O)C2	1792566196	DDGBVMZRRMPTQU-GJLBMKCESA-N	414.399	-0.792	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnc(-c2ccccn2)nc1	1794259992	YQSGBQCPOVRXBV-CCWDJLKJSA-N	421.413	-0.170	30	20	HBED	
CC(=O)N(C)[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1796454829	ACPPHBGAZOMPOM-UCNWVYJCSA-N	424.498	-0.028	30	20	HBED	
N#Cc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@H](O)N2CCOCC2)cc1	1797803957	WSHTWVABOXQMIB-NYUBLWNDSA-N	414.462	-0.588	30	20	HBED	
CNC(=S)NCCC(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812880388	JUVRCCREWGCZQN-KSSFIOAISA-N	417.491	-0.341	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)c1cc(C(=O)O)ncn1)CC2	1825664438	WILWEABCEXBBHC-MRVPVSSYSA-N	415.387	-0.055	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3nnc(C)o3)C2)C1	1831424910	NUKBHVYAGFMFRD-AUUYWEPGSA-N	408.455	-0.032	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CNC(=O)O3)CCO2)C1	1831564137	YWCAXTUSVKGIAU-GDZNZVCISA-N	401.485	-0.494	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cccnc1C(N)=O)CCO2	1833315180	MVFKQVNHXZEQML-HXUWFJFHSA-N	400.435	-0.336	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@@]2(CN(C(=O)CCc3nc(N)n[nH]3)CCO2)C1	1837268569	FVHRGLZEGQXIAG-GOSISDBHSA-N	424.527	-0.305	30	20	HBED	
N#CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(=O)nc3cccnn13)CCO2	1838500028	QZLHSNRENLUCDW-LJQANCHMSA-N	412.406	-0.927	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc4c(c3)OCO4)C2)C1	1840042555	ATKKTGDGBULZKV-FQEVSTJZSA-N	416.386	-0.427	30	20	HBED	
C[C@H](Cn1ccnc1)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044192	PQJPLSHMATXVGD-BEFAXECRSA-N	404.423	-0.936	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CCS(C)(=O)=O)C2)C1	1840170741	XAFVMYMUYSVTCE-GOSISDBHSA-N	400.497	-0.319	30	20	HBED	
CCN(C1CN(S(=O)(=O)N(C)C[C@H](C)C#N)C1)S(=O)(=O)N(C)C[C@H](C)C#N	410412525	CPEYYISECOBMTJ-ZIAGYGMSSA-N	420.561	-0.335	30	20	HBED	
CC[C@@H](CC#N)NC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	439557284	LEEXSJSWCSZNGJ-LBPRGKRZSA-N	407.452	-0.446	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC[C@]2(C1)NC(=O)NC2=O	447748098	VYWJNNWDQFGIDW-APPDUMDISA-N	405.436	-0.574	30	20	HBED	
Cc1ccc(C(=O)NC[C@H]2CCCN2S(C)(=O)=O)cc1S(=O)(=O)NCC#N	512570302	RDVWPTJLBLZSDI-CQSZACIVSA-N	414.509	-0.049	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NCCCn2nc3n(c2=O)CCCC3)C1=O	551835327	QSBQWZUUYBETQV-AWEZNQCLSA-N	404.471	-0.867	30	20	HBED	
C=CCOc1cccc(NC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)c1	605242687	UJMOBWUUGDLNLP-UHFFFAOYSA-N	410.496	-0.117	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2ccc(Cl)cc2)c(=O)n1CC(N)=O	608911944	WQMWRUQYKRTXAJ-UHFFFAOYSA-N	402.863	-0.170	30	20	HBED	
Cn1cc(S(=O)(=O)NC2CCN(c3ccc(C#N)cn3)CC2)c(=O)n(C)c1=O	608981661	NPYLVFNZBMFGOT-UHFFFAOYSA-N	404.452	-0.702	30	20	HBED	
N#CCNC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)N(C[C@@H]1CCCO1)C2=O	731242821	PCUZDTMAQIJXMR-LBPRGKRZSA-N	407.404	-0.193	30	20	HBED	
C[C@H](CC(=O)NS(=O)(=O)N1CCOCC1)/N=C1/NS(=O)(=O)c2ccccc21	750728762	FIDCKFHTSFLLMO-LLVKDONJSA-N	416.481	-0.803	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN(CCN2CCCC2)CC1)c1cc[nH]n1	770820580	SXXSCRUFHHFFBH-UHFFFAOYSA-N	406.487	-0.067	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)N1CCN(C(=O)CN2CCCC2)CC1	787778848	SCZRSDBQKLMBKH-UHFFFAOYSA-N	413.482	-0.752	30	20	HBED	
CNS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1315066481	HPFRPTMUZGFJRA-HIFRSBDPSA-N	409.516	-0.492	30	20	HBED	
Cn1cc(-c2nnc(N3CC[C@](F)(C#N)C3)n2C[C@@]2(O)CCS(=O)(=O)C2)cn1	1517368067	LQDXBSOVXVLKLS-HOTGVXAUSA-N	409.447	-0.330	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)C3(N4CCN(C)CC4)CC3)C2)C1	1781106633	YCRLDXXXBDOBMM-GHTZIAJQSA-N	418.538	-0.365	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC[C@]4(CN(C(=O)Cn5cnnn5)CCO4)C3)c2c1	1782196153	WSVHAQJEKWKDNM-IBGZPJMESA-N	421.421	-0.435	30	20	HBED	
C=C(C(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H](O)N1CCOCC1)CCO2)C(F)(F)F	1783207814	WJGWAQGZYYSJLM-GDBMZVCRSA-N	407.389	-0.415	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CCC(=O)NC3)C[C@@H]21	1783528304	LQBQEEQLXYPKSS-VJEKPPECSA-N	418.494	-0.649	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CC[C@H](N)C(N)=O)[C@H]2C1	1786890937	OJKZNWBAKHXZPT-QXKUPLGCSA-N	411.503	-0.640	30	20	HBED	
CN[C@H](CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)ON=C(C)C)[C@H]2C1)C(=O)O	1789955481	LSMANMNKJNZHRS-CWVYHPPDSA-N	412.487	-0.170	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CCc4nc(N)n[nH]4)C[C@@H]32)CCC1	1792140816	DYZZDXVGYYAWOJ-IHRRRGAJSA-N	401.471	-0.007	30	20	HBED	
C=CCSCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1C(=O)C=CC1=O	1793610371	KHEMEUCNOHWQSC-HBCWATKFSA-N	407.492	-0.190	30	20	HBED	
C=CC[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCS(=O)(=O)CC1	1793838482	BKAKUWBTNFYBBL-CUSZFKRNSA-N	413.540	-0.481	30	20	HBED	
O=C(N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/N1CCCCC1)[C@H](O)N1CCOCC1	1798431084	GJVWAERQWGSGGK-JRFHEGJESA-N	407.515	-0.253	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](CCO)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C#CC(=O)O	1801986443	DLKSPOXDFKPISQ-XGUBFFRZSA-N	423.466	-0.012	30	20	HBED	
O=C(O)C#CC(=O)N[C@H]1CCc2nc(NC(=O)c3cnc(O)nc3O)sc2C1	1817090083	SVZYVOZVZLMLSS-ZETCQYMHSA-N	403.376	-0.342	30	20	HBED	
O=C(O)C#CC(=O)N1CCC([C@@H]2CCCCN2C(=O)CN2C(=O)CNC2=O)CC1	1824904324	NBKQXRQPUIVABQ-AWEZNQCLSA-N	404.423	-0.754	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3nc(C)no3)C2)C1	1831392162	BXGBKGKMPWMVGQ-AUUYWEPGSA-N	406.439	-0.585	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCOC3=O)C2)C1	1832446591	CLZXZNUEBIYWGL-GOSISDBHSA-N	413.496	-0.186	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)c3cc(O)ncn3)CC2)CC1	1833555769	JXILVZULTXHVMC-UHFFFAOYSA-N	401.423	-0.545	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)c4cnc(O)nc4O)C3)C2)CC1	1835342029	IJVGAYWEYLCQDA-SFHVURJKSA-N	403.395	-0.738	30	20	HBED	
CC[C@@H](NC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835674789	NUNUWMCTQOKBGO-OXQOHEQNSA-N	409.531	-0.277	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837565291	RBNMFSMJIPADIA-QUDBSRNBSA-N	420.466	-0.321	30	20	HBED	
Cc1cncc(CCC(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840041054	MXLHCZRPNSEEKJ-OAQYLSRUSA-N	415.446	-0.133	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)C#CC2CC2)n(C)c1=O	1847744356	ZWQDVWZUWNKNAM-GJZGRUSLSA-N	424.461	-0.951	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CCC[C@@H](S(N)(=O)=O)C1	437307197	PXDAWLQAEBUJPJ-CYBMUJFWSA-N	417.451	-0.335	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)C(=O)N[C@H](C)CC#N	438879442	VNILSFPFHSUENO-CYBMUJFWSA-N	423.495	-0.012	30	20	HBED	
C[C@H](C(=O)NC1(C#N)CCC1)N1CCN([C@H](C)C(=O)NC2(C#N)CCC2)CC(O)C1	469723340	QQRDRBBSTLMQFP-HZPDHXFCSA-N	416.526	-0.133	30	20	HBED	
COC(=O)c1cn(CCNC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)nn1	551332221	GWOVFXGSOHQWHO-UHFFFAOYSA-N	406.424	-0.627	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)NC[C@@H]2CCC[C@]23NC(=O)NC3=O)c1	569057376	RIQNHLLFRRTWAE-SJCJKPOMSA-N	405.436	-0.669	30	20	HBED	
CC(=O)N1CCN(C(=O)CCNC(=O)N2CCN(c3cnccc3C#N)CC2)CC1	578712091	PNZPBMFRVNSWBC-UHFFFAOYSA-N	413.482	-0.134	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)NCCn2cncn2)cc1	737291285	ZBVAXVNRDPBNGF-PXLXIMEGSA-N	419.467	-0.154	30	20	HBED	
COC(=O)C1CCN(C(=O)COC(=O)CNS(=O)(=O)c2ccccc2C#N)CC1	769179090	DQNXLXXVRYQDQF-UHFFFAOYSA-N	423.447	-0.209	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cn1	801289097	ZUWNXLUWGYYZMU-UHFFFAOYSA-N	414.447	-0.112	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CC[C@H]3SCCS[C@@H]23)CC1	809530404	UNQFLCPELQQSAN-FMKPAKJESA-N	412.581	-0.071	30	20	HBED	
C#CCNC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1ccc(N2CCCC2=O)cc1	857763414	JQUYBIZARZUUSX-ZDUSSCGKSA-N	407.448	-0.227	30	20	HBED	
COc1nc(N)nc(N2CCCC2)c1C=NNC(=S)NCCN1CCOCC1	863955984	GGXMMRFZQKCCFO-UHFFFAOYSA-N	408.532	-0.202	30	20	HBED	
C=CCN(CC(=O)OCC)C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	921296418	MDLZDXXEISDZKM-UHFFFAOYSA-N	409.464	-0.002	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N(CCN(C)C)CC(=O)N(C)C	1146782789	RAWGEGXRDDVUOR-AWEZNQCLSA-N	409.512	-0.297	30	20	HBED	
CC(=O)N1CCN(C(=O)CCNC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)CC1	1318347627	LWMKBFNHGBJLLA-UHFFFAOYSA-N	420.491	-0.330	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCN(C(=O)N3CCOCC3)CC2)CC1	1337198649	QAASJJBMWAHYKK-GOSISDBHSA-N	406.531	-0.251	30	20	HBED	
Cc1sc(NC(=O)CN2CCN([C@H]3CS(=O)(=O)C[C@@H]3O)CC2)c(C#N)c1C	1341424107	JIMNEWLNXRAGDS-GJZGRUSLSA-N	412.537	-0.049	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)CC3(CC#N)CC3)CC2)C[C@@H](C)O1	1661307517	JQKRYJAYWDDNQW-GASCZTMLSA-N	420.557	-0.018	30	20	HBED	
N#C[C@@]1(F)CCN(c2nnc(C(=O)N3CCCC3)n2CC(=O)N2CCOCC2)C1	1750377799	IMODOELFJQZZHJ-SFHVURJKSA-N	405.434	-0.185	30	20	HBED	
N#C[C@@H]1CN(c2nnc(CN3CCCC3=O)n2C[C@H]2CCS(=O)(=O)C2)CCO1	1771539268	SFOIERJNNNGAOG-ZIAGYGMSSA-N	408.484	-0.436	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)CS(C)(=O)=O)C[C@@H]21	1784477950	QTQMIYHPPSFYBA-XAJHFOFHSA-N	414.524	-0.315	30	20	HBED	
C[C@@H](CC(N)=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21	1784596540	ILDJGDKIYREDSW-VZTHYTPZSA-N	407.515	-0.051	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(CCN(C(=O)CN4C(=O)CSC4=S)C3)C2)CC1	1785538450	PVNZOUVISWHFLA-KRWDZBQOSA-N	408.505	-0.020	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N)n1cncn1	1795602215	BDIPNDXJQDQTSU-LVQVYYBASA-N	403.487	-0.289	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCn1cncn1)C2	1797818213	LOSDNGWZJRNGIT-DQNDJPQJSA-N	420.470	-0.213	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CC[C@@H]2CCC(=O)N2C1	1799154453	YBQHUTMRNJIUSW-IDJSLIICSA-N	403.435	-0.935	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@@H](N)CCC(N)=O)C3)c1	1799799352	WBYNZNBPAAGZBJ-ZMMAXQRCSA-N	413.478	-0.337	30	20	HBED	
C=C(C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1ccncc1=O)C2)C(F)(F)F	1800551274	RDXJRSFUHAKVCQ-JJLQDPRZSA-N	400.357	-0.049	30	20	HBED	
C=CCSCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1cc(C)c(O)nc1=O	1801969885	RLIOPYWZUULACT-XOIINTDNSA-N	422.507	-0.234	30	20	HBED	
O=C(C#CC1CC1)N[C@H]1CCc2nc(NC(=O)CN(CCO)CCO)sc2C1	1825322977	QYOBBIAEZQOQSP-AWEZNQCLSA-N	406.508	-0.245	30	20	HBED	
COC(=O)[C@@H]1CC[C@H](C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)C1	1830717835	LYRRTKWMDAIXEC-MDOVXXIYSA-N	422.434	-0.880	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@@H]1C1CCN(C(=O)CN2C(=O)C=CC2=O)CC1	1831673180	CFZITFWMEXFTEV-OAHLLOKOSA-N	401.419	-0.381	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CCN3C(=O)C=CC3=O)CCO2)C1	1832025285	VLXSEQNOQIGQIK-FZKQIMNGSA-N	411.480	-0.924	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H](N)Cc4cscn4)C3)C2)CC1	1835341902	DJCXSUYDUJHYMH-HNAYVOBHSA-N	419.507	-0.227	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)N1CCOC[C@]2(CN(C(=O)CCC#N)CCO2)C1	1835355114	UOCDLRLBKTZHQU-PBHICJAKSA-N	401.485	-0.573	30	20	HBED	
N#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](N)Cc3cscn3)C2)C1	1835357378	VZKMNWQEZPJBBL-MAUKXSAKSA-N	407.496	-0.227	30	20	HBED	
CC[C@H](NC)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1835911832	KMJSTAKQCNFEKJ-NXOUIPOBSA-N	409.531	-0.088	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC(OC2CCN(C(=O)CN3CCNC3=N)CC2)CC1	1836857320	KTSSFJOROZTSIL-MRXNPFEDSA-N	419.526	-0.137	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCCC3=O)C2)C1	1839224803	ZBFLUYRGVKQVIZ-OXJNMPFZSA-N	424.498	-0.134	30	20	HBED	
C[C@H]1CCc2c(C(=O)N3CCOC[C@]4(CN(C(=O)C#CC(=O)O)CCO4)C3)n[nH]c21	1840042633	FZFFRWLIHXDIAS-RBZFPXEDSA-N	416.434	-0.383	30	20	HBED	
Cc1ncc(CC(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)s1	1840400694	DVVMMHVACDRZGX-SFHVURJKSA-N	407.448	-0.462	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)n1cnnn1)CCO2	1840474493	UNIPNXGNNLDQGM-APWZRJJASA-N	422.486	-0.327	30	20	HBED	
Cn1c(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C#N)c(=O)n(C)c1=O	54358309	NNONIUGRTBMSDG-UHFFFAOYSA-N	407.427	-0.394	30	20	HBED	
Cn1c(NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)c(=O)n(C)c1=O	140065093	YDPVLPNGNFFQLM-UHFFFAOYSA-N	408.396	-0.746	30	20	HBED	
C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(S(=O)(=O)N3CCO[C@@H](C#N)C3)CC2)C1	409538325	PIVZMWPLOMRXDR-ZACQAIPSSA-N	413.544	-0.422	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)CCC(=O)Nc2ccc3c(n2)n(C)c(=O)n3C)C1=O	410120113	OXQPEJISBUTQIB-AWEZNQCLSA-N	414.466	0.236	30	20	HBED	
CCN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)[C@@H]1CCNC1=O	440957732	MJYMCKZRSGEWLF-MRXNPFEDSA-N	419.507	-0.398	30	20	HBED	
COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2CC[C@H]1N2C(=O)C(=O)Nc1cc(C)n(CCC#N)n1	442311745	CAGVPTNCQZVJFR-UXOAXIEHSA-N	417.422	-0.005	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@H]1CCC[C@@]12NC(=O)NC2=O	482502489	CQODSFSPTKNOQV-WHWRDJHUSA-N	419.463	-0.280	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(Cl)c(C(N)=O)c2)CC1	491041211	WUCCHVUMUNFTQP-UHFFFAOYSA-N	407.858	-0.176	30	20	HBED	
C[C@H](C(=O)N1CCOCC1)N1CCN(C(=O)C(=O)Nc2ccc(C#N)cn2)CC1	550490832	JQWCBGSLQUBFAH-CQSZACIVSA-N	400.439	-0.717	30	20	HBED	
CC(C)NS(=O)(=O)[C@H]1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1	580606233	NUFCKWYCVZOBCS-HNNXBMFYSA-N	414.509	-0.235	30	20	HBED	
COC[C@H]1CN(C(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CCO1	588870404	IQDLIMORZQRFDF-IAGOWNOFSA-N	400.435	-0.351	30	20	HBED	
Cc1ccc(C#N)cc1S(=O)(=O)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	734292497	REJNDSPLLKHZRF-UHFFFAOYSA-N	416.419	-0.881	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@@H](NC(=O)C2CCN(S(N)(=O)=O)CC2)C1	756892727	RNZPAJPOSNRALY-STQMWFEESA-N	401.489	-0.223	30	20	HBED	
C#CCN1CCN(C(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c2ccc(C)c(C)c2)CC1	760332374	MPXVFVDDLPVITA-GOSISDBHSA-N	420.535	-0.007	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(CC[S@](C)=O)CC1	765639076	BYKHFCLXKFSNET-PTFIGZPYSA-N	412.537	-0.252	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC[C@@H](CS(C)(=O)=O)C1)c1cc[nH]n1	817113002	DIFHIMVKDJALGI-GFCCVEGCSA-N	400.457	-0.023	30	20	HBED	
C[C@H]1COCCN1CCn1c(C(=O)N2CCCC2)nnc1N1CCO[C@H](C#N)C1	1545121114	IRTQDACKDNSZHV-JKSUJKDBSA-N	403.487	-0.036	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@]2(CN(C(=O)CN3CCN(C)CC3)CCO2)C1	1781394917	KMXWDZLSPKBAMD-PXNSSMCTSA-N	409.531	-0.135	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@H](C)S)C1	1782181924	BPCHPSBLWBXLML-HSTIPLNKSA-N	403.501	-0.117	30	20	HBED	
C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC)CCO2	1783055759	XGQUKNNIWZRORB-MGPUTAFESA-N	423.466	-0.094	30	20	HBED	
C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](NC(=O)c3ccccc3)[C@@H](C)O)[C@H]2C1	1783844004	DYQFFIKIWQMKQT-VTRWRZSMSA-N	413.474	-0.221	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(CCN(C(=O)CCS(C)(=O)=O)C2)C1	1784742110	QTSIDPQNYVANPW-SFHVURJKSA-N	414.528	-0.467	30	20	HBED	
O=C(C/N=C/c1ccco1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CNC(=O)C3)C[C@@H]21	1788681095	MPKXGMPZCZRSIG-XZEUKZFCSA-N	402.451	-0.186	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnc(OC)cn1)C2	1792485945	XZVCVCZYAFYWME-PXAQZEHQSA-N	415.450	-0.453	30	20	HBED	
Cc1cc(C(=O)NCC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC2CC2)no1	1793260594	SSTWDMRLLPOTOO-CCWDJLKJSA-N	400.435	-0.284	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)S	1800984809	GBCHETVGVAGWQK-WNBCSMFUSA-N	402.469	-0.611	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnncc3C(=O)O)C2)C1	1830057736	LFCPSZYGEBSGTO-IBGZPJMESA-N	417.422	-0.205	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=C\C(=O)NC3CC3)C2)C1	1831395987	FFYSNVDDIUFTEG-KTORJYKWSA-N	419.478	-0.684	30	20	HBED	
C=CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc3n(n1)CCNC3=O)CCO2	1834564940	LNPCAHGJMVVAEJ-IBGZPJMESA-N	403.439	-0.727	30	20	HBED	
O=C1CC[C@H](C(=O)N2CCO[C@@]3(COCCN(C(=O)/C=N/N4CCCCC4)C3)C2)N1	1835308761	MRDPWCOFGPRDEH-RHEARINISA-N	421.498	-0.807	30	20	HBED	
COc1ccc(CC(=O)N2CCOC[C@@]3(CN(C(=O)CN)CCO3)C2)c(C#N)c1	1835551083	ADSIYXTXKNIGFY-FQEVSTJZSA-N	402.451	-0.476	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3cnc[nH]3)CCO2)C1	1836488431	VFNOZJFQQSLXBL-FQEVSTJZSA-N	420.466	-0.082	30	20	HBED	
CNC(=S)NCCC(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1837463073	ZDTHVAFOHMHGBS-SFHVURJKSA-N	411.528	-0.523	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc4sc(C)cn4c3=O)C2)C1	1839807728	BUWNOOXSZUWAKS-IBGZPJMESA-N	416.459	-0.232	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3nccnc3C(N)=O)C2)C1	1839843135	RIFBLRAUSAUOOX-VBKZILBWSA-N	417.466	-0.142	30	20	HBED	
COCCCS(=O)(=O)N1CCN(C(=O)CNC(=O)c2ccc(C#N)cc2)CC1	474253343	SNQOWXNVFRAHCG-UHFFFAOYSA-N	408.480	-0.201	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)CC1	536966507	PEMOJDLMPXQIRA-UHFFFAOYSA-N	401.471	-0.105	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)N2CC[C@H](OCCN3CCOCC3)C2)cc1	558549616	VFJZNUXMQJKQOQ-KRWDZBQOSA-N	422.507	-0.214	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CC[C@@H](CO)[C@@H](O)C2)CC1	584315156	LVGQUSVGQIVZMB-IRXDYDNUSA-N	422.507	-0.934	30	20	HBED	
COCC(=O)NC1CCN(CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)CC1	603882175	CQGXVKWODHNITI-UHFFFAOYSA-N	404.471	-0.270	30	20	HBED	
CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccsc2)c(=O)n1CC(N)=O	608911755	PBMNATVXVRMAIG-UHFFFAOYSA-N	420.516	-0.498	30	20	HBED	
CS(=O)(=O)N1CCN(CCNC(=O)c2ccc(-n3ncc(C#N)c3N)cc2)CC1	608925900	IIAMFTYJRLBVQT-UHFFFAOYSA-N	417.495	-0.367	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@H](C(=O)N2CCC[C@@H](C(N)=O)C2)C(C)C)C1=O	726042369	IIRHBGRKXUZOJJ-OCCSQVGLSA-N	422.438	-0.745	30	20	HBED	
Cn1c(C=NNS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)nc2c1c(O)nc(=O)n2C	746492086	OONIPKHGEGVZQK-UHFFFAOYSA-N	421.395	-0.266	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	783011167	LIEMOPISHAXJFT-UHFFFAOYSA-N	420.469	-0.227	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)CC1	917137927	DDLUOXYPXYCXRF-UHFFFAOYSA-N	413.521	-0.546	30	20	HBED	
C=CCN(C(=O)c1cc(S(=O)(=O)NCCOC)c[nH]1)[C@@H]1CCS(=O)(=O)C1	1116128856	PTXIEZMFFLOBTR-GFCCVEGCSA-N	405.498	-0.245	30	20	HBED	
N#Cc1cccc(NC(=O)CN2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)c1	1319609297	WRPAURGKLVCNJX-KRWDZBQOSA-N	419.507	-0.582	30	20	HBED	
O=C1CC[C@H](C(=O)N2CCO[C@@]3(CCN(C(=O)/C=N/O[C@@H]4CCCCO4)C3)C2)N1	1779104263	HMQIEUYDRFBDFK-QOXPWXBFSA-N	408.455	-0.376	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(CCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1784114876	ALCLVVPFOFDXBK-JLDPKJTDSA-N	417.466	-0.787	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cnc(OCF)cn3)[C@H]2C1	1785692844	RZWFTANZVGZUMG-OBJOEFQTSA-N	406.370	-0.536	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CS(=O)(=O)CC)C[C@@H]21	1788569911	DRCIKFHAQHADIE-VGWMRTNUSA-N	416.540	-0.026	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnn3cccnc13)C2	1792489058	BZASNDMROFOOLQ-KQLJBOCNSA-N	424.461	-0.209	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)n1cccn1)C2	1792491371	QNHJOOVTYCTAJL-KJSVGROVSA-N	401.467	-0.108	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](CCO)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CC#N)C2	1793085320	DNAQWTZVGICLAN-FQLMCAECSA-N	410.471	-0.235	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1nccn1)C2	1797785076	VFQXJCZHMKPNLR-HGKCTWBKSA-N	401.467	-0.434	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(O)ncn1)C2	1799301937	NWSRTMIHHMNABW-FVCICTRLSA-N	404.423	-0.105	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)n(C)n3)C2)C1	1831386166	ASXOEBVJBUCOTF-IFXJQAMLSA-N	406.439	-0.766	30	20	HBED	
CN[C@H](CC(=O)NC1CCN(C2CCN(C(=O)[C@H](C)S)CC2)CC1)C(=O)O	1834739488	CJGZLFQBWUNQCI-SWLSCSKDSA-N	400.545	-0.061	30	20	HBED	
N#CCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CC[C@H]4CCC(=O)N4C3)C2)C1	1834765933	NARJJTMZYYYUMM-TWOQFEAHSA-N	404.467	-0.243	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1839878658	HSVFXRXBRAVWTL-AONXWLDDSA-N	420.466	-0.321	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)CN4CCCC4=O)C3)C2)CCC1	1840812843	OPFRVFBGYAVVSG-FQEVSTJZSA-N	404.467	-0.241	30	20	HBED	
C[C@@H](CN)C(=O)N1CCOC[C@]2(CN(C(=O)COc3ccccc3C#N)CCO2)C1	1840819074	MYWZUIWUMOKNRR-KKSFZXQISA-N	416.478	-0.012	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)c3nc(C)c(C)[nH]c3=O)C2)C1	1840840178	CXTCLDMOTZQIAL-HXUWFJFHSA-N	402.451	-0.130	30	20	HBED	
C[C@@H]1C(=O)N(C)CCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	426130694	LFFAYEXVIPJCRL-OAHLLOKOSA-N	419.507	-0.446	30	20	HBED	
C=C(C)[C@H]1OCC[C@@H]1CNC(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	437989551	UCYCYORLDLGFLE-IAGOWNOFSA-N	415.560	-0.213	30	20	HBED	
CCN(C(=O)CN1CCN(c2c(C#N)c(C)nn2C)CC1)[C@H]1CCS(=O)(=O)C1	472151948	GVOSOOZOHWMXHA-HNNXBMFYSA-N	408.528	-0.242	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@H](OC)C(=O)OC)cc1	515441518	UAAREHKKKKJHBK-AWEZNQCLSA-N	413.452	-0.264	30	20	HBED	
N#C[C@H]1COCCN1C(=O)CN(CC(=O)N1CCOC[C@@H]1C#N)Cc1ccccc1	576742192	CRAKVJAZTRGCQD-OALUTQOASA-N	411.462	-0.009	30	20	HBED	
C[C@@H](NC(=O)C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1)[C@@H]1CN(C)CCO1	589138889	JJCSMIBCOBHOCK-CJNGLKHVSA-N	416.482	-0.092	30	20	HBED	
CCOC(=O)[C@H](CO)NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	611856971	CPCNDVMWLFSBCD-INIZCTEOSA-N	409.464	-0.001	30	20	HBED	
C#CCNC(=O)CN1CCN([C@@H](C)C(=O)N2CCN(c3ccccc3O)CC2)CC1	728570693	KSIZCQHKBTVBTP-SFHVURJKSA-N	413.522	-0.204	30	20	HBED	
CC[C@@H](C)C(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CCS(C)(=O)=O	729671471	OJAFSWDBUCLKGQ-GFCCVEGCSA-N	422.532	-0.194	30	20	HBED	
C[C@@H](C(=O)[C@@H](C#N)C(=O)N1CCS(=O)(=O)CC1)n1nnc(-c2ccccc2)n1	744131555	YJCTZRAPXHOWCE-GXTWGEPZSA-N	402.436	-0.133	30	20	HBED	
C[C@H](C(=O)[C@H](C#N)C(=O)N1CCS(=O)(=O)CC1)n1nnc(-c2ccccc2)n1	744131559	YJCTZRAPXHOWCE-OCCSQVGLSA-N	402.436	-0.133	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(CC[S@](C)=O)CC1	765639126	DFNZYSCPFBGVEO-PTFIGZPYSA-N	412.537	-0.252	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@](C)(O)CO)cc1	797377424	FRFOQDRXKNDSBC-PNWWAVQQSA-N	412.468	-0.703	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)NCCNS(=O)(=O)c1ccccc1	891139397	DTBROMAMWBGRRY-UHFFFAOYSA-N	422.488	-0.180	30	20	HBED	
N#Cc1ccc(-c2nnc(CN3CCN([C@H]4CS(=O)(=O)C[C@@H]4O)CC3)o2)cc1	1319637299	PRLMPTCVGPTZEX-HOTGVXAUSA-N	403.464	-0.116	30	20	HBED	
CC(=O)Nc1cccc(C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)n1	1783558359	XVSBSPSETWCHKN-LJQANCHMSA-N	400.391	-0.429	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC3CC3)C[C@@H]21	1784438449	HZKBOLPHOQLNPG-HJWJTTGWSA-N	411.524	-0.293	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCOC1=O)C2	1795597562	NHJJBIYKYOPFOX-MIFYACCESA-N	407.471	-0.690	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc(C#N)cc1	1798922393	PZKNTIUQQRNHIX-RDGPPVDQSA-N	414.462	-0.087	30	20	HBED	
C=CCC(F)(F)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN(CCO)CCO	1800581991	YHZZICYENGSMHV-MIFYACCESA-N	405.442	-0.926	30	20	HBED	
C[C@@H](CC(N)=O)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1831608845	JZNIFIUYUVSWPM-ORAYPTAESA-N	403.439	-0.532	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ncn(C)n1)CCO2	1833883598	YOHHHPOLYVGTFK-IBGZPJMESA-N	421.454	-0.606	30	20	HBED	
N#CCC(=O)N1CCO[C@]2(COCCN(C(=O)c3nc(O)n4c3CCCC4)C2)C1	1834763782	YDVFCBPDWLQELI-LJQANCHMSA-N	403.439	-0.091	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3CC(=O)C3)C2)C1	1835680273	GIRNMRDLHNPNTR-HXUWFJFHSA-N	406.483	-0.296	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccncc3O)CCO2)C1	1837814140	GIHNHYVZGHDQGD-QRWLVFNGSA-N	403.435	-0.105	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cccc(C#N)c1)CCO2	1838905902	FMQGFMKIBGSCGI-IBGZPJMESA-N	421.475	-0.327	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(S(C)(=O)=O)ccc3F)C2)C1	1839809381	MEKSLAJFLOQTOV-IBGZPJMESA-N	424.450	-0.068	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1839845370	NNPHPQYHSUCMQR-QRWLVFNGSA-N	405.451	-0.420	30	20	HBED	
COc1nccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1F	1840041990	UAYMTGGAWBJLMM-LJQANCHMSA-N	421.381	-0.613	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)C(F)(F)F)C2)C1	1840170471	ILUMHQWSHGZKNC-KRWDZBQOSA-N	419.400	-0.075	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCCOC1)CCO2	1840871617	RAYKJUFBNCHAKL-CGYSWORWSA-N	421.494	-0.272	30	20	HBED	
CC(=O)N1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1	21578579	MEWUHCCQKNVIJY-UHFFFAOYSA-N	419.507	-0.445	30	20	HBED	
N#Cc1ccc(C(=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1O	442962514	HCYMNFAVYJUBMK-OAHLLOKOSA-N	406.464	-0.675	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CC[C@@H](NC(=O)NC2CC2)C1	460650467	ATRCWLNDMVSSFP-OAHLLOKOSA-N	422.449	0.448	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)CSCC(=O)N3CCOCC3)CC2)c1C#N	472268364	NJWRLXFQCZEAKY-UHFFFAOYSA-N	406.512	-0.159	30	20	HBED	
N#CCC1(O)CN(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1	473385061	KHZWJOAGKXKXAX-UHFFFAOYSA-N	420.491	-0.213	30	20	HBED	
C[C@H]1CN(C(=O)CN=c2ccc(C#N)c[nH]2)CCN1C(=O)CN=c1ccc(C#N)c[nH]1	478618514	YMFWOSTTYUCLSX-HNNXBMFYSA-N	418.461	-0.353	30	20	HBED	
Cn1cc(C#N)c(=O)n(CC(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)c1=O	497943701	IFLMVXIRENDDKC-UHFFFAOYSA-N	411.418	-0.793	30	20	HBED	
CS(=O)(=O)c1ccc(N2CCN(C(=O)NCC(=O)NCC#N)CC2)c([N+](=O)[O-])c1	511902826	XNSFIXAVIBUAGJ-UHFFFAOYSA-N	424.439	-0.530	30	20	HBED	
Cc1c(C#N)cccc1C(=O)N1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	513502186	XWTQRKXKMNVPIK-MRXNPFEDSA-N	404.492	-0.072	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H](COC)Cc2ccccc2)CC1	514165601	UREQSOQLHNFMTN-SFHVURJKSA-N	402.495	-0.193	30	20	HBED	
CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(=O)N1CCO[C@@H](C#N)C1	519290085	MQDKXSWLCIUCKO-LBPRGKRZSA-N	409.468	-0.308	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c(F)c1	523566632	CRDNCVKKZZRMEI-UHFFFAOYSA-N	410.427	-0.611	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NCC(=O)N2CCOCC2)cc1	539587061	RVZZNOVWAWSBKM-UHFFFAOYSA-N	424.479	-0.593	30	20	HBED	
C[C@@H]1CN(C(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C[C@@H](CO)O1	558055109	BPRRJPSBCJNTCX-COXVUDFISA-N	400.435	-0.616	30	20	HBED	
N#Cc1cncn(CC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1=O	579293517	JHWXDGPTTDFOII-KRWDZBQOSA-N	409.402	-0.374	30	20	HBED	
N#Cc1ccc(NCC(=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1	609851822	VVQWSQVWRLQOBG-QGZVFWFLSA-N	419.507	-0.582	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2c(C)nn(CCOC)c2C)CC1	677212277	SJOYTFBZXIUDOJ-UHFFFAOYSA-N	406.487	-0.469	30	20	HBED	
NS(=O)(=O)C[C@@H]1CCCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1	731857011	YJWULPFZPJIBSG-GFCCVEGCSA-N	414.509	-0.358	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@@H](C)NC(=O)c2n[nH]c3ccccc23)CC1	733364254	DCFDCSCWLKYGNV-OAHLLOKOSA-N	410.478	-0.035	30	20	HBED	
CCCn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2cnn(CCOC)c2)c1=O	743727749	DJBUWVYMDATUMU-UHFFFAOYSA-N	401.492	-0.056	30	20	HBED	
O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)N1CCN(CCn2cncn2)CC1	749395637	BOWHPZQWBDMUBH-UHFFFAOYSA-N	417.495	-0.449	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)N(C)CCCOc2ccccc2)CC1	761038814	ZEGUEYJWMWCFKF-UHFFFAOYSA-N	408.524	-0.001	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cscc2Cl)c(=O)n1CC(N)=O	771916312	MVVSIPFDHZRKMO-UHFFFAOYSA-N	408.892	-0.085	30	20	HBED	
COC[C@H](CO)NC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1	797370918	CAUYGFOZCBTDBO-YJJAPZNASA-N	412.468	-0.439	30	20	HBED	
C[C@@H](CC#N)N(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CC(=O)N1CCOCC1	1510154438	UKPMLEHYEBEYLH-QWHCGFSZSA-N	413.504	-0.515	30	20	HBED	
N#Cc1c[nH]c(=O)n(CC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)c1=O	1559428583	NZSLCSQTPGMSDH-LBPRGKRZSA-N	408.461	-0.314	30	20	HBED	
Cn1cc(-c2nnc(N3CCO[C@@H](C#N)C3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)cn1	1696854582	OXYJXZCULZSJNV-HIFRSBDPSA-N	420.499	-0.311	30	20	HBED	
CC(=O)N1CCN(CCn2c(C(=O)NC(C)C)nnc2N2CCO[C@@H](C#N)C2)CC1	1722800170	YQVKMWQFSZFNHL-INIZCTEOSA-N	418.502	-0.691	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](O)N3CCOCC3)C2)C1	1779097880	SPWLYJHJDIJKRF-SZVBFZGTSA-N	412.487	-0.732	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C1=NNC(=O)C1)C2	1779336881	YDGVDOJPCHGBND-STXHMFSFSA-N	406.483	-0.051	30	20	HBED	
O=C(/C=N/N1CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCOC3=O)C[C@@H]21	1788602196	NAFKSQUWVYSZFT-BCWUPHOBSA-N	421.498	-0.110	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nc(C)c(C)[nH]c1=O)C2	1793340639	MYINPJOVDJWTDO-JONQDZQNSA-N	402.451	-0.372	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)N(C)C(C)=O	1796452152	VOXQJUUCMVRYOJ-JKTQWAHQSA-N	406.483	-0.699	30	20	HBED	
C=CCOCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](O)N1CCOCC1	1797800979	NYFMYZXYBGUMIE-WQDJSCAQSA-N	411.499	-0.791	30	20	HBED	
N#Cc1cc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)COCCO)C3)ccc1F	1799326265	QBBSITNBVRXSFN-CWPLJXCYSA-N	405.426	-0.162	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN(CCO)CCO	1800580760	NCFKFJSTRSUUSY-AJYBTWMASA-N	409.527	-0.369	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)[C@@H]2CCCS2(=O)=O)[C@H]1c1cccnc1	1812879170	CHNVITGCPBHYNB-MPGHIAIKSA-N	419.459	-0.247	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccncc3=O)C2)C1	1830061769	WPKHELABMMETPH-IBGZPJMESA-N	403.439	-0.751	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)n3ccnn3)C2)C1	1831402400	YEWIOSWCYVVQDS-GPMSIDNRSA-N	405.455	-0.666	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CNC(=O)O3)CCO2)C1	1831574206	ZVNRDRSPWLKYME-QWQRMKEZSA-N	412.443	-0.648	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@@H]1C1CCN(C(=O)CN2CC(=O)NC2=O)CC1	1831665142	SUEIAZGKWKZEPA-CQSZACIVSA-N	404.423	-0.754	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C1=NN(C)C(=O)CC1)CCO2	1832381594	ZMGDMZUTYRIUGZ-FQEVSTJZSA-N	404.467	-0.146	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cnoc1C)CCO2	1834311013	JFHACNGXUBOMMM-FBQMEGEOSA-N	418.450	-0.089	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(CN(C(=O)CN4CCCC4=O)CCO3)C2)c1	1835410905	WYJQHJOOORMACH-FQEVSTJZSA-N	415.450	-0.421	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(CN(C(=O)CCSC(=N)N)CCO3)C2)c1	1835653243	NENWDGTXZDDLFZ-GOSISDBHSA-N	420.495	-0.027	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc(Cl)nn1)CCO2	1837839780	RWPHWDAYLCWTHS-KRWDZBQOSA-N	408.798	-0.712	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1839216565	BRHGFCJTZBOPLW-YWZLYKJASA-N	404.467	-0.243	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cccc4c3OCC4)C2)C1	1840042666	HOXDJSJSJLSWJQ-OAQYLSRUSA-N	414.414	-0.221	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)CC(C)=O)CCO2	1840126501	DQRZMDXDFCIARK-ZEUIOTOJSA-N	421.494	-0.084	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)CN4C(=O)C=CC4=O)CCO3)C2)CCC1	1840264611	INAGMUVOGWKDEW-FQEVSTJZSA-N	416.434	-0.938	30	20	HBED	
O=C(CN(CCO)CCO)N1CC2(CCCN2C(=O)/C=N/O[C@@H]2CCCCO2)C1	1844302737	LAYYBRXDQFPXQL-BAOGCXAUSA-N	412.487	-0.995	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CN1CCN(C(C)=O)CC1	1847261689	CCZCEDXAPXIIJE-VMLVWOMUSA-N	417.510	-0.789	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@@H]1CCN(c2cnn(C)c2)C1=O	482222150	FYFLSEDOTCIQGK-MLGOLLRUSA-N	416.463	-0.120	30	20	HBED	
N#CCNC(=O)CNC(=O)C(=O)Nc1ccc2c(ccn2CCN2CCOCC2)c1	509001783	XQMQCSVGSFAVJW-UHFFFAOYSA-N	412.450	-0.332	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC[C@H](S(N)(=O)=O)C1	534851088	MIKPISJHHZAADJ-FZMZJTMJSA-N	400.482	-0.495	30	20	HBED	
Cc1nc(S(=O)(=O)NCCC(=O)N(C)CCCc2[nH]nc(N)c2C#N)cn1C	540456158	QGECBFBZOMUIEE-UHFFFAOYSA-N	408.488	-0.335	30	20	HBED	
C=CCSCCNC(=O)C(=O)N1CCN(S(=O)(=O)Cc2ccon2)CC1	557026309	CEPDFJCBUSYJMQ-UHFFFAOYSA-N	402.498	-0.316	30	20	HBED	
CNS(=O)(=O)C1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1	561977010	BNQUPXSJKRUWPB-UHFFFAOYSA-N	414.509	-0.281	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)CC1	728536079	IMIKIPYSACQQEA-JOCHJYFZSA-N	423.473	-0.727	30	20	HBED	
C[C@H](CC(=O)N1CC[C@@H](S(N)(=O)=O)C1)/N=C1/NS(=O)(=O)c2ccccc21	742666247	VDMCLNFTGKKPRD-GHMZBOCLSA-N	400.482	-0.607	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)C(=O)N2C[C@@H](C(=O)OC)Oc3ccccc32)CC1	747993977	VTLLTRZDDLJSAA-KRWDZBQOSA-N	413.430	-0.058	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(-n3ccnc3)nc2)CC1	785967287	RFLYTMMSKQUZMM-UHFFFAOYSA-N	411.466	-0.670	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2cc(C)nn2[C@H]2CCS(=O)(=O)C2)C1=O	1115819811	GQLXHYMXYQWSGK-NSHDSACASA-N	409.424	-0.534	30	20	HBED	
C#CCOCCN(C)CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	1253749687	KCAOJEWQXVPCBH-UHFFFAOYSA-N	409.508	-0.095	30	20	HBED	
Cn1nc(S(C)(=O)=O)c2c(=O)n(CC(=O)NCc3ccc(C#N)cc3)cnc21	1320904480	BUYUUCKSFWVSGZ-UHFFFAOYSA-N	400.420	-0.278	30	20	HBED	
CCS(=O)(=O)N1CCC[C@H](C(=O)[C@H](C#N)C(=O)N2CCS(=O)(=O)CC2)C1	1343443180	PDYCELIEMSTPGI-STQMWFEESA-N	405.498	-0.986	30	20	HBED	
CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1729205432	KCDDDYPFWCJYMG-HUUCEWRRSA-N	421.527	-0.160	30	20	HBED	
COC(=O)C12CC(C(=O)N3CC[C@H]4OCCC[C@@]4(CNC(=O)C#CC(=O)O)C3)(C1)C2	1782015558	RUJGVFJHLKJRGM-VMVSDCNISA-N	418.446	-0.068	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)COc3ccc(O)nn3)C2)C1	1782677824	YMGADRWEZUITKS-VBKZILBWSA-N	420.466	-0.036	30	20	HBED	
C=C1CC(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)c4cc(=O)n5[nH]cnc5n4)[C@H]3C2)C1	1786973080	DIQJTGVVMPWUET-NOLJZWGESA-N	412.450	-0.023	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@H](NC)C(=O)O)C[C@@H]21	1788572636	CHLJEZLIAUBYLD-UVPYHEFZSA-N	411.499	-0.398	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc3ncnn3c1)C2	1792490003	HPGGXWBAHBEUMB-DUGXABPWSA-N	424.461	-0.209	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCCS1(=O)=O)C2	1793360733	ZQANTLFIQSHSPZ-RBGFHDKUSA-N	400.497	-0.256	30	20	HBED	
C[C@H](Cn1cncn1)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795599144	WQKOKWVBDXPBQU-WCXIOVBPSA-N	417.514	-0.214	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2)N1CSCSC1	1797845916	DZXZVEWDFNZFMA-NFFDBFGFSA-N	413.521	-0.293	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC	1802086955	CRUXBXKPJBIFEZ-XRGAULLZSA-N	423.466	-0.334	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3C)C2)C1	1831398988	NHGQBLVQKPUMKC-TWOQFEAHSA-N	407.467	-0.898	30	20	HBED	
COC(=O)CSCC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1831438707	SASOOMXZDVGBAG-LJQANCHMSA-N	410.492	-0.238	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1831491696	DLVWLOACDWZLIR-CRAIPNDOSA-N	410.496	-0.206	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)CCN4C(=O)C=CC4=O)CCO3)C2)CC1	1832018939	BPWHYZHQKPLVSM-HXUWFJFHSA-N	416.434	-0.938	30	20	HBED	
CN(CC(=O)N1CCC(N2CCC(NC(=O)C3(C#N)CC3)CC2)CC1)C(=O)C(=O)O	1834604498	XSMCPEJYLXSWQZ-UHFFFAOYSA-N	419.482	-0.595	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)COCCOC)CCO2)C1	1835240074	PFYAWYLBXVFYOB-APWZRJJASA-N	400.472	-0.303	30	20	HBED	
Cc1nc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@@H](C)S)CCO3)c(=O)[nH]c1C	1840159049	VSBBBMPKGOZSST-FZKQIMNGSA-N	410.496	-0.225	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3nccnc3C(N)=O)C2)C1	1840842913	JOBQGQKMNCIUQH-IBGZPJMESA-N	401.423	-0.941	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCCNS(=O)(=O)Cc2ccccc2)C1=O	116307771	TXRLYDDLSFQVLZ-UHFFFAOYSA-N	408.436	-0.801	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NCCS(=O)(=O)NC[C@H]1CCCCO1	410134153	LJLZNIOVAPWSBD-CQSZACIVSA-N	412.534	-0.829	30	20	HBED	
CCn1cc(-n2c(=C(C#N)C(=O)NCCOC)sc(=Cc3ccncc3)c2=O)cn1	523857799	YFQGPWVRLZCMIG-UHFFFAOYSA-N	424.486	-0.224	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2cccc(Cn3ccnc3)c2)CC1	550937235	MCSZSIDOGXXAFR-UHFFFAOYSA-N	424.505	-0.006	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC[C@@H](n4cc(CO)nn4)C3)CC2)o1	559306117	FZUZBKQYMJYSBZ-MRXNPFEDSA-N	414.470	-0.076	30	20	HBED	
N#Cc1cnn(-c2ccc(C(=O)NCCS(=O)(=O)N3CCOCC3)cc2)c1N	727242059	FDNKPGZBCKJQJA-UHFFFAOYSA-N	404.452	-0.282	30	20	HBED	
O=C(CCCCC/N=C1/NS(=O)(=O)c2ccccc21)NCCN1CCNC(=O)C1	781414388	YKXMLQQEGJOAFB-UHFFFAOYSA-N	421.523	-0.167	30	20	HBED	
C=C(Cl)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N(C)CCNS(C)(=O)=O	1749253380	ZGSVMCJMBHEOFO-SNVBAGLBSA-N	414.941	-0.374	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)c3ccc(-n4cccn4)nc3)C2)C1	1779691443	TVIJWRIVNACSBF-FQEVSTJZSA-N	409.402	-0.201	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](CCC)NC(C)=O)C2)C1	1785439837	KDMYYTGGWOENBB-KSALOMHHSA-N	420.510	-0.021	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)NC(=O)C=C)[C@H]2C1	1788751079	GZKRZMDMFACTBN-GVVOSDJISA-N	418.494	-0.485	30	20	HBED	
CC(=O)N[C@H](C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1)C(C)(C)C	1791072729	ZGIDSDLTZUFDRE-YRBFXIGRSA-N	407.467	-0.395	30	20	HBED	
CC(C)[C@@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(=O)n3[nH]cnc3n1)C2	1793380922	JAABHQOXPMPSMO-BAESOJJISA-N	420.495	-0.425	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)NC(=O)C=C	1797938838	VTCZXURRFCIDOJ-DJVQXVKTSA-N	404.467	-0.875	30	20	HBED	
CC(C)[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nccnc1C(N)=O	1798354281	DTXSJFVVXGTPOV-OXIQGZBJSA-N	407.496	-0.267	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)C3=NNC(=O)C3)C4)c2c1	1799884326	RXDVZVXTWZICKJ-DPIQGUFMSA-N	421.417	-0.486	30	20	HBED	
CC(C)(C)OC(=O)NC[C@@H](O)CC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)C#CC(=O)O)C2	1800182065	GPHPNWVPNZCGAE-XGUBFFRZSA-N	423.466	-0.012	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCC(=O)OC)C2)C1	1837395270	VWJADPQLYPAZMG-QRWLVFNGSA-N	412.483	-0.031	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)COCCO)CCO2)C1	1839196270	LLJXGWCDWDZZGX-QAPCUYQASA-N	401.460	-0.747	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)NC(=O)c1ccccn1)CCO2	1839667978	SUQKRJFNZKLKNE-YWZLYKJASA-N	400.435	-0.711	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cccc(Cl)n3)C2)C1	1840041020	LELRLNHVTKWZJD-LJQANCHMSA-N	421.837	-0.178	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)COc3cccnn3)CCO2)C1	1840408021	BVELUPBKTBACHU-UZLBHIALSA-N	420.466	-0.097	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCC[C@@H](c3n[nH]cc3CN3CCOCC3)C2)CCO1	410411731	TUYBKVSFNUNXFZ-WBVHZDCISA-N	424.527	-0.110	30	20	HBED	
N#Cc1c(F)cccc1-n1ccc(NC(=O)C(=O)N2CCN(C(=O)CO)CC2)n1	513546117	IDDRDVYIZDCOSB-UHFFFAOYSA-N	400.370	-0.515	30	20	HBED	
CNS(=O)(=O)C1CCN(CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)CC1	549868158	PJDMQPMJVXRZPO-UHFFFAOYSA-N	410.500	-0.483	30	20	HBED	
C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@H](S(=O)(=O)NC(C)C)C1	569292557	RPOZFJRNNGVQKZ-STQMWFEESA-N	420.561	-0.019	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)C(=O)N3CCN4CCOC[C@@H]4C3)C2=O)cc1	569587312	GUJSSSIXTODMRA-ZWKOTPCHSA-N	411.462	-0.682	30	20	HBED	
CC(C)[C@H](NCC#CCN[C@@H](C(=O)N1CCOCC1)C(C)C)C(=O)N1CCOCC1	572504536	VAPZARXAVPGTJZ-BGYRXZFFSA-N	422.570	-0.064	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(S(C)(=O)=O)cc2)c(=O)n1C	604118610	QLHVTWCBUKBVJS-UHFFFAOYSA-N	421.500	-0.884	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NC2COCCOC2)c1	815698321	GYGDGABQIFFTII-LTGZKZEYSA-N	424.479	-0.031	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(CC(=O)NC(C)C)CC2)cc1	844261754	KFOHGIVTMBTJER-UHFFFAOYSA-N	406.508	-0.120	30	20	HBED	
CN(C)C(=O)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN(S(C)(=O)=O)CC1	1314639058	OZHJFJXASWXEIS-UHFFFAOYSA-N	417.495	-0.013	30	20	HBED	
C=CCN(C(=O)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1)[C@@H]1CCS(=O)(=O)C1	1317985030	YLPXUBVJFKVTIL-MCIONIFRSA-N	404.510	-0.776	30	20	HBED	
Cc1nc(C(=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)ccc1C#N	1328769295	BBBXZNHJIKJDIP-OAHLLOKOSA-N	405.480	-0.677	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)[C@H](O)N3CCOCC3)CCO2)C1	1778971021	HQJNQAMOUQWZKB-FTRWYGJKSA-N	411.499	-0.960	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCO[C@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1	1779139162	PMWORELBQXBDMD-PMDKZKLISA-N	420.466	-0.321	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1CC[C@@]2(CN(C(=O)/C=N/O[C@H]3CCCCO3)CCO2)C1	1781366921	UIIKPEJFCLSQGM-FMZDEXJNSA-N	422.482	-0.034	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@@]2(CN(C(=O)c3nccnc3C(N)=O)CCO2)C1	1781394528	AJAHBEFVMBQDOG-YJYMSZOUSA-N	418.454	-0.180	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3nc4ccc(F)cn4n3)C[C@@H]21	1791077817	YMOOTESFTNWADW-UBHSHLNASA-N	415.381	-0.450	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)NC(=O)NCC)C2	1797713543	RTEKZLSLAWFEOK-RBGFHDKUSA-N	410.515	-0.143	30	20	HBED	
COC(=O)[C@H]1CCC[C@@H](C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)C1	1800781263	VHLUHIBAWXPOJO-FQRJBHLQSA-N	406.435	-0.357	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCS(C)(=O)=O	1801530850	ZMPIFRGNTYJNHN-MIFYACCESA-N	414.528	-0.707	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)CSCC(=O)O)[C@H]1c1cccnc1	1812882886	SKKXVWZCHITSLN-UGSOOPFHSA-N	405.432	-0.007	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H]3CCC(=O)NC3)CCO2)C1	1829947319	YCFZIGXGQSIRQN-GUXCAODWSA-N	407.467	-0.993	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3cnccn3)CCO2)C1	1830959639	DKZYMPFFWBIZCA-JXFKEZNVSA-N	402.451	-0.486	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)nc(O)c3)C2)C1	1831394144	XKPBWEQAJAVBMY-XOBRGWDASA-N	419.434	-0.399	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)n3cnnn3)C2)C1	1831413570	ARAFVBDKAPAAFD-QFBILLFUSA-N	422.486	-0.327	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCC([C@@H]2CCCCN2C(=O)C#CC(=O)O)CC1	1831671002	KIINJMBLWFSRBV-WMLDXEAASA-N	409.439	-0.241	30	20	HBED	
COc1cccc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)n1	1832772865	ZEIWTJHIOQPHCM-HXUWFJFHSA-N	417.418	-0.823	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CSc1ncccn1)CCO2	1836114260	DFFCRZNOEIIKDZ-GOSISDBHSA-N	420.447	-0.887	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@]2(COCCN(C(=O)c3cnc(O)[nH]3)C2)C1	1837564275	FGSRCRLDXIUWIF-ZKSMDFIPSA-N	417.422	-0.103	30	20	HBED	
C[C@H](O)C(=O)N1CCOC[C@@]2(CN(C(=O)c3n[nH]c4ccc(C#N)cc34)CCO2)C1	1839489294	QGCJRPQSVBJYFX-RBZFPXEDSA-N	413.434	-0.115	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)COc1ccccc1F)CCO2	1839970433	XOZVWBSWHPURNV-HXUWFJFHSA-N	420.393	-0.251	30	20	HBED	
CS(=O)(=O)c1ccc(CC(=O)N2CCCC23CN(C(=O)C#CC(=O)O)C3)cc1	1842811546	SFXBXYOPXLIQNZ-UHFFFAOYSA-N	404.444	-0.076	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@H](Cc2ccccc2)C(C)=O)c1=O	7394536	CDBXXEMPNZFGEG-QGZVFWFLSA-N	412.446	-0.140	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CC(NS(=O)(=O)c3ccc(C)cc3)C2)C1=O	461281625	CSNATBRXRLALCI-UHFFFAOYSA-N	420.447	-0.539	30	20	HBED	
CNS(=O)(=O)NC1CCN(C(=O)c2ccc(-n3ncc(C#N)c3N)cc2)CC1	538821034	QNZIVBCJPACMKC-UHFFFAOYSA-N	403.468	-0.015	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCN2CCc3ccccc3C2)CC1	551048566	GMEKQLIGJXTQEF-UHFFFAOYSA-N	413.522	-0.393	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCc2ccc(NC(C)=O)cc2)CC1	557120246	DUTULDWMWYEZNE-UHFFFAOYSA-N	415.494	-0.250	30	20	HBED	
CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	574490364	PUOFCAFNLWLHIX-KRWDZBQOSA-N	421.523	-0.105	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cccc(S(=O)(=O)N(C)OC)c2)CC1	729281605	JLIAAZVRUCEBQH-UHFFFAOYSA-N	422.507	-0.234	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cn2)CC1	742290421	PBZBBYXJNONOFZ-UHFFFAOYSA-N	401.286	-0.100	30	20	HBED	
Cc1ccn(CN2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)c(=O)c1C#N	758203041	CMCAOPFDUXCOMW-HZPDHXFCSA-N	409.512	-0.043	30	20	HBED	
COCCCNC(=O)[C@H](C#N)C(=O)CCC(=O)N1CCN(c2ncccn2)CC1	766242667	MFVNKZNLWZLDOE-OAHLLOKOSA-N	402.455	-0.233	30	20	HBED	
COCCOc1ccc(C(C)=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1	771889891	LUZBPJLJBVKEQS-UHFFFAOYSA-N	410.452	-0.188	30	20	HBED	
C[C@H](C#N)CN(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCNS(C)(=O)=O	1750076391	MTGCFRDVWCGUSU-NEPJUHHUSA-N	404.518	-0.675	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(CCN(C(=O)c3cc4n(n3)CCCNC4=O)C2)C1	1778382533	LIYJAFGQSCJPSY-KPZWWZAWSA-N	407.496	-0.222	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)COCCOC)[C@H]2C1	1786638002	APRIKGVLCSHMBK-YPHDOGSUSA-N	409.483	-0.513	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](N)CCC(N)=O)C[C@@H]21	1788573285	OOXFHFWKNQCQGC-QXKUPLGCSA-N	410.515	-0.868	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CS(=O)(=O)CC	1793319348	YSYLNHWCFRRSSK-XOIINTDNSA-N	416.496	-0.480	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COC(=O)C(F)(F)F)C2	1793343895	ALXLFQANULLFAD-FMSGJZPZSA-N	406.357	-0.280	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](S)C(C)C	1793383726	BIZKMHZGHWQZDO-WHRXGGIHSA-N	403.501	-0.405	30	20	HBED	
COc1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C(=O)N(C)C)c(C#N)c1	1795465275	DGZVRRDBUMFWGE-HGKCTWBKSA-N	414.462	-0.213	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](N)c1ccccn1	1795610135	DKMBJEQZCKAQMJ-CYGHRXIMSA-N	414.510	-0.047	30	20	HBED	
N#CC1(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2cc(=O)nc3cccnn23)CC1	1798497962	JSPKSTSOMMIVDK-FVCICTRLSA-N	408.418	-0.404	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCC(F)(F)C1)CCO2	1829658290	NEHULNMXUNINCM-CXAGYDPISA-N	400.378	-0.034	30	20	HBED	
O=C(NCC(=O)N1CCOC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1)c1ccco1	1831213123	KINUFRZBMPWCLK-NRFANRHFSA-N	415.446	-0.121	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1)N1CCN(C)CC1	1831218365	PHNYURSGJQTIJX-XMSQKQJNSA-N	418.538	-0.508	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837565289	RBNMFSMJIPADIA-AMKVXVQZSA-N	420.466	-0.321	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@]2(COCCN(C(=O)CS(C)(=O)=O)C2)C1	1839887735	HCNLVSNXBUHCAS-HNNXBMFYSA-N	410.439	-0.301	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3cccc(O)c3)C2)C1	1840044281	SRPQJHRRAHPTJE-OAQYLSRUSA-N	416.430	-0.131	30	20	HBED	
COc1ccc(F)c(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840045006	MNLVPNFOUXCXJN-FQEVSTJZSA-N	420.393	-0.008	30	20	HBED	
C=CCC(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cccc([N+](=O)[O-])c3=O)C2)C1	1840175459	RFXXVNGJZGHXFC-LJQANCHMSA-N	420.422	-0.211	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c(Cl)c1	444036631	LTOMKOFOINQUNV-KGLIPLIRSA-N	419.912	-0.012	30	20	HBED	
COC(=O)[C@@H]1CNC(=O)CN1CC(=O)N1CCN([C@H](C#N)c2ccc(F)cc2)CC1	447911424	DYMTYVYZKIAUAS-SJORKVTESA-N	417.441	-0.492	30	20	HBED	
C[C@@]1(C(N)=O)CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1	483277319	DGPCZGOUIGYNOS-LJQANCHMSA-N	419.507	-0.412	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H](COC)Cc2ccccc2)CC1	514165600	UREQSOQLHNFMTN-GOSISDBHSA-N	402.495	-0.193	30	20	HBED	
N#Cc1ccc(CN2CCN(C(=O)c3nc(N)nc(N4CCOCC4)n3)CC2)cc1	557411366	XGAAVCTYLLBCMJ-UHFFFAOYSA-N	408.466	0.120	30	20	HBED	
CS(=O)(=O)N1CCN(C(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)CC1	577991016	LPSFEFNWWGOGJO-UHFFFAOYSA-N	403.424	-0.819	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(F)cc2)c(=O)n1CC(N)=O	608911350	BRIKGQIBJZUFDP-UHFFFAOYSA-N	418.450	-0.810	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2cccc([N+](=O)[O-])c2)c(=O)n1CC(N)=O	608911693	FNOLPAXOHGLDDQ-UHFFFAOYSA-N	413.415	-0.915	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NCCc2nnnn2C)cc1	678533914	GALPANFCWRIXJF-UHFFFAOYSA-N	407.456	-0.686	30	20	HBED	
COC(=O)c1cn([C@@H]2CCN(C(=O)C/N=C3/NS(=O)(=O)c4ccccc43)C2)nn1	760674038	HHLHPBPJGMPJPQ-LLVKDONJSA-N	418.435	-0.423	30	20	HBED	
N#Cc1c(F)cccc1S(=O)(=O)NC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1	781602127	HEAHZSWLASJYDI-UHFFFAOYSA-N	410.408	0.000	30	20	HBED	
C[C@H](NS(=O)(=O)c1cnn(C)c1)C(=O)OCc1cc(O)n2ncc(C#N)c2n1	784106461	XZLLJZZVRWOGJG-VIFPVBQESA-N	405.396	-0.550	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCCC[C@H]2COC(=O)N[C@H]2CCOC2)C1=O	804638122	FDULZEDYPPNEHO-KBPBESRZSA-N	422.438	-0.141	30	20	HBED	
CNC(=O)CN(C)C(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1	918428430	RURWLGSOVFOOQI-ZHZULCJRSA-N	409.468	-0.358	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(CCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1780247334	IOCKXPXBXJZLBW-VVJWVBNBSA-N	402.455	-0.315	30	20	HBED	
Cc1cc(C(=O)NCC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C4(C#N)CC4)[C@H]3C2)no1	1786696186	OTEKGQOWNOAGCP-DZKIICNBSA-N	415.450	-0.004	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCCCC1=O)C2	1795601238	WRUBWWDCXDZCHX-HGKCTWBKSA-N	419.526	-0.130	30	20	HBED	
CN1N=C(C(=O)NC[C@H]2CCN(C(=O)C#CC(=O)O)[C@H]2c2cccnc2)CCC1=O	1804124780	VYPKWDRWUUAEOZ-KUHUBIRLSA-N	411.418	-0.216	30	20	HBED	
C#CCO[C@@H](C)C(=O)Nc1cc([C@H]2CCCCN2C(=O)CN(CCO)CCO)[nH]n1	1815201973	BSCFXFBHFHCMBM-DOTOQJQBSA-N	421.498	-0.273	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)CSc3nc[nH]n3)C2)C1	1830064087	FMMYQRAKHFFALY-KRWDZBQOSA-N	408.484	-0.097	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CCC(=O)N3)CCO2)C1	1835125093	XYIPFTCHQUPLRU-DOXZYTNZSA-N	410.471	-0.478	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)c4c[nH]c(=O)cn4)CCO3)C2)CCC1	1838644550	NIPOYCVKOXTNPO-LJQANCHMSA-N	401.423	-0.466	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(N3CCN(C)CC3)CC1)CCO2	1839108879	QHKGMGBSHNAPBA-OAQYLSRUSA-N	418.538	-0.364	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=C(/C)C(=O)O)C2)C1	1839175938	MFSHOQBQTWJEFJ-TXRMIHFUSA-N	424.450	-0.017	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCc4ccoc4C3)C2)C1	1840040408	ZJLDHQZBWTXIJE-HRAATJIYSA-N	416.430	-0.071	30	20	HBED	
CCc1[nH]nc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1Cl	1840041852	KZBQFZJVZXCXCK-SFHVURJKSA-N	424.841	-0.217	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@H]1CCCN(S(C)(=O)=O)C1	481144351	OPLIOVYTEREWEN-JSGCOSHPSA-N	414.509	-0.235	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)NCCN3CCCS3(=O)=O)C2=O)cc1	486484456	CSDFOMBSNUHQKF-MRXNPFEDSA-N	405.480	-0.006	30	20	HBED	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCC(=O)NCC#N)o1	561389339	ZKHVZNDOTJHFKI-NSHDSACASA-N	412.424	-0.635	30	20	HBED	
N#Cc1ccc(N2CCC[C@@H](NC(=O)C(=O)N3CCN4CCOC[C@H]4C3)C2=O)cc1	573239183	AVMZMOUFZXSECQ-QZTJIDSGSA-N	411.462	-0.287	30	20	HBED	
CN(C)CCN1CCC(NC(=O)C(=O)N2CCN(c3cc(C#N)ccn3)CC2)CC1	573464117	KZBIMSDAUKDYPN-UHFFFAOYSA-N	413.526	-0.256	30	20	HBED	
C=CCN(C(=O)Nc1cnn(CC(=O)N2CCOCC2)c1)[C@H]1CCS(=O)(=O)C1	678893932	RWOYGJCKDUYLPT-HNNXBMFYSA-N	411.484	-0.051	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CCNS(=O)(=O)c2ccccc2)CC1	729281538	GMPKNHBLAKQUSO-UHFFFAOYSA-N	406.508	-0.361	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2cccc(-c3nnnn3C)c2)CC1	747278820	QUBXEELBBWMTLA-UHFFFAOYSA-N	417.495	-0.677	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@@H](C)C(=O)NCc2ccc(C(=O)OC)cc2)CC1	761031108	NRTQONZYDVJHNU-HNNXBMFYSA-N	422.507	-0.437	30	20	HBED	
C=CCNC(=O)NC(=O)[C@@H](C)OC(=O)CCC(=O)N1CCN(c2ncccn2)CC1	767550311	IZFGDLBWRCLANJ-CQSZACIVSA-N	418.454	-0.151	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cccc([N+](=O)[O-])c2N2CCOCC2)CC1	776574841	UHMOTELSFGDSRP-UHFFFAOYSA-N	415.450	-0.061	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)C2CN(C(=O)C3CCCC3)C2)CC1	781528653	ZXDXUWQSBBIEJQ-UHFFFAOYSA-N	410.540	-0.526	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(C(C)(C)O)cc2)CC1	806730030	DPMAASSVLLGFDO-UHFFFAOYSA-N	402.495	-0.023	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCC[C@@H](S(=O)(=O)N(C)CCOC)C1)[C@H]1CCCO1	809308285	KNUDGQCUXGLPJG-OWCLPIDISA-N	415.512	-0.818	30	20	HBED	
N#C[C@@H]1CN(c2nnc(-c3ccccn3)n2C[C@]2(O)CCS(=O)(=O)C2)CCO1	1771537328	MFGRSVRHOLVARY-CXAGYDPISA-N	404.452	-0.382	30	20	HBED	
Nc1n[nH]c(CCC(=O)N2CC[C@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)n1	1778850899	WYISTUAIOWJNDD-MRUVXERFSA-N	418.502	-0.379	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](C)n3ccnn3)C2)C1	1782753444	MXRPSWCNIRTRSA-FDVMBTMHSA-N	402.455	-0.473	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1cncn1-c1ccncc1)CCO2	1783558198	UIKKPLYDIFQQIB-FQEVSTJZSA-N	409.402	-0.201	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)C3(C#N)CCC3)C2)C1	1785363270	JYCTYJLKJYPPFR-KBXCAEBGSA-N	412.512	-0.162	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)C#N	1792632302	PYYZDAHCRZBOKB-AYDFFVQHSA-N	414.466	-0.266	30	20	HBED	
CC(=O)Nc1cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)ccn1	1796747149	XQLBPQWKOQQXFJ-ZSBFGKGUSA-N	400.391	-0.669	30	20	HBED	
CC(=O)NCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@@H]1CCCCO1	1797815981	BQIXORUGNZHORI-UJMKQVNYSA-N	410.471	-0.369	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)Nc1cc([C@@H]2CCCCN2C(=O)[C@@H]2C[C@H](O)CN2)[nH]n1	1814438814	VZMNVSWRJITGMI-VCDDEGKWSA-N	416.482	-0.017	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3cccnn3)C2)C1	1829770438	PQNNTVAIDFXHGJ-KKHYBRAUSA-N	415.450	-0.595	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCO[C@]3(COCCN(C(=O)Cn4cncn4)C3)C2)cc1	1829901437	AZAAVHGJCBIKBB-OAQYLSRUSA-N	424.461	-0.151	30	20	HBED	
NC[C@H](N)C(=O)N1CCOC[C@]2(CN(C(=O)C#Cc3ccc(Cl)cc3)CCO2)C1	1830468398	LFHMLMQUZHOHGA-PXNSSMCTSA-N	420.897	-0.566	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3nc(C)no3)C2)C1	1831392168	BXGBKGKMPWMVGQ-KUHUBIRLSA-N	406.439	-0.585	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@@]2(C1)CN(C(=O)Cn1ccnc1)CCO2	1834386053	GJOMOPLDLVILED-XLKWYTADSA-N	418.498	-0.189	30	20	HBED	
CN[C@H](CC(=O)NC1CCN(C2CCN(C(=O)[C@@H](C)S)CC2)CC1)C(=O)O	1834739487	CJGZLFQBWUNQCI-IUODEOHRSA-N	400.545	-0.061	30	20	HBED	
C=C(C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CCC(=O)N1)CCO2)C(F)(F)F	1835312397	VVWZSMKCPOBFBV-WBMJQRKESA-N	405.373	-0.160	30	20	HBED	
CN1CC(C(=O)N2CCOC[C@@]3(CN(C(=O)/C=N/O[C@@H]4CCCCO4)CCO3)C2)C1	1837533385	ROYWVTBUODYDGI-QRKQOGHMSA-N	424.498	-0.467	30	20	HBED	
COC(=O)NCC(=O)N1CCO[C@@]2(COCCN(C(=O)C#Cc3ccccc3)C2)C1	1840319917	QPSFJAIMSKCWQO-OAQYLSRUSA-N	415.446	-0.150	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](C(=O)N1CC2(CCCN2C(=O)C#CC(=O)O)C1)C(C)(C)O	1846197472	SZSCPWNAVUVNPN-OAHLLOKOSA-N	423.466	-0.058	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1S(=O)(=O)c1cccc(S(N)(=O)=O)c1	465500463	RVXDFRWJIYQCIM-LBPRGKRZSA-N	422.492	-0.105	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)[C@@H]1CC(=O)N(CCN2CCOCC2)C1	520506816	JKIMEAUQNVYJDS-GOSISDBHSA-N	407.515	-0.758	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccnn2CC)c(=O)n1CCOCC	532799910	NIODFPDVLXQNBL-UHFFFAOYSA-N	401.492	-0.032	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@@H](C)S(C)(=O)=O)cc1	533621118	LIACAFJCPGNRQS-GFCCVEGCSA-N	417.509	-0.019	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCN(C(=O)C(=O)N3CCCC3)CC2)CC1	538098294	CVXRLGMGBGJWTJ-GOSISDBHSA-N	418.542	-0.555	30	20	HBED	
Cc1ccc(C(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)cc1S(=O)(=O)NCC#N	538530882	HFAMZLBMSLXJNK-ZDUSSCGKSA-N	414.509	-0.097	30	20	HBED	
N#Cc1ccsc1NC(=O)C(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1	550300978	AQDAPJIYPUSVKR-UHFFFAOYSA-N	403.420	-0.622	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2ccsc2Cl)c(=O)n1CC(N)=O	555377854	OLFUEAYFLHHISJ-UHFFFAOYSA-N	408.892	-0.108	30	20	HBED	
CC(C)C(=O)N[C@@H](CO)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	561115808	HZCOWTWLYYNVCQ-INIZCTEOSA-N	408.480	-0.476	30	20	HBED	
CC[C@@H](NC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1)C(=O)N1CCOCC1	571674735	ZMNNXPZILCUIKS-MRXNPFEDSA-N	414.466	-0.645	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)NC[C@H]2CCC[C@@]23NC(=O)NC3=O)cc1	589438311	FPYSKGYYTTXLKF-SJKOYZFVSA-N	405.436	-0.669	30	20	HBED	
COCCn1c(=C(C#N)C(=O)NC(C)C)sc(=Cc2c[nH]c(C(=O)OC)c2)c1=O	753360666	VLWVCVNSKDENOE-UHFFFAOYSA-N	418.475	-0.301	30	20	HBED	
C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2CC(=O)N1CCN(C(C)=O)CC1	1097880519	LIBRSZFULNBTQI-QQXKLLMISA-N	404.511	-0.010	30	20	HBED	
C=CCNC(=O)NC(=O)CN1[C@H]2CC[C@@H]1C[C@H]2NC(=O)[C@@H]1OC[C@@H]2COCC[C@@H]21	1110839505	KAYUECCQZGSYEA-ICELYOSQSA-N	406.483	-0.229	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(-c2nc(-c3cn(C)c(=O)n(C)c3=O)no2)cc1	1321247408	POUMYQQFHHYRRF-UHFFFAOYSA-N	401.404	-0.288	30	20	HBED	
Cc1nc(O)c(C#N)c(C)c1CCC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	1325269222	KWMRHQGUAZQVPD-SJORKVTESA-N	422.507	-0.178	30	20	HBED	
CN1CC[C@](O)(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CC[C@](F)(C#N)C2)C1	1618466671	NWKOXKYVZSDGKC-XOKHGSTOSA-N	412.491	-0.311	30	20	HBED	
COCCn1cc(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)cn1	1769871600	JPJGAPXZCZXDMS-HUUCEWRRSA-N	400.443	-0.151	30	20	HBED	
CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCO[C@H](C#N)C3)n2CC(F)(F)F)C1	1770349878	JEMHKRZRZYCSJP-GHMZBOCLSA-N	424.405	-0.098	30	20	HBED	
NC[C@H](N)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC1(O)CCCCC1)C2	1778000436	KMBHJIZSXPBOHQ-SQGPQFPESA-N	406.527	-0.515	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CC[C@]2(C1)CN(C(=O)CN1CCOC1=O)CCO2	1779099614	JJXPUYAVFVEPFV-JOFDYHQFSA-N	424.454	-0.203	30	20	HBED	
Cn1cc(C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)c(C(F)(F)F)n1	1783566890	MQSKVYWMOZJTRX-INIZCTEOSA-N	414.340	-0.030	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cnncc3C(=O)O)C[C@@H]21	1784484437	CQIQNPXABAVEHQ-OQUILHJVSA-N	416.434	-0.194	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCN3C(=O)C=CC3=O)[C@H]2C1	1784802143	JEIZFIJZGUTAFP-QAETUUGQSA-N	417.462	-0.681	30	20	HBED	
N#CC1(C(=O)N2CC[C@]3(CN(C(=O)CNCP(=O)(O)O)CCO3)C2)CCC1	1785365519	FDSDJUCEAUUKSV-INIZCTEOSA-N	400.372	-0.765	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](S)C(C)C)C2	1793310102	MMUKOWTVYINIRN-QMIVOQANSA-N	421.585	-0.142	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1c[nH]c(=O)cn1)C2	1795599578	XWABUPXDENXKLP-YWVIFJGQSA-N	402.455	-0.745	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)n1cccn1	1801381384	CDYRJQUSFKAUFY-PFEUXECLSA-N	401.467	-0.108	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)c2cc(O)nc(O)n2)[C@@H]1c1cccnc1	1808299733	HXNFJHVNAYBSGD-PXAZEXFGSA-N	411.374	-0.310	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCCC[C@H]1c1cc(NC(=O)CN(C)C(=O)C(=O)O)n[nH]1	1821713637	ORVMVEOZYUPZLU-OCCSQVGLSA-N	419.438	-0.017	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc(C)nc3)C2)C1	1831392008	YZVFFCHUZGMKMS-MGPUTAFESA-N	402.451	-0.107	30	20	HBED	
C=C(C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CNC(=O)C1)CCO2)C(F)(F)F	1839871492	JRIUIEBPEPTVDP-BLLLJJGKSA-N	405.373	-0.303	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840814541	OZUXATBBGCDFSC-QRWLVFNGSA-N	404.467	-0.173	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)OCC(=O)Nc2sccc2C#N)n(C)c1=O	16161494	NLYKXVCOORXITD-UHFFFAOYSA-N	416.419	-0.061	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1	409514481	QMBXNPKYEKEMRU-HNNXBMFYSA-N	424.545	-0.780	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(S(N)(=O)=O)CC2)cc1Br	433016760	UJSCBMQLMZZRFL-UHFFFAOYSA-N	409.287	-0.169	30	20	HBED	
Cc1nc(S(=O)(=O)NCC(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)cn1C	465117623	BTQMADNFCKGZQW-LBPRGKRZSA-N	418.483	-0.594	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)Nc1cnn(-c2ncccn2)c1	465422247	JESSYZPYUBOOEA-ZDUSSCGKSA-N	418.421	0.000	30	20	HBED	
Cn1c(=O)c2cc(C(=O)N3CCN(c4cc(C#N)ccn4)CC3)n(C)c2n(C)c1=O	516575697	ANEUIUVBVDLKRJ-UHFFFAOYSA-N	407.434	-0.195	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2cccc(-n3cccn3)c2)c(=O)n1C	532362495	QLRHTWQEWRLYPZ-UHFFFAOYSA-N	409.471	-0.102	30	20	HBED	
CN1CCC(C#N)(NC(=O)CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1	547456149	ZEFNZCCINQLDBQ-UHFFFAOYSA-N	407.496	-0.229	30	20	HBED	
C=CCSCCNC(=O)C(=O)N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1	552519997	CNOFRISVJBISFG-CQSZACIVSA-N	405.542	-0.325	30	20	HBED	
N#Cc1cccc(C2(NC(=O)C(=O)Nc3ccn(CC(=O)N4CCOCC4)n3)CC2)c1	560229018	BXIMXCMQZMJWMK-UHFFFAOYSA-N	422.445	0.358	30	20	HBED	
CC(C)NC(=O)CNS(=O)(=O)CCC(=O)N1CCN(c2cnccc2C#N)CC1	561429734	SMJLYLQTDZGCMB-UHFFFAOYSA-N	422.511	-0.564	30	20	HBED	
C[C@]1(C[C@@H]2CCCN2C(=O)CNS(=O)(=O)c2cccc(C#N)c2)NC(=O)NC1=O	574948551	GQKGFYUJRXGBGH-SCLBCKFNSA-N	419.463	-0.184	30	20	HBED	
C[C@@H](CC(=O)NC1CCN(CC(N)=O)CC1)/N=C1/NS(=O)(=O)c2ccccc21	742507362	CJNVVRAYKJCZCX-LBPRGKRZSA-N	407.496	-0.430	30	20	HBED	
CCN(CCC#N)C(=O)COC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C(N)=O)cc1	762940980	IKTBKKQZDLKBAY-GFCCVEGCSA-N	410.452	-0.242	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	783617644	GDWVIXDVMMYUTR-UHFFFAOYSA-N	405.454	-0.020	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)N2C[C@H](O)[C@H](O)C2)c1	784912150	PJUYAXPLEMHIAA-NITXUXBRSA-N	410.452	-0.998	30	20	HBED	
CC(C)n1nccc1C=c1sc(=C(C#N)C#N)n(CCNS(C)(=O)=O)c1=O	794626779	NWBNTGPHWYCPGI-UHFFFAOYSA-N	406.493	-0.737	30	20	HBED	
CCN(C[C@@H](C)C#N)C(=O)CN1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	920409866	KVVXMLRFFNXEAL-LSDHHAIUSA-N	420.557	-0.871	30	20	HBED	
O=C(C/N=C/c1ccco1)NC[C@@]12CCCO[C@@H]1CCN(C(=O)Cn1cnnn1)C2	1779442593	WAIYKYZIJBNQKT-ZTRQDIHKSA-N	415.454	-0.101	30	20	HBED	
C=CCOCCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)C[C@@H]21	1784489369	KZGBOSWTTSXHQO-VGWMRTNUSA-N	422.482	-0.453	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3ccnc4c3OCO4)[C@H]2C1	1789182620	MUHXAELKXMUZNX-UBHSHLNASA-N	401.375	-0.508	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3c[nH]c(=O)cn3)[C@H]2C1	1789294802	XHCMMRLKOLHPID-DZKIICNBSA-N	416.482	-0.355	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CNC(=O)C3)C[C@@H]21	1789891881	UEXUGYTZTHHHDD-VGWMRTNUSA-N	407.467	-0.388	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)[C@@H]1SC(=N)NC1=O)C2	1793355749	QAFCDSONEAJUDR-DEPYFDJDSA-N	424.523	-0.030	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccn2c(O)nnc12	1796285687	FUTBXIRLMWHHNR-HGTKMLMNSA-N	413.434	-0.324	30	20	HBED	
CC(=O)NC(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797740535	PIMUUVPFOOUVOX-APKMEKICSA-N	407.515	-0.038	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCNC(=O)C1)C2	1797818645	XHLNLKSXYNYXQI-HJSVRXIASA-N	422.482	-0.369	30	20	HBED	
C=C(C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](COC)NC(C)=O)C2)C(F)(F)F	1800551311	SBIFPSSMQIHQNT-XJFOESAGSA-N	407.389	-0.154	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H]3CCC(=O)NC3)CCO2)C1	1829946247	LUEDNLYQYBRKST-QOKNQOGYSA-N	413.540	-0.077	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@]2(COCCN(C(=O)CCN3CCOC3=O)C2)C1	1831213667	SXPZONPKDISPBD-FQEVSTJZSA-N	405.451	-0.302	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CSC(=N)N)CCO2)C1	1835504751	PBOHYCYPNMNWEK-SUMWQHHRSA-N	400.501	-0.339	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838740725	RADVTFPDUMDJBL-YJYMSZOUSA-N	403.439	-0.519	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@@]3(CN(C(=O)Cn4ccncc4=O)CCO3)C2)C1	1839661932	OZJXYZGLRWUJCO-HXUWFJFHSA-N	402.451	-0.334	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)c3nccnc3C(N)=O)C2)C1	1840168467	KFUAARUYEWRBCS-HXUWFJFHSA-N	415.450	-0.551	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)COc3ccc(O)nn3)C2)C1	1840169433	CXFAEUKJRMOIJW-FQEVSTJZSA-N	418.450	-0.179	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@@]2(CN(C(=O)COc3cccnn3)CCO2)C1	1840406554	DZEYASZHLLUQNA-LJQANCHMSA-N	403.439	-0.138	30	20	HBED	
N#Cc1ccc(CS(=O)(=O)CC(=O)N2CCN(C(=O)C(=O)NC3CC3)CC2)cc1	46045746	IKNGSHOIIIKYQJ-UHFFFAOYSA-N	418.475	-0.578	30	20	HBED	
CCN(C[C@@H](C)C#N)S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(N)=O	409476712	TWZPZJQSOXSQKS-HOCLYGCPSA-N	409.512	-0.095	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)CCO1	409590787	FHMVOSWFCBVSDC-NSHDSACASA-N	415.453	-0.117	30	20	HBED	
Cc1cccc(S(=O)(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c1C#N	441624610	RKEOXPWECWQGBF-UHFFFAOYSA-N	406.464	-0.442	30	20	HBED	
COC(=O)[C@@H]1CNC(=O)CN1CC(=O)N1CCN([C@H](C#N)c2cccs2)CC1	447916833	PUJZCQWUZSZTBR-KGLIPLIRSA-N	405.480	-0.570	30	20	HBED	
C=CCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)CN2CCOCC2)CC1	508462358	VOQCMLHJAIFNCD-UHFFFAOYSA-N	405.503	-0.417	30	20	HBED	
CCNS(=O)(=O)[C@@H]1CCN(CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)C1	537806343	FBVWSRYBGXOUGU-CQSZACIVSA-N	410.500	-0.483	30	20	HBED	
COCCC(=O)N1CCC(NC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	575100973	YUASWAPBNFCUDA-UHFFFAOYSA-N	408.480	-0.020	30	20	HBED	
C=CCn1c(O)nnc1S(=O)(=O)CC(=O)N(CCC(N)=O)Cc1ccccc1	671194551	AVTQKIXIUSGXOM-UHFFFAOYSA-N	407.452	-0.152	30	20	HBED	
C=CCN(CC=C)C(=O)[C@@H](C)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	920409220	WCLRFSQFBGEOBX-HZPDHXFCSA-N	419.569	-0.290	30	20	HBED	
CS(=O)(=O)CCn1c(=C(C#N)C#N)sc(=Cc2cnn(CC(F)F)c2)c1=O	1117735392	FOBHQOXZWDCYHK-UHFFFAOYSA-N	413.431	-0.557	30	20	HBED	
COC(=O)C[C@@H](O)CNC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	1150649778	SEINJXVALDAYEX-OAHLLOKOSA-N	409.464	-0.001	30	20	HBED	
CNS(=O)(=O)N1CCC(C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1	1329160388	BPAUQIGTFZRTKS-QGZVFWFLSA-N	419.507	-0.048	30	20	HBED	
CCc1nnc(N2CCN(c3cc(C#N)ccn3)CC2)n1CCNS(C)(=O)=O	1694741817	XFLOWAACXMSLFB-UHFFFAOYSA-N	404.500	-0.017	30	20	HBED	
N[C@@H](Cc1cccnc1)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782010122	KXYWIHNQDIYLCJ-CSODHUTKSA-N	414.462	-0.447	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)Cn3ccnc3C)C2)C1	1782770245	ONBQRFQIIMKMDO-FBQMEGEOSA-N	401.467	-0.120	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCC#N)[C@H]2C1	1786707273	FTEFSKNDDCSYRY-OWLYRPNTSA-N	416.482	-0.260	30	20	HBED	
C=CCC(F)(F)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN(C)C(=O)C(=O)O)C[C@@H]21	1790879768	YFWYRCLESMFJDB-AVGNSLFASA-N	417.409	-0.280	30	20	HBED	
O=C1CC[C@@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC2(O)CCCCC2)C3)N1	1795287577	KPOKGRYPNRFJPA-RCJHGTSTSA-N	403.479	-0.447	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1CCOCC1	1795468623	OXLRMZATJWYZOL-IZZQQSIFSA-N	421.542	-0.420	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)ON=C(C)C)C2	1797969120	YQNOYBMQERBFIA-RKOFLFEYSA-N	412.487	-0.472	30	20	HBED	
C=C1CC(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)Cn2cc(C)c(O)nc2=O)C1	1801967492	WHGAHTYNZRMMAC-SCAQPMJSSA-N	402.451	-0.187	30	20	HBED	
N#CC1(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2cc(=O)n4[nH]cnc4n2)C3)CCC1	1801980132	TWZQOFIJFYERHZ-JJLQDPRZSA-N	411.422	-0.685	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@]2(COCCN(C(=O)COc3ccc(O)nn3)C2)C1	1831221660	XLAMDVRBIXVCRD-HXUWFJFHSA-N	416.434	-0.569	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(=O)oc3)C2)C1	1831391621	STABWRAYABZSDH-MGPUTAFESA-N	404.419	-0.252	30	20	HBED	
N#CC1(C(=O)NC2CCN(C3CCN(C(=O)CN(CCO)CCO)CC3)CC2)CC1	1834604014	DLYAABYRRIJRRK-UHFFFAOYSA-N	421.542	-0.852	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CNC(=O)C3)C2)C1	1837403258	JAUWWVRPXHZFRQ-AUSJPIAWSA-N	409.483	-0.848	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@@]3(CN(C(=O)CCC(N)=O)CCO3)C2)c1	1839864729	LQBNJMUGJBZLSN-HXUWFJFHSA-N	400.435	-0.106	30	20	HBED	
Cc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)nc1C	1840041127	SEDMSNPASXWVQF-FQEVSTJZSA-N	401.419	-0.144	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](C)S)CCO2)C1	1840161545	SVSCZJHFTHGVIB-XNJGSVPQSA-N	402.517	-0.531	30	20	HBED	
C=CCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)[C@@H]3SC(=N)NC3=O)C2)C1	1840173159	FQXUQSKFIVDRSG-XAYKYTGQSA-N	410.496	-0.179	30	20	HBED	
CC(C)(C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)c1ccccn1	1840330122	LYSVBCZBKFBROU-OAQYLSRUSA-N	415.446	-0.096	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](C)n3cnnn3)CCO2)C1	1840479674	DNZDHJPOCBOTTQ-CZUORRHYSA-N	414.413	-0.098	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)C3(N4CCN(C)CC4)CC3)C2)C1	1840843474	RNBQFPFEVDUTNS-OAQYLSRUSA-N	418.538	-0.364	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)[C@H](O)NC(=O)OC(C)(C)C	1847262519	RVHXTHDQCDQXSN-KVRUJTASSA-N	422.482	-0.110	30	20	HBED	
CC1(C)C(NC(=O)Cn2cnc(C#N)n2)C(C)(C)C1NC(=O)Cn1cnc(C#N)n1	426886044	ICJXYBAJZRSCOW-UHFFFAOYSA-N	410.442	-0.651	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCCN1CCC[C@@H](C(N)=O)C1	481535202	OXLYTRSNPJJFHL-GOEBONIOSA-N	421.523	-0.071	30	20	HBED	
Cc1noc(C)c1S(=O)(=O)N1CCCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	589807044	DDDBQVHZCFBVDK-UHFFFAOYSA-N	422.467	-0.538	30	20	HBED	
CCN(CC(=O)NC(C)C)C(=O)COC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	769640825	KIWWRUJTYDGBFQ-UHFFFAOYSA-N	424.479	-0.247	30	20	HBED	
C/N=C(/NCCN1CCOCC1)NCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1	849065663	PVZHSECAJOMZHU-UHFFFAOYSA-N	412.535	-0.437	30	20	HBED	
N#CC1(NC(=O)COC(=O)[C@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)CCCCC1	914656518	UBTWJSKDUXXPED-KBPBESRZSA-N	411.480	-0.092	30	20	HBED	
N#C[C@H]1CN(c2nnc(CN3CCCC3=O)n2CCCN2CCOCC2)CCO1	1731186991	IIGXDCCSOAEZGU-INIZCTEOSA-N	403.487	-0.148	30	20	HBED	
CC(=O)NCCC(=O)N1CC[C@@]2(CN(C(=O)/C=N/O[C@H]3CCCCO3)CCO2)C1	1783188244	BWLYKULESVXVTE-YWNAFCPWSA-N	410.471	-0.129	30	20	HBED	
CC(=O)N1CCN(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CCC#N)C[C@@H]32)CC1	1788246057	VQNARFSONQHJRU-BZSNNMDCSA-N	405.499	-0.566	30	20	HBED	
N#CCc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CC[C@@H](N)C(N)=O)C3)cc1	1799641796	ODRBCPQEVBPCES-SFNKJDCFSA-N	413.478	-0.451	30	20	HBED	
N#CC1(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2cc(=O)nc4cccnn24)C3)CCC1	1801984933	RSIYIHROMLJIBB-ZSBFGKGUSA-N	422.445	-0.013	30	20	HBED	
CN[C@H](CC(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1)C(=O)O	1812878258	FUISKEVWBMTZGM-HBUWYVDXSA-N	402.407	-0.762	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812881599	WREBERPTVOKNKS-QIIPPGSGSA-N	415.450	-0.117	30	20	HBED	
CN(CC(=O)Nc1cc([C@H]2CCCCN2C(=O)C#CC(=O)O)[nH]n1)C(=O)C(=O)O	1821716936	ZCGHLMGCJUUBKF-LLVKDONJSA-N	405.367	-0.967	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cnn(C)c3)C2)C1	1831401589	CMQVUHXGROHRSE-JXFKEZNVSA-N	404.467	-0.543	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCOCC3)C2)C1	1832451998	ONOAFDFIWBFKAK-IBGZPJMESA-N	413.540	-0.306	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H](N)Cc4cccnc4)C3)C2)CC1	1835342308	QBGMFDUFLURRII-UWJYYQICSA-N	413.478	-0.288	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3cccn3)CCO2)C1	1836169552	JKDXJHHWXIQOLP-JXFKEZNVSA-N	406.483	-0.087	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCOC3)C2)C1	1837447823	ULGNYHMRYCWQKS-DWFIAKGDSA-N	408.499	-0.049	30	20	HBED	
CNC(=S)NCCC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1837461805	CEUZMNMSSSAWOA-IBGZPJMESA-N	408.524	-0.660	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)n1nc(C)ccc1=O)CCO2	1837659065	OJHPGQJKYCLISK-FQEVSTJZSA-N	402.451	-0.624	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H](N)CN)C3)C2)c1	1839452101	GRLRMWITVGIUDZ-FXAWDEMLSA-N	401.467	-0.777	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)CSc3ccncc3)C2)C1	1840041181	WVWSTQLRLMNMFQ-IBGZPJMESA-N	419.459	-0.282	30	20	HBED	
Cn1cccc1C(=O)C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1840482013	DYGSXIOTGRLIHV-HXUWFJFHSA-N	400.435	-0.032	30	20	HBED	
COc1ccc(C(=O)N2CCN(S(=O)(=O)N3CCO[C@@H](C#N)C3)CC2)cc1OC	409547230	CHVMGDBIGWBHJJ-HNNXBMFYSA-N	424.479	-0.069	30	20	HBED	
C=C[C@H](CO)NC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	426856160	KAGIUOYDISMAIS-DGCLKSJQSA-N	413.452	-0.967	30	20	HBED	
N#Cc1ncccc1S(=O)(=O)NCCC(=O)N1CCN(c2ncccn2)CC1	428242352	SNEOFDYFMPWEQC-UHFFFAOYSA-N	401.452	-0.240	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)Nc1cccc(OCC(N)=O)c1	465419730	GLFJGUACTKXSDB-CYBMUJFWSA-N	423.433	-0.112	30	20	HBED	
CS(=O)(=O)N1CCN(C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1	487512650	BKAOEHWQKKBIAM-INIZCTEOSA-N	405.480	-0.054	30	20	HBED	
N#C[C@H]1CN(CC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)CCO1	520698431	OOGJZYGADNHBBC-MAUKXSAKSA-N	400.435	-0.278	30	20	HBED	
Cc1ccc(F)c(C=c2sc(=C(C#N)C(=O)N3CCCC3)n(CC(N)=O)c2=O)c1	524196529	NSNGRFBFGGMNJW-UHFFFAOYSA-N	414.462	-0.032	30	20	HBED	
CN(C)CCNC(=O)Cn1cc(NC(=O)C(=O)NCC#Cc2cccc(F)c2)cn1	549332523	CIRXFDDDGBXIGX-UHFFFAOYSA-N	414.441	-0.194	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCC[C@@H](C(=O)N(C)C)C2)CC1	554133896	JCHRVYLEYOPIDC-HZPDHXFCSA-N	407.515	-0.804	30	20	HBED	
COCCN1CN(C(=O)C(=O)Nc2ccn(-c3cccc(F)c3C#N)n2)CC1=O	576770950	RODRAESGFLKAQN-UHFFFAOYSA-N	400.370	0.096	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cc(NC(C)=O)ccc2OC)CC1	728589411	FPXWOGDNBRWIIX-UHFFFAOYSA-N	408.480	-0.291	30	20	HBED	
C#CCNC(=O)c1ccc(N2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)nc1	732912281	NUVGOMHIRUCNDF-HZPDHXFCSA-N	421.523	-0.079	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(Cc2nnc3n(C)c(=O)c4ccccc4n23)CC1	761033186	UCQXXWCHPGCEHQ-UHFFFAOYSA-N	415.479	-0.834	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cccc(OCCN(C)C)c1	771890082	NKVYCDKFQPNUIL-UHFFFAOYSA-N	423.495	-0.273	30	20	HBED	
C=CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1c(OC)ccc(S(N)(=O)=O)c1OC	775917143	WVQUYCYNDHWHJB-SECBINFHSA-N	415.424	-0.092	30	20	HBED	
N#Cc1cc(S(N)(=O)=O)ccc1N1CCN(CC(=O)Nc2nncs2)CC1	779599478	PPBBFGUTVBCHRY-UHFFFAOYSA-N	407.481	-0.182	30	20	HBED	
COC(=O)[C@H](CSCC(=O)N1CCN(c2oc(C)nc2C#N)CC1)NC(C)=O	790001054	FCJJFSBZTVRJAF-AWEZNQCLSA-N	409.468	-0.086	30	20	HBED	
Cc1c(Br)c(C)n(NC(=O)Cn2ccc(=O)n(C)c2=O)c(=O)c1C#N	791170937	ITMABGRIIYMZNL-UHFFFAOYSA-N	408.212	-0.270	30	20	HBED	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)NCCNc1ccc(C#N)cn1	812874335	BPYOHIJBPSOTIT-AWEZNQCLSA-N	408.484	-0.300	30	20	HBED	
C=C[C@@H](O)C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1	814543529	BBDXXCCWZGZWCV-MRXNPFEDSA-N	410.448	-0.188	30	20	HBED	
CN(C(=O)COC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)C1(C#N)CCCCC1	825380709	RWYXDXXRQDFHQW-UHFFFAOYSA-N	416.438	-0.338	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)NCCNC(=O)c1ccc(O)cc1	917207176	NXGRDJODNLDTPT-UHFFFAOYSA-N	402.432	-0.023	30	20	HBED	
C=C(C)CN(CC)C(=O)CN1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	920409058	QIVYLFHFGRYJHX-HNNXBMFYSA-N	407.558	-0.455	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1CC(=O)NCC(F)F	1611686651	JXPWDNDNOZYSQT-YMTOWFKASA-N	423.421	-0.288	30	20	HBED	
CN(CCN(C)S(=O)(=O)N1CCO[C@@H](C#N)C1)c1ccc(S(N)(=O)=O)cc1	1669430706	NBQKWGRXIAAVOP-AWEZNQCLSA-N	417.513	-0.829	30	20	HBED	
C[C@@H](CC#N)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC(=O)N1CCOCC1	1761363210	LNSOUFKIWKJLNT-UONOGXRCSA-N	410.500	-0.223	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@@]2(CCN(C(=O)c3cc(C#N)c[nH]3)C2)C1)N1CCN(C)CC1	1780334505	WXNLPONPWDCTTH-HRAATJIYSA-N	414.510	-0.034	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(CN(C(=O)Cn3ccncc3=O)CCO2)C1	1781271129	AGOUOBVQOHAOLY-HXUWFJFHSA-N	418.450	-0.417	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H](C)S)C1	1782181920	BPCHPSBLWBXLML-ALYFQZSWSA-N	403.501	-0.117	30	20	HBED	
COc1ccc([C@H](O)C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)cc1	1783556286	PLACFMKQJBRNDG-AZUAARDMSA-N	402.403	-0.354	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H](C)[C@@H]1SC(=N)NC1=O)CCO2	1783896115	XUYFLLHUWHFZNJ-YPIXOSSWSA-N	400.526	-0.063	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCC#N)[C@H]2C1	1786700966	AKTJKBUTVNOJFW-AJNGGQMLSA-N	400.501	-0.402	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc4n(n3)CCCO4)C[C@@H]21	1791076944	QWGYPWNDPKTIIS-YDHLFZDLSA-N	402.407	-0.653	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)n1ccnn1)C2	1792490035	GIQWPKGSODASCU-PYUXSEGLSA-N	402.455	-0.713	30	20	HBED	
NC[C@H](N)C(=O)N[C@@H]1CCc2nc(NC(=O)/C=N/O[C@@H]3CCCCO3)sc2C1	1819898467	KVJVBGAKVCUIKP-AKCCRLQGSA-N	410.500	-0.130	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCCOC3)C2)C1	1829773257	FPKCZPDSMJEZJT-CGYSWORWSA-N	421.494	-0.272	30	20	HBED	
CC(C)[C@H](O)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1830864364	REKYZRKMCQTYFW-OXJNMPFZSA-N	410.515	-0.258	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCCC3=O)C2)C1	1831391211	KCKQPRSMNDNYCH-OXQOHEQNSA-N	407.467	-0.897	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(CN(C(=O)Cc4ncccn4)CCO3)C2)c1	1833168242	ZWHWIPFTIRMBEI-FQEVSTJZSA-N	410.434	-0.011	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnc(OC)cn3)CCO2)C1	1834524731	LHXQGGFKCIOAFU-QRWLVFNGSA-N	418.450	-0.407	30	20	HBED	
C=C(C(=O)N1CCOC[C@]2(CN(C(=O)CS(C)(=O)=O)CCO2)C1)C(F)(F)F	1835257575	AALAFNQYMTYAGF-AWEZNQCLSA-N	414.402	-0.394	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)c4nc[nH]c4[N+](=O)[O-])C3)C2)CC1	1835342226	NPQPWVLOSLAGDJ-KRWDZBQOSA-N	404.383	-0.308	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CS(C)(=O)=O)C2)C1	1839223653	CAFAOJADAAABLM-YOEHRIQHSA-N	419.500	-0.712	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CNc4ccccc43)C2)C1	1840041877	MJSBIXQWXOAODJ-IIBYNOLFSA-N	413.430	-0.260	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H]3CCNC(=O)C3)CCO2)C1	1840232124	NWYQZHFWNXPJHY-GUXCAODWSA-N	424.498	-0.230	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2)n1cnnn1	1840815827	IUSGUSLBQCPWPI-KBXCAEBGSA-N	403.443	-0.616	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CC2(CCCN2C(=O)CNCP(=O)(O)O)C1	1842874296	VZJBZZNOTVEWJH-UPAIAECRSA-N	418.387	-0.556	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC2(CCCN2C(=O)c2cc(=O)n3[nH]cnc3n2)C1	1843008520	RJKAMXOATDIJQX-UHFFFAOYSA-N	412.454	-0.484	30	20	HBED	
C[C@H](NS(C)(=O)=O)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	47827838	XLAIQHDVPFRHEN-LBPRGKRZSA-N	400.482	-0.671	30	20	HBED	
CCOC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1	428059346	IADDWODVDQHNDW-UPJWGTAASA-N	424.479	-0.202	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CCC[C@@H]1CS(N)(=O)=O	440384905	QHXMCMGCZBZHSJ-CYBMUJFWSA-N	417.451	-0.335	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@@H]1CCN(c2cnn(C)c2)C1=O	482222148	FYFLSEDOTCIQGK-BLLLJJGKSA-N	416.463	-0.120	30	20	HBED	
C=CCNC(=O)NC(=O)CN(CCO)c1c(O)nc(=O)n(Cc2ccccc2)c1N	532665706	HPDOKYAHOUIUKI-UHFFFAOYSA-N	416.438	-0.610	30	20	HBED	
N#Cc1cc([N+](=O)[O-])c(N2CC[C@H](CO)[C@H](O)C2)cc1N1CC[C@H](CO)[C@H](O)C1	570094682	GXCXKYBPVKYZJE-YTFOQLDISA-N	406.439	-0.175	30	20	HBED	
CC(C)CNC(=O)C(C#N)=c1sc(=Cc2ccc(F)c(F)c2)c(=O)n1CC(N)=O	608911508	HJCFBEGIRXDTAU-UHFFFAOYSA-N	420.441	-0.051	30	20	HBED	
C#CCN1CCN(C(=O)CN2CCN(S(=O)(=O)CCOC(C)C)CC2)CC1	748825480	WVTJCXRGUGEUFA-UHFFFAOYSA-N	400.545	-0.864	30	20	HBED	
COc1cc(C#N)ccc1S(=O)(=O)NC(=O)/C=C\c1cn(C)c(=O)n(C)c1=O	766990030	FKCQQWCSGHUKMB-ALCCZGGFSA-N	404.404	-0.517	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2cncs2)c(=O)n1CCOC	767879663	IUAJYGHKABCULR-UHFFFAOYSA-N	408.505	-0.332	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)NC2COCCOC2)cc1	815698803	BICLGIYHVDAXIY-LTGZKZEYSA-N	424.479	-0.031	30	20	HBED	
CN1CCC(CNC(=O)CCn2cc(C#N)c(O)nc2=O)(N2CCOCC2)CC1	1642798699	ZMBHUGOLVXMJMD-UHFFFAOYSA-N	404.471	-0.877	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3CNC(=O)O3)[C@H]2C1	1784574924	FVMYFIUELLTFKG-AJNGGQMLSA-N	407.471	-0.644	30	20	HBED	
CC(=O)Nc1cccc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)n1	1791074398	YZEMEVKSJAQAER-DZKIICNBSA-N	414.418	-0.279	30	20	HBED	
CC(C)(C)OC(=O)NCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1	1791077649	BYIXVNNBXKUZTO-IHRRRGAJSA-N	409.439	-0.421	30	20	HBED	
Cn1ncc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)c1C(F)(F)F	1794276263	OAULKXUFIAHUAS-WDAIWFPHSA-N	414.340	-0.270	30	20	HBED	
NC(=O)c1nccnc1C(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1811189190	RMRJBPPXXRUBMX-SCLBCKFNSA-N	422.401	-0.622	30	20	HBED	
CC(=O)NCC(=O)N1CCC(N2CCC(NC(=O)C(C)(C)NCCC#N)CC2)CC1	1834716969	CWFWPCCDHHZIET-UHFFFAOYSA-N	420.558	-0.024	30	20	HBED	
COc1ccc(CC(=O)N2CCOC[C@]3(CN(C(=O)CN)CCO3)C2)c(C#N)c1	1835551085	ADSIYXTXKNIGFY-HXUWFJFHSA-N	402.451	-0.476	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)c3c[nH]c(=O)cn3)CC2)CC1	1836137990	YYMFSPPJZZDHSV-HNNXBMFYSA-N	415.494	-0.007	30	20	HBED	
CCC(=O)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/O[C@H]3CCCCO3)CCO2)C1	1837530915	TZBXWYOMQNXFTF-QUOJIARXSA-N	411.455	-0.049	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@]2(COCCN(C(=O)C3CC(O)C3)C2)C1	1837560537	ROIRBGMTQDRQQA-SSYURTPZSA-N	405.451	-0.074	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)n3cncn3)CCO2)C1	1840415661	LICBOHIJTXIYNH-FCEWJHQRSA-N	407.471	-0.113	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)[C@@H](C)N1CCN(C)CC1)C2	1841055190	FJDMQMWQVDPEBX-JTGQJZMRSA-N	403.527	-0.316	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCC(=O)Nc2cc(OC)cc(OC)c2)C1=O	427048831	JGYNWVBVOWUISJ-UHFFFAOYSA-N	404.379	-0.265	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1	510061849	WLPUQASWGYIQAO-NSHDSACASA-N	405.458	-0.059	30	20	HBED	
CNS(=O)(=O)[C@H]1CCCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1	582517443	OJEVMMAZWKNJFL-AWEZNQCLSA-N	400.482	-0.623	30	20	HBED	
Cc1cc(C)c(C)c(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)NCC(=O)NCC#N)c1C	588077005	KROQZFQDVTZIHR-HOTGVXAUSA-N	422.507	-0.200	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CC[C@@](F)(CO)C2)CC1	619815792	GNZXUWQGOHKXGW-SFHVURJKSA-N	410.471	-0.203	30	20	HBED	
O=C(Cn1ccc(C=NO)nc1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	736302003	FTAYOWCLGYPKOR-UHFFFAOYSA-N	421.435	-0.289	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@H](C)C(=O)N2CCC[C@H](C(=O)OCC)C2)CC1	761033712	ZJZTVPSEZCBOBO-CVEARBPZSA-N	414.528	-0.738	30	20	HBED	
CN1CCN(c2ccc(CNC(=O)C(=O)NCCNc3ccc(C#N)cn3)cn2)CC1	786138777	XLEOEDAEWZCCCI-UHFFFAOYSA-N	422.493	-0.055	30	20	HBED	
N#CCCN(C(=O)CN1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1)c1ccccc1	1320120333	SFARGYBOIAYWOZ-QZTJIDSGSA-N	406.508	-0.291	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1CCNC(=O)C1CC1	1741925730	KAGMAAAVHQRRER-MEDUHNTESA-N	413.479	-0.144	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC[C@@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1778784943	BROQITFELGEGPV-YSWKSISOSA-N	422.438	-0.407	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)[C@H]3ON=C(c4ccccc4)O3)C2)C1	1778874056	GJCDCGKHTPQAKO-UXHICEINSA-N	413.386	-0.361	30	20	HBED	
O=C1CC[C@H](C(=O)N2CCO[C@@]3(CCN(C(=O)/C=N/O[C@@H]4CCCCO4)C3)C2)CN1	1779098597	KIYOFXWIAZESIP-QDRCOHDUSA-N	422.482	-0.129	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)c3ccc(OCCCO)cc3)C2)C1	1780127159	YPIAXTARQJJXAL-NRFANRHFSA-N	416.430	-0.021	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@]3(CN(C(=O)c4cc5n(n4)CCNC5=O)CCO3)C2)c1	1780333021	OBBDGCYFJGHVKH-HXUWFJFHSA-N	423.433	-0.416	30	20	HBED	
COC(=O)c1ccc(C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)cn1	1783561954	SAEUPANUTFYUGD-IBGZPJMESA-N	401.375	-0.600	30	20	HBED	
O=C(Cn1cncn1)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@H]3CCCCO3)C[C@@H]21	1787088037	ZWJJGPWUUPFKIJ-VSJWKFEPSA-N	420.470	-0.213	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3c[nH]c(=O)cn3)C[C@@H]21	1788573052	OBQWWCJZCYATMU-SDADXPQNSA-N	404.467	-0.064	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cn3ccncc3=O)[C@H]2C1	1790580293	ZNQCYFREIMDEAA-QAETUUGQSA-N	402.451	-0.739	30	20	HBED	
N#Cc1ccccc1OCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COCCO)C2	1801991670	DIUWBKAJEJVBFD-CWPLJXCYSA-N	403.435	-0.464	30	20	HBED	
N#CC1(C(=O)N2CC[C@@H](CNC(=O)CN3CC(=O)NC3=O)[C@@H]2c2cccnc2)CC1	1804186262	JKDTXTYWSBSCLS-YOEHRIQHSA-N	410.434	-0.057	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3n[nH]cc3[N+](=O)[O-])C2)C1	1831396691	PTPQLLPITYKOJV-UGSOOPFHSA-N	421.410	-0.574	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)n3cnnn3)C2)C1	1831413571	ARAFVBDKAPAAFD-VQIMIIECSA-N	422.486	-0.327	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CS(C)(=O)=O)CCO2	1835251442	PFLLKUMAYKMDPX-MRXNPFEDSA-N	406.526	-0.593	30	20	HBED	
O=C(/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3CC3)C2)C1)NC1CC1	1837247009	KSWVOOYAFDVPTF-LHFJYWTJSA-N	401.463	-0.309	30	20	HBED	
C[C@@H](CN)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1	1837489469	IGNVYPWDHLKUOF-LAUBAEHRSA-N	407.511	-0.264	30	20	HBED	
C=CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CNC(=O)c1cc(C)on1)CCO2	1837549966	GSVIHQCKDIAKCG-LJQANCHMSA-N	406.439	-0.255	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)C[C@H](NC)C(=O)O)C2)C1)C(F)(F)F	1839892254	BHLHIXBOEWISBF-BLLLJJGKSA-N	423.388	-0.376	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CSc3nc[nH]n3)CCO2)C1	1840378676	GHFFUOAYLUZHLE-KDOFPFPSSA-N	423.495	-0.609	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CCO2)C1	1840608319	RYUJEWRLFDQEHJ-CPDVXQFNSA-N	408.495	-0.092	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)CN2CC(=O)NC2=O)c1	1848067704	OOUWITFDXAGODR-HOTGVXAUSA-N	411.418	-0.066	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)NCCNS(=O)(=O)NC(C)C	429600947	JPSBJKSHQRRIEB-UHFFFAOYSA-N	406.472	0.401	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NC(N)=O)CC2)cc1	467599282	HRMBUZXBSBFXKG-UHFFFAOYSA-N	407.452	-0.340	30	20	HBED	
COCC(=O)N1CCC(NC(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	480500962	PUDBDWUIFYWMEN-ZDUSSCGKSA-N	408.480	-0.021	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CC(C)C	502008566	ITZFYLQZCKNUJM-UHFFFAOYSA-N	403.508	-0.045	30	20	HBED	
Cc1nc(S(=O)(=O)N2CCN(S(=O)(=O)N(C)[C@@H](C)CC#N)CC2)cn1C	509187482	PPQUZOYEURYGRO-LBPRGKRZSA-N	404.518	-0.486	30	20	HBED	
CC[C@@H](C)NC(=O)CCNC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1	560289641	WVEZDUGNJMZGJR-CYBMUJFWSA-N	403.487	-0.330	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)CC1	728535655	BZEFRRJKCLDKKH-YWZLYKJASA-N	403.483	-0.619	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCC2CCN(S(=O)(=O)C(F)F)CC2)C1=O	732944081	HBLRUONHQMENRU-UHFFFAOYSA-N	422.410	-0.656	30	20	HBED	
C[C@H](CC(=O)NS(=O)(=O)C[C@H]1CCOC1)/N=C1/NS(=O)(=O)c2ccccc21	762127855	HYYNAKADADHACA-NEPJUHHUSA-N	415.493	-0.014	30	20	HBED	
CC(C)C[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CCN(C(=O)CO)CC1	778402236	MVKWOTDVQKOSOX-OAHLLOKOSA-N	422.507	-0.197	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCC(n3ccc([N+](=O)[O-])n3)CC2)c1=O	782872845	WCANXUGMVJSBLD-UHFFFAOYSA-N	417.426	-0.057	30	20	HBED	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCC(=O)NCC(=O)OC	804945821	SBIUWDFIJCLGAX-FQEVSTJZSA-N	415.402	-0.016	30	20	HBED	
N#C[C@@H]1CN(C(=O)C(=O)Nc2cccc(CN3CCNC(=O)C3)c2)CCN1C1CC1	812966662	UQUFQGUAQLDVDN-GOSISDBHSA-N	410.478	-0.244	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)NCc2ccc(S(C)(=O)=O)cc2)CC1	1118302751	HMSDAPBCVGOISY-UHFFFAOYSA-N	406.508	-0.927	30	20	HBED	
O=C1C=CC=N/C1=C(\O)NCCNC(=O)N1CCN(C(=O)N2CCOCC2)CC1	1318517323	PRBHZOFKQVYMAC-NXVVXOECSA-N	406.443	-0.708	30	20	HBED	
CN(CCC#N)S(=O)(=O)N1CCN(S(=O)(=O)NCc2ccccc2)CC1	1664285152	TVPVMRZDUKSWNQ-UHFFFAOYSA-N	401.514	-0.271	30	20	HBED	
CN(CCNS(C)(=O)=O)c1nnc(-c2cccc(C#N)c2)n1Cc1ncn(C)n1	1768943572	RCPCOQIDTDWODN-UHFFFAOYSA-N	415.483	-0.021	30	20	HBED	
CC[C@@H](NC(N)=O)C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1779063027	NENJRNIOQHFXCI-IIBYNOLFSA-N	420.510	-0.038	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3ccnn3)C[C@@H]21	1783531033	HXIGFNPLNKOXMT-YBVPMBIDSA-N	402.455	-0.884	30	20	HBED	
N#CCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3n[nH]c4c3CS(=O)(=O)C4)C[C@@H]21	1786702299	QJHKKBADKDUPRJ-HUBLWGQQSA-N	421.479	-0.265	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H]3CC[C@H]4CCC(=O)N4C3)[C@H]2C1	1789772413	RKGSMINMWUCGQZ-WOYTXXSLSA-N	417.462	-0.545	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1CC(=O)NC1=O	1794084561	XTGVEDVQNBLBPP-GJLBMKCESA-N	403.439	-0.965	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@@H](CNC(=O)CN2C(=O)CNC2=O)[C@H]1c1cccnc1	1804094695	LBJGEFCGGDAUMD-DETPVDSQSA-N	405.480	-0.043	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@H]1CCc2nc(NC(=O)[C@@H](O)N3CCOCC3)sc2C1	1819875955	CRBGLXRRHKTNDV-FHSNZYRGSA-N	422.507	-0.256	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3nnc(C)s3)C2)C1	1831393752	PLNQKRDEHDKVHW-AUUYWEPGSA-N	422.507	-0.116	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cc(C)cn3)C2)C1	1831394174	YPEXLQDVRTYLMY-FXAWDEMLSA-N	404.467	-0.314	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)NC(=O)C=C)C2)C1	1831427278	SVVDCRCUDYUDSP-JXXFODFXSA-N	409.483	-0.275	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)COc3cccnn3)C2)C1	1831438413	QMIFAWGNMYBNPB-OXQOHEQNSA-N	420.466	-0.097	30	20	HBED	
CN1N=C(C(=O)N2CCOC[C@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)CCC1=O	1835338605	NCTKHSCQPHZNKZ-IBGZPJMESA-N	403.439	-0.645	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)Cc4ncccn4)C3)C2)c1	1838732380	NGRINTTVFJGBAH-FQEVSTJZSA-N	410.434	-0.011	30	20	HBED	
CCN(CC)C[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1839679721	ODYLSEFBCRKQSA-OXJNMPFZSA-N	409.483	-0.491	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CNC(=O)C1)CCO2	1839873418	WNOMTACHRDFYLW-FOIQADDNSA-N	423.466	-0.912	30	20	HBED	
CC(=O)O[C@H](C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)C(C)C	1840042407	TZNYUPDQSTXFQK-HKUYNNGSSA-N	410.423	-0.882	30	20	HBED	
N#Cc1cc(F)ccc1S(=O)(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1	443018709	BYKAZCGLCQEMSF-UHFFFAOYSA-N	408.411	-0.321	30	20	HBED	
CCN1CCN(C(=O)Cc2ccc(NC(=O)C(=O)NCC(=O)NCC#N)cc2)CC1	508994528	DMWHHPVYBPJIFL-UHFFFAOYSA-N	414.466	-0.912	30	20	HBED	
CC(C)(C)NS(=O)(=O)CCNC(=O)C(=O)Nc1cnn(-c2ncccc2C#N)c1	545892879	NWKKDUHQWDIYAW-UHFFFAOYSA-N	419.467	-0.088	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)NCCOCCS(N)(=O)=O)cc1	554134586	WWADNUJELZIZDX-UHFFFAOYSA-N	420.513	-0.080	30	20	HBED	
N#Cc1cc(CN2CCOCC2)cn(CC(=O)N2CCN(C(=O)C3CC3)CC2)c1=O	555871295	KIXNNPVXHNRYFK-UHFFFAOYSA-N	413.478	-0.367	30	20	HBED	
CC[C@H](C(=O)OC)N1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	589521124	HNIXUWOVHPPBOQ-MRXNPFEDSA-N	408.480	-0.068	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccco2)c1=O	758082807	IMMWPALYYSPNIQ-UHFFFAOYSA-N	412.471	-0.913	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)[C@H]2CCCN(C(=O)C3CCCC3)C2)CC1	781529009	QBHIXHAHYOZFMP-SFHVURJKSA-N	424.567	-0.136	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)NCc1cccc(S(=O)(=O)NCCOC)c1)[C@H]1CCCO1	806208602	WYTUMDXMPLQSDF-IAGOWNOFSA-N	423.491	-0.476	30	20	HBED	
CNS(=O)(=O)CCn1c(-c2cccc(C#N)c2)nnc1N1CCS(=O)CC1	1729741881	MGRBMKYVRXHPMN-UHFFFAOYSA-N	408.509	-0.065	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)c3cc(-n4ccnc4)ccn3)C2)C1	1780392413	VNYDPTKWAZCHTJ-FQEVSTJZSA-N	409.402	-0.201	30	20	HBED	
C=C(C(=O)N1CC[C@]2(C1)CN(C(=O)[C@H](O)NC(=O)OCC)CCO2)C(F)(F)F	1783207544	MRYBXQQVTJMTOT-NHYWBVRUSA-N	409.361	-0.001	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCO[C@]2(CCN(C(=O)COc3ccccc3C#N)C2)C1	1785379802	UNAHMAKRQSLKRD-QRWLVFNGSA-N	400.435	-0.099	30	20	HBED	
Cn1cnc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)/C=N/O[C@H]4CCCCO4)C[C@@H]32)n1	1785874827	QCEFKHXDBCFUGT-XJPXHLQISA-N	420.470	-0.063	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3C(=O)C=CC3=O)[C@H]2C1	1791395376	OIJHXCSXRKUTCO-VGWMRTNUSA-N	419.478	-0.536	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](S)C(C)C	1793384439	ZTUMBDDRKZGQBZ-YIDVYQOGSA-N	401.529	-0.319	30	20	HBED	
C[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)[C@@H]1SC(=N)NC1=O	1796430474	WNHMCHZFVVALNA-UQPICLANSA-N	400.526	-0.303	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=C\C(=O)NC1CC1)C2	1799304107	MPUSAIKHKVCLSN-BBVDOIIUSA-N	419.478	-0.080	30	20	HBED	
C=CCC(F)(F)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](O)NC(=O)OCC)C2	1800547038	SCFNGPQIMWRGSO-RNJOBUHISA-N	405.398	-0.148	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CC[C@H]3CCC(=O)N3C1)C2	1800778536	GYHBFPQOHBJDQZ-GUAITYKCSA-N	403.435	-0.935	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1CCN(C(=O)CN2CCNC2=N)[C@H]1c1cccnc1	1803542505	GNNMXPAFDLTOOJ-AYBZRNKSSA-N	412.494	-0.034	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CNC(=O)N(C)C)CCO2)C1	1830039527	ZTHXCIZJKBOCKN-QAPCUYQASA-N	416.544	-0.332	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc(OC)cn3)C2)C1	1831391351	NVNIQBWOZVVMJF-QRWLVFNGSA-N	418.450	-0.407	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)OC)C2)C1	1832462618	QJKGZQQDDWGFJL-QGZVFWFLSA-N	401.485	-0.282	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3noc(C)n3)CCO2)C1	1832919956	AYUIYFXRHSKMAU-KUHUBIRLSA-N	406.439	-0.585	30	20	HBED	
Cn1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)/C=N/N4CCCCC4)C3)C2)n1	1834246833	LTJHSBROFOZTTG-DZSVRRGNSA-N	418.498	-0.038	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(C)on1)CCO2	1834344009	ZCZKLWNSDWIUID-BBIZLLLXSA-N	418.450	-0.089	30	20	HBED	
C=C(C(=O)N1CCOC[C@@]2(CN(C(=O)CC[C@@H](N)C(N)=O)CCO2)C1)C(F)(F)F	1835749270	GGPSKJLNHRDHOX-MLGOLLRUSA-N	422.404	-0.846	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc[n+]([O-])c3)C2)C1	1837395167	RLKFIDSECXIREB-UWJYYQICSA-N	419.478	-0.037	30	20	HBED	
CC(C)[C@H](O)C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837440074	BOFNVSSNASQRLS-UAOQYHQXSA-N	410.515	-0.069	30	20	HBED	
CSc1ncccc1C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1838287837	YOTQAPXDGHRTNM-IBGZPJMESA-N	419.459	-0.039	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C(=O)OCC)CC1)CCO2	1839759861	OSWJVRPNXSZKDM-OXJNMPFZSA-N	422.478	-0.176	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3C(=O)CNC3=O)C2)C1	1839839357	YUVLIOUORFEQGD-AUUYWEPGSA-N	408.455	-0.793	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnncc3C(=O)O)C2)C1	1840162263	QTDIDKRVIJBUJG-PIGZYNQJSA-N	410.452	-0.437	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cccc(=O)n3O)C2)C1	1840166889	JSFCQOWVQBQPCM-HXUWFJFHSA-N	403.435	-0.041	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H]4CCC(=O)NC4)C3)C2)CCC1	1840811748	VZPLKAQHSSLHML-FOIQADDNSA-N	404.467	-0.337	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](CCN)C(=O)N1CC2(CCCN2C(=O)C#CC(=O)O)C1	1846195105	BWAZOQLNMNBNRH-CYBMUJFWSA-N	408.455	-0.480	30	20	HBED	
C=CCC(=O)N1CCCC12CN(C(=O)Cn1cnc3c1c(=O)n(C)c(=O)n3C)C2	1846375902	JYADVTGUJHWRKG-UHFFFAOYSA-N	400.439	-0.787	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2cccc(C(=O)OC)c2)c1=O	25521956	CSRYDFZSKGRDSD-UHFFFAOYSA-N	400.391	-0.031	30	20	HBED	
CN(C)C(=O)Cn1cc(NC(=O)C(=O)N2CCN(c3ncccc3C#N)CC2)cn1	465333294	XPYFMFGNCVJJFF-UHFFFAOYSA-N	410.438	-0.475	30	20	HBED	
Cn1cc(N2CC[C@@H](NC(=O)C(=O)N3CCN(c4ccc(C#N)cn4)CC3)C2=O)cn1	504571750	YGOFNIULCWRKOM-MRXNPFEDSA-N	422.449	-0.743	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(OC)c(S(=O)(=O)N(C)C)c2)C1=O	504687539	SJALEVDGWNAVNE-UHFFFAOYSA-N	424.435	-0.139	30	20	HBED	
CN(CC(=O)NC[C@H](CO)Cc1cnn(C)c1)S(=O)(=O)c1ccc(C#N)cc1	579268011	RWWSPLUAXBEQMB-MRXNPFEDSA-N	405.480	-0.120	30	20	HBED	
CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)NCC1CN(S(C)(=O)=O)C1	589136050	ZSWWUYCQVWXMNI-UHFFFAOYSA-N	421.523	-0.544	30	20	HBED	
C#CCOc1ccccc1CNC(=O)C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C	734220595	FTXBONWMADHBSX-UHFFFAOYSA-N	421.413	-0.101	30	20	HBED	
CC(=O)N1CCN(C(=O)COC(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	767677805	BBRLXEQRLGFQKN-CYBMUJFWSA-N	422.463	-0.541	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CNC(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1	782659500	ZFWZIKLWMJOBQU-UHFFFAOYSA-N	415.450	-0.083	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)O[C@H]1CCN(c3ccc(C#N)cc3)C1=O)c(=O)n2C	812598297	BIBMYRIGWGLEOQ-AWEZNQCLSA-N	422.401	-0.346	30	20	HBED	
C[C@H](NC(=O)COC(=O)CCN/C(O)=C1/N=CC=CC1=O)C(=O)N1CCCCC1	1252074294	QNGLSMVYUZLMSE-FKEVTRRJSA-N	406.439	-0.037	30	20	HBED	
CNS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1554505382	OWUDCHKVBFESNR-AWEZNQCLSA-N	417.499	-0.539	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cc3n(n1)CCCO3)C2	1782010056	BOKBQRHCNZMJKY-FOIQADDNSA-N	416.434	-0.119	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1cc(-n3ccnc3)ccn1)CCO2	1783567321	VGDWSAPNEVYWFX-HXUWFJFHSA-N	409.402	-0.201	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCS(C)(=O)=O)C[C@@H]21	1788577329	MEKNBWNOJNZOBK-VGWMRTNUSA-N	416.540	-0.026	30	20	HBED	
N#Cc1ccc(F)c(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)Cn4cnnn4)C[C@@H]32)c1	1790224405	FPVCOOFIKYQIQK-QRTARXTBSA-N	413.413	-0.023	30	20	HBED	
C=C1CC(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CN2CCS(=O)(=O)CC2)C1	1793835685	UMUXGFDIOBOUOH-ALXJQNPVSA-N	411.524	-0.727	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1cc([N+](=O)[O-])cn1	1794000587	FGKNIGSNOXDLQU-VWPFQQQWSA-N	405.411	-0.581	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1ccncc1=O)C2	1795601269	ZNDHCQQWJDXYJN-JLVBRIDZSA-N	416.482	-0.885	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(=O)nc2sccn12	1798413962	ACVNRYHSDRTYNZ-CULMDFNYSA-N	416.415	-0.953	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@H](CNC(=O)CCN2CCOCC2)[C@@H]1c1cccnc1	1806956317	KIFJBCWZARVZMV-UWJYYQICSA-N	414.462	-0.102	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCC([C@@H]2CCCCN2C(=O)CNC(=N)N)CC1	1826826134	SIWPVFWOLXRMLZ-WLMCBFPDSA-N	404.515	-0.052	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)COC1CCCCC1)CCO2	1830383601	GNONNDBVUORSPJ-FQEVSTJZSA-N	408.451	-0.120	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)ncn3)C2)C1	1831386667	BYUXCDKSYCKINL-AUUYWEPGSA-N	404.423	-0.710	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3cc(C)[nH]n3)CCO2)C1	1837583463	WNANATYLRAGOKN-UZLBHIALSA-N	404.467	-0.245	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)c2ccnnc2O)CCO3)c1	1838374634	YGQBUHHEZFGCGX-IBGZPJMESA-N	412.406	-0.234	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc(C#N)cc3)CCO2)C1	1838952906	LXQXVFGKCSPVDD-YWZLYKJASA-N	400.435	-0.237	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN)C2)C1	1840909666	ZXHQLFNRHLMJDS-YWZLYKJASA-N	424.498	-0.682	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC2(CCCN2C(=O)CN2CCS(=O)(=O)CC2)C1	1841894599	SSYZZAHEJRSPCC-OAHLLOKOSA-N	414.528	-0.279	30	20	HBED	
Cn1cc(S(=O)(=O)NCC(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)cn1	47091513	FMXNDBSRXCWQKP-UHFFFAOYSA-N	419.467	-0.216	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NC[C@@H](O)COc2ccc3c(c2)CCC(=O)N3)CCO1	410126869	FSRHAFWJPXLMOO-HIFRSBDPSA-N	410.452	-0.630	30	20	HBED	
COC(=O)CCN1CCN(C(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)[C@H](C)C1	442062729	NQJDRWDERUZAEC-CYBMUJFWSA-N	404.471	0.544	30	20	HBED	
N#CCCn1ccc(NC(=O)C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)n1	444505606	KMLDSQNRHVQISQ-UHFFFAOYSA-N	415.498	0.282	30	20	HBED	
N#Cc1c(N)n[nH]c1CCCNC(=O)C(=O)Nc1cccc(CN2CCNC(=O)C2)c1	463639360	PMEZSXDQUKPPEW-UHFFFAOYSA-N	424.465	-0.517	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN[C@H]3CCCC[C@@H]3NS(C)(=O)=O)CC2)o1	510767701	RSVPVCOZAGETBA-GJZGRUSLSA-N	424.527	-0.047	30	20	HBED	
C[C@H](NC(=O)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(C#N)cc1	550973148	HZMVNJLLENVEGD-INIZCTEOSA-N	413.478	-0.262	30	20	HBED	
Cc1nsc(N2CCN(Cc3nc4c(=O)n(C)c(=O)n(C)c4[nH]3)CC2)c1C#N	580131283	IFVYYERCHZLRMN-UHFFFAOYSA-N	400.468	-0.081	30	20	HBED	
COc1cccc(C=c2sc(=C(C#N)C(=O)NCC(C)C)n(CC(N)=O)c2=O)c1	608911851	SSQUNLGRPCUEHO-UHFFFAOYSA-N	414.487	-0.321	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2cc(C)ccc2C)c(=O)n1CC(N)=O	608911860	TWBWTOXGXPCLAN-UHFFFAOYSA-N	414.487	-0.722	30	20	HBED	
C=C(C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](NS(C)(=O)=O)C1	670199387	XSXTXUASOVUTCI-QWHCGFSZSA-N	420.561	-0.018	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)C1=O	748561597	FMPUNNUTWOSZTB-UHFFFAOYSA-N	423.470	-0.368	30	20	HBED	
CCS(=O)(=O)NCCS(=O)(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N	758644544	MOQDYJGFAINOAI-VXGBXAGGSA-N	410.518	-0.396	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1	783001026	YXDOWFMGBAUWJA-UHFFFAOYSA-N	408.480	-0.341	30	20	HBED	
Cn1c(=O)c2cc(C(=O)OCc3cc(O)n4ncc(C#N)c4n3)n(C)c2n(C)c1=O	783130466	BFFBICMNFXPEMS-UHFFFAOYSA-N	409.362	-0.447	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NC1CCN(S(=O)(=O)C(F)(F)F)CC1	800075391	BQGQTZQYNPMJAE-UHFFFAOYSA-N	422.451	-0.003	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CC(S(=O)(=O)N2CCc3ccccc32)C1)[C@@H]1CCCO1	809308263	GYCLYOFUTLFZGU-WMZOPIPTSA-N	417.487	-0.113	30	20	HBED	
Cn1cc(/C=C2/CSC/C(=C/c3cn(C)c(=O)n(C)c3=O)C2=O)c(=O)n(C)c1=O	884293023	QLHIKCKXRHJLJC-GFIWHYBVSA-N	416.459	-0.736	30	20	HBED	
N#C[C@@H]1CN(c2nnc(Cc3cccnc3)n2C[C@]2(O)CCS(=O)(=O)C2)CCO1	1771537390	NLHFKFHGLGPMTR-CRAIPNDOSA-N	418.479	-0.458	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)[C@H](COC)NC(C)=O)CCO2)C1	1778973043	YRTOINWAQCFSOR-TWOQFEAHSA-N	411.499	-0.460	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)c3ccc(OCCCO)cc3)C2)C1	1780127160	YPIAXTARQJJXAL-OAQYLSRUSA-N	416.430	-0.021	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](CC(=O)OC)NC(=O)OC(C)(C)C)C2)C1	1783603422	SQJFXNIAGLZYFS-VLIAUNLRSA-N	423.466	-0.094	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](CC)NC(N)=O)C[C@@H]21	1788572657	MVJLWIIMUVBFEK-ARKGTOAJSA-N	410.515	-0.014	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3CCC(=O)N3C)[C@H]2C1	1789940618	CGXLKHBMVJKPSC-VWDJATMSSA-N	418.494	-0.555	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cn3ccncc3=O)[C@H]2C1	1790580028	KTYYSZOQQIPDAN-QZWWFDLISA-N	404.467	-0.186	30	20	HBED	
C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CCc4nc(O)nc(O)c4C3)C[C@@H]21	1790788912	RDSWLWXPXICKPV-DSPQJCBJSA-N	400.435	-0.394	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(CO)on1)C2	1792489757	PBRKMUUDLYKEKO-YOEGPNAJSA-N	404.423	-0.772	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=C(\C)NC(C)=O)C2	1792491095	ZOFPZVGTGREARM-PHKPEQCXSA-N	404.467	-0.526	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(=O)n3[nH]cnc3n1)C2	1793355285	CAKMWRAASFEJSE-NFFDBFGFSA-N	416.438	-0.788	30	20	HBED	
CN[C@@H](CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc(C#N)cc1)C2)C(=O)O	1795643309	FWWYATKJYGWDFV-DFGXFYAUSA-N	400.435	-0.176	30	20	HBED	
CC(C)(C)OC(=O)NCC[C@@H](O)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)C#CC(=O)O)C2	1800168224	DVEUYSAUGFIPRP-LXTVHRRPSA-N	423.466	-0.012	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@H]2CCCS2(=O)=O)c1	1800392593	GSINPFVRRFNCNO-OCVGTWLNSA-N	406.464	-0.333	30	20	HBED	
O=C(O)C#CC(=O)NC[C@H]1CCN(C(=O)CCN2CCOCC2)[C@@H]1c1cccnc1	1812876786	XCVPFIWNMBHEHF-DYESRHJHSA-N	414.462	-0.102	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N[C@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825667271	PWJVNYYKVZCJDG-ZJUUUORDSA-N	407.452	-0.149	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)CCN3C(=O)C=CC3=O)C2)C1	1830053022	DUPFPGPNMPKTCA-FQEVSTJZSA-N	418.450	-0.692	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)CS(C)(=O)=O)CCO2	1831467114	VTFXKYZVJYYLJP-QAPCUYQASA-N	400.497	-0.463	30	20	HBED	
C[C@@H](S)C(=O)N1CCC(OC2CCN(C(=O)CN3C(=O)CNC3=O)CC2)CC1	1837047350	WOMZBIIBEACYBN-GFCCVEGCSA-N	412.512	-0.145	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@@]3(CN(C(=O)CCc4nc(N)n[nH]4)CCO3)C2)C1	1837268050	BFZWIKXMUJJZJC-LJQANCHMSA-N	404.471	-0.258	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3ccc(C#N)cc3)C2)C1	1839158244	FHYKDBNWJAGZGX-KKSFZXQISA-N	414.462	-0.308	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1839163972	LJEJOTZRXVDPRO-AGJWPYNWSA-N	409.487	-0.951	30	20	HBED	
C=C(C(=O)N1CCOC[C@]2(CN(C(=O)Cn3nccn3)CCO2)C1)C(F)(F)F	1839237945	LCWJBYKRGPPBCG-HNNXBMFYSA-N	403.361	-0.147	30	20	HBED	
C[C@H](Oc1cccnc1)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044147	NMGVBVJJKUYSNO-MGPUTAFESA-N	417.418	-0.607	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCOC[C@]3(CN(C(=O)CNC(N)=O)CCO3)C2)cc1	1840917836	SGBJIIPZMPLQPD-HXUWFJFHSA-N	415.450	-0.775	30	20	HBED	
Cn1c(N2CCN(CCNC(=O)c3ccccc3F)CC2)c(C#N)c(=O)n(C)c1=O	301182894	BYLYTTLBQSMMOP-UHFFFAOYSA-N	414.441	-0.353	30	20	HBED	
Cn1c(COc2ccc(C#N)cc2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1	508097470	OBVUXQCGHYMHHX-UHFFFAOYSA-N	408.426	-0.399	30	20	HBED	
C[C@H](CNC(=O)C(=O)N1CCC(C(=O)Nc2cccc(C#N)c2)CC1)S(N)(=O)=O	541958581	PEHFEDPIVZOUDY-GFCCVEGCSA-N	421.479	-0.471	30	20	HBED	
CC[C@H](C)C(=O)C(C#N)=c1sc(=Cc2cccc(OC)n2)c(=O)n1CC(N)=O	572307209	IJGBYLUCSMYAEL-NSHDSACASA-N	400.460	-0.083	30	20	HBED	
COC(=O)c1ccc(C=c2sc(=C(C#N)C#N)n(CCS(C)(=O)=O)c2=O)cc1	729673004	BQLXXMLQNSRNGN-UHFFFAOYSA-N	417.468	-0.232	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2ccc(OCC(=O)NC)c(OC)c2)CC1	733149045	WEFMTIPPIUOXCQ-UHFFFAOYSA-N	416.478	-0.283	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCCN1CCCS1(=O)=O	773175214	WSZVHHYBXGYWAH-GFCCVEGCSA-N	401.466	-0.196	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N(C)CC(=O)N2CCC[C@H](C(=O)O)C2)c1	777368759	RREQCHQCRKNQEW-HNNXBMFYSA-N	421.475	-0.007	30	20	HBED	
N#Cc1ccnc(N2CCN(C(=O)C(=O)NCc3ccc(-n4cncn4)nc3)CC2)c1	787261743	RULKRLPNPUPDSE-UHFFFAOYSA-N	417.433	-0.106	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CC[S@@](=O)C[C@@H]1c1cnn(C)c1)c1cc[nH]n1	799001957	PZUHNPLVPAJCJF-IZPCHGGPSA-N	422.467	-0.241	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H]2COC3(CCCCC3)O2)CC1	806697953	LOMVFIVOPIZCPX-MRXNPFEDSA-N	408.499	-0.375	30	20	HBED	
C#CCN1CCN(C(=O)CN2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)CC1	1116202763	RVLMLTNJMHNJTC-UHFFFAOYSA-N	403.527	-0.800	30	20	HBED	
CN(C)S(=O)(=O)c1cc(C(=O)Nc2[nH]nc(N3CCOCC3)c2C#N)n(C)c1	1351735402	ISZMOKBTEPWJOB-UHFFFAOYSA-N	407.456	-0.041	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@]2(CCN(C(=O)CN(C)C(=O)C(=O)O)C2)C1	1782744437	BPILWDIHMXLSMD-DYVFJYSZSA-N	401.485	-0.686	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@]3(CCN(C(=O)CN(CCO)CCO)C3)C2)cc1	1783260749	WZDAXQJSBXESTA-NRFANRHFSA-N	416.478	-0.712	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCN3CCOCC3)C[C@@H]21	1784479955	NTIWNHNCTYHATK-VJANTYMQSA-N	407.511	-0.273	30	20	HBED	
CC(C)[C@@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CNCP(=O)(O)O)C[C@@H]21	1784532559	ARPNIZYDYXQCCW-PWNZVWSESA-N	423.472	-0.355	30	20	HBED	
C[C@@H](NC(=O)c1ccccc1)C(=O)N1CC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1785563086	WPVZJQNWUAFHCR-QVKFZJNVSA-N	413.430	-0.277	30	20	HBED	
O=C1CC(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)/C=N/N4CCCCC4)C[C@@H]32)=NN1	1788554865	NRAIPRKFNSAFMM-GLTHTGBTSA-N	404.471	-0.686	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CNC(=O)N(C)C)C[C@@H]21	1788570755	OYMCMXLMKMGSJN-VGWMRTNUSA-N	410.515	-0.190	30	20	HBED	
C[C@@H](CC(N)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1793430293	CZJAEEOEOFIWOZ-AMOODXIMSA-N	410.471	-0.384	30	20	HBED	
COc1ccc(CCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)cn1	1793894459	BOFLGOQIQPZSMJ-YVWYUNDQSA-N	401.419	-0.300	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)S)C2	1797793878	UIYGQABBGGFVEC-NBUQLFNLSA-N	402.469	-0.611	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1797963827	CIZYCQJUKODVGH-YYIAUSFCSA-N	423.514	-0.991	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(C#N)CC1)C2	1801285489	CFNACWOTWKAAFE-YALNPMBYSA-N	414.466	-0.650	30	20	HBED	
Cc1cn(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C(C)(C)C#N)C3)c(=O)nc1O	1801967374	VFLNKLSNXBSMNO-AGGWBTHJSA-N	403.439	-0.603	30	20	HBED	
O=C(O)C#CC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)[C@@H]1CCc3nc(O)nc(O)c3C1)C2	1801987380	ZWMNYIWQFORTNU-FVCCEPFGSA-N	414.418	-0.281	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)CCN4C(=O)C=CC4=O)C3)C2)C1	1829664010	SVAGARNJHFBBEA-OAQYLSRUSA-N	417.462	-0.276	30	20	HBED	
O=C(C#Cc1ccc(Cl)cc1)N1CCOC[C@]2(C1)CN(C(=O)C(O)O)CCO2	1830388918	WDYKTZWKGYLUNO-IBGZPJMESA-N	408.838	-0.541	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(COC)CC1)CCO2	1831367083	CIIYFQXHZCQNJN-NYPGBQQYSA-N	421.494	-0.272	30	20	HBED	
C#CCCCC(=O)N1CCC(N2CCC(NC(=O)CC[C@@H](N)C(N)=O)CC2)CC1	1834736346	MQYSMMJUMMLOLO-GOSISDBHSA-N	405.543	-0.046	30	20	HBED	
COC(=O)c1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)CC#N)CCO3)C2)cn1	1834760769	PSBYXAWVUAXSQB-LJQANCHMSA-N	402.407	-0.148	30	20	HBED	
NC[C@H](N)C(=O)N1CCC(N2CCC(NC(=O)/C=N/O[C@H]3CCCCO3)CC2)CC1	1835767823	TXSMPMMNZLQXCO-DYOPXDPWSA-N	424.546	-0.627	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)COC(=O)C(F)(F)F)CCO2)C1	1837319962	OVUZMEUXFPGUKZ-YGRLFVJLSA-N	414.402	-0.133	30	20	HBED	
CCc1ncsc1C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1838838828	AFRPMCHVIRPMQY-SFHVURJKSA-N	407.448	-0.137	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CCC(=O)N3C)CCO2)C1	1839212488	FCOFHLWSSJGPFA-GQIGUUNPSA-N	407.467	-0.898	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](N)Cc3cscn3)C2)C1	1840842214	UHBRQLXQBRBTOQ-QFBILLFUSA-N	406.508	-0.117	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CCSC	443669718	AIAQOVSRSOKAGB-UHFFFAOYSA-N	407.521	-0.728	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccn(CC(F)(F)F)n2)CC1	446734669	LQUUFRZFAQFXEN-UHFFFAOYSA-N	402.377	-0.170	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccc(Cn3cncn3)c2)CC1	491047837	IFUWDRDNMIYIBP-UHFFFAOYSA-N	411.466	-0.289	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCC(C(=O)OCC)CC2)c1=O	498477353	YIZUROLOJSHDGP-UHFFFAOYSA-N	406.439	-0.655	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2sccc2OC)c(=O)n1CC(N)=O	532193897	FISSPMZSMSSGMX-UHFFFAOYSA-N	406.489	-0.506	30	20	HBED	
CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)[C@H]1CCNC1=O	535379655	VODMHCVEZFBNEH-HNNXBMFYSA-N	405.480	-0.789	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2COc3c(cccc3OC)C2)CC1	672269100	KSJXEPKIAQSKAV-INIZCTEOSA-N	416.478	-0.439	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@@H](C)C(=O)N2CCN(C(=O)OCC)CC2)C1=O	726043108	JOWWKYVHZGQFQM-LBPRGKRZSA-N	424.410	-0.804	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)CCOC)cc2)CC1	728530479	HDXHJAIIJDTZGH-UHFFFAOYSA-N	407.492	-0.386	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)CC1	735922392	AJHZSKNRBMTYBU-UHFFFAOYSA-N	419.507	-0.677	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cnc2c(c1CC)c(=O)n(C)c(=O)n2C	754344802	DTOOTTYSJMGALF-JTQLQIEISA-N	417.422	-0.248	30	20	HBED	
COCCn1c(=C(C#N)C(=O)[C@@H]2CCCOC2)sc(=Cc2cnn(C)c2)c1=O	794582453	WCJXLCMWEQDKPQ-CQSZACIVSA-N	402.476	-0.212	30	20	HBED	
C=C(Br)CNC(=O)C(=O)NCCS(=O)(=O)N1CCSCC1	804869400	OVBDHSXQESIBEK-UHFFFAOYSA-N	400.320	-0.494	30	20	HBED	
CC(=O)N1CCN(C(=O)[C@H](C)OC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	831243490	JLUWUYJWGLGGAF-LBPRGKRZSA-N	422.463	-0.653	30	20	HBED	
Cn1cncc1[C@@H]1CN(C(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)C[C@H]1NCC(=O)NCC#N	1131031120	HRHPHPNWQWEMDO-FXZJEQNSSA-N	400.483	-0.241	30	20	HBED	
CCn1cc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCO[C@@H](C#N)C2)cn1	1766950022	LFXAXEMZCYIAPL-JSGCOSHPSA-N	408.488	-0.118	30	20	HBED	
O=C1CC(C(=O)N2CC[C@]3(CN(C(=O)C#CC4(O)CCCCC4)CCO3)C2)=NN1	1778939683	PUSTZGPQJPADHT-FQEVSTJZSA-N	402.451	-0.609	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCO[C@]2(CCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1780335616	ZXEBQPPJGPLBQN-LPHOPBHVSA-N	403.439	-0.519	30	20	HBED	
COc1ccc(C(=O)N2CC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c(O)c1OC	1781830208	QENHVUAYFIPYRB-HXUWFJFHSA-N	418.402	-0.059	30	20	HBED	
C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O)CCO2	1783053378	ZYGDTJQFYFPRPH-AVYPCKFXSA-N	407.467	-0.323	30	20	HBED	
CN(C)C(=O)c1cccc(C(=O)N2CC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1785285752	RHUDSDABDJZPEY-OAQYLSRUSA-N	413.430	-0.080	30	20	HBED	
C=CCSCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc2n(n1)CCNC2=O	1794972695	LQMNLYBQQLCDQT-FVCICTRLSA-N	419.507	-0.251	30	20	HBED	
COc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)c(O)c1OC	1799667323	VAOPBXNNDQAYAI-DPIQGUFMSA-N	418.402	-0.299	30	20	HBED	
C[C@H](S)C(=O)Nc1nc2c(s1)C[C@H](NC(=O)c1cc(=O)n3[nH]nnc3n1)CC2	1826017145	AWTAMWIRALOSAN-NKWVEPMBSA-N	420.480	-0.187	30	20	HBED	
N#Cc1ccc(CCC(=O)N2CCO[C@]3(COCCN(C(=O)C(O)O)C3)C2)cc1	1829628937	ZNWUEJNFWIWWHB-HXUWFJFHSA-N	403.435	-0.742	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)OCC=C)C2)C1	1829762993	WWXJORCQBGPZNI-ZVYDBLGCSA-N	421.494	-0.108	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cccnc1S)CCO2	1829800420	YAFPLKJOMIQLET-SFHVURJKSA-N	405.432	-0.472	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)OCC=C)CCO2	1831420674	YSPNDFBQSIKAHX-KVANESHQSA-N	421.494	-0.108	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NC(C)=O)CCO2	1831465732	INQXAWJABPKHTC-MGPUTAFESA-N	409.483	-0.604	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(O)n(C)n3)CCO2)C1	1833401205	UVZHHJHQRBKPHK-LIRRHRJNSA-N	408.455	-0.213	30	20	HBED	
CC(C)c1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)no1	1834500338	NPCCGBGLBBEAHU-LJQANCHMSA-N	405.407	-0.044	30	20	HBED	
COc1ccc([N+](=O)[O-])c(C(=O)N2CCOC[C@@]3(CN(C(=O)CC#N)CCO3)C2)n1	1834759988	COAAHCNKVJWRJW-GOSISDBHSA-N	419.394	-0.018	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(C2)CN(C(=O)c2cc(O)n[nH]2)CCO3)c1	1835856242	NRAUJGWSLVDNIG-SFHVURJKSA-N	400.395	-0.301	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)c3cc(CO)on3)CC2)CC1	1836189407	PONFHKBLVFNTDI-UHFFFAOYSA-N	404.423	-0.560	30	20	HBED	
CN1CC(C(=O)N2CCOC[C@@]3(CN(C(=O)/C=N/O[C@H]4CCCCO4)CCO3)C2)C1	1837533384	ROYWVTBUODYDGI-MTPZKLCPSA-N	424.498	-0.467	30	20	HBED	
C=CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)NC(=O)c1cnccn1)CCO2	1837610428	RBWTYCCZOVIALO-MGPUTAFESA-N	417.466	-0.373	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)Cn4cnnn4)C3)C2)c1	1838906195	XUTJCCBSRJLPPM-LJQANCHMSA-N	411.422	-0.685	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)CCC(N)=O)C3)C2)c1	1838908428	ZVHXGIRDPJHASU-HXUWFJFHSA-N	400.435	-0.106	30	20	HBED	
CCOC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)C(=O)Nc1nn(C(C)(C)C)cc1C#N	427717551	CMIILMMOVATVQP-GHMZBOCLSA-N	406.443	0.021	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN3C(=O)C(=O)NC[C@@H]3C2)c(C(F)(F)F)c1	427786095	QWZLGLRMTSOXQH-SNVBAGLBSA-N	402.354	-0.092	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@H](S(N)(=O)=O)C1	536360990	TXIGKDFFNKMUNU-RISCZKNCSA-N	400.482	-0.495	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1-c1ccc(OC)nc1	551921281	LOBQLCXLFKBZKB-UHFFFAOYSA-N	410.459	-0.406	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N(C)[C@@H]1CCN(S(C)(=O)=O)C1	557438039	HBRFYFVPVPSUNW-TZMCWYRMSA-N	414.509	-0.283	30	20	HBED	
COC[C@@H]1CN(C(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CCO1	588870405	IQDLIMORZQRFDF-IRXDYDNUSA-N	400.435	-0.351	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2F)C1=O	607028329	JNRAJSXNQGGZKC-UHFFFAOYSA-N	412.399	-0.009	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	609836321	DRHXCCFKEKMEOB-INIZCTEOSA-N	420.491	-0.615	30	20	HBED	
Cn1cc(S(=O)(=O)NCC(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)cn1	757587832	BHGJHKQYHWSYKC-WCQYABFASA-N	412.472	-0.426	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)N1CCN(c2ccc(C(N)=O)cn2)CC1	787776677	JVZMOSYZIUOFDD-UHFFFAOYSA-N	422.449	-0.676	30	20	HBED	
CN1CCC[C@H]1C(=O)N1CCN(C(=O)C(=O)NCCNc2ncccc2C#N)CC1	787791499	SSNPNYXQTICMQI-INIZCTEOSA-N	413.482	-0.754	30	20	HBED	
COCCn1c(=C(C#N)C(=O)[C@H]2CCCOC2)sc(=Cc2ccnn2C)c1=O	794582766	RWBSMRCMIZBJCS-ZDUSSCGKSA-N	402.476	-0.212	30	20	HBED	
C#CCC[C@H](O)CNC(=O)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1	798364815	LFPQNXIMDMDRBW-INIZCTEOSA-N	409.512	-0.393	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CCS(=O)(=O)CC1CC1	1303411657	RFEXDNKVAAHKCU-AWEZNQCLSA-N	410.500	-0.030	30	20	HBED	
Cc1nc(O)c(C#N)c(C)c1CCC(=O)N[C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	1325269216	KWMRHQGUAZQVPD-DLBZAZTESA-N	422.507	-0.178	30	20	HBED	
CCN(C)C(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@](F)(C#N)C1	1766363786	MTXPGUMXBKHTFP-IAQYHMDHSA-N	401.468	-0.191	30	20	HBED	
CCN1CCN(CCCn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)CC1	1767158036	XGHIRYIMKVBNRC-DLBZAZTESA-N	416.530	-0.014	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H](C)NC(C)=O)C1	1781782536	VGEHLSCHJBDWJT-CEYMVMLPSA-N	420.510	-0.117	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782010678	VIINVHNZDFYEHZ-FOIQADDNSA-N	404.467	-0.130	30	20	HBED	
C[C@@H](S)C(=O)N1CC[C@]2(CN(C(=O)c3cc(=O)nc4cccnn34)CCO2)C1	1783896658	FJYQFBPWKJVMKJ-KZULUSFZSA-N	403.464	-0.149	30	20	HBED	
Cc1cn(CC(=O)N2CCO[C@]3(CCN(C(=O)C4(C#N)CCC4)C3)C2)c(=O)nc1O	1785370818	SCQQSXMJOJSNIY-HXUWFJFHSA-N	415.450	-0.219	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3ncn(C)n3)[C@H]2C1	1785873468	YQLWVHFYSWJBAP-VMPYYGSESA-N	402.455	-0.733	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CNC(=O)O3)C[C@@H]21	1788652375	CJUNYVROBFLKFS-SFAFVFCJSA-N	424.454	-0.397	30	20	HBED	
CNC(=S)NCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)ON=C(C)C)C2	1797759032	WLFFXSWJGINWQP-AYDFFVQHSA-N	413.544	-0.139	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1799371110	BBBNMPRAULHSBX-XQNFQBJESA-N	405.499	-0.332	30	20	HBED	
C=CCC(CC=C)C(=O)N1CCO[C@]2(COCCN(C(=O)CC[C@H](N)C(N)=O)C2)C1	1830638827	ASACWWPMIQJTKT-UWJYYQICSA-N	422.526	-0.196	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@@H]1C1CCN(C(=O)CN2C(=O)CNC2=O)CC1	1831665421	YBINZQNPVHKVBX-CQSZACIVSA-N	404.423	-0.754	30	20	HBED	
C[C@@H](Cn1ccnc1)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044194	PQJPLSHMATXVGD-HNAYVOBHSA-N	404.423	-0.936	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)Cn4ccncc4=O)C3)C2)CCC1	1840815595	ZYZVXHYSQQADKK-FQEVSTJZSA-N	415.450	-0.606	30	20	HBED	
COC(=O)c1cn(C2CN(C(=O)C(=O)Nc3nn(C(C)(C)C)cc3C#N)C2)nn1	442456953	DVASKGJSWWBWCZ-UHFFFAOYSA-N	400.399	-0.090	30	20	HBED	
CC(C)NC(=O)CN1CCN(C(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)CC1	460613652	RQZPAGOFOWTWBK-UHFFFAOYSA-N	424.465	-0.254	30	20	HBED	
Cc1nn(C)c(N2CCN(CC(=O)N3CCN(c4cnccn4)CC3)CC2)c1C#N	488995793	JELGRWOGWUIMFS-UHFFFAOYSA-N	409.498	-0.139	30	20	HBED	
C=CCN(C(=O)[C@H](C)NS(=O)(=O)c1c(C)nn(C)c1C)[C@H]1CCS(=O)(=O)C1	525168007	WASHCEKIFSXGIG-JSGCOSHPSA-N	418.541	-0.095	30	20	HBED	
CCCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C(C)C)c(=O)n1CC(N)=O	530317817	MKMQVAFKPNOJNY-UHFFFAOYSA-N	416.507	-0.408	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCC([C@@]3(C)NC(=O)NC3=O)CC2)CC1	537049180	WSICOSVSHWUCJX-OXJNMPFZSA-N	404.515	-0.011	30	20	HBED	
C[C@@H]1c2nncn2CCN1C(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	572037065	RLQGSTDCUJIMQL-CJNGLKHVSA-N	407.434	-0.030	30	20	HBED	
CS(=O)(=O)N[C@@H]1CCCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1	589305586	KQGKMKMSPSRLSD-CYBMUJFWSA-N	400.482	-0.623	30	20	HBED	
CON=Cc1ccc(C(=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1	736165635	DFYOIOQXVGOPLB-QGZVFWFLSA-N	422.507	-0.272	30	20	HBED	
CN(CCCNC(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O)S(C)(=O)=O	750963546	UTFMVNLBWMEXNR-GOSISDBHSA-N	421.479	-0.277	30	20	HBED	
CS(=O)(=O)[C@@H]1CSCCN1C(=O)C/N=C1/NS(=O)(=O)c2ccccc21	756944375	JHKMAFNADGVQOC-CYBMUJFWSA-N	403.507	-0.329	30	20	HBED	
C[C@@H](C#N)Oc1ccccc1NC(=O)C(=O)N1CCN(CCS(N)(=O)=O)CC1	780060593	HALQJAZCYAEQTM-ZDUSSCGKSA-N	409.468	-0.651	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)NCCCN(C)S(=O)(=O)CC)cc1	915299955	YFUCNZLWAPCNMU-UHFFFAOYSA-N	401.510	-0.001	30	20	HBED	
N#C[C@@H](C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)C(=O)N1CCCC1	916871879	VRAVHFIUJYXJCX-HNNXBMFYSA-N	404.448	-0.248	30	20	HBED	
CNC(=O)CNC(=S)NN=Cc1c(C)nn([C@H]2CCS(=O)(=O)C2)c1Cl	1318398593	WOFFNUSKCMXGBP-VIFPVBQESA-N	406.921	-0.251	30	20	HBED	
COc1cc(C#N)ccc1S(=O)(=O)N(C)CC(=O)N[C@@H]1CCS(=O)(=O)C1	1320264167	DSXLYTPXBLMQSF-GFCCVEGCSA-N	401.466	-0.509	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)CNCP(=O)(O)O)CCO2)C1	1778969143	CYTVOOGTLSGFDJ-SUMWQHHRSA-N	419.415	-0.886	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)[C@@H]3CCCS3(=O)=O)CCO2)C1	1778974413	QGSRLBYONLDLMZ-DOXZYTNZSA-N	414.524	-0.033	30	20	HBED	
COc1cc(C#N)cc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CNC(=N)N)C[C@@H]32)c1	1789255856	NAWWZZDTTLFNJQ-JQFCIGGWSA-N	414.466	-0.357	30	20	HBED	
Cc1cc(C(=O)NCC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C2(C#N)CC2)no1	1795410965	BKTMJLSIIGMAOT-YWVIFJGQSA-N	401.423	-0.394	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCC#N	1795420722	DBRSPRAOYTXIIO-CXHZTBPHSA-N	402.455	-0.650	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3cc(C)n(C)n3)CCO2)C1	1830945755	RONJRKANGUBRFW-LAUBAEHRSA-N	418.494	-0.234	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H](N)CN)C3)C2)c(Cl)c1	1839423825	YZNJZEQTSYABBY-QFBILLFUSA-N	421.885	-0.432	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cccc4ccnn34)C2)C1	1840044593	NFKMTQRHSPGISP-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
C=CCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](COC(C)=O)OC(C)=O)C2)C1	1840173654	KXKQZKPDTWLEIB-QFBILLFUSA-N	412.439	-0.486	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CNC(=O)C(F)(F)F)CCO2)C1	1840203574	JBFCEPATZUQWOG-QMTHXVAHSA-N	413.418	-0.560	30	20	HBED	
COC(=O)NCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](S)C(C)C)C2)C1	1840318914	ICWNKZAJAOCDJR-PBHICJAKSA-N	403.501	-0.247	30	20	HBED	
O=C1CN(CC(=O)N2CC3(CCCN3C(=O)/C=N/O[C@H]3CCCCO3)C2)C(=O)N1	1844299409	VBJLNAACTBHJCF-SNTNMBAUSA-N	407.427	-0.729	30	20	HBED	
CC(C)(C)OC(=O)N1CCO[C@H](C(=O)N2CC3(CCCN3C(=O)C#CC(=O)O)C2)C1	1846194516	LYXAYEYRWVCTCQ-AWEZNQCLSA-N	421.450	-0.086	30	20	HBED	
CCS(=O)(=O)NCCCNC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	51448142	JDOUZYKESZMKJL-UHFFFAOYSA-N	402.498	-0.062	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN([C@H]1CCN(c3ccc(C#N)cc3)C1=O)C2	467294578	AMQPNGCWDXDSHG-INIZCTEOSA-N	409.450	-0.374	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCN1CCCS1(=O)=O	481247897	YNDZPPDJMVGFCO-LBPRGKRZSA-N	400.482	-0.623	30	20	HBED	
CCn1c(=C(C#N)C(=O)N2CCS(=O)(=O)CC2)sc(=Cc2cccs2)c1=O	488143165	ITTWQLQQBJBOAK-UHFFFAOYSA-N	423.541	-0.249	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)n(CCC#N)n1	541670858	WNEWYTNKKXSVRH-UHFFFAOYSA-N	417.470	-0.953	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCC2CCN(S(=O)(=O)CC)CC2)C1=O	543512396	WJZRJXCWORJDRC-UHFFFAOYSA-N	400.457	-0.859	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@H](C)CN3CCOCC3)CC2)c1C#N	581062380	CIAIAEGRYLGASM-CQSZACIVSA-N	403.487	-0.914	30	20	HBED	
CN1CCN(CCCCNC(=O)C(=O)N2CCN(c3cc(C#N)ccn3)CC2)CC1	581563177	XRYUBUNJGPCBNF-UHFFFAOYSA-N	413.526	-0.254	30	20	HBED	
C#CCNC(=O)CN1CCN(Cc2nc3c(c(O)nc(=O)n3CCCC)n2C)CC1	728572413	CERVERXDEIECAZ-UHFFFAOYSA-N	415.498	-0.497	30	20	HBED	
Cn1c(NCC2CCN(S(=O)(=O)C(F)(F)F)CC2)c(C#N)c(=O)n(C)c1=O	732666311	OTHZXDSIIFOJHI-UHFFFAOYSA-N	409.390	-0.071	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C#N)o2)c(=O)n1CCOC	743728450	JTCVWSFRWYFRLD-UHFFFAOYSA-N	402.432	-0.713	30	20	HBED	
Cn1cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(-c2ccncc2)n1	771897428	MQECBHQVEBFJKB-UHFFFAOYSA-N	403.424	-0.808	30	20	HBED	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N[C@H]2CCN(O)C2=O)o1	820173809	DAXXVVAMVLVBDH-WDEREUQCSA-N	415.424	-0.284	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)CN1CCN(C)C(=O)C1	997760545	HLDVUIOOIRZDBK-WDHIOAMHSA-N	404.511	-0.010	30	20	HBED	
Cn1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3C#N)CC2)c(=O)n(C)c1=O	1475594809	JANMFKWUVXJRPS-UHFFFAOYSA-N	407.427	-0.394	30	20	HBED	
Cn1nncc1C(=O)N1CCO[C@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1779063393	XIYGLSNMAARJDI-FQEVSTJZSA-N	401.467	-0.043	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CCO[C@@]4(CCN(C(=O)[C@@H]5C[C@H](O)CN5)C4)C3)c2c1	1781048216	MWJSBJMWZFKFJT-XXHMAFKTSA-N	424.461	-0.399	30	20	HBED	
N#CCCC(=O)N1CCO[C@@]2(CCN(C(=O)Cn3cccc([N+](=O)[O-])c3=O)C2)C1	1782784136	OOASZWYVFDADJV-GOSISDBHSA-N	403.395	-0.110	30	20	HBED	
CC(C)(C#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(=O)n4[nH]cnc4n3)C[C@@H]21	1783681953	RHYFYHLJOATMOY-OBJOEFQTSA-N	413.438	-0.439	30	20	HBED	
CC(C)[C@@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3C(=O)CNC3=O)C[C@@H]21	1784535100	UPJJTSHJPIAIAJ-WFGGJUAMSA-N	412.512	-0.528	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](O)N3CCOCC3)[C@H]2C1	1788646081	QWMMYDTUGCPGOX-ZAHIEGGZSA-N	415.556	-0.429	30	20	HBED	
CC(C)[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc3n(n1)CCNC3=O)C2	1793382755	GIFQXOAQCQNEBI-VZAMPYOESA-N	421.523	-0.216	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1=NN(C)C(=O)CC1)C2	1799390377	NIHRZGGOOOODBT-VWPFQQQWSA-N	407.471	-0.015	30	20	HBED	
O=C(CCn1cncn1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2	1801261035	NBVMRLBGSPRATK-XEMDLRDOSA-N	415.494	-0.044	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1CCc2nc(NC(=O)C3=NNC(=O)C3)sc2C1	1819661538	ZMHWTEBWLVVHDH-WWQCOOJYSA-N	416.463	-0.211	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@]2(COCCN(C(=O)CCN3C(=O)C=CC3=O)C2)C1	1831209584	XUWYOTLVWPRDGF-NRFANRHFSA-N	415.446	-0.829	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCC(=O)NCCC)C2)C1	1831387361	GGRNTKPGKIECAH-UWJYYQICSA-N	423.510	-0.213	30	20	HBED	
C[C@@H](CS(C)(=O)=O)C(=O)N1CCO[C@]2(COCCN(C(=O)CCC#N)C2)C1	1831456443	LCBDSVQZWJAMFD-YOEHRIQHSA-N	401.485	-0.573	30	20	HBED	
Cn1cnc(C(=O)N2CCO[C@@]3(COCCN(C(=O)Cc4ccc(C#N)cc4)C3)C2)n1	1833875216	DCPYJWQIEGUNTI-OAQYLSRUSA-N	424.461	-0.001	30	20	HBED	
CN(C)CC(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1834940741	LUZZJCXAVHBGPZ-SMFJMBPBSA-N	412.487	-0.467	30	20	HBED	
Cn1ccc(=O)cc1C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835345499	MTZCNCDWXYCIOT-HXUWFJFHSA-N	400.435	-0.241	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CC[C@@H](C)O1)CCO2	1836601044	AESLXOXCYPEPQK-LIYKDZJNSA-N	421.494	-0.131	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc3cn[nH]c3cn1)CCO2	1837200693	NFXUFNLZUZEYFS-LJQANCHMSA-N	413.390	-0.884	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3cc(C)[nH]n3)CCO2)C1	1837583461	WNANATYLRAGOKN-OXJNMPFZSA-N	404.467	-0.245	30	20	HBED	
COc1cc(C(=O)N2CCO[C@]3(COCCN(C(=O)C4(C#N)CC4)C3)C2)nn1C	1838833486	XXCFQHJCTSEWQA-LJQANCHMSA-N	403.439	-0.198	30	20	HBED	
N#Cc1ncn(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1	21915044	HVSBQBMLRFNZLJ-UHFFFAOYSA-N	405.396	-0.409	30	20	HBED	
N#CCc1ccc(OC[C@H](O)CN2C(=O)N[C@H](CC(=O)N3CCOCC3)C2=O)cc1	25234597	GFWRQDWMEBXPMH-NVXWUHKLSA-N	416.434	-0.338	30	20	HBED	
CN(C)CCN(Cc1cccc(C#N)c1)C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	65930116	ZTWBEHVEFOGJTQ-UHFFFAOYSA-N	423.477	-0.104	30	20	HBED	
N#CCCCNC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	430099984	YYNLJVUBCVPEKA-CYBMUJFWSA-N	410.452	-0.210	30	20	HBED	
CCS(=O)(=O)N1CC(CNC(=O)C(=O)Nc2cc(C#N)ccc2OCCOC)C1	443718375	MJVBQXMYSIAXKJ-UHFFFAOYSA-N	424.479	-0.080	30	20	HBED	
N#Cc1ccc(Cl)c(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c1	444040504	YDYOHASEEQZWRF-UONOGXRCSA-N	419.912	-0.012	30	20	HBED	
COC(=O)[C@H]1[C@@H](O)CCCN1C(=O)C(=O)Nc1ccn(-c2cccc(F)c2C#N)n1	445199850	SQAMDPIZRYTSKQ-GOEBONIOSA-N	415.381	0.346	30	20	HBED	
CCOC(=O)c1cn(C)nc1NC(=O)C(=O)N(CCC#N)CCN1CCOCC1	446529326	ZQNKAOROPRKFLZ-UHFFFAOYSA-N	406.443	-0.390	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@@H]1CC[C@H](C(=O)N(C)C)O1	538229938	RZWPECKYKFVIRR-DUVNUKRYSA-N	408.480	-0.023	30	20	HBED	
Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H](C)C(=O)N(C)CCCc1[nH]nc(N)c1C#N	539355220	MSVHFYAOPSFLDT-NSHDSACASA-N	422.515	-0.028	30	20	HBED	
CS(=O)(=O)N1CC[C@H](CNC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1	580745722	GVXSIKRBEBVUAD-CYBMUJFWSA-N	400.482	-0.766	30	20	HBED	
COC(=O)c1cn(CC(=O)OCC(=O)N2CCN(c3oc(C)nc3C#N)CC2)nn1	786552138	ZSMGHZCLWSQLTN-UHFFFAOYSA-N	417.382	-0.875	30	20	HBED	
C[C@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)OCC(=O)N(CCC#N)CCC#N	789112311	IAGFWXLZKBXHPU-SFHVURJKSA-N	419.438	-0.199	30	20	HBED	
C#CCCS(=O)(=O)NC(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1	810779571	RZSWGOPQERQCSS-UHFFFAOYSA-N	401.466	-0.265	30	20	HBED	
C#CCn1cc(CNC(=O)CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cn1	816372215	YLZVSBFVZPUARY-UHFFFAOYSA-N	403.464	-0.187	30	20	HBED	
C=CCn1cnn(CN2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)c1=S	1318182922	LMSGOQXYHRNNIA-ZDUSSCGKSA-N	421.570	-0.308	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)N1CC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1779176853	MCJQILCSWZYZDR-BTYIYWSLSA-N	411.462	-0.162	30	20	HBED	
COC(=O)[C@@H]1CC=CC[C@H]1C(=O)N1CCO[C@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783567267	LQNMUOBURHQQOA-SXGZJXTBSA-N	404.419	-0.340	30	20	HBED	
C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3O)[C@H]2C1	1789808535	DCJYWXGOYFAVPL-KSWRQPAISA-N	421.494	-0.173	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CNC(=O)OC)[C@H]2C1	1791472496	SVERNOKPBUHVJO-VMPYYGSESA-N	408.455	-0.820	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CN1C(=O)C=CC1=O)C2	1792570033	XXTBCNJREUYNJK-BNHNOLAQSA-N	400.435	-0.592	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCC(=O)NC1)C2	1795597359	HGMSRAWNCVISAV-MPTYRVRUSA-N	405.499	-0.616	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)[C@H]1SC(=N)NC1=O	1796424606	YOTUXOKHQLMVSD-PLJUSGQGSA-N	422.507	-0.583	30	20	HBED	
Cc1ccn2c(=O)c(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)C#CC(=O)O)C4)cnc2c1	1797067698	HBOOBSWQCDZTOW-HBCWATKFSA-N	424.413	-0.706	30	20	HBED	
CCNC(=S)NCC(=O)Nc1cc([C@H]2CCCCN2C(=O)C#CC(=O)O)[nH]n1	1821645475	NSOBAMGJGMAPGG-GFCCVEGCSA-N	406.468	-0.026	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](CCC)NC(C)=O)C2)C1	1831402654	OEKFVNLWLOOHRK-BLIXFSHQSA-N	423.510	-0.214	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC([C@H]2CCCCN2C(=O)CN(CCO)CCO)CC1	1831481093	FEWKVSDKABRHLK-AZUAARDMSA-N	423.554	-0.069	30	20	HBED	
C=CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)Cn3cnnn3)CC2)CC1	1833476005	PRRLYMXMEVXWAV-OAHLLOKOSA-N	405.503	-0.164	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C(=O)O)ncn3)CCO2)C1	1833488652	MCMPGWLTWLXAKC-LJQANCHMSA-N	417.422	-0.205	30	20	HBED	
N#CCC(=O)NC1CCN(C2CCN(C(=O)CCN3C(=O)C=CC3=O)CC2)CC1	1834396102	MDDZWKFDMBVCEV-UHFFFAOYSA-N	401.467	-0.213	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccccc3=O)CCO2)C1	1835993806	JUIDDSLSCYGRQQ-UTKZUKDTSA-N	419.478	-0.104	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CC[C@@H](C)O1)CCO2	1836601046	AESLXOXCYPEPQK-SVCJXAEHSA-N	421.494	-0.131	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCc4nc(O)nc(O)c4C3)C2)C1	1839807044	LEFREMYUHZQTMX-RBZFPXEDSA-N	416.434	-0.918	30	20	HBED	
CC(=O)NCC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(CC#N)cc3)C2)C1	1839860023	VFKUOLPMQDKCGV-OAQYLSRUSA-N	414.462	-0.041	30	20	HBED	
CNC(=S)NCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)S)CCO2	1840161180	GOBYXSGOPPHRTE-MLGOLLRUSA-N	404.558	-0.755	30	20	HBED	
O=C(c1cc(=O)n2[nH]cnc2n1)N1CC2(CCCN2C(=O)C/N=C/c2ccco2)C1	1844313927	BFIBIVUCSLJDTG-DNTJNYDQSA-N	409.406	-0.053	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NC[C@H](O)COc1ccc2c(c1)OCO2	410128255	RKPFVCCRPKUULE-ZDUSSCGKSA-N	401.441	-0.149	30	20	HBED	
N#CCCCNC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	430099989	YYNLJVUBCVPEKA-ZDUSSCGKSA-N	410.452	-0.210	30	20	HBED	
C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1	467286381	UIBQFOQQBGXBCN-AWEZNQCLSA-N	403.487	-0.320	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CCc3cnn(C(C)C)c3C2)CC1	506397596	FLYNUZNRMUZPAM-KRWDZBQOSA-N	416.526	-0.116	30	20	HBED	
CCC[C@@H](C)NS(=O)(=O)Cc1cccc(NC(=O)C(=O)NCC(=O)NCC#N)c1	509016222	MXORIVHRGMQHDM-CYBMUJFWSA-N	423.495	-0.011	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2cccc(OCC(=O)NCC)c2)C1=O	530885123	AOEOWJNWABWMAF-UHFFFAOYSA-N	402.407	-0.206	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NC[C@@]3(N(C)C)CCSC3)CC2)c1C#N	550839049	PAVAFKQFPSEGPB-IBGZPJMESA-N	419.555	-0.198	30	20	HBED	
CC(C)(CNC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1)N1CCOCC1	559378298	JLGBFZQYJWYWKR-UHFFFAOYSA-N	400.483	-0.171	30	20	HBED	
C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](NS(C)(=O)=O)C1	669806040	RYAZXAMQPDTVQW-NWDGAFQWSA-N	406.534	-0.408	30	20	HBED	
C#CCNC(=O)CN1CCN([C@H](C)C(=O)NCCc2ccc3c(c2)OCCO3)CC1	728570965	QOXJAYPQZRDAKO-QGZVFWFLSA-N	414.506	-0.128	30	20	HBED	
COCC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cccc([N+](=O)[O-])c1	814883357	KWLKZRPOTKSVNN-UHFFFAOYSA-N	411.396	-0.679	30	20	HBED	
COC(=O)C1CCN(C(=O)COC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	821698194	WRJQPAQTYFSLQS-UHFFFAOYSA-N	423.447	-0.320	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cscn2)c1=O	918729003	AVEJNXCJYLKRIT-UHFFFAOYSA-N	406.489	-0.625	30	20	HBED	
N#C[C@H](C(=O)[C@H]1CCCN(C(=O)c2ccncc2)C1)C(=O)N1CCS(=O)(=O)CC1	1122406245	HQNGHZUUPOLZLI-JKSUJKDBSA-N	418.475	-0.100	30	20	HBED	
CN(CCC#N)S(=O)(=O)NC[C@]1(C)CCN(S(=O)(=O)N(C)CCC#N)C1	1325160173	GXZYCJGLWBYXLN-AWEZNQCLSA-N	406.534	-0.531	30	20	HBED	
CS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@](F)(C#N)C1	1770336932	KCIWEBMBINZMQL-FZMZJTMJSA-N	405.477	-0.333	30	20	HBED	
N#C[C@H]1CN(c2nnc(-c3ccccn3)n2C[C@@]2(O)CCS(=O)(=O)C2)CCO1	1771537330	MFGRSVRHOLVARY-GUYCJALGSA-N	404.452	-0.382	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)/C=C\C(=O)NC3CC3)C2)C1	1778823466	PLFKFVMDDPLPBB-WUEFALNCSA-N	416.478	-0.491	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)COc3ccc(O)nn3)C[C@@H]21	1784482911	JATWOKWIXDJFMO-UGUYLWEFSA-N	418.450	-0.421	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCNC3=N)[C@H]2C1	1786843744	MKNFZNGGUKPRCT-VGWMRTNUSA-N	408.503	-0.393	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1C(=O)C=CC1=O)C2	1797710908	YQWFDHUXZRCNJK-KYZVSKTDSA-N	405.451	-0.926	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1(O)CCCCC1	1797784380	CHJVWPLSSUPLMI-CLWJZODNSA-N	417.506	-0.105	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](CCC)NC(C)=O	1802033501	PRYUDIGBOGQTBK-UWQQVIHYSA-N	420.510	-0.261	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@H]1CCc2nc(NC(=O)[C@@H]3C[C@H](O)CN3)sc2C1	1822604961	JFYCWTGLAQAKMM-KSYSHJNQSA-N	419.507	-0.364	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCn3cncn3)C2)C1	1831437773	HUUATNFEARVZAT-LPHOPBHVSA-N	407.471	-0.284	30	20	HBED	
N=C(N)SCC(=O)N1CCOC[C@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837562039	BJUDOHYQURSOBZ-BDEZYLHWSA-N	423.495	-0.218	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)[C@@H](COC(C)=O)OC(C)=O)C1	1844284311	NSCGLWKDAYZIQM-MWWKQMNYSA-N	421.450	-0.457	30	20	HBED	
CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CN3CCO[C@@H](C#N)C3)CC2)c1	436128402	GHQCJQWSLQJOSA-KRWDZBQOSA-N	420.491	-0.054	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)C(=O)Nc1ccc(F)c(C#N)c1)C2	467154759	HGIAOQZNCMSJIE-UHFFFAOYSA-N	415.385	-0.875	30	20	HBED	
Cc1ccc(S(=O)(=O)N2CC(O)(CC#N)C2)cc1S(=O)(=O)N1CCOCC1	479314683	ITXYZDMMZBVEFU-UHFFFAOYSA-N	415.493	-0.335	30	20	HBED	
C=CCOC[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)OC	481604451	LJWKZQDHYKASNV-AWEZNQCLSA-N	406.482	-0.041	30	20	HBED	
CC(=O)N[C@@H](CC(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N)C(N)=O	524863956	ZRMBIRNMCBRZOS-INIZCTEOSA-N	415.429	-0.106	30	20	HBED	
C=CCN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@@H]1CCS(=O)(=O)C1	533387415	HHNYDGMRDJSIQX-OAHLLOKOSA-N	415.537	-0.332	30	20	HBED	
COCCNC(=O)C1CCN(CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)CC1	603629216	MSXRNBXLNDEPHM-UHFFFAOYSA-N	418.498	-0.022	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCCN2CCN(Cc3ccccc3)CC2)C1=O	623220143	PONOHGKAVVFAIG-UHFFFAOYSA-N	413.478	-0.103	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(OCC(=O)OC)cc2)CC1	728589919	NAKPNVDUHSGIMV-UHFFFAOYSA-N	409.464	-0.706	30	20	HBED	
CNC(=O)CNC(=S)NN=C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1	731927145	OMYIRDVUMAJKEJ-UHFFFAOYSA-N	401.518	-0.623	30	20	HBED	
O=C(NCCN/C(O)=C1/N=CC=CC1=O)NCCNS(=O)(=O)Cc1ccccc1	732445504	MBKADHPROXNNEK-MSUUIHNZSA-N	421.479	-0.068	30	20	HBED	
CS(=O)(=O)CCOCCNC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	741720039	ZBKKKDWZUUJYEN-UHFFFAOYSA-N	403.482	-0.707	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)CNS(=O)(=O)c2ccc3c(c2)COC3)CC1	759766063	GOACUIIDLWWSGZ-UHFFFAOYSA-N	405.476	-0.017	30	20	HBED	
COc1ccsc1C=c1sc(=C(C#N)C#N)n(CCNS(C)(=O)=O)c1=O	765144291	GTATUZOOKIJZBJ-UHFFFAOYSA-N	410.502	-0.444	30	20	HBED	
COCCCS(=O)(=O)NCC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C#N	771007235	URNDLFZOXKPSDR-ZDUSSCGKSA-N	404.489	-0.086	30	20	HBED	
C#Cc1cccc(NC(=O)CNC(=O)C(=O)Nc2cccc(C(=O)NCC(N)=O)c2)c1	783464600	REDPXUBZSIFPKP-UHFFFAOYSA-N	421.413	-0.424	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)N1CCN(CC(=O)N2CCCC2)CC1	787755720	MSYLSUXZJJCZPI-UHFFFAOYSA-N	413.482	-0.752	30	20	HBED	
N#C[C@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2CC(=O)NCC(F)F)CCN1C1CC1	1303003009	ASYCKUBGLIMWFL-QWHCGFSZSA-N	422.440	-0.213	30	20	HBED	
C=CC[C@@H](C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CN(CCO)CCO)C2	1781745740	YXIYFFSDRNPSHI-DBXWQHBBSA-N	411.543	-0.001	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cc3cnn(C)c3)C[C@@H]21	1783533353	XRRVCPBIHDEDEC-PKTYMYEJSA-N	415.494	-0.199	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cc3cnc[nH]3)[C@H]2C1	1787416822	QAJMGXJIYKAQQA-MLCVQOOXSA-N	401.467	-0.210	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(O)cc([N+](=O)[O-])c3)[C@H]2C1	1790217667	ZTZLZIABNQRZFZ-UVBJJODRSA-N	417.374	-0.018	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C#N)c[nH]1)C2	1797969939	XKHSPPCCCRWPKW-FSDCSDTHSA-N	403.439	-0.759	30	20	HBED	
N#Cc1cc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)Cn2cnnn2)C3)ccc1F	1799325608	OSTAPAPDWNOEJH-CCWDJLKJSA-N	413.413	-0.484	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C)on3)C2)C1	1829764951	ZFSGBBBEYBECMS-BBIZLLLXSA-N	418.450	-0.089	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3C(=O)CNC3=O)CCO2)C1	1832333881	CKONCDRJPOYGQB-LIRRHRJNSA-N	408.455	-0.793	30	20	HBED	
CS(=O)(=O)c1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)CC#N)CCO3)C2)nc1	1834756044	JUVJQHQWIMGNQZ-GOSISDBHSA-N	422.463	-0.531	30	20	HBED	
C[C@H](C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1)N1C[C@H]2C[C@H]2C1	1835678222	QZKPEYWVYXDVKS-ZACQAIPSSA-N	416.522	-0.014	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3cncn3)CCO2)C1	1836138054	XFTSQONHCGAFPO-CRAIPNDOSA-N	408.459	-0.465	30	20	HBED	
COC(=O)NCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1838741771	AWIQVKXAVKPHMG-SFHVURJKSA-N	405.411	-0.688	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)COc1ccc(O)nn1)CCO2	1839670632	SLXVZISHSZWVFW-HXUWFJFHSA-N	418.450	-0.179	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc4ccnn4c3)C2)C1	1840044247	AIEQHZKTALAMPJ-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)[C@H]3SC(=N)NC3=O)C2)C1	1840841890	ARZYJDULPATLKH-ZXYWRSMDSA-N	422.507	-0.341	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)[C@H](COC(C)=O)OC(C)=O	1847261901	HOPZFEGCLKPBLE-ORIYOMJCSA-N	421.450	-0.459	30	20	HBED	
Cn1cc(C#N)c(=O)n(CC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)c1=O	11264811	MMYKHVRUOYRRSG-CYBMUJFWSA-N	422.488	-0.304	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(CC(=O)NC2CC2)CC1	410223574	KIGCOXRCWPOQNF-CQSZACIVSA-N	419.507	-0.352	30	20	HBED	
CC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)CC1	443071905	QZVSUFNSVGFRJR-UHFFFAOYSA-N	409.424	-0.174	30	20	HBED	
Cc1ccc(C=c2sc(=C(C#N)C(=O)[C@@H]3CCCOC3)n(CC(N)=O)c2=O)nc1	526037959	HJGPQTDYVYRHHV-CYBMUJFWSA-N	412.471	-0.403	30	20	HBED	
CCNS(=O)(=O)[C@H]1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)C1	538912026	BCONZLLVHBVYFV-WFASDCNBSA-N	414.509	-0.235	30	20	HBED	
N#Cc1ccc(C(=O)NCC(=O)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)cc1	608890275	MKTROQQUYGOPKD-UHFFFAOYSA-N	411.418	-0.892	30	20	HBED	
S=C(NCCCN1CCOCC1)NN=C1CCN(CCN2CCOCC2)CC1	731557461	NCKXANHZNCWRBM-UHFFFAOYSA-N	412.604	-0.043	30	20	HBED	
C#Cc1cccc(NC(=O)CNC(=O)c2ccc(S(=O)(=O)NCC(N)=O)o2)c1	741145447	BTOPMXZWYQEQOY-UHFFFAOYSA-N	404.404	-0.607	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1C[C@H]1CCOC1	763457544	FEJIDKZEYBALKE-OAHLLOKOSA-N	416.503	-0.450	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC[C@H](CNS(C)(=O)=O)C1)c1cc[nH]n1	770834874	PYLCJVYGOJASHC-GFCCVEGCSA-N	415.472	-0.519	30	20	HBED	
COC(=O)Cn1cc(CCOC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)nn1	773098936	DYXRSOLTFKMAHS-UHFFFAOYSA-N	407.408	-0.613	30	20	HBED	
CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)OCC(=O)NC2(C#N)CCC2)c1	784201661	WQNUUUPYVBXIHA-UHFFFAOYSA-N	422.463	-0.228	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(F)cc2)c(=O)n1CCOC	916198587	PYACKQZSANQRRQ-UHFFFAOYSA-N	405.451	-0.039	30	20	HBED	
COc1ccccc1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N1CCO[C@@H](C#N)C1	1116003363	GYJXNJUHUZMDQD-ZFWWWQNUSA-N	409.464	-0.021	30	20	HBED	
C#CCN1CCC(C(=O)NCCN(CCO)C(=O)C2CCN(CC#C)CC2)CC1	1261130551	ODYOBBFMIUNBQN-UHFFFAOYSA-N	402.539	-0.386	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(C(=O)N(C)C)cc1	1327707887	GVKLLNHOVJAPLI-UHFFFAOYSA-N	407.452	-0.512	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](O)N3CCOCC3)C2)C1	1779086322	FVZLYBRLBVIORS-YXJHDRRASA-N	401.529	-0.579	30	20	HBED	
C[C@@H](S)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CN(CCO)CCO)C2	1782186873	MEQJLMHXGDSYDL-IIDMSEBBSA-N	403.545	-0.895	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)/C=C/C(=O)NCc1ccco1)CCO2	1783564913	OWAQFENPCKOLJF-YADGQWAMSA-N	415.402	-0.630	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)CN3CCCCC3=O)C2)C1	1783753327	PQSSPYZOTGLMSJ-NGXITPROSA-N	418.494	-0.313	30	20	HBED	
C#CCCCC(=O)N1CC[C@@]2(C1)CN(C(=O)CN1CCN(C(C)=O)CC1)CCO2	1783905879	JQFAWDCDYNMEDW-OAQYLSRUSA-N	404.511	-0.216	30	20	HBED	
C[C@@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCS(=O)(=O)CC3)[C@H]2C1	1785036423	JIHGLZJMUPFYDM-QPSCCSFWSA-N	419.569	-0.985	30	20	HBED	
N#CCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc(-n3c(O)nnc3O)cc1)C2	1795083723	LXQYXPOVDADYQK-YWVIFJGQSA-N	412.406	-0.205	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)CS(=O)(=O)CC)C3)C2)C1	1829660793	FEPBONCKAMVTFJ-SFHVURJKSA-N	400.497	-0.156	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cn(C)nc3OC)C2)C1	1831391818	WOBYSNNUXNEMMN-MGPUTAFESA-N	420.466	-0.463	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCCC3=O)CCO2)C1	1835406347	ZOZCAPISMCWZEG-JXFKEZNVSA-N	409.483	-0.344	30	20	HBED	
N#CC1(C(=O)N2CCC(N3CCC(NC(=O)[C@@H]4C[C@H](O)CN4)CC3)CC2)CCC1	1836362261	QICMQBLEXBAXDJ-ROUUACIJSA-N	403.527	-0.025	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)COCCO)C2)C1	1837400296	CEAZYIMTTMPEOR-DNVCBOLYSA-N	400.472	-0.975	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)CCC(N)=O)C2)C1	1839176571	VULKFSNQXPPUGT-IBGZPJMESA-N	411.455	-0.782	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CNC(=O)C3)C2)C1	1839228028	QNMHGIGPUYPDJP-SPYBWZPUSA-N	410.471	-0.620	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCCS1(=O)=O)CCO2	1839780496	LQBYEVGFKKYKPN-QFBILLFUSA-N	410.492	-0.567	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cccc4c[nH]nc34)C2)C1	1840041810	JBYHIZLGOIHKSU-HXUWFJFHSA-N	412.402	-0.279	30	20	HBED	
CC(=O)Nc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)o1	1840042205	GRSVYAYRWBKNKK-IBGZPJMESA-N	419.390	-0.604	30	20	HBED	
COc1cc(OC)cc(C(=O)N2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)c1	26726919	CRBQLZYGJLMYBP-UHFFFAOYSA-N	413.434	-0.065	30	20	HBED	
Cc1nn(C)c(N2CCN(S(=O)(=O)c3cccc(S(N)(=O)=O)c3)CC2)c1C#N	472198116	WXFBSULHIGABCU-UHFFFAOYSA-N	424.508	-0.242	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2coc(S(N)(=O)=O)c2)CC1	538860919	DMRWMODJVFKIDV-UHFFFAOYSA-N	424.460	-0.055	30	20	HBED	
CNC(=O)Cn1nc(NC(=O)C(=O)N2CC[C@@H](Oc3ccc(C#N)cn3)C2)cc1C	556327058	IMFFKERLMZBOQX-CQSZACIVSA-N	411.422	-0.177	30	20	HBED	
CCOC(=O)c1cn(C)nc1NC(=O)C(=O)N1CCN(c2cnccc2C#N)CC1	576722092	ICCMDYUQQLYENB-UHFFFAOYSA-N	411.422	0.151	30	20	HBED	
CS(=O)(=O)N1CCN(CC(=O)NC2CCN(c3ccc(C#N)cn3)CC2)CC1	610729315	MCGWTOCMMSDEOY-UHFFFAOYSA-N	406.512	-0.385	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@@H]2C[C@H](C)N(c3cnn(C)c3)C2=O)C1=O	685173408	PJEIEMZAHUNPIH-CFVMTHIKSA-N	402.455	-0.725	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN(C)[C@H]2CCN(CC(F)(F)F)C2=O)c1=O	732797036	FOAABJOSLIQOEG-LBPRGKRZSA-N	417.388	-0.404	30	20	HBED	
Cc1nc(S(=O)(=O)N2CCN(c3cccc(S(N)(=O)=O)c3C#N)CC2)cn1C	755027755	VCVOQHZTVHCGFK-UHFFFAOYSA-N	424.508	-0.242	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccccc2Cn2cncn2)CC1	781402689	SRKNERLVHJXCIQ-UHFFFAOYSA-N	416.507	-0.228	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccn(-c3ccccc3)n2)CC1	793659157	WJYZIQBRJWPSJS-UHFFFAOYSA-N	410.478	-0.065	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NC1CCN(S(=O)(=O)C(F)(F)F)CC1)[C@H]1CCCO1	807781620	JUMIVZNWUUZOLK-NWDGAFQWSA-N	411.402	-0.286	30	20	HBED	
C#Cc1ccccc1CC(=O)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	810417975	RXQVHJTVVUPOFB-SFHVURJKSA-N	403.504	-0.342	30	20	HBED	
C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)CCn1cc[nH]c(=O)c1=O	1006384038	JXJCWKIGSJPKPC-SUJAAXHWSA-N	402.451	-0.234	30	20	HBED	
NC(=O)CN1CCC[C@H](NC(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)C1	1116058784	WLQDSYFMEFDSQI-ZDUSSCGKSA-N	407.496	-0.429	30	20	HBED	
N#C[C@@H](C(=O)CCn1cnc2sccc2c1=O)C(=O)N1CCS(=O)(=O)CC1	1341787296	OUASMDGCGYEAHK-LBPRGKRZSA-N	408.461	-0.186	30	20	HBED	
N#Cc1ccc(N2C[C@H](C(=O)[C@H](C#N)C(=O)N3CCS(=O)(=O)CC3)CC2=O)cc1	1341887224	WXVVPGMHJSONLR-ZBFHGGJFSA-N	414.443	-0.123	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CCO[C@]4(CCN(C(=O)COCCO)C4)C3)c2c1	1781318376	DDGXUARXQJBGJE-FQEVSTJZSA-N	413.434	-0.113	30	20	HBED	
CN(CC(=O)N1CC[C@]2(CN(C(=O)C#Cc3ccccc3)CCO2)C1)C(=O)C(=O)O	1782746270	DIFMWMOIYNMASN-OAQYLSRUSA-N	413.430	-0.589	30	20	HBED	
C[C@@H](S)C(=O)N1CC[C@@]2(CN(C(=O)CS(=O)(=O)N3CCCC3)CCO2)C1	1783894783	ONJBZOWVIWHBKF-CZUORRHYSA-N	405.542	-0.440	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](CC)NC(N)=O)[C@H]2C1	1787409166	SVRORWRSOYKMKD-JONQDZQNSA-N	424.498	-0.078	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)Cn3cncn3)[C@H]2C1	1788723441	OASJLCDREMYOPN-ADHGMGHFSA-N	403.483	-0.068	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)n3cnnn3)[C@H]2C1	1791684972	HFDPODAZXXCMIX-UMTODZBQSA-N	417.470	-0.928	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)[C@H](O)N1CCOCC1)C2	1792566125	SMCMDOZWRKJXOJ-RFXUQZQGSA-N	406.483	-0.866	30	20	HBED	
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@H]1CCCCO1)n1cnnn1	1797818705	ZKKBRRGYHAJUHA-JMIZBKKASA-N	421.458	-0.647	30	20	HBED	
CC(C)Oc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C(O)O)C3)cc1C#N	1801846614	JMUUFKZRRWXACO-SCAQPMJSSA-N	403.435	-0.141	30	20	HBED	
NC(=O)c1nccnc1C(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812881659	YNGXQHFDXFGXSY-FZKQIMNGSA-N	422.401	-0.622	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)C3=C(C)OCC3)C2)C1	1829765500	YJOPEWQRBRIMAL-NYPGBQQYSA-N	419.478	-0.005	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCO[C@]3(COCCN(C(=O)CCC(N)=O)C3)C2)cc1	1829908020	VSHXEFWJZJDRPN-NRFANRHFSA-N	414.462	-0.177	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccccc3=O)C2)C1	1831393999	SXSNNMICWPMODG-DYESRHJHSA-N	417.462	-0.657	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC([C@@H]2CCCCN2C(=O)CN(CCO)CCO)CC1	1831481097	FEWKVSDKABRHLK-ICSRJNTNSA-N	423.554	-0.069	30	20	HBED	
N#CCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccn4c(O)nnc34)C2)C1	1834757915	BHBIZZGYCXVMDM-SFHVURJKSA-N	400.395	-0.581	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(C#N)cc3)C2)C1	1835257551	NSYUQQXQRQQFJK-IBGZPJMESA-N	421.475	-0.327	30	20	HBED	
Cn1ncnc1C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837440900	FZVGRBGBSQYFOF-GWJWUGQSSA-N	419.486	-0.643	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)COCCO)C3)C2)c1	1838907934	XCHGQHVXNZTBMK-HXUWFJFHSA-N	403.435	-0.363	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](O)C(C)C)C2)C1	1839173214	FHMYBUKUQPMWKC-XLIONFOSSA-N	412.483	-0.031	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(=O)C3CC3)C2)C1	1839173308	JKFRLOJFIDOXQB-FQEVSTJZSA-N	408.451	-0.069	30	20	HBED	
CCOc1cnc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cn1	1840041169	WAYFORQJNRZCKR-IBGZPJMESA-N	418.406	-0.967	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)COc3cccnn3)CCO2)C1	1840408019	BVELUPBKTBACHU-OXJNMPFZSA-N	420.466	-0.097	30	20	HBED	
CC(C)Oc1ccc(NC(=O)C(=O)N2CCN(CCS(N)(=O)=O)CC2)cc1C#N	435839767	IHNHFUFBQXJGGC-UHFFFAOYSA-N	423.495	-0.283	30	20	HBED	
N#CCNC(=O)CNC(=O)N[C@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1	511900620	IUTOASUMUOBKLK-AWEZNQCLSA-N	402.459	-0.779	30	20	HBED	
CN(CCCNC(=O)CN1C[C@H](C#N)[C@@]2(C1)C(=O)Nc1ccccc12)S(C)(=O)=O	513583170	WDABPZRNDJKVLI-IFXJQAMLSA-N	419.507	-0.270	30	20	HBED	
COC[C@H](NC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1)[C@H]1CCCO1	558353767	LKDFSUKOFLYWJP-JKSUJKDBSA-N	404.471	-0.441	30	20	HBED	
CCS(=O)(=O)N1CC(CNC(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1	579774318	RVRAIVOZPVMNGF-UHFFFAOYSA-N	400.482	-0.766	30	20	HBED	
Cc1nn(C)c(C)c1C(=O)C(=O)NCC#CCNC(=O)C(=O)c1c(C)nn(C)c1C	681339762	QRFMUCRCVIOVFQ-UHFFFAOYSA-N	412.450	-0.311	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)cc1	749849192	XLZUMUNUGQNENZ-MRXNPFEDSA-N	411.505	-0.238	30	20	HBED	
C[C@@H](C#N)Oc1ccccc1NC(=O)C(=O)NCCS(=O)(=O)N1CCOCC1	780047507	MRQZLOJRYYNICP-ZDUSSCGKSA-N	410.452	-0.306	30	20	HBED	
COCCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccccc2O[C@H](C)C#N)CC1	780062810	RGIRJLXRMIDTPO-OAHLLOKOSA-N	417.466	-0.177	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NC[C@@H]1CN(C(=O)c2ccccc2)[C@H]2CCN1C2)[C@H]1CCCO1	809305992	LUTXNBLWZQKLTR-ZGXWSNOMSA-N	424.501	-0.002	30	20	HBED	
CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cnn(CC(F)F)c2)c1=O	814250083	HHNLJTCHISFUNJ-UHFFFAOYSA-N	411.434	-0.343	30	20	HBED	
CC(=O)NCCNC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1	918242350	VYRPGDHSPMEXQA-RCCKNPSSSA-N	409.468	-0.310	30	20	HBED	
CCN(C[C@@H](C)C#N)C(=O)COC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	918813324	ANYRGEOBDSQXBX-STQMWFEESA-N	412.468	-0.297	30	20	HBED	
COCC#CCN1CCOC[C@H]1c1n[nH]c(CNC(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)n1	1130849709	PBNWEAHQFLHRSR-ZHHZMWCQSA-N	401.467	-0.133	30	20	HBED	
CN(C)C(=O)CCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1	1297975137	ZEPBYHFHGVLRQN-UONOGXRCSA-N	410.500	-0.223	30	20	HBED	
CNS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@](F)(C#N)C1	1618844965	PRRHOBXBEMCOLU-SMDDNHRTSA-N	420.492	-0.829	30	20	HBED	
C[C@H](C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC(=O)O)C2)N1C[C@@H]2C[C@H]2C1	1779261602	BDKPQDGZGMUWIP-QTIHUPTLSA-N	403.479	-0.072	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@@]2(CN(C(=O)CCc3nc(N)n[nH]3)CCO2)C1	1781395449	AYMFRTQMFPNWIF-SCLBCKFNSA-N	407.475	-0.050	30	20	HBED	
CC(=O)c1cc(C(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)C#CC(=O)O)C2)n[nH]1	1782011284	WGGOCZIYFLJWDA-DNVCBOLYSA-N	402.407	-0.172	30	20	HBED	
N#Cc1ccc(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)[C@@H]4C[C@H](O)CN4)C[C@@H]32)cc1	1783604795	GQSNRHBPZOZDFB-HVTWWXFQSA-N	412.490	-0.197	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCCS1(=O)=O)C2	1793360735	ZQANTLFIQSHSPZ-RBZJEDDUSA-N	400.497	-0.256	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1797967602	JRTYSZZQRFHFDB-MJYALJLWSA-N	423.514	-0.801	30	20	HBED	
CN1CCN(CCC(=O)N2CCCC3(CCN(C(=O)C#CC(=O)O)CC3)C2)CC1	1809554266	DPURLXXGTFCLGT-UHFFFAOYSA-N	404.511	-0.057	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCN3C(=O)C=CC3=O)CCO2)C1	1832024499	HGXRCEGBYUSTBQ-KKSFZXQISA-N	419.478	-0.030	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)COCCOC)CCO2)C1	1835242380	XSFLJJZUUYWVMI-OXJNMPFZSA-N	414.499	-0.321	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@@]2(CN(C(=O)CCC#N)CCO2)C1)[C@H]1SC(=N)NC1=O	1835357406	WVXBCCFWMPGOHE-WPKBUWHJSA-N	423.495	-0.451	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccn3ccnc3c1)CCO2	1836988945	OGVSGHYYWIHVAQ-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](COC)NC(C)=O)CCO2	1837737354	SZQGZNXZDLRQFX-VPWXQRGCSA-N	411.499	-0.194	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=C(/C)C(=O)O)C2)C1	1839175939	MFSHOQBQTWJEFJ-WKSDAVQWSA-N	424.450	-0.017	30	20	HBED	
CN(C)C(=O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc(CC#N)cc1)CCO2	1839362403	PVNZBWRJKXUTCK-OAQYLSRUSA-N	414.462	-0.089	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc4ccoc4c3)C2)C1	1840041846	KOWDPWFMNYSRDS-HXUWFJFHSA-N	413.386	-0.014	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)C(F)(F)c3ccco3)C2)C1	1840044689	RSRGIKNAKQOBAO-QGZVFWFLSA-N	412.345	-0.084	30	20	HBED	
C[C@@H](Cc1ccccn1)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840334998	DHMRTDMVFDFEDK-HRAATJIYSA-N	415.446	-0.195	30	20	HBED	
C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1CCN(Cc2ccc(C#N)cc2)CC1	23084757	RAAXOXWGVQDEDM-CQSZACIVSA-N	410.478	-0.073	30	20	HBED	
C[C@@H]1CCCCN1C(=O)CN1CCN(C(=O)C(=O)Nc2ccn(CCC#N)n2)CC1	444508788	SDZPRARMBCHJLL-MRXNPFEDSA-N	415.498	0.280	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccco2)c(=O)n1Cc1ccon1	480929056	CTMCAUBTIQMKSZ-UHFFFAOYSA-N	400.416	-0.195	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H](C)CN2C[C@@H](C)C[C@@H](C)C2)CC1	481046565	VTCMQMKMLOOPPP-KSZLIROESA-N	407.559	-0.085	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccnc2OCCOC)CC1	491260416	VFIQBUIIDZZVMV-UHFFFAOYSA-N	405.455	-0.508	30	20	HBED	
C[C@H](CC#N)N(C)S(=O)(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	510006176	RGAUWVRXOXZSQL-LLVKDONJSA-N	405.458	-0.059	30	20	HBED	
COCc1nc([C@@H]2COCCN2C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)no1	516608926	XGIOHGVZRHBYHH-AWEZNQCLSA-N	421.435	-0.034	30	20	HBED	
COc1ccc(C#N)cc1NC(=O)C(=O)NCCNS(=O)(=O)c1cccnc1	533461109	YMHZGGRRYOITTJ-UHFFFAOYSA-N	403.420	-0.005	30	20	HBED	
CN(C)C(=O)[C@@H]1CC[C@H](CNC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)O1	538234194	FIAWUZIBJAHLHY-ZBFHGGJFSA-N	408.480	-0.069	30	20	HBED	
CC(C)NC(=O)CNS(=O)(=O)CCC(=O)N1CC[C@H](Oc2ccc(C#N)cn2)C1	553240995	JEHADIFFBMIEEN-HNNXBMFYSA-N	423.495	-0.233	30	20	HBED	
C=CCSCCNC(=O)C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1	555984805	PARHISYISZPYSS-UHFFFAOYSA-N	404.492	-0.090	30	20	HBED	
N#Cc1ccc(N2CCC[C@H](NC(=O)C(=O)N3CCO[C@H](C(N)=O)C3)C2)c(F)c1	561789435	LGIWCGKFUFDFGT-BBRMVZONSA-N	403.414	-0.505	30	20	HBED	
COCc1nc2n(n1)C[C@@H](NC(=O)C(=O)N1CCN(c3ncccc3C#N)CC1)CC2	576431182	KSDFLTDGQFRZAQ-HNNXBMFYSA-N	424.465	-0.529	30	20	HBED	
Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)NCCn2cnc(C#N)n2)cc1C	588020886	DULKWORYWBBDBJ-ZBFHGGJFSA-N	418.479	-0.293	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2cc(Cl)ccc2F)c(=O)n1CC(N)=O	611078608	RKDIPVYMRVASFA-UHFFFAOYSA-N	420.853	-0.031	30	20	HBED	
C=C(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)N(C)C)CC1	670194668	QTONMRTZJGZDTE-CQSZACIVSA-N	413.548	-0.325	30	20	HBED	
CNC(=O)C[C@@H]1SC(=Nc2ccc(OC)nc2)N(CC(=O)NCCOC)C1=O	726887463	FJQQUICMJFFOAF-LBPRGKRZSA-N	409.468	-0.080	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)Cc2c(C)nc(-c3cccnc3)nc2O)CC1	728531864	UHCDNJQZVBEEGE-UHFFFAOYSA-N	408.462	-0.011	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@H](C)N2C(=O)[C@H]3CCCC[C@H]3C2=O)CC1	733150079	AEOUFAZFAUVJPL-YESZJQIVSA-N	402.495	-0.166	30	20	HBED	
C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)CS(=O)(=O)CCOC)c1	749504181	CVOWBXZTWRMBAQ-UHFFFAOYSA-N	408.476	-0.079	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCN(CC)CC2)sc(=Cc2cncs2)c1=O	758090339	PVBSKPIXCYDJTI-UHFFFAOYSA-N	413.528	-0.333	30	20	HBED	
COC(=O)Cn1cc(CCOC(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)nn1	772682133	OTHYZBDLEAVBIA-LBPRGKRZSA-N	421.435	-0.225	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@@H]1CCN(S(C)(=O)=O)C1	1144660747	KFRVWLOJJJMCNJ-DGCLKSJQSA-N	400.482	-0.625	30	20	HBED	
N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CN2C[C@H](C(N)=O)[C@@H](C(N)=O)C2)CC1	1307930340	RSSOMSGICLPZKW-YESZJQIVSA-N	416.457	-0.947	30	20	HBED	
CN1CCN(c2nnc(-c3cccc(C#N)c3)n2CCNS(C)(=O)=O)CC1=O	1503682804	YYOSHPQHEOJXFL-UHFFFAOYSA-N	403.468	-0.356	30	20	HBED	
COCCN(C)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1	1712426566	VBWAHNJOPVEMPT-GJZGRUSLSA-N	412.516	-0.513	30	20	HBED	
O=C1C[C@@H](C(=O)N2CCO[C@@]3(CCN(C(=O)/C=N/N4CCCCC4)C3)C2)CCN1	1779020579	QNDRAFSYLOSNLL-KSWTUVBBSA-N	405.499	-0.186	30	20	HBED	
NC(=O)[C@H](N)CCC(=O)N1CCO[C@@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1779064761	NJEJRTVZJHPSLA-IIBYNOLFSA-N	420.510	-0.892	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@@]2(CN(C(=O)Cn3ccncc3=O)CCO2)C1	1781397934	GZBCSWPYASPQTB-HNAYVOBHSA-N	405.455	-0.126	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](COC)NC(C)=O)C[C@@H]21	1784484632	FCBJTSSRDFFPNA-HILJTLORSA-N	409.483	-0.845	30	20	HBED	
CN[C@H](CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(C)(C)NCCC#N)[C@H]2C1)C(=O)O	1786857844	GQVUIEIGBCICIZ-JONQDZQNSA-N	423.514	-0.689	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(=O)cco1	1794998976	ZWBHZBWXEPIPLJ-CNWIRUGESA-N	401.419	-0.299	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCc1nc(N)n[nH]1	1797624916	ITMPPUKRVMXSGX-ZWUHOBOKSA-N	406.487	-0.518	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)NC(=O)CCC	1797924230	LNTOEILVZLTNOV-YQVMXACGSA-N	420.510	-0.261	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3n[nH]c(C)c3F)CCO2)C1	1833667485	USZHEBSWNAUDKO-LIRRHRJNSA-N	408.430	-0.034	30	20	HBED	
NC(=O)CC[C@H](N)C(=O)N1CCC(OC2CCN(C(=O)C#CC3CC3)CC2)CC1	1836823548	IKHOFAJZNHTHKA-SFHVURJKSA-N	404.511	-0.009	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CC2(CCCN2C(=O)CN2C(=O)C=CC2=O)C1	1846460487	RRDNRSLPNKKBBO-SVYXSEEQSA-N	404.423	-0.356	30	20	HBED	
COc1cc(CN2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)ccc1C#N	442882037	PBEJULPKORMDIR-KRWDZBQOSA-N	406.508	-0.012	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cccc(OC)n2)c1=O	479401184	VTZJJXKNKHZTQZ-UHFFFAOYSA-N	412.471	-0.139	30	20	HBED	
COC(CNS(=O)(=O)N(C)[C@@H](C)CC#N)CNS(=O)(=O)N(C)[C@@H](C)CC#N	509223208	KDLBKFXPHREMOR-STQMWFEESA-N	424.549	-0.862	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCN(c3ncccc3C(N)=O)CC2)CC1	512421495	SBSBKKCQFQWSSG-GOSISDBHSA-N	413.526	-0.005	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)CCN1CCN(C(=O)[C@H]2CCCO2)CC1	521118676	IODGDZYKDUOTLO-LJQANCHMSA-N	421.542	-0.226	30	20	HBED	
Cc1ccc(C(=O)C(C#N)=c2sc(=Cc3ccnn3C)c(=O)n2CC(N)=O)cc1	545194703	ONYRZEUVQUPSNL-UHFFFAOYSA-N	407.455	-0.177	30	20	HBED	
CN(C)C(=O)CN1CCC(NC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	562132022	IAPXIUSZKXPNMP-UHFFFAOYSA-N	407.496	-0.495	30	20	HBED	
N#Cc1ccncc1N1CCN(CC(=O)NC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	562379203	AAFNXVJJSLLTGD-CQSZACIVSA-N	406.468	-0.912	30	20	HBED	
CNS(=O)(=O)[C@H]1CCN(C(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)C1	582996691	SPJNEEHUWZJTKI-NSHDSACASA-N	403.424	-0.772	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)o2)CC1	728532661	GMYJYHREZOOCAA-UHFFFAOYSA-N	408.480	-0.429	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)CC1	728534559	NDWYGQIDUGAYJO-UHFFFAOYSA-N	404.492	-0.484	30	20	HBED	
Cn1nnnc1-c1cccc(S(=O)(=O)NCCN/C(O)=C2\N=CC=CC2=O)c1	742294761	CKKFENCKYOSLPE-JQIJEIRASA-N	403.424	-0.318	30	20	HBED	
C#CCN1CCN(C(=O)CN2CCC[C@@H](S(=O)(=O)N(C)CCOC)C2)CC1	753786929	XKLCTAXJBWSQST-QGZVFWFLSA-N	400.545	-0.864	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CC(n2cc([C@@H](C)O)nn2)C1	779559206	RCIDSRZMGBYNOV-VXGBXAGGSA-N	404.452	-0.047	30	20	HBED	
C#CCN(C(=O)C(=O)N1C[C@H](C(=O)NC)Oc2ccccc21)[C@H]1CCS(=O)(=O)C1	783481811	XYYFLXMXEIATHP-XJKSGUPXSA-N	419.459	-0.825	30	20	HBED	
CCOC(=O)CON=C(C(=O)NCc1ncccc1S(C)(=O)=O)c1cc[nH]n1	787708551	DEKDTYSYPCPCLG-UHFFFAOYSA-N	409.424	-0.192	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)CC1	1319799028	QICVVVAYJFJNKH-ROUUACIJSA-N	411.572	-0.517	30	20	HBED	
CN(C)S(=O)(=O)CCS(=O)(=O)N[C@H]1CCCN(c2ccc(C#N)cc2)C1=O	1663336295	SVNFDXZMRATHCP-HNNXBMFYSA-N	414.509	-0.136	30	20	HBED	
O=C1CC(C(=O)N2CCO[C@]3(CCN(C(=O)/C=N/O[C@@H]4CCCCO4)C3)C2)=NN1	1779103040	MGTSKDMOJYWQTI-FAEOQQOKSA-N	407.427	-0.779	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CCN1CCOC1=O)C2	1782010167	GGNKRXKJDQASAE-AUUYWEPGSA-N	407.423	-0.569	30	20	HBED	
O=C(Cn1ccnn1)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@H]3CCCCO3)C[C@@H]21	1787120074	GQKYADMCDLOINL-JGJYPITISA-N	420.470	-0.213	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1C(=O)C=CC1=O)C2	1793354176	MJRRCYVJSRXXMA-ZTENYAIWSA-N	405.451	-0.518	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccnn1CC	1794885144	PSIQOPZTWPJSFR-XOGJXXCJSA-N	401.467	-0.035	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCSC(=N)N)C2	1795598644	PYZUWBAPAWZJRZ-AGGWBTHJSA-N	410.544	-0.125	30	20	HBED	
Cn1ncnc1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@@H]1CCCCO1	1797811738	SJTZYZZAAGXGQR-YPNLISEHSA-N	406.443	-0.453	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@H]1CCN(C(=O)C2=NNC(=O)C2)[C@@H]1c1cccnc1	1802483422	RFGMZBGMUCOUOT-JTTZZOPQSA-N	424.461	-0.178	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3nccnc3OC)C2)C1	1831388363	XUDBPKBPLMLWDD-FOIQADDNSA-N	418.450	-0.407	30	20	HBED	
CC(C)(O)CC(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835674251	HFWBGZPWZWGCHY-FQEVSTJZSA-N	410.515	-0.114	30	20	HBED	
C[C@@H](Nc1cccnc1)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1835696866	ZXMUULCDXUGSIU-FOIQADDNSA-N	416.434	-0.574	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccnn3)CCO2)C1	1836210825	SGDWUYXIKLZPLN-LJQANCHMSA-N	421.454	-0.756	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC(OC2CCN(C(=O)[C@@H]3C[C@H](O)CN3)CC2)CC1	1836861387	VPHNNPQXAYBVEX-BXWFABGCSA-N	407.511	-0.254	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1837735086	FPNGQDONSNLSMG-OXJNMPFZSA-N	422.482	-0.712	30	20	HBED	
COCCOCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1838734629	GYNFRWYCUZDRIW-IBGZPJMESA-N	406.439	-0.381	30	20	HBED	
N#CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1nn[nH]c1C(F)(F)F)CCO2	1838763963	ZWXGMTMEQCVILQ-CQSZACIVSA-N	402.333	-0.193	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1nc3ccccc3o1)CCO2	1839503052	IEGHNHBGIJLGTO-FQEVSTJZSA-N	413.386	-0.014	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc3cccnn3c1)CCO2	1839562330	WEXJMEMYSDCHJC-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCc4nc(O)nc(O)c4C3)C2)C1	1839807058	LEFREMYUHZQTMX-XCLFUZPHSA-N	416.434	-0.918	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)CCOc3ccccc3)C2)C1	1840041345	HMAFRXDBJFFKQD-NRFANRHFSA-N	416.430	0.000	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)C(=O)N1CCN(C(=O)CN2CCOCC2)CC1	430410522	RDPPDQAYBYXLOA-AEFFLSMTSA-N	408.499	-0.913	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)N3CC[C@@H](S(N)(=O)=O)C3)n2)c(F)c1	440289054	HEHHOHGGEARRTN-LLVKDONJSA-N	406.399	-0.289	30	20	HBED	
N#CC1(CS(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)CCCCC1	444035896	KCORMWQEMAHNEZ-GJZGRUSLSA-N	405.542	-0.122	30	20	HBED	
COCCN1CCN(C(=O)C(=O)Nc2nn(-c3ccc(C#N)cn3)cc2C)CC1=O	460710439	SBXSHGPVQQLUEA-UHFFFAOYSA-N	411.422	-0.297	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1CCCn1c(=O)c2c(ncn2C)n(C)c1=O	464853353	CEDVOBORCITYGF-CQSZACIVSA-N	423.481	-0.304	30	20	HBED	
CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H]1CCC(=O)N1Cc1cccc(C#N)c1	476009948	TUTLDOUVHLYMPO-IAGOWNOFSA-N	411.462	-0.098	30	20	HBED	
CC(=O)N1CCC[C@](O)(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1	505119701	JWMSFQGGNDKTSA-LJQANCHMSA-N	420.491	-0.235	30	20	HBED	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)C(=O)NCC(=O)NCC#N)cc2)C1	509011801	CIODOCUNPGQQMO-CYBMUJFWSA-N	421.479	-0.198	30	20	HBED	
COc1cccc(C=c2sc(=C(C#N)C(=O)CC(C)C)n(CC(N)=O)c2=O)n1	577453436	FTMLDFVHFZVDKI-UHFFFAOYSA-N	400.460	-0.083	30	20	HBED	
CNC(=O)[C@@H]1CN(c2cc(C)nc(N3CCO[C@@H](C(=O)NC)C3)c2C#N)CCO1	589114269	LHIFYJDJQQWEMC-JKSUJKDBSA-N	402.455	-0.836	30	20	HBED	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H](CNS(N)(=O)=O)C2)c1	606833299	PILCEJWCQJWNCD-ZDUSSCGKSA-N	416.525	-0.204	30	20	HBED	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)C(=O)NC(C)C)CC2)cc1	683937247	QYGXCMIIGMZSGN-UHFFFAOYSA-N	422.507	-0.040	30	20	HBED	
C#CCSCCNC(=O)C(=O)Nc1cnn(CC(=O)N2C[C@@H](C)O[C@H](C)C2)c1	762468192	BJVWTUSYJHUIMW-ZIAGYGMSSA-N	407.496	-0.060	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2ccnn2-c2ccc(F)cc2)c(=O)n(C)c1=O	794522863	FTQKCHUSQBFDIN-UHFFFAOYSA-N	406.399	-0.279	30	20	HBED	
CC(C)N(CCCNC(=O)COC(=O)[C@H](C)n1cnc(C#N)n1)S(C)(=O)=O	798745041	FLSZCPNBLZPWSW-LBPRGKRZSA-N	400.461	-0.570	30	20	HBED	
N#C[C@]1(F)CCN(c2nnc([C@H]3CCC(=O)N3)n2CC2(C(N)=O)CCOCC2)C1	1505316923	YYHAHJFBKPZNCP-KZULUSFZSA-N	405.434	-0.047	30	20	HBED	
CNS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1618842833	HFSTZULZDGLCSK-HNNXBMFYSA-N	419.515	-0.596	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1S(=O)(=O)CCS(=O)(=O)N(C)C	1668036979	VQWZNBGZOAZPDG-LBPRGKRZSA-N	402.502	-0.920	30	20	HBED	
N#Cc1cccc(C(=O)N2CC[C@]3(CN(C(=O)CN4C(=O)C=CC4=O)CCO3)C2)c1	1780598305	NXLNIMXBUQZEKG-NRFANRHFSA-N	408.414	-0.073	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1CCO[C@@]2(CCN(C(=O)CN(CCO)CCO)C2)C1	1783258736	PTHMCJCMQAWHSM-WIYYLYMNSA-N	409.527	-0.129	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCCS1(=O)=O)C2	1797711333	SCXWLXXRVRGZRE-DGADGQDISA-N	414.524	-0.274	30	20	HBED	
N#Cc1cccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CN2CC(=O)NC2=O)C3)c1	1798858788	TXBZVUYEYIGVMJ-JLVBRIDZSA-N	411.418	-0.687	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCCC2(CCN(C(=O)C[C@H]3NC(=O)NC3=O)CC2)C1	1806001516	FQUIUTLZNJPZAP-LSDHHAIUSA-N	404.467	-0.146	30	20	HBED	
CN(CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)C1(C#N)CC1)CC2)C(=O)C(=O)O	1824669411	BKENAZKANTYHAY-VIFPVBQESA-N	405.436	-0.098	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCCCO3)C2)C1	1829762418	JXFHESCLQHYWEA-SXQBJFQMSA-N	421.494	-0.130	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)C(=O)C3CC3)CCO2)C1	1830595632	IDGVZLAQBNZVKJ-FQEVSTJZSA-N	406.483	-0.296	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1)N1CCN(C)CC1	1831218363	PHNYURSGJQTIJX-GCJKJVERSA-N	418.538	-0.508	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCC(=O)NCCC)C2)C1	1831387359	GGRNTKPGKIECAH-LAUBAEHRSA-N	423.510	-0.213	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccnc(C)n3)C2)C1	1831392140	JHXBULNSFAECHP-QRWLVFNGSA-N	402.451	-0.107	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CSC(=N)N)C2)C1	1831425122	QTUPSNGTFCYEIQ-CXAGYDPISA-N	400.501	-0.339	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccccc3=O)C2)C1	1831425334	TUGFOGUIWKBFHA-LAUBAEHRSA-N	419.478	-0.104	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc(O)nn3)CCO2)C1	1833834644	MYIRTEVXPVOGMM-FOIQADDNSA-N	420.466	-0.175	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCN(C)CC3)CCO2)C1	1836667930	FMUHQZMNMYSWNL-NQIIRXRSSA-N	424.542	-0.719	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCCC3=O)C2)C1	1837397396	PZMZFMDRLLQWDZ-IERDGZPVSA-N	423.510	-0.362	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C(=O)OC)CC3)C2)C1	1837402826	FUIBWISVMYTQHK-QRWLVFNGSA-N	424.494	-0.031	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](COC)NC(C)=O)CCO2	1837736036	FYQXENSGEWMGOY-FXAWDEMLSA-N	409.483	-0.603	30	20	HBED	
N#CCc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)CNC(N)=O)C3)C2)cc1	1839364557	HFTCVJOZRWILNP-FQEVSTJZSA-N	415.450	-0.509	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1840042251	JAAILKZMWRNHQK-FUNKKEAFSA-N	406.439	-0.998	30	20	HBED	
CCOC(=O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840885904	HLUBBQKMRQPSNW-IBGZPJMESA-N	410.423	-0.880	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)[C@@H](C)[C@@H]1SC(=N)NC1=O)C2	1841054642	ZLXQGUPCWOFWAQ-HDZKGBJQSA-N	419.507	-0.149	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NCc2cccc(N3CCCS3(=O)=O)c2)CCO1	409500261	JDDNMMCOYLYGAR-HNNXBMFYSA-N	400.482	-0.215	30	20	HBED	
CCN(C[C@H](C)C#N)S(=O)(=O)N1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1	409515484	UCQDIYYNZJWRQN-CYBMUJFWSA-N	418.545	-0.239	30	20	HBED	
CCN(CCNS(=O)(=O)N(C)C[C@H](C)C#N)S(=O)(=O)N(C)C[C@H](C)C#N	499495555	XJSBZNJYUXOQRB-ZIAGYGMSSA-N	408.550	-0.430	30	20	HBED	
Cn1c(=O)c2ccc(C(=O)N(CCC#N)CCN3CCOCC3)nc2n(C)c1=O	502586719	GHFDLEKJLZHEDZ-UHFFFAOYSA-N	400.439	-0.680	30	20	HBED	
COc1ccc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CC(N)=O)c2=O)s1	532165025	ILOCHUHNUAHHNR-UHFFFAOYSA-N	404.473	-0.753	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC2C[C@@H]3CC[C@H](C2)N3CC(=O)N(C)C)C1=O	553205324	BIUXCUXIHJTPOX-AGUYFDCRSA-N	405.455	-0.837	30	20	HBED	
C=CCNS(=O)(=O)c1cc(C(=O)N(CC(N)=O)CC(=O)OCC)ccc1F	749584733	OIDSICBHAFLZQX-UHFFFAOYSA-N	401.416	-0.219	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)C1=O	757586644	FLIRLJVVWZKPHR-NWDGAFQWSA-N	405.411	-0.162	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2ccc([N+](=O)[O-])cc2)c1=O	758077890	DUBFLVXTSQMXSD-UHFFFAOYSA-N	412.427	-0.283	30	20	HBED	
Cn1cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(-c2cccs2)n1	769584577	HXUYCVFDKIHDPR-UHFFFAOYSA-N	408.465	-0.142	30	20	HBED	
Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)NC1(C#N)CCC1	784200584	VLMHOHSZKRXRAF-UHFFFAOYSA-N	410.452	-0.235	30	20	HBED	
N#C[C@H](C(=O)CN1CCOCC1=O)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2	790769148	VSODQNQKDBZFDQ-SNVBAGLBSA-N	404.335	-0.128	30	20	HBED	
CN(C)CC(=O)N1CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1	913210806	PMYVUSHWENTXNF-UHFFFAOYSA-N	407.496	-0.652	30	20	HBED	
C=CCNc1nc(C(=O)OCC(=O)NC(=O)N[C@@H]2CCS(=O)(=O)C2)cs1	916436064	VILSGNSKWDGKPI-SECBINFHSA-N	402.454	-0.089	30	20	HBED	
C=C(Cl)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C(=O)NC)C1	1301045734	WDACCXJRSKLKCC-VXGBXAGGSA-N	403.892	-0.116	30	20	HBED	
CNS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@](F)(C#N)C1	1618844962	PRRHOBXBEMCOLU-BXUZGUMPSA-N	420.492	-0.829	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1ccc3c(n1)NC(=O)CC3)CCO2	1783562723	PHAXWQDCTRXNSU-FQEVSTJZSA-N	412.402	-0.502	30	20	HBED	
C=CCSCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CC(=O)NC3=O)[C@H]2C1	1785027654	OKNUNBZIFUHNQD-IHRRRGAJSA-N	410.496	-0.563	30	20	HBED	
N#CCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cc3cn4c(nc3=O)SCC4)[C@H]2C1	1789708440	UYRBSMAHTZVUHL-QEJZJMRPSA-N	417.491	-0.215	30	20	HBED	
N#Cc1cc(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)[C@@H](N)CN)C[C@@H]32)ccc1F	1789906572	KXKURKHNBASWAG-IKICRFKJSA-N	403.458	-0.494	30	20	HBED	
O=C1C[C@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)/C=N/O[C@H]4CCCCO4)C[C@@H]32)CN1	1790856124	ASVGPWJNFCFGEM-JEWPQXQCSA-N	422.482	-0.369	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797743178	UJECODFRBRECGZ-YGVZQAFMSA-N	424.498	-0.337	30	20	HBED	
C=CCC(F)(F)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](O)N1CCOCC1)C2	1800547060	UWIIDMZJIQLKHL-LXTVHRRPSA-N	403.426	-0.562	30	20	HBED	
O=C(O)C#CC(=O)N[C@H]1CCc2nc(NC(=O)[C@H]3CCCS3(=O)=O)sc2C1	1824939470	KEMZBCMWQIYSQM-JOYOIKCWSA-N	411.461	-0.280	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc(OC)cn3)C2)C1	1831391352	NVNIQBWOZVVMJF-YWZLYKJASA-N	418.450	-0.407	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC1CCN(C2CCN(C(=O)[C@@H](N)CN)CC2)CC1	1834715366	YQEITQNQJWIYJR-KRWDZBQOSA-N	407.563	-0.874	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3)C2)C1	1835673925	BINRJOYFLDTTRG-YWZLYKJASA-N	421.498	-0.997	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCc3nc(N)n[nH]3)CCO2)C1	1837277244	IHMMLGZTZONENC-LIRRHRJNSA-N	406.487	-0.012	30	20	HBED	
C[C@@H](C#N)CN(C)S(=O)(=O)NCCCCNS(=O)(=O)N(C)C[C@@H](C)C#N	409473798	HJCCCTWWZOUQLB-KBPBESRZSA-N	408.550	-0.382	30	20	HBED	
CCN(C[C@@H](C)C#N)S(=O)(=O)NCCC(=O)N1CCN(c2ncccn2)CC1	410105549	NBFJOJZMFBXDQR-HNNXBMFYSA-N	409.516	-0.169	30	20	HBED	
C=CCNc1nnc(S(=O)(=O)CC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)s1	479019095	DHZRMHBMPNVHDB-JTQLQIEISA-N	408.527	-0.055	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCCN(C(=O)NCC(=O)NCC#N)CC2)cc1	511923465	QAAQSODPBHAJIM-UHFFFAOYSA-N	409.468	-0.259	30	20	HBED	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H](CNS(N)(=O)=O)C2)cc1	523529324	NVIYYPUFQIVRFG-CYBMUJFWSA-N	416.525	-0.204	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(C(=O)NCCC(N)=O)cc2)C1=O	554427092	AAWGHJKDBXKECD-UHFFFAOYSA-N	401.379	-0.793	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCc2nnc3n2CCCCC3)CC1	555803433	KQMOBNFUAQNNNJ-UHFFFAOYSA-N	417.514	-0.890	30	20	HBED	
C=C(C)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1	582858436	NMXWDAAVFRAHAC-CYBMUJFWSA-N	410.438	-0.352	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2nnn(-c3ccc4c(c3)OCCO4)c2C)CC1	731477825	ZOBQMQCNNUWPSD-UHFFFAOYSA-N	424.461	-0.146	30	20	HBED	
CN(CC(=O)NS(=O)(=O)CCCC#N)S(=O)(=O)c1cccc([N+](=O)[O-])c1	776123209	ZAPVQVMVLFQKLI-UHFFFAOYSA-N	404.426	-0.035	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CC(n2cc([C@@H](C)O)nn2)C1	779558698	LKFCWDBDUOOXMY-NWDGAFQWSA-N	404.452	-0.047	30	20	HBED	
CCOC(=O)Nc1ccc(NC(=O)C(=O)N2CCN3C(=O)NC(=O)[C@@H]3C2)cc1C#N	785211315	LKZVQRDLDJTOLE-ZDUSSCGKSA-N	414.378	-0.172	30	20	HBED	
C[C@H](OC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NC1(C#N)CCC1	787616478	XSEAEJMPGAATNN-NSHDSACASA-N	402.411	-0.682	30	20	HBED	
CN(C)S(=O)(=O)c1ccc(NC(=O)NCCN/C(O)=C2/N=CC=CC2=O)nc1	797653426	SFQTVEFWSDZPQJ-PFONDFGASA-N	408.440	-0.020	30	20	HBED	
C/N=C(/NCCN1CCOCC1)NCc1ccc(S(=O)(=O)NCCOC)cc1	849069078	KWPQYERBORHYON-UHFFFAOYSA-N	413.544	-0.392	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2c(C)nn(C)c2C)c(=O)n1CCOC	917355743	BHPQIDQXARNAKC-UHFFFAOYSA-N	401.492	-0.288	30	20	HBED	
C=CCNC(=O)[C@H](C)S(=O)(=O)c1nnc(N2CCOCC2)n1C[C@@H]1CCCO1	1117105822	VHFMCZBQVGJPID-KBPBESRZSA-N	413.500	-0.242	30	20	HBED	
C=CCNC(=O)[C@@H](C)S(=O)(=O)c1nnc(N2CCOCC2)n1C[C@@H]1CCCO1	1117105823	VHFMCZBQVGJPID-KGLIPLIRSA-N	413.500	-0.242	30	20	HBED	
N#CCC(=O)N1CCO[C@]2(CCN(C(=O)c3nc4c(=O)[nH]c5ccccc5n4n3)C2)C1	1778055210	ZCQQOEAMYUDHFE-HXUWFJFHSA-N	421.417	-0.072	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2CC[C@]3(CN(C(=O)CC[C@@H](N)C(N)=O)CCO3)C2)c1	1782056774	KSWUJHSTWJLGPF-UTKZUKDTSA-N	413.478	-0.097	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccnc1C(N)=O)C2	1793354623	FRLWBQQMOZMLGH-AYDFFVQHSA-N	402.451	-0.025	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)COC(C)C)C2)C1	1829763029	YZDDSPISAGZYHK-PRPIBZDOSA-N	409.483	-0.274	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3cnccn3)C2)C1	1831387979	OJVQLYZMMQEWJZ-OXQOHEQNSA-N	402.451	-0.486	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C3=NN(C)C(=O)CC3)CCO2)C1	1832370849	MXIDRBUBFXXKML-FOIQADDNSA-N	420.466	-0.911	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCC(N2CCC(NC(=O)C(=O)N(C)C)CC2)CC1	1834630694	NBQIYROTDFYOST-WAYWQWQTSA-N	419.526	-0.495	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccnc3)C2)C1	1839174201	MHLNZVIJGGZJKT-HXUWFJFHSA-N	420.466	-0.151	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@]2(C1)CN(C(=O)Cn1ccncc1=O)CCO2	1839662442	OSUISYZYYRHGCV-LJQANCHMSA-N	422.507	-0.381	30	20	HBED	
CCn1nc(C)cc1C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041999	UOQSEPDKDPJUTQ-IBGZPJMESA-N	404.423	-0.631	30	20	HBED	
COc1ccsc1C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840042253	JAWPQBYDQWIVCB-GOSISDBHSA-N	408.432	-0.085	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)n1cnnn1)CCO2	1840473929	CFCDSWVSXGCPKT-PBHICJAKSA-N	410.500	-0.390	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCN([C@H]3CCN(c4ccccc4)C3=O)CC2)CCO1	410141565	HAPRYGTURKTXPP-MSOLQXFVSA-N	419.507	-0.121	30	20	HBED	
CN(C(=O)CN1CCN(S(=O)(=O)N2CCO[C@H](C#N)C2)CC1)C1CCCCC1	410147654	BXJHZJKXNMWFHB-QGZVFWFLSA-N	413.544	-0.136	30	20	HBED	
N#Cc1c(F)cccc1-n1ccc(NC(=O)C(=O)N2CC(n3cc(C(N)=O)nn3)C2)n1	442491131	IZECJWXTYOMZFL-UHFFFAOYSA-N	423.368	-0.405	30	20	HBED	
C=C(C)COCCNC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	475482160	VGCVTFVBCIBGBO-UHFFFAOYSA-N	424.479	-0.546	30	20	HBED	
Cn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cccc([N+](=O)[O-])c2)c1=O	480154999	SAGAIFWYGVPBJX-UHFFFAOYSA-N	400.416	-0.283	30	20	HBED	
Cc1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(=O)N2CCN(CC#N)CC2)cc1C	485422407	JUHOUECUHUPKRQ-QGZVFWFLSA-N	421.523	-0.116	30	20	HBED	
N#C[C@@H](c1cccs1)N1CCN(C(=O)CN2CCN(S(N)(=O)=O)CC2)CC1	539362900	XSKCGDATLQJFAK-AWEZNQCLSA-N	412.541	-0.722	30	20	HBED	
CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2ccnn2CCCOC)c1=O	555426501	NWVYLWMQFWZPRC-UHFFFAOYSA-N	419.507	-0.572	30	20	HBED	
N#C[C@@H](C(=O)CCN1C(=O)COc2ccccc21)C(=O)N1CCS(=O)(=O)CC1	732910267	NUDKHHCJZOMABO-ZDUSSCGKSA-N	405.432	-0.232	30	20	HBED	
C#CCNC(=O)c1ccc(N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)nc1	732912283	NUVGOMHIRUCNDF-IYBDPMFKSA-N	421.523	-0.079	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NC(=O)c2cn(CC(N)=O)nn2)cc1C(F)(F)F	744008457	BGZJSNHVGBAHNM-UHFFFAOYSA-N	402.314	-0.227	30	20	HBED	
CC(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N	756889030	YNZAPRYLFDRACZ-QLFBSQMISA-N	407.471	-0.011	30	20	HBED	
Cn1cc(S(=O)(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)c(=O)n(C)c1=O	758642961	SKYMBBDOZFSUJL-WDEREUQCSA-N	413.456	-0.879	30	20	HBED	
Cn1[nH]c(Br)c2c(=NCCNC(=O)Cn3cnc(C#N)n3)ncnc1-2	769184476	MIYYYQVSCGZFNE-UHFFFAOYSA-N	405.220	-0.809	30	20	HBED	
C=CCN1CC[C@@H](OC(=O)CNS(=O)(=O)c2ccc(CNC(C)=O)s2)C1=O	798626464	JTYNPTWOCKLAMK-CYBMUJFWSA-N	415.493	-0.007	30	20	HBED	
COc1ccc(CNC(=O)C(=O)N2CCN(C(=O)[C@H]3CCCN3C)CC2)cc1C#N	809501086	CTKJLYTZFRSRLM-QGZVFWFLSA-N	413.478	-0.052	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	887564429	NCLOTLWVZMPSEI-WDEREUQCSA-N	414.440	-0.905	30	20	HBED	
C=C[C@@H]1OCCC[C@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)Cn1cnc(C(N)=O)n1	1003116191	KQKFXEKZDABZEB-ZSAUSMIDSA-N	402.455	-0.394	30	20	HBED	
N#CCc1ccc(OC[C@H](O)CN2CCN([C@H]3CS(=O)(=O)C[C@H]3O)CC2)cc1	1261636964	CILSBWYRQNJHGP-NZSAHSFTSA-N	409.508	-0.732	30	20	HBED	
CN(Cc1nnc2n1CCN(C)C2=O)C(=O)C/N=C1/NS(=O)(=O)c2ccccc21	1303605272	XNJUFQPJLOIPSD-UHFFFAOYSA-N	417.451	-0.939	30	20	HBED	
CS(=O)(=O)N1CCN(CC(=O)Nc2ccccc2-n2ncc(C#N)c2N)CC1	1467880587	ISACEUJZPHQCQL-UHFFFAOYSA-N	403.468	-0.158	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)CN3CCN(C)CC3)C2)C1	1778265651	BACOVDZVBFTRIC-YLJYHZDGSA-N	409.531	-0.135	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1778850970	YBZGLLGVNBOKSB-DJJJIMSYSA-N	406.487	-0.278	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)[C@H]1COc3ccccc3O1)CCO2	1783558194	UAXKTEOBIPIDPX-OXQOHEQNSA-N	400.387	-0.256	30	20	HBED	
CS(=O)(=O)c1ccc(C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)nc1	1783558334	WWPKUABXBMXFIP-GOSISDBHSA-N	421.431	-0.983	30	20	HBED	
C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@]2(CN(C(=O)C(O)O)CCO2)C1	1783766539	YUDGBVIEQKYLCF-BFUOFWGJSA-N	413.471	-0.404	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CCN4C(=O)C=CC4=O)C[C@@H]32)CC1	1786694974	GUKZPKYPXTZLMU-KKUMJFAQSA-N	400.435	-0.415	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/O[C@H]3CCCCO3)[C@H]2C1	1788660435	OJIFSHZLJRSCAK-WADJPLDXSA-N	410.471	-0.370	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)CS(C)(=O)=O	1793366557	PKNSFYPXCLEDHS-DGADGQDISA-N	400.497	-0.705	30	20	HBED	
O=C(N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C/N=C/c1ccco1)[C@@H](O)N1CCOCC1	1798519288	USFWMKWAKXGQND-WORKFNSYSA-N	404.467	-0.013	30	20	HBED	
N#CCC(=O)NC[C@@H]1CCN(C(=O)CN2CCS(=O)(=O)CC2)[C@@H]1c1cccnc1	1806279668	CMTZHKGYDHMAFH-QFBILLFUSA-N	419.507	-0.269	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830058134	PXWWNWLKLUOBCR-IFXJQAMLSA-N	409.487	-0.300	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCCS3(=O)=O)C2)C1	1830061556	KSPGITGRRHMIOO-KDOFPFPSSA-N	413.496	-0.430	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)S)C2)C1	1831328355	GEYKFXZUYZSOHT-WWGRRREGSA-N	423.557	-0.911	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCSC(=N)N)C2)C1	1831392524	FFGMHBWQEWEBTN-KSSFIOAISA-N	412.512	-0.502	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccncc3O)C2)C1	1831397235	WFDXOIHBGMUQSG-YWZLYKJASA-N	403.435	-0.105	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1831491699	DLVWLOACDWZLIR-QAPCUYQASA-N	410.496	-0.206	30	20	HBED	
Cc1cccnc1CCC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1832781852	XUZNNLHNLPFQIA-NRFANRHFSA-N	415.446	-0.133	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3noc(C)n3)CCO2)C1	1832928031	QOYILDIVHXRLME-MGPUTAFESA-N	422.482	-0.050	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)C[C@@H](NC)C(=O)O)CC2)CC1	1834740385	JDKOBJOWSMFDFO-MAUKXSAKSA-N	422.526	-0.341	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C[C@@H](NC)C(=O)O)CCO2	1835752780	VIHFTYSSYBYAHB-KDOFPFPSSA-N	415.512	-0.575	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](N)Cc3cccnc3)CCO2)C1	1836506148	PVBIVQRYCFADES-SIXWZSSISA-N	408.524	-0.274	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccnnc3O)CCO2)C1	1838366623	OROGYQCJCDROJA-LIRRHRJNSA-N	406.439	-0.157	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccccc3C(=O)OCCO)C2)C1	1839809106	QWCMJSMGGOGHRU-NRFANRHFSA-N	416.430	-0.461	30	20	HBED	
COc1ccc(CC(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@@H](C)O)CCO3)c(C#N)c1	1840026788	VSYLIHNWFWHKTG-VFNWGFHPSA-N	417.462	-0.053	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCn3ccnn3)CCO2)C1	1840447793	FKUPXHHGNXVDSJ-VQIMIIECSA-N	422.486	-0.075	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)NCCN2CCN(c3ncccn3)CC2)CC1	533813492	NKROLCHRKBRVQO-UHFFFAOYSA-N	416.530	-0.772	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)[C@H]1CC(=O)N(CCN2CCOCC2)C1	537151435	KNQJLCBGGUONJF-AWEZNQCLSA-N	403.487	-0.565	30	20	HBED	
N#Cc1ccc(CS(=O)(=O)CC(=O)N2CCN(CCn3cncn3)CC2)cc1	610113623	FTGGTHSSLPEBPH-UHFFFAOYSA-N	402.480	-0.091	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)N(CCCC)[C@@H]2CCS(=O)(=O)C2)CC1	728573603	ZTXHGXLSWJUZEY-QGZVFWFLSA-N	412.556	-0.831	30	20	HBED	
CS(=O)(=O)N1CCN(CCNC(=O)C(=O)Nc2cccc(OCC#N)c2)CC1	735590467	FWPDVENKECTKNE-UHFFFAOYSA-N	409.468	-0.779	30	20	HBED	
C=CCNC(=O)NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1c(C)nn(C)c1C	745357810	VLYZCOJWLVIGIK-JTQLQIEISA-N	401.445	-0.741	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@@H](CC)Nc2c([N+](=O)[O-])c(C)nn2C)CC1	746215193	IKSAOMGCCRMEOF-CQSZACIVSA-N	405.459	-0.279	30	20	HBED	
CN[C@H](CC(=O)N1CCO[C@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1)C(=O)O	1779137259	KGZHOVFPJWOBLV-YMHCHUIFSA-N	406.439	-0.409	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H]2C[C@H](O)CN2)C1	1780596491	TYWZDOQIPVIUQI-UTCMLVTISA-N	420.510	-0.919	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CSc2nc[nH]n2)C1	1782482430	DAMKTVUKGJJSKH-SJKOYZFVSA-N	407.452	-0.501	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCNC3=N)C[C@@H]21	1789890242	HFTZXTLFHSONEG-JYJNAYRXSA-N	421.498	-0.685	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C3(C(=O)OC)CC3)[C@H]2C1	1790883811	QRGJOQONOKOZAW-PVPAMPSESA-N	419.478	-0.222	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)CS(C)(=O)=O)C2	1793354337	SDZZSAHHWOAVLN-DGADGQDISA-N	402.513	-0.152	30	20	HBED	
C=C(Oc1ccccc1O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1796433419	DQWGCXQFTLDKMS-HBCWATKFSA-N	400.387	-0.038	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](O)NC(=O)OCC)C2	1797713480	PSIPZXGIYVNANT-XLWJZTARSA-N	413.471	-0.786	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=C/C(=O)NCc1ccco1	1797893476	NRNAAWJJUVVRGP-SPFNZZPCSA-N	415.402	-0.870	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1799370675	USKGRZALTFJDGQ-IVSAIRAKSA-N	405.499	-0.521	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CC(=O)N(C3CCCC3)C1)C2	1800774363	XBOJOFOCSSHOAD-GXNBUGAJSA-N	417.462	-0.545	30	20	HBED	
CN(CC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)C/N=C/c1ccco1)C2)C(=O)C(=O)O	1801328457	CMZWEPBIRZIYHH-YJKCEANQSA-N	404.423	-0.120	30	20	HBED	
CNC(=S)NCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830058293	UJCYBECRUVVTGS-SFHVURJKSA-N	411.528	-0.523	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1CC(O)C1)CCO2	1830586904	ZYUNOCRYWUQMGE-PMTKGXAQSA-N	410.467	-0.277	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](S)C(C)C)CCO2	1831482030	CINGDAPOOUZGCH-NVXWUHKLSA-N	422.569	-0.168	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3C[C@H](O)CN3)C2)C1	1831493478	ULPXSRYSEFKVFJ-XSWJXKHESA-N	401.529	-0.880	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1=NN(C)C(=O)CC1)CCO2	1832371866	WHXVUUGUURSXFI-LJQANCHMSA-N	424.523	-0.030	30	20	HBED	
Cc1nc(C(=O)N2CCOC[C@@]3(CN(C(=O)CCC#N)CCO3)C2)c(=O)[nH]c1C	1835354214	PYSIXHZNOBCZFE-LJQANCHMSA-N	403.439	-0.239	30	20	HBED	
CC(=O)NCC(=O)N1CCOC[C@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1	1837493541	JOEKMFFWZJORNF-NRFANRHFSA-N	421.494	-0.723	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)ccc3F)C2)C1	1839164757	VKLOTQNYUZQNLB-XOBRGWDASA-N	418.425	-0.098	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCn3ccnn3)CCO2)C1	1840447790	FKUPXHHGNXVDSJ-APWZRJJASA-N	422.486	-0.075	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC2(CCCN2C(=O)c2nccnc2C(N)=O)C1	1844596427	TVEXRMWZYTVKCD-UHFFFAOYSA-N	401.423	-0.098	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCC[C@@H](C(=O)OCC)C2)c1=O	60891976	CEEIXCWBFGHADN-CQSZACIVSA-N	406.439	-0.655	30	20	HBED	
CS(=O)(=O)N1CC(CNC(=O)C(=O)Nc2ccn(-c3cccc(F)c3C#N)n2)C1	427293068	XGBYQCWGCGVYOD-UHFFFAOYSA-N	420.426	-0.171	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CC[S@@](=O)C[C@@H]2c2cnn(CC)c2)C1=O	489376211	ICYUJHDFVFKGPU-DBDZUICISA-N	407.452	-0.488	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NC2CCN(S(=O)(=O)CCC)CC2)C1=O	550465359	ISOWOBFAXWUDJF-HNNXBMFYSA-N	414.528	-0.448	30	20	HBED	
C[C@@H]1c2nncn2CCN1C(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	572037066	RLQGSTDCUJIMQL-CZUORRHYSA-N	407.434	-0.030	30	20	HBED	
CCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(F)cc2)c(=O)n1CC(N)=O	608911995	YRRCDUVKSQFGQE-UHFFFAOYSA-N	402.451	-0.046	30	20	HBED	
C=CCNC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1ccc(CNC(C)=O)s1	745251710	XDIAPXDWLGZJOI-JTQLQIEISA-N	403.482	-0.104	30	20	HBED	
Cn1cc(S(=O)(=O)NN=C2CCC[C@@H]2NC(=O)OC(C)(C)C)c(=O)n(C)c1=O	773210481	XKSJHALGLXURPK-JTQLQIEISA-N	415.472	-0.205	30	20	HBED	
C[C@H](OC(=O)CNS(=O)(=O)c1ccccc1C#N)C(=O)N1CCC[C@H](C(N)=O)C1	913173750	OARHUCSPWVXZNZ-JSGCOSHPSA-N	422.463	-0.508	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)[C@H](C#N)C(=O)NCc2ccccc2)n(C)c1=O	916885932	HJHDRYUYCLEKFN-AWEZNQCLSA-N	408.418	-0.151	30	20	HBED	
N#Cc1ccc(NC(=O)CN2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1	1116351100	YZUPEUOSRASHEZ-KRWDZBQOSA-N	419.507	-0.582	30	20	HBED	
C=C(Cl)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS(=O)CC1	1286631118	ZGYCUNKOEUZSHE-GFCCVEGCSA-N	423.948	-0.068	30	20	HBED	
CS(C)(=O)=NS(=O)(=O)N1CCN(S(=O)(=O)Cc2cccc(C#N)c2)CC1	1309498037	XAXREWKZMSNTCP-UHFFFAOYSA-N	420.538	-0.022	30	20	HBED	
C#CCNC(=O)C1CCN(CC(=O)Nc2cc(S(N)(=O)=O)ccc2OC)CC1	1321773774	FPGGRNLTIGNOPZ-UHFFFAOYSA-N	408.480	-0.258	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)Cc2ccccc2NS(C)(=O)=O)CC1	1328075882	KZDBRJXAKHMVOB-UHFFFAOYSA-N	406.508	-0.116	30	20	HBED	
N#C[C@@H]1CN(c2nnc(CN3CCCC3=O)n2CCCN2CCC(O)CC2)CCO1	1505323762	IOJIOSVQDNBYTE-QGZVFWFLSA-N	417.514	-0.024	30	20	HBED	
C[C@@H](CC#N)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N(C)C	1541803461	IMNIZBKPBLENIK-QWHCGFSZSA-N	413.504	-0.562	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CC[C@@]2(C1)CN(C(=O)c1c[nH]c(=O)cn1)CCO2	1779020827	ZVQPTFVVCULEEH-VVJWVBNBSA-N	402.455	-0.315	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(CN(C(=O)CCS(C)(=O)=O)CCO2)C1	1781270738	LUUGXEWKUGTPNM-SFHVURJKSA-N	416.496	-0.240	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC(=O)O)C2	1782207904	BOPLDBBPSZQUHH-ZNZDAUKMSA-N	410.423	-0.796	30	20	HBED	
C#CCCC(=O)N1CC[C@]2(C1)CN(C(=O)c1n[nH]c3c1CS(=O)(=O)C3)CCO2	1785422396	DZWRESGEOOHYTD-SFHVURJKSA-N	406.464	-0.305	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCN(C(C)=O)CC1)C2	1793357895	FDQIFJSUZUNHJC-BOLBYERCSA-N	422.526	-0.669	30	20	HBED	
C=CCSCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCN(C(C)=O)CC1)C2	1793822163	CLFXGMGZSVMXGJ-XEMDLRDOSA-N	424.567	-0.341	30	20	HBED	
C[C@H](Cn1cncn1)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1797898922	YZURMYBRKYYKQT-DBWLNZOLSA-N	417.514	-0.025	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCC(=O)NC1)C2	1799302020	UAYLNMZGTYHHPI-AFIMGQEJSA-N	407.467	-0.388	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1C(=O)C=CC1=O)C2	1799396028	NSTZPUCCZZAYHY-ZUMXRPEOSA-N	406.439	-0.698	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O)C2	1800453724	MBYNYFQUGRWSDY-LBKYZSNHSA-N	407.467	-0.563	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)CCNC(C)C)C2)C1	1829765417	WETWJBCYSYCRDE-RMUOZIPVSA-N	422.526	-0.311	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3=NN(C)C(=O)CC3)C2)C1	1831387489	QFQPBPWBYIAUIA-YWZLYKJASA-N	420.466	-0.911	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3nccnc3OC)C2)C1	1831388367	XUDBPKBPLMLWDD-MGPUTAFESA-N	418.450	-0.407	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)CCc4nc(N)n[nH]4)C3)C2)CC1	1835344363	AHLSGXFQEOSVHG-GOSISDBHSA-N	403.443	-0.920	30	20	HBED	
COc1cc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)nn1C	1835345591	QVFLMYMMSYNTKT-IBGZPJMESA-N	403.439	-0.198	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)CCO2	1835351368	UUQQRWFVBNTBQL-HXUWFJFHSA-N	420.487	-0.278	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCNC3=N)CCO2)C1	1835637841	PGBOCQXAXLUUQX-KXBFYZLASA-N	424.502	-0.916	30	20	HBED	
NC(=O)NCC(=O)N1CCC(N2CCC(NC(=O)C/N=C/c3ccco3)CC2)CC1	1835782352	FUJJVAMIPRSNII-WSDLNYQXSA-N	418.498	-0.062	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC2CCN(C3CCN(C(=O)Cn4cnnn4)CC3)CC2)c1	1836169764	XGJRVXLUDAFIBV-UHFFFAOYSA-N	411.470	-0.242	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](N)Cc3cccnc3)CCO2)C1	1836506146	PVBIVQRYCFADES-ALKREAHSSA-N	408.524	-0.274	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@H]4CNC(=O)C4)C3)C2)cc1	1838953040	NVEUOCDYZHZMGW-UTKZUKDTSA-N	412.446	-0.236	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1839879164	QBJSEFUWKXKSSO-YYSLLMGBSA-N	423.514	-0.561	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc4cccnn4c3)C2)C1	1840044818	ZJQWYISKZRKQIG-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
CNc1nsnc1C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)S)CCO2	1840155653	BYNXQNXLDYLGIQ-BONVTDFDSA-N	401.514	-0.032	30	20	HBED	
COc1ccc(CC(=O)N2CCCC23CN(C(=O)[C@@H](N)CCC(N)=O)C3)c(C#N)c1	1845138440	BCZPFDBBCYUFFQ-KRWDZBQOSA-N	413.478	-0.094	30	20	HBED	
Cn1cc(C#N)c(=O)n(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1=O	11262568	GLJYZPOZARFSQZ-UHFFFAOYSA-N	417.447	-0.158	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NC[C@H](O)COc2ccc3c(c2)CCC(=O)N3)CCO1	410126868	FSRHAFWJPXLMOO-DZGCQCFKSA-N	410.452	-0.630	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1	464940873	FCMPDBVOXVZYPK-ZIAGYGMSSA-N	407.500	-0.008	30	20	HBED	
Cc1cc(C#N)ccc1S(=O)(=O)N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1	466716258	GCTJWUDXRCUXGM-UHFFFAOYSA-N	404.452	-0.482	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H](C)CN2C[C@H](C)C[C@@H](C)C2)CC1	481046569	VTCMQMKMLOOPPP-KZNAEPCWSA-N	407.559	-0.085	30	20	HBED	
CCCn1c(=C(C#N)C(=O)NC[C@@H]2CCCO2)sc(=Cc2ccnn2C)c1=O	502014496	KCENOGROXIZFMP-AWEZNQCLSA-N	401.492	-0.148	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)cc1Cl	508150758	UEUABYACXBUHKF-CABCVRRESA-N	419.912	-0.012	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(CC(=O)NCc3cccc(C#N)c3)CC2)CC1	520172895	ONJBLQHJYHENEA-UHFFFAOYSA-N	420.539	-0.716	30	20	HBED	
CNCCCc1[nH]nc(NC(=O)CCNS(=O)(=O)c2cn(C)c(C)n2)c1C#N	536306608	AKEDEHHSPPSBSA-UHFFFAOYSA-N	408.488	-0.218	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCN(C(=O)[C@@H]3CCCN3C)CC2)CC1	539248890	GBFCYMYZIWYDRI-RBUKOAKNSA-N	404.559	-0.083	30	20	HBED	
N#Cc1ccc(NC(=O)C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)c(F)c1	541669107	FQERYYCYXFXJOD-UHFFFAOYSA-N	403.414	-0.361	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCN(C(=O)C(=O)Nc2cc(C#N)ccc2OCCOC)C1	543275323	ZNOTXVBUXSOIKO-CYBMUJFWSA-N	410.452	-0.328	30	20	HBED	
COCCN1CC[C@@H](NC(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	553396147	WPDYSSXXRGKUHH-QZTJIDSGSA-N	413.478	-0.388	30	20	HBED	
Cc1noc(CN2CCN(C(=O)CNS(=O)(=O)c3ccc(C#N)cc3)CC2)n1	573491879	LSYLCADTDXHSKZ-UHFFFAOYSA-N	404.452	-0.128	30	20	HBED	
CNC(=O)CN1CCC(NC(=O)c2ccc(C)c(S(=O)(=O)NCC#N)c2)CC1	608869129	QHTLWUNMYZMTFO-UHFFFAOYSA-N	407.496	-0.263	30	20	HBED	
C=CCNC(=O)NC(=O)COC(=O)[C@@H](CCC(N)=O)N1C(=O)c2ccccc2C1=O	745385317	AGHPDLQUMHTGGC-CYBMUJFWSA-N	416.390	-0.528	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)NCC(=O)OCC(=O)N1CCCC[C@H]1C(N)=O	749274611	JSVDEHGSCJDOFT-ZDUSSCGKSA-N	408.436	-0.754	30	20	HBED	
C#CCNC(=O)C1CCN(CCOCCN2CCC(C(=O)NCC#C)CC2)CC1	749842446	PDMWDMAWGCWKQN-UHFFFAOYSA-N	402.539	-0.074	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(C[C@@H](O)c2ccc(S(C)(=O)=O)cc2)CC1	761031757	BXHZWCRVJHNHFL-MRXNPFEDSA-N	401.510	-0.791	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)N2C[C@@H](O)C[C@H]2CO)c1	785341344	UIEGDTNZIXPTAX-SGFPKLHMSA-N	424.479	-0.608	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)Cn1cnc(C(N)=O)n1	997029971	OUKZKNLBJDFXRN-BLDNINTCSA-N	402.455	-0.394	30	20	HBED	
CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1729205433	KCDDDYPFWCJYMG-LSDHHAIUSA-N	421.527	-0.160	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccnnc1O	1798382920	KFWOSRYOUOCEMR-AGGWBTHJSA-N	402.455	-0.333	30	20	HBED	
CNC(=O)CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COc1ccccc1C#N	1801990303	YNWGQAWSNJXMKA-YVWYUNDQSA-N	400.435	-0.337	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)C#CC(=O)O)CC2	1819694487	HGZPEPVRWMCHNR-ZJUUUORDSA-N	407.452	-0.149	30	20	HBED	
O=C(O)C#CC(=O)Nc1cc([C@H]2CCCCN2C(=O)C[C@@H]2NC(=O)NC2=O)[nH]n1	1822198034	ZUZFKIMVDNNYNV-WDEREUQCSA-N	402.367	-0.912	30	20	HBED	
C[C@H](C#N)c1cccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)C(O)O)CCO3)c1	1830404624	IKGNVTLCIQCRDF-VLIAUNLRSA-N	403.435	-0.306	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)NC(=O)NCC)C2)C1	1831397389	XCMGKHPOEQIWJW-QINHECLXSA-N	424.498	-0.811	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)N(C)C)C2)C1	1831419678	OOCFYCLXKKNXLN-HNAYVOBHSA-N	412.487	-0.695	30	20	HBED	
NC(=O)c1ncccc1C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1833305829	ZLIOTBKBMQPYKI-NRFANRHFSA-N	412.446	-0.336	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@]2(C1)CN(C(=O)Cn1ccnc1)CCO2	1834386048	GJOMOPLDLVILED-CNSRZQHFSA-N	418.498	-0.189	30	20	HBED	
N#CCC(=O)N1CCO[C@@]2(COCCN(C(=O)CCNC(=O)c3ccc[nH]3)C2)C1	1834756265	QTKOEQRFHJUUCZ-LJQANCHMSA-N	403.439	-0.495	30	20	HBED	
O=C1C[C@H](C(=O)N2CCOC[C@@]3(CN(C(=O)C#Cc4ccccc4)CCO3)C2)CN1	1835101680	DFDDSGGVJVFENH-PGRDOPGGSA-N	411.458	-0.369	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3nnc(C)o3)CCO2)C1	1836025961	ZUDCJEWMRPBVTI-FOIQADDNSA-N	422.482	-0.050	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)n(C)n3)C2)C1	1837395364	YEJYIRIUUDLOOZ-FOIQADDNSA-N	422.482	-0.231	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](COC)NC(C)=O)CCO2	1837736038	FYQXENSGEWMGOY-PXNSSMCTSA-N	409.483	-0.603	30	20	HBED	
CCc1noc(C)c1C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840042397	SNTCESRRVTXQEV-IBGZPJMESA-N	405.407	-0.297	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)[C@H]4CCNC(=O)C4)CCO3)C2)CCC1	1840233398	RRCKVVRYOKPNAI-YWZLYKJASA-N	404.467	-0.337	30	20	HBED	
N#CCC(=O)N1CCCC12CN(C(=O)[C@H]1CSCN1C(=O)[C@@H]1CCC(=O)N1)C2	1842623307	BQHOJQADIWDISK-QWHCGFSZSA-N	405.480	-0.716	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)NC[C@@H]2CCCO2)sc(=Cc2c(C)cnn2C)c1=O	505701020	UBOYPIJWABUFHQ-AWEZNQCLSA-N	413.503	-0.064	30	20	HBED	
COc1ccc(C(=O)N2CCN(C)CC2)cc1NC(=O)C(=O)N1CCO[C@@H](C#N)C1	518009088	BMBLZCMBERCEOT-HNNXBMFYSA-N	415.450	-0.228	30	20	HBED	
CCC(=O)N1CC[C@H](NC(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	520275093	HYFMRALBGHROHI-IRXDYDNUSA-N	411.462	-0.098	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)NC2CCN(CC(=O)NCCC)CC2)C1=O	551188530	BTZKDKMDDOALKA-MRXNPFEDSA-N	407.515	-0.662	30	20	HBED	
C=C(C)Cn1c(C(=O)NC(CC)CC)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1	581501168	JFBVPSVYLYGONV-AWEZNQCLSA-N	403.487	-0.080	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccc3c(c2)CCO3)c(=O)n1CC(N)=O	608911165	ODAPZRNBKGRHDC-UHFFFAOYSA-N	412.471	-0.641	30	20	HBED	
COC(=O)c1ccc(C=c2sc(=C(C#N)C(=O)C(C)C)n(CC(N)=O)c2=O)cc1	608911891	UZAHTQWLTRKRHU-UHFFFAOYSA-N	413.455	-0.090	30	20	HBED	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C(=O)N1CCO[C@H](C#N)C1	609283101	YPMPEUNJBCBETR-CQSZACIVSA-N	422.463	-0.295	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1F)C(=O)NC[C@@H]1CCS(=O)(=O)C1	610084576	KBWWIIIJXKDCRT-JQWIXIFHSA-N	403.457	-0.085	30	20	HBED	
N#Cc1ccccc1CN1C(=O)CN(CN2CCN(C(=O)C(=O)NC3CC3)CC2)C1=O	726585633	HDZWIGOPYSHJOG-UHFFFAOYSA-N	424.461	-0.297	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(OC)c(C(=O)OC)c2)CC1	739958961	UJVZYZXAOTXCQM-UHFFFAOYSA-N	409.464	-0.463	30	20	HBED	
Cc1ncc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)n1-c1ccccc1	755803861	KFONSUCYWRAFCA-UHFFFAOYSA-N	402.436	-0.109	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCN(CC)CC2)sc(=Cc2cnn(CC)c2)c1=O	758082271	DDLDBSQLNGFCCT-UHFFFAOYSA-N	424.530	-0.573	30	20	HBED	
CCOC(=O)CON=C(C(=O)NC[C@H]1CCC[C@]12NC(=O)N(C)C2=O)c1cc[nH]n1	772351159	YQLHPUKYEMURAH-ZMZPIMSZSA-N	420.426	-0.470	30	20	HBED	
C#C[C@H](NC(=O)C(=O)Nc1cnn(CC(=O)N2C[C@H](C)O[C@H](C)C2)c1)[C@@H]1CCCO1	773801315	ZUDWSQXWIIFQPE-FSDCSDTHSA-N	417.466	-0.246	30	20	HBED	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N[C@@H]2CCN(O)C2=O)o1	820173806	DAXXVVAMVLVBDH-GHMZBOCLSA-N	415.424	-0.284	30	20	HBED	
CN(C)S(=O)(=O)N(CC#N)CC(=O)NCc1ccc(N2CCOCC2)c(F)c1	1323880062	QXXVYLFIAQAVMG-UHFFFAOYSA-N	413.475	-0.090	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(C#N)CC2)n1CCS(C)(=O)=O	1360671970	KBUMAAAMYKRLMZ-NSHDSACASA-N	404.518	-0.327	30	20	HBED	
CC(C)(O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1	1508734528	LXAIARYFXBEMLK-STQMWFEESA-N	414.488	-0.889	30	20	HBED	
CS(=O)(=O)N1CCC[C@@H]1Cn1c([C@@H]2CCOC2)nnc1N1CCO[C@H](C#N)C1	1698310416	LOWQDWUPXVHWKM-RBSFLKMASA-N	410.500	-0.065	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(CCN(C(=O)c4nccnc4C(N)=O)C3)C2)c1	1779879014	RUANYPKELWKUEI-IBGZPJMESA-N	409.406	-0.467	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2cc3cccnn3n2)C1	1779994086	MSPUCZZNTQPLAH-OXQOHEQNSA-N	411.418	-0.055	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(C#N)CCC1)C2	1793317096	XLFFYQBBJIHEJM-APIJFGDWSA-N	412.512	-0.402	30	20	HBED	
NC(=O)c1nccnc1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#Cc1ccccc1	1795276125	GUHZBCJOOBMBDN-ALXJQNPVSA-N	419.441	-0.170	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)/C=C\C(=O)NCC=C)CCO2)C1	1829762663	MXGBMRCRPDHJSQ-SXQBJFQMSA-N	419.478	-0.661	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCCO3)C2)C1	1829771847	XNXPSMAHJLJZNA-FRWFVBGZSA-N	407.467	-0.520	30	20	HBED	
CCC(=O)N[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1831189324	YTLCXODLJXMYQJ-VLIAUNLRSA-N	417.466	-0.129	30	20	HBED	
C[C@@H](CS(C)(=O)=O)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1831451638	HOHUJDUBOCDDLI-KXBFYZLASA-N	412.508	-0.463	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](C)CC(N)=O)CCO2)C1	1831603511	GJRVHVCXOSNEJD-AVYPCKFXSA-N	411.499	-0.473	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCCC3=O)CCO2)C1	1835411839	FRNLDEGUGRTLBB-KKSFZXQISA-N	423.510	-0.362	30	20	HBED	
COc1ccc(C(=O)NC2CCN(C3CCN(C(=O)C#CC(=O)O)CC3)CC2)nn1	1836057611	XDJQSBYQXMLYQI-UHFFFAOYSA-N	415.450	-0.242	30	20	HBED	
N#CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cccc3c1NC(=O)C3=O)CCO2	1837136929	WBZVQDOSKKUCKI-FQEVSTJZSA-N	412.402	-0.195	30	20	HBED	
O=C1C[C@@H](C(=O)N2CCOC[C@@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)CN1	1837446614	LSVCYIJHNDTMPQ-JFVAUKISSA-N	421.498	-0.949	30	20	HBED	
Cn1nc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)c2cc(C#N)c[nH]2)CCO3)cc1O	1838731891	CJNJDQGKNLTODR-LJQANCHMSA-N	414.422	-0.291	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3)C2)C1	1839223794	IMNFOTKWQWNXAU-DOXZYTNZSA-N	410.471	-0.478	30	20	HBED	
Cc1nn(C)c(C)c1C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840039687	DBDCEAQSMZKCSN-LJQANCHMSA-N	404.423	-0.805	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NC[C@H]2CCCN(c3nccn4cnnc34)C2)CCO1	409484667	GSFTUQJUSZBRLE-ZIAGYGMSSA-N	406.472	-0.601	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)N1CCN(c2nccn3cnnc23)[C@@H](C)C1	409522331	XSVITISTCQTZTA-AWEZNQCLSA-N	408.488	-0.258	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)COCC(=O)N(C)[C@@H]2CCN(CC=C)C2=O)C1=O	410143630	STEXSFLVJHNYAJ-IYBDPMFKSA-N	406.483	-0.506	30	20	HBED	
CN(C)CCCN(CCC#N)C(=O)C(=O)Nc1ccc(N2CCNC(=O)C2)nc1	438762664	WWWPCASHFMSJGI-UHFFFAOYSA-N	401.471	-0.350	30	20	HBED	
N#CCN1CCC[C@H](CNC(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)C1	461473006	PSHNEOGAWNZIJD-OAHLLOKOSA-N	419.507	-0.228	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCN1CCS(=O)(=O)CC1	481123187	XHBKQQBEHFLTMU-ZDUSSCGKSA-N	414.509	-0.928	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccc(C(=O)NC3CC3)c2)CC1	491147836	OSMWGBADMXBCHX-UHFFFAOYSA-N	413.478	-0.036	30	20	HBED	
CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NCCn2cnc(C#N)n2)cc1	508338659	GLXDHDUFKZFFQA-UHFFFAOYSA-N	419.467	-0.066	30	20	HBED	
COc1ccc(I)c(NC(=O)C(=O)NCC(=O)NCC#N)c1	509017876	UNCSQFAIQDPCCN-UHFFFAOYSA-N	416.175	-0.006	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)NC[C@@H]3CC[C@H](C(N)=O)O3)n2)c(F)c1	542075503	YETICIADXOKHFX-SMDDNHRTSA-N	400.370	-0.029	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(C(=O)NCC)cc2)CC1	550506182	OIJQBGBFOHCYFC-UHFFFAOYSA-N	415.494	-0.501	30	20	HBED	
CC(C)[C@H](NCC#CCN[C@H](C(=O)N1CCOCC1)C(C)C)C(=O)N1CCOCC1	572504537	VAPZARXAVPGTJZ-PMACEKPBSA-N	422.570	-0.064	30	20	HBED	
C[C@@H](C(=O)N1CCOCC1)N1CCN(C(=O)C(=O)NCc2cccc(C#N)c2)CC1	573944765	KHZIHLHVYVCGDE-INIZCTEOSA-N	413.478	-0.434	30	20	HBED	
N#CC1(CS(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)CCC1	582089933	DBBUVYSGWYLZKK-UHFFFAOYSA-N	416.481	-0.292	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccc([C@@]3(C)NC(=O)NC3=O)cc2)C1=O	586840183	AYZBYWAPEQIPGJ-LJQANCHMSA-N	413.390	-0.666	30	20	HBED	
C[C@H]1CC(=O)NCCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	611178198	ZAOHYKZCIPNXNQ-HNNXBMFYSA-N	419.507	-0.398	30	20	HBED	
Cn1nc(Br)c2c(=O)n(CC(=O)Nc3nc(C#N)c(C#N)[nH]3)cnc21	727164947	UBDKXYSJHYXHOU-UHFFFAOYSA-N	402.172	-0.002	30	20	HBED	
C#CCOCCNC(=O)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1C	785156938	LALVKAXSOQLBEC-UHFFFAOYSA-N	409.464	-0.280	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCCc3nc(C)ncc32)CC1	806240514	XEZDIBJABCTOOX-QGZVFWFLSA-N	400.483	-0.275	30	20	HBED	
CNC(=O)CCNC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1	918439603	LGUDIILVLHVQCI-STZFKDTASA-N	409.468	-0.310	30	20	HBED	
C[C@H](O)C(=O)N1CCN(C(=O)CC[C@@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)CC1	1319874972	AUCFDNMENUSLBD-BBRMVZONSA-N	413.434	-0.185	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](O)N3CCOCC3)C2)C1	1779097872	SPWLYJHJDIJKRF-AYBZRNKSSA-N	412.487	-0.732	30	20	HBED	
COC(=O)NCC(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1779107762	YOXCJOZRMQNXCC-BFVXURAPSA-N	412.443	-0.299	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)COC(=O)C(F)(F)F)C2	1782010429	NWUDJSMDZFJTQV-BDJLRTHQSA-N	420.340	-0.306	30	20	HBED	
CC(C)(C)OC(=O)NC1(C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)CC1	1783568926	MTMORBKKOMONJU-IBGZPJMESA-N	421.450	-0.038	30	20	HBED	
C#CCCCC(=O)N1CC[C@@]2(C1)CN(C(=O)Cn1cc(C)c(O)nc1=O)CCO2	1783912806	VBWGRTYNJOTUKB-HXUWFJFHSA-N	402.451	-0.109	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3ccn(C)n3)[C@H]2C1	1786079327	ALMFBTMFLLQJMS-HBRMBBLDSA-N	401.467	-0.128	30	20	HBED	
C=CCCc1ccc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)[C@@H](N)CN)[C@H]3C2)c(O)n1	1787423930	PVXWUQMMIMIGCK-MGHWNKPDSA-N	417.510	-0.215	30	20	HBED	
Cn1ncnc1C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/O[C@H]3CCCCO3)[C@H]2C1	1788655308	AIYOCWIAMILGCP-VDTLCNNRSA-N	420.470	-0.063	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNC(=O)c1cccnc1	1793956289	MSTTYKDCXDYDBL-RMRDIRSESA-N	416.478	-0.008	30	20	HBED	
NC(=O)NCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=C/C(=O)c1cccs1	1796448148	BZSXZOJJSFONTQ-GVBSGIKUSA-N	406.464	-0.255	30	20	HBED	
NC(=O)[C@@H](N)CCC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/O[C@@H]1CCCCO1	1798495385	SSRNXQZPFIXQII-VBLTYIAFSA-N	409.487	-0.254	30	20	HBED	
O=C(O)C#CC(=O)NC[C@H]1CCN(C(=O)CCN2C(=O)C=CC2=O)[C@H]1c1cccnc1	1812873586	MNBUPROFMDQRMU-VFNWGFHPSA-N	424.413	-0.510	30	20	HBED	
O=C(O)C#CC(=O)Nc1cc([C@@H]2CCCCN2C(=O)[C@@H](O)N2CCOCC2)[nH]n1	1822201468	JLVLJTJKWADOKT-SUMWQHHRSA-N	405.411	-0.860	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)CNC(C)=O)C2)C1	1831388402	RZTIYMZRIASYQM-KKSFZXQISA-N	423.510	-0.357	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)Cn3cncn3)C2)C1	1831427022	RJKRYHNFKXCNSY-HLIPFELVSA-N	421.498	-0.038	30	20	HBED	
COCCn1ccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)n1	1835342601	YEYMEELQRZJHAG-FQEVSTJZSA-N	417.466	-0.097	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCCO3)C2)C1	1835675249	ZXSYCCROCXZPIQ-OXQOHEQNSA-N	408.499	-0.096	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H]3CNC(=O)C3)CCO2)C1	1839873407	WCALNOMQWNPKDW-SPYBWZPUSA-N	410.471	-0.620	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@@]2(COCCN(C(=O)CC[C@@H](N)C(N)=O)C2)C1	1839887535	HLQNAPSKNFOWLJ-CXAGYDPISA-N	418.441	-0.753	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)COC(=O)C(F)(F)F)C2)C1	1840161400	NRZVBHQECUBQCI-QMTHXVAHSA-N	414.402	-0.133	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840814233	WCTROVBSNMJSSH-AUUYWEPGSA-N	424.454	-0.799	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCCC12CN(C(=O)CN1CCN(C(C)=O)CC1)C2	1844237207	GWXXPVDWDDEOLB-QGZVFWFLSA-N	406.527	-0.073	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C#N)s3)CC2)CC1	435423769	RUNSUDKZVFKLOB-UHFFFAOYSA-N	419.554	-0.582	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC(c3nc(C(=O)OCC)n[nH]3)CC2)C1=O	444672148	YUCJILYOAWJPAZ-UHFFFAOYSA-N	418.410	-0.336	30	20	HBED	
CN(CC(=O)NC[C@@H]1CCC[C@@]12NC(=O)NC2=O)S(=O)(=O)c1ccc(C#N)cc1	465373747	TWQIIXLUVJNONP-SCLBCKFNSA-N	419.463	-0.327	30	20	HBED	
N#Cc1ccc(NC(=O)CN2CCN([C@@H]3CS(=O)(=O)C[C@@H]3O)CC2)cc1Cl	498963158	GFCQROQMVBYIGG-CVEARBPZSA-N	412.899	-0.074	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2ccc(F)c(F)c2)c(=O)n1CC(N)=O	524281809	AKMSDFLNWADEIP-UHFFFAOYSA-N	404.398	-0.545	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(N(CC)CC)nc2)CC1	550896807	BDAPFYGOBZIWNL-UHFFFAOYSA-N	416.526	-0.010	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCC[C@@H](C(=O)NC(C)C)C2)CC1	557374756	NFFOWIIOPLAYDT-IAGOWNOFSA-N	421.542	-0.368	30	20	HBED	
COc1cc(CNC(=O)C(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)ccc1C#N	572567765	RQHDVXOWJMEYJB-UHFFFAOYSA-N	422.401	-0.233	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NCc2cnc(N3CCOCC3)c(F)c2)C1=O	581753034	FNZHWGYVKKWBDY-INIZCTEOSA-N	419.457	-0.081	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)N[C@H](C)COC)sc(=Cc2cnn(C)c2)c1=O	725764526	XBAXTPKMDNOVOU-CYBMUJFWSA-N	419.507	-0.666	30	20	HBED	
CC(C)NS(=O)(=O)NCCNC(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C#N	759149911	RCURECPNEBJUPJ-QWHCGFSZSA-N	418.520	-0.123	30	20	HBED	
N#Cc1cccc([C@H]2CN(CC(=O)NC(=O)N[C@@H]3CCS(=O)(=O)C3)CCO2)c1	761757816	UJIZPNFYAKXWHW-HZPDHXFCSA-N	406.464	-0.056	30	20	HBED	
COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	765252646	QCPARDWFHJWASY-ZDUSSCGKSA-N	405.436	-0.261	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2O)CC1	767968898	PAYRIUYTCRUIBP-UHFFFAOYSA-N	422.507	-0.460	30	20	HBED	
CN1C(=O)CCc2cc(C=NNS(=O)(=O)c3cn(C)c(=O)n(C)c3=O)ccc21	774395798	SKKMTOAXTDQSFK-UHFFFAOYSA-N	405.436	-0.695	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@@H](NC(=O)NCC2CN(S(C)(=O)=O)C2)C1	779661148	SNWAPJSFDDDEAU-STQMWFEESA-N	401.489	-0.064	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N[C@H](C)COC)sc(=Cc2ccnn2C(C)C)c1=O	794645850	RDKXIHYVRAFHQX-CQSZACIVSA-N	413.503	-0.025	30	20	HBED	
Cn1ncc2c(O)nc(COC(=O)CNS(=O)(=O)c3cccc(C#N)c3)nc21	795332965	INDIXUYQJSEFMB-UHFFFAOYSA-N	402.392	-0.038	30	20	HBED	
CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCCNS(C)(=O)=O	900997881	HBBQORIPCNAOCE-ZDUSSCGKSA-N	416.525	-0.195	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)Cc2c(C)nn(-c3cncc4nnnn34)c2C)CC1	1321759291	DLBFIEBHYVEEJM-UHFFFAOYSA-N	421.465	-0.148	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)[C@@H](O)NC(=O)OCC)CCO2)C1	1778971509	KQVZKSDPKHDIQJ-KSMMKXTCSA-N	413.471	-0.546	30	20	HBED	
O=C1NC[C@@H](C(=O)N2CCO[C@@]3(CCN(C(=O)/C=N/O[C@@H]4CCCCO4)C3)C2)O1	1779100363	VHNMHQJXZLFFNG-BSFAZHGZSA-N	410.427	-0.546	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1cnn(-c3cccnc3)c1)CCO2	1783557907	SAABREJHPOXYRN-FQEVSTJZSA-N	409.402	-0.201	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](COC(C)=O)OC(C)=O	1797787006	UCHRFJBGBSZKOI-IHXXTUNLSA-N	424.450	-0.891	30	20	HBED	
N#CC1(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)COc2ccc(O)nn2)CCC1	1800210008	OQNSYUCNHDTBMC-FVCICTRLSA-N	401.423	-0.156	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CCCS1(=O)=O	1800391565	ACTUZIBISUXJMN-RBGFHDKUSA-N	415.512	-0.046	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1800532964	BFRFUVUSKUVTPM-RGKUOIOLSA-N	410.471	-0.370	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(O)ncn3)CCO2)C1	1831737356	ZICAYTPSPLTCJZ-FOIQADDNSA-N	420.466	-0.175	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccc(C)n3)CCO2)C1	1833080687	JCLVJGFIZPNLOP-PXNSSMCTSA-N	404.467	-0.314	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ncc[nH]1)CCO2	1833721175	VYLARVFVGNYZLK-LJQANCHMSA-N	406.439	-0.011	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnc(N(C)C)o3)CCO2)C1	1833896119	NYNYFURDTOSNEV-YWZLYKJASA-N	420.466	-0.151	30	20	HBED	
CN[C@@H](CC(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1)C(=O)O	1835765841	FJLAZGDGMVDVDD-IFXJQAMLSA-N	408.455	-0.801	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)ON=C(C)C)C2)C1	1837701590	SHAQVUAEQBMLIY-JXXFODFXSA-N	424.498	-0.066	30	20	HBED	
CC[C@@H](C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)N(CC)CC	1840040152	QQKKDNXMXDRWMB-JXFKEZNVSA-N	409.483	-0.349	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CCNC(=O)C1)CCO2	1840227031	CNKCBTZIELDHRW-UWJYYQICSA-N	423.510	-0.048	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CSc3nc[nH]n3)CCO2)C1	1840381459	KZUBGIISTDNKRR-IAQYHMDHSA-N	401.514	-0.329	30	20	HBED	
C[C@H](Oc1ccccn1)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840427279	AHVLGEGMMDJMRT-MGPUTAFESA-N	417.418	-0.607	30	20	HBED	
N#Cc1cccc(CCC(=O)N2CCCC23CN(C(=O)CN(CCO)CCO)C3)c1	1841260906	KCCIEFFQEJOCNL-UHFFFAOYSA-N	414.506	-0.019	30	20	HBED	
COCCNS(=O)(=O)c1ccc(CNS(=O)(=O)N2CCO[C@H](C#N)C2)cc1	409599041	ZGYOBXQOJHTSCN-CQSZACIVSA-N	418.497	-0.830	30	20	HBED	
N#CCNC(=O)CNC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	511906201	NHGQRNFIUVKXCX-UHFFFAOYSA-N	410.412	-0.750	30	20	HBED	
CS(=O)(=O)N1CCC[C@@H]1CNC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1	514831314	ZTUFDMDAZZRSQH-OAHLLOKOSA-N	420.495	-0.858	30	20	HBED	
COC[C@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CCO1	525636405	VALXHFJPTAFRRT-QGZVFWFLSA-N	422.507	-0.262	30	20	HBED	
Cn1cc(NC(=O)C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)nn1	576893071	UFRMLGBFZWZRQW-UHFFFAOYSA-N	403.424	-0.842	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cc(S(=O)(=O)NC)ccc2Cl)CC1	728536154	MPGLGZPURHHPSX-UHFFFAOYSA-N	412.899	-0.245	30	20	HBED	
CN1CC[C@@H](NC(=O)C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)C1=O	739127813	SMTLDSXWQDOXCH-YRHWPSCSSA-N	421.479	-0.215	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cc(C#N)cs2)c1=O	758076295	FVQXYBDBKOQYLP-UHFFFAOYSA-N	410.480	-0.162	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2cnn(Cc3ccccc3)c2)c(=O)n(C)c1=O	771888563	DXTDAZKTPMAKJQ-UHFFFAOYSA-N	402.436	-0.359	30	20	HBED	
COC(=O)Cn1cc(CCOC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)nn1	772682918	OEPNFADKZIMQTB-UHFFFAOYSA-N	407.408	-0.725	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)C[C@@H]2COCCN2C(=O)OC(C)(C)C)CC1	796123713	ZSGRGMSCSWFFES-MRXNPFEDSA-N	408.499	-0.094	30	20	HBED	
C[C@H](CC(=O)NCCCCS(N)(=O)=O)/N=C1/NS(=O)(=O)c2ccccc21	818119811	NUWQHUWQVWDBRG-LLVKDONJSA-N	402.498	-0.311	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1	849191477	FIYLCGLRBULNII-UHFFFAOYSA-N	404.492	-0.366	30	20	HBED	
C=CCNC(=O)NC(=O)[C@@H](C)OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	887564426	NCLOTLWVZMPSEI-GHMZBOCLSA-N	414.440	-0.905	30	20	HBED	
CCN1CCC[C@H]1CN1C[C@H](C(=O)NCCn2cc(C#N)c(O)nc2=O)CC1=O	1557601732	XYAGKTDRVSBWAG-HIFRSBDPSA-N	402.455	-0.730	30	20	HBED	
Cc1nnc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(C#N)cc3)CC2)n1C	1639570860	NORVAJPZZFBSRJ-UHFFFAOYSA-N	403.468	-0.378	30	20	HBED	
C[C@@H](S)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@@H](O)N1CCOCC1)C2	1782182252	MOFMTVOHHIDJTP-GZOSKZMVSA-N	401.529	-0.531	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3ccncc3=O)C[C@@H]21	1784483156	MBWHVTUDLQBBEZ-QZWWFDLISA-N	402.451	-0.739	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@@H]3NC(=O)NC3=O)[C@H]2C1	1785149561	NGZXUDOBRDIIPX-CXOVXGEYSA-N	412.512	-0.481	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CNC(=O)C3)C[C@@H]21	1788660672	FIUINEDSGHJJND-BNNNHMKNSA-N	422.482	-0.369	30	20	HBED	
CN(C)C(=O)NCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C/N=C/c3ccco3)[C@H]2C1	1788676641	SJINSOYTBMBZSK-HYVAJXQVSA-N	419.482	-0.051	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3nccnc3C(N)=O)[C@H]2C1	1789090461	BXXOSAAXXWSNIC-AJNGGQMLSA-N	417.466	-0.240	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNC(=O)N(C)C	1792628248	MLRRFOKLTXWZCO-XOIINTDNSA-N	410.471	-0.643	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nc3ncccn3n1)C2	1793356867	BYGJWHYHTFJQRI-XQLPTFJDSA-N	400.439	-0.081	30	20	HBED	
N=C1NCCN1CC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/O[C@@H]1CCCCO1	1798494991	MDWOHLZNMOEZGR-BLRHGBAUSA-N	406.487	-0.006	30	20	HBED	
CS(=O)(=O)CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COc1ccccc1C#N	1801991235	KVVUFGSEZBWZRM-CCWDJLKJSA-N	421.475	-0.429	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3nsnc3NC)C2)C1	1831386593	AWNACXRUZGEHTF-ACJLOTCBSA-N	423.495	-0.312	30	20	HBED	
Cc1ncccc1CCC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1832640023	JJODHWJZSCMNJF-OAQYLSRUSA-N	415.446	-0.133	30	20	HBED	
Cc1ccc(CCC(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cn1	1832912111	DXHVMZNJUOMKMQ-OAQYLSRUSA-N	415.446	-0.133	30	20	HBED	
CC(C)(C#N)C(=O)NC1CCN(C2CCN(C(=O)CN3CCNC3=N)CC2)CC1	1833146684	MDWVZCFKVHSZJM-UHFFFAOYSA-N	403.531	-0.052	30	20	HBED	
CS(=O)(=O)c1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)CC#N)C3)C2)nc1	1833598388	MYLKVFMQJGVETH-SFHVURJKSA-N	422.463	-0.531	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3C=CCN3)C2)C1	1835674959	SNYYNSAMCPNSSZ-JXFKEZNVSA-N	405.499	-0.747	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCN(C)CC3)CCO2)C1	1836677244	XASWLDRGAODUGD-YJBOKZPZSA-N	400.545	-0.992	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H]4C[C@H](O)CN4)C3)C2)c1	1838907614	CRXVOQJUFDJHBX-WFXMLNOXSA-N	414.462	-0.649	30	20	HBED	
C=CCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)NC(=O)c3cnccn3)C2)C1	1840173483	AAQRNUOLESCXLB-YWZLYKJASA-N	417.466	-0.373	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1CCCC12CN(C(=O)/C=N/N1CCCCC1)C2	1841582371	GESNBRSGGZFJNV-UZUMKDMXSA-N	413.544	-0.011	30	20	HBED	
COC(=O)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)[C@H](C)O	443669989	BYXMQKSULLGKRT-LRDDRELGSA-N	409.464	-0.002	30	20	HBED	
Cn1cc(S(=O)(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)c(=O)n(C)c1=O	486631691	QRUIAJLDFMTIIB-CQSZACIVSA-N	417.447	-0.965	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(OCC(=O)NC)cc2)CC1	491257869	GVEBAKLHMVNEEO-UHFFFAOYSA-N	417.466	-0.804	30	20	HBED	
Cn1nccc1C=c1sc(=C(C#N)C(=O)N2CCOCC2)n(-c2ccccc2)c1=O	502047689	WKKWWUGCWMEJSO-UHFFFAOYSA-N	421.482	-0.006	30	20	HBED	
Cn1cc(N2CC[C@H](NC(=O)C(=O)N3CCN(c4cc(C#N)ccn4)CC3)C2=O)cn1	504598187	PPKANGFKJYXTAL-INIZCTEOSA-N	422.449	-0.743	30	20	HBED	
CCCNC(=O)[C@H]1CN(C(=O)C(=O)NCCn2cnc(C#N)n2)c2ccccc2O1	508321131	XFSJCGJPWBVTQG-OAHLLOKOSA-N	411.422	-0.414	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN[C@H]3CCCC[C@H]3NS(C)(=O)=O)CC2)o1	510767705	RSVPVCOZAGETBA-LSDHHAIUSA-N	424.527	-0.047	30	20	HBED	
CCS(=O)(=O)Nc1ccc(S(=O)(=O)NCCn2cnc(C#N)n2)c(OC)c1	511381159	SMIQPGITTXCRQO-UHFFFAOYSA-N	414.469	-0.102	30	20	HBED	
CC(C)[C@H](CNC(=O)C(=O)N(C)CCCc1[nH]nc(N)c1C#N)N1CCOCC1	559549321	BLXSAVOYYDGVHU-INIZCTEOSA-N	405.503	-0.272	30	20	HBED	
C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)C(=O)NCCCCC#N)CC2)C[C@@H](C)O1	588053668	SBJNJMMGCBKTHB-HUUCEWRRSA-N	415.516	-0.705	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCO[C@@H]3C[C@@H](N(C)C)CC[C@@H]32)c1=O	746653879	XSHJYIAGSWMKOU-YESZJQIVSA-N	405.499	-0.315	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCC(=O)NCC(=O)N1CCCC1	767634015	COQPQFPIZWUIKT-ZDUSSCGKSA-N	422.463	-0.493	30	20	HBED	
C[C@H](Oc1cccc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1)C(=O)O	771891344	MSXNEAKYVIWFGQ-JTQLQIEISA-N	410.408	-0.752	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)NC[C@]1(N2CCOCC2)CCSC1	787777388	KBMZNTFWGPOUNB-LJQANCHMSA-N	418.523	-0.195	30	20	HBED	
Cn1c(=O)c2cc(C(=O)NS(=O)(=O)Cc3cccc(C#N)c3)n(C)c2n(C)c1=O	789419414	FMOKZTNEUYUBTO-UHFFFAOYSA-N	415.431	-0.293	30	20	HBED	
C#CCNc1nc(NC[C@@H](C)S(C)(=O)=O)nc(NC[C@@H](C)S(C)(=O)=O)n1	804573390	KVACCHFJEIBNKY-GHMZBOCLSA-N	404.518	-0.393	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)N2CC[C@H](C(N)=O)C2)cc1	918430737	NFTSOUXHVVHVGP-DRPFOCBESA-N	421.479	-0.228	30	20	HBED	
CN(CC(=O)N1CCO[C@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1)C(=O)C(=O)O	1779138856	DOABPPMXIFMCCD-SVRLSDIQSA-N	420.422	-0.929	30	20	HBED	
N#Cc1ccc(C(=O)N2CC[C@@]3(CN(C(=O)CNCP(=O)(O)O)CCO3)C2)cc1	1780696100	KQOUGDGZLTXWRU-GOSISDBHSA-N	422.378	-0.273	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1cccc3c1OCCO3)CCO2	1783561964	SOIUDSDDXKFAJV-FQEVSTJZSA-N	400.387	-0.011	30	20	HBED	
C[C@H](NC(=O)c1ccccc1)C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783568501	YEIDNNQXQMXDEN-YCRPNKLZSA-N	413.430	-0.277	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCC#N)[C@H]2C1	1786700968	AKTJKBUTVNOJFW-QPSCCSFWSA-N	400.501	-0.402	30	20	HBED	
C#CCCCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@H]3NC(=O)NC3=O)C[C@@H]21	1791438018	KFPVMDSPZBBRIR-JONQDZQNSA-N	404.467	-0.242	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(=O)NCC(C)C	1796464079	QRUUVRXXZJVQID-ZBMGOPDBSA-N	406.483	-0.793	30	20	HBED	
N=C1NCCN1CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1(O)CCCCC1	1797783479	UOCJGJCGHLHLNE-HGKCTWBKSA-N	417.510	-0.885	30	20	HBED	
C=CCOCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCS(C)(=O)=O	1801528727	NREJYBZZSSEXER-JLVBRIDZSA-N	402.513	-0.007	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(CC)COC3)C2)C1	1829771281	PENMCNUFLKCSPG-RMUOZIPVSA-N	421.494	-0.272	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCc3cncnc3)CCO2)C1	1836048484	JCPIRJPDYFWTAS-LAUBAEHRSA-N	416.478	-0.096	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCC(N2CCC(NC(=O)[C@@H]3C[C@H](O)CN3)CC2)CC1	1836359558	XINFRBPQINKTDL-FHWLQOOXSA-N	422.570	-0.146	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CCO[C@]2(COCCN(C(=O)c3ncon3)C2)C1	1837490370	ALULDPQOMINSCR-HXUWFJFHSA-N	418.450	-0.162	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)[C@@H](O)C=C)C2)C1	1837698271	BEJDEXSBYOCEFL-VWKPWSFCSA-N	423.510	-0.293	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cnc(O)[nH]1)CCO2	1838069951	UZEUHEDUSMCYLZ-LJQANCHMSA-N	422.438	-0.305	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)c3c[nH]c(=O)cn3)CCO2)C1	1838634116	YFJWAXYKTUFKQE-YJBOKZPZSA-N	410.496	-0.206	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccnn3C)C2)C1	1839174144	ITYPOYJKIGSBOG-FQEVSTJZSA-N	420.466	-0.001	30	20	HBED	
C=CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](O)NC(=O)OC(C)(C)C)CCO2	1839388423	QIVFMDGKGUZNMP-KXBFYZLASA-N	413.471	-0.138	30	20	HBED	
N#CCCCN1C(=O)CCc2cc(NC(=O)C(=O)N3CCO[C@@H](C(N)=O)C3)ccc21	471078007	VGEWNNXDKMGGCS-MRXNPFEDSA-N	413.434	-0.079	30	20	HBED	
CCOC(=O)C(NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCC	479879199	JNBVNXYZOYXGBJ-LLVKDONJSA-N	411.436	-0.164	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(F)c(CN(C)C)c2)CC1	554041552	FULCBVGCTGQBHG-UHFFFAOYSA-N	419.501	-0.050	30	20	HBED	
COCc1nc([C@@H]2COCCN2C(=O)CNS(=O)(=O)c2cccc(C#N)c2)no1	583724587	SWEJXWSHYKITSL-AWEZNQCLSA-N	421.435	-0.034	30	20	HBED	
CS(=O)(=O)N1CC(CNC(=O)C(=O)N2CCN(c3ccccc3C#N)CC2)C1	589136045	ZPXKCXGWDFKSCS-UHFFFAOYSA-N	405.480	-0.786	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(C[C@H](O)COc3ccc(C#N)cc3)CC2)CC1	603846816	CLDJYSDPZDZTPL-SFHVURJKSA-N	423.539	-0.592	30	20	HBED	
CCn1nccc1C=c1sc(=C(C#N)C(=O)c2ccccc2)n(CC(N)=O)c1=O	677124009	VXSGLOQRPHCNSQ-UHFFFAOYSA-N	407.455	-0.003	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2cncc(Br)c2)c(=O)n(C)c1=O	767388442	UPQGCAHBILGXAU-UHFFFAOYSA-N	402.230	-0.446	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(C[C@@](C)(O)c2ccc(S(C)(=O)=O)cc2)CC1	777712486	BOWRVSAOIPPSEQ-QGZVFWFLSA-N	415.537	-0.617	30	20	HBED	
N#CCn1cc(NC(=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCOCC2)cn1	785149467	ZVVADAUCUVRQFQ-QGZVFWFLSA-N	410.434	-0.069	30	20	HBED	
COc1ccc(CNC(=O)C(=O)N2CCN(CC(=O)NC(C)C)CC2)cc1C#N	809501273	HDVQTCHIKGMMQP-UHFFFAOYSA-N	401.467	-0.148	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2ccncc2)c(=O)n1CCOC	916198269	IXLYSXXCXSEOKS-UHFFFAOYSA-N	402.476	-0.393	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)Cn2ccc(=O)n(C)c2=O)cc1	918608791	NZOCSXYEKGEJPC-HKWRFOASSA-N	419.463	-0.002	30	20	HBED	
Cc1nc(C#N)c(N2CCC(C(=O)NCC(=O)NCCN3CCOCC3)CC2)o1	1321079675	LBNLHLUGQJQRHT-UHFFFAOYSA-N	404.471	-0.364	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N1CCS(=O)(=O)[C@@H]2COCC[C@@H]21	1637637184	YWUMTQHPRQEEAS-GXTWGEPZSA-N	413.477	-0.860	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)c3nccnc3C(N)=O)C2)C1	1779872893	HGVCTSNLPDBGDI-DJJJIMSYSA-N	403.439	-0.390	30	20	HBED	
O=C(NC[C@@]12CCCO[C@@H]1CCN(C(=O)C/N=C/c1ccco1)C2)[C@@H]1C[C@H](O)CN1	1780602297	COCRYDGEUDYWEK-HSZUFVCDSA-N	418.494	-0.065	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@@]2(CN(C(=O)c3n[nH]c4c3CS(=O)(=O)C4)CCO2)C1	1783894889	QCDBLGPCLFHNSZ-QFYYESIMSA-N	414.509	-0.400	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1784370879	KYCSMANZMYCJMD-WIYYLYMNSA-N	413.478	-0.300	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1CC1)C2)[C@@H]1SC(=N)NC1=O	1796422013	FNIIJAAUDUJWFG-APDPGRRMSA-N	404.492	-0.208	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN(CCO)CCO)C2	1797650764	SPGWJRCJOLYTHC-AJYBTWMASA-N	409.527	-0.369	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(O)nc(O)n1)C2	1797710648	MRIFMJHGRUNHPO-WJNVRWDZSA-N	406.439	-0.336	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1COc3ccccc3O1)C2	1800773388	AUDDXXMRLGEEJX-AODNKKSCSA-N	400.387	-0.496	30	20	HBED	
O=C(COc1cccnn1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1801348235	RHYWSYVKJUOUAU-COHUGYILSA-N	416.482	-0.083	30	20	HBED	
CN(CC(=O)N1CC[C@@H](CNC(=O)CCC#N)[C@H]1c1cccnc1)C(=O)C(=O)O	1806871426	IRLPWIVJRSHDAC-WMLDXEAASA-N	401.423	-0.066	30	20	HBED	
CN1CCC(CC(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)CC1	1830009000	JUJVZCNESJKVQH-FQEVSTJZSA-N	407.467	-0.737	30	20	HBED	
Cc1nn[nH]c1C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1836301292	AGAANQXUPGDIIN-YBCYLVPRSA-N	419.486	-0.345	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(CO)on3)CCO2)C1	1838801558	GRZJDTKNJTUMRX-UZLBHIALSA-N	423.466	-0.190	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)COCCO)C2)C1	1839226243	JORHVMKVQGKMHD-MAUKXSAKSA-N	401.460	-0.747	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccc(S(C)(=O)=O)c3)C2)C1	1839805081	BSRCSDCQCHKPFP-IBGZPJMESA-N	406.460	-0.207	30	20	HBED	
O=C1C[C@H](C(=O)N2CCO[C@]3(COCCN(C(=O)C#Cc4ccccc4)C3)C2)CN1	1839867906	IRXIFOLOISHMLT-AVRDEDQJSA-N	411.458	-0.369	30	20	HBED	
Cc1nn(C)c(C)c1CC(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044144	NKAOHIPUNZHAIK-FQEVSTJZSA-N	418.450	-0.876	30	20	HBED	
N#Cc1ccc(NC(=O)C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)c(F)c1	433512379	NPMDUCIGKFUUDF-UHFFFAOYSA-N	403.414	-0.361	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(C(=O)CN(C)C)CC1	480323784	FRRHEPWALQTYOY-CQSZACIVSA-N	407.496	-0.543	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N(C)[C@H](C)c2cccc(S(N)(=O)=O)c2)C1=O	517669671	HNJLOVARJCBMAA-LLVKDONJSA-N	408.436	-0.170	30	20	HBED	
CCC(=O)N1CC[C@@H](NC(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	520275092	HYFMRALBGHROHI-IAGOWNOFSA-N	411.462	-0.098	30	20	HBED	
CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)NC[C@H]1CN(C)CCN1C	562010825	OLVRCWCGULTLQA-IBGZPJMESA-N	400.527	-0.190	30	20	HBED	
CC#CCN(C)C(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	577652458	LGKCXSMHIQPCGI-CQSZACIVSA-N	409.464	-0.148	30	20	HBED	
C[C@@H]1CN(C(=O)C(=O)Nc2ccn(-c3ccc(Cl)cc3C#N)n2)C[C@@H](C(N)=O)O1	578734805	QMLOLCCTXOZDNH-YGRLFVJLSA-N	416.825	0.437	30	20	HBED	
N#CCCN(CCN1CCOCC1)S(=O)(=O)c1cccc(S(N)(=O)=O)c1	609157905	HIGNEPIQPDJPBL-UHFFFAOYSA-N	402.498	-0.429	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2ccc(C[C@H]3CC(=O)NC3=O)cc2)CC1	742251041	OTMPLHONLBUTRN-SFHVURJKSA-N	410.474	-0.211	30	20	HBED	
CCOC(=O)C[C@@H]1CCCCC1=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	754964417	NIJNQZJPYIRSOU-NSHDSACASA-N	400.457	-0.138	30	20	HBED	
C#CCC[C@H](O)CNC(=O)C(=O)Nc1cnn(CC(=O)N2C[C@@H](C)O[C@H](C)C2)c1	799286467	OGIDRYTUCCSKAY-FMKPAKJESA-N	405.455	-0.652	30	20	HBED	
COCCNC(=O)[C@H](C#N)C(=O)c1ccc2c(c1)S(=O)(=O)N(CCOC)C2=O	917424302	KOOHFBXQGRSIJL-CYBMUJFWSA-N	409.420	-0.437	30	20	HBED	
C=CCn1cc(C(=O)N2CCC[C@](CO)(NC(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C2)nn1	1056029556	PATIAYBACDJWDD-YJAOZQDMSA-N	401.467	-0.029	30	20	HBED	
CS(=O)(=O)N1CCC(N(CC(F)F)S(=O)(=O)N2CCO[C@@H](C#N)C2)CC1	1116925760	CLWUYTWOIQNFNB-LBPRGKRZSA-N	416.472	-0.553	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N[C@H](CO)C(=O)OCc1ccccc1	1254715327	WDTRAIBPYWAXBY-OAHLLOKOSA-N	417.443	-0.054	30	20	HBED	
CNS(=O)(=O)C1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	1347733041	FBPDXOIWRQHXNZ-UHFFFAOYSA-N	400.482	-0.735	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CC[C@@]2(C1)CN(C(=O)CCn1ccnn1)CCO2	1779019694	DCOXASANEYKPLV-KNGGAZFVSA-N	403.487	-0.030	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1)n1cnnn1	1779068806	HPQMSHGVZYGIMN-JXFKEZNVSA-N	416.482	-0.237	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CC[C@@]2(C1)CN(C(=O)CN1CCOCC1)CCO2	1779104084	FTWDZPUKOQNLCH-LFQSBUTJSA-N	424.498	-0.323	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1779278256	LTBKUPQFCDKMGZ-FOIQADDNSA-N	405.499	-0.211	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H](CC)NC(N)=O)CCO2	1781268493	QTYKFDBQZWDNTD-AUUYWEPGSA-N	410.471	-0.227	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H]1COc3ccccc3O1)CCO2	1783558190	UAXKTEOBIPIDPX-JXFKEZNVSA-N	400.387	-0.256	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCN3C(=O)C=CC3=O)[C@H]2C1	1784802145	JEIZFIJZGUTAFP-QZWWFDLISA-N	417.462	-0.681	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cnc(O)nc3O)[C@H]2C1	1787428557	ZWRDBOJFLAKGRE-DHMWGJHJSA-N	404.423	-0.481	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3CNC(=O)C3)[C@H]2C1	1790858881	ZUOYXEQEWLLWTD-VGWMRTNUSA-N	405.499	-0.616	30	20	HBED	
C=CCOCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](O)N1CCOCC1	1797800981	NYFMYZXYBGUMIE-YNVMFWSZSA-N	411.499	-0.791	30	20	HBED	
N#Cc1cccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@@H](O)N2CCOCC2)C3)c1	1798861699	MWBDPXHUZULHJP-AJYBTWMASA-N	414.462	-0.588	30	20	HBED	
C[C@@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1cn2c(nc1=O)SCC2	1799074825	WHECJGMDPPUSLO-IKVITTDRSA-N	424.548	-0.201	30	20	HBED	
N#CCCC(=O)N1CC[C@H](CNC(=O)c2cc(=O)n3[nH]nnc3n2)[C@H]1c1cccnc1	1807948699	UIXCESAZJBMTPQ-CXAGYDPISA-N	421.421	-0.169	30	20	HBED	
CC(=O)N[C@@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)C(C)(C)C	1831093103	DLWZPRJYXMYFTR-FXAWDEMLSA-N	423.466	-0.918	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccnc3C)C2)C1	1831402353	WGGAVLVNLQULDN-UZLBHIALSA-N	404.467	-0.314	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCn3ccnn3)C2)C1	1831402639	NLFOFMBQIRNCBW-LPHOPBHVSA-N	405.455	-0.837	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCN(C)C(C)=O)CCO2)C1	1832286167	RGRXSJRLKOCXMB-OXJNMPFZSA-N	411.499	-0.098	30	20	HBED	
C=CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CNC(=O)c1cccnc1)CCO2	1832731677	IJDUNTYDMNZZQV-FQEVSTJZSA-N	402.451	-0.156	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)/C=C\C(=O)NC4CC4)C3)C2)CC1	1835344640	NXDDMLHZADVHMU-HZQHCPKGSA-N	402.451	-0.419	30	20	HBED	
COCCn1nccc1C(=O)N1CCOC[C@@]2(CN(C(=O)CCC#N)CCO2)C1	1835357317	SCOIDYHOFKQPKK-LJQANCHMSA-N	405.455	-0.097	30	20	HBED	
CN1CC(C(=O)N2CCOC[C@]3(CN(C(=O)/C=N/O[C@H]4CCCCO4)CCO3)C2)C1	1837533386	ROYWVTBUODYDGI-YTLJWTSXSA-N	424.498	-0.467	30	20	HBED	
CC(=O)NCC(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3ccc(C#N)cc3)C2)C1	1839856740	AHCVQTHVEKRSHV-OAQYLSRUSA-N	414.462	-0.307	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC2(CCCN2C(=O)C[C@@H]2NC(=O)NC2=O)C1	1841962649	ZKEOIEYTOFCMRS-AWEZNQCLSA-N	411.418	-0.261	30	20	HBED	
N#Cc1cc(S(=O)(=O)N2CCN3C(=O)C(=O)NC[C@H]3C2)ccc1C(F)(F)F	409509700	XQYMNXFTJFODKG-JTQLQIEISA-N	402.354	-0.092	30	20	HBED	
N#Cc1ccc(Cn2cnc(NC(=O)C(=O)N3CC(=O)N[C@H]4CCCC[C@H]43)n2)cc1	439224238	PNPPILOYCNSEOW-JKSUJKDBSA-N	407.434	0.406	30	20	HBED	
COC(=O)[C@H](O)C1CCN(CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)CC1	441249829	DDRPBZDMCQBFLT-QGZVFWFLSA-N	405.455	-0.251	30	20	HBED	
N#Cc1nc(N)n(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1C#N	490147820	ANILUAWYMFPGBH-UHFFFAOYSA-N	413.463	-0.117	30	20	HBED	
CCOCCCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2ccnn2C)c1=O	502021955	XHMCYBLROKJJMY-UHFFFAOYSA-N	419.507	-0.664	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)c1cc2c(=O)n(C)c(=O)n(C)c2n1C	531800216	WWYKACUUZYMDNG-LBPRGKRZSA-N	422.449	-0.412	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCN(C(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)C1	582996555	SPJNEEHUWZJTKI-LLVKDONJSA-N	403.424	-0.772	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCc2nnc3n(C)c(=O)c4ccccc4n23)C1=O	726042470	JISUQXMMGQEIFE-UHFFFAOYSA-N	424.373	-0.399	30	20	HBED	
Cc1ccsc1C(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CC(N)=O	727161099	OSJRDRIENRAHKV-UHFFFAOYSA-N	413.484	-0.116	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NCCOc2c(C)cccc2C)CC1	761031346	QIIVRMXPYJFBRF-UHFFFAOYSA-N	408.524	-0.116	30	20	HBED	
CNC(=O)C1CN(C(=O)C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)C1	768345160	ZNPQOJFTBDJOKO-RCCKNPSSSA-N	421.479	-0.358	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)NCCn2ncnn2)cc1	774441807	VFPONJVTZJDRJU-KGENOOAVSA-N	420.455	-0.759	30	20	HBED	
Cn1c(=O)c2nc(CN3CCN(C(=O)OC(C)(C)C)C[C@@H]3C#N)[nH]c2n(C)c1=O	796493642	SBKWOXUUWNHSNV-NSHDSACASA-N	403.443	-0.095	30	20	HBED	
C#CCC[C@H](O)CNC(=O)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1C	799286327	GHGYVTLTCNDOSG-HNNXBMFYSA-N	423.491	-0.155	30	20	HBED	
Cn1cc(S(=O)(=O)NN=C2CC(C)(C)Cc3nc(N)sc32)c(=O)n(C)c1=O	814883763	ZRDOHUZYNAISHF-UHFFFAOYSA-N	412.497	-0.222	30	20	HBED	
CC(C)[C@](C)(C#N)NC(=O)CN1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	920408235	JVIWFYCISFGVPM-HOCLYGCPSA-N	420.557	-0.825	30	20	HBED	
COCCCNC(=O)[C@H](C)N1CCN(C(=O)CCN/C(O)=C2/N=CC=CC2=O)CC1	1323409208	ZGQVZZMNKLKABB-ZJYNUGOYSA-N	421.498	-0.412	30	20	HBED	
N#C[C@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2CC(=O)NCC(F)(F)F)CCO1	1505322235	KQQRWCAFZYEKOA-VHSXEESVSA-N	401.349	-0.364	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)CN3CCN(C)CC3)C2)C1	1778261635	JQWPMRWPAKPCKE-DYESRHJHSA-N	408.543	-0.363	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)c3cnc(O)nc3O)CCO2)C1	1778969778	AEHNXYWYAJZBTM-YJYMSZOUSA-N	406.439	-0.096	30	20	HBED	
CNC(=S)NCCC(=O)N1CC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1779036500	CNYKATZARPGOJM-IBGZPJMESA-N	424.571	-0.418	30	20	HBED	
Cc1ccc(=O)n(C(C)(C)C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)n1	1783564259	IJWCKOPJPZPQGT-FQEVSTJZSA-N	416.434	-0.795	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCC#N)[C@H]2C1	1786704174	CAVPGEOWZOMSRK-QAETUUGQSA-N	409.439	-0.235	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCOCC3)C[C@@H]21	1788572684	FBPOPAJLKYRMMX-XSLAGTTESA-N	409.527	-0.129	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](O)N3CCOCC3)[C@H]2C1	1788644879	ICPVWUVJXIQTAY-LLYLOPHFSA-N	411.499	-0.792	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CNC(=S)NCC)[C@H]2C1	1790567393	MRJYMPDXWVFZHK-VGWMRTNUSA-N	410.540	-0.512	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)N1CCN(C)CC1)C2	1793359449	ZNARVQXDGCELLO-APAFKAMOSA-N	408.543	-0.197	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)ON=C(C)C	1799394454	HJLYMSPAQDOEJA-HAFSJTIUSA-N	414.459	-0.559	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)Nc1nc2c(s1)C[C@H](NC(=O)C#CC(=O)O)CC2	1819473425	UNGQCPOLKRQINJ-CLAHSXSESA-N	410.408	-0.792	30	20	HBED	
CN1CCC(CC(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)CC1	1830009005	JUJVZCNESJKVQH-HXUWFJFHSA-N	407.467	-0.737	30	20	HBED	
COC(OC)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1831034134	PXMAHSHVHXPAKV-FUNKKEAFSA-N	412.487	-0.467	30	20	HBED	
Cc1cc(CC(=O)NC2CCN(C3CCN(C(=O)C#CC(=O)O)CC3)CC2)nn1C	1833369951	RUFMNYQUMNKCHB-UHFFFAOYSA-N	415.494	-0.069	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccnn3)C2)C1	1835674244	GUZKLMYEQHGEHQ-LJQANCHMSA-N	419.486	-0.984	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCc3cncnc3)CCO2)C1	1836048482	JCPIRJPDYFWTAS-DYESRHJHSA-N	416.478	-0.096	30	20	HBED	
C[Si](C)(C)C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](N)CN)CCO2	1836490934	RRXDLXRCPMVWMS-PXNSSMCTSA-N	424.618	-0.220	30	20	HBED	
CN1CCN(C2(C(=O)N3CCO[C@]4(COCCN(C(=O)CC#N)C4)C3)CC2)CC1	1839107409	DUTSTCBPMNGLCU-IBGZPJMESA-N	405.499	-0.864	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ncn(C)n3)C2)C1	1839223672	DBOAMHWCIUELNL-KSSFIOAISA-N	408.459	-0.314	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3)C2)C1	1839223800	IMNFOTKWQWNXAU-VCBZYWHSSA-N	410.471	-0.478	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)Cn3c(=O)n(C)c4ccccc43)C2)C1	1839808731	ZDTRSAOMGIGDGZ-OAQYLSRUSA-N	412.446	-0.570	30	20	HBED	
CC(=O)NCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)ccc3F)C2)C1	1839859832	ISLZYLHBSXLZSP-FQEVSTJZSA-N	418.425	-0.097	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)C(F)(F)F)C2)C1	1840844633	GNUREYBRLFSCOC-MRXNPFEDSA-N	405.373	-0.465	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCCN(C)S(=O)(=O)c2cccs2)C1=O	435341922	CUWDPQRMCCAVLU-UHFFFAOYSA-N	414.465	-0.538	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN(C(=O)C(=O)N3CCCC3)CC2)CC1	538098295	CVXRLGMGBGJWTJ-SFHVURJKSA-N	418.542	-0.555	30	20	HBED	
CC(C)(CC(N)=O)NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	541698501	QMXOWFKQOYVUBW-UHFFFAOYSA-N	407.496	-0.365	30	20	HBED	
COCCN(C(=O)CN1CCN(c2cnccc2C#N)CC1)[C@H]1CCS(=O)(=O)C1	564275228	QAUFXSNECUYYFU-KRWDZBQOSA-N	421.523	-0.263	30	20	HBED	
CCN(CC(=O)OC)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	604472960	YNCFHMIOQXKGHO-UHFFFAOYSA-N	408.480	-0.114	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2cnn(CCOC)c2)c(=O)n1C1CC1	743726174	HSKZANHCNSCFCY-UHFFFAOYSA-N	417.491	-0.647	30	20	HBED	
Cn1c(=O)nc(O)c2nc(CCC(=O)NS(=O)(=O)c3cccc(C#N)c3)[nH]c21	750680983	JLPMVPJXRKFEDB-UHFFFAOYSA-N	402.392	-0.328	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C#N)C1=O	754380310	QPPAUNKHMNVWLX-LBPRGKRZSA-N	405.411	-0.065	30	20	HBED	
COCCNC(=O)CN1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(C#N)cc3)C2)CC1	1116073123	HPQGCCWTJNWUOW-KRWDZBQOSA-N	413.478	-0.182	30	20	HBED	
CSc1nc(O)c(C(=O)N[C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)cc1C#N	1292654755	IZTNOTPTAMHIPR-STQMWFEESA-N	412.493	-0.392	30	20	HBED	
COC(=O)CNC(=O)[C@@H]1CCCN1C(=O)C/N=C1/NS(=O)(=O)c2ccccc21	1585467123	IKDOUWWNNRKFFB-LBPRGKRZSA-N	408.436	-0.995	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H]3CCNC(=O)C3)C2)C1	1784035106	PZDDMVYBKUMXFD-MGPUTAFESA-N	405.499	-0.376	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@](C)(O)C(F)(F)F)C2	1792484196	IENIKTDEJSBNFT-CYCVCXLDSA-N	419.400	-0.252	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(OC)nn1C)C2	1792484665	WNHWEDZXRVPTCF-KUIZXIRVSA-N	417.466	-0.510	30	20	HBED	
CC(C)(C#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1cccc([N+](=O)[O-])c1=O	1800280755	GOOGQVPCZMTDLM-YWVIFJGQSA-N	417.422	-0.104	30	20	HBED	
NC(=O)c1ncccc1C(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812875151	ROXXNURJXCGCIK-KUHUBIRLSA-N	421.413	-0.017	30	20	HBED	
CS(=O)(=O)CCC(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1813577675	XOKYTZOVGPTCPH-KDOFPFPSSA-N	407.448	-0.390	30	20	HBED	
Cc1cccc(/C=C/C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)n1	1829728316	JWBMTRADHUKCED-LYSGITKLSA-N	413.430	-0.052	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(CN(C(=O)Cc4cnccn4)CCO3)C2)c1	1830966518	QRXQAFBLCGKBKN-FQEVSTJZSA-N	410.434	-0.011	30	20	HBED	
O=C(/C=C\C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1)NC1CC1	1831215986	DKHVOQZWRVKDGY-RFFSMVSESA-N	401.463	-0.309	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCC([C@@H]2CCCCN2C(=O)C#CC(=O)O)CC1	1831668440	FVGUGWDSCRCMST-IRXDYDNUSA-N	407.467	-0.155	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)COc4ccc(O)nn4)CCO3)C2)CC1	1839668583	BRDHBUFKRSJYMU-IBGZPJMESA-N	417.422	-0.679	30	20	HBED	
N#CCc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1	1840043583	HMARAHBDKUSEIV-OAQYLSRUSA-N	411.414	-0.089	30	20	HBED	
COC(=O)NCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)ON=C(C)C)C2)C1	1840322356	YWBVVNMWLZBMBA-KDOFPFPSSA-N	414.459	-0.400	30	20	HBED	
C[C@H](Cc1ccccn1)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840335000	DHMRTDMVFDFEDK-IIBYNOLFSA-N	415.446	-0.195	30	20	HBED	
Cc1cnn([C@H](C)C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1	1840407491	KDUOGUGNPCSQEO-BEFAXECRSA-N	404.423	-0.703	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840814824	ZQTOKEBRALICTL-OXJNMPFZSA-N	422.482	-0.712	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1CCCC12CN(C(=O)C(C)(C)NCCC#N)C2	1844285774	YVKJZGSOUHBFOT-INIZCTEOSA-N	422.482	-0.034	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)CCO1	409538757	XFTARHUTZUYQQB-HNNXBMFYSA-N	421.545	-0.806	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)N(CCCN1CCOCC1)[C@@H]1CCS(=O)(=O)C1	409550602	AQEBZXVWCASYIK-HZPDHXFCSA-N	422.573	-0.466	30	20	HBED	
COc1cc(OC)cc(N2CC[C@@H](NS(=O)(=O)N3CCO[C@@H](C#N)C3)C2=O)c1	410150070	KZZPWVWOZMUPDO-JKSUJKDBSA-N	410.452	-0.132	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)[C@@H]1CC(=O)N(CCN2CCOCC2)C1	461731090	VDZNEVFOEZKZKF-QGZVFWFLSA-N	423.477	0.567	30	20	HBED	
C[C@H]1CN(C(=O)[C@H](C)n2cnc(C#N)n2)C[C@@H](C)N1C(=O)[C@H](C)n1cnc(C#N)n1	467569243	QXVZENHRIBECPP-CRWXNKLISA-N	410.442	-0.117	30	20	HBED	
C=CCNC(=O)c1ccc(NC(=O)C(=O)N2CCN(c3nccn(C)c3=O)CC2)cc1	467891351	ZPVAWVHGAASDIM-UHFFFAOYSA-N	424.461	-0.017	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCC[C@H](C(=O)OCC)C2)c1=O	498460387	CEEIXCWBFGHADN-AWEZNQCLSA-N	406.439	-0.655	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCCS(=O)(=O)NCC2CCC2)cc1	517787739	WSOUCVOESNLIKE-UHFFFAOYSA-N	414.509	-0.328	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC[C@H](CNS(C)(=O)=O)C3)CC2)o1	533358492	RUTDPXMFGFUEGR-OAHLLOKOSA-N	424.527	-0.236	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	537445778	SQXSYJJKPZBPBL-UHFFFAOYSA-N	410.452	-0.936	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@H](C)CCNS(=O)(=O)c2ccccc2)C1=O	555213320	WJZMEVWWRKAJFU-CYBMUJFWSA-N	422.463	-0.164	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2c(F)cccc2Cl)c(=O)n1CC(N)=O	608911087	IUQYZTDKUPDTIC-UHFFFAOYSA-N	420.853	-0.031	30	20	HBED	
CN(C)S(=O)(=O)N1CCN(C(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)CC1	611359522	IQPBYMVPNBHGTM-UHFFFAOYSA-N	411.488	-0.601	30	20	HBED	
O=C(CCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)NO	671998408	JVLCTFXKTXKJER-UHFFFAOYSA-N	407.470	-0.729	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)Nc1cnn(CCN2CCOCC2)c1	728539480	PKOJLQMTVAIFAF-UHFFFAOYSA-N	418.479	-0.108	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CCN2CCN(c3ccccn3)CC2)CC1	742251651	XCPJQUZGZMBYJJ-UHFFFAOYSA-N	412.538	-0.123	30	20	HBED	
C[S@](=O)C1(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@H](C#N)C2)CC1	1302508791	TVYQQULKBACLJN-DDDOEAIBSA-N	413.525	-0.180	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCc2csc(CS(C)(=O)=O)n2)C1=O	1318829142	XYSYVGPQBZVQMJ-UHFFFAOYSA-N	401.422	-0.292	30	20	HBED	
CCS(=O)(=O)NCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)[C@@H](C)CC#N	1696503995	LSNNABAGZIITIG-QWHCGFSZSA-N	418.545	-0.142	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@]2(CN(C(=O)c3nccnc3C(N)=O)CCO2)C1	1781394524	AJAHBEFVMBQDOG-ORAYPTAESA-N	418.454	-0.180	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CCN1CCOCC1)C2	1782010649	SZMWGJXXLHSXSF-OXQOHEQNSA-N	407.467	-0.689	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CSC(=N)N)[C@H]2C1	1786775603	QTMLVSWSTKADSY-JJVDHKILSA-N	409.512	-0.549	30	20	HBED	
O=C(Cn1cncn1)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC3(O)CCCCC3)C[C@@H]21	1787087833	ORWBKACCBJAISQ-BZSNNMDCSA-N	415.494	-0.044	30	20	HBED	
COC(=O)NCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C(C)(C)NCCC#N)C[C@@H]21	1791475603	NRUTXAAPQIRCSG-KKUMJFAQSA-N	409.487	-0.396	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)Cn3cnnn3)c2c1	1795859728	PVHZCEDLHYUIQE-FVCICTRLSA-N	421.421	-0.676	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(O)nn3)C2)C1	1831391393	OPZVQGJITOIMTD-LIRRHRJNSA-N	404.423	-0.710	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ncn(C)n3)CCO2)C1	1833881234	LRPITKZZWHAZBG-LIRRHRJNSA-N	407.471	-0.542	30	20	HBED	
C#CC(=O)N1CCC(N2CCC(NC(=O)C3CCN(S(C)(=O)=O)CC3)CC2)CC1	1835439847	ACEVJTVLUHCBFM-UHFFFAOYSA-N	424.567	-0.137	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccccc1C(=O)OCCO)CCO2	1838569123	TWQCUCDBVKETPD-OAQYLSRUSA-N	416.430	-0.461	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H]4[C@H]5COC[C@H]54)C3)C2)c1	1838742092	QJXCESPWDPGTJS-VZHLBOQGSA-N	400.435	-0.151	30	20	HBED	
CCOc1ncccc1C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840040728	VOHXOPCGEGCUIE-HXUWFJFHSA-N	417.418	-0.362	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)N1CCCC12CN(C(=O)C(C)(C)NCCC#N)C2	1844285775	YVKJZGSOUHBFOT-MRXNPFEDSA-N	422.482	-0.034	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)c2cc(=O)nc3cccnn23)C1	1844672624	ZMBOSUVHVMDMJI-SREVYHEPSA-N	422.445	-0.235	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCCC12CN(C(=O)Cn1cc(C)c(O)nc1=O)C2	1845189681	FELZLAGBYHAHKN-UHFFFAOYSA-N	418.450	-0.030	30	20	HBED	
CN(CC(=O)NC1CC1)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	28726749	FFCNLNLPMIFYIJ-UHFFFAOYSA-N	419.507	-0.398	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)N2C[C@@H](C(=O)NC)Oc3ccccc32)C1=O	440263381	FATFWOSDCUQBGQ-ZBFHGGJFSA-N	400.435	-0.228	30	20	HBED	
COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CC(=O)NC[C@H]1C(=O)OC	447909630	BWWAQRDXQWVTKV-HNNXBMFYSA-N	405.455	-0.075	30	20	HBED	
C=C(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N(C)CC(=O)N1CCOCC1	460769396	IVZDEGBUTMAPNT-CYBMUJFWSA-N	400.505	-0.241	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCc2nn(C)c(=O)cc2C1	482504493	ILCLLEPRNZJVQC-LBPRGKRZSA-N	401.448	-0.096	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(CC(=O)NC3CCCCC3)CC2)C1=O	490373718	UALZNNXRNZMAPP-UHFFFAOYSA-N	419.482	-0.444	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)N(CCCN1CCOCC1)[C@H]1CCS(=O)(=O)C1	509409638	GLFLTJWKPHIHDI-HOTGVXAUSA-N	422.573	-0.323	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2cccc([N+](=O)[O-])c2C)CC1	517195499	NDQCBWDXQJUVCR-UHFFFAOYSA-N	403.439	-0.034	30	20	HBED	
Cc1ccc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CC(N)=O)c2=O)cc1F	521839266	SIXUVPMYNFOPLP-UHFFFAOYSA-N	400.435	-0.376	30	20	HBED	
C=CCNC(=O)CNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	538557370	ZNXRJVLIGWBGMR-UHFFFAOYSA-N	424.479	-0.224	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)N[C@H]2CCCN(Cc3nccn3C)C2=O)CC1	561412957	VKJQFMHRSBESCT-INIZCTEOSA-N	402.499	-0.206	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)N[C@@H]1CCN(C(=O)C2CCCC2)C1	588780858	CHYQPWFHVLUCGP-CQSZACIVSA-N	415.498	0.162	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCNC(=O)[C@@H]2c2cccs2)c1=O	743384540	PWFIGQQMAUWBQJ-AWEZNQCLSA-N	403.464	-0.264	30	20	HBED	
CCOc1nc2sccn2c1C=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	753929128	OQRCWHJIXAKLCN-UHFFFAOYSA-N	412.453	-0.496	30	20	HBED	
C#CCOc1ccccc1NC(=O)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1	773455905	LURYEQWMKQJCSC-UHFFFAOYSA-N	414.462	-0.360	30	20	HBED	
C#CCCN1CCN(c2ccc(S(=O)(=O)N(C)C)cc2S(N)(=O)=O)CC1	804430504	RGZIBBMRIVINKX-UHFFFAOYSA-N	400.526	-0.270	30	20	HBED	
C#CC[C@@H](CO)NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	816669024	FHQHYNXMXVNPGT-INIZCTEOSA-N	407.492	-0.200	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2(O)CCOCC2)CCO1	1316541027	QUSYPSURUIGYSX-ZIAGYGMSSA-N	411.484	-0.550	30	20	HBED	
CNC(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H](C)CC#N	1729722613	VQSGMRMDZLGQAQ-OLZOCXBDSA-N	413.504	-0.515	30	20	HBED	
C[C@H](C(=O)N1CC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)N1CSCSC1	1779148465	HPZHUOIMRHUFTA-DYVFJYSZSA-N	413.521	-0.053	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(CN(C(=O)CN3CCOC3=O)CCO2)C1	1781264273	RWBVOSYZUKKUOK-IBGZPJMESA-N	409.439	-0.222	30	20	HBED	
N#CC1(C(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)CN(CCO)CCO)C2)CCC1	1781841232	VRDMCDMHENWIBD-DYESRHJHSA-N	422.526	-0.519	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H](C)n2cnnn2)C1	1782595443	KSCAAOCETMDRPZ-YKTARERQSA-N	404.471	-0.214	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)CNC(=S)NCC)C2)C1	1782644372	KVRDCRIKHUWGQL-LIRRHRJNSA-N	412.556	-0.127	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC3CC3)C[C@@H]21	1788637938	JZRZJSATBLUZFJ-VJANTYMQSA-N	420.462	-0.126	30	20	HBED	
CC#C[C@H](CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](N)CN)c1ccc(O)cc1	1796343259	IPPCRYYYYSFJQH-GOBLKYCHSA-N	414.506	-0.235	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797742057	JISMVKUPMJTLJE-OROWCEIXSA-N	423.514	-0.801	30	20	HBED	
CN(C)C(=O)NCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C/N=C/c1ccco1	1797835947	RFWCSXDHBMQEFD-MYDUYPMMSA-N	405.455	-0.441	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@@H]2C[C@H](O)CN2)c1	1799140815	PYYDSLPKKNECLV-UKCJKJFHSA-N	402.426	-0.377	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@H]1CCN(C(=O)CNC(=N)N)[C@H]1c1cccnc1	1802480232	FJUATZONLYODPD-RVBASHTNSA-N	413.482	-0.571	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)c2cnc(O)nc2O)[C@@H]1c1cccnc1	1812878832	MIFQSTUYBHITAD-BLLLJJGKSA-N	411.374	-0.310	30	20	HBED	
C[C@@H](S)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)CN(C)C(=O)C(=O)O)CC2	1826027344	IKSALTDOWJLLRK-SFYZADRCSA-N	400.482	-0.084	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3nc(C)cc3C)C2)C1	1831386304	DVRYIJGMYZMFLK-WIYYLYMNSA-N	418.494	-0.005	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(CN(C(=O)c4ccc[n+]([O-])c4)CCO3)C2)c1	1833277376	XANRWOPNGWZJGT-HXUWFJFHSA-N	411.418	-0.096	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@@]2(CN(C(=O)CCC#N)CCO2)C1)[C@@H]1SC(=N)NC1=O	1835357408	WVXBCCFWMPGOHE-XAYKYTGQSA-N	423.495	-0.451	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CCN3CCN(C)CC3)CCO2)C1	1835405466	ZYXASNNFZYOAIH-APWZRJJASA-N	414.572	-0.601	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCOC[C@@]2(C1)CN(C(=O)Cn1ccnn1)CCO2	1836207193	NVTONUAXIUMNHK-OAQYLSRUSA-N	409.446	-0.214	30	20	HBED	
CCc1ncccc1C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041110	QVUXKHXGXVQOJQ-HXUWFJFHSA-N	401.419	-0.198	30	20	HBED	
COc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c(O)c1	1840043402	WBMSBPJSIMYBPM-FQEVSTJZSA-N	418.402	-0.441	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](C(=O)N2CCCC23CN(C(=O)C#CC(=O)O)C3)C1	1845108927	XAGBLUMQRUZARM-ZIAGYGMSSA-N	421.450	-0.494	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)CC1	24684228	XSWUBHWRDZKPIQ-UHFFFAOYSA-N	413.525	-0.643	30	20	HBED	
CCN(C[C@@H](C)C#N)S(=O)(=O)NC1CCN(S(=O)(=O)c2cnn(C)c2)CC1	410161073	ICKGSQRGEAYTJB-ZDUSSCGKSA-N	418.545	-0.111	30	20	HBED	
Cn1c(N2CCC(N(CC(F)(F)F)S(C)(=O)=O)CC2)c(C#N)c(=O)n(C)c1=O	497013078	BPUOBQLMUWDJMS-UHFFFAOYSA-N	423.417	-0.252	30	20	HBED	
C=CCn1c(O)nnc1S(=O)(=O)CC(=O)NCCCN(C(C)C)S(C)(=O)=O	551231795	FUFIIUQKNQEKNA-UHFFFAOYSA-N	423.517	-0.880	30	20	HBED	
Cc1nn(C)c(N2CCN(c3nc(=NCCO)[nH]c(=NC(C)C)[nH]3)CC2)c1C#N	553583370	SOXWENLCNPZLEM-UHFFFAOYSA-N	400.491	-0.820	30	20	HBED	
Cc1cc(NC[C@@H]2CN(C)CCN2C)c(C#N)c(NC[C@@H]2CN(C)CCN2C)n1	590580078	ZLSSSBCHADVZBQ-QZTJIDSGSA-N	400.575	0.577	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cc(C(=O)OCC)ccc2OC)CC1	795823653	ODKFDECVPMFUQI-UHFFFAOYSA-N	423.491	-0.072	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cnncc1C(=O)O)C2	1782013438	LQYCFGJDHFHLSJ-AUUYWEPGSA-N	416.390	-0.610	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@@](C)(O)CC(=O)O)C[C@@H]21	1784481407	PLIGAFRCYBRNMC-UHMUHUCWSA-N	410.467	-0.380	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)[C@@H](N)CCC(N)=O)C[C@@H]32)c1	1789344201	YOFVCGFVWCYZTR-YXWQFLTLSA-N	402.455	-0.928	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccnc1C(N)=O	1794265759	KHAFLOIUNYENLX-HGTKMLMNSA-N	400.435	-0.578	30	20	HBED	
NC(=O)[C@@H](N)CCC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/O[C@H]1CCCCO1	1798495377	SSRNXQZPFIXQII-MLWPNDLSSA-N	409.487	-0.254	30	20	HBED	
C#CCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1cn2c(nc1=O)SCC2	1799074256	IVXFHVMKIXVKHB-JLVBRIDZSA-N	416.503	-0.106	30	20	HBED	
CCNC(=S)NCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)C#CC(=O)O)CC2	1824509029	KXNBEABCBHMBBP-VIFPVBQESA-N	409.493	-0.373	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCCCO3)C2)C1	1829762419	JXFHESCLQHYWEA-ZVYDBLGCSA-N	421.494	-0.130	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)C3CC(O)C3)C2)C1	1829762913	VAXSWGYYWAEDBU-LYZRGIHZSA-N	407.467	-0.928	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C2)C1	1830053291	LJEYEDQONCUNCB-SFHVURJKSA-N	420.426	-0.203	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@@]2(COCCN(C(=O)CN3CCCCC3=O)C2)C1	1831224275	JCACAYAZEJFFCF-NRFANRHFSA-N	403.479	-0.131	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCNC3=N)C2)C1	1831486718	FONBRQXUCHCTBU-CRAIPNDOSA-N	413.544	-0.763	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cnnn1C)CCO2	1833225623	RBDFLKKZBLZEGC-IBGZPJMESA-N	407.471	-0.132	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)c3nc[nH]c3[N+](=O)[O-])CC2)CC1	1835101013	DTTPRZMRUDIPSL-UHFFFAOYSA-N	418.410	-0.409	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)CC(F)(F)C(=O)O)C3)C2)CC1	1835342380	SFVOSJGZKJIBNX-MRXNPFEDSA-N	401.366	-0.143	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CN1CCNC1=N)CCO2	1835631604	CUZNRVKDDNHQSF-GOSISDBHSA-N	411.528	-0.798	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ncon3)C2)C1	1835678141	ZTCSHTUTEUGRIH-SFHVURJKSA-N	406.443	-0.579	30	20	HBED	
CC(C)[C@@H](O)C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837440072	BOFNVSSNASQRLS-CFFCXZSUSA-N	410.515	-0.069	30	20	HBED	
NC[C@H](N)C(=O)N1CCC(OC2CCN(C(=O)/C=N/N3CCCCC3)CC2)CC1	1838073287	CKOYUBTWTVUASJ-FSTGKYBXSA-N	408.547	-0.257	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)c3c[nH]c(=O)cn3)C2)C1)C(F)(F)F	1839893626	GJARFYWUVWZVOT-INIZCTEOSA-N	416.356	-0.042	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CSc3nc[nH]n3)CCO2)C1	1840381461	KZUBGIISTDNKRR-XHDPSFHLSA-N	401.514	-0.329	30	20	HBED	
COc1ccc(C#N)cc1NC(=O)C(=O)N1CCN(C(=O)C(=O)NC(C)C)CC1	50169113	ZWQAQFGYIKKSQB-UHFFFAOYSA-N	401.423	-0.299	30	20	HBED	
CCN1CCN(CC(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)C(=O)C1=O	56953651	XBHGLOZIPWCIIG-UHFFFAOYSA-N	400.439	-0.237	30	20	HBED	
COCCN1CCC(NC(=O)C(=O)N2CCN(c3ncccc3C#N)CC2)CC1	477626718	MEBDJJCSIAQBDH-UHFFFAOYSA-N	400.483	-0.171	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CN4CCCN3CC4)CC2)cc1	479313158	IPHHFRDHASFYFZ-SFHVURJKSA-N	403.508	-0.219	30	20	HBED	
COC(=O)Cn1ncc(NC(=O)C(=O)N2CCN(c3cccc(C#N)n3)CC2)c1C	484089228	XOMDJHDKBRTCTE-UHFFFAOYSA-N	411.422	-0.082	30	20	HBED	
Cn1nccc1C=c1sc(=C(C#N)C(=O)[C@@H]2CCOC2)n(C[C@H]2CCCO2)c1=O	489007587	HESHJWFVCCEODP-UKRRQHHQSA-N	414.487	-0.069	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1	514853802	LRZQGZVVIORYQR-UHFFFAOYSA-N	422.488	-0.157	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)C(=O)NCCNC(=O)c3cccnc3)CC2)nc1	556087158	LVGWWWJOCOMSIW-UHFFFAOYSA-N	407.434	-0.457	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CCC[C@@H](C(=O)NC(C)C)C2)CC1	557374758	NFFOWIIOPLAYDT-SJORKVTESA-N	421.542	-0.368	30	20	HBED	
CN1CCN(C)[C@H](CNC(=O)C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)C1	562012532	KFZGTLBXHBHGGD-HXUWFJFHSA-N	412.538	-0.045	30	20	HBED	
C[C@H](NC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1)[C@@H](C)N1CCOCC1	567260220	WMRSUBWAHLJWPA-JKSUJKDBSA-N	400.483	-0.173	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2sccc2Cl)c(=O)n1CC(N)=O	578876077	PXWLWJVEOHUCGC-UHFFFAOYSA-N	408.892	-0.108	30	20	HBED	
N#Cc1ccc(NC(=O)C(=O)N2CCN(c3cc(N4CCOCC4)ncn3)CC2)nc1	581681137	ZKBOOCKCWSRYFK-UHFFFAOYSA-N	422.449	-0.133	30	20	HBED	
N#Cc1ccc(N2CCC[C@@H]2C(=O)N2CCN([C@H]3CS(=O)(=O)C[C@H]3O)CC2)cc1	615931419	SOYXCYFFKWIJEJ-CEXWTWQISA-N	418.519	-0.171	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN([C@H]3CCCN(C)C3)CC2)c1=O	738214701	QSPRIXSXPVFVEU-KRWDZBQOSA-N	404.515	-0.787	30	20	HBED	
CCOC(=O)C[C@H]1CCCCC1=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	754964416	NIJNQZJPYIRSOU-LLVKDONJSA-N	400.457	-0.138	30	20	HBED	
CCOC(=O)CON=C(C(=O)NC1CCN(CC(=O)N(C)C)CC1)c1cc[nH]n1	772246168	KEMUVTLOCYRBRR-UHFFFAOYSA-N	408.459	-0.638	30	20	HBED	
CCOC(=O)CON=C(C(=O)N[C@@H]1CCN(C2CCN(C)CC2)C1)c1cc[nH]n1	772268454	SZFMFCWPFCBKAF-CQSZACIVSA-N	406.487	-0.022	30	20	HBED	
Cn1c(=O)c2cc(C(=O)OCc3cc(O)n4ncc(C#N)c4n3)cnc2n(C)c1=O	782640369	OMOJUNTTZCQAHV-UHFFFAOYSA-N	407.346	-0.391	30	20	HBED	
C#CCN=c1nc(N2C[C@H]3[C@@H](C2)[C@@H]3C(=O)OC)[nH]c(N2C[C@H]3[C@@H](C2)[C@@H]3C(=O)OC)n1	813621419	VDFHVWWBAJKISX-AEZKZLSMSA-N	412.450	-0.951	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(CC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)CC1	1254166180	RZFLIYOPQFKCMM-MSOLQXFVSA-N	411.572	-0.517	30	20	HBED	
CC(C)C[C@H](NS(=O)(=O)N1CCO[C@@H](C#N)C1)C(=O)N1CC[C@H](N(C)C)C1	1464049911	SVELEZSRIJAKNJ-JYJNAYRXSA-N	401.533	-0.378	30	20	HBED	
CS(=O)(=O)CCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1620162467	PQONSGWHBGZYBF-CABCVRRESA-N	421.527	-0.160	30	20	HBED	
CN(C)C(=O)NCC(=O)N1CCO[C@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779014509	VMRFUDOVGRVDFW-IOVUBPJKSA-N	408.503	-0.441	30	20	HBED	
CC(=O)N/C(=C\c1ccco1)C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783562778	HKNIHAJTSCNVQP-TUOAVLBBSA-N	415.402	-0.326	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@@](C)(O)CC(=O)O	1801006872	LOJKRKNFQRXKML-VUWABONQSA-N	413.471	-0.007	30	20	HBED	
N#CCCC(=O)N1CC[C@@H](CNC(=O)c2cc(=O)n3[nH]nnc3n2)[C@H]1c1cccnc1	1807948702	UIXCESAZJBMTPQ-SUMWQHHRSA-N	421.421	-0.169	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccnnc3)C2)C1	1829764810	WOGGCHAJPGXSGK-HZQHCPKGSA-N	415.450	-0.595	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccnc3C(N)=O)C2)C1	1840157800	BAIYFTPVXYLTJO-SGTLLEGYSA-N	408.480	-0.431	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2cccc(S(=O)(=O)N(C)C)c2)c1=O	25521778	XDMPEMVQOYRQBD-UHFFFAOYSA-N	406.464	-0.158	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)CC3(C#N)CC3)CC2)C[C@@H](C)O1	463349002	OXXRLURNUGUKSE-OKILXGFUSA-N	406.530	-0.408	30	20	HBED	
C[C@@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C[C@H](CO)O1	469984568	TZGRBIHHJLXRPR-NVXWUHKLSA-N	422.507	-0.527	30	20	HBED	
COCCNC(=O)CN1CCN(C(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)CC1	516386258	XLPGSXYFNIFLKG-UHFFFAOYSA-N	422.507	-0.620	30	20	HBED	
COCCN(CC(=O)N1CCN([C@H](C#N)C(C)C)CC1)[C@@H]1CCS(=O)(=O)C1	537031652	ACMHATHJSQZHFB-IAGOWNOFSA-N	400.545	-0.186	30	20	HBED	
Cc1nc(CN2CCN(C(=O)CNS(=O)(=O)c3cccc(C#N)c3)CC2)no1	569892194	CZFHOBWBPCYFFF-UHFFFAOYSA-N	404.452	-0.128	30	20	HBED	
C#CCN1CCN(C(=O)CN(C)c2c(O)nc(=O)n(Cc3ccccc3)c2N)CC1	748815200	LOBOHEFFZYYNBD-UHFFFAOYSA-N	410.478	-0.207	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCC(=O)N1CCCC[C@H]1C(N)=O	767677904	VEWZLSKTCOXULW-DOMZBBRYSA-N	422.463	-0.365	30	20	HBED	
CCOC(=O)C(=O)c1cc(S(=O)(=O)NCCN/C(O)=C2/N=CC=CC2=O)cn1C	804993367	MKTSRULVSWFTME-PEZBUJJGSA-N	424.435	-0.424	30	20	HBED	
N#CCCN1CCN(C(=O)[C@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)CC1	1152068934	SKWWIBVNPKXWDA-AWEZNQCLSA-N	405.480	-0.255	30	20	HBED	
C[C@@H](C#N)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)O	1301969645	ZSLLBAYXESPLFU-STQMWFEESA-N	400.505	-0.022	30	20	HBED	
CC(=O)Nc1ccc(C(=O)N2CC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1O	1782136089	SFQUHTPIMZGANP-HXUWFJFHSA-N	415.402	-0.118	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC[C@@]4(CN(C(=O)COCCO)CCO4)C3)c2c1	1782199503	PZPLOGDROPBFKU-HXUWFJFHSA-N	413.434	-0.113	30	20	HBED	
C[C@@H](CS(C)(=O)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C#N)c[nH]1)C2	1793370284	HJPRFQMATHKGRD-ZIEJDFEHSA-N	408.480	-0.230	30	20	HBED	
O=C(CN1CCCC1=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1795451116	UJXAOQYSYYAEQE-VTJZSFSSSA-N	405.499	-0.330	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc[n+]([O-])cc1)C2	1795599004	JSLZFUQYDDQORM-BJWYYQGGSA-N	401.467	-0.195	30	20	HBED	
COc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C(C)(C)NCCC#N)C3)nn1	1798370393	UPSLUWRLXPMWLX-XOIINTDNSA-N	416.482	-0.030	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCS(C)(=O)=O)C2	1799395622	FNDQWUMNJKOYFD-AYDFFVQHSA-N	403.501	-0.188	30	20	HBED	
C=C(C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1C(=O)CNC1=O)C2)C(F)(F)F	1800548201	KYTDZBWXFRXBBU-DDFAGTSDSA-N	404.345	-0.754	30	20	HBED	
C[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1C(=O)CSC1=S)C2	1800989101	CJSDRUQDSFAUBV-XHSYRHOGSA-N	403.551	-0.245	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCN(C)C(C)=O)C2)C1	1831418163	AKYLMZCOHPRGQJ-OXQOHEQNSA-N	411.499	-0.098	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCC([C@@H]2CCCCN2C(=O)C#CC(=O)O)CC1	1831668441	FVGUGWDSCRCMST-SJORKVTESA-N	407.467	-0.155	30	20	HBED	
Cc1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c(C)n1C	1838389040	FWNHYYBUSGRKSK-HXUWFJFHSA-N	403.435	-0.200	30	20	HBED	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)Cn3cnc(C#N)n3)CC2)c1	21914974	RFKAMHJSYWQPIE-UHFFFAOYSA-N	420.451	-0.300	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(C[C@@H](O)COc2cccc([N+](=O)[O-])c2)c1=O	30531593	RXKATZSHSMEGPF-CQSZACIVSA-N	404.379	-0.108	30	20	HBED	
CCN(CCC#N)S(=O)(=O)N1CCC(NS(=O)(=O)NCC(F)(F)F)CC1	410390830	SCTHKEFTKYTKDS-UHFFFAOYSA-N	421.467	-0.083	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(=O)Nc3cnns3)CC2)cc1	429695436	HPVWQLRATVPMCN-UHFFFAOYSA-N	406.449	-0.119	30	20	HBED	
CCOC(=O)[C@@](C)(O)CNC(=O)C(=O)Nc1ccn(-c2cccc(F)c2C#N)n1	441361443	SSRHQFNWOBGKHY-SFHVURJKSA-N	403.370	0.252	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N[C@@H]1CC(=O)N([C@H]2C[C@H]2C)C1	460728827	RJRQHVOYCUZLEJ-DFBGVHRSSA-N	407.434	0.511	30	20	HBED	
COC(=O)[C@H](NC(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1)c1ccn(C)n1	470750929	GXYPKTDMPKPBBP-XHDPSFHLSA-N	405.436	-0.011	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCCN1CCC[C@@H]1C(N)=O	481756942	OHCQLHUNNMSNMD-XJKSGUPXSA-N	407.496	-0.319	30	20	HBED	
CCn1c(=C(C#N)C(=O)N2CCS(=O)(=O)CC2)sc(=Cc2ccsc2)c1=O	488115643	GYIXECDRTGSWNP-UHFFFAOYSA-N	423.541	-0.249	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1F	489084248	YYZRSEVHLLFUFF-UHFFFAOYSA-N	410.427	-0.611	30	20	HBED	
CC(C)Oc1ccc(C#N)cc1NC(=O)C(=O)N1CCN(CCS(N)(=O)=O)CC1	494422260	BMCHTGJLCMCKAP-UHFFFAOYSA-N	423.495	-0.283	30	20	HBED	
CCOc1cc(C#N)cc(Br)c1OCC(=O)N(CC(N)=O)CC(N)=O	501936168	SFHIDGHUMNNZBI-UHFFFAOYSA-N	413.228	-0.103	30	20	HBED	
CC(=O)N[C@@H](CC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1)C(N)=O	525380764	FFRIXTRLIKJRHS-LBPRGKRZSA-N	400.395	-0.165	30	20	HBED	
N#Cc1c(N2CCOCC2)n[nH]c1NS(=O)(=O)c1ccc(-n2cnnn2)cc1	548697655	UZOJUJLJTLHEQF-UHFFFAOYSA-N	401.412	-0.106	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc3c(c2)OCCCO3)CC1	560793019	RSNZEJRWQFGJCY-UHFFFAOYSA-N	416.478	-0.090	30	20	HBED	
N#Cc1ncn(-c2ccccc2NC(=O)C(=O)N2CCN(CC(=O)NC3CC3)CC2)n1	562138178	HJWWUQZVDRPLHU-UHFFFAOYSA-N	422.449	-0.500	30	20	HBED	
C=CCNc1nnc(S(=O)(=O)[C@H](C)C(=O)N(CC)[C@H]2CCS(=O)(=O)C2)s1	563495226	CIHTUDUVMMUNHA-MNOVXSKESA-N	422.554	0.334	30	20	HBED	
COCCN(CC(=O)[C@@H](C#N)C(=O)N1CCS(=O)(=O)CC1)C(=O)OC(C)(C)C	734083873	VCZLYRLUOCMDCF-CYBMUJFWSA-N	417.484	-0.164	30	20	HBED	
C#CCNC(=O)C1CCN(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1	747823091	KEOVYEOBYJOCPA-UHFFFAOYSA-N	406.508	-0.546	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)OC(=O)Cc1nn(CCO)c(=O)c2ccccc12	750364837	APOUZUOVCZPSGS-LBPRGKRZSA-N	402.407	-0.125	30	20	HBED	
CCCC[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCCC(=O)NC(N)=O	754239633	BEKKEQRUMKSSKX-GFCCVEGCSA-N	409.468	-0.015	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H](C)C2CCN(C(=O)OC)CC2)CC1	807833397	CXRIQPOBLWIKAO-HNNXBMFYSA-N	423.514	-0.584	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C(=O)OC)CC1	1329716826	MFJYKJUSRSXKRA-UHFFFAOYSA-N	424.435	-0.563	30	20	HBED	
C[C@@H](C#N)CN(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCS(=O)(=O)N(C)C	1508426543	VEBRDPUVQGWEGB-STQMWFEESA-N	418.545	-0.333	30	20	HBED	
CCS(=O)(=O)NCCn1c(-c2ccc(C#N)cc2)nnc1N1CCNC(=O)C1	1747442000	ZYPNODAHNXUKAX-UHFFFAOYSA-N	403.468	-0.308	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C2=NNC(=O)C2)C1	1779308934	AXOZKJCIPGCOGN-BXTJHSDWSA-N	406.483	-0.051	30	20	HBED	
COC(=O)[C@H]1CC[C@@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)C1	1784084935	XFGLHAOEFRPQRY-YXMSTPNBSA-N	406.435	-0.357	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1784369665	GMOZPDKKDJRFKG-UZLBHIALSA-N	414.466	-0.409	30	20	HBED	
N#CC1(C(=O)N2CC[C@]3(CN(C(=O)c4cc(=O)n5[nH]cnc5n4)CCO3)C2)CCC1	1785365431	XNSCUUKUWGIZNA-IBGZPJMESA-N	411.422	-0.445	30	20	HBED	
C#CCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CS(=O)(=O)N3CCCC3)C[C@@H]21	1792171946	AMICLVISTAJXDR-ULQDDVLXSA-N	411.524	-0.195	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](N)Cc1cccnc1)C2	1793342910	YPWIGEOPOSPELO-GYFISPQKSA-N	400.479	-0.421	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc(O)nn1	1794561694	NEFBZAIZPOJZSA-LXLDKNIXSA-N	401.423	-0.756	30	20	HBED	
Nc1n[nH]c(CCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C/N=C/c2ccco2)C3)n1	1797624869	DHASFNFKOMIBPI-ZWOSCFJOSA-N	415.454	-0.379	30	20	HBED	
N#Cc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2nccnc2C(N)=O)cc1	1798357178	FRDRXUINRXOIDA-MUJYYYPQSA-N	420.429	-0.036	30	20	HBED	
C=CCC(F)(F)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@@H]1NC(=O)NC1=O)C2	1800543216	SEBZGFQKOGCQIH-NOHGZBONSA-N	400.382	-0.615	30	20	HBED	
CC(=O)Nc1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)cc1	1800778116	AUDFSIIEQWIRNQ-VPTLXERWSA-N	413.430	-0.135	30	20	HBED	
O=C(O)C#CC(=O)N[C@H]1CCc2nc(NC(=O)COc3ccc(O)nn3)sc2C1	1824560406	DHQCNNOWXBDHFO-VIFPVBQESA-N	417.403	-0.282	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)COCCO)C3)C2)cc1	1829905728	KLEKIOXNBXDZLD-NRFANRHFSA-N	417.462	-0.434	30	20	HBED	
CNC(=S)NCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830058292	UJCYBECRUVVTGS-GOSISDBHSA-N	411.528	-0.523	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CN1CCNC1=N)CCO2	1835631605	CUZNRVKDDNHQSF-SFHVURJKSA-N	411.528	-0.798	30	20	HBED	
CC#CC[C@@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C(O)O)C2)C1)c1ccccc1	1837611202	CSCNIWLVEMZPPA-XMSQKQJNSA-N	416.474	-0.049	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCNC3=N)C2)C1	1839887427	CBCHYHBHJHDQGT-KRWDZBQOSA-N	415.441	-0.506	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](N)Cc3cscn3)C2)C1	1840842213	UHBRQLXQBRBTOQ-LPHOPBHVSA-N	406.508	-0.117	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(C[C@@H](O)CN2C(=O)c3ccccc3C2=O)c1=O	30531567	XZBACBOATMBXMJ-ZDUSSCGKSA-N	412.402	-0.799	30	20	HBED	
Cc1ccc(C(=O)N(C)C[C@@H](O)CN2CCOCC2)cc1S(=O)(=O)NCC#N	434476735	AAKBITZBGYRXJK-MRXNPFEDSA-N	410.496	-0.438	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(N3CCNC(=O)C3)nc2)cc1	567653369	VIWAPWPASCLJIR-UHFFFAOYSA-N	414.447	-0.194	30	20	HBED	
C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](S(=O)(=O)NC(C)C)C1	569292556	RPOZFJRNNGVQKZ-QWHCGFSZSA-N	420.561	-0.019	30	20	HBED	
Cc1nsc(N2CCN(CC(=O)N3CCN(CC(=O)N(C)C)CC3)CC2)c1C#N	589285149	LKHUSIXMBPUPBC-UHFFFAOYSA-N	419.555	-0.322	30	20	HBED	
CCCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CC(=O)N(C)C	604270247	JEXHSLFVDXJXGG-UHFFFAOYSA-N	416.507	-0.849	30	20	HBED	
C=CCNC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	611667581	UQFHAVHYZZQQJO-YPMHNXCESA-N	412.424	-0.863	30	20	HBED	
CON=Cc1ccc(C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)cc1	734123152	KKDGTADYXZBPLE-UHFFFAOYSA-N	409.512	-0.083	30	20	HBED	
N#CCn1cc(NC(=O)C(=O)N2CCO[C@@H](CN3C(=O)c4ccccc4C3=O)C2)cn1	746447341	XABZDUVLNJPMNM-CQSZACIVSA-N	422.401	-0.131	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(C(=O)C2CCN(S(N)(=O)=O)CC2)[C@H](C#N)C1	754388354	HRDOMWORVIEZAG-CYBMUJFWSA-N	401.489	-0.127	30	20	HBED	
Cn1cnc(S(=O)(=O)NCC(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)c1	756890085	HKEDKKVFYQYFOP-RYUDHWBXSA-N	412.472	-0.426	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1S(=O)(=O)N1CCC2(CC1)OCCO2	766832141	GZBCIBCNPOFLIS-AWEZNQCLSA-N	408.484	-0.058	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)NCc2ccco2)c1	769763634	NDUIZUUJAPWKDU-UHFFFAOYSA-N	420.403	-0.001	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NCC1CCN(S(=O)(=O)C(F)F)CC1	800053052	RRBYPRZCJKBXEN-UHFFFAOYSA-N	418.488	-0.053	30	20	HBED	
COC(=O)N1CCC[C@H](NC(=O)C(=O)N2CCN(c3cc(C#N)ccn3)CC2)C1	804015841	HVOQPRFQSZRRBY-HNNXBMFYSA-N	400.439	-0.051	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)NC2CCC3(CC2)NC(=O)NC3=O)cc1	804731949	ZJWXDHWQEZCOOZ-UHFFFAOYSA-N	404.448	-0.151	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)[C@@H]1CCCO1	809305565	FVEZWBWLZRHMOO-IRXDYDNUSA-N	423.466	-0.044	30	20	HBED	
O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)NCCCn1cc(CO)nn1	811597518	ALGFBDCYEGELIJ-UHFFFAOYSA-N	406.468	-0.204	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCC(C(=O)NCC(C)C)CC2)c1=O	887560307	IYWGPPHCBKBJRL-UHFFFAOYSA-N	405.499	-0.015	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cc3c(c(S(N)(=O)=O)c2)CCC3)CC1	1116103602	JTIFADVRPMBRMW-UHFFFAOYSA-N	418.519	-0.280	30	20	HBED	
CS(=O)(=O)N1CCN(CCNS(=O)(=O)Cc2ccc(F)cc2C#N)CC1	1208530690	FJGDZKRFZAEAAK-UHFFFAOYSA-N	404.489	-0.306	30	20	HBED	
CN(C)S(=O)(=O)CCS(=O)(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1	1309179824	XIPRKLSXRXRMDY-MRXNPFEDSA-N	400.526	-0.082	30	20	HBED	
O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)NCc1nnc2n1CCOC2	1338948246	ZWETZQBKOAVHDG-UHFFFAOYSA-N	404.452	-0.057	30	20	HBED	
CN(C)S(=O)(=O)CCn1c(-c2ccc(C#N)cc2)nnc1N1CCNC(=O)C1	1766944927	LOBFIFHRNYSRGU-UHFFFAOYSA-N	403.468	-0.356	30	20	HBED	
CN[C@@H](CC(=O)N1CCO[C@@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1)C(=O)O	1779137253	KGZHOVFPJWOBLV-JCBCYHQMSA-N	406.439	-0.409	30	20	HBED	
CCNC(=S)NCC(=O)N1CC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1782644796	SFWXROWETYHMKU-MEGCXXLRSA-N	424.571	-0.228	30	20	HBED	
CCOc1cnc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)cn1	1785610563	FPWGWHCBMUBZHH-YDHLFZDLSA-N	402.407	-0.443	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3C[C@H](O)CN3)[C@H]2C1	1789762671	FNCTZNKWVMCQGW-WOYTXXSLSA-N	409.483	-0.802	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)COc3cccnn3)[C@H]2C1	1791598038	KGEXOJBQUYWCQX-QAETUUGQSA-N	402.451	-0.127	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CN1CC(=O)NC1=O)C2	1792563298	WJPDKTGAIROAEH-GJLBMKCESA-N	403.439	-0.965	30	20	HBED	
N#Cc1cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C(O)O)ccc1Br	1792799230	ULWNCDVCRIOAAK-DABQJJPHSA-N	424.251	-0.165	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2)c1cc(O)ncn1	1793492626	LXGOCYYDEMTGAP-BCHGJFLFSA-N	419.438	-0.086	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1)n1cnnn1	1797742890	JBFVMFGQRAMHDE-JYINCGGUSA-N	404.475	-0.705	30	20	HBED	
Cc1cc(C(=O)NCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC2CC2)C3)no1	1797825729	ACZUYJXEWMMWKM-CCWDJLKJSA-N	400.435	-0.284	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@@H](CNC(=O)CN(C)C(=O)C(=O)O)[C@@H]1c1cccnc1	1812393383	JEQSEIOSEAKBHY-WHOFXGATSA-N	408.480	-0.051	30	20	HBED	
NC(=O)c1nccnc1C(=O)N[C@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825667860	ZBUUGSRWEGAALQ-QMMMGPOBSA-N	414.403	-0.654	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@H]2CCC(=O)NC2)CCO3)c1	1829956573	OWXQQIOQNYSCOX-MGPUTAFESA-N	415.450	-0.517	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3C(=O)CNC3=O)CCO2)C1	1832333877	CKONCDRJPOYGQB-KUHUBIRLSA-N	408.455	-0.793	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CN1CCCC1=O)CCO2	1835406291	YTYLUOLLHVNRRH-LJQANCHMSA-N	411.524	-0.016	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCCC3=O)CCO2)C1	1835406350	ZOZCAPISMCWZEG-OXQOHEQNSA-N	409.483	-0.344	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCOC[C@]2(C1)CN(C(=O)Cn1cncn1)CCO2	1836134113	NUSMELDSYVMUIS-NRFANRHFSA-N	409.446	-0.214	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccncc3O)CCO2)C1	1837814136	GIHNHYVZGHDQGD-MGPUTAFESA-N	403.435	-0.105	30	20	HBED	
C[C@H](Cn1cccn1)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840040915	FLALBFPRTXTYCA-BEFAXECRSA-N	404.423	-0.936	30	20	HBED	
N#C[C@H]1CN(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CCO1	436121846	DLCDPMGZDVVETO-INIZCTEOSA-N	408.480	-0.452	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2C[C@@H](C)O[C@@H](C(N)=O)C2)cc1	471001684	RGCTWWHCSHJHLS-IUODEOHRSA-N	424.479	-0.467	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCN([C@H](C)C(=O)NC3CC3)CC2)CC1	512467244	AZIPDSYBSSRZFQ-IEBWSBKVSA-N	404.559	-0.037	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2ccc3c(c2)[nH]c(=O)c(=O)n3CC)CC1	733148635	GGJGYICJADPJHA-UHFFFAOYSA-N	411.462	-0.393	30	20	HBED	
C#CCOc1cccc(NC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)c1	735590653	JGTXEEFQZJAQLV-UHFFFAOYSA-N	408.480	-0.670	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CC[S@](=O)c2ccc3c(c2)OCCO3)CC1	746215803	PZFFHUJLSRQMMD-LJAQVGFWSA-N	419.503	-0.151	30	20	HBED	
Cn1cnc(S(=O)(=O)NCC(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)c1	756890084	HKEDKKVFYQYFOP-NWDGAFQWSA-N	412.472	-0.426	30	20	HBED	
C#CCN1CCN(S(=O)(=O)CCOCCN2C(=O)c3ccccc3C2=O)CC1	809398084	PLVYMYQTEBBJSL-UHFFFAOYSA-N	405.476	-0.120	30	20	HBED	
COC(=O)CNC(=O)[C@@H](C)OC(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21	853707891	XPDXUEMAKWEWSC-LLVKDONJSA-N	411.436	-0.274	30	20	HBED	
C[C@H](CC#N)N(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCNS(C)(=O)=O	1509953988	MVTSHHZMVZBFBJ-NEPJUHHUSA-N	404.518	-0.532	30	20	HBED	
C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C[C@@H]21	1790794517	OPRLHETWZSLAAK-AJNGGQMLSA-N	422.482	-0.632	30	20	HBED	
CC(C)(C)OC(=O)NC[C@@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCC#N)C2	1792886151	WAAPHCGENQXUQL-HLPPOEQASA-N	410.471	-0.235	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNC(=O)c1cccnc1)C2	1793340323	FCVHGYHOVDKLFZ-VYCZESIESA-N	414.462	-0.561	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](N)Cc1cscn1	1796304779	GIUVXCYWQCYLQD-QZLJAVCYSA-N	406.508	-0.359	30	20	HBED	
C[C@@H](Cn1cncn1)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797742342	QJIYJYIEQVLIGZ-PIJUKDEPSA-N	417.514	-0.025	30	20	HBED	
O=C(C/N=C/c1ccco1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCOCC1)C2	1797837001	HUSPMZGQPZJETK-NDUHXSDOSA-N	404.467	-0.380	30	20	HBED	
CN1CCN(C2(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)C3(C#N)CC3)C4)CC2)CC1	1799191466	GKWFFQPGCQFBTK-BJWYYQGGSA-N	401.511	-0.340	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1CCN(c3cc(OC)ncn3)CC1)C2	1800450897	QTNULYGSUZHRJX-CWPLJXCYSA-N	413.478	-0.076	30	20	HBED	
Cn1c(C(=O)N2CCO[C@@]3(COCCN(C(=O)C4(C#N)CC4)C3)C2)cccc1=O	1833870214	SDLGDKMTMZWSCT-FQEVSTJZSA-N	400.435	-0.241	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)CCN3CCOC3=O)CC2)CC1	1835456495	NZCRDBRLTDTYOS-UHFFFAOYSA-N	420.466	-0.512	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](N)c3ccccn3)CCO2)C1	1835695160	JUULTYHVCXGFCF-MMOPVJDHSA-N	416.478	-0.424	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)n3cnnn3)C2)C1	1837402159	DNNKSLBJCGYYTO-ZRGWGRIASA-N	422.486	-0.736	30	20	HBED	
NC(=O)CCC(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837446713	MZMXJGNIDLLNQR-CIPMJJFUSA-N	409.487	-0.820	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838738976	GZRGBALOTMGVTN-OXJNMPFZSA-N	415.450	-0.423	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc[nH]3)C2)C1	1839174131	HQKIXEXDGVSSSL-LJQANCHMSA-N	406.439	-0.011	30	20	HBED	
CCOC(=O)O[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1839686901	YVZKOVBTYBXWRH-ACJLOTCBSA-N	412.395	-0.908	30	20	HBED	
C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(S(=O)(=O)NC)c1	145973077	RVEJXEPYXCHABC-GFCCVEGCSA-N	408.523	-0.042	30	20	HBED	
CCN(CCC#N)S(=O)(=O)NC[C@@H](NS(=O)(=O)N(CC)CCC#N)C1CC1	409587596	QZMLSDKQOGUTIE-OAHLLOKOSA-N	420.561	-0.095	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2[C@@H](C(=O)OCC)CC[C@@H]2C(=O)OCC)C1=O	511899143	POSRQIZLAWPLDE-VXGBXAGGSA-N	409.395	-0.551	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(C(=O)NCC#Cc3cccc(F)c3)CC2)CC1	512157331	XAPIGQJXVIIVNB-UHFFFAOYSA-N	423.514	-0.003	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)c(C#N)c2)c(=O)n1CC(N)=O	525173322	XLNLYJQHAJNZRQ-UHFFFAOYSA-N	423.454	-0.919	30	20	HBED	
CNS(=O)(=O)[C@H]1CCCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)C1	531710141	LOUDCXDMZSMIBH-WFASDCNBSA-N	414.509	-0.235	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cc(F)cc(F)c2)c(=O)n1CC(N)=O	535136620	DWFUUODZADQDRI-UHFFFAOYSA-N	406.414	-0.297	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN(C(=O)CN3CCCC3)CC2)CC1	539240423	UUKCQKLQCSHAOX-IBGZPJMESA-N	404.559	-0.081	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)NCCC(=O)N1CCN(C)CC1	543224355	RFFGSSPAIOSTCA-UHFFFAOYSA-N	417.466	-0.198	30	20	HBED	
C=CCSCCNC(=O)C(=O)N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1	552519996	CNOFRISVJBISFG-AWEZNQCLSA-N	405.542	-0.325	30	20	HBED	
C[C@H](NC(=O)C(=O)N1CCN(c2ncccc2C#N)CC1)[C@@H](C)N1CCOCC1	557702891	DACNEQBEPLANHX-JKSUJKDBSA-N	400.483	-0.173	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccc(OC)cc3)C2)CC1	728530679	MNLOSEKDBQDUIO-SFHVURJKSA-N	412.490	-0.063	30	20	HBED	
C#CCNC(=O)CN1CCN([C@H](C)C(=O)Nc2cccc(S(N)(=O)=O)c2)CC1	728573164	SOQSCBAFWITOFQ-CQSZACIVSA-N	407.496	-0.972	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)CC1	728590017	RWNNVNBAYVEIHK-UHFFFAOYSA-N	408.480	-0.291	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@H](C)NS(=O)(=O)c2cccs2)CC1	729257262	YUFHONWFOGSIIV-AWEZNQCLSA-N	412.537	-0.301	30	20	HBED	
Cn1cc(N2CC[C@@H](OC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)C2=O)cn1	732312048	XZNYIPKOUODOSX-OAHLLOKOSA-N	403.420	-0.081	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2cc(C(=O)OCC)n(C)c2)CC1	760573902	XJGUPHQDIKRMIJ-UHFFFAOYSA-N	410.496	-0.352	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCc1cc(=O)n(C)c(=O)n1C	767627695	AZYBDCJATDGSSK-NSHDSACASA-N	406.420	-0.634	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(C3(C)OCCO3)cc2)CC1	767764857	ZSRIRKVGCGTQCJ-UHFFFAOYSA-N	407.492	-0.038	30	20	HBED	
Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)[C@@H](C#N)C(=O)c1nccn1C	1342560015	XYNJFXRDYSIWRQ-CYBMUJFWSA-N	405.436	-0.015	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCO[C@H](C#N)C2)n1CCC(=O)N1CCOCC1	1741679419	UDENUTPMYJLQIJ-CQSZACIVSA-N	405.459	-0.606	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](O)NC(=O)OCC)C2)C1	1778781772	QYOFJOSYOBZTHV-VQIMIIECSA-N	413.471	-0.136	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CC[C@]2(C1)CN(C(=O)CCn1ccnn1)CCO2	1779019697	DCOXASANEYKPLV-ORTNRGLGSA-N	403.487	-0.030	30	20	HBED	
CN1CCN(CC(=O)N2CCO[C@@]3(CCN(C(=O)/C=N/N4CCCCC4)C3)C2)CC1	1779019900	WFVGKHXMLKNOGF-ODAUKNCYSA-N	420.558	-0.465	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CC[C@@]2(C1)CN(C(=O)[C@@H](O)N1CCOCC1)CCO2	1779139511	WEQBFLADJZZKNE-XCKVFWMBSA-N	420.466	-0.821	30	20	HBED	
N#Cc1cc(CC(=O)N2CC[C@]3(CN(C(=O)CNC(N)=O)CCO3)C2)ccc1F	1781301782	DYPAUPWQYDVHCU-LJQANCHMSA-N	403.414	-0.262	30	20	HBED	
C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)Cn1cccc([N+](=O)[O-])c1=O)C2	1781695665	SHHYNSFFNZCHCI-DNVCBOLYSA-N	402.407	-0.096	30	20	HBED	
Cc1ccc(C(=O)NCC(=O)N2CC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1	1785566592	LTIZXKBUUJYGFM-OAQYLSRUSA-N	413.430	-0.357	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C3(C#N)CC3)[C@H]2C1	1786694898	CLZSIWHLWKWRKG-AJNGGQMLSA-N	412.512	-0.402	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21	1790866771	NLNTXNBKLQVOQU-UFIJINPBSA-N	407.515	-0.038	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1CCOC1=O)C2	1797713626	VJDRRPIILCAQIZ-JYYAWHABSA-N	409.483	-0.009	30	20	HBED	
Cn1nncc1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@@H]1CCCCO1	1797808412	DOEHXWOVZICKPY-XXRLKRQCSA-N	406.443	-0.453	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2)N1CSCSC1	1797845915	DZXZVEWDFNZFMA-JFILPPLUSA-N	413.521	-0.293	30	20	HBED	
CN1N=C(C(=O)N[C@H]2CCc3nc(NC(=O)C#CC(=O)O)sc3C2)CCC1=O	1825661213	KVNDPAQIYPUQQP-VIFPVBQESA-N	403.420	-0.249	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)n3ccnn3)C2)C1	1831433471	ITXPDRPPCWQUJY-FCEWJHQRSA-N	407.471	-0.113	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3[nH]nnc3C)CCO2)C1	1836301909	RTZJRYGXOIRLSX-IFXJQAMLSA-N	407.471	-0.244	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1c[nH]c3cnccc13)CCO2	1837180510	XACQFKVKWMAAJX-HXUWFJFHSA-N	412.402	-0.279	30	20	HBED	
CN[C@H](CC(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1)C(=O)O	1837886493	HDLAIEMJPLZCQM-OAHLLOKOSA-N	409.439	-0.864	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)CC(=O)NC)C2)C1	1839173218	FLEFLEXRCJITCA-IBGZPJMESA-N	411.455	-0.912	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCc3nc[nH]c3C1)CCO2	1840364448	IDPWQVZZWPPBQX-JLTOFOAXSA-N	416.434	-0.941	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)/C=C/c3cnccn3)CCO2)C1	1840484248	IAUJPDCJFWJRLD-HCIHWQEHSA-N	414.462	-0.016	30	20	HBED	
C#CC(=O)N1CCCC12CN(C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1=O)C2	1845961078	SXQVBCIZNHTQIR-UHFFFAOYSA-N	404.467	-0.098	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1=O	489207789	REZGNPIMSDQWFB-HNNXBMFYSA-N	409.402	-0.248	30	20	HBED	
N#CC1CCN(C(=O)C(=O)Nc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)CC1	490463826	HGAPYRNUWIQBTC-UHFFFAOYSA-N	419.463	-0.492	30	20	HBED	
C[C@H](O)[C@@H](NC(=O)C1CC1)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	499596812	LCTFEPRATVQUNW-SUMWQHHRSA-N	420.491	-0.333	30	20	HBED	
C[C@@H]1CN(C(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)C[C@@H](C)S1(=O)=O	558543031	CZGOUAKGTZMIMV-CHWSQXEVSA-N	416.463	0.171	30	20	HBED	
N#Cc1cc(F)ccc1CS(=O)(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	583941004	FZDLXMULONAATM-UHFFFAOYSA-N	424.454	-0.470	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccccc2S(=O)(=O)N(C)C)C1=O	661080350	PBFSBXGDOMBNSW-UHFFFAOYSA-N	408.436	-0.470	30	20	HBED	
Cc1ccc(C#N)cc1S(=O)(=O)NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	734293700	IFFGEROLUPJOIL-UHFFFAOYSA-N	416.419	-0.881	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCNC(=O)[C@H]2c2ccccc2C)c1=O	758996068	VCFXKTSOEGNCQL-QGZVFWFLSA-N	411.462	-0.017	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)[C@@H](C)NC(=O)OC(C)(C)C	811645368	JQLWZJYRNUISRZ-SECBINFHSA-N	403.461	-0.349	30	20	HBED	
N#C[C@]1(F)CCN(c2nnc([C@H]3CCC(=O)N3)n2CCCn2cc(CO)nn2)C1	1505316790	YBTFRDWYIWNBPP-CXAGYDPISA-N	403.422	-0.155	30	20	HBED	
N#C[C@@H]1CN(c2nnc(CN3CCCC3=O)n2CCCN2CCOC2=O)CCO1	1750388470	PDOVWEKQRGFDJD-CQSZACIVSA-N	403.443	-0.028	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@]3(CN(C(=O)CNCP(=O)(O)O)CCO3)C2)c1	1780332704	AWLAHDJOJMKGNT-INIZCTEOSA-N	411.355	-0.945	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)[C@@H]3C[C@@]34C(=O)Nc3ccccc34)C2)C1	1783545376	IWBSJHGJJVEJLA-ARBPTSGCSA-N	423.425	-0.186	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cn3ccnc3)[C@H]2C1	1786157973	ZOTUCLVKAACAIZ-SRMUPAJBSA-N	401.467	-0.279	30	20	HBED	
CC(=O)N1CCN(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CCC#N)[C@H]3C2)CC1	1786702725	JWGRSNFZUAHBLH-BZSNNMDCSA-N	405.499	-0.566	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3nc4ncccn4n3)[C@H]2C1	1787937476	AKXQPPWNCFSQNG-UGUYLWEFSA-N	412.450	-0.244	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3CCNC(=O)C3)[C@H]2C1	1791345943	JHDUPRMYNYCTMG-QZWWFDLISA-N	419.526	-0.226	30	20	HBED	
CS(=O)(=O)c1cccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)c1	1792697656	VTVCZXFUEWOOJE-ZSBFGKGUSA-N	420.443	-0.619	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)NS(=O)(=O)CC	1793309828	KVGZBHIKZOGCCC-NPJQDHAYSA-N	417.528	-0.505	30	20	HBED	
CS(=O)(=O)CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C#N)ccc1F)C2	1795361981	CXYQAOAJUGMGCC-FVCICTRLSA-N	409.439	-0.055	30	20	HBED	
C[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](CO)NC(=O)OC(C)(C)C	1796299622	GEMMVUQYXRJMIT-HPCHECBXSA-N	417.528	-0.220	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCC(=O)N1)C2	1797811319	KSVYLWZVCNCTPQ-CYFVPTSQSA-N	408.455	-0.616	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccc3c1NC(=O)C3=O)C2	1800777318	PUTOLTODLLTKPW-CULMDFNYSA-N	411.370	-0.887	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N[C@@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825667257	PHNMBMZPKKLCRP-ZYHUDNBSSA-N	408.436	-0.706	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3noc(C)n3)C2)C1	1831419810	RBMZZKHDRJFITI-AUUYWEPGSA-N	408.455	-0.032	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCNC3=N)C2)C1	1831486721	FONBRQXUCHCTBU-YJBOKZPZSA-N	413.544	-0.763	30	20	HBED	
COCCOCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)ON=C(C)C)C2)C1	1835245319	NGKBYEPLJMKDNW-VQIMIIECSA-N	415.487	-0.093	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccnnc3)C2)C1	1835673136	XKCZEEXWTRCHLK-HXUWFJFHSA-N	416.482	-0.172	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1837375928	URFLQTVVPASEEU-AUUYWEPGSA-N	409.487	-0.300	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1	1837402955	MLWFZDWIPYTVHW-HYZGJNHZSA-N	408.495	-0.092	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CNC(=O)C3)C2)C1	1839228029	QNMHGIGPUYPDJP-VCBZYWHSSA-N	410.471	-0.620	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCCS1(=O)=O)CCO2	1839785268	MADYJYCBICHQIZ-QFBILLFUSA-N	412.508	-0.177	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@@H]2CNC(=O)C2)CCO3)cc1	1839872393	KXWIOYSEDAJNCP-LAUBAEHRSA-N	412.446	-0.236	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@@]2(COCCN(C(=O)CS(C)(=O)=O)C2)C1	1839887737	HCNLVSNXBUHCAS-OAHLLOKOSA-N	410.439	-0.301	30	20	HBED	
N#CCCn1ccc(NC(=O)C(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)n1	444500705	CFUZBXAKNZXUSE-UHFFFAOYSA-N	423.477	0.196	30	20	HBED	
CS(=O)(=O)c1ccccc1-n1cc(NC(=O)C(=O)N2CCO[C@@H](C#N)C2)cn1	490472576	WNPPZCHKTNZQFQ-ZDUSSCGKSA-N	403.420	-0.035	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@@H]1CS(=O)(=O)CCO1	509599664	BPSYUIZXPNNUAD-WCQYABFASA-N	401.466	-0.845	30	20	HBED	
CC(C)n1cc(C#N)c(NC(=O)C(=O)NCC(=O)NCCN2CCCCCC2)n1	567414900	VVHKBUFBUBUZCL-UHFFFAOYSA-N	403.487	0.383	30	20	HBED	
CN(Cc1ccc(C#N)cc1)C(=O)C(=O)NCCN1CCN(S(C)(=O)=O)CC1	585774223	SRHDCDJTOQLYHF-UHFFFAOYSA-N	407.496	-0.790	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CC1	735922804	JGQSPNQLMPYCDX-UHFFFAOYSA-N	406.464	-0.423	30	20	HBED	
C#CCN1CCN(C(=O)CNc2cccc(S(=O)(=O)N3CCOCC3)c2)CC1	749988997	BPJJVMVLVGVIFE-UHFFFAOYSA-N	406.508	-0.103	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@H](C)C(=O)NCc2ccc(C(=O)OC)cc2)CC1	761031109	NRTQONZYDVJHNU-OAHLLOKOSA-N	422.507	-0.437	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)N1CCO[C@H](c3cccc(C#N)c3)C1)c(=O)n2C	762298505	MXTZOOASIIUROU-HNNXBMFYSA-N	408.418	-0.095	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCNC(=O)CC2)cc1	784462153	QTUKPSAMLROEFN-QNGOZBTKSA-N	421.479	-0.214	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@](C)(O)CO)cc1	797377426	FRFOQDRXKNDSBC-TYSUYXETSA-N	412.468	-0.703	30	20	HBED	
CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)NCCN/C(O)=C1\N=CC=CC1=O	1338910049	OHSSKTTXUCIZCB-VUAZUDAXSA-N	406.487	-0.245	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)[C@H]3CCCS3(=O)=O)C2)C1	1782959396	OBWSNIOIKINFNQ-VCBZYWHSSA-N	414.524	-0.033	30	20	HBED	
C=CCSCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)C[C@@H]21	1785015624	LEUGSTJYGFPHTR-XUXIUFHCSA-N	410.496	-0.517	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN(C)C(=O)C(=O)O)[C@H]2C1	1790633378	PEFKEVJBUKBINT-PWNZVWSESA-N	415.512	-0.537	30	20	HBED	
C=CCOCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@@H]1NC(=O)NC1=O)C2	1793349000	XJAUPBPYJJMJLI-LOUJCGABSA-N	408.455	-0.843	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@H]1NC(=O)NC1=O	1793943652	XECDWFSLEATCTM-SVZOTFJBSA-N	404.467	-0.058	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnc(O)[nH]1)C2	1797815735	UXAFTGWFYFHJRN-PBDHTZRUSA-N	407.427	-0.153	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@@H](CNC(=O)CNC(=N)N)[C@@H]1c1cccnc1	1807052309	ORGQJNKUOLBXOU-RDJZCZTQSA-N	414.514	-0.148	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](O)C(C)C)CCO2	1830871897	OHSZPUJFUMXNFX-FXAWDEMLSA-N	412.483	-0.031	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)C3=NNC(=O)C3)CC2)CC1	1833468549	UNKJPEAYRPUWTJ-AWEZNQCLSA-N	403.483	-0.528	30	20	HBED	
Cc1cc(C(=O)NCC(=O)N2CCOC[C@]3(CN(C(=O)CC#N)CCO3)C2)no1	1834760408	BTVLFFFLXWBDNV-SFHVURJKSA-N	405.411	-0.917	30	20	HBED	
N#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cccn4c(O)nnc34)C2)C1	1835356973	DPHKDWCJMFJUHH-LJQANCHMSA-N	414.422	-0.191	30	20	HBED	
N#CC1(C(=O)N2CCC(N3CCC(NC(=O)[C@H](O)N4CCOCC4)CC3)CC2)CC1	1835762469	QYYIVJUHXRHLSX-IBGZPJMESA-N	419.526	-0.488	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cccc(C#N)c3)CCO2)C1	1838907572	ABMONBPTSITJEC-YWZLYKJASA-N	400.435	-0.237	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3C[C@H](O)CN3)CCO2)C1	1839076939	XBAFFXOXRVWTIC-AFIMGQEJSA-N	401.529	-0.880	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC(=O)NC3)C2)C1	1839222067	AUSXFPSBGAEYCF-QINHECLXSA-N	424.498	-0.230	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)n(C)n3)C2)C1	1839223135	NLRRRVUBOVEXLR-IFXJQAMLSA-N	423.470	-0.003	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1840042469	WXKGPMXHFLUQNT-DKLCPLSMSA-N	403.391	-0.757	30	20	HBED	
Cc1ccc(C(=O)C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1	1840044164	OFKMEOLUAAGBAD-NRFANRHFSA-N	414.414	-0.278	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)N3CCN(C)CC3)C2)C1	1840162810	INWJNNIHEPIDOQ-BXWFABGCSA-N	414.572	-0.603	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC12CN(C(=O)CNC(N)=O)C2	1847073949	OTBSIKYQUKGKGA-CYBMUJFWSA-N	407.471	-0.225	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCO[C@H](C(N)=O)C2)cc1	51894203	RDWGSOZWPUHYCL-AWEZNQCLSA-N	410.452	-0.856	30	20	HBED	
C[C@H](O)CN1CCN(C(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)CC1	427027768	PBAOLICSXOFGQJ-ZDUSSCGKSA-N	400.414	0.347	30	20	HBED	
C=CCNC(=O)c1cccc(S(=O)(=O)NCCNS(=O)(=O)NC(C)C)c1	428408285	YWGCSJMAOOWHCL-UHFFFAOYSA-N	404.514	-0.287	30	20	HBED	
C[C@@H](C#N)CN(C)C(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	437389332	LCGTZPOADDYNEX-LBPRGKRZSA-N	407.452	-0.636	30	20	HBED	
CC[C@H](NC(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCOCC1	482831691	YJVGLICFFGYNHI-BBRMVZONSA-N	408.480	-0.021	30	20	HBED	
C[C@@]1(C[C@H]2CCCN2C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)NC(=O)NC1=O	515530043	CNNLHALQGBETAZ-ACJLOTCBSA-N	419.463	-0.184	30	20	HBED	
N#Cc1ncn(CCN=c2[nH]c(=NCCn3cnc(C#N)n3)c3ccccc3[nH]2)n1	557722399	JXEHZTMXWIGXIL-UHFFFAOYSA-N	400.410	-0.376	30	20	HBED	
Cn1cnn(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1=O	578527216	RVOZYLVWQXTQSS-UHFFFAOYSA-N	404.452	-0.623	30	20	HBED	
COC[C@@H]1CN(C(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CCO1	588870386	IQDLIMORZQRFDF-DLBZAZTESA-N	400.435	-0.351	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NCC[S@@](C)=O)c1	737295751	AEKQDSADQZUXFP-YASZXKAXSA-N	414.509	-0.067	30	20	HBED	
CCOC(=O)Nc1ccc(NC(=O)C(=O)NCCN2C(=O)CNC2=O)cc1C#N	752394116	LPICSGYUHUXMOP-UHFFFAOYSA-N	402.367	-0.267	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(F)cc2)c(=O)n(C)c1=O	771898114	UKGRBHIFKHYFGW-UHFFFAOYSA-N	406.399	-0.074	30	20	HBED	
CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NC[C@@H](C)S(N)(=O)=O	782037257	JABWYSKPELSJHM-YPMHNXCESA-N	416.525	-0.067	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN3C(=O)N(CC(C)C)C[C@@H]3C2)c1=O	782881469	ACRGOCSNTRDJHU-INIZCTEOSA-N	418.498	-0.421	30	20	HBED	
Cc1cc(NC(=O)CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)no1	1791075609	DDQUTLLORRPWCA-IHRRRGAJSA-N	418.406	-0.621	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1cnc(O)nc1O)C2	1792563951	GCGMIPNXWOICGH-OCTHFLHNSA-N	401.423	-0.002	30	20	HBED	
CN1CCN(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C/N=C/c2ccco2)C3)CC1	1797236775	TXDAEOBBUZJBOS-FPOVZSSWSA-N	417.510	-0.465	30	20	HBED	
CN(CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc(C#N)cc1)C(=O)C(=O)O	1798925735	HZMJPVQGORBBGW-SCAQPMJSSA-N	414.418	-0.696	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1nccnc1C(N)=O	1799038593	RNXNQZRPVSKTJA-GJLBMKCESA-N	412.450	-0.314	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)CSCC(=O)O)[C@@H]1c1cccnc1	1813088648	JUUNJDANCWIMNZ-ACJLOTCBSA-N	405.432	-0.007	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](CC)NC(C)=O)C2)C1	1831387816	LFSUBNXLVSLCRE-SYNHAJSKSA-N	409.483	-0.604	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1831396745	ILNYCSKBKBPZMD-MGPUTAFESA-N	400.435	-0.005	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cn1ccnc1)CCO2	1834382154	XNLXAUYHUZMGBJ-HZQHCPKGSA-N	417.466	-0.802	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)COCCOC)CCO2)C1	1835242379	XSFLJJZUUYWVMI-JXFKEZNVSA-N	414.499	-0.321	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnnn3C)C2)C1	1837394440	ALDKEFMZUCSDGU-DNVCBOLYSA-N	407.471	-0.542	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)COCCO)C3)C2)cc1	1838952866	KRVQKTLMMGGECK-FQEVSTJZSA-N	403.435	-0.363	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cncn3)C2)C1	1839174524	HOLGIGHOQRIJQD-IBGZPJMESA-N	421.454	-0.756	30	20	HBED	
NC(=O)CCC(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1839863904	NVJMYVYRGCYYOX-CIPMJJFUSA-N	409.487	-0.820	30	20	HBED	
CCN(CCS(=O)(=O)c1ccc(C#N)cc1)CC(=O)N[C@H]1CCS(=O)(=O)C1	478415063	ISDOYCZNXBBQSH-HNNXBMFYSA-N	413.521	-0.043	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@@H]1CCC[C@@]12NC(=O)NC2=O	482502434	KZVRSZNSMSJTJB-RRUGBERISA-N	419.463	-0.280	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@@H]3CC(=O)N4CCCC[C@H]34)CC2)c1C#N	502252815	IRCCWEOAMFFKDI-HZPDHXFCSA-N	413.482	-0.482	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1	531795111	IZMPYGGZXDFXSM-TXNBRISYSA-N	410.434	-0.452	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@H]2CN(Cc3ccccc3)CC[C@@H]2CO)C1=O	534918776	KQXHYPZOOFWNCJ-SJORKVTESA-N	414.462	-0.038	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3coc(S(N)(=O)=O)c3)CC2)cc1	572980225	LSBWMTUFWDQTAZ-UHFFFAOYSA-N	424.460	-0.055	30	20	HBED	
COC1(CO)CCN(C(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1	588868391	KRFYLYREHFMIFX-QGZVFWFLSA-N	414.462	-0.225	30	20	HBED	
Cc1ccc(C(=O)NCCCN2CCC[C@H]2C(N)=O)cc1S(=O)(=O)NCC#N	609414529	WTMFOEKBXPSZEU-HNNXBMFYSA-N	407.496	-0.134	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC1CC(NS(C)(=O)=O)C1	619777637	QOCJXTODEGKWLI-PKSQDBQZSA-N	400.482	-0.579	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCCC[C@@H]1CS(N)(=O)=O)c1cc[nH]n1	772409625	VLHXSEPMDIZJMV-LLVKDONJSA-N	401.445	-0.637	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCO[C@H](CNC(=O)OC(C)(C)C)C2)C1=O	773038348	CDLYAWFSGDPOAH-GFCCVEGCSA-N	410.427	-0.285	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)N[C@H](CS(=O)(=O)N(C)C)C(F)(F)F)CC1	805766633	ASYJKHBEOZAUFO-GFCCVEGCSA-N	412.434	-0.020	30	20	HBED	
C[C@@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)OCC(=O)NCCC#N	811680437	SHLKORSRKPCASK-GFCCVEGCSA-N	410.452	-0.372	30	20	HBED	
CN1CC[C@@H](N2CCC(NC(=O)C/N=C3/NS(=O)(=O)c4ccccc43)CC2)C1=O	819803535	QEZRRNMCBPOLSZ-OAHLLOKOSA-N	419.507	-0.464	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(c3nccnc3C#N)C[C@H]2C)n1C	1117658987	YCNVTCLWZXBKCV-VXGBXAGGSA-N	405.488	-0.198	30	20	HBED	
CCS(=O)(=O)N1CCC[C@@H](C(=O)[C@@H](C#N)C(=O)N2CCS(=O)(=O)CC2)C1	1343443177	PDYCELIEMSTPGI-CHWSQXEVSA-N	405.498	-0.986	30	20	HBED	
C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)CCOCCOCCOCCOC)CCO2	1783053023	SMDSSTUWHNGFOK-HXUWFJFHSA-N	412.483	-0.464	30	20	HBED	
CN1CCN(C2(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)C#CC3CC3)CC2)CC1	1793261336	FOOPICSKSQRUDV-OPVJXMOQSA-N	400.523	-0.231	30	20	HBED	
C=CCSCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1cc(C)c(O)nc1=O)C2	1793824081	ZCQNAMXVKICVCQ-XOIINTDNSA-N	422.507	-0.234	30	20	HBED	
COc1cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C(C)(C)NCCC#N)nn1C	1795599496	MWKNFXSLFORDFP-XOIINTDNSA-N	418.498	-0.086	30	20	HBED	
CC(C)(C)OC(=O)NC[C@H](O)CC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)C#CC(=O)O)C2	1800182062	GPHPNWVPNZCGAE-LXTVHRRPSA-N	423.466	-0.012	30	20	HBED	
CN(C)C(=O)NCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1830046819	MECKARBYVXOYSF-LJQANCHMSA-N	418.454	-0.772	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCSC(=N)N)C2)C1	1831392521	FFGMHBWQEWEBTN-KDOFPFPSSA-N	412.512	-0.502	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@]3(CN(C(=O)CCc4nc(N)n[nH]4)CCO3)C2)C1	1837268047	BFZWIKXMUJJZJC-IBGZPJMESA-N	404.471	-0.258	30	20	HBED	
CNC(=S)NCCC(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1	1838395968	XESSCIIOQYIXPC-UHFFFAOYSA-N	424.523	-0.443	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)no3)C2)C1	1839174965	GLMHVTPTVMVJLG-LJQANCHMSA-N	423.422	-0.040	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc(O)c(F)c1)CCO2	1839306325	ZEYGPWQAHYJOHU-IBGZPJMESA-N	406.366	-0.311	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc4nccnc4c3)C2)C1	1840042628	FTODWHQRYXZDRI-OAQYLSRUSA-N	424.413	-0.212	30	20	HBED	
COCCN(CCOC)S(=O)(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1	472190538	LESYAIRNJSHXIF-UHFFFAOYSA-N	400.505	-0.438	30	20	HBED	
CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)N(CC#N)CC(=O)OC)c1	472255650	FMCYAALVRADXJE-UHFFFAOYSA-N	424.479	-0.028	30	20	HBED	
N#CCN1CCN(C(=O)CN(CC(=O)N2CCN(CC#N)CC2)c2ccccc2)CC1	486379448	NSVGJUUVIGCSHY-UHFFFAOYSA-N	423.521	-0.171	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC2(CC1)NC(=O)N(C)C2=O	487386429	NKBUNQXVIMULGM-LBPRGKRZSA-N	419.463	-0.232	30	20	HBED	
COC(=O)CCN1CC[C@H](NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)C1=O	500493530	MAWUJRYTLKJYLJ-HNNXBMFYSA-N	422.463	-0.541	30	20	HBED	
COc1ccc(S(=O)(=O)NCCn2cnc(C#N)n2)cc1[C@@]1(C)NC(=O)NC1=O	511397409	WMKRGBGHHHDDLM-MRXNPFEDSA-N	419.423	-0.809	30	20	HBED	
COCCN1CC[C@H](NC(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	553396148	WPDYSSXXRGKUHH-ROUUACIJSA-N	413.478	-0.388	30	20	HBED	
C[C@@H]1CN(C(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C[C@H](CO)O1	558055115	BPRRJPSBCJNTCX-KBRIMQKVSA-N	400.435	-0.616	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cn2cncc(C#N)c2=O)CC1	558462276	NFUDLKLAKBDSSO-UHFFFAOYSA-N	412.431	-0.480	30	20	HBED	
CCN(Cc1cn(C)nn1)C(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	577773695	AYJCWAOJXKYSDI-QGZVFWFLSA-N	409.450	-0.047	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1	609881488	SOXMPTTZNFBONT-QGZVFWFLSA-N	404.492	-0.452	30	20	HBED	
CCN(CC)C(=O)CN1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	612011929	RWNFMRLYVMXDGY-UHFFFAOYSA-N	421.523	-0.151	30	20	HBED	
C[C@@H](CC(=O)Nc1nc(S(C)(=O)=O)n[nH]1)/N=C1/NS(=O)(=O)c2ccccc21	743325714	RPKFXMABSKFSOY-QMMMGPOBSA-N	412.453	-0.336	30	20	HBED	
N#Cc1ccc(OCC(=O)OCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1	791227377	SMIBKTNWGPXHJT-INIZCTEOSA-N	421.475	-0.188	30	20	HBED	
C/N=C(/NCCC(=O)N1CCN(c2ccccn2)CC1)NCCN1CCOCC1	849073337	KUNDORCBGKPLOD-UHFFFAOYSA-N	403.531	-0.383	30	20	HBED	
N#C[C@@]1(F)CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCCn2cc(CO)nn2)C1	1505316795	YBTFRDWYIWNBPP-GUYCJALGSA-N	403.422	-0.155	30	20	HBED	
C[C@H](C(=O)N1CCO[C@]2(CCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1)n1cnnn1	1779104933	HHLGUPBZADPJBZ-FEQJPLNASA-N	421.458	-0.407	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1779316506	USTHIZQXKOKJMQ-VQIMIIECSA-N	403.439	-0.519	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](C)S)C2)C1	1783896838	DDMATDQYHTZFFK-DWQUBVKVSA-N	409.512	-0.395	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCn3ccnn3)[C@H]2C1	1791645550	YFJKDEOUZGNNQG-SRMUPAJBSA-N	416.482	-0.494	30	20	HBED	
C=CCSCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](O)NC(=O)OCC	1797584669	UKGHLCYYWNAQKN-FAXLKDOZSA-N	401.485	-0.440	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)NC(=O)NCC	1797691170	RMEZUJPRBLJEGF-YSLAZENTSA-N	421.498	-0.858	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1CCN(C(C)=O)CC1	1797930160	SELIUSADAOADAF-OQIJWPOYSA-N	404.511	-0.173	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COc1ccc(O)nn1	1800207304	ILZVJPYWNMXOND-AHXJXLJNSA-N	420.466	-0.276	30	20	HBED	
COc1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CCC(N)=O)c(C#N)c1	1800517248	KMIUCIKDEKMCPJ-VPTLXERWSA-N	414.462	-0.036	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](N)c3ccccn3)C2)C1	1831393794	QBOPESVRXOLNRN-PLMTUMEDSA-N	416.478	-0.424	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCC(=O)N3)C2)C1	1831406462	QLWMRVDVMYVOCB-OXQOHEQNSA-N	409.483	-0.296	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)CNC(C)=O)CCO2	1831686519	AWMNNVNPPIUJKM-IIBYNOLFSA-N	423.510	-0.357	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)CCS(C)(=O)=O)C2)C1	1832462839	XFZGJTBTTHIDQY-QGZVFWFLSA-N	420.553	-0.203	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4n[nH]cc4[N+](=O)[O-])C3)C2)CC1	1835344440	DSSTWQTZXIFRSU-QGZVFWFLSA-N	404.383	-0.308	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835347641	ASSPXGQNMZUJQX-HKUYNNGSSA-N	409.439	-0.638	30	20	HBED	
O=C1CC[C@H](C(=O)N2CCOC[C@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)N1	1837441975	KBJBBFWLWRBTRE-WXGGMYKSSA-N	421.498	-0.807	30	20	HBED	
Cc1c(C(=O)N2CCO[C@@]3(COCCN(C(=O)CC#N)C3)C2)cn2[nH]cnc(=O)c12	1838469602	PISCBVFGHTZFJO-LJQANCHMSA-N	414.422	-0.685	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc3nn[nH]c3c1)CCO2	1839630543	DYDNDMUZELDUFM-IBGZPJMESA-N	413.390	-0.884	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(F)cc1C#N)C(=O)NC[C@@H]1CCS(=O)(=O)C1	443069352	IZXNNCZRSVOTPG-QWRGUYRKSA-N	403.457	-0.085	30	20	HBED	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N[C@@H](CO)C(=O)OC)nnc12	507553944	QUGBJVXVTLTPEB-LBPRGKRZSA-N	417.447	-0.028	30	20	HBED	
Cn1nccc1C=c1sc(=C(C#N)C(=O)c2cccc(F)c2)n(CC(N)=O)c1=O	516535632	BCDVHZHMXDSCJV-UHFFFAOYSA-N	411.418	-0.346	30	20	HBED	
N#Cc1cccnc1N1CCN(C(=O)C(=O)Nc2cccc(S(N)(=O)=O)c2)CC1	523057476	KUBRZVGQTWHXSS-UHFFFAOYSA-N	414.447	-0.112	30	20	HBED	
CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)C1	538913466	ZUKWIQHSQBVGBE-SWLSCSKDSA-N	414.509	-0.235	30	20	HBED	
N#Cc1cc(N2CC[C@H](CO)[C@H](O)C2)cc(N2CC[C@@H](CO)[C@H](O)C2)c1[N+](=O)[O-]	577314079	LNPXLKHSPRJSJL-JGTCGTHISA-N	406.439	-0.175	30	20	HBED	
C[C@H](NC(=O)C(=O)NCCNS(=O)(=O)Cc1ccon1)c1cccc(C#N)c1	587707155	YVJQYQYGRNYNCC-LBPRGKRZSA-N	405.436	-0.041	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCCS2(=O)=O)CC1	603751244	LANWCHLEQMAODL-UHFFFAOYSA-N	412.493	-0.573	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)NC1CC(NS(C)(=O)=O)C1	619835250	JPUBZKCPABGKQK-UHFFFAOYSA-N	410.452	-0.282	30	20	HBED	
CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCCC(=O)NC(N)=O	754239635	BEKKEQRUMKSSKX-LBPRGKRZSA-N	409.468	-0.015	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2ccc(OC)s2)c1=O	758051876	OMSXLLMVCPAUIW-UHFFFAOYSA-N	403.485	-0.121	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)NCCNc1ncccc1C#N	763030435	RBJBYMBVBUFYJN-LBPRGKRZSA-N	416.463	-0.053	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCOC[C@H]1c1noc(-c2cnn(C)c2)n1)[C@@H]1CCCO1	809308985	OBAPFOMLSRDQJK-KKUMJFAQSA-N	414.422	-0.333	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1CC(=O)NC1CCN(S(C)(=O)=O)CC1	1192224725	PNWQZFWSHLZEQM-AWEZNQCLSA-N	421.527	-0.601	30	20	HBED	
C[C@@H](CC#N)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N(C)C	1541803462	IMNIZBKPBLENIK-STQMWFEESA-N	413.504	-0.562	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC[C@@]4(CN(C(=O)CNC(=N)N)CCO4)C3)c2c1	1782194709	NVLPBQQTPLETIY-LJQANCHMSA-N	410.438	-0.639	30	20	HBED	
C[C@@H](S)C(=O)N1CC[C@@]2(CN(C(=O)Cn3cccc([N+](=O)[O-])c3=O)CCO2)C1	1783894957	NWISVFVLGSCGTF-SJKOYZFVSA-N	410.452	-0.095	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](S)C(C)C)C[C@@H]21	1788469520	NHEUGKLLXYJBJZ-IPVBOJNNSA-N	417.528	-0.015	30	20	HBED	
O=C(Cn1nccn1)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C[C@@H]21	1789970405	VLRQONXPNIANLM-FQHAXPTKSA-N	420.470	-0.213	30	20	HBED	
CN(C)C(=O)NCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2	1792626931	ZENGGGFTWBJPEO-HGKCTWBKSA-N	420.510	-0.454	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccc(=O)n1O	1794359523	WMJVFNNZLREODY-IARIHHJXSA-N	405.451	-0.138	30	20	HBED	
Cc1cn(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C2(C#N)CC2)c(=O)nc1O	1795413448	DWZCHLPMDXIXSF-AGGWBTHJSA-N	401.423	-0.849	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(O)nc(O)n1	1796356278	KZVBRWYNLFIEMT-WJNVRWDZSA-N	406.439	-0.336	30	20	HBED	
C=CC[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCN(C(C)=O)CC1	1797308229	TZRBVJHEFSFATA-PHXBYCTMSA-N	406.527	-0.048	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H]3CCC(=O)NC3)CCO2)C1	1829947316	YCFZIGXGQSIRQN-GQIGUUNPSA-N	407.467	-0.993	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830050743	PKCZRTFPMQWFFF-QGZVFWFLSA-N	401.485	-0.573	30	20	HBED	
O=C(/C=C/C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(O)O)CCO2)c1cccs1	1830391732	CKQOIMFWRHYSEZ-OAJJDEHYSA-N	410.448	-0.746	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CNC(=O)C3)C2)C1	1831412993	LBMDLYRAAGLQCC-UZLBHIALSA-N	409.483	-0.438	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CS(C)(=O)=O)CCO2)C1	1835250825	WRVXJNAXLMKUSW-ZBFHGGJFSA-N	408.542	-0.558	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(O)n[nH]1)CCO2	1835856958	AZGLGPPHOVDUBV-IBGZPJMESA-N	422.438	-0.305	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(O)nn3)C2)C1	1837394648	GIFXLMNAKQKARK-FOIQADDNSA-N	420.466	-0.175	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CS(C)(=O)=O)C2)C1	1837396463	DCAHQPQYLWBUGW-RDTXWAMCSA-N	418.512	-0.940	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(Cl)ncn1)CCO2	1838260839	XSBWEBMKOMYOLG-QGZVFWFLSA-N	408.798	-0.712	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cccn3nccc13)CCO2	1839540409	CRWUDCFHVPYFTM-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
CC(=O)NCC(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1839859366	GFRRGMBTLAXWFE-CIPMJJFUSA-N	409.487	-0.949	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)nc(Cl)c3)C2)C1	1840040865	BTRYWMOELPATIR-GOSISDBHSA-N	423.809	-0.401	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3[nH]nc4ncccc34)C2)C1	1840041935	QQQVKBCRFVGCGF-IBGZPJMESA-N	413.390	-0.884	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)C[C@](C)(O)CC(=O)O)C2)C1	1840164861	QXZMXKLWZGIHRZ-AFAVFJNCSA-N	404.485	-0.623	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@@H]2[C@H]4COC[C@H]42)CCO3)c1	1840608487	CQGTUSKRORIJSK-TXDAXLQXSA-N	400.435	-0.151	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCC2(N3CCOCC3)CC(OCC)C2)C1=O	470221122	WRKUGOWGNCETBN-UHFFFAOYSA-N	408.455	-0.651	30	20	HBED	
C=CCNC(=O)NC(=O)CN1CCN(C(=O)c2cccc(S(C)(=O)=O)c2)CC1	523789205	BMWAMDQMJXHPOR-UHFFFAOYSA-N	408.480	-0.140	30	20	HBED	
N#C[C@H](c1cccs1)N1CCN(C(=O)CN2CCN3C(=O)C(=O)NC[C@@H]3C2)CC1	537252889	QLFOKJHMKOKJIZ-HUUCEWRRSA-N	416.507	-0.900	30	20	HBED	
Cn1c(=O)c2cc(C(=O)N3CCN(c4cc(C#N)ccn4)CC3)cnc2n(C)c1=O	603120284	NFMSKTOIISGYAO-UHFFFAOYSA-N	405.418	-0.139	30	20	HBED	
COCC(=O)NC1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	610799028	OXORCPWZPAXNMC-CYBMUJFWSA-N	408.480	-0.021	30	20	HBED	
CS(=O)(=O)NC1CC(NC(=O)CC[C@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)C1	619778112	ARTWCKRFMKKPEC-SSDMNJCBSA-N	419.463	-0.040	30	20	HBED	
C[C@H](NS(=O)(=O)c1cnn(C)c1)C(=O)OCC(=O)NCc1cccc(C#N)c1	756752585	ZHXVFEDJBQFYQF-LBPRGKRZSA-N	405.436	-0.182	30	20	HBED	
C[C@H](O)c1cn(C2CN(C(=O)[C@@H](C)NS(=O)(=O)c3cccc(C#N)c3)C2)nn1	779558697	LKFCWDBDUOOXMY-NEPJUHHUSA-N	404.452	-0.047	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCNC(=O)[C@H]2c2ccccc2F)c1=O	784029086	AJPDRRVLKQASRR-MRXNPFEDSA-N	415.425	-0.187	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN(S(=O)(=O)CCOC(C)C)CC1)[C@H]1CCCO1	809308242	GVOZSACBBGAUHY-JKSUJKDBSA-N	415.512	-0.818	30	20	HBED	
CCN(CCC#N)S(=O)(=O)N1CCN(S(=O)(=O)N=S(C)(C)=O)CC1	1211854800	RGHHVOJVURGBOE-UHFFFAOYSA-N	401.536	-0.943	30	20	HBED	
CC(C)(C)OC(=O)NCCC(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783568156	OUWCYTOQXCGEKC-LJQANCHMSA-N	409.439	-0.181	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@@H]3NC(=O)NC3=O)[C@H]2C1	1785149566	NGZXUDOBRDIIPX-MJDBTJCESA-N	412.512	-0.481	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)Nc1cnccn1)C2	1793343938	BWMXXXWRSVSHTI-MAPUTHEBSA-N	401.467	-0.095	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1C(=O)CNC1=O	1794011651	GWIBZMXXCZKWJV-WSBHYZCFSA-N	404.471	-0.352	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(C#N)CC1)C2)[C@H]1SC(=N)NC1=O	1796427090	VRKRSUDITKSRRD-UJPOAAIJSA-N	405.480	-0.318	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)N1CCN(C)CC1	1799181291	MICPBBXNFLWZMP-FKSLSLAPSA-N	408.543	-0.197	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCCS1(=O)=O)C2	1799397428	PGUCMIKTNUDXDO-IBEHDNSVSA-N	415.512	-0.046	30	20	HBED	
C[C@@H](NC=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1n[nH]c2ccc(C#N)cc12	1799884313	CPCMFUJCYXFMLS-MBMVNNNZSA-N	410.434	-0.228	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)OC)C2)C1	1831414086	PSQSLPNIMQAHBM-LJQANCHMSA-N	413.471	-0.218	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1832456884	BTRJLYVUGSZLMJ-GOSISDBHSA-N	408.480	-0.241	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@H]4CCCS4(=O)=O)C3)C2)CC1	1835346566	HECBQMPITWGLMO-RDTXWAMCSA-N	411.480	-0.676	30	20	HBED	
Cn1cncc1C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835673152	XRCCTBGENQXTAL-HXUWFJFHSA-N	418.498	-0.228	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3cncn3)CCO2)C1	1836138057	XFTSQONHCGAFPO-QAPCUYQASA-N	408.459	-0.465	30	20	HBED	
O=C1CC[C@@H](C(=O)N2CCOC[C@@]3(CN(C(=O)C/N=C/c4ccco4)CCO3)C2)N1	1837562088	CMAJVNKOWVAZGY-RNXLQWHDSA-N	418.450	-0.567	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC2(CCCN2C(=O)CCN2C(=O)C=CC2=O)C1	1841756094	FIQPWBJTXZKBAR-UHFFFAOYSA-N	401.467	-0.213	30	20	HBED	
N#Cc1ccc(S(=O)(=O)CCN[C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)cc1	478042058	QMCHRNWBPAQTRF-IAGOWNOFSA-N	413.521	-0.581	30	20	HBED	
CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccnn3C(C)C)c(=O)n2C)CC1	478854847	OXZLJQIPBAQLSY-UHFFFAOYSA-N	414.535	-0.109	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)NC[C@@H]3CS(=O)(=O)CCO3)C2=O)cc1	486520021	SBVJUJICXXXEKC-HZPDHXFCSA-N	406.464	-0.228	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)Cc1cc(S(N)(=O)=O)cn1C	486646175	PXCSHEDKCPXZFZ-GFCCVEGCSA-N	403.468	-0.386	30	20	HBED	
CN(CC(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O)[C@H]1CCS(=O)(=O)C1	489234047	SCIIWBLUWXYTRZ-IRXDYDNUSA-N	404.492	-0.106	30	20	HBED	
CN(C(=O)CN1CCN(C(=O)C(=O)N2CCOCC2)CC1)C1(C#N)CCCCC1	514733218	KLRWXYILPHSOLP-UHFFFAOYSA-N	405.499	-0.326	30	20	HBED	
CC(C)n1cc(C#N)c(NC(=O)C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)n1	543529646	QYDSRLFDNDBKFG-UHFFFAOYSA-N	417.470	-0.723	30	20	HBED	
N#CC(C(=O)[C@@H]1CCOC1)=c1sc(=Cc2ccccc2F)c(=O)n1CC(N)=O	548618022	IXUKWPDFOJCAOI-GFCCVEGCSA-N	401.419	-0.357	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cnn(-c3ccccn3)c2C)CC1	742289813	GEFFLLJRRSNIRN-UHFFFAOYSA-N	402.480	-0.369	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)C/N=C1/NS(=O)(=O)c2ccccc21	749370675	NHBOZUQLGBHZOQ-UHFFFAOYSA-N	405.480	-0.200	30	20	HBED	
COC(=O)[C@@H](Cn1ccnc1)NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1	807282680	QDULUCWXFBDFOE-IUODEOHRSA-N	405.436	-0.220	30	20	HBED	
CCOC(=O)C(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	810416312	SRHLYZFEVVWBFP-UHFFFAOYSA-N	408.436	-0.930	30	20	HBED	
COc1cccc(NC(=O)[C@H](C#N)C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1	916894257	OLSAHBQPNDEMRJ-CYBMUJFWSA-N	410.390	-0.210	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)C(=O)c3cccn3C)C2)C1	1784606167	BTCUPVYYDMDOLX-IZRJCCQOSA-N	414.462	-0.104	30	20	HBED	
C[C@@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CS(=O)(=O)N3CCCC3)[C@H]2C1	1787507131	KBNZPZAOPLEQMT-QPSCCSFWSA-N	419.569	-0.290	30	20	HBED	
CC(C)(C)OC(=O)NC[C@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(C#N)CC1	1795409314	BEQNCSKIRXMUCZ-XGUBFFRZSA-N	422.482	-0.235	30	20	HBED	
C[C@H](Cn1cncn1)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797742340	QJIYJYIEQVLIGZ-DBWLNZOLSA-N	417.514	-0.025	30	20	HBED	
CC(C)Oc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@@H](N)CN)C3)cc1C#N	1801848571	BBSXABVIEDTMNB-ZMMAXQRCSA-N	415.494	-0.165	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)Cn1cc(C)c(O)nc1=O	1804088060	VSDJBNQFPDJUCB-LVQVYYBASA-N	402.451	-0.066	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cccc(=O)n3C)C2)C1	1831391109	HBUCPYRERDPYPH-HRAATJIYSA-N	417.462	-0.506	30	20	HBED	
Cn1cnc(C(=O)N2CCO[C@]3(COCCN(C(=O)C(C)(C)NCCC#N)C3)C2)c1	1834444761	NQHWFVZDSNQSGT-HXUWFJFHSA-N	418.498	-0.228	30	20	HBED	
N#CCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc4n(n3)CCCNC4=O)C2)C1	1834760969	NZWZOXYKZICUIV-IBGZPJMESA-N	416.438	-1.000	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CCC(=O)N1)CCO2	1835301883	HDPAWYIKOADSID-UZLBHIALSA-N	409.483	-0.296	30	20	HBED	
C[C@H](S)C(=O)N1CCC(N2CCC(NC(=O)[C@@H](O)N3CCOCC3)CC2)CC1	1835765679	YNKFRQIUKCASNF-IFXJQAMLSA-N	414.572	-0.473	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnccc3Cl)C2)C1	1840042348	OYTGPQQWFJTNEV-SFHVURJKSA-N	407.810	-0.107	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc4n(n3)CCCC4)C2)C1	1840042534	ZTQSDKORGZOXAE-HXUWFJFHSA-N	416.434	-0.623	30	20	HBED	
Cc1nn(C)c(C)c1CC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840437563	SNGUBFBXTUBUCQ-FQEVSTJZSA-N	418.450	-0.876	30	20	HBED	
COc1cccc(CC(=O)N2CCN(S(=O)(=O)N3CCO[C@@H](C#N)C3)CC2)c1	409583471	UOFWAMXKDAMFNL-KRWDZBQOSA-N	408.480	-0.149	30	20	HBED	
N#Cc1cccc(-n2ccc(C(=O)N[C@@H]3CS(=O)(=O)C[C@H]3N3CCOCC3)n2)c1	409613578	QNJDATDOUVSXCE-QZTJIDSGSA-N	415.475	-0.028	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@H]3CC[C@H](C(N)=O)O3)CC2)cc1	470186269	AGRZJRVCORIIOL-GDBMZVCRSA-N	421.479	-0.393	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)CN3C(=O)[C@H]4[C@H](C3=O)[C@H]3CC[C@H]4O3)C2=O)cc1	485997666	BKESTOYMTNEWKS-LHXSAFEUSA-N	422.441	-0.062	30	20	HBED	
C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)[C@H]2CCCO2)CC1	508896262	RMTXGCINUVSQKE-UONOGXRCSA-N	412.516	-0.098	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CCC[C@H](N2CCNC2=O)C1	577931480	SIOQASZNYSIGFG-HNNXBMFYSA-N	422.449	0.402	30	20	HBED	
N#Cc1ccc(NC(=O)C(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)cc1F	582996028	MPUDBIQOCABHMU-UHFFFAOYSA-N	401.398	-0.071	30	20	HBED	
N#CCc1cccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)c1	619477553	GKSCGVLRQGCQGC-UHFFFAOYSA-N	404.448	-0.265	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)NC(=O)N[C@H]2CCCC[C@H]2C)C1=O	726043360	VQPNJRWJWPZYTJ-NEPJUHHUSA-N	408.411	-0.089	30	20	HBED	
C#CCNC(=O)c1cccc(-c2noc(Cn3c(=O)c4c(ncn4C)n(C)c3=O)n2)c1	761797012	UZVFATNGVUXCKH-UHFFFAOYSA-N	419.401	-0.105	30	20	HBED	
Cc1ccc(Cl)c2c1NC(=O)C2=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	771897166	JYMQXRILVAZMAQ-UHFFFAOYSA-N	411.827	-0.319	30	20	HBED	
C[C@H](C#N)Oc1ccccc1NC(=O)C(=O)N1CCN(S(=O)(=O)N(C)C)CC1	780047261	KGUMTSVSYQKSSE-CYBMUJFWSA-N	409.468	-0.133	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)N(C)[C@@H]2CCNC2=O)cc1	785291383	PBCMCNUCOBSALV-YRHWPSCSSA-N	421.479	-0.215	30	20	HBED	
CC1CCC2(CC1)NC(=O)N(NC(=O)COC(=O)[C@H](C)n1cnc(C#N)n1)C2=O	798745375	RZYBGHDOQZGPSC-GCULGPDHSA-N	403.399	-0.214	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCOC[C@@H]1c1noc(-c2cnn(C)c2)n1)[C@@H]1CCCO1	809308999	OBAPFOMLSRDQJK-ZNMIVQPWSA-N	414.422	-0.333	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)NCc1ccc(C(=O)NO)cc1	816402562	MFECSJCEHSBLRF-NSHDSACASA-N	420.447	-0.112	30	20	HBED	
CC(=O)NCCNC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1	918242349	VYRPGDHSPMEXQA-QNGOZBTKSA-N	409.468	-0.310	30	20	HBED	
CC[S@](=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](C#N)C1	1729231579	KKGKITPISGZBIA-GWGNUCMJSA-N	404.518	-0.614	30	20	HBED	
CC(=O)N1CCN(CCn2c(-c3cccc(C#N)c3)nnc2N2CCNC(=O)C2)CC1	1749885191	RAYVRDHVKHWMLK-UHFFFAOYSA-N	422.493	-0.083	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)c3nccnc3C(N)=O)C2)C1	1779876573	GKQYSGOOHCMTQI-ORAYPTAESA-N	418.454	-0.180	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](C)S)C2)C1	1783896836	DDMATDQYHTZFFK-CDHAZOANSA-N	409.512	-0.395	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@H]3NC(=O)NC3=O)[C@H]2C1	1785149558	NGZXUDOBRDIIPX-AIUMHDJVSA-N	412.512	-0.481	30	20	HBED	
N#Cc1ccc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CC[C@H](N)C(N)=O)C[C@@H]32)cc1	1789570704	MGLXYTWXWRFMPC-XSLAGTTESA-N	413.478	-0.256	30	20	HBED	
Cn1nc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)c2c1CCC2	1791076573	KKBHHDYQKAZOQG-NOLJZWGESA-N	400.435	-0.410	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1O	1792451620	JVWSGCNPCKLLLF-IWSXDTNSSA-N	421.494	-0.173	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1n[nH]cc1[N+](=O)[O-])C2	1792490281	SYFXLMNQKVHAOK-OAILTHCBSA-N	418.410	-0.621	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)ON=C(C)C)C2	1797969119	YQNOYBMQERBFIA-RDDKANTKSA-N	412.487	-0.472	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2)c1ccnnc1O	1798384270	SYLVLWVYUCOIEN-PJZRKMEGSA-N	419.438	-0.086	30	20	HBED	
CN1CCN(CC(=O)Nc2cc([C@@H]3CCCCN3C(=O)C#CC(=O)O)[nH]n2)CC1	1818915074	HAMCZOAMBBKXTL-HNNXBMFYSA-N	402.455	-0.263	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)COC)CCO2	1831615137	OHYHWNSWNDPDAY-AQZVRURSSA-N	409.483	-0.416	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CC(=O)N(C3CCCC3)C1)CCO2	1832359235	ANKIAPHCUPFHPB-KKSFZXQISA-N	403.479	-0.133	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)c3c[nH]c(=O)cn3)CC2)CC1	1833467024	HNSWFPDZKMIOCL-HNNXBMFYSA-N	415.494	-0.007	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](O)C(=O)N1CCOC[C@]2(CN(C(=O)CC#N)CCO2)C1	1834765122	KCLHHEMNNIGZST-KDOFPFPSSA-N	412.443	-0.800	30	20	HBED	
CC(=O)NCC(C)(C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835338856	WEDLODDTWCBMNA-HXUWFJFHSA-N	406.483	-0.091	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@]2(CN(C(=O)CCC#N)CCO2)C1)[C@@H]1SC(=N)NC1=O	1835357409	WVXBCCFWMPGOHE-YEWDVWPNSA-N	423.495	-0.451	30	20	HBED	
C[C@@H](CC(N)=O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835675570	WMZFUQKXHCAICY-MGPUTAFESA-N	423.514	-0.764	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)ccc3F)C2)C1	1840043677	NZMAGRAHDWKDQG-LJQANCHMSA-N	406.366	-0.311	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)CCN3CCN(C)CC3)C2)C1	1840841643	MYZUSUGBQJXOIA-NRFANRHFSA-N	406.527	-0.506	30	20	HBED	
CC(C)(C)OC(=O)N1CCOC[C@@H]1C(=O)N1CCCC12CN(C(=O)C#CC(=O)O)C2	1841751786	QYZLJYALUJHTMS-CQSZACIVSA-N	421.450	-0.086	30	20	HBED	
O=C1NC(=O)[C@H](CC(=O)N2CCCC23CN(C(=O)/C=N/O[C@@H]2CCCCO2)C3)N1	1841960366	UMEGKKPRZGRFHU-UPUBPREISA-N	407.427	-0.683	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(c3nccn4cnnc34)[C@H](C)C2)C1=O	433568422	MLRRXVARSLCXPN-GFCCVEGCSA-N	412.410	-0.862	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	463623084	LWHROQSBXQVUDJ-AHCXZYCDSA-N	404.467	-0.387	30	20	HBED	
N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CCN3C(=O)NC(=O)[C@@H]3C2)CC1	492781302	BSJBQXOQAUWNBO-SJORKVTESA-N	414.441	-0.229	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(CC(=O)N3CCCC[C@H]3C)CC2)C1=O	499091804	CSPZFGGVCDHVNE-OAHLLOKOSA-N	419.482	-0.492	30	20	HBED	
CCCNC(=O)[C@@H]1CN(C(=O)C(=O)NCCn2cnc(C#N)n2)c2ccccc2O1	508321130	XFSJCGJPWBVTQG-HNNXBMFYSA-N	411.422	-0.414	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2ccc(C#N)o2)c(=O)n1-c1ccc(C(N)=O)cc1	525265722	VBTWLUCBMBRZPO-UHFFFAOYSA-N	419.422	-0.288	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)N1CCN(C(=O)[C@@H](C)O)CC1	543272845	OMEUNWGWGOOMKL-CYBMUJFWSA-N	404.423	-0.426	30	20	HBED	
C=CCN(CC(=O)N1CCN(CC(=O)NC(C)(C)C)CC1)[C@H]1CCS(=O)(=O)C1	553543550	IQRVLOMWBHMURP-INIZCTEOSA-N	414.572	-0.280	30	20	HBED	
COc1ccc(C=c2sc(=C(C#N)C#N)n(CCNS(C)(=O)=O)c2=O)cc1F	727164073	KXVYPMUTFACKFT-UHFFFAOYSA-N	422.463	-0.367	30	20	HBED	
CCOC(=O)CON=C(C(=O)N[C@@H]1CCCN(c2ccn(C)n2)C1=O)c1cc[nH]n1	772310569	ASCRPSYLXQVWPX-CYBMUJFWSA-N	417.426	-0.261	30	20	HBED	
COCCO[C@@H]1C[C@H](CO)CN(C(=O)C(=O)NCCNc2ncccc2C#N)C1	787774267	GJHYATDMRIFXHN-GOEBONIOSA-N	405.455	-0.646	30	20	HBED	
COC(=O)[C@H](C)S(=O)(=O)NC(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21	797301054	XEDLFRGVMPWCSH-UWVGGRQHSA-N	417.465	-0.489	30	20	HBED	
C[C@]1(C[C@@H]2CCCN2C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)NC(=O)NC1=O	804554887	IUAXYTBLESPACS-BBATYDOGSA-N	419.463	-0.296	30	20	HBED	
C=C(C)CN(CC)C(=O)[C@@H](C)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	920409328	ZECKLXDQJXHISA-HZPDHXFCSA-N	421.585	-0.066	30	20	HBED	
C[C@H](CC(=O)N[C@@H](CO)CN1CCOCC1)/N=C1/NS(=O)(=O)c2ccccc21	1138759493	PMQOQYZTEGGRIR-ZIAGYGMSSA-N	410.496	-0.687	30	20	HBED	
C[C@@H](ON=C(N)c1ccc(N2CCC(O)CC2)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1	1318933615	OTOOKDLDXHYZHT-UKRRQHHQSA-N	424.523	-0.024	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)NCC3(O)CCS(=O)(=O)CC3)C2=O)cc1	1326794761	YUXXOFOGGIVGST-INIZCTEOSA-N	420.491	-0.102	30	20	HBED	
CS(=O)(=O)c1cccc(S(=O)(=O)NCC(=O)N2CCN(CCC#N)CC2)c1	1454910803	UEUVMLKOPZZPHD-UHFFFAOYSA-N	414.509	-0.574	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCN(C(=O)N3CCOCC3)CC2)cc1	1540698360	LUNCOKBDQWGAOD-UHFFFAOYSA-N	421.479	-0.567	30	20	HBED	
O=C1C[C@H](C(=O)N2CCO[C@@]3(CCN(C(=O)/C=N/O[C@@H]4CCCCO4)C3)C2)CN1	1779107614	VHHXIRHZEWIMEX-KEQYBCLOSA-N	408.455	-0.519	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CC[C@]2(C1)CN(C(=O)CN1C(=O)CNC1=O)CCO2	1779134702	MDLSBUBPABNLMO-HBRDKIMXSA-N	417.422	-0.920	30	20	HBED	
COc1ccc(OCC(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)cc1	1783554607	CCVUABRZVWFXJP-FQEVSTJZSA-N	402.403	-0.008	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CCO[C@]4(CCN(C(=O)C#CC(=O)O)C4)C3)c2c1	1783563356	PFKGLNPYOORUTM-FQEVSTJZSA-N	407.386	-0.034	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H]1ON=C(c3ccccc3)O1)CCO2	1783565276	QKHMRUUWNZCQTR-PMACEKPBSA-N	413.386	-0.361	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCC(=O)NC1)CCO2	1829946874	SRWUEUBNTZOXIG-DNVCBOLYSA-N	411.524	-0.112	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3c(F)c(C)nn3C)C2)C1	1831391292	MOETYHBBOWEOMB-YWZLYKJASA-N	422.457	-0.024	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1CCOCC1)CCO2	1835184251	GHCWCZDFVSDUIR-YOXWTLATSA-N	421.494	-0.272	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@]2(CN(C(=O)/C=C\C(=O)NC3CC3)CCO2)C1	1837247048	LXEWVZRFTGYPJJ-PRPIBZDOSA-N	404.467	-0.173	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1839215397	OWVKWXACAVACOO-OXJNMPFZSA-N	415.450	-0.423	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3C[C@@]34C(=O)Nc3ccccc34)C2)C1	1839810612	IVYJDANRZBOPNP-XGRCMKMKSA-N	409.442	-0.014	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CCc3nc[nH]c3C1)CCO2	1840364453	IDPWQVZZWPPBQX-XOBRGWDASA-N	416.434	-0.941	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@H]4CCNC(=O)C4)C3)C2)CCC1	1840815683	DXPXCZXZERMXGQ-MGPUTAFESA-N	404.467	-0.337	30	20	HBED	
N#Cc1cccnc1N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1	14329422	FYCQMHBCJCPNPR-UHFFFAOYSA-N	412.431	-0.006	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CCO1	409545079	NZDYLRRYBITDTF-AWEZNQCLSA-N	400.482	-0.538	30	20	HBED	
CN(CC(=O)N[C@@H]1CCN(c2cnn(C)c2)C1=O)S(=O)(=O)c1ccc(C#N)cc1	609788873	USMQJMBNPWPRSD-MRXNPFEDSA-N	416.463	-0.166	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc(N3CCCS3(=O)=O)cc2)CC1	728535085	YCRUIRHZBSIYFY-UHFFFAOYSA-N	404.492	-0.266	30	20	HBED	
C[C@@H](C#N)Oc1ccccc1NC(=O)C(=O)N1CCN(C(=O)C(=O)NC2CC2)CC1	780042105	AYKLWJUYFDFRSV-ZDUSSCGKSA-N	413.434	-0.135	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)NCC(=O)Nc1cccc(S(=O)(=O)NC)c1	783011538	APNPEOZPDZNROQ-UHFFFAOYSA-N	418.497	-0.567	30	20	HBED	
CNS(=O)(=O)c1cccc(CNC(=O)C(=O)NCCNc2ncccc2C#N)c1	787778754	QXEBTQOQTLXESA-UHFFFAOYSA-N	416.463	-0.294	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCC(CN3CCOCC3)CC2)c1=O	917460857	KOPXZEGYSJJDFK-UHFFFAOYSA-N	405.499	-0.455	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)N2CCC[C@@H](C(N)=O)C2)c1	927569533	DRFRFDANKHEQFD-UKRRQHHQSA-N	421.475	-0.133	30	20	HBED	
CCOC(=O)[C@@H]1CN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC12COC2	1177117926	BUVPIPFMQQCGCG-ZDUSSCGKSA-N	407.448	-0.237	30	20	HBED	
C#CCCCC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C[C@@H]1NC(=O)NC1=O)C2	1782188235	PDVXAYDEVHLAFO-BXTJHSDWSA-N	404.467	-0.098	30	20	HBED	
C=CCCc1ccc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C(O)O)[C@H]3C2)c(O)n1	1783864718	DLAABSPGILJWIM-RCBQFDQVSA-N	405.451	-0.190	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1C(=O)C=CC1=O	1793611525	YECSSWDGOQVDTL-ZTENYAIWSA-N	405.451	-0.518	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C#N)c[nH]1)C2	1797584147	FROCNGOAPKQYJT-LMWOUKEDSA-N	405.411	-0.846	30	20	HBED	
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1)n1cncn1	1797742878	IKZHJNXQRIRVMF-NCVIUDFVSA-N	403.487	-0.100	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@@H]1CCCCO1)n1cncn1	1797818555	RTGVPCGHWROPNW-UJNWPNOOSA-N	420.470	-0.042	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCCS1(=O)=O)C2	1799397429	PGUCMIKTNUDXDO-QMHWVQJVSA-N	415.512	-0.046	30	20	HBED	
O=C1C[C@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/O[C@@H]2CCCCO2)C3)CCN1	1801066711	BFLFRCPTJLELAK-ZZBPSCSNSA-N	422.482	-0.369	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCC2(CCCN(C(=O)CC[C@@H](N)C(N)=O)C2)CC1	1809816801	YXISLSSRPVNVMQ-GMNBZTITSA-N	419.526	-0.331	30	20	HBED	
NC[C@H](N)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)/C=N/O[C@H]1CCCCO1)CC2	1817071508	MLEAHADBFVLYRL-LSQQGAIZSA-N	410.500	-0.130	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCN(C)C(C)=O)CCO2)C1	1832286168	RGRXSJRLKOCXMB-OXQOHEQNSA-N	411.499	-0.098	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(O)n(C)n3)CCO2)C1	1833401203	UVZHHJHQRBKPHK-KUHUBIRLSA-N	408.455	-0.213	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(O)n(C)n3)CCO2)C1	1833407012	DGEUIOOJQWSPMU-FOIQADDNSA-N	422.482	-0.231	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)c3ccc(=O)oc3)CC2)CC1	1834340779	CCWVQOVYIURBLL-UHFFFAOYSA-N	401.419	-0.087	30	20	HBED	
CC(C)N[C@H](C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)C(C)C	1840041947	RFAJATGGTQARQO-AZUAARDMSA-N	409.483	-0.447	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1840295619	YFXHFODBISIHOX-OAQYLSRUSA-N	417.462	-0.439	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](C(=O)N2CC3(CCCN3C(=O)C#CC(=O)O)C2)C1	1846196246	CBWAJSLIZFREJN-ZIAGYGMSSA-N	421.450	-0.494	30	20	HBED	
N#CCn1c(CN2CCN(C(=O)C(=O)N3CCOCC3)CC2)nc2ccccc2c1=O	14313714	JWJPUFDFJXEGHG-UHFFFAOYSA-N	424.461	-0.577	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(C3CCN(C(C)C)CC3)CC2)C1=O	433544459	OAYMLSJXHNZQFK-UHFFFAOYSA-N	405.499	-0.020	30	20	HBED	
N#Cc1ccc(Cl)c(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c1	444040502	YDYOHASEEQZWRF-KBPBESRZSA-N	419.912	-0.012	30	20	HBED	
CCNS(=O)(=O)[C@@H]1CCN(C(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)C1	460718335	YAHNQAIUQVQJGD-CQSZACIVSA-N	417.451	-0.382	30	20	HBED	
CCNS(=O)(=O)[C@@H]1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1	518953442	SMVNEHPUTNHXGY-CQSZACIVSA-N	400.482	-0.623	30	20	HBED	
CCCCNC(=O)C(C#N)=c1sc(=Cc2cccc(OC)c2)c(=O)n1CC(N)=O	550463382	QHDKXNTUZNIZIE-UHFFFAOYSA-N	414.487	-0.177	30	20	HBED	
C[C@H](NC(=O)C(=O)N1CCN(C(=O)CN2CCOCC2)CC1)c1ccc(C#N)cc1	581145654	IRMWLZXYWSLSEZ-INIZCTEOSA-N	413.478	-0.262	30	20	HBED	
COCCN1C(=O)c2ccc(C(=O)NS(=O)(=O)CCCC#N)cc2S1(=O)=O	776117735	WDSKUDKTFUJYHX-UHFFFAOYSA-N	415.449	-0.159	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NC)sc(=Cc2cc(Br)nn2C)c1=O	782792544	HZTXNJOSCKALHB-UHFFFAOYSA-N	406.265	-0.712	30	20	HBED	
CN(C)S(=O)(=O)N1CCCN(C(=O)C(=O)Nc2cccc(OCC#N)c2)CC1	810476068	VPWCXYKDBRTLOB-UHFFFAOYSA-N	409.468	-0.132	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@@H]1C[C@H](O)CN1)C2	1779338023	HZWPONSGXXAKDQ-VLJBJNFASA-N	409.527	-0.204	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@@]2(CN(C(=O)Cn3ccncc3=O)CCO2)C1	1781397931	GZBCSWPYASPQTB-DNVCBOLYSA-N	405.455	-0.126	30	20	HBED	
Cn1nc(C(F)(F)F)cc1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800778009	QUUMMUPQNDMIOW-KEODLESXSA-N	414.340	-0.270	30	20	HBED	
C=CCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COCCOCCOCCOC)C2	1801000320	FGJQCZLHIFHZNB-XEMDLRDOSA-N	414.499	-0.152	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3cc(C)[nH]n3)C2)C1	1831396530	NQELGXJTYGWETA-OXJNMPFZSA-N	404.467	-0.245	30	20	HBED	
O=C1NC[C@@H](C(=O)N2CCO[C@@]3(COCCN(C(=O)C#Cc4ccccc4)C3)C2)O1	1831568757	PFBRSQDXZQGMEB-LAUBAEHRSA-N	413.430	-0.397	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCc3cn[nH]c3)CCO2)C1	1832934361	FKQZWVRTMGALDF-UZLBHIALSA-N	404.467	-0.163	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)c3n[nH]cc3[N+](=O)[O-])CC2)CC1	1835869706	TUHFVTNTZRPRCD-UHFFFAOYSA-N	418.410	-0.409	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=C\C(=O)NC3CC3)CCO2)C1	1837247925	IDSQHIQDWXSSTE-UCMHMESESA-N	419.478	-0.684	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN(C)C(=O)C(=O)O)CCO2)C1	1839704186	CAFIZYKRQBIBFZ-AUUYWEPGSA-N	411.455	-0.802	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccnc(C(=O)OCC)c3)C2)C1	1839808787	ATOGHIHHJSVXFS-FQEVSTJZSA-N	401.419	-0.039	30	20	HBED	
C[C@H](Oc1ccccn1)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044081	KAOLAVXPOSHRSH-MGPUTAFESA-N	417.418	-0.607	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCn3cncn3)CCO2)C1	1840357106	OBBCFGCWEYXYEY-VQIMIIECSA-N	407.471	-0.284	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CC2(CCCN2C(=O)c2cc(=O)n3[nH]nnc3n2)C1	1843235013	MTKRJMNJGZZLHV-UFWORHAWSA-N	410.394	-0.658	30	20	HBED	
N#Cc1cccc(-n2ccc(C(=O)N[C@H]3CS(=O)(=O)C[C@@H]3N3CCOCC3)n2)c1	409613581	QNJDATDOUVSXCE-ROUUACIJSA-N	415.475	-0.028	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CCSC	443564409	JPYZBEGZIFNWHY-UHFFFAOYSA-N	421.548	-0.338	30	20	HBED	
Cc1cc(NC(=O)C(=O)N(CCC#N)CCN2CCOCC2)n(-c2ncccn2)n1	446526086	FYDIJNYLCYVQDK-UHFFFAOYSA-N	412.454	-0.016	30	20	HBED	
N#C[C@H]1COCCN1CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	471241683	GNMWJUFALLAYDM-HNNXBMFYSA-N	423.451	-0.348	30	20	HBED	
C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1	508938118	GWYYHSIFGXNTBB-NWDGAFQWSA-N	406.534	-0.456	30	20	HBED	
C[C@]1(C2CCN(C(=O)CNS(=O)(=O)c3cccc(C#N)c3)CC2)NC(=O)NC1=O	517207109	PMIUJDINHWZEBD-GOSISDBHSA-N	419.463	-0.327	30	20	HBED	
CN(C)CCOCCNC(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	588778956	HPOWTLGQPLZVAR-QGZVFWFLSA-N	401.467	-0.530	30	20	HBED	
C=CCn1c(S)nc2cc(C(=O)N3CCN(S(N)(=O)=O)CC3)ccc2c1=O	732066033	DUSSMDYPGNLOQU-UHFFFAOYSA-N	409.493	-0.168	30	20	HBED	
CC(=O)N[C@@H](CC(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1)C(N)=O	740741257	VSHOMUDIBCLLMF-MYVXHDQYSA-N	409.468	-0.182	30	20	HBED	
C#CCCN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)CC1	744366564	UIWKZVBYPWLFSL-UHFFFAOYSA-N	404.492	-0.412	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCC(=O)N[C@H](C)C(=O)N(C)C	767678154	VZFWBRVZOOBPQN-VXGBXAGGSA-N	410.452	-0.639	30	20	HBED	
C[C@H]1C(=O)NCCN1C(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1	784007358	CUIZEKLJSGLWLE-OBZJLHOISA-N	421.479	-0.215	30	20	HBED	
COCC(=O)NC1CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1	917184204	RGSSGFJLPDRADD-UHFFFAOYSA-N	408.480	-0.131	30	20	HBED	
C=C[C@@H]1OCC[C@H]1C(=O)N1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)c1cn(C)c(=O)n(C)c1=O	1000704093	GUIQICZDGSQTDH-WOOFSFRISA-N	402.451	-0.463	30	20	HBED	
COC(=O)[C@@H]1CC=CC[C@H]1C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783567266	LQNMUOBURHQQOA-STXHMFSFSA-N	404.419	-0.340	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)C3=NNC(=O)C3)C[C@@H]21	1788658337	JOHJNFBCECQHTA-MBXOPVHOSA-N	421.454	-0.629	30	20	HBED	
N#Cc1cc(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CNC(=N)N)C[C@@H]32)ccc1F	1789907029	LLTUZSZDKJDOKX-QRTARXTBSA-N	416.457	-0.297	30	20	HBED	
N#CCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1cn3c(nc1=O)SCC3)C2	1795085401	GVRKTLYYCBNKFK-YWVIFJGQSA-N	403.464	-0.605	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CSCC(=O)O)C2	1797709491	JUJDLDDPNSYXDY-OQMKEHIESA-N	400.497	-0.033	30	20	HBED	
C=CC[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(=O)n3[nH]nnc3n1)C2	1800490558	HDNOOCAHNNDMII-MCYUEQNJSA-N	401.427	-0.772	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)[C@@H]2CCCS2(=O)=O)[C@@H]1c1cccnc1	1812879172	CHNVITGCPBHYNB-RLFYNMQTSA-N	419.459	-0.247	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3cc(C)n(C)n3)C2)C1	1831387940	MZMFJSQFSVVJSZ-DYESRHJHSA-N	418.494	-0.234	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cn(C)nc3OC)CCO2)C1	1833860354	HRHHKKUYQACKHO-YWZLYKJASA-N	420.466	-0.463	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CS(C)(=O)=O)CCO2)C1	1835257861	VQFWAKFTQDBSIL-PBHICJAKSA-N	419.500	-0.712	30	20	HBED	
N[C@H](CC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)c1cccnc1	1835835908	KRXTZSQCLAAUOG-UZLBHIALSA-N	416.434	-0.984	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)n3cncn3)C2)C1	1837403609	WKKFHIWNTHRCGK-TWOQFEAHSA-N	421.498	-0.131	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3C[C@@H](O)C3)C2)C1	1839173639	CPHDAIKBQSCZBE-YRNRMSPPSA-N	410.467	-0.277	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cc[nH]n3)C2)C1	1839176540	UETUOMMJLVUYMI-FQEVSTJZSA-N	420.466	-0.082	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)CS(=O)(=O)c3ccc(C)cc3)C2)C1	1839806965	PEMVJSISZAWGOF-HXUWFJFHSA-N	420.487	-0.142	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc(Cl)s3)C2)C1	1840042232	HMQIAQFQBCWKRW-MRXNPFEDSA-N	413.839	-0.046	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)CN4CCCCC4=O)CCO3)C2)CC1	1840104054	DGGWDJIILDOGCV-HXUWFJFHSA-N	404.467	-0.241	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](C)S)CCO2)C1	1840157529	RXBOKZIRQWWLDS-XJKCOSOUSA-N	423.557	-0.911	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](C)n3cncn3)CCO2)C1	1840419090	UILDDUMTNRAJAV-GQIGUUNPSA-N	421.498	-0.131	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](O)[C@H](C(=O)N2CCCC23CN(C(=O)C#CC(=O)O)C3)C1	1845108925	XAGBLUMQRUZARM-KGLIPLIRSA-N	421.450	-0.494	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@@]2(C1)NC(=O)NC2=O	447748526	XZJMVJYVHINTKV-GTNSWQLSSA-N	405.436	-0.574	30	20	HBED	
N#Cc1ccc(OC2CN(C(=O)c3ccc(S(=O)(=O)NCC(N)=O)o3)C2)cc1	461742635	KZHJKZCROHOGGI-UHFFFAOYSA-N	404.404	-0.182	30	20	HBED	
COCCN1CCC(NC(=O)C(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)CC1	477655840	ZMUSFQUPXPYKSU-UHFFFAOYSA-N	417.514	-0.524	30	20	HBED	
CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)Cc1cc(C#N)ccc1F	500674225	ZQTBLWUDAZTDJA-CYBMUJFWSA-N	403.457	-0.238	30	20	HBED	
C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)[C@H]2CCCO2)CC1	508896263	RMTXGCINUVSQKE-ZIAGYGMSSA-N	412.516	-0.098	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)nn1CCC#N	544497681	IREOCNXIEKJWRF-UHFFFAOYSA-N	417.470	-0.953	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)N[C@@H]2CCCN(c3ccn(C)n3)C2=O)C1=O	554629159	XLKZSYBFATUTLC-ZIAGYGMSSA-N	402.455	-0.723	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCn2c(C)nc3ccccc32)CC1	555748809	MHCPCSMFXHPCIW-UHFFFAOYSA-N	412.494	-0.093	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)COc3ccc(S(N)(=O)=O)cc3)CC2)c1C#N	616028193	XBVNUAWGLSIDHH-UHFFFAOYSA-N	418.479	-0.025	30	20	HBED	
CS(=O)(=O)NCCn1c(=C(C#N)C#N)sc(=Cc2ccc(F)cc2F)c1=O	727164588	RKDRUPHLKGYSHV-UHFFFAOYSA-N	410.427	-0.236	30	20	HBED	
C#CCNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1	731355473	AHRSISNLMAEYNH-ZDUSSCGKSA-N	406.464	-0.538	30	20	HBED	
COC(=O)c1ccc(Cl)c(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1	794857988	OREWDZJFPBJWRX-UHFFFAOYSA-N	414.827	-0.164	30	20	HBED	
CN(CCCNC(=O)CN1CCN(C(=O)OC(C)(C)C)C[C@H]1C#N)S(C)(=O)=O	796487499	APMJLZKNXPOEHQ-CQSZACIVSA-N	417.532	-0.171	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)NC[C@]3(O)CCS(=O)(=O)C3)C2=O)cc1	1478568595	QFALLKBMPNVTRB-CRAIPNDOSA-N	406.464	-0.492	30	20	HBED	
CS(=O)(=O)NCCn1c(-c2ccc[nH]2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1620176431	DHOUEOQSGMJKDG-AWEZNQCLSA-N	404.500	-0.001	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)Cn3ccncc3=O)CCO2)C1	1778972331	BQGVGYBQYXQOAQ-QRWLVFNGSA-N	404.467	-0.354	30	20	HBED	
COc1cnc(C(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)C#CC(=O)O)C2)cn1	1782010712	JAGXMLDPWKRGDY-AUUYWEPGSA-N	402.407	-0.299	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN(CCO)CCO)C2	1797650765	SPGWJRCJOLYTHC-DMUMMCEESA-N	409.527	-0.369	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C/N=C/c1ccco1)n1cnnn1	1797839084	IIIWEKVOUAMXFI-FLONTAGKSA-N	401.427	-0.464	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)N(C)C(C)=O)C2	1799305196	UWTSZEKQVLSUKP-SCNOPHJPSA-N	409.483	-0.048	30	20	HBED	
NC[C@H](N)C(=O)N[C@@H]1CCc2nc(NC(=O)/C=N/O[C@H]3CCCCO3)sc2C1	1819898481	KVJVBGAKVCUIKP-ZRNNBIEESA-N	410.500	-0.130	30	20	HBED	
CN1N=C(C(=O)N[C@@H]2CCc3nc(NC(=O)C#CC(=O)O)sc3C2)CCC1=O	1825661212	KVNDPAQIYPUQQP-SECBINFHSA-N	403.420	-0.249	30	20	HBED	
N#Cc1ccc(CCC(=O)N2CCO[C@@]3(COCCN(C(=O)C(O)O)C3)C2)cc1	1829628931	ZNWUEJNFWIWWHB-FQEVSTJZSA-N	403.435	-0.742	30	20	HBED	
NC(=O)c1nccnc1C(=O)N1CCC([C@H]2CCCCN2C(=O)C#CC(=O)O)CC1	1831669240	NWTXATAINVKXPX-CQSZACIVSA-N	413.434	-0.103	30	20	HBED	
Cc1cc(CCC(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)ccn1	1832628126	WKQAWYCZXBITQG-OAQYLSRUSA-N	415.446	-0.133	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C(F)(F)F)CC1)CCO2	1836723546	OXTYXNBWGPUUPC-OAHLLOKOSA-N	404.341	-0.127	30	20	HBED	
N#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)COC(=O)C(F)(F)F)CCO2	1837317345	UYDQUDPRLZQEAG-OAHLLOKOSA-N	407.345	-0.148	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)Cn3cncn3)CCO2)C1	1837640006	ZKYYCOCOWAKOMN-HLIPFELVSA-N	421.498	-0.038	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccncc3O)CCO2)C1	1837814143	GIHNHYVZGHDQGD-YWZLYKJASA-N	403.435	-0.105	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCOC3)C2)C1	1839176101	WBVHFYUSLURZHE-UZLBHIALSA-N	410.467	-0.011	30	20	HBED	
COc1ncccc1C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041301	DLVAYHPEMWHRJH-IBGZPJMESA-N	403.391	-0.752	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccn4c(O)nnc34)C2)C1	1840160029	UYGCIIMCURTQME-XIKOKIGWSA-N	421.479	-0.177	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1)n1cnnn1	1840477685	CRDLKLCGPIJNPY-SCLBCKFNSA-N	414.426	-0.796	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)[C@H](C)[C@@H]1SC(=N)NC1=O	1847261513	RYHABKVZOPXVMJ-JHJOOLLGSA-N	419.507	-0.151	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)OCC(=O)N(CC#N)c2ccccc2)n(C)c1=O	16162696	MPBILGSKWSEEQU-UHFFFAOYSA-N	424.417	-0.076	30	20	HBED	
CCN(CCC#N)S(=O)(=O)NCCCN(C)S(=O)(=O)N(CC)CCC#N	409501579	PPURHNBIEXNYOI-UHFFFAOYSA-N	408.550	-0.141	30	20	HBED	
C[C@@H]1CC(C)(C)[C@@H](CNC(=O)Cn2cnc(C#N)n2)[C@H]1NC(=O)Cn1cnc(C#N)n1	426726525	KHFPHTJRWLYBGH-VBHSOAQHSA-N	424.469	-0.404	30	20	HBED	
N#Cc1ncn(CC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)c1C#N	463785163	YVPXMVNPYXPUOZ-UHFFFAOYSA-N	414.447	-0.036	30	20	HBED	
C[C@@H](O)[C@H](NC(=O)C1CC1)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	499596810	LCTFEPRATVQUNW-DYVFJYSZSA-N	420.491	-0.333	30	20	HBED	
C=CCn1c(C(=O)Nc2ccccn2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1	509001787	XHKKHJAVMXVWHV-UHFFFAOYSA-N	423.441	-0.553	30	20	HBED	
N#Cc1ccsc1NC(=O)C(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1	511923138	IRFOOZXHJHKQNF-UHFFFAOYSA-N	413.481	-0.721	30	20	HBED	
CN(CC(=O)NC[C@@H](CO)Cc1cnn(C)c1)S(=O)(=O)c1ccc(C#N)cc1	579268009	RWWSPLUAXBEQMB-INIZCTEOSA-N	405.480	-0.120	30	20	HBED	
CN(C)S(=O)(=O)c1cccc(NC(=O)CN(CC#N)S(=O)(=O)N(C)C)c1	585707996	CTNFISFLKSJIJO-UHFFFAOYSA-N	403.486	-0.493	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(F)cc2C)c(=O)n1CC(N)=O	608911142	MOPYDQRDUWSHPJ-UHFFFAOYSA-N	400.435	-0.352	30	20	HBED	
COCCNC(=O)Cn1cc(NC(=O)N(C)CCCc2[nH]nc(N)c2C#N)cn1	611557450	FZVREDSLQDZFTI-UHFFFAOYSA-N	403.447	-0.081	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCCN1CCCS1(=O)=O	773171773	FVRYYFRRQCHOOF-GFCCVEGCSA-N	401.466	-0.196	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)Nc1ccc(N2CCNC(=O)C2)cc1	782901849	CMEVMNBWJSENHH-UHFFFAOYSA-N	424.465	-0.171	30	20	HBED	
Cc1nc(S(=O)(=O)NCCC(=O)OCc2cc(O)n3ncc(C#N)c3n2)cn1C	783360308	WGGOAYGDJLTBKM-UHFFFAOYSA-N	419.423	-0.240	30	20	HBED	
CS(=O)(=O)c1nnc(COC(=O)CNS(=O)(=O)c2cccc(C#N)c2)s1	803218514	ZQGBPTSNLYNXEV-UHFFFAOYSA-N	416.462	-0.165	30	20	HBED	
CCS(=O)(=O)CCNC(=O)C(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O	804545571	AHTHFCVFVXBFMC-OAHLLOKOSA-N	406.464	-0.279	30	20	HBED	
CCOC(=O)CON=C(C(=O)NC[C@@H]1CCCCN1S(C)(=O)=O)c1cc[nH]n1	804691339	UQMOSXLJSSYYBN-LBPRGKRZSA-N	415.472	-0.376	30	20	HBED	
CC(C)NC(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1	1303430583	XZDKKLJJZYSSAS-ZIAGYGMSSA-N	410.500	-0.176	30	20	HBED	
N#C[C@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2CC(=O)NCC(F)(F)F)CCO1	1505322234	KQQRWCAFZYEKOA-UWVGGRQHSA-N	401.349	-0.364	30	20	HBED	
CC(=O)N1CCN(CCn2c([C@H]3CCC(=O)N3)nnc2N2CC[C@@](F)(C#N)C2)CC1	1749883488	XLCQPVWUMIVENP-DNVCBOLYSA-N	418.477	-0.165	30	20	HBED	
C[C@H](Cn1c(C(=O)N2CCCC2)nnc1N1CCO[C@@H](C#N)C1)N1CCOCC1	1761390743	ORCQNSFKYZWTDN-CVEARBPZSA-N	403.487	-0.036	30	20	HBED	
C=C(C(=O)N1CC[C@]2(CN(C(=O)CN3CC(=O)NC3=O)CCO2)C1)C(F)(F)F	1783202279	GCYZKFCEMJLSEG-HNNXBMFYSA-N	404.345	-0.513	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)[C@H]3C[C@@]34C(=O)Nc3ccccc34)C2)C1	1783499384	IWBSJHGJJVEJLA-RTOPAQNCSA-N	423.425	-0.186	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)n3cnnn3)C[C@@H]21	1783533077	OCNSEGZNDDJUTL-JQCNWOQKSA-N	417.470	-0.928	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CCC(=O)NC3)C[C@@H]21	1786857234	DBVFZKVOJSHJCE-QAETUUGQSA-N	419.526	-0.226	30	20	HBED	
C[C@@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(=O)n4[nH]cnc4n3)[C@H]2C1	1786978424	XPFMFKBDTHODTR-BLFANLJRSA-N	406.468	-0.671	30	20	HBED	
O=C(/C=N/N1CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CCC(=O)NC3)C[C@@H]21	1788600265	JLTNJAXPTHOCPY-VUCUQRJNSA-N	419.526	-0.036	30	20	HBED	
Cc1cc(C(=O)NCC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CCC#N)C[C@@H]32)no1	1788670074	HSGONRNLSCQXNC-DZKIICNBSA-N	403.439	-0.004	30	20	HBED	
CN1CCN(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C4(C#N)CCC4)[C@H]3C2)CC1	1792139810	UUQLWCJZKQSNGX-BZSNNMDCSA-N	403.527	-0.093	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(Cl)nc2n[nH]cc12	1796057831	MMXYUCGTPZXSLN-WRBXQSRGSA-N	417.809	-0.098	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2)n1cnnn1	1801436128	CSTKYBJZLAFROA-FLONTAGKSA-N	401.427	-0.464	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC[C@H]1c1cc(NC(=O)Cn2cnnn2)n[nH]1	1817612905	NQZAITWDJLVAGS-AFNCTOJWSA-N	413.442	-0.053	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(=O)oc3)C2)C1	1831391623	STABWRAYABZSDH-QRWLVFNGSA-N	404.419	-0.252	30	20	HBED	
CC(=O)NCC(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1831689967	BYFJOENXYPNNBY-HXUWFJFHSA-N	406.483	-0.091	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@@H]2CCC(=O)N2)CCO3)cc1	1835125059	WIYKQHDNHJQCTA-UWJYYQICSA-N	412.446	-0.093	30	20	HBED	
C[C@@H](CS(C)(=O)=O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835338515	JSCVVBVGKNCKRN-KBXCAEBGSA-N	413.496	-0.573	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@@]2(CN(C(=O)CC[C@H](N)C(N)=O)CCO2)C1	1835750418	WJEAEBYXGBTYSZ-SUMWQHHRSA-N	418.441	-0.753	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(O)n[nH]1)CCO2	1835854452	LVVBZHNUJWKPQW-YBCYLVPRSA-N	420.470	-0.343	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(O)n[nH]3)CCO2)C1	1835857180	OMDPLXVZIFMOGM-SCLBCKFNSA-N	409.443	-0.014	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3nc(C)no3)CCO2)C1	1836067588	MELZIXZLZMOUPE-IFXJQAMLSA-N	406.439	-0.585	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CN1CCN(C(C)=O)CC1)CCO2	1836768799	CUSOZMKERXDGOB-NRFANRHFSA-N	420.510	-0.980	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ncn(C)n3)C2)C1	1839223671	DBOAMHWCIUELNL-KDOFPFPSSA-N	408.459	-0.314	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc[nH]c4nccc3-4)C2)C1	1840041737	GCQKDTXTJPZYAM-FQEVSTJZSA-N	412.402	-0.328	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)Cn2cc(C)c(O)nc2=O)C1	1846967945	LUWDMYDBZMVTBN-WAYWQWQTSA-N	415.450	-0.681	30	20	HBED	
C=CCNC(=O)Cc1noc(-c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)n1	445346197	ZJVAJWXTDJGDJA-UHFFFAOYSA-N	405.436	-0.298	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN(c3ncccc3C(N)=O)CC2)CC1	512421496	SBSBKKCQFQWSSG-SFHVURJKSA-N	413.526	-0.005	30	20	HBED	
Cc1cc(N2CC[C@H](NC(=O)CNS(=O)(=O)c3cccc(C#N)c3)C2=O)n(C)n1	519573789	RXGBETXHALYWHC-HNNXBMFYSA-N	416.463	-0.200	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC2CN(c3ccc(C(=O)OCC)cn3)C2)C1=O	544239270	FWCAZPUTFYLYQP-UHFFFAOYSA-N	415.406	-0.460	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(-n3cccn3)cc2)CC1	574827894	CUVMNIHQKUPSET-UHFFFAOYSA-N	410.478	-0.065	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CCNS(=O)(=O)/C=C/c2ccccc2)CC1	728608553	HBRHAIXBYSMJPY-CXUHLZMHSA-N	418.519	-0.140	30	20	HBED	
CN1CC[C@H](NC(=O)C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)C1=O	739124658	AEZOZLLBKJAZSL-OOJJEUIESA-N	421.479	-0.215	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)N2CC(CC(N)=O)C2)c1	797380943	QJCXYKMQJPAHTO-LTGZKZEYSA-N	421.479	-0.228	30	20	HBED	
CNS(=O)(=O)c1cc(NC(=O)C(=O)N2CCN(C3CC3)[C@@H](C#N)C2)ccc1F	806896983	MGISDSXNXJFWKE-ZDUSSCGKSA-N	409.443	-0.129	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN(C)C[C@H]1CNC(=O)OC(C)(C)C)[C@H]1CCCO1	809307002	XROUGPIPMYYAQP-OWCLPIDISA-N	408.499	-0.049	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN(CCCC)[C@H]2CCS(=O)(=O)C2)c1=O	835871976	GFTPRQSSZURNAR-HNNXBMFYSA-N	412.512	-0.210	30	20	HBED	
CN(Cc1cnn(C)c1)C(=O)COC(=O)CNS(=O)(=O)c1ccccc1C#N	919033998	IKMWOVFZPIGXGL-UHFFFAOYSA-N	405.436	-0.228	30	20	HBED	
CN(CCNS(C)(=O)=O)c1nnc(-c2ccc(C#N)cc2)n1C[C@]1(O)CCOC1	1729541634	FDJWGUYKFCCAOW-GOSISDBHSA-N	420.495	-0.046	30	20	HBED	
N#CC1(C(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)[C@H](O)N3CCOCC3)C2)CCC1	1779418188	QLVDNFXHVUUUFL-PLMTUMEDSA-N	420.510	-0.155	30	20	HBED	
C[C@@H](C(=O)N1CC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1)N1CCN(C)CC1	1781099869	ZPTJNLDWUKAFKL-KKSFZXQISA-N	414.510	-0.034	30	20	HBED	
C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O)CCO2	1783053380	ZYGDTJQFYFPRPH-SIFCLUCFSA-N	407.467	-0.323	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@@]2(CN(C(=O)CN3C(=O)CNC3=O)CCO2)C1	1783190475	XZJMQPVXOVGQOV-MRXNPFEDSA-N	400.382	-0.421	30	20	HBED	
C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1783712628	UDAZLAOPRKPPPD-YJYMSZOUSA-N	409.439	-0.183	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COc1ccc(O)nn1)C2	1793346375	NTAXGLXXFLLWIA-ZUMXRPEOSA-N	404.423	-0.811	30	20	HBED	
C=CCOCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@H]1NC(=O)NC1=O)C2	1793349001	XJAUPBPYJJMJLI-UMPJEAMMSA-N	408.455	-0.843	30	20	HBED	
C=CCC(F)(F)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNCP(=O)(O)O)C2	1800543951	AFFQOTJQOYUPAP-PTEHBNRSSA-N	411.342	-0.488	30	20	HBED	
N#Cc1ccccc1OCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1ccnn1)C2	1801992836	ZVAGNXBFAGFPHG-CWPLJXCYSA-N	410.434	-0.182	30	20	HBED	
COc1nn(C)cc1C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831209860	ULQPZTGYFKKWNI-FQEVSTJZSA-N	402.451	-0.088	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cnn(C)c1)CCO2	1834173743	JAUAETYKZSXNJX-FQEVSTJZSA-N	420.466	-0.001	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)CN3CCNC3=N)CC2)CC1	1834703340	OHICPNYXJDLSQZ-MRXNPFEDSA-N	418.542	-0.564	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCOCC3)CCO2)C1	1835392692	FRYOQODGAOQTOJ-XLIONFOSSA-N	411.499	-0.634	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc3cnccc3[nH]1)CCO2	1837105124	JLUKUAAOWZMQEV-HXUWFJFHSA-N	412.402	-0.279	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C(=O)OC)CC3)C2)C1	1837402825	FUIBWISVMYTQHK-MGPUTAFESA-N	424.494	-0.031	30	20	HBED	
Cn1cnc(C(=O)N2CCOC[C@@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)c1	1837441009	METFXCQUVYTNQB-PDEZOQIOSA-N	418.498	-0.038	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1	1837492642	NIBRYRJXUKHGDQ-DYESRHJHSA-N	421.494	-0.724	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3C[C@@]34C(=O)Nc3ccccc34)C2)C1	1839810610	IVYJDANRZBOPNP-SSKFGXFMSA-N	409.442	-0.014	30	20	HBED	
O=C1NCCn2nc(C(=O)N3CC4(CCCN4C(=O)/C=N/N4CCCCC4)C3)cc21	1844258436	BNJVVOMWRPEQDX-WSDLNYQXSA-N	413.482	-0.085	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3F)CC2)CCO1	409492735	RLZFRBLCBJAMOJ-AWEZNQCLSA-N	411.459	-0.149	30	20	HBED	
CCN1CCN(C(=O)CC2CCN(S(=O)(=O)N3CCO[C@@H](C#N)C3)CC2)CC1	410122809	CZYRUTBBIRPTET-KRWDZBQOSA-N	413.544	-0.278	30	20	HBED	
CCOCCCNC(=O)C(C#N)=c1sc(=Cc2cccc(OC)n2)c(=O)n1C	479375018	XXEGJBGDFXSOCP-UHFFFAOYSA-N	402.476	-0.104	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)N2CCS(=O)(=O)CC2)sc(=Cc2ccco2)c1=O	488058570	RYLOPYVSXMUXEL-UHFFFAOYSA-N	419.484	-0.551	30	20	HBED	
CCN(CCNS(=O)(=O)N(C)C[C@@H](C)C#N)S(=O)(=O)N(C)C[C@@H](C)C#N	499495550	XJSBZNJYUXOQRB-KBPBESRZSA-N	408.550	-0.430	30	20	HBED	
Cc1nnc2n1C[C@@H](CNC(=O)C(=O)N1CCN(c3ccc(C#N)cn3)CC1)CC2	561574106	GCUQGBFFEPPJJZ-MRXNPFEDSA-N	408.466	-0.119	30	20	HBED	
CCN1CCN(C(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)[C@H](C)C1=O	564071542	ZHXRHHFCJRWELE-RHSMWYFYSA-N	411.462	-0.145	30	20	HBED	
Cc1ccc(F)c(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CC(N)=O)c2=O)c1	609739194	GOTQIRPCMDIXSY-UHFFFAOYSA-N	400.435	-0.376	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cc(NS(C)(=O)=O)ccc2O)CC1	733364241	BVUXZXFYSYJAPU-UHFFFAOYSA-N	408.480	-0.339	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NC(=O)CCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)cc1	744007735	LXRCYABGOJTMBD-RRCSTGOVSA-N	403.416	-0.084	30	20	HBED	
C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NCCC#N	772930926	HFOPJHNTXQQVDZ-IINYFYTJSA-N	403.844	-0.059	30	20	HBED	
C=CCNc1ncc(C(=O)OCC(=O)NC(=O)N[C@@H]2CCS(=O)(=O)C2)s1	778132143	OKNWZPHJKDVVQX-SECBINFHSA-N	402.454	-0.089	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)C(=O)Nc1cccc(-n2cc(C(=O)OC)nn2)c1	812977087	BFFYNGAGCADUBQ-UHFFFAOYSA-N	421.435	-0.291	30	20	HBED	
CC[C@@H](NC(N)=O)C(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779017495	QEMDDQFDYFIOEP-YTQMAXDRSA-N	408.503	-0.265	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CC[C@@]2(C1)CN(C(=O)c1c[nH]c(=O)cn1)CCO2	1779066162	GHKXJIVDNMOYBA-OAQYLSRUSA-N	414.462	-0.088	30	20	HBED	
N=C(N)NCC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)/C=N/O[C@H]2CCCCO2)C1	1779420910	ABUYHSGOIQQJPT-QPOLGRLYSA-N	424.502	-0.488	30	20	HBED	
C=CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](COC)NC(C)=O)C[C@@H]21	1784504188	NXECLSUENIEUTA-FUJDEKNSSA-N	411.499	-0.292	30	20	HBED	
C#CCCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(=O)n4[nH]cnc4n3)[C@H]2C1	1786978426	XQYIEDUJWRUIQQ-DZKIICNBSA-N	412.450	-0.186	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CS(=O)(=O)N3CCCC3)[C@H]2C1	1787507129	KBNZPZAOPLEQMT-AJNGGQMLSA-N	419.569	-0.290	30	20	HBED	
COc1ccnc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)c1OC	1789414211	ZNQSOAYFHMYRIK-YDHLFZDLSA-N	417.418	-0.220	30	20	HBED	
O=C1NC[C@@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/O[C@H]2CCCCO2)C3)O1	1793419720	LSNBDGYKXVDWFB-USAWNBHBSA-N	410.427	-0.787	30	20	HBED	
CS(=O)(=O)c1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CCC#N)C3)nc1	1794426201	SUIDPUSFVOZCTM-FVCICTRLSA-N	406.464	-0.008	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(N2CCCC2)ccn1	1796583996	SSDHZXJFIZSGTE-YVWYUNDQSA-N	412.446	-0.027	30	20	HBED	
COc1ccc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CCC(N)=O)C3)c(C#N)c1	1799239856	SOYJYLNJKLFSOB-VPTLXERWSA-N	414.462	-0.036	30	20	HBED	
C=CCC(CC=C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN(C)C(=O)C(=O)O	1800259225	SBQACFIWOAUBNB-SCAQPMJSSA-N	407.467	-0.113	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C)no3)C2)C1	1829763905	FPAGXDJLQGEDET-FBQMEGEOSA-N	418.450	-0.089	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc[n+]([O-])c3)C2)C1	1831387117	LOXDQXIIHJPPSW-JXFKEZNVSA-N	403.435	-0.572	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnc(C)cn3)CCO2)C1	1834078434	NLMRUSWHQYMVRT-OXJNMPFZSA-N	402.451	-0.107	30	20	HBED	
COC(=O)NCC(=O)N1CCOC[C@@]2(CN(C(=O)C#Cc3ccccc3)CCO2)C1	1835102544	VJXBJCIPUNNOPA-OAQYLSRUSA-N	415.446	-0.150	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnc(N)s3)CCO2)C1	1835840891	YPCNZOYGUFJCOX-UGSOOPFHSA-N	408.480	-0.166	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CCO[C@@]2(COCCN(C(=O)c3ncon3)C2)C1	1837531266	GJRPPWWVDWIGEQ-PZMVWAHESA-N	423.426	-0.331	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3c[nH]c(=O)cn3)CCO2)C1	1838638067	GIKFWLUXLXRNSY-YWZLYKJASA-N	420.466	-0.587	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCn3ccnn3)CCO2)C1	1840445683	GSPKICCIYAMLGE-VQIMIIECSA-N	407.471	-0.284	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CCCC23CN(C(=O)CN2CC(=O)NC2=O)C3)c1	1844725376	KAPZRGIQNCJRPL-UHFFFAOYSA-N	411.418	-0.064	30	20	HBED	
CC(C)n1cc(C#N)c(NC(=O)C(=O)N2CCN(c3ncccc3C(N)=O)CC2)n1	446894451	MSHZQSOZDZTJDW-UHFFFAOYSA-N	410.438	0.117	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)N1CCN(S(=O)(=O)N(C)[C@H](C)CC#N)C[C@H]1C	509178760	MXYFEMVKHUUMDU-QLFBSQMISA-N	420.561	-0.050	30	20	HBED	
N#Cc1cncc(S(=O)(=O)NCCC(=O)N2CCN(c3ncccn3)CC2)c1	519755058	MEDTXHOQSIMTEA-UHFFFAOYSA-N	401.452	-0.240	30	20	HBED	
COCCNS(=O)(=O)c1cccc(CNC(=O)NCCn2cnc(C#N)n2)c1	557870352	RRLQKQILQVRDRD-UHFFFAOYSA-N	407.456	-0.426	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)N[C@@H]2CCN(c3cc(C)nn3C)C2=O)C1=O	580971848	GOOZOYBKEMJEKY-ZIAGYGMSSA-N	402.455	-0.805	30	20	HBED	
N#Cc1ncn(-c2ccccc2NC(=O)C(=O)NCCCN2CCC[C@@H](C(N)=O)C2)n1	589401830	UEORFFGSQBCSME-CQSZACIVSA-N	424.465	-0.219	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)NCC(C)(C)NS(C)(=O)=O	612219841	HYQAOYQWOPZCQN-UHFFFAOYSA-N	412.468	-0.034	30	20	HBED	
CN1CCN(C(=O)C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)CC1=O	749736733	DQWYAMSICOCRSY-HMMYKYKNSA-N	421.479	-0.262	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(c3cnn(C)c3)C(=O)C2)cc1	750073270	WOIFTKDGEIGJOJ-UHFFFAOYSA-N	401.448	-0.179	30	20	HBED	
CCn1c(=C(C#N)C(=O)N2CCS(=O)(=O)CC2)sc(=Cc2ccn(C)c2)c1=O	763445545	IZGHBHUZQOSYNC-UHFFFAOYSA-N	420.516	-0.972	30	20	HBED	
C#CCN1CCC(C(=O)OCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)CC1	772109711	HNVICLYTJYSZPI-QGZVFWFLSA-N	411.524	-0.794	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)Nc2cccc(C(=O)OC)n2)C1=O	787685071	IZQJAOPSBJJARP-UHFFFAOYSA-N	404.335	-0.673	30	20	HBED	
C[C@H](CC(=O)OCCn1cc(C(N)=O)nn1)/N=C1/NS(=O)(=O)c2ccccc21	805945902	MJCDKCNIAJJENN-SNVBAGLBSA-N	406.424	-0.563	30	20	HBED	
NS(=O)(=O)c1cc(C=NNC(=S)NCCCN2CCOCC2)ccc1F	807948611	NLSZKPFXCKVTSQ-UHFFFAOYSA-N	403.505	-0.007	30	20	HBED	
C[S@](=O)c1nncn1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	1321566359	MIGUHWWPDQNHBP-MHZLTWQESA-N	422.492	-0.580	30	20	HBED	
C[C@@H](CC(=O)N1CC(N2CCN(C)CC2)C1)/N=C1/NS(=O)(=O)c2ccccc21	1556427093	OPXOWHPIZMZILU-AWEZNQCLSA-N	405.524	-0.038	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CC(F)(F)C(=O)O)C1	1778014066	JJKUCYWDCRPNTL-BDJLRTHQSA-N	402.350	-0.302	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)CCNC(=S)NC)C2)C1	1779040983	UDYONIYZTGEWFN-IFXJQAMLSA-N	412.556	-0.127	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@]3(CN(C(=O)CCN4C(=O)C=CC4=O)CCO3)C2)c1	1780330757	HFFWZFRFXNAUSK-FQEVSTJZSA-N	411.418	-0.355	30	20	HBED	
C#CCCCCC(=O)N1CC[C@]2(C1)CN(C(=O)CNCP(=O)(O)O)CCO2	1784197583	LROUOWKFGFKBNK-KRWDZBQOSA-N	401.400	-0.265	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCNC3=N)[C@H]2C1	1786843743	MKNFZNGGUKPRCT-UGUYLWEFSA-N	408.503	-0.393	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)S)C[C@@H]21	1791542577	MSXXFZSQRQOGDV-LNWTYNMOSA-N	423.539	-0.245	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1=NN(C)C(=O)CC1	1793787845	GYZXCEACFXSSND-ZSBFGKGUSA-N	420.466	-0.306	30	20	HBED	
CC(C)(C)OC(=O)NCC[C@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CC#N)C2	1799353822	VQYDUXOHOGXGPL-FQLMCAECSA-N	410.471	-0.235	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COc1cc(Cl)ccn1)C2	1800777110	DBJMXWACCKRFNI-KSPBDQMDSA-N	407.810	-0.209	30	20	HBED	
C[C@@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1C(=O)CSC1=S	1802106816	PEJWHQTVZPBNFS-ORXSELOVSA-N	403.551	-0.245	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3snnc3C)C2)C1	1831391600	DDSQIXWPYZVOKU-RDTXWAMCSA-N	408.480	-0.045	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(O)ncn3)CCO2)C1	1831727973	XHJWHNMIAIJWSZ-AUUYWEPGSA-N	406.439	-0.157	30	20	HBED	
O=C(NC1CCN(C2CCN(C(=O)/C=N/O[C@H]3CCCCO3)CC2)CC1)C(O)O	1833221235	XBBMXNHJRZVOLC-NNIWKIFQSA-N	412.487	-0.602	30	20	HBED	
COc1nn(C)cc1C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1833861914	ZJOBFUBFMVUDEW-LJQANCHMSA-N	403.439	-0.198	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCN(C)CC3)CCO2)C1	1836677241	XASWLDRGAODUGD-MAUKXSAKSA-N	400.545	-0.992	30	20	HBED	
CN(C)CC(=O)N1CCOC[C@]2(CN(C(=O)/C=N/O[C@@H]3CCCCO3)CCO2)C1	1837527646	RRGZYAIGOSUFJY-BAVOWHKFSA-N	412.487	-0.467	30	20	HBED	
C[C@@H](Oc1ccccn1)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840427280	AHVLGEGMMDJMRT-QRWLVFNGSA-N	417.418	-0.607	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CCO2	1840608353	UUVVGGIMQDDXAU-FSHNGTFNSA-N	420.510	-0.193	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](CCC)NC(C)=O)CCO2)C1	1840851778	RGZBUJZXZYFGGQ-BLIXFSHQSA-N	423.510	-0.214	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCN(CC(=O)NCCC#N)CC2)cc1[N+](=O)[O-]	27355190	RDVUPFHWWFTZPY-UHFFFAOYSA-N	411.440	-0.060	30	20	HBED	
Cn1c(N2CCN([C@@H]3CCN(c4ccccc4)C3=O)CC2)c(C#N)c(=O)n(C)c1=O	301223121	DCNISTFZAYKQKE-QGZVFWFLSA-N	408.462	-0.117	30	20	HBED	
COCCCS(=O)(=O)N1CCN(S(=O)(=O)N(CCC#N)CCOC)CC1	409500001	LZANIJODQWXLRI-UHFFFAOYSA-N	412.534	-0.923	30	20	HBED	
N#CC1(NC(=O)COn2nnc3ccc(S(=O)(=O)N4CCOCC4)cc32)CCC1	438906456	CDGSBPKDLVXCPF-UHFFFAOYSA-N	420.451	-0.557	30	20	HBED	
N#Cc1ncn(CC(=O)NC[C@H](NC(=O)Cn2cnc(C#N)n2)C2CCCCC2)n1	494987565	UUUKZCVTIHAQKB-AWEZNQCLSA-N	410.442	-0.506	30	20	HBED	
CCOC(=O)CN(C)C(=O)CN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	532642654	XOXSXVFWEFBJHD-UHFFFAOYSA-N	408.480	-0.114	30	20	HBED	
C[C@@](C#N)(NC(=O)CN1CCN(CC(=O)N[C@@](C)(C#N)C2CC2)CC(O)C1)C1CC1	535312388	COELKTYPRHJPMB-SFTDATJTSA-N	416.526	-0.418	30	20	HBED	
N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CCN(C(=O)CO)CC2)CC1	538377793	ZOWLEBCJZKFBQV-SFHVURJKSA-N	403.458	-0.329	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2ccc([N+](=O)[O-])s2)c(=O)n1CC(N)=O	541083677	FFBKJAYYLTVPHD-UHFFFAOYSA-N	419.444	-0.854	30	20	HBED	
CS(=O)(=O)NC[C@H]1CCCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1	583351043	GPHCPRQQZLIYPM-CQSZACIVSA-N	414.509	-0.376	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccc(F)cc2F)c(=O)n1CC(N)=O	608911873	MMFYTDSCDSLGDD-UHFFFAOYSA-N	406.414	-0.297	30	20	HBED	
Cc1ccc(C(=O)N2CCC[C@@H]2CS(N)(=O)=O)cc1S(=O)(=O)NCC#N	609623683	YTYQVIYAOLWCHY-CYBMUJFWSA-N	400.482	-0.310	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)NCc2nn[nH]n2)cc1	737268511	KLDTVEVNRILTLX-DEDYPNTBSA-N	406.428	-0.733	30	20	HBED	
CCN=c1nc(NCC)nc2[nH]nc(SCC(=O)N3CCN(CC#N)CC3)n12	740713649	WEVOWXSGTDCWCO-UHFFFAOYSA-N	404.504	-0.435	30	20	HBED	
O=C1NC(=O)N2CCN(C(=O)CCC/N=C3/NS(=O)(=O)c4ccccc43)C[C@@H]12	764510799	CZGIQQCJSLLPSD-LBPRGKRZSA-N	405.436	-0.732	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1	783547615	OCXTYYNLJWIIQB-UHFFFAOYSA-N	415.493	-0.862	30	20	HBED	
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCC(=O)NCC#N)c1	1322531815	AHKZTBIZQHXICM-UHFFFAOYSA-N	409.468	-0.857	30	20	HBED	
CNS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1618842834	HFSTZULZDGLCSK-OAHLLOKOSA-N	419.515	-0.596	30	20	HBED	
Cn1nncc1C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1779063394	XIYGLSNMAARJDI-HXUWFJFHSA-N	401.467	-0.043	30	20	HBED	
O=C1CC[C@H](C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC4(O)CCCCC4)C3)C2)N1	1779064732	MXCRCOUBRFQEHP-IIBYNOLFSA-N	403.479	-0.207	30	20	HBED	
Cn1cc(C(=O)N2CC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c(C(F)(F)F)n1	1779543359	HJPVMDSQEIURCL-MRXNPFEDSA-N	414.340	-0.030	30	20	HBED	
N[C@@H](Cc1cscn1)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782009994	CTMAKPPFODTEKU-QMTMVMCOSA-N	420.491	-0.385	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(O)nc(O)n3)C[C@@H]21	1784483088	ZIDUUXSIQOXKGS-OSFYFWSMSA-N	404.423	-0.481	30	20	HBED	
NC(=O)NCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC3(O)CCCCC3)[C@H]2C1	1788637569	WBHWSUNVOROMGK-JYJNAYRXSA-N	406.483	-0.667	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)CN2CCOC2=O)[C@@H]1c1cccnc1	1812872337	CICBMHGLZLVGQH-KBXCAEBGSA-N	400.391	-0.372	30	20	HBED	
C#CCO[C@@H](C)C(=O)Nc1cc([C@@H]2CCCCN2C(=O)CN2C(=O)CNC2=O)[nH]n1	1815194635	KMVGKGIOPOVIFI-JSGCOSHPSA-N	416.438	-0.008	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnnn3C)CCO2)C1	1833232137	MYYYFJGSWGXNSA-HNAYVOBHSA-N	407.471	-0.542	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc(O)nn3)CCO2)C1	1833827652	HIPIXYDGXQTPOM-KUHUBIRLSA-N	404.423	-0.710	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCNC3=N)CCO2)C1	1835637839	PGBOCQXAXLUUQX-DNVCBOLYSA-N	424.502	-0.916	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1837212416	BKEQEVYQLJKSIH-KUHUBIRLSA-N	424.454	-0.799	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cnncc1C(=O)O)CCO2	1837950602	ONLZKUQASPZUGX-LJQANCHMSA-N	402.407	-0.342	30	20	HBED	
Cc1nc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)sc1C	1838410841	CQJCRKODYDMHBH-GOSISDBHSA-N	407.448	-0.082	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CNCP(=O)(O)O)C2)C1	1839841510	YGSZFSSWQLSPMX-RHSMWYFYSA-N	419.415	-0.620	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)C[C@@H]3NC(=O)NC3=O)C2)C1	1840292009	RGIXMUMCQIHNGE-YWZLYKJASA-N	420.466	-0.766	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)n1cnnn1)CCO2	1840474529	VWQSQJQMWAQSNX-GRDNDAEWSA-N	412.516	-0.355	30	20	HBED	
CC(C)(C)OC(=O)NCC[C@H](O)C(=O)N1CCCC12CN(C(=O)C#CC(=O)O)C2	1845223906	LYULZQHIIKZBLO-ZDUSSCGKSA-N	409.439	-0.447	30	20	HBED	
Cn1c(N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C#N)c(=O)n(C)c1=O	13105311	MVUMSTAAMDBORZ-UHFFFAOYSA-N	421.454	-0.004	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)c2ccc3c(c2)S(=O)(=O)N=C2N=CNN23)C1=O	410115330	KLMHAEMWMLQKTN-ZDUSSCGKSA-N	402.436	-0.043	30	20	HBED	
COC(=O)[C@H]1[C@@H](C(=O)OC)[C@H]2CC[C@H]1N2C(=O)C(=O)Nc1nn(C(C)C)cc1C#N	442335757	OYYWWKJKPRVYDC-SYQHCUMBSA-N	417.422	0.226	30	20	HBED	
Cc1ccc(-n2nccc2NC(=O)C(=O)N(CCC#N)CCN2CCOCC2)nn1	446521631	HNWZTUVWQRMALM-UHFFFAOYSA-N	412.454	-0.016	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC[C@@]2(C1)NC(=O)NC2=O	447748099	VYWJNNWDQFGIDW-DIFFPNOSSA-N	405.436	-0.574	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NC1CCN(CCN(C)C)CC1	460592192	LOJVPEIZQKATAX-UHFFFAOYSA-N	424.509	0.528	30	20	HBED	
CCCCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NCC(=O)NCC#N)cc1	508979359	NZSPSSDSJMWEGW-UHFFFAOYSA-N	409.468	-0.198	30	20	HBED	
C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1C[C@H](C#N)[C@@]2(C1)C(=O)Nc1ccccc12	513975135	XVPLNYRXLCLUPO-SMDDFHAHSA-N	422.445	-0.417	30	20	HBED	
CCNC(=O)C(C)(C)CNC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1	519718475	CDHIENUHRPFEOQ-UHFFFAOYSA-N	403.487	-0.473	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@H]2CCN(Cc3ccccc3)C[C@@H]2CO)C1=O	535631373	LNOAZLGWXJEQKP-SJORKVTESA-N	414.462	-0.038	30	20	HBED	
N#Cc1cccc(CNC(=O)C(=O)NCCC(=O)N2CCN(c3ncccn3)CC2)c1	550972005	MFGXMVWTGDEJMI-UHFFFAOYSA-N	421.461	-0.180	30	20	HBED	
N#Cc1ncn(CCNC(=O)N2CCN(c3cc(N4CCOCC4)ncn3)CC2)n1	584547695	NELKPGCKQHOFRU-UHFFFAOYSA-N	412.458	-0.692	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)NCC[S@](C)=O)cc1	737296827	MKMJKXFWBCRTKR-ZNSPVMPMSA-N	414.509	-0.067	30	20	HBED	
Cn1c(=O)c2cc(C(=O)OCC(=O)NCc3ccc(C#N)cc3)cnc2n(C)c1=O	746941130	FSVZGMJAJHNROY-UHFFFAOYSA-N	407.386	-0.023	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NCc2ccc(OC(F)F)cc2)CC1	761030349	GQOMTRKDXOLTHG-UHFFFAOYSA-N	416.450	-0.011	30	20	HBED	
C#CCNC(=O)COC(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c1ccccc1	1317731281	OVWRKFNBHSBMOK-CQSZACIVSA-N	416.477	-0.939	30	20	HBED	
C[C@H](CC(=O)N(C)CCNS(C)(=O)=O)/N=C1/NS(=O)(=O)c2ccccc21	1329699122	UYZBLNDPUQTOOD-LLVKDONJSA-N	402.498	-0.489	30	20	HBED	
C[C@H](Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1)N1CCOCC1	1692728887	RJEXUPGTIGTHHI-PMPSAXMXSA-N	424.527	-0.370	30	20	HBED	
CS(=O)(=O)C1(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)CCC1	1730992155	RSHJYKWDSAFEPN-CHWSQXEVSA-N	408.484	-0.075	30	20	HBED	
CS(=O)(=O)NCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@](F)(C#N)C1	1750217948	QYTJKWXKBIMKOM-FZMZJTMJSA-N	420.492	-0.829	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](C)N3CCN(C)CC3)C2)C1	1781097646	XQQZUUCGOWLWCZ-BBTUJRGHSA-N	406.527	-0.510	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)COc3ccc(O)nn3)C2)C1	1782672371	ORFDOPLXITVOQF-KUHUBIRLSA-N	404.423	-0.571	30	20	HBED	
CC(=O)NCCC(=O)N1CC[C@@]2(CN(C(=O)/C=N/O[C@@H]3CCCCO3)CCO2)C1	1783188240	BWLYKULESVXVTE-TYJLCGHTSA-N	410.471	-0.129	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1cnc3c(c1)CCNCC3)CCO2	1783564677	BUVWIGHIZHEHAZ-NRFANRHFSA-N	412.446	-0.699	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cnn(C)c3)[C@H]2C1	1786031833	GUVYTTIJXQNLRS-BVZCXFIXSA-N	401.467	-0.128	30	20	HBED	
C#CCCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(=O)n4[nH]nnc4n3)[C@H]2C1	1787271164	ZETAENSKMRYHBD-YDHLFZDLSA-N	413.438	-0.791	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCN(C)CC3)[C@H]2C1	1788191091	KWODFVLIYQUEMZ-XWSJACJDSA-N	406.527	-0.748	30	20	HBED	
CN(C)C(=O)NCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(C#N)c[nH]3)[C@H]2C1	1789343069	ZBTHXMLKFDTFRG-DZKIICNBSA-N	402.455	-0.249	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cc3cnc4ccccn34)C[C@@H]21	1791072867	GGTDVFAGEVVFJC-XIRDDKMYSA-N	410.430	-0.056	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1cc([N+](=O)[O-])cn1)C2	1797706647	LXORBCRNOLIZLA-YXPYIKCWSA-N	421.454	-0.046	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CCCS1(=O)=O	1800390039	SVKOPLGVBSVNPN-RBGFHDKUSA-N	400.497	-0.256	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccc3c1OCCO3)C2	1800778419	VOZDZGDZAFRYEE-IVWMJMPLSA-N	400.387	-0.251	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@H]1CCN(C(=O)[C@@H](N)CCC(N)=O)[C@@H]1c1cccnc1	1803542179	BTWMPQBYAYOTGI-VYCZESIESA-N	415.494	-0.282	30	20	HBED	
Nc1n[nH]c(CCC(=O)N2CCCC[C@H]2c2cc(NC(=O)C#CC(=O)O)n[nH]2)n1	1822201416	GTVSGPRUFJJZSG-NSHDSACASA-N	400.399	-0.177	30	20	HBED	
NC(=O)CC[C@H](N)C(=O)N1CCC(N2CCC(NC(=O)C#CC3CC3)CC2)CC1	1833426299	DUJVRNGASFZALV-SFHVURJKSA-N	403.527	-0.436	30	20	HBED	
CN1CCC[C@@H](C(=O)NC2CCN(C3CCN(C(=O)C#CC(=O)O)CC3)CC2)C1	1836351181	CHFTXGLGSWELPZ-MRXNPFEDSA-N	404.511	-0.012	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(O)nn3)C2)C1	1837394649	GIFXLMNAKQKARK-MGPUTAFESA-N	420.466	-0.175	30	20	HBED	
N#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C(=O)Nc1cccnc1)CCO2	1837627226	WXEJIYYWAJYRSL-IBGZPJMESA-N	401.423	-0.220	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc4n(n3)CCCN(C)C4)C2)C1	1839810236	MFBQZRLRWXLTLL-HXUWFJFHSA-N	401.467	-0.578	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)NC(C)=O)CCO2	1839873815	JNTPBFKRWNWACQ-OXJNMPFZSA-N	411.499	-0.050	30	20	HBED	
COC(=O)C1(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cc(C#N)c[nH]4)C3)C2)CC1	1839897257	IBWBHFQDKPUJMZ-LJQANCHMSA-N	416.434	-0.090	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)C[C@](C)(O)CC(=O)O)C2)C1	1840164864	QXZMXKLWZGIHRZ-ZLIFDBKOSA-N	404.485	-0.623	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1)n1cnnn1	1840477686	CRDLKLCGPIJNPY-UGSOOPFHSA-N	414.426	-0.796	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CCO2)C1	1840607690	WAVBOOKFLYTHTD-WCLQXYBISA-N	420.510	-0.383	30	20	HBED	
CN(CC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)S(C)(=O)=O	46321152	SJDJBYRCZWRMND-UHFFFAOYSA-N	400.482	-0.717	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(CC(=O)NC2CC2)CC1	410206111	JMOGYZSYXMUDFY-CQSZACIVSA-N	419.507	-0.352	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(CC#N)CC1	508050482	BJISCZSJGWPJNU-UHFFFAOYSA-N	408.480	-0.003	30	20	HBED	
N#Cc1ncn(CCNC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)n1	521655874	ARHYCKPCIRKMAU-UHFFFAOYSA-N	413.467	-0.253	30	20	HBED	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCn2cnc(C#N)n2)cc1	588021253	KCNOKSXCXRQPCO-NSHDSACASA-N	405.440	-0.409	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)NC(=O)N[C@H]2CCCC[C@@H]2C)C1=O	726043368	VQPNJRWJWPZYTJ-RYUDHWBXSA-N	408.411	-0.089	30	20	HBED	
O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)OCCCN1C(=O)CNC1=O	733381072	XLXCFBSNPHJHGB-UHFFFAOYSA-N	408.436	-0.010	30	20	HBED	
Cn1cc(S(=O)(=O)NCC(=O)O[C@H]2CCN(c3sccc3C#N)C2=O)cn1	751646492	NRWLLVJPLQEVKW-LBPRGKRZSA-N	409.449	-0.020	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@@H](NC(=O)C(=O)Nc2cccc(C(N)=O)n2)C1	755538878	WFEREKFLCDLXIU-JQWIXIFHSA-N	402.411	-0.006	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1CCS(C)(=O)=O	763461081	WGCDOQMSXHOSPV-UHFFFAOYSA-N	420.516	-0.902	30	20	HBED	
C#CCN1CCC(C(=O)OCC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)CC1	772114036	JZGPHSXLAWTTJZ-UHFFFAOYSA-N	406.527	-0.066	30	20	HBED	
O=C(COC(=O)C#Cc1ccc2c(c1)OCO2)NC(=O)N[C@H]1CCS(=O)(=O)C1	778131280	ORWZLEYXPZQWJA-LBPRGKRZSA-N	408.388	-0.677	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)[C@@H]3Nc4ccccc4S(=O)(=O)N3)CC2)c1C#N	788535374	BTQLYQYZGWDRRV-MRXNPFEDSA-N	415.479	-0.021	30	20	HBED	
C#CCN=c1nc(N2CCC[C@H](C(=O)NC)C2)[nH]c(N2CCC[C@H](C(=O)NC)C2)n1	804444963	BXYJSQJBOJSFEE-GJZGRUSLSA-N	414.514	-0.737	30	20	HBED	
C#CCN=c1nc(N(C)[C@@H](C)C[S@](C)=O)[nH]c(N(C)[C@H](C)C[S@](C)=O)n1	804612391	PZZIYLPYPAVFOJ-DDGRSEBPSA-N	400.574	-0.255	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H](C)CNC(=O)OC(C)(C)C)CC1	806761597	GRQDZZRXNVIHDA-CQSZACIVSA-N	411.503	-0.538	30	20	HBED	
CNC(=O)[C@H](C)NC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1	815752106	CDPUSPHVLMHPOZ-FRUQYNCGSA-N	409.468	-0.311	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(CCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1780248561	IGILFLXJUMBXRG-LJQANCHMSA-N	404.423	-0.277	30	20	HBED	
C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@]1(O)CCN(C(=O)OC(C)(C)C)C1)CCO2	1783053420	CPVIKBGUWAVKGH-PMACEKPBSA-N	407.467	-0.179	30	20	HBED	
Cc1cc2nnc(C(=O)N3CCO[C@@]4(CCN(C(=O)C#CC(=O)O)C4)C3)c(C)n2n1	1783561722	HVAZWXVYIYUDIH-LJQANCHMSA-N	412.406	-0.727	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(C)(C)C#N)[C@H]2C1	1783679930	QUOVLXDNDSTARU-QPSCCSFWSA-N	414.528	-0.156	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C3(C#N)CC3)C[C@@H]21	1784441299	LKUIWWXPAVEWGO-QPSCCSFWSA-N	412.512	-0.402	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CSc3nc[nH]n3)C[C@@H]21	1784480953	ARQGHGBECFNHKM-AJNGGQMLSA-N	407.496	-0.085	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cc3nc(C)no3)[C@H]2C1	1787048384	GDMOVIKANGYEFL-PVPAMPSESA-N	417.466	-0.241	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)COC(=O)C(F)(F)F)C[C@@H]21	1791076672	CLWZFOXJLOENHI-DCAQKATOSA-N	406.313	-0.840	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C2=NNC(=O)C2)c1	1797684922	WAGBJADIWHISGP-ZSBFGKGUSA-N	411.418	-0.354	30	20	HBED	
NC(=O)[C@H](N)CCC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/O[C@@H]1CCCCO1	1798495372	SSRNXQZPFIXQII-MHMIUTPZSA-N	409.487	-0.254	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCc3cn[nH]c3)C2)C1	1831387455	PUMPWBRWCYBGHG-UZLBHIALSA-N	404.467	-0.163	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NC(C)=O)CCO2	1831465737	INQXAWJABPKHTC-YWZLYKJASA-N	409.483	-0.604	30	20	HBED	
COC(=O)CCC(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1834854056	QOWWDNGJGQDAAE-DZSVRRGNSA-N	424.498	-0.132	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1835257108	UZSTUMRPUIZRKS-KRWDZBQOSA-N	410.452	-0.999	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCN3CCOCC3)CCO2)C1	1835441244	SMMFWKMJIVHCGP-WIYYLYMNSA-N	423.510	-0.797	30	20	HBED	
N#CCc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)CNC(=N)N)CCO3)C2)cc1	1835575278	HEIDCQNYMQDGPJ-HXUWFJFHSA-N	414.466	-0.694	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@@]2(C1)CN(C(=O)Cn1cccn1)CCO2	1836169276	GIRZEVDQGFYUOJ-CCULFSDZSA-N	418.498	-0.189	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1[nH]nnc1C)CCO2	1836302764	PPILRLHOGREPHE-LJQANCHMSA-N	421.454	-0.307	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)NC(=O)CCC)CCO2)C1	1837670595	LTFXNKVLPXDFLG-FVJLSDCUSA-N	423.510	-0.214	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3C[C@H](O)CN3)C2)C1	1839889635	GKNLEMFEFBNMMC-ZQIUZPCESA-N	403.426	-0.623	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@]3(CN(C(=O)CN4C(=O)C=CC4=O)CCO3)C2)C1	1840261268	WEMLHEGDLRDEGG-FQEVSTJZSA-N	403.435	-0.666	30	20	HBED	
CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)S(C)(=O)=O	46144012	FNWIJGGLHXGQLW-UHFFFAOYSA-N	400.482	-0.717	30	20	HBED	
CCOc1ccc(C#N)cc1NC(=O)C(=O)N1CCN(C(=O)C(=O)NC2CC2)CC1	143509185	VVUYATWHAODVPG-UHFFFAOYSA-N	413.434	-0.155	30	20	HBED	
Cc1ccc(C(=O)NC[C@H]2CCC[C@]23NC(=O)NC3=O)cc1S(=O)(=O)NCC#N	465379516	HLUBEIDHPLWVTM-ACJLOTCBSA-N	419.463	-0.095	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1S(=O)(=O)CCCS(=O)(=O)N(C)C	477454669	KIFLQBSPMKFAAS-CYBMUJFWSA-N	416.529	-0.530	30	20	HBED	
C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1	508938119	GWYYHSIFGXNTBB-RYUDHWBXSA-N	406.534	-0.456	30	20	HBED	
C[C@H](O)C(=O)N1CCN(C(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)CC1	541144748	XVJRIDVVTSBPIX-LBPRGKRZSA-N	414.397	-0.127	30	20	HBED	
C[C@H](O)CN(C(=O)C(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O)[C@@H](C)CO	581569696	OTKPAXFMQNXDNI-GRDNDAEWSA-N	402.451	-0.240	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC2CCN(CCOC(C)C)CC2)CC1	584298364	HDGOAGLKYCMWFE-UHFFFAOYSA-N	423.558	-0.562	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)CC1	728531454	JMNDEHJBIZOQQI-UHFFFAOYSA-N	422.507	-0.120	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)NCCc2cnn(-c3ccccc3)c2)CC1	728570810	NLSIWTDVBNEMLK-UHFFFAOYSA-N	408.506	-0.102	30	20	HBED	
CNC(=O)CNC(=S)NN=C(C)c1ccc(OCC(=O)N2CCOCC2)cc1	731929785	VSDWGHQPZKTRAI-UHFFFAOYSA-N	407.496	-0.142	30	20	HBED	
CC(=O)N[C@@H](CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1)C(N)=O	740741314	YIMMWJMLRPPOFT-OOJJEUIESA-N	409.468	-0.182	30	20	HBED	
CS(=O)(=O)N1CC(CNC(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)C1	779331222	HBZLRLFBJXXCCF-UHFFFAOYSA-N	414.509	-0.487	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cccc(OC)n2)c1=O	790428253	TYMFBFLOKLZGQB-UHFFFAOYSA-N	410.455	-0.692	30	20	HBED	
C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COC(=O)[C@@H](C)n1cnc(C#N)n1	798746199	PUQJJWXTAJGFST-WDEREUQCSA-N	418.435	-0.121	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCCOc2ccc(S(C)(=O)=O)cc2)C1=O	805435187	MJYHWKMJPILZJY-UHFFFAOYSA-N	410.404	-0.011	30	20	HBED	
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCC(=O)NCCC#N)c1	819799065	MJLITXWMKKUZHE-UHFFFAOYSA-N	424.479	-0.040	30	20	HBED	
CN(C)C(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1297989945	QOXDEZVJNRMDDP-GJZGRUSLSA-N	400.487	-0.116	30	20	HBED	
CC(C)NC(=O)CNS(=O)(=O)CCC(=O)N1CCN([C@@H](C#N)C(C)C)CC1	1584574529	RKEOPYMEPAJECV-HNNXBMFYSA-N	401.533	-0.487	30	20	HBED	
N#CC[C@]1(O)CCN(C(=O)NC2CN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)C1	1635972215	VXHQGKKOWLATPD-SFHVURJKSA-N	422.463	-0.109	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1C[C@H](C1CC1)N(C)C	1751238155	TVUCFTZWWBGQRP-AEGPPILISA-N	411.532	-0.043	30	20	HBED	
N#Cc1cccc(C(=O)N2CC[C@]3(CN(C(=O)C[C@H]4NC(=O)NC4=O)CCO3)C2)c1	1780593177	SDLVAMSKFRRNKS-QRWLVFNGSA-N	411.418	-0.400	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3nc[nH]c3[N+](=O)[O-])[C@H]2C1	1787476308	GHLOSRQEGJNWAD-RFGFWPKPSA-N	405.411	-0.051	30	20	HBED	
Cn1nc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C(C)(C)NCCC#N)cc1O	1795598323	QOXIURGQZVNDGA-YWVIFJGQSA-N	404.471	-0.389	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@H]1NC(=O)NC1=O)C2	1797645200	VNMPUSPFNVHMBA-SVZOTFJBSA-N	404.467	-0.058	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)Cn1cncn1	1797893407	CQYUQMIVZAHYND-ZVRDBITFSA-N	416.482	-0.638	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@H](CNC(=O)[C@@H](N)CN)[C@H]1c1cccnc1	1808266660	AAFWWEQFOBKORR-XYJFISCASA-N	403.483	-0.117	30	20	HBED	
C[C@H](S)C(=O)NC[C@H]1CCN(C(=O)CN(C)C(=O)C(=O)O)[C@H]1c1cccnc1	1813039748	AIEFLZOXCJWKPE-LNSITVRQSA-N	408.480	-0.051	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](O)c3ccco3)C2)C1	1831388005	OUIPUQIANXPCFT-OXFYSEKESA-N	406.435	-0.192	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3ccc(O)cn3)C2)C1	1831402963	USPHBLZZMCEFJQ-HRAATJIYSA-N	417.462	-0.176	30	20	HBED	
CNc1nsnc1C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1833073143	STJIOOFHCZKXDR-UHFFFAOYSA-N	420.495	-0.147	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCC(N2CCC(NC(=O)CC(=O)NC)CC2)CC1	1833436557	ZRMKQRWCNGXDPR-PLNGDYQASA-N	419.526	-0.448	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@@H]2CCC(=O)N2)CCO3)c1	1835124520	HDIKKFZNUVRETG-LAUBAEHRSA-N	412.446	-0.093	30	20	HBED	
Cc1nn[nH]c1C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1836301133	XVGCGPRYFQBQLR-IBGZPJMESA-N	419.486	-0.535	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@@H]2CCCS2(=O)=O)CCO3)C1	1839780069	XRFPXLVCSFUHEJ-LPHOPBHVSA-N	412.508	-0.014	30	20	HBED	
Cc1ncccc1CCC(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840040870	CAXQLCXTHZCWCI-OAQYLSRUSA-N	415.446	-0.133	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(CN(C(=O)CSCC(=O)O)CCO3)C2)c1	1840193238	CCZARACMEORYEI-SFHVURJKSA-N	422.463	-0.226	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@H]2CCNC(=O)C2)CCO3)c1	1840232352	UXQFSHZFIPNPFK-MGPUTAFESA-N	415.450	-0.517	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCS(C)(=O)=O)CCO2)C1	1840547902	ATZOQADHHXKJBN-QAPCUYQASA-N	418.512	-0.531	30	20	HBED	
CCN1CCN(C(=O)CC2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)CC1	301215963	YTOGYAMJTBJJCX-UHFFFAOYSA-N	402.499	-0.274	30	20	HBED	
N#Cc1cc(F)c(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c(F)c1	444036811	YZCGDPSAXZHEOD-UONOGXRCSA-N	421.447	-0.387	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H](C)c2cccc(S(=O)(=O)NC)c2)C1=O	521500178	BEOPWFMXFDELIZ-NSHDSACASA-N	408.436	-0.251	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccc(C#N)s2)c(=O)n1CC(N)=O	530653624	FUEPBMSLICJNNT-UHFFFAOYSA-N	401.473	-0.644	30	20	HBED	
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)NCCS(=O)(=O)N1CCSCC1	561414078	NMPXCUNFYXEDJT-KBPBESRZSA-N	405.542	-0.421	30	20	HBED	
CN(C(=O)C(=O)Nc1ccccc1-n1cnc(C#N)n1)[C@@H]1CCN(S(C)(=O)=O)C1	584425322	RLOLWCUIIHYUSC-GFCCVEGCSA-N	417.451	-0.430	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)N2CCC(N3CCC[C@@H]3C(N)=O)CC2)c1	589359479	ZTDQTODREAUVCL-QGZVFWFLSA-N	419.507	-0.223	30	20	HBED	
CC(C)(O)CN1CCN(C(=O)C(=O)N2CCN(c3ncccc3C#N)CC2)CC1	600879316	VNBQDEBTIOWYDF-UHFFFAOYSA-N	400.483	-0.483	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)CC1	728533159	WQAXDVXBJMSKLZ-OAQYLSRUSA-N	411.462	-0.653	30	20	HBED	
C#CCOc1ccccc1CNC(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	734172528	WGUWANDXNAGHFT-UHFFFAOYSA-N	414.462	-0.089	30	20	HBED	
CS(=O)(=O)N1CCC[C@@H]1CNC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	753301658	JWHIHKUPPIPKAE-GFCCVEGCSA-N	414.509	-0.345	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCNC(=O)[C@@H]2c2ccccc2C)c1=O	758996040	VCFXKTSOEGNCQL-KRWDZBQOSA-N	411.462	-0.017	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)Nc2ccccc2N2CCCC2=O)CC1	761023412	HOPMKDWEPCEEOI-UHFFFAOYSA-N	419.507	-0.163	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCC(=O)N[C@@H](C)C(=O)N(C)C	767678152	VZFWBRVZOOBPQN-RYUDHWBXSA-N	410.452	-0.639	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N[C@H]1CCCN(O)C1=O	816758400	OPBMZMLOJBWZSH-AWEZNQCLSA-N	413.452	-0.174	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2csc(C)n2)c(=O)n1CCOC	838224772	AJOUGWVNHUHEBV-UHFFFAOYSA-N	422.532	-0.023	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccccc2OC)c(=O)n1CCOC	916198702	TVYBOSGOERRRIN-UHFFFAOYSA-N	417.487	-0.170	30	20	HBED	
C#CCN1CCN(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)n2C)CC1	1116204342	GCVRQVWHIMHSCG-CQSZACIVSA-N	411.553	-0.338	30	20	HBED	
CCc1nn(CC(=O)N(CCOC)[C@@H]2CCS(=O)(=O)C2)c(=O)c(C#N)c1CC	1257221323	SBTVAMMCSIXYFI-CYBMUJFWSA-N	410.496	-0.098	30	20	HBED	
N#Cc1ccc(N2C[C@@H](C(=O)NCCC(=O)N[C@H]3CCS(=O)(=O)C3)CC2=O)cc1	1318158893	WQYOTIQJOIJCJT-GJZGRUSLSA-N	418.475	-0.279	30	20	HBED	
Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	1321166484	QFBYJNCFRPCYLT-QZTJIDSGSA-N	423.539	-0.040	30	20	HBED	
COC(=O)[C@H]1CS(=O)(=O)CCN1C(=O)C1CCN(c2oc(C)nc2C#N)CC1	1353859792	VNIAJZMJGZFHEN-CQSZACIVSA-N	410.452	-0.130	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1779319094	UNUQJNBHIPCRPE-DWFIAKGDSA-N	423.514	-0.561	30	20	HBED	
CN(CC(=O)N1CC[C@@]2(CN(C(=O)C#Cc3ccccc3)CCO2)C1)C(=O)C(=O)O	1782746267	DIFMWMOIYNMASN-NRFANRHFSA-N	413.430	-0.589	30	20	HBED	
C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O)CCO2	1783053381	ZYGDTJQFYFPRPH-SXGZJXTBSA-N	407.467	-0.323	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(CCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1784112721	RJUFVVOGHBZZLO-FQEVSTJZSA-N	405.451	-0.276	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cccnc3C(N)=O)C[C@@H]21	1784478769	IXKILBLYARPGBL-OHFALNGGSA-N	414.462	-0.188	30	20	HBED	
C=CCSCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CNCP(=O)(O)O)C[C@@H]21	1785014497	HJVJAWPAEPOKDD-IHRRRGAJSA-N	421.456	-0.390	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CSC(=N)N)[C@H]2C1	1786775739	YDXDNRONEDIUAO-IHRRRGAJSA-N	410.544	-0.125	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C(C)(C)NCCC#N)C[C@@H]21	1788754486	RAGWASHCXURDLA-QAETUUGQSA-N	419.526	-0.061	30	20	HBED	
N#CC1(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)COc4ccc(O)nn4)[C@H]3C2)CC1	1790589090	IJDGHUOLVBBVCP-IHRRRGAJSA-N	401.423	-0.156	30	20	HBED	
C=CCC(F)(F)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3C(=O)CNC3=O)C[C@@H]21	1790877182	YJOGIWJZPKQYHH-AVGNSLFASA-N	414.409	-0.271	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)S)[C@H]2C1	1791262323	ZFOUGAUUMVKGCB-RLPSOPLKSA-N	416.496	-0.221	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)C[C@H]1NC(=O)NC1=O)C2	1792563294	VVLCTKUPETTYBB-FWIHLOJWSA-N	403.439	-0.919	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc(O)nn1)C2	1797808303	BCMKOATZEVNQAD-VPIUVWKISA-N	419.438	-0.086	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CCCS1(=O)=O	1800391563	ACTUZIBISUXJMN-IBEHDNSVSA-N	415.512	-0.046	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1CCc2nc(NC(=O)CC[C@@H](N)C(N)=O)sc2C1	1815053208	FFKBJKCTLAKDFW-IJLUTSLNSA-N	407.496	-0.314	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)C(=O)C3CC3)CCO2)C1	1830595633	IDGVZLAQBNZVKJ-HXUWFJFHSA-N	406.483	-0.296	30	20	HBED	
CNC(=O)CC(=O)N1CCO[C@]2(COCCN(C(=O)Cc3ccc(C#N)cc3)C2)C1	1831267392	SXXKVYCPINXLTK-NRFANRHFSA-N	414.462	-0.307	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)CC(N)=O)C2)C1	1831403909	BADZYHNLEZAZCY-UZLBHIALSA-N	411.499	-0.063	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)OCC=C)CCO2	1831420672	YSPNDFBQSIKAHX-GFCSNGQLSA-N	421.494	-0.108	30	20	HBED	
COc1cnc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC4CC4)C3)C2)cn1	1834525114	SFGPZLJKDIRTMH-HXUWFJFHSA-N	400.435	-0.031	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)[C@@H](N)CCC(N)=O)CC2)CC1	1834672154	DVNDVPUNOWSUPF-QAPCUYQASA-N	423.558	-0.258	30	20	HBED	
N#CCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CC[C@H]4CCC(=O)N4C3)C2)C1	1834765928	NARJJTMZYYYUMM-GQIGUUNPSA-N	404.467	-0.243	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCO[C@@]2(COCCN(C(=O)Cn3cnnn3)C2)C1	1835099088	YVUWAJWOIQYWGK-FQEVSTJZSA-N	410.434	-0.819	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1	1838069399	NTQAKIRCAYVTKW-HNNXBMFYSA-N	408.455	-0.480	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccnnc3O)CCO2)C1	1838366487	KYMODESYFFLMBW-IFXJQAMLSA-N	404.423	-0.710	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838738047	NOTUUKCDPLGIKB-VBKZILBWSA-N	415.450	-0.353	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cn(C)cn3)C2)C1	1839174141	IQLQDKRMMRYCGG-HXUWFJFHSA-N	420.466	-0.001	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCN3CCN(C)CC3)C2)C1	1840159766	MSKYCKVDOIZGCG-QFBILLFUSA-N	414.572	-0.601	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)NS(=O)(=O)CC)C2)C1	1840840887	RYVDVASCKLHBMI-CRAIPNDOSA-N	415.512	-0.816	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1CC2(CCCN2C(=O)/C=N/N2CCCCC2)C1	1844258269	IXQXYYUFDGNYTM-UZUMKDMXSA-N	413.544	-0.011	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC2(CCCN2C(=O)Cn2cc(C)c(O)nc2=O)C1	1846969711	BXFDKLWVFXKVIR-UHFFFAOYSA-N	418.450	-0.030	30	20	HBED	
C=CCNC(=O)CN1CCN(S(=O)(=O)c2cnc3nc(O)nc(O)c3c2)CC1	437210261	QOVFRORKIKRROD-UHFFFAOYSA-N	408.440	-0.956	30	20	HBED	
N#Cc1cccnc1-n1cc(NC(=O)C(=O)N(CCO)CCN2CCOCC2)cn1	437233436	OMNVQRFZXPBBJM-UHFFFAOYSA-N	413.438	-0.769	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCN3C(=O)CCC3=O)CC2)cc1	506156225	PERCYUOTJPURFF-UHFFFAOYSA-N	419.463	-0.277	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)CCN1CCN(C(=O)[C@H]2CCCO2)CC1	538255492	XRUGSIDMTLMSLU-QGZVFWFLSA-N	417.514	-0.032	30	20	HBED	
CNC(=O)[C@@H]1CN(C(=O)C(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3F)C2)CCO1	554151795	SZCFBNBDYRHJHF-PBHICJAKSA-N	417.441	-0.244	30	20	HBED	
C[C@H](CNC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1)CN1CCN(C)CC1	556354194	DZMUVUXVNNYHDH-QGZVFWFLSA-N	413.526	-0.398	30	20	HBED	
COCc1ncc(CNC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)c(N)n1	556970618	ZQGNZYSCXQIKBG-UHFFFAOYSA-N	404.452	0.014	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)C(=O)N3CCC[C@H](CC(N)=O)C3)C2=O)cc1	569762170	ATMHRNIDHGTNPJ-SJORKVTESA-N	411.462	-0.111	30	20	HBED	
N#Cc1cc(N2CC[C@H](CO)[C@H](O)C2)cc(N2CC[C@@H](CO)[C@@H](O)C2)c1[N+](=O)[O-]	577314080	LNPXLKHSPRJSJL-OBQMCUGOSA-N	406.439	-0.175	30	20	HBED	
COCc1nc2n(n1)C[C@@H](NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)CC2	580805465	UVUPRMBOILFCMD-ZDUSSCGKSA-N	404.452	-0.294	30	20	HBED	
COc1cc(OC)cc(-n2nnnc2CN(C)C(=O)NCCn2cnc(C#N)n2)c1	583458597	NIBFZSAIYYNDCP-UHFFFAOYSA-N	412.414	-0.016	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)NS(=O)(=O)CC1(C#N)CCCCC1)c(=O)n2C	760405173	LQGDODDNQAGVKS-UHFFFAOYSA-N	422.467	-0.646	30	20	HBED	
COc1cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)ccc1OCC#N	771898506	OCHFHGRILKPMFB-UHFFFAOYSA-N	407.408	-0.693	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@H](O)[C@@H](O)c2nc3ccccc3s2)CC1	779482886	HRAAFMKZDFXABK-QZTJIDSGSA-N	416.503	-0.026	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)NC1CCN([C@@H]2CCC[C@H]2O)CC1	808337596	UYFSFAFQFDPHEO-IAGOWNOFSA-N	400.483	-0.025	30	20	HBED	
C=CCN(CC=C)C(=O)[C@H](C)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	920409219	WCLRFSQFBGEOBX-HOTGVXAUSA-N	419.569	-0.290	30	20	HBED	
N#CC[C@@]1(O)CCN(C(=O)NC2CN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)C1	1635972214	VXHQGKKOWLATPD-GOSISDBHSA-N	422.463	-0.109	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1780331460	VSELEKUYVFKXDM-ACJLOTCBSA-N	423.495	-0.342	30	20	HBED	
O=C1CC[C@@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)/C=N/N4CCCCC4)C[C@@H]32)N1	1786573237	XUYSRBQNXGOBFR-CKCGSTQVSA-N	405.499	-0.284	30	20	HBED	
O=C(Cn1cnnn1)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C[C@@H]21	1787092573	GQJYEXFVENZIGQ-WMTMBFGQSA-N	421.458	-0.818	30	20	HBED	
C=CCSCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)NS(=O)(=O)CC)C2	1793818306	DARRSFZWXBWICR-HGTKMLMNSA-N	419.569	-0.177	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1c[nH]c(=O)cn1)C2	1797741148	HCCORSXGWBGTIR-UCCGRKOPSA-N	402.455	-0.555	30	20	HBED	
CCc1nn(C)c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)c1Cl	1800774069	YIGIKGAVAUDTDK-CULMDFNYSA-N	408.842	-0.073	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)N[C@@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825660978	BMMNTTWRGKXKAB-NXEZZACHSA-N	413.477	-0.176	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCOCC3)C2)C1	1831485836	MBUZMAGCRXUEDT-IEBWSBKVSA-N	415.556	-0.271	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(OC2CCN(C(=O)c3cccc(=O)n3O)CC2)CC1	1837288767	KJFQLXPWWYEQHW-UHFFFAOYSA-N	417.418	-0.214	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCC(=O)N3)C2)C1	1839887788	HORSRNAZHQESFD-DYVFJYSZSA-N	401.410	-0.067	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)CCn4ccnn4)CCO3)C2)CCC1	1840449559	PBEKINFGCIXISN-IBGZPJMESA-N	402.455	-0.182	30	20	HBED	
C[C@H](CN)C(=O)N1CCOC[C@@]2(CN(C(=O)COc3ccccc3C#N)CCO2)C1	1840819073	MYWZUIWUMOKNRR-IIBYNOLFSA-N	416.478	-0.012	30	20	HBED	
C#CCNC(=O)COC(=O)CNS(=O)(=O)c1ccc(SC)c([N+](=O)[O-])c1	19053826	KZHKRXDDSHYSQL-UHFFFAOYSA-N	401.422	-0.112	30	20	HBED	
N#Cc1cccc(CN2C(=O)CC[C@@H]2C(=O)N2CCN(CCS(N)(=O)=O)CC2)c1	476906746	CFMLGMWPDDLURH-QGZVFWFLSA-N	419.507	-0.518	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC(CS(N)(=O)=O)CC1	481534284	MRXJVMLKKSMIDC-LBPRGKRZSA-N	414.509	-0.248	30	20	HBED	
Cn1c(=C(C#N)C(=O)N2CCS(=O)(=O)CC2)sc(=Cc2ccsc2)c1=O	488070935	FBSFIUSDMQHFFT-UHFFFAOYSA-N	409.514	-0.732	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N=c2cc(C)n3[nH]c(C(F)(F)F)nc3n2)C1=O	508784077	GCKGRXDYHSASPI-UHFFFAOYSA-N	411.300	-0.211	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1	540789722	STPCTYTWVSELGL-UHFFFAOYSA-N	408.418	-0.099	30	20	HBED	
C[C@H](CNC(=O)C(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2F)C1)S(N)(=O)=O	543815148	YVXGVHHAPGMGSL-DGCLKSJQSA-N	411.459	-0.424	30	20	HBED	
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCCn2cnc(C#N)n2)C1	567035236	YJBCLFKBIQDMOV-CYBMUJFWSA-N	406.472	-0.293	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(S(=O)(=O)CCC(C)(C)C#N)CC2)CC1	572307102	CJXSLDWRSJONRV-UHFFFAOYSA-N	407.562	-0.634	30	20	HBED	
CN(C1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1)S(C)(=O)=O	581577575	KMMJGRAZTGAGKW-UHFFFAOYSA-N	414.509	-0.281	30	20	HBED	
C[C@@H]1C[C@@H](NC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C(=O)N1c1cnn(C)c1	589438954	XSHNYLLOJRORFN-MLGOLLRUSA-N	416.463	-0.120	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)N2CCCC2)sc(=Cc2cnn(C)c2)c1=O	725764354	QRXZHKMWCKMRGY-UHFFFAOYSA-N	401.492	-0.195	30	20	HBED	
N#Cc1cccc(CNC(=O)COC(=O)[C@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)c1	746570616	RQVAJCDAYGJSJV-HOTGVXAUSA-N	419.459	-0.247	30	20	HBED	
CCc1ncc(C=c2sc(=C(C#N)C(=O)NCCOC)n(CCOC)c2=O)s1	752195464	XCRGTGMZAZTXBB-UHFFFAOYSA-N	422.532	-0.159	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H]2COC3(CCC(C)CC3)O2)CC1	806707499	SHCMLUREPYKZHS-BQIYRTECSA-N	422.526	-0.129	30	20	HBED	
CCN1CCN(CC(=O)[C@@H](C#N)C(=O)Nc2ccc3c(c2)OCCO3)C(=O)C1=O	916965842	OCEKSYQPKMKHCQ-CYBMUJFWSA-N	400.391	-0.204	30	20	HBED	
CC(=O)NCCNC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1	918241577	IIDHPEFRJXZLHD-QNGOZBTKSA-N	409.468	-0.310	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2cnn(CC(F)F)c2)c(=O)n1Cc1ccon1	1330286288	PBYPUNKIVFVIRL-UHFFFAOYSA-N	420.401	-0.343	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](O)C(=O)N1CC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1781854164	JVXGQZSCAGYZPE-ORAYPTAESA-N	408.455	-0.037	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C3(C#N)CCC3)C[C@@H]21	1788475442	PJXMOXKZVJRJPE-YXWQFLTLSA-N	408.455	-0.276	30	20	HBED	
N#Cc1ccc(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C4=NNC(=O)C4)[C@H]3C2)cc1	1788553290	GOAAXGZGOCRTQA-BQFCYCMXSA-N	409.446	-0.044	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCc3nc(N)n[nH]3)C[C@@H]21	1788574962	PIQZTYSAAWBCCZ-ZQDZILKHSA-N	420.514	-0.128	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1ccn(C)n1)C2	1792488442	BDVMVYLFKAAFSG-CXMDPZGFSA-N	401.467	-0.589	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1(O)CCCCC1)n1cnnn1	1797785183	JCFSXSPSSKPXEP-XLMAVXFVSA-N	416.482	-0.478	30	20	HBED	
N#Cc1ccccc1OCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1cncn1)C2	1801992306	CGZJNWQDHIVHRX-CWPLJXCYSA-N	410.434	-0.182	30	20	HBED	
C[C@@H](CS(C)(=O)=O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830050165	KRRBXUWYFFNNFD-KSSFIOAISA-N	415.512	-0.327	30	20	HBED	
N#Cc1cc(CC(=O)N2CCOC[C@]3(C2)CN(C(=O)C(O)O)CCO3)ccc1F	1830400918	MFGSWZQZKXWYJR-IBGZPJMESA-N	407.398	-0.993	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CCCCN1C)CCO2	1830752092	NNSXHDAJXZYZIM-OPYAIIAOSA-N	407.511	-0.035	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCCS3(=O)=O)C2)C1	1831221530	QELNCCWJBXIZMD-LPHOPBHVSA-N	410.492	-0.567	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](CC)NC(C)=O)C2)C1	1831387817	LFSUBNXLVSLCRE-VPWXQRGCSA-N	409.483	-0.604	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1831392905	IECFMCVAJKQCKQ-DYESRHJHSA-N	420.510	-0.237	30	20	HBED	
N#CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CNC(=O)c1cccnc1)CCO2	1832726275	NENMAIGCZZURDV-LJQANCHMSA-N	401.423	-0.819	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnnn3C)CCO2)C1	1833232132	MYYYFJGSWGXNSA-BEFAXECRSA-N	407.471	-0.542	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cccn3)C2)C1	1835674025	CWZJFJYATLZUMH-FQEVSTJZSA-N	418.498	-0.379	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835682397	GEIOIZBBJCLQIP-FOIQADDNSA-N	423.514	-0.751	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccnc3CS(C)(=O)=O)C2)C1	1839807251	QNTGFTSNBQKESI-IBGZPJMESA-N	421.475	-0.671	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCN(C)CC3)C2)C1	1840168339	NNVHTOGABFJWPY-NRFANRHFSA-N	406.527	-0.506	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@@]2(CN(C(=O)C[C@](C)(O)CC(=O)O)CCO2)C1	1840177341	XJWGXXSHDZXBDJ-RBUKOAKNSA-N	411.455	-0.392	30	20	HBED	
Cc1ncc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)s1	1840400692	DVVMMHVACDRZGX-GOSISDBHSA-N	407.448	-0.462	30	20	HBED	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	25028680	DHXBKLYTWYXERK-CQSZACIVSA-N	408.436	-0.931	30	20	HBED	
CCN(CCC#N)S(=O)(=O)NCC(=O)Nc1cccc(S(=O)(=O)NC)c1	410117612	MRUHLWXNKXISRU-UHFFFAOYSA-N	403.486	-0.397	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1ccc(OCCN2CCNC2=O)cc1C	443273768	IOYBQMUZTWXECG-UHFFFAOYSA-N	403.439	-0.244	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC[C@@H](CS(N)(=O)=O)C3)CC2)o1	511576155	PTRMFZMZGHIHME-CQSZACIVSA-N	410.500	-0.496	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cscn2)c1=O	523463736	GZNYDXZTSORPNQ-UHFFFAOYSA-N	420.516	-0.235	30	20	HBED	
C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	533239547	YFKICKXDFDVTKX-INIZCTEOSA-N	420.539	-0.005	30	20	HBED	
CC(C)n1cc(C#N)c(NC(=O)C(=O)N2CCN(C(=O)C(=O)NC3CC3)CC2)n1	540231598	DWUOJIHFOUCMPE-UHFFFAOYSA-N	401.427	-0.776	30	20	HBED	
COCCNC(=O)CN1CCN(C(=O)C(=O)Nc2nn(C(C)C)cc2C#N)CC1	540267166	ROYVVCRYYMETSR-UHFFFAOYSA-N	405.459	-0.819	30	20	HBED	
Cn1c(=C(C#N)C(=O)[C@@H]2CCOC2)sc(=Cc2ccc(S(C)(=O)=O)cc2)c1=O	548290408	DUKRISRRYWVHQN-CYBMUJFWSA-N	418.496	-0.041	30	20	HBED	
N#CCNC(=O)CNC(=O)CCNS(=O)(=O)c1cccc(Br)c1	561394870	QYGIGCFAAYLHFM-UHFFFAOYSA-N	403.258	-0.127	30	20	HBED	
C[C@@H]1CN(C(=O)C(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)C[C@H](CO)O1	579766750	XDSQQSGLQJCISL-KBRIMQKVSA-N	400.435	-0.222	30	20	HBED	
C[C@H]1C[C@@H](NC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C(=O)N1c1cnn(C)c1	589438949	XSHNYLLOJRORFN-BLLLJJGKSA-N	416.463	-0.120	30	20	HBED	
CCn1cc(-n2c(=C(C#N)C(=O)NC3CC3)sc(=Cc3cnn(C)c3)c2=O)cn1	726180888	WQDHLOXREZKUSM-UHFFFAOYSA-N	409.475	-0.369	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1	733149840	UKYIXMBSBNEULZ-UHFFFAOYSA-N	418.475	-0.885	30	20	HBED	
C[C@@H]1C[C@@H](NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C(=O)N1c1cnn(C)c1	742914685	YKOYUVKBTUFQST-BXUZGUMPSA-N	416.463	-0.231	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)n3ncc(C#N)c3N)c2)CC1	746888844	KKZDHCORXHYHNQ-UHFFFAOYSA-N	402.436	-0.122	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc(OC)c(C(=O)OC)c2)CC1	747277094	GVKUJNASNFRUGQ-UHFFFAOYSA-N	423.491	-0.072	30	20	HBED	
Cc1cccc(CNC(=O)[C@H](C#N)C(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c1	786552441	MPUHVIWIHAXWEH-CQSZACIVSA-N	408.418	-0.233	30	20	HBED	
COCCn1c(=C(C#N)C(=O)NCc2ccco2)sc(=Cc2ccnn2C)c1=O	914564915	LTTNATBNJAEUHV-UHFFFAOYSA-N	413.459	-0.298	30	20	HBED	
CO[C@]1(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCO[C@H](C#N)C2)CCOC1	1315273667	WKMVHVHSWWPPDT-IOASZLSFSA-N	414.488	-0.577	30	20	HBED	
N#Cc1ccc(N2C[C@@H](C(=O)N3CCN(CCS(N)(=O)=O)CC3)CC2=O)cc1	1322305474	YFKXJOXLADAWCV-HNNXBMFYSA-N	405.480	-0.656	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)Cn1cnnn1)C2	1779332356	HECXVCMMYLBQGC-QMTMVMCOSA-N	406.487	-0.240	30	20	HBED	
N#CC1(C(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)CN(CCO)CCO)C2)CC1	1781836952	LTJYGSZNHYRTPB-OXQOHEQNSA-N	408.499	-0.909	30	20	HBED	
CC(C)[C@@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1C(=O)C=CC1=O)C2	1793380149	JHRIBQIEBQWHFR-JGTCGTHISA-N	409.508	-0.155	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CC(F)(F)C(=O)O)C2	1795598632	OPGGIVGUZXGNGQ-DABQJJPHSA-N	416.425	-0.032	30	20	HBED	
Cc1noc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C(C)(C)NCCC#N)C3)n1	1795815665	MEMZGRICGZFTKQ-XOIINTDNSA-N	404.471	-0.208	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1CCOC1=O	1797165225	PLOCFCHYRNERKH-KQORHLAWSA-N	420.466	-0.723	30	20	HBED	
Cn1cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)c(C(F)(F)F)n1	1798113570	NCUABLDAXIZWRB-WDAIWFPHSA-N	414.340	-0.270	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](O)N1CCOCC1	1798489648	BGKNDVTYHQGZJD-UPCXKMGSSA-N	407.515	-0.253	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1CCN(C(=O)[C@@H](N)CN)[C@H]1c1cccnc1	1802482628	MVUUMOHUZNFHRD-GRNXDFJHSA-N	400.483	-0.768	30	20	HBED	
N#CCCC(=O)NC[C@@H]1CCN(C(=O)c2cc(=O)n3[nH]nnc3n2)[C@@H]1c1cccnc1	1806861926	GCKRGFIJIPRCMB-SUMWQHHRSA-N	421.421	-0.169	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)CCN2C(=O)C=CC2=O)[C@@H]1c1cccnc1	1812873588	MNBUPROFMDQRMU-YCRPNKLZSA-N	424.413	-0.510	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)CCN4C(=O)C=CC4=O)C3)C2)C1	1829664009	SVAGARNJHFBBEA-NRFANRHFSA-N	417.462	-0.276	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)N(C)C)C2)C1	1831484550	ZOJPOMIHWNJREX-YJBOKZPZSA-N	416.544	-0.332	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C[C@@H](NC)C(=O)O)CCO2	1835752782	VIHFTYSSYBYAHB-RDTXWAMCSA-N	415.512	-0.575	30	20	HBED	
NC[C@H](N)C(=O)N1CCC(N2CCC(NC(=O)C/N=C/c3ccco3)CC2)CC1	1835779105	PANHHNGCGREJDH-XNQWGTPPSA-N	404.515	-0.444	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCn3cncn3)CCO2)C1	1840358216	WDNISWXUVRBCHA-OXQOHEQNSA-N	421.498	-0.302	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)N2CC(Oc3ccc(C#N)cc3)C2)n(C)c1=O	461742703	MCHPHHOJXJKKAE-UHFFFAOYSA-N	408.418	-0.015	30	20	HBED	
N#C[C@H]1N(C(=O)CNS(=O)(=O)c2c[nH]c(C(N)=O)c2)CCC[C@]12CCCCO2	468638109	NBKWTLVYUYWVJL-RHSMWYFYSA-N	409.468	-0.154	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1cnn(C)c1	471055280	GUGMEEFNOKMIIG-JEBQAFNWSA-N	424.465	-0.283	30	20	HBED	
COCCCN(C)CCNC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1	509710222	CKNLMWGYFANOHP-UHFFFAOYSA-N	405.503	-0.667	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCC3([S@@](C)=O)CCC3)CC2)c1C#N	516119111	KSISTWXLMABVPL-MUUNZHRXSA-N	406.512	-0.334	30	20	HBED	
N#C[C@@H]1CN(CC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)CCO1	520698432	OOGJZYGADNHBBC-QAPCUYQASA-N	400.435	-0.278	30	20	HBED	
C=C(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1	559006462	SQQNDGANPKXUGP-QWHCGFSZSA-N	420.561	-0.066	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NC[C@H](C)CN3CCOCC3)CC2)c1C#N	580226383	ZNBSTUFAJYVKAK-HNNXBMFYSA-N	417.514	-0.667	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)NCCCN2CCC[C@@H](C(N)=O)C2)c1	581281185	WQNIELKJVOJHMD-OAHLLOKOSA-N	407.496	-0.460	30	20	HBED	
CN(C)C(=O)Cn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2ccc(F)cc2)c1=O	604270068	CRSKOYSWGIEYBH-UHFFFAOYSA-N	414.462	-0.081	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cnn(CC)c2)c(=O)n1CC(=O)N(C)C	732563164	SOPIFSDWFJZGDB-UHFFFAOYSA-N	414.491	-0.980	30	20	HBED	
C#CCN1CCC(C(=O)OCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)CC1	772109710	HNVICLYTJYSZPI-KRWDZBQOSA-N	411.524	-0.794	30	20	HBED	
C#CC[C@H](CO)NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	816669025	FHQHYNXMXVNPGT-MRXNPFEDSA-N	407.492	-0.200	30	20	HBED	
CN(C(=O)CC/N=C1/NS(=O)(=O)c2ccccc21)[C@H]1CCN(S(C)(=O)=O)C1	816816594	BMJHGWHHWKKUKQ-LBPRGKRZSA-N	414.509	-0.393	30	20	HBED	
O=C(CN1C[C@@H](O)[C@H](NC(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)C1)NCC#Cc1ccccc1	1194824266	GJGQXZHKCZDMLI-GVNFOSLFSA-N	409.486	-0.261	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN(C(=O)N3CCOCC3)CC2)CC1	1337198659	QAASJJBMWAHYKK-SFHVURJKSA-N	406.531	-0.251	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1C[C@]1(O)CCSC1	1360715940	YHGNGTOEEYTZNQ-YWPYICTPSA-N	416.529	-0.515	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)c3cc[n+]([O-])cc3)C2)C1	1779881068	BHTRNINOMIEIIO-HZQHCPKGSA-N	400.435	-0.378	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNC(=O)c1cccnc1)C2	1793340321	FCVHGYHOVDKLFZ-RMRDIRSESA-N	414.462	-0.561	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNC(=O)c1ccco1)C2	1793342820	UJFDPIWHMUCGDO-AFIMGQEJSA-N	403.435	-0.363	30	20	HBED	
CN(C)C(=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1n[nH]c3ccc(C#N)cc13)C2	1795465151	YRZWRCZTLXDGCR-YWVIFJGQSA-N	410.434	-0.274	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1O)C2	1800452349	GMKXCPWVWAGHBP-IWSXDTNSSA-N	421.494	-0.173	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3csnn3)C2)C1	1829762718	ORBJZZPSMZRHBU-DDKKJVIOSA-N	421.479	-0.534	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)Cn4ccnn4)C3)C2)cc1	1829902363	NYZBFXJCCYLIQN-NRFANRHFSA-N	424.461	-0.151	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)NC(=O)CC)C2)C1	1831388820	YBOJWVCSUJMTJP-JXXFODFXSA-N	409.483	-0.604	30	20	HBED	
N#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CCNC(=O)c3ccc[nH]3)C2)C1	1835354997	NVNIILFYMJUWIA-HXUWFJFHSA-N	417.466	-0.105	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCNC3=N)CCO2)C1	1835632580	ZLHJYQMPUJWMCU-QAPCUYQASA-N	413.544	-0.763	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3c[nH]c(=O)cn3)CCO2)C1	1838640564	IECAMFKZPZONRI-KUHUBIRLSA-N	421.454	-0.359	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CCc3ccc(O)nn3)CCO2)C1	1839651420	DCABUCXQPYEQLT-ACJLOTCBSA-N	410.496	-0.111	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(F)(F)c1ccco1)CCO2	1839691318	LJTPZZPKQFXTLN-QGZVFWFLSA-N	412.345	-0.084	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1840042381	RRIHZDADVCEZMI-BAVOWHKFSA-N	423.422	-0.940	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CCOC[C@]3(CN(C(=O)CNC(N)=O)CCO3)C2)c1	1840921361	UHHLCTCFDATJEI-IBGZPJMESA-N	419.413	-0.564	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)N1CCN([C@H](C)C(=O)N2CCCC2)CC1	409500518	KDBJLNFHQPQUQE-MRXNPFEDSA-N	401.533	-0.278	30	20	HBED	
Cc1noc(C)c1S(=O)(=O)N1CCN(S(=O)(=O)N2CCO[C@@H](C#N)C2)CC1	409544292	JSHAQNIQURSCHF-ZDUSSCGKSA-N	419.485	-0.933	30	20	HBED	
N#CCC1(CNC(=O)C(=O)Nc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)CC1	430352705	BFMREXMBYMCZFX-UHFFFAOYSA-N	419.463	-0.444	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN(C)C[C@@H](O)CN3CCOCC3)CC2)o1	434991994	RUGOPZHNIFZOFP-MRXNPFEDSA-N	406.487	-0.872	30	20	HBED	
Cn1cc(N2CC[C@@H](NC(=O)C(=O)N3CCN(c4ncccc4C#N)CC3)C2=O)cn1	504584087	GOBCXDPETRKQAZ-MRXNPFEDSA-N	422.449	-0.743	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccc3ncccc3c2)c(=O)n1CC(N)=O	608911526	HYMBDUKXEREYQR-UHFFFAOYSA-N	421.482	-0.029	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NC1CC(NS(C)(=O)=O)C1	619835866	CSPDDDNKDOHCMA-UHFFFAOYSA-N	417.451	-0.418	30	20	HBED	
CCn1cc(C=c2sc(=C(C#N)C(=O)NC)n(-c3ccc(C(N)=O)cc3)c2=O)cn1	732563398	XIFLFKOGODMEBR-UHFFFAOYSA-N	422.470	-0.537	30	20	HBED	
C#CCN1CCN(C(=O)CN2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CC1	748814325	ZPINZHMBCGKYIV-UHFFFAOYSA-N	415.519	-0.470	30	20	HBED	
Cn1cc(C=c2sc(=C(C#N)C(=O)N3CCCC3)n(C[C@H]3CCOC3)c2=O)cn1	749861870	MDTMKXAKTPVCBS-CQSZACIVSA-N	413.503	-0.195	30	20	HBED	
Cn1c(=O)nc(O)c2nc(CCC(=O)NS(=O)(=O)c3cccc(F)c3C#N)[nH]c21	781596079	SINJBJXSYOOXRQ-UHFFFAOYSA-N	420.382	-0.189	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)NCc2cnn(C)n2)cc1	807440882	ZKKOUKNJBXKRAT-JCMHNJIXSA-N	419.467	-0.117	30	20	HBED	
Cn1cc(S(=O)(=O)NN=CC2(CNC(=O)OC(C)(C)C)CC2)c(=O)n(C)c1=O	807978970	KAUWUYSAPKFUEX-UHFFFAOYSA-N	415.472	-0.347	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H](C)[C@@H]2CCCN(C(=O)OC)C2)CC1	808032667	ZMNWWVQWOWSUKW-JKSUJKDBSA-N	423.514	-0.584	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)NCC(=O)NC2CC2)c1	918250435	SHKNBIGCRLKKDO-JCMHNJIXSA-N	421.479	-0.167	30	20	HBED	
CCn1cc(C=c2sc(=C(C#N)C(=O)[C@H]3CCCOC3)n(CC(N)=O)c2=O)cn1	1321540026	JKVRMELFAXVKMJ-ZDUSSCGKSA-N	415.475	-0.890	30	20	HBED	
N#CC1(C(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)[C@@H](O)N3CCOCC3)C2)CC1	1779413084	JGNXMDDLQIAEOG-WRWLIDTKSA-N	406.483	-0.545	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)c3nccnc3C(N)=O)C2)C1	1779878196	RIRDRSNSTGMGPL-ZUOKHONESA-N	417.466	-0.408	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)c3cc4cccnc4nc3O)C2)C1	1782268101	TZJOJMBWEZLRNM-HXUWFJFHSA-N	410.386	-0.133	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3ccncc3=O)C[C@@H]21	1784483155	MBWHVTUDLQBBEZ-QAETUUGQSA-N	402.451	-0.739	30	20	HBED	
C#CCCC(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H](Cc1cnc[nH]1)NC(C)=O)CCO2	1785427392	PIRKIWFESFZRRR-YLJYHZDGSA-N	401.467	-0.300	30	20	HBED	
O=C(O)C#CC(=O)Nc1ccc(C2(NC(=O)c3cc(=O)n4[nH]nnc4n3)CCC2)cc1	1791444704	MBBGPOKPWLWMOC-UHFFFAOYSA-N	421.373	-0.352	30	20	HBED	
CCS(=O)(=O)CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1793317155	ZEPLUJVLBCUNBL-MIFYACCESA-N	414.528	-0.707	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cncc(O)c1	1800807192	JTWDQTUQRLQRIS-KQORHLAWSA-N	400.435	-0.151	30	20	HBED	
Cc1cn(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C2(C#N)CCC2)c(=O)nc1O	1801983111	YKXMOLRBQLQWNW-MIFYACCESA-N	415.450	-0.459	30	20	HBED	
O=C(O)C#CC(=O)N1CCC([C@H]2CCCCN2C(=O)[C@H](O)N2CCOCC2)CC1	1828974445	SJSBJWHXLPRJCY-APWZRJJASA-N	407.467	-0.655	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)C3CC(=O)C3)C2)C1	1829773893	YUKRAJGEFICTCO-XQQSMPNESA-N	405.451	-0.720	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](N)Cc3cccnc3)C2)C1	1830056680	MQDJRQJNRFPKIB-UWJYYQICSA-N	415.494	-0.042	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](O)C(C)(C)C)CCO2	1830617651	QHBZTLVWRMNWRE-GHEZXOPTSA-N	423.510	-0.292	30	20	HBED	
CN[C@H](CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](S)C(C)C)CCO2)C(=O)O	1831486692	DPPNVEVWTUQNRJ-SIIHOXLZSA-N	417.528	-0.540	30	20	HBED	
CN[C@H](CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](S)C(C)C)CCO2)C(=O)O	1831486693	DPPNVEVWTUQNRJ-XUWXXGDYSA-N	417.528	-0.540	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)c3cccnc3C(N)=O)CCO2)C1	1833316008	MORDYJVYSSXOLG-KZULUSFZSA-N	408.480	-0.431	30	20	HBED	
Cc1nn(C)c(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1F	1833709083	PKHAFWSFFIFHCZ-GOSISDBHSA-N	408.386	-0.974	30	20	HBED	
CC[C@H](NC)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1835911830	KMJSTAKQCNFEKJ-FXDLTUPKSA-N	409.531	-0.088	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C(F)(F)F)CC1)CCO2	1836723545	OXTYXNBWGPUUPC-HNNXBMFYSA-N	404.341	-0.127	30	20	HBED	
N=C(N)NCC(=O)N1CCC(OC2CCN(C(=O)/C=N/N3CCCCC3)CC2)CC1	1837843873	UBVFUUREPMPVLN-BUVRLJJBSA-N	421.546	-0.060	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnc(O)[nH]3)CCO2)C1	1838067809	HSSNCKJOOHQKBZ-IFXJQAMLSA-N	408.455	-0.242	30	20	HBED	
CCOc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)nn1	1838832018	BNVGKFKSMOATDP-IBGZPJMESA-N	418.406	-0.967	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3[nH]nnc3C)C2)C1	1839224128	FDNUQFSTEYYXNY-KSSFIOAISA-N	408.459	-0.016	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CCCO3)CCO2)C1	1840013146	BKORXFBPJGVFQB-OXJNMPFZSA-N	408.499	-0.096	30	20	HBED	
COc1ncc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1F	1840041052	MTNOCRDHZPHAOI-LJQANCHMSA-N	421.381	-0.613	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)Cc3ccccc3F)C2)C1	1840041450	MZERBOKSHPMBPU-HXUWFJFHSA-N	404.394	-0.087	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC[C@H](N4CCNC4=O)C3)CC2)o1	139029139	GTBRFRBIQDJWJI-HNNXBMFYSA-N	401.471	-0.007	30	20	HBED	
Cc1noc(C)c1S(=O)(=O)N1CCN(S(=O)(=O)N(C)C[C@H](C)C#N)CC1	409546673	XBXBZPTUPGIIOG-LLVKDONJSA-N	405.502	-0.066	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@]3(C#N)CCOC3)c2)CC1	478628794	ADMUQUHQONBPLY-SFHVURJKSA-N	406.464	-0.048	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(F)c(C#N)c1)C(=O)NC[C@@H]1CCS(=O)(=O)C1	488674050	ZORXDSPVOHMLKB-QWRGUYRKSA-N	403.457	-0.085	30	20	HBED	
N#Cc1cc(Cl)ccc1-n1ccc(NC(=O)C(=O)NCCN2CCNC(=O)C2)n1	542989891	VWEAJVCZQWGOLN-UHFFFAOYSA-N	415.841	-0.116	30	20	HBED	
Cn1c(=O)c2ccn(CC(=O)N3CCN(c4cnccc4C#N)CC3)c2n(C)c1=O	557747570	WXIFWTIIIBOVBS-UHFFFAOYSA-N	407.434	-0.346	30	20	HBED	
N#CCN1CCC(NC(=O)C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)CC1	588126156	BXDIVJYWPAJKPL-UHFFFAOYSA-N	404.515	-0.753	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC2CCN(CC(F)F)CC2)CC1	671909599	VHAGCAOLXFMSNO-UHFFFAOYSA-N	401.458	-0.722	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)NCC(=O)OCC(=O)NC(=O)NCC(F)(F)F	729540129	QKRPBDQMEQDPNW-UHFFFAOYSA-N	422.341	-0.232	30	20	HBED	
C[C@H](CC(=O)N1CCN(S(C)(=O)=O)CC1)/N=C1/NS(=O)(=O)c2ccccc21	742500951	SXGYTIKUSKGJSG-GFCCVEGCSA-N	414.509	-0.393	30	20	HBED	
C[C@@H]1C[C@H](NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C(=O)N1c1cnn(C)c1	742914686	YKOYUVKBTUFQST-RISCZKNCSA-N	416.463	-0.231	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)NC[C@]2(O)CCOC2)c1	755089939	PMDQJBMFZOBKJC-AFDUHFSSSA-N	424.479	-0.295	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(C)cn2)c(=O)n1CC(=O)N(C)C	761840668	LOMOEQBBVLYCPE-UHFFFAOYSA-N	411.487	-0.493	30	20	HBED	
C=CCS(=O)(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	764782841	RLDIINBPOXJYAK-UHFFFAOYSA-N	401.510	-0.067	30	20	HBED	
COCCn1c(-c2ccc(C#N)cc2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1	802444977	FXAYPEWZHCWISS-UHFFFAOYSA-N	422.453	-0.202	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NCc1cccc(C(=O)NCCN(C)C)c1)[C@@H]1CCCO1	803660202	ZIOAIUNBLWRZCA-ROUUACIJSA-N	400.479	-0.109	30	20	HBED	
C#CCNC(=O)C1CCN(S(=O)(=O)c2cnc3c(c2)c(O)nc(=O)n3C)CC1	1325231917	DCGJGVDUEICWET-UHFFFAOYSA-N	405.436	-0.816	30	20	HBED	
Cn1cc(-c2nnc(N3CCN(C4CC4)[C@@H](C#N)C3)n2CCS(C)(=O)=O)cn1	1618396954	KBBOOPAINXIYPA-HNNXBMFYSA-N	404.500	-0.100	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)Cn1cnnn1)C2	1780801909	CJTXHTPBVCLGLT-IIDMSEBBSA-N	407.475	-0.012	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@]2(CN(C(=O)C[C@H]3NC(=O)NC3=O)CCO2)C1	1781392133	ZQWFSCROOSALHQ-VFVRVIDISA-N	409.443	-0.785	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CC[C@]2(CN(C(=O)/C=N/O[C@@H]3CCCCO3)CCO2)C1	1783176488	WIHMVHBXXWUAEW-YWLLBTAJSA-N	410.471	-0.130	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cccnc3C(N)=O)C[C@@H]21	1784478770	IXKILBLYARPGBL-OTRWWLKZSA-N	414.462	-0.188	30	20	HBED	
COc1ccc(CC(=O)N2CCO[C@]3(CCN(C(=O)CNC(N)=O)C3)C2)c(C#N)c1	1785630403	FHMGMNIQIDSWEE-FQEVSTJZSA-N	415.450	-0.392	30	20	HBED	
CNC(=O)CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC3(O)CCCCC3)[C@H]2C1	1788631791	XIVMDEGTUUWCDR-ULQDDVLXSA-N	405.495	-0.199	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1ccnc1C)C2	1792489969	CBPPWJKBQCXCOP-DFVPARBNSA-N	401.467	-0.360	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCNC(=O)C1)C2	1795602308	HGWNSYXWWYEFDT-MPTYRVRUSA-N	405.499	-0.616	30	20	HBED	
CS(=O)(=O)CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1(O)CCCCC1	1797781567	QOPVTJDEXWIVBD-JLVBRIDZSA-N	412.508	-0.681	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nccnc1C(N)=O	1798356494	OLWOQJDCHSCLLJ-XJFOESAGSA-N	417.466	-0.648	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCN(C)CC1)C2	1799394860	YKKFJBZOWAXPJU-BMFAXAFESA-N	409.531	-0.376	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CC3(F)F)C2)C1	1829770243	GKCAODQPTDTOQY-QHFJSOCWSA-N	413.421	-0.044	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1831411318	OIOROTPRHZXBSY-HXUWFJFHSA-N	420.466	-0.177	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)[C@@H]3C[C@H](O)CN3)CC2)CC1	1833467217	NLNRYVHXJDHCBD-SNRMKQJTSA-N	406.527	-0.681	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)S)C2)C1	1837384968	MTUVMNXLEJFOFH-PBFPGSCMSA-N	402.517	-0.531	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cc(CO)on4)C3)C2)c1	1838738005	KUBSCARUGXFBQK-LJQANCHMSA-N	415.406	-0.250	30	20	HBED	
CC(=O)NCC(=O)N1CCO[C@@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1839859376	GTQDIWDMPMHSFX-MVHAPSEQSA-N	406.439	-0.709	30	20	HBED	
Cn1c(N2CCN(CC(=O)Nc3ccccc3F)CC2)c(C#N)c(=O)n(C)c1=O	301821675	GVMYIJDUBOABFS-UHFFFAOYSA-N	400.414	-0.145	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(OCCOC)nc2)CC1	491236172	MIPHHNJDHQWZRU-UHFFFAOYSA-N	405.455	-0.508	30	20	HBED	
CNC(=O)[C@H]1CN(C(=O)C(=O)Nc2ccn(-c3cccc(F)c3C#N)n2)CCO1	543825219	QUXXIUMZDDKZSF-CQSZACIVSA-N	400.370	-0.205	30	20	HBED	
COc1ccc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CC(N)=O)c2=O)cc1C#N	575847045	KZSGPBQAJIQYAG-UHFFFAOYSA-N	423.454	-0.943	30	20	HBED	
C[C@H](NC(=O)C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1)[C@H]1CN(C)CCO1	589138891	JJCSMIBCOBHOCK-XJKSGUPXSA-N	416.482	-0.092	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2CC)c(=O)n1CC(=O)N(C)C	611078591	OKJQJAPAQXIKSJ-UHFFFAOYSA-N	416.507	-0.756	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCCNC(=O)C2)cc1	726856886	IZBXZQWECZTCAI-QNGOZBTKSA-N	421.479	-0.214	30	20	HBED	
Cn1c(=O)c2c(ncn2CCOC(=O)CNC(=O)c2ccc(C#N)cc2)n(C)c1=O	727010957	SEWJQGSHHAYPJQ-UHFFFAOYSA-N	410.390	-0.721	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)N2CCN(c3ccccc3F)CC2)CC1	728570685	KPAKSHMRIHLPSX-UHFFFAOYSA-N	401.486	-0.159	30	20	HBED	
Cc1cc(C=c2sc(=C(C#N)C#N)n(CCNS(C)(=O)=O)c2=O)cnc1Cl	760378818	NWXMMEDNWIREES-UHFFFAOYSA-N	423.907	-0.158	30	20	HBED	
COC(=O)COc1ccc(C(C)=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1	771891980	WCARCLZJSUNFKW-UHFFFAOYSA-N	424.435	-0.662	30	20	HBED	
NC(=O)CN1CCC[C@@H](NC(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)C1	1116058783	WLQDSYFMEFDSQI-CYBMUJFWSA-N	407.496	-0.429	30	20	HBED	
Cc1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1CCNS(=O)(=O)Cc1ccon1	1742835878	RVGJSVJIZHJZTQ-MRXNPFEDSA-N	420.499	-0.129	30	20	HBED	
CN1CCN(CC(=O)N2CCO[C@@]3(CCN(C(=O)c4cc(C#N)c[nH]4)C3)C2)CC1	1780335539	YNERSIHVBNADCD-FQEVSTJZSA-N	400.483	-0.423	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)CSCC(=O)O)C2)C1	1783951531	CANULMSBXMCYHS-JXCVUKRWSA-N	411.480	-0.508	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3C(=O)CNC3=O)[C@H]2C1	1784950480	PYVFJAFYERDIHS-AJNGGQMLSA-N	408.455	-0.891	30	20	HBED	
N=C1NCCN1CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C/N=C/c3ccco3)[C@H]2C1	1788678228	SJDQXAQZOBMEHB-MLHPTJDYSA-N	416.482	-0.482	30	20	HBED	
Cc1cn(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)[C@H](C)S)[C@H]3C2)c(=O)nc1O	1791266310	QYFQAWLQWHLSBF-XUXIUFHCSA-N	410.496	-0.445	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nc3ccccn3n1)C2	1792488789	UNMZCIICJXMRLO-GZHYHUHOSA-N	424.461	-0.209	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)Nc1cnccn1)C2	1793343939	BWMXXXWRSVSHTI-RIUYPTKQSA-N	401.467	-0.095	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc(C#N)cc1	1798922392	PZKNTIUQQRNHIX-FCGDIQPGSA-N	414.462	-0.087	30	20	HBED	
C[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1cn2c(nc1=O)SCC2	1799074822	WHECJGMDPPUSLO-DNVSUFBTSA-N	424.548	-0.201	30	20	HBED	
NC[C@H](N)C(=O)N1CC[C@@H](CNC(=O)/C=N/N2CCCCC2)[C@@H]1c1cccnc1	1810284467	OUKAJFYCBAEJFW-QECDCCOMSA-N	401.515	-0.155	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(F)F)C2)C1	1829765452	XEZHQOWNLYMPIX-XDXAGZTOSA-N	401.410	-0.044	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cc[nH]n3)C2)C1	1829771887	ZJAXDJYQLNXJBF-HZQHCPKGSA-N	417.466	-0.733	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C(=O)OC)CC3)C2)C1	1831402237	RFTMMQXDXJUUJQ-BEFAXECRSA-N	408.451	-0.566	30	20	HBED	
CCC(=O)N[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1833423126	ZFRIMENCTMUUMU-CQSZACIVSA-N	406.483	-0.439	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835338518	JSCVVBVGKNCKRN-RDTXWAMCSA-N	413.496	-0.573	30	20	HBED	
Cn1c(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)cccc1=O	1835341130	PPJBFWBZKWSCGR-HXUWFJFHSA-N	400.435	-0.241	30	20	HBED	
C=CCC(CC=C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3cnnn3)CCO2)C1	1836141911	HSCMAWDEGJRGRT-LJQANCHMSA-N	404.471	-0.102	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCOC[C@@]2(C1)CN(C(=O)c1c[nH]c(=O)cn1)CCO2	1838634541	PGJYVRFYPREFJU-JOCHJYFZSA-N	422.441	-0.108	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)CSC(=N)N)C3)C2)c1	1838734795	LIAPVWKQMDYQCZ-KRWDZBQOSA-N	406.468	-0.417	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)n1ccnn1)CCO2	1839705329	DCEHLDNZOPDZFQ-MDZRGWNJSA-N	405.455	-0.666	30	20	HBED	
CN(C)c1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1	1840042996	AYASEUHDRKLNKT-OAQYLSRUSA-N	415.446	-0.089	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C(=O)c3cccn3C)CCO2)C1	1840481270	MRQBSSMCAPDTLW-HRAATJIYSA-N	417.462	-0.298	30	20	HBED	
O=C(CN(CCO)CCO)N1CC2(CCCN2C(=O)/C=N/O[C@H]2CCCCO2)C1	1844302738	LAYYBRXDQFPXQL-TYJAPOHBSA-N	412.487	-0.995	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCCC12CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1844385320	OJHKSGUKGHRRSK-ZOSAASJSSA-N	410.471	-0.130	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3cc(C#N)ccn3)CC2)n(C)c1=O	30936713	BLIFYEDZHUZXSS-UHFFFAOYSA-N	408.422	-0.951	30	20	HBED	
C[C@@H](CNC(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2Cl)n1)S(N)(=O)=O	442348408	JTWGVQIKDAYKTF-VIFPVBQESA-N	410.843	0.129	30	20	HBED	
C=CCN1CC[C@H](N2CCN([C@H]3CCN(CC=C)C3=O)[C@@H](C(=O)N(C)C)C2)C1=O	499552662	MPJILENYDYCCSY-OKZBNKHCSA-N	403.527	-0.365	30	20	HBED	
CN(C(=O)Cn1cnc(C#N)n1)[C@@H]1CCCC[C@H]1N(C)C(=O)Cn1cnc(C#N)n1	540481986	URUQTAABIJOQQQ-ZIAGYGMSSA-N	410.442	-0.459	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)NCCN2CCN(c3ncccn3)CC2)CC1	556194342	ROBVERHCSMAKLF-UHFFFAOYSA-N	401.515	-0.519	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCC[C@H](C(=O)NC(C)C)C2)CC1	557374754	NFFOWIIOPLAYDT-DLBZAZTESA-N	421.542	-0.368	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCOc2ccccc2OC)CC1	559369737	GHAJQHVCGVOGQX-UHFFFAOYSA-N	404.467	-0.363	30	20	HBED	
N#Cc1ccc(CN2C(=O)CN(CN3CCN(C(=O)C(=O)NC4CC4)CC3)C2=O)cc1	726585783	NWVHFKSFXKAJNS-UHFFFAOYSA-N	424.461	-0.297	30	20	HBED	
C#CCCN1CCN(C(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)CC1	749658648	RAIBHKNLFWVWLL-UHFFFAOYSA-N	406.508	-0.048	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(C(=O)CN2CCN(S(C)(=O)=O)CC2)[C@H](C#N)C1	759475652	VWOPQXFNCMLLAV-CQSZACIVSA-N	415.516	-0.465	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NCC(=O)Nc2ccccc2CC)CC1	761039046	TYFSGSICAXXJPC-UHFFFAOYSA-N	421.523	-0.611	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)s2)c(=O)n1CCOC	763300842	MPLKEJLIFJOAKF-UHFFFAOYSA-N	423.516	-0.108	30	20	HBED	
CCOC(=O)C(=O)N1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	765568160	MIYRWSJKUACXOB-CYBMUJFWSA-N	422.463	-0.541	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NC)sc(=Cc2cnn(CC(F)F)c2)c1=O	814250691	WCSOGMZYHHBFFW-UHFFFAOYSA-N	411.434	-0.343	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)c1cn(CC(N)=O)nn1	1003089630	MWQJKRPCGUCZFG-KPHDYIETSA-N	402.455	-0.394	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)CC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	1319760734	TYTFNAIGPUNWFE-AWEZNQCLSA-N	423.543	-0.941	30	20	HBED	
COCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@](F)(C#N)C1	1698068458	JEBDSEVPKCNSDZ-SWLSCSKDSA-N	402.452	-0.301	30	20	HBED	
COc1ccc(CCC(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)cn1	1783557321	KOPWPIZZQKAONF-HXUWFJFHSA-N	401.419	-0.059	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(CCN(C(=O)[C@H]3CCNC(=O)C3)C2)C1	1784035109	PZDDMVYBKUMXFD-YWZLYKJASA-N	405.499	-0.376	30	20	HBED	
Cc1cc(C)n2ncc(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)C#CC(=O)O)C4)c2n1	1796921643	FJZKTDBPJCEVBJ-ZSBFGKGUSA-N	411.418	-0.363	30	20	HBED	
O=C(C/N=C/c1ccco1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H](O)N1CCOCC1	1798490017	JOAWRNZGRXDDNR-YGRULCOQSA-N	404.467	-0.013	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3nc[nH]c3[N+](=O)[O-])C2)C1	1830056494	BISIVPODCCNPAB-QGZVFWFLSA-N	406.399	-0.062	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)COCCOC)C2)C1	1831424085	CRCVQYXHGVESQQ-VQIMIIECSA-N	400.472	-0.303	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cn[nH]c3)C2)C1	1835677142	JAWXGQJUPNFCJQ-LJQANCHMSA-N	404.471	-0.238	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(OC)OC)C2)C1	1837393134	LDSGANYAYHOZGE-IFXJQAMLSA-N	400.472	-0.365	30	20	HBED	
Cn1nncc1C(=O)N1CCOC[C@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837561452	LWBADQXZPLONMT-SVRLSDIQSA-N	416.438	-0.403	30	20	HBED	
O=C(O)c1cnncc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1837943463	JKBOBSRXUXLRJR-HXUWFJFHSA-N	414.418	-0.342	30	20	HBED	
C=C(C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1C[C@H](O)CN1)CCO2)C(F)(F)F	1839079679	ILZBOZMTFFIIIG-HEHGZKQESA-N	407.389	-0.716	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C(=C)CC(=O)OCC)CCO2)C1	1839173348	LHZSMEPHJKYHRV-DYESRHJHSA-N	422.478	-0.010	30	20	HBED	
CC(=O)NCC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(C#N)cc3)C2)C1	1839860507	YUONSAKFWMXXBP-HXUWFJFHSA-N	400.435	-0.236	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H]3CNC(=O)C3)CCO2)C1	1839873406	WCALNOMQWNPKDW-CLCXKQKWSA-N	410.471	-0.620	30	20	HBED	
Cn1c(=C(C#N)C(=O)N2CCS(=O)(=O)CC2)sc(=Cc2cccs2)c1=O	488114738	FGYOHNQRZAHJJR-UHFFFAOYSA-N	409.514	-0.732	30	20	HBED	
CNS(=O)(=O)[C@H]1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)C1	533542785	GSZVTIWGHGVALR-FZMZJTMJSA-N	400.482	-0.625	30	20	HBED	
C[C@H](CN1CCCC1=O)NC(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	556986522	QFZUOBMTUKBLHU-RHSMWYFYSA-N	411.462	-0.098	30	20	HBED	
CCN(CCC#N)S(=O)(=O)NCC(C)CNS(=O)(=O)N(CC)CCC#N	581441799	CNZWTGCSYHFFIF-UHFFFAOYSA-N	408.550	-0.238	30	20	HBED	
Cc1cc(NC(=O)N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)nn1CCC#N	615539969	CEXDVAFYPCDNOU-UHFFFAOYSA-N	401.431	-0.401	30	20	HBED	
C=CCN(C(=O)Nc1cnn(CC(=O)N2CCOCC2)c1)[C@@H]1CCS(=O)(=O)C1	678893933	RWOYGJCKDUYLPT-OAHLLOKOSA-N	411.484	-0.051	30	20	HBED	
C#CCN1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)CC1	746495302	YULODNYGVRNUIH-UHFFFAOYSA-N	420.535	-0.221	30	20	HBED	
C[C@@H](CC(=O)NC1CC(NS(C)(=O)=O)C1)/N=C1/NS(=O)(=O)c2ccccc21	801457082	JELSCKCQRXYASF-UNXYVOJBSA-N	414.509	-0.300	30	20	HBED	
CN(C)C(=O)Cn1c(-c2cccc(C#N)c2)nnc1N(C)CCNS(C)(=O)=O	1503371703	MIZBRPFKOZPAFC-UHFFFAOYSA-N	405.484	-0.110	30	20	HBED	
N#Cc1cn(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(=O)nc1O	1623940193	OGMFRZDHUGHRDW-UHFFFAOYSA-N	403.420	-0.646	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)c3cc(=O)nc4sccn34)C2)C1	1779956160	UEAWJGDMWCQNMZ-GOSISDBHSA-N	416.415	-0.713	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@@]2(CN(C(=O)CN(C)C(=O)C(=O)O)CCO2)C1	1781398236	NPEGOBWWBXVWBQ-FZKQIMNGSA-N	412.443	-0.840	30	20	HBED	
CN(C)c1cncc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)c1	1785558133	VFMMGBOUVUNEGQ-JQFCIGGWSA-N	400.435	-0.171	30	20	HBED	
C=C(C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCNC3=N)[C@H]2C1)C(F)(F)F	1786845157	REJWOGHEBLFAFA-AVGNSLFASA-N	403.405	-0.075	30	20	HBED	
C=C(C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CC(=O)NC3=O)C[C@@H]21)C(F)(F)F	1790880710	NILSBLIZUDRDBW-SRVKXCTJSA-N	418.372	-0.364	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc[n+]([O-])c1)C2	1792484179	GLCQTICSHPLNCK-GRWXGSDCSA-N	400.435	-0.618	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc3n(n1)CCCO3)C2	1793344239	KHQJWKZRKRKCFG-ZXFNITATSA-N	402.451	-0.093	30	20	HBED	
CS(=O)(=O)CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1ccc(C#N)cc1)C2	1795357018	AJVCOVNYCMWREN-HGKCTWBKSA-N	405.476	-0.265	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@H]1NC(=O)NC1=O)C2	1797645197	VNMPUSPFNVHMBA-JRBZFYFNSA-N	404.467	-0.058	30	20	HBED	
COc1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@H](C)NC=O)c(C#N)c1	1799287057	DDSMZYXUVJSBJS-NYYTWLDWSA-N	414.462	-0.167	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COc1ccc(O)nn1	1800207306	ILZVJPYWNMXOND-KYZVSKTDSA-N	420.466	-0.276	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)Cn1cccc([N+](=O)[O-])c1=O	1801358849	NQRFBXLHORLSPP-CLLJXQQHSA-N	402.363	-0.517	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cncn3C)C2)C1	1829764847	XXRWLORUDDGXOI-FBQMEGEOSA-N	417.466	-0.652	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NC(C)=O)C2)C1	1831388719	WHJLTXBYUOXLGL-YWZLYKJASA-N	409.483	-0.604	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccc[n+]([O-])c3)CCO2)C1	1833271096	WSURZZNDYTVOMF-OXQOHEQNSA-N	403.435	-0.572	30	20	HBED	
N[C@@H](C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1)c1ccccn1	1834725924	MSAMLZFXNSILQI-HXUWFJFHSA-N	413.478	-0.259	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)Cn3cncn3)CC2)CC1	1834870355	HCPARSRUDDVUIU-INIZCTEOSA-N	402.499	-0.112	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3C)C2)C1	1839226213	IRKKFGYBCZGEBH-TWOQFEAHSA-N	424.498	-0.136	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)[C@@H](C)N1CCN(C)CC1	1847262947	PINOOVCJNSCAGM-OYGDTKMKSA-N	403.527	-0.318	30	20	HBED	
CN(C)C(=O)Cn1ccc(NC(=O)C(=O)N2CCN(c3ccccc3C#N)CC2)n1	444511226	KDVHXVRHMOWNCG-UHFFFAOYSA-N	409.450	0.130	30	20	HBED	
C=CCn1c(O)nnc1S(=O)(=O)CC(=O)N(CCCC)[C@@H]1CCS(=O)(=O)C1	556410959	PCNPABRLHCCEQG-GFCCVEGCSA-N	420.513	-0.241	30	20	HBED	
CCN1C(=O)[C@@H]2CN(C(=O)[C@@H](C)NS(=O)(=O)c3ccc(C#N)cc3)CCN2C1=O	610811555	WBYWYFXDKWHEPA-DOMZBBRYSA-N	419.463	-0.280	30	20	HBED	
C[C@H](CC(=O)NS(=O)(=O)N1CCCC1)/N=C1/NS(=O)(=O)c2ccccc21	744059252	UZRQLXZVKLXTGH-LLVKDONJSA-N	400.482	-0.040	30	20	HBED	
NC(=O)NC(=O)C1CCC(NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	759618168	LHBARWHNYWAIKS-UHFFFAOYSA-N	407.452	-0.405	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@@H](C)C(=O)NC(=O)NCc2ccccc2)CC1	761032694	LNIMNAOBQDYAKJ-HNNXBMFYSA-N	407.496	-0.514	30	20	HBED	
C[C@H](NC(=O)COC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N(C)C	767638919	YGYDDZZCNFQJOS-NWDGAFQWSA-N	410.452	-0.639	30	20	HBED	
Cn1c(=O)c2c(ncn2CCN2CCN(C(=O)OC(C)(C)C)C[C@@H]2C#N)n(C)c1=O	796486543	PKLVLOAAPRWUPI-ZDUSSCGKSA-N	417.470	-0.121	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC(NS(=O)(=O)NC)CC2)c1	798134793	AJGNLXJXXNXPJW-UHFFFAOYSA-N	414.509	-0.744	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCC)sc(=Cc2ccnn2CCCOC)c1=O	802724113	VVHZQLNZPLYYHS-UHFFFAOYSA-N	413.503	-0.195	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCC[S@](=O)Cc2ccccc2)CC1	805409466	RUGYBCZNCBRJTR-LJAQVGFWSA-N	420.535	-0.502	30	20	HBED	
Cn1cc(-c2nc([C@H]3COCCN3S(=O)(=O)N3CCO[C@@H](C#N)C3)no2)cn1	1321234058	ROAZLGRFKIJBDZ-QWHCGFSZSA-N	409.428	-0.687	30	20	HBED	
Cc1nccn1CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](C#N)C1	1751809860	XCATXUFQUJAFNY-TZMCWYRMSA-N	408.488	-0.178	30	20	HBED	
CS(=O)(=O)NCCn1c([C@@H]2CCOC2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1770362911	VRYIVLGLRJULHX-HIFRSBDPSA-N	409.516	-0.492	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C3=NNC(=O)C3)C[C@@H]21	1786859183	UCAXVOWFJBVEHU-YDHLFZDLSA-N	404.471	-0.876	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(N3CCN(C)CC3)CC1)C2	1793345152	JYLMHQIJIRNLLK-OKYOBFRVSA-N	418.538	-0.606	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(=C)CC(=O)OCC)C2	1797946003	FOWKVPZNXWJXOM-AFIMGQEJSA-N	407.467	-0.224	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnc(O)nc1O)C2	1799391287	LUHCMCRTAAVQHH-NRWUCQMLSA-N	407.427	-0.108	30	20	HBED	
CNC(=O)CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccc(C#N)c3)C2)C1	1831276447	OKYHZNDNXWAAPS-FQEVSTJZSA-N	400.435	-0.236	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=C/C(=O)OCC)C2)C1	1831391142	IEXRQNBYBNEAHT-BGJVTSJYSA-N	408.451	-0.400	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCCCC3)CCO2)C1	1835372582	UMLFJLLMBNXNBV-RXVVDRJESA-N	407.511	-0.033	30	20	HBED	
CC[C@@H](NC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835674790	NUNUWMCTQOKBGO-UZLBHIALSA-N	409.531	-0.277	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccnc3ncccc13)CCO2	1839542676	APHKNCKDICRQER-OAQYLSRUSA-N	424.413	-0.212	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CC[C@H]2[C@@H]1CCN2C(=O)CN1CCS(=O)(=O)CC1	1848073696	MVINZPQYZHIPRE-YFGIWCPESA-N	422.507	-0.369	30	20	HBED	
COc1cccc(C(=O)N2CCN(S(=O)(=O)N3CCO[C@H](C#N)C3)CC2)c1OC	409584397	KFOSKOQRFFPKBM-CQSZACIVSA-N	424.479	-0.069	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)N1CCC(NS(=O)(=O)NCC(F)(F)F)CC1	439290060	SMUNZRQAXVHTKX-JTQLQIEISA-N	415.438	-0.163	30	20	HBED	
COc1cc(CN2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)ccc1C#N	442882040	PBEJULPKORMDIR-QGZVFWFLSA-N	406.508	-0.012	30	20	HBED	
N#Cc1ccc(NC(=O)CN2CCN([C@H]3CS(=O)(=O)C[C@@H]3O)CC2)cc1Cl	498963159	GFCQROQMVBYIGG-HOTGVXAUSA-N	412.899	-0.074	30	20	HBED	
C=CC[C@@H](CO)CNC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	537065402	LOAYQQCUUCNJAU-CYBMUJFWSA-N	424.479	-0.954	30	20	HBED	
Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)NCCn2cnc(C#N)n2)CC1	561937627	UZLDKMCULVQAHB-UHFFFAOYSA-N	422.471	-0.139	30	20	HBED	
CC(=O)NC[C@H]1CN(c2ccc(C#N)c(N3CCO[C@H](CNC(C)=O)C3)n2)CCO1	1320931488	SZIJYYWGDQBOHU-ZWKOTPCHSA-N	416.482	-0.364	30	20	HBED	
C[C@@H](CC(=O)N1CCC(C(=O)NCCO)CC1)/N=C1/NS(=O)(=O)c2ccccc21	1332145356	QKRITSHRKIKHIF-ZDUSSCGKSA-N	422.507	-0.149	30	20	HBED	
CC(C)C(=O)C(C#N)=c1sc(=Cc2cn(C)nc2C(F)F)c(=O)n1CC(N)=O	1347422454	LQBVKZBHKRQKJE-UHFFFAOYSA-N	409.418	-0.206	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@]3(CCN(C(=O)[C@@H](O)N4CCOCC4)C3)C2)cc1	1779095795	RXBPJOCWAFITFY-CTNGQTDRSA-N	414.462	-0.348	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CNC(=O)OC)C[C@@H]21	1783532753	DXKMQWCETAJTGE-VMPYYGSESA-N	408.455	-0.820	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](O)NC(=O)OCC)C[C@@H]21	1784485557	PVCVQPLXYQGBRZ-BWJWTDLKSA-N	411.455	-0.931	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@H]1CCCCO1)n1ccnn1	1797816285	IRTDSEUAJDNBPU-WHJTTWIBSA-N	420.470	-0.042	30	20	HBED	
COc1cc(C#N)cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@@H]2CNC(=O)O2)C3)c1	1798573763	LDAWTZHTCYDJPF-FSDCSDTHSA-N	414.418	-0.122	30	20	HBED	
CNC(=S)NCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)ON=C(C)C	1799394204	AXHFWLIFSKNGAS-AYDFFVQHSA-N	413.544	-0.139	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3cn[nH]c3)C2)C1	1829765976	CPOSGUBLIIJYID-ZRHASKPBSA-N	403.439	-0.662	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)n3cccn3)C2)C1	1831402679	OPZQSDDWGBOIMX-MBOZVWFJSA-N	404.467	-0.061	30	20	HBED	
N#CCC(=O)N1CCO[C@]2(COCCN(C(=O)/C=C/C(=O)NCc3ccco3)C2)C1	1834760664	GPBNJGHGYHSUSZ-YADGQWAMSA-N	416.434	-0.178	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)CCN4CCOC4=O)C3)C2)CC1	1835341777	GUBFWXIIGABHQA-IBGZPJMESA-N	406.439	-0.411	30	20	HBED	
N#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)CCN3C(=O)C=CC3=O)C2)C1	1835355058	RAMQVOJDSWWSCV-IBGZPJMESA-N	404.423	-0.938	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)n[nH]3)C2)C1	1835674818	QTUSPYDJTSJJPS-LJQANCHMSA-N	420.470	-0.533	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(COCCN(C(=O)c3cc(O)n[nH]3)C2)C1	1837441741	CEDOWLBTCOWEAE-YBCYLVPRSA-N	420.470	-0.343	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(CCCN2C(=O)CNC(=N)N)C1	1842885237	OYVBNELDIOCLFD-CYBMUJFWSA-N	406.487	-0.411	30	20	HBED	
COC(=O)[C@@H]1CS(=O)(=O)CCN1C(=O)c1ccc(-n2ncc(C#N)c2N)cc1	460496369	YQUIYVSIPPFFLT-AWEZNQCLSA-N	403.420	-0.262	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)CNS(=O)(=O)CCOC(C)C)CC2)c1C#N	471676015	AOCUXHKHOJMYNX-UHFFFAOYSA-N	412.516	-0.407	30	20	HBED	
C=CCn1c(C)nnc1S(=O)(=O)CC(=O)NCCCN(C(C)C)S(C)(=O)=O	476050972	NGWQNFQSCASILS-UHFFFAOYSA-N	421.545	-0.277	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@@H](CS(N)(=O)=O)C1	481763591	DWOPQCLULXRUFR-TZMCWYRMSA-N	414.509	-0.248	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)C(=O)N(CCO)C3CCOCC3)C2=O)cc1	515906333	MXLISXIDHXJGSB-SFHVURJKSA-N	414.462	-0.225	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCC(n3cnc(C(N)=O)c3N)CC2)CC1	551046421	GVEIZHGRHKHSGX-MRXNPFEDSA-N	416.530	-0.107	30	20	HBED	
COCCO[C@@H]1C[C@@H](CO)CN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1	576674638	JMEDJWSKZVYNMU-HZPDHXFCSA-N	411.480	-0.291	30	20	HBED	
C=CCN(CCc1ccco1)C(=O)C(=O)NCCN1CCN(S(C)(=O)=O)CC1	671358678	ULCNGOWQOMEBEB-UHFFFAOYSA-N	412.512	-0.470	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccccn2)c(=O)n1CCS(C)(=O)=O	729675027	QRVCAWOJMBZZHQ-UHFFFAOYSA-N	420.516	-0.621	30	20	HBED	
C[C@H](OC(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CCNC1=O	745496802	PHPKNNVPBGWYHN-MNOVXSKESA-N	408.436	-0.013	30	20	HBED	
C=CC[C@H](NC(=O)C(=O)N1CCN(C(=O)CN2CCOCC2)CC1)c1ccncc1	805813501	JVUWASDZUBCGHA-SFHVURJKSA-N	415.494	-0.182	30	20	HBED	
CCn1c(=O)c2ccccc2n(CC(=O)NS(=O)(=O)c2cncc(C#N)c2)c1=O	813983796	HKRZTWKYJFTDEV-UHFFFAOYSA-N	413.415	-0.045	30	20	HBED	
N#CCN1CCC[C@H](CNC(=O)COCC(=O)NC[C@H]2CCCN(CC#N)C2)C1	1320060054	QKMLCBNQBWWQKP-QZTJIDSGSA-N	404.515	-0.293	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)c3cc(Cl)c4nncn4c3)C2)C1	1778947162	BJHXHOLPMDIEBN-SFHVURJKSA-N	417.809	-0.086	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CC[C@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1779315599	LIBGBVXBWBLTKH-UFPODPAQSA-N	420.466	-0.321	30	20	HBED	
C#CC(=O)N1CCO[C@]2(CCN(C(=O)[C@]3(O)CCN(C(=O)OC(C)(C)C)C3)C2)C1	1784011114	NAGKXFDLRRYHEE-UXHICEINSA-N	407.467	-0.179	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H]3CCC(=O)N3)[C@H]2C1	1786676069	XSKORAFCGXFZJB-JONQDZQNSA-N	407.467	-0.246	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3nc[nH]n3)C[C@@H]21	1788657567	ALYXCZQAQBQGGS-DBXGLESSSA-N	406.443	-0.073	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCC(=O)NCCC	1793254823	INZVOAIQBDCYJU-RHNHGDFNSA-N	420.510	-0.259	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@]2(CN(C(=O)CNC(=O)N(C)C)CCO2)C1	1830041227	GJSOTUMTSGUBKD-SFHVURJKSA-N	414.528	-0.367	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3cnc[nH]3)C2)C1	1831387520	QLGAILRYSAEUIO-OXJNMPFZSA-N	404.467	-0.163	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3CCN(C)CC3)C2)C1	1831387683	JEKJOZPUHXYZRM-UTKZUKDTSA-N	407.511	-0.177	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](CC)NC(C)=O)C2)C1	1831387814	LFSUBNXLVSLCRE-MDYRTPRTSA-N	409.483	-0.604	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCc3cnn(C)c3)C2)C1	1831393912	RFYASOXHAQNJEY-UTKZUKDTSA-N	418.494	-0.153	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCNC3=N)C2)C1	1831406513	UICCVJTXSGTWMS-HXUWFJFHSA-N	423.514	-0.734	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)CC(N)=O)CCO2)C1	1831608939	IWVXPPBPXDYKNZ-CLCXKQKWSA-N	412.487	-0.245	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](O)N1CCOCC1)CCO2	1837523782	YUOKMYKZUCTVDO-TZIWHRDSSA-N	423.510	-0.713	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)/C=N/O[C@H]1CCCCO1)CCO2	1837530563	NRGINUUSTXLWOK-ZSJUENAVSA-N	423.422	-0.940	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)CC[C@@H](N)C(N)=O)C2)C1)C(F)(F)F	1839892432	MPVAZABLZWGTPS-MLGOLLRUSA-N	422.404	-0.846	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C(=O)OC)CC1)CCO2	1839895432	BNUPPUCFCFGMQW-HNAYVOBHSA-N	410.467	-0.013	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)/C=C/c3cccc(O)c3)C2)C1	1840044575	MFRJHNCAYLQTRD-KTBYTZPXSA-N	414.414	-0.050	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CCNC(=O)C3)CCO2)C1	1840230781	VBLYINLBWJMNEY-VWKPWSFCSA-N	423.510	-0.458	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)n1cnnn1)CCO2	1840473930	CFCDSWVSXGCPKT-RHSMWYFYSA-N	410.500	-0.390	30	20	HBED	
N#CCc1ccc(C(=O)N2CC3(CCCN3C(=O)CN(CCO)CCO)C2)cc1	1846034338	HEFOCWHUVIJNPM-UHFFFAOYSA-N	400.479	-0.144	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC12CN(C(=O)c1ccccc1C(=O)OCCO)C2	1846196080	JCSXHIODLYOHFY-UHFFFAOYSA-N	400.387	-0.259	30	20	HBED	
C[C@@H](C(=O)N(C)C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	447779209	SPHVZWYWOFKIPH-ZDUSSCGKSA-N	414.509	-0.329	30	20	HBED	
CCNS(=O)(=O)[C@H]1CCN(C(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)C1	460718334	YAHNQAIUQVQJGD-AWEZNQCLSA-N	417.451	-0.382	30	20	HBED	
N#Cc1cc(NC(=O)C(=O)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)ccc1F	473378837	IAMGPVOQLRJBDX-UHFFFAOYSA-N	415.381	-0.544	30	20	HBED	
CNC(=O)[C@@H]1CN(C(=O)C(=O)NCCCc2[nH]nc(N)c2C#N)c2ccccc2O1	511415560	BLUQSBLAWBDWQN-HNNXBMFYSA-N	411.422	-0.547	30	20	HBED	
CC(=O)N1CCN(C(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)[C@H](C)C1	517259055	VQBVMJNGQMPIOB-KDOFPFPSSA-N	411.462	-0.145	30	20	HBED	
N#Cc1cccc(OCCN2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)c1	533514931	DFMLDOFKMJWCEB-KRWDZBQOSA-N	406.508	-0.142	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H](C)Cc2c(C)nn(C)c2C)CC1	565677918	PQKVSGAPOJIMHS-AWEZNQCLSA-N	404.515	-0.469	30	20	HBED	
N#CC(C(=O)Nc1ccccc1)=c1sc(=Cc2ccccn2)c(=O)n1CC(N)=O	608912324	UAQXEIMLCCOKDY-UHFFFAOYSA-N	405.439	-0.068	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@H](NS(C)(=O)=O)C1	610798648	KSDDZDNKFQNTGR-JSGCOSHPSA-N	414.509	-0.235	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc(CNC(C)=O)cc2)CC1	747276461	CXDXMYKBQHSRKC-UHFFFAOYSA-N	406.508	-0.232	30	20	HBED	
COCCNC(=O)[C@@H](C#N)C(=O)CN1C(=O)N[C@@](C)(c2ccccc2OC)C1=O	771581930	HSCVEEIJSXFMPF-BUXKBTBVSA-N	402.407	-0.066	30	20	HBED	
C[C@H](Oc1ccc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1)C(=O)O	794921594	ASPBVEZYMQSOIL-JTQLQIEISA-N	410.408	-0.752	30	20	HBED	
C#CCN=c1nc(N(C)CC(=O)N2CCCC2)[nH]c(N(C)CC(=O)N2CCCC2)n1	804336633	PCZVUDQRYDAGJB-UHFFFAOYSA-N	414.514	-0.544	30	20	HBED	
COc1ccccc1NC(=O)[C@H](C#N)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	916930800	KMQGAWOVBAAJNM-LLVKDONJSA-N	410.390	-0.210	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cc3c(c(S(N)(=O)=O)c2)CCC3)CC1	1326762427	FDMZJQDANGBCNR-UHFFFAOYSA-N	404.492	-0.670	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)C#CC(=O)O)C2	1796739919	OPMPZFKMOXJGBB-CRWXNKLISA-N	409.439	-0.402	30	20	HBED	
CN(CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccc(C#N)c1)C(=O)C(=O)O	1798862759	USTUDHDYXJJSOL-SCAQPMJSSA-N	414.418	-0.696	30	20	HBED	
NC[C@H](N)C(=O)Nc1nc2c(s1)C[C@H](NC(=O)/C=N/O[C@H]1CCCCO1)CC2	1817071511	MLEAHADBFVLYRL-ZRNNBIEESA-N	410.500	-0.130	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)C[C@@H]4NC(=O)NC4=O)C3)C2)C1	1829663853	PRRCTXUTZBIAQN-IFXJQAMLSA-N	406.439	-0.993	30	20	HBED	
C=C(C(=O)N1CCOC[C@]2(CN(C(=O)CNC(=O)N(C)C)CCO2)C1)C(F)(F)F	1830048936	QOOGSRONQPFUIS-INIZCTEOSA-N	422.404	-0.168	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccnnc3O)C2)C1	1831396662	OXTYBLOXLIUPIU-KUHUBIRLSA-N	404.423	-0.710	30	20	HBED	
Cc1cc(C(=O)NCC(=O)N2CCOC[C@@]3(CN(C(=O)CCC#N)CCO3)C2)no1	1835359761	GYLIGDCNTORYJA-LJQANCHMSA-N	419.438	-0.527	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CC[S@](=O)CC)CCO2)C1	1837234600	ISDXOEMXSQIREN-KJZPAOQPSA-N	414.524	-0.360	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccnnc3O)CCO2)C1	1838366621	OROGYQCJCDROJA-IFXJQAMLSA-N	406.439	-0.157	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)c4ccc[n+]([O-])c4)C3)C2)c1	1838732460	SQHZULSNEHTCDN-FQEVSTJZSA-N	411.418	-0.096	30	20	HBED	
C[C@@H](Nc1cccnc1)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041273	BIQKVEGRNRFMBD-FOIQADDNSA-N	416.434	-0.574	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc4ncsc4[nH]3)C2)C1	1840042460	WNFJGQJQNVRIPQ-SFHVURJKSA-N	418.431	-0.218	30	20	HBED	
CC(C)(C)n1cc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)nn1	1840043284	OYBUNLVOYGJBFI-IBGZPJMESA-N	419.438	-0.809	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)CCn4cncn4)C3)C2)CCC1	1840816376	PJGCZAYRDRXMME-IBGZPJMESA-N	402.455	-0.182	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)C3CCN(S(N)(=O)=O)CC3)C2=O)cc1	490278392	LFHPBQSUAQYLHI-INIZCTEOSA-N	405.480	-0.309	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)NCc2cc(C(N)=O)no2)CC1	506424919	KACODMDFKNQWEX-UHFFFAOYSA-N	418.435	-0.139	30	20	HBED	
N#CCNC(=O)CNC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	508998597	MVTYWKFKOQQTGI-UHFFFAOYSA-N	407.452	-0.444	30	20	HBED	
COCCNC(=O)CN1CCN(CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)CC1	512450185	PJHSHADVGIVIEA-GOSISDBHSA-N	408.547	-0.941	30	20	HBED	
CCOC(=O)c1c(NC(=O)CN2C(=O)C(=O)N(C)C2=O)c(C#N)cn1CCOC	538534972	FXCZANHOVPVYID-UHFFFAOYSA-N	405.367	-0.458	30	20	HBED	
CN(C)C(=O)Cn1cc(NC(=O)C(=O)N2CCN(c3cccc(C#N)n3)CC2)cn1	545497783	QXAPXRYPSYVFDH-UHFFFAOYSA-N	410.438	-0.475	30	20	HBED	
COCCN1CCC[C@H]1CNC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1	557493367	OPYWMZGMYYVBSJ-KRWDZBQOSA-N	400.483	-0.171	30	20	HBED	
CN(C1CCCCC1)S(=O)(=O)N1CCN(C(=O)NCCn2cnc(C#N)n2)CC1	558159905	VITZWEJRRVOSDF-UHFFFAOYSA-N	424.531	-0.014	30	20	HBED	
CS(=O)(=O)N[C@@H]1CCCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1	589305543	GMJLJMRKKZQHBT-CYBMUJFWSA-N	400.482	-0.623	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCN(S(=O)(=O)N(C)C)CC2)CC1	611370998	FJGVXAOXAFVBEH-MRXNPFEDSA-N	400.549	-0.897	30	20	HBED	
C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	613244901	DFPALWKWLRWPBR-MRXNPFEDSA-N	405.499	-0.279	30	20	HBED	
O=C1CC[C@@]2(C(=O)NCC#CCNC(=O)[C@@]34CCC(=O)N3CCS4)SCCN12	681341403	YZVBKVDTDSGNDF-ROUUACIJSA-N	422.532	-0.647	30	20	HBED	
C#CCNC(=O)CN1CCN([C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1	728572819	FCEXXTRFGNZFAF-AWEZNQCLSA-N	407.496	-0.972	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H]2CCN(CCN3CCOCC3)C2)cc1	734468179	OMNHGSAPVHEYBF-SFHVURJKSA-N	420.535	-0.266	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)C2CCN(C(=O)OCC)CC2)CC1	742291063	XLGRRQYNSLOTAD-UHFFFAOYSA-N	400.501	-0.696	30	20	HBED	
CN1C[C@H](NC(=O)C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)CC1=O	749684136	DDTFVIOQBXDFRY-QQJFDMGQSA-N	421.479	-0.215	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@@H](NC(=O)C(=O)Nc2cccc(C(N)=O)n2)C1	755538879	WFEREKFLCDLXIU-PWSUYJOCSA-N	402.411	-0.006	30	20	HBED	
N#CCOc1cc(F)ccc1NC(=O)C(=O)NCCS(=O)(=O)N1CCOCC1	761081795	YBSJPGPSDUWACK-UHFFFAOYSA-N	414.415	-0.555	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)CNS(=O)(=O)c2c[nH]c3ncccc23)CC1	795858401	XDPXZDADPBMRBE-UHFFFAOYSA-N	403.464	-0.171	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)C(C)C	799272336	BALADWFLFBVZKM-OAHLLOKOSA-N	406.464	-0.480	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2cn(CC(=O)O)c3ccccc23)c(=O)n(C)c1=O	799883050	NZULMAKUUFNBRA-UHFFFAOYSA-N	419.419	-0.564	30	20	HBED	
C[C@@H]1C[C@H](NC(=O)C(=O)NCCNc2ncccc2C#N)C(=O)N1c1cnn(C)c1	809006005	UYHJPGGCPXNJDH-DOMZBBRYSA-N	410.438	-0.475	30	20	HBED	
N#Cc1ccc(C(=O)N2C[C@H]3[C@@H](C2)OCCN3C(=O)[C@@H]2OC[C@@H]3COCC[C@@H]32)[nH]1	960750357	GAPXFDAAKCQIBL-GTAFRQKCSA-N	400.435	-0.010	30	20	HBED	
N#Cc1ccc(S(=O)(=O)CCN2CCN([C@H]3CS(=O)(=O)C[C@H]3O)CC2)cc1	1322949817	RPYDSYCGPDWOAU-DLBZAZTESA-N	413.521	-0.893	30	20	HBED	
O=C(N=C1NS(=O)(=O)c2ccccc21)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1	1337587414	DXLCZFNPUGYASM-GHMZBOCLSA-N	411.461	-0.713	30	20	HBED	
N#Cc1cc(CC(=O)N2CC[C@]3(C2)CN(C(=O)Cn2cnnn2)CCO3)ccc1F	1781298623	LZYWYHNTALUTRK-IBGZPJMESA-N	413.413	-0.244	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@]2(CCN(C(=O)CN(CCO)CCO)C2)C1	1783255521	BSXIDESAXRUNDH-WMZOPIPTSA-N	403.545	-0.943	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CNCP(=O)(O)O)[C@H]2C1	1786789320	ZNZDDPAEFBJPCZ-AJNGGQMLSA-N	419.415	-0.718	30	20	HBED	
O=C(C/N=C/c1ccco1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CNC(=O)O3)C[C@@H]21	1788676938	ZOEYDVWTGQVHMR-QWLUQUDASA-N	404.423	-0.213	30	20	HBED	
C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cccnc3CS(C)(=O)=O)C[C@@H]21	1790791027	QXXISTYCBQFHJF-QRTARXTBSA-N	405.476	-0.147	30	20	HBED	
N#Cc1cccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@@H](O)N2CCOCC2)c1	1797802359	FHZVEGADAALTID-BMQTXXJKSA-N	414.462	-0.588	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1CCC3(CC1)OCCO3)C2	1800779048	OAUCAYUOEZZNIT-JLVBRIDZSA-N	406.435	-0.403	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCS(C)(=O)=O	1801531468	MSNAOHCJKVXIHP-AYDFFVQHSA-N	403.501	-0.188	30	20	HBED	
CC(C)CNC(=O)C(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812878322	HOAZLYLKURGJAS-QAPCUYQASA-N	400.435	-0.052	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)OC)CCO2	1829927445	BOCSOHHVJMDURR-PXDRNWIDSA-N	409.483	-0.274	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cccc(=O)n3O)C2)C1	1831421686	PDLNEJUWLOVPLK-FOIQADDNSA-N	421.450	-0.253	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc(O)nc3O)C2)C1	1831425309	STGLWLQFHNNBNZ-ORAYPTAESA-N	422.438	-0.451	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnnn3C)CCO2)C1	1833234682	GEBJPBXQYAILPM-KSSFIOAISA-N	408.459	-0.314	30	20	HBED	
COCCOCC(=O)N1CCO[C@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1835242307	STJGWZQXLHJHAZ-XACCNFBGSA-N	423.466	-0.182	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCOC[C@]3(C2)CN(C(=O)Cn2ccnn2)CCO3)cc1	1836204018	XZGLGBKIRGBNCA-NRFANRHFSA-N	424.461	-0.151	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1[nH]nnc1C)CCO2	1836295541	NZFORDQMWUEZLW-PHWHVTFISA-N	418.454	-0.958	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](O)NC(=O)OCC)CCO2	1837211854	VTUVIHBHFIJIRV-QMTMVMCOSA-N	413.471	-0.281	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccncc3O)CCO2)C1	1837814124	GIHNHYVZGHDQGD-FOIQADDNSA-N	403.435	-0.105	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)CCn4cncn4)C3)C2)c1	1838741879	GLAZTGDVTMLROC-LJQANCHMSA-N	413.438	-0.362	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1C[C@@]13C(=O)Nc1ccccc13)CCO2	1840038055	GIOLEPUMDGYRTQ-USCONSEESA-N	409.442	-0.014	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc(Cl)nc3)C2)C1	1840039923	DKTFWPKSKCVTIG-KRWDZBQOSA-N	408.798	-0.712	30	20	HBED	
N#Cc1c(N)n[nH]c1CCCNC(=O)Nc1cnn(CC(=O)N2CCOCC2)c1	475573477	RYJYGNNMQUVLEU-UHFFFAOYSA-N	401.431	-0.327	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCC(=O)N1CCN(C)CC1	482159260	WQSVJKFKCNBMQM-CQSZACIVSA-N	407.496	-0.495	30	20	HBED	
C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)NC(C)C)CC1	508892620	DGSUTIGYEBTIJH-CQSZACIVSA-N	413.548	-0.279	30	20	HBED	
C=CCn1c(-c2cccn2C)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1	508924136	XCBAGALWANTONE-UHFFFAOYSA-N	411.470	-0.064	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(F)c(Cl)c2)c(=O)n1CC(N)=O	535894329	PPMZVMPOKUYFPR-UHFFFAOYSA-N	420.853	-0.007	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccc([N+](=O)[O-])s2)c(=O)n1CC(N)=O	542943751	VUIHTLUJHKXOIV-UHFFFAOYSA-N	421.460	-0.608	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCCCN2CCC[C@@H](C(N)=O)C2)cc1	564457273	SJBAUFYLSAOEJT-OAHLLOKOSA-N	407.496	-0.460	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1	603581320	CYBJHLBLYXRGSW-KKUMJFAQSA-N	417.532	-0.642	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CSc2nnnn2CC(F)(F)F)CC1	733149685	OTCPDEZTNAHYLG-UHFFFAOYSA-N	419.433	-0.389	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)C(=O)OCc1cc(O)n2ncc(C#N)c2n1	784106450	XZLLJZZVRWOGJG-SECBINFHSA-N	405.396	-0.550	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)NCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	787776576	JLMOSDRGJDDCSH-SDADXPQNSA-N	422.445	-0.595	30	20	HBED	
C=C[C@H](O)C(=O)OCC(=O)N1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1	814547463	ABSQCIRJHOUMBB-INIZCTEOSA-N	410.448	-0.188	30	20	HBED	
Cc1nc(C(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)ccc1C#N	1319781172	HMEMNCPNPGZAAI-CQSZACIVSA-N	412.493	-0.464	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)N2CCC(C(=O)N(C)C(C)C)CC2)CC1	1327048092	AOISJIXBRHBMGJ-UHFFFAOYSA-N	405.543	-0.541	30	20	HBED	
CCN(CC(=O)NC(C)C)C(=O)Cn1cc(CN2CCOCC2)cc(C#N)c1=O	1651996778	OBCIQNSFHIGFCH-UHFFFAOYSA-N	403.483	-0.075	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)/C=C\C(=O)NC3CC3)C2)C1	1778823452	PLFKFVMDDPLPBB-APYSYSHUSA-N	416.478	-0.491	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N1CCO[C@@]2(CCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1780337335	AHZCCALYEQOSFL-OALUTQOASA-N	404.423	-0.054	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@@]2(CCN(C(=O)Cn3ccncc3=O)C2)C1	1782662218	NYHLGHGMWPQMNK-OJJSKHJLSA-N	413.434	-0.215	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=C/C(=O)OCC)C[C@@H]21	1783530216	LXWYZRYBCULIHA-CDLQZFGFSA-N	419.478	-0.056	30	20	HBED	
COC(=O)NCC(=O)N1CC[C@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1	1784259268	BPIHDLHHBPIEKN-HXUWFJFHSA-N	407.467	-0.129	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)C(=O)c3cccn3C)C2)C1	1784606168	BTCUPVYYDMDOLX-NGXITPROSA-N	414.462	-0.104	30	20	HBED	
N#CCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc4n(n3)CCNC4=O)C[C@@H]21	1786703341	JSKSJUPUUROVKX-XEZPLFJOSA-N	400.439	-0.476	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](O)N3CCOCC3)[C@H]2C1	1788644881	ICPVWUVJXIQTAY-ZPFYTHJMSA-N	411.499	-0.792	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1COCCN1C(=O)OC(C)(C)C	1793604181	FZQFMFZBORYBPU-JYYAWHABSA-N	407.467	-0.155	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](O)c1ccco1)CCO2	1829812901	FKFYNDVIRRCCPH-MDYRTPRTSA-N	406.435	-0.192	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3nc4ncccn4n3)C2)C1	1830056637	JMVURFBLKNNZIS-IBGZPJMESA-N	413.438	-0.256	30	20	HBED	
C[C@@H](Cn1cncn1)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830057601	GWXRNSDVJCWWAG-KXBFYZLASA-N	404.471	-0.080	30	20	HBED	
CC[C@H](O)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1830521264	NDPFJRUEFOBDAF-DWKWTICRSA-N	413.471	-0.257	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCc3ccoc3C1)CCO2	1830940859	XFHGQHFUZOKQMN-IERDGZPVSA-N	416.430	-0.071	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3n[nH]cc3[N+](=O)[O-])C2)C1	1831426502	MHSPQNABNBBIHP-SCLBCKFNSA-N	423.426	-0.021	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnnn3C)CCO2)C1	1833234680	GEBJPBXQYAILPM-KDOFPFPSSA-N	408.459	-0.314	30	20	HBED	
N#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)C(=O)Nc3cccnc3)C2)C1	1835360148	VLVFWASZIQIAFA-LJQANCHMSA-N	401.423	-0.220	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCOCC3)CCO2)C1	1835393331	SSQVANFJMPRQFA-HKUYNNGSSA-N	415.556	-0.271	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C3=NNC(=O)C3)CCO2)C1	1837364257	WMJGEKOTMZOPSA-FZKQIMNGSA-N	409.443	-0.880	30	20	HBED	
C=CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CNC(=O)c1cc(C)on1)CCO2	1837549965	GSVIHQCKDIAKCG-IBGZPJMESA-N	406.439	-0.255	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(CN(C(=O)c4cc(CO)on4)CCO3)C2)c1	1838805338	LVRQARABUNDMNW-IBGZPJMESA-N	415.406	-0.250	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)c1=O	29494870	BILJTEGEGHZFPY-UHFFFAOYSA-N	420.447	-0.414	30	20	HBED	
COCCS(=O)(=O)c1ccc(CNS(=O)(=O)N2CCO[C@H](C#N)C2)cc1	410401041	UWZSARBLGNKTJT-CQSZACIVSA-N	403.482	-0.335	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)Nc1ccn(CC(=O)N2CCOCC2)n1	428885249	JAUUWSUXWAPUMH-UHFFFAOYSA-N	419.486	-0.178	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CC[C@H](S(=O)(=O)NC(C)C)C3)CC2)o1	441108022	VFFBYOFQWSMRHU-HNNXBMFYSA-N	424.527	-0.095	30	20	HBED	
N#CCCn1ccc(NC(=O)C(=O)N2CCN(CC(=O)Nc3ccccc3)CC2)n1	444500610	BSXFBTXBNZCROO-UHFFFAOYSA-N	409.450	0.518	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)c(C#N)c2)c(=O)n1C	461368865	BOVVUDASBFREOL-UHFFFAOYSA-N	412.471	-0.017	30	20	HBED	
CCS(=O)(=O)N1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	481246289	NOTKNSXQIBAMIO-CYBMUJFWSA-N	414.509	-0.281	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2nc(-c3nccn3C)cs2)CC1	491488699	XKZIWLNWOOWMMA-UHFFFAOYSA-N	417.495	-0.072	30	20	HBED	
CN(CC(=O)N1CCC[C@@](O)(Cn2ccnn2)C1)S(=O)(=O)c1ccc(C#N)cc1	552524165	AMCMNVPXCZMSBN-SFHVURJKSA-N	418.479	-0.176	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)NC2CCC3(CC2)NC(=O)NC3=O)c1	574371424	BVRLPTZPYWRSBF-UHFFFAOYSA-N	405.436	-0.526	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2cccc(OC)n2)c(=O)n1-c1ccc(OC)nc1	575230979	VXYZFRZLSMBQNM-UHFFFAOYSA-N	423.454	-0.045	30	20	HBED	
Cn1cc(-c2ccc(C=NNS(=O)(=O)c3cn(C)c(=O)n(C)c3=O)s2)cn1	800813820	BRJYKOCMKROEHH-UHFFFAOYSA-N	408.465	-0.142	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccccn2)c(=O)n1C[C@@H]1CCOC1	1320027908	MVPMHEFEBPSNDQ-AWEZNQCLSA-N	414.487	-0.393	30	20	HBED	
Cn1cc(C=c2sc(=C(C#N)C#N)n(CCS(C)(=O)=O)c2=O)c(C(F)F)n1	1343614648	JCCVXYMSGSDGHC-UHFFFAOYSA-N	413.431	-0.348	30	20	HBED	
CNC(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1503807006	RYEXMLISYLBAHO-OAHLLOKOSA-N	400.487	-0.173	30	20	HBED	
CC(=O)NCCC(=O)N1CC[C@]2(CN(C(=O)/C=N/O[C@@H]3CCCCO3)CCO2)C1	1783188242	BWLYKULESVXVTE-WQQBQYIPSA-N	410.471	-0.129	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H]1CNC(=O)O1)CCO2	1785375806	HSEOYMKHOHXFNI-JXFKEZNVSA-N	414.418	-0.125	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](CCO)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)C#CC(=O)O)C2	1793250027	OMXSIBGUKZJQJQ-XGUBFFRZSA-N	423.466	-0.012	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2)c1ccc[n+]([O-])c1	1794250030	ACRNKBYLJJYEPL-MGFXYCHXSA-N	401.467	-0.005	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(=O)n2[nH]nnc2n1	1796572712	UOSYVSOUFHFJQQ-OPDFLTKYSA-N	415.454	-0.363	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@]1(NC(=O)OC(C)(C)C)CCOC1	1799333499	JHKWOXRWJPKSLB-IDLUEMFASA-N	407.467	-0.107	30	20	HBED	
O=C(CSc1nc[nH]n1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1801299715	IXHZOFDKCNJGLN-HAEZWJEFSA-N	421.527	-0.042	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCCC3)CCO2)C1	1829870661	NPIQKISLABDGHC-OAQYLSRUSA-N	421.542	-0.180	30	20	HBED	
CCC(=O)N[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1831189323	YTLCXODLJXMYQJ-VBKZILBWSA-N	417.466	-0.129	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnoc3COC)C2)C1	1831392836	PEWOVGMULRVTBA-QRWLVFNGSA-N	421.450	-0.071	30	20	HBED	
Cc1cncc(CCC(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1	1832961990	CLOOQVLPBSSPLL-OAQYLSRUSA-N	415.446	-0.133	30	20	HBED	
O=C(C#CC1CC1)NC1CCN(C2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)CC2)CC1	1833427463	LFXREDUYCLZTJP-KRWDZBQOSA-N	415.494	-0.431	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(OC)nn3C)CCO2)C1	1833438910	JSRPGVUAHBFSIX-MGPUTAFESA-N	420.466	-0.463	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC1CCN(C2CCN(C(=O)CNC(=N)N)CC2)CC1	1834715325	UQDCZXGHUYANOZ-UHFFFAOYSA-N	420.562	-0.677	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCC(=O)N1C)CCO2	1839212454	CZFFWJQETVMDJU-HNAYVOBHSA-N	411.524	-0.017	30	20	HBED	
Cc1ccccc1NCC(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041776	HVLUGVPXHRKUPR-OAQYLSRUSA-N	415.446	-0.049	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc4ncncc4c3)C2)C1	1840042345	OWNNKYGKPDSBRR-NRFANRHFSA-N	424.413	-0.212	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cccn4ccnc34)C2)C1	1840042542	ZYWWEDBHOUBKMN-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
CC1(C#N)CN(C(=O)[C@H](CCC(N)=O)NS(=O)(=O)c2ccc3c(c2)OCCO3)C1	435930819	PPHVNCYXKKEYPB-ZDUSSCGKSA-N	422.463	-0.258	30	20	HBED	
COCc1nc2n(n1)C[C@@H](NC(=O)CNS(=O)(=O)c1cccc(C#N)c1)CC2	584263443	WVVCUHIQHZZWIE-ZDUSSCGKSA-N	404.452	-0.294	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ncn(CC(=O)N3CCCCCC3)n2)C1=O	588381165	VAWKKQXEXNSQTE-UHFFFAOYSA-N	417.426	-0.404	30	20	HBED	
Cc1c(I)cn(CC(=O)N2CCNC(=O)C2)c(=O)c1C#N	589257179	FLKRSTRQKWJQDD-UHFFFAOYSA-N	400.176	-0.409	30	20	HBED	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NC2CCN(CC#N)CC2)c1	609330697	XRUICXNPDDEDNC-UHFFFAOYSA-N	409.512	-0.017	30	20	HBED	
COC(=O)CN(CC#N)C(=O)CS(=O)(=O)N1CCN(c2cccc(C)c2)CC1	609992060	SEMIQAPXNKNPRH-UHFFFAOYSA-N	408.480	-0.028	30	20	HBED	
C=CCNC(=O)NC(=O)CN1C(C(=O)OC)=NC2=NS(=O)(=O)c3ccccc3N21	731811647	WTPDVFYJSMBNGC-UHFFFAOYSA-N	420.407	-0.635	30	20	HBED	
CC(C)NS(=O)(=O)CCNC(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21	746399646	SAHZOJHTFQSOCZ-UHFFFAOYSA-N	416.525	-0.051	30	20	HBED	
O=C(CNS(=O)(=O)c1c(F)cccc1F)NCCN/C(O)=C1/N=CC=CC1=O	773956946	QNISJMUVGSJNTI-PEZBUJJGSA-N	414.390	-0.114	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCCN(C=O)CC2)CC1	781559390	CAZIAKVDSKLPHG-UHFFFAOYSA-N	419.507	-0.445	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NC)sc(=Cc2ccnn2-c2ccccc2OC)c1=O	797412560	RNCKDQNQAOVXBO-UHFFFAOYSA-N	419.466	-0.014	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)NC(=O)CCc2c(C)nn(CCC#N)c2C)CC1	813950608	YGMYUYMEBRNDBT-UHFFFAOYSA-N	410.500	-0.129	30	20	HBED	
O=C(CCN1CCN(C(=O)[C@@H]2CCCO2)CC1)NCCN/C(O)=C1/N=CC=CC1=O	1116037942	ZJQXVGXDIWEAIN-NXDJFEHLSA-N	419.482	-0.658	30	20	HBED	
C=CCN(CC(=O)Nc1cc(S(N)(=O)=O)ccc1OC)[C@@H]1CCS(=O)(=O)C1	1319603174	HIZRFIHWZNVUQY-GFCCVEGCSA-N	417.509	-0.044	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N(Cc2cccnc2)[C@H]2CCS(=O)(=O)C2)CCO1	1321686121	QRPPLFNJJGIPSM-GJZGRUSLSA-N	400.482	-0.460	30	20	HBED	
N#C[C@@H]1CN(C(=O)[C@H](CC(N)=O)NC(=O)Cc2cccc(F)c2)CCN1C1CC1	1471133927	ZXPFGCIVIBVSIO-SJORKVTESA-N	401.442	-0.073	30	20	HBED	
Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)Cn2c(=O)[nH]cc(C#N)c2=O)CC1	1473048270	UFXSMXYYUJHWQH-UHFFFAOYSA-N	424.461	-0.192	30	20	HBED	
N#Cc1cc(=O)n(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cn1	1614570426	WPMJDPCNPNGWLS-UHFFFAOYSA-N	405.411	-0.213	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H](C)S)CCO2	1779075055	FRRLLXUJWYZTFZ-WHCBVINPSA-N	402.469	-0.371	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CCO[C@]2(CCN(C(=O)[C@@H]3C[C@H](O)CN3)C2)C1	1781043009	IXHDUXKAIJYJTK-XGHQBKJUSA-N	405.495	-0.762	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@@]2(CN(C(=O)c3cc4n(n3)CCCNC4=O)CCO2)C1	1783893327	KUTXYTCBLLKSPU-SGTLLEGYSA-N	407.496	-0.222	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](CCC)NC(C)=O)C2)C1	1785439835	KDMYYTGGWOENBB-DCTNLQOOSA-N	420.510	-0.021	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(C)(C)NCCC#N)[C@H]2C1	1786858209	OODSAACPOCQJCH-UGUYLWEFSA-N	407.515	-0.241	30	20	HBED	
NC(=O)NCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/O[C@H]3CCCCO3)[C@H]2C1	1788661142	BIFHWQBIXGXVHV-LQGALOSXSA-N	411.459	-0.837	30	20	HBED	
CS(=O)(=O)c1cncc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C2(C#N)CC2)C3)c1	1794319092	QAZOAHGHOMBJLI-MIFYACCESA-N	418.475	-0.008	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H]1CCc2nc(O)nc(O)c2C1	1794387144	RPAJLBVFSMZYJX-FVCCEPFGSA-N	414.418	-0.281	30	20	HBED	
O=C(C/N=C/c1ccco1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1C(=O)C=CC1=O)C2	1797839240	XMBKNCZJULWUKZ-SCPACGMYSA-N	414.418	-0.787	30	20	HBED	
COc1cc(C#N)cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@@H]2CNC(=O)C2)C3)c1	1798579948	ZNZAIJFGQWVZBW-GGXPGOJBSA-N	412.446	-0.094	30	20	HBED	
N#Cc1cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C(O)O)C3)ccc1Br	1799707791	VHKNMMSZPCDXRC-DABQJJPHSA-N	424.251	-0.165	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O)C2	1800453728	MBYNYFQUGRWSDY-PFFSRIRZSA-N	407.467	-0.563	30	20	HBED	
O=C(CCn1cncn1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1801260921	XISFNKBZBQEOMU-KTZVYDJMSA-N	403.487	-0.271	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N[C@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825667253	PHNMBMZPKKLCRP-JQWIXIFHSA-N	408.436	-0.706	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cccc(S(C)(=O)=O)c1)CCO2	1830183465	ACMIOQJKTLPVGG-IBGZPJMESA-N	406.460	-0.207	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCOC3=O)CCO2)C1	1831012884	GZOFEHQFUNYLLK-HNAYVOBHSA-N	411.455	-0.514	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=C/C(=O)OCC)C2)C1	1831391144	IEXRQNBYBNEAHT-ZSUOFZKHSA-N	408.451	-0.400	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccnnc3O)C2)C1	1831433108	PPKVFOQKASMDMZ-KUHUBIRLSA-N	406.439	-0.157	30	20	HBED	
COc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)s1	1833425967	UEZHZQJNOKLNGM-SFHVURJKSA-N	408.432	-0.085	30	20	HBED	
CN1CCN(C2(C(=O)N3CCOC[C@]4(CN(C(=O)CCC#N)CCO4)C3)CC2)CC1	1835359074	WFFIEUJFWXEFKU-FQEVSTJZSA-N	419.526	-0.473	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CN1C(=O)C=CC1=O)CCO2	1840264318	UBRSFSNMPCVMQE-HXUWFJFHSA-N	403.435	-0.829	30	20	HBED	
Cn1c(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc(=O)n(C)c1=O	10909246	JHIFKEMAPWYYAO-UHFFFAOYSA-N	403.464	-0.538	30	20	HBED	
CN(CC(=O)N1CCCN(S(C)(=O)=O)CC1)S(=O)(=O)c1ccc(C#N)cc1	45336076	XWEVSONYXMCUPQ-UHFFFAOYSA-N	414.509	-0.327	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2cccc(-n3cc(C(=O)OC)nn3)c2)C1=O	410245847	NPDMTJFJFNIBRB-UHFFFAOYSA-N	412.362	-0.031	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N(C)[C@@H](C)CN1CCOCC1	435244517	FQLJIBCFCOHDOH-HNNXBMFYSA-N	411.466	0.565	30	20	HBED	
CN(CC(=O)NC[C@@](C)(O)CN1CCOCC1)S(=O)(=O)c1ccc(C#N)cc1	480492471	AYSQQTOITTUXKJ-GOSISDBHSA-N	410.496	-0.622	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCN1CCCS1(=O)=O	481247618	SWRWQTHOJNFLIQ-LBPRGKRZSA-N	400.482	-0.623	30	20	HBED	
CCS(=O)(=O)Nc1cc(OC)ccc1S(=O)(=O)NCCn1cnc(C#N)n1	511415160	NURDVZBVCDPZKE-UHFFFAOYSA-N	414.469	-0.102	30	20	HBED	
C=CCn1c(O)nnc1S(=O)(=O)CC(=O)NCCOc1ccc2c(c1)OCO2	556410732	WXISLQTWHQHARI-UHFFFAOYSA-N	410.408	-0.133	30	20	HBED	
COCCO[C@H]1COCC[C@@H]1NC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1	574598261	ZDAQAPQFDMSHMT-IRXDYDNUSA-N	417.466	-0.461	30	20	HBED	
CNC(=O)[C@]1(C)CCN(C(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	588869922	AHLNMHJLZLACSO-IIBYNOLFSA-N	411.462	-0.240	30	20	HBED	
CC(C)(CNC(=O)C(=O)Nc1ccccc1-n1cnc(C#N)n1)NS(C)(=O)=O	589400117	HSIVTUYOQNFSPK-UHFFFAOYSA-N	405.440	-0.479	30	20	HBED	
CCN1C(=O)[C@@H]2CN(C(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)CCN2C1=O	610584305	UNMLPIXRZQDMQP-HNNXBMFYSA-N	419.463	-0.013	30	20	HBED	
CCN1C(=O)[C@@H]2CN(C(=O)C(=O)Nc3cnn(-c4ncccc4C#N)c3)CCN2C1=O	613104987	CITYVIFYWITONS-AWEZNQCLSA-N	422.405	-0.428	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCCCN2CCN(c3ccncc3)CC2)C1=O	623230876	RXZGBBVHLQALIJ-UHFFFAOYSA-N	414.466	-0.313	30	20	HBED	
CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCC(=O)N1CCNCC1	726868549	GUBHYMHXVQXSBE-HNNXBMFYSA-N	421.523	-0.168	30	20	HBED	
C[C@H](OC(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)N(C)CCC#N	729815617	LBMKPCDVESEZBF-ZDUSSCGKSA-N	424.479	-0.030	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N(CCN2CCOCC2)CC(=O)OC)cc1	731882391	QEUFDGDTVHEMJU-UHFFFAOYSA-N	423.491	-0.455	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)NCCNS(=O)(=O)NC(C)C)c1	758160929	RZXDBLKICIKKTN-UHFFFAOYSA-N	402.498	-0.840	30	20	HBED	
N#Cc1cccc([C@H]2CN(CC(=O)NC(=O)N[C@H]3CCS(=O)(=O)C3)CCO2)c1	761757817	UJIZPNFYAKXWHW-JKSUJKDBSA-N	406.464	-0.056	30	20	HBED	
C=CCCn1cc(C(=O)N2C[C@H](O)[C@@H](N(C)C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C2)nn1	958905392	BZUGOTTZZXJXEM-IHDYTZLYSA-N	401.467	-0.079	30	20	HBED	
COCCN(CCC#N)c1nnc(CN2CCCC2=O)n1CC(=O)N1CCOCC1	1301810166	WQDUPIRGURBSSV-UHFFFAOYSA-N	419.486	-0.374	30	20	HBED	
N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NCCO)CC2)cc1	1332146394	YSTYFHXVRKTAIK-UHFFFAOYSA-N	408.480	-0.161	30	20	HBED	
COC(=O)c1ccc(N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c(C#N)n1	1458098214	PZLHNVXCBDKNIF-UHFFFAOYSA-N	408.484	-0.646	30	20	HBED	
CCS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N(C)C[C@@H](C)C#N	1710872545	YEYLSPQTZGIDQI-RYUDHWBXSA-N	406.534	-0.081	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(CO)on3)C[C@@H]21	1783531282	MNLPBGXWCGWOIU-IBKBTCHNSA-N	418.450	-0.381	30	20	HBED	
N#CCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cc3cn4c(nc3=O)SCC4)C[C@@H]21	1786370034	FNIUJXKMQSJYMQ-QEJZJMRPSA-N	417.491	-0.215	30	20	HBED	
C=C(C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](O)N3CCOCC3)[C@H]2C1)C(F)(F)F	1788655430	MFDJXTIPZZXSIR-AYMQEEERSA-N	421.416	-0.265	30	20	HBED	
N[C@@H](CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1)c1cccnc1	1791075958	IHQGGLUBVGAASY-QAETUUGQSA-N	400.435	-0.461	30	20	HBED	
C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@]3(O)CCN(C(=O)OC(C)(C)C)C3)[C@H]2C1	1791332742	HVHQQWKCLOVXEH-OSAWLIQMSA-N	421.494	-0.029	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)c4nccnc4C(N)=O)C[C@@H]32)CCC1	1792140899	JGAXZVJABZOZMN-IHRRRGAJSA-N	412.450	-0.137	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)n1cncn1)C2	1799305675	YTIUUOXRYNLETL-MPTYRVRUSA-N	405.455	-0.062	30	20	HBED	
NC[C@H](N)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)/C=N/O[C@@H]1CCCCO1)CC2	1817071510	MLEAHADBFVLYRL-XDQWTVINSA-N	410.500	-0.130	30	20	HBED	
COC(OC)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1831029516	QLOVSWHWKQVFGN-LJQANCHMSA-N	412.487	-0.656	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ncccn3)C2)C1	1835673270	ZQMPJDJNFOYPHZ-HXUWFJFHSA-N	416.482	-0.172	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](O)C(=O)N1CCO[C@]2(COCCN(C(=O)CC#N)C2)C1	1839385551	ASAVIHOJAAARFK-KDOFPFPSSA-N	412.443	-0.800	30	20	HBED	
NC(=O)CCC(=O)N1CCO[C@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1839864079	WXHPDEPHHYAQHD-VZBSEDMKSA-N	406.439	-0.580	30	20	HBED	
Cc1nccn1CCCC(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044417	WVZUFGLDESAHSZ-FQEVSTJZSA-N	418.450	-0.484	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)C3=NN(C)C(=O)CC3)C2)C1	1840166325	CMHIHZLYZUPDAQ-HXUWFJFHSA-N	404.467	-0.146	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CS(C)(=O)=O)C2)C1	1840292335	ISWJSJVHZDRIIL-SFHVURJKSA-N	400.497	-0.319	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)c2ccc3c(c2)S(=O)(=O)N=C2N=CNN23)C1=O	410115329	KLMHAEMWMLQKTN-CYBMUJFWSA-N	402.436	-0.043	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NCc1ccc(S(=O)(=O)CCO)cc1	410408962	BYYYCWMIDQYCBK-UHFFFAOYSA-N	405.498	-0.351	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NCC(C)C)sc(=Cc2ccnn2C)c1=O	523732848	JXJIFSWGUACYGK-UHFFFAOYSA-N	403.508	-0.045	30	20	HBED	
COc1ccc(C=c2sc(=C(C#N)C(=O)N3CCCC3)n(CC(N)=O)c2=O)s1	531909432	WJNCUVKVCPDCMJ-UHFFFAOYSA-N	418.500	-0.409	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(CCC(=O)Nc3ccc(C#N)cc3)CC2)CC1	532470309	HFJWZWJFOXXJQJ-UHFFFAOYSA-N	420.539	-0.003	30	20	HBED	
CCOC(=O)c1cnn(CC(=O)N2CCN(c3ncnc4c3cnn4C)CC2)c1C#N	542763828	MXWXGCANQYQGHO-UHFFFAOYSA-N	423.437	-0.043	30	20	HBED	
C=CCSCCNC(=O)C(=O)N1CCC[C@H](S(=O)(=O)N(C)CCOC)C1	552193613	SQSVZEFLQBGVDW-AWEZNQCLSA-N	407.558	-0.079	30	20	HBED	
C=CCSCCNC(=O)C(=O)N1CCC[C@@H](S(=O)(=O)N(C)CCOC)C1	552193614	SQSVZEFLQBGVDW-CQSZACIVSA-N	407.558	-0.079	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1	603581322	CYBJHLBLYXRGSW-ZNMIVQPWSA-N	417.532	-0.642	30	20	HBED	
COc1cc(C=c2sc(=C(C#N)C#N)n(CC(N)=O)c2=O)cc(OC)c1OC	727162823	XMHQUGMORCBGMG-UHFFFAOYSA-N	400.416	-0.552	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)NCCS(=O)(=O)NC[C@@H]2CCCCO2)CC1	732474840	XJLFZSWNKMRTQP-INIZCTEOSA-N	414.528	-0.354	30	20	HBED	
C[C@H](C(=O)OCC(=O)N(CCC#N)CCC#N)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1	745443082	CFNKFTRVTNFSFV-GLKFPVFTSA-N	402.407	-0.264	30	20	HBED	
C[C@H](CC(=O)N(C)C[C@@H](O)CN1CCOCC1)/N=C1/NS(=O)(=O)c2ccccc21	751430816	KSTAUDMAVRWYJT-HUUCEWRRSA-N	424.523	-0.345	30	20	HBED	
CC(C)NC(=O)C(=O)N1CCN(C(=O)C(=O)Nc2ccc(F)cc2OCC#N)CC1	761034567	RFWWQXRZGAGANN-UHFFFAOYSA-N	419.413	-0.138	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)[C@H]2CCCN2C(=O)C(F)(F)F)c1=O	775164848	ADRDTSXNDPQPLY-LLVKDONJSA-N	416.356	-0.334	30	20	HBED	
N#Cc1ccc(NCCNC(=O)C(=O)NCCNS(=O)(=O)c2ccccc2)nc1	786662706	KUPPBKMTIRLCFU-UHFFFAOYSA-N	416.463	-0.424	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccnn2C(C)C)c1=O	794644545	DYFOPUCVKHOKKR-UHFFFAOYSA-N	411.487	-0.318	30	20	HBED	
CN(C)C(=O)CN1CCC(NC(=O)C(=O)NCCNc2ccc(C#N)cn2)CC1	805370453	MTXGKIVANZPLCX-UHFFFAOYSA-N	401.471	-0.850	30	20	HBED	
N#CCNC(=O)CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	809065190	YRIURPFRXZJHDB-UHFFFAOYSA-N	400.844	-0.270	30	20	HBED	
CS(=O)(=O)CCn1ccc(NC(=O)CNS(=O)(=O)c2cccc(C#N)c2)n1	810433399	GVKMILXUNRQSBH-UHFFFAOYSA-N	411.465	-0.284	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)O[C@@H]1CCN(c3ccc(C#N)cc3)C1=O)c(=O)n2C	812598298	BIBMYRIGWGLEOQ-CQSZACIVSA-N	422.401	-0.346	30	20	HBED	
CCOCc1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1CCS(=O)(=O)N(C)C	1548175983	QYXPVUKFSYMWEP-HNNXBMFYSA-N	411.532	-0.117	30	20	HBED	
C[C@H](C(=O)N1CCC(NS(=O)(=O)NCC(F)(F)F)CC1)n1cnc(C#N)n1	1625566710	DPZBKUFXEAODCM-SECBINFHSA-N	409.394	-0.312	30	20	HBED	
N#Cc1cn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCOCC2)c(=O)nc1O	1632455001	MCGBDOUKUXVPNE-INIZCTEOSA-N	411.418	-0.593	30	20	HBED	
C[C@@H](C#N)CN(C)S(=O)(=O)N1CCN(S(=O)(=O)NCc2ccccc2)CC1	1655918968	LHVSUZMXKGYHRG-HNNXBMFYSA-N	415.541	-0.025	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CC[C@@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1778784942	BROQITFELGEGPV-YLGMEWQRSA-N	422.438	-0.407	30	20	HBED	
N#Cc1cc(CC(=O)N2CC[C@]3(C2)CN(C(=O)C2=NNC(=O)C2)CCO3)ccc1F	1781300512	RSYJJQBDWZRGLI-FQEVSTJZSA-N	413.409	-0.054	30	20	HBED	
O=C1NC[C@@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)/C=N/O[C@@H]4CCCCO4)C[C@@H]32)O1	1784579270	UAKUHSCUBOEVME-ZZHJNMDZSA-N	424.454	-0.397	30	20	HBED	
CN(C)c1ccncc1C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21	1785758738	HBGKGWCUFFNEGO-QRTARXTBSA-N	400.435	-0.171	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnc(C(F)(F)F)cn1)C2	1800776167	VRQPKSHCMDRLTJ-KEODLESXSA-N	412.324	-0.213	30	20	HBED	
Cc1nc(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@H](C)S)C3)C2)c(=O)[nH]c1C	1833391272	SXCAWGQVSAWXEF-UGSOOPFHSA-N	410.496	-0.225	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnsn3)CCO2)C1	1833526591	TZAFNGITNAYJFE-SFHVURJKSA-N	422.511	-0.110	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1837703741	HZWCTNUTPKBVSL-YWZLYKJASA-N	404.467	-0.173	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCC(=O)N3)C2)C1)C(F)(F)F	1839892396	LNPROPSKDOBOJY-MLGOLLRUSA-N	405.373	-0.160	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc4ccccc4n3)C2)C1	1840042876	SPFMYRMJASTUNG-OAQYLSRUSA-N	424.413	-0.212	30	20	HBED	
Cc1cnn([C@H](C)C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840043979	GPSBXPBDZZLTQO-DNVCBOLYSA-N	404.423	-0.703	30	20	HBED	
Cc1nn(C)c(C)c1CC(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044145	NKAOHIPUNZHAIK-HXUWFJFHSA-N	418.450	-0.876	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)/C=C/c3cnc[nH]3)CCO2)C1	1840341412	NHDKZKRTADROMJ-RELCYYESSA-N	402.451	-0.082	30	20	HBED	
O=C(CN1CCS(=O)(=O)CC1)N1CC2(CCCN2C(=O)C#Cc2ccccc2)C1	1842729776	BJUAAMTYHXKUMG-UHFFFAOYSA-N	415.515	-0.028	30	20	HBED	
Cn1c(=O)c2c(ncn2CCN2CCN(c3oc(C4CC4)nc3C#N)CC2)n(C)c1=O	29226855	ATYUPSRBHSDXLR-UHFFFAOYSA-N	424.465	-0.007	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)COCC(=O)N(C)[C@H]2CCN(CC=C)C2=O)C1=O	410143626	STEXSFLVJHNYAJ-HOTGVXAUSA-N	406.483	-0.506	30	20	HBED	
CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CN3CCOC[C@H]3C#N)CC2)c1	471244962	SELZXAVMKSJEEY-QGZVFWFLSA-N	420.491	-0.054	30	20	HBED	
N#Cc1cccc(CN2C(=O)CC[C@@H]2C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)c1	476000480	SHDUVPBFJYUWOZ-QGZVFWFLSA-N	422.449	-0.593	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@](C)(O)CN1CCOCC1	482515130	WPLKXZHRXOIDGK-KDOFPFPSSA-N	410.496	-0.576	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cccc(COC)c2)c(=O)n1CC(N)=O	525265636	YHMLPXORTMNUDE-UHFFFAOYSA-N	414.487	-0.429	30	20	HBED	
N#CC(C(=O)N1CCCC1)=c1sc(=Cc2ccc(C#N)s2)c(=O)n1CC(N)=O	530653658	NWSIJGWQDHXKBQ-UHFFFAOYSA-N	413.484	-0.546	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2cccnc2OCCC)CC1	552466136	TWZAMPXQXVQRFT-UHFFFAOYSA-N	403.483	-0.067	30	20	HBED	
COC(=O)C[C@H](C)N1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	575223252	PASXVSIALBDPGY-AWEZNQCLSA-N	408.480	-0.068	30	20	HBED	
N#CCCNS(=O)(=O)c1ccc(C(=O)NCCCN2CCC[C@@H]2C(N)=O)cc1	609352125	MONZBIYEOCHMNW-MRXNPFEDSA-N	407.496	-0.052	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCN(C(C)=O)CC2)cc1	730783336	KUKQKRUOMGJBJA-UHFFFAOYSA-N	420.491	-0.591	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)C(=O)Nc2ccc(N3CCNC(=O)C3)cc2)CC1	747991962	RLEIUJXBGUUWJR-UHFFFAOYSA-N	411.462	-0.451	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCS(=O)(=O)[C@@H]3CCCC[C@@H]32)c1=O	754008020	DKXJZODXJKNCAH-LSDHHAIUSA-N	410.496	-0.457	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(C(=O)CCn2cc(S(N)(=O)=O)cn2)[C@@H](C#N)C1	754390522	WHQZBFJDFWCFLG-LBPRGKRZSA-N	412.472	-0.108	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N[C@@H](C)COC)sc(=Cc2ccc(C)cn2)c1=O	761836008	NHQWKGCTSLNNEZ-AWEZNQCLSA-N	416.503	-0.086	30	20	HBED	
C[C@@H]1CN(Cc2ccccc2)CC1=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	771889302	APHPVEXQMXCRAR-CYBMUJFWSA-N	405.480	-0.130	30	20	HBED	
CC(C)(C)OC(=O)NC[C@@H]1CN(C(=O)C(=O)NC2CCN(CC#N)CC2)CCO1	805061123	MUFYVKBFKRRUGZ-OAHLLOKOSA-N	409.487	-0.157	30	20	HBED	
CNS(=O)(=O)CCn1c(C)nnc1N1CCN(c2nccnc2C#N)C[C@@H]1C	1748290964	KGCZQBOOAKYIBJ-LBPRGKRZSA-N	405.488	-0.488	30	20	HBED	
C=C(C(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H](O)N1CCOCC1)CCO2)C(F)(F)F	1783207817	WJGWAQGZYYSJLM-ZBFHGGJFSA-N	407.389	-0.415	30	20	HBED	
COCCOCCOCCOCC(=O)N1CC[C@]2(CN(C(=O)CC#N)CCO2)C1	1783681289	SABBZKGRESJNGB-LJQANCHMSA-N	413.471	-0.574	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCSC(=N)N)[C@H]2C1	1786846764	JPJPDZBMISFRNB-LSFZBXBFSA-N	423.539	-0.159	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@@H](NC)C(=O)O)[C@H]2C1	1786896231	ZWUXSVMIDXGJQE-ARKGTOAJSA-N	411.499	-0.398	30	20	HBED	
C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3O)[C@H]2C1	1789808536	DCJYWXGOYFAVPL-SIRPWMCASA-N	421.494	-0.173	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1nnc(C)o1	1795788992	MKTQYIHBBFOQSB-PXAQZEHQSA-N	403.439	-0.631	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1C(=O)C=CC1=O)C2	1799306471	GOZDSCKVDIJSQL-HBCWATKFSA-N	419.434	-0.990	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN(C)C(=O)C(=O)O	1800260598	GKTKDLODORCOIQ-IVSAIRAKSA-N	407.467	-0.113	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1O)C2	1800452776	ZOHHNCKLGFLHMW-WXQHOCMDSA-N	421.494	-0.173	30	20	HBED	
CC(=O)NCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2	1800540689	QGUBAIVUFDEYSG-XEMDLRDOSA-N	405.495	-0.199	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H](CNC(=O)[C@@H](N)CN)[C@H]1c1cccnc1	1808266659	AAFWWEQFOBKORR-SOLBZPMBSA-N	403.483	-0.117	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@H](CNC(=O)CN(C)C(=O)C(=O)O)[C@@H]1c1cccnc1	1812393381	JEQSEIOSEAKBHY-LNSITVRQSA-N	408.480	-0.051	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3[nH]cnc3C)C2)C1	1829766097	LNTRDVMFWHIQRJ-BBIZLLLXSA-N	417.466	-0.353	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3n[nH]cc3[N+](=O)[O-])C2)C1	1831396689	PTPQLLPITYKOJV-FZKQIMNGSA-N	421.410	-0.574	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(O)n(C)n3)CCO2)C1	1833407016	DGEUIOOJQWSPMU-QRWLVFNGSA-N	422.482	-0.231	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc(O)cn3)CCO2)C1	1834583268	IDGQLCCYYMACLK-YWZLYKJASA-N	403.435	-0.105	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@]3(CN(C(=O)C4=NNC(=O)C4)CCO3)C2)c1	1837363161	DNIHDDZLBNEDCV-HXUWFJFHSA-N	411.418	-0.496	30	20	HBED	
N#CCC(=O)N1CCC(OC2CCN(C(=O)c3cc(=O)n4[nH]cnc4n3)CC2)CC1	1837634294	ILGHGUVIIUAFKC-UHFFFAOYSA-N	413.438	-0.057	30	20	HBED	
Cn1ncc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1Cl	1838311316	RCIPCQJYMARTAT-QGZVFWFLSA-N	410.814	-0.769	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)c3nc4ncccn4n3)C2)C1	1840160341	DZFBKWQDBVNESD-YVEFUNNKSA-N	406.468	-0.487	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3C(=O)C=CC3=O)CCO2)C1	1840263987	BYCGKCUJWDYGJE-MGPUTAFESA-N	405.451	-0.420	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CC3(CCCN3C(=O)CN(CCO)CCO)C2)c1	1846034502	ZFPQEHXFNDPLQN-UHFFFAOYSA-N	404.442	-0.199	30	20	HBED	
CN(CC(=O)N1CC2(CCCN2C(=O)COc2ccccc2C#N)C1)C(=O)C(=O)O	1846980478	HFUKQGDMGOGTED-UHFFFAOYSA-N	414.418	-0.317	30	20	HBED	
CC(C)NS(=O)(=O)NCCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1	430445197	ITMDBAWGAREXPJ-LBPRGKRZSA-N	417.513	-0.826	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC[C@@H](CS(N)(=O)=O)C1	481769993	WBBZVFSPCVBTKY-GXTWGEPZSA-N	414.509	-0.248	30	20	HBED	
N#Cc1ccc(NC(=O)CN2CCN([C@@H]3CS(=O)(=O)C[C@H]3O)CC2)cc1Cl	498963160	GFCQROQMVBYIGG-HZPDHXFCSA-N	412.899	-0.074	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)[C@@H]1CC[C@H](C(=O)N2CCOCC2)O1	500929755	ZBOBTWNYRPVMMD-OIISXLGYSA-N	414.466	-0.208	30	20	HBED	
CN(CC(=O)NC[C@H]1CCCN1S(C)(=O)=O)S(=O)(=O)c1ccc(C#N)cc1	510150905	XGNJWHATDIMTBH-CQSZACIVSA-N	414.509	-0.281	30	20	HBED	
CCC(CC)(NC(=O)C1CN(CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)C1)C(N)=O	513265580	GMDDEGPLIFEWEH-QGZVFWFLSA-N	420.558	-0.229	30	20	HBED	
C=CCCOCCNC(=O)C(=O)N1CCN(S(=O)(=O)c2csc(C)n2)CC1	517427994	KZZCZXQIHBFNJJ-UHFFFAOYSA-N	416.525	-0.007	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC(n3cc(C(=O)OC)nn3)CC2)C1=O	544769522	OBWRWFWVFUDQNL-UHFFFAOYSA-N	404.383	-0.795	30	20	HBED	
N#Cc1ccc(N2CCC[C@@H](NC(=O)C(=O)N3CCN4CCOC[C@@H]4C3)C2=O)cc1	573239185	AVMZMOUFZXSECQ-ZWKOTPCHSA-N	411.462	-0.287	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cc(F)c(F)c(F)c2)c(=O)n1CC(N)=O	609074611	YDJVOBDDHPMFEO-UHFFFAOYSA-N	424.404	-0.158	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)[C@H](NC(=O)C3CC3)[C@H](C)O)CC2)o1	745738811	IRDRQIXKMIYYDD-MEDUHNTESA-N	419.438	-0.678	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cccc([C@]3(C)NC(=O)NC3=O)c2)CC1	769020445	DQHGGBMTKSSSFL-NRFANRHFSA-N	411.462	-0.362	30	20	HBED	
CC(C)(C)OC(=O)N1CC(NC(=O)CNC(=O)c2ccc(C#N)cc2)(C(N)=O)C1	798248733	KWCPHWFTKFAXQP-UHFFFAOYSA-N	401.423	-0.121	30	20	HBED	
N#Cc1cccc(N2CCN(C(=O)C(=O)NC[C@H]3COC4(CCOCC4)O3)CC2)n1	806711619	KSZYFEMSRGUGMB-INIZCTEOSA-N	415.450	-0.360	30	20	HBED	
CN(C(=O)C/N=C1/NS(=O)(=O)c2ccccc21)[C@@H]1CCN(S(C)(=O)=O)C1	816816055	LGPYXZYIDWKLDT-LLVKDONJSA-N	400.482	-0.783	30	20	HBED	
CN(C(=O)CN1CCN(C(=O)Cn2cc(C#N)c(O)nc2=O)CC1)C1CCCCC1	1143909772	RFTAHXVVIDNQCR-UHFFFAOYSA-N	416.482	-0.244	30	20	HBED	
CN(CCC#N)S(=O)(=O)NC[C@@]1(C)CCN(S(=O)(=O)N(C)CCC#N)C1	1325160175	GXZYCJGLWBYXLN-CQSZACIVSA-N	406.534	-0.531	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)N1CCC(NC(=O)N2CCOCC2)CC1	1669996724	MLLYZFHGAPVCLI-UHFFFAOYSA-N	403.505	-0.401	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CCN1CCCS1(=O)=O	1723622578	UNHYJLYAYSKYNR-ZDUSSCGKSA-N	411.488	-0.819	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1779319100	UNUQJNBHIPCRPE-ODSDJFLOSA-N	423.514	-0.561	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CNC(=O)C(F)(F)F)C1	1782236604	YHENTWNEBSASAJ-BDJLRTHQSA-N	419.356	-0.733	30	20	HBED	
CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783558172	PFAYUWSQDZEQPE-JLTOFOAXSA-N	421.450	-0.086	30	20	HBED	
C[C@H](Nc1cnccn1)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21	1788630778	ZNZZQUOTTZQVRN-AJNGGQMLSA-N	401.423	-0.655	30	20	HBED	
C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](CCN)NC(=O)OC(C)(C)C)C[C@@H]21	1790790544	JSFNDFMCSMYCIJ-JONQDZQNSA-N	408.499	-0.159	30	20	HBED	
Cc1cn(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C(C)(C)C#N)C[C@@H]32)c(=O)nc1O	1792130158	CXWIYKPFKPRFEA-KKUMJFAQSA-N	417.466	-0.213	30	20	HBED	
CN1CCN(C2(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)C(C)(C)C#N)CC2)CC1	1792633282	JOWDEMBMYQYDPJ-BJWYYQGGSA-N	403.527	-0.094	30	20	HBED	
C=CCOCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@H]1NC(=O)NC1=O	1793941530	NLGUSJWREPOPMY-UMPJEAMMSA-N	408.455	-0.843	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1n[nH]c2c1CS(=O)(=O)C2	1796387246	RTSQYACXVNKVCT-JGPRNRPPSA-N	406.420	-0.822	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](CC)NC(N)=O)C2	1799305219	VOJZKHYXLLPGQM-HLPPOEQASA-N	410.471	-0.468	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N[C@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825674286	GFNWOXWQUVFKFC-HUTHGQBESA-N	409.420	-0.241	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C)[nH]n3)C2)C1	1829768552	AXEOGOGZXJKCNW-BBIZLLLXSA-N	417.466	-0.353	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)C(OC)OC)CCO2)C1	1831033037	CBTFBASGTSUALO-LIRRHRJNSA-N	400.472	-0.365	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CNC(=O)O1)CCO2	1831564009	RVYSEDVFUGQFKP-HNAYVOBHSA-N	411.455	-0.466	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(COCCN(C(=O)Cn3ccnn3)C2)C1	1837442263	VAYJPSSFYMNHDS-MRUVXERFSA-N	419.486	-0.794	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1837728094	SJFXBBOLOMADAT-YLJYHZDGSA-N	407.467	-0.993	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)COc3ccc(O)nn3)CCO2)C1	1839670597	QRHFULKGZHPSHQ-SJKOYZFVSA-N	412.468	-0.664	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)NC(=O)c3ccccn3)C2)C1	1839810301	PPCMALPZRZVTNX-MGPUTAFESA-N	400.435	-0.711	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)C[C@](C)(O)CC(=O)O)CCO2)C1	1840181507	BUISJZVIDNAKDA-AFAVFJNCSA-N	404.485	-0.623	30	20	HBED	
CN1CCN(CC(=O)N2CC3(CCCN3C(=O)/C=N/O[C@H]3CCCCO3)C2)CC1	1844300870	DMVSVIYXEQNYIJ-IOVUBPJKSA-N	407.515	-0.034	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NC[C@@H]2CCCN(c3nccn4cnnc34)C2)CCO1	409484666	GSFTUQJUSZBRLE-UONOGXRCSA-N	406.472	-0.601	30	20	HBED	
CC(C)NS(=O)(=O)NCCNC(=O)N1C[C@H](C#N)[C@@]2(C1)C(=O)Nc1ccccc12	429192440	RHWFUMYIUWRJFJ-SCLBCKFNSA-N	420.495	-0.126	30	20	HBED	
COC(=O)[C@H]1[C@@H](C(=O)OC)[C@H]2CC[C@H]1N2C(=O)C(=O)Nc1ccn(CCC#N)n1	442317842	RPDRUXPCOCKWAA-OXHZDVMGSA-N	403.395	-0.313	30	20	HBED	
COC(=O)CN(CC#N)CC(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1	471155798	DTGBOAKUWBJKAZ-UHFFFAOYSA-N	413.456	-0.877	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(C(C)(C)C(N)=O)CC1	482394285	GJZRJVWIZPPWFD-CYBMUJFWSA-N	407.496	-0.367	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)N[C@@H]2CCC(=O)N[C@H]2c2cnn(CC)c2)CC1	487730628	LIAIPHANIVXYDU-APWZRJJASA-N	417.514	-0.148	30	20	HBED	
COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1	497019713	MTRKDXRCOAMNKF-NHYWBVRUSA-N	405.436	-0.151	30	20	HBED	
COc1ccc(C(=O)N2CCN(CC#N)CC2)cc1S(=O)(=O)N1CCOCC1	508058479	NTOVMJVRKZQLIN-UHFFFAOYSA-N	408.480	-0.003	30	20	HBED	
CCNS(=O)(=O)[C@@H]1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)C1	536604915	NVNYNDZCRCOUSU-OAHLLOKOSA-N	414.509	-0.281	30	20	HBED	
Cc1cnn(C)c1C=c1sc(=C(C#N)C(=O)CC(C)(C)C)n(CC(N)=O)c1=O	552007509	JXAQRWNERRCLOH-UHFFFAOYSA-N	401.492	-0.055	30	20	HBED	
COc1cc(C#N)ccc1NC(=O)C(=O)N1CCCN(S(=O)(=O)N(C)C)CC1	569631123	ALYPJHXAKKFZNK-UHFFFAOYSA-N	409.468	-0.154	30	20	HBED	
CN(C)S(=O)(=O)N1CCN(CN2C(=O)N[C@](C)(c3cccc(C#N)c3)C2=O)CC1	725764694	ABTAMLYZGCYSAK-GOSISDBHSA-N	420.495	-0.293	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NCc2cnn[nH]2)c1	783936118	JWRVUZAUPZIAQU-KGENOOAVSA-N	405.440	-0.128	30	20	HBED	
CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)[C@@H]1CC(=O)N(c2ccc(C#N)cc2)C1	1322098118	FPKBJVLVROEDSD-HUUCEWRRSA-N	418.475	-0.327	30	20	HBED	
C[C@@H]1C[C@@H]1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1	1693591723	JZNXKMXSAQYNGQ-KBXIAJHMSA-N	410.500	-0.004	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](C)ON=C(C)C)C2)C1	1781396013	GZIRWZJUUBXEMM-QOKNQOGYSA-N	412.487	-0.232	30	20	HBED	
O=C(COCCO)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC3(O)CCCCC3)C[C@@H]21	1789917055	WLPASBKFGOGVOC-BZSNNMDCSA-N	408.495	-0.326	30	20	HBED	
N#Cc1ccccc1OCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CNC(N)=O)C[C@@H]21	1792148386	AXOCGPJWJZRMKG-ZOBUZTSGSA-N	415.450	-0.415	30	20	HBED	
C=CCOCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1ccncc1=O)C2	1793352173	ACLSKNDOMPXDCA-CWPLJXCYSA-N	404.467	-0.184	30	20	HBED	
C=CCC(F)(F)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](O)NC(=O)OCC	1797588389	KQTRVUHGKQRIGB-GFQSEFKGSA-N	405.398	-0.148	30	20	HBED	
CC(=O)N(C)[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@@H]1CCCCO1	1797811612	QNMQTICLMBUWPA-GAEGALSESA-N	424.498	-0.028	30	20	HBED	
CNC(=O)CC(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1831275102	VITCGLJTHXSYSL-CIPMJJFUSA-N	409.487	-0.949	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)Cc1cn3nc(C)sc3n1)CCO2	1832110677	UGPHFBMSGXEXSV-SFHVURJKSA-N	403.464	-0.269	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCC(N2CCC(NC(=O)Cn3cnnn3)CC2)CC1	1834876242	UDWDPOKQLCOCDW-KRWDZBQOSA-N	419.530	-0.182	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(F)F)CCO2	1835448840	QJJBWWDVKAAHGQ-XDXAGZTOSA-N	401.410	-0.044	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)NC1CCN(C2CCN(C(=O)C3(C#N)CC3)CC2)CC1	1835644563	UXRUHOXAAXKKPB-QGZVFWFLSA-N	421.498	-0.074	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3cc(C)cn3)CCO2)C1	1836195654	UMMJWOWPDQCHTE-YLJYHZDGSA-N	404.467	-0.314	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)CSC(=N)N)C2)C1	1837396306	ATYZKZPFBPNMRQ-UGSOOPFHSA-N	414.528	-0.357	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(OC2CCN(C(=O)c3cnc(O)nc3O)CC2)CC1	1838078177	ZIZUQBSMCMZSFY-UHFFFAOYSA-N	418.406	-0.412	30	20	HBED	
COc1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)ccc1O	1838975879	WTBKWQRHVKMAFT-HXUWFJFHSA-N	418.402	-0.441	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ncnn3C)C2)C1	1839224434	SEITYKYKMKRKQZ-KSSFIOAISA-N	408.459	-0.314	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(COCCN(C(=O)c3c[nH]c(=O)cn3)C2)C1)C(F)(F)F	1839893627	GJARFYWUVWZVOT-MRXNPFEDSA-N	416.356	-0.042	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cccnc3Cl)C2)C1	1840040451	LWNHXIVCPLPUSL-GOSISDBHSA-N	407.810	-0.107	30	20	HBED	
Cc1ccccc1OCC(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041472	OKYRWIWRTVYAJH-OAQYLSRUSA-N	416.430	-0.082	30	20	HBED	
CNC(=O)[C@H]1CCCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	55015519	BAMWGMWILMDQND-MRXNPFEDSA-N	419.507	-0.398	30	20	HBED	
N#Cc1c(F)cccc1-n1ccc(NC(=O)C(=O)N2CC[C@H](S(N)(=O)=O)C2)n1	440274764	YDRPSQJYCKOYQW-JTQLQIEISA-N	406.399	-0.289	30	20	HBED	
CCN(CCC#N)C(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	446869894	DQKBJWVOPHYAQG-UHFFFAOYSA-N	407.452	-0.492	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2cc(C(=O)OC)cc(S(C)(=O)=O)c2)C1=O	468203552	XWIGDMQSETZQAR-UHFFFAOYSA-N	423.403	-0.208	30	20	HBED	
Cn1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(O)nc1=O	514421850	QHPGRRRMTNOCCF-UHFFFAOYSA-N	403.420	-0.496	30	20	HBED	
COC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)C(=O)N2CCO[C@@H](C#N)C2)cc1	520700485	QIIBMRXWLRSJJS-JSGCOSHPSA-N	410.452	-0.311	30	20	HBED	
N#CCNC(=O)CNC(=O)NCc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1	561498994	KLQDMJLWRKPPQQ-CQSZACIVSA-N	409.468	-0.417	30	20	HBED	
CNS(=O)(=O)C[C@H]1CCCN1C(=O)C(=O)Nc1ccccc1-n1cnc(C#N)n1	582092694	CUBDUHMAOLHQGY-GFCCVEGCSA-N	417.451	-0.382	30	20	HBED	
N#C[C@@H]1CN(C(=O)C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)CCO1	609282749	LFFVFRMSPFIZRZ-PBHICJAKSA-N	414.418	-0.610	30	20	HBED	
CCC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc2c(c1)OCCO2	771897665	JNYRLDUEEJNGCU-UHFFFAOYSA-N	408.436	-0.052	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cnn(C=C)c2)c(=O)n1CC(=O)N(C)C	772305473	ZLXUQEMZYFWOTP-UHFFFAOYSA-N	412.475	-0.900	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)NCCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	787776583	JLMOSDRGJDDCSH-WMHQRMGPSA-N	422.445	-0.595	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@@H]3CN(C(=O)[C@@H]4OC[C@@H]5COCC[C@@H]54)C[C@@H]32)[nH]1	960259053	LPULRVQTSCWQCN-GTAFRQKCSA-N	400.435	-0.010	30	20	HBED	
CCn1c(=C(C#N)C(=O)N2CCS(=O)(=O)CC2)sc(=Cc2ccccn2)c1=O	1318740133	QHIQADKOXFVNEE-UHFFFAOYSA-N	418.500	-0.915	30	20	HBED	
CC(=O)N1CCN(CCn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)CC1	1541005163	LJTKKDASQJIUAH-JKSUJKDBSA-N	416.486	-0.878	30	20	HBED	
CCn1cc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCO[C@H](C#N)C2)cn1	1766950021	LFXAXEMZCYIAPL-GXTWGEPZSA-N	408.488	-0.118	30	20	HBED	
CCNC(=S)NCC(=O)N1CC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1782644798	SFWXROWETYHMKU-PPRFWAEMSA-N	424.571	-0.228	30	20	HBED	
N#CC1(C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)CN2C(=O)CNC2=O)C3)CCC1	1783123543	QDXKHBJNGLNZMI-JLTOFOAXSA-N	417.466	-0.254	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)CC(N)=O)C[C@@H]21	1789890049	IBUIBCKVBDVTLT-VGWMRTNUSA-N	409.483	-0.013	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1CCOCC1	1795469827	NOKIDIVNFHYSLK-XEMDLRDOSA-N	423.510	-0.192	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1CC1)C2	1797787042	WHZCFYUJXPYGAI-SFNKJDCFSA-N	406.435	-0.516	30	20	HBED	
CS(=O)(=O)CCC(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812882711	QCYZHOQHBMXEGF-KBXCAEBGSA-N	407.448	-0.390	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1CCOC[C@]2(CN(C(=O)CC[C@@H](N)C(N)=O)CCO2)C1	1835743892	RIPFSUFMSSCWPO-LZJOCLMNSA-N	422.526	-0.196	30	20	HBED	
C[C@@H](S)C(=O)N1CCC(OC2CCN(C(=O)CC[C@@H](N)C(N)=O)CC2)CC1	1837883132	FFXUUNAAOZFRBI-IUODEOHRSA-N	400.545	-0.104	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)CNC(=N)N)C3)C2)c1	1838906007	LMSAFPWNGIXOJH-LJQANCHMSA-N	400.439	-0.889	30	20	HBED	
COC(=O)NCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)ON=C(C)C)CCO2	1839228934	TYJBWWUMJSDUDN-KBXCAEBGSA-N	414.459	-0.400	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)n3nc(C)ccc3=O)C2)C1	1839808289	OWUQEXWSMNANGV-HXUWFJFHSA-N	402.451	-0.624	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCN3C(=O)C=CC3=O)C2)C1	1839839024	UXZITYCQWDBJFZ-IERDGZPVSA-N	419.478	-0.030	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](O)NC(=O)OCC)C2)C1	1839842583	ZXLFRAQKFQFDFU-YZVOILCLSA-N	413.471	-0.281	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3nccc4nc[nH]c34)C2)C1	1840041866	LPXRXEURBCZYLL-LJQANCHMSA-N	413.390	-0.884	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)Cn2cc([N+](=O)[O-])cn2)C1	1841998471	IPQIWXJOOVUIQK-PLNGDYQASA-N	402.411	-0.147	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(CC(=O)NC3(C#N)CCCCC3)CC2)CC1	51767921	KFRWADVPEZOBCW-UHFFFAOYSA-N	412.560	-0.561	30	20	HBED	
C=CCNC(=O)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	540727231	CFVXHAOIXWADMT-UHFFFAOYSA-N	403.482	-0.712	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)N1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1	603581319	CYBJHLBLYXRGSW-KFWWJZLASA-N	417.532	-0.642	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1	728570412	CLIHXUWQRDHDGV-UHFFFAOYSA-N	401.486	-0.159	30	20	HBED	
CS(=O)(=O)NCCn1c(=C(C#N)C#N)sc(=Cc2cccc(F)c2F)c1=O	730801664	FQVXQRDVWDYCGF-UHFFFAOYSA-N	410.427	-0.236	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N(C)CC(=O)N2CCC[C@H](C(=O)O)C2)cc1	777369081	IHCBMNSWFFGNBS-HNNXBMFYSA-N	421.475	-0.007	30	20	HBED	
CCNC(=O)CNC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1	918246778	ZVFGIVYVEDBCSO-KGENOOAVSA-N	409.468	-0.310	30	20	HBED	
CNS(=O)(=O)c1ccccc1N1CCN(c2[nH]c(=O)n(C)c(=O)c2C#N)CC1	1611924106	VJCZBJNVILWQMJ-UHFFFAOYSA-N	404.452	-0.820	30	20	HBED	
CNC(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1769340749	XRPCWTTUOSKXDI-OAHLLOKOSA-N	400.487	-0.287	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)c3cc(O)nc(O)n3)CCO2)C1	1778970850	JCRZKEYBOGVUNH-BFUOFWGJSA-N	406.439	-0.096	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](O)N3CCOCC3)C2)C1	1779092323	NHVBHTRXSYWEHT-FTRWYGJKSA-N	411.499	-0.960	30	20	HBED	
COc1ccccc1OCC(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783557347	ZMDSYVDZJPAMLI-HXUWFJFHSA-N	402.403	-0.008	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H]1CC(=O)N(C3CCCC3)C1)CCO2	1783558430	ZCYQUZPXQISKEK-QVKFZJNVSA-N	417.462	-0.305	30	20	HBED	
C[C@@H](C(=O)N1CC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2)n1cncn1	1784474306	HJHSVDUONJGDCK-HNAYVOBHSA-N	403.487	-0.049	30	20	HBED	
O=C(CN1C(=O)CNC1=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#Cc1ccccc1)C2	1793761810	BTYKIRCNGRFKJX-CWPLJXCYSA-N	410.430	-0.821	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc(C#N)cc1)C2	1797584568	OHUAAHOOWWIEMV-KYHPRHEASA-N	416.434	-0.174	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O)[S@@](=O)c1ccccc1	1800779062	PHUFUINUNICHOE-UZHJIGFCSA-N	418.471	-0.140	30	20	HBED	
CN(CC(=O)N1CC[C@H](CNC(=O)C2(C#N)CC2)[C@H]1c1cccnc1)C(=O)C(=O)O	1806859666	VXVCLEUUGMXYIQ-GDBMZVCRSA-N	413.434	-0.066	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@@H](CNC(=O)COCCO)[C@@H]1c1cccnc1	1808591556	VCTUSNVZLDOMAF-ZTWVJJDTSA-N	416.478	-0.045	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=C\C(=O)NC3CC3)C2)C1	1831395986	FFYSNVDDIUFTEG-CXJFKTAMSA-N	419.478	-0.684	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cccc(=O)n3C)CCO2)C1	1833869328	IYGUAGWVKYBPRT-IERDGZPVSA-N	417.462	-0.506	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)COCCOC)CCO2)C1	1835240075	PFYAWYLBXVFYOB-LPHOPBHVSA-N	400.472	-0.303	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CSC(=N)N)CCO2)C1	1835514014	VJBLTMAVGWTYDL-DYVFJYSZSA-N	415.516	-0.130	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCN(C)CC3)C2)C1	1839841982	HEKOIWBTWCVFNC-GHTZIAJQSA-N	408.543	-0.098	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C2)C1	1840157793	ATXOHRNYMDJTIZ-WBMJQRKESA-N	413.456	-0.434	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC2CCN(S(=O)(=O)C(C)(C)C)CC2)C1=O	427274853	JYWXKVYYBNYIGU-UHFFFAOYSA-N	414.484	-0.328	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)CN1CCN(S(C)(=O)=O)CC1	461742145	VMDLATMQNZEWJG-UHFFFAOYSA-N	403.468	-0.037	30	20	HBED	
N#CCCCN1C(=O)CCc2cc(NC(=O)C(=O)N3CCO[C@H](C(N)=O)C3)ccc21	471078005	VGEWNNXDKMGGCS-INIZCTEOSA-N	413.434	-0.079	30	20	HBED	
C=CCn1c(-c2ccccn2)nnc1S(=O)(=O)CC(=O)N[C@@H](C)C(=O)N(C)C	507462564	YXCIEXFNVBWAAO-LBPRGKRZSA-N	406.468	-0.107	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)cc1Cl	508150764	UEUABYACXBUHKF-LSDHHAIUSA-N	419.912	-0.012	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)C(=O)N(CCO)C3CCOCC3)C2=O)cc1	515906332	MXLISXIDHXJGSB-GOSISDBHSA-N	414.462	-0.225	30	20	HBED	
C[C@H](C#N)CNC(=O)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1	537010517	NJPDVHBBHFHGTH-CYBMUJFWSA-N	423.495	-0.012	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)C(=O)NCCCC#N	542315710	UHHQEXPBYUJYMN-UHFFFAOYSA-N	423.495	-0.010	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)N1CCN(CCOC)C(=O)C1	544212551	LTGXMDVHMACXTA-UHFFFAOYSA-N	404.423	-0.161	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N(C)[C@@H]1CCN(S(C)(=O)=O)C1	561064611	MZRVCUZPTKHTDW-GXTWGEPZSA-N	414.509	-0.283	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)N[C@@H]2CCN(C3CCOCC3)C2=O)cc1	589440520	DGKIHIPFCNYZAS-MRXNPFEDSA-N	406.464	-0.267	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCC3(C2)OCCO3)CC1	729266913	QUFAIUBGEAAIPV-UHFFFAOYSA-N	420.491	-0.160	30	20	HBED	
CS(=O)(=O)CCn1c(=C(C#N)C#N)sc(=Cc2ccc3c(c2)CCO3)c1=O	729673275	WMTJDTZXNZQAIU-UHFFFAOYSA-N	401.469	-0.084	30	20	HBED	
COCc1nc2n(n1)C[C@H](NC(=O)CC/N=C1/NS(=O)(=O)c3ccccc31)CC2	758328514	RSLDBOPOJCHMCP-GFCCVEGCSA-N	418.479	-0.016	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC([C@]2(C)NC(=O)NC2=O)CC1)c1cc[nH]n1	772330795	OLCGBTFYAXYHNF-SFHVURJKSA-N	420.426	-0.470	30	20	HBED	
COC(=O)c1cn(CCOC(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)nn1	774605892	QYAIPDZPXSBLMI-NSHDSACASA-N	407.408	-0.153	30	20	HBED	
COC(=O)CC[C@@H](NC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21)C(=O)OC	791756841	LTLIWNAWTNUQAS-GFCCVEGCSA-N	411.436	-0.274	30	20	HBED	
Cn1cnc([C@@H]2CN(C(=O)[C@@H]3OC[C@@H]4CCC[C@@H]43)C[C@H]2NCC(=O)NCC#N)c1	1130632843	SXHJAVWRHPBRQZ-IMYGGXQCSA-N	400.483	-0.241	30	20	HBED	
CN1CCN(C(=O)c2ccc(CNC(=O)Cn3cc(C#N)c(O)nc3=O)cc2)CC1	1290911321	LSJZBTROIWWOQE-UHFFFAOYSA-N	410.434	-0.475	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cnn(CC)c2)c(=O)n1C[C@@H]1CCOC1	1335129306	YQACRPBVZMSUJQ-AWEZNQCLSA-N	413.503	-0.032	30	20	HBED	
C=CCCn1cc(C(=O)NC2(CCO)CN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C2)nn1	1756082469	CQUAEWBIXCFAAK-VUBIOHBQSA-N	401.467	-0.029	30	20	HBED	
Cn1ncnc1C(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1779101689	TXRJNUNDXHKBTL-LDSVYWLUSA-N	406.443	-0.212	30	20	HBED	
O=C(/C=N/N1CCCCC1)NC[C@@]12CCCO[C@@H]1CCN(C(=O)COCCO)C2	1779366089	NWBSSTAAQGSTID-ALQCXSEESA-N	410.515	-0.019	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cnc(O)nc1O)C2	1782010138	LJBKMHUGFCYSTK-KZULUSFZSA-N	404.379	-0.897	30	20	HBED	
O=C(C#Cc1ccccc1)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3C(=O)CNC3=O)C[C@@H]21	1786558265	PGZDULKEPYFPSI-BZSNNMDCSA-N	424.457	-0.430	30	20	HBED	
O=C1CC[C@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/O[C@H]2CCCCO2)C3)CN1	1792580981	YBWKBOXFUCJPFN-WHFOXSOYSA-N	422.482	-0.369	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1CCN(C)CC1	1795446407	RUHRIIMHSYGILH-DMUMMCEESA-N	422.570	-0.213	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O	1799198134	SCHWDIBLFGFCTC-LBKYZSNHSA-N	407.467	-0.563	30	20	HBED	
C[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1cn3c(nc1=O)SCC3)C2	1800987234	CIWPZQUBDMBZMM-DNVSUFBTSA-N	424.548	-0.201	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)CNC(N)=O)C3)C2)cc1	1829908741	KEPWVKMRZKSWKI-FQEVSTJZSA-N	415.450	-0.775	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)COc3cccnn3)C2)C1	1831401546	BOJIEMRNVRPMOK-UZLBHIALSA-N	418.450	-0.650	30	20	HBED	
Cc1ccc(CCC(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)nc1	1832995716	UAMPVHLAAQDTOA-NRFANRHFSA-N	415.446	-0.133	30	20	HBED	
N#CCC(=O)N1CCO[C@]2(COCCN(C(=O)CN3C(=O)CSC3=S)C2)C1	1834767597	MASMVGYDZVVIBH-MRXNPFEDSA-N	412.493	-0.783	30	20	HBED	
CNC(=S)NCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835344427	CWTBBXQFKFFYRJ-GOSISDBHSA-N	409.512	-0.769	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)/C=C\C(=O)NC3CC3)CCO2)C1	1837247806	FAWMTFOKLUOAHU-CXJFKTAMSA-N	421.494	-0.131	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ncn(C)n3)C2)C1	1837394511	CFIPXLQPYXYXPF-AUUYWEPGSA-N	407.471	-0.542	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)COCCO)CCO2)C1	1839194692	KSFYEAKOZQNURB-BEFAXECRSA-N	400.472	-0.975	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccncc3=O)CCO2)C1	1839662655	YJIMZTGVSDLEOP-MJGOQNOKSA-N	424.523	-0.346	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3cccc(F)c3)C2)C1	1840041589	VYVHXZWGARCLIB-FQEVSTJZSA-N	404.394	-0.087	30	20	HBED	
CC(=O)O[C@@H](C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)C(C)C	1840042408	TZNYUPDQSTXFQK-IEBWSBKVSA-N	410.423	-0.882	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)C(=O)Nc3cccnc3)C2)C1	1840161516	RVVGGGZHCNTJSF-SCLBCKFNSA-N	408.480	-0.205	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)C(F)(F)F)C2)C1	1840844632	GNUREYBRLFSCOC-INIZCTEOSA-N	405.373	-0.465	30	20	HBED	
COc1ccc(C(=O)N2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)cc1OC	24209749	PELMGLYQNOBEBE-UHFFFAOYSA-N	413.434	-0.065	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)NCCCN(C)S(=O)(=O)N(C)C[C@@H](C)C#N	409499464	JXWSBPCBCVIWAF-KGLIPLIRSA-N	408.550	-0.430	30	20	HBED	
CCCCn1c(N)c(N(CCOC)C(=O)[C@@H](C)N2CCO[C@@H](C#N)C2)c(O)nc1=O	436119402	CPUOEAUQRNINBB-KGLIPLIRSA-N	422.486	-0.077	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2ccc(C(=O)OC)cc2)c(=O)n1Cc1ccon1	531684090	PERYFKYQPQLYAF-UHFFFAOYSA-N	424.438	-0.018	30	20	HBED	
N#Cc1ccc2c(c1)N(C(=O)C(=O)NCCNS(=O)(=O)Cc1ccon1)CC2	555771917	JVFOFYPJSBMMEZ-UHFFFAOYSA-N	403.420	-0.329	30	20	HBED	
N#C[C@H]1CN(C(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1	611643150	JXYAKCGDQJGOHI-DYEKYZERSA-N	410.408	-0.530	30	20	HBED	
CC(=NN[C@@H]1CCS(=O)(=O)C1)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1	729817981	AVEIRCNYTDAMCP-CYBMUJFWSA-N	423.538	-0.087	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCNC(=O)[C@@H]2c2ccccc2F)c1=O	784029084	AJPDRRVLKQASRR-INIZCTEOSA-N	415.425	-0.187	30	20	HBED	
N#Cc1ccc(F)c(CNC(=O)C(=O)NCCS(=O)(=O)N2CCSCC2)c1	804870239	UZLHPLPWZBKOIP-UHFFFAOYSA-N	414.484	-0.192	30	20	HBED	
N#Cc1nccc(N2CCN(C(=O)[C@@H]3C[C@H]4CC[C@@H]3O4)[C@@H]3CS(=O)(=O)C[C@@H]32)n1	1054788026	LKGITNLCTLOMSB-QMIVOQANSA-N	403.464	-0.270	30	20	HBED	
CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)NCCN/C(O)=C1/N=CC=CC1=O	1338910046	OHSSKTTXUCIZCB-UPTRSRDDSA-N	406.487	-0.245	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)N1CC[C@]2(CN(C(=O)CCC#N)CCO2)C1	1779177718	UYHPYZZRFVUORY-LIRRHRJNSA-N	400.439	-0.271	30	20	HBED	
CCOC(=O)c1cc(C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)ccn1	1783567175	SKIGMGFIGQPIOB-FQEVSTJZSA-N	415.402	-0.210	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1784114968	GIKIDKVUOXXJIZ-VLIAUNLRSA-N	405.451	-0.686	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)/C=C/c3ccc(O)c(O)c3O)C2)C1	1785510228	HGFJPHLQVOLITF-WLMDGNKMSA-N	416.386	-0.266	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](O)N3CCOCC3)[C@H]2C1	1788646078	QWMMYDTUGCPGOX-SIBFUHKCSA-N	415.556	-0.429	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3cnnn3)C[C@@H]21	1788657756	GVYGKLDMNFJXKA-WMTMBFGQSA-N	421.458	-0.818	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1C(=O)C=CC1=O	1793613696	QSZVWHGSROFLLV-YGTYGHESSA-N	419.478	-0.536	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1C(=O)C=CC1=O	1802534708	MYYUTEWTPFLCNE-BNHNOLAQSA-N	400.435	-0.592	30	20	HBED	
N#CC1(C(=O)N2CC[C@H](CNC(=O)C[C@H]3NC(=O)NC3=O)[C@@H]2c2cccnc2)CC1	1804344691	RPTDTWUJEZDQCS-FMKPAKJESA-N	410.434	-0.011	30	20	HBED	
Nc1n[nH]c(CCC(=O)NC[C@H]2CCN(C(=O)C#CC(=O)O)[C@H]2c2cccnc2)n1	1810157064	NAXHBQIJGBNQLD-ACJLOTCBSA-N	411.422	-0.492	30	20	HBED	
NC[C@H](N)C(=O)N1CC[C@H](CNC(=O)/C=N/O[C@H]2CCCCO2)[C@@H]1c1cccnc1	1810359407	YEZFRSAOBMYSKG-MEIFYYRUSA-N	418.498	-0.098	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CNC(=O)O3)C2)C1	1831404677	SHCZYWNHWSTCSX-HNAYVOBHSA-N	411.455	-0.466	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)N(C)C(C)=O)C2)C1	1831426537	HISGBBZCIHBLPB-RZQQEMMASA-N	411.499	-0.099	30	20	HBED	
COC(=O)CSCC(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1831438248	MVEMPBYRWQFETR-SFHVURJKSA-N	413.496	-0.101	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)CSc1ccncc1)CCO2	1832710067	GQYTWFZHNDVNSQ-IBGZPJMESA-N	419.459	-0.282	30	20	HBED	
CCS(=O)(=O)CC(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1833455737	BIHMKONPZXHICC-UHFFFAOYSA-N	413.496	-0.919	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CCC(=O)N3)CCO2)C1	1835125095	XYIPFTCHQUPLRU-VCBZYWHSSA-N	410.471	-0.478	30	20	HBED	
O=C1CC[C@H](C(=O)N2CCO[C@]3(COCCN(C(=O)/C=N/N4CCCCC4)C3)C2)N1	1835308763	MRDPWCOFGPRDEH-WXGGMYKSSA-N	421.498	-0.807	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc3nc[nH]c3c1)CCO2	1836934394	NJEQHBSFUVPOAW-HXUWFJFHSA-N	412.402	-0.279	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@H]4CCNC(=O)C4)C3)C2)c1	1838741791	BNDGMWOHNYBWHT-MGPUTAFESA-N	415.450	-0.517	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)n(C)n3)C2)C1	1839223134	NLRRRVUBOVEXLR-AUUYWEPGSA-N	423.470	-0.003	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)n(C)n3)C2)C1	1839223137	NLRRRVUBOVEXLR-LIRRHRJNSA-N	423.470	-0.003	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCN3CCCC3)CCO2)C1	1840938496	XFBIVSDWNXZXSA-RXVVDRJESA-N	407.511	-0.033	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCOCC2)CCO1	409501396	MIVKZZBNEXWXQT-SJORKVTESA-N	408.480	-0.485	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)COCC(=O)N(C)[C@@H]2CCN(CC=C)C2=O)C1=O	410143628	STEXSFLVJHNYAJ-HZPDHXFCSA-N	406.483	-0.506	30	20	HBED	
C=CCNC(=O)Nc1ccc(NC(=O)C(=O)N2CCN3C(=O)C(=O)NC[C@H]3C2)cc1	442016932	ZAEYVKNJPAOKMD-AWEZNQCLSA-N	414.422	-0.898	30	20	HBED	
CCOC(=O)c1c(NC(=O)Nc2ccn(CC(N)=O)n2)c(C#N)cn1CCOC	446350572	ULNSMYPBOOMPGG-UHFFFAOYSA-N	403.399	0.509	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)N1C[C@@H](C[C@H]2COCC(=O)N2)c2ccccc21	499834558	AJOFYSLLNZEWLG-KGLIPLIRSA-N	400.435	-0.560	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(N3CCCC3)nc2)CC1	550890833	SYTLNWSIDHCRKJ-UHFFFAOYSA-N	414.510	-0.256	30	20	HBED	
N#CC1(CNC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c2ccc3c(c2)OCCO3)CC1	579073388	KRYZVXQOCMABJM-CYBMUJFWSA-N	422.463	-0.210	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)N=c1ccnc2n(C)[nH]cc1-2	806936500	BLHSGTODVVNFSW-LBPRGKRZSA-N	405.422	-0.321	30	20	HBED	
C#CCNC(=O)CC(=O)N1CC2(CC[C@@H](CNC(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)O2)C1	1068596867	IYERGLFPKWCLMR-GNRYUNBRSA-N	401.463	-0.575	30	20	HBED	
N#CCc1ccc(OC[C@H](O)CN2CCN([C@@H]3CS(=O)(=O)C[C@H]3O)CC2)cc1	1261636962	CILSBWYRQNJHGP-BHIYHBOVSA-N	409.508	-0.732	30	20	HBED	
O=C1CN(CC(=O)N2CCO[C@@]3(CCN(C(=O)C/N=C/c4ccco4)C3)C2)C(=O)N1	1779134562	KBHJXDZZRPMXLE-ZKSMDFIPSA-N	417.422	-0.920	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1CC[C@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1783931833	YPQZUNPZSCTYKD-MOPGFXCFSA-N	404.423	-0.054	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc(O)nn1)C2	1792484730	ZIKPQBSPCPOPND-LXLDKNIXSA-N	401.423	-0.756	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CN(CCO)CCO)C2	1800110967	MAKAUDSLVPODHX-BJWYYQGGSA-N	411.499	-0.579	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812879377	REODHARBGTYGJH-KEYYUXOJSA-N	401.423	-0.378	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCOC3=O)CCO2)C1	1831012977	KGQBVJMYWIRZMB-CRAIPNDOSA-N	415.512	-0.151	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3nc[nH]c3[N+](=O)[O-])C2)C1	1831426053	FHDUXJVVSXRPJL-UGSOOPFHSA-N	423.426	-0.021	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(O)n(C)n3)CCO2)C1	1833400842	NRXRWFBFDPFMQS-KUHUBIRLSA-N	406.439	-0.766	30	20	HBED	
C=CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)CC[C@@H](N)C(N)=O)CC2)CC1	1833474216	ZRNLWRBPXGXFPE-MAUKXSAKSA-N	423.558	-0.258	30	20	HBED	
C=C(C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](N)CCC(N)=O)CCO2)C(F)(F)F	1835563763	DUEVJYWHDKEYHG-BLLLJJGKSA-N	422.404	-0.846	30	20	HBED	
C=CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CN1CCN(C(C)=O)CC1)CCO2	1836769009	LNTSCYHHCTVBNE-HXUWFJFHSA-N	408.499	-0.817	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCOCC3)C2)C1)C(F)(F)F	1839892593	VWTMQAAMESLZAV-QGZVFWFLSA-N	421.416	-0.107	30	20	HBED	
COc1cccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840043177	IETVHJQXXJZPLI-HXUWFJFHSA-N	402.403	-0.147	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)CS(C)(=O)=O)C2)C1	1840157183	HNUGZLUTQSLHDZ-HEHGZKQESA-N	408.542	-0.558	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCn3ccnn3)CCO2)C1	1840445763	LCEBKBJMJYVTEL-VQIMIIECSA-N	405.455	-0.837	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3cnn(C)c3)CCO2)C1	1840463605	RGWLSBSRMVOIAO-OXJNMPFZSA-N	404.467	-0.543	30	20	HBED	
CN(CC(=O)N1CCN(S(C)(=O)=O)CC1)S(=O)(=O)c1ccc(C#N)cc1	43672805	MWLFVMPANJNHSJ-UHFFFAOYSA-N	400.482	-0.717	30	20	HBED	
Cn1cc(S(=O)(=O)NCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cn1	47046657	FYDIBGZLPUNHHP-UHFFFAOYSA-N	402.480	-0.086	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)C(=O)Nc1cnn(CC(=O)N2CCOCC2)c1	437044527	XIILIYXYKUVWOW-PBHICJAKSA-N	405.455	-0.222	30	20	HBED	
COC(=O)Cn1cc(S(=O)(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)cn1	465505476	WGUOEWBAOIHLON-LBPRGKRZSA-N	405.440	-0.383	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)CCn3cc(S(N)(=O)=O)cn3)C2=O)cc1	489259168	UYYQMRNPBAHYQQ-INIZCTEOSA-N	416.463	-0.290	30	20	HBED	
COC(=O)CCN1CC[C@@H](NC(=O)N2CCN(c3ncccc3C#N)CC2)C1=O	499787589	UZFXIVWHZBWOSD-OAHLLOKOSA-N	400.439	-0.051	30	20	HBED	
CCNS(=O)(=O)[C@H]1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)C1	536604912	NVNYNDZCRCOUSU-HNNXBMFYSA-N	414.509	-0.281	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)NCCNC(=O)c1cc[nH]n1	543216564	MLYIIQLLDKSYGL-UHFFFAOYSA-N	400.395	-0.209	30	20	HBED	
N#CCNC(=O)CNC(=O)CNC(=O)c1ccccc1I	561469961	CDNSLVOIFGEPNL-UHFFFAOYSA-N	400.176	-0.223	30	20	HBED	
CN(C)c1nc(N)nc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1	574744550	GEURQDKAGVIZEA-UHFFFAOYSA-N	416.467	-0.462	30	20	HBED	
CN(C)C(=O)Cn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2cccs2)c1=O	604270230	UZMJHFJDCBKHPH-UHFFFAOYSA-N	402.501	-0.159	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)NC(=O)c2ccc(OC)cc2)C1=O	726043003	IQXVYDGWSJMVDV-UHFFFAOYSA-N	403.347	-0.528	30	20	HBED	
CN(CCCNC(=O)COC(=O)CNC(=O)c1ccc(C#N)cc1)S(C)(=O)=O	727009938	FTKHJBALGUTAGW-UHFFFAOYSA-N	410.452	-0.771	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CSc2nnnn2CC(F)(F)F)CC1	729969623	KSZUZRJRADRHPC-UHFFFAOYSA-N	405.406	-0.779	30	20	HBED	
N#C[C@H](C(=O)CN1C(=O)CCOc2ccccc21)C(=O)N1CCS(=O)(=O)CC1	732908778	RCFFLWQWUBWQOS-CYBMUJFWSA-N	405.432	-0.232	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2ccc(Br)cn2)c(=O)n1CCOC	733788840	VJPJDAJGXWSLRK-UHFFFAOYSA-N	423.292	-0.037	30	20	HBED	
CCOC(=O)CN(CC(N)=O)C(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21	742590284	RNEUUYZKPALSNB-LLVKDONJSA-N	410.452	-0.619	30	20	HBED	
C#C[C@H](NC(=O)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1)[C@@H]1CCCO1	773549142	PWUAEBOSMPVEKA-YVSFHVDLSA-N	414.528	-0.152	30	20	HBED	
C#C[C@@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1)[C@H]1CCCO1	773556623	HEMBJOGFFZFJMT-CHWSQXEVSA-N	410.452	-0.425	30	20	HBED	
C#C[C@H](NC(=O)C(=O)Nc1ccc(S(=O)(=O)NCCOC)cc1)[C@H]1CCCO1	773797452	NEJHQJQAZXQMAU-JKSUJKDBSA-N	409.464	-0.153	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NC2CCN(S(=O)(=O)C(F)(F)F)CC2)CCO1	800076583	XHUXEGVKYNPDQA-JTQLQIEISA-N	406.408	-0.641	30	20	HBED	
COCCCNC(=O)[C@@H](C#N)C(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C	916870874	ONWAKZZCCZWDAO-AWEZNQCLSA-N	412.468	-0.479	30	20	HBED	
N#C[C@H](C(=O)CCn1cnc2sccc2c1=O)C(=O)N1CCS(=O)(=O)CC1	1341787294	OUASMDGCGYEAHK-GFCCVEGCSA-N	408.461	-0.186	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)C2)C1	1778116239	HFGPHWDMYIPEIT-DYVFJYSZSA-N	419.569	-0.194	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](O)NC(=O)OCC)C2)C1)C(F)(F)F	1778788758	LFJZVKOEWQMXDP-ABAIWWIYSA-N	409.361	-0.001	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)CCNC(=S)NC)CCO2)C1	1778971722	NWIQZFZLVSUNCT-IFXJQAMLSA-N	412.556	-0.127	30	20	HBED	
CS(=O)(=O)CCC(=O)N1CCO[C@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1	1779141124	PFFCQTUXDYBLLP-PYJSORCASA-N	411.480	-0.037	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)N3CCN(C)CC3)C[C@@H]21	1784485115	ICTPCQQHTVSRIB-SLHNCBLASA-N	420.554	-0.360	30	20	HBED	
COc1ccc(CC(=O)N2CCO[C@@]3(CCN(C(=O)CNC(N)=O)C3)C2)c(C#N)c1	1785630404	FHMGMNIQIDSWEE-HXUWFJFHSA-N	415.450	-0.392	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CNC(=O)C3)C[C@@H]21	1788660675	FIUINEDSGHJJND-ZNOFFIMASA-N	422.482	-0.369	30	20	HBED	
O=C(C#Cc1ccccc1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1C(=O)C=CC1=O)C2	1795274432	AWVGKXNCTMQERI-FEJSZKPUSA-N	421.453	-0.057	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CC[C@@H](N)C(N)=O)c1	1795636218	WAEZESQPABJMQW-SFNKJDCFSA-N	413.478	-0.337	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nc3ncccn3n1)C2	1797711384	VOTVCJYNHZVECA-XGUBFFRZSA-N	414.466	-0.099	30	20	HBED	
CN[C@@H](CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc(C#N)cc1)C(=O)O	1798920419	ZEDXSJZRSWTVBT-DFGXFYAUSA-N	400.435	-0.176	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CC(=O)NC3=O)CCO2)C1	1832483175	VPRCBMNWUSFEMO-AUUYWEPGSA-N	408.455	-0.793	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccc4nc[nH]c34)C2)C1	1840041707	DACRGZKIJWSCJS-FQEVSTJZSA-N	412.402	-0.279	30	20	HBED	
Cc1cnn([C@@H](C)C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1	1840407493	KDUOGUGNPCSQEO-HNAYVOBHSA-N	404.423	-0.703	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC12CN(C(=O)C1=NNC(=O)C1)C2	1847068309	AKFJTTCCVUTTOF-CYBMUJFWSA-N	417.466	-0.018	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)[C@H](C)[C@H]1SC(=N)NC1=O	1847261516	RYHABKVZOPXVMJ-PHQRTLFPSA-N	419.507	-0.151	30	20	HBED	
C[C@H](C#N)CN(C)C(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	437389315	LCGTZPOADDYNEX-GFCCVEGCSA-N	407.452	-0.636	30	20	HBED	
CCOCCS(=O)(=O)NCC(=O)N1CCN(c2snc(C)c2C#N)CC1	461199360	UBHPBQMXDAWZRC-UHFFFAOYSA-N	401.514	-0.072	30	20	HBED	
Cn1c(=C(C#N)C(=O)N2CCS(=O)(=O)CC2)sc(=Cc2cccc(F)c2)c1=O	488149866	URCHLXHMDNFNHO-UHFFFAOYSA-N	421.475	-0.654	30	20	HBED	
CNS(=O)(=O)[C@H]1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)C1	533542786	GSZVTIWGHGVALR-RISCZKNCSA-N	400.482	-0.625	30	20	HBED	
COCCOCCN(C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	558175712	OIGQCSQPPSVJQY-UHFFFAOYSA-N	424.523	-0.014	30	20	HBED	
CCn1cc(C=c2sc(=C(C#N)C(=O)NCCCOC)n(CCOC)c2=O)cn1	732560885	BAULAOTYZZNWDY-UHFFFAOYSA-N	419.507	-0.572	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NC)sc(=Cc2cnn(CCOC)c2)c1=O	743726771	UODVJWKHSPANEE-UHFFFAOYSA-N	405.480	-0.962	30	20	HBED	
CCS(=O)(=O)NCCS(=O)(=O)N[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C#N	758644542	MOQDYJGFAINOAI-RYUDHWBXSA-N	410.518	-0.396	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2ccc([N+](=O)[O-])c(OC)c2)c(=O)n1CCOC	770644939	PJZOONLCILOCBZ-UHFFFAOYSA-N	418.431	-0.278	30	20	HBED	
C=CCOc1ccc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1OC	771889592	BAXPJTXOMFQMQV-UHFFFAOYSA-N	408.436	-0.030	30	20	HBED	
Cn1cc(C=c2sc(=C(C#N)C(=O)c3cccc(F)c3)n(CC(N)=O)c2=O)cn1	772320035	YPKIOSLWGSDPRV-UHFFFAOYSA-N	411.418	-0.346	30	20	HBED	
C#C[C@H](NCC(=O)N1CCN(C(=O)CN[C@H](C#C)[C@@H]2CCCO2)CC1)[C@@H]1CCCO1	775798490	JVJCEZOFRPMVOK-YRPNKDGESA-N	416.522	-0.802	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)NC[C@H]2COCCO2)c1	918454809	DESAUAONNQPLDL-FJGOLAJPSA-N	424.479	-0.031	30	20	HBED	
COCCNC(=O)[C@H](C#N)C(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	1263292408	FNHLISYVRSGMQZ-QGZVFWFLSA-N	422.507	-0.227	30	20	HBED	
O=C1C=CC=N/C1=C(\O)NCCNC(=O)N1CCC[C@H](N2CCCS2(=O)=O)C1	1320964095	WVFOYTUHCFUGHE-PVEMMZBWSA-N	411.484	-0.278	30	20	HBED	
COc1ccc(NC(=O)[C@@H](C#N)C(=O)CN2CCN(S(C)(=O)=O)CC2)cc1OC	1341914467	IYRQGCCXFIJROD-AWEZNQCLSA-N	424.479	-0.072	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)[C@H](CC(N)=O)NC(=O)CC(C)C)CC2)c1C#N	1616430941	PGOYIKXVGMTIKL-HNNXBMFYSA-N	403.487	-0.345	30	20	HBED	
N[C@@H](C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1)c1ccccn1	1782010610	OTZMBVRRQSOCIU-XFQXTVEOSA-N	400.435	-0.317	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@]2(CN(C(=O)C[C@@H]3NC(=O)NC3=O)CCO2)C1	1783189073	GEXJFFZYZVGHLH-ZBEGNZNMSA-N	400.382	-0.374	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@]2(CN(C(=O)CN(CCO)CCO)CCO2)C1	1783198951	FPONWAGODCOUTK-KRWDZBQOSA-N	405.442	-0.686	30	20	HBED	
CC(=O)N1CCN(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC2CC2)CC1	1793258307	FLTFMNBBICOYNT-RMFSNUHRSA-N	402.495	-0.847	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CC#N	1795083184	LVGOQJRYXNOWBG-PFFSRIRZSA-N	422.482	-0.140	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(Cl)cnc1O)CCO2	1829564213	UKELEZNGVYAQCU-SFHVURJKSA-N	423.809	-0.401	30	20	HBED	
O=C1NC[C@@H](C(=O)N2CCO[C@]3(COCCN(C(=O)C/N=C/c4ccco4)C3)C2)O1	1831570663	FMENAOQYMPLCCP-YOFHMIFYSA-N	420.422	-0.737	30	20	HBED	
CC(C)(C)n1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)n1	1833591202	ZSCJVUNOIFQZNW-HXUWFJFHSA-N	418.450	-0.204	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCCNC)CCO2	1835657470	UFEIEUVRVVFIRY-PXDRNWIDSA-N	408.499	-0.699	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCCC3)C2)C1	1835667826	RKVDVUAUOXIMAC-NRFANRHFSA-N	421.542	-0.180	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)COCCO)C2)C1	1837400295	CEAZYIMTTMPEOR-BEFAXECRSA-N	400.472	-0.975	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)/C=N/N1CCCCC1)CCO2	1837447138	VGMUWSWOGVPFPW-FUNKKEAFSA-N	406.439	-0.998	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(O)no1)CCO2	1838109436	QWNKPTDYTDDIBI-LJQANCHMSA-N	423.422	-0.040	30	20	HBED	
COC(=O)CCN1CC[C@H](NC(=O)N2CCN(c3cc(C#N)ccn3)CC2)C1=O	499497510	AAUMGPRUOGCHIW-HNNXBMFYSA-N	400.439	-0.051	30	20	HBED	
N#Cc1ccc(N2CCC[C@@H](NC(=O)C(=O)N3CC[C@@H](S(N)(=O)=O)C3)C2=O)cc1	514967150	WOYHRQRFICEMRY-HUUCEWRRSA-N	419.463	-0.941	30	20	HBED	
CN(CCC#N)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1	548221450	XDJZBCVBNVBFDA-UHFFFAOYSA-N	416.481	-0.219	30	20	HBED	
CCN1CCCN(C(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1=O	564071345	SLKVYTRCEVAKLZ-QGZVFWFLSA-N	411.462	-0.144	30	20	HBED	
CS(=O)(=O)N1CC[C@@H](CNC(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1	569090889	UANYBCFTSBVABB-ZDUSSCGKSA-N	400.482	-0.766	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC(NS(C)(=O)=O)CC1	610797730	NWNKLCXVLFKPHI-LBPRGKRZSA-N	414.509	-0.235	30	20	HBED	
COCCN(CCC#N)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@H]1COCCO1	1301808966	JALGZUOAMWZWSL-GJZGRUSLSA-N	413.500	-0.038	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CCO[C@]4(CCN(C(=O)C5=NNC(=O)C5)C4)C3)c2c1	1778941608	RAVVJVGNXHSFIV-FQEVSTJZSA-N	421.417	-0.246	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CC[C@]2(C1)CN(C(=O)c1c[nH]c(=O)cn1)CCO2	1779020826	ZVQPTFVVCULEEH-OZNZCJATSA-N	402.455	-0.315	30	20	HBED	
Cn1ncnc1C(=O)N1CCO[C@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1779063491	ZPJASPUUSXYCLY-FQEVSTJZSA-N	401.467	-0.043	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C3(C#N)CC3)[C@H]2C1	1786695826	DOUMBNZQLIIIFD-QAETUUGQSA-N	421.450	-0.235	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3COc4ccccc4O3)C[C@@H]21	1791072351	DUMXXRAZYOQPRB-DFEHZGFQSA-N	414.414	-0.106	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3n[nH]c4c3CCCC4)C[C@@H]21	1791075758	WIUCTCKRPJOTPP-NOLJZWGESA-N	400.435	-0.030	30	20	HBED	
C[C@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCS(=O)(=O)CC3)C[C@@H]21	1791260098	HRPQJSRRHUVFGR-AJNGGQMLSA-N	419.569	-0.985	30	20	HBED	
N#Cc1cccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C[C@@H]2NC(=O)NC2=O)c1	1793944161	MVIKQOFAFJSNGN-IVSAIRAKSA-N	411.418	-0.640	30	20	HBED	
CN1CCN(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C/N=C/c2ccco2)CC1	1797838016	PFXRRHGSONGCMB-FPOVZSSWSA-N	417.510	-0.465	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1n[nH]cc1I	1798114401	PIPQFWPEVKYAOQ-BZBKMWRSSA-N	414.203	-0.149	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCCC[C@H]1c1cc(NC(=O)CN2C(=O)CNC2=O)n[nH]1	1815594799	GGECGBMZPFYGKE-OCCSQVGLSA-N	416.438	-0.008	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3C)C2)C1	1832458191	FEOJUVGCIRHVJR-KXBFYZLASA-N	411.524	-0.017	30	20	HBED	
N#CCCC(=O)N1CCC(N2CCC(NC(=O)CN3C(=O)CNC3=O)CC2)CC1	1833677186	VOCYNDHEIWEXRC-UHFFFAOYSA-N	404.471	-0.586	30	20	HBED	
C=C(C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCC(=O)N1)CCO2)C(F)(F)F	1835128261	VVWZSMKCPOBFBV-LRDDRELGSA-N	405.373	-0.160	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)NC1CCN(C2CCN(C(=O)[C@@H](C)S)CC2)CC1	1835645331	FEPGWSMYWGNPIU-MLGOLLRUSA-N	416.544	-0.059	30	20	HBED	
CNCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835674062	DPLMJOUJECJLAI-HXUWFJFHSA-N	409.531	-0.276	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ncon3)C2)C1	1835678140	ZTCSHTUTEUGRIH-GOSISDBHSA-N	406.443	-0.579	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc3cn[nH]c3cn1)CCO2	1837200692	NFXUFNLZUZEYFS-IBGZPJMESA-N	413.390	-0.884	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCN3C(=O)C=CC3=O)C2)C1	1839839022	UXZITYCQWDBJFZ-HRAATJIYSA-N	419.478	-0.030	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3nnsc3C3CC3)C2)C1	1840042762	NGANSUIHDSYHPC-SFHVURJKSA-N	420.447	-0.427	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=C/c3cnccn3)CCO2)C1	1840484247	IAUJPDCJFWJRLD-GQANSBOFSA-N	414.462	-0.016	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)Cn2cc(S(=O)(=O)N(C)C)ccc2=O)CC1	502899939	QGXFUYFPENIYAU-MRXNPFEDSA-N	409.512	-0.209	30	20	HBED	
N#Cc1nc(N)n(CC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1C#N	504182312	FEYVKHSGDODSOG-KRWDZBQOSA-N	421.417	-0.281	30	20	HBED	
CN1CC[C@@H](N(C)CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O	511610860	OMBPHRDUWVYXQE-MRXNPFEDSA-N	419.507	-0.446	30	20	HBED	
N#CCNC(=O)CNC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	511904285	FXFCHIXENXADMO-UHFFFAOYSA-N	410.412	-0.750	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N(C)[C@H]1CCN(S(C)(=O)=O)C1	557438038	HBRFYFVPVPSUNW-OCCSQVGLSA-N	414.509	-0.283	30	20	HBED	
CC(=O)N1CCN(C(=O)CCNC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	574490884	QXVQAIGLHODBQJ-UHFFFAOYSA-N	421.479	-0.966	30	20	HBED	
CC(=NNC(=S)NCC(N)=O)c1ccc(S(=O)(=O)NCCCC(=O)O)cc1	731928682	UFHCBVQEJSBVEQ-UHFFFAOYSA-N	415.497	-0.497	30	20	HBED	
CCOC(=O)[C@@H]1CCCN(S(=O)(=O)NCCN/C(O)=C2\N=CC=CC2=O)C1	735083154	SOEPZBNCVGIJSX-XROPSADXSA-N	400.457	-0.378	30	20	HBED	
NC(=O)[C@H]1CCCCN1C(=O)COC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	749275142	UAHRPXRWHKVOPZ-CYBMUJFWSA-N	422.463	-0.475	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@@H](C)C(=O)N2CCC(C(=O)OCC)CC2)CC1	761038717	SHPMNNOAOGIJDN-HNNXBMFYSA-N	414.528	-0.738	30	20	HBED	
COC(=O)c1cn(CCOC(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)nn1	774607219	XZSIETBPFNAVKF-NSHDSACASA-N	407.408	-0.153	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@@H](O)[C@H](O)c2nc3ccccc3s2)CC1	779482887	HRAAFMKZDFXABK-ROUUACIJSA-N	416.503	-0.026	30	20	HBED	
CCOC(=O)CON=C(C(=O)Nc1ccc(N2CCNC(=O)C2)nc1)c1cc[nH]n1	789957783	WFVHQDGLBMCLJP-UHFFFAOYSA-N	415.410	-0.337	30	20	HBED	
CS(=O)(=O)N1CCN(c2ccc(NC(=O)C(=O)NCC3(CC#N)CC3)cn2)CC1	797540002	XMPCPUUUQYLZSS-UHFFFAOYSA-N	420.495	-0.088	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCC(n3cc(C(N)=O)nn3)CC2)CC1	1196169010	YSLQHRHPEARYDT-QGZVFWFLSA-N	402.503	-0.294	30	20	HBED	
NC(=NOCC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccc(N2CCC(O)CC2)cc1	1318809951	LSIDLCFVONNLIW-CQSZACIVSA-N	410.496	-0.412	30	20	HBED	
CCc1nnc(N2CCN(c3c(C#N)c(C)nn3C)CC2)n1CCS(=O)(=O)NC	1764910229	ZZIMZEDNJLVJER-UHFFFAOYSA-N	421.531	-0.370	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)Cc1ccc3c(c1)OCO3)CCO2	1783561116	FJTUHMAHFPFZKR-HXUWFJFHSA-N	400.387	-0.124	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc4n(n3)CCCNC4=O)[C@H]2C1	1788258037	BBRZGDXTCBKUEU-QCQGSNGOSA-N	421.523	-0.072	30	20	HBED	
O=C(C#CC1CC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CS(=O)(=O)N1CCCC1)C2	1793259341	ZZYXHVYOOBBMHD-HGKCTWBKSA-N	409.508	-0.585	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O	1799198136	SCHWDIBLFGFCTC-PFFSRIRZSA-N	407.467	-0.563	30	20	HBED	
CCS(=O)(=O)CC(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1803517199	CVWDLNSRKMZCAU-KBXCAEBGSA-N	407.448	-0.390	30	20	HBED	
CN1CCN(CC(=O)N2CCCC[C@H]2C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1828444014	HQEYBYAFGZQOJC-SFHVURJKSA-N	404.511	-0.059	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)N(C)CC)C2)C1	1829771047	BYQZZNDCBQFRBP-UXTXJKSZSA-N	422.526	-0.359	30	20	HBED	
COC(=O)CSCC(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831209257	UKKLFYBBBOMGRC-LJQANCHMSA-N	410.492	-0.238	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)[C@H](O)c3ccco3)CC2)CC1	1833090012	XMSFOZSJIZTOJX-LJQANCHMSA-N	403.435	-0.027	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)C(F)(F)F)C2)C1	1840164678	OZLUPRIOONRNOA-HZMBPMFUSA-N	413.418	-0.560	30	20	HBED	
COC(=O)[C@H]1CS(=O)(=O)CCN1C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1	460497121	LURISOXINBIJRY-CQSZACIVSA-N	414.461	-0.728	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CCN(Cc2ncc[nH]2)CC1	460571592	HHRDDWSKKJQXKE-UHFFFAOYSA-N	419.449	0.453	30	20	HBED	
N#Cc1ccnc(N2CCN(C(=O)CNS(=O)(=O)c3c[nH]c(C(N)=O)c3)CC2)c1	468195037	BZZYRLSCGBCUBF-UHFFFAOYSA-N	417.451	-0.993	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCCN1CCC[C@H]1C(N)=O	481758449	VEPWBOJMOGESBJ-CJNGLKHVSA-N	407.496	-0.319	30	20	HBED	
CO[C@@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C[C@H]1OC	487997263	FJKHFNCQFDEXOS-IAGOWNOFSA-N	422.507	-0.263	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1-c1ccccc1	502033395	AZEHBYODIWLJLZ-UHFFFAOYSA-N	409.471	-0.102	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1C[C@H]1CCOC1	505666467	TZNAFQBFAZYCHV-CQSZACIVSA-N	413.503	-0.207	30	20	HBED	
C=CCN(CC=C)C(=O)[C@@H](C)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	532706018	LLUVLOZKNINQFX-SJORKVTESA-N	412.556	-0.504	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cc(-n3cnnn3)ccc2F)CC1	539271923	FBFJGOYNSADERF-UHFFFAOYSA-N	416.417	-0.814	30	20	HBED	
CN(C)C(=O)Cn1ccc(NC(=O)C(=O)N2CC[C@@H](Oc3ccc(C#N)cn3)C2)n1	551065303	BSCSPQIJWRDDFH-CQSZACIVSA-N	411.422	-0.144	30	20	HBED	
C[C@@]1(C[C@@H]2CCCN2C(=O)CNS(=O)(=O)c2cccc(C#N)c2)NC(=O)NC1=O	574948552	GQKGFYUJRXGBGH-UGSOOPFHSA-N	419.463	-0.184	30	20	HBED	
CN1C(=O)N[C@]2(CCC[C@@H]2CNC(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1=O	589440134	LKBKVDCVIHXYLH-ACJLOTCBSA-N	419.463	-0.327	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccc3cnccc3c2)c(=O)n1CC(N)=O	618640045	NYWNUZZRSAOKNB-UHFFFAOYSA-N	421.482	-0.027	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)CC1	733150343	INCSVCZIMRPRMJ-UHFFFAOYSA-N	403.483	-0.475	30	20	HBED	
C[C@@H](CC(N)=O)NC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1	749750754	LVPQVNVYASTTNN-WZWGVQAKSA-N	409.468	-0.182	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)NCC(=O)OCc1nnnn1CC1CCOCC1	768536425	LYJFZXWLBSPROG-UHFFFAOYSA-N	420.451	-0.007	30	20	HBED	
C[C@@]1(CCc2ccccc2)NC(=O)N(NS(=O)(=O)N2CCO[C@H](C#N)C2)C1=O	800130005	BNTDJHLUSNTDLV-PBHICJAKSA-N	407.452	-0.097	30	20	HBED	
Cn1ncc2c(N3CCN(C(=O)CCN/C(O)=C4/N=CC=CC4=O)CC3)ncnc21	1318912369	OQZPHBNAYWBRMH-MNDPQUGUSA-N	410.438	-0.072	30	20	HBED	
COCCCNC(=O)[C@H](C)N1CCN(C(=O)CCN/C(O)=C2\N=CC=CC2=O)CC1	1323409205	ZGQVZZMNKLKABB-LZICOFPGSA-N	421.498	-0.412	30	20	HBED	
CC(C)(O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1	1508734518	LXAIARYFXBEMLK-CHWSQXEVSA-N	414.488	-0.889	30	20	HBED	
CS(=O)(=O)C1(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)CCC1	1730992156	RSHJYKWDSAFEPN-OLZOCXBDSA-N	408.484	-0.075	30	20	HBED	
N#C[C@H]1CN(c2nnc(CN3CCCC3=O)n2CCCN2CCOC2=O)CCO1	1750388468	PDOVWEKQRGFDJD-AWEZNQCLSA-N	403.443	-0.028	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CC[C@]2(C1)CN(C(=O)Cn1nccn1)CCO2	1779106224	RLGMAXARBQFKNN-IRPSRWQTSA-N	406.443	-0.363	30	20	HBED	
N#Cc1ccc(C(=O)N2CC[C@]3(CN(C(=O)CNCP(=O)(O)O)CCO3)C2)cc1	1780696102	KQOUGDGZLTXWRU-SFHVURJKSA-N	422.378	-0.273	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)Cn3ccncc3=O)C2)C1	1782663917	CSAZZJOXPMDPRE-BEFAXECRSA-N	405.455	-0.126	30	20	HBED	
COC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N1CC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1783856021	AKEQOMPVYDXSHM-MDOVXXIYSA-N	404.419	-0.340	30	20	HBED	
C[C@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)NC(=O)c3cnccn3)C[C@@H]21	1791261928	LOJQMEUYKKYFDP-YGJAXBLXSA-N	421.523	-0.107	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNC(=O)C(F)(F)F)C2	1793346692	IHRNRTSTKLAPRU-FMSGJZPZSA-N	405.373	-0.707	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccnc1C(N)=O)C2	1797706552	GIDBQULNSWBCTA-OCVGTWLNSA-N	416.478	-0.043	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nccnc1C(N)=O	1798356492	OLWOQJDCHSCLLJ-CRWXNKLISA-N	417.466	-0.648	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COc1ccc(O)nn1	1800204583	JORZDXVKUWFMKS-FLTUCWPJSA-N	404.423	-0.811	30	20	HBED	
CN(CC(=O)NC[C@@H]1CCN(C(=O)CCC#N)[C@H]1c1cccnc1)C(=O)C(=O)O	1812389931	OLKVRZYEZLUUOB-YOEHRIQHSA-N	401.423	-0.066	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc(N)s3)C2)C1	1831392449	DTPHPUUNPPZFHR-ACJLOTCBSA-N	408.480	-0.166	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCNC3=N)C2)C1	1831486720	FONBRQXUCHCTBU-QAPCUYQASA-N	413.544	-0.763	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](O)C(=O)N1CCOC[C@]2(CN(C(=O)CC#N)CCO2)C1	1834765123	KCLHHEMNNIGZST-KSSFIOAISA-N	412.443	-0.800	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCO[C@@]2(COCCN(C(=O)Cn3nccn3)C2)C1	1835101838	JHYALBFCZSMOAQ-NRFANRHFSA-N	409.446	-0.214	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)CN4CCOC4=O)C3)C2)c1	1838733299	XPSWVVUXJCLNMO-LJQANCHMSA-N	417.422	-0.591	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(CO)on3)CCO2)C1	1838798657	CBOXFAWFYIYRKL-IFXJQAMLSA-N	409.439	-0.172	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)ON=C(C)C)CCO2	1839227981	PLKNSKZGQMKAEF-CLCXKQKWSA-N	412.487	-0.232	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc4cnccc4[nH]3)C2)C1	1840042121	BSNLEWDOOHUTDR-FQEVSTJZSA-N	412.402	-0.279	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCCS3(=O)=O)C2)C1	1840169495	HXCMBIKFVMNPSS-QFBILLFUSA-N	412.508	-0.177	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)COc3cccnn3)CCO2)C1	1840408020	BVELUPBKTBACHU-OXQOHEQNSA-N	420.466	-0.097	30	20	HBED	
C=CCNC(=O)NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1	52716469	LEVYVEFVIZLMFY-LLVKDONJSA-N	413.456	-0.915	30	20	HBED	
N#Cc1cc(NC(=O)C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)ccc1F	480945411	MTFBRSBKFVURFK-UHFFFAOYSA-N	417.397	-0.835	30	20	HBED	
CCCCNC(=O)C(C#N)=c1sc(=Cc2ccccc2OC)c(=O)n1CC(N)=O	524282248	YFTVFCMOIKHWMR-UHFFFAOYSA-N	414.487	-0.177	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2ccccc2)c(=O)n1CC(N)=O	524282789	KWARQTPBZWKJEX-UHFFFAOYSA-N	400.460	-0.949	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CCN([C@H](C)C(=O)NC3CC3)CC2)n(CCC#N)n1	532603659	LCLXLGYKDMXCSY-CQSZACIVSA-N	401.471	-0.145	30	20	HBED	
N#Cc1c(Br)cccc1S(=O)(=O)N1CCN2C(=O)C(=O)NC[C@H]2C1	565074212	MCVNILKMPBETCA-VIFPVBQESA-N	413.253	-0.348	30	20	HBED	
N#Cc1ccc(NC(=O)C(=O)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)cc1F	574087088	DXTWSFWCZQGJRV-UHFFFAOYSA-N	415.381	-0.544	30	20	HBED	
CCOc1cccc(C=c2sc(=C(C#N)C#N)n(CCNS(C)(=O)=O)c2=O)n1	763316992	PJUAJNANNUEDRO-UHFFFAOYSA-N	419.488	-0.721	30	20	HBED	
CCOC(=O)CN1CCCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	921076795	ATXQJQYQFTVYAP-UHFFFAOYSA-N	408.480	-0.178	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@@]3(CN(C(=O)CNCP(=O)(O)O)CCO3)C2)c1	1780332708	AWLAHDJOJMKGNT-MRXNPFEDSA-N	411.355	-0.945	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@@]3(CCN(C(=O)CN4C(=O)C=CC4=O)C3)C2)c1	1784118988	MZYGPAXIJXFQGK-OAQYLSRUSA-N	408.414	-0.073	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C(C)(C)NCCC#N)C[C@@H]21	1787407140	LOLRJJSNDCAWLY-VGWMRTNUSA-N	422.530	-0.305	30	20	HBED	
N[C@@H](Cc1cccnc1)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21	1787476261	OBWNPBFYZRGWKM-QAETUUGQSA-N	400.435	-0.981	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCN3CCOC3=O)[C@H]2C1	1788135711	MVYAOOMYKSUFFO-QZWWFDLISA-N	407.467	-0.153	30	20	HBED	
O=C(C#CC1(O)CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)COCCO)C[C@@H]21	1788637304	BGYAAKSEUPBWLY-BZSNNMDCSA-N	408.495	-0.326	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCc1nc(N)n[nH]1	1797626049	LBDTUGFIJREFPQ-NFFDBFGFSA-N	407.475	-0.290	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2	1797697417	HRIBJLOHSIKKPW-UFUBBJLSSA-N	419.482	-0.004	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)[C@@H]3C[C@H](O)CN3)C4)c2c1	1799884317	CPOJZNFXUKCWFG-UKCJKJFHSA-N	424.461	-0.639	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@H](CNC(=O)c2nc3ncccn3n2)[C@H]1c1cccnc1	1809237900	YSUDKPNGEZPCLI-WMLDXEAASA-N	419.401	-0.073	30	20	HBED	
C#CCO[C@@H](C)C(=O)Nc1cc([C@@H]2CCCCN2C(=O)CN(CCO)CCO)[nH]n1	1815201980	BSCFXFBHFHCMBM-RDJZCZTQSA-N	421.498	-0.273	30	20	HBED	
CC[C@@H](NC)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1835911829	KMJSTAKQCNFEKJ-ALQCXSEESA-N	409.531	-0.088	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)c3ccnnc3O)CC2)CC1	1836063567	GLMHKTPPWHXSGG-UHFFFAOYSA-N	401.423	-0.545	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CCOC[C@@]2(C1)CN(C(=O)c1nc[nH]n1)CCO2	1836351566	DYOMRMCMQFKOMH-PEFQUGFMSA-N	422.442	-0.596	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1)n1ccnn1	1839709273	BTPVGQJBPSXHFZ-IFXJQAMLSA-N	413.438	-0.191	30	20	HBED	
NC(=O)CCC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1839864015	UNOLIORIDAIECV-OAQYLSRUSA-N	421.494	-0.593	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840814213	VESWEFZUQLDPCF-FOIQADDNSA-N	421.498	-0.156	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](O)[C@H](C(=O)N2CC3(CCCN3C(=O)C#CC(=O)O)C2)C1	1846196244	CBWAJSLIZFREJN-KGLIPLIRSA-N	421.450	-0.494	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC2(CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(C)=O)C1	1846560025	RCHJYQQQSQOUGB-RHSMWYFYSA-N	401.467	-0.301	30	20	HBED	
CC(C)(C)n1cc(C#N)c(NC(=O)C(=O)N2CCC([C@@]3(C)NC(=O)NC3=O)CC2)n1	441218921	UYLXBTNDLLUKJF-LJQANCHMSA-N	415.454	0.285	30	20	HBED	
C=CCOC[C@H](NC(=O)[C@@H](C)NS(=O)(=O)c1c(C)nn(C)c1C)C(=O)OC	481779882	OSTKDXNULCMSGK-YPMHNXCESA-N	402.473	-0.436	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc3c(c2)oc(=O)n3C)CC1	491259648	QHLIWWBRPIEXTF-UHFFFAOYSA-N	401.423	-0.484	30	20	HBED	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NCCn2cnc(C#N)n2)c1	557111585	PWHVUZFPLTXPNN-UHFFFAOYSA-N	407.456	-0.842	30	20	HBED	
Cc1nc(S(=O)(=O)NCC(=O)N2CC[C@@H](Oc3ccc(C#N)cn3)C2)cn1C	557474339	IYSOEMRYFZEOBD-CQSZACIVSA-N	404.452	-0.047	30	20	HBED	
COCC(=O)N1CCC(NC(=O)C(=O)N2CCN(c3cccc(C#N)n3)CC2)CC1	560257360	UMTXFCXNXSRRQG-UHFFFAOYSA-N	414.466	-0.645	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCc2cnc(C3CC3)nc2)CC1	567647193	KRQJUBSFXARHPQ-UHFFFAOYSA-N	400.483	-0.541	30	20	HBED	
CN1C[C@@H](NC(=O)C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)CCC1=O	588233085	OLMLGGQPWMQJJF-ZDUSSCGKSA-N	400.439	-0.191	30	20	HBED	
N#CC(C#N)=c1sc(=Cc2cc([N+](=O)[O-])ccc2OC(F)F)c(=O)n1CC(N)=O	727161406	YEXCIAPTUIZYPI-UHFFFAOYSA-N	421.341	-0.069	30	20	HBED	
N#Cc1ccc([C@@H](O)C(=O)N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)cc1	780886795	MFTCHYIGCZBUAR-MRXNPFEDSA-N	418.431	-0.183	30	20	HBED	
CNS(=O)(=O)CCNC(=O)[C@H](CC(C)C)/N=C1/NS(=O)(=O)c2ccccc21	784706785	JGYQGCOLRAXWET-ZDUSSCGKSA-N	416.525	-0.195	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(S(=O)(=O)c1ccc(CC#N)cc1)C2	1116719741	QEUAZLNRMZBXMI-UHFFFAOYSA-N	404.452	-0.596	30	20	HBED	
Cn1cc(S(=O)(=O)NC2CCN(Cc3cccc(C#N)c3)CC2)c(=O)n(C)c1=O	1191952591	SRDJMQXRQJQVON-UHFFFAOYSA-N	417.491	-0.101	30	20	HBED	
N#C[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2CCCN2CCOCC2)CCO1	1555992503	SSDXPIOHSNOASO-INIZCTEOSA-N	403.487	-0.035	30	20	HBED	
N#C[C@@]1(F)CCN(c2nnc(CN3CCCC3=O)n2CC(=O)N2CCOCC2)C1	1620348268	QCFOBFDWNLZUHM-SFHVURJKSA-N	405.434	-0.299	30	20	HBED	
CCn1cc([C@@H]2C[S@@](=O)CCN2C(=O)CCn2cc(C#N)c(O)nc2=O)cn1	1626606548	MAVSUSJWGXXJDE-POXGOYDTSA-N	404.452	-0.241	30	20	HBED	
CCOC(=O)[C@@H]1CN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC12COC2	1651209223	GIWGIMKQTSZYCO-HNNXBMFYSA-N	407.448	-0.125	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CC[C@]2(C1)CN(C(=O)CN1CCOC1=O)CCO2	1779060984	LJJHEDAEQUGUCN-NRFANRHFSA-N	419.478	-0.033	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N1CC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1779287076	XJXLCMFIBNEWGP-JLQXUIMWSA-N	405.499	-0.021	30	20	HBED	
O=C(Cn1cnnn1)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC3(O)CCCCC3)C[C@@H]21	1787092730	PFBUIFDVZSVPDN-ULQDDVLXSA-N	416.482	-0.649	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CSc1nc[nH]n1)C2	1792491435	WHZQWEABZZVDIC-CYLMYCJOSA-N	420.495	-0.655	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1C(=O)CNC1=O	1794012637	VPZZDFREMCKCBF-BTTYYORXSA-N	406.439	-0.314	30	20	HBED	
CN[C@H](CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2)C(=O)O	1795642530	ZAJYRCXEKSAEJW-JLHMASHKSA-N	409.487	-0.890	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](O)NC(=O)OCC	1797585576	AZVUYAGFRLDJNI-JTTNIQEDSA-N	413.471	-0.786	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2	1799371156	DJVMLKVFMDCGAR-TVVPNPSBSA-N	402.451	-0.091	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](O)N1CCOCC1)C2	1799394491	ITNBQKPDSSQJFC-XLKGFZLASA-N	412.487	-0.973	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1C(=O)C=CC1=O	1802535205	HUDFSOYZWFHCBD-QDMKHBRRSA-N	401.467	-0.169	30	20	HBED	
O=C(O)C#CC(=O)N1CCC([C@@H]2CCCCN2C(=O)CNCP(=O)(O)O)CC1	1826807781	IHVFCIJXASQIRI-AWEZNQCLSA-N	415.383	-0.581	30	20	HBED	
C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H](N)CN)CCN2C(=O)OCc1ccccc1	1829048813	BFZYBTFCXZEMEY-UWJYYQICSA-N	413.478	-0.642	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCC(=O)NC1)CCO2	1829945326	CBOSNJGVWILDSQ-DYESRHJHSA-N	423.510	-0.048	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCCCN3C)C2)C1	1831387239	FSDVVFZKUSTDNE-DBXWQHBBSA-N	407.511	-0.035	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3cc(C)n(C)n3)C2)C1	1831387941	MZMFJSQFSVVJSZ-LAUBAEHRSA-N	418.494	-0.234	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@]3(CN(C(=O)C[C@@H]4NC(=O)NC4=O)CCO3)C2)C1	1832684692	SULCTEPTZRMGRI-LIRRHRJNSA-N	406.439	-0.993	30	20	HBED	
Cc1cc(NC(=O)CC(=O)N2CCOC[C@@]3(CN(C(=O)CC#N)CCO3)C2)no1	1834761157	XGHVXANPBUFUAG-GOSISDBHSA-N	405.411	-0.318	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccccc3=O)CCO2)C1	1835993804	JUIDDSLSCYGRQQ-DYESRHJHSA-N	419.478	-0.104	30	20	HBED	
Cn1nc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)c2cc(C#N)c[nH]2)CCO3)cc1O	1838731890	CJNJDQGKNLTODR-IBGZPJMESA-N	414.422	-0.291	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)CN4CCOC4=O)C3)C2)c1	1838733298	XPSWVVUXJCLNMO-IBGZPJMESA-N	417.422	-0.591	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCO[C@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1839163435	HJWHTVNHJPXFKA-PPAFRJCWSA-N	406.439	-0.711	30	20	HBED	
COCCOCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)ON=C(C)C)CCO2	1839224749	YAMCWQRVVSGSGB-APWZRJJASA-N	415.487	-0.093	30	20	HBED	
O=C([C@H](O)N1CCOCC1)N1CC2(CCCN2C(=O)/C=N/O[C@@H]2CCCCO2)C1	1844301263	BRKDHAQVAQEPRU-UIPUUYQRSA-N	410.471	-0.631	30	20	HBED	
C#CCCC(=O)N1CCCC12CN(C(=O)[C@H]1CSCN1C(=O)[C@@H]1CCC(=O)N1)C2	1846998859	IDDAAKZUQNZBBP-LSDHHAIUSA-N	418.519	-0.217	30	20	HBED	
CN(CCNC(=O)C(=O)Nc1ccn(CCC#N)n1)S(=O)(=O)c1ccc(F)cc1	437056944	LZMICFIVKYPSMH-UHFFFAOYSA-N	422.442	0.311	30	20	HBED	
COc1ncc(NC(=O)C(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)cc1C(N)=O	475678401	ISBYVOIMNQSOFX-NSHDSACASA-N	424.421	-0.473	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCC(=O)N3CCOCC3)CC2)cc1	540666033	BBVPSMSGVWJDFJ-UHFFFAOYSA-N	421.479	-0.567	30	20	HBED	
C=CCn1c(O)nnc1S(=O)(=O)CC(=O)N(CCC(N)=O)c1ccc(F)cc1	560070966	DRPUGOBEVGJOEV-UHFFFAOYSA-N	411.415	-0.009	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)COc2cc([N+](=O)[O-])c(C=O)cc2OC)CC1	731630732	UVZDBXRSCZFHKV-UHFFFAOYSA-N	418.406	-0.312	30	20	HBED	
CN1C(=O)C(=O)N(CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)C1=O	733097894	PCTGGTALBVPZQW-UYRXBGFRSA-N	421.435	-0.142	30	20	HBED	
N#CCCCS(=O)(=O)NC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1	776123059	XQZGYAJVUVXEOL-UHFFFAOYSA-N	414.465	-0.830	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1	783013761	PARKVZUSXZGHOE-UHFFFAOYSA-N	420.469	-0.227	30	20	HBED	
CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H](C=NNC(=S)NCC(N)=O)C1	794510309	MXNMDDIEUUYKQK-LLVKDONJSA-N	400.505	-0.315	30	20	HBED	
C[C@@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)N(C)CC(=O)NC1CC1	913242391	DNEYYWNCMNKIMI-GFCCVEGCSA-N	422.463	-0.495	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2nnn(Cc3noc(C)n3)c2C)CC1	1320941375	GTFNLACXSKIKLM-UHFFFAOYSA-N	400.443	-0.776	30	20	HBED	
N#C[C@]1(C(=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)CC12CCCC2	1565965923	SYXOKJQDLSSVNX-KXBFYZLASA-N	408.524	-0.092	30	20	HBED	
CCC(CC)NC(=O)c1nnc(N2CCO[C@@H](C#N)C2)n1C[C@@]1(O)CCN(C)C1	1762302882	PKWMWHUZKUMKEG-HNAYVOBHSA-N	405.503	-0.008	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@]3(CN(C(=O)c4cc(=O)n5[nH]cnc5n4)CCO3)C2)c1	1780332812	DIQYQMCPOOTSMR-LJQANCHMSA-N	422.405	-0.625	30	20	HBED	
N#Cc1ccc(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)Cn4cnnn4)C[C@@H]32)cc1	1783603525	KCJULTMLVYHPTL-BZSNNMDCSA-N	409.450	-0.233	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cn2cc(F)ccc2n1	1797430189	GRWNLXXAQWILGP-KSPBDQMDSA-N	400.366	-0.235	30	20	HBED	
O=C(O)CSCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797742785	AWLPUNLJDLFEKZ-VJDUQAHASA-N	412.512	-0.135	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCOC1=O)C2	1797810824	YVKXIEGKUVWTHF-BUYPDWFPSA-N	424.454	-0.443	30	20	HBED	
O=C(N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/O[C@H]1CCCCO1)[C@H](O)N1CCOCC1	1798493507	BFLBGFRIWUPPGR-CTLTUQBSSA-N	424.498	-0.196	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1CC1)C2)c1cc(=O)nc2cccnn12	1798498311	KFDCZVSQZRMKIG-YVWYUNDQSA-N	407.430	-0.294	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCOCC3)C2)C1	1831485835	MBUZMAGCRXUEDT-HKUYNNGSSA-N	415.556	-0.271	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)c3cccnc3C(N)=O)CCO2)C1	1833316004	MORDYJVYSSXOLG-KPZWWZAWSA-N	408.480	-0.431	30	20	HBED	
CC(C)(C)n1cc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cn1	1833457317	JVEKBBINEVHLPF-FQEVSTJZSA-N	418.450	-0.204	30	20	HBED	
Cc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c(C)n1	1840043345	SPFCSINUZUFSIE-HXUWFJFHSA-N	401.419	-0.144	30	20	HBED	
CCN(CCC#N)S(=O)(=O)N1CC(N(CC)S(=O)(=O)N(CC)CCC#N)C1	410415759	XCXHMSZDGHRACM-UHFFFAOYSA-N	420.561	-0.047	30	20	HBED	
CC(C)N1C(=O)C[C@@H](NC(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)C1=O	475445015	JOPDJOHEJWUNCB-CQSZACIVSA-N	409.406	-0.211	30	20	HBED	
N#CCNC(=O)CNC(=O)NC[C@@H](Cc1cccc(F)c1)C(=O)N1CCOCC1	553803272	YTFZBWNQMIAXCQ-OAHLLOKOSA-N	405.430	-0.218	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)C(=O)N3CCC[C@@H](CC(N)=O)C3)C2=O)cc1	569762165	ATMHRNIDHGTNPJ-DLBZAZTESA-N	411.462	-0.111	30	20	HBED	
Cc1cc(F)ccc1C=c1sc(=C(C#N)C(=O)NC(C)C)n(CC(N)=O)c1=O	608911094	JAUAPMOXEOZUTG-UHFFFAOYSA-N	402.451	-0.130	30	20	HBED	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)C(=O)OCC)CC2)cc1	735814426	ABASXWQLIHZSOM-UHFFFAOYSA-N	409.464	-0.002	30	20	HBED	
N#Cc1ccc(CNC(=O)COC(=O)[C@@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)cc1	746570137	NQQTYOOAROIPOA-CVEARBPZSA-N	419.459	-0.247	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCc2ccco2)sc(=Cc2c(C)cnn2C)c1=O	795198317	VIAIIYKQVVRZMB-UHFFFAOYSA-N	407.455	-0.003	30	20	HBED	
C#CCC[C@H](O)CNC(=O)C(=O)Nc1cnn(CC(=O)N2C[C@H](C)O[C@@H](C)C2)c1	799286466	OGIDRYTUCCSKAY-DZKIICNBSA-N	405.455	-0.652	30	20	HBED	
COCCNC(=O)C1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	899889514	FLRJIHLOGXBXMF-UHFFFAOYSA-N	408.480	-0.274	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2cc3ncccn3n2)C1	1778978590	ONQIMLXQOSLILD-FOIQADDNSA-N	411.418	-0.055	30	20	HBED	
C[C@H](C(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1)n1cnnn1	1779020923	XGEPPFKEPFYQNY-OYABHWKLSA-N	404.475	-0.464	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@@]2(CN(C(=O)C[C@@H]3NC(=O)NC3=O)CCO2)C1	1781392130	ZQWFSCROOSALHQ-FHSNZYRGSA-N	409.443	-0.785	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@@]2(CN(C(=O)CN3C(=O)C=CC3=O)CCO2)C1	1781400684	UHJIZEOQFJSFEP-IFXJQAMLSA-N	406.439	-0.458	30	20	HBED	
CC(C)(C)OC(=O)NC[C@@H](O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CC#N)C[C@@H]21	1783992608	XJKHPVRUFVNSAC-XQLPTFJDSA-N	410.471	-0.235	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CS(=O)(=O)CC)[C@H]2C1	1784446221	PTUJHJYACZDKJU-VGWMRTNUSA-N	400.497	-0.561	30	20	HBED	
O=C(Cn1cncn1)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C[C@@H]21	1787088036	ZWJJGPWUUPFKIJ-UIZPKFSKSA-N	420.470	-0.213	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1ccc(C)n1	1794144942	SFNLWAWDGIGYCY-DFVPARBNSA-N	401.467	-0.360	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C#N)c[nH]1)C2	1797699510	CIVXSJKMVVPSIA-ZIEJDFEHSA-N	402.455	-0.203	30	20	HBED	
O=C(C[C@@H]1NC(=O)NC1=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C#CC1(O)CCCCC1	1798465936	VPHHSCDTNXNAHH-FZKCQIBNSA-N	416.478	-0.079	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1CCN(C(=O)[C@@H](N)CN)[C@@H]1c1cccnc1	1808439423	PCLIAFVLUAMXLL-XYJFISCASA-N	403.483	-0.117	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)COc4ccc(O)nn4)C3)C2)C1	1829672076	LJLJFADSVRDSNE-HXUWFJFHSA-N	418.450	-0.016	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](O)C(C)C)C2)C1	1829762971	VHXWMFXWLVDDNH-WYTZPYIFSA-N	409.483	-0.682	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)C[C@](C)(O)CC(=O)O)C2)C1	1830064473	LUWQGTRHCWRVIB-RBUKOAKNSA-N	411.455	-0.392	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3nsnc3NC)C2)C1	1831386595	AWNACXRUZGEHTF-SCLBCKFNSA-N	423.495	-0.312	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1831451634	HOHUJDUBOCDDLI-BEFAXECRSA-N	412.508	-0.463	30	20	HBED	
COc1cnc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)cn1	1835342755	OQWRKDIZJYEVRR-IBGZPJMESA-N	401.423	-0.141	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3nccnc3C)CCO2)C1	1838210095	BYSHAQHHNDPQFQ-OXQOHEQNSA-N	402.451	-0.107	30	20	HBED	
CC(=O)NCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(C#N)ccc1F)CCO2	1839421786	KXYYSWFCTDLIMW-HXUWFJFHSA-N	418.425	-0.097	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)NC[C@@H]2CC[C@H](C(N)=O)O2)CC1	470173224	JZNLEMWMKVVIJT-LSDHHAIUSA-N	421.479	-0.393	30	20	HBED	
COC(=O)CN(CC#N)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC	525352089	BPQUDESZPLUUNI-UHFFFAOYSA-N	411.436	-0.145	30	20	HBED	
COCCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(C#N)cc2OC)CC1	547417911	MFSKMJUNZZUHGU-UHFFFAOYSA-N	403.439	-0.588	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2cccc(-n3cncn3)c2)CC1	554240407	SUXUASKRUILRAK-UHFFFAOYSA-N	411.466	-0.670	30	20	HBED	
N#Cc1ccc2c(c1)N(C(=O)C(=O)N1CCN(C(=O)C(=O)N3CCCC3)CC1)CC2	559503055	KDKKBVBBEVXJMV-UHFFFAOYSA-N	409.446	-0.259	30	20	HBED	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)C(=O)NC(C)C)CC2)c1	642200055	HIIWWAWQTOPPKI-UHFFFAOYSA-N	422.507	-0.040	30	20	HBED	
CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)C/N=C1/NS(=O)(=O)c2ccccc21	726371735	OTDUIBWSBZGHAA-OAHLLOKOSA-N	421.523	-0.216	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)NC)c2)CC1	728533179	XIHUHVAUTWITOH-UHFFFAOYSA-N	408.480	-0.890	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2cccc(C(=O)N(C)C)c2)CC1	747279301	VFSHCGSSCJCPPO-UHFFFAOYSA-N	406.508	-0.166	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(C[C@@H](O)COc2ccc(C(=O)OC)cc2)CC1	761033455	WZWYCUNRNGKXJS-MRXNPFEDSA-N	411.480	-0.702	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782015561	RWLDPUFLUGVHHS-UPRAQXHNSA-N	410.423	-0.796	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCn3cncn3)C[C@@H]21	1783533138	RMCXEMKXSATUKD-SRMUPAJBSA-N	416.482	-0.494	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)S)[C@H]2C1	1791260054	GJSXJQTWSSSFQB-NDKCEZKHSA-N	407.558	-0.388	30	20	HBED	
C#CCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CS(=O)(=O)N1CCCC1	1796440079	FMBDIADGSDSGRY-HGKCTWBKSA-N	411.524	-0.195	30	20	HBED	
C=CCOCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](COC)NC(C)=O	1797964571	UMAXIVIJGCQAHF-ZMMAXQRCSA-N	411.499	-0.290	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1C[C@@]12C(=O)Nc1ccccc12	1800765361	NYPFZZQPWGSENM-NDWQBAIWSA-N	423.425	-0.426	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc(O)nc3O)C2)C1	1830056523	DGHNDQNBHYENJJ-GOSISDBHSA-N	405.411	-0.492	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(OC)nn3)C2)C1	1831396430	MKBDIGCMFHXVFE-YWZLYKJASA-N	418.450	-0.407	30	20	HBED	
CC[C@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)N(CC)CC	1831675364	PJOSAUDAMMEDRP-UZLBHIALSA-N	409.483	-0.349	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CCN3C(=O)C=CC3=O)CCO2)C1	1832025286	VLXSEQNOQIGQIK-SCLBCKFNSA-N	411.480	-0.924	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3cc(C)[nH]n3)CCO2)C1	1837583460	WNANATYLRAGOKN-JXFKEZNVSA-N	404.467	-0.245	30	20	HBED	
CC(=O)N[C@@H](C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)C(C)(C)C	1840039704	DZRUNSRQQDBXLO-FXAWDEMLSA-N	423.466	-0.918	30	20	HBED	
COc1ncccc1C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041302	DLVAYHPEMWHRJH-LJQANCHMSA-N	403.391	-0.752	30	20	HBED	
C=CCC(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)c3cccnc3)C2)C1	1840171968	JURCWLCECOPVNK-FQEVSTJZSA-N	402.451	-0.156	30	20	HBED	
CS(=O)(=O)CCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1840550239	KWKDYQDXRUVNKL-SFHVURJKSA-N	424.479	-0.609	30	20	HBED	
CNC(=O)CN1CCC(NC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1	25230443	RPYJLICEHHNTEL-UHFFFAOYSA-N	407.496	-0.181	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC[C@H](NS(C)(=O)=O)C3)CC2)o1	52671683	JZOSNZRUPLJMRP-AWEZNQCLSA-N	410.500	-0.483	30	20	HBED	
N#C[C@H]1CSCCN1S(=O)(=O)CCCS(=O)(=O)N1CCSC[C@H]1C#N	443051502	QLHYKFJVESKFRW-BETUJISGSA-N	424.595	-0.082	30	20	HBED	
COC(=O)CN(CC#N)CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	471147102	JLXRSCDJYDMIOK-UHFFFAOYSA-N	412.443	-0.343	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCn3ncnc3C2)CC1	473440971	LAIDEHTUZLLTHE-UHFFFAOYSA-N	415.479	-0.502	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)NC[C@H]3CS(=O)(=O)CCO3)C2=O)cc1	486520022	SBVJUJICXXXEKC-JKSUJKDBSA-N	406.464	-0.228	30	20	HBED	
Cc1ccc(C(=O)N2CCC[C@@H](CS(N)(=O)=O)C2)cc1S(=O)(=O)NCC#N	571271650	XHUQLWRHKPMHHO-CYBMUJFWSA-N	414.509	-0.062	30	20	HBED	
CS(=O)(=O)N1CCC[C@@H]1CNC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1	577561367	LMPWKVCXMFEJGI-OAHLLOKOSA-N	420.495	-0.858	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(c2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1	587982182	NMRQDGWLEZBYHK-BYMDKACISA-N	417.470	-0.892	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)NCCOCCO)cc1	737234129	VVXRNGMFDYMICJ-HMMYKYKNSA-N	412.468	-0.437	30	20	HBED	
O=C(NCCN/C(O)=C1/N=CC=CC1=O)NCCNS(=O)(=O)c1cccs1	747410718	MKYWGQPENGYWSF-YPKPFQOOSA-N	413.481	-0.148	30	20	HBED	
CS(=O)(=O)N1CCN(CC(=O)NS(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1	778635696	ZXZPRJGPYULLDS-UHFFFAOYSA-N	420.900	-0.406	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1	783013744	OCLJEWLJIGTZBE-UHFFFAOYSA-N	420.513	-0.092	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)c1ccc2c(c1)S(=O)(=O)N(CCOC)C2=O	783541905	LICKIAAMKSMRCO-UHFFFAOYSA-N	416.477	-0.192	30	20	HBED	
C#Cc1cccc(NC(=O)C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c1	918429605	JUSVYCKOJWAISY-UHFFFAOYSA-N	406.464	-0.672	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)c1cn(CC(N)=O)nn1	997361821	BMKMWEHTOZZYTO-IYSBERIVSA-N	402.455	-0.394	30	20	HBED	
CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	1672352844	KIBYFAZASOUYGH-BZUAXINKSA-N	406.464	-0.230	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1CCCS(C)(=O)=O	1723935565	QOJPRUUTMVDOPY-BXUZGUMPSA-N	422.508	-0.235	30	20	HBED	
CCS(=O)(=O)NCCn1c(C(=O)N2CCCC2)nnc1N1CCO[C@H](C#N)C1	1766721340	RNXPQAMEAWLJQJ-CYBMUJFWSA-N	411.488	-0.818	30	20	HBED	
C[C@@H](NC(=O)c1ccccc1)C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783568497	YEIDNNQXQMXDEN-QVKFZJNVSA-N	413.430	-0.277	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CC(c4ccccc4)=NN3)C[C@@H]21	1791077562	JBEHDGSHESWMCK-CAMMJAKZSA-N	424.457	-0.180	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](O)N1CCOCC1)C2	1799394488	ITNBQKPDSSQJFC-QFXBJFAPSA-N	412.487	-0.973	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc3c(c1)NC(=O)CO3)C2	1800777389	RLBMHMMQJUDXHK-DBWKPXFBSA-N	413.386	-0.691	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(-c3cccnc3)[nH]n1)C2	1800777803	CYORZTGKKPVKPB-HBCWATKFSA-N	409.402	-0.237	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CCC(=O)NC3)CCO2)C1	1829957108	ZLJBEHVJEMPNTG-JXXFODFXSA-N	424.498	-0.230	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3cnccn3)CCO2)C1	1830959645	DKZYMPFFWBIZCA-OXJNMPFZSA-N	402.451	-0.486	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc(N(C)C)o3)C2)C1	1831391365	ODIZBPBMAQSFKN-FOIQADDNSA-N	420.466	-0.151	30	20	HBED	
CN[C@@H](CC(=O)NC1CCN(C2CCN(C(=O)[C@@H](C)S)CC2)CC1)C(=O)O	1834739486	CJGZLFQBWUNQCI-DOMZBBRYSA-N	400.545	-0.061	30	20	HBED	
N#CCC(=O)N1CCO[C@@]2(COCCN(C(=O)CN3C(=O)CSC3=S)C2)C1	1834767593	MASMVGYDZVVIBH-INIZCTEOSA-N	412.493	-0.783	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=C/C(=O)OCC)CCO2)C1	1834769579	MLAVLHQNENBLRA-AIRUHKMPSA-N	408.451	-0.400	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCCO3)C2)C1	1835675250	ZXSYCCROCXZPIQ-UZLBHIALSA-N	408.499	-0.096	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](COC(C)=O)OC(C)=O)CCO2	1837501207	GUQXORAXDDZSFE-PXNSSMCTSA-N	424.450	-0.649	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1837728091	SJFXBBOLOMADAT-FXAWDEMLSA-N	407.467	-0.993	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)Cn4ccnn4)C3)C2)c1	1838906075	OOUJILHQAQIUIY-HXUWFJFHSA-N	410.434	-0.080	30	20	HBED	
C=CCC(CC=C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1C[C@H](O)CN1)CCO2	1839076408	OACLRQGOUPQUAG-BBTUJRGHSA-N	407.511	-0.066	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCn3cncn3)C2)C1	1839228487	FPBOKLSKOVHZGA-LPHOPBHVSA-N	422.486	-0.075	30	20	HBED	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)C(=O)NC3CC3)CC2)cc1	60841164	YKLNYZPEHOQUJA-UHFFFAOYSA-N	420.491	-0.286	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)Nc1ccc(-n2cnnn2)cc1	465412736	CCJTXRUMJSQKSM-ZDUSSCGKSA-N	418.421	0.000	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@H](CS(N)(=O)=O)C1	481763590	DWOPQCLULXRUFR-OCCSQVGLSA-N	414.509	-0.248	30	20	HBED	
Cn1c(=O)c2cc(C(=O)N(CCC#N)CCN3CCOCC3)cnc2n(C)c1=O	502532929	VBCFQNSXITULSZ-UHFFFAOYSA-N	400.439	-0.680	30	20	HBED	
O=C(CCOCCOCCOCCOCCOCCO)ON1C(=O)CCC1=O	514278369	XGBWDTOMQTYUMY-UHFFFAOYSA-N	407.416	-0.941	30	20	HBED	
N#Cc1ccc(Cn2cnc(NC(=O)C(=O)N3CC[C@H](NC(=O)NC4CC4)C3)n2)cc1	546908110	WGQSTBNZFHJSDL-INIZCTEOSA-N	422.449	0.199	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@@H]2CCCN(CC(F)(F)F)C2=O)C1=O	561708073	XDYUDDPUWOUXEA-NEPJUHHUSA-N	404.389	-0.099	30	20	HBED	
CNS(=O)(=O)c1cccc(NC(=O)CNS(=O)(=O)c2cncc(C#N)c2)c1	571484675	BGLGIJXBTWAYSP-UHFFFAOYSA-N	409.449	-0.222	30	20	HBED	
Cn1c(N)c(C(=O)CN2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)c(=O)n(C)c1=O	679537466	CIIGLRCDGFCDQA-HNNXBMFYSA-N	414.441	-0.130	30	20	HBED	
Cn1cc(S(=O)(=O)NCC(=O)O[C@@H]2CCN(c3sccc3C#N)C2=O)cn1	751646491	NRWLLVJPLQEVKW-GFCCVEGCSA-N	409.449	-0.020	30	20	HBED	
C=CCNS(=O)(=O)c1cc(C(=O)NCCNS(=O)(=O)N(C)C)ccc1F	808111082	NCJZBQRJMLEAMO-UHFFFAOYSA-N	408.477	-0.584	30	20	HBED	
CN1CC[C@H](N2CCC(NC(=O)C/N=C3/NS(=O)(=O)c4ccccc43)CC2)C1=O	819803533	QEZRRNMCBPOLSZ-HNNXBMFYSA-N	419.507	-0.464	30	20	HBED	
C#CCNC(=O)c1ccccc1NC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	921163738	OHEHXONYWOGXQE-UHFFFAOYSA-N	408.418	-0.175	30	20	HBED	
C=CCNC(=O)CNCc1cn([C@@H]2CCN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C2)nn1	1098690835	UPKKDLCVIUJLNA-PITCONLNSA-N	400.483	-0.133	30	20	HBED	
COc1ccccc1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N1CCN(CC#N)CC1	1339397266	SQBHOMAODHYNFN-INIZCTEOSA-N	422.507	-0.104	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)c3cccc4c3NC(=O)C4=O)C2)C1	1778714502	SVUMVACSWPPXOL-HXUWFJFHSA-N	411.370	-0.647	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)CC[S@](=O)CC)C2)C1	1778812989	FBFZLDFQZRSACH-BZXRZBMKSA-N	411.524	-0.167	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)COc3cccnn3)C[C@@H]21	1784481086	GGEKLNAPOXDUCZ-QZWWFDLISA-N	402.451	-0.127	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCN3CCOC3=O)C[C@@H]21	1784483707	IHGPLDCIAJBTLX-QAETUUGQSA-N	407.467	-0.153	30	20	HBED	
CC(=O)NCC(=O)N1CCO[C@]2(CCN(C(=O)COc3ccccc3C#N)C2)C1	1785383825	ZHNBNWXRELAJTQ-FQEVSTJZSA-N	400.435	-0.097	30	20	HBED	
N#Cc1cccc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CC[C@@H](N)C(N)=O)[C@H]3C2)c1	1786890265	SYXUFYZBYIIITH-FJIDUMEYSA-N	413.478	-0.256	30	20	HBED	
N#CCCC(=O)NC[C@@H]1CCN(C(=O)c2cc(=O)n3[nH]nnc3n2)[C@H]1c1cccnc1	1806861925	GCKRGFIJIPRCMB-GUYCJALGSA-N	421.421	-0.169	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@H](CNC(=O)CN2C(=O)C=CC2=O)[C@H]1c1cccnc1	1813176841	GKZGOFRULZYVDE-VBKZILBWSA-N	410.386	-0.900	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](S)C(C)C)C2)C1	1831331455	CQZANUZGFNGZEH-DOTOQJQBSA-N	422.569	-0.168	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)COc3cccnc3)C2)C1	1831386922	KWBIJLKGKBJRIK-DYESRHJHSA-N	417.462	-0.045	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc(C)nc3)C2)C1	1831392004	YZVFFCHUZGMKMS-FOIQADDNSA-N	402.451	-0.107	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccnn1C)CCO2	1834235322	AKAGPAUYQNKVKO-FQEVSTJZSA-N	420.466	-0.001	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)c3cccnn3)CCO2)C1	1837870260	DFBLCQMVNYJIEL-FQEVSTJZSA-N	416.482	-0.172	30	20	HBED	
CCc1cc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)n(C)n1	1838046552	JYNXYKVULYUNML-IBGZPJMESA-N	404.423	-0.860	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)N(C)C)C2)C1	1839887165	YDRHROCCONEKSA-KRWDZBQOSA-N	418.441	-0.075	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCC(F)(F)C3)C2)C1	1840040794	YIWIZODJLYNPGT-SUMWQHHRSA-N	400.378	-0.034	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccnc(Cl)c3)C2)C1	1840041306	DMURVJLZQKHWSK-SFHVURJKSA-N	407.810	-0.107	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)CS(C)(=O)=O)C2)C1	1840840623	GJVQDHOYZQPCMY-MAUKXSAKSA-N	400.497	-0.463	30	20	HBED	
CC(C)CCN(CCC#N)C(=O)C(=O)Nc1ccn(CC(=O)N2CCOCC2)n1	439587294	BUHOWNPLLSGXNZ-UHFFFAOYSA-N	404.471	0.469	30	20	HBED	
CCOC(=O)[C@@](C)(O)CNC(=O)C(=O)Nc1nn(-c2ccc(C#N)cn2)cc1C	441353365	VNXFOZSMNBFCGR-SFHVURJKSA-N	400.395	-0.184	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)C(=O)Nc3cnn(CC(=O)NC4CC4)c3)CC2)nc1	490383422	YRDSQRMIVICSRP-UHFFFAOYSA-N	422.449	-0.284	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)N1CCN(C(=O)CC#N)CC1	503629546	SYQNEMDMVMLNOV-GFCCVEGCSA-N	407.452	-0.963	30	20	HBED	
COC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)C(=O)N2CCO[C@H](C#N)C2)cc1	520700487	QIIBMRXWLRSJJS-TZMCWYRMSA-N	410.452	-0.311	30	20	HBED	
N#C[C@@H]1CN(C(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1	611643149	JXYAKCGDQJGOHI-BZPMIXESSA-N	410.408	-0.530	30	20	HBED	
C#CCOc1ccccc1NC(=O)C(=O)NCCNS(=O)(=O)Cc1ccon1	773407431	MDNGRYZKEQEADX-UHFFFAOYSA-N	406.420	-0.139	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2cccc(C(=O)O)c2Cl)c(=O)n(C)c1=O	814883089	AAISDPDJYITVPF-UHFFFAOYSA-N	400.800	-0.252	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC(CS(C)(=O)=O)CC1)c1cc[nH]n1	817040091	IITJMZHBIRFHMA-UHFFFAOYSA-N	400.457	-0.023	30	20	HBED	
C#CCN(C)CCCNC(=O)CNS(=O)(=O)c1ccc(CNC(C)=O)s1	818611897	HRFHKVWJRIYCKR-UHFFFAOYSA-N	400.526	-0.266	30	20	HBED	
N#Cc1cnc(N2CCN([C@H]3CS(=O)(=O)C[C@@H]3O)CC2)c(Br)c1	1612218439	UPBMXOGMHDJNCB-STQMWFEESA-N	401.286	-0.004	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)Cn1cnnn1)C2	1780739427	JHDGSFASUFTDPR-DNVCBOLYSA-N	420.470	-0.304	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(CCN(C(=O)CN(CCO)CCO)C2)C1	1783257530	YUOYONKQSKWRFL-FQEVSTJZSA-N	413.515	-0.914	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@H]3NC(=O)NC3=O)[C@H]2C1	1785149563	NGZXUDOBRDIIPX-DKBOKBLXSA-N	412.512	-0.481	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)nc(O)c3)C2)C1	1831394142	XKPBWEQAJAVBMY-VBKZILBWSA-N	419.434	-0.399	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3ncccn3)CCO2)C1	1833162333	VKCBNQSLYAEGIN-UZLBHIALSA-N	402.451	-0.486	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnnn3C)CCO2)C1	1833232139	MYYYFJGSWGXNSA-KXBFYZLASA-N	407.471	-0.542	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCO[C@@]2(COCCN(C(=O)C#Cc3ccccc3)C2)C1	1835252282	CLRBOIWFABTJHX-HXUWFJFHSA-N	420.487	-0.461	30	20	HBED	
N=C(N)NCC(=O)N1CCC(N2CCC(NC(=O)C/N=C/c3ccco3)CC2)CC1	1835778144	ZFGQDJVCKJPEJK-FSJBWODESA-N	417.514	-0.247	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnc(N)s3)CCO2)C1	1835840889	YPCNZOYGUFJCOX-FZKQIMNGSA-N	408.480	-0.166	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCOC[C@]3(C2)CN(C(=O)Cn2cncn2)CCO3)cc1	1836130603	OLPWAWQHHSMSCK-NRFANRHFSA-N	424.461	-0.151	30	20	HBED	
C[C@H](S)C(=O)N1CCC(OC2CCN(C(=O)CN3C(=O)CNC3=O)CC2)CC1	1837047351	WOMZBIIBEACYBN-LBPRGKRZSA-N	412.512	-0.145	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ncn(C)n3)C2)C1	1837394513	CFIPXLQPYXYXPF-IFXJQAMLSA-N	407.471	-0.542	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(CN(C(=O)c4c[nH]c(=O)cn4)CCO3)C2)c1	1838640598	KIGYSHLLERWSGE-IBGZPJMESA-N	412.406	-0.647	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CCCN(C)C3)CCO2)C1	1839063823	YDTAIOFEHLBSDI-OPYAIIAOSA-N	407.511	-0.177	30	20	HBED	
Cc1ccc(C(=O)C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cc1	1840100185	YFMZACSRMFTHEE-OAQYLSRUSA-N	414.414	-0.278	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCCS3(=O)=O)C2)C1	1840164351	GRZFYVSRMHKNKS-WOSRLPQWSA-N	406.526	-0.662	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)CN4CCOC4=O)C3)C2)CCC1	1840812468	STMWLZCBADWWFW-LJQANCHMSA-N	406.439	-0.411	30	20	HBED	
C=CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CN1C(=O)CSC1=S)CCO2	1840897299	UWPKBOCBIAQPID-QGZVFWFLSA-N	413.521	-0.121	30	20	HBED	
C[C@@H](C#N)CN(C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1	409596582	UCDMPTUHIXUTDX-NSHDSACASA-N	419.485	-0.979	30	20	HBED	
CNS(=O)(=O)c1cccc(NC(=O)CNS(=O)(=O)N(C)C[C@@H](C)C#N)c1	410119052	CJCSANSQBBLBID-NSHDSACASA-N	403.486	-0.541	30	20	HBED	
CCN(C[C@H](C)C#N)S(=O)(=O)NCCN(C)S(=O)(=O)N(CC)C[C@@H](C)C#N	410383336	CXGKMKPSAQYGPU-CABCVRRESA-N	422.577	-0.039	30	20	HBED	
C=CCNS(=O)(=O)c1cccc(C(=O)NCCNS(=O)(=O)NC(C)C)c1	428429266	CGVGKZUGYWNPSH-UHFFFAOYSA-N	404.514	-0.287	30	20	HBED	
CN(Cc1ccc(C#N)cc1)C(=O)C(=O)Nc1ccn(CC(=O)N2CCOCC2)n1	468461386	RBLVWOYJWSCYKS-UHFFFAOYSA-N	410.434	0.211	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@H]2CC[C@H](C(N)=O)O2)cc1	470990706	BMTCLNFPSYWSQL-UKRRQHHQSA-N	424.479	-0.419	30	20	HBED	
N#CCC1(O)CN(C(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])C1	476823170	MZGYQOCAERKVFN-YPMHNXCESA-N	410.408	-0.794	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccc([N+](=O)[O-])cc2)c(=O)n1CC(N)=O	608911110	KMEFYJRIJNEQJD-UHFFFAOYSA-N	415.431	-0.667	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1-c1ccc(OC)nc1	726961254	GLMBDQXOMFKQDL-UHFFFAOYSA-N	422.470	-0.159	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NC[C@@H]2COc3ccccc3O2)CC1	761025899	XYWKPBCPMWLBFD-OAHLLOKOSA-N	408.480	-0.972	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2ccc([N+](=O)[O-])s2)c1=O	782250732	XWYGLFDMUDDDOZ-UHFFFAOYSA-N	418.456	-0.222	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2c[nH]ccc2=NC(=O)C(C)(C)C)c(=O)n(C)c1=O	783856575	DLYDCQSXJZUMKB-UHFFFAOYSA-N	422.467	-0.802	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NCCC(=O)N1CCN(c2ccccn2)CC1)[C@H]1CCCO1	804082149	UXFKSPXPWADEKN-DLBZAZTESA-N	413.478	-0.467	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)C(=O)NC[C@@H]3COC4(CCOCC4)O3)CC2)nc1	806713150	MMTWAADLLKYZTQ-MRXNPFEDSA-N	415.450	-0.360	30	20	HBED	
CS(=O)(=O)N1CCN(CCNC(=O)[C@H]2CC(=O)N(c3ccc(C#N)cc3)C2)CC1	1251337700	KQQCFTFASZOFLL-INIZCTEOSA-N	419.507	-0.395	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1CCCC(=O)N(C)C	1706890433	NXLPBWKNRRXFLA-CHWSQXEVSA-N	413.504	-0.515	30	20	HBED	
NC[C@H](N)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1778000321	AVPMVQOGZNNTDV-WLAOWREYSA-N	411.503	-0.685	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)COC(=O)C(F)(F)F)C2)C1	1778891448	GFGBKKFMCZTUKX-WBMJQRKESA-N	406.357	-0.040	30	20	HBED	
CC(=O)Nc1ccc(C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)cc1O	1783562990	LQBANSPYEOXSHI-HXUWFJFHSA-N	415.402	-0.118	30	20	HBED	
CC(C)(C#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CNCP(=O)(O)O)C[C@@H]21	1783681980	SOGNCLOFGZLQRI-AVGNSLFASA-N	402.388	-0.759	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@]2(CN(C(=O)c3cc(=O)nc4cccnn34)CCO2)C1	1783896656	FJYQFBPWKJVMKJ-KPZWWZAWSA-N	403.464	-0.149	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CNCP(=O)(O)O)[C@H]2C1	1786789324	ZNZDDPAEFBJPCZ-QPSCCSFWSA-N	419.415	-0.718	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1797939705	QNXMOSLHNBYQBN-PNBKFKSVSA-N	405.499	-0.451	30	20	HBED	
NC(=O)CC[C@H](N)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/O[C@@H]1CCCCO1	1798494580	IJKFBXOCYNPTET-VBLTYIAFSA-N	409.487	-0.254	30	20	HBED	
COc1cc(OC)cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)c1	1798898979	JHPPVBLAFZJIJX-HBCWATKFSA-N	402.403	-0.005	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@H](CNC(=O)c2cc(C(=O)O)ncn2)[C@H]1c1cccnc1	1804972305	CERSXQIKHRQFLK-SCLBCKFNSA-N	423.385	-0.023	30	20	HBED	
C#CCCC(=O)N1CC[C@H](CNC(=O)CN(CCO)CCO)[C@@H]1c1cccnc1	1812719716	JKHUAFSOAFKHPS-NQIIRXRSSA-N	402.495	-0.213	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)c2nc3ncccn3n2)[C@H]1c1cccnc1	1812878204	VNGYLZTXTYAYAK-YOEHRIQHSA-N	419.401	-0.073	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1CCc2nc(NC(=O)CN3CCNC3=N)sc2C1	1814915775	FVGFBDMCUXADJO-NWDGAFQWSA-N	404.496	-0.067	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N[C@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825666501	FWWBPUMBGHQZOO-RTHLEPHNSA-N	410.408	-0.792	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(=O)c3cccn3C)C2)C1	1831401772	FLQLXZWUAJSDCN-IERDGZPVSA-N	417.462	-0.298	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)COc3cccnn3)C2)C1	1831438411	QMIFAWGNMYBNPB-JXFKEZNVSA-N	420.466	-0.097	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1	1835681377	UORFMVAVNQRYNB-MXTNKPTQSA-N	420.510	-0.383	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3nc(C)no3)CCO2)C1	1836067485	GLTWSMYIYUALDD-KUHUBIRLSA-N	408.455	-0.032	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc3n(n1)CCCC3)CCO2	1836981333	STOBUZQIRGOVPF-HXUWFJFHSA-N	416.434	-0.623	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CC(=O)N(C4CCCC4)C3)C2)C1	1839806502	QWRJERJRAFAXQY-KKSFZXQISA-N	403.479	-0.133	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@H]2CNC(=O)C2)CCO3)c1	1839872150	IMSQDWCJVGFNPA-UTKZUKDTSA-N	412.446	-0.236	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)CCC3=O)CC2)cc1	24185901	POSJGMYOXFULAV-UHFFFAOYSA-N	404.448	-0.070	30	20	HBED	
N#CCCn1ccc(NC(=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCOCC2)n1	441787589	JYFLVACLXCOWNM-QGZVFWFLSA-N	424.461	0.322	30	20	HBED	
CNS(=O)(=O)C[C@H]1CCCN1C(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1	482858144	OKJSRQMGWIAHPM-GXTWGEPZSA-N	414.509	-0.235	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccncc2)c1=O	523088865	NQXZDZGQLIBFSE-UHFFFAOYSA-N	414.487	-0.297	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC2=C(C(=O)OCC)[C@H](C)NC(=O)N2)C1=O	726042576	KFWUPZYLEFCGQH-VIFPVBQESA-N	408.367	-0.975	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCCC[C@H]2C(N)=O)cc1	749006003	SDNWGHPNEUQZEW-AWEZNQCLSA-N	408.436	-0.754	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cccc(OC)n2)c(=O)n1CCOC	790420915	IXZCYXIPBDVYBC-UHFFFAOYSA-N	402.476	-0.011	30	20	HBED	
C#CCCN1CCN(c2nc(=NCC#C)nc(N3CCN(CCC#C)CC3)[nH]2)CC1	804429430	DHUBIHLJIOARLT-UHFFFAOYSA-N	406.538	-0.371	30	20	HBED	
COc1ccc(S(=O)(=O)NCCC(=O)N[C@@H]2CCCN(O)C2=O)cc1OC	816754026	UXIVOFDVKCXBGF-GFCCVEGCSA-N	401.441	-0.131	30	20	HBED	
CS(=O)(=O)N1CC[C@H](NC(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	1312628042	YNYGNOLBHNBGNM-HOTGVXAUSA-N	405.480	-0.008	30	20	HBED	
N#Cc1ccc(N2C[C@H](C(=O)N3CCN(S(N)(=O)=O)CC3)CC2=O)cc1Cl	1558122687	ZAZUIDOFUCJXRB-GFCCVEGCSA-N	411.871	-0.088	30	20	HBED	
C=C(C(=O)N1CC[C@]2(CN(C(=O)C[C@H]3NC(=O)NC3=O)CCO2)C1)C(F)(F)F	1783202282	GJMIDKBGDWDRRZ-BMIGLBTASA-N	404.345	-0.467	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)CSc3nc[nH]n3)C2)C1	1784388125	VBXDMTGGMOXMGY-DDKKJVIOSA-N	420.495	-0.415	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H]3CC[C@@H]4CCC(=O)N4C3)[C@H]2C1	1789772411	RKGSMINMWUCGQZ-KSWRQPAISA-N	417.462	-0.545	30	20	HBED	
N#Cc1ccc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@@H](N)CCC(N)=O)C3)cc1	1792556954	BHFPEFKDWXXKHM-CLWJZODNSA-N	413.478	-0.717	30	20	HBED	
N#Cc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CN2CC(=O)NC2=O)cc1	1793835031	WZUZLTMONSGHKT-JLVBRIDZSA-N	411.418	-0.687	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN(C)C(=O)C(=O)O)C2	1797650874	YMVRJQVARAMCHQ-IVSAIRAKSA-N	407.467	-0.113	30	20	HBED	
COC(=O)CSCC(=O)N1CCOC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831209253	UKKLFYBBBOMGRC-IBGZPJMESA-N	410.492	-0.238	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@]2(COCCN(C(=O)c3cc(O)nc(O)c3)C2)C1	1831215460	NWZQHFFMAYRGBW-HXUWFJFHSA-N	401.419	-0.024	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCOC[C@@]2(C1)CN(C(=O)Cn1nccn1)CCO2	1839235140	SARCAJHUBSYLDN-OAQYLSRUSA-N	409.446	-0.214	30	20	HBED	
C=CCn1nnnc1SCC(=O)N1CCN(c2ncnc3c2cnn3C)CC1	52910524	RAMXCOIOTFRMQG-UHFFFAOYSA-N	400.472	-0.023	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)N1CCN(S(=O)(=O)N(C)C[C@@H](C)C#N)[C@H](C)C1	409542510	HGYRVWLJESKFCU-QLFBSQMISA-N	420.561	-0.335	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)C1=O	410112348	CEWMQBQJOQMBDK-INIZCTEOSA-N	420.491	-0.334	30	20	HBED	
CCN(C[C@H](C)C#N)S(=O)(=O)N1CCN([C@@H](C)C(=O)NCCCOC)CC1	410159419	OADJYYDSRSJGHD-CVEARBPZSA-N	403.549	-0.128	30	20	HBED	
COCCS(=O)(=O)c1ccc(CNS(=O)(=O)N2CCO[C@@H](C#N)C2)cc1	410401040	UWZSARBLGNKTJT-AWEZNQCLSA-N	403.482	-0.335	30	20	HBED	
COC(=O)Cn1cc(CNC(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)nn1	472088872	POSXBFBFLQXRHC-UHFFFAOYSA-N	401.431	-0.604	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N(C)c2ccc(S(=O)(=O)N(C)C)cc2)C1=O	487637450	SAMDLHGYWAACDU-UHFFFAOYSA-N	408.436	-0.124	30	20	HBED	
C=C(C)Cn1c([C@@H](C)OCCOC)nnc1N1CCN(C(=O)Cn2cnnn2)CC1	559026356	PEJOQDSDOKTBIY-OAHLLOKOSA-N	419.490	-0.087	30	20	HBED	
CCS(=O)(=O)NCCNC(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2Cl)n1	583044867	BYTPKQGBDSURIW-UHFFFAOYSA-N	424.870	0.391	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)NC[C@H]2CCC[C@]23NC(=O)NC3=O)cc1	589438306	FPYSKGYYTTXLKF-PXAZEXFGSA-N	405.436	-0.669	30	20	HBED	
CCCNC(=O)CN(C)C(=O)COC(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1	767679643	JAQAWQIGFGEXRF-ZDUSSCGKSA-N	424.479	-0.247	30	20	HBED	
CC(C)(C#N)CS(=O)(=O)NC(=O)CCC(=O)N1CCN(c2ncccn2)CC1	776137516	DKVSKCLRIJOPOI-UHFFFAOYSA-N	408.484	-0.099	30	20	HBED	
CCN1CCN(C(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c2ccccc2C#N)CC1	916605204	ZUGWZNNCHIRWDJ-CQSZACIVSA-N	408.480	-0.068	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)NCCS(N)(=O)=O)cc1	918214467	YEXQHFCQMOYEII-QGOAFFKASA-N	403.486	-0.091	30	20	HBED	
COC(=O)[C@H]1CS(=O)(=O)CCN1C(=O)[C@@H]1CC(=O)N(c2ccc(C#N)cc2)C1	1353861038	MODLFDBMFBZAQV-UKRRQHHQSA-N	405.432	-0.290	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(CCN(C(=O)c3cc(=O)nc4cccnn34)C2)C1	1780062736	PIPGVDXXOGHNKX-KZULUSFZSA-N	403.464	-0.149	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@@]2(CN(C(=O)CN3C(=O)C=CC3=O)CCO2)C1	1781400683	UHJIZEOQFJSFEP-AUUYWEPGSA-N	406.439	-0.458	30	20	HBED	
C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1n[nH]c3c1CS(=O)(=O)C3)C2	1781692849	KAVLDNQKOZLBAF-RDTXWAMCSA-N	406.464	-0.401	30	20	HBED	
Cn1nc(C(F)(F)F)cc1C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783567169	SBCSZQDLKMZCQB-MRXNPFEDSA-N	414.340	-0.030	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)CNC(=O)C(F)(F)F)C2)C1	1783976158	SGKCQFRSDXTSES-WBMJQRKESA-N	405.373	-0.467	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CC[C@@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1784368664	DNPCTHQNNQUYJQ-OXQOHEQNSA-N	416.482	-0.163	30	20	HBED	
CN(CC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)/C=N/O[C@H]1CCCCO1)C2)C(=O)C(=O)O	1801329374	WAKPFUKPFYNSGQ-VLIREIDCSA-N	424.454	-0.303	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCC(N2CCC(NC(=O)CNC(=N)N)CC2)CC1	1834678842	LZHAPGJXSBPNGH-UHFFFAOYSA-N	422.530	-0.450	30	20	HBED	
N#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)COC(=O)C(F)(F)F)C2)C1	1835356909	RYXPBIXRQJMKHT-HNNXBMFYSA-N	407.345	-0.148	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cnc(O)[nH]1)CCO2	1838069950	UZEUHEDUSMCYLZ-IBGZPJMESA-N	422.438	-0.305	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1c[nH]nc1C)CCO2	1838675741	CHIRBMFQHAIDLT-BBIZLLLXSA-N	417.466	-0.353	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)Cc4cnccn4)C3)C2)c1	1838733305	YDBNBNFMSVCWIE-HXUWFJFHSA-N	410.434	-0.011	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C4=NNC(=O)C4)C3)C2)c1	1838907288	JKQMMCXCQFNKQJ-HXUWFJFHSA-N	411.418	-0.496	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H]4C[C@H](O)CN4)C3)C2)cc1	1838952615	CYDSUESFUOKZNM-BBTUJRGHSA-N	414.462	-0.649	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCn3cncn3)CCO2)C1	1840357105	OBBCFGCWEYXYEY-QFBILLFUSA-N	407.471	-0.284	30	20	HBED	
N#Cc1ccc(Cl)c(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c1	444040503	YDYOHASEEQZWRF-KGLIPLIRSA-N	419.912	-0.012	30	20	HBED	
CS(=O)(=O)N1CCCN(C(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)CC1	460591469	ODTAFXFADYLRQB-UHFFFAOYSA-N	417.451	-0.429	30	20	HBED	
N#C[C@@H]1N(C(=O)CNS(=O)(=O)c2c[nH]c(C(N)=O)c2)CCC[C@]12CCCCO2	468638110	NBKWTLVYUYWVJL-WMLDXEAASA-N	409.468	-0.154	30	20	HBED	
Cc1cc(F)ccc1C=c1sc(=C(C#N)C(=O)[C@@H]2CCOC2)n(CC(N)=O)c1=O	548617726	BTXXIPMTWZSAOG-CYBMUJFWSA-N	415.446	-0.049	30	20	HBED	
CCOC(=O)CNC(=O)[C@H]1COCCN1CCS(=O)(=O)c1ccc(C#N)cn1	579052111	CJFXEVOBRWMKQJ-CQSZACIVSA-N	410.452	-0.893	30	20	HBED	
CN1CCC[C@@H]1C(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	582817020	TUSFIYOESUNGLF-QGZVFWFLSA-N	419.507	-0.398	30	20	HBED	
C[C@@H](CC(=O)NS(=O)(=O)c1cnccn1)/N=C1/NS(=O)(=O)c2ccccc21	758586020	PMANMKNRWUUORY-JTQLQIEISA-N	409.449	-0.201	30	20	HBED	
CN(C)C(=O)CN1CCN(C(=O)COC(=O)C#Cc2ccc3c(c2)OCO3)CC1	761213148	LQRLOZBBFRVQJY-UHFFFAOYSA-N	401.419	-0.458	30	20	HBED	
CCOC(=O)CN(C)C(=O)COC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1	784212802	PHOLOGCOPWWIOC-GFCCVEGCSA-N	411.436	-0.210	30	20	HBED	
CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCCS(=O)(=O)NC	784706817	KDFKBFOAKIUDGM-ZDUSSCGKSA-N	416.525	-0.051	30	20	HBED	
CN(Cc1nnc2n1CCNC2=O)C(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	1303605806	LDYORWMWWYUZBK-UHFFFAOYSA-N	417.451	-0.891	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N1CCN(S(=O)(=O)C2CC2)CC1	1584788953	ZYPLNKRJGMIYST-UHFFFAOYSA-N	412.493	-0.639	30	20	HBED	
C[C@@H]1CCC[C@H](NC(=O)CN2CCN(C(=O)Cn3cc(C#N)c(O)nc3=O)CC2)C1	1585762962	VPLKEQOWCDKKQF-ZBFHGGJFSA-N	416.482	-0.340	30	20	HBED	
CCOC(=O)CNC(=O)[C@@H]1COCCN1C[C@@H](O)COc1ccc(CC#N)cc1	1642564860	ZLYAFLXUQOWVBV-AEFFLSMTSA-N	405.451	-0.128	30	20	HBED	
CCS(=O)(=O)NCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)C[C@H](C)C#N	1747444696	OKJZBKHYSRPRQE-CHWSQXEVSA-N	418.545	-0.285	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CC[C@]2(C1)CN(C(=O)CN1C(=O)C=CC1=O)CCO2	1779020695	TXJCBGMFKNMIHO-JLDPKJTDSA-N	417.466	-0.787	30	20	HBED	
COc1ccc(CC(=O)N2CC[C@@]3(CN(C(=O)CNC(=N)N)CCO3)C2)c(C#N)c1	1781173813	ICBHEKRVHKXHNK-FQEVSTJZSA-N	414.466	-0.578	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H]1CC(c3ccccc3)=NN1)CCO2	1783566304	SPHUIGVQTNLKFQ-LAUBAEHRSA-N	410.430	-0.330	30	20	HBED	
CC(C)(C#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCN3C(=O)C=CC3=O)C[C@@H]21	1783679506	CSWMURRXLSXHAF-KKUMJFAQSA-N	402.451	-0.169	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](COC(C)=O)OC(C)=O)C2	1793344502	QKAVFTUDXRBMCC-UWLPGLTFSA-N	424.450	-0.891	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1nc(C)no1	1795814035	TXEKKIWNARGFLA-PXAQZEHQSA-N	403.439	-0.631	30	20	HBED	
C#CCCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(=O)n2[nH]nnc2n1	1796110942	PUNDBYJNUAKSBT-FVCICTRLSA-N	413.438	-0.791	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1CCOC1=O)C2	1797713625	VJDRRPIILCAQIZ-IVSAIRAKSA-N	409.483	-0.009	30	20	HBED	
COc1ccc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CNC(C)=O)C3)c(C#N)c1	1799239964	XRXCFYRVMFPIOD-UPHUGPLXSA-N	414.462	-0.165	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCS(C)(=O)=O	1801529506	GQOWRLWUDIIVAY-HLPPOEQASA-N	402.513	-0.416	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812881628	XKMOODOOMFNDLW-JTDSTZFVSA-N	416.434	-0.674	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cn[nH]c3)C2)C1	1829765975	CPOSGUBLIIJYID-LLHWWHOWSA-N	403.439	-0.662	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cc1	1829907348	JIGOZCUOZGOICV-OAQYLSRUSA-N	411.414	-0.355	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(=O)oc3)C2)C1	1831391620	STABWRAYABZSDH-FOIQADDNSA-N	404.419	-0.252	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccnc3C)C2)C1	1831402350	WGGAVLVNLQULDN-JXFKEZNVSA-N	404.467	-0.314	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1)n1ccnn1	1838740295	JSISKCQOTXZDFM-KUHUBIRLSA-N	413.438	-0.191	30	20	HBED	
CN(C)C(=O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc(C#N)cc1)CCO2	1838950031	KCYNZEXOBDHEGD-HXUWFJFHSA-N	400.435	-0.284	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(Cl)nc3)C2)C1	1840040719	VDLQTGACZZDZGS-GOSISDBHSA-N	407.810	-0.107	30	20	HBED	
CS(=O)(=O)Cc1ncccc1C(=O)N1CCCC12CN(C(=O)C#CC(=O)O)C2	1842241281	DKTQGSJMTAODSL-UHFFFAOYSA-N	405.432	-0.469	30	20	HBED	
CCN(CCC#N)S(=O)(=O)N1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1	409590388	BLUDPYANLGMNPT-HUUCEWRRSA-N	423.561	-0.562	30	20	HBED	
N#Cc1c(F)cccc1-n1ccc(NC(=O)C(=O)N2CCC[C@H](S(N)(=O)=O)C2)n1	437347940	RBJJQKMFNNEOFD-NSHDSACASA-N	420.426	0.101	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN(CCO)CCCO)CC1	522776399	BPDDSEMWYMHPFG-UHFFFAOYSA-N	410.496	-0.932	30	20	HBED	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)Cn2cnc(C#N)n2)CC1	532860805	TVKYOXQYAPQNHN-UHFFFAOYSA-N	419.423	-0.101	30	20	HBED	
CNC(=O)Cn1nc(NC(=O)C(=O)N2CC[C@H](Oc3ccc(C#N)cn3)C2)cc1C	556327057	IMFFKERLMZBOQX-AWEZNQCLSA-N	411.422	-0.177	30	20	HBED	
COCCCNC(=O)[C@H](C)N1CCN(C(=O)C(=O)Nc2ccc(C#N)cn2)CC1	559667830	ADFMURHQSLGFMZ-AWEZNQCLSA-N	402.455	-0.423	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)C(=O)N3CCO[C@@]4(CCOC4)C3)C2=O)cc1	580596571	XYBDXSKNZZKYNE-UWJYYQICSA-N	412.446	-0.207	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cc(S(=O)(=O)NC3CC3)ccc2C)CC1	728532835	LLWMHDVBXAWDGI-UHFFFAOYSA-N	418.519	-0.057	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCC[C@H](N3CCCCC3=O)C2)c1=O	732797127	FLMPWLBAAURSLH-INIZCTEOSA-N	403.483	-0.022	30	20	HBED	
CN1CC[C@H](NC(=O)C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)C1=O	739124655	AEZOZLLBKJAZSL-MYVXHDQYSA-N	421.479	-0.215	30	20	HBED	
C[C@H](CC(=O)N1CCO[C@H](c2nn[nH]n2)C1)/N=C1/NS(=O)(=O)c2ccccc21	742649774	HKOPDVKIETUUIJ-PWSUYJOCSA-N	405.440	-0.383	30	20	HBED	
COCCn1cc(C=c2sc(=C(C#N)C#N)n(CCCC(=O)OC)c2=O)cn1	743727185	DCLHNGNLRFXMQX-UHFFFAOYSA-N	401.448	-0.267	30	20	HBED	
Cn1ccnc1C(=O)[C@@H](C#N)C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1	770862306	LUNFIAYRVUPBID-AWEZNQCLSA-N	415.431	-0.254	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)N2C[C@H](O)C[C@H]2CO)cc1	784853609	PSGOILQRHBCYIG-DFNBJUKJSA-N	424.479	-0.608	30	20	HBED	
CC(=O)N1CCN(CCNC(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CC1	917140667	XARMGCSXVCPVJJ-UHFFFAOYSA-N	421.523	-0.214	30	20	HBED	
Cc1cc(CC(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)C#CC(=O)O)C2)nn1C	1782009125	BKOXIDRFQSEMBQ-OXQOHEQNSA-N	402.451	-0.127	30	20	HBED	
CC(C)[C@@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN(CCO)CCO)C[C@@H]21	1784539439	QWDWVIUNMUPNNY-NBOOPKSLSA-N	417.572	-0.793	30	20	HBED	
O=C(NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21)c1c[nH]c(=O)cn1	1789295765	CGPSMUCXJHRRPJ-LJXIZZKZSA-N	416.482	-0.165	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccc(O)n1)C2	1792485849	SRFUUXHDILITCU-LEDMXFKVSA-N	400.435	-0.151	30	20	HBED	
N#CC1(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)Cn2cccc([N+](=O)[O-])c2=O)C3)CC1	1795412471	FNCPSPWTTMXBHQ-YWVIFJGQSA-N	415.406	-0.350	30	20	HBED	
CS(=O)(=O)c1cncc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CCC#N)c1	1795417157	RDBIAVNRZCMXTJ-XOIINTDNSA-N	406.464	-0.008	30	20	HBED	
Nc1n[nH]c(CCC(=O)N2CC[C@H](CNC(=O)C#CC(=O)O)[C@H]2c2cccnc2)n1	1812881096	QQNHCIDOYQWVBH-FZKQIMNGSA-N	411.422	-0.492	30	20	HBED	
N#CC1(C(=O)Nc2nc3c(s2)C[C@@H](NC(=O)C[C@@H]2NC(=O)NC2=O)CC3)CC1	1814464833	PYQSZYRAZKHQIO-WPRPVWTQSA-N	402.436	-0.043	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCSCC3)CCO2)C1	1829717257	SEBAFKBJQBBHSD-YOEHRIQHSA-N	403.570	-0.190	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ncoc3C)C2)C1	1829768720	GEJMIHMWVSRZEF-FBQMEGEOSA-N	418.450	-0.089	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccccc3=O)C2)C1	1831394044	SXSNNMICWPMODG-UWJYYQICSA-N	417.462	-0.657	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(O)ncn3)CCO2)C1	1831726922	DQOYOHXBDWTGTG-IFXJQAMLSA-N	404.423	-0.710	30	20	HBED	
O=C(O)c1cc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC4CC4)C3)C2)ncn1	1833488281	KYNHTCHJPHMDNV-FQEVSTJZSA-N	414.418	-0.342	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)CN3CCNC3=N)CC2)CC1	1834703339	OHICPNYXJDLSQZ-INIZCTEOSA-N	418.542	-0.564	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)CS(=O)(=O)c1ccc(C)cc1)CCO2	1835185623	NKZONTUAHHETCF-FQEVSTJZSA-N	420.487	-0.142	30	20	HBED	
COc1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)ccn1	1837980504	DEKHKVVPYOSHQJ-LJQANCHMSA-N	403.391	-0.752	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@@]2(C1)CN(C(=O)COc1ccc(O)nn1)CCO2	1839668148	BNUJOGZQXYFWLQ-HXUWFJFHSA-N	416.434	-0.569	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)NC(=O)c3ccccn3)C2)C1	1839810302	PPCMALPZRZVTNX-YWZLYKJASA-N	400.435	-0.711	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1840178859	UQVSHCGYZDRDHE-HKUYNNGSSA-N	409.439	-0.638	30	20	HBED	
C=CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cn1cc(C)c(O)nc1=O)CCO2	1840809239	UFSGKZHPPUYVHR-LJQANCHMSA-N	406.439	-0.710	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)CCN4CCOC4=O)C3)C2)CCC1	1840814024	KLDCHKDXMNWZBC-HXUWFJFHSA-N	420.466	-0.021	30	20	HBED	
CNC(=S)NCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840814495	MWSBYXJSQSZDCR-IBGZPJMESA-N	423.539	-0.379	30	20	HBED	
C=C(C)[C@H]1OCC[C@@H]1CNC(=O)C(=O)N1CCN(Cc2nc(COC)no2)CC1	430537551	HFZCUMALNJFSPV-RHSMWYFYSA-N	407.471	-0.042	30	20	HBED	
N#CC1(CS(=O)(=O)N(CCCN2CCOCC2)[C@@H]2CCS(=O)(=O)C2)CC1	463347645	DDCRCPPPNJZHMP-OAHLLOKOSA-N	405.542	-0.169	30	20	HBED	
C[C@H](C(=O)N1CCOCC1)N1CCN(C(=O)CNC(=O)c2ccc(C#N)cc2)CC1	514411542	GMHXDZATQKFBRB-MRXNPFEDSA-N	413.478	-0.320	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCCCN3CCOCC3)CC2)c1C#N	559333258	VPEAYMXFSGZAKA-UHFFFAOYSA-N	403.487	-0.913	30	20	HBED	
N#CCNC(=O)CNC(=O)NCc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1	561498993	KLQDMJLWRKPPQQ-AWEZNQCLSA-N	409.468	-0.417	30	20	HBED	
N#Cc1cc(O)cc(C(=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)c1	589181838	HCWSWUVEORVWSV-HNNXBMFYSA-N	406.464	-0.675	30	20	HBED	
CN(CCCNC(=O)C(=O)Nc1ccccc1-n1cnc(C#N)n1)S(C)(=O)=O	589392090	OGEXTXUVHGEAKZ-UHFFFAOYSA-N	405.440	-0.525	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CCN(C(=O)C3CCCC3)C2)CC1	673357691	IRMPIIMUFOULCY-KRWDZBQOSA-N	419.526	-0.660	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)N2CCN(c3ccc(OC)cc3)CC2)CC1	728570741	MAAHSHNDDJYELU-UHFFFAOYSA-N	413.522	-0.289	30	20	HBED	
CC(C)C[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCCC(=O)NC(N)=O	758584171	JXMNEORGODFHIS-GFCCVEGCSA-N	409.468	-0.159	30	20	HBED	
C=CCN1CC[C@@H](OC(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)C1=O	798591483	QDBKBBVMMFIULG-OAHLLOKOSA-N	407.448	-0.249	30	20	HBED	
C#CCn1ccc(CN(CCOC)C(=O)C(=O)N[C@@H](C)[C@H](C)N2CCOCC2)n1	804772699	OBWCRXWHRRQBJP-IRXDYDNUSA-N	405.499	-0.283	30	20	HBED	
CC(C)NC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@](F)(C#N)C1	1360285898	SDVDQMBXUOBLCA-XHDPSFHLSA-N	401.468	-0.145	30	20	HBED	
N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CCN(CC(N)=O)C(=O)C2)CC1	1654691535	UKZWWFHWLZBTJR-QGZVFWFLSA-N	416.457	-0.836	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CN2CCN(C)CC2)C1	1778846339	MWVQGBRAFIPEAP-WOIUINJBSA-N	420.554	-0.214	30	20	HBED	
Cn1ccc2c(O)ncc(C(=O)N3CC[C@@]4(CN(C(=O)C#CC(=O)O)CCO4)C3)c21	1779979580	JBLYSWUNUFZMBE-HXUWFJFHSA-N	412.402	-0.190	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)[C@@H]2C[C@H](O)CN2)C3)c1	1780181146	VIPRSXZVWSFYIE-UJAMICLKSA-N	401.467	-0.263	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CCC(=O)N3)C[C@@H]21	1783530166	JAWYOOVRLOECSE-VIDVPJGOSA-N	404.467	-0.897	30	20	HBED	
CC(=O)NCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@H]3CCCCO3)C[C@@H]21	1790846494	OHYYGIKUFQWDNR-JGJYPITISA-N	410.471	-0.369	30	20	HBED	
CNC(=O)CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COc1ccccc1C#N)C2	1793288221	IYFGMQARIVZHRV-YVWYUNDQSA-N	400.435	-0.337	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(OC)nn1C	1794344098	BUQSCSHCOHOVNC-KUIZXIRVSA-N	417.466	-0.510	30	20	HBED	
CC(C)(C#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc2n(n1)CCNC2=O	1794970733	QVSREDIIVNGECC-JJLQDPRZSA-N	400.439	-0.621	30	20	HBED	
O=C(C#Cc1ccccc1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNCP(=O)(O)O)C2	1795274945	GXSKEQCWYSVYJB-HGKCTWBKSA-N	421.390	-0.648	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COc1cccnn1)C2	1795602415	MUOSNFNQLHJZLN-JLVBRIDZSA-N	416.482	-0.273	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1797695579	SINSNXOTJSYTER-JONQDZQNSA-N	422.530	-0.435	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)ON=C(C)C	1799394734	RGUZLCDIYNJPBX-RDDKANTKSA-N	412.487	-0.472	30	20	HBED	
COC(=O)NCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COc1ccccc1C#N)C2	1801206341	WMRMFLFOBPIIEM-CCWDJLKJSA-N	416.434	-0.117	30	20	HBED	
N#CC1(C(=O)Nc2nc3c(s2)C[C@H](NC(=O)CN2C(=O)CNC2=O)CC3)CC1	1814464993	TZEDSZSIYMNFLQ-SECBINFHSA-N	402.436	-0.089	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc(N(C)C)o3)C2)C1	1831391368	ODIZBPBMAQSFKN-YWZLYKJASA-N	420.466	-0.151	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnn4c3CCC4)C2)C1	1831398816	LQXYERZRNPWKOW-IERDGZPVSA-N	416.478	-0.062	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CCC(=O)N3)CCO2)C1	1835125097	XYIPFTCHQUPLRU-ZRGWGRIASA-N	410.471	-0.478	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccnn3)CCO2)C1	1836208951	AFRMZDGDXUMABZ-HNAYVOBHSA-N	407.471	-0.692	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)Cn3cncn3)CCO2)C1	1837639543	KRQWZPBBXZTDAG-MBOZVWFJSA-N	419.482	-0.591	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(O)ccc1F)CCO2	1839296650	OZUHNHGYRPCIDL-LJQANCHMSA-N	406.366	-0.311	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cnnn3)C2)C1	1839887627	KTGFAKYBWHAJOI-HNNXBMFYSA-N	400.386	-0.659	30	20	HBED	
C[C@H](Nc1ccccn1)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840042480	XCDIQWRESZGRMO-YWZLYKJASA-N	416.434	-0.574	30	20	HBED	
COc1ccc(F)c(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1	1840686353	HXJHXJFQTNVWBT-FQEVSTJZSA-N	420.393	-0.008	30	20	HBED	
COC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC12CN(C(=O)C#CC(=O)O)C2	1843383317	NTICMMHSGKBTCL-CYBMUJFWSA-N	409.439	-0.183	30	20	HBED	
CNS(=O)(=O)c1cccc(NC(=O)CNS(=O)(=O)N(C)C[C@H](C)C#N)c1	410119050	CJCSANSQBBLBID-LLVKDONJSA-N	403.486	-0.541	30	20	HBED	
CCN(C[C@@H](C)C#N)C(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	437401257	WHOFPLPHOASVSF-ZDUSSCGKSA-N	421.479	-0.246	30	20	HBED	
N#Cc1ccnc(N2CCN(C(=O)C(=O)NCc3cccc(OCC(N)=O)c3)CC2)c1	478722308	ISALSHQZWJBEPU-UHFFFAOYSA-N	422.445	-0.218	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1ccc(C(=O)N2CCN(CC)CC2)cc1	679087574	WEPOCDFJDFJFFX-UHFFFAOYSA-N	401.467	-0.179	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)N[C@H](C)C(=O)N2CCCCC2)C1=O	726043223	RJVJIRLRPJDTKG-GFCCVEGCSA-N	408.411	-0.976	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)NC(=O)N[C@@H]2CCCC[C@H]2C)C1=O	726043371	VQPNJRWJWPZYTJ-VXGBXAGGSA-N	408.411	-0.089	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)CC1	728531798	QFGNOZQNSRYSEL-UHFFFAOYSA-N	402.476	-0.633	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)N(C)OC)cc2)CC1	728534814	RMBVXOSLHYOUFW-UHFFFAOYSA-N	408.480	-0.624	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cnc2c(c1C)c(=O)n(C)c(=O)n2C	748432432	BPBOWWJDDUDRSW-JTQLQIEISA-N	403.395	-0.502	30	20	HBED	
CCN1C(=O)[C@H]2CN(C(=O)C/N=C3/NS(=O)(=O)c4ccccc43)CCN2C1=O	752063214	YOWBQFOMHTWEFA-GFCCVEGCSA-N	405.436	-0.780	30	20	HBED	
C=CC[C@@H](CO)NC(=O)C(=O)Nc1ccc(N2CCN(CC(=O)OC)CC2)cc1	755492036	HAGQCZBLPITAIC-INIZCTEOSA-N	404.467	-0.027	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NCCO[C@@H]2CCCC[C@@H]2C)CC1	761032267	HAKLNFSRNMWNJQ-DLBZAZTESA-N	400.545	-0.217	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)cc1	766337193	VPYRHIWBWLJHDL-SFHVURJKSA-N	418.519	-0.023	30	20	HBED	
CC(C)c1nn(C)c(Cl)c1C=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	771896550	CDINWQUIQQWMFN-UHFFFAOYSA-N	402.864	-0.093	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)nc1)C(C)C	799272909	MUNXLZUHVXQGIR-OAHLLOKOSA-N	407.496	-0.124	30	20	HBED	
N#Cc1ccc(NCCNC(=O)C(=O)N[C@H]2CCN(c3ccccc3C(N)=O)C2)nc1	805185361	FZOHQMVAXPEQCH-HNNXBMFYSA-N	421.461	-0.025	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CC[C@]2(C1)CN(C(=O)CCn1cncn1)CCO2	1779020479	OJJXUSREDCKOFP-CIPMJJFUSA-N	403.487	-0.030	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2CC[C@@]3(CN(C(=O)CC[C@H](N)C(N)=O)CCO3)C2)c1	1782056771	KSWUJHSTWJLGPF-LAUBAEHRSA-N	413.478	-0.097	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCC#N)C[C@@H]21	1791545157	SMQPORDYDNYUED-OWLYRPNTSA-N	416.482	-0.260	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C)nn1C)C2	1792485984	ZXNGVTGJBOXLIR-XOGJXXCJSA-N	401.467	-0.210	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)[C@@H]3C[C@H](O)CN3)c2c1	1799142832	JBOJIDDORSSARU-UKCJKJFHSA-N	424.461	-0.639	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc(O)[nH]3)C2)C1	1829770437	PKDHUVFUVMBJJL-ZRHASKPBSA-N	419.438	-0.956	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)CN1CCCC1)CCO2	1829864296	DFBXBFOUWVRLOS-RMUOZIPVSA-N	420.510	-0.603	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C3CCN(C)CC3)CCO2)C1	1829885952	VRCZHVSLDAXUMP-LAUBAEHRSA-N	407.511	-0.177	30	20	HBED	
N[C@@H](Cc1cscn1)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831215776	UJGOVBMJYDCRLE-FXAWDEMLSA-N	418.519	-0.117	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)COc3cccnc3)C2)C1	1831386929	KWBIJLKGKBJRIK-UWJYYQICSA-N	417.462	-0.045	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(=O)c3cccn3C)C2)C1	1831401771	FLQLXZWUAJSDCN-HRAATJIYSA-N	417.462	-0.298	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCc1cc(F)ccn1)CCO2	1832854304	KTSYVTJULKILGO-HXUWFJFHSA-N	419.409	-0.302	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC1CCN(C2CCN(C(=O)CN(C)C)CC2)CC1	1833076026	LYMKNLRXFRVLEX-WAYWQWQTSA-N	405.543	-0.022	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CS(=O)(=O)c1ccc(C)cc1)CCO2	1835185625	NKZONTUAHHETCF-HXUWFJFHSA-N	420.487	-0.142	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CS(C)(=O)=O)CCO2)C1	1835250586	VUHLYRDLUOZSGI-RHSMWYFYSA-N	404.485	-0.922	30	20	HBED	
C[C@@H](Cn1cncn1)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1837640907	BSQSUEWQBVSEEG-KXBFYZLASA-N	402.455	-0.326	30	20	HBED	
COc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC4CC4)C3)C2)nn1	1838346759	YKGFJRBSZQDBPQ-HXUWFJFHSA-N	400.435	-0.031	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)/C=C/c3ccc(O)c(O)c3O)C2)C1	1839811900	VVGVFUZSUHMVJS-PEAOBZDDSA-N	402.403	-0.094	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3n[nH]c(C4CC4)c3F)C2)C1	1840041201	YBLDPSUSGCLBML-IBGZPJMESA-N	420.397	-0.416	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCn3cncn3)CCO2)C1	1840357095	NHEWEGPMISSFTJ-QFBILLFUSA-N	405.455	-0.837	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCn3cncn3)CCO2)C1	1840358815	ZXCVRBNUSHKLSO-QFBILLFUSA-N	422.486	-0.075	30	20	HBED	
Cc1nc(S(=O)(=O)N2CCN(S(=O)(=O)N(C)C[C@@H](C)C#N)CC2)cn1C	409511448	FMOIDBOEYGKTCE-LBPRGKRZSA-N	404.518	-0.629	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccccc3)CC2)CCO1	409548436	RDZQIJSZRCGCBQ-HNNXBMFYSA-N	414.509	-0.102	30	20	HBED	
CNS(=O)(=O)c1cccc(NC(=O)[C@H](C)NC(=O)[C@H](C)n2cnc(C#N)n2)c1	409655127	FPXSISRQEAJKMV-QWRGUYRKSA-N	405.440	-0.238	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)C(=O)N1CCN([C@@H](C)C(=O)NCCCOC)CC1	430411157	YJLRWAFFMDXKKA-KSZLIROESA-N	424.542	-0.231	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)N2CCc3ccc(S(=O)(=O)NC)cc32)C1=O	440284840	SUPFXPWDZMMYOK-HNNXBMFYSA-N	420.491	-0.271	30	20	HBED	
C[C@H]1CS(=O)(=O)CCN1C(=O)C(=O)Nc1ccn(-c2cccc(F)c2C#N)n1	467308956	OBYDIQIWFKAJJL-NSHDSACASA-N	405.411	0.467	30	20	HBED	
C[C@H](O)[C@H](NC(=O)C1CC1)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	499596811	LCTFEPRATVQUNW-GUYCJALGSA-N	420.491	-0.333	30	20	HBED	
COC(=O)CCN1CC[C@H](NC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1=O	500491041	XSRJEYLNYKZJJM-HNNXBMFYSA-N	422.463	-0.228	30	20	HBED	
CCN(CCNS(=O)(=O)N(C)[C@H](C)CC#N)S(=O)(=O)N(C)[C@@H](C)CC#N	509241210	SZXWIKIFGHVHKF-KGLIPLIRSA-N	408.550	-0.145	30	20	HBED	
Cc1nc(C#N)c(N2CCC(C(=O)N3CCN(C(=O)Cn4cnnn4)CC3)CC2)o1	514407766	XVKSCSFVPCZZKB-UHFFFAOYSA-N	413.442	-0.571	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)N=c1ncn(Cc2ccccc2)[nH]1	527338857	JWESHBZXFLAPGN-UHFFFAOYSA-N	407.438	-0.045	30	20	HBED	
N=c1nc(N2CCN(CC#CCN3CCN(c4nc(=N)[nH]s4)CC3)CC2)s[nH]1	560161582	AKOLKAUXJSZBSG-UHFFFAOYSA-N	420.572	-0.838	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCCCO[C@@H]3CCOC3)CC2)c1C#N	573039487	SBEHAWWDDVQTMK-OAHLLOKOSA-N	404.471	-0.439	30	20	HBED	
C[C@H](CC(=O)N1CCN2C(=O)NC(=O)[C@H]2C1)/N=C1/NS(=O)(=O)c2ccccc21	764511957	FJEWVZYHACZCMF-ZYHUDNBSSA-N	405.436	-0.734	30	20	HBED	
COc1cc(C#N)ccc1S(=O)(=O)NC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1	766980214	PHCVPQOCTRMLBA-UHFFFAOYSA-N	422.444	-0.131	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCC(=O)N[C@H](C)C(=O)N(C)C	767638918	YGYDDZZCNFQJOS-NEPJUHHUSA-N	410.452	-0.639	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCOC[C@H]1c1noc(COC)n1)c1cc[nH]n1	772536920	IXHCDBKVEMBOQW-LBPRGKRZSA-N	422.398	-0.177	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)[C@H]2CCCN2C(=O)C(F)(F)F)C1=O	774972368	JYWDUXKQGBVOPR-SECBINFHSA-N	419.312	-0.371	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)NCc1ccccc1S(=O)(=O)N(C)CCO	783218324	ADPUNQGOGPFRHD-UHFFFAOYSA-N	419.525	-0.301	30	20	HBED	
Cc1ccccc1-n1nccc1C=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	794522751	BWEMSMMZSDFGEM-UHFFFAOYSA-N	402.436	-0.109	30	20	HBED	
C#Cc1ccccc1CC(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	810163988	PVCWHIGRXJGIHJ-QGZVFWFLSA-N	410.517	-0.129	30	20	HBED	
Cc1nn(C)c(C)c1C=c1sc(=C(C#N)C(=O)N2CCOCC2)n(C2CC2)c1=O	839377155	QLFYECQFKOWTJI-UHFFFAOYSA-N	413.503	-0.043	30	20	HBED	
C=C(Cl)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C(=O)NC)C1	1301045732	WDACCXJRSKLKCC-NWDGAFQWSA-N	403.892	-0.116	30	20	HBED	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Cn1c(=O)c(C#N)cn(C)c1=O	1652574834	VUCUTZZRROOQBO-MRXNPFEDSA-N	409.402	-0.200	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2cnc3ncccn23)C1	1778654173	GQCGIPZHWYGRTF-FOIQADDNSA-N	411.418	-0.055	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)c3cc[n+]([O-])cc3)C2)C1	1779881069	BHTRNINOMIEIIO-XQQSMPNESA-N	400.435	-0.378	30	20	HBED	
CC(C)(C#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1n[nH]c3c1CS(=O)(=O)C3)C2	1792631582	OWPXLLWSRYICDW-GNXNZQSNSA-N	421.479	-0.409	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CC[C@@H](N)C(N)=O)C3)c1	1799799111	HFYZXKDIQXTXAC-SFNKJDCFSA-N	413.478	-0.337	30	20	HBED	
Cn1c(=O)c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)nc2ccccc21	1800778447	XZPSKTIEEYCVSV-IVWMJMPLSA-N	424.413	-0.775	30	20	HBED	
C#CCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1cc(C)c(O)nc1=O	1801972228	OONBNDVYNRSNAC-JLVBRIDZSA-N	402.451	-0.350	30	20	HBED	
CN1CCN(CC(=O)NC[C@@H]2CCN(C(=O)C#CC(=O)O)[C@@H]2c2cccnc2)CC1	1809603409	BOHMVWYQIBOMFT-LAUBAEHRSA-N	413.478	-0.577	30	20	HBED	
O=C(O)C#CC(=O)N[C@H]1CCc2nc(NC(=O)CN3C(=O)C=CC3=O)sc2C1	1826322129	KOJCZJUXBYQTGC-VIFPVBQESA-N	402.388	-0.932	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3[nH]nnc3C)C2)C1	1829765512	YVHYRKJCPVBRRF-HMECNJMJSA-N	418.454	-0.958	30	20	HBED	
CC(=O)NCC(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)S)C2)C1	1831697530	ZVQBTBYYNUNIGA-FZKQIMNGSA-N	401.529	-0.077	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1nccn1C)CCO2	1834398856	CEUCESATHKKWRK-FQEVSTJZSA-N	420.466	-0.001	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)/C=C\C(=O)NC3CC3)CCO2)C1	1837247923	IDSQHIQDWXSSTE-KTORJYKWSA-N	419.478	-0.684	30	20	HBED	
CC(=O)NC(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838733306	YFPGNZLXSQEFOB-FQEVSTJZSA-N	417.466	-0.129	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3CC3)C2)C1)N1CCN(C)CC1	1839101781	SUHRDLYBIBSQOG-PGRDOPGGSA-N	418.538	-0.508	30	20	HBED	
C[C@H](Nc1cccnc1)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041274	BIQKVEGRNRFMBD-MGPUTAFESA-N	416.434	-0.574	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)C[C@@](C)(O)CC(=O)O)C2)C1	1840170362	BBTSZLKZDNHTBX-WOJBJXKFSA-N	410.467	-0.138	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnncc3C(=O)O)C2)C1	1840842935	KLJZNVMDXFTOPZ-IBGZPJMESA-N	402.407	-0.342	30	20	HBED	
O=C(CN1C(=O)C=CC1=O)N1CC2(CCCN2C(=O)/C=N/O[C@H]2CCCCO2)C1	1844303027	CBBFSZFPOSEQCK-HGMDMCOWSA-N	404.423	-0.356	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CCCC34CN(C(=O)CC[C@H](N)C(N)=O)C4)c2c1	1845581504	XLAJABJTYORCOK-AWEZNQCLSA-N	409.450	-0.156	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC[C@@H](NS(C)(=O)=O)C3)CC2)o1	52671685	JZOSNZRUPLJMRP-CQSZACIVSA-N	410.500	-0.483	30	20	HBED	
CN(C)C(=O)CN1CCN(C(=O)CN2CC[C@@H](Oc3ccc(C#N)cn3)C2)CC1	428782977	HKGUPKWBSZDVQB-QGZVFWFLSA-N	400.483	-0.361	30	20	HBED	
COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2CC[C@H]1N2C(=O)C(=O)Nc1ccn(CCC#N)n1	442317844	RPDRUXPCOCKWAA-RFHZTLPTSA-N	403.395	-0.313	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc3c(c2)OCC(=O)N3)CC1	491224213	QJLNFRHKIOQDPM-UHFFFAOYSA-N	401.423	-0.598	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)N2CCN(Cc3ccccc3)[C@H](C#N)C2)n(C)c1=O	510164136	DNKGIEWBOARBRB-MRXNPFEDSA-N	421.461	-0.330	30	20	HBED	
COc1ccc(Cn2nccc2NC(=O)C(=O)NCC(=O)NCC#N)c(OC)c1	557821953	JPBXNXGTRSXQNN-UHFFFAOYSA-N	400.395	-0.357	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)N2CCC(O)(CN3CCOCC3)CC2)c1	562182985	ZMVGNDAOKAPIFU-UHFFFAOYSA-N	422.507	-0.478	30	20	HBED	
CN(C)S(=O)(=O)N(CC#N)CC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1	564688432	HLIQDEFXCAMRGH-AWEZNQCLSA-N	406.530	-0.423	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cccc(OCC)n2)c1=O	758079476	KSZSEFGUPXQIGZ-UHFFFAOYSA-N	424.482	-0.301	30	20	HBED	
CC(C)(C)OC(=O)CNC(=O)COC(=O)CNS(=O)(=O)c1ccccc1C#N	785139215	OLMPRNCNEAJGAA-UHFFFAOYSA-N	411.436	-0.162	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC2CCN(C[C@H]3CCCO3)CC2)CC1	787100671	CPEVVGBFWBNFRE-GOSISDBHSA-N	421.542	-0.808	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)C(=O)Nc2cccc(C(=O)NCCOC)c2)CC1	806877729	FCZJKXSKYWIVJF-UHFFFAOYSA-N	414.462	-0.011	30	20	HBED	
NS(=O)(=O)C[C@@H]1CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1	1653070209	VRGMQMLNZAFXHU-LLVKDONJSA-N	400.482	-0.748	30	20	HBED	
Cn1cc(C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)c(C(F)(F)F)n1	1783566892	MQSKVYWMOZJTRX-MRXNPFEDSA-N	414.340	-0.030	30	20	HBED	
N#Cc1ccc(F)c(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CNC(=N)N)C[C@@H]32)c1	1790224528	LRLIMRDATJBKHF-NOLJZWGESA-N	402.430	-0.226	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@@H](N)CCC(N)=O)c1	1795532802	COMPNDPYRMGVOZ-VLWCASSMSA-N	417.441	-0.507	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nc2ncccn2n1	1796955127	OOOHXFLCIXWIED-APIJFGDWSA-N	400.439	-0.081	30	20	HBED	
O=C1CN(CC(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)/C=N/O[C@H]2CCCCO2)C(=O)N1	1798492405	FDLBILVMDPUFRW-ZXICMBAHSA-N	421.454	-0.295	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(C#N)CCC1	1801984044	CXQSQPMHFWKDDL-YYIAUSFCSA-N	421.450	-0.235	30	20	HBED	
NC[C@H](N)C(=O)N1CC[C@H](CNC(=O)/C=N/O[C@H]2CCCCO2)[C@H]1c1cccnc1	1810359412	YEZFRSAOBMYSKG-SCKPTMRMSA-N	418.498	-0.098	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)n3cnnn3)C2)C1	1832462602	PPIRSBSDXWFFLS-RHSMWYFYSA-N	410.500	-0.390	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cn(C)nc3OC)CCO2)C1	1833860351	HRHHKKUYQACKHO-FOIQADDNSA-N	420.466	-0.463	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccnnc1)CCO2	1834022514	ZBSXVPGWLNKZNV-XQQSMPNESA-N	415.450	-0.595	30	20	HBED	
COCCOCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)ON=C(C)C)C2)C1	1835245314	NGKBYEPLJMKDNW-APWZRJJASA-N	415.487	-0.093	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CNC(=O)C3)C2)C1	1839176183	ALLBQOLSJAQLOV-YWZLYKJASA-N	423.466	-0.912	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@@]2(C1)CN(C(=O)Cn1ccncc1=O)CCO2	1839662538	SDOYJQGKPKEBQJ-HXUWFJFHSA-N	400.435	-0.887	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)C3(Br)CC3)C2)C1	1840043869	YWHAOOAXVVZYHA-OAHLLOKOSA-N	415.240	-0.542	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@]2(CN(C(=O)CSc3nc[nH]n3)CCO2)C1	1840378655	FLYTXQMGDAKHHR-KRWDZBQOSA-N	408.484	-0.097	30	20	HBED	
N#Cc1ccc(CC(=O)N2CC3(CCCN3C(=O)c3cc(=O)n4[nH]nnc4n3)C2)cc1	1843233952	UJCVPEPMLIUHSH-UHFFFAOYSA-N	418.417	-0.256	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)c1ccn(-c3cccc(C#N)c3)n1)C2	409971764	RAIXEPNKWTXYMV-UHFFFAOYSA-N	420.433	-0.154	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NCCN2CCN(C(=O)C3CCCCC3)CC2)CCO1	410121372	JNKPYBHMLOXJLT-QGZVFWFLSA-N	413.544	-0.230	30	20	HBED	
COCCO[C@H]1C[C@H](CO)CN(CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)C1	447400800	RWIDBDWFVSXGHJ-IRXDYDNUSA-N	421.498	-0.151	30	20	HBED	
N#Cc1ncn(CCNC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cn2)n1	481741987	NJZHEZOVMRFGRR-UHFFFAOYSA-N	406.428	-0.613	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2cccc(C(=O)NCC(=O)NC)c2)C1=O	501738407	XDKVYCWRQSJYNC-UHFFFAOYSA-N	401.379	-0.922	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2cc(F)c(F)cc2F)c(=O)n1CC(N)=O	532011883	TXPDOLVWVOGYFL-UHFFFAOYSA-N	424.404	-0.160	30	20	HBED	
CCOC(=O)c1cn(C)nc1NC(=O)C(=O)N1CC[C@H](Oc2ccc(C#N)cn2)C1	551428251	OOFFGBKLEPTJCK-ZDUSSCGKSA-N	412.406	0.482	30	20	HBED	
CS(=O)(=O)N1CCCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	589272355	ODQXSZIMBBLKJE-UHFFFAOYSA-N	400.482	-0.670	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)c(C)c2)c(=O)n1CC(N)=O	608911214	SGBSOCUPTIECQI-UHFFFAOYSA-N	412.471	-0.483	30	20	HBED	
C[C@H]1CN(C(=O)Cn2cc(NC(=O)C(=O)N3CC[C@@](F)(C#N)C3)cn2)C[C@@H](C)O1	615633872	ZRNLZAMHHDUBHE-FHSNZYRGSA-N	406.418	-0.078	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1C[C@H]1CCOC1	749869230	LANVBLCUNLHITG-CYBMUJFWSA-N	401.492	-0.291	30	20	HBED	
C#CCN1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccc(-n4cnnn4)cc3)C2=O)CC1	749873191	CEJGCWXEGBLPIA-HXUWFJFHSA-N	422.449	-0.793	30	20	HBED	
Cc1ccc(C(=O)N2CCN(CC[S@](C)=O)CC2)cc1S(=O)(=O)NCC#N	754298755	NBXNCXLTRLNINT-SANMLTNESA-N	412.537	-0.067	30	20	HBED	
C#CCN1CCN(C(=O)[C@H](CCC(N)=O)NS(=O)(=O)c2ccc(C)c(C)c2)CC1	760332378	MPXVFVDDLPVITA-SFHVURJKSA-N	420.535	-0.007	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N(C)CC(=O)N2CCC[C@@H](C(=O)O)C2)c1	777368760	RREQCHQCRKNQEW-OAHLLOKOSA-N	421.475	-0.007	30	20	HBED	
CN1CCC[C@@H]1C(=O)N1CCN(C(=O)C(=O)NCCNc2ncccc2C#N)CC1	787791500	SSNPNYXQTICMQI-MRXNPFEDSA-N	413.482	-0.754	30	20	HBED	
C#CCCCNC(=O)C(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1	806911836	HCUTXJLDJYHYNR-UHFFFAOYSA-N	403.464	-0.075	30	20	HBED	
C[C@@H](OC(=O)CNS(=O)(=O)c1ccccc1C#N)C(=O)N1CCC[C@@H](C(N)=O)C1	913173752	OARHUCSPWVXZNZ-TZMCWYRMSA-N	422.463	-0.508	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@@]2(CCN(C(=O)c3nccnc3C(N)=O)C2)C1	1779873550	RECQVFQQJVPXRC-KBXCAEBGSA-N	407.496	-0.027	30	20	HBED	
C[C@H](C(=O)N1CC[C@@]2(CN(C(=O)/C=N/O[C@@H]3CCCCO3)CCO2)C1)n1cnnn1	1784597921	GQWIMGVSPZYXDJ-RVEATIDJSA-N	421.458	-0.407	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(C)(C)NCCC#N)[C@H]2C1	1786859792	HKMRLSGHNBKZFO-IWCQGFGOSA-N	407.515	-0.227	30	20	HBED	
C=C(C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CC[C@@H](N)C(N)=O)C[C@@H]21)C(F)(F)F	1790881694	JRJOZMFBIRPEGA-RVMXOQNASA-N	406.405	-0.323	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CNC(=O)c3ccco3)C[C@@H]21	1791076056	KSOMMPJCNKLCPL-YDHLFZDLSA-N	403.391	-0.923	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CNC(N)=O)[C@H]3C2)c1	1792284946	IPWACOGBHPEBBN-NOLJZWGESA-N	403.414	-0.041	30	20	HBED	
C=C1CC(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CN2CCS(=O)(=O)CC2)C3)C1	1792437505	YBAIOOHURUOYFH-ALXJQNPVSA-N	411.524	-0.727	30	20	HBED	
CC(C)[C@@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](O)N1CCOCC1)C2	1793383735	BPHRIPNWLQCEJZ-JRBZFYFNSA-N	401.529	-0.819	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](O)N1CCOCC1	1797801650	FSWMTCWJRPYWKT-VTWRMFPLSA-N	401.529	-0.819	30	20	HBED	
C[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1cccc([N+](=O)[O-])c1=O	1800285007	OWQCAFVPGYQAMJ-OHTBPHCPSA-N	410.452	-0.336	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)[C@H]2c2cccnc2)CC1	1806843374	VHJXTYGJYWPSSN-DZKIICNBSA-N	410.434	-0.011	30	20	HBED	
C#CCCC(=O)NC[C@H]1CCN(C(=O)CN(CCO)CCO)[C@H]1c1cccnc1	1814110124	ODSHNYLVHPLQEU-NQIIRXRSSA-N	402.495	-0.213	30	20	HBED	
C[C@@H](CS(C)(=O)=O)C(=O)N[C@@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825660980	BMMNTTWRGKXKAB-VHSXEESVSA-N	413.477	-0.176	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnc(C)cn3)CCO2)C1	1834078433	NLMRUSWHQYMVRT-JXFKEZNVSA-N	402.451	-0.107	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCC(=O)N1)CCO2	1835114442	HDPAWYIKOADSID-OXJNMPFZSA-N	409.483	-0.296	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(=O)N(C)C)C2)C1	1839174426	BKOXBBRDHSNXAP-IBGZPJMESA-N	411.455	-0.960	30	20	HBED	
C=C(C)CN(CC)C(=O)[C@H](C)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	51768577	YOISGNFFTSDROZ-KRWDZBQOSA-N	401.577	-0.091	30	20	HBED	
C[C@@H](CO)N(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C[C@@H](C)O	443345555	SEWZHVHKFXJDEL-JKSUJKDBSA-N	424.523	-0.545	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCCCn2nc3n(c2=O)CCCC3)cc1	576987585	JDEXKNXGAFXFBF-UHFFFAOYSA-N	418.479	-0.262	30	20	HBED	
COc1ccc(-n2c(=C(C#N)C(=O)NC3CC3)sc(=Cc3cnn(C)c3)c2=O)cn1	726961751	KNSYSIKEUGAXJQ-UHFFFAOYSA-N	422.470	-0.182	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2cnn(C(C)(C)C)c2)c(=O)n1CC(N)=O	727160437	FJWHAXCBECCLJL-UHFFFAOYSA-N	416.507	-0.626	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CNC(=O)c2cc(OC)cc(OC)c2)CC1	733364219	APTMURFXVXMAMW-UHFFFAOYSA-N	416.478	-0.283	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)Nc1cc(F)cc(S(N)(=O)=O)c1	737148778	FUFVDTCVYFZBMV-UHFFFAOYSA-N	406.399	-0.093	30	20	HBED	
COc1cc(C#N)ccc1S(=O)(=O)NC(=O)Cn1cnc2c(cnn2C)c1=O	766985812	IAJJRJNYWAQDOQ-UHFFFAOYSA-N	402.392	-0.485	30	20	HBED	
C#CCN(CC#CC)C(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	784925811	ILEUMIPKVYPERS-UHFFFAOYSA-N	416.459	-0.769	30	20	HBED	
C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COC(=O)[C@@H](C)n1cnc(C#N)n1	798746186	PUQJJWXTAJGFST-GHMZBOCLSA-N	418.435	-0.121	30	20	HBED	
COc1ccc(N2CCN(CCNS(=O)(=O)N3CCO[C@@H](C#N)C3)CC2)cc1	800051661	PUEBDTYVSAVERN-SFHVURJKSA-N	409.512	-0.124	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN(CC(=O)NCc2ccccc2)CC1)[C@H]1CCCO1	809311254	GUGROFOLZWDCHV-RBUKOAKNSA-N	412.490	-0.256	30	20	HBED	
C=C[C@H](O)C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	814546912	NRWSPJWGLDLRPM-AWEZNQCLSA-N	413.408	-0.482	30	20	HBED	
N#Cc1cn(CCC(=O)N(CCN2CCOCC2)[C@@H]2CCSC2)c(=O)nc1O	1141598487	ZUVGDBREEKPMDS-OAHLLOKOSA-N	407.496	-0.123	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)c2ccc(S(=O)(=O)N(C)CCO)cc2)CC1	1327916610	LZUBUXMKMXCFJO-UHFFFAOYSA-N	407.492	-0.099	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCN1CCC2(C1)OCCO2	1646071869	XKILZAMGNYDZQK-CQSZACIVSA-N	408.480	-0.210	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@@]2(CCN(C(=O)CN(C)C(=O)C(=O)O)C2)C1	1782744441	BPILWDIHMXLSMD-SUMWQHHRSA-N	401.485	-0.686	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(CCN(C(=O)C[C@](C)(O)CC(=O)O)C2)C1	1783925420	WQWULNCXTPBZIC-PMACEKPBSA-N	424.498	-0.286	30	20	HBED	
O=C(NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@H]3CCCCO3)C[C@@H]21)c1nc[nH]n1	1787220580	CGIFFAOBHCCALK-HRYGYVAOSA-N	406.443	-0.073	30	20	HBED	
C=C(C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCNC3=N)C[C@@H]21)C(F)(F)F	1790881646	DZIPLWRQPOELOV-AVGNSLFASA-N	403.405	-0.075	30	20	HBED	
C=CCOCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CS(=O)(=O)CC	1793314307	QSDBHASKFVVMEZ-JLVBRIDZSA-N	402.513	-0.007	30	20	HBED	
CC(C)(C)OC(=O)NCC[C@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CC#N	1795085567	JVBPOUFEDWBBHE-FQLMCAECSA-N	410.471	-0.235	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1csc(N)n1	1795658736	KVURMGUCRMSBTP-OAILTHCBSA-N	405.480	-0.213	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CC[C@@H]3CCC(=O)N3C1)C2	1800778545	GYHBFPQOHBJDQZ-ULPMNANESA-N	403.435	-0.935	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@H]1CCN(C(=O)CNC(N)=O)[C@@H]1c1cccnc1	1802497830	KSEWNVDABWJVJR-VKRNSVOSSA-N	414.466	-0.386	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@H]1CCN(C(=O)[C@@H](N)CN)[C@H]1c1cccnc1	1808439421	PCLIAFVLUAMXLL-RYRKJORJSA-N	403.483	-0.117	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N[C@@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825667265	PWJVNYYKVZCJDG-NXEZZACHSA-N	407.452	-0.149	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)C[C@](C)(O)CC(=O)O)C2)C1	1830064472	LUWQGTRHCWRVIB-OALUTQOASA-N	411.455	-0.392	30	20	HBED	
N#Cc1cccc(CCC(=O)N2CCOC[C@@]3(C2)CN(C(=O)C(O)O)CCO3)c1	1830385219	HQXHSUNBZKSRJG-HXUWFJFHSA-N	403.435	-0.742	30	20	HBED	
O=C1CN(CC(=O)NC2CCN(C3CCN(C(=O)C#CC4CC4)CC3)CC2)C(=O)N1	1833710349	CDINKCZPKKHNLC-UHFFFAOYSA-N	415.494	-0.477	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ncccn3)CCO2)C1	1834292443	YSXJBFSGKROIIX-HXUWFJFHSA-N	416.482	-0.172	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)Cn3cncn3)CC2)CC1	1834870356	HCPARSRUDDVUIU-MRXNPFEDSA-N	402.499	-0.112	30	20	HBED	
C[C@H](CN)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1835527566	JPMLIYRUEQEWPD-WGWLZGOESA-N	412.487	-0.433	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)Cn4cncn4)CCO3)C2)cc1	1836136649	AFGMSOTVAXVYFJ-FQEVSTJZSA-N	410.434	-0.080	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(=O)ccn3C)CCO2)C1	1838529051	IWLIKYBFWPCMLI-IIBYNOLFSA-N	417.462	-0.506	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc[nH]n3)C2)C1	1839173121	AUNUSLAZWQFJFK-LJQANCHMSA-N	406.439	-0.011	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCNC(=O)C3)C2)C1	1839228820	PYZYQOVIJIDYEM-JXXFODFXSA-N	424.498	-0.230	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCN(C)CC3)C2)C1	1840168341	NNVHTOGABFJWPY-OAQYLSRUSA-N	406.527	-0.506	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](O)CCSC)CCO2)C1	1840194991	LLAPFBHNIXHXQY-JTDSTZFVSA-N	414.524	-0.405	30	20	HBED	
C[C@@H](O)C(=O)N1CCOC[C@@]2(CN(C(=O)COc3ccccc3C#N)CCO2)C1	1840820559	WSIGEIUCEGGOSU-FOIQADDNSA-N	403.435	-0.226	30	20	HBED	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	25022862	RWMIOXPZBQKFCD-AWEZNQCLSA-N	408.436	-0.618	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)C1=O	410122099	VHNOHHBNNJNZFI-MRXNPFEDSA-N	420.491	-0.334	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCNC(=O)c1cnccn1	481514849	BMUMCZYKXPBUHI-GFCCVEGCSA-N	402.436	-0.439	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(F)c(C)c2)c(=O)n1CC(N)=O	520626344	IMIZMIOGNGAVLH-UHFFFAOYSA-N	400.435	-0.352	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)CNS(=O)(=O)c1cn(C)cn1	532056919	BNEYUAWBRAHYIE-GFCCVEGCSA-N	404.456	-0.903	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCN(C(=O)CN3CCCC3)CC2)CC1	539240424	UUKCQKLQCSHAOX-LJQANCHMSA-N	404.559	-0.081	30	20	HBED	
COCCNC(=O)[C@H](C#N)C(=O)Cn1cnc2c(c(Br)nn2C)c1=O	727232865	ACWNXTFHELLDIR-MRVPVSSYSA-N	411.216	-0.636	30	20	HBED	
C#CCNC(=O)CN1CCN([C@H](C)C(=O)N2CCN(c3ccccc3O)CC2)CC1	728570692	KSIZCQHKBTVBTP-GOSISDBHSA-N	413.522	-0.204	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NCCO[C@H]2CCCC[C@@H]2C)CC1	761032289	HAKLNFSRNMWNJQ-IRXDYDNUSA-N	400.545	-0.217	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)N1CCN(c2nc(N)ns2)CC1	787787872	PXQHYILOQKHGPS-UHFFFAOYSA-N	401.456	-0.736	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)NCc2cnn(C)n2)cc1	807440884	ZKKOUKNJBXKRAT-PXLXIMEGSA-N	419.467	-0.117	30	20	HBED	
N#C[C@H](C(=O)CCn1cnc2ccccc2c1=O)C(=O)N1CCS(=O)(=O)CC1	1343337607	ZMJBCCUUDDEQMR-CQSZACIVSA-N	402.432	-0.248	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)N1CC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1779069211	OSJKFGWSKBGMOQ-XLIONFOSSA-N	406.435	-0.276	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3CC[C@H]4CCC(=O)N4C3)[C@H]2C1	1789772415	RKGSMINMWUCGQZ-XAJHFOFHSA-N	417.462	-0.545	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](N)c1ccccn1)C2	1792485261	GVUFZJVWUNBWPG-FHCLYJNESA-N	413.478	-0.471	30	20	HBED	
CC(C)(C#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc3n(n1)CCNC3=O)C2	1792630133	TWFRVPPBRJJPEL-JJLQDPRZSA-N	400.439	-0.621	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1c(F)c(C)nn1C	1794493171	FPZIEEGADRHFTN-IDZYNVOGSA-N	419.457	-0.071	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=C\C(=O)NC1CC1	1797612521	OCPZUCQWWFLZAB-GZHYHUHOSA-N	417.510	-0.307	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CCCS1(=O)=O	1800390038	SVKOPLGVBSVNPN-QMHWVQJVSA-N	400.497	-0.256	30	20	HBED	
COCCOCCOCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(C#N)CC1)C2	1800836249	COYBCQLUWOYRNV-ALXJQNPVSA-N	409.483	-0.051	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC2(CCCN(C(=O)C[C@@H]3NC(=O)NC3=O)C2)CC1	1806840675	GACDMVAOZSRRCP-GJZGRUSLSA-N	404.467	-0.146	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1CCc2nc(NC(=O)CNC(N)=O)sc2C1	1828315868	SVVLWGLCMYXZDX-WWQCOOJYSA-N	406.468	-0.418	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)CN(C)C(C)C)C2)C1	1829773754	SYAWBIGAGSXRKH-NGXITPROSA-N	422.526	-0.359	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2)N1CCN(C)CC1	1830059875	HFTWMYKGOKSFHN-LAUBAEHRSA-N	421.542	-0.372	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)NC1CCN(C2CCN(C(=O)[C@H](C)S)CC2)CC1	1835645329	FEPGWSMYWGNPIU-BLLLJJGKSA-N	416.544	-0.059	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)C2(N3CCN(C)CC3)CC2)C1	1845101521	TZQPOZMGGLJCCS-WAYWQWQTSA-N	415.538	-0.172	30	20	HBED	
Cn1c(=O)ccn(CC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)c1=O	30839646	VBHDZIQSRWMNOY-UHFFFAOYSA-N	407.434	-0.064	30	20	HBED	
C[C@@H](C#N)CN(C)S(=O)(=O)N(C)CCCN(C)S(=O)(=O)N(C)C[C@@H](C)C#N	409512681	KCTABWVUTCCTIG-GJZGRUSLSA-N	422.577	-0.087	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c(Cl)c1	444036632	LTOMKOFOINQUNV-UONOGXRCSA-N	419.912	-0.012	30	20	HBED	
COC(=O)[C@@H]1CNC(=O)CN1S(=O)(=O)c1ccc(C#N)c(Br)c1	447941441	FDUVCPSZXBOEGG-NSHDSACASA-N	402.226	-0.017	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2cccc(C(=O)NCCC(N)=O)c2)C1=O	483953452	IRBRJBUERKSINQ-UHFFFAOYSA-N	401.379	-0.793	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)N2CCS(=O)(=O)C[C@@H]2c2cnn(CC)c2)CC1	553329320	DSLLYAIQFPYRAL-QGZVFWFLSA-N	423.539	-0.032	30	20	HBED	
Cc1noc(C)c1S(=O)(=O)N1CCC[C@H](C(=O)NCCn2cnc(C#N)n2)C1	583042380	MSTBRTDQJXLIFI-ZDUSSCGKSA-N	407.456	-0.028	30	20	HBED	
CCn1cc(C=c2sc(=C(C#N)C(=O)NC)n(C3CCN(C)CC3)c2=O)cn1	732563437	ZGJZKQYQSVJQPB-UHFFFAOYSA-N	400.508	-0.358	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1	747993311	FMBSMCJAQSIFHB-UHFFFAOYSA-N	420.491	-0.137	30	20	HBED	
Cn1cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C#N)c(=O)n(C)c1=O	749313293	NIMJYEGHLGMXHJ-NSHDSACASA-N	413.456	-0.782	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)c3ccoc3CC(N)=O)CC2)o1	803944807	YMXRWXSIUAPPHZ-UHFFFAOYSA-N	401.379	-0.019	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)NC1CCN([C@H]2CCC[C@H]2O)CC1	808337594	UYFSFAFQFDPHEO-DLBZAZTESA-N	400.483	-0.025	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN(CC(=O)N2CCCCCC2)CC1)[C@H]1CCCO1	809310877	SIVBDQXRGOOHBE-ZWKOTPCHSA-N	404.511	-0.170	30	20	HBED	
C#CCONC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1	812784626	ZDUXOZGEQQCXAP-UHFFFAOYSA-N	409.464	-0.011	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2ccc(F)c(OC)c2)c1=O	1319517526	LNHPPQQTHWXVSH-UHFFFAOYSA-N	415.446	-0.044	30	20	HBED	
CNS(=O)(=O)c1ccc(N2CCN(C(=O)NCCn3cnc(C#N)n3)CC2)cc1	1682389578	NDJKEIAZFRGQAU-UHFFFAOYSA-N	418.483	-0.410	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](O)NC(=O)OCC)C2)C1	1778781770	QYOFJOSYOBZTHV-LPHOPBHVSA-N	413.471	-0.136	30	20	HBED	
COc1ccnc(C(=O)N2CC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1OC	1780451209	MNIOGAVJSMPHEW-IBGZPJMESA-N	403.391	-0.370	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](C)N3CCN(C)CC3)C2)C1	1781102521	XQQZUUCGOWLWCZ-LQWHRVPQSA-N	406.527	-0.510	30	20	HBED	
Cn1nc(C(F)(F)F)cc1C(=O)N1CCO[C@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783567168	SBCSZQDLKMZCQB-INIZCTEOSA-N	414.340	-0.030	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)Cn3cncn3)C[C@@H]21	1784486167	YDWJIGYWZUSPLA-FPSMNIFISA-N	403.483	-0.068	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](S)C(C)C	1793383724	BIZKMHZGHWQZDO-KBRXKUPHSA-N	403.501	-0.405	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(C#N)CC1	1795411842	YXBJSHBSBIIKQY-XJFOESAGSA-N	408.455	-0.277	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](O)N1CCOCC1	1797803104	NOEXBDOXEYPLJO-KSZKVXGTSA-N	407.511	-0.005	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H](O)N1CCOCC1	1798490325	UNUHLBMNXSGGEJ-PREJNAJKSA-N	424.498	-0.196	30	20	HBED	
COc1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)COCCO)c(C#N)c1	1799339714	SMEUEVCOCWSKFL-UPHUGPLXSA-N	417.462	-0.292	30	20	HBED	
COC(=O)[C@@H]1CCC[C@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)C1	1800967773	QWUJIJMILUIIQB-KCTHJMFYSA-N	406.435	-0.357	30	20	HBED	
C[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc3n(n1)CCCNC3=O)C2	1800984831	HVHKXWVONXEXDO-OHTBPHCPSA-N	407.496	-0.462	30	20	HBED	
CN(CC(=O)N1CC[C@@H](CNC(=O)C2(C#N)CC2)[C@H]1c1cccnc1)C(=O)C(=O)O	1806859672	VXVCLEUUGMXYIQ-GOEBONIOSA-N	413.434	-0.066	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1nccc3nc[nH]c13)CCO2	1836457528	PPGNOTFGUNKOFE-IBGZPJMESA-N	413.390	-0.884	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCN(C)CC3)CCO2)C1	1836667929	FMUHQZMNMYSWNL-GHTZIAJQSA-N	424.542	-0.719	30	20	HBED	
N#CCC(=O)N1CCC(OC2CCN(C(=O)c3cc(=O)n4[nH]nnc4n3)CC2)CC1	1837634514	YKVOFOFYFYGHCN-UHFFFAOYSA-N	414.426	-0.662	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccnc(Cl)n1)CCO2	1837926749	UOFCCJPIVLAGSK-QGZVFWFLSA-N	408.798	-0.712	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838733195	SFVKCJIEUUCLKN-YWZLYKJASA-N	400.435	-0.005	30	20	HBED	
COC(=O)CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1838735042	SUXPWOMGHIOZET-LJQANCHMSA-N	404.423	-0.090	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnnn3C)C2)C1	1839223114	MJCFTRLURQCVNY-KBXCAEBGSA-N	408.459	-0.314	30	20	HBED	
COCCOCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)ON=C(C)C)CCO2	1839224753	YAMCWQRVVSGSGB-QFBILLFUSA-N	415.487	-0.093	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc4n[nH]cc4c3)C2)C1	1840041963	RYGVNNYZTJUQTK-FQEVSTJZSA-N	412.402	-0.279	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)C(F)(F)F)C2)C1	1840170472	ILUMHQWSHGZKNC-QGZVFWFLSA-N	419.400	-0.075	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)CN4CCOCC4)C3)C2)CCC1	1840812626	BJEFJTGOEGHFJF-HXUWFJFHSA-N	406.483	-0.531	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)CS(C)(=O)=O)C2)C1	1840840619	GJVQDHOYZQPCMY-CRAIPNDOSA-N	400.497	-0.463	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCCC12CN(C(=O)c1cc(=O)n3[nH]nnc3n1)C2	1844236657	ZOJOHACWOGKKMJ-LBPRGKRZSA-N	401.427	-0.797	30	20	HBED	
N#Cc1ncccc1S(=O)(=O)NCCCNS(=O)(=O)c1cccnc1C#N	428249951	PEYSUSGUIYEEJN-UHFFFAOYSA-N	406.449	-0.133	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)N1CCN2C(=O)NC(=O)[C@H]2C1	442021627	IPTXNHUIJRIUOH-CYBMUJFWSA-N	401.379	-0.715	30	20	HBED	
COC(=O)CN(CC#N)CC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	485069781	LHPHHWDEIXAKNF-KRWDZBQOSA-N	416.434	-0.504	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)[C@H](C)NS(=O)(=O)c2c(C)noc2C)CC1	492352713	CZVOTJHVBTUHHU-ZDUSSCGKSA-N	413.500	-0.595	30	20	HBED	
C=C(C)CN(CC)C(=O)CN1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	533057240	OVUXGKINXOYXLL-MRXNPFEDSA-N	400.545	-0.668	30	20	HBED	
C=C(C)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(CC(=O)NCCOC)CC1	549302126	KDZGUGYTIUBTRH-UHFFFAOYSA-N	419.530	-0.025	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCCC[C@@H]2N2CCOCC2)CC1	554062365	WHJLVRSTLQFXFK-MSOLQXFVSA-N	421.542	-0.808	30	20	HBED	
C[C@H](O)CN(C(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O)[C@H](C)CO	581033329	CTFQTBQNJDTDPY-KEYYUXOJSA-N	402.451	-0.634	30	20	HBED	
N#CCc1ccc(OC[C@@H](O)CN2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1	613244861	AIWJYWCLSNWSTA-SFHVURJKSA-N	416.478	-0.505	30	20	HBED	
C=CCOC[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)o1)C(=O)OC	619511763	IMKWJUKJMXFNQA-LBPRGKRZSA-N	402.425	-0.226	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)C1=O	623214594	FWWSHGABLBWPND-MRXNPFEDSA-N	413.434	-0.666	30	20	HBED	
C[C@@H](ON=C(N)c1ccc(CN2CCOCC2)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1	733305633	FGMYKOONPKNDAB-PBHICJAKSA-N	424.523	-0.153	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NCCc2c(F)cccc2F)CC1	761024927	RTXFDTRPAPPWCB-UHFFFAOYSA-N	400.451	-0.291	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(Cn3nc(CC#N)n(C)c3=S)CC2)CC1	794621701	XSNZRBRUUJAFFQ-UHFFFAOYSA-N	414.561	-0.916	30	20	HBED	
C#CCN(CC#N)C(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	799088193	FYTWRHDIOKMDBR-CQSZACIVSA-N	420.447	-0.644	30	20	HBED	
CN(CCNS(C)(=O)=O)c1nnc(-c2cccc(C#N)c2)n1Cc1cnnn1C	1503621949	LYNQKLRRWFACID-UHFFFAOYSA-N	415.483	-0.021	30	20	HBED	
O=C(C#Cc1ccccc1)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)C[C@@H]21	1786558193	MPORAKRGENNDMU-XSLAGTTESA-N	424.457	-0.384	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](O)N3CCOCC3)[C@H]2C1	1788644878	ICPVWUVJXIQTAY-DRCYAFTPSA-N	411.499	-0.792	30	20	HBED	
NC(=O)NCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC3(O)CCCCC3)C[C@@H]21	1792282955	LJVJPQIHVCZVFA-JYJNAYRXSA-N	406.483	-0.667	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc(OC)nn1)C2	1792490259	RQWATMYEXNZKKA-KUIZXIRVSA-N	415.450	-0.453	30	20	HBED	
N#CC1(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2cc(=O)nc3cccnn23)CCC1	1798499060	QDUUBXCQUOFZHZ-ZSBFGKGUSA-N	422.445	-0.013	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](CC(=O)OC)NC(=O)OC(C)(C)C)C2	1800454943	SNDBRFURLGKXCH-UMPJEAMMSA-N	423.466	-0.334	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@H](CNC(=O)Cn2ccncc2=O)[C@@H]1c1cccnc1	1812345732	WWCVBYVOFGJYDI-YWZLYKJASA-N	409.402	-0.568	30	20	HBED	
CN[C@H](CC(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1)C(=O)O	1812878277	FUISKEVWBMTZGM-PMUMKWKESA-N	402.407	-0.762	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3ncccn3)C2)C1	1831388440	YLVPBWXZULUXGR-OXQOHEQNSA-N	402.451	-0.486	30	20	HBED	
Cc1ccccc1OCC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1835154936	DLCGLJIXKBZAMO-OAQYLSRUSA-N	416.430	-0.082	30	20	HBED	
CC1(C(=O)N2CCOC[C@]3(C2)CN(C(=O)C(C)(C)NCCC#N)CCO3)COC1	1835668145	UQPJVJMSGKIXNQ-HXUWFJFHSA-N	408.499	-0.239	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC(OC2CCN(C(=O)[C@@H](N)CCC(N)=O)CC2)CC1	1836857260	JRHIPMOSUJNRKU-YJBOKZPZSA-N	422.526	-0.384	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCOC[C@]2(C1)CN(C(=O)Cn1nccn1)CCO2	1839235138	SARCAJHUBSYLDN-NRFANRHFSA-N	409.446	-0.214	30	20	HBED	
COc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c(F)c1	1839293096	PSZXKHNAINZERX-FQEVSTJZSA-N	420.393	-0.008	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CNC(=O)C1)CCO2	1839868448	YWCDXRJVXRCOAC-OXQOHEQNSA-N	409.483	-0.438	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CCS(C)(=O)=O)CCO2)C1	1840548261	VQUBQPULFOMBAN-WBVHZDCISA-N	422.569	-0.168	30	20	HBED	
C[C@H](NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1nncn1C	494784877	ZXGQOYWWIOPXKC-AWEZNQCLSA-N	417.495	-0.130	30	20	HBED	
N#Cc1cccc(CS(=O)(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c1	507386144	UHVNRPGZJFVJGQ-UHFFFAOYSA-N	406.464	-0.609	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)C1	531710137	LOUDCXDMZSMIBH-IUODEOHRSA-N	414.509	-0.235	30	20	HBED	
CNC(=O)[C@@H]1CN(CC(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)CCO1	543847208	WEGQEYDSZXUTRF-MSOLQXFVSA-N	403.458	-0.019	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCCNC(=O)C(C)(C)C)CC2)c1C#N	552961345	ZODFWXNLKAUEQO-UHFFFAOYSA-N	403.487	-0.473	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)CCO1	553909135	KJUNWWLNYNOBRD-OLZOCXBDSA-N	420.538	-0.040	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@@H](C)[C@H](C)N3CCOCC3)CC2)c1C#N	557702848	CLOQHMBBVNVSAK-HOCLYGCPSA-N	417.514	-0.526	30	20	HBED	
C[C@H](NC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1)[C@@H](C)N1CCOCC1	557706422	GHVQBQLAFIVKRR-JKSUJKDBSA-N	400.483	-0.173	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)CC1	557732040	SUSSYXJNQDFKIH-UHFFFAOYSA-N	405.543	-0.090	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)N[C@H]2CCN(c3cc(C)nn3C)C2=O)C1=O	580971846	GOOZOYBKEMJEKY-UONOGXRCSA-N	402.455	-0.805	30	20	HBED	
COCCO[C@H]1COCC[C@H]1NC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1	588774265	NPXUEZQBZOCWAF-SJORKVTESA-N	417.466	-0.461	30	20	HBED	
CCOc1cccc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CC(N)=O)c2=O)c1	608911844	LOTRNMMVEIXQEB-UHFFFAOYSA-N	412.471	-0.425	30	20	HBED	
CCN(CCC#N)C(=O)COC(=O)[C@@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1	734037557	AFWFHNBOYSJGAT-CYBMUJFWSA-N	422.463	-0.008	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC(O)(CN2CCOCC2)CC1)c1cc[nH]n1	772517318	ISGRCNWGYZRXSP-UHFFFAOYSA-N	423.470	-0.621	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(C[C@](C)(O)c2ccc(S(C)(=O)=O)cc2)CC1	777712482	BOWRVSAOIPPSEQ-KRWDZBQOSA-N	415.537	-0.617	30	20	HBED	
C#Cc1cccc(NC(=O)CN(C)C(=O)C(=O)Nc2cc(C)n(CC(=O)NC)n2)c1	783452701	IARRCHXSIGKYPA-UHFFFAOYSA-N	410.434	-0.046	30	20	HBED	
N#CCn1cc(NC(=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCOCC2)cn1	785149466	ZVVADAUCUVRQFQ-KRWDZBQOSA-N	410.434	-0.069	30	20	HBED	
C#CCNC(=O)C1CCN(c2ccc(C(=O)N3CCS(=O)(=O)CC3)cn2)CC1	1321761524	YYDAKEASSLDHLC-UHFFFAOYSA-N	404.492	-0.082	30	20	HBED	
COCCN(C)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1504857042	IRDVUNRFCYJKMU-IAGOWNOFSA-N	416.530	-0.016	30	20	HBED	
COc1ccc(C(=O)N2CC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c(O)c1OC	1781830207	QENHVUAYFIPYRB-FQEVSTJZSA-N	418.402	-0.059	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782009136	BMSLPFXFAITSKY-STYPEDMBSA-N	403.435	-0.553	30	20	HBED	
CC(=O)Nc1cc(C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)ccn1	1783561951	RSUKVAZJBWSXDY-LJQANCHMSA-N	400.391	-0.429	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)CCS(C)(=O)=O)C2)C1	1784745692	PIVNPCXOFDRSTF-KBXCAEBGSA-N	402.513	-0.176	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CC(=O)NC3=O)[C@H]2C1	1785027692	QCSLBRADRHGADA-QPSCCSFWSA-N	408.455	-0.891	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CC(=O)NC3=O)[C@H]2C1	1785030044	YZEYVWXGMDBNON-AJNGGQMLSA-N	422.482	-0.909	30	20	HBED	
C#CCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3n[nH]c4c3CS(=O)(=O)C4)[C@H]2C1	1787151854	DUJNEJRQZVVBTK-XEZPLFJOSA-N	420.491	-0.155	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3ccc4c(n3)OCCO4)[C@H]2C1	1787382856	UGFTYLKOUKZZGD-XEZPLFJOSA-N	415.402	-0.466	30	20	HBED	
N#Cc1cccc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CC[C@@H](N)C(N)=O)C[C@@H]32)c1	1789507850	PRTPQQDCLINQHC-FJIDUMEYSA-N	413.478	-0.256	30	20	HBED	
O=C(O)C#CC(=O)Nc1ccc(C2(NC(=O)[C@H](O)N3CCOCC3)CCC2)cc1	1791447064	USPOWGRIMCJBTQ-IBGZPJMESA-N	401.419	-0.141	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](O)NC(=O)OCC	1797585577	AZVUYAGFRLDJNI-RGHULWKBSA-N	413.471	-0.786	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1ccc([N+](=O)[O-])cc1F	1800402612	IOUQCUUNGKQWAH-DBWKPXFBSA-N	419.365	-0.046	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1cc(C)c(O)nc1=O	1801969585	HTVDUVPYBVQFOF-PNBKFKSVSA-N	420.466	-0.562	30	20	HBED	
NC[C@H](N)C(=O)NC[C@H]1CCN(C(=O)/C=N/N2CCCCC2)[C@H]1c1cccnc1	1808267840	CMRDBBQDCSGNKC-XRISMHAYSA-N	401.515	-0.155	30	20	HBED	
CC(C)CNC(=O)C(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1808452985	NHDREJRRGKBWFH-CRAIPNDOSA-N	400.435	-0.052	30	20	HBED	
NC(=O)c1nccnc1C(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812881658	YNGXQHFDXFGXSY-ACJLOTCBSA-N	422.401	-0.622	30	20	HBED	
CS(=O)(=O)CCC(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1813577677	XOKYTZOVGPTCPH-RDTXWAMCSA-N	407.448	-0.390	30	20	HBED	
NC(=O)c1nccnc1C(=O)Nc1cc([C@@H]2CCCCN2C(=O)C#CC(=O)O)[nH]n1	1820025836	CSCCOIDDOAMFBO-NSHDSACASA-N	411.378	-0.308	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](O)[C@@H](C)CC)C2)C1	1829762318	DECDKBZYBBZYPG-VGHCBRRYSA-N	423.510	-0.292	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCS(C)(=O)=O)C2)C1	1831438427	QXOHCZAWHSIDLE-CRAIPNDOSA-N	418.512	-0.531	30	20	HBED	
CN1CCN(CC(=O)N2CCC([C@@H]3CCCCN3C(=O)C#CC(=O)O)CC2)CC1	1831671803	YDDMEZJOYVUKSE-SFHVURJKSA-N	404.511	-0.059	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CN1C(=O)CNC1=O)CCO2	1832335683	XRJXDZYFCKANHL-HXUWFJFHSA-N	420.466	-0.812	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@]2(C1)CN(C(=O)c1ncc[nH]1)CCO2	1833719514	PQVGXVWYSCEVBV-OZNZCJATSA-N	404.471	-0.049	30	20	HBED	
CC(C)N[C@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)C(C)C	1835902168	ZSWUHDLOGNIZDF-ICSRJNTNSA-N	409.483	-0.447	30	20	HBED	
Cn1ncnc1C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837440901	FZVGRBGBSQYFOF-QVQQHXNLSA-N	419.486	-0.643	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)Cc4cncnc4)C3)C2)c1	1838732356	LUMNITGKHMPYPL-FQEVSTJZSA-N	410.434	-0.011	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H]4CNC(=O)O4)C3)C2)cc1	1838949868	ZLUNZMUJHJKYHK-JXFKEZNVSA-N	414.418	-0.263	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)ON=C(C)C)CCO2)C1	1839227790	YMZDWDSWFQWZIQ-GUXCAODWSA-N	424.498	-0.066	30	20	HBED	
Cc1ccccc1NCC(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041775	HVLUGVPXHRKUPR-NRFANRHFSA-N	415.446	-0.049	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)c1ccccn1	1840043998	HHEVGYUXYUBYFI-FOIQADDNSA-N	401.419	-0.271	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc4n(n3)CCNC4=O)C2)C1	1840841298	ORKYPUJRVXXXHI-HXUWFJFHSA-N	415.450	-0.890	30	20	HBED	
N#CCc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)CNC(N)=O)CCO3)C2)cc1	1840921344	SDYKKEORPJIYTP-HXUWFJFHSA-N	415.450	-0.509	30	20	HBED	
CCNC(=O)CN1CCN(CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)CC1	29719179	SWOHASGOCJDWHW-UHFFFAOYSA-N	403.487	-0.743	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(C(=O)CNc3ccc(C#N)cc3)CC2)CC1	50029334	BKUUDZXLNJUFSC-UHFFFAOYSA-N	406.512	-0.393	30	20	HBED	
CC(C)NS(=O)(=O)NCCNC(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1	430443942	FTYZCZVFSVKUJJ-GFCCVEGCSA-N	417.513	-0.826	30	20	HBED	
COCC[C@@H](NC(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2Cl)n1)C(N)=O	442248072	DFZMOBVPVAFHND-GFCCVEGCSA-N	404.814	0.342	30	20	HBED	
C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)[C@@H]2CCCO2)CC1	508896261	RMTXGCINUVSQKE-KGLIPLIRSA-N	412.516	-0.098	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)c(F)c1	610083558	PJJMBXKGWCATIT-UHFFFAOYSA-N	408.411	-0.321	30	20	HBED	
CN1CCC[C@H](N2CCN(C(=O)C/N=C3/NS(=O)(=O)c4ccccc43)CC2)C1	734453110	MTSNMCRFKZMONA-HNNXBMFYSA-N	405.524	-0.037	30	20	HBED	
C#CCSCCNC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	740520349	YACHRRWSVHWICU-UHFFFAOYSA-N	424.504	-0.772	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc(CCNC(C)=O)cc2)CC1	747278837	RCFCUVDZELGNAG-UHFFFAOYSA-N	420.535	-0.189	30	20	HBED	
NC(=O)[C@H]1CCCCN1C(=O)COC(=O)C/N=C1/NS(=O)(=O)c2ccccc21	791260121	SJFUHLURPLNMQC-GFCCVEGCSA-N	408.436	-0.865	30	20	HBED	
N#Cc1ccc(NCCNC(=O)C(=O)NCCCN2CCC[C@H](C(N)=O)C2)nc1	804067677	JHFGPSFCQQPWTR-HNNXBMFYSA-N	401.471	-0.815	30	20	HBED	
Cc1ccccc1-n1cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)nn1	807979440	SPZGCZCQFGCKHK-UHFFFAOYSA-N	403.424	-0.714	30	20	HBED	
C#CCOc1ccc(NC(=O)C(=O)N2CCCN(S(=O)(=O)N(C)C)CC2)cc1	810476113	XBQOGRXOLOJRKL-UHFFFAOYSA-N	408.480	-0.022	30	20	HBED	
COCCn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2c(C)nn(C)c2C)c1=O	917357023	YTVGXAWBZZLDOU-UHFFFAOYSA-N	401.492	-0.312	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@H]1CCN(S(C)(=O)=O)C1	1144660746	KFRVWLOJJJMCNJ-AAEUAGOBSA-N	400.482	-0.625	30	20	HBED	
CNS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1315066482	HPFRPTMUZGFJRA-UKRRQHHQSA-N	409.516	-0.492	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)CN3CCN(C)CC3)C2)C1	1778261638	JQWPMRWPAKPCKE-UTKZUKDTSA-N	408.543	-0.363	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@H](C)S)C1	1782183722	CFYCSBQHPCYMSG-CTNYNGJSSA-N	401.529	-0.030	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H]1ON=C(c3ccccc3)O1)CCO2	1783565283	QKHMRUUWNZCQTR-VQTJNVASSA-N	413.386	-0.361	30	20	HBED	
C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCO[C@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783567421	OFXFNEHUSXTYMS-YJYMSZOUSA-N	409.439	-0.183	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(CCN(C(=O)C[C@@](C)(O)CC(=O)O)C2)C1	1783925427	WQWULNCXTPBZIC-WOJBJXKFSA-N	424.498	-0.286	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCO[C@@]2(CCN(C(=O)COc3ccccc3C#N)C2)C1	1785378512	HFQLBBKZVFWZJE-LJQANCHMSA-N	421.475	-0.188	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nc(O)n2c1CCCC2	1797986181	AJJWLAZUZUPQRO-DRXBFXEBSA-N	402.407	-0.784	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(O)cc([N+](=O)[O-])c1)C2	1800779424	CBYXJLBEXAAAKO-DPIQGUFMSA-N	403.347	-0.408	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@H](CNC(=O)CSCC(=O)O)[C@H]1c1cccnc1	1813088650	JUUNJDANCWIMNZ-SCLBCKFNSA-N	405.432	-0.007	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)[C@H]4CCC(=O)NC4)CCO3)C2)CCC1	1829961368	MXEQYKHFVFESFQ-YWZLYKJASA-N	404.467	-0.337	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cccn3)C2)C1	1837396527	FOBQNXSFORPSLX-JXFKEZNVSA-N	406.483	-0.087	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H]4CCC(=O)N4)C3)C2)c1	1838734946	QDYLXFPEKFMQOU-LIRRHRJNSA-N	401.423	-0.765	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCCS3(=O)=O)C2)C1	1840164350	GRZFYVSRMHKNKS-HEHGZKQESA-N	406.526	-0.662	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)Cn1cc([N+](=O)[O-])cn1	1847262788	GUKZXXMLTHASQF-CGXNLCPXSA-N	402.411	-0.149	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NCc2ccc(N3CCCS3(=O)=O)cc2)CCO1	409501119	ORLCQSFAZUZLLJ-HNNXBMFYSA-N	400.482	-0.215	30	20	HBED	
C=CCNC(=O)NC(=O)CN1CCC(NS(=O)(=O)NCC(F)(F)F)CC1	439287353	QLZAGEWZRRIJEE-UHFFFAOYSA-N	401.411	-0.551	30	20	HBED	
C=C(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@H](S(=O)(=O)NCC)C1	460950137	OTLXHUWSFVOLHM-OLZOCXBDSA-N	420.561	-0.018	30	20	HBED	
C=CCn1c(O)nnc1SCC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	470832280	QJVOHVIEPNZQFS-LBPRGKRZSA-N	401.514	-0.407	30	20	HBED	
CCO[C@@H]1COCC[C@@H]1NC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1	502039117	GMHZHRMVXTZDQE-JKSUJKDBSA-N	404.471	-0.441	30	20	HBED	
C[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)S(N)(=O)=O	507704623	RZACZUBLONZCSX-LBPRGKRZSA-N	414.509	-0.248	30	20	HBED	
CCS(=O)(=O)NCCc1ccc(S(=O)(=O)N(CC#N)CC(=O)OC)s1	540204745	HWBFXGQMBXRABR-UHFFFAOYSA-N	409.511	-0.083	30	20	HBED	
Cc1nnc2n1C[C@H](CNC(=O)C(=O)N1CCN(c3ccc(C#N)cn3)CC1)CC2	561574105	GCUQGBFFEPPJJZ-INIZCTEOSA-N	408.466	-0.119	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)NCc2ccccc2S(N)(=O)=O)c1	571370041	REEVRDVASNQHCW-UHFFFAOYSA-N	408.461	-0.200	30	20	HBED	
N#CCN1CCC(NC(=O)C(=O)NCCCN2CCN(c3ccncc3)CC2)CC1	586850621	YDMIZPREWLCHFD-UHFFFAOYSA-N	413.526	-0.186	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)NC2CCN(C(=O)OCC)CC2)C1=O	726042535	KAJBTVFJXIEXIE-UHFFFAOYSA-N	424.410	-0.757	30	20	HBED	
C#CCN1CCN(C(=O)CN2C(=O)N[C@](C)(c3cccc(-n4cnnn4)c3)C2=O)CC1	750002200	ALPFYJRPFYXHHB-HXUWFJFHSA-N	422.449	-0.793	30	20	HBED	
COc1ccc2c(c1)C(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)CCCO2	771897249	KNAGRGRGIDUZOK-UHFFFAOYSA-N	408.436	-0.052	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)NCCN2CCOCC2)cc1	805973058	GQJCVWSNVRYOJD-OAHLLOKOSA-N	423.491	-0.408	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)[C@H](C)NC(=O)OC(C)(C)C	811645369	JQLWZJYRNUISRZ-VIFPVBQESA-N	403.461	-0.349	30	20	HBED	
CC(C)[C@@](C)(C#N)NC(=O)CN1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	920408228	JVIWFYCISFGVPM-GDBMZVCRSA-N	420.557	-0.825	30	20	HBED	
N#Cc1cn(CC(=O)N2CCN(CC(=O)NC3CCCCC3)CC2)c(=O)nc1O	1628214689	XFLYVNCMCGSOMJ-UHFFFAOYSA-N	402.455	-0.586	30	20	HBED	
N=C1NCCN1CC(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1779105909	WIBGPIOWDDIAPS-QBCXYNDESA-N	422.486	-0.815	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C3=NN(C)C(=O)CC3)C[C@@H]21	1784477689	JQDBIXCFKGCORS-AESZEHBQSA-N	404.467	-0.387	30	20	HBED	
N#CCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CCc4nc(O)nc(O)c4C3)C[C@@H]21	1786364114	QJGSJJKTJXERNC-DSPQJCBJSA-N	415.450	-0.114	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccc(N2CCCNC(=O)C2)n1	1794506883	UGPHQLGNUQPLTK-YVWYUNDQSA-N	411.462	-0.756	30	20	HBED	
C#CCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1n[nH]c2c1CS(=O)(=O)C2	1795932090	FGDZROQHMUFHBX-FVCICTRLSA-N	420.491	-0.155	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CNC(=O)O1)C2	1797809768	FKZGWNDQYIUOKH-USAWNBHBSA-N	410.427	-0.787	30	20	HBED	
C#CCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1cccc([N+](=O)[O-])c1=O	1800283549	NRPCPVFTOWDQCX-ZSBFGKGUSA-N	402.407	-0.241	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccnc(C)n3)C2)C1	1831392138	JHXBULNSFAECHP-MGPUTAFESA-N	402.451	-0.107	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccccc3=O)C2)C1	1831425338	TUGFOGUIWKBFHA-UWJYYQICSA-N	419.478	-0.104	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)N(C)C)C2)C1	1831484545	ZOJPOMIHWNJREX-MAUKXSAKSA-N	416.544	-0.332	30	20	HBED	
C[C@@H](CC(N)=O)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1831604217	LGLFLBZXDOCHKF-MEBQZGJUSA-N	423.514	-0.574	30	20	HBED	
Cc1cncc(CCC(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1	1832961989	CLOOQVLPBSSPLL-NRFANRHFSA-N	415.446	-0.133	30	20	HBED	
Cc1ccc(=O)n(C(C)(C)C(=O)N2CCOC[C@]3(CN(C(=O)CC#N)CCO3)C2)n1	1834761038	PKNVUXCHUHPIGE-FQEVSTJZSA-N	417.466	-0.343	30	20	HBED	
Cc1cn(CC(=O)N2CCOC[C@@]3(CN(C(=O)CCC#N)CCO3)C2)c(=O)nc1O	1835365017	MOGZHTHLVYLHDB-LJQANCHMSA-N	419.438	-0.983	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCSC(=N)N)CCO2)C1	1835644099	SRKUMDSLZJEUCE-KSSFIOAISA-N	412.512	-0.502	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCCC3=O)C2)C1	1837397399	PZMZFMDRLLQWDZ-IIBYNOLFSA-N	423.510	-0.362	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(CCCN2C(=O)Cn2cnnn2)C1	1843085576	SEZYMTZLTMYMMJ-AWEZNQCLSA-N	417.470	-0.207	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)N1CCN(c2nccn3cnnc23)[C@H](C)C1	409522332	XSVITISTCQTZTA-CQSZACIVSA-N	408.488	-0.258	30	20	HBED	
Cc1ccc(S(=O)(=O)NCCN2CCN(C(=O)Cn3cnc(C#N)n3)CC2)cc1	426586390	BXYKOQYERKDAOL-UHFFFAOYSA-N	417.495	-0.419	30	20	HBED	
C=CCNC(=O)c1ccc(NC(=O)C(=O)N(C)C[C@H](O)CN2CCOCC2)cc1	440991886	YGBPTLHGUNHRNH-KRWDZBQOSA-N	404.467	-0.308	30	20	HBED	
CS(=O)(=O)NCCCNc1ccc(C#N)c(NCCCNS(C)(=O)=O)n1	472356423	RDXDRSLAUUVJSK-UHFFFAOYSA-N	404.518	-0.344	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(OC)c(NS(C)(=O)=O)c2)C1=O	517824450	REEXTMDAICAPAO-UHFFFAOYSA-N	410.408	-0.018	30	20	HBED	
CC(C)n1cc(C#N)c(NC(=O)C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)n1	539138138	BTPKVOWPDIGNQE-UHFFFAOYSA-N	417.470	-0.723	30	20	HBED	
C=C(C)Cn1c([C@H]2COCCO2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1	549275666	HTJJWMZVCZXVJT-OAHLLOKOSA-N	404.471	-0.131	30	20	HBED	
Cc1ccc(C(=O)N(C)[C@@H]2CCN(S(C)(=O)=O)C2)cc1S(=O)(=O)NCC#N	561064996	SAQCUBKMAQPJQW-CQSZACIVSA-N	414.509	-0.097	30	20	HBED	
CC[C@H](NC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1)C(=O)N1CCOCC1	575209935	ORTXIVBDOVKFSN-INIZCTEOSA-N	414.466	-0.645	30	20	HBED	
COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCN(S(N)(=O)=O)CC1	600215055	YHALTSLBYFKEHE-UHFFFAOYSA-N	412.516	-0.227	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2ccccc2F)c(=O)n1CC(N)=O	608911391	DETAZIBSFJERAS-UHFFFAOYSA-N	418.450	-0.810	30	20	HBED	
Cn1c(=O)ccn(CC(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)c1=O	790864607	PIBFLEXMLNIDHT-UHFFFAOYSA-N	416.337	-0.057	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(CC(=O)NC(C)C)CC2)c1	844261302	BFFZZXOJKDUIIL-UHFFFAOYSA-N	406.508	-0.120	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)c1cn(CC(N)=O)nn1	996934792	MWQJKRPCGUCZFG-IYSBERIVSA-N	402.455	-0.394	30	20	HBED	
N#Cc1ccc(N2C[C@H](C(=O)[C@@H](C#N)C(=O)N3CCS(=O)(=O)CC3)CC2=O)cc1	1341887215	WXVVPGMHJSONLR-GDBMZVCRSA-N	414.443	-0.123	30	20	HBED	
N#CCC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CS(=O)(=O)N2CCCC2)C1	1778092080	YNCMIHGGXBPKSH-CRAIPNDOSA-N	412.512	-0.160	30	20	HBED	
CC[C@@H](NC(N)=O)C(=O)N1CCO[C@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779017490	QEMDDQFDYFIOEP-QZLSCGPGSA-N	408.503	-0.265	30	20	HBED	
O=C(COc1ccc(O)nn1)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC3CC3)C[C@@H]21	1790588690	LTVWDQPAUFSYEE-JYJNAYRXSA-N	400.435	-0.046	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3c(O)cc(O)cc3O)C[C@@H]21	1791078238	PWIGSVWKUKHVDM-WBIUFABUSA-N	404.375	-0.515	30	20	HBED	
CC[C@@H](NC(N)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795598627	OEZGFGHZDYFHAN-LXTVHRRPSA-N	408.503	-0.695	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccc(=O)n1O)C2	1799302781	NKTONEAFNSAYCQ-ZSBFGKGUSA-N	419.434	-0.202	30	20	HBED	
C=C(C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1ccncc1=O)C(F)(F)F	1800198836	CCAKKKUGELJJMC-JJLQDPRZSA-N	400.357	-0.049	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H](CNC(=O)CC[C@@H](N)C(N)=O)[C@H]1c1cccnc1	1807190174	JGPJUBUMDBZENV-KLICCBINSA-N	415.494	-0.282	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](CC)NC(C)=O)CCO2)C1	1829849280	UZHSJWRPPJETSD-OXFYSEKESA-N	411.499	-0.051	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCc3cn[nH]c3)CCO2)C1	1832934359	FKQZWVRTMGALDF-OXJNMPFZSA-N	404.467	-0.163	30	20	HBED	
Cn1nncc1C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3ccc(C#N)cc3)C2)C1	1833223544	YLMHHPXITUWXJV-OAQYLSRUSA-N	424.461	-0.001	30	20	HBED	
COC(=O)CCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1834856523	OWVFHUZLKVBULD-IBGZPJMESA-N	404.423	-0.090	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCc1nc(N)n[nH]1)CCO2	1837278865	YTLJYDUXUOQHEZ-IBGZPJMESA-N	404.471	-0.421	30	20	HBED	
Cn1ccnc1C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837441046	OKFMNKHSMWBZDU-BOURKTIISA-N	418.498	-0.038	30	20	HBED	
Cc1noc(C)c1CCC(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840040961	IIJCNJCMKMMJBL-FQEVSTJZSA-N	419.434	-0.232	30	20	HBED	
CC(C)n1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)n1	1840043259	OCFXBWSGHCJMRA-LJQANCHMSA-N	404.423	-0.378	30	20	HBED	
C=CCC(=O)N1CCO[C@@]2(COCCN(C(=O)C3(N4CCN(C)CC4)CC3)C2)C1	1840174509	IDIQCLPZGWYIEP-FQEVSTJZSA-N	406.527	-0.201	30	20	HBED	
CN(CC(=O)N1CCCC12CN(C(=O)COc1ccccc1C#N)C2)C(=O)C(=O)O	1845811193	RQUDOHSVCDNRRY-UHFFFAOYSA-N	414.418	-0.317	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CN1CC(=O)NC1=O	1848070900	WVLHDHHUEHAMOX-GJZGRUSLSA-N	411.418	-0.309	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCN(C[C@H](C)O)CC2)cc1	427031014	PHYJYQLAZQEIGV-HNNXBMFYSA-N	424.523	-0.043	30	20	HBED	
C=CCOC[C@@H](NC(=O)[C@H](C)NS(=O)(=O)c1c(C)nn(C)c1C)C(=O)OC	481779880	OSTKDXNULCMSGK-WCQYABFASA-N	402.473	-0.436	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)NCCC(=O)N1CCOCC1	542311976	YYHGCKNGGYZDCM-UHFFFAOYSA-N	404.423	-0.113	30	20	HBED	
Cc1ccc(F)cc1C=c1sc(=C(C#N)C(=O)[C@H]2CCOC2)n(CC(N)=O)c1=O	548289150	PJRHLZOKASBFGC-LBPRGKRZSA-N	415.446	-0.049	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCC(C)(C)N2C[C@H](C)O[C@H](C)C2)CC1	576365272	UTRZORDQBDUOEJ-CALCHBBNSA-N	423.558	-0.563	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccnc(N3CCN(C)CC3)c2)C1=O	623210187	KKEKNJPUAIYACD-UHFFFAOYSA-N	400.439	-0.574	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)C2=NN(c3ccc(F)cc3)[C@H](C(N)=O)C2)CC1	728533489	KSGQEWFAUWDKRI-KRWDZBQOSA-N	414.441	-0.861	30	20	HBED	
CC(=O)NC[C@H]1CCn2ncc(C(=O)NS(=O)(=O)c3cncc(C#N)c3)c2C1	813983289	OOQXOLSKJNPVEF-LBPRGKRZSA-N	402.436	-0.033	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)[C@@H]3CS(=O)(=O)C[C@@H]32)nn1	1054799427	UXUKMXAVUWWGHB-BCHHIPDFSA-N	415.475	-0.414	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@]2(CN(C(=O)CNCP(=O)(O)O)CCO2)C1	1781391362	TUTISGRNVHSDKJ-BBRMVZONSA-N	420.403	-0.658	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CCO[C@]2(CCN(C(=O)[C@@H]3CNC(=O)C3)C2)C1	1783166940	MUIQZWHMALOWKO-HRAATJIYSA-N	412.446	-0.097	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CCNC(=O)C3)C[C@@H]21	1783533068	NKEPPNNLLVQQMQ-HJHTZSRXSA-N	418.494	-0.649	30	20	HBED	
O=C1C[C@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C/N=C/c4ccco4)C[C@@H]32)CN1	1790856466	LNCWOFACHLDSFU-XZEUKZFCSA-N	402.451	-0.186	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2)c1ccc(O)nn1	1794565749	DHQTUTWZHJHHIQ-VPIUVWKISA-N	419.438	-0.086	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2)[S@@](=O)c1ccccc1	1800216349	OUJJNBXCDIAYDE-UZHJIGFCSA-N	418.471	-0.140	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCCC2(CCN(C(=O)CNCP(=O)(O)O)CC2)C1	1806003992	ZSHCCQKWZCBSJR-OAHLLOKOSA-N	415.427	-0.019	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)Nc1cc([C@@H]2CCCCN2C(=O)C#CC(=O)O)[nH]n1	1819612905	HRZWVMMMTCKBHX-KBPBESRZSA-N	405.411	-0.359	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1829765022	DWRYJEZXXURJIL-XQQSMPNESA-N	402.451	-0.395	30	20	HBED	
N=C(N)SCC(=O)N1CCO[C@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1835512430	LVFRNJUSUQMYGZ-BDEZYLHWSA-N	423.495	-0.218	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)C(=O)Nc3cccnc3)CCO2)C1	1837632541	QTUWRMGIWWKLHD-UGSOOPFHSA-N	408.480	-0.205	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)Cn4nccn4)CCO3)C2)cc1	1839237091	WDSAHVWAEDHICS-FQEVSTJZSA-N	410.434	-0.080	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc3ncccc3[nH]1)CCO2	1839493228	CSTHVUXFUOOBDF-HXUWFJFHSA-N	412.402	-0.279	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ncc(F)cc3F)C2)C1	1840039916	JVNLEPZOMHUMGW-GOSISDBHSA-N	409.345	-0.482	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@@]2(CN(C(=O)CNC(=O)C(F)(F)F)CCO2)C1	1840201039	AQOMOOXSDRHAKJ-MRXNPFEDSA-N	420.388	-0.329	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)c1cc(=O)nc3cccnn13)C2	1841054767	BOWFLUWZNBGYLJ-SREVYHEPSA-N	422.445	-0.235	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCCC12CN(C(=O)CN1CCN(C(C)=O)CC1)C2	1844237206	GWXXPVDWDDEOLB-KRWDZBQOSA-N	406.527	-0.073	30	20	HBED	
N#CCc1ccc(OC[C@H](O)CN2CCN(C(=O)CN3CCOCC3)CC2)cc1	22091371	IJLXISYAADVCNT-LJQANCHMSA-N	402.495	-0.031	30	20	HBED	
CN(C)C(=O)CN1CCN(C(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)CC1	49971053	FVBZLUOJTICJLQ-UHFFFAOYSA-N	412.538	-0.092	30	20	HBED	
COc1cc(OC)cc(C(=O)N2CCN(S(=O)(=O)N3CCO[C@@H](C#N)C3)CC2)c1	409553425	DMFCSQCXHYSWQQ-KRWDZBQOSA-N	424.479	-0.069	30	20	HBED	
CC(C)CN1CCN(C(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)CC1=O	441317175	IGDQNIKXMREAOP-UHFFFAOYSA-N	409.450	0.463	30	20	HBED	
C=C(C)CN1CCC(NC(=O)C(=O)Nc2ccn(CCN3CCOCC3)n2)CC1	446717436	CCDDHRGACGCORT-UHFFFAOYSA-N	404.515	0.311	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CC[C@H](NC(=O)NC)C2)cc1	468071150	MUMUDACXHWABMB-AWEZNQCLSA-N	423.495	-0.039	30	20	HBED	
COC(=O)CN(CC#N)CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	471146812	GQSTTYBREZJWJM-UHFFFAOYSA-N	408.480	-0.341	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3nnnn3CCN(C)C)CC2)o1	510069597	CQIKHNKNSYTZJB-UHFFFAOYSA-N	405.488	-0.156	30	20	HBED	
COCCN(C(=O)CN1CCO[C@H](C#N)C1)c1c(O)nc(=O)n(CC(C)C)c1N	524669086	MUOTZACUVYLKNT-CYBMUJFWSA-N	408.459	-0.609	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1	538479226	MHPFCVCZRXSKST-STQMWFEESA-N	414.509	-0.283	30	20	HBED	
Cn1c(=O)c2cc(C(=O)N3CCN(c4cnccc4C#N)CC3)n(C)c2n(C)c1=O	557746619	BRYQVGXRIUHTBS-UHFFFAOYSA-N	407.434	-0.195	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@@H]2CCCN(c3ccnn3CC)C2=O)C1=O	573961149	CDIUVIVMWASXDI-CABCVRRESA-N	416.482	-0.240	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCN(C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	578831827	BXYXGTQLHCHYCD-CVEARBPZSA-N	405.480	-0.008	30	20	HBED	
Cc1ccc(C(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)cc1S(=O)(=O)NCC#N	608869453	MRYJRQFEPZDHLM-AWEZNQCLSA-N	414.509	-0.049	30	20	HBED	
COC[C@]1(C)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O	733290949	DKTZSOHWMRMWCM-SFHVURJKSA-N	421.479	-0.221	30	20	HBED	
C#CCN1CCN(C(=O)CN2CCN(Cc3nnnn3-c3ccccc3)CC2)CC1	748817346	MTXGFHVZIROOSJ-UHFFFAOYSA-N	408.510	-0.443	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(C[C@@H](O)COc2ccc(NC(C)=O)cc2)CC1	761030358	GSSQCRNDSSHKBB-QGZVFWFLSA-N	410.496	-0.530	30	20	HBED	
CC(C)OCCCNC(=O)[C@@H](C#N)C(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	916873252	UYDXUQPDFLWNOO-ZDUSSCGKSA-N	418.454	-0.536	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1C[C@@H]1COCCO1	1288871210	SDRCHAMLFWSVSV-YNEHKIRRSA-N	400.461	-0.968	30	20	HBED	
Cc1nn(C)c(N2CCN(CC(=O)NC3CCN(S(C)(=O)=O)CC3)CC2)c1C#N	1642750834	KQLDETIEDJCXML-UHFFFAOYSA-N	423.543	-0.738	30	20	HBED	
C=CCNC(=O)NC(C)(C)C(=O)N1C[C@@H](O)[C@H](NC(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)C1	1757019699	GQRNRTFQEDGTIR-ZAJFYCSQSA-N	406.483	-0.639	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779019272	DZVIXWNHSFWKDY-WYCILAGTSA-N	405.499	-0.021	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@]3(CCN(C(=O)[C@@H](O)N4CCOCC4)C3)C2)c1	1779096295	SLZMPNOPPGLQQM-CTNGQTDRSA-N	414.462	-0.348	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H]3CCC(=O)N3)[C@H]2C1	1786673618	JAYKNXWLPDZEFB-QIEWPSKMSA-N	404.467	-0.897	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCOCC3)C[C@@H]21	1786858297	OWDHFVRGFSGCKI-BZSNNMDCSA-N	421.542	-0.420	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3ccncc3=O)C[C@@H]21	1788575029	AQAIWEXCLVJEEW-QAETUUGQSA-N	418.494	-0.204	30	20	HBED	
CC(C)(C)OC(=O)NCC[C@@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CC#N	1795085570	JVBPOUFEDWBBHE-HLPPOEQASA-N	410.471	-0.235	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2)c1cc(O)nc(O)n1	1796356955	SFBILIZXIGONKF-YILNHIKYSA-N	418.454	-0.437	30	20	HBED	
C[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)[C@@H]1SC(=N)NC1=O	1796430473	WNHMCHZFVVALNA-OWSRUXPGSA-N	400.526	-0.303	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCCC[C@@H]1c1cc(NC(=O)CN2C(=O)CNC2=O)n[nH]1	1815594795	GGECGBMZPFYGKE-GXTWGEPZSA-N	416.438	-0.008	30	20	HBED	
CNC(=S)NCCC(=O)N1CCCC[C@@H]1c1cc(NC(=O)C#CC(=O)O)n[nH]1	1822201888	WWDJMYWDZRMSMM-GFCCVEGCSA-N	406.468	-0.026	30	20	HBED	
C[C@H](C(=O)N[C@@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1)N1CCN(C)CC1	1825669447	HGAZSGOPAKHWLG-CHWSQXEVSA-N	419.507	-0.221	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cnc(O)nc4O)C3)C2)C1	1829668303	KBFNALJEBPOVAB-IBGZPJMESA-N	404.423	-0.076	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3nc4ncccn4n3)C2)C1	1830056638	JMVURFBLKNNZIS-LJQANCHMSA-N	413.438	-0.256	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)S)C2)C1	1831328357	GEYKFXZUYZSOHT-XJKCOSOUSA-N	423.557	-0.911	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)COCCOC)C2)C1	1831424083	CRCVQYXHGVESQQ-LPHOPBHVSA-N	400.472	-0.303	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)[C@H](C)n3cnnn3)CC2)CC1	1833469160	WSSJGHBKTWCLNS-HOTGVXAUSA-N	417.514	-0.156	30	20	HBED	
C#CCCCC(=O)N1CCC(N2CCC(NC(=O)CN3CC(=O)NC3=O)CC2)CC1	1833712538	DWGAIFUHMKQWGK-UHFFFAOYSA-N	417.510	-0.087	30	20	HBED	
Cc1cnn(CC(=O)NC2CCN(C3CCN(C(=O)C#CC(=O)O)CC3)CC2)c1	1834894967	LBKLOXHJGOUNPR-UHFFFAOYSA-N	401.467	-0.149	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)no3)C2)C1	1835678019	UWMBQMKNDNULMV-LJQANCHMSA-N	421.454	-0.268	30	20	HBED	
Cn1ccc(CC(=O)N2CCO[C@]3(COCCN(C(=O)c4cc(C#N)c[nH]4)C3)C2)n1	1836061881	CMLOVOYDDIEXBJ-HXUWFJFHSA-N	412.450	-0.067	30	20	HBED	
CC(=O)NCCC(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837447365	ZQEWXWUFWOASKJ-BOURKTIISA-N	423.514	-0.559	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cncnc3C)CCO2)C1	1838089187	URSBAAPSHXNMOX-OXJNMPFZSA-N	402.451	-0.107	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc(O)[nH]3)C2)C1	1839227738	XLFUAXSCYYOTPL-ACJLOTCBSA-N	409.443	-0.014	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)n3cnnn3)CCO2)C1	1840479173	OKCGCXOGEKYEGN-DAYGRLMNSA-N	423.474	-0.509	30	20	HBED	
O=C(O)C#CC(=O)N1CC2(CCCN2C(=O)CCN2C(=O)c3ccccc3C2=O)C1	1841911336	WVHSQLGBJPWMND-UHFFFAOYSA-N	409.398	-0.036	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)COc3ccc(F)cc3)CC2)CCO1	409567693	ROHSUSIMBMGTBN-MRXNPFEDSA-N	412.443	-0.182	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccccc3)CC2)CCO1	409587685	XBEOYLDRDFPQCO-HNNXBMFYSA-N	414.509	-0.148	30	20	HBED	
COc1cc(C#N)ccc1OCCN1CCn2c(nn(CC(=O)N(C)C)c2=O)C1	467303862	HCBZCLNJRKORRU-UHFFFAOYSA-N	400.439	-0.092	30	20	HBED	
CCn1c(=C(C#N)C(=O)N2CCS(=O)(=O)CC2)sc(=Cc2ccccc2)c1=O	488119094	ODMGEYPELVRLKP-UHFFFAOYSA-N	417.512	-0.310	30	20	HBED	
CCCN(CC(=O)NC)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	515508553	GSNNXALYCUBOMA-UHFFFAOYSA-N	421.523	-0.151	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H]2CCN(CC(F)(F)F)C2)CC1	551284133	IHPYZPIHKILMOX-CQSZACIVSA-N	419.448	-0.567	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)NCCCN1CCCCCC1=O	585689098	YUJLVQOIUJZEQU-UHFFFAOYSA-N	403.487	0.163	30	20	HBED	
COCC(=O)N1CCN(C(=O)C(=O)NC2CCN(c3ccc(C#N)cn3)CC2)CC1	587641780	VRKZVKUZDVDNTN-UHFFFAOYSA-N	414.466	-0.645	30	20	HBED	
CNC(=O)[C@]1(C)CCN(C(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	588869915	AHLNMHJLZLACSO-HRAATJIYSA-N	411.462	-0.240	30	20	HBED	
C[C@@H]1CN(C(=O)Cn2cc(NC(=O)C(=O)N3CC[C@@](F)(C#N)C3)cn2)C[C@@H](C)O1	615633886	ZRNLZAMHHDUBHE-SNUQEOBHSA-N	406.418	-0.078	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)N2CCC[C@H](C(=O)OCC)C2)C1=O	726042593	KXLKKFCSHQACGR-LBPRGKRZSA-N	409.395	-0.692	30	20	HBED	
N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)s1	749349469	HXYBBMRVZURSBQ-GFCCVEGCSA-N	403.507	-0.106	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NCCCOC)sc(=Cc2ccn(C)c2)c1=O	763461033	QDRQQMBUPLOMRI-UHFFFAOYSA-N	418.519	-0.059	30	20	HBED	
CCOC(=O)CON=C(C(=O)NC[C@H]1CCC[C@@]12NC(=O)NC2=O)c1cc[nH]n1	772329889	LKEOPKWPKUATIZ-BMLIUANNSA-N	406.399	-0.812	30	20	HBED	
COC(=O)N1CCC[C@@H](NC(=O)C(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)C1	804016054	JGRCDONFDIOHRU-CQSZACIVSA-N	417.470	-0.404	30	20	HBED	
C#CCNc1nc(NC[C@@H]2CN(C)CCN2C)nc(NC[C@@H]2CN(C)CCN2C)n1	804446335	DQETYEONTSGPSP-IAGOWNOFSA-N	416.578	-0.768	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCC[C@H]2C(N)=O)cc1	811833141	OFPAAMXADKMQEM-HNNXBMFYSA-N	407.448	-0.379	30	20	HBED	
CCNC(=S)NCC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782015208	BMJXFCZEODAELZ-FZKQIMNGSA-N	410.496	-0.928	30	20	HBED	
C=CC[C@H](C)C(=O)N1CC[C@@]2(CN(C(=O)CN3CCS(=O)(=O)CC3)CCO2)C1	1783106557	DKZJEOFZUMXZLQ-QFBILLFUSA-N	413.540	-0.241	30	20	HBED	
CS(=O)(=O)c1cncc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CCC#N)C3)c1	1794318809	AKCCJONRDYHYNH-XOIINTDNSA-N	406.464	-0.008	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1CC(O)C1)CCO2	1830573989	UFOUQSNHHHSWDB-LYZRGIHZSA-N	407.467	-0.928	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3nccn3)CCO2)C1	1839237291	ZXLHRGCXNZZNSY-HNAYVOBHSA-N	407.471	-0.692	30	20	HBED	
CC(C)c1cc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)no1	1840041339	HINHSLAUTPKCEN-IBGZPJMESA-N	405.407	-0.044	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCc3cnccn3)CCO2)C1	1840455848	LSGRFTDCGLAKRQ-LAUBAEHRSA-N	416.478	-0.096	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)CNC(=O)c1cccnc1)C2	1841054035	FBFGNUSIZBXJSS-SREVYHEPSA-N	411.462	-0.127	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC(C(=O)NCCCO)CC1	427371574	AFSRBADJNIRHBW-AWEZNQCLSA-N	422.507	-0.038	30	20	HBED	
COCCCN(CCO)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	446067034	AXPFRXMNQFCZMZ-UHFFFAOYSA-N	424.523	-0.278	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)NCCCN1CCC[C@@H]1C(N)=O	464951842	SOLMKMMIBDYQFZ-GDBMZVCRSA-N	400.487	-0.092	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(CNC(C)=O)cc2)CC1	491100138	HSGJZKLEAUAQEA-UHFFFAOYSA-N	401.467	-0.292	30	20	HBED	
N#C[C@H]1CN(C(=O)C(=O)Nc2cccc(C(N)=O)n2)C[C@@]12C(=O)Nc1ccccc12	504640040	XWUNEGNTPNINBQ-PRWKNARSSA-N	404.386	-0.009	30	20	HBED	
Cn1cc(S(=O)(=O)NCC(=O)N2CCN(Cc3ccccc3)[C@H](C#N)C2)cn1	511806935	KZBYBMHIAWBJLQ-MRXNPFEDSA-N	402.480	-0.065	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(CC(=O)NC(C)C)CC3)CC2)o1	513512666	KWBZDOKYZKVHTK-UHFFFAOYSA-N	417.514	-0.355	30	20	HBED	
CC(C)n1cc(C#N)c(NC(=O)C(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)n1	539133876	ZRPYCTXRKFFRSC-UHFFFAOYSA-N	415.454	-0.433	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	590421420	ZTUHTVUTDYJSGI-CYBMUJFWSA-N	414.509	-0.281	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1	603472207	WOVQLGYIRKCHLO-UHFFFAOYSA-N	408.461	-0.200	30	20	HBED	
N#Cc1cccc(CS(=O)(=O)NC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)c1	744089366	UGLKGUKHQSPBRY-RRCSTGOVSA-N	403.416	-0.333	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CCSC	751832645	ZPLZFQICPNXQTG-UHFFFAOYSA-N	421.548	-0.338	30	20	HBED	
C=CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)NCCOC)c[nH]1	764032397	JAKTYZYYJHVZFH-SNVBAGLBSA-N	402.429	-0.504	30	20	HBED	
CN(C)S(=O)(=O)CCCS(=O)(=O)N[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N	774915264	ZXMUXXSPTOWBBB-OLZOCXBDSA-N	424.545	-0.054	30	20	HBED	
Cc1cccc(CNC(=O)[C@H](C#N)C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1	786548401	LHETZDCYFCCWRB-CQSZACIVSA-N	408.418	-0.233	30	20	HBED	
CC1CCC2(CC1)NC(=O)N(NC(=O)COC(=O)[C@@H](C)n1cnc(C#N)n1)C2=O	798745376	RZYBGHDOQZGPSC-VVHFOWEKSA-N	403.399	-0.214	30	20	HBED	
C[C@@H](C(=O)NS(=O)(=O)CCCN1C(=O)c2ccccc2C1=O)n1cnc(C#N)n1	798844788	DMMJQSBJSMOGPM-NSHDSACASA-N	416.419	-0.157	30	20	HBED	
N#Cc1ccc(N2C(=O)N[C@@H](CCC(=O)NCCN3CCCS3(=O)=O)C2=O)cc1	1116063177	BACGOCIZDYXLSD-HNNXBMFYSA-N	419.463	-0.085	30	20	HBED	
C[C@@H](CC(=O)NN1CCS(=O)(=O)CC1)/N=C1/NS(=O)(=O)c2ccccc21	1641704146	OSSMIUSNLREGHT-NSHDSACASA-N	400.482	-0.735	30	20	HBED	
CN1CCCn2nc(C(=O)N3CCO[C@]4(CCN(C(=O)C#CC(=O)O)C4)C3)cc2C1	1783566654	XUSRYDFETARINY-FQEVSTJZSA-N	415.450	-0.750	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@](C)(O)CC(=O)O)C[C@@H]21	1784481404	PLIGAFRCYBRNMC-HYUNPYRHSA-N	410.467	-0.380	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cn3ccnn3)[C@H]2C1	1787119219	QZGDCKHPSSXYHN-JYJNAYRXSA-N	403.487	-0.460	30	20	HBED	
C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CCc4nc(O)nc(O)c4C3)C[C@@H]21	1790788913	RDSWLWXPXICKPV-DUPGQFARSA-N	400.435	-0.394	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCC(=O)N1)C2	1797811325	KSVYLWZVCNCTPQ-QQOFMQTNSA-N	408.455	-0.616	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)ON=C(C)C)C2	1797969118	YQNOYBMQERBFIA-FMPTWSOUSA-N	412.487	-0.472	30	20	HBED	
C[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)[C@@H]1SC(=N)NC1=O)C2	1800986170	YNJXSOKTGLOHFR-OWSRUXPGSA-N	400.526	-0.303	30	20	HBED	
O=C(O)C#CC(=O)NC[C@H]1CCN(C(=O)c2cccc(=O)n2O)[C@@H]1c1cccnc1	1812873598	CTWUBIGPDKTNSY-AUUYWEPGSA-N	410.386	-0.112	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ocnc3C)C2)C1	1829764611	PZOSPJBBDSRQTK-FBQMEGEOSA-N	418.450	-0.089	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)C[C@@](C)(O)CC(=O)O)C2)C1	1830064468	LUWQGTRHCWRVIB-MOPGFXCFSA-N	411.455	-0.392	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3cnc[nH]3)C2)C1	1831387523	QLGAILRYSAEUIO-OXQOHEQNSA-N	404.467	-0.163	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)CS(C)(=O)=O)CCO2	1831462990	BHGPHIFGTIRKOR-APWZRJJASA-N	414.524	-0.073	30	20	HBED	
C=CCC(CC=C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](N)CCC(N)=O)CCO2	1835557607	MWASWVJXKHCUSY-LAUBAEHRSA-N	422.526	-0.196	30	20	HBED	
C=CCC(CC=C)C(=O)N1CCOC[C@]2(CN(C(=O)CC[C@H](N)C(N)=O)CCO2)C1	1835735656	KCUAPBRZOVQYKQ-UWJYYQICSA-N	422.526	-0.196	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CCO[C@@]2(COCCN(C(=O)c3nc[nH]n3)C2)C1	1837489928	ZXOIXEQOWLMYTF-FQEVSTJZSA-N	417.466	-0.427	30	20	HBED	
C[C@H](Cn1cncn1)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1837640902	BSQSUEWQBVSEEG-BEFAXECRSA-N	402.455	-0.326	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CCOC[C@]2(C1)CN(C(=O)COCCO)CCO2	1839195032	WUTJKPNWNOGTPZ-NRFANRHFSA-N	424.494	-0.850	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3C[C@H](O)CN3)C2)C1	1839889634	GKNLEMFEFBNMMC-GRDNDAEWSA-N	403.426	-0.623	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)CNc3ccc(F)cc3)C2)C1	1840041603	XAWAVMNCIYYMMY-FQEVSTJZSA-N	419.409	-0.218	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](O)NC(=O)OCC)C2)C1	1840168295	GAVYRRVMJQMEGC-VQIMIIECSA-N	411.455	-0.689	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NCc2ccccc2OCCN2CCOCC2)CCO1	409591245	JRHNMNQMESKDAU-KRWDZBQOSA-N	410.496	-0.044	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)Nc2cnn(-c3ncccc3C#N)c2)n(C)c1=O	461325299	UWDWRYDNYDATIQ-UHFFFAOYSA-N	405.378	-0.475	30	20	HBED	
N#Cc1ccc(Cn2cnc(NC(=O)C(=O)N3CCC[C@]4(CNC(=O)C4)C3)n2)cc1	467971982	WMIYIVQEKGGCFQ-FQEVSTJZSA-N	407.434	0.265	30	20	HBED	
C=CCn1c(-c2ccccn2)nnc1S(=O)(=O)CC(=O)N1CCN(C(C)=O)CC1	507553784	QJCGRGIRPNOZEB-UHFFFAOYSA-N	418.479	-0.010	30	20	HBED	
CNC(=O)N[C@@H]1CCN(C(=O)C(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)C1	521103033	TVYMSNQVVPQIOU-GDBMZVCRSA-N	412.450	-0.300	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(C(=O)NCCC(=O)OC)cc2)C1=O	523002554	NVEPZYWESBHIFX-UHFFFAOYSA-N	416.390	-0.105	30	20	HBED	
Cc1nn(-c2ccc(C#N)cc2)c(NC(=O)C(=O)NCCN2C(=O)CNC2=O)c1C	536418361	ADELVYHTOAMPFV-UHFFFAOYSA-N	409.406	-0.033	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NCc2ccnc(N3CCOCC3)c2)C1=O	550501636	XFSIRHFYVIOVDN-INIZCTEOSA-N	401.467	-0.220	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)NCc1ccnc(-n2cccn2)c1	559703284	QNSXBYYOJAYBQU-UHFFFAOYSA-N	407.438	0.152	30	20	HBED	
CCN1CCN(C(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)[C@@H](C)C1=O	564071544	ZHXRHHFCJRWELE-YOEHRIQHSA-N	411.462	-0.145	30	20	HBED	
CN1C(=O)N[C@@]2(CCC[C@H]2CNC(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1=O	589440136	LKBKVDCVIHXYLH-SCLBCKFNSA-N	419.463	-0.327	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)N2CCC[C@@H](C(=O)OCC)C2)C1=O	726042592	KXLKKFCSHQACGR-GFCCVEGCSA-N	409.395	-0.692	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1	728573321	NUVQWXJRRVNOGQ-UHFFFAOYSA-N	421.523	-0.758	30	20	HBED	
COc1cc2c(cc1C=c1sc(=C(C#N)C#N)n(CC(=O)N(C)C)c1=O)OCO2	758951619	OLADQGYTYTUKIO-UHFFFAOYSA-N	412.427	-0.238	30	20	HBED	
NC(=O)CS(=O)(=O)NC(=O)CCCCC/N=C1/NS(=O)(=O)c2ccccc21	766928502	RYUYOZVTEBQGFQ-UHFFFAOYSA-N	416.481	-0.783	30	20	HBED	
CCCN1C(=O)C(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c2ccccc21	771896854	JURYUELGSMSHPC-UHFFFAOYSA-N	405.436	-0.477	30	20	HBED	
CCOC(=O)CON=C(C(=O)NCc1ccc(S(N)(=O)=O)c(C)c1)c1cc[nH]n1	773749893	ISBAEROKCPAZGA-UHFFFAOYSA-N	423.451	-0.034	30	20	HBED	
C=C(C)Cn1c(C)nnc1N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	802560651	HVJWMFGSKKQZEX-AWEZNQCLSA-N	403.530	-0.198	30	20	HBED	
N#C[C@]1(F)CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCCn2cc(CO)nn2)C1	1505316797	YBTFRDWYIWNBPP-SUMWQHHRSA-N	403.422	-0.155	30	20	HBED	
CCc1nn(CC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c(=O)c(C#N)c1CC	1640915523	QJYVHWFTFVXLCG-CQSZACIVSA-N	421.523	-0.429	30	20	HBED	
CN(CCN(C)S(=O)(=O)N1CCO[C@H](C#N)C1)c1ccc(S(N)(=O)=O)cc1	1669430707	NBQKWGRXIAAVOP-CQSZACIVSA-N	417.513	-0.829	30	20	HBED	
C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C2CCN(S(C)(=O)=O)CC2)C1	1778757769	AGMXILIVJVIFOM-VQIMIIECSA-N	411.524	-0.195	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782010388	LKCOHHQNTLSALP-IQUTYRLHSA-N	408.455	-0.704	30	20	HBED	
C[C@@H](S)C(=O)N1CC[C@]2(CN(C(=O)C3CCN(S(C)(=O)=O)CC3)CCO2)C1	1783892330	AIIGDFOVGFEDRY-CXAGYDPISA-N	419.569	-0.194	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC3CC3)[C@H]2C1	1784385577	UJYORXDTEJDOQW-VJANTYMQSA-N	420.462	-0.126	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C[C@@H]4NC(=O)NC4=O)[C@H]3C2)c1	1785153443	XESVZANKIVRCCL-ABHRYQDASA-N	414.422	-0.922	30	20	HBED	
C=CCOCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CC(=O)NC1=O	1793829888	NDXHSFZJDLOZCN-ZSBFGKGUSA-N	408.455	-0.889	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCCS1(=O)=O)C2	1797711339	SCXWLXXRVRGZRE-NPJQDHAYSA-N	414.524	-0.274	30	20	HBED	
CCS(=O)(=O)CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C/N=C/c1ccco1	1797837376	WNSVDJXJCMXSIJ-VJDUQAHASA-N	411.480	-0.277	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H](O)N1CCOCC1	1798486730	GAEQBQCGASDMDN-YYIAUSFCSA-N	407.515	-0.443	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)ON=C(C)C	1799394457	HJLYMSPAQDOEJA-XYFZXANASA-N	414.459	-0.559	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830057690	KLIKNVSDPKBRJY-SCLBCKFNSA-N	412.443	-0.943	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NC(C)=O)CCO2	1831466516	PQKQEWGATBZHJQ-FOIQADDNSA-N	411.499	-0.051	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnc(C)nc3)CCO2)C1	1833808442	OWYAVYDWGUFNFD-FOIQADDNSA-N	402.451	-0.107	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C)n(C)n3)CCO2)C1	1834115601	WSRZUEAHHHTDAU-OXJNMPFZSA-N	404.467	-0.163	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)COCc1ccccc1)CCO2	1835370433	YJFAIPPECCKRNT-NRFANRHFSA-N	416.430	-0.252	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1nccc3[nH]ccc13)CCO2	1836447908	HZVIZPHTTHCTSX-FQEVSTJZSA-N	412.402	-0.279	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)N3C[C@@H]4C[C@H]4C3)CCO2)C1	1837277799	AFRZXFHRAXNHFR-KKXBDNRESA-N	419.522	-0.179	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(=O)ccn3C)CCO2)C1	1838529050	IWLIKYBFWPCMLI-IERDGZPVSA-N	417.462	-0.506	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(CC#N)cc3)C2)C1	1839164872	XJTURVABZIWPLU-IIBYNOLFSA-N	414.462	-0.043	30	20	HBED	
CNC(=O)CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc(CC#N)cc1)CCO2	1839361291	AZTRXYOKNYWYST-OAQYLSRUSA-N	414.462	-0.041	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@]2(COCCN(C(=O)C[C@H](NC)C(=O)O)C2)C1	1839887747	ORRATHUYVJQLCL-GUYCJALGSA-N	419.425	-0.283	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc4nn[nH]c4c3)C2)C1	1840044339	DMTYJIHGSTYEAG-LJQANCHMSA-N	413.390	-0.884	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](O)N3CCOCC3)C2)C1	1840293582	KEHLBZRTULOKHH-PZJWPPBQSA-N	423.510	-0.713	30	20	HBED	
COC(=O)NCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccc(C#N)c3)C2)C1	1840321376	YTQMTCDQMIKOLM-FQEVSTJZSA-N	416.434	-0.016	30	20	HBED	
O=C1NC(=O)[C@@H](CC(=O)N2CCCC23CN(C(=O)/C=N/O[C@@H]2CCCCO2)C3)N1	1841960365	UMEGKKPRZGRFHU-OTZDHQQFSA-N	407.427	-0.683	30	20	HBED	
C[C@@H](NS(C)(=O)=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	47827702	HMMXUKOLTAQYGA-GFCCVEGCSA-N	400.482	-0.671	30	20	HBED	
CCN(C[C@@H](C)C#N)C(=O)CN1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1	52716626	DYFWNEVWRSHQNQ-ZDUSSCGKSA-N	411.484	-0.307	30	20	HBED	
C[C@H](CC#N)NC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	429647538	QQZAVDJNNKKGIF-DGCLKSJQSA-N	410.452	-0.211	30	20	HBED	
CN(CC(=O)N1CCC[C@]2(C1)NC(=O)NC2=O)S(=O)(=O)c1ccc(C#N)cc1	447760194	YIFCNGJQUYMDBP-QGZVFWFLSA-N	405.436	-0.621	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	465132937	TVPLFGRTQRBNPE-GFCCVEGCSA-N	420.433	-0.355	30	20	HBED	
CCCCn1c(N)c(N(CCOC)C(=O)CN2CCOC[C@H]2C#N)c(O)nc1=O	471227889	UGTOZVVJTHVIRE-CYBMUJFWSA-N	408.459	-0.465	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cc(C(=O)NC)ccc2OC)CC1	491196855	CHUSPOLSGCJDNM-UHFFFAOYSA-N	417.466	-0.560	30	20	HBED	
C=CC[C@H](CO)CNC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	539271307	YSJHMWUJDWOUDL-AWEZNQCLSA-N	411.480	-0.053	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NCCn2cncn2)c1	737289406	IYZFAVPHOSOVRL-PXLXIMEGSA-N	419.467	-0.154	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccccn2)c1=O	916200133	UYBHYYRYCTYSDO-UHFFFAOYSA-N	400.460	-0.687	30	20	HBED	
O=C(COCCO)NC[C@@]12CCCO[C@@H]1CCN(C(=O)/C=N/N1CCCCC1)C2	1780764877	FCSJISMDCOLMTK-ALQCXSEESA-N	410.515	-0.019	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1CC[C@]2(CN(C(=O)/C=N/O[C@H]3CCCCO3)CCO2)C1	1781366927	UIIKPEJFCLSQGM-VDQRSBIWSA-N	422.482	-0.034	30	20	HBED	
C=CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](O)N3CCOCC3)C[C@@H]21	1784504211	NYYALSXIEBOAIL-QSUVVDIXSA-N	411.499	-0.792	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cnn(-c4cccnc4)c3)[C@H]2C1	1785731985	SRCWKXVRZVYBLL-WBAXXEDZSA-N	423.429	-0.051	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CS(C)(=O)=O)[C@H]2C1	1786648593	LWBOAFDRRZNGNJ-KKUMJFAQSA-N	416.496	-0.480	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3ccnn3)C[C@@H]21	1786857724	ANFGKFKVZOWJPX-JYJNAYRXSA-N	403.487	-0.460	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)c4nccnc4C(N)=O)[C@H]3C2)c1	1789092489	CPGJXRWQERWPEU-YDHLFZDLSA-N	423.433	-0.318	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1CC1)C2	1796299328	YUFCUMNRDGCKEY-DFGXFYAUSA-N	421.494	-0.125	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1ccccc1=O)C2	1797740972	LIAFQFKESSCUEC-YRIZPTOHSA-N	415.494	-0.090	30	20	HBED	
CC(C)(C)OC(=O)N1CC[C@H]1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800774215	SUPFJNBOMWJEOW-LOUJCGABSA-N	421.450	-0.327	30	20	HBED	
CN[C@H](CC(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1)C(=O)O	1807208157	BXMYDMOGXCGINZ-LBTNJELSSA-N	402.407	-0.762	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(O)nn3)C2)C1	1831391389	OPZVQGJITOIMTD-IFXJQAMLSA-N	404.423	-0.710	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)CC(N)=O)CCO2	1831599113	XZKUTIZCDFGNOK-UZLBHIALSA-N	411.499	-0.063	30	20	HBED	
C[C@@H](CC(N)=O)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1831603658	VKXXYSPNESWIBB-MGPUTAFESA-N	423.514	-0.764	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)COc3cccnc3)CCO2)C1	1832671882	DCWSHUIGQOJUMT-DYESRHJHSA-N	417.462	-0.045	30	20	HBED	
N#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cccnc1C(N)=O)CCO2	1833307544	GQBMRLKSLNNLAI-LJQANCHMSA-N	401.423	-0.446	30	20	HBED	
Cn1cnc(C(=O)N2CCO[C@@]3(COCCN(C(=O)/C=N/N4CCCCC4)C3)C2)n1	1833881397	VJKACBYRUPSCRE-GWJWUGQSSA-N	419.486	-0.643	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccnc3)CCO2)C1	1834384696	AXAOXCPRRSZWLD-OXQOHEQNSA-N	406.483	-0.087	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)c3cnc(O)nc3O)CC2)CC1	1835070927	CQZTZOQRJVUJOJ-UHFFFAOYSA-N	417.422	-0.839	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1837401297	XWFHOPIGCSFMNV-YWZLYKJASA-N	420.466	-0.587	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCn3cncn3)C2)C1	1837403679	YCWUKLQTWKAPTQ-UZLBHIALSA-N	421.498	-0.302	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)COCCO)C3)C2)cc1	1838952868	KRVQKTLMMGGECK-HXUWFJFHSA-N	403.435	-0.363	30	20	HBED	
C[C@H](Cc1ccncc1)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1839661196	PLWDUZNXRDJDGS-IERDGZPVSA-N	415.446	-0.195	30	20	HBED	
N#Cc1cccnc1-n1cc(NC(=O)C(=O)N2CCN(c3nc(N)ns3)CC2)cn1	460818186	PVYWHWFOGSDZFQ-UHFFFAOYSA-N	424.450	-0.140	30	20	HBED	
N#Cc1ccnc(N2CCN(C(=O)[C@@H]3CC(=O)N([C@@H]4CCS(=O)(=O)C4)C3)CC2)c1	506502204	JQWAVYXYSVOAPN-HZPDHXFCSA-N	417.491	-0.363	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)CNS(=O)(=O)c1c[nH]c2ncccc12	520465671	RHMOLKIOBMVCFH-UHFFFAOYSA-N	420.495	-0.084	30	20	HBED	
CN(C)CCCN(CCC#N)C(=O)Cn1c(=O)oc2cc(S(N)(=O)=O)ccc21	560637110	UOBHNHKZURVCHN-UHFFFAOYSA-N	409.468	-0.064	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)Nc2nc(CC(=O)OCC)cs2)CC1	728570797	MYPPHLJFSICETR-UHFFFAOYSA-N	407.496	-0.446	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2c(C)nn(C)c2C)c1=O	758058600	MXOFSKGWDYFSDA-UHFFFAOYSA-N	411.487	-0.745	30	20	HBED	
CN(C)S(=O)(=O)CCCS(=O)(=O)N[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C#N	774915270	ZXMUXXSPTOWBBB-STQMWFEESA-N	424.545	-0.054	30	20	HBED	
C=CC[C@@H](NC(=O)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1ccncc1	805808210	RTVDFRQGGJKIGU-GOSISDBHSA-N	415.494	-0.182	30	20	HBED	
N#Cc1ccc(F)c(CNC(=O)C(=O)NCCNS(=O)(=O)Cc2ccon2)c1	809012139	UTGAZFSLSRNQAA-UHFFFAOYSA-N	409.399	-0.463	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(-c2nc(-c3cn(CCO)c(=O)nc3O)no2)cc1	904861995	WDLIDIDXSQFGHI-UHFFFAOYSA-N	417.403	-0.430	30	20	HBED	
N#CCCN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)CC1	1471237260	MHXBQYRTXNXCKM-UHFFFAOYSA-N	405.480	-0.521	30	20	HBED	
Cc1cc(C)n(Cc2nnc(N3CCO[C@@H](C#N)C3)n2CCNS(C)(=O)=O)n1	1726141676	SRUXMCXJFYUEHJ-AWEZNQCLSA-N	408.488	-0.582	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)Cn1cnnn1)C2	1779332359	HECXVCMMYLBQGC-SPYBWZPUSA-N	406.487	-0.240	30	20	HBED	
CN1CCN(CCC(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)C#CC(=O)O)C2)CC1	1782010803	YEUAIDAUJAHMJO-DYESRHJHSA-N	420.510	-0.774	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC[C@]4(CN(C(=O)COCCO)CCO4)C3)c2c1	1782199502	PZPLOGDROPBFKU-FQEVSTJZSA-N	413.434	-0.113	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ccc[n+]([O-])c3)C[C@@H]21	1783529221	HOVICPZLZKAJGS-SKNOTLCPSA-N	414.462	-0.228	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C3(C#N)CCC3)[C@H]2C1	1792140732	AQSDZYBPBRFBIK-NXOAAHMSSA-N	406.483	-0.189	30	20	HBED	
N#CCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1n[nH]c3c1CS(=O)(=O)C3)C2	1795418909	NRSHCHODYBZSPG-QHBPRCKVSA-N	407.452	-0.655	30	20	HBED	
N#Cc1cccc(CCC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)Cn2cnnn2)c1	1795854155	MJLHKSDISWQDHT-XEMDLRDOSA-N	409.450	-0.233	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@@](C)(O)CC(=O)O)C2	1797709382	CYIVARKZVGDWMB-KJUPFNPJSA-N	412.483	-0.235	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](COC(C)=O)OC(C)=O	1797787009	UCHRFJBGBSZKOI-UWLPGLTFSA-N	424.450	-0.891	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)[C@H](O)N1CCOCC1)C2	1800108125	MELVUENUZDODOY-QOIOWGMHSA-N	409.483	-0.215	30	20	HBED	
O=C(Cn1cccc([N+](=O)[O-])c1=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1CC1)C2	1800281506	QSEWIAFYVDYJLI-CCWDJLKJSA-N	414.418	-0.241	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@H]1c1cc(NC(=O)C[C@H]2NC(=O)NC2=O)n[nH]1	1815772162	JGXSMGYICZDXHY-MNOVXSKESA-N	402.367	-0.912	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CNC(=O)N(C)C)CCO2)C1	1830038501	JPRCONNSSSBMAX-DNVCBOLYSA-N	412.487	-0.695	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCOCC3)C2)C1	1831424261	GFEFQICGFIZNDO-YLJYHZDGSA-N	411.499	-0.634	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCC(=O)NC3)C2)C1	1832448176	QYNRVVLFXYFTGL-KXBFYZLASA-N	411.524	-0.112	30	20	HBED	
Cc1nc(CC(=O)N2CCO[C@]3(COCCN(C(=O)c4cc(C#N)c[nH]4)C3)C2)no1	1832930318	BNFMVSKDGQBSAP-LJQANCHMSA-N	414.422	-0.110	30	20	HBED	
N#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc3n(n1)CCNC3=O)CCO2	1834559273	DZMMTFORMOVEIC-IBGZPJMESA-N	416.438	-1.000	30	20	HBED	
CN(C)CC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1834940660	IDPCVAUBXQHEKT-OAQYLSRUSA-N	407.511	-0.297	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)C3CC(=O)C3)C2)C1	1835680271	GIRNMRDLHNPNTR-FQEVSTJZSA-N	406.483	-0.296	30	20	HBED	
C=CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(=O)n3[nH]cnc3n1)CCO2	1835925906	OALOSDHXUALUQF-SFHVURJKSA-N	402.411	-0.936	30	20	HBED	
CC(=O)O[C@@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)C(C)C	1837223860	DOSMCCSSNIRSRM-IEBWSBKVSA-N	410.423	-0.882	30	20	HBED	
O=C1CC(C(=O)N2CCOC[C@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)C1	1837446894	KCOLYOAERWDRSQ-JLDPKJTDSA-N	406.483	-0.106	30	20	HBED	
CNC(=O)CC(=O)N1CCOC[C@@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837560263	UMJGNYDOPQPRIP-JNQCIGHESA-N	406.439	-0.709	30	20	HBED	
CCOc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)nn1	1840043162	HDQXUZMGEGLLDV-IBGZPJMESA-N	418.406	-0.967	30	20	HBED	
Cn1nc2c(c1C(=O)N1CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C1)CCC2	1840044758	VUVNEVITNKYNGM-FQEVSTJZSA-N	416.434	-0.933	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC2(CCCN2C(=O)c2cc(=O)n3[nH]nnc3n2)C1	1843234927	HCCZPOKNEAARHJ-LBPRGKRZSA-N	401.427	-0.797	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NCCc2ccccc2OC)c1=O	7291256	YWEQCULCHBLPJE-UHFFFAOYSA-N	400.435	-0.089	30	20	HBED	
N#CCn1c(CN2CCN(C(=O)CN3CCOCC3)CC2)nc2ccccc2c1=O	14324883	GLUBTHWHOSOGPC-UHFFFAOYSA-N	410.478	-0.104	30	20	HBED	
N#Cc1c(F)cccc1N1CCN(CC(=O)NC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	30967967	TUXHXATVPGIEAT-CYBMUJFWSA-N	423.470	-0.168	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccc(-c3nncn3C)c2)CC1	491227187	ZWAGGSCTNDVPBV-UHFFFAOYSA-N	411.466	-0.133	30	20	HBED	
N#CCNC(=O)CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	553308730	PZWSBAGQGFESLS-LBPRGKRZSA-N	409.424	-0.249	30	20	HBED	
CC(C)NS(=O)(=O)[C@@H]1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1	580606234	NUFCKWYCVZOBCS-OAHLLOKOSA-N	414.509	-0.235	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)C3(C#N)CCOCC3)CC2)C[C@@H](C)O1	609451924	WKBBNGISCMCMMH-GASCZTMLSA-N	400.501	-0.195	30	20	HBED	
C=C(C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)N(C)C)CC1	670194667	QTONMRTZJGZDTE-AWEZNQCLSA-N	413.548	-0.325	30	20	HBED	
CNC(=O)C[C@H]1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N(CCOC)C1=O	726402582	GVUYRLZDDVTOFC-KMJMQOOCSA-N	414.509	-0.084	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CNC(=O)c2ccc(OC)c([N+](=O)[O-])c2)CC1	728608917	XFEHQNFLEQUNDF-UHFFFAOYSA-N	417.422	-0.773	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)CCN2CCN(C(=O)[C@@H]3CCCO3)CC2)CC1	732065246	WZRAIDNZQQEPRE-SFHVURJKSA-N	404.511	-0.312	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCn3c(nnc3C(F)(F)F)C2)c1=O	739887582	UYBUVSLUUCEXNM-UHFFFAOYSA-N	413.360	-0.373	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)C(=O)Nc2ccc(C)c(S(=O)(=O)NC)c2)CC1	747993422	LBYRGWQKVSECJZ-UHFFFAOYSA-N	420.491	-0.170	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCc1cc(=O)n(C)c(=O)n1C	767680578	RNIGQVLDSIRFFK-NSHDSACASA-N	406.420	-0.634	30	20	HBED	
COCCNC(=O)[C@H](C#N)C(=O)CN1C(=O)N[C@@](C)(c2ccccc2OC)C1=O	771581926	HSCVEEIJSXFMPF-BLVKFPJESA-N	402.407	-0.066	30	20	HBED	
C=Cn1cc(C=c2sc(=C(C#N)C(=O)[C@H]3CCCOC3)n(CC(N)=O)c2=O)cn1	1322454496	CUXISVJTDDKPNJ-ZDUSSCGKSA-N	413.459	-0.809	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)N1CC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1779178072	ZVWAGWYFNFMEEG-XOBRGWDASA-N	412.450	-0.271	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@H](O)N2CCOCC2)C1	1779412440	YVRGMJXSLPUGGA-KJNZLNQQSA-N	423.510	-0.811	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CC(=O)NC1=O)C2	1797645231	XWKRBGMLEZPNEV-BASYENTBSA-N	404.467	-0.104	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)C(C)(C)NCCC#N)C2	1798264774	DCEPRZWBLMELFA-LXTVHRRPSA-N	409.487	-0.029	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCCC[C@H]1C1CCN(C(=O)CN(CCO)CCO)CC1	1824494321	URJOKPHFNOUWFP-QUCCMNQESA-N	423.554	-0.069	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)C(O)O)CCO3)c1Cl	1830396662	SWSBPVUQJFSUSY-SFHVURJKSA-N	409.826	-0.408	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](CC)NC(N)=O)C2)C1	1831424977	PVKAXMLNRLFOPX-SPYBWZPUSA-N	412.487	-0.519	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@H]1C1CCN(C(=O)CNCP(=O)(O)O)CC1	1831668807	BQZOVTFDYIPUCN-AWEZNQCLSA-N	415.383	-0.581	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccnc(Cl)c1)CCO2	1834186030	RKNZJVSVCLSNOF-SFHVURJKSA-N	407.810	-0.107	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)n3ccnn3)CCO2)C1	1839705326	DCEHLDNZOPDZFQ-FCEWJHQRSA-N	405.455	-0.666	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cn4nc(C)sc4n3)C2)C1	1839806176	FCWBTGMOCZTPJF-GOSISDBHSA-N	403.464	-0.269	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)NC(C)=O)CCO2	1839873814	JNTPBFKRWNWACQ-JXFKEZNVSA-N	411.499	-0.050	30	20	HBED	
COc1cccc(CC(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840041523	RTCFKSDUADZFOD-NRFANRHFSA-N	416.430	-0.218	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@]2(CN(C(=O)C[C@@](C)(O)CC(=O)O)CCO2)C1	1840177339	XJWGXXSHDZXBDJ-MOPGFXCFSA-N	411.455	-0.392	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(CN(C(=O)CCn4ccnn4)CCO3)C2)c1	1840447605	RGCBHPNVKNRJEJ-LJQANCHMSA-N	413.438	-0.362	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)CNC(N)=O)CCO3)C2)cc1	1840920333	KZMMRRKKYCJPJC-IBGZPJMESA-N	401.423	-0.703	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](C(=O)N2CC3(CCCN3C(=O)C#CC(=O)O)C2)[C@@H](O)C1	1846196243	CBWAJSLIZFREJN-KBPBESRZSA-N	421.450	-0.494	30	20	HBED	
C=CCC(=O)N1CCCC12CN(C(=O)[C@H]1CSCN1C(=O)[C@@H]1CCC(=O)N1)C2	1846378039	SUVRXIKEYSRWME-UONOGXRCSA-N	406.508	-0.054	30	20	HBED	
N#Cc1cccc(NCC(=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)c1	426729526	DLCBYMYSZCIZBH-QGZVFWFLSA-N	419.507	-0.582	30	20	HBED	
C=CCOC[C@@H](NC(=O)Cc1c(C)nn(-c2cncc3nnnn23)c1C)C(=O)OC	435141083	XLTCWEQDCRPZOK-CQSZACIVSA-N	414.426	-0.275	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(OC3COC3)cc2)CC1	445131618	FVERJXBTOPLOEB-UHFFFAOYSA-N	402.451	-0.151	30	20	HBED	
Cn1c(=O)c2ccn(CC(=O)N3CCN(c4cc(C#N)ccn4)CC3)c2n(C)c1=O	465035889	PQDCASUKHCWVQD-UHFFFAOYSA-N	407.434	-0.346	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H](C(=O)OC)c2ccc3c(c2)CCO3)C1=O	470130100	AWNAGSUDXLUQJA-OAHLLOKOSA-N	401.375	-0.071	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCCCN2C(=O)NC3(CCCC3)C2=O)C1=O	499111438	OHEWVBRBWGFXLT-UHFFFAOYSA-N	405.411	-0.666	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccccc2OC)c(=O)n1CC(N)=O	524282026	MOIQKYRGUUUPSY-UHFFFAOYSA-N	400.460	-0.567	30	20	HBED	
C=CCN(CC(=O)c1c(O)nc(=O)n(CCOC)c1N)[C@@H]1CCS(=O)(=O)C1	533388025	YWMIIVDBRBPHCY-LLVKDONJSA-N	400.457	-0.965	30	20	HBED	
N#Cc1cccc(CNC(=O)CN2C(=O)C(=O)N(CCCN3CCOCC3)C2=O)c1	537430112	HULJQFIOHZTWCG-UHFFFAOYSA-N	413.434	-0.312	30	20	HBED	
CN(CC(=O)N1CCOC[C@H]1c1ncnn1C)S(=O)(=O)c1ccc(C#N)cc1	560124511	OZBKHYHDSNWOIO-HNNXBMFYSA-N	404.452	-0.093	30	20	HBED	
CC(C)C[C@@H](CNC(=O)C(=O)N(C)CCCc1[nH]nc(N)c1C#N)N1CCOCC1	567255797	OGJHZAYWIWCQSH-HNNXBMFYSA-N	419.530	0.118	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NC(=O)CCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)c1	744013710	HJGOCEFPPUDMAZ-RRCSTGOVSA-N	403.416	-0.084	30	20	HBED	
CCN(CC)S(=O)(=O)CC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1C#N	816130583	RUKWIYLJEWHSNA-UHFFFAOYSA-N	404.426	-0.057	30	20	HBED	
C[C@@H](Oc1ccccc1C#N)C(=O)OCC(=O)NC(=O)N[C@@H]1CCS(=O)(=O)C1	914594792	JVRXNFHRJSGMST-DGCLKSJQSA-N	409.420	-0.118	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(S(C)(=O)=O)cc1	1319402512	BXGUXNLEESUYJJ-UHFFFAOYSA-N	414.465	-0.810	30	20	HBED	
O=C(NCC#CCNC(=O)[C@H]1CCCCS1(=O)=O)[C@H]1CCCCS1(=O)=O	1325760492	DMARDQRBNOBFEC-ZIAGYGMSSA-N	404.510	-0.843	30	20	HBED	
COCCCn1nccc1C=c1sc(=C(C#N)C#N)n(CCS(C)(=O)=O)c1=O	1340090046	OMHHUXXKNIXGJW-UHFFFAOYSA-N	421.504	-0.786	30	20	HBED	
CNS(=O)(=O)CCn1c(C)nnc1N1CCN(c2nccnc2C#N)C[C@H]1C	1748290963	KGCZQBOOAKYIBJ-GFCCVEGCSA-N	405.488	-0.488	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)COc3ccc(O)nn3)CCO2)C1	1778972357	BRIHFIWIGGQTRT-XOBRGWDASA-N	420.466	-0.036	30	20	HBED	
N=C(N)SCC(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1779106289	ZURFDPLZDCMLMB-BJNITMJKSA-N	413.500	-0.028	30	20	HBED	
C[C@@H](S)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@H](O)N2CCOCC2)C1	1779417670	LTJWZVRHPKDCCM-KJWYOANISA-N	401.529	-0.531	30	20	HBED	
N#Cc1cccc(C(=O)N2CC[C@]3(CN(C(=O)CN(CCO)CCO)CCO3)C2)c1	1780600686	RTLIVOJOSCXXIX-NRFANRHFSA-N	416.478	-0.712	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(C1)CN(C(=O)[C@H]1CCNC(=O)C1)CCO2	1781272168	YBYRBZCHDDTAIZ-MGPUTAFESA-N	407.467	-0.148	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1784114964	GIKIDKVUOXXJIZ-JLTOFOAXSA-N	405.451	-0.686	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@]2(CCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1784116289	WLILGMDYMIBTFC-KQBANSRISA-N	414.418	-0.547	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)C#N	1792631822	AFWFICMQMIPXOR-FZKCQIBNSA-N	409.439	-0.379	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@@H]1COc2ccccc2O1	1793268977	AZDMHXKYKFGNQM-VWEBPMOJSA-N	414.414	-0.106	30	20	HBED	
Cc1nnc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/N2CCCCC2)C3)o1	1795790010	FDZFCZPRKBDDIT-VCENASEYSA-N	404.471	-0.018	30	20	HBED	
CNC(=S)NCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C#N)c[nH]1	1798693759	NCTNIPAJOMXBGK-YWVIFJGQSA-N	404.496	-0.426	30	20	HBED	
N=C1NCCN1CC(=O)N1CCC(N2CCC(NC(=O)C#CC3CC3)CC2)CC1	1833426449	WRGUCRHQLSTICT-UHFFFAOYSA-N	400.527	-0.189	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)c3ncccn3)CCO2)C1	1834292441	YSXJBFSGKROIIX-FQEVSTJZSA-N	416.482	-0.172	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(=O)c1ccccc1)CCO2	1834708055	SSTBMLOJPVZZQW-HXUWFJFHSA-N	400.387	-0.586	30	20	HBED	
N#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3ccc(O)nn3)C2)C1	1835362303	KWCWOBYYBSAFGI-LJQANCHMSA-N	403.439	-0.125	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)NC1CCN(C2CCN(C(=O)CCC#N)CC2)CC1	1835644543	TZZVEVJMZGEXHE-SFHVURJKSA-N	409.487	-0.074	30	20	HBED	
CN(C)C(=O)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1	1837489747	SVQUCUKTXSZDAE-OAQYLSRUSA-N	421.494	-0.770	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3nccn3)C2)C1	1839226050	CFMVWYZDNDPQAL-CRAIPNDOSA-N	408.459	-0.465	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)CCS(=O)(=O)c3ccccc3)C2)C1	1839806863	LOGKBCJJJPDUJL-FQEVSTJZSA-N	420.487	-0.060	30	20	HBED	
Cc1cc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc(O)n1	1840042020	VQIIONWNHZWUQD-LJQANCHMSA-N	403.391	-0.746	30	20	HBED	
CNC(=S)NCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)S)CCO2	1840161179	GOBYXSGOPPHRTE-LRDDRELGSA-N	404.558	-0.755	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C(=O)c3cccn3C)CCO2)C1	1840481272	MRQBSSMCAPDTLW-IIBYNOLFSA-N	417.462	-0.298	30	20	HBED	
C/C(=C/C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1)C(=O)O	1840838481	KWQXHOIEOZIVPC-WYVHHVQNSA-N	402.407	-0.013	30	20	HBED	
COCCN(Cc1ccnn1C)C(=O)C(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1	427905536	NSTSGJUGYWGPJJ-UHFFFAOYSA-N	422.449	0.545	30	20	HBED	
N#Cc1cc(F)ccc1S(=O)(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	444038942	QYHFWPLEOKZHOZ-KBPBESRZSA-N	403.457	-0.527	30	20	HBED	
CCn1c(N)c(C(=O)CN2CCN(c3c(C#N)c(C)nn3C)CC2)c(O)nc1=O	472153714	JDONXORGVMIXPJ-UHFFFAOYSA-N	400.443	-0.531	30	20	HBED	
COc1ncnc(N(C)C)c1NC(=O)C(=O)N(C)CCCc1[nH]nc(N)c1C#N	526097997	ZWBOPSVQJPWBRD-UHFFFAOYSA-N	401.431	-0.242	30	20	HBED	
C[C@H](C#N)CNC(=O)N1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1	541946816	LTSLPYVDXPXKFX-GFCCVEGCSA-N	415.497	-0.490	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)CNS(=O)(=O)c1ccc(C#N)cc1	550249193	ZVIFBMKIYPTLAH-UHFFFAOYSA-N	401.452	0.105	30	20	HBED	
COCCO[C@@H]1C[C@@H](CO)CN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1	564531130	LTAGVYZPOXHTAL-HZPDHXFCSA-N	411.480	-0.291	30	20	HBED	
CS(=O)(=O)NCCn1c(=C(C#N)C#N)sc(=Cc2cccc([N+](=O)[O-])c2)c1=O	727163233	QQHJDSZYBYNBAX-UHFFFAOYSA-N	419.444	-0.606	30	20	HBED	
Cc1c(C(=O)NS(=O)(=O)c2cccc(C#N)c2)cnc2c1c(=O)n(C)c(=O)n2C	748828329	YOWOERYFOFOADY-UHFFFAOYSA-N	413.415	-0.069	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCC(=O)NCC(=O)N1CCCC1	767634014	COQPQFPIZWUIKT-CYBMUJFWSA-N	422.463	-0.493	30	20	HBED	
CCCCCCCCNC(=O)C(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	774770584	DFBONQJCIAYHQY-UHFFFAOYSA-N	410.515	-0.007	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(Cc1nc3ccccc3c(=O)n1CC#N)C2	786432088	LTTFTWIFUFDTPV-UHFFFAOYSA-N	422.449	-0.618	30	20	HBED	
C#CCN=c1nc(N2C[C@H](C)O[C@H](COC)C2)[nH]c(N2C[C@H](C)O[C@@H](COC)C2)n1	804644151	BFZVXMLYPDUPFN-LUKYLMHMSA-N	420.514	-0.181	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCC[C@@](C)(O)c2ccccc2)CC1	807504769	RRXRXNIWMMZULQ-OAQYLSRUSA-N	402.495	-0.153	30	20	HBED	
C[C@H](OC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)C(=O)Nc1cccc(C#N)c1	825369770	CSEFPLGLEPEGHE-NSHDSACASA-N	410.390	-0.124	30	20	HBED	
CS(=O)(=O)C1(C(=O)NCC#CCNC(=O)C2(S(C)(=O)=O)CCC2)CCC1	1256345606	CAFBBHWMNPKHIR-UHFFFAOYSA-N	404.510	-0.843	30	20	HBED	
CSc1nc(O)c(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)cc1C#N	1292654749	IZTNOTPTAMHIPR-CHWSQXEVSA-N	412.493	-0.392	30	20	HBED	
CCS(=O)(=O)NCCn1c(CN2CCCC2=O)nnc1N1CCO[C@@H](C#N)C1	1314563920	RWEIBIJXOHBHSA-ZDUSSCGKSA-N	411.488	-0.931	30	20	HBED	
CCN(C(=O)Cn1cc(CN2CCOCC2)cc(C#N)c1=O)[C@@H]1CCS(=O)(=O)C1	1324628865	ANURMFKWONCEEJ-QGZVFWFLSA-N	422.507	-0.412	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1CC(=O)N(C)C	1510217738	KULLTCFTCDOUQJ-JSGCOSHPSA-N	424.531	-0.847	30	20	HBED	
CCCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@](F)(C#N)C1	1547248400	OULKGDPPGDVYGB-NHYWBVRUSA-N	401.468	-0.144	30	20	HBED	
C=C(Cl)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N(C)CC(=O)N1CCOCC1	1593807596	LFKDRBMFUJIFCO-LBPRGKRZSA-N	420.923	-0.064	30	20	HBED	
CC(=O)N[C@H]1CCCN(C(=O)Cn2cc(CN3CCOCC3)cc(C#N)c2=O)C1	1643944461	QPLSKLVBILGPGE-SFHVURJKSA-N	401.467	-0.321	30	20	HBED	
N#Cc1cc(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cn1	1652919113	JUCSNGVAEBWGRV-UHFFFAOYSA-N	405.411	-0.213	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)C3=NN(C)C(=O)CC3)CCO2)C1	1778968891	XHLWSWIFXUTZFL-YWZLYKJASA-N	406.483	-0.002	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCO[C@@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1	1779135980	LORMXWYYRHKMJU-YSWKSISOSA-N	422.438	-0.407	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@@H](C)S)C2	1779559293	CXXKHVVGQOXGOR-SCFUHWHPSA-N	401.529	-0.030	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)c3cnc4snnc4c3)C2)C1	1780071912	PNMGMNWZSYVCTE-QGZVFWFLSA-N	401.404	-0.382	30	20	HBED	
COc1cccnc1CCC(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783558325	WVTKADIJQLNROO-HXUWFJFHSA-N	401.419	-0.059	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H]3CCNC(=O)C3)C2)C1	1784031416	QHFLEGZJWURIEO-WZLHJCFNSA-N	404.467	-0.799	30	20	HBED	
C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cc3cn4c(nc3=O)SCC4)[C@H]2C1	1789707585	CKRRKZRXLPHYJK-QEJZJMRPSA-N	402.476	-0.496	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CC#N	1795083812	LVGOQJRYXNOWBG-LBKYZSNHSA-N	422.482	-0.140	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(C(=O)OCC)CC1	1800362668	CLXASLBNBBABIS-ZBMGOPDBSA-N	419.478	-0.222	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)CCN(C)C)C2)C1	1829765271	QNILQDMJWUZNBP-PRPIBZDOSA-N	408.499	-0.747	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CCC(=O)NC1)CCO2	1829946877	SRWUEUBNTZOXIG-KXBFYZLASA-N	411.524	-0.112	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CCCCN1C)CCO2	1830752094	NNSXHDAJXZYZIM-UEXGIBASSA-N	407.511	-0.035	30	20	HBED	
O=C(Nc1cccnc1)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831216262	HOLSCFNIIKBBDI-OAQYLSRUSA-N	412.446	-0.110	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C)nn3C)C2)C1	1831392047	ZFXVZJOJSVXBLW-UZLBHIALSA-N	404.467	-0.163	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCC#N)CCO2)C1	1835352397	XVRVCUZQOKPOSO-RHSMWYFYSA-N	416.500	-0.926	30	20	HBED	
CC[C@H](O)C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/O[C@H]3CCCCO3)CCO2)C1	1837525302	LUQIJXPOCUFSQC-OYEXAURXSA-N	413.471	-0.257	30	20	HBED	
COc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cc1	1838967603	LKXXFZFVCUBZTO-HXUWFJFHSA-N	402.403	-0.147	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN(C)C(=O)C(=O)O)C2)C1	1839846391	QMYRJGAXEWNDDZ-LIRRHRJNSA-N	411.455	-0.802	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3ccccn3)C2)C1	1840041198	XRQSYSJWSUIBPV-HXUWFJFHSA-N	401.419	-0.441	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccc(=O)n3O)C2)C1	1840166888	JSFCQOWVQBQPCM-FQEVSTJZSA-N	403.435	-0.041	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CCS(C)(=O)=O)CCO2)C1	1840548258	VQUBQPULFOMBAN-DOTOQJQBSA-N	422.569	-0.168	30	20	HBED	
C=CCNC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	16519665	GKMYQQVZMUNFMR-UHFFFAOYSA-N	411.440	-0.087	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)CCC(=O)Nc2ccc3c(n2)n(C)c(=O)n3C)C1=O	410120117	OXQPEJISBUTQIB-CQSZACIVSA-N	414.466	0.236	30	20	HBED	
N#Cc1nc(N)n(CC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1C#N	504184685	OVEYKOOUAHYOEY-UHFFFAOYSA-N	417.426	-0.119	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2cc(C)cc(C)c2)c(=O)n1CC(N)=O	524281189	KXTQLYBOHUPYKF-UHFFFAOYSA-N	414.487	-0.722	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCN(C)[C@H]2c2ccccc2)CC1	554691813	LRGAYDLZEPESRZ-QUCCMNQESA-N	413.522	-0.006	30	20	HBED	
CN1C(=O)N[C@@]2(CCC[C@H]2CNC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1=O	589440519	YRDFOIQLKZHRTI-SCLBCKFNSA-N	419.463	-0.327	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)N[C@@H]1CCN(CCN2CCOCC2)C1	611581424	GZUYEUNPITXLNF-OAHLLOKOSA-N	404.519	-0.156	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cnn(Cc3ccccn3)c2)CC1	676552667	BDSLJEKOPSDBAO-UHFFFAOYSA-N	411.466	-0.289	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCN(CCN3CCOCC3)C2)c1	734465894	DHCOMETUHDGJHP-GOSISDBHSA-N	420.535	-0.266	30	20	HBED	
C#CCOc1ccc(C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)cc1	741669849	JRUFBRAJHVHUOU-UHFFFAOYSA-N	406.508	-0.051	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2ccc(OC)c(C#N)c2)c1=O	758060476	CLMCRIZNMROLPL-UHFFFAOYSA-N	422.466	-0.311	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCCC2)sc(=Cc2cnn(CCOC)c2)c1=O	758079937	WNGAITTUNUWZSM-UHFFFAOYSA-N	411.487	-0.489	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2cc(Cl)cc([N+](=O)[O-])c2O)c(=O)n(C)c1=O	771888839	HQJVMPYQDXTOBW-UHFFFAOYSA-N	417.787	-0.336	30	20	HBED	
COCCN(C(=O)CN1CCN(c2ccc(C#N)nc2)CC1)[C@@H]1CCS(=O)(=O)C1	801552929	KIGMQQQKWWQGST-GOSISDBHSA-N	421.523	-0.263	30	20	HBED	
CNS(=O)(=O)c1cc(NC(=O)C(=O)N2CCN(C3CC3)[C@H](C#N)C2)ccc1F	806896982	MGISDSXNXJFWKE-CYBMUJFWSA-N	409.443	-0.129	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCOC[C@H]1c1noc(-c2cnn(C)c2)n1)[C@H]1CCCO1	809308997	OBAPFOMLSRDQJK-SOUVJXGZSA-N	414.422	-0.333	30	20	HBED	
C[C@@H]1C(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC[C@@H](C(=O)O)C1(C)C	814883542	QVMQQQFLXHUBHE-ZJUUUORDSA-N	400.457	-0.125	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCC[C@@H](C(=O)NCC3CC3)C2)c1=O	917468014	MHYCUFNXNSMIJR-MRXNPFEDSA-N	403.483	-0.261	30	20	HBED	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCO[C@@H](C#N)C1	1321606496	NNXIOOULHKWOGP-ZFWWWQNUSA-N	415.493	-0.481	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)CN3CCN(C)CC3)CCO2)C1	1778971187	HXFCQQDJRSBQIQ-LAUBAEHRSA-N	408.543	-0.363	30	20	HBED	
O=C1C[C@H](C(=O)N2CCO[C@]3(CCN(C(=O)/C=N/O[C@@H]4CCCCO4)C3)C2)CCN1	1779104534	BEFXVICVSHZAQA-KJFLKXNCSA-N	422.482	-0.129	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCN3C(=O)C=CC3=O)C[C@@H]21	1784477838	OOQUGIQBSCNOKR-QZWWFDLISA-N	417.462	-0.681	30	20	HBED	
CC[C@@H](NC(N)=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(C#N)c[nH]3)C[C@@H]21	1787409236	XSVHHRRIIFLZJG-AYDFFVQHSA-N	402.455	-0.073	30	20	HBED	
Cc1nc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)c(=O)[nH]c1C	1791074403	ZUNYVQLXQZOVML-IHRRRGAJSA-N	402.407	-0.932	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)C#N)C2	1797865165	UWADYEHCEFIADL-AYDFFVQHSA-N	414.466	-0.266	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(-n2ccnc2)ccn1	1798728946	QIFCIEUWZQXSPM-HBCWATKFSA-N	409.402	-0.442	30	20	HBED	
N#CC1(C(=O)NC[C@H]2CCN(C(=O)CN3CC(=O)NC3=O)[C@H]2c2cccnc2)CC1	1806843749	ZUXVNCDCGHWKHL-PBHICJAKSA-N	410.434	-0.057	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)Nc1nc2c(s1)C[C@H](NC(=O)C#CC(=O)O)CC2	1819694486	HGZPEPVRWMCHNR-VHSXEESVSA-N	407.452	-0.149	30	20	HBED	
N#CC1(C(=O)N2CCC(N3CCC(NC(=O)CC[C@@H](N)C(N)=O)CC3)CC2)CCC1	1834739157	SJZDVDHINIAXPJ-QGZVFWFLSA-N	418.542	-0.155	30	20	HBED	
COc1ccc(CC(=O)N2CCO[C@]3(COCCN(C(=O)[C@H](C)O)C3)C2)c(C#N)c1	1839132418	FNCDKGQCGAAPKE-YCRPNKLZSA-N	417.462	-0.053	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc4c[nH]nc4c3)C2)C1	1840041889	NQTFXVDGCCBTSH-FQEVSTJZSA-N	412.402	-0.279	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(Cl)nn3)C2)C1	1840042319	NLKOGGQMRPCKRP-KRWDZBQOSA-N	408.798	-0.712	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C2)C1	1840157791	ATXOHRNYMDJTIZ-LRDDRELGSA-N	413.456	-0.434	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnncc3C(=O)O)C2)C1	1840162261	QTDIDKRVIJBUJG-DIFFPNOSSA-N	410.452	-0.437	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)N3CCN(C)CC3)C2)C1	1840162815	INWJNNIHEPIDOQ-JTDSTZFVSA-N	414.572	-0.603	30	20	HBED	
N#Cc1ncccc1S(=O)(=O)N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1	428374610	OLOJQKIKEDTIGR-ZDUSSCGKSA-N	400.482	-0.232	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CCN(c3ncccc3C(N)=O)CC2)nn1CCC#N	446910400	ANNWIIIVEBKONW-UHFFFAOYSA-N	410.438	-0.114	30	20	HBED	
Cc1cccc(S(=O)(=O)N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)c1C#N	466728319	NVIPDSJDKIYPRJ-UHFFFAOYSA-N	404.452	-0.482	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC1CCN(CC(=O)N(C)C)CC1	482149611	KETQTTAHUPGAJB-CQSZACIVSA-N	421.523	-0.106	30	20	HBED	
C=CCNC(=O)NC(=O)CN1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1	497495631	SNYNVZKVXMOAQY-UHFFFAOYSA-N	406.468	-0.119	30	20	HBED	
C=CCn1c(-c2cnn(C)c2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1	508807728	DDDDUWSFJQQNMR-UHFFFAOYSA-N	400.487	-0.155	30	20	HBED	
CO[C@H](CNS(=O)(=O)N(C)[C@@H](C)CC#N)CNS(=O)(=O)N(C)[C@H](C)CC#N	509223209	KDLBKFXPHREMOR-WDNDVIMCSA-N	424.549	-0.862	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)N[C@H](CNS(=O)(=O)N(C)[C@H](C)CC#N)C1CC1	509358793	WKSQMUZWCSMOJU-VNHYZAJKSA-N	420.561	-0.098	30	20	HBED	
N#Cc1ccc(OC[C@@H](O)CN2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1	514858313	FVWACZBJLSMTLY-KRWDZBQOSA-N	402.451	-0.699	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)C1=O	522125439	PWZZUCRECVEWKZ-UHFFFAOYSA-N	402.367	-0.385	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCC(=O)N3CCCC3)CC2)cc1	533020639	UDNAJYPZEFVPJJ-UHFFFAOYSA-N	419.507	-0.397	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)[C@@H]1CC(=O)N(CCN2CCOCC2)C1	537151436	KNQJLCBGGUONJF-CQSZACIVSA-N	403.487	-0.565	30	20	HBED	
C=CCNC(=O)CNC(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	540798828	WHMCBXRWEMFGII-UHFFFAOYSA-N	411.480	-0.323	30	20	HBED	
C=CCNc1nnc(S(=O)(=O)[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)s1	559193051	DUOABDHSARHSKM-VHSXEESVSA-N	408.527	-0.056	30	20	HBED	
N#Cc1ccc(S(=O)(=O)CCN2CCN(C(=O)C(=O)N3CCCC3)CC2)nc1	575781858	OUFBOESQJUKTSY-UHFFFAOYSA-N	405.480	-0.506	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CSCC(=O)Nc2cc(C)on2)CC1	729257882	VZLFTNZOBVTJMI-UHFFFAOYSA-N	407.496	-0.062	30	20	HBED	
CS(=O)(=O)NCCn1c(=C(C#N)C#N)sc(=Cc2cc(C#N)cs2)c1=O	748644217	GHQORINIPYCYSQ-UHFFFAOYSA-N	405.486	-0.581	30	20	HBED	
COc1cc(C#N)ccc1S(=O)(=O)NC(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	766979516	YLVCPXZMPOQUTO-WVATUKLVSA-N	419.415	-0.466	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)Cn2nccn2)C1	1780817105	MXHHCXYFDDBQNN-UMZBGCALSA-N	416.482	-0.350	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@]2(CCN(C(=O)CN(C)C(=O)C(=O)O)C2)C1	1782744439	BPILWDIHMXLSMD-GUYCJALGSA-N	401.485	-0.686	30	20	HBED	
CS(=O)(=O)CCC(=O)N1CC[C@]2(C1)CN(C(=O)C/N=C/c1ccco1)CCO2	1784745623	NNZYCNFKBQPMSL-PYJSORCASA-N	411.480	-0.037	30	20	HBED	
COc1nccc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)c1F	1787139240	DZUGQSUHZVHYNE-UBHSHLNASA-N	405.382	-0.089	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](O)NC(=O)OCC)[C@H]2C1	1788469581	OKVHRCKGPVDTLA-WNZSCWOMSA-N	413.471	-0.378	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CC[C@H]4CCC(=O)N4C3)C[C@@H]21	1791078938	MGJQMRFZWOXKPD-WOYTXXSLSA-N	417.462	-0.545	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](N)c1ccccn1	1795610136	DKMBJEQZCKAQMJ-MVJTYMMSSA-N	414.510	-0.047	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nc2ccccn2n1	1796099326	QYHLNRZSCPCVEN-GZHYHUHOSA-N	424.461	-0.209	30	20	HBED	
CC(=O)Nc1ccc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)cc1	1797233073	KYLFDNKDJVIEJP-VPTLXERWSA-N	413.430	-0.135	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)C[C@H]1NC(=O)NC1=O)C2	1800105654	KPBOYHVXDIXUQZ-XJFOESAGSA-N	406.439	-0.268	30	20	HBED	
C[C@H](CNC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800774628	NWUSDLVDIPTKHJ-VWPFQQQWSA-N	423.466	-0.175	30	20	HBED	
CC(C)(C#N)C(=O)N[C@@H]1CCc2nc(NC(=O)CN(CCO)CCO)sc2C1	1825318985	FESGXEUMMOHNGK-GFCCVEGCSA-N	409.512	-0.109	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)CCC(N)=O)C3)C2)cc1	1829908022	VSHXEFWJZJDRPN-OAQYLSRUSA-N	414.462	-0.177	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCN(C)C(C)=O)C2)C1	1831386195	CCILZYLKLHZETE-OXQOHEQNSA-N	409.483	-0.651	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)COc4ccc(O)nn4)C3)C2)CC1	1835346540	GLGAFWVXPMSHSF-LJQANCHMSA-N	417.422	-0.679	30	20	HBED	
Cc1nc(C)c(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)s1	1840041488	PCNZDSLHWCHKNC-SFHVURJKSA-N	407.448	-0.082	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)[C@@H](C)[C@@H]1SC(=N)NC1=O	1847261514	RYHABKVZOPXVMJ-NDOPBHCWSA-N	419.507	-0.151	30	20	HBED	
N#Cc1ccc(OC[C@H](O)CN2C(=O)N[C@@H](CC(=O)N3CCOCC3)C2=O)cc1	25233812	VPFRRYSKOIYWGE-ZBFHGGJFSA-N	402.407	-0.533	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccnn2CC)c(=O)n1C[C@@H]1CCOC1	512725537	NUYAWKSHHNASIC-AWEZNQCLSA-N	413.503	-0.032	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NCc2cccnc2N2CCN(C)CC2)C1=O	557103999	GVJRSCWKTQFFKN-KRWDZBQOSA-N	414.510	-0.305	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2cnn(C(C)C)c2)c(=O)n1CC(N)=O	732796338	CAHITYCNLCFOIT-UHFFFAOYSA-N	402.480	-0.800	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc2c(c1)CCC(=O)N2C	754711845	YMGFXAWGWGWAAB-UHFFFAOYSA-N	419.463	-0.305	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@@H](NC(=O)CN2CCN(S(C)(=O)=O)CC2)C1	757589910	STVDNLOSVMJSNR-KBPBESRZSA-N	415.516	-0.561	30	20	HBED	
CCOCCS(=O)(=O)NCC(=O)N[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N	757591381	WQVNUPACDIMNOH-OLZOCXBDSA-N	404.489	-0.182	30	20	HBED	
C=CCS(=O)(=O)NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	772713671	SUWJYFUHABUTOO-UHFFFAOYSA-N	404.466	-0.038	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)Cn1cc(S(=O)(=O)N(CC)CC)ccc1=O	783536359	PZMGANBZZUEEHE-UHFFFAOYSA-N	419.525	-0.404	30	20	HBED	
CC(C)(C)OC(=O)N1CC(NC(=O)CCN/C(O)=C2/N=CC=CC2=O)(C(N)=O)C1	807927480	KCGJWVSIHXBMPV-YPKPFQOOSA-N	407.427	-0.506	30	20	HBED	
CN1CCN(S(=O)(=O)c2cccnc2NN=C2CCS(=O)(=O)CC2)CC1	814850870	HPOTXQVLFJQFSJ-UHFFFAOYSA-N	401.514	-0.006	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1[C@H]2CC[C@@H]1C[C@H]2NC(=O)c1cn(CC(N)=O)nn1	1003367038	BMKMWEHTOZZYTO-KPHDYIETSA-N	402.455	-0.394	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(CC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)CC1	1254166184	RZFLIYOPQFKCMM-ROUUACIJSA-N	411.572	-0.517	30	20	HBED	
CC(=O)N1CCN(c2ccccc2CNC(=O)Cn2cc(C#N)c(O)nc2=O)CC1	1292505397	QRYHKBGEBQGYGQ-UHFFFAOYSA-N	410.434	-0.195	30	20	HBED	
CNC(=S)NCCC(=O)N1CC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1779040049	JECVOCSXSZVUJW-PPRFWAEMSA-N	424.571	-0.228	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1nn[nH]c1C(F)(F)F)CCO2	1783566795	JBBSSOAIXAJGEH-AWEZNQCLSA-N	401.301	-0.645	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](O)NC(=O)OCC)C[C@@H]21	1784485562	PVCVQPLXYQGBRZ-MDLJMBGESA-N	411.455	-0.931	30	20	HBED	
C[C@H](C(=O)N1CC[C@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1)n1cnnn1	1784597881	FRGJXTSGMVWMNH-AHSURJHSSA-N	401.427	-0.224	30	20	HBED	
N#CC1(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CCN4C(=O)C=CC4=O)[C@H]3C2)CCC1	1784805084	DTKFQUBGQVILGS-JYJNAYRXSA-N	414.462	-0.025	30	20	HBED	
C=CCSCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN(C)C(=O)C(=O)O)C[C@@H]21	1785020092	HINZDQGLUCBZKB-IHRRRGAJSA-N	413.496	-0.572	30	20	HBED	
C=CCOCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](O)NC(=O)OCC)C2	1793351451	WRXVBXWASRGJAB-YALNPMBYSA-N	413.471	-0.377	30	20	HBED	
O=C(C[C@@H]1NC(=O)NC1=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#Cc1ccccc1)C2	1793942419	UBFXIZODWIAFDH-RCJHGTSTSA-N	410.430	-0.774	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1cc([N+](=O)[O-])cn1	1794000681	IFQYXXJFJFWKRW-VWPFQQQWSA-N	407.427	-0.028	30	20	HBED	
CC(=O)N/C(C)=C/C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795600719	GDJDYXHQUXUGGU-IAPJQFRHSA-N	405.499	-0.102	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccc(=O)n1O)C2	1797739043	QSUNBHBOWCBMIF-ZFGVFASFSA-N	417.466	-0.240	30	20	HBED	
O=C(CN1C(=O)CNC1=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C/N=C/c1ccco1	1798517258	PLXFPMIMYSRPRN-ZBYLEOAMSA-N	401.423	-0.112	30	20	HBED	
C=CCOCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1ccncc1=O	1800193959	FFMMEQGSHYEMKN-CWPLJXCYSA-N	404.467	-0.184	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1O)C2	1800452770	ZOHHNCKLGFLHMW-IWSXDTNSSA-N	421.494	-0.173	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831216278	IRPBIZHMNYRBMB-YWZLYKJASA-N	406.483	-0.436	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)COc3cccnc3)CCO2)C1	1832671884	DCWSHUIGQOJUMT-UTKZUKDTSA-N	417.462	-0.045	30	20	HBED	
C[C@@H](S)C(=O)N1CCC(N2CCC(NC(=O)CN3C(=O)CNC3=O)CC2)CC1	1833678779	ANFKKQOJMIYEJS-GFCCVEGCSA-N	411.528	-0.572	30	20	HBED	
CC(C)(C#N)C(=O)N1CCC(N2CCC(NC(=O)CN3CCNC3=N)CC2)CC1	1834703140	FGDQVVGVLWSNCE-UHFFFAOYSA-N	403.531	-0.052	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3nccn3)C2)C1	1837401024	SJAHTSPNZOIFLX-HNAYVOBHSA-N	407.471	-0.692	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)c4cc(O)ncn4)C3)C2)c1	1838732998	IEBVHDWQASWBKI-IBGZPJMESA-N	412.406	-0.234	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)Cn4nccn4)C3)C2)cc1	1838953246	VPOOWIPXRCUUGA-FQEVSTJZSA-N	410.434	-0.080	30	20	HBED	
COc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c(F)c1	1839293097	PSZXKHNAINZERX-HXUWFJFHSA-N	420.393	-0.008	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)CCC(N)=O)CCO3)C2)cc1	1839864572	BOOJDTIDVOGRNA-FQEVSTJZSA-N	400.435	-0.106	30	20	HBED	
Cc1nc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)ccc1F	1840041166	VYGUTEHSVOTTSK-LJQANCHMSA-N	405.382	-0.313	30	20	HBED	
C=CCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](O)NC(=O)OC(C)(C)C)C2)C1	1840174896	FHWZLUXMVRNEFS-KXBFYZLASA-N	413.471	-0.138	30	20	HBED	
Cn1c(N)c(C(=O)CN2CCN(c3cccc(F)c3C#N)CC2)c(=O)n(C)c1=O	29856402	BGIUYNZGXLXPMI-UHFFFAOYSA-N	400.414	-0.318	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN(CCO)CCN3CCOCC3)CC2)o1	444399476	KBFBHKSCHVUXDS-UHFFFAOYSA-N	406.487	-0.870	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)NC[C@@H]3CC[C@@H](C(N)=O)O3)n2)c(F)c1	542075501	YETICIADXOKHFX-FZMZJTMJSA-N	400.370	-0.029	30	20	HBED	
C=CCN(C(=O)C(=O)NC[C@H](C)S(N)(=O)=O)[C@H](C)c1cccc(-n2cnnn2)c1	557905696	PIQFOPAOJROIPS-QWHCGFSZSA-N	421.483	-0.469	30	20	HBED	
Cc1nnc(N2CCN(C(=O)C(=O)Nc3ccc(C#N)cn3)CC2)c(C(N)=O)c1C	559795702	NFUXDMNILPFIOP-UHFFFAOYSA-N	408.422	-0.254	30	20	HBED	
C=C(C)CN1CCC(NC(=O)C(=O)N2CCC[C@H](CNS(C)(=O)=O)C2)CC1	561441716	USFQVSDZTCERQG-OAHLLOKOSA-N	400.545	-0.069	30	20	HBED	
CCn1cc(-n2c(=C(C#N)C(=O)N3CCCC3)sc(=Cc3cnn(C)c3)c2=O)cn1	726180646	PVVIRSBZXUCIAT-UHFFFAOYSA-N	423.502	-0.026	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCS(=O)(=O)[C@@H]3CCCC[C@H]32)c1=O	754008013	DKXJZODXJKNCAH-HUUCEWRRSA-N	410.496	-0.457	30	20	HBED	
Cn1cc(S(=O)(=O)NCC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C#N)cn1	754389830	RLJKNGMJXFDAJW-GFCCVEGCSA-N	412.472	-0.330	30	20	HBED	
CC(C)NS(=O)(=O)NCCNC(=O)C(=O)Nc1ccc(F)cc1OCC#N	760368434	QMZUTGBGVKXCCD-UHFFFAOYSA-N	401.420	-0.385	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)N(CCO)CCO)cc1	779521052	LBWPZUZTHVVVTL-XDJHFCHBSA-N	412.468	-0.749	30	20	HBED	
Cn1cc(-c2nnc(N3CCO[C@H](C#N)C3)n2C[C@H]2CCCN2S(C)(=O)=O)cn1	1298818749	NGRXREVZQNGQJP-HUUCEWRRSA-N	420.499	-0.169	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1CCC(=O)N(C)C	1741927844	WLXDGKGJFRGOIZ-NHYWBVRUSA-N	401.468	-0.191	30	20	HBED	
O=C1NC(=O)[C@@H](CC(=O)N2CCO[C@]3(CCN(C(=O)C/N=C/c4ccco4)C3)C2)N1	1779134836	NCYQJZYPHNULHR-XTLRNKQESA-N	417.422	-0.874	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cnc3ncccn13)C2	1782010415	SXYYERGUMDFYGX-FOIQADDNSA-N	411.418	-0.055	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CN2C(=O)C=CC2=O)C1	1782311864	NEXZHCIWRRKIQA-GCKMJXCFSA-N	417.462	-0.536	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@]2(CN(C(=O)C3CCN(S(C)(=O)=O)CC3)CCO2)C1	1783892336	AIIGDFOVGFEDRY-SUMWQHHRSA-N	419.569	-0.194	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CNC(=S)NCC)C2	1792568605	FMVXUBSJUMJPRA-MQRSDUHLSA-N	407.540	-0.033	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)CS(C)(=O)=O	1793370507	NPMAMNDUCUBROO-RBGFHDKUSA-N	416.540	-0.170	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CC(=O)CN1C(=O)OC(C)(C)C)C2	1800450347	ATKNIPKTAKRUTC-YXPYIKCWSA-N	405.451	-0.212	30	20	HBED	
CN[C@H](CC(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1)C(=O)O	1807208158	BXMYDMOGXCGINZ-PMUMKWKESA-N	402.407	-0.762	30	20	HBED	
CC(C)CNC(=O)C(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1808452990	NHDREJRRGKBWFH-QAPCUYQASA-N	400.435	-0.052	30	20	HBED	
C#CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)c3c[nH]c(=O)cn3)CC2)CC1	1833467026	HNSWFPDZKMIOCL-OAHLLOKOSA-N	415.494	-0.007	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(OC2CCN(C(=O)c3c[nH]c(=O)cn3)CC2)CC1	1838539310	PCTNFIQZPZEFRQ-UHFFFAOYSA-N	402.407	-0.530	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CCc3ccc(O)nn3)C2)C1	1840163265	FMLAIFKAJKRMDZ-UGSOOPFHSA-N	410.496	-0.111	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CN1CCS(=O)(=O)CC1	1848071961	QWGGNXUMGIORFV-JYJNAYRXSA-N	414.528	-0.281	30	20	HBED	
N/C(=N/CCC(=O)N[C@@H]1CCS(=O)(=O)C1)N1CCN(c2ccc(F)cc2)CC1	303888516	LLWRKATXIXYEMQ-OAHLLOKOSA-N	411.503	-0.044	30	20	HBED	
N#Cc1cccc(NCC(=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)c1	426729525	DLCBYMYSZCIZBH-KRWDZBQOSA-N	419.507	-0.582	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)CCN1C(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	463623093	LWHROQSBXQVUDJ-LMSBXDPUSA-N	404.467	-0.387	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(S(C)(=O)=O)CC1	479925402	ODQKOXNTWJKNLR-GFCCVEGCSA-N	400.482	-0.671	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCCN1CCC[C@H](C(N)=O)C1	481494048	OMSVKWWSDKARHQ-ZBFHGGJFSA-N	421.523	-0.071	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc3c(c2)CCN3C(C)=O)CC1	491223533	NDQUPAQZZMVZTA-UHFFFAOYSA-N	413.478	-0.020	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2ccc(S(C)(=O)=O)cc2)c(=O)n1C1CC1	515924054	QRTVJDAXUXPKOZ-UHFFFAOYSA-N	403.485	-0.103	30	20	HBED	
COC(=O)c1cn([C@@H]2CCN(C(=O)CNS(=O)(=O)c3cccc(C#N)c3)C2)nn1	584085084	TUNUIGVGVZWQKO-CYBMUJFWSA-N	418.435	-0.312	30	20	HBED	
N#CCc1ccc(OC[C@H](O)CN2CCN(C(=O)CN3C(=O)CCC3=O)CC2)cc1	609204195	WPZJSGVSOQHMMD-QGZVFWFLSA-N	414.462	-0.214	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)Cn2c(=O)n(CC)c(=O)c3ccccc32)CC1	728532749	IVKKHRNENHVEMD-UHFFFAOYSA-N	411.462	-0.923	30	20	HBED	
COC[C@@H](C)NC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1cccc(C#N)c1	769841803	CSBHKTDDHIKNFY-LLVKDONJSA-N	412.424	-0.760	30	20	HBED	
CCOC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C/N=C1/NS(=O)(=O)c2ccccc21	785436799	QGIQQQYIIKVIPM-QWRGUYRKSA-N	410.452	-0.702	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(c3cnccc3C#N)CC2)c1=O	793669407	QTWXVDGWUQIEHV-UHFFFAOYSA-N	409.450	-0.410	30	20	HBED	
CCN(CCCNC(=O)C/N=C1/NS(=O)(=O)c2ccccc21)S(C)(=O)=O	918373016	VQAMHKFIZRSLGJ-UHFFFAOYSA-N	402.498	-0.487	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)Cn1cnc(C(N)=O)n1	1003090088	SWVKBRQFRAIJDU-AQRJEWBLSA-N	402.455	-0.394	30	20	HBED	
CCOC(=O)CNC(=O)[C@H]1COCCN1S(=O)(=O)Cc1ccc(F)cc1C#N	1211366494	MWZVAKVIJOMZHU-OAHLLOKOSA-N	413.427	-0.093	30	20	HBED	
CS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1316347882	ZDVXOFRNIFRMKB-OAHLLOKOSA-N	421.527	-0.265	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CC[C@@]2(C1)CN(C(=O)c1cnc(O)nc1O)CCO2	1779017649	RJVSTJDPGNBUHN-GWJWUGQSSA-N	418.454	-0.197	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)/C=C/c3ccc(O)c(O)c3O)C2)C1	1785510229	HGFJPHLQVOLITF-ZFDYTMOGSA-N	416.386	-0.266	30	20	HBED	
CC(C)[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN(C)C(=O)C(=O)O)C2	1793386352	KQIVVKAZMVSKLA-XCCSTKFXSA-N	401.485	-0.927	30	20	HBED	
N#CC1(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2n[nH]c4c2CS(=O)(=O)C4)C3)CC1	1795409941	ALEABBMPCDRLPB-GNXNZQSNSA-N	419.463	-0.655	30	20	HBED	
C[C@@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](CO)NC(=O)OC(C)(C)C	1796299623	GEMMVUQYXRJMIT-PEBLQZBPSA-N	417.528	-0.220	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797742616	ZCHVHAWRFPXENE-VESFRYNUSA-N	405.499	-0.262	30	20	HBED	
CN(CC(=O)N1CC[C@H](CNC(=O)CCC#N)[C@H]1c1cccnc1)C(=O)C(=O)O	1806871425	IRLPWIVJRSHDAC-RHSMWYFYSA-N	401.423	-0.066	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H]3CCC(=O)NC3)CCO2)C1	1829946803	SCHCCEYDIXUIEX-GUXCAODWSA-N	409.483	-0.440	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)n3ccnc3)C2)C1	1831387251	FXHPCHKHIJKKSL-QKLQHJQFSA-N	404.467	-0.061	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CNC(=O)O1)CCO2	1831564010	RVYSEDVFUGQFKP-KXBFYZLASA-N	411.455	-0.466	30	20	HBED	
CC(C)(C#N)C(=O)NC1CCN(C2CCN(C(=O)[C@@H](N)CCC(N)=O)CC2)CC1	1833146252	BDZJGVGKLXAANN-INIZCTEOSA-N	406.531	-0.299	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@@]2(CN(C(=O)CS(C)(=O)=O)CCO2)C1	1835258057	HUHCOMOMGHNEDP-OAHLLOKOSA-N	410.439	-0.301	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCN1CCN(C)CC1)CCO2	1835408009	XNLSVFGNMCNUFH-NRFANRHFSA-N	406.527	-0.506	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)n(C)n3)C2)C1	1837395367	YEJYIRIUUDLOOZ-YWZLYKJASA-N	422.482	-0.231	30	20	HBED	
CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)COC1	1837440473	KSPVHLMTNIRISN-YUSOBQLHSA-N	408.499	-0.049	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CSC(=N)N)C2)C1	1839225081	XFYCABYRSNNTKU-DYVFJYSZSA-N	415.516	-0.130	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3nccc4[nH]ccc34)C2)C1	1840041912	OWSROQXCKVTOQU-HXUWFJFHSA-N	412.402	-0.279	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1)n1cncn1	1840421939	IUWLWEZUXKIKDU-KXBFYZLASA-N	402.455	-0.011	30	20	HBED	
O=C([C@@H](O)N1CCOCC1)N1CC2(CCCN2C(=O)C#CC2(O)CCCCC2)C1	1844283182	ZPHPJOLAWHNUND-GOSISDBHSA-N	405.495	-0.461	30	20	HBED	
C=CCNC(=O)c1ccc(NC(=O)C(=O)N2CCN(CC(=O)NCC)CC2)cc1	52716009	WMKRSSSMQUTWJV-UHFFFAOYSA-N	401.467	-0.179	30	20	HBED	
CN(CCCNC(=O)CN(C)S(=O)(=O)c1cccc(C#N)c1)S(C)(=O)=O	475753665	CECBJPSRYXVRBE-UHFFFAOYSA-N	402.498	-0.424	30	20	HBED	
CC(=O)N1CCN(CCNC(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	480791610	SRZPWQKKMDYGON-AWEZNQCLSA-N	407.496	-0.495	30	20	HBED	
COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)C(=O)N1CCO[C@H](C#N)C1	513037620	TYFUZUWNWTWXJJ-CQSZACIVSA-N	402.407	-0.001	30	20	HBED	
Cc1oc(NC(=O)CN2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c(C#N)c1C	533239495	RHPDQYKYUOUQBT-UHFFFAOYSA-N	424.527	-0.184	30	20	HBED	
C=C(C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(CCOC)C(=O)C1	549639186	RTRLBAQFSZTTIE-ZDUSSCGKSA-N	400.505	-0.241	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCC(=O)N(C)Cc2ccccc2)CC1	551074707	UENFLBCFRSNUMX-UHFFFAOYSA-N	415.494	-0.792	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1Cc1ccccc1	603553002	VCBGEKZRAQJYJZ-UHFFFAOYSA-N	423.498	-0.043	30	20	HBED	
C#CCN1CCN(C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	750003126	VEGQSHFGQCFHKS-UHFFFAOYSA-N	424.548	-0.028	30	20	HBED	
N#Cc1cccc([C@H]2CN(C(=O)CNS(=O)(=O)c3c[nH]c(C(N)=O)c3)CCO2)c1	762382236	CQFIEJJQPMGJBW-MRXNPFEDSA-N	417.447	-0.136	30	20	HBED	
C[C@H](CC(=O)NCCCN1CCNC(=O)C1)/N=C1/NS(=O)(=O)c2ccccc21	765144161	XJYMVGIZTBKHIJ-CYBMUJFWSA-N	407.496	-0.558	30	20	HBED	
C[C@@H](CC(=O)N1CC(n2cc(C(N)=O)nn2)C1)/N=C1/NS(=O)(=O)c2ccccc21	779548344	DCQUKCCQOUODEX-JTQLQIEISA-N	417.451	-0.722	30	20	HBED	
COCCS(=O)(=O)CC(=O)OCC(=O)N1CCN(c2oc(C)nc2C#N)CC1	915556821	GCSVSCBDPVCYOQ-UHFFFAOYSA-N	414.440	-0.892	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1CC(=O)N(C)C	1510217737	KULLTCFTCDOUQJ-GXTWGEPZSA-N	424.531	-0.847	30	20	HBED	
N#Cc1c(Br)cccc1S(=O)(=O)N1CCN(CC(N)=O)C(=O)C1	1662444164	QPQZSHXURVHXIE-UHFFFAOYSA-N	401.242	-0.361	30	20	HBED	
COC(=O)NCC(=O)N1CCO[C@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1779067102	NMNDUMIUVHRRNB-FQEVSTJZSA-N	407.467	-0.129	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)c3nccnc3C(N)=O)C2)C1	1779878189	RIRDRSNSTGMGPL-RNODOKPDSA-N	417.466	-0.408	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1784119324	VWXIVTNDEPIZCG-KUHUBIRLSA-N	406.439	-0.458	30	20	HBED	
N#CCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3n[nH]c4c3CS(=O)(=O)C4)C[C@@H]21	1786365206	DMILDAQMOYPJAR-MJVIPROJSA-N	407.452	-0.655	30	20	HBED	
NC[C@H](N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=C/C(=O)c3cccs3)C[C@@H]21	1787424793	KBSPLCDTUPVZKZ-YYOQYYTKSA-N	406.508	-0.247	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C(=O)Nc3cccnc3)C[C@@H]21	1791076683	DBNXGCCJIZTVFL-QEJZJMRPSA-N	400.391	-0.912	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(O)nc(O)c1	1796137032	SXJBQPMCMSOXGB-CNWIRUGESA-N	416.434	-0.446	30	20	HBED	
N#CC1(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)COc2ccc(O)nn2)C3)CCC1	1801985375	SWFRFEGLTIUCLH-FVCICTRLSA-N	401.423	-0.156	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@]2(COCCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C2)C1	1831210042	WSLNLCOLAWKRKY-LJQANCHMSA-N	417.422	-0.339	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnn(C)c3C)C2)C1	1831391229	KMCSAQJYQJNDIA-JXFKEZNVSA-N	404.467	-0.163	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCNC(=O)C3)C2)C1	1831434572	ZQHRSBGQFXYBBD-QINHECLXSA-N	409.483	-0.440	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc[nH]n1)CCO2	1831756437	QRPDGEHPFPLFJX-LLHWWHOWSA-N	403.439	-0.662	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ncc(Cl)cn1)CCO2	1833789493	BFIRVDLHSLFKNT-KRWDZBQOSA-N	408.798	-0.712	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)C3CN(C(=O)OC(C)(C)C)C3)C2)C1	1839808357	OLJVZWGSSDSRNK-HXUWFJFHSA-N	407.467	-0.057	30	20	HBED	
Cc1nc(CC(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c(C)s1	1840041017	LEBRKWZVEZASAX-IBGZPJMESA-N	421.475	-0.153	30	20	HBED	
CCn1nc(C)cc1C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840042000	UOQSEPDKDPJUTQ-LJQANCHMSA-N	404.423	-0.631	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1840182988	NILZKTIAAUDUTP-ICSRJNTNSA-N	423.466	-0.248	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)N1CCN(S(=O)(=O)N(C)C[C@@H](C)C#N)CC1	409539013	ZTYODQHKTCTUIF-OKILXGFUSA-N	406.534	-0.723	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)CCO1	409590784	FHMVOSWFCBVSDC-LLVKDONJSA-N	415.453	-0.117	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NCCNC(=O)c1cccnc1	460580921	GAZPSEURMBUHIV-UHFFFAOYSA-N	418.417	0.327	30	20	HBED	
CN(CC(=O)N[C@@H](CC(N)=O)C1CCOCC1)S(=O)(=O)c1ccc(C#N)cc1	466632380	ILZHRAYWMIGVAM-INIZCTEOSA-N	408.480	-0.034	30	20	HBED	
Cn1c(=C(C#N)C(=O)N2CCS(=O)(=O)CC2)sc(=Cc2ccccc2F)c1=O	488072553	JBOAFCAKAAZUJO-UHFFFAOYSA-N	421.475	-0.654	30	20	HBED	
N#Cc1ncn(CC(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)n1	495057350	GAYMPNKUIOHPFT-UHFFFAOYSA-N	400.424	-0.441	30	20	HBED	
CCS(=O)(=O)NC1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	570488377	YGVFVITUGMOITE-UHFFFAOYSA-N	414.509	-0.233	30	20	HBED	
N#CC1(CS(=O)(=O)NCCN2CCN(S(=O)(=O)CC3(C#N)CC3)CC2)CC1	579051678	ZRYKOOIJUPSWSI-UHFFFAOYSA-N	415.541	-0.539	30	20	HBED	
N#Cc1ccc(CS(=O)(=O)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)cc1	581510722	FTLCRHMRTSKVHP-UHFFFAOYSA-N	404.448	-0.319	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@H](C)C(=O)N2CC(=O)Nc3ccccc32)CC1	761038641	XOKWDGGDSAAZDP-CQSZACIVSA-N	405.480	-0.555	30	20	HBED	
CN1CCC[C@H]1C(=O)N1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	766338321	HWSTXASQLWXFJN-HNNXBMFYSA-N	419.507	-0.510	30	20	HBED	
C#CCN1CCN(C(=O)CN2C(=O)N[C@]3(CCN(Cc4ccccc4)C3)C2=O)CC1	767142533	WCKOKZRHVAQJEL-QFIPXVFZSA-N	409.490	-0.040	30	20	HBED	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)OCC(=O)NC2(C#N)CCC2)c1	784194011	BAXQXRUVYGOHPQ-UHFFFAOYSA-N	424.479	-0.016	30	20	HBED	
C=CCOC(=O)N1CCC(OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1	790841149	IXHPHXMUZUUKRT-UHFFFAOYSA-N	405.411	-0.236	30	20	HBED	
N#Cc1cn(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=O)nc1O	1290058141	JEGCGPNWSCCGAE-UHFFFAOYSA-N	421.410	-0.507	30	20	HBED	
CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1	1503261568	YJOHBPAAELCMPA-OLZOCXBDSA-N	417.513	-0.656	30	20	HBED	
COCCN(CCC#N)c1nnc(-c2cnccn2)n1CC(=O)N1CCOCC1	1749828988	MZBOJJZRVNFFBH-UHFFFAOYSA-N	400.443	-0.040	30	20	HBED	
N#CC1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1	1750384992	XWIGXTGDUPMHNZ-GOSISDBHSA-N	422.511	-0.196	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2nc3ncccn3n2)C1	1778590150	PLRQFDBKCJBGSX-BFUOFWGJSA-N	412.406	-0.660	30	20	HBED	
COC(=O)c1ccc(CC(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)s1	1783566044	XBOSBILRRRGPBJ-IBGZPJMESA-N	420.443	-0.005	30	20	HBED	
CC(=O)NCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C(C)(C)NCCC#N)C[C@@H]21	1790872746	PGNLKUIWAFTNDJ-ULQDDVLXSA-N	407.515	-0.226	30	20	HBED	
Cn1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C(C)(C)NCCC#N)n1	1795598623	NYFOWNWEYJIOPW-JLVBRIDZSA-N	402.499	-0.166	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CC(=O)Nc1cc(C)on1	1796418146	RFHZACLPXYOKDW-ZTENYAIWSA-N	418.450	-0.060	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCc3ccccc3[C@@H]1O)C2	1800773867	KUAFSXRQQHISAO-ZCTIPADRSA-N	412.442	-0.040	30	20	HBED	
N#CC1(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CS(=O)(=O)N2CCCC2)C3)CCC1	1801981079	QIIKNNQJGRPXQV-SCAQPMJSSA-N	424.523	-0.305	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)CS(C)(=O)=O)CCO2	1831467105	VTFXKYZVJYYLJP-CRAIPNDOSA-N	400.497	-0.463	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(O)n(C)n3)CCO2)C1	1833409964	TXMAPQHDNYSTMP-KUHUBIRLSA-N	423.470	-0.003	30	20	HBED	
N#CCC(=O)N1CCC(N2CCC(NC(=O)CCN3C(=O)C=CC3=O)CC2)CC1	1833613899	XREHXSYGNNVHJG-UHFFFAOYSA-N	401.467	-0.213	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CSCC(=O)O)CCO2)C1	1840191247	OHPAPJYJOAVHTF-KBXCAEBGSA-N	416.496	-0.148	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)[C@@H]3SC(=N)NC3=O)C2)C1	1840841884	ARZYJDULPATLKH-FRIZHTMISA-N	422.507	-0.341	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NC[C@@H](O)COc1ccc2c(c1)OCO2	410128254	RKPFVCCRPKUULE-CYBMUJFWSA-N	401.441	-0.149	30	20	HBED	
CC[C@@H](NC(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCOCC1	482820508	ALRNAXWTIZNSLR-XJKSGUPXSA-N	408.480	-0.021	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)NCCN2C(=O)NC3(CCCC3)C2=O)c1	519730785	GLFDLVNPAFRKML-UHFFFAOYSA-N	419.463	-0.183	30	20	HBED	
Cc1ccc(C=c2sc(=C(C#N)C(=O)N3CCCC3)n(CC(N)=O)c2=O)cc1F	520226742	NQFOWGVRBDZLRT-UHFFFAOYSA-N	414.462	-0.032	30	20	HBED	
N#CCNC(=O)CNC(=O)NCc1ccccc1OCC(=O)NC[C@@H]1CCCO1	553806749	KXDMNOUGZYQBNR-HNNXBMFYSA-N	403.439	-0.200	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(C[C@H](O)COc1ccc(CC#N)cc1)C2	615629425	LHGQHXDDTXVDRK-INIZCTEOSA-N	414.466	-0.545	30	20	HBED	
C[C@H]1CN(C(=O)Cn2cc(NC(=O)C(=O)N3CC[C@](F)(C#N)C3)cn2)C[C@@H](C)O1	615633883	ZRNLZAMHHDUBHE-JCGVRSQUSA-N	406.418	-0.078	30	20	HBED	
NS(=O)(=O)[C@@H]1CCCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)C1	743324902	OWAKHWLVTRUAMT-GFCCVEGCSA-N	414.509	-0.215	30	20	HBED	
C#Cc1cccc(NC(=O)CNS(=O)(=O)N2CCN(S(C)(=O)=O)CC2)c1	754315998	PKYMTWIVIGEQLK-UHFFFAOYSA-N	400.482	-0.982	30	20	HBED	
C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C)C(=O)N(C)CCC#N	760761697	GNETULVMTMKHFX-CYBMUJFWSA-N	412.468	-0.037	30	20	HBED	
CN(CCN1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)N1CCO[C@H](C#N)C1	800046167	ZKEZGWBPKYEKQT-OAHLLOKOSA-N	417.532	-0.060	30	20	HBED	
N#Cc1ccc(N2C(=O)N[C@H](CCC(=O)NCCCN3CCNC(=O)C3)C2=O)cc1	1319734348	XRQPFWKLOFDFRY-MRXNPFEDSA-N	412.450	-0.299	30	20	HBED	
N#C[C@]1(F)CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCN2CCCS2(=O)=O)C1	1771529966	YAVPLUHMRRSUID-BLLLJJGKSA-N	411.463	-0.293	30	20	HBED	
N#C[C@@]1(F)CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCN2CCCS2(=O)=O)C1	1771529967	YAVPLUHMRRSUID-LRDDRELGSA-N	411.463	-0.293	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CCC(=O)N3)C[C@@H]21	1786857374	NXCVNLUWVBLEOZ-VGWMRTNUSA-N	405.499	-0.473	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)n3cnnn3)[C@H]2C1	1791687525	UDXPDPOZSFEYBF-YXMSTPNBSA-N	406.487	-0.213	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNC(=O)C(F)(F)F)C2	1793346693	IHRNRTSTKLAPRU-NRWUCQMLSA-N	405.373	-0.707	30	20	HBED	
N#Cc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CN2C(=O)C=CC2=O)C3)cc1	1798923974	CDWBDKPUJQKARP-CWPLJXCYSA-N	408.414	-0.314	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@H]4CCCS4(=O)=O)C3)C2)C1	1829671701	FILFMQBXHKKLPT-VQIMIIECSA-N	412.508	-0.014	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](O)c3ccco3)C2)C1	1831388007	OUIPUQIANXPCFT-WRWLIDTKSA-N	406.435	-0.192	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CNC(=O)O3)CCO2)C1	1831564135	YWCAXTUSVKGIAU-AHIWAGSCSA-N	401.485	-0.494	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CC(=O)NC3=O)CCO2)C1	1832483180	VPRCBMNWUSFEMO-KUHUBIRLSA-N	408.455	-0.793	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccn(C)n1)CCO2	1834248164	ORRMIPDBOHYKSN-HXUWFJFHSA-N	420.466	-0.001	30	20	HBED	
COC(=O)CCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1834856524	OWVFHUZLKVBULD-LJQANCHMSA-N	404.423	-0.090	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)S)C2)C1	1837384966	MTUVMNXLEJFOFH-IIYDPXPESA-N	402.517	-0.531	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)Cn4nccn4)CCO3)C2)cc1	1839237092	WDSAHVWAEDHICS-HXUWFJFHSA-N	410.434	-0.080	30	20	HBED	
C[C@H](C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1)n1ccnn1	1839709272	BTPVGQJBPSXHFZ-AUUYWEPGSA-N	413.438	-0.191	30	20	HBED	
COc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1F	1840039959	FKJBTPDMIXEJQC-FQEVSTJZSA-N	420.393	-0.008	30	20	HBED	
COc1cccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1F	1840044870	DBAOQZTZSJGOBR-FQEVSTJZSA-N	420.393	-0.008	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)[C@@H](C)N2CCN(C)CC2)C1	1845096163	AYJMPYHFSSTKHX-JTGQJZMRSA-N	403.527	-0.316	30	20	HBED	
CC(C)(C)OC(=O)NCC[C@@H](O)C(=O)N1CCCC12CN(C(=O)C#CC(=O)O)C2	1845223905	LYULZQHIIKZBLO-CYBMUJFWSA-N	409.439	-0.447	30	20	HBED	
CCN(C1CN(S(=O)(=O)N(C)C[C@@H](C)C#N)C1)S(=O)(=O)N(C)C[C@@H](C)C#N	410412522	CPEYYISECOBMTJ-KBPBESRZSA-N	420.561	-0.335	30	20	HBED	
C[C@@H](NC(=O)C(=O)Nc1ccn(CC(=O)N2CCOCC2)n1)c1ccc(C#N)cc1	468457629	PHXYZVKXMXUNBR-CQSZACIVSA-N	410.434	0.429	30	20	HBED	
COCc1nn(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(=O)o1	470824191	DXKQUKMOKREJKQ-UHFFFAOYSA-N	421.435	-0.613	30	20	HBED	
CCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccsc2)c1=O	489155057	JRHKYPNXQCXLNV-UHFFFAOYSA-N	418.544	-0.057	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NCC(=O)N(C)CCc2ccccn2)C1=O	553046678	ATTGZOORZLSLGW-INIZCTEOSA-N	401.467	-0.556	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)o1	553449009	ZALANPVAGDQMAF-UHFFFAOYSA-N	414.421	-0.462	30	20	HBED	
COc1cc(C#N)ccc1OCC(=O)N[C@@H]1CC(=O)N(CCN2CCOCC2)C1	558280317	RXHYOFSYGWWLDY-MRXNPFEDSA-N	402.451	-0.005	30	20	HBED	
COc1ccc(S(=O)(=O)NC2CC2)cc1NC(=O)C(=O)N1CCO[C@H](C#N)C1	609283070	UWMNRRSSAHDQLY-GFCCVEGCSA-N	408.436	-0.175	30	20	HBED	
C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)c2cn(CC(=O)N(C)C)nn2)c1	749502637	RIXCGIKPVJNKJM-UHFFFAOYSA-N	424.461	-0.147	30	20	HBED	
Cn1cnn(CC(=O)NS(=O)(=O)c2ccc(C#N)c(Br)c2)c1=O	790836845	RWWIADJUNWYNNT-UHFFFAOYSA-N	400.214	-0.279	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)Cc2ccc(S(=O)(=O)N(C)C)cc2)CC1	793413617	JRAUIRVSLDKVSJ-UHFFFAOYSA-N	406.508	-0.627	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN(CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1)[C@@H]1CCCO1	809310148	IFCDTGAJAPFALM-YRXWBPOGSA-N	418.538	-0.068	30	20	HBED	
CN(C)C(=O)Cn1c(=C(C#N)C#N)sc(=Cc2ccc(S(C)(=O)=O)cc2)c1=O	1317927212	JWXVVOCLYUUWMB-UHFFFAOYSA-N	416.484	-0.572	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccccn2)c(=O)n1C[C@H]1CCOC1	1320027912	MVPMHEFEBPSNDQ-CQSZACIVSA-N	414.487	-0.393	30	20	HBED	
CN(C)[S@@](C)(=O)=NC(=O)CN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	1644910435	GIRQJPWUJRQHGB-SANMLTNESA-N	413.525	-0.034	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)n3ccnn3)C[C@@H]21	1783530656	OWCKDYXEPNMTHU-VNXRMSRUSA-N	416.482	-0.323	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1cc(Cl)c3nncn3c1)CCO2	1783565233	QEGNSRWGMORUPC-GOSISDBHSA-N	417.809	-0.086	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CS(C)(=O)=O)[C@H]2C1	1786647622	VUJJKYOXASMJEO-ZQDZILKHSA-N	402.513	-0.416	30	20	HBED	
C#CCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](Cc3cnc[nH]3)NC(C)=O)C[C@@H]21	1792176159	RGGGKIIMCMCDCM-KANFNMMFSA-N	415.494	-0.150	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccc(=O)n1O	1794359856	GSTBRXSFIMZQSB-ZSBFGKGUSA-N	419.434	-0.202	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1)n1cncn1	1797742875	IKZHJNXQRIRVMF-HNUIMRNDSA-N	403.487	-0.100	30	20	HBED	
CN1N=C(C(=O)NC[C@@H]2CCN(C(=O)C#CC(=O)O)[C@H]2c2cccnc2)CCC1=O	1804124781	VYPKWDRWUUAEOZ-LIRRHRJNSA-N	411.418	-0.216	30	20	HBED	
N#CC1(C(=O)NC2CCN(C3CCN(C(=O)CN4C(=O)C=CC4=O)CC3)CC2)CC1	1834603642	MOZFYNLOJZIVFL-UHFFFAOYSA-N	413.478	-0.213	30	20	HBED	
Cn1nccc1C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835673030	RWFRWACMPFQKFP-FQEVSTJZSA-N	418.498	-0.228	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc[n+]([O-])c3)C2)C1	1837395165	RLKFIDSECXIREB-LAUBAEHRSA-N	419.478	-0.037	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cccc(N4CCOCC4)n3)C2)C1	1839807856	FSFUGKDBHKUPBK-OAQYLSRUSA-N	414.462	-0.379	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3c[nH]c4cnccc34)C2)C1	1840042131	CDSQCSGFZSHAOA-FQEVSTJZSA-N	412.402	-0.279	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)N3CCN(C)CC3)C2)C1	1840162814	INWJNNIHEPIDOQ-GPMSIDNRSA-N	414.572	-0.603	30	20	HBED	
C=CCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)[C@H]3SC(=N)NC3=O)C2)C1	1840173156	FQXUQSKFIVDRSG-RVZJWNSFSA-N	410.496	-0.179	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840814826	ZQTOKEBRALICTL-OXQOHEQNSA-N	422.482	-0.712	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1	500426019	RINIBWGTLLEIHJ-UHFFFAOYSA-N	405.480	-0.741	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)N[C@@H]2CCC(=O)N(C)[C@H]2c2ccnn2C)CC1	507924591	MKFZTELOZXMNIX-DNVCBOLYSA-N	417.514	-0.289	30	20	HBED	
C=CCNC(=O)CNC(=O)N[C@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1	537453731	DBNWMQDYVWJYFU-HNNXBMFYSA-N	403.487	-0.117	30	20	HBED	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC(NS(=O)(=O)NC)CC2)cc1	538826523	UJDSIBJGVWVMOL-UHFFFAOYSA-N	416.525	-0.191	30	20	HBED	
C[C@@H]1CN(C(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)C[C@H](C(N)=O)O1	542075136	WBCNSUNVUITTCW-QMTHXVAHSA-N	400.370	-0.077	30	20	HBED	
C=C(C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1	559006463	SQQNDGANPKXUGP-STQMWFEESA-N	420.561	-0.066	30	20	HBED	
CC[C@@H](CC#N)NC(=O)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)nc1	615214022	ZAXNAYNZVZNBCM-ZDUSSCGKSA-N	408.484	-0.090	30	20	HBED	
CC(=O)N[C@@H](CC(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1)C(N)=O	740741258	VSHOMUDIBCLLMF-OOJJEUIESA-N	409.468	-0.182	30	20	HBED	
CN(C[C@H](O)CO)C(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1	785114725	IHLDXTOVSHOHET-FDXCNZBMSA-N	412.468	-0.751	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N[C@@H](C)COC)sc(=Cc2c(C)cnn2C)c1=O	795188163	VXXSULGXOGOXEI-ZDUSSCGKSA-N	419.507	-0.748	30	20	HBED	
C=CCN1CC[C@H](OC(=O)CNS(=O)(=O)c2ccc(CNC(C)=O)s2)C1=O	798626465	JTYNPTWOCKLAMK-ZDUSSCGKSA-N	415.493	-0.007	30	20	HBED	
C#CCN=c1nc(N2CCn3nc(C)nc3C2)[nH]c(N2CCn3nc(C)nc3C2)n1	804531317	WIWVEVCIKTUFCV-UHFFFAOYSA-N	406.458	-0.821	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN(CC(=O)NC2CCCCC2)CC1)[C@@H]1CCCO1	809306878	WDMIMZFSRWQTBS-ROUUACIJSA-N	404.511	-0.124	30	20	HBED	
C[C@@H]1OCC[C@]1(O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1	1726766788	RRCDPTMSCSPAJN-LOUJCGABSA-N	411.484	-0.551	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(CCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1778848955	WEUBELXAVHNMHT-IBGZPJMESA-N	418.502	-0.569	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@]2(CCN(C(=O)[C@@H](O)N3CCOCC3)C2)C1	1779091034	CDPBFEDKNNMLEZ-XCKVFWMBSA-N	420.466	-0.821	30	20	HBED	
CS(=O)(=O)CCC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC(=O)O)C2	1782718621	UBOATMIPQFLJOJ-CXAGYDPISA-N	400.453	-0.977	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)CN(C)C(=O)C(=O)O)C2)C1	1782751010	AKRAVNYVQWJFEC-SCLBCKFNSA-N	412.443	-0.840	30	20	HBED	
C[C@@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(=O)n4[nH]cnc4n3)C[C@@H]21	1791259478	BRNZZPLGWRELGL-BLFANLJRSA-N	406.468	-0.671	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)N1C[C@H]3C[C@H]3C1)C2	1792490047	IYHYJWWSJWYAEL-QTGWFMJZSA-N	416.522	-0.225	30	20	HBED	
C=CCOCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNCP(=O)(O)O)C2	1793349560	ZJVJIQGWXZCICM-XOIINTDNSA-N	419.415	-0.716	30	20	HBED	
COc1ccc(COCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)cc1	1801108135	MDCYAUJOWVEPFG-VPTLXERWSA-N	416.430	-0.111	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CSCC(=O)O)C2)C1	1831402364	WQPDYMXAIQUBNP-KSSFIOAISA-N	414.480	-0.701	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)CC(N)=O)CCO2)C1	1831608952	IWVXPPBPXDYKNZ-SPYBWZPUSA-N	412.487	-0.245	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCO[C@]2(COCCN(C(=O)[C@@H]3C[C@H](O)CN3)C2)C1	1835101905	KWBMEXOKICJUTM-CNNODRBYSA-N	413.474	-0.783	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](N)CCC(N)=O)CCO2)C1	1835561193	YJWZVSQRSKMICS-XGHQBKJUSA-N	422.526	-0.196	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CNC(=O)O3)C2)C1	1839222810	BJADROXUCVCXCN-DEYYWGMASA-N	412.443	-0.648	30	20	HBED	
CCOC(=O)O[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044255	AQKXRRIXWIYJMW-FZKQIMNGSA-N	412.395	-0.908	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CC2(CCCN2C(=O)Cn2ccncc2=O)C1	1845767445	QCPWCEVBLZAZPF-PGNNWUFWSA-N	403.439	-0.024	30	20	HBED	
C=CCNC(=O)NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O	22457231	MZTCNCBJDCQXMB-UHFFFAOYSA-N	410.452	-0.039	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NCCNS(C)(=O)=O)cc1	41403542	FHICWWWFBXJOMH-UHFFFAOYSA-N	418.497	-0.903	30	20	HBED	
COc1ccc(S(=O)(=O)N2CC(NS(=O)(=O)N(C)C[C@H](C)C#N)C2)cc1	409506543	COFARFZEGOWHKP-GFCCVEGCSA-N	402.498	-0.006	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)NCCCN3CCC[C@@H]3C(N)=O)CC2)c1C#N	472198886	ZPVVXHCNNPUEGC-MRXNPFEDSA-N	402.503	-0.228	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2ncccn2)C1=O	473101571	FDEUSBOIRIGLQX-KBPBESRZSA-N	418.429	-0.176	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1	509946616	XZXVTVORFXKERS-NSHDSACASA-N	419.485	-0.836	30	20	HBED	
COc1ccccc1C=c1sc(=C(C#N)C(=O)NCC(C)C)n(CC(N)=O)c1=O	608911720	OESMSNXCZYIFLT-UHFFFAOYSA-N	414.487	-0.321	30	20	HBED	
NC(=O)[C@@H]1CCCN(CCCNC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1	726864061	QXBGPNUOZJPDCC-CYBMUJFWSA-N	407.496	-0.571	30	20	HBED	
C#CCN1CCN(C(=O)CN2CCN(Cc3cc(=O)n4ccsc4n3)CC2)CC1	748809760	JTMGTYJKMHYOBD-UHFFFAOYSA-N	414.535	-0.349	30	20	HBED	
Cc1nn(-c2cncc3nnnn23)c(C)c1CC(=O)OCCn1ncc(C#N)c1N	750330568	AELCZMMOAJTOBL-UHFFFAOYSA-N	407.398	-0.242	30	20	HBED	
CC(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C#N	756889034	YNZAPRYLFDRACZ-RRFJBIMHSA-N	407.471	-0.011	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2cc(Cl)ccc2[N+](=O)[O-])c(=O)n(C)c1=O	771891985	WCLSTQRDSZCLOF-UHFFFAOYSA-N	401.788	-0.042	30	20	HBED	
N#CC1(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)CCC1	784228270	DOMGMABUODXLAQ-LBPRGKRZSA-N	420.447	-0.207	30	20	HBED	
COC(=O)[C@H](Cn1ccnc1)NC(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1	807281983	AOPGHKFJYMPPJX-DOMZBBRYSA-N	405.436	-0.220	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)CC(C)C)CC1	810352046	FVIQSGKGUADADV-GOSISDBHSA-N	416.526	-0.233	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc(N3CCC[C@H](C(N)=O)C3)cc2)CC1	1261439761	VGHVQIAIAYKAEN-SFHVURJKSA-N	411.506	-0.105	30	20	HBED	
C[C@H](CC#N)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCNS(C)(=O)=O	1509953994	MVTSHHZMVZBFBJ-VXGBXAGGSA-N	404.518	-0.532	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N(C)[C@H](C)CC#N)n1CC(=O)N1CCOCC1	1510154386	UKPMLEHYEBEYLH-CHWSQXEVSA-N	413.504	-0.515	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CCC(=O)N1CCOCC1	1741679418	UDENUTPMYJLQIJ-AWEZNQCLSA-N	405.459	-0.606	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1C[C@@]1(O)CCO[C@H]1C	1741925698	JSHCBSMWDYGBHB-APYUEPQZSA-N	416.479	-0.130	30	20	HBED	
O=C1C[C@@H](C(=O)N2CC[C@@]3(CN(C(=O)C#CC4(O)CCCCC4)CCO3)C2)CN1	1783163159	QOOZDUYAPDTBMV-IIBYNOLFSA-N	403.479	-0.349	30	20	HBED	
Cn1ccc2c(O)ncc(C(=O)N3CCO[C@@]4(CCN(C(=O)C#CC(=O)O)C4)C3)c21	1783567123	QKQOHKDNLKBRMA-HXUWFJFHSA-N	412.402	-0.190	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H]3CCNC(=O)C3)C2)C1	1784031413	QHFLEGZJWURIEO-VDURCFSESA-N	404.467	-0.799	30	20	HBED	
CC(C)[C@@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN(C)C(=O)C(=O)O)C[C@@H]21	1784539484	UIZBMDYCVNZDKD-PWNZVWSESA-N	415.512	-0.537	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CCNC(=O)C3)C[C@@H]21	1786859673	AHGNLDVMDZWKNS-QZWWFDLISA-N	419.526	-0.226	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1ccccc1=O)C2	1795598667	TXYUKIBTJOALRW-HGKCTWBKSA-N	415.494	-0.280	30	20	HBED	
O=C(Cn1cnnn1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=C/C(=O)c1cccs1)C2	1795857326	XCKIZVLNPSQYDN-SHXSXUFKSA-N	416.463	-0.237	30	20	HBED	
CC#C[C@@H](CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(O)O)C2)c1ccc(O)cc1	1801051820	UXAIIAFZQJTOEZ-GGXPGOJBSA-N	402.447	-0.211	30	20	HBED	
CC(C)(C#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1C(=O)CSC1=S	1802103665	DJEWXBFJVUMHFJ-GNXNZQSNSA-N	410.521	-0.014	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830057682	KLIKNVSDPKBRJY-ACJLOTCBSA-N	412.443	-0.943	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830057693	KLIKNVSDPKBRJY-UGSOOPFHSA-N	412.443	-0.943	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CSCC(=O)O)C2)C1	1831434133	QXLHBWFDDUJJSX-KDOFPFPSSA-N	416.496	-0.148	30	20	HBED	
COC(=O)CSCC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1831438704	SASOOMXZDVGBAG-IBGZPJMESA-N	410.492	-0.238	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NC(C)=O)CCO2	1831465734	INQXAWJABPKHTC-QRWLVFNGSA-N	409.483	-0.604	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)CN4CCOCC4)CCO3)C2)CCC1	1835400086	QWWQUMOUGOIXEZ-FQEVSTJZSA-N	406.483	-0.531	30	20	HBED	
C[C@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)n1cccc1C=O	1835959880	FLWJAHDFACSEDN-QRWLVFNGSA-N	417.418	-0.594	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccn3cncc3c1)CCO2	1837082409	POOBUVCNHCCICL-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CSC(=N)N)C2)C1	1837396304	ATYZKZPFBPNMRQ-SCLBCKFNSA-N	414.528	-0.357	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3C)C2)C1	1837401039	STBMFCSUBLDHNB-GCKMJXCFSA-N	423.510	-0.363	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](C)NC(=O)CCC)CCO2)C1	1837670593	LTFXNKVLPXDFLG-CBGDNZLLSA-N	423.510	-0.214	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3C[C@@H](O)C3)C2)C1	1839173638	CPHDAIKBQSCZBE-GQIGUUNPSA-N	410.467	-0.277	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)CNC(=O)C(F)(F)F)CCO3)C2)CC1	1840202140	CMOYANFVFVQMGP-INIZCTEOSA-N	418.372	-0.575	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CCc3nc[nH]c3C1)CCO2	1840364450	IDPWQVZZWPPBQX-VBKZILBWSA-N	416.434	-0.941	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2)n1ccnn1	1840815401	OXUVINWRCHKZCE-BEFAXECRSA-N	402.455	-0.011	30	20	HBED	
N#CCC(=O)N1CC2(CCCN2C(=O)[C@H]2CSCN2C(=O)[C@@H]2CCC(=O)N2)C1	1845873684	WXGBZLWGDCVMHI-QWHCGFSZSA-N	405.480	-0.716	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(c3nccn4cnnc34)[C@@H](C)C2)C1=O	433568423	MLRRXVARSLCXPN-LBPRGKRZSA-N	412.410	-0.862	30	20	HBED	
N#Cc1cc(F)ccc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	444038956	QYHFWPLEOKZHOZ-ZIAGYGMSSA-N	403.457	-0.527	30	20	HBED	
C=CCN(C(=O)CCS(=O)(=O)NCC(=O)NC(C)C)[C@@H]1CCS(=O)(=O)C1	461891432	VYQPXUXVMXKMLR-CYBMUJFWSA-N	409.530	-0.978	30	20	HBED	
CCOC(=O)c1cnc(N2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)s1	462951420	ZVIWSAXZJUFAHS-UHFFFAOYSA-N	404.452	-0.085	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)N[C@H]3CCN(c4cnn(C)c4)C3=O)CC2)c1C#N	472064445	IKQLBIKHJAAULN-INIZCTEOSA-N	411.470	-0.029	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCCCNS(=O)(=O)c2ccc(C#N)nc2)cn1	507570047	TVSVWHUDKJOHKA-UHFFFAOYSA-N	406.449	-0.133	30	20	HBED	
COCc1nc([C@H]2COCCN2C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)no1	516608928	XGIOHGVZRHBYHH-CQSZACIVSA-N	421.435	-0.034	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@@]2(O)CCN(C)C2)cc1	547267552	CTWFRZKYCCGHFF-SFHVURJKSA-N	410.496	-0.386	30	20	HBED	
N#Cc1ccc(OCC(=O)OCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1	791227378	SMIBKTNWGPXHJT-MRXNPFEDSA-N	421.475	-0.188	30	20	HBED	
C[C@]1(c2ccc(Br)cc2)NC(=O)N(CC(=O)NCC(=O)NCC#N)C1=O	804822213	HVIULBCMZVVLHM-MRXNPFEDSA-N	422.239	-0.028	30	20	HBED	
Cc1ccc(C(=O)N2CCC(NS(C)(=O)=O)CC2)cc1S(=O)(=O)NCC#N	1115987961	QYANPKKIBBUAOF-UHFFFAOYSA-N	414.509	-0.049	30	20	HBED	
O=C1CC(C(=O)N2CC[C@@]3(CN(C(=O)/C=N/O[C@@H]4CCCCO4)CCO3)C2)=NN1	1778940127	WDACQQWUGPCEAC-DKWNYTONSA-N	407.427	-0.779	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1779105570	FFISNDQMFXARIG-GTUJHEALSA-N	410.471	-0.130	30	20	HBED	
Cn1nc(C(F)(F)F)cc1C(=O)N1CC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1779658537	YYPDFPGJBWMAIJ-INIZCTEOSA-N	414.340	-0.030	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782010390	LKCOHHQNTLSALP-PJIJBLCYSA-N	408.455	-0.704	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](CC)NC(N)=O)C[C@@H]21	1783531311	OUSNIQKNWOUHBF-VIDVPJGOSA-N	421.498	-0.729	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)NC(=O)NCC)C[C@@H]21	1784485515	OMGXZQBAYMLWSZ-WOYTXXSLSA-N	408.499	-0.288	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)NC(=O)CC	1793244033	WECGDWZHTNMQQB-DJVQXVKTSA-N	406.483	-0.651	30	20	HBED	
O=C(C[C@@H]1NC(=O)NC1=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/O[C@H]1CCCCO1	1798491663	CETXKKIAAJIYAP-APOKEXRKSA-N	421.454	-0.248	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCC2(CCCN(C(=O)CC[C@H](N)C(N)=O)C2)CC1	1809816802	YXISLSSRPVNVMQ-WRLNGNIRSA-N	419.526	-0.331	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)Cn2ccncc2=O)[C@H]1c1cccnc1	1812345729	WWCVBYVOFGJYDI-FOIQADDNSA-N	409.402	-0.568	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)CCNC(=S)NC)C3)C2)C1	1829668864	HMQVTBITYFOTDY-LJQANCHMSA-N	410.540	-0.107	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CC3(F)F)C2)C1	1829770242	GKCAODQPTDTOQY-BJNJMWPJSA-N	413.421	-0.044	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)n(C)n3)C2)C1	1831420603	YXAMBNPRCUCTLG-LIRRHRJNSA-N	408.455	-0.213	30	20	HBED	
COc1ncccc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1834133054	ZAOHUGOVVHYMNP-LJQANCHMSA-N	403.391	-0.752	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCNC3=N)CCO2)C1	1835632579	ZLHJYQMPUJWMCU-MAUKXSAKSA-N	413.544	-0.763	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCc3cncnc3)CCO2)C1	1836048488	JCPIRJPDYFWTAS-UTKZUKDTSA-N	416.478	-0.096	30	20	HBED	
C=C(C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1c[nH]c(=O)cn1)CCO2)C(F)(F)F	1838640990	IJJCGOWCRLRUEG-INIZCTEOSA-N	416.356	-0.042	30	20	HBED	
Cc1cc(CCC(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)ccn1	1840040966	IMMQVKFULSFGFH-OAQYLSRUSA-N	415.446	-0.133	30	20	HBED	
COc1ccccc1CC(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044824	ZNTRXZMLWDXBPJ-NRFANRHFSA-N	416.430	-0.218	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCCC12CN(C(=O)CN1CCS(=O)(=O)CC1)C2	1841624749	RWUFVFJRPRMTKX-HNNXBMFYSA-N	403.570	-0.125	30	20	HBED	
O=C(CN1C(=O)CNC1=O)N1CC2(CCCN2C(=O)C#CC2(O)CCCCC2)C1	1844282072	XWQNWMQHIIXWHF-UHFFFAOYSA-N	402.451	-0.560	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)N[C@H]3CCC(=O)NC3=O)n2)c(Cl)c1	440482286	AYKKCLVCWUMYES-NSHDSACASA-N	400.782	0.257	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CCS(=O)(=O)C[C@H]1C	467324770	RFXDHOUQTXSHMZ-GFCCVEGCSA-N	402.436	0.031	30	20	HBED	
COCCN1CCCN(C(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)CC1=O	471086165	LUYMVXYPBOREAE-UHFFFAOYSA-N	411.422	-0.215	30	20	HBED	
CCOC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	487113484	GISGJNWSEWBJNH-CHWSQXEVSA-N	424.479	-0.249	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)CCn3cc(S(N)(=O)=O)cn3)C2=O)cc1	489259171	UYYQMRNPBAHYQQ-MRXNPFEDSA-N	416.463	-0.290	30	20	HBED	
C=CCN(C(=O)c1cnc2c(c1C)c(=O)n(C)c(=O)n2C)[C@@H]1CCS(=O)(=O)C1	533499058	UYUGWARVJPDPLP-GFCCVEGCSA-N	406.464	-0.244	30	20	HBED	
C[C@H]1[C@@H](NC(=O)C(=O)Nc2ccn(-c3cccc(F)c3C#N)n2)CCS1(=O)=O	551599489	WDNNZLVLWCDEKG-GWCFXTLKSA-N	405.411	0.513	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NCc1ccc(OC)c(S(N)(=O)=O)c1	554705793	BOOKZXYRYAGIPG-UHFFFAOYSA-N	406.486	-0.461	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)NCCN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1	561415381	TUZGABBYOPQVTQ-NXNVCVFFSA-N	400.479	-0.324	30	20	HBED	
N#Cc1cc(NC(=O)C(=O)N2CCN3C(=O)C(=O)NC[C@@H]3C2)ccc1Br	590249789	DHUXHVGQPHLZNK-LLVKDONJSA-N	420.223	-0.572	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)c2ccc(NS(C)(=O)=O)cc2)C1=O	728344156	YTSOCUIKCXCLPO-UHFFFAOYSA-N	423.403	-0.239	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NC(=O)Nc2ccc(OC)cc2)CC1	761036795	JQRQBPBMSRNDGN-UHFFFAOYSA-N	409.468	-0.572	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)C(=O)Nc1ccc(CC)c(S(N)(=O)=O)c1	783347234	LMUCSBMUZWSKTD-UHFFFAOYSA-N	403.482	-0.448	30	20	HBED	
CC(=O)N1CCN(C(=O)[C@@H](C)OC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	831243487	JLUWUYJWGLGGAF-GFCCVEGCSA-N	422.463	-0.653	30	20	HBED	
CNC(=O)CCNC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1	918438028	CFTIJTYGTMOESH-KGENOOAVSA-N	409.468	-0.310	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2CCCN(S(N)(=O)=O)C2)[C@@H](C#N)C1	1137215174	OIWKLIHNLCLIFY-OLZOCXBDSA-N	401.489	-0.127	30	20	HBED	
Cn1cc(S(=O)(=O)N2CCC(NC(=O)NC3CCN(CC#N)CC3)CC2)cn1	1318679923	ZDSOXUUPBZXRRX-UHFFFAOYSA-N	409.516	-0.140	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1CC1(O)CCC1	1510222979	YGCUXZVVLKVMHH-DZGCQCFKSA-N	423.543	-0.020	30	20	HBED	
C[C@@H](C(=O)N1CCN(CCNS(=O)(=O)c2ccccc2)CC1)n1cnc(C#N)n1	1633506001	KOEZWGCKFKCZDR-HNNXBMFYSA-N	417.495	-0.167	30	20	HBED	
Cc1nnc(N2CCN(c3cc(C#N)ccn3)CC2)n1C[C@@]1(O)CCS(=O)(=O)C1	1726403617	PVUZBWZZEKHDSQ-SFHVURJKSA-N	417.495	-0.271	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@@H](N)CCC(N)=O)C2	1779333013	SPUHYYMXBKQLGY-GXYOHSSGSA-N	424.542	-0.334	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@H](C)n1cnnn1)CCO2	1781270896	OFOVLTRPOAYNMQ-KSSFIOAISA-N	406.443	-0.427	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)COc3ccc(O)nn3)C2)C1	1782672471	PVARIABBAVBDRR-AUUYWEPGSA-N	406.439	-0.018	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(CCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1784114875	ALCLVVPFOFDXBK-BCVDLATCSA-N	417.466	-0.787	30	20	HBED	
N#CCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1cn3c(nc1=O)SCC3)C2	1795419862	HLLCIXMIIZJDHG-XOIINTDNSA-N	417.491	-0.215	30	20	HBED	
CN(C)C(=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COc1ccccc1C#N)C2	1795466840	MYSKUEHQQWFNJY-JLVBRIDZSA-N	400.435	-0.385	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C#N)c[nH]1	1798693838	WNUBHWWNSBVYGT-FSDCSDTHSA-N	403.439	-0.759	30	20	HBED	
CC(=O)NCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1n[nH]c2ccc(C#N)cc12	1799885373	FNNLIHWOUXWWKP-ZSBFGKGUSA-N	410.434	-0.226	30	20	HBED	
CC(C)(C)OC(=O)NCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800778584	IWSLLLVDASJZGI-FVCICTRLSA-N	409.439	-0.421	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H](CNC(=O)Cn2cnnn2)[C@H]1c1cccnc1	1807610595	VXCSAYIVAITPOY-AQZVRURSSA-N	424.465	-0.368	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cccn3)C2)C1	1829765260	POJJOKVDYFOMQL-BBIZLLLXSA-N	417.466	-0.802	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3nc(C)cc3C)C2)C1	1831386291	DVRYIJGMYZMFLK-GHTZIAJQSA-N	418.494	-0.005	30	20	HBED	
Cn1c(C(=O)NC2CCN(C3CCN(C(=O)C#CC(=O)O)CC3)CC2)cccc1=O	1834086721	JZSSEKIWCMAYIK-UHFFFAOYSA-N	414.462	-0.342	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)CC[C@H](N)C(N)=O)CC2)CC1	1834733984	MJLRXEFPLKCGID-QAPCUYQASA-N	423.558	-0.258	30	20	HBED	
Cc1cc(C(=O)NCC(=O)N2CCOC[C@]3(CN(C(=O)CCC#N)CCO3)C2)no1	1835359760	GYLIGDCNTORYJA-IBGZPJMESA-N	419.438	-0.527	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CNCP(=O)(O)O)CCO2)C1	1835542295	KLRFORKERSCFLD-YOEHRIQHSA-N	419.415	-0.620	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)NC1CCN(C2CCN(C(=O)C(O)O)CC2)CC1	1835765444	JWHOJMDSPPWCOY-NNIWKIFQSA-N	412.487	-0.602	30	20	HBED	
COC(OC)C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837440585	NXLPOHVJUCPNEX-GUBFPNNNSA-N	412.487	-0.467	30	20	HBED	
C[C@@H](S)C(=O)N1CCC(OC2CCN(C(=O)[C@H](O)N3CCOCC3)CC2)CC1	1838405299	QJAGOYHZVVFSNK-KUHUBIRLSA-N	415.556	-0.046	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3nccn3)C2)C1	1839175576	RIFLICJOWOAZTK-IBGZPJMESA-N	421.454	-0.756	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1	1840039859	BRAZKSRDRUVFLV-NRFANRHFSA-N	411.414	-0.355	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](O)c3ccccc3)C2)C1	1840041633	YTFAABDNEHBLHB-AZUAARDMSA-N	402.403	-0.736	30	20	HBED	
C=CCC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	1848150870	RDJMNJXDFQXYPV-STQMWFEESA-N	400.439	-0.788	30	20	HBED	
N#Cc1c(F)cccc1-n1ccc(NC(=O)C(=O)N2CCC[C@H]2CS(N)(=O)=O)n1	440383656	UYMWLVXPHXSAQQ-NSHDSACASA-N	420.426	0.101	30	20	HBED	
CNC(=O)Cn1cc(NC(=O)C(=O)N2CCN(Cc3ccccc3)[C@@H](C#N)C2)cn1	446785520	MLZJZKHSEMSUJS-KRWDZBQOSA-N	409.450	-0.196	30	20	HBED	
C=CCNS(=O)(=O)c1cccc(C(=O)NCCCn2c(=O)ccn(C)c2=O)c1	468169756	MNWJSLCPRJKYSG-UHFFFAOYSA-N	406.464	-0.169	30	20	HBED	
C=CCOC[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)NC)c(C)c1)C(=O)OC	481607718	LGSSDPRTGGSLHM-ZDUSSCGKSA-N	406.482	-0.074	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N(C)C	540744446	KZKMBKCZABMQIA-UHFFFAOYSA-N	411.484	-0.640	30	20	HBED	
CCOC(=O)CN1CCCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	561401383	QTZYUQHEEASEHO-UHFFFAOYSA-N	408.480	-0.066	30	20	HBED	
COCCCN(CCO)C(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	564071066	MGPRCPBSNBMYSZ-KRWDZBQOSA-N	402.451	-0.367	30	20	HBED	
CC(C)(CNC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1)N1CCOCC1	583826120	VSFCQRRUABXTQA-UHFFFAOYSA-N	400.483	-0.171	30	20	HBED	
Cc1ccc(C(=O)N2CCN(CC[S@@](C)=O)CC2)cc1S(=O)(=O)NCC#N	754298751	NBXNCXLTRLNINT-AREMUKBSSA-N	412.537	-0.067	30	20	HBED	
CNC(=O)CN1CCC(NC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1	914782343	TWVARTWQODCMAG-UHFFFAOYSA-N	407.496	-0.558	30	20	HBED	
CN1CCN(C(=O)Cc2ccc(NC(=O)Cn3cc(C#N)c(O)nc3=O)cc2)CC1	1442095903	QPQPITDVBLHHNC-UHFFFAOYSA-N	410.434	-0.224	30	20	HBED	
N#Cc1ccc(N2CC[C@H](N3CCN([C@H]4CS(=O)(=O)C[C@H]4O)CC3)C2=O)cc1	1657881287	WDGDEHOMONPPFM-OKZBNKHCSA-N	404.492	-0.561	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(CCN(C(=O)/C=C\C(=O)NC3CC3)C2)C1	1778828269	IJKJABVBBUUYFU-IZRJCCQOSA-N	417.510	-0.067	30	20	HBED	
COc1ccc(C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)c(O)c1OC	1783562526	AMVQYVWWSNUYHQ-FQEVSTJZSA-N	418.402	-0.059	30	20	HBED	
O=C(CN1C(=O)CNC1=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#Cc3ccccc3)C[C@@H]21	1784950008	CSBBHFKORTWZNO-BZSNNMDCSA-N	424.457	-0.430	30	20	HBED	
Cc1cn(CC(=O)N2CC[C@@]3(C2)CN(C(=O)C(C)(C)C#N)CCO3)c(=O)nc1O	1785351065	GLWXSFQCVGFGDT-LJQANCHMSA-N	403.439	-0.363	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3nn[nH]c3C(F)(F)F)C[C@@H]21	1791078829	AOSHGBCFLOFVOG-GUBZILKMSA-N	415.328	-0.495	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)N1CCN(C)CC1)C2	1793345175	KGGLBXXJHBPJFR-FKSLSLAPSA-N	406.527	-0.750	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nc(C)c(C)[nH]c1=O	1794308132	DRPMXCACZWDKKR-LVQVYYBASA-N	402.451	-0.372	30	20	HBED	
C=CCC(F)(F)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(=O)n3[nH]cnc3n1)C2	1800544136	LDDNHHPYNVYGBS-GNXNZQSNSA-N	422.392	-0.168	30	20	HBED	
COC(=O)[C@H]1CC=CC[C@@H]1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800780982	BRWFXCZVASAWJQ-DTFBLWLJSA-N	404.419	-0.581	30	20	HBED	
Cc1cc(C(=O)NCC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C2(C#N)CCC2)no1	1801984902	UVWAZCRKEDXLPE-XOIINTDNSA-N	415.450	-0.004	30	20	HBED	
C#CCCC(=O)N1CC[C@@H](CNC(=O)c2cc(=O)n3[nH]nnc3n2)[C@@H]1c1cccnc1	1807949787	DNEJZYMSBLNQTO-KSSFIOAISA-N	420.433	-0.059	30	20	HBED	
CCNC(=S)NCC(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812880559	PKQHLMUVHYISST-RDTXWAMCSA-N	417.491	-0.341	30	20	HBED	
C[C@H](S)C(=O)NC[C@H]1CCN(C(=O)CN(C)C(=O)C(=O)O)[C@@H]1c1cccnc1	1813039749	AIEFLZOXCJWKPE-NJZAAPMLSA-N	408.480	-0.051	30	20	HBED	
COC(OC)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1831029494	QLOVSWHWKQVFGN-IBGZPJMESA-N	412.487	-0.656	30	20	HBED	
COC(=O)CSCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)S)C2)C1	1831448375	AVXCBAHBXGSQFE-WBMJQRKESA-N	406.526	-0.333	30	20	HBED	
Cc1c(C(=O)N2CCOC[C@@]3(CN(C(=O)CC#N)CCO3)C2)cn2[nH]cnc(=O)c12	1834763384	FUKMDZRXIKWBOA-LJQANCHMSA-N	414.422	-0.685	30	20	HBED	
COC(=O)NCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cccc(C#N)c1)CCO2	1838908709	OHLGRCIYJMCHSH-HXUWFJFHSA-N	416.434	-0.016	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)N(C)CC)CCO2	1839637221	BAHJGMCKATZAEQ-DCTNLQOOSA-N	422.526	-0.359	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCC(F)(F)C3)C2)C1	1840040793	YIWIZODJLYNPGT-GUYCJALGSA-N	400.378	-0.034	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCN3C(=O)C=CC3=O)C2)C1	1840157884	DCAOUWSEVFPDCG-FZKQIMNGSA-N	411.480	-0.924	30	20	HBED	
CC(C)(C)OC(=O)N1CCO[C@H](C(=O)N2CCCC23CN(C(=O)C#CC(=O)O)C3)C1	1841428683	BIFVJMHVVVVMCO-AWEZNQCLSA-N	421.450	-0.086	30	20	HBED	
Cn1c(=O)c2c(CC(=O)N3CC4(CCCN4C(=O)CC#N)C3)csc2n(C)c1=O	1842622876	DVFOAPJWSRYQKA-UHFFFAOYSA-N	415.475	-0.042	30	20	HBED	
CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	51768332	VIZMIVYRHMMKFW-SJLPKXTDSA-N	414.576	-0.461	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@@H](C(=O)NC)c2ccccc2)c1=O	53576921	BOVFSOZKZSMJEL-MRXNPFEDSA-N	413.434	-0.853	30	20	HBED	
C[C@@H]1CC(=O)C[C@H](C(=O)N2CCN(CC#N)CC2)[C@H]1C(=O)N1CCN(CC#N)CC1	468324631	XTORYKCPUAYHME-NEWSRXKRSA-N	414.510	-0.447	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)cc1F	489270795	RQMVUTPPMPRYQP-GJZGRUSLSA-N	403.457	-0.527	30	20	HBED	
COc1ccc(C#N)cc1NC(=O)C(=O)N[C@@H]1CCCN(S(=O)(=O)N(C)C)C1	509974028	QZTFUMBFODQEMH-CYBMUJFWSA-N	409.468	-0.108	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCN(C(=O)[C@H]3CCCN3C)CC2)CC1	539248891	GBFCYMYZIWYDRI-RTBURBONSA-N	404.559	-0.083	30	20	HBED	
N#Cc1ccc(OCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	553080426	JITAVGVEALIYSI-NVQRDWNXSA-N	412.406	-0.200	30	20	HBED	
CN(C)S(=O)(=O)c1ccc(NC2CCN(CC#N)CC2)c(S(N)(=O)=O)c1	587972880	JVXWDAINCFUSOU-UHFFFAOYSA-N	401.514	-0.016	30	20	HBED	
C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)N1C(=O)CCC1=O	603561444	HQJBGVXIBSQGII-ZDUSSCGKSA-N	404.448	-0.071	30	20	HBED	
COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1	771892425	SEDQAWSJMCRHBK-UHFFFAOYSA-N	418.435	-0.205	30	20	HBED	
C#Cc1ccccc1CC(=O)N1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	810417974	RXQVHJTVVUPOFB-GOSISDBHSA-N	403.504	-0.342	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(c3nccnc3C#N)C[C@H]2C)n1C	1117658981	YCNVTCLWZXBKCV-NEPJUHHUSA-N	405.488	-0.198	30	20	HBED	
CCn1cc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCO[C@@H](C#N)C2)cn1	1766950023	LFXAXEMZCYIAPL-OCCSQVGLSA-N	408.488	-0.118	30	20	HBED	
N#Cc1ccc(C(=O)N2CC[C@@]3(CN(C(=O)CN4CC(=O)NC4=O)CCO3)C2)cc1	1780693946	ZUFOPJCKYKVIKS-HXUWFJFHSA-N	411.418	-0.446	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@]2(CN(C(=O)c3nccnc3C(N)=O)CCO2)C1	1781394518	AJAHBEFVMBQDOG-BFUOFWGJSA-N	418.454	-0.180	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CNC(N)=O)C1	1783285876	BRKIHEXMXSFTRJ-AUUYWEPGSA-N	408.503	-0.550	30	20	HBED	
C[C@@H](C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/N3CCCCC3)[C@H]2C1)n1cnnn1	1788606374	MXACMYCXYLZAJE-DNXTYWCXSA-N	418.502	-0.315	30	20	HBED	
C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](CCO)NC(=O)OC(C)(C)C)C[C@@H]21	1790789520	CSSOAYDKYZHSFK-VGWMRTNUSA-N	409.483	-0.125	30	20	HBED	
CC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1792535599	DTSFFFGEIFDGTC-FTERWCRSSA-N	407.515	-0.038	30	20	HBED	
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1)n1ccnn1	1797744186	VLMAVWYXULJPIY-CFNOUOOVSA-N	403.487	-0.100	30	20	HBED	
O=C(N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/O[C@H]1CCCCO1)[C@@H](O)N1CCOCC1	1798493513	BFLBGFRIWUPPGR-ZRDPBAAOSA-N	424.498	-0.196	30	20	HBED	
N#Cc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CN2CC(=O)NC2=O)C3)cc1	1798920949	NRQVTVIZMRVDHM-JLVBRIDZSA-N	411.418	-0.687	30	20	HBED	
C[C@H](S)C(=O)NC[C@H]1CCN(C(=O)CN(CCO)CCO)[C@@H]1c1cccnc1	1813042038	WCWNKTNECRMQAB-YXJHDRRASA-N	410.540	-0.308	30	20	HBED	
N#CCC(=O)N1CCC(N2CCC(NC(=O)c3cc4n(n3)CCNC4=O)CC2)CC1	1834327437	MDWOGWLHLBIIOV-UHFFFAOYSA-N	413.482	-0.275	30	20	HBED	
O=C1C[C@@H](C(=O)N2CCOC[C@@]3(CN(C(=O)C#Cc4ccccc4)CCO3)C2)CN1	1835101683	DFDDSGGVJVFENH-XMSQKQJNSA-N	411.458	-0.369	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CN1CCOCC1)CCO2	1835393488	SGKHYGCJVRZBAW-IBGZPJMESA-N	413.540	-0.306	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3cnc[nH]3)C2)C1	1835674796	OCIJGTQWUHORSA-HXUWFJFHSA-N	418.498	-0.310	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1Cc3ccccc3O1)CCO2	1836652851	BKXLEPQQFVGIKR-DYESRHJHSA-N	414.414	-0.466	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCC(=O)OC)C2)C1	1837395268	VWJADPQLYPAZMG-FOIQADDNSA-N	412.483	-0.031	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(CO)on3)CCO2)C1	1838799165	PGSCEYNVDYVVCH-IFXJQAMLSA-N	407.423	-0.725	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC2(CCCN2C(=O)c2cc(=O)n3[nH]nnc3n2)C1	1843235382	SYSMSZRXSGOTHL-NSHDSACASA-N	402.415	-0.570	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)[C@@H](Cc1cnc[nH]1)NC(C)=O	1847803403	PNAMMIDKEXDLTP-ZSGPHXLJSA-N	401.467	-0.303	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3F)CC2)CCO1	409492736	RLZFRBLCBJAMOJ-CQSZACIVSA-N	411.459	-0.149	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NCCc2ccc(OCC(=O)NC3CC3)cc2)CCO1	409585344	OHACBANQDZJVSF-KRWDZBQOSA-N	408.480	-0.055	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)C(=O)NCCC#N	427899921	ZGZWKRINMSXHPA-UHFFFAOYSA-N	409.468	-0.400	30	20	HBED	
CCS(=O)(=O)N1CCN(C(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)CC1	460611229	DNJZLLYRCKDXBV-UHFFFAOYSA-N	417.451	-0.429	30	20	HBED	
N#CCNC(=O)CNC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1	511915448	GRHFTYMHZQTHGW-UHFFFAOYSA-N	419.385	-0.240	30	20	HBED	
N#C[C@@H](c1cccs1)N1CCN(C(=O)CN2CCN3C(=O)C(=O)NC[C@@H]3C2)CC1	537252884	QLFOKJHMKOKJIZ-CABCVRRESA-N	416.507	-0.900	30	20	HBED	
C[C@@H](CNC(=O)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1)S(N)(=O)=O	543815764	MYJACXUBWKUOFU-AWEZNQCLSA-N	407.496	-0.614	30	20	HBED	
C=C(C)CN1CCC(NC(=O)C(=O)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)CC1	557731430	OTYYPGRZIHPFNR-SFHVURJKSA-N	405.543	-0.092	30	20	HBED	
CNS(=O)(=O)C[C@H]1CCCN1C(=O)CNS(=O)(=O)c1cccc(C#N)c1	570735293	VJFBKDSCFKYNJI-CYBMUJFWSA-N	400.482	-0.623	30	20	HBED	
N#Cc1cnn(-c2ccc(C(=O)N[C@H]3CC(=O)N(CCN4CCOCC4)C3)cc2)c1N	609836086	JYTFYCYXPNQNMU-KRWDZBQOSA-N	423.477	-0.011	30	20	HBED	
COCCCOc1cccc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1	771896730	HYAZHTBNDNEACY-UHFFFAOYSA-N	410.452	-0.188	30	20	HBED	
N#Cc1cnn2c(O)cc(COC(=O)CCN3C(=O)[C@H]4[C@H]5CC[C@@H](O5)[C@@H]4C3=O)nc12	786366796	LPLGMQBRUKKPKX-MPTQWLOMSA-N	411.374	-0.098	30	20	HBED	
N#Cc1ccc(F)c(CS(=O)(=O)NCCC(=O)N[C@H]2CCS(=O)(=O)C2)c1	1320416527	FCRJRQSCAZPRNG-ZDUSSCGKSA-N	403.457	-0.190	30	20	HBED	
Cn1c(=O)[nH]c(NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C#N)c1=O	1649286035	ZVEMLFHRBQXWAI-UHFFFAOYSA-N	405.436	-0.422	30	20	HBED	
CN1CCN(c2nnc(-c3ccc(C#N)cc3)n2CC(=O)N2CCOCC2)CC1=O	1767522338	YAPZSNTYLMKJQZ-UHFFFAOYSA-N	409.450	-0.046	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)[C@@H](O)N3CCOCC3)CCO2)C1	1778971023	HQJNQAMOUQWZKB-RZQQEMMASA-N	411.499	-0.960	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1CCO[C@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779018743	FPRMBZWSJALEQY-WYCILAGTSA-N	405.499	-0.091	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@@H]3NC(=O)NC3=O)[C@H]2C1	1785154216	DNFXNETYANFIOD-CYDGBPFRSA-N	414.409	-0.224	30	20	HBED	
C=CCCc1ccc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C(O)O)C[C@@H]32)c(O)n1	1785772838	UBFTYVDHGOXLFB-RCBQFDQVSA-N	405.451	-0.190	30	20	HBED	
C#CCCCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)C[C@@H]21	1791438020	KFPVMDSPZBBRIR-VGWMRTNUSA-N	404.467	-0.242	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCc1nc(N)n[nH]1	1797624316	VRNZMLPUYAIROD-YWVIFJGQSA-N	418.502	-0.809	30	20	HBED	
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1)n1cnnn1	1797742894	JBFVMFGQRAMHDE-KKKOQGNTSA-N	404.475	-0.705	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@H](CNC(=O)CN2C(=O)CNC2=O)[C@H]1c1cccnc1	1804094697	LBJGEFCGGDAUMD-NORZTCDRSA-N	405.480	-0.043	30	20	HBED	
CCNC(=S)NCC(=O)N[C@@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825672196	ZOSNGKTXNWXFGZ-SECBINFHSA-N	409.493	-0.373	30	20	HBED	
CC(C)(C#N)C(=O)N1CCC(N2CCC(NC(=O)CN3CC(=O)NC3=O)CC2)CC1	1833709953	HUNZMMGEIIJYKG-UHFFFAOYSA-N	418.498	-0.340	30	20	HBED	
CN1CCCn2nc(C(=O)N3CCOC[C@@]4(CN(C(=O)CC#N)CCO4)C3)cc2C1	1834767920	ZRLJJQXREAPZJH-HXUWFJFHSA-N	416.482	-0.298	30	20	HBED	
NC(=O)[C@H](N)CCC(=O)N1CCC(OC2CCN(C(=O)C#CC3CC3)CC2)CC1	1836823331	BDHKFOSKRZQCDH-GOSISDBHSA-N	404.511	-0.009	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@@H](O)NC(=O)OCC)CCO3)C1	1837202392	TYELUXHYANJYGU-BEFAXECRSA-N	411.455	-0.527	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1839878491	BDDNFRDMOBEIPG-ORAYPTAESA-N	403.439	-0.519	30	20	HBED	
CC(C)N[C@H](C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)C(C)C	1840041948	RFAJATGGTQARQO-ICSRJNTNSA-N	409.483	-0.447	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCc4nc[nH]c4C3)C2)C1	1840044237	RPJBDQDZEDUGLC-JLTOFOAXSA-N	416.434	-0.941	30	20	HBED	
CNC(=O)Cn1cc(NC(=O)C(=O)N2CCN(c3cccc(F)c3C#N)CC2)cn1	448500071	XASKIGWFHRIPQF-UHFFFAOYSA-N	413.413	-0.073	30	20	HBED	
CC[C@@H](CNC(=O)CN=c1ccc(C#N)c[nH]1)NC(=O)CN=c1ccc(C#N)c[nH]1	497864691	YEZZPRJNRUDBHS-INIZCTEOSA-N	406.450	-0.401	30	20	HBED	
C=C(C)Cn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)CN2CCOCC2)CC1	517396320	GLCPCCPHKJAONS-UHFFFAOYSA-N	419.530	-0.027	30	20	HBED	
CC(C)(C(N)=O)N1CCN(C(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)CC1	538088550	ZPVFWAZUBNELRO-UHFFFAOYSA-N	424.465	-0.455	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCc2ccnc(N3CCOCC3)c2)C1=O	550501647	XFSIRHFYVIOVDN-MRXNPFEDSA-N	401.467	-0.220	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCC(=O)Nc2ccccc2)CC1	554441200	QPAPSKKLUCIDGW-UHFFFAOYSA-N	401.467	-0.422	30	20	HBED	
C=CCNC(=O)c1ccc(NC(=O)C(=O)NCCn2cc(C(=O)OC)nn2)cc1	556530941	NFQZSQLXDLIBTG-UHFFFAOYSA-N	400.395	-0.265	30	20	HBED	
CC(C)OCCS(=O)(=O)N1CCN(C(=O)C(=O)Nc2ccc(C#N)cn2)CC1	559656055	BDHAKVVIECVCIP-UHFFFAOYSA-N	409.468	-0.209	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)N2[C@H]3CC[C@H]2[C@@H](C(=O)OC)[C@@H]3C(=O)OC)CC1	581446349	QSUATYOAYNXQAF-CAOSSQGBSA-N	407.467	-0.295	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)N1CC[C@@H](Oc3ccc(C#N)cn3)C1)c(=O)n2C	590001094	JYNDWJZULDCCLU-CYBMUJFWSA-N	409.406	-0.620	30	20	HBED	
COc1cc(C#N)ccc1NC(=O)C(=O)NCCN1CCN(S(C)(=O)=O)CC1	613308328	ZQJWNUQBNGOEEK-UHFFFAOYSA-N	409.468	-0.801	30	20	HBED	
NC(=O)c1ccc(CC(=O)NCC#CCNC(=O)Cc2ccc(C(N)=O)cc2)cc1	683117866	RBKVBDBAWNTLSA-UHFFFAOYSA-N	406.442	-0.095	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)C2=NN(c3ccc(F)cc3)[C@@H](C(N)=O)C2)CC1	728533490	KSGQEWFAUWDKRI-QGZVFWFLSA-N	414.441	-0.861	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)CC1	735922797	JCMFDMLLKQDVIR-UHFFFAOYSA-N	404.492	-0.582	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H](C)[C@H]2CCCN(C(=O)OC)C2)CC1	808032632	ZMNWWVQWOWSUKW-CVEARBPZSA-N	423.514	-0.584	30	20	HBED	
C=CCNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1	849202886	XLDSJSOJNGVKDF-UHFFFAOYSA-N	409.464	-0.002	30	20	HBED	
CN(C(=O)CNS(=O)(=O)c1ccc(C#N)cc1)[C@@H]1CCN(S(C)(=O)=O)C1	1159209142	WWYWEPPHOAGJNK-CYBMUJFWSA-N	400.482	-0.671	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)N3CC[C@H](CS(N)(=O)=O)C3)C2=O)cc1	1312628171	ZGSXVLUMGVNLTA-HOTGVXAUSA-N	405.480	-0.021	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)N3CC[C@H](CS(N)(=O)=O)C3)C2=O)cc1	1312628173	ZGSXVLUMGVNLTA-JKSUJKDBSA-N	405.480	-0.021	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@H]2CCCCS2(=O)=O)CCO1	1555993188	KKYCBSBVDULWDV-HZSPNIEDSA-N	408.484	-0.075	30	20	HBED	
C=C(C(=O)N1CC[C@]2(CN(C(=O)CN(CCO)CCO)CCO2)C1)C(F)(F)F	1783208341	UZHROEQHLVDCRN-INIZCTEOSA-N	409.405	-0.779	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](O)CCSC)C2)C1	1783959273	CALLDSBQQCDNEC-NEPGBVGISA-N	411.524	-0.211	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/O[C@H]3CCCCO3)[C@H]2C1	1788661078	XMQJBOJDDQRYEG-YCUGTILBSA-N	407.423	-0.417	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cccc4c3NC(=O)C4)C[C@@H]21	1791077547	GUHOFZVMJWNGSE-BPUTZDHNSA-N	411.414	-0.138	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCS(C)(=O)=O)[C@H]2C1	1791770328	GBPDTYIUORZVGL-YHUYYLMFSA-N	416.540	-0.026	30	20	HBED	
N#Cc1ccc(CCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@@H]2C[C@H](O)CN2)C3)cc1	1792423977	NNASOJCLNODWRD-RVDAZCDBSA-N	412.490	-0.197	30	20	HBED	
CN(CC(=O)N[C@H]1CCc2nc(NC(=O)C3(C#N)CC3)sc2C1)C(=O)C(=O)O	1814479615	UMXRNHGFQGBEMJ-VIFPVBQESA-N	405.436	-0.098	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)c4cc(O)ncn4)CCO3)C2)CCC1	1831742308	PSURVMROHGMKLX-IBGZPJMESA-N	401.423	-0.054	30	20	HBED	
Cc1ccncc1CCC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1833014611	HHEIYRKGSKEWOK-OAQYLSRUSA-N	415.446	-0.133	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ncnn3C)CCO2)C1	1833844696	ZLKHIVXTTDTUIJ-KBXCAEBGSA-N	408.459	-0.314	30	20	HBED	
N#CCC(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cccc([N+](=O)[O-])c3=O)C2)C1	1834767723	WGBPBTYMFOBZPA-SFHVURJKSA-N	419.394	-0.873	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@]2(COCCN(C(=O)c3cc(O)n[nH]3)C2)C1	1837563481	YXEBQLZAPMQTJA-MVHAPSEQSA-N	417.422	-0.103	30	20	HBED	
O=C1C[C@H](C(=O)N2CCOC[C@@]3(CN(C(=O)C/N=C/c4ccco4)CCO3)C2)CN1	1837565511	VRRBNLCVHQFYOO-AMKVXVQZSA-N	418.450	-0.709	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)NC=O)C2)C1	1839175429	IYTVTDHOSHONSI-DNVCBOLYSA-N	411.455	-0.913	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc3ccnn3c1)CCO2	1839571462	UNVZYFFIKGOVJC-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN(C)C(=O)C(=O)O)CCO2)C1	1839704189	CAFIZYKRQBIBFZ-LIRRHRJNSA-N	411.455	-0.802	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1839878489	BDDNFRDMOBEIPG-BFUOFWGJSA-N	403.439	-0.519	30	20	HBED	
COC[C@@H](C)N/C(N)=N/CCOc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1	305770126	NORQUHDXUFLFGA-GFCCVEGCSA-N	422.529	-0.270	30	20	HBED	
N#Cc1cc(Cl)ccc1-n1ccc(NC(=O)C(=O)N[C@H]2CCC(=O)NC2=O)n1	440484635	GYMHNGQJCYJQHR-NSHDSACASA-N	400.782	0.257	30	20	HBED	
CCC(CC)NC(=O)[C@H]1CN(C(=O)C(=O)NCC(=O)NCC#N)c2ccccc2O1	508944000	WUMJBCVCFLTRGU-MRXNPFEDSA-N	415.450	-0.159	30	20	HBED	
C=C(C)CN1CCC(NC(=O)C(=O)N2CCC([C@@]3(C)NC(=O)NC3=O)CC2)CC1	557731234	LWBTYKZUBCISNU-HXUWFJFHSA-N	405.499	-0.020	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NCCNC(=O)Cc2cccc(F)c2)C1=O	560918289	JBXHOVLVSOGKHA-INIZCTEOSA-N	404.442	-0.154	30	20	HBED	
C[C@H](CC(=O)NCCOCCS(C)(=O)=O)/N=C1/NS(=O)(=O)c2ccccc21	742703635	KDNSMHDJXAGCIQ-GFCCVEGCSA-N	417.509	-0.319	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccccc2S(=O)(=O)CCN(C)C)CC1	767410904	GJFWFVPRMASKSW-UHFFFAOYSA-N	420.535	-0.471	30	20	HBED	
CN(C[C@H](O)CO)C(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1	785114727	IHLDXTOVSHOHET-XEMYWUMJSA-N	412.468	-0.751	30	20	HBED	
C#CCn1ccc(CN(CCOC)C(=O)C(=O)N[C@H](CC)C(=O)N2CCOCC2)n1	807778727	CLMATLHQXRAJOR-QGZVFWFLSA-N	419.482	-0.755	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CNS(=O)(=O)c2ccc(C)c(C)c2)CC1	810343592	LOGDEMGZUBORCW-UHFFFAOYSA-N	406.508	-0.525	30	20	HBED	
C#CCNC(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1	855196236	SASRLLBWFPGRNJ-CQSZACIVSA-N	421.475	-0.166	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCN2CCOC2=O)CCO1	1698493654	NWETWYYRMIAXGQ-ZIAGYGMSSA-N	424.483	-0.249	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(C#N)CC2)n1C[C@@]1(O)CCN(C)C1	1741919553	UXMYZJXSOZZMKP-CXAGYDPISA-N	411.532	-0.305	30	20	HBED	
CC(=O)N1CCN(CCn2c([C@@H]3CCOC3)nnc2N2CCO[C@@H](C#N)C2)CC1	1760622419	JBBYMDIIRWXFLM-SJORKVTESA-N	403.487	-0.325	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H]3CCCS3(=O)=O)C2)C1	1782951137	ADDYKHKYQWUZAF-RVKKMQEKSA-N	400.497	-0.015	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CNC(=O)N(C)C)[C@H]2C1	1783677020	QSWXDHVVUAKGEZ-JYJNAYRXSA-N	424.498	-0.253	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C3=NN(C)C(=O)CC3)C[C@@H]21	1784477690	JQDBIXCFKGCORS-JKQORVJESA-N	404.467	-0.387	30	20	HBED	
N=C1NCCN1CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C/N=C/c3ccco3)C[C@@H]21	1786842943	CYQTYJZLDRFWTK-MLHPTJDYSA-N	416.482	-0.482	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc4n(n3)CCCC4)[C@H]2C1	1788355954	GWVPJSGBWLIRPN-QRTARXTBSA-N	400.435	-0.099	30	20	HBED	
CC(C)[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](O)N1CCOCC1)C2	1793383736	BPHRIPNWLQCEJZ-PFFSRIRZSA-N	401.529	-0.819	30	20	HBED	
N#CCc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CC[C@H](N)C(N)=O)cc1	1795636251	ZVUWKXOBNQRFSA-ZMMAXQRCSA-N	413.478	-0.451	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1ccncc1=O	1800198793	XUSIWDOCOVDEMT-BASYENTBSA-N	404.467	-0.594	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@@H]1CNc3ccccc3O1)C2	1800777135	GTHFJBNONBLMOO-VWEBPMOJSA-N	413.430	-0.073	30	20	HBED	
COc1ccc([N+](=O)[O-])c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)n1	1800778381	QXHAHLVRYARIJW-CULMDFNYSA-N	418.362	-0.710	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccn(C)c3)C2)C1	1829764780	VDJASUOIYWNENH-NYPGBQQYSA-N	416.478	-0.047	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnoc3COC)C2)C1	1831392837	PEWOVGMULRVTBA-YWZLYKJASA-N	421.450	-0.071	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C(=O)OCC)CC3)C2)C1	1831402053	MJQIMPGQCXQQKD-OXQOHEQNSA-N	422.478	-0.176	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](O)N3CCOCC3)C2)C1	1839842745	FKNNSRFQYIOAOD-ILZDJORESA-N	411.499	-0.694	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@@H]2CCNC(=O)C2)CCO3)c1	1840232351	UXQFSHZFIPNPFK-FOIQADDNSA-N	415.450	-0.517	30	20	HBED	
CCS(=O)(=O)N1CC(CNC(=O)c2ccc(C)c(S(=O)(=O)NCC#N)c2)C1	439960317	ZDPSWPOLHPDPSM-UHFFFAOYSA-N	414.509	-0.192	30	20	HBED	
Cc1nc(CN2CCN(C(=O)C(=O)Nc3cnn(-c4ncccc4C#N)c3)CC2)n[nH]1	440756025	MBMIPUOKJZCHKD-UHFFFAOYSA-N	420.437	-0.152	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)C1=O	523313081	YJMYHYXHJVESJX-OLZOCXBDSA-N	413.452	-0.842	30	20	HBED	
CC(C)(C)n1cc(C#N)c(=NC(=O)C(=O)N2CCN(c3nc(N)ns3)CC2)[nH]1	539199818	MCCAUUPCZUHNEI-UHFFFAOYSA-N	403.472	-0.347	30	20	HBED	
COC(=O)c1cn([C@@H]2CCCN(C(=O)C(=O)Nc3nn(C(C)C)cc3C#N)C2)nn1	547292886	HOSBPIWANPNOEH-CYBMUJFWSA-N	414.426	0.516	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)C(=O)NC[C@H]3CC(=O)N(C4CC4)C3)C2=O)cc1	553906748	HRTONJVUBDCSRR-AEFFLSMTSA-N	423.473	-0.098	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@H](C)C(=O)NC(=O)NCC(F)(F)F)C1=O	726042327	HZESZPLPURLSQF-SSDOTTSWSA-N	408.289	-0.717	30	20	HBED	
C#CCOc1ccc(NC(=O)C(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)cc1	731124535	ROUVPVDDGRYJMU-UHFFFAOYSA-N	412.446	-0.070	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2csc(CC)n2)c1=O	758077035	MGIFFMLASMRXAY-UHFFFAOYSA-N	414.512	-0.076	30	20	HBED	
Cc1[nH]c(C#N)cc1C(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	1141918293	VEEYCCJRWKOJBG-ZDUSSCGKSA-N	400.482	-0.531	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cnn3c2C[C@@H](CNC(C)=O)CC3)CC1	1323296782	WJGQENGDAFVZBZ-INIZCTEOSA-N	400.483	-0.911	30	20	HBED	
CCCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@](F)(C#N)C1	1547248402	OULKGDPPGDVYGB-XHDPSFHLSA-N	401.468	-0.144	30	20	HBED	
CN[C@H](CC(=O)N1CCO[C@@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1)C(=O)O	1779065111	RHGDGQMBCFIPSN-IIBYNOLFSA-N	421.494	-0.422	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@@]2(CCN(C(=O)c3cc(=O)nc4cccnn34)C2)C1	1780058294	VIGXSHJRVPUMLG-NRFANRHFSA-N	407.430	-0.054	30	20	HBED	
C#CCCCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](O)N3CCOCC3)C[C@@H]21	1791440517	QNBZXAAFDUDXER-CGBFIWBNSA-N	407.511	-0.190	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)C2	1792484198	IENIKTDEJSBNFT-MBAYECHTSA-N	419.400	-0.252	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnn3ccncc13)C2	1792489042	AMJVZJSWEXJZDV-GXDSFMDGSA-N	424.461	-0.209	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nc(C)c(C)[nH]c1=O	1794308131	DRPMXCACZWDKKR-JONQDZQNSA-N	402.451	-0.372	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCNC(=O)C1)C2	1799306863	PLZCVIGLRXDACL-ZXFNITATSA-N	407.467	-0.388	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC2(CCN(C(=O)Cn3cnnn3)CC2)C1	1804853417	DRQQHPYGXWIBCE-PLNGDYQASA-N	401.471	-0.237	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)COC)C2)C1	1829762882	UYLKWHIJZYXTLL-AQZVRURSSA-N	409.483	-0.416	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)COC)CCO2	1831615138	OHYHWNSWNDPDAY-FRWFVBGZSA-N	409.483	-0.416	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cncn1C)CCO2	1834328932	WOIVXGOHOMZTLP-HXUWFJFHSA-N	420.466	-0.001	30	20	HBED	
NC[C@H](N)C(=O)N1CCC(N2CCC(NC(=O)/C=N/O[C@@H]3CCCCO3)CC2)CC1	1835767824	TXSMPMMNZLQXCO-TYEVOWRTSA-N	424.546	-0.627	30	20	HBED	
N#CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc3n(n1)CCCNC3=O)CCO2	1836779647	QIFLXMHWJMMCCL-LJQANCHMSA-N	416.438	-1.000	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1	1837771322	XBFAZLZLQRUIJN-UHFFFAOYSA-N	400.453	-0.882	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccnnc3O)CCO2)C1	1838366491	KYMODESYFFLMBW-LIRRHRJNSA-N	404.423	-0.710	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1)n1ccnn1	1838740291	JSISKCQOTXZDFM-IFXJQAMLSA-N	413.438	-0.191	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](O)C(C)C)C2)C1	1839173213	FHMYBUKUQPMWKC-PXNSSMCTSA-N	412.483	-0.031	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C4CC4)on3)C2)C1	1840040816	ZCMJKFRHADKZQO-LJQANCHMSA-N	403.391	-0.290	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccc4ccnn34)C2)C1	1840044592	NFKMTQRHSPGISP-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CN(C)C(=O)C(=O)O)C2)C1	1840294669	ICXKYZGHJOHHQA-FQEVSTJZSA-N	423.466	-0.821	30	20	HBED	
Cn1cc(S(=O)(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)c(=O)n(C)c1=O	10762792	VRGSQLZGZSPNGO-UHFFFAOYSA-N	417.491	-0.148	30	20	HBED	
COC(=O)[C@H]1CNC(=O)CN1CC(=O)N1CCN([C@H](C#N)c2cccs2)CC1	447916835	PUJZCQWUZSZTBR-ZIAGYGMSSA-N	405.480	-0.570	30	20	HBED	
C[C@@H](CNC(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O)S(C)(=O)=O	517254596	ZTBIARSAKPLYCV-WFASDCNBSA-N	406.464	-0.675	30	20	HBED	
COCCOCCOCCS(=O)(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1	549207338	VSHPLHPXKBMPDS-UHFFFAOYSA-N	415.516	-0.268	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc3c(c2)NC(=O)CO3)CC1	674195091	OAKSAFGIVXFQFN-UHFFFAOYSA-N	401.423	-0.598	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N[C@H]1CCN(CCN2CCOCC2)C1	734467267	HGQCCTJLPNEMTO-HNNXBMFYSA-N	421.523	-0.752	30	20	HBED	
CCS(=O)(=O)NCCNC(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21	742531287	DWHRGCNUQRGIOI-LLVKDONJSA-N	402.498	-0.441	30	20	HBED	
CN(C[C@H](O)CO)C(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1	785114698	HYTMFNRZSXQMTF-FDXCNZBMSA-N	412.468	-0.751	30	20	HBED	
CC(C)C[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CC(=O)N(C)C(=O)C1	819727715	IQAORULAGDTBEK-CYBMUJFWSA-N	406.464	-0.033	30	20	HBED	
CCS(=O)(=O)N(C)CCCNC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	915299875	WLXRYPSHKDIBRD-UHFFFAOYSA-N	416.525	-0.097	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)NC(=O)CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1	1339650899	UFIXGUVPELQXPO-CZPYZCIJSA-N	403.416	-0.084	30	20	HBED	
CC(C)NS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CCO[C@H](C#N)C1	1360313919	VKZWPKWWULRGCO-CYBMUJFWSA-N	406.472	-0.208	30	20	HBED	
CCc1ccccc1NC(=O)CN1CCN(C(=O)Cn2c(=O)[nH]cc(C#N)c2=O)CC1	1613878717	MCGZWZKSFYQMTK-UHFFFAOYSA-N	424.461	-0.246	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](C(=O)N2CC[C@]3(CN(C(=O)CC#N)CCO3)C2)[C@@H](O)C1	1781111172	CDIJJPVOYUBGRO-AVYPCKFXSA-N	422.482	-0.042	30	20	HBED	
C#CCCCC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CN(CCO)CCO)C1	1781840958	NIMUUIOLOMTRMU-WIYYLYMNSA-N	409.527	-0.410	30	20	HBED	
C=C1CC(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CNCP(=O)(O)O)C[C@@H]32)C1	1783460398	KXCIIJDFFKUDQQ-QEJZJMRPSA-N	401.400	-0.343	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(C#N)c[nH]3)C[C@@H]21	1788473750	LDIDARBIGIPZAV-GZIXRCOHSA-N	419.438	-0.456	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3C[C@H](O)CN3)C[C@@H]21	1789891944	BEUKKJMACMRVSK-WOYTXXSLSA-N	409.483	-0.802	30	20	HBED	
C[C@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc4n(n3)CCNC4=O)C[C@@H]21	1791260574	XEAYLCPKBHLVBS-ASHKBJFXSA-N	407.496	-0.462	30	20	HBED	
N#CCc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CN2CCNC2=N)C3)cc1	1799641727	GLHXWSLIPYMTPV-IZZQQSIFSA-N	410.478	-0.204	30	20	HBED	
O=C(O)C#CC(=O)NC[C@H]1CCN(C(=O)CN2CCOCC2)[C@@H]1c1cccnc1	1812876508	OHNJBXFDDRROBJ-OXQOHEQNSA-N	400.435	-0.492	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812881830	BFKWZBNYNFBLJV-JSNMRZPZSA-N	417.418	-0.209	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3nnc(C)o3)C2)C1	1831393884	QOLNDQCNBHXDEK-AUUYWEPGSA-N	406.439	-0.585	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)n3cncn3)C2)C1	1831437296	BESHJRRVRPQTGR-FRQCXROJSA-N	407.471	-0.113	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCS(C)(=O)=O)C2)C1	1831438430	QXOHCZAWHSIDLE-YJBOKZPZSA-N	418.512	-0.531	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CNC(=O)C1)CCO2	1839868446	YWCDXRJVXRCOAC-JXFKEZNVSA-N	409.483	-0.438	30	20	HBED	
Cc1cc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)ccc1C#N	443959373	HQKJIBHASOQOJY-UHFFFAOYSA-N	404.448	-0.151	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cn(C)nc2C(F)(F)F)CC1	446670902	FJSWOLPKCKDNFF-UHFFFAOYSA-N	402.377	-0.176	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NC[C@@H](C)CN1CCOCC1	460595926	FCNQSRHZDCOZND-CQSZACIVSA-N	411.466	0.470	30	20	HBED	
COC(=O)C[C@H]1CN(C(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)CCO1	494265752	RPFLBBRESPHYFY-HNNXBMFYSA-N	412.406	-0.073	30	20	HBED	
CN1CCN(CCCCNC(=O)C(=O)N2CCN(c3ccc(C#N)cn3)CC2)CC1	551165189	RTWMEXAFOQSIBU-UHFFFAOYSA-N	413.526	-0.254	30	20	HBED	
C[C@@H](CNC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1)CN1CCOCC1	569391960	NTLGWFSJSFXOBK-INIZCTEOSA-N	400.483	-0.314	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@@H]2C[C@@H](C)N(c3cnn(C)c3)C2=O)C1=O	685173417	PJEIEMZAHUNPIH-YUELXQCFSA-N	402.455	-0.725	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)Nc1ccn(CCN2CCOCC2)n1	731334928	CDACCKYWPYOZGW-UHFFFAOYSA-N	418.479	-0.108	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCN(c3cnn(C)c3)C2=O)c1	735477881	WHGWAAOGTNVCCT-MRXNPFEDSA-N	401.448	-0.133	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccccc1NC(=O)Cn1cnnn1	744874497	YRDSKWNFYCINLG-NSHDSACASA-N	401.383	-0.131	30	20	HBED	
CNC(=O)C1CN(C(=O)C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)C1	768345156	ZNPQOJFTBDJOKO-QNGOZBTKSA-N	421.479	-0.358	30	20	HBED	
C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NCCC#N	772930925	HFOPJHNTXQQVDZ-HZMBPMFUSA-N	403.844	-0.059	30	20	HBED	
N#Cc1cnn2c(O)cc(COC(=O)c3ccc(S(=O)(=O)NCCO)s3)nc12	783850319	BYHWCYZMFUEECJ-UHFFFAOYSA-N	423.432	-0.004	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)NCCC(=O)N1CCN(c2ccccn2)CC1)[C@@H]1CCCO1	804082152	UXFKSPXPWADEKN-SJORKVTESA-N	413.478	-0.467	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)NC2COCCOC2)c1	815698322	GYGDGABQIFFTII-PGMHBOJBSA-N	424.479	-0.031	30	20	HBED	
Cn1c(=O)c2ccc(C(=O)NS(=O)(=O)Cc3ccc(C#N)cc3)nc2n(C)c1=O	916179719	SJNMGPGVJAPPAY-UHFFFAOYSA-N	413.415	-0.236	30	20	HBED	
CC(=O)N1CCC(NC(=O)Cn2cc(CN3CCOCC3)cc(C#N)c2=O)CC1	1189392039	VUEKSTGXOXKUAY-UHFFFAOYSA-N	401.467	-0.321	30	20	HBED	
C[C@@H](C#N)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccn(C)n1	1508423945	JVBIJKNOXIFTKN-DZGCQCFKSA-N	422.515	-0.011	30	20	HBED	
CNC(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(c2ccc(C#N)cn2)CC1	1554485377	SIVFRADBPXRHIV-OAHLLOKOSA-N	423.481	-0.041	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779020593	SWRDHMQFAJWHGN-DWFIAKGDSA-N	423.514	-0.561	30	20	HBED	
N#Cc1cccc(C(=O)N2CC[C@@]3(C2)CN(C(=O)[C@@H](O)N2CCOCC2)CCO3)c1	1780597781	YRLFRERCFXKAPN-TZIWHRDSSA-N	414.462	-0.348	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@]2(CN(C(=O)CN3CCN(C)CC3)CCO2)C1	1781394919	KMXWDZLSPKBAMD-XLIONFOSSA-N	409.531	-0.135	30	20	HBED	
C=C(C(=O)N1CC[C@]2(C1)CN(C(=O)[C@H](O)N1CCOCC1)CCO2)C(F)(F)F	1783207816	WJGWAQGZYYSJLM-HOCLYGCPSA-N	407.389	-0.415	30	20	HBED	
COC(=O)[C@H]1CC[C@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)C1	1784084934	XFGLHAOEFRPQRY-QXKUPLGCSA-N	406.435	-0.357	30	20	HBED	
CS(=O)(=O)CCC(=O)N1CC[C@@]2(C1)CN(C(=O)C/N=C/c1ccco1)CCO2	1784745619	NNZYCNFKBQPMSL-HDAJJNEKSA-N	411.480	-0.037	30	20	HBED	
O=C1C[C@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC4(O)CCCCC4)C[C@@H]32)CN1	1790857246	UNVQXMVSDBQECP-XSLAGTTESA-N	417.506	-0.199	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2[C@H]3CC[C@@H]2C[C@H](NC(=O)CN2CCS(=O)(=O)CC2)C3)c1	1799418131	RGVRSMQSTKYKNW-MUJYYYPQSA-N	419.507	-0.131	30	20	HBED	
C[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)NC(=O)c1cnccn1)C2	1800984629	BPLRUZVWISFNPT-BAYHKCFCSA-N	407.496	-0.497	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)CN1C(=O)C=CC1=O)CC2	1825674982	RAWYQRPCXKCDIP-VIFPVBQESA-N	402.388	-0.932	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc4n(n3)CCC4)C2)C1	1831396465	MQMPJGMWMQEYPP-IIBYNOLFSA-N	416.478	-0.062	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCN(C)C(C)=O)C2)C1	1831418160	AKYLMZCOHPRGQJ-OXJNMPFZSA-N	411.499	-0.098	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc(O)nc3O)C2)C1	1831425306	STGLWLQFHNNBNZ-BFUOFWGJSA-N	422.438	-0.451	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccncc3=O)C2)C1	1831434035	POKGAUHMQJLCQF-OXQOHEQNSA-N	420.466	-0.709	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)CS(C)(=O)=O)CC2)CC1	1834569137	PMBMVRXOOAKJOP-OAHLLOKOSA-N	413.540	-0.359	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)/C=C/C(=O)OCC)CCO2)C1	1834769582	MLAVLHQNENBLRA-ZSUOFZKHSA-N	408.451	-0.400	30	20	HBED	
C[C@H](Cn1cncn1)C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1835810169	MCJYPKIDZYVPJL-OAHLLOKOSA-N	416.482	-0.426	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc[n+]([O-])cc3)CCO2)C1	1838332006	ZLCGNZOJXYBZOI-OXJNMPFZSA-N	403.435	-0.572	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc4cn[nH]c4cn3)C2)C1	1840042185	GGLDNCCIBNEWIG-IBGZPJMESA-N	413.390	-0.884	30	20	HBED	
N#CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CN1C(=O)CSC1=S)CCO2	1840895656	FUXSATHBWFQHAP-MRXNPFEDSA-N	412.493	-0.783	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NCCOc2cccc(F)c2)c1=O	53576778	NLVRNERROGBRGP-UHFFFAOYSA-N	404.398	-0.122	30	20	HBED	
CCn1cc(-n2c(=C(C#N)C(=O)[C@H]3CCOC3)sc(=Cc3ccnn3C)c2=O)cn1	488983374	RBFUCCWTEIIFIU-ZDUSSCGKSA-N	424.486	-0.042	30	20	HBED	
CS(=O)(=O)N1CC[C@@H](CNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1	510185268	NEHSZCZUNDCBJL-ZDUSSCGKSA-N	414.509	-0.110	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2cccc(OCCOC)c2)c(=O)n1C	515452065	SDTAMULIGKGJFH-UHFFFAOYSA-N	417.487	-0.262	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H]2CCN(CC(F)(F)F)C2)CC1	551284132	IHPYZPIHKILMOX-AWEZNQCLSA-N	419.448	-0.567	30	20	HBED	
Cn1cc(N2CC[C@@H](OC(=O)C/N=C3/NS(=O)(=O)c4ccccc43)C2=O)cn1	732313908	DXOGVMZVTPHFJD-CYBMUJFWSA-N	403.420	-0.193	30	20	HBED	
N#Cc1ccc(CNC(=O)COC(=O)[C@@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)cc1	746570149	NQQTYOOAROIPOA-HZPDHXFCSA-N	419.459	-0.247	30	20	HBED	
COCCn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2c[nH]c(C(=O)OC)c2)c1=O	753360324	URMICGRUFMASQW-UHFFFAOYSA-N	416.459	-0.547	30	20	HBED	
CCOC(=O)CON=C(C(=O)NCc1ccc(S(N)(=O)=O)s1)c1cc[nH]n1	770822377	CSIURKWHQBPYHP-UHFFFAOYSA-N	415.453	-0.281	30	20	HBED	
COc1cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc(Cl)c1O	771896733	HYGJUNXJMHWNKR-UHFFFAOYSA-N	402.816	-0.236	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(-n2ccnc2)cc1	771897959	LNRCGHNVUOVOET-UHFFFAOYSA-N	402.436	-0.028	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cnn(CC(OCC)OCC)c2N)CC1	773933123	SYOFMBJCNHBBNK-UHFFFAOYSA-N	420.514	-0.238	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(-n3ccnc3)cc2)CC1	803349803	BRLGHMGNIUHDIU-UHFFFAOYSA-N	410.478	-0.065	30	20	HBED	
C=CCNS(=O)(=O)c1cc(C(=O)N2CCN(S(=O)(=O)NC)CC2)ccc1F	808021496	PNUMEUJXTVPBFZ-UHFFFAOYSA-N	420.488	-0.488	30	20	HBED	
CSc1nc(O)c(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)cc1C#N	1292654753	IZTNOTPTAMHIPR-OLZOCXBDSA-N	412.493	-0.392	30	20	HBED	
Cn1cc(-c2nnc(N3CCO[C@H](C#N)C3)n2C[C@H]2CCN(S(C)(=O)=O)C2)cn1	1696854581	OXYJXZCULZSJNV-DZGCQCFKSA-N	420.499	-0.311	30	20	HBED	
N#CCCC(=O)N1CCO[C@@]2(CCN(C(=O)c3cc4n(n3)CCCNC4=O)C2)C1	1778378783	GYJBDMUXEAHRFV-IBGZPJMESA-N	400.439	-0.236	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N1CC[C@@]2(CN(C(=O)CN(CCO)CCO)CCO2)C1	1778886614	RTFHAJHCKGYRRF-GHTZIAJQSA-N	409.527	-0.129	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)c3ccc(-n4cccn4)nc3)C2)C1	1779691444	TVIJWRIVNACSBF-HXUWFJFHSA-N	409.402	-0.201	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@H]1COc3ccccc3O1)CCO2	1783558196	UAXKTEOBIPIDPX-UZLBHIALSA-N	400.387	-0.256	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(C(=O)O)ncn3)C[C@@H]21	1784478681	FUIZEOYMGFEOEJ-FHIRATQRSA-N	416.434	-0.194	30	20	HBED	
CCS(=O)(=O)CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795597279	BQJHSLQWKCNAPG-MIFYACCESA-N	414.528	-0.707	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CSc1nc[nH]n1)C2	1795602337	INBQVYRUFWAELT-AGGWBTHJSA-N	421.527	-0.232	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CSCC(=O)O)C2	1797709492	JUJDLDDPNSYXDY-ZWUHOBOKSA-N	400.497	-0.033	30	20	HBED	
COC(=O)[C@H]1CC[C@H](C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)CC1	1800774212	SPFSJGANYBVVSO-RDIUIHEESA-N	406.435	-0.357	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@H](CNC(=O)CN(C)C(=O)C(=O)O)[C@H]1c1cccnc1	1812393382	JEQSEIOSEAKBHY-NJZAAPMLSA-N	408.480	-0.051	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc[nH]n3)C2)C1	1829762995	XALBBSMBHHPONR-ZRHASKPBSA-N	403.439	-0.662	30	20	HBED	
O=C(C#Cc1ccc(Cl)cc1)N1CCOC[C@@]2(C1)CN(C(=O)C(O)O)CCO2	1830388921	WDYKTZWKGYLUNO-LJQANCHMSA-N	408.838	-0.541	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccc(=O)n3O)C2)C1	1831387664	RPGXHLOVSSJYRA-YWZLYKJASA-N	419.434	-0.806	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NC(C)=O)C2)C1	1831418885	HEMMLFLKBWYVQK-YWZLYKJASA-N	411.499	-0.051	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1conc1C)CCO2	1834330356	HPCPKOYTLFOOJC-BBIZLLLXSA-N	418.450	-0.089	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H]3CCC(=O)N3)CCO2)C1	1835305492	FXCBIBCKFRRWIS-QRWLVFNGSA-N	421.498	-0.997	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)no3)C2)C1	1839174964	GLMHVTPTVMVJLG-IBGZPJMESA-N	423.422	-0.040	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)COC(=O)C(F)(F)F)C2)C1	1840161399	NRZVBHQECUBQCI-IINYFYTJSA-N	414.402	-0.133	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)COC(=O)C(F)(F)F)C2)C1	1840842536	NBTMURAGSKNRBO-MRXNPFEDSA-N	406.357	-0.038	30	20	HBED	
CCOC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	487113488	GISGJNWSEWBJNH-STQMWFEESA-N	424.479	-0.249	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(C(=O)Cc3c(F)cccc3C#N)CC2)CC1	505374859	IYVLMSMLTDCYER-UHFFFAOYSA-N	409.487	-0.124	30	20	HBED	
N#Cc1ccc(Cn2cnc(NC(=O)C(=O)N3CC[C@@H](NC(=O)NC4CC4)C3)n2)cc1	546908111	WGQSTBNZFHJSDL-MRXNPFEDSA-N	422.449	0.199	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCc2ccc(N3CCN(C)CC3)nc2)C1=O	559561973	MWMFHNGDRIMSRW-QGZVFWFLSA-N	414.510	-0.305	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@H](C)C(=O)NC(=O)NCc2ccccc2)C1=O	726043843	TUEBYYKTCWXRHE-GFCCVEGCSA-N	416.390	-0.079	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CCc2ccc(S(=O)(=O)NC)cc2)CC1	728533970	DQWOWYAINAXSIM-UHFFFAOYSA-N	406.508	-0.579	30	20	HBED	
O=C1N=C(NN=C2C(=O)N(Cc3ncon3)c3ccc(Br)cc32)NC1=O	765594895	YKAXAZPRBBJJSR-UHFFFAOYSA-N	418.167	-0.315	30	20	HBED	
CC(C)[C@@H](CNC(=O)C(=O)NCCNc1ccc(C#N)cn1)N1CCN(C)CC1	786650228	NFEVEVAKVOSQCI-QGZVFWFLSA-N	401.515	-0.130	30	20	HBED	
C#CCn1ccc(CN(CCOC)C(=O)C(=O)Nc2c(OC)ncnc2N(C)C)n1	789788453	RZPXRVGHVOAXCS-UHFFFAOYSA-N	415.454	-0.005	30	20	HBED	
C[C@@H](C#N)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)O	1301969644	ZSLLBAYXESPLFU-QWHCGFSZSA-N	400.505	-0.022	30	20	HBED	
CCCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@](F)(C#N)C1	1547248399	OULKGDPPGDVYGB-IAQYHMDHSA-N	401.468	-0.144	30	20	HBED	
CCS(=O)(=O)NCCn1c([C@H]2CCOC2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1617395960	OYNCHPOGSVGLSR-GOEBONIOSA-N	423.543	-0.102	30	20	HBED	
CN1CCN(c2ncccc2CNC(=O)NCCn2cc(C#N)c(O)nc2=O)CC1	1667774658	IGFDORZBLAYLMQ-UHFFFAOYSA-N	412.454	-0.533	30	20	HBED	
N#CCCC(=O)N1CCO[C@]2(CCN(C(=O)c3cc4n(n3)CCCNC4=O)C2)C1	1778378789	GYJBDMUXEAHRFV-LJQANCHMSA-N	400.439	-0.236	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C1(C#N)CC1)C2	1779201753	VWDATWRVADSKSD-FRIZHTMISA-N	408.455	-0.131	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)c3cc(CO)on3)C2)C1	1780390635	JKYJEARJDPQYOR-ZRHASKPBSA-N	404.423	-0.531	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)c3nc4ccc(F)cn4n3)C2)C1	1782570264	HZAOIARUTURFHK-GOSISDBHSA-N	401.354	-0.600	30	20	HBED	
N#CC1(C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)[C@H](O)N2CCOCC2)C3)CCC1	1783126775	DWJFVZIEYBASRT-LLGFUMIMSA-N	420.510	-0.155	30	20	HBED	
COC(=O)[C@@H]1CC[C@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)C1	1784084933	XFGLHAOEFRPQRY-QRJUGERDSA-N	406.435	-0.357	30	20	HBED	
CN[C@@H](CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](S)C(C)C)[C@H]2C1)C(=O)O	1784534516	RLGCEXGWKRAKOC-YGJAXBLXSA-N	401.529	-0.017	30	20	HBED	
CN[C@@H](CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21)C(=O)O	1786895311	JNLVDCUORARWQK-VZTHYTPZSA-N	423.514	-0.500	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CC#N)C1	1795085434	HJTDTNZQMRVVCP-JRBZFYFNSA-N	422.482	-0.283	30	20	HBED	
N#CC1(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2cc4n(n2)CCCNC4=O)C3)CC1	1795408760	MQUGFYANBVLFFK-YWVIFJGQSA-N	412.450	-0.476	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=C\C(=O)NC1CC1)C2	1797713199	GOBCERRXPHIEFY-SPKCMLFXSA-N	405.495	-0.016	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)[C@@H]3CCC(=O)N3)C4)c2c1	1799883343	IZPSIEOBXPDVDI-VLWCASSMSA-N	422.445	-0.084	30	20	HBED	
Cc1cc2nnc(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)C#CC(=O)O)c(C)n2n1	1800778459	ZFFOBDLEORJTMJ-IVWMJMPLSA-N	412.406	-0.968	30	20	HBED	
C[C@@H](NC(=O)c1ccccc1)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800778803	QUBTVTWQDQHBRN-JNNRSPCRSA-N	413.430	-0.518	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCCCC1=O	1800891591	HGZTVYVEGUZSNM-IBRLJDPESA-N	418.494	-0.553	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCC2(CCCN(C(=O)CN3CCNC3=N)C2)CC1	1809739859	YDVPCOBKBSOJQE-PLNGDYQASA-N	416.526	-0.084	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812881601	WREBERPTVOKNKS-XUWXXGDYSA-N	415.450	-0.117	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@H](O)N4CCOCC4)C3)C2)C1	1829668973	MIVICRDRKMBDOH-AZUAARDMSA-N	409.483	-0.940	30	20	HBED	
Cn1nccc1C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1834236463	CZXAUONREBZWSW-CCULFSDZSA-N	418.498	-0.038	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(OC)OC)C2)C1	1837393135	LDSGANYAYHOZGE-KUHUBIRLSA-N	400.472	-0.365	30	20	HBED	
O=C(C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/O[C@H]3CCCCO3)CCO2)C1)C1CC1	1837527161	YFGHFRSHQKOUOF-MKMCAPMPSA-N	423.466	-0.049	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@]3(CN(C(=O)Cn4nccn4)CCO3)C2)c1	1839236985	QCILLFRYHQFJQD-FQEVSTJZSA-N	410.434	-0.080	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cccc4[nH]ncc34)C2)C1	1840041746	GLSHEKRARNAXJW-HXUWFJFHSA-N	412.402	-0.279	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)CCc3cccnc3)C2)C1	1840041959	RUVJIYPJPBTUJQ-FQEVSTJZSA-N	401.419	-0.441	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=S)NCC)C2)C1	1840169395	BETYXQABUDFPSE-IBGZPJMESA-N	410.540	-0.270	30	20	HBED	
C=CCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(=O)nc4cccnn34)C2)C1	1840174378	ZQMWQHLASWLWMW-HXUWFJFHSA-N	413.434	-0.264	30	20	HBED	
COC(=O)[C@@H]1[C@@H](O)CCCN1C(=O)C(=O)Nc1nn(-c2ccc(C#N)cn2)cc1C	445199343	TVGCDUHAPMMCLD-ZFWWWQNUSA-N	412.406	-0.089	30	20	HBED	
COC(=O)[C@H]1CNC(=O)CN1S(=O)(=O)c1cc(Br)cc(C#N)c1	447926179	AASUGZODKHIITG-LLVKDONJSA-N	402.226	-0.017	30	20	HBED	
Cn1cc(N2CC[C@H](NC(=O)C(=O)N3CCN(c4ccc(C#N)cn4)CC3)C2=O)cn1	504571749	YGOFNIULCWRKOM-INIZCTEOSA-N	422.449	-0.743	30	20	HBED	
C[C@@H]1C[C@@H](NC(=O)CNS(=O)(=O)c2cccc(C#N)c2)C(=O)N1c1cnn(C)c1	589438703	RLLPZKHOVRDYOI-MLGOLLRUSA-N	416.463	-0.120	30	20	HBED	
N#C[C@@]1(F)CCN(C(=O)C(=O)Nc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)C1	615632448	OVMDLGOZYBPRFU-KRWDZBQOSA-N	423.426	-0.790	30	20	HBED	
COCCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccc(OCC#N)c2)CC1	749667463	SCYDZNRIPGXDGS-UHFFFAOYSA-N	403.439	-0.566	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CCN(Cc2ccccc2)S(C)(=O)=O)CC1	792264511	PYBNVSLZWBUYPJ-UHFFFAOYSA-N	414.553	-0.467	30	20	HBED	
C=CC[C@@H](NC(=O)C(=O)NCCN1CCN(S(C)(=O)=O)CC1)c1ccncc1	793744237	OXDLNYLVXCEOTI-MRXNPFEDSA-N	409.512	-0.492	30	20	HBED	
C#CCN=c1nc(N(C)[C@@H](C)C[S@@](C)=O)[nH]c(N(C)[C@H](C)C[S@](C)=O)n1	804612392	PZZIYLPYPAVFOJ-KKHKCVFJSA-N	400.574	-0.255	30	20	HBED	
C#CCN=c1nc(N2CC[C@H](n3cncn3)C2)[nH]c(N2CC[C@H](n3cncn3)C2)n1	804623343	MGFMCDWHLCMAGJ-GJZGRUSLSA-N	406.458	-0.576	30	20	HBED	
CS(=O)(=O)N1CC[C@H](Cn2c([C@H]3CCOC3)nnc2N2CCO[C@H](C#N)C2)C1	1712703776	KUTGRASUXBDQIR-SOUVJXGZSA-N	410.500	-0.208	30	20	HBED	
CCN(C)C(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@](F)(C#N)C1	1766363785	MTXPGUMXBKHTFP-ABAIWWIYSA-N	401.468	-0.191	30	20	HBED	
C=C(C(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H](O)NC(=O)OCC)CCO2)C(F)(F)F	1783207543	MRYBXQQVTJMTOT-IAQYHMDHSA-N	409.361	-0.001	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1cccc(-n3cncn3)c1)CCO2	1783563022	LWBVCVNHCHOLJV-FQEVSTJZSA-N	409.402	-0.201	30	20	HBED	
CNC(=O)CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C[C@@H]21	1784410549	KOMMVYJKLFTFIE-UVPRUDIVSA-N	410.471	-0.369	30	20	HBED	
C#CC(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC)C2)C1	1785518265	WWXIIHZDDASZPG-FOIQADDNSA-N	423.466	-0.094	30	20	HBED	
N#CCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccccc1C(=O)OCCO)C2	1795084265	SNKWNYHEEUOXDH-ZSBFGKGUSA-N	401.419	-0.047	30	20	HBED	
COc1cc(C#N)cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C(=O)N(C)C)C3)c1	1798574318	ZSKVKTPCVPWKFZ-SCAQPMJSSA-N	400.435	-0.142	30	20	HBED	
CCOC(=O)c1cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)ccn1	1798687025	OFUYWSRFMFPICB-ZSBFGKGUSA-N	415.402	-0.451	30	20	HBED	
C=CCC(F)(F)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nccnc1C(N)=O)C2	1800545436	DZKGFEHBFYAJBY-ZSBIGDGJSA-N	409.393	-0.010	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@@H](CNC(=O)CN(C)C(=O)C(=O)O)[C@H]1c1cccnc1	1812393380	JEQSEIOSEAKBHY-CORIIIEPSA-N	408.480	-0.051	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccc(=O)n3O)C2)C1	1831421688	PDLNEJUWLOVPLK-QRWLVFNGSA-N	421.450	-0.253	30	20	HBED	
COc1cccc(CC(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)n1	1832772862	ZEIWTJHIOQPHCM-FQEVSTJZSA-N	417.418	-0.823	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](N)c3ccccn3)CCO2)C1	1835695161	JUULTYHVCXGFCF-PLMTUMEDSA-N	416.478	-0.424	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccnn3)C2)C1	1839225078	XFQCVJBZYKHBCY-QAPCUYQASA-N	408.459	-0.465	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCCS1(=O)=O)CCO2	1839785414	QOACPDCSDQFNAH-HEHGZKQESA-N	406.526	-0.662	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CCCC23CN(C(=O)CN(C)C(=O)C(=O)O)C3)c1	1844726989	VGMAGEPVDZIXSN-UHFFFAOYSA-N	414.418	-0.073	30	20	HBED	
Cc1ccc(S(=O)(=O)N(C)C(C)C)cc1NC(=O)C(=O)NCC(=O)NCC#N	508952162	UTKYLWQELZUJET-UHFFFAOYSA-N	409.468	-0.282	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(C(=O)C(=O)Nc3ccc(C#N)cc3)CC2)CC1	518142368	INTGTSQFCFUSBN-UHFFFAOYSA-N	420.495	-0.867	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(OC)c([N+](=O)[O-])c2)CC1	542073344	UBBUJZJWXVIIGQ-UHFFFAOYSA-N	405.411	-0.012	30	20	HBED	
CNC(=O)CN1CCC(NC(=O)C(=O)N2CCN(c3ccccc3C#N)CC2)CC1	550808487	ZBBHKWMMTBOLSK-UHFFFAOYSA-N	412.494	-0.467	30	20	HBED	
CNC(=O)[C@H]1CN(C(=O)C(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3F)C2)CCO1	554151796	SZCFBNBDYRHJHF-RHSMWYFYSA-N	417.441	-0.244	30	20	HBED	
COCC1(O)CCN(C(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1	565386037	QWJNWEMCADQEJM-KRWDZBQOSA-N	414.462	-0.225	30	20	HBED	
Cc1ccc(C(=O)NCC(C)(C)NS(C)(=O)=O)cc1S(=O)(=O)NCC#N	609461745	JWMXSVAKGQENFL-UHFFFAOYSA-N	402.498	-0.146	30	20	HBED	
CN(C)C(=O)CN1CCN(C(=O)COC(=O)Cc2cccc(OCC#N)c2)CC1	760634811	XZLNRZQLHKYERC-UHFFFAOYSA-N	402.451	-0.093	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)CC1	761037415	PVAXTPPFOBVJMG-UHFFFAOYSA-N	414.509	-0.886	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2c(C)[nH]c(C(=O)OCC)c2C)CC1	769406029	KJDPVZATMNRNHI-UHFFFAOYSA-N	410.496	-0.136	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN(c2cnn(C)c2)C(=O)C1)c1cc[nH]n1	772342109	HUFAVGSWQUMJQF-UHFFFAOYSA-N	403.399	-0.698	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NCCn2ncnn2)c1	774434524	BHZTXWJMONQTGQ-KGENOOAVSA-N	420.455	-0.759	30	20	HBED	
C#C[C@H](NCC(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1)[C@@H]1CCCO1	775789217	LBTUWMUWSLKANU-HOTGVXAUSA-N	410.496	-0.105	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)NCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)[C@H]1CCCO1	793825685	HRCASWDODPWRDK-HUUCEWRRSA-N	422.482	-0.521	30	20	HBED	
Cn1c(C#N)ccc1C(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	1441796436	KBDCSHDDZHIPEY-ZDUSSCGKSA-N	400.482	-0.829	30	20	HBED	
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3CC(O)(CC#N)C3)CC2)cc1	1658382260	YGAQKELKJQTJMR-UHFFFAOYSA-N	420.491	-0.318	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1C[C@@]1(O)CCOC1	1761235469	AKKZMRDUWDACEE-BEFAXECRSA-N	403.487	-0.256	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CC[C@@]2(C1)CN(C(=O)CN1CCOCC1)CCO2	1779064714	MNNAIWTZWISNSJ-JOCHJYFZSA-N	419.522	-0.153	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1779319098	UNUQJNBHIPCRPE-MAETVRKBSA-N	423.514	-0.561	30	20	HBED	
C[C@@H](NC=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC3(O)CCCCC3)C[C@@H]21	1789877379	QILNWWNSAXEFCW-OWSLCNJRSA-N	405.495	-0.201	30	20	HBED	
COc1ncccc1CCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1794098365	YWWKCGWEEIWZDE-CCWDJLKJSA-N	401.419	-0.300	30	20	HBED	
Cn1cnc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/O[C@@H]2CCCCO2)C3)n1	1794591665	SBYDQTUREFCNDR-XMXMKSKSSA-N	406.443	-0.453	30	20	HBED	
C=CCC(F)(F)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNCP(=O)(O)O	1795521776	LVKAVQZDYWXXHU-PTEHBNRSSA-N	411.342	-0.488	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=C\C(=O)NC1CC1)C2	1797713200	GOBCERRXPHIEFY-UBEROKGFSA-N	405.495	-0.016	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)CN(C)C(C)C)C2)C1	1829773753	SYAWBIGAGSXRKH-IZRJCCQOSA-N	422.526	-0.359	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)NS(=O)(=O)CC)CCO2	1831329353	OEOVIXXBZSWGRZ-MAUKXSAKSA-N	415.512	-0.816	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCN(C)C(C)=O)C2)C1	1831418166	AKYLMZCOHPRGQJ-UZLBHIALSA-N	411.499	-0.098	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ncc(F)cc1F)CCO2	1831967530	IIAKJWNRXGXWLD-SFHVURJKSA-N	409.345	-0.482	30	20	HBED	
C#CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)[C@H]3CNC(=O)C3)CC2)CC1	1833468620	CYWFOWHIHPMRKY-HZPDHXFCSA-N	404.511	-0.268	30	20	HBED	
N#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)C(F)(F)F)C2)C1	1835364360	RWXOQUGSJVJUIR-HNNXBMFYSA-N	406.361	-0.575	30	20	HBED	
CN(C)CC(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1	1837489639	OYRNJMIAODAJQK-OAQYLSRUSA-N	407.511	-0.297	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CCO[C@]2(COCCN(C(=O)c3nc[nH]n3)C2)C1	1837527098	JTTUDQLDKSNVFU-PEFQUGFMSA-N	422.442	-0.596	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1837700485	PTQQYDDMTKPXTO-VBKZILBWSA-N	415.450	-0.353	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(CN(C(=O)CNC(C)=O)CCO2)C1	1839860180	FSTCHJAVRNFRMG-IBGZPJMESA-N	411.455	-0.912	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CCC[C@]2(CNC(=O)C2)C1	460719016	QCLQZGWSJREPSR-FQEVSTJZSA-N	407.434	0.515	30	20	HBED	
N#Cc1ccc(N2CCC[C@@H](NC(=O)C(=O)N3CC[C@H](S(N)(=O)=O)C3)C2=O)cc1	514967152	WOYHRQRFICEMRY-LSDHHAIUSA-N	419.463	-0.941	30	20	HBED	
Cn1c(=O)nc(O)c2nc(CCC(=O)N3CCN(c4cccc(C#N)n4)CC3)[nH]c21	545492881	WGRKXLYSCOLSDW-UHFFFAOYSA-N	408.422	-0.090	30	20	HBED	
N#Cc1ncn(CCNC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1	557740161	OTDBDODSCUKWEY-UHFFFAOYSA-N	419.467	-0.330	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)N2CCN(CCn3cncn3)CC2)c1	562149273	CBBKSPZEDUCOEV-UHFFFAOYSA-N	403.468	-0.728	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C)c(OC)c2)c(=O)n1CC(N)=O	566717858	KDXPEYCNTLKNOZ-UHFFFAOYSA-N	414.487	-0.259	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@H]2CCCN(c3ccnn3CC)C2=O)C1=O	573961157	CDIUVIVMWASXDI-GJZGRUSLSA-N	416.482	-0.240	30	20	HBED	
Cc1nc(CN2CCN(C(=O)C(=O)Nc3ccccc3-n3cnc(C#N)n3)CC2)n[nH]1	574947477	GFOHGKGVKHHOEU-UHFFFAOYSA-N	420.437	-0.152	30	20	HBED	
CCN(CC)CC(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	575168359	LUKZODPNEOEICZ-UHFFFAOYSA-N	421.523	-0.151	30	20	HBED	
C#Cc1cccc(NC(=O)CN(C)S(=O)(=O)N2CCN(S(C)(=O)=O)CC2)c1	754313787	GHDSLYUZCSZTMG-UHFFFAOYSA-N	414.509	-0.640	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)N2CCNC(=O)C2)c1	918286783	MFDHBKOFWLAPNM-XSFVSMFZSA-N	407.452	-0.604	30	20	HBED	
C=C(Cl)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS(=O)CC1	1286631119	ZGYCUNKOEUZSHE-LBPRGKRZSA-N	423.948	-0.068	30	20	HBED	
Cc1cc(F)cc(C#N)c1S(=O)(=O)NCCN1CCN(S(C)(=O)=O)CC1	1462910871	JJEXTCLWKGPCRA-UHFFFAOYSA-N	404.489	-0.139	30	20	HBED	
N#Cc1cn(CC(=O)N[C@H](Cc2ccccc2)C(=O)N2CCOCC2)c(=O)nc1O	1632455006	MCGBDOUKUXVPNE-MRXNPFEDSA-N	411.418	-0.593	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CNC(N)=O)C2	1780739436	DFSYKDKXNWNXDS-AUUYWEPGSA-N	410.471	-0.322	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1cc3cccnc3nc1O)CCO2	1783562916	KMTKYKCGBIOWET-HXUWFJFHSA-N	410.386	-0.133	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CSCC(=O)OC)C[C@@H]21	1784477519	GBFXTIASBAVNIE-UGUYLWEFSA-N	412.508	-0.089	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN)[C@H]2C1	1786798990	GEUNEWXYVIINLD-JONQDZQNSA-N	408.499	-0.159	30	20	HBED	
C=C(C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](N)CCC(N)=O)C[C@@H]21)C(F)(F)F	1790881686	JCXHGAIQPZBOQW-CYDGBPFRSA-N	406.405	-0.323	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1CCOCC1	1795468907	DKGGMFGYSPJIQA-SFNKJDCFSA-N	409.527	-0.129	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1CCOC1=O	1797167014	DYKCEERARZYUEK-SCAQPMJSSA-N	421.498	-0.300	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@@H]1CNc2ccccc2O1	1797679566	WGTSISVGNWYJBW-VWEBPMOJSA-N	413.430	-0.073	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCC(=O)NC1)C2	1797810243	MRLDWZDGRATRAZ-JZXCRQHLSA-N	422.482	-0.369	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)CNC(N)=O)C4)c2c1	1799886170	KXIMURFQWKMKAC-DRXBFXEBSA-N	411.422	-0.694	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3noc(C)n3)C2)C1	1831387549	QPPSXDGSGZGNDS-AUUYWEPGSA-N	406.439	-0.585	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cccc(=O)n3C)CCO2)C1	1833869306	IYGUAGWVKYBPRT-HRAATJIYSA-N	417.462	-0.506	30	20	HBED	
Cc1ccc(OCC(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cc1	1835164446	ZVZNJSODJDCOMQ-OAQYLSRUSA-N	416.430	-0.082	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1=C(C)OCC1)CCO2	1836267423	GCQGBCJIBPNMFO-OLEQZPESSA-N	419.478	-0.005	30	20	HBED	
CCNC(=S)NCC(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1839656158	GHBYOQTWDDHFBL-LJQANCHMSA-N	423.539	-0.379	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)CCCc3cccnc3)C2)C1	1840044478	YMZAKJUCVGWGGW-NRFANRHFSA-N	415.446	-0.051	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840814216	VESWEFZUQLDPCF-YWZLYKJASA-N	421.498	-0.156	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC12CN(C(=O)Cn1cnnn1)C2	1847069423	NFOZHQGPLFILFV-AWEZNQCLSA-N	417.470	-0.207	30	20	HBED	
COc1cc(OC)cc(-n2nnnc2CN(C)c2c(C#N)c(=O)n(C)c(=O)n2C)c1	433626520	YDBYAZQQQZNVDE-UHFFFAOYSA-N	412.410	-0.415	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(Cl)cc2F)c(=O)n1CC(N)=O	526081992	IZFKQWSHDCHISY-UHFFFAOYSA-N	420.853	-0.007	30	20	HBED	
COCCN1CCC[C@H]1CNC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1	552937792	PBARCAXBJUODGI-KRWDZBQOSA-N	400.483	-0.171	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1CC(=O)N(C)C	586115527	UZFVRSWPTKLGQJ-UHFFFAOYSA-N	416.507	-0.931	30	20	HBED	
COC(=O)CN(CC#N)S(=O)(=O)c1ccc(OC)c([C@@]2(C)NC(=O)NC2=O)c1	610151165	FXBIMQVKXWTXQS-MRXNPFEDSA-N	410.408	-0.563	30	20	HBED	
COc1ccccc1C=c1sc(=C(C#N)C#N)n(CCNS(C)(=O)=O)c1=O	727163417	BNHCGJBOYVXFGH-UHFFFAOYSA-N	404.473	-0.506	30	20	HBED	
COc1ccc(C=c2sc(=C(C#N)C#N)n(CCNS(C)(=O)=O)c2=O)cc1	727163999	JVPWYPUHVGPYKW-UHFFFAOYSA-N	404.473	-0.506	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccccc2C(=O)N(C)C)CC1	749666830	MHYUSPWHHHXWOE-UHFFFAOYSA-N	401.467	-0.227	30	20	HBED	
O=C1N=C(NN=Cc2ccc(OCCn3cc(C(=O)O)nn3)c(Cl)c2)NC1=O	765593727	IQPAVOOBYLQTNF-UHFFFAOYSA-N	405.758	-0.355	30	20	HBED	
C[C@@H]1CN(c2ccccc2C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CCO1	771890366	PTMWUUBZBQVDJF-CYBMUJFWSA-N	421.479	-0.379	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@@H](CS(=O)(=O)N(C)C)C(F)(F)F)C1=O	809248971	AIMXQZQWSMRJHA-QMMMGPOBSA-N	415.346	-0.671	30	20	HBED	
CS(=O)(=O)N1CCC(C(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2C#N)CC1	816128297	DBZWVDPIEJKISR-UHFFFAOYSA-N	416.437	-0.057	30	20	HBED	
CNS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)[C@H](C)CC#N	1729741211	RWBRMDFWSDGBII-NEPJUHHUSA-N	404.518	-0.532	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779015586	ZSLBUXCMCOAKBP-LSCADSNKSA-N	414.528	-0.277	30	20	HBED	
CC(C)(C#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3nccnc3C(N)=O)C[C@@H]21	1783683155	BZFKPDUWBUTLCO-AVGNSLFASA-N	400.439	-0.281	30	20	HBED	
O=C(C/N=C/c1ccco1)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3nccn3)C[C@@H]21	1788679891	ZRQSPHVFLTVZTI-DAOKTODISA-N	400.439	-0.030	30	20	HBED	
C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@]3(O)CCN(C(=O)OC(C)(C)C)C3)C[C@@H]21	1790794744	LDJMUEILSODKAM-OSAWLIQMSA-N	421.494	-0.029	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=C\C(=O)NC1CC1)C2	1792490078	KOOPTQRSQPFDCN-WGJWDTKVSA-N	416.478	-0.731	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(O)n(C)n1	1794322927	CXZAKUDGCRPGED-BBHUDJRVSA-N	403.439	-0.813	30	20	HBED	
O=C(N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/N1CCCCC1)[C@@H](O)N1CCOCC1	1798431086	GJVWAERQWGSGGK-LHZITWBFSA-N	407.515	-0.253	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2)n1ccnn1	1800267835	NRWITFWTXAHQMW-CFNOUOOVSA-N	403.487	-0.100	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1C[C@@](C)(O)CN1C(=O)OC(C)(C)C)C2	1800454980	WNWRKHVMAPPYFL-RUPGSYKBSA-N	421.494	-0.030	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CC#N)C2	1800806021	HNCQDFIQDJIHIR-LBKYZSNHSA-N	422.482	-0.140	30	20	HBED	
N#CCC(=O)N1CC[C@@H](CNC(=O)c2cc(=O)n3[nH]nnc3n2)[C@@H]1c1cccnc1	1807942477	JLVKOENIJCDCIW-LRDDRELGSA-N	407.394	-0.559	30	20	HBED	
N#CCC(=O)N1CC[C@H](CNC(=O)c2cc(=O)n3[nH]nnc3n2)[C@@H]1c1cccnc1	1807942480	JLVKOENIJCDCIW-WBMJQRKESA-N	407.394	-0.559	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)n3cnnn3)C2)C1	1832462603	PPIRSBSDXWFFLS-WMLDXEAASA-N	410.500	-0.390	30	20	HBED	
COCCn1nccc1C(=O)N1CCOC[C@]2(CN(C(=O)CCC#N)CCO2)C1	1835357316	SCOIDYHOFKQPKK-IBGZPJMESA-N	405.455	-0.097	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@@]2(CN(C(=O)C[C@H](NC)C(=O)O)CCO2)C1	1835763824	NSTRUCTVPARQLK-SUMWQHHRSA-N	419.425	-0.283	30	20	HBED	
O=C(C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1)C1CC1	1837440531	MOZCDAAWEBLKTN-BCVDLATCSA-N	406.483	-0.106	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCc4nc(O)nc(O)c4C3)C2)C1	1839807056	LEFREMYUHZQTMX-RNODOKPDSA-N	416.434	-0.918	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc([N+](=O)[O-])[nH]3)C2)C1	1840043052	FKVSQIWMLFVXNU-QGZVFWFLSA-N	406.351	-0.919	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](COC)NC(C)=O)C2)C1	1840293601	LELPWKSKICVIQX-NQIIRXRSSA-N	423.510	-0.213	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)N1CCC(N2CCS(=O)(=O)CC2)CC1	409497460	DLAJPDJYXLNKGH-UHFFFAOYSA-N	408.546	-0.712	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)NC[C@H](NS(=O)(=O)N(C)C[C@H](C)C#N)C1CC1	409587122	NUJBVUSGJXMGFF-NFAWXSAZSA-N	420.561	-0.383	30	20	HBED	
COCCC(=O)N1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	476614180	ABPRMHKHMRCTDL-CQSZACIVSA-N	408.480	-0.068	30	20	HBED	
N#Cc1ncn(CCNC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1	552327067	KXAAQSUUNQQJKL-UHFFFAOYSA-N	418.479	-0.080	30	20	HBED	
COCCCn1nccc1C=c1sc(=C(C#N)C(=O)NCC(C)C)n(C)c1=O	555428972	GXEBNRPCMKLSDE-UHFFFAOYSA-N	403.508	-0.045	30	20	HBED	
N#C[C@H](C(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1)C(=O)N1CCS(=O)(=O)CC1	732908527	NUQZLXQWTNXRGA-HIFRSBDPSA-N	417.447	-0.928	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(N3CCOC3=O)cc2)CC1	740892766	HTLJSNYXNKBRQM-UHFFFAOYSA-N	406.464	-0.301	30	20	HBED	
NS(=O)(=O)[C@H]1CCCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)C1	743324903	OWAKHWLVTRUAMT-LBPRGKRZSA-N	414.509	-0.215	30	20	HBED	
CS(=O)(=O)N1CCC(NC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1	900942112	PQKWRWJJWZIICP-UHFFFAOYSA-N	414.509	-0.345	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@]3(CCN(C(=O)[C@H](O)N4CCOCC4)C3)C2)c1	1779096297	SLZMPNOPPGLQQM-FPOVZHCZSA-N	414.462	-0.348	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CC[C@@]2(C1)CN(C(=O)CN1CCOC1=O)CCO2	1779099615	JJXPUYAVFVEPFV-KRIYTASASA-N	424.454	-0.203	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)c4nccnc4C(N)=O)C[C@@H]32)c1	1789345652	QIDFPTHMMYDNML-YDHLFZDLSA-N	423.433	-0.318	30	20	HBED	
Cc1nc2ncccn2c1C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1	1791076958	SGUHAIVIMUBRGQ-KKUMJFAQSA-N	411.418	-0.281	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1=NN(C)C(=O)CC1	1793787879	KWONDVDVQOWRNF-VWPFQQQWSA-N	407.471	-0.015	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](COC)NC(C)=O	1797967521	GFNSYBJHTCUTMS-NNXHMXCWSA-N	411.499	-0.700	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@H]1CCN(C(=O)[C@@H](N)CCC(N)=O)[C@H]1c1cccnc1	1803542174	BTWMPQBYAYOTGI-NWGLXNPWSA-N	415.494	-0.282	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccccc3=O)C2)C1	1830056426	XOHLNZBHIGIRPT-HXUWFJFHSA-N	402.451	-0.146	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1)N1CCN(C)CC1	1831218364	PHNYURSGJQTIJX-PGRDOPGGSA-N	418.538	-0.508	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(=C)CC(=O)OCC)C2)C1	1831396933	MPPUUACKILLDRU-LAUBAEHRSA-N	422.478	-0.010	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)CC(N)=O)CCO2	1831599112	XZKUTIZCDFGNOK-OXQOHEQNSA-N	411.499	-0.063	30	20	HBED	
C[C@@H](S)C(=O)N1CCC(N2CCC(NC(=O)C[C@@H]3NC(=O)NC3=O)CC2)CC1	1833764101	BOWAWPOBSLXLLD-RISCZKNCSA-N	411.528	-0.526	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCOC[C@@]3(C2)CN(C(=O)Cn2cncn2)CCO3)cc1	1836130609	OLPWAWQHHSMSCK-OAQYLSRUSA-N	424.461	-0.151	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1Cc3ccccc3N1)CCO2	1839737058	XEFBUTKHBWHTTB-UWJYYQICSA-N	413.430	-0.432	30	20	HBED	
CC(C)N1CCC[C@H]1C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044112	LRYKLRLKELYAPN-JXFKEZNVSA-N	407.467	-0.596	30	20	HBED	
CC(C)N1CCC[C@H]1C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840584690	HSZQLTGDPXTBTI-OXJNMPFZSA-N	407.467	-0.596	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC4(CCCN4C(=O)C[C@@H]4NC(=O)NC4=O)C3)c2c1	1841961947	LWBKUWDLJLZPHA-AWEZNQCLSA-N	421.417	-0.150	30	20	HBED	
N#Cc1cc(CC(=O)N2CCCC23CN(C(=O)CN2C(=O)CNC2=O)C3)ccc1F	1845202075	GJOIQXXEJGBHIH-UHFFFAOYSA-N	413.409	-0.005	30	20	HBED	
COCCNC(=O)CN1CCN(C(=O)C2CCN(c3oc(C)nc3C#N)CC2)CC1	474396489	XTFWMBKSVOEHTN-UHFFFAOYSA-N	418.498	-0.022	30	20	HBED	
Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1	508747528	LJTXWFQWHLUXFY-UHFFFAOYSA-N	409.450	-0.139	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC(C(=O)Nc3nncs3)CC2)C1=O	523380793	PQXMPJAXKISTRC-UHFFFAOYSA-N	406.424	-0.308	30	20	HBED	
C[C@H]1CN(C(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)CCN1S(C)(=O)=O	538479225	MHPFCVCZRXSKST-QWHCGFSZSA-N	414.509	-0.283	30	20	HBED	
COc1cc(C#N)ccc1NC(=O)C(=O)NCCC(=O)N1CCN(C(C)=O)CC1	545294223	AXJUTVKWQAAIME-UHFFFAOYSA-N	401.423	-0.298	30	20	HBED	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)NCCn2cnc(C#N)n2)CC1	554296684	TYWLYLRNHDECOL-UHFFFAOYSA-N	408.444	-0.529	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CCN(C(=O)N(C)C)CC1	567005930	YHCSZKWAFZNBEC-UHFFFAOYSA-N	410.438	0.212	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1CCc1cccnc1	572787297	JJVLLQVGPNRPRJ-UHFFFAOYSA-N	408.487	-0.162	30	20	HBED	
Cc1nc(C#N)c(N2CCC(C(=O)NCCN3CCN(S(C)(=O)=O)CC3)CC2)o1	619430549	PXNUMEFYIHNOMH-UHFFFAOYSA-N	424.527	-0.236	30	20	HBED	
Cc1cnn(C)c1C=c1sc(=C(C#N)C(=O)c2ccccc2)n(CC(N)=O)c1=O	671654228	WLFHCQQCWPUSDU-UHFFFAOYSA-N	407.455	-0.177	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)C1=O	726043365	VQPNJRWJWPZYTJ-NWDGAFQWSA-N	408.411	-0.089	30	20	HBED	
CC(C)OCCCNC(=O)[C@H](C#N)C(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	916873251	UYDXUQPDFLWNOO-CYBMUJFWSA-N	418.454	-0.536	30	20	HBED	
O=C1NC(=O)C2(CCN(C(=O)CC/N=C3/NS(=O)(=O)c4ccccc43)CC2)N1	1317946372	PFSDASZHYWOBCA-UHFFFAOYSA-N	405.436	-0.684	30	20	HBED	
CCN1CCN([C@H](C)Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)CC1	1547703067	XSAIWRUTVCDBRH-ZACQAIPSSA-N	416.530	-0.016	30	20	HBED	
CS(=O)(=O)N1CCC(C(=O)N2CC[C@]3(CN(C(=O)CCC#N)CCO3)C2)CC1	1778116344	VXGCNLKLTMRCFC-SFHVURJKSA-N	412.512	-0.208	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)/C=C3\C(=O)Nc4ccccc43)C2)C1	1778909575	QVBGGFCHAZUGFA-FWZXEQAJSA-N	409.398	-0.060	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CC[C@]3(CN(C(=O)CNC(=N)N)CCO3)C2)c1	1780169118	NFWYQLTZSBGJPS-IBGZPJMESA-N	400.439	-0.507	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cnsn3)C[C@@H]21	1783529054	BAGXPUQZJNWVNA-BVZLNYOGSA-N	405.480	-0.010	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CC#N)[C@H]2C1	1786366300	PECZQBIIHCGMEA-AJNGGQMLSA-N	410.471	-0.235	30	20	HBED	
Cn1nc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/O[C@H]2CCCCO2)C3)cc1O	1794324423	VSWOFUIAPBIIHQ-VPIUVWKISA-N	421.454	-0.142	30	20	HBED	
COc1nccnc1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1794371565	ADAGEVJGDLOQBN-QDMKHBRRSA-N	416.482	-0.030	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1cnn(C)c1	1801416835	WZVALXXLRIMHSD-DFVPARBNSA-N	401.467	-0.589	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@H](CNC(=O)CN2C(=O)CNC2=O)[C@@H]1c1cccnc1	1804094696	LBJGEFCGGDAUMD-GHJWDPDVSA-N	405.480	-0.043	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@@H](CNC(=O)CNC(N)=O)[C@@H]1c1cccnc1	1814222246	MLPHBTAJQIEKAW-OHLRXGENSA-N	414.466	-0.386	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)c4cc(O)nc(O)n4)C3)C2)C1	1829668329	KUOZGUCBAJFXMN-LJQANCHMSA-N	404.423	-0.076	30	20	HBED	
C=CCCc1ccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)C(O)O)CCO3)c(O)n1	1830391426	ZCFMBPOHXXITGS-FQEVSTJZSA-N	421.450	-0.714	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)NC(=O)CC)CCO2)C1	1831174564	FNNREBPCRZGPLI-RZQQEMMASA-N	411.499	-0.051	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(O)nn3)C2)C1	1831391388	OPZVQGJITOIMTD-AUUYWEPGSA-N	404.423	-0.710	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3nnc(C)o3)C2)C1	1831393886	QOLNDQCNBHXDEK-KUHUBIRLSA-N	406.439	-0.585	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)N1CCOC[C@@]2(CN(C(=O)CCC#N)CCO2)C1	1835355115	UOCDLRLBKTZHQU-RHSMWYFYSA-N	401.485	-0.573	30	20	HBED	
COc1ccnc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1	1837957667	BQNSWXMRLDJIIG-LJQANCHMSA-N	403.391	-0.752	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@@]3(CN(C(=O)c4nccnc4C(N)=O)CCO3)C2)C1	1838324058	AOJPVZYPYYMCNF-FQEVSTJZSA-N	415.450	-0.388	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cc[n+]([O-])cc4)C3)C2)c1	1838737969	IBSXWLOLELKLSJ-HXUWFJFHSA-N	411.418	-0.096	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)c4cc(CO)on4)C3)C2)c1	1838738004	KUBSCARUGXFBQK-IBGZPJMESA-N	415.406	-0.250	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cn[nH]c3)C2)C1	1839173943	WRUMPCPIZMHVFT-LJQANCHMSA-N	406.439	-0.011	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)NC(C)=O)CCO2)C1	1839879692	ZSONVWYUGQWGCA-DKICVRJWSA-N	411.499	-0.460	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)n1cncn1)CCO2	1840415664	LICBOHIJTXIYNH-MDZRGWNJSA-N	407.471	-0.113	30	20	HBED	
O=C1CNC(=O)N1CC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)C#CC1(O)CCCCC1	1848030254	QJPQHQGCTHFBAY-GJZGRUSLSA-N	402.451	-0.561	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCN3C(=O)NC[C@H]3C2)cc1	431345800	ADAQAIBMBGGLGC-AWEZNQCLSA-N	421.479	-0.332	30	20	HBED	
N#C[C@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CCO1	436136795	YCLRMRDBDRDJCZ-HNNXBMFYSA-N	423.451	-0.348	30	20	HBED	
N#CCCN(CCN1CCOCC1)S(=O)(=O)c1cnc2nc(O)nc(O)c2c1	437247233	XJFJPPAEEQEGKY-UHFFFAOYSA-N	408.440	-0.327	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(F)c(C#N)c1)C(=O)NC[C@H]1CCS(=O)(=O)C1	488674045	ZORXDSPVOHMLKB-GHMZBOCLSA-N	403.457	-0.085	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)cn1	502008724	YKHJEIYIMYUYHU-OAHLLOKOSA-N	400.482	-0.232	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC[C@H]2C[C@@H](O)CN2Cc2ccccc2)C1=O	535629153	UJWQQSVJFYGTDF-HZPDHXFCSA-N	400.435	-0.285	30	20	HBED	
C=CCNC(=O)CNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1	540822198	CMLMMMGGXNPXHT-UHFFFAOYSA-N	410.496	-0.195	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccccc2CN2CC[C@@H](O)C2)C1=O	541985349	XONDZAXGSRRUFI-MRXNPFEDSA-N	400.435	-0.154	30	20	HBED	
CC(CNC(=O)CN=c1ccc(C#N)c[nH]1)CNC(=O)CN=c1ccc(C#N)c[nH]1	557981758	BFDBBIVKUPCSMR-UHFFFAOYSA-N	406.450	-0.544	30	20	HBED	
CC(C)CC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CC(=O)N(C)C	726179640	RQEOGYLWQFFJDE-UHFFFAOYSA-N	401.492	-0.150	30	20	HBED	
Cc1ccc(C=c2sc(=C(C#N)C#N)n(CCNS(C)(=O)=O)c2=O)cc1F	731494815	JUSVKSGTOXPGID-UHFFFAOYSA-N	406.464	-0.067	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCC(Oc2ccnc(C(N)=O)c2)CC1)[C@H]1CCCO1	809312861	QLLZEWZXMGIWQO-DOTOQJQBSA-N	400.435	-0.153	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CNS(=O)(=O)c2ccc(Cl)cc2)CC1	810344197	JYZPEGNZELVWCP-UHFFFAOYSA-N	412.899	-0.488	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC[C@@H](n2cc(CO)nn2)C1)c1cc[nH]n1	818156611	RMEZHPHYWYXDKO-CYBMUJFWSA-N	405.415	-0.359	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cc(OC)c(S(N)(=O)=O)s2)CC1	1340221519	FJUWSWSNEQJWRN-UHFFFAOYSA-N	414.509	-0.699	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn(C[C@H](O)CO)c3)CC2)cc1	1629485705	PRWHHTPIXKNLIB-INIZCTEOSA-N	419.463	-0.745	30	20	HBED	
COCCN(CCC#N)c1nnc([C@H]2CCOC2)n1C[C@@]1(O)CCS(=O)(=O)C1	1771112656	UZKTWVAQPCHUGO-YOEHRIQHSA-N	413.500	-0.302	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3C(=O)CNC3=O)[C@H]2C1	1784954281	RBLXZUNOPUBBDY-AJNGGQMLSA-N	422.482	-0.909	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@@]2(C1)CN(C(=O)[C@H]1CNC(=O)C1)CCO2	1785383437	OENHLMDDNFJRLF-IIBYNOLFSA-N	412.446	-0.097	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCc3nc(N)n[nH]3)[C@H]2C1	1788504910	OINOODBXRUTGCU-AJNGGQMLSA-N	420.514	-0.128	30	20	HBED	
O=C(C/N=C/c1ccco1)NC[C@@H]1OC[C@@H]2CCN(C(=O)C3=NNC(=O)C3)C[C@@H]21	1788678488	DVOJGAVECUYGIB-DEMHVFFBSA-N	401.423	-0.446	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(C#N)c[nH]3)C[C@@H]21	1788775421	IFSCUBIORVRQIU-ONIAQPFYSA-N	417.466	-0.369	30	20	HBED	
C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)[C@H]2C1	1789929732	SVOIUTUGVOWQPV-VGWMRTNUSA-N	409.483	-0.125	30	20	HBED	
Cc1cn(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C4(C#N)CC4)C[C@@H]32)c(=O)nc1O	1792131186	DWIWXKCICGAYAW-KKUMJFAQSA-N	415.450	-0.459	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)C#N)[C@@H]1SC(=N)NC1=O	1792631576	OPABRQKYVAYRDQ-WJTVCTBASA-N	407.496	-0.072	30	20	HBED	
CC(C)[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(=O)n2[nH]cnc2n1	1795726757	FWRPBRUSFGTIPX-JLUCKKNBSA-N	420.495	-0.425	30	20	HBED	
C#CCCC(=O)N1CC[C@@H](CNC(=O)CN(CCO)CCO)[C@@H]1c1cccnc1	1812719717	JKHUAFSOAFKHPS-RXVVDRJESA-N	402.495	-0.213	30	20	HBED	
CC[C@H](O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1830521790	WMCDBXMFDYHVCA-LAUBAEHRSA-N	408.495	-0.088	30	20	HBED	
CN[C@H](CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1)C(=O)O	1835762165	GULSILCFKSVLOR-BEFAXECRSA-N	419.438	-0.981	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccccc3=O)CCO2)C1	1835993952	NLNVKACIAIWBNB-UWJYYQICSA-N	417.462	-0.657	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCc1cccnc1)CCO2	1836181252	GGAHQYNTRDRRAS-FQEVSTJZSA-N	401.419	-0.441	30	20	HBED	
CCc1[nH]nc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1Cl	1836232462	RQSHFKOWBQCUPH-SFHVURJKSA-N	424.841	-0.217	30	20	HBED	
O=C1CC(C(=O)N2CCOC[C@]3(CN(C(=O)C/N=C/c4ccco4)CCO3)C2)=NN1	1837564433	OBXLYAQJKKZKSI-SVRLSDIQSA-N	417.422	-0.969	30	20	HBED	
C=C(C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1c[nH]c(=O)cn1)CCO2)C(F)(F)F	1838640992	IJJCGOWCRLRUEG-MRXNPFEDSA-N	416.356	-0.042	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C#N)ccc3F)CCO2)C1	1839422011	YFMUMVZWFAAHFN-JLTOFOAXSA-N	418.425	-0.098	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=S)NCC)C2)C1	1840169396	BETYXQABUDFPSE-LJQANCHMSA-N	410.540	-0.270	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)c3ccco3)C2)C1	1840841588	JQJSNWSZAMVZJO-HXUWFJFHSA-N	403.435	-0.121	30	20	HBED	
C#CCNC(=O)COC(=O)CNC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1	11476645	WWXDFFGKSOPCTR-UHFFFAOYSA-N	409.464	-0.261	30	20	HBED	
N#Cc1ccc(OC[C@@H](O)CN2C(=O)N[C@@H](CC(=O)N3CCOCC3)C2=O)cc1	25233817	VPFRRYSKOIYWGE-HOCLYGCPSA-N	402.407	-0.533	30	20	HBED	
COCCN/C(N)=N/CCOc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1	305768132	JQAIWRIKKQZYGE-UHFFFAOYSA-N	408.502	-0.658	30	20	HBED	
CCn1c(=O)c(C(=O)CN(CC#N)CC(=O)OC)c(N)n(Cc2ccccc2)c1=O	471161770	RBYOYXFSFWMDIC-UHFFFAOYSA-N	413.434	-0.158	30	20	HBED	
N#C[C@H]1COCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	471237557	CLTKDMAZJFMILO-HNNXBMFYSA-N	423.451	-0.348	30	20	HBED	
Cn1cc(N2CC[C@@H](NC(=O)C(=O)N3CCN(c4cc(C#N)ccn4)CC3)C2=O)cn1	504598188	PPKANGFKJYXTAL-MRXNPFEDSA-N	422.449	-0.743	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2ccncc2)c1=O	523090596	KLGKDNHCLMVNJW-UHFFFAOYSA-N	402.476	-0.393	30	20	HBED	
CCNS(=O)(=O)[C@H]1CCN(C(=O)c2ccc(C)c(S(=O)(=O)NCC#N)c2)C1	540018369	PZQROTXAHWOALF-AWEZNQCLSA-N	414.509	-0.049	30	20	HBED	
C[C@@H]1CN(C(=O)C(=O)NC2CCN(CC#N)CC2)CCN1c1nccn2cnnc12	588124477	AQWJDLQYIQTXHC-CQSZACIVSA-N	411.470	-0.734	30	20	HBED	
Cc1ccc(C(=O)N2CCN(CC(=O)N(C)C)CC2)cc1S(=O)(=O)NCC#N	609090661	KVXGOYVAWFMGAP-UHFFFAOYSA-N	407.496	-0.357	30	20	HBED	
C[C@H](C#N)CN(C)C(=O)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)nc1	615102602	UUNYAXBSZUYZFC-CYBMUJFWSA-N	408.484	-0.280	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC1	729257653	LXRWYPVVYCDNPC-UHFFFAOYSA-N	406.508	-0.166	30	20	HBED	
CN1CCN(S(=O)(=O)c2cccnc2NN=C2CCCS(=O)(=O)C2)CC1	734750478	VWDAGEWYOYNXTO-UHFFFAOYSA-N	401.514	-0.006	30	20	HBED	
C[C@@H](CC(=O)NCC1CN(S(C)(=O)=O)C1)/N=C1/NS(=O)(=O)c2ccccc21	777984679	WVGPWWIWEBESMY-NSHDSACASA-N	414.509	-0.489	30	20	HBED	
N#Cc1ccc(N2C[C@@H](C(=O)N3CCN(S(N)(=O)=O)CC3)CC2=O)cc1Cl	1558122688	ZAZUIDOFUCJXRB-LBPRGKRZSA-N	411.871	-0.088	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(CCN(C(=O)c3cc(=O)nc4cccnn34)C2)C1	1780062737	PIPGVDXXOGHNKX-SGTLLEGYSA-N	403.464	-0.149	30	20	HBED	
O=C(NC[C@@]12CCCO[C@@H]1CCN(C(=O)/C=N/N1CCCCC1)C2)[C@@H]1C[C@H](O)CN1	1780602492	KSFAHAZRTMXYAY-MBEKRDFWSA-N	421.542	-0.305	30	20	HBED	
O=C1C[C@H](C(=O)N2CC[C@]3(CN(C(=O)/C=N/O[C@@H]4CCCCO4)CCO3)C2)CN1	1783162261	HIAGNKYYBBKHDR-KAOJBENESA-N	408.455	-0.519	30	20	HBED	
C=CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3C(=O)CNC3=O)C[C@@H]21	1784501777	UPTKJOLMBLVIMD-AJNGGQMLSA-N	408.455	-0.891	30	20	HBED	
N#CCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3CCc4nc(O)nc(O)c4C3)[C@H]2C1	1785329971	MULXJAKXZJDWMX-DSPQJCBJSA-N	415.450	-0.114	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@]2(CN(C(=O)C(O)O)CCO2)C1	1785573210	WLNZLSVWBYXKHY-BFUOFWGJSA-N	411.455	-0.956	30	20	HBED	
COc1ccc([C@H](O)C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)cc1	1792714872	DUQIMAFURAVNSN-FTUNRGFVSA-N	402.403	-0.594	30	20	HBED	
C#CCO[C@H](C)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CN1CCN(C(C)=O)CC1)C2	1793572784	OLLMGVQFNLZULE-OQIJWPOYSA-N	404.511	-0.173	30	20	HBED	
CC[C@@H](NC(N)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1(O)CCCCC1	1797783217	IKGDFSAWWCTBFX-KYHPRHEASA-N	420.510	-0.279	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](S)C(C)C)C2	1797964162	OFBWGDLUJXVDSI-XFIYOXNOSA-N	401.529	-0.319	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@H]1CCN(C(=O)[C@@H](N)CN)[C@@H]1c1cccnc1	1802482627	MVUUMOHUZNFHRD-CMPPFHAOSA-N	400.483	-0.768	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)[C@@H]4CCC(=O)NC4)CCO3)C2)CCC1	1829961363	MXEQYKHFVFESFQ-FOIQADDNSA-N	404.467	-0.337	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccnc3C(N)=O)C2)C1	1830053307	MYJXQMSWPJRWDE-HXUWFJFHSA-N	415.450	-0.200	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@](C)(O)C(F)(F)F)C2)C1	1831387931	UCJVIRDODSJIGJ-XYPHTWIQSA-N	422.400	-0.206	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NC(C)=O)CCO2	1831465730	INQXAWJABPKHTC-FOIQADDNSA-N	409.483	-0.604	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C(=O)O)ncn3)CCO2)C1	1833488649	MCMPGWLTWLXAKC-IBGZPJMESA-N	417.422	-0.205	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)N1CCC(N2CCC(NC(=O)CC#N)CC2)CC1	1834400088	LLBDAHZMHSXYJL-GOSISDBHSA-N	422.482	-0.034	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3nc(C)no3)CCO2)C1	1836067590	MELZIXZLZMOUPE-LIRRHRJNSA-N	406.439	-0.585	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(COCCN(C(=O)c3cnc[nH]3)C2)C1	1837440970	JOHFOEUBCQYRJX-AZHVYHFMSA-N	404.471	-0.049	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(OC2CCN(C(=O)CSCC(=O)O)CC2)CC1	1838774532	ZUVCUZNMCAUGBT-UHFFFAOYSA-N	412.464	-0.109	30	20	HBED	
C=CCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)NS(=O)(=O)CC)C2)C1	1840171713	WFNRTMSAYKONID-YOEHRIQHSA-N	403.501	-0.653	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)[C@@H]1CCc2nc(O)nc(O)c2C1	1848216372	FUDQDUYUFYSXGX-SWHYSGLUSA-N	400.391	-0.718	30	20	HBED	
CCCN(CCC)S(=O)(=O)N1CCN(S(=O)(=O)N2CCO[C@H](C#N)C2)CC1	410399446	FDZSCNXGJOALLK-OAHLLOKOSA-N	423.561	-0.560	30	20	HBED	
C=CCN1CC[C@@H](N(C)c2nc(=NC)nc(N(C)[C@@H]3CCN(CC=C)C3=O)[nH]2)C1=O	513045454	DKXFQIGABSEZRP-HUUCEWRRSA-N	414.514	-0.219	30	20	HBED	
COC(=O)c1cn([C@H]2CCCN(C(=O)C(=O)Nc3nn(C(C)C)cc3C#N)C2)nn1	547292887	HOSBPIWANPNOEH-ZDUSSCGKSA-N	414.426	0.516	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(OC)cc2OC)CC1	571653991	VKQRAQPARVKVRF-UHFFFAOYSA-N	404.467	-0.234	30	20	HBED	
COCCO[C@@H]1COCC[C@H]1NC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1	574598260	ZDAQAPQFDMSHMT-IAGOWNOFSA-N	417.466	-0.461	30	20	HBED	
CC(C)C(=O)C(C#N)=c1sc(=Cc2ccccn2)c(=O)n1CCNS(C)(=O)=O	589160202	AOMAHYFHQTZQLD-UHFFFAOYSA-N	420.516	-0.418	30	20	HBED	
CCN1C(=O)[C@@H]2CN(C(=O)[C@H](C)NS(=O)(=O)c3cccc(C#N)c3)CCN2C1=O	610811554	UQOJXGPBFHCOER-WFASDCNBSA-N	419.463	-0.280	30	20	HBED	
C=CCNS(=O)(=O)c1ccc(C(=O)NCC(=O)NCCN2CCOCC2)cc1	619976366	YJMBSYWTUOSPCB-UHFFFAOYSA-N	410.496	-0.671	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCC(=O)N2CCN(c3ccccc3)CC2)C1=O	623229732	XKTVHLJHTAVJMJ-UHFFFAOYSA-N	413.434	-0.572	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(CCn3cncn3)CC2)c1	740738800	NCIYIUKCRQEOJU-UHFFFAOYSA-N	402.480	-0.352	30	20	HBED	
C[C@@H](CC(=O)NCCCn1cc(CO)nn1)/N=C1/NS(=O)(=O)c2ccccc21	811598696	ZSAOBGNGHAVGJI-LBPRGKRZSA-N	406.468	-0.206	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NC)sc(=Cc2ccc(S(C)(=O)=O)cc2)c1=O	1324463527	MLMYULGBJOMTTL-UHFFFAOYSA-N	401.469	-0.804	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)CNCP(=O)(O)O)CCO2)C1	1778969140	CYTVOOGTLSGFDJ-CXAGYDPISA-N	419.415	-0.886	30	20	HBED	
CCS(=O)(=O)CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)ON=C(C)C	1799389772	RPIZDZZILIWHTA-AYDFFVQHSA-N	403.501	-0.188	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC	1800912228	ZSUXKPIVLLJORN-UMPJEAMMSA-N	423.466	-0.334	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)CN2C(=O)C=CC2=O)[C@@H]1c1cccnc1	1812882390	NIVUISAHJSQQMA-VBKZILBWSA-N	410.386	-0.900	30	20	HBED	
C[C@@H](S)C(=O)N[C@@H]1CCc2nc(NC(=O)CN(C)C(=O)C(=O)O)sc2C1	1824677692	XAJODLOUJSJHQY-HTQZYQBOSA-N	400.482	-0.084	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](N)c3ccccn3)C2)C1	1831393792	QBOPESVRXOLNRN-MMOPVJDHSA-N	416.478	-0.424	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](C)CC(N)=O)CCO2)C1	1831608948	IWVXPPBPXDYKNZ-KHYOSLBOSA-N	412.487	-0.245	30	20	HBED	
CN1CCC[C@H]1C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1832060239	FAEGCXOFHNPEIP-UWJYYQICSA-N	421.542	-0.181	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc(O)nc3O)C2)C1	1832453355	WTJSXYLMTUBXIS-SFHVURJKSA-N	424.479	-0.123	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cccc(O)n3)CCO2)C1	1834186943	DWWNHMXDFWTREB-QRWLVFNGSA-N	403.435	-0.105	30	20	HBED	
C[C@H](C(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1)n1cncn1	1838773889	BUZJBDFEAFSDCT-CQSZACIVSA-N	403.439	-0.074	30	20	HBED	
N#CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CC[C@H]3CCC(=O)N3C1)CCO2	1839082931	JUXJFTHGFXUQCP-GUXCAODWSA-N	404.467	-0.243	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)COc1ccc(O)nn1)CCO2	1839671032	NBAMCEUFIPVSAK-IBGZPJMESA-N	404.423	-0.569	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCO[C@@H](CN3C(=O)c4ccccc4C3=O)C2)CCO1	409514913	BWLOZUIPCZUSOC-ZIAGYGMSSA-N	420.447	-0.547	30	20	HBED	
CCOC(=O)[C@](C)(O)CNC(=O)C(=O)Nc1ccn(-c2cccc(F)c2C#N)n1	441361437	SSRHQFNWOBGKHY-GOSISDBHSA-N	403.370	0.252	30	20	HBED	
N#CCCn1ccc(NC(=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCOCC2)n1	441787588	JYFLVACLXCOWNM-KRWDZBQOSA-N	424.461	0.322	30	20	HBED	
N#Cc1ccc(OC(F)F)c(NC(=O)C(=O)N2CC(n3cc(C(N)=O)nn3)C2)c1	442479258	XOWRYVSQXHEUEZ-UHFFFAOYSA-N	405.321	-0.128	30	20	HBED	
N#CC1(CS(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)CCCCC1	444035897	KCORMWQEMAHNEZ-HUUCEWRRSA-N	405.542	-0.122	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCNC(=O)c1cnccn1	481524035	WFDAEMNETICLRQ-GFCCVEGCSA-N	402.436	-0.439	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCCN(C(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)C1	564453349	GXDSNUGXYGBRRQ-GFCCVEGCSA-N	417.451	-0.382	30	20	HBED	
C=C(C)[C@H]1OCC[C@@H]1CNC(=O)C(=O)NCCNS(=O)(=O)Cc1ccon1	573720528	AEBSIZPEINDUJZ-TZMCWYRMSA-N	400.457	-0.692	30	20	HBED	
CCN(CC)C(=O)CN1CCCN(C(=O)C(=O)NC2CCN(CC#N)CC2)CC1	588128619	AQRXEFGHNVYZML-UHFFFAOYSA-N	406.531	-0.507	30	20	HBED	
O=c1c(C=NN=c2nc3[nH][nH]cc-3c(O)n2)c(N2CCOCC2)nc2ccccn12	731154779	CXVAPJUJRZTDEY-UHFFFAOYSA-N	407.394	-0.278	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NCC#N)c2)CC1	731236215	SAWZXCJXOQXPFP-UHFFFAOYSA-N	408.436	-0.664	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cccc(OC)c2)c1=O	758057004	CMGCEIHMTWLDKE-UHFFFAOYSA-N	409.467	-0.087	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NC[C@@](C)(O)CO)c1	797377960	YFAQGXXUUCWDOZ-HDAKKWKLSA-N	412.468	-0.703	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)N1CCN(CC(=O)Nc2cc(C)on2)CC1)[C@H]1CCCO1	809304313	HQHGELXMOFVLIA-HUUCEWRRSA-N	403.439	-0.637	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)Nc1cnn(CC(=O)NC2CC2)c1	918352594	ADEOIJINTYLMMJ-UHFFFAOYSA-N	402.436	-0.161	30	20	HBED	
Cc1nc2ncnn2c(C)c1CCC(=O)[C@H](C#N)C(=O)N1CCS(=O)(=O)CC1	1263290398	OSKACTCBOFBCRL-AWEZNQCLSA-N	404.452	-0.360	30	20	HBED	
CC(C)NC(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1	1303430581	XZDKKLJJZYSSAS-KGLIPLIRSA-N	410.500	-0.176	30	20	HBED	
CCOCCCNC(=O)[C@H](C#N)C(=O)C1CCN(c2ccc3nnnn3n2)CC1	1524677864	RBLKPFGSQFILAF-CQSZACIVSA-N	400.443	-0.013	30	20	HBED	
N#CCCN1CCN(C(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)CC1	1557980867	KNJYZDOAVLSRGY-UHFFFAOYSA-N	407.496	-0.158	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@@H]3CCOC3)n2CC2(O)CCS(=O)(=O)CC2)CCO1	1750387732	ZRTFMESMWMSAEX-ZIAGYGMSSA-N	411.484	-0.550	30	20	HBED	
CS(=O)(=O)NCCn1c(-c2ccc(C#N)cc2)nnc1N1CCS(=O)CC1	1770360585	KOGACTRDZHMAAO-UHFFFAOYSA-N	408.509	-0.065	30	20	HBED	
COc1cc(C(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)C#CC(=O)O)C2)nn1C	1782013551	UZPFQBZLAPBMNU-AUUYWEPGSA-N	404.423	-0.356	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CCc1ccc(O)nn1)C2	1782015544	SICWWBMNDAMHLW-FOIQADDNSA-N	416.434	-0.283	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)Cn3cc(C)c(O)nc3=O)C2)C1	1785351933	PDIXPZRNYVAYFP-MGPUTAFESA-N	420.466	-0.322	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3nc4ncccn4n3)[C@H]2C1	1787937477	AKXQPPWNCFSQNG-VGWMRTNUSA-N	412.450	-0.244	30	20	HBED	
C[C@H](C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/N3CCCCC3)[C@H]2C1)n1cnnn1	1788606378	MXACMYCXYLZAJE-LUHHERHRSA-N	418.502	-0.315	30	20	HBED	
C=C(C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNCP(=O)(O)O)C(F)(F)F	1795521726	JEATZAOSMVXTAW-PEGIJTEDSA-N	415.305	-0.581	30	20	HBED	
CC[C@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795597299	CRRBWISMOXVJRE-YVSFHVDLSA-N	407.515	-0.227	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1nnc(C)s1	1795819241	FHTFVYGXMRVXMR-PXAQZEHQSA-N	419.507	-0.163	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(C#N)CC1)C2)[C@H]1SC(=N)NC1=O	1796427084	VRKRSUDITKSRRD-IEECTRCBSA-N	405.480	-0.318	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](COC)NC(C)=O)C2	1797713039	CBQIDWOIXYCEMC-QEOTZNIISA-N	411.499	-0.700	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1CCc2nc(NC(=O)[C@@H](O)N3CCOCC3)sc2C1	1819875966	CRBGLXRRHKTNDV-SNUQEOBHSA-N	422.507	-0.256	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)OCC=C)C2)C1	1829762992	WWXJORCQBGPZNI-SXQBJFQMSA-N	421.494	-0.108	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(OC)nn3C)C2)C1	1831388308	WUXCQRDNAOPTBC-QRWLVFNGSA-N	420.466	-0.463	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(=O)NCC(C)C)C2)C1	1831394162	YEWSYXHEVJYFEJ-JXFKEZNVSA-N	409.483	-0.747	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)NC(=O)NCC)CCO2)C1	1837374778	JLOLHCRZENKIQR-RZQQEMMASA-N	424.498	-0.811	30	20	HBED	
CC(=O)N(C)CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1838732677	ZDYRAMHAKQPBFM-HXUWFJFHSA-N	417.466	-0.175	30	20	HBED	
CCNC(=S)NCC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1839653417	QIPODXHLSVMRGX-LJQANCHMSA-N	408.524	-0.660	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@@]2(COCCN(C(=O)CC[C@H](N)C(N)=O)C2)C1	1839887538	HLQNAPSKNFOWLJ-SUMWQHHRSA-N	418.441	-0.753	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(F)nc3F)C2)C1	1840040304	JASTVHWGRCYPRX-SFHVURJKSA-N	409.345	-0.482	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)Cc3ccc(F)cn3)C2)C1	1840041678	BMOPSDWTKLLFSY-LJQANCHMSA-N	405.382	-0.692	30	20	HBED	
CCNC(=S)NCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)S)CCO2	1840164130	YQPKYBHKYATIPU-MLGOLLRUSA-N	404.558	-0.755	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](O)NC(=O)OCC)C2)C1	1840168293	GAVYRRVMJQMEGC-LPHOPBHVSA-N	411.455	-0.689	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCn3cncn3)CCO2)C1	1840358814	ZXCVRBNUSHKLSO-LPHOPBHVSA-N	422.486	-0.075	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CCOC3)CCO2)C1	1840534380	HTJRWKBASOIHKF-OXQOHEQNSA-N	408.499	-0.239	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)c3ccco3)C2)C1	1840841587	JQJSNWSZAMVZJO-FQEVSTJZSA-N	403.435	-0.121	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCN(CC(=O)N3CCc4ccccc43)CC2)CCO1	409595231	FTWYUMLGSZNUCB-KRWDZBQOSA-N	419.507	-0.338	30	20	HBED	
N#Cc1ccc(Cn2cnc(NC(=O)C(=O)NCC3(N4CCOCC4)CC3)n2)cc1	434569223	DXZRSUXBLZRQFE-UHFFFAOYSA-N	409.450	0.118	30	20	HBED	
CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1	481514673	BKCKXKKUFOELEW-IUODEOHRSA-N	421.479	-0.922	30	20	HBED	
CCN(CCC#N)S(=O)(=O)NCCN(CC)S(=O)(=O)N(CC)CCC#N	499493323	PZIRTESZFOABHK-UHFFFAOYSA-N	408.550	-0.141	30	20	HBED	
CS(=O)(=O)c1cccnc1CNC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	514831607	DQMQNDXZQVXMQK-UHFFFAOYSA-N	408.461	-0.049	30	20	HBED	
CC(C)CN1CCO[C@@H](CNC(=O)C(=O)N(C)CCCc2[nH]nc(N)c2C#N)C1	559442296	SBQZKSQYIKZJPD-AWEZNQCLSA-N	405.503	-0.272	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC2CCN(c3ccccn3)CC2)CC1	559903104	JKFIMDYHYGNYSC-UHFFFAOYSA-N	414.510	-0.387	30	20	HBED	
COCCCNC(=O)[C@@H](C)N1CCN(C(=O)C(=O)Nc2cnn(CC#N)c2)CC1	746433119	SVPLILUIEAGILE-CQSZACIVSA-N	405.459	-0.969	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2csnc2C(=O)OC)CC1	751106230	GAZRHNOJZSYGMZ-UHFFFAOYSA-N	400.482	-0.625	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)N2C[C@@H](O)C[C@@H](O)C2)c1	752120626	PJBRTDPWGHDXJF-NQQMQEKISA-N	424.479	-0.608	30	20	HBED	
C=CCNC(=O)NC(=O)COC(=O)c1cnc2c(c1CC)c(=O)n(C)c(=O)n2C	754351562	SIMQKJCVURUQDT-UHFFFAOYSA-N	403.395	-0.637	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C)cn2)c(=O)n1CCOC	761836977	VBFLWTYVWAZQCF-UHFFFAOYSA-N	416.503	-0.085	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)NCCNc1ncccc1C#N	763030412	RBJBYMBVBUFYJN-GFCCVEGCSA-N	416.463	-0.053	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2cn(C)nc2C(F)F)c(=O)n1C	812275442	JCYXNKMXSVBITQ-UHFFFAOYSA-N	411.434	-0.226	30	20	HBED	
C=CCCn1cc(C(=O)NC[C@@]2(O)CCN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C2)nn1	1039831642	YRKPRAKHSRDLFW-YJAOZQDMSA-N	401.467	-0.029	30	20	HBED	
CN(C)S(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1503409860	VDJZYAPZRSMJRF-GDBMZVCRSA-N	423.543	-0.150	30	20	HBED	
N#C[C@@H]1CN(c2nnc(CN3CCCC3=O)n2CC2(C(N)=O)CCOCC2)CCO1	1555995275	NZTCJQVDOPCGOW-CQSZACIVSA-N	417.470	-0.589	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CC[C@@H](N)C(N)=O)C2	1779332636	JXNSLFOWUBZEGF-WSOZGMELSA-N	424.542	-0.334	30	20	HBED	
N#CC1(C(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)[C@@H](O)N3CCOCC3)C2)CCC1	1779418187	QLVDNFXHVUUUFL-HGHGUNKESA-N	420.510	-0.155	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)n3ccnn3)C[C@@H]21	1783530657	OWCKDYXEPNMTHU-WMMAEVBNSA-N	416.482	-0.323	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(CCN(C(=O)COc3cccnn3)C2)C1	1784457466	QBJVEBXSLRTUAC-HXUWFJFHSA-N	416.482	-0.033	30	20	HBED	
CS(=O)(=O)c1ccc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CC#N)[C@H]3C2)nc1	1786364616	MNGMYFPHIFQHQU-NOLJZWGESA-N	406.464	-0.008	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3cncn3)C[C@@H]21	1788658737	WNIHZJNAGRSSPC-UIZPKFSKSA-N	420.470	-0.213	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)[C@H](O)N4CCOCC4)C[C@@H]32)c1	1789344544	BRHJPMFECOHJIL-MRHSLFKSSA-N	417.466	-0.870	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NC(C)=O	1793374783	YGPWYPZRBLQSJA-IXEWYLERSA-N	406.483	-0.651	30	20	HBED	
CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1793632691	XXZQIFPMMCKAAH-UMPJEAMMSA-N	421.450	-0.327	30	20	HBED	
Cn1ccc2c(O)ncc(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)C#CC(=O)O)C4)c21	1798432449	LJJIOFZIVBSVSV-DPIQGUFMSA-N	412.402	-0.430	30	20	HBED	
O=C(N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/O[C@@H]1CCCCO1)[C@@H](O)N1CCOCC1	1798493511	BFLBGFRIWUPPGR-MODLRLINSA-N	424.498	-0.196	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1n[nH]c3c(F)cccc13)C2	1800777238	LQWFIDGGQRLQDJ-CULMDFNYSA-N	400.366	-0.007	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CNC(N)=O)c1	1802162455	HUQHAQJTKBCZSS-XOIINTDNSA-N	401.423	-0.562	30	20	HBED	
N#CCC(=O)NC[C@H]1CCN(C(=O)c2cc(=O)n3[nH]nnc3n2)[C@@H]1c1cccnc1	1806279779	ALPILXBSKZFEMR-MLGOLLRUSA-N	407.394	-0.559	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N[C@@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825666502	FWWBPUMBGHQZOO-XLKFXECMSA-N	410.408	-0.792	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3ocnc3C)C2)C1	1829764610	PZOSPJBBDSRQTK-BBIZLLLXSA-N	418.450	-0.089	30	20	HBED	
C[C@@H](CS(C)(=O)=O)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831208331	LJRSMNHVWGVYSF-KXBFYZLASA-N	412.508	-0.463	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](CC)NC(C)=O)C2)C1	1831420121	RSCFQPBGDGCJIV-VPWXQRGCSA-N	411.499	-0.051	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)CC(N)=O)CCO2	1831597911	NACUBKRODMBPKW-XUWXXGDYSA-N	401.529	-0.091	30	20	HBED	
N#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cccnc1C(N)=O)CCO2	1833307542	GQBMRLKSLNNLAI-IBGZPJMESA-N	401.423	-0.446	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC(OC2CCN(C(=O)[C@@H]3C[C@H](O)CN3)CC2)CC1	1836861393	VPHNNPQXAYBVEX-GJYPPUQNSA-N	407.511	-0.254	30	20	HBED	
CC(=O)N(C)CCC(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1	1837041101	KSCHFZQXKSGWHC-UHFFFAOYSA-N	407.467	-0.059	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@]2(CN(C(=O)CCc3nc(N)n[nH]3)CCO2)C1	1837268720	NUSNRTCSCHADFF-SFHVURJKSA-N	405.459	-0.674	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)n3ccnn3)C2)C1	1837403947	WQUDOTSXGOGMQL-GUXCAODWSA-N	421.498	-0.131	30	20	HBED	
Nc1n[nH]c(CCC(=O)N2CCC(OC3CCN(C(=O)C#CC(=O)O)CC3)CC2)n1	1838368723	AGPHAFJEVJHXAU-UHFFFAOYSA-N	418.454	-0.594	30	20	HBED	
CC(=O)N/C(C)=C/C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1838739918	BHFWCAIOVDPAQU-FZXOMJPYSA-N	415.450	-0.004	30	20	HBED	
CN(C)c1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cc1	1838964071	OPDQUPXVTSZVIL-NRFANRHFSA-N	415.446	-0.089	30	20	HBED	
COCC[C@@H](NC(=O)C(=O)Nc1ccn(-c2ccc(Cl)cc2C#N)n1)C(N)=O	442260292	YWUYMZHCVBCJBU-GFCCVEGCSA-N	404.814	0.342	30	20	HBED	
CCOC(=O)CNC(=O)[C@H]1COCCN1CC(=O)N1CCN([C@H](C#N)C(C)C)CC1	444605301	CXYBTAUZFJQSMU-IAGOWNOFSA-N	423.514	-0.941	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)Nc1cnn(-c2ncccn2)c1	465422246	JESSYZPYUBOOEA-CYBMUJFWSA-N	418.421	0.000	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)Nc1ccc(OCC(N)=O)cc1	465422495	JZNAIGSJQHAYDI-ZDUSSCGKSA-N	423.433	-0.112	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)N1C[C@@H](C[C@@H]2COCC(=O)N2)c2ccccc21	499834560	AJOFYSLLNZEWLG-ZIAGYGMSSA-N	400.435	-0.560	30	20	HBED	
CNC(=O)Cn1nc(NC(=O)C(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1C	504118993	LQMCFKOAMYAKHO-UHFFFAOYSA-N	410.438	-0.509	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCNC(=O)[C@@H]2Cc2nc3ccccc3o2)CCO1	509239190	XXJOWJJKOIUPBX-JSGCOSHPSA-N	405.436	-0.360	30	20	HBED	
CNS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1	549711677	WWBQJWJPKUVYNO-UHFFFAOYSA-N	415.497	-0.899	30	20	HBED	
C[C@H](CNC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1)CN1CCOCC1	569391961	NTLGWFSJSFXOBK-MRXNPFEDSA-N	400.483	-0.314	30	20	HBED	
CS(=O)(=O)NC[C@H]1CCC[C@@H]1NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	580020387	NOMXWEUWNHDERJ-HIFRSBDPSA-N	414.509	-0.329	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)NC2CCC3(CC2)OCCO3)C1=O	726041969	AMPHTUYRBNFKTL-UHFFFAOYSA-N	409.395	-0.692	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@@H]2CC(=O)N(C[C@@H]3CCCN3CC)C2)CC1	729628110	UVRXPFTYSNKPQI-MSOLQXFVSA-N	403.527	-0.787	30	20	HBED	
Cn1cc(N2CCN(C(=O)CC/N=C3/NS(=O)(=O)c4ccccc43)CC2=O)cn1	750076508	NAQGBYUVNYXKHR-UHFFFAOYSA-N	416.463	-0.276	30	20	HBED	
Cn1ccc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CCS(C)(=O)=O)c2=O)c1	763460570	MXHUGJRKCBIZLV-UHFFFAOYSA-N	420.516	-0.925	30	20	HBED	
CCCNC(=O)CN(C)C(=O)COC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1	767627488	NQWZPHFZFNCYIE-CYBMUJFWSA-N	424.479	-0.247	30	20	HBED	
CCN1CCN(C[C@H](C)CNC(=O)C(=O)NCCNc2ncccc2C#N)CC1	787760880	VYIJJKUZSTYFSS-MRXNPFEDSA-N	401.515	-0.129	30	20	HBED	
Cc1c(Br)c(C)n(N=Cc2c(N)n(C)c(=O)n(C)c2=O)c(=O)c1C#N	788456171	ZAHPBFHOCGKZOO-UHFFFAOYSA-N	407.228	-0.039	30	20	HBED	
CN(C)S(=O)(=O)c1ccc(NC(=O)NCCN/C(O)=C2\N=CC=CC2=O)nc1	797653425	SFQTVEFWSDZPQJ-CCEZHUSRSA-N	408.440	-0.020	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(CCNS(=O)(=O)N2CCO[C@@H](C#N)C2)CC1	800012632	JEKIUPRKDJNHPI-AWEZNQCLSA-N	403.505	-0.402	30	20	HBED	
CC#CCS(=O)(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	810777066	UPINNNMBMBFFNI-UHFFFAOYSA-N	413.521	-0.229	30	20	HBED	
COc1ccc(CC(=O)NCC(=O)NCC#N)cc1S(=O)(=O)N1CCOCC1	1323750686	GZGCZEVASJLBER-UHFFFAOYSA-N	410.452	-0.985	30	20	HBED	
CS(=O)(=O)[C@H]1CSCCN1C(=O)CNS(=O)(=O)c1ccc(C#N)cc1	1465321554	QUUCDZGVQGJOSP-AWEZNQCLSA-N	403.507	-0.217	30	20	HBED	
CS(=O)(=O)CC1(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)CC1	1505128445	XJWNDPMSHAWQBS-QWHCGFSZSA-N	408.484	-0.217	30	20	HBED	
C=CCNC(=O)CNCCNC(=O)[C@@H]1CCCN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)C1	1752926383	PJKACORBZJXHHP-PITCONLNSA-N	404.511	-0.344	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CC[C@@]2(C1)CN(C(=O)CN1CCOCC1)CCO2	1779136733	ALSAOQILDIWXKS-BCVDLATCSA-N	404.467	-0.139	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)c3nc(O)n4c3CCCC4)C2)C1	1779349109	PUQAFWMYIHDQRJ-IBGZPJMESA-N	402.407	-0.544	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(C1)CN(C(=O)[C@H]1CCC(=O)NC1)CCO2	1781266543	WWRYBRKBTGFEDQ-MGPUTAFESA-N	407.467	-0.148	30	20	HBED	
C[C@@H](C(=O)N1CC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2)n1cncn1	1784474309	HJHSVDUONJGDCK-KXBFYZLASA-N	403.487	-0.049	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CSc3nc[nH]n3)C[C@@H]21	1784480954	ARQGHGBECFNHKM-QPSCCSFWSA-N	407.496	-0.085	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCOCC3)[C@H]2C1	1786725370	VFSVPOHZSRALMR-XSLAGTTESA-N	409.527	-0.129	30	20	HBED	
COc1cc(C#N)cc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)[C@@H](N)CN)C[C@@H]32)c1	1789257624	YWXTUNWJAAEIEA-MGHWNKPDSA-N	401.467	-0.554	30	20	HBED	
Cc1cc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)ncc1[N+](=O)[O-]	1791075608	DCTLRYLTDBBCNX-XEZPLFJOSA-N	416.390	-0.020	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1=NN(C)C(=O)CC1	1793787880	KWONDVDVQOWRNF-ZJOBFFGXSA-N	407.471	-0.015	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cncc(O)c3)C2)C1	1831401839	HDJDJXAWROICBJ-QRWLVFNGSA-N	403.435	-0.105	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)ncn3)C2)C1	1831419649	PSNLYSCSTDACTQ-LIRRHRJNSA-N	406.439	-0.157	30	20	HBED	
C[C@@H](CC(N)=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1831604275	MNXDIDBVZHQKBM-DOSNPTOISA-N	420.466	-0.334	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCC(N3CCC(NC(=O)C(O)O)CC3)CC2)cc1	1833219167	MHIVOBDVBYFTLH-UHFFFAOYSA-N	400.479	-0.017	30	20	HBED	
O=C1CC[C@@H](C(=O)N2CCO[C@]3(COCCN(C(=O)C#Cc4ccccc4)C3)C2)N1	1835119055	CZBSWDSFIICANX-AVRDEDQJSA-N	411.458	-0.227	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@]3(CN(C(=O)Cn4cnnn4)CCO3)C2)c1	1836148855	RRWODPIBXHUJPN-IBGZPJMESA-N	411.422	-0.685	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cnnn3)C2)C1	1837305726	HQTKBEFFZDLWMD-VQIMIIECSA-N	404.471	-0.102	30	20	HBED	
C[C@H](S)C(=O)N1CCC(OC2CCN(C(=O)[C@@H](O)N3CCOCC3)CC2)CC1	1838405298	QJAGOYHZVVFSNK-IFXJQAMLSA-N	415.556	-0.046	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCOC[C@]2(CN(C(=O)c3cccc(C#N)c3)CCO2)C1	1838907570	ABMONBPTSITJEC-MGPUTAFESA-N	400.435	-0.237	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCNC3=N)C2)C1	1839224993	VGZZEEPBFJZTEV-DNVCBOLYSA-N	424.502	-0.916	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCc1ccc(O)nn1)CCO2	1839652456	FYKSDVSRCRCWPA-FQEVSTJZSA-N	402.451	-0.015	30	20	HBED	
CC(=O)NCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](S)C(C)C)C2)C1	1839882880	CDBPSLSWWSVYNS-SJLPKXTDSA-N	401.529	-0.077	30	20	HBED	
CC(C)(C)n1cc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cn1	1840040842	ASNGDVLIJNFFJH-HXUWFJFHSA-N	418.450	-0.204	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1CCCC12CN(C(=O)C(C)(C)NCCC#N)C2	1841581512	LGIJAVFWXWMJAM-AWEZNQCLSA-N	413.544	-0.201	30	20	HBED	
CCN(CCC#N)S(=O)(=O)N1CCN(c2cc(N3CCOCC3)ncn2)CC1	410123661	UDTJPSOJEACSFP-UHFFFAOYSA-N	409.516	-0.084	30	20	HBED	
CN(C)C(=O)[C@H]1CC[C@H](CNC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)O1	538234191	FIAWUZIBJAHLHY-GDBMZVCRSA-N	408.480	-0.069	30	20	HBED	
N#Cc1ccc(CCC(=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1	609881461	QYOPLLQZHCDGPC-SFHVURJKSA-N	418.519	-0.062	30	20	HBED	
NS(=O)(=O)[C@H]1CCCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1	743324564	GTZFSSVJJXLCMW-NSHDSACASA-N	400.482	-0.605	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NCCc2ccc(OC)c(OC)c2)CC1	761032247	GZJPVJGRJNDPGX-UHFFFAOYSA-N	424.523	-0.552	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1	777286253	FWTXAZRDIFYSHB-JCMHNJIXSA-N	421.479	-0.144	30	20	HBED	
C#CCN(C)CCCNC(=O)C(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21	815860977	KRNALKNGBZFMCY-UHFFFAOYSA-N	406.508	-0.103	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1Cc1ccccc1	839228822	BZRXDSRCLYCXTP-UHFFFAOYSA-N	423.498	-0.043	30	20	HBED	
CCN(CCC#N)C(=O)COC(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1	918991872	OMNRPQCTHQRVPK-UHFFFAOYSA-N	424.479	-0.028	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(CCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1778855119	NVYBBPUJUWUXTO-LJQANCHMSA-N	420.470	-0.341	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCn3ccnn3)C[C@@H]21	1783532739	CPCYOOMLYYOIOX-SRMUPAJBSA-N	416.482	-0.494	30	20	HBED	
CC(C)[C@@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](O)N3CCOCC3)C[C@@H]21	1784535910	FRGZFVGBEBUYQR-FDPKGLCPSA-N	415.556	-0.429	30	20	HBED	
CN[C@H](CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](S)C(C)C)C[C@@H]21)C(=O)O	1786893724	MIGOSRPKNBVGIP-JHZZJYKESA-N	401.529	-0.017	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CNC(=O)OC)[C@H]2C1	1791476562	IEXREPKHUUJCQS-KKUMJFAQSA-N	411.455	-0.169	30	20	HBED	
C[C@@H](NNc1ccccc1)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1792509125	CFLVYODNUOXSGS-BKEDOTJMSA-N	400.435	-0.331	30	20	HBED	
CC(C)(C)OC(=O)NC[C@@H](O)CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CC#N	1795085096	AMZYBQNHDKMZBX-LOUJCGABSA-N	410.471	-0.235	30	20	HBED	
Cc1noc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)/C=N/N2CCCCC2)n1	1797740991	MUPYHWDPPPBAHF-VCENASEYSA-N	404.471	-0.018	30	20	HBED	
CN[C@H](CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1(O)CCCCC1)C(=O)O	1797783074	BVFKWZBSVIIOOQ-YYAJDYIMSA-N	421.494	-0.663	30	20	HBED	
N#Cc1c[nH]c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2cc4n(n2)CCNC4=O)C3)c1	1798693411	VTFZQQCKYQVFBE-FVCICTRLSA-N	423.433	-0.657	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](N)c3ccccn3)C2)C1	1831393788	QBOPESVRXOLNRN-BLIXFSHQSA-N	416.478	-0.424	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3cnn(C)c3)C2)C1	1831393911	RFYASOXHAQNJEY-LAUBAEHRSA-N	418.494	-0.153	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(O)nc3)C2)C1	1831396297	DFPRNFCJGSTKFD-MGPUTAFESA-N	403.435	-0.105	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cncc(O)c3)C2)C1	1831401836	HDJDJXAWROICBJ-FOIQADDNSA-N	403.435	-0.105	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CS(C)(=O)=O)CCO2	1835249828	FRIXXBYTXDRCDK-GOSISDBHSA-N	418.512	-0.530	30	20	HBED	
N#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](N)Cc3cccnc3)C2)C1	1835357206	KOHFYLZWNUVFJM-FXAWDEMLSA-N	401.467	-0.288	30	20	HBED	
CS(=O)(=O)CCC(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1	1838774322	YPBDFDDLIBUCTE-UHFFFAOYSA-N	414.480	-0.492	30	20	HBED	
CC(=O)NCCC(=O)N1CCO[C@@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1839884884	OISXBQAYBNGIDP-XACCNFBGSA-N	420.466	-0.319	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)COCc3ccccc3)C2)C1	1840041352	HWFDFPZEVBWIDB-OAQYLSRUSA-N	416.430	-0.252	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@]2(COCCN(C(=O)C[C@@H](NC)C(=O)O)C2)C1	1840292488	TUXGOBLVTANESL-OXQOHEQNSA-N	409.483	-0.301	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CC3(CCCN3C(=O)CN3CC(=O)NC3=O)C2)c1	1841892366	ZVFIIENIXVDBRP-UHFFFAOYSA-N	411.418	-0.064	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CNC(=O)C(F)(F)F	1847261753	LCTFHDDUDVAZCK-WGPFEIJOSA-N	402.373	-0.275	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)C(C)(C)NCCC#N	1847782889	FERVLPCCCKFORW-KKUMJFAQSA-N	413.544	-0.202	30	20	HBED	
N#Cc1ccc(CS(=O)(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1	16735864	UNGNMKIOBQPTJC-UHFFFAOYSA-N	406.464	-0.609	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCOCC2)CCO1	409501392	MIVKZZBNEXWXQT-IAGOWNOFSA-N	408.480	-0.485	30	20	HBED	
C=C(C)[C@H]1OCC[C@H]1CNC(=O)C(=O)NCCS(=O)(=O)N1CCSCC1	561414080	NMPXCUNFYXEDJT-UONOGXRCSA-N	405.542	-0.421	30	20	HBED	
Cn1cc([C@@H]2CN(C(=O)CNS(=O)(=O)c3ccc(C#N)cc3)C[C@H]2CO)cn1	564763468	WVRWPPWZESJPTQ-RDJZCZTQSA-N	403.464	-0.195	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCCn3nc(C(C)C)nc32)CC1	574304678	URXPMUXCOJYOEK-OAHLLOKOSA-N	417.514	-0.201	30	20	HBED	
CS(=O)(=O)NC[C@@H]1CCCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1	583351042	GPHCPRQQZLIYPM-AWEZNQCLSA-N	414.509	-0.376	30	20	HBED	
CC(C)(C)c1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)NCC(=O)NCC#N)cc1	588077249	NJJHNLVZTHLHQW-GDBMZVCRSA-N	422.507	-0.136	30	20	HBED	
C[C@H]1CN(C(=O)C(=O)NC2CCN(CC#N)CC2)CCN1c1nccn2cnnc12	588124470	AQWJDLQYIQTXHC-AWEZNQCLSA-N	411.470	-0.734	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2coc3ccccc23)c(=O)n1CC(N)=O	610955691	UAGVYUVMNCSBAZ-UHFFFAOYSA-N	408.439	-0.077	30	20	HBED	
C=CCNC(=O)CNC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	611667580	UQFHAVHYZZQQJO-AAEUAGOBSA-N	412.424	-0.863	30	20	HBED	
CCN(CCC#N)C(=O)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)nc1	615079112	HZQQXVUGUWEHAK-UHFFFAOYSA-N	408.484	-0.136	30	20	HBED	
CC(C)OCCCNC(=O)[C@H](C#N)C(=O)c1cc2c(=O)n(C)c(=O)n(C)c2n1C	789402968	MSELEASTJRCXBQ-CYBMUJFWSA-N	403.439	-0.171	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccnn1-c1ccccc1	799111945	NTSCJPKWJHXOBK-UHFFFAOYSA-N	402.436	-0.028	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)NCc1cccc(S(=O)(=O)NCCOC)c1)[C@@H]1CCCO1	806208604	WYTUMDXMPLQSDF-SJORKVTESA-N	423.491	-0.476	30	20	HBED	
CCOCCCNC(=O)[C@@H](C#N)C(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	916869365	XGTDQUULKZOKPF-LBPRGKRZSA-N	404.427	-0.925	30	20	HBED	
COCC(COC)N1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	1641642002	WMNKXRIHVUBEEO-UHFFFAOYSA-N	410.496	-0.358	30	20	HBED	
C=CCC(F)(F)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@H]1NC(=O)NC1=O	1793945516	OCBTWAKIMRLTLA-LSCVPOLPSA-N	400.382	-0.615	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CCc2c(C(=O)OCC)ncn2C1	1800326132	HVYHSJOKBRBBSG-ZXFNITATSA-N	414.462	-0.155	30	20	HBED	
Nc1c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)sc2nccnc12	1800775863	LKXPWGRGQMKBCI-WDAIWFPHSA-N	415.431	-0.435	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H](CNC(=O)CC[C@@H](N)C(N)=O)[C@@H]1c1cccnc1	1807190176	JGPJUBUMDBZENV-MYZZLAAOSA-N	415.494	-0.282	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccnnc3)C2)C1	1829764811	WOGGCHAJPGXSGK-XQQSMPNESA-N	415.450	-0.595	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H](N)Cc4cccnc4)C3)C2)CC1	1835342304	QBGMFDUFLURRII-LAUBAEHRSA-N	413.478	-0.288	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1c[nH]nc1C)CCO2	1838675743	CHIRBMFQHAIDLT-FBQMEGEOSA-N	417.466	-0.353	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CNC(=O)O3)C2)C1	1839222813	BJADROXUCVCXCN-SUNYJGFJSA-N	412.443	-0.648	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3nc4ccccc4[nH]3)C2)C1	1840042682	IINYFDQZTAATIH-HXUWFJFHSA-N	412.402	-0.279	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CCCC12CN(C(=O)C(C)(C)NCCC#N)C2	1841581513	LGIJAVFWXWMJAM-CQSZACIVSA-N	413.544	-0.201	30	20	HBED	
C=CCNC(=O)c1ccc(NC(=O)C(=O)NCCC(=O)N2CCN(C)CC2)cc1	52718653	ZFSZKWGGNUFODT-UHFFFAOYSA-N	401.467	-0.179	30	20	HBED	
C[C@@H](CN1CCOCC1)N(C)C(=O)C(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1	435251531	ZVWALGXSYKWPRA-HNNXBMFYSA-N	411.466	0.316	30	20	HBED	
COCCN(C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	518454866	ODLVEQAQBXKKLF-UHFFFAOYSA-N	402.498	-0.312	30	20	HBED	
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NCC(=O)NCC#N	588077810	ZDXOPDGSWDHNCC-INIZCTEOSA-N	410.452	-0.483	30	20	HBED	
CC(C)OCCOC[C@H](O)CN(C)C(=O)C/N=C1/NS(=O)(=O)c2ccccc21	747417635	IATANMHEGVOWON-CQSZACIVSA-N	413.496	-0.014	30	20	HBED	
CN1CCN(C(=O)C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)CC1=O	749738013	QQWMWIWRFRQQNJ-HMMYKYKNSA-N	421.479	-0.262	30	20	HBED	
CC(C)C[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NS(=O)(=O)CC(N)=O	766929116	KSBOOTBDWBHQOL-LLVKDONJSA-N	416.481	-0.929	30	20	HBED	
C#C[C@@H](C)NC(=O)C(=O)Nc1cc(S(=O)(=O)N2CCN(C)CC2)ccc1OC	784848223	FICRADGTYXDICK-CYBMUJFWSA-N	408.480	-0.292	30	20	HBED	
CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)C(=O)NCCNc1ncccc1C#N	787787407	KCEHTMUQPHDANK-MRXNPFEDSA-N	415.498	-0.460	30	20	HBED	
Cc1sc(NC(=O)CN2CCN([C@@H]3CS(=O)(=O)C[C@H]3O)CC2)c(C#N)c1C	1341424110	JIMNEWLNXRAGDS-HUUCEWRRSA-N	412.537	-0.049	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1783931845	YPQZUNPZSCTYKD-RTBURBONSA-N	404.423	-0.054	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC3CC3)[C@H]2C1	1784382263	OXVYBQMJBOVCQW-HJWJTTGWSA-N	411.524	-0.293	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CS(=O)(=O)CC)[C@H]2C1	1784451194	QAVLRZBALJSGFN-VGWMRTNUSA-N	416.540	-0.026	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCOCC3)[C@H]2C1	1786721051	CTSLZNXHCNYALS-MHBWLJGSSA-N	420.510	-0.843	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C(C)(C)NCCC#N)C[C@@H]21	1789940218	DXJIHGNKRGNKEY-QAETUUGQSA-N	419.526	-0.131	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C3CCC4(CC3)OCCO4)[C@H]2C1	1790737960	AXKQRQOKONSEOB-ULQDDVLXSA-N	420.462	-0.013	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN)C[C@@H]21	1792258247	ZSYVHARSIYMXRF-VGWMRTNUSA-N	408.499	-0.159	30	20	HBED	
O=C1CC[C@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC2(O)CCCCC2)C3)N1	1795389074	KPOKGRYPNRFJPA-YYAJDYIMSA-N	403.479	-0.447	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(O)ncn1)C2	1797740349	CUQYVUMAPJKQPP-VZEZJPMCSA-N	402.455	-0.143	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCOCC1)C2	1797741067	WZQXZCVRLHAMRB-JNHVKJCHSA-N	407.515	-0.620	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2	1797940889	CEJXMLIYWGQQLP-LJCCNALRSA-N	417.506	-0.035	30	20	HBED	
CCNC(=S)NCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1800182377	IIOIAMJFSRCITQ-MIFYACCESA-N	424.571	-0.658	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CSc2nc[nH]n2)c1	1801299384	HPGUXTZQBJUWOJ-JJLQDPRZSA-N	401.452	0.000	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC2(CCCN(C(=O)CN3C(=O)CNC3=O)C2)CC1	1806582985	YGASFIKWWCBFSH-HNNXBMFYSA-N	404.467	-0.192	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C(=O)OCC)CC3)C2)C1	1831402051	MJQIMPGQCXQQKD-JXFKEZNVSA-N	422.478	-0.176	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc4n(n3)CCNC4=O)CCO2)C1	1834564650	GBKQYIJZSSKWBX-KZULUSFZSA-N	423.495	-0.985	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CS(C)(=O)=O)CCO2	1835249829	FRIXXBYTXDRCDK-SFHVURJKSA-N	418.512	-0.530	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835675571	WMZFUQKXHCAICY-QRWLVFNGSA-N	423.514	-0.764	30	20	HBED	
Cc1cnn([C@H](C)C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840043978	GPSBXPBDZZLTQO-BEFAXECRSA-N	404.423	-0.703	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC12CN(C(=O)CCN1C(=O)c3ccccc3C1=O)C2	1846194878	ZMAXDSWRQOKRDZ-UHFFFAOYSA-N	409.398	-0.036	30	20	HBED	
CN(CCNC(=O)C(=O)Nc1ccn(CCC#N)n1)S(=O)(=O)c1cccs1	435833093	DULYEVQYBUSONU-UHFFFAOYSA-N	410.481	0.234	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN([C@H](C)C(=O)N3CCCC3)CC2)C1=O	446452246	BOJHWFFCVDHBPG-CQSZACIVSA-N	405.455	-0.882	30	20	HBED	
COC(=O)[C@H]1CNC(=O)CN1CC(=O)N1CCN([C@@H](C#N)c2cccs2)CC1	447916834	PUJZCQWUZSZTBR-UONOGXRCSA-N	405.480	-0.570	30	20	HBED	
N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	471792508	ZITDLQHZFPCZQU-LBPRGKRZSA-N	414.465	-0.040	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)C1=O	523705836	VQLFOCGYBXUPSG-UHFFFAOYSA-N	408.436	-0.470	30	20	HBED	
CC(C)(C)n1cc(C#N)c(NC(=O)C(=O)NCC(=O)NCCN2CCCCCC2)n1	551545205	CBWYPGWTPDVNRM-UHFFFAOYSA-N	417.514	0.557	30	20	HBED	
N#C[C@H](C(=O)[C@@H]1CCCN(C(=O)N2CCCC2)C1)C(=O)N1CCS(=O)(=O)CC1	732908806	RXBGLYNKOUCIEI-HUUCEWRRSA-N	410.496	-0.120	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cnn(CCOC)c2)c(=O)n1CCOC	743725728	XYACYTAMCYNTHC-UHFFFAOYSA-N	419.507	-0.572	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)NCC(=O)N[C@H](C)c2ccc(F)cc2)CC1	744394751	JVELRUKDYJINNQ-MRXNPFEDSA-N	417.485	-0.514	30	20	HBED	
C#CCNC(=O)CN1CC(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1	746493076	MRTGIYNMEAHZFK-UHFFFAOYSA-N	400.501	-0.698	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCO[C@@H](C(=O)OC(C)(C)C)C2)c1=O	747464855	CDVCAUFDUHYZAN-CQSZACIVSA-N	408.455	-0.456	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@@](C)(O)CN2Cc3ccccc3C2=O)CC1	756825074	QNSHBUQCJJJIRA-QFIPXVFZSA-N	412.490	-0.323	30	20	HBED	
C=Cn1cc(C=c2sc(=C(C#N)C(=O)NC3CCCC3)n(CC(N)=O)c2=O)cn1	772313652	LRNRLPAEBABLNQ-UHFFFAOYSA-N	412.475	-0.746	30	20	HBED	
C#CCC[C@@H](O)CNC(=O)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1	798364820	LFPQNXIMDMDRBW-MRXNPFEDSA-N	409.512	-0.393	30	20	HBED	
Cc1cc(C)n(-c2nnc(S)n2N=Cc2nc3c(c(O)nc(=O)n3C)n2C)n1	920370335	HHEWOORYNNVGTH-UHFFFAOYSA-N	400.428	-0.062	30	20	HBED	
CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21	1300576260	LLFWMXINNKIMRI-KGYLQXTDSA-N	415.493	-0.568	30	20	HBED	
N#C[C@]1(F)CCN(c2nnc(-c3cnccn3)n2C[C@@]2(O)CCS(=O)(=O)C2)C1	1770728619	RSLLJKWOETUMDD-CVEARBPZSA-N	407.431	-0.273	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)Cc1ccc3c(c1)OCO3)CCO2	1783561115	FJTUHMAHFPFZKR-FQEVSTJZSA-N	400.387	-0.124	30	20	HBED	
C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ccc(-n4c(O)nnc4O)cc3)C[C@@H]21	1790793940	QGTLQPRVMAYBTG-BPUTZDHNSA-N	411.418	-0.095	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@](C)(O)CC(=O)O)[C@H]2C1	1791280605	NYCDRCPIVHOJDJ-YPTDYUDTSA-N	410.467	-0.380	30	20	HBED	
C[C@H](C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C(C)(C)NCCC#N)C[C@@H]21)n1cnnn1	1791685444	DKBUOJYDJLGTJX-UGUYLWEFSA-N	418.502	-0.504	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](O)N1CCOCC1	1797810587	YPKCVWGHSOGVQC-KSPMYQCISA-N	412.487	-0.973	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1O)C2	1800452351	GMKXCPWVWAGHBP-RIUYPTKQSA-N	421.494	-0.173	30	20	HBED	
O=C(NC[C@@H]1CCN(C(=O)/C=N/O[C@@H]2CCCCO2)[C@@H]1c1cccnc1)C(O)O	1802921144	XMORISPXPTWBKG-HPFRYNLZSA-N	406.439	-0.073	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)[C@@H](N)CN)C2	1804371943	HQPDTGJZGFDUTI-QRJUGERDSA-N	407.515	-0.173	30	20	HBED	
C#CCO[C@H](C)C(=O)Nc1cc([C@@H]2CCCCN2C(=O)CN2C(=O)CNC2=O)[nH]n1	1815194640	KMVGKGIOPOVIFI-OCCSQVGLSA-N	416.438	-0.008	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)CNC(=O)C(F)(F)F)CC2	1825674742	NZSAKFXJLYRNIT-SSDOTTSWSA-N	418.353	-0.178	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@H](O)N4CCOCC4)C3)C2)C1	1829668974	MIVICRDRKMBDOH-ICSRJNTNSA-N	409.483	-0.940	30	20	HBED	
Cn1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C(C)(C)NCCC#N)C3)C2)cn1	1834170113	CQPMAJSQPSUZSI-FQEVSTJZSA-N	418.498	-0.228	30	20	HBED	
Cn1ccnc1C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1834396186	RMXICLKHWHBWFZ-CCULFSDZSA-N	418.498	-0.038	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)Cn4ccncc4=O)C3)C2)CC1	1835346634	LVMJTZIWCVZSRO-LJQANCHMSA-N	401.423	-0.997	30	20	HBED	
C#CCCC(=O)N1CCC(OC2CCN(C(=O)CN(C)C(=O)C(=O)O)CC2)CC1	1838730551	YUKDPBCSCCEVFI-UHFFFAOYSA-N	407.467	-0.059	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)CCCn3ccnc3)C2)C1	1840044476	YKSJPRBMNSOKNQ-LJQANCHMSA-N	404.423	-0.792	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2)n1cncn1	1840815803	HBDHSUBSDXVQER-HNAYVOBHSA-N	402.455	-0.011	30	20	HBED	
CC(C)(C)OC(=O)NCC[C@@H](O)C(=O)N1CC2(CCCN2C(=O)C#CC(=O)O)C1	1846196283	HIXZXAQVWWSKEI-CYBMUJFWSA-N	409.439	-0.447	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccccc2C(=O)OC)c1=O	7394481	WDRPFFHNTMTWFL-UHFFFAOYSA-N	400.391	-0.031	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(F)c(N3C(=O)CNC3=O)c2)C1=O	478380598	SPZOMTORYBYJGZ-UHFFFAOYSA-N	403.326	-0.203	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H](C)CN2C[C@@H](C)C[C@H](C)C2)CC1	481046570	VTCMQMKMLOOPPP-OKZBNKHCSA-N	407.559	-0.085	30	20	HBED	
Cc1nc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C#N)nc3)CC2)cn1C	481075300	SBPHCMSWPHWMSM-UHFFFAOYSA-N	410.481	-0.310	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N(C)C[C@@H](O)CN1CCOCC1	497005709	UXBKMJDIGFVOTO-GOEBONIOSA-N	410.496	-0.623	30	20	HBED	
CN1CCN(CCCCNC(=O)C(=O)N2CCN(c3ncccc3C#N)CC2)CC1	572904574	GRZCPICIYHNSQJ-UHFFFAOYSA-N	413.526	-0.254	30	20	HBED	
CN(C(=O)CN1CCN(C(=O)CN2C(=O)CCC2=O)CC1)C1(C#N)CCCCC1	609204110	OWPYUFBEUREMKH-UHFFFAOYSA-N	403.483	-0.036	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1	610798714	UJVHINLBBXLCQC-TZMCWYRMSA-N	414.509	-0.235	30	20	HBED	
C=CCOc1ccccc1CNC(=O)C(=O)NCCN1CCN(S(C)(=O)=O)CC1	671358625	SBDGXQUBNGDZMT-UHFFFAOYSA-N	424.523	-0.439	30	20	HBED	
C#CCN1CCN(C(=O)CN2CCN(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)CC2)CC1	746500045	RTKFYRAOUQOKSN-BGYRXZFFSA-N	403.571	-0.114	30	20	HBED	
CCn1nccc1C=c1sc(=C(C#N)C(=O)NCCOC)n(CCOC)c1=O	753788427	MPOSDCVCOHYEEU-UHFFFAOYSA-N	405.480	-0.962	30	20	HBED	
C=C(Br)CNC(=O)C(=O)Nc1ccn(CC(=O)N2CCOCC2)n1	759027975	PNPZVLKFYKGPEU-UHFFFAOYSA-N	400.233	-0.295	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NCCO[C@H]2CCCC[C@H]2C)CC1	761032292	HAKLNFSRNMWNJQ-SJORKVTESA-N	400.545	-0.217	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)Cn2ccc(=O)n(C)c2=O)cc1	918608792	NZOCSXYEKGEJPC-HMMYKYKNSA-N	419.463	-0.002	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)ON=C(C)C)C2	1797969121	YQNOYBMQERBFIA-USACIQFYSA-N	412.487	-0.472	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(Cl)cc2nn[nH]c12	1798619904	CVQQHMRCZZLUCZ-WRBXQSRGSA-N	417.809	-0.098	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)NC(=O)CCC)C2)C1	1831396022	HAHKTVAGIBJLPX-CBGDNZLLSA-N	423.510	-0.214	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C(=O)O)ncn3)CCO2)C1	1833496260	JXGWWKJCHHPJJI-PIGZYNQJSA-N	410.452	-0.437	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H]3CCC(=O)N3)CCO2)C1	1835312428	XODPILDRSSSRBS-CXAGYDPISA-N	401.410	-0.067	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccccc3=O)CCO2)C1	1835991947	CYTXNKJWBSYEIG-FQEVSTJZSA-N	402.451	-0.146	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)Cn4ccccc4=O)CCO3)C2)CCC1	1836000738	KFWJONPNNBGMQI-NRFANRHFSA-N	414.462	-0.001	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cn3ccsc3n1)CCO2	1837053174	DECNUHBIKXRNHQ-SFHVURJKSA-N	418.431	-0.446	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3ccn(C)n3)C2)C1	1837396753	JKFGQOUJHIVMSV-UTKZUKDTSA-N	420.510	-0.008	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cc[nH]n3)C2)C1	1837402485	BPDZFVGYYCQRCG-UZLBHIALSA-N	406.483	-0.018	30	20	HBED	
C[C@H](CN)C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/O[C@@H]3CCCCO3)CCO2)C1	1837527054	JAZXXKTYWJJZHH-WGWLZGOESA-N	412.487	-0.433	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(OC2CCN(C(=O)CN3CCCC3=O)CC2)CC1	1837809559	HQHUDVXXRATOKA-UHFFFAOYSA-N	405.451	-0.305	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)COc3ccccc3)C2)C1	1840041321	FWUAKZPOIDFODS-FQEVSTJZSA-N	402.403	-0.390	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](O)Cc3ccccc3)C2)C1	1840044651	PLYNZZTYQGKZRM-UWJYYQICSA-N	416.430	-0.866	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)n3cncn3)CCO2)C1	1840419089	UILDDUMTNRAJAV-FTRWYGJKSA-N	421.498	-0.131	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cnc(O)nc4O)C3)C2)CCC1	1840813708	QAPHEDRERADHMO-LJQANCHMSA-N	417.422	-0.348	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN)C2)C1	1840909663	ZXHQLFNRHLMJDS-FOIQADDNSA-N	424.498	-0.682	30	20	HBED	
CCNC(=O)CN1CCCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1	109120244	POKYBNQCUJCUQW-UHFFFAOYSA-N	421.523	-0.151	30	20	HBED	
CCOC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C(=O)Nc1nn(C(C)(C)C)cc1C#N	427717553	CMIILMMOVATVQP-QWRGUYRKSA-N	406.443	0.021	30	20	HBED	
COC(=O)[C@@H](O)C1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	438203721	TUHFNSPQLHTRPQ-WBMJQRKESA-N	409.464	-0.002	30	20	HBED	
CC(C)NC(=O)CN1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	479964160	TTWXOZHAICASAQ-HNNXBMFYSA-N	421.523	-0.106	30	20	HBED	
N#C[C@@H]1CN(C(=O)CN(CC(=O)N2CCO[C@@H](C#N)C2)Cc2ccccc2)CCO1	564313148	YLBIKQWLWZRADY-KDURUIRLSA-N	411.462	-0.009	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCC[C@@H](N3CCCCC3=O)C2)c1=O	732797131	FLMPWLBAAURSLH-MRXNPFEDSA-N	403.483	-0.022	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NC)sc(=Cc2ccc(-n3cncn3)c(F)c2)c1=O	758084587	RZHHJABZJSSLQL-UHFFFAOYSA-N	408.418	-0.488	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)NCc2cnn[nH]2)c1	783936119	JWRVUZAUPZIAQU-STZFKDTASA-N	405.440	-0.128	30	20	HBED	
C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)C(=O)NCCNc2ncccc2C#N)CC1	787778261	OENYNTXXOVVNET-AWEZNQCLSA-N	413.482	-0.707	30	20	HBED	
COC(=O)CNC(=O)[C@H]1CCCN1C(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	1142593212	MGDYJVHSFMFYEH-CYBMUJFWSA-N	422.463	-0.605	30	20	HBED	
Cn1cc(-c2nnc(N3CCN(C4CC4)[C@H](C#N)C3)n2CCNS(C)(=O)=O)cn1	1769006732	BJFAKGIKHIQQRP-OAHLLOKOSA-N	419.515	-0.596	30	20	HBED	
CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)N1CC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1781015241	IDXKGBHHDNHXQI-VLIAUNLRSA-N	421.450	-0.086	30	20	HBED	
O=C1C[C@@H](C(=O)N2CC[C@]3(CN(C(=O)C#CC4(O)CCCCC4)CCO3)C2)CN1	1783163158	QOOZDUYAPDTBMV-IERDGZPVSA-N	403.479	-0.349	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CS(C)(=O)=O)C[C@@H]21	1788572681	DZYAIJSWJMVIIF-AJNGGQMLSA-N	402.513	-0.416	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(OC)n(C)n1)C2	1792489751	OPJJRXIHJYWKFV-KUIZXIRVSA-N	417.466	-0.510	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(=O)Nc1cccnc1)C2	1793344905	VCBJOFKFCFEEJV-PNBKFKSVSA-N	400.435	-0.352	30	20	HBED	
CC(C)[C@@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNCP(=O)(O)O)C2	1793383243	NNCBTFZQZATNOC-ZMJPVWNMSA-N	409.445	-0.745	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCOC1=O)C2	1797810828	YVKXIEGKUVWTHF-SCNUHAGKSA-N	424.454	-0.443	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(CO)on1)C2	1797815937	YIZUZBUGWCHCSY-NUTKJQMRSA-N	422.438	-0.101	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc(CO)o1	1798116441	RPPSWDDLGHKLDA-KUIZXIRVSA-N	403.435	-0.167	30	20	HBED	
C[C@@H](CNC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800774633	NWUSDLVDIPTKHJ-ZJOBFFGXSA-N	423.466	-0.175	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1CCN(C(=O)CC[C@H](N)C(N)=O)[C@H]1c1cccnc1	1803542591	IEKMCXCSEVRVLV-WMEZAQDKSA-N	415.494	-0.282	30	20	HBED	
C[C@H](S)C(=O)NC[C@H]1CCN(C(=O)CN2C(=O)CNC2=O)[C@@H]1c1cccnc1	1813034923	BAEPOFNYZWISMT-NORZTCDRSA-N	405.480	-0.043	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3c(C)noc3N)C2)C1	1831393327	JQDFEAQECYMRCU-LIRRHRJNSA-N	406.439	-0.326	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3cc([N+](=O)[O-])cn3)CCO2)C1	1832803951	OBEFICPGQCOHNG-BLLLJJGKSA-N	413.456	-0.434	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCN1CCN(C)CC1)CCO2	1835404814	OGXXATYBKDNZJI-QFIPXVFZSA-N	420.554	-0.116	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3C[C@@H](O)C3)C2)C1	1835677176	KZFXJCHPRNUDCH-GQIGUUNPSA-N	408.499	-0.504	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837440225	FTNFXDXXXIRMHQ-JFVAUKISSA-N	423.514	-0.574	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838738049	NOTUUKCDPLGIKB-XOBRGWDASA-N	415.450	-0.353	30	20	HBED	
CC(=O)NCC(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1839859367	GFRRGMBTLAXWFE-MRUVXERFSA-N	409.487	-0.949	30	20	HBED	
C[C@@H](Oc1ccccn1)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840427278	AHVLGEGMMDJMRT-FOIQADDNSA-N	417.418	-0.607	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)C[C@H]1NC(=O)NC1=O	1848129784	YMDOOESMOALDJW-ILXRZTDVSA-N	411.418	-0.263	30	20	HBED	
N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2ccco2)c(=O)n1Cc1ccon1	480934151	JZDAKCMJLJGNJE-UHFFFAOYSA-N	412.427	-0.099	30	20	HBED	
C[C@H]1CO[C@H](CO)CN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	483472420	LVWCZXXAZLJMOT-RDJZCZTQSA-N	422.507	-0.527	30	20	HBED	
CCOC(=O)CNC(=O)[C@H]1COCCN1CCS(=O)(=O)c1ccc(C#N)cc1	497571475	PKZSMQQPOIUVIS-MRXNPFEDSA-N	409.464	-0.288	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)N3CCC[C@@](O)(C(N)=O)C3)n2)c(F)c1	505444570	FKBDEUSOKDFTFP-SFHVURJKSA-N	400.370	-0.340	30	20	HBED	
N#Cc1ncn(CCNS(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)n1	511398495	PAXMLQKGMOOTKX-UHFFFAOYSA-N	410.481	-0.087	30	20	HBED	
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)NCC(=O)NCC#N)CC2)cc1	511897343	RXXCYYKEFMFHMV-UHFFFAOYSA-N	407.452	-0.455	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC[C@H](Oc2ccc(F)cc2)C(=O)OC)C1=O	534777928	WEEGHOKBPJUHMC-ZDUSSCGKSA-N	407.354	-0.161	30	20	HBED	
Cn1c(N2CCN([C@@H](C(N)=O)c3ccc(Cl)cc3)CC2)c(C#N)c(=O)n(C)c1=O	541850687	SWFSKUSTPMHWDK-OAHLLOKOSA-N	416.869	-0.042	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@H](C)C(=O)Nc2cccc(C(=O)NC)c2)CC1	761031837	DGYMBSXZVFXXCD-CQSZACIVSA-N	407.496	-0.542	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1S(=O)(=O)N1CCC2(CC1)OCCO2	766832142	GZBCIBCNPOFLIS-CQSZACIVSA-N	408.484	-0.058	30	20	HBED	
Cn1ccnc1C(=O)[C@H](C#N)C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1	770862309	LUNFIAYRVUPBID-CQSZACIVSA-N	415.431	-0.254	30	20	HBED	
COC(=O)Cn1cc(CCOC(=O)CNS(=O)(=O)c2cccc(C#N)c2)nn1	795324545	PTGFTFZACOSHDZ-UHFFFAOYSA-N	407.408	-0.613	30	20	HBED	
C#CCN(C)CCCNC(=O)C(=O)Nc1ccccc1OCC(=O)N1CCOCC1	815859676	JQNSRBPOYZCEGQ-UHFFFAOYSA-N	416.478	-0.066	30	20	HBED	
C=C(C)CN(CC)C(=O)[C@H](C)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	920409327	ZECKLXDQJXHISA-HOTGVXAUSA-N	421.585	-0.066	30	20	HBED	
N#Cc1cn(CCC(=O)NC2(C(=O)N3CCOCC3)CCCCC2)c(=O)nc1O	1457155871	OMCZEJKJCLXYNN-UHFFFAOYSA-N	403.439	-0.111	30	20	HBED	
COCCN(CCC#N)c1nnc([C@H]2CCC(=O)N2)n1CCC(=O)N1CCOCC1	1619912053	PQXYSQDCVUGFOB-OAHLLOKOSA-N	419.486	-0.155	30	20	HBED	
CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@@H](C#N)C3)n2Cc2ccco2)C1	1712707119	WMEKRFZYXCWDIY-GJZGRUSLSA-N	422.467	-0.019	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cncn3C)C[C@@H]21	1783530121	HAZCZHODODLKPO-HBRMBBLDSA-N	401.467	-0.128	30	20	HBED	
COCCn1ccc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)n1	1791075658	JVQHGBSIUOVJAB-DZKIICNBSA-N	404.423	-0.789	30	20	HBED	
C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(O)O	1792793809	WPYFGJUZUVTFNC-CRWXNKLISA-N	413.471	-0.644	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccc(=O)n1O)C2	1795598321	QKOAHBVEAJILSF-XOIINTDNSA-N	417.466	-0.429	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnncc1C(=O)O	1798099487	IFBOAZBLKSXWFP-NOXHYTERSA-N	418.450	-0.049	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nccnc1C(N)=O	1798354645	RKQVSSUSDSKTGP-YIYPIFLZSA-N	403.439	-0.630	30	20	HBED	
CC(C)(C)OC(=O)NCC[C@H](O)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)C#CC(=O)O)C2	1800168225	DVEUYSAUGFIPRP-XGUBFFRZSA-N	423.466	-0.012	30	20	HBED	
C=CCOCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1C(=O)C=CC1=O	1801117715	INBMMDPUPUUNRS-YVWYUNDQSA-N	405.451	-0.516	30	20	HBED	
O=C(NC[C@@H]1CCN(C(=O)/C=N/O[C@H]2CCCCO2)[C@@H]1c1cccnc1)C(O)O	1802921145	XMORISPXPTWBKG-MQAXMTKSSA-N	406.439	-0.073	30	20	HBED	
CN1CCN(CC(=O)N2CCOC[C@]3(C2)CN(C(=O)C(C)(C)C#N)CCO3)CC1	1830057405	DTEZXXOUIXZGQN-FQEVSTJZSA-N	407.515	-0.760	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCOC3=O)CCO2)C1	1831012880	GZOFEHQFUNYLLK-BEFAXECRSA-N	411.455	-0.514	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCn3cncn3)C2)C1	1831402580	LCAFIUFIZDZXDY-QFBILLFUSA-N	405.455	-0.837	30	20	HBED	
C=CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)CC[C@@H](N)C(N)=O)CC2)CC1	1833474214	ZRNLWRBPXGXFPE-CRAIPNDOSA-N	423.558	-0.258	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1coc(C)n1)CCO2	1834202472	CLZQGUQWUDTYAM-BBIZLLLXSA-N	418.450	-0.089	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCCC3=O)C2)C1	1837397402	PZMZFMDRLLQWDZ-KKSFZXQISA-N	423.510	-0.362	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccc(C#N)cc3)CCO2)C1	1838952903	LXQXVFGKCSPVDD-FOIQADDNSA-N	400.435	-0.237	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccc(CC#N)cc3)CCO2)C1	1839363320	DSNDJZXAVFMORR-IIBYNOLFSA-N	414.462	-0.043	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)CS(C)(=O)=O)C2)C1)C(F)(F)F	1839892305	FZJQKPAVDCYFAW-CQSZACIVSA-N	414.402	-0.394	30	20	HBED	
COCc1c[nH]c(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840043020	COJKQIGVMUUOCD-LJQANCHMSA-N	405.407	-0.681	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)n1cnnn1)CCO2	1840474494	UNIPNXGNNLDQGM-LPHOPBHVSA-N	422.486	-0.327	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)c3nccnc3C(N)=O)C2)C1	1840842914	JOBQGQKMNCIUQH-LJQANCHMSA-N	401.423	-0.941	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CC2(CCCN2C(=O)CN2CCS(=O)(=O)CC2)C1	1841893286	UCPYECCTGJHKEG-HNNXBMFYSA-N	403.570	-0.125	30	20	HBED	
COc1cc(CNS(=O)(=O)N2CCO[C@@H](C#N)C2)ccc1OCC(=O)N(C)C	409570123	JNBZJGYJAACUMI-AWEZNQCLSA-N	412.468	-0.279	30	20	HBED	
COC(=O)[C@@H]1CS(=O)(=O)CCN1C(=O)CCc1c(C)nc2c(C#N)cnn2c1C	460493351	SEGHLSKFBPNEFJ-HNNXBMFYSA-N	419.463	-0.051	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NCCNC(=O)c1ccco1	460615348	RPCCIJIEAHGFHC-UHFFFAOYSA-N	407.390	0.525	30	20	HBED	
COCCN(C(=O)CN1CCOC[C@H]1C#N)c1c(O)nc(=O)n(CC(C)C)c1N	471225212	BTDYZURAINLBGC-CYBMUJFWSA-N	408.459	-0.609	30	20	HBED	
N#Cc1ccc(N2CC[C@H](N3CCN(C(=O)C(=O)N4CCOCC4)CC3)C2=O)cc1	532894071	QFUQZKSJBIUFIJ-SFHVURJKSA-N	411.462	-0.333	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)CCO1	549986732	FDHLABIXMCLHBJ-ZDUSSCGKSA-N	409.424	-0.178	30	20	HBED	
N#Cc1c(Br)cccc1S(=O)(=O)N1CCN(S(N)(=O)=O)CC1	557432427	ITWGJNBVZMABNT-UHFFFAOYSA-N	409.287	-0.169	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H](CC(=O)NC)c2ccccc2)CC1	557931339	PVYBBJOLLPLOFT-QGZVFWFLSA-N	415.494	-0.574	30	20	HBED	
N#CCN1CCC(NC(=O)NCCC(=O)N2CCN(c3ncccn3)CC2)CC1	609341337	MDIKETYECGLCKI-UHFFFAOYSA-N	400.487	-0.198	30	20	HBED	
Cn1c(N)c(C(=O)CN2CCN([C@H](C#N)c3ccc(F)cc3)CC2)c(=O)n(C)c1=O	679537467	CIIGLRCDGFCDQA-OAHLLOKOSA-N	414.441	-0.130	30	20	HBED	
CCN(C(=O)COC(=O)CNC(=O)c1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1	727010996	VCYQYMYOIDDMFA-OAHLLOKOSA-N	407.448	-0.133	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCCC[C@H]1CS(N)(=O)=O	769586987	RYRBOIASENOGEE-OCCSQVGLSA-N	414.509	-0.105	30	20	HBED	
COc1cc(OC)c(OC)cc1C=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	771896699	GRVMBSLESDTROP-UHFFFAOYSA-N	412.424	-0.578	30	20	HBED	
C[C@@H]1C[C@@H](NC(=O)C(=O)NCCNc2ccc(C#N)cn2)C(=O)N1c1cnn(C)c1	809007012	NTAJKGFELKLMIO-IUODEOHRSA-N	410.438	-0.475	30	20	HBED	
N#C[C@@H](C(=O)Cn1cc(Br)ccc1=O)C(=O)N1CCS(=O)(=O)CC1	1341887402	ZJVDCHGCKCEODO-NSHDSACASA-N	416.253	-0.423	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@]2(CN(C(=O)CN3C(=O)CNC3=O)CCO2)C1	1781391913	WOHFBXHQGHYBLV-ACJLOTCBSA-N	409.443	-0.831	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(CCN(C(=O)CN(C)C(=O)C(=O)O)C2)C1	1782745740	QWVSICQMNWGNDM-LJQANCHMSA-N	411.455	-0.658	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@]2(CN(C(=O)[C@H](O)N3CCOCC3)CCO2)C1	1783197448	KLBBMBVRSIWDHF-YOEHRIQHSA-N	403.426	-0.322	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)Cn3cncn3)C[C@@H]21	1784486168	YDWJIGYWZUSPLA-ZBRFXRBCSA-N	403.483	-0.068	30	20	HBED	
C=CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](O)NC(=O)OCC)C[C@@H]21	1784504532	RMUQOHGWEFLRRA-JLHDYFKBSA-N	413.471	-0.378	30	20	HBED	
N#Cc1ccc(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CN4CCNC4=N)[C@H]3C2)cc1	1786840376	CVOOXZPBCCNWTL-FHWLQOOXSA-N	424.505	-0.080	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](CC)NC(N)=O)[C@H]2C1	1787405450	NTNZKRUDLRDKSU-VIDVPJGOSA-N	421.498	-0.729	30	20	HBED	
Cn1cnc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)c1C(F)(F)F	1796606330	MUTKKUAGPIDXQT-DDFAGTSDSA-N	414.340	-0.270	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)S)C2	1797793879	UIYGQABBGGFVEC-SWMGHYKJSA-N	402.469	-0.611	30	20	HBED	
COc1cccc(OC)c1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1798828167	CKVCZTVAWKQYBA-DBWKPXFBSA-N	402.403	-0.005	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)CN2CCOC2=O)[C@H]1c1cccnc1	1803338257	AZMPXTDQDQRGOD-RDTXWAMCSA-N	400.391	-0.372	30	20	HBED	
Cc1cccc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)n1	1830922889	OUNFPMOOMGVKFF-HXUWFJFHSA-N	401.419	-0.523	30	20	HBED	
CN(C)C(=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1835430900	CGIGNFBGAVZECK-DKLCPLSMSA-N	406.439	-0.757	30	20	HBED	
CN(C)C(=O)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(CC#N)cc3)C2)C1	1835434769	MBYPCHGMYGONMJ-NRFANRHFSA-N	414.462	-0.089	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)COc3cccnc3)C2)C1	1840041199	XUZQINSFMLOVIX-IBGZPJMESA-N	403.391	-0.995	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc4ccnn4c3)C2)C1	1840044249	AIEQHZKTALAMPJ-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)n1cnnn1)CCO2	1840479176	OKCGCXOGEKYEGN-RKVPGOIHSA-N	423.474	-0.509	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)CCOCC)CCO2	1840521201	XJJHCOJHTRYQQX-PRPIBZDOSA-N	409.483	-0.272	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)[C@@H](COC(C)=O)OC(C)=O)C2	1841054733	JZHYMMSBBBAXTF-MWWKQMNYSA-N	421.450	-0.457	30	20	HBED	
O=C(c1cc(=O)n2[nH]cnc2n1)N1CC2(CCCN2C(=O)/C=N/N2CCCCC2)C1	1844258769	QNFPLDYHPXASIF-UFFVCSGVSA-N	412.454	-0.294	30	20	HBED	
O=C(Cn1ccncc1=O)N1CC2(CCCN2C(=O)/C=N/O[C@@H]2CCCCO2)C1	1844302090	AEZXBIXEZRYUCE-PGNNWUFWSA-N	403.439	-0.024	30	20	HBED	
C=CCNC(=S)N1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1	15153070	HKEICJJTUHRBGD-UHFFFAOYSA-N	404.539	-0.299	30	20	HBED	
C[C@@H]1CC(=O)C[C@@H](C(=O)N2CCN(CC#N)CC2)[C@@H]1C(=O)N1CCN(CC#N)CC1	468324630	XTORYKCPUAYHME-BHIYHBOVSA-N	414.510	-0.447	30	20	HBED	
C=CCn1c([C@@H]2CCCO2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1	508462755	ZTJUFGGUYSHHFO-HNNXBMFYSA-N	404.471	-0.177	30	20	HBED	
N#CCNC(=O)CNS(=O)(=O)c1ccc(S(=O)(=O)NCC(F)(F)F)cc1	511057043	GJLMFGWUPZVKEW-UHFFFAOYSA-N	414.387	-0.555	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H]2CCCn3cc(C)nc32)CC1	570547352	ZFGAZMWSPMSIIN-INIZCTEOSA-N	402.499	-0.368	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)Nc2cccc(C(=O)NCC)c2)C1=O	726042166	FCORBZTWQAIDSF-UHFFFAOYSA-N	416.390	-0.105	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)Nc2cnn(CC(=O)NCCOC)c2)c1	741738068	SETRMPGINBDJKA-UHFFFAOYSA-N	419.463	-0.191	30	20	HBED	
COC(=O)C[C@@H](C)N1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	746621554	YLYHNHZRCKJVNP-CYBMUJFWSA-N	408.480	-0.179	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)NCCNc1ccc(C#N)cn1	763025894	UTRUEHRZMTUGIW-LBPRGKRZSA-N	416.463	-0.053	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2nccn3c(Br)cnc23)CC1	769763640	ZLXNMONCYWYUHM-UHFFFAOYSA-N	405.256	-0.001	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)CCNC(=O)OCc2ccccc2)CC1	771751119	JVGHKESWQTVFBX-UHFFFAOYSA-N	422.507	-0.390	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN2C(=O)N(CC)C(=O)[C@H]2C1)c1cc[nH]n1	772343258	ONFMSXXZOYTHCP-GFCCVEGCSA-N	406.399	-0.812	30	20	HBED	
O=C1C=CC=N/C1=C(/O)NCCNC(=O)N1CC(S(=O)(=O)NC2CCCC2)C1	781936570	BAIKCWYRGXJAED-FOCLMDBBSA-N	411.484	-0.231	30	20	HBED	
CCn1cc(C#N)c(=O)n(CC(=O)NN2C(=O)N[C@](CC)(c3ccccc3)C2=O)c1=O	915794727	WRIFBBJUTFDECM-HXUWFJFHSA-N	424.417	-0.210	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCNC(=O)C2)cc1	918286781	MDKKAAVNFDGTAG-ZHZULCJRSA-N	407.452	-0.604	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)NCC2(N3CCOCC3)CCOCC2)c1	1472576493	SINTUGGCGXASQN-UHFFFAOYSA-N	422.507	-0.166	30	20	HBED	
O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)N1CCSC[C@H]1c1nn[nH]n1	1639025915	SPGBPBRHKIMLND-NSHDSACASA-N	407.481	-0.055	30	20	HBED	
C[C@@H](CC#N)N(C)c1nnc(C(=O)N2CCCC2)n1C[C@@]1(O)CCS(=O)(=O)C1	1751089790	PBBCXSHKIHKHBV-GUYCJALGSA-N	410.500	-0.198	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)CN3CCN(C(C)=O)CC3)C2)C1	1778352408	PTJIUEFRJUKSPM-LAUBAEHRSA-N	420.510	-0.981	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCO[C@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1	1779135973	LORMXWYYRHKMJU-MPNBXSRTSA-N	422.438	-0.407	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC[C@]4(CN(C(=O)CNC(=N)N)CCO4)C3)c2c1	1782194707	NVLPBQQTPLETIY-IBGZPJMESA-N	410.438	-0.639	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@H]1CCCCO1	1797809901	HXDVKHBEJWRLCT-JWCBEIEXSA-N	410.471	-0.384	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)n1ccnn1	1800268838	CJRDNHDRSVBMFE-PNBKFKSVSA-N	405.455	-0.062	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(C#N)CCC1	1801977751	VWPJBKXEGHRKAS-APIJFGDWSA-N	412.512	-0.402	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnncc3C(=O)O)C2)C1	1830057739	LFCPSZYGEBSGTO-LJQANCHMSA-N	417.422	-0.205	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)CS(C)(=O)=O)CCO2	1831462993	BHGPHIFGTIRKOR-LPHOPBHVSA-N	414.524	-0.073	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cnc(C)[nH]1)CCO2	1831842085	YSXXRFONTPXLTC-BBIZLLLXSA-N	417.466	-0.353	30	20	HBED	
CN1CCC[C@H](C(=O)NC2CCN(C3CCN(C(=O)C#CC(=O)O)CC3)CC2)C1	1836351180	CHFTXGLGSWELPZ-INIZCTEOSA-N	404.511	-0.012	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)CC(N)=O)C2)C1	1837393257	NULGTNLXZQBAED-AUSJPIAWSA-N	411.499	-0.473	30	20	HBED	
Cn1cnc(C(=O)N2CCOC[C@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)n1	1837441205	XAYQZBFATMVVPP-QVQQHXNLSA-N	419.486	-0.643	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCNC(=S)NC)CCO2	1837467029	AYOYDIOERQIIPH-IBGZPJMESA-N	410.540	-0.270	30	20	HBED	
N#CCc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cc1	1839363919	CUAOQBMIPSSHHU-OAQYLSRUSA-N	411.414	-0.089	30	20	HBED	
C[C@H](Oc1cccnc1)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044149	NMGVBVJJKUYSNO-YWZLYKJASA-N	417.418	-0.607	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NCc2cccc(N3CCCS3(=O)=O)c2)CCO1	409500262	JDDNMMCOYLYGAR-OAHLLOKOSA-N	400.482	-0.215	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c(Cl)c1	444036633	LTOMKOFOINQUNV-ZIAGYGMSSA-N	419.912	-0.012	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCCCN2CCN(c3ncccn3)CC2)C1=O	499089297	YLNQBZHCXMMCPM-UHFFFAOYSA-N	415.454	-0.918	30	20	HBED	
CN(C1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1)S(C)(=O)=O	518844152	QFBVGJUJWMXFDA-UHFFFAOYSA-N	414.509	-0.281	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)CCO1	553909134	KJUNWWLNYNOBRD-CHWSQXEVSA-N	420.538	-0.040	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2ccccn2)c(=O)n1-c1ccc(C(N)=O)cc1	608828388	SAKZIYGYQUQLKU-UHFFFAOYSA-N	405.439	-0.358	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)CC1	728589915	MVMUPADNCYKVIG-UHFFFAOYSA-N	401.492	-0.013	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cn(CC(OCC)OCC)nn2)CC1	729281666	LXBVTHGBUGCRDO-UHFFFAOYSA-N	406.487	-0.426	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2C)CC1	746215333	NDEMLBMISQOCGJ-UHFFFAOYSA-N	423.451	-0.942	30	20	HBED	
N#Cc1ccc(CNC(=O)COC(=O)C2=NC=CN3CCS(=O)(=O)N=C23)cc1	746537054	CVJFPUROUAYDHB-UHFFFAOYSA-N	401.404	-0.313	30	20	HBED	
Cn1c(C=NNS(=O)(=O)c2ccccc2[N+](=O)[O-])nc2c1c(O)nc(=O)n2C	748247987	APOFMVGCJDFGIV-UHFFFAOYSA-N	407.368	-0.407	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1	750581941	LVMUGKAKWJVHLU-HOCLYGCPSA-N	409.512	-0.156	30	20	HBED	
C#CCN(C(=O)C(=O)Nc1cc2c(cc1C(=O)OC)OCO2)[C@@H]1CCS(=O)(=O)C1	753851578	DCUMFAQIHMKSDK-LLVKDONJSA-N	422.415	-0.211	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NC[C@H]2COc3ccccc3O2)CC1	761025839	XYWKPBCPMWLBFD-HNNXBMFYSA-N	408.480	-0.972	30	20	HBED	
CC1C/C(=C/c2cn(C)c(=O)n(C)c2=O)C(=O)/C(=C/c2cn(C)c(=O)n(C)c2=O)C1	884003397	QEPIKKICLACHNS-NBPWYHHBSA-N	412.446	-0.053	30	20	HBED	
N#C[C@@H](C(=O)CCn1cnc2ccccc2c1=O)C(=O)N1CCS(=O)(=O)CC1	1343337603	ZMJBCCUUDDEQMR-AWEZNQCLSA-N	402.432	-0.248	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@@H]1CCCS1(=O)=O)C2	1782015357	IRKJHRXDHUBUGL-PMUMKWKESA-N	412.464	-0.835	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)n1cccn1)C2	1792491372	QNHJOOVTYCTAJL-PFEUXECLSA-N	401.467	-0.108	30	20	HBED	
N#Cc1cccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CN2C(=O)CNC2=O)c1	1793764457	DXWRROIJEWLHRC-JLVBRIDZSA-N	411.418	-0.687	30	20	HBED	
CC(=O)NCC(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)S)C2)C1	1831697528	ZVQBTBYYNUNIGA-ACJLOTCBSA-N	401.529	-0.077	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ncnn3C)CCO2)C1	1833844698	ZLKHIVXTTDTUIJ-KSSFIOAISA-N	408.459	-0.314	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ncn(C)n1)CCO2	1833883600	YOHHHPOLYVGTFK-LJQANCHMSA-N	421.454	-0.606	30	20	HBED	
COc1nccnc1C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835340827	HDQCLZIFMSHMBU-IBGZPJMESA-N	401.423	-0.141	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@]2(CN(C(=O)CCN3CCOCC3)CCO2)C1	1835440169	UENFNFPDBWZQOL-FQEVSTJZSA-N	408.499	-0.285	30	20	HBED	
CC(C)c1cc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)n[nH]1	1838700191	VCGCSBHZTVWBSO-IBGZPJMESA-N	404.423	-0.309	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cccc(C#N)c3)C2)C1	1839163448	MCNLLPZVLOTOPS-FOIQADDNSA-N	400.435	-0.237	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1	1840039864	BRAZKSRDRUVFLV-OAQYLSRUSA-N	411.414	-0.355	30	20	HBED	
NC[C@@H](C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)c1ccccc1	1840041679	BTAOEMFHJXPWPP-DYESRHJHSA-N	415.446	-0.727	30	20	HBED	
Cc1cnn([C@@H](C)C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840043980	GPSBXPBDZZLTQO-HNAYVOBHSA-N	404.423	-0.703	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](COC)NC(C)=O)C2)C1	1840293603	LELPWKSKICVIQX-WIYYLYMNSA-N	423.510	-0.213	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)n1cncn1)CCO2	1840415663	LICBOHIJTXIYNH-GPMSIDNRSA-N	407.471	-0.113	30	20	HBED	
CN1N=C(C(=O)N2CCOC[C@]3(C2)CN(C(=O)C2(C#N)CCC2)CCO3)CCC1=O	1840812325	LSPODPUIPCKFOT-FQEVSTJZSA-N	417.466	-0.255	30	20	HBED	
C[C@@H](O)[C@H](NC(=O)c1ccccc1)C(=O)N1CCCC12CN(C(=O)C#CC(=O)O)C2	1841224589	NFEFWBXSDASFGF-KDOFPFPSSA-N	413.430	-0.543	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC4(CCCN4C(=O)CN4CC(=O)NC4=O)C3)c2c1	1841892381	BFGKVAFVWRUPNC-UHFFFAOYSA-N	421.417	-0.197	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCC(O)(CN3CCOCC3)CC2)CC1	501102090	UJPKGHHDVKECJN-IBGZPJMESA-N	407.559	-0.162	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	531795110	IZMPYGGZXDFXSM-RYECPLHJSA-N	410.434	-0.452	30	20	HBED	
C=CCN(CC(=O)c1c(O)nc(=O)n(CCOC)c1N)[C@H]1CCS(=O)(=O)C1	533388026	YWMIIVDBRBPHCY-NSHDSACASA-N	400.457	-0.965	30	20	HBED	
Cc1nnc2n1C[C@@H](CNC(=O)C(=O)N1CCN(c3cccc(C#N)n3)CC1)CC2	557869452	DCYBDALULAZZGF-OAHLLOKOSA-N	408.466	-0.119	30	20	HBED	
CC(C)(CNC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1)N1CCOCC1	569992644	RTHHMIIRMWCKET-UHFFFAOYSA-N	400.483	-0.171	30	20	HBED	
CN1CCN(C(=O)CN(C)C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1	610774398	WBLCKFMARUCNEV-UHFFFAOYSA-N	407.496	-0.275	30	20	HBED	
CCOc1cccc(C=c2sc(=C(C#N)C#N)n(CCNS(C)(=O)=O)c2=O)c1	727165211	XIIIYXZHWROBQM-UHFFFAOYSA-N	418.500	-0.116	30	20	HBED	
N#CCCNC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1	731356049	QHRFHCDYOGQIEG-UHFFFAOYSA-N	407.452	-0.646	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(CC(=O)NCCN/C(O)=C2/N=CC=CC2=O)C(=O)C1	741220980	WZKPMAMDTAWOFA-MSUUIHNZSA-N	421.454	-0.292	30	20	HBED	
Cn1cc(S(=O)(=O)NN=CCCc2ccc3c(c2)OCCO3)c(=O)n(C)c1=O	774584828	DPQRCYSIUASDCG-UHFFFAOYSA-N	408.436	-0.248	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)N[C@H]2CNC(=O)C2)cc1	784869506	XOVVVASAJCATBF-ZEFYERGUSA-N	407.452	-0.557	30	20	HBED	
C#CCn1ccc(CN(CC)CC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)n1	789329019	ICIVNZUZEHXMDW-SFHVURJKSA-N	407.540	-0.331	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCS(=O)(=NS(C)(=O)=O)CC2)CC1	821286929	BLBOUAFLENTQOB-OAHLLOKOSA-N	419.573	-0.578	30	20	HBED	
CN(CC(=O)[C@H](C#N)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)S(C)(=O)=O	917012697	BQTUHDQPBGEUJU-HNNXBMFYSA-N	423.451	-0.156	30	20	HBED	
COc1ccccc1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N1CCO[C@H](C#N)C1	1116003361	GYJXNJUHUZMDQD-HIFRSBDPSA-N	409.464	-0.021	30	20	HBED	
Cc1oc(NC(=O)[C@H](C)N2CCN([C@H]3CS(=O)(=O)C[C@@H]3O)CC2)c(C#N)c1C	1116428895	ZSYOIVKXNGFLLJ-RCBQFDQVSA-N	410.496	-0.129	30	20	HBED	
C=C(Cl)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N(C)CC(=O)N1CCOCC1	1593807595	LFKDRBMFUJIFCO-GFCCVEGCSA-N	420.923	-0.064	30	20	HBED	
CC(=O)N/C(=C\c1ccco1)C(=O)N1CC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1781866427	JOAVWWKMMVJMSP-TUOAVLBBSA-N	415.402	-0.326	30	20	HBED	
C[C@@H](Cn1cncn1)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782010806	ZETIDKFPWJOAEU-QMTMVMCOSA-N	403.439	-0.484	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC[C@@]4(CN(C(=O)Cn5cnnn5)CCO4)C3)c2c1	1782196158	WSVHAQJEKWKDNM-LJQANCHMSA-N	421.421	-0.435	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@@]2(CCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1784116290	WLILGMDYMIBTFC-WHEDMDOKSA-N	414.418	-0.547	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cn3ccccc3=O)[C@H]2C1	1787014143	ZFIAKEZHWYMACS-XSLAGTTESA-N	401.463	-0.134	30	20	HBED	
CS(=O)(=O)N1CCC(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CC#N)C[C@@H]32)CC1	1788112119	UUKVYOOKTRBKAU-JYJNAYRXSA-N	412.512	-0.449	30	20	HBED	
C#CCCCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](O)N3CCOCC3)[C@H]2C1	1788653956	GODODQPCUAPHHO-RYLXDESZSA-N	407.511	-0.190	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCSC(=N)N	1795585306	VARQLWNSSGWKLJ-AGGWBTHJSA-N	410.544	-0.125	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnc(O)nc1O	1796347802	OSHZJELXFBPHCY-NRWUCQMLSA-N	407.427	-0.108	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@@](C)(O)CC(=O)O)C2	1797709384	CYIVARKZVGDWMB-LLLWIWJWSA-N	412.483	-0.235	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc[n+]([O-])cc1	1798359326	CBAUNWHLNGZZAI-BJWYYQGGSA-N	401.467	-0.195	30	20	HBED	
COc1cc(C#N)cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@H](C)NC=O)C3)c1	1798579026	WIXSYYHILUSMDI-PTOXDTDZSA-N	400.435	-0.095	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCC(N)=O	1800520087	KQZJXKMSHABZFD-YVWYUNDQSA-N	400.435	-0.208	30	20	HBED	
COC(=O)NCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1801203443	IBHAJLDXGHDXNZ-BWVLARQQSA-N	412.443	-0.539	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cnc[nH]3)C2)C1	1829766158	NXSAJCVDXPJQQC-HZQHCPKGSA-N	417.466	-0.733	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3cc[nH]n3)C2)C1	1829771888	ZJAXDJYQLNXJBF-XQQSMPNESA-N	417.466	-0.733	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ncn(C)n1)CCO2	1833877932	UDZKIKYACVBIQP-IBGZPJMESA-N	407.471	-0.132	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C)nn3C)CCO2)C1	1834158561	RAJDYPONEKNDBI-OXQOHEQNSA-N	404.467	-0.163	30	20	HBED	
C[C@@H](S)C(=O)N1CCC(N2CCC(NC(=O)[C@H](O)N3CCOCC3)CC2)CC1	1835765681	YNKFRQIUKCASNF-KUHUBIRLSA-N	414.572	-0.473	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)NC(C)=O)C2)C1	1837403942	WMHPTXUYUYRCPV-IIMJZQEZSA-N	411.499	-0.460	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@]2(CN(C(=O)COc3ccc(O)nn3)CCO2)C1	1839667219	DTJUMNCNLRZHSW-IBGZPJMESA-N	419.438	-0.433	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H]3CNC(=O)C3)CCO2)C1	1839870629	PGAYMRCDQPFQPI-SIFCLUCFSA-N	409.483	-0.848	30	20	HBED	
CN[C@@H](CC(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2)C(=O)O	1840812688	FQDGCNWGGRSLIR-LIRRHRJNSA-N	408.455	-0.801	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NCCN2CCN(C(=O)C3CCCCC3)CC2)CCO1	410121371	JNKPYBHMLOXJLT-KRWDZBQOSA-N	413.544	-0.230	30	20	HBED	
CS(=O)(=O)c1ccccc1-n1cc(NC(=O)C(=O)N2CCO[C@H](C#N)C2)cn1	490472575	WNPPZCHKTNZQFQ-CYBMUJFWSA-N	403.420	-0.035	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@H](O)[C@@H]2CCOC2)cc1	523069595	LWWZFVIVMFWPOZ-CJNGLKHVSA-N	411.480	-0.055	30	20	HBED	
Cn1ccc(NC(=O)C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1	523080722	WXKPDODGUXTIQJ-UHFFFAOYSA-N	402.436	-0.237	30	20	HBED	
C=CC[C@H](CO)CNC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCN(C)CC2)c1	537069594	XZXYWWZXKLIKHY-HNNXBMFYSA-N	424.523	-0.138	30	20	HBED	
CN(C)C(=O)NCCN(C)C(=O)C(=O)N[C@H]1CCCN(c2ccc(C#N)cc2)C1=O	554691452	FZIKKGYVTKZCBV-INIZCTEOSA-N	414.466	-0.101	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCCN2CCCO[C@@H](C)C2)CC1	564043821	GRHOMXARWXNREH-KRWDZBQOSA-N	409.531	-0.950	30	20	HBED	
C=CCN(C(=O)c1cc(C)c2c(=O)n(C)c(=O)n(C)c2n1)[C@@H]1CCS(=O)(=O)C1	606194885	QQZXKVZEQFPZPQ-GFCCVEGCSA-N	406.464	-0.244	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(CC(=O)N(C)C)CC1	610797256	ZMDTWWBCIBZICK-CQSZACIVSA-N	407.496	-0.543	30	20	HBED	
CC(C)(CNC(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21)NS(C)(=O)=O	731651754	VDJYXNUQUXFGPP-UHFFFAOYSA-N	416.525	-0.051	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1Cc1ccon1	763458627	SQAMGADXFZXNPS-UHFFFAOYSA-N	413.459	-0.450	30	20	HBED	
CCOCc1cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)ccc1OC	771891272	LDGHNUJLSUCPPM-UHFFFAOYSA-N	410.452	-0.059	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N1CCC[C@H](n2cc(CO)nn2)C1	818157528	ZGCVKSYFNTZCFP-ZDUSSCGKSA-N	404.452	-0.327	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)N2CCC[C@@H](C(N)=O)C2)cc1	858005142	BLJVCKRAZPFUAB-DZGCQCFKSA-N	421.475	-0.133	30	20	HBED	
CC(C)CNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CC(=O)N(C)C	918729991	MQMUCWZMLDUFNU-UHFFFAOYSA-N	416.507	-0.993	30	20	HBED	
COC(=O)[C@H]1CN(C)CCN(C(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)C1	1162060189	OWOTWBKFCPNSIN-ZFWWWQNUSA-N	408.480	-0.212	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)N1CC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1779070860	YZRCBCWPEIPIMY-DNVCBOLYSA-N	407.423	-0.385	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@@]2(CN(C(=O)Cn3cccc([N+](=O)[O-])c3=O)CCO2)C1	1783894959	NWISVFVLGSCGTF-YVEFUNNKSA-N	410.452	-0.095	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)CCS(C)(=O)=O)C2)C1	1784745695	PIVNPCXOFDRSTF-KSSFIOAISA-N	402.513	-0.176	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(C(=O)O)ncn3)[C@H]2C1	1785639497	AXHFKTBPBSKQAQ-FHIRATQRSA-N	416.434	-0.194	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)C3=NNC(=O)C3)C[C@@H]21	1788658339	JOHJNFBCECQHTA-SHDIIPQISA-N	421.454	-0.629	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CNC(=O)C3)C[C@@H]21	1789891880	UEXUGYTZTHHHDD-FZKCQIBNSA-N	407.467	-0.388	30	20	HBED	
N=C1NCCN1CC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)/C=N/O[C@@H]1CCCCO1)C2	1796024904	WRYTVOXVTSCRBG-BLRHGBAUSA-N	406.487	-0.006	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COC(=O)C(F)(F)F	1797652587	FKKFVYPBUODOJH-NRWUCQMLSA-N	406.357	-0.280	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)N1CCN(C)CC1	1799181924	XAJBVHRTACOWRK-MTHXSQLBSA-N	406.527	-0.750	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@]1(O)CCN(C(=O)OC(C)(C)C)C1	1801050480	QVHHJBODEWPWTC-FKEXNYPISA-N	407.467	-0.419	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC2(CCCN(C(=O)CN3C(=O)CNC3=O)C2)CC1	1806582987	YGASFIKWWCBFSH-OAHLLOKOSA-N	404.467	-0.192	30	20	HBED	
O=C(O)C#CC(=O)N1CCC([C@@H]2CCCCN2C(=O)[C@H](O)N2CCOCC2)CC1	1828974447	SJSBJWHXLPRJCY-LPHOPBHVSA-N	407.467	-0.655	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)n3ccnc3)CCO2)C1	1830973015	QGRBXHLFWCWBKN-QKLQHJQFSA-N	404.467	-0.061	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=C\C(=O)NC3CC3)C2)C1	1831425896	HNWIZPXUZUZKBL-KTORJYKWSA-N	421.494	-0.131	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)n3ccnn3)C2)C1	1831433476	ITXPDRPPCWQUJY-MDZRGWNJSA-N	407.471	-0.113	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCC(=O)NC3)C2)C1	1831483870	QNZJNSLIIMAFAM-URLQWDBASA-N	413.540	-0.077	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)CC#N)CC2)CC1	1833449874	VBKFHXPNNBLMFW-AWEZNQCLSA-N	413.544	-0.201	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCOC[C@@]2(CN(C(=O)C#C)CCO2)C1	1839811537	APHVRPOCBMMSFU-IIBYNOLFSA-N	419.478	-0.007	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cnncc3C(=O)O)C2)C1	1840842936	KLJZNVMDXFTOPZ-LJQANCHMSA-N	402.407	-0.342	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)CNS(=O)(=O)c1cnn(C)c1	465276413	MQOQIWYUSKJNHV-GFCCVEGCSA-N	404.456	-0.903	30	20	HBED	
CCCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cccc(OC)n2)c1=O	479362491	SEQLAAQQTPNNGT-UHFFFAOYSA-N	402.476	-0.011	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)c(F)c1)C(=O)NC[C@@H]1CCS(=O)(=O)C1	489217021	IAEKMFUNKKOPKI-QWRGUYRKSA-N	403.457	-0.085	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=O)CO)CC2)cc1	504883451	UHYAATDTDPXVAR-UHFFFAOYSA-N	424.479	-0.905	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)C1=O	522727232	WZMJQSALTSTFLM-MRXNPFEDSA-N	400.435	-0.020	30	20	HBED	
CC(C)NC(=O)CNS(=O)(=O)CCC(=O)N1CCN(c2ncccc2C#N)CC1	530565857	JXANASSCBKVUEM-UHFFFAOYSA-N	422.511	-0.564	30	20	HBED	
COc1cc(C)nc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CC(N)=O)c2=O)c1	553804966	VGVIQHSCOQQWBC-UHFFFAOYSA-N	415.475	-0.865	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H](CS(N)(=O)=O)C2)cc1	570557352	JEKDFYFDXBSKFZ-ZDUSSCGKSA-N	400.482	-0.636	30	20	HBED	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)NCC#N)o1	731241677	NXEIRKRUVYOPFC-NSHDSACASA-N	413.408	-0.208	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)C(=O)N2C[C@@H](C(=O)NC)Oc3ccccc32)CC1	747993124	ABCKIIQSWJFKIX-KRWDZBQOSA-N	412.446	-0.485	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)N[C@@H]2CNC(=O)C2)cc1	784869504	XOVVVASAJCATBF-NBMDANRKSA-N	407.452	-0.557	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1C1CCN(C)CC1	920399953	XGWVBORHTVZDKF-UHFFFAOYSA-N	414.535	-0.061	30	20	HBED	
COC(=O)[C@@H]1CS(=O)(=O)CCN1C(=O)[C@H]1CC(=O)N(c2ccc(C#N)cc2)C1	1353861040	MODLFDBMFBZAQV-ZFWWWQNUSA-N	405.432	-0.290	30	20	HBED	
Cc1cc(F)cc(C#N)c1S(=O)(=O)NCCC(=O)N[C@@H]1CCS(=O)(=O)C1	1621650934	LWAOJATVZAVIIF-CYBMUJFWSA-N	403.457	-0.023	30	20	HBED	
CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)Cn1c(=O)[nH]cc(C#N)c1=O	1641219914	COVLLFIIDHWARQ-UHFFFAOYSA-N	417.447	-0.362	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779019258	DZVIXWNHSFWKDY-BTUAIKHXSA-N	405.499	-0.021	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N1CCO[C@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1779063029	NENJRNIOQHFXCI-KKSFZXQISA-N	420.510	-0.038	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)Cc3cc(C)[nH]n3)C2)C1	1779158906	ZPHKKBYSDSBHGQ-BBIZLLLXSA-N	401.467	-0.051	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H](C)n1cnnn1)CCO2	1781270897	OFOVLTRPOAYNMQ-RDTXWAMCSA-N	406.443	-0.427	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)c3cccc(-n4cncn4)c3)C2)C1	1782019058	NODWQGXQCULHBG-FQEVSTJZSA-N	409.402	-0.201	30	20	HBED	
C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@H](CC(=O)OC)NC(=O)OC(C)(C)C)CCO2	1783055968	HTDCBTNAPUAQRJ-XOBRGWDASA-N	423.466	-0.094	30	20	HBED	
C=CCC(CC=C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@H]1NC(=O)NC1=O	1793939567	QHEWBTWFZMAKAS-JYYAWHABSA-N	404.467	-0.058	30	20	HBED	
N#CC1(C(=O)NC[C@H]2CCN(C(=O)CN3C(=O)CNC3=O)[C@@H]2c2cccnc2)CC1	1806839908	ATYUAMBTIREVSG-RHSMWYFYSA-N	410.434	-0.057	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812880664	LAZYETWTCVZANM-RRQGHBQHSA-N	418.406	-0.760	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)c1cccc(=O)n1O)CC2	1825663537	JGWZTKBYHARXBV-SECBINFHSA-N	402.388	-0.144	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@]2(COCCN(C(=O)CNC(=O)C(F)(F)F)C2)C1	1831225059	PYSKLNGNMPINBE-QGZVFWFLSA-N	417.384	-0.465	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1=C(C)OCC1)CCO2	1836267422	GCQGBCJIBPNMFO-NYPGBQQYSA-N	419.478	-0.005	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(OC2CCN(C(=O)Cn3ccncc3=O)CC2)CC1	1838724672	UWNUVSQAUFPXPZ-UHFFFAOYSA-N	416.434	-0.670	30	20	HBED	
CCC(=O)N[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838733022	KAXKJBPMDKXBCQ-JLTOFOAXSA-N	417.466	-0.129	30	20	HBED	
CCNC(=S)NCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)S)C2)C1	1839655787	QJGYJGRVGPOAPT-MLGOLLRUSA-N	404.558	-0.755	30	20	HBED	
COc1ccc(F)c(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840045007	MNLVPNFOUXCXJN-HXUWFJFHSA-N	420.393	-0.008	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCNC(=O)C1)CCO2	1840227822	AORDYAGELROUPV-SIXWZSSISA-N	413.540	-0.077	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1-c1ccsc1	479362889	KEFZQALPNLSZGG-UHFFFAOYSA-N	415.500	-0.040	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)N1CCC[C@]3(CCCCO3)[C@H]1C#N)c(=O)n2C	505840089	WKTAVDXYUQMRLO-BFUOFWGJSA-N	400.439	-0.112	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@H]1CS(=O)(=O)CCO1	509599665	BPSYUIZXPNNUAD-YPMHNXCESA-N	401.466	-0.845	30	20	HBED	
N#Cc1ncn(-c2ccccc2NC(=O)C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)n1	573617497	CCYNCUSARFPCLH-INIZCTEOSA-N	423.433	-0.073	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)NCC#C)cc2)CC1	728533015	RUTFOFYDBBFYFJ-UHFFFAOYSA-N	402.476	-0.895	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(c3cc(OC)ccn3)CC2)c1=O	729467569	GMKNTJZKZBFGCD-UHFFFAOYSA-N	414.466	-0.273	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)C2CN(CC(=O)NCC#N)C2)CC1	746492365	KITSCMNYOOQIIB-UHFFFAOYSA-N	401.489	-0.807	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CC[C@@H](N3CCN(C)CC3)[C@H](C)C2)c1=O	763329853	AIFPVYUHJDTTSP-QZTJIDSGSA-N	418.542	-0.541	30	20	HBED	
C#CCN(CC#N)CC(=O)N1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1	799200549	CICXSDDTQVMHHU-UHFFFAOYSA-N	420.491	-0.005	30	20	HBED	
N#Cc1ccc(N2C[C@H](C(=O)N3CCN(CC(N)=O)C(=O)C3)CC2=O)cc1Cl	1299186874	YEZLMNOZUQLNGZ-GFCCVEGCSA-N	403.826	-0.279	30	20	HBED	
N=C(N)SCC(=O)N1CCO[C@]2(CCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1779106286	ZURFDPLZDCMLMB-ABNPBWDMSA-N	413.500	-0.028	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3nccn3)C[C@@H]21	1789892377	WJDAOSFMKWOMNU-JYJNAYRXSA-N	405.455	-0.233	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)COc3ccc(O)cc3)C[C@@H]21	1791072782	BHDWNRTYALHLES-JQFCIGGWSA-N	402.403	-0.161	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C3CCC4(CC3)OCCO4)C[C@@H]21	1791077502	AYEXFQMZBSJKCS-ULQDDVLXSA-N	420.462	-0.013	30	20	HBED	
C[C@@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CCc2nc(O)nc(O)c2C1	1794110969	DLMNRLDOAOXRNX-XRHZXQNYSA-N	422.507	-0.099	30	20	HBED	
N#Cc1cc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@@H]2C[C@H](O)CN2)C3)ccc1F	1799326338	YLCRJSSWHKURBX-CGENQQAYSA-N	416.453	-0.448	30	20	HBED	
CC(=O)NCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COc1ccccc1C#N)C2	1800515451	JUDKRKCQULAWIK-CWPLJXCYSA-N	400.435	-0.337	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnccn3)C2)C1	1829763802	BPSVYCYIUXPZAN-HZQHCPKGSA-N	415.450	-0.595	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)CNC(=N)N)C3)C2)cc1	1829902698	YXUKTADKTDBOQP-FQEVSTJZSA-N	414.466	-0.960	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830058139	PXWWNWLKLUOBCR-LIRRHRJNSA-N	409.487	-0.300	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(COC)CC1)CCO2	1831367085	CIIYFQXHZCQNJN-OLEQZPESSA-N	421.494	-0.272	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CC(=O)NC3=O)CCO2)C1	1832483177	VPRCBMNWUSFEMO-IFXJQAMLSA-N	408.455	-0.793	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC1CCN(C2CCN(C(=O)[C@H](C)NC=O)CC2)CC1	1833075323	KGXHEXKXPQPMEN-AWFCHZOYSA-N	419.526	-0.449	30	20	HBED	
CC(=O)c1cc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)n[nH]1	1835340632	COONMOIXYQWATI-LJQANCHMSA-N	401.423	-0.014	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cn1cc(Cl)cn1)CCO2	1835976233	CJHRPQXYTASSEJ-QGZVFWFLSA-N	410.814	-0.919	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCOC[C@]2(C1)CN(C(=O)Cn1cnnn1)CCO2	1836144666	DZICYEDGIXVBOC-FQEVSTJZSA-N	410.434	-0.819	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@@]3(CN(C(=O)Cn4ccnn4)CCO3)C2)c1	1836210771	OXZGAONJJRMUNN-HXUWFJFHSA-N	410.434	-0.080	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCOC3)C2)C1	1837447828	ULGNYHMRYCWQKS-ODSDJFLOSA-N	408.499	-0.049	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@H]4CNC(=O)C4)C3)C2)cc1	1838953036	NVEUOCDYZHZMGW-DYESRHJHSA-N	412.446	-0.236	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CCS(C)(=O)=O)C2)C1	1840170742	XAFVMYMUYSVTCE-SFHVURJKSA-N	400.497	-0.319	30	20	HBED	
COCCN(CCOC)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	23698431	DWQQBFKBASRUHJ-UHFFFAOYSA-N	424.523	-0.014	30	20	HBED	
C[C@H]1C(=O)N(C)CCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	426130693	LFFAYEXVIPJCRL-HNNXBMFYSA-N	419.507	-0.446	30	20	HBED	
CNS(=O)(=O)c1ccc(C(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)cn1	471705593	KRIRTCMRHDHPQG-UHFFFAOYSA-N	403.468	-0.134	30	20	HBED	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1	480304255	HMZVPBFHAYMJDX-FZMZJTMJSA-N	408.436	-0.885	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCNC(=O)c1cnccn1	481524036	WFDAEMNETICLRQ-LBPRGKRZSA-N	402.436	-0.439	30	20	HBED	
CCC(CC)(NC(=O)C1CN(C(=O)C(=O)Nc2ccn(CCC#N)n2)C1)C(N)=O	508942792	PVBQKFULYRSQLH-UHFFFAOYSA-N	403.443	-0.646	30	20	HBED	
N#Cc1ccnc(N2CCN(C(=O)[C@H]3CC(=O)N(CCN4CCOCC4)C3)CC2)c1	519899313	SMVIIQMODXINQG-SFHVURJKSA-N	412.494	-0.217	30	20	HBED	
CCS(=O)(=O)N1CC(CNC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1	564525957	UPUZPAVWMCHVRO-UHFFFAOYSA-N	400.482	-0.766	30	20	HBED	
CCN(CC(=O)N(C)C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	603847235	KGUFWBOQWNJJBR-UHFFFAOYSA-N	421.523	-0.199	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC2CCN(S(=O)(=O)CCC)CC2)C1=O	623209578	YDJZSKRRGBBYJG-UHFFFAOYSA-N	400.457	-0.716	30	20	HBED	
C=C(C)CN1CCC(NC(=O)C(=O)N2CCN(c3ccc(C(N)=O)cn3)CC2)CC1	672357441	UKFDWWKCCCIJQZ-UHFFFAOYSA-N	414.510	-0.014	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CS(=O)(=O)NC2CCC(C)CC2)CC1	733149009	UIWPGDCHNXXYPF-UHFFFAOYSA-N	412.556	-0.232	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCCN(c3nc(C)ns3)CC2)c1=O	743385810	OSQLGCMZEMMIAZ-UHFFFAOYSA-N	419.511	-0.127	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2cnn(CC(=O)NCCO)c2)cc1	777829602	XRDUTRIGZNYZDS-UHFFFAOYSA-N	405.436	-0.845	30	20	HBED	
C#CCN1CCC(C(=O)NC[C@H](COC)NC(=O)C2CCN(CC#C)CC2)CC1	783730734	WRBRPXVJKSRPHR-HXUWFJFHSA-N	402.539	-0.076	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)C(=O)Nc2ccc(F)c(S(=O)(=O)NC)c2)CC1	806878794	WPZWBEAGXLGIMK-UHFFFAOYSA-N	424.454	-0.340	30	20	HBED	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21	830148314	QTFZJCGEXQMZOG-CYBMUJFWSA-N	422.463	-0.605	30	20	HBED	
CS(=O)(=O)N1CC[C@H](NC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1	1164465876	YWRDAICLDGJFIO-NSHDSACASA-N	400.482	-0.735	30	20	HBED	
N#Cc1cc(CN2CCOCC2)cn(CC(=O)N2CCC3(CC2)OCCO3)c1=O	1261252714	VOZVSBAUTLBMCY-UHFFFAOYSA-N	402.451	-0.082	30	20	HBED	
N#CC1(C(=O)N2CC[C@]3(CN(C(=O)c4cc5n(n4)CCNC5=O)CCO3)C2)CCC1	1785365667	MPHSLBNOHFTLSY-FQEVSTJZSA-N	412.450	-0.236	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1noc(C)n1)C2	1792484162	DTDZQJYSFYRVLY-PXAQZEHQSA-N	403.439	-0.631	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cncc(O)c1)C2	1792490454	YCNCJIJMVCMCKF-KQORHLAWSA-N	400.435	-0.151	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1ccc3ncnn3c1)C2	1793345351	MDEJASNIDMTTEK-DFYYWFRZSA-N	411.462	-0.100	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCc3ccccc3[C@H]1O)C2	1800773846	KUAFSXRQQHISAO-ALBMSPKDSA-N	412.442	-0.040	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)C#CC(=O)O)c2c1	1800779420	BMDYSTBBNFWOJF-IVWMJMPLSA-N	407.386	-0.274	30	20	HBED	
C#CCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCS(=O)(=O)CC1)C2	1800991045	RFGOTIDSNDZPLN-HGKCTWBKSA-N	411.524	-0.890	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@@H](CNC(=O)[C@@H]2C[C@H](O)CN2)[C@@H]1c1cccnc1	1807679367	GXMMWPVROJXTOI-RFZNHBKKSA-N	400.479	-0.152	30	20	HBED	
C#CCO[C@@H](C)C(=O)Nc1cc([C@H]2CCCCN2C(=O)CN(C)C(=O)C(=O)O)[nH]n1	1815201306	GWYODCKQMCQEAG-GXTWGEPZSA-N	419.438	-0.017	30	20	HBED	
C[C@H](S)C(=O)N[C@H]1CCc2nc(NC(=O)c3cc(=O)n4[nH]nnc4n3)sc2C1	1816674871	AGCZDBVMKXYXAU-BQBZGAKWSA-N	420.480	-0.187	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3conc3C)C2)C1	1829764466	MMSJKGSDMSQMKS-BBIZLLLXSA-N	418.450	-0.089	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccncc3=O)C2)C1	1830061770	WPKHELABMMETPH-LJQANCHMSA-N	403.439	-0.751	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc4n(n3)CCC4)C2)C1	1831396450	MQMPJGMWMQEYPP-HRAATJIYSA-N	416.478	-0.062	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(O)nc(Cl)c1)CCO2	1833581579	VRBDCYSXFCRZLJ-GOSISDBHSA-N	423.809	-0.401	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)Cn1ccnc1)CCO2	1834382155	XNLXAUYHUZMGBJ-XQQSMPNESA-N	417.466	-0.802	30	20	HBED	
C[C@@H](S)C(=O)N1CCC(N2CCC(NC(=O)CNCP(=O)(O)O)CC2)CC1	1834665653	QGBICAQWVHXGHI-GFCCVEGCSA-N	422.488	-0.399	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CCC(=O)N3)CCO2)C1	1835128501	XODPILDRSSSRBS-SUMWQHHRSA-N	401.410	-0.067	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)CC(F)(F)C(=O)O)C3)C2)CC1	1835342379	SFVOSJGZKJIBNX-INIZCTEOSA-N	401.366	-0.143	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CNc1ccc(F)cc1)CCO2	1835584829	KSQHTQMVUOEBOL-HXUWFJFHSA-N	419.409	-0.218	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc(O)[nH]3)C2)C1	1837398442	ABQZIQOZAIMWPY-AUUYWEPGSA-N	408.455	-0.242	30	20	HBED	
CCc1cnc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)s1	1837724569	WHIZYUTVTTVQTG-GOSISDBHSA-N	407.448	-0.137	30	20	HBED	
C=CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cn1cccc([N+](=O)[O-])c1=O)CCO2	1839718933	VRYKRMBRRVYHNP-LJQANCHMSA-N	420.422	-0.211	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(N4CCOCC4)cn3)C2)C1	1839806609	AFLVBGUXGXKQQD-OAQYLSRUSA-N	414.462	-0.379	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCNC3=N)C2)C1	1840292503	USDIOMIFDZDHPO-HXUWFJFHSA-N	405.499	-0.524	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)n1cnnn1)CCO2	1840474175	KNHFZKQGSNCEDV-IIDMSEBBSA-N	408.459	-0.718	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](CCO)C(=O)N1CCCC12CN(C(=O)C#CC(=O)O)C2	1841432033	ZJYDKOGGGMYRQL-ZDUSSCGKSA-N	409.439	-0.447	30	20	HBED	
O=C1CN(CC(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)/C=N/O[C@H]2CCCCO2)C(=O)N1	1848067920	TWRPJAGJWQJRMK-KFIGKAGPSA-N	407.427	-0.731	30	20	HBED	
Cc1nc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCO[C@@H](C#N)C3)CC2)cs1	410158155	DDOFRWGNOQEKRW-LBPRGKRZSA-N	421.526	-0.773	30	20	HBED	
COCCN(C(=O)CN1CCOC[C@@H]1C#N)c1c(O)nc(=O)n(CC(C)C)c1N	471225213	BTDYZURAINLBGC-ZDUSSCGKSA-N	408.459	-0.609	30	20	HBED	
Cc1nn(C)c(N2CCN(CC(=O)NCCCN(C)S(C)(=O)=O)CC2)c1C#N	472150113	DNTJEUVZYJKRHM-UHFFFAOYSA-N	411.532	-0.880	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccc(S(=O)(=O)NCC)cc2)C1=O	478279294	KKUWTEFCBJSOMT-UHFFFAOYSA-N	408.436	-0.422	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N(C)C[C@@H](O)CN1CCOCC1	497033147	CRIBRGKTYRKZNJ-GDBMZVCRSA-N	410.496	-0.623	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)N[C@@H]1CCCN(c2cccnc2)C1=O	518429885	HGXYMVAOUAVXOO-MRXNPFEDSA-N	424.465	-0.039	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)C1=O	522722531	MCJPOMYQUJKRDK-UHFFFAOYSA-N	408.436	-0.634	30	20	HBED	
C[C@H]1CN(C(=O)Cn2cc(NC(=O)NCCn3cnc(C#N)n3)cn2)C[C@@H](C)O1	554260093	STRAZMIWBLACFH-BETUJISGSA-N	401.431	-0.196	30	20	HBED	
CCN1CCCN(C(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1=O	564071344	SLKVYTRCEVAKLZ-KRWDZBQOSA-N	411.462	-0.144	30	20	HBED	
C[C@@H](CN1CCOCC1)NC(=O)C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1	585719218	YKKINBIWCXQTOH-AWEZNQCLSA-N	416.482	-0.091	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)[C@H]2COCC(=O)N2Cc2ccccc2)CC1	589090241	BIKWWMQXUDLZGW-GOSISDBHSA-N	400.479	-0.140	30	20	HBED	
Cc1ccc(C(=O)NCCCN(C)S(C)(=O)=O)cc1S(=O)(=O)NCC#N	608868844	DREHQNLUNPXAER-UHFFFAOYSA-N	402.498	-0.192	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)NCCOCCO)cc1	737234127	VVXRNGMFDYMICJ-HKWRFOASSA-N	412.468	-0.437	30	20	HBED	
Cn1c(=O)c2ccc(C(=O)OCC(=O)NCc3ccc(C#N)cc3)nc2n(C)c1=O	746571143	YYDFBZZOLSAJGF-UHFFFAOYSA-N	407.386	-0.023	30	20	HBED	
C#CCn1ccc(CN(CCOC)C(=O)C(=O)NC[C@H]2CN3CCC[C@H]3CO2)n1	804053799	MMBHFPCPHZIUOD-ROUUACIJSA-N	403.483	-0.529	30	20	HBED	
CCN1CCN(CC(=O)[C@H](C#N)C(=O)NCCc2ccc(OC)cc2)C(=O)C1=O	917035606	RDUQUJWWCAMUMQ-INIZCTEOSA-N	400.435	-0.247	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1Cc1nnc2n1CCC2	1510190453	JULZKEOQJHEYAC-BZNIZROVSA-N	423.478	-0.084	30	20	HBED	
CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1729205430	KCDDDYPFWCJYMG-CABCVRRESA-N	421.527	-0.160	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cn(C)nc1OC)C2	1792485459	KFCQHRQLILFLKF-IDZYNVOGSA-N	417.466	-0.510	30	20	HBED	
C[C@@H](Cn1cncn1)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795599142	WQKOKWVBDXPBQU-NXOAAHMSSA-N	417.514	-0.214	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@H]2CCC(=O)NC2)CCO3)c1	1829956575	OWXQQIOQNYSCOX-YWZLYKJASA-N	415.450	-0.517	30	20	HBED	
N#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CNC(=O)c1cccnc1)CCO2	1832726600	XYDWHBKQVACJNA-FQEVSTJZSA-N	415.450	-0.428	30	20	HBED	
CN(C)c1cncc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1	1833366326	VFZHNNNOBUGNNY-FQEVSTJZSA-N	416.434	-0.694	30	20	HBED	
C=C(C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CCC(=O)N1)CCO2)C(F)(F)F	1835312396	VVWZSMKCPOBFBV-MLGOLLRUSA-N	405.373	-0.160	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4nc5ncccn5n4)C3)C2)CC1	1835342429	ZMFFUAMQOFAGMO-LJQANCHMSA-N	411.422	-0.502	30	20	HBED	
CCC(=O)C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/O[C@H]3CCCCO3)CCO2)C1	1837530916	TZBXWYOMQNXFTF-ZMNJEPIRSA-N	411.455	-0.049	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccc(CO)o3)CCO2)C1	1837964636	MZODTRQIWXUJMK-MGPUTAFESA-N	406.435	-0.120	30	20	HBED	
CC(=O)N(C)[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838736130	MBRPZNRYQWCYSB-JLTOFOAXSA-N	417.466	-0.177	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)CS(=O)(=O)c3ccc(C)cc3)C2)C1	1839806961	PEMVJSISZAWGOF-FQEVSTJZSA-N	420.487	-0.142	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](N)CCC(N)=O)C2)C1)C(F)(F)F	1839892326	HGDBBNNGRLUBQS-BLLLJJGKSA-N	422.404	-0.846	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3nccc4[nH]ccc34)C2)C1	1840041911	OWSROQXCKVTOQU-FQEVSTJZSA-N	412.402	-0.279	30	20	HBED	
C=CCSCC(=O)N1CC2(CCCN2C(=O)CN2CCS(=O)(=O)CC2)C1	1841893520	VXAMBTIVRWASJN-UHFFFAOYSA-N	401.554	-0.161	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCN(S(=O)(=O)c3cc[nH]n3)CC2)CC1	429768730	UKUYYDKEZUOMJU-MRXNPFEDSA-N	423.543	-0.592	30	20	HBED	
N#Cc1ccc(NC(=O)C(=O)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)c(F)c1	433524879	MHVUMSWOCHOIIW-UHFFFAOYSA-N	415.381	-0.544	30	20	HBED	
CCOC(=O)CNC(=O)[C@@H]1COCCN1CC(=O)N1CCN([C@H](C#N)C(C)C)CC1	444605303	CXYBTAUZFJQSMU-SJORKVTESA-N	423.514	-0.941	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(C(=O)C(=O)Nc3cccc(C#N)c3)CC2)CC1	517276452	GREHCHIXMFNBJU-UHFFFAOYSA-N	420.495	-0.867	30	20	HBED	
CN(CCN1CCOCC1)C(=O)C(=O)N[C@H]1CCCN(c2ccc(C#N)cc2)C1=O	579968227	NFVVXCVGSHGBDD-SFHVURJKSA-N	413.478	-0.040	30	20	HBED	
CC[C@@H](C)C(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CC(=O)N(C)C	726577364	KTQXJQVIQGWSCY-GFCCVEGCSA-N	401.492	-0.150	30	20	HBED	
CC(C)CNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1C[C@@H]1CCOC1	749868255	GFAYSXSHBPEOHM-AWEZNQCLSA-N	415.519	-0.045	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2nc3ccc(Cl)cc3n2C)c(=O)n(C)c1=O	763370690	SROXJJNNEWPRFQ-UHFFFAOYSA-N	410.843	-0.064	30	20	HBED	
C#Cc1cccc(NC(=O)CNC(=O)C(=O)Nc2ccn(CCN3CCOCC3)n2)c1	783459375	QFJNOIIMCCZESU-UHFFFAOYSA-N	424.461	-0.110	30	20	HBED	
C#CCN=c1nc(N2CCN(C(C)C)C(=O)C2)[nH]c(N2CCN(C(C)C)C(=O)C2)n1	804605314	HHVAAUHUSKGYIG-UHFFFAOYSA-N	414.514	-0.547	30	20	HBED	
CS(=O)(=O)N1CCC[C@H]1C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1C#N	816129419	WWNVPEBHWSEAGX-NSHDSACASA-N	402.410	-0.305	30	20	HBED	
Cc1ccc(S(=O)(=O)NN=Cc2nc3c(c(O)nc(=O)n3C)n2C)cc1[N+](=O)[O-]	920358353	QBVNPJHCTRTUIT-UHFFFAOYSA-N	421.395	-0.098	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)CC1	1319799030	QICVVVAYJFJNKH-ZWKOTPCHSA-N	411.572	-0.517	30	20	HBED	
N#Cc1cccc(C(=O)N2CC[C@@]3(CN(C(=O)C[C@H]4NC(=O)NC4=O)CCO3)C2)c1	1780593174	SDLVAMSKFRRNKS-FOIQADDNSA-N	411.418	-0.400	30	20	HBED	
N#CC1(C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)C[C@@H]2NC(=O)NC2=O)C3)CCC1	1783123462	IMZULFSYGYIUPT-LRDNONRASA-N	417.466	-0.208	30	20	HBED	
C=CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCc3nc(N)n[nH]3)C[C@@H]21	1784504160	NOVCWCCAWGJSGT-AJNGGQMLSA-N	406.487	-0.110	30	20	HBED	
O=C(C/N=C/c1ccco1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CCC(=O)N3)C[C@@H]21	1788677132	YHZFZXKQWRWIIM-XFCHMZBFSA-N	402.451	-0.043	30	20	HBED	
COc1cccc(CCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)n1	1794016022	VFRJROHYSQJMTI-VTEUUUEMSA-N	401.419	-0.300	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](CCN)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CC#N	1795083558	PBUYNTUBEWGZDV-HLPPOEQASA-N	409.487	-0.268	30	20	HBED	
C[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1n[nH]c2c1CS(=O)(=O)C2	1795932128	JDIKTBCVJMEDQA-XHSYRHOGSA-N	414.509	-0.640	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccc(C#N)c1)C2	1797584338	MNXRHZAPFMZWNU-DFGXFYAUSA-N	416.434	-0.174	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)C2	1797818176	JFDNCCGAPFHGDG-YWURIMDWSA-N	407.467	-0.003	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNC(=O)C(F)(F)F	1801031698	VYPQZDMAIYPFOX-NRWUCQMLSA-N	405.373	-0.707	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3[nH]cnc3C)C2)C1	1829766098	LNTRDVMFWHIQRJ-FBQMEGEOSA-N	417.466	-0.353	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)Cn4ccccc4=O)CCO3)C2)CCC1	1836000739	KFWJONPNNBGMQI-OAQYLSRUSA-N	414.462	-0.001	30	20	HBED	
CN1CC(C(=O)N2CCOC[C@]3(CN(C(=O)/C=N/O[C@@H]4CCCCO4)CCO3)C2)C1	1837533383	ROYWVTBUODYDGI-JAQBMENVSA-N	424.498	-0.467	30	20	HBED	
CCOC(=O)[C@](C)(O)CNC(=O)C(=O)Nc1nn(-c2ccc(C#N)cn2)cc1C	441353364	VNXFOZSMNBFCGR-GOSISDBHSA-N	400.395	-0.184	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@@H]1CCN(c2cnn(C)c2)C1=O	482190637	GGYZZAWPVQNWDP-BLLLJJGKSA-N	416.463	-0.120	30	20	HBED	
COCCN1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1=O	498588178	CCUWMKQBBPRDHM-INIZCTEOSA-N	420.491	-0.114	30	20	HBED	
C=CCn1c(-c2cccn2C)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1	508924904	ZHRCAQOSTNEHJX-UHFFFAOYSA-N	413.482	-0.023	30	20	HBED	
N#CCNC(=O)CNC(=O)N[C@@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1	511900621	IUTOASUMUOBKLK-CQSZACIVSA-N	402.459	-0.779	30	20	HBED	
C[C@H](O)C[C@@H]1COCCN1C(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	550222944	NCSQUYFWVBEENF-BMGDILEWSA-N	414.462	-0.226	30	20	HBED	
C=CCCOCCNC(=O)C(=O)N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1	572796522	NSZYTSLPDAFESS-OAHLLOKOSA-N	403.501	-0.652	30	20	HBED	
C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)Nc3nn(C)cc3C#N)CC2)C[C@@H](C)O1	610563409	CKJBFBJPCUPEDV-CHWSQXEVSA-N	411.488	-0.205	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NCc2nnn(C)n2)c1	787662381	VBOKKAFXBLTXBC-KGENOOAVSA-N	420.455	-0.722	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)NC2COCCOC2)cc1	815698804	BICLGIYHVDAXIY-PGMHBOJBSA-N	424.479	-0.031	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1-c1ccc2c(c1)OCCO2	839369824	LFQUYAUVBGRCNH-UHFFFAOYSA-N	423.454	-0.347	30	20	HBED	
C/N=C(/NCCNS(=O)(=O)c1ccc(F)cc1F)NCCN1CCOCC1	849108501	VQBCSEGRKXDVSF-UHFFFAOYSA-N	405.471	-0.260	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cnc(C)s2)c1=O	917768459	HIVGRUPGZFSJCS-UHFFFAOYSA-N	420.516	-0.317	30	20	HBED	
COCCCNC(=O)[C@@H](C)N1CCN(C(=O)CCN/C(O)=C2\N=CC=CC2=O)CC1	1323409207	ZGQVZZMNKLKABB-UDJKBAMHSA-N	421.498	-0.412	30	20	HBED	
CS(C)(=O)=NS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2C#N)CC1	1655331765	KSRVNJIFYCMTKC-UHFFFAOYSA-N	424.501	-0.024	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H](C)S)CCO2	1779075044	FRRLLXUJWYZTFZ-HYSWKAIVSA-N	402.469	-0.371	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H](O)N1CCOCC1)CCO2	1781397009	SWWKOYUWJYXWOH-SUMDDJOVSA-N	412.487	-0.732	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)S)[C@H]2C1	1791260055	GJSXJQTWSSSFQB-PEDHHIEDSA-N	407.558	-0.388	30	20	HBED	
C[C@@H](Oc1cccnc1)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21	1791654724	ZXLFCESDVKPPIQ-OHFALNGGSA-N	401.419	-0.083	30	20	HBED	
O=C(CCN1CCOCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1795469092	XDPJXMHPWPIZPI-PFPABYDTSA-N	421.542	-0.230	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=C\C(=O)NC1CC1	1797613722	JTSOXJRJCPJMCT-SPKCMLFXSA-N	405.495	-0.016	30	20	HBED	
N#Cc1c[nH]c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2cc(=O)n4[nH]cnc4n2)C3)c1	1798693967	LGRSMWHCZNYTQQ-DRXBFXEBSA-N	422.405	-0.866	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2CCN(C(=O)CN3CC(=O)NC3=O)[C@@H]2c2cccnc2)CC1	1806843753	ZUXVNCDCGHWKHL-WMLDXEAASA-N	410.434	-0.057	30	20	HBED	
N#CC1(C(=O)Nc2nc3c(s2)C[C@@H](NC(=O)CN2CC(=O)NC2=O)CC3)CC1	1814464318	ICDREERSYQIZPQ-VIFPVBQESA-N	402.436	-0.089	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccnn3C)C2)C1	1829764747	UJGGXHFKHGDBRL-FBQMEGEOSA-N	417.466	-0.652	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3cc(C)n(C)n3)CCO2)C1	1830945757	RONJRKANGUBRFW-UTKZUKDTSA-N	418.494	-0.234	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3ncc[nH]3)C2)C1	1831403299	ZQMJABSHZTYMEC-OXJNMPFZSA-N	404.467	-0.163	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnc[nH]3)CCO2)C1	1834102353	LMROJCKBUCKGMI-LJQANCHMSA-N	404.471	-0.238	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@H]2CCC(=O)N2)CCO3)c1	1835308039	SSGNTPRXBUQSGJ-KUHUBIRLSA-N	401.423	-0.765	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2)N1CCN(C)CC1	1835345749	YNRDHCBJAGLCMJ-UTKZUKDTSA-N	419.526	-0.618	30	20	HBED	
N#CCCC(=O)N1CCC(OC2CCN(C(=O)C[C@H]3NC(=O)NC3=O)CC2)CC1	1837115645	OYMDVUCYXGRGPD-OAHLLOKOSA-N	405.455	-0.113	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3cccnc3Cl)C2)C1	1840041011	KUWSCFZZQRXLIR-IBGZPJMESA-N	421.837	-0.178	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3Cc4ccccc4O3)C2)C1	1840042793	OOSKMLFHWRWZNC-DYESRHJHSA-N	414.414	-0.466	30	20	HBED	
C=CCC(=O)N1CCO[C@]2(COCCN(C(=O)C3(N4CCN(C)CC4)CC3)C2)C1	1840174510	IDIQCLPZGWYIEP-HXUWFJFHSA-N	406.527	-0.201	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)NS(=O)(=O)CC)C2)C1	1840840890	RYVDVASCKLHBMI-YJBOKZPZSA-N	415.512	-0.816	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC2(CCCN2C(=O)CN2CCS(=O)(=O)CC2)C1	1841894598	SSYZZAHEJRSPCC-HNNXBMFYSA-N	414.528	-0.279	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CCO1	409527205	FTFKPCMSEWIZNZ-MRXNPFEDSA-N	414.509	-0.397	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)C(=O)Nc1cc(-n2cnnn2)ccc1F	446528479	VMRIAESZXDJTDP-UHFFFAOYSA-N	416.417	-0.186	30	20	HBED	
COc1cc(C#N)ccc1OCC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	502736539	HRJQBRFCJRQJKQ-CABCVRRESA-N	409.464	-0.440	30	20	HBED	
COCCn1ccc(NC(=O)C(=O)N2CCN(c3snc(C)c3C#N)CC2)n1	566649451	JECMELOYCLVCSQ-UHFFFAOYSA-N	403.468	0.453	30	20	HBED	
CCCNC(=O)CN1CCC(NC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	576672815	DFXPZXWRZUUFNN-UHFFFAOYSA-N	421.523	-0.057	30	20	HBED	
C=CCN(C(=O)c1cc(C)c2c(=O)n(C)c(=O)n(C)c2n1)[C@H]1CCS(=O)(=O)C1	606194888	QQZXKVZEQFPZPQ-LBPRGKRZSA-N	406.464	-0.244	30	20	HBED	
CCOCCCNC(=O)C(C#N)=c1sc(=Cc2cccs2)c(=O)n1CC(N)=O	608912215	PXEURCOGGDZYGD-UHFFFAOYSA-N	420.516	-0.498	30	20	HBED	
CS(=O)(=O)NC1CC(NC(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)C1	619835433	RLWOXTINSXWRQT-UHFFFAOYSA-N	403.424	-0.726	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cc(S(N)(=O)=O)ccc2OC)CC1	729257944	WSPSTHKEZCTMPU-UHFFFAOYSA-N	408.480	-0.760	30	20	HBED	
Cn1c(=O)c2cc(NC(=O)NCCN/C(O)=C3\N=CC=CC3=O)cnc2n(C)c1=O	732420103	XCTFPDOLJXATAE-FYWRMAATSA-N	413.394	-0.720	30	20	HBED	
C[C@@H](CC(=O)N1CCN(CC(=O)N(C)C)CC1)/N=C1/NS(=O)(=O)c2ccccc21	742485885	METBMNLESHTVEG-AWEZNQCLSA-N	421.523	-0.264	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(c3nc(N)ns3)CC2)c1	753980601	BULTWQZCHHKHDG-UHFFFAOYSA-N	406.493	-0.006	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)CCN2C(=O)c3ccccc3C2=O)c1=O	768289416	YLJHDILNCZRASB-UHFFFAOYSA-N	424.413	-0.201	30	20	HBED	
COc1ccc(CC(C)=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1OC	771897615	HTKWBEAHCSXCHK-UHFFFAOYSA-N	410.452	-0.002	30	20	HBED	
Cc1cc(C(=O)OCc2cc(O)n3ncc(C#N)c3n2)nc2c1c(=O)n(C)c(=O)n2C	783758795	AJIOTXNWLGQFLL-UHFFFAOYSA-N	421.373	-0.082	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)N2C[C@H](O)C[C@H]2CO)cc1	784853611	PSGOILQRHBCYIG-ZNLOWLRUSA-N	424.479	-0.608	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COC(=O)Cc2cc[nH]n2)CC1	787781713	AJTHCCIHXMHFLH-UHFFFAOYSA-N	417.447	-0.100	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H]1CC[C@H]3CCC(=O)N3C1)CCO2	1783565829	QTQQNHOIMQGMFH-SIFCLUCFSA-N	403.435	-0.695	30	20	HBED	
C=CCCC(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN(CCO)CCO)C2	1792498158	OYHAYKHBZCEGBK-IZZQQSIFSA-N	411.543	-0.145	30	20	HBED	
C[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1CCN(S(C)(=O)=O)CC1	1797140331	STXVUXVXVHTATQ-MHEUCROKSA-N	419.569	-0.434	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C12CC(C(=O)OC)(C1)C2	1800702540	SADLDJCXTYASOT-ZRTOSOMMSA-N	404.463	-0.042	30	20	HBED	
O=C(O)C#CC(=O)Nc1cc([C@H]2CCCCN2C(=O)[C@@H](O)N2CCOCC2)[nH]n1	1822201465	JLVLJTJKWADOKT-CXAGYDPISA-N	405.411	-0.860	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1831392912	IECFMCVAJKQCKQ-UWJYYQICSA-N	420.510	-0.237	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@]2(CN(C(=O)c3cccnc3C(N)=O)CCO2)C1	1833305361	QXZNTPRQHDEAIP-FQEVSTJZSA-N	415.450	-0.200	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnccn3)CCO2)C1	1833973229	HHPMUSRTKDDCKV-FQEVSTJZSA-N	416.482	-0.172	30	20	HBED	
NC[C@H](N)C(=O)NC1CCN(C2CCN(C(=O)C#CC3(O)CCCCC3)CC2)CC1	1835065903	BQZRLMAKOSMRIN-IBGZPJMESA-N	419.570	-0.457	30	20	HBED	
COCCOCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)ON=C(C)C)CCO2	1839224751	YAMCWQRVVSGSGB-LPHOPBHVSA-N	415.487	-0.093	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)n1cncn1)CCO2	1840416048	XWQCFPSLWPLZDO-MDZRGWNJSA-N	405.455	-0.666	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)C3CC(=O)C3)CCO2)C1	1840831943	RUQZCEAFQDIOIA-HXUWFJFHSA-N	406.483	-0.296	30	20	HBED	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCCS(=O)(=O)N1CCOCC1	109631414	DEASPRRLDIJGCS-UHFFFAOYSA-N	420.495	-0.071	30	20	HBED	
N#C[C@@H](c1ccccc1)N1CCN(CC(=O)NC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	440628962	XDXXGHOLLCFYNF-SJORKVTESA-N	419.507	-0.118	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)N(C)C[C@@H](O)CN1CCOCC1	441002369	RTIZLUJYKUPAPF-MRXNPFEDSA-N	420.466	-0.327	30	20	HBED	
COC(=O)CN(CC#N)CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1	471143650	BLNRRPXLQAHXMS-UHFFFAOYSA-N	424.479	-0.047	30	20	HBED	
C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1C[C@@H](C#N)[C@]2(C1)C(=O)Nc1ccccc12	513975136	XVPLNYRXLCLUPO-ZSMADZGOSA-N	422.445	-0.417	30	20	HBED	
N#Cc1ccc(OCCN2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1	533516142	DBZZHAFCSIEFMJ-QGZVFWFLSA-N	406.508	-0.142	30	20	HBED	
CS(=O)(=O)N[C@@H]1CCC[C@@H]1CNC(=O)CNS(=O)(=O)c1cccc(C#N)c1	574947642	MIKQHPJJABMWBX-UKRRQHHQSA-N	414.509	-0.329	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccc(F)cc2C)c(=O)n1CC(N)=O	608911172	OMKMCYVVAQENGX-UHFFFAOYSA-N	402.451	-0.128	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N(C)CC(=O)N1CCN(C)CC1	610833730	LBWQDKIVSMDACZ-CQSZACIVSA-N	407.496	-0.543	30	20	HBED	
C[C@@H](C#N)CN(C)C(=O)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)nc1	615102603	UUNYAXBSZUYZFC-ZDUSSCGKSA-N	408.484	-0.280	30	20	HBED	
Cc1cc(F)ccc1C=c1sc(=C(C#N)C#N)n(CCNS(C)(=O)=O)c1=O	727163610	DXJXIYMZOKEZQX-UHFFFAOYSA-N	406.464	-0.067	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NCCCO)CC2)cc1	769335408	QACGPPGISNSYKW-UHFFFAOYSA-N	407.492	-0.051	30	20	HBED	
CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CCN(C(=O)CO)CC1	778402235	MVKWOTDVQKOSOX-HNNXBMFYSA-N	422.507	-0.197	30	20	HBED	
COc1cc(C#N)ccc1OCCOC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	805365473	VDVOXJAQWXZSIL-UHFFFAOYSA-N	413.390	-0.064	30	20	HBED	
CNC(=O)CCNC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1	918438032	CFTIJTYGTMOESH-STZFKDTASA-N	409.468	-0.310	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1CC1(O)CCC1	1510222988	YGCUXZVVLKVMHH-ZFWWWQNUSA-N	423.543	-0.020	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)[C@H]3CCCS3(=O)=O)CCO2)C1	1778974432	QGSRLBYONLDLMZ-ZRGWGRIASA-N	414.524	-0.033	30	20	HBED	
Cc1cc(C(=O)NCC(=O)N2CC[C@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)no1	1779122960	IEZZMIRCEPUBDX-IBGZPJMESA-N	401.423	-0.154	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CN1CCCCC1=O)C2	1782015263	CZEDSGCTXVTRGN-FOIQADDNSA-N	405.451	-0.399	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CNC(=O)C(F)(F)F)C2	1782015384	KCCZGTRWRUOYSG-BDJLRTHQSA-N	419.356	-0.733	30	20	HBED	
C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783556135	OFXFNEHUSXTYMS-ORAYPTAESA-N	409.439	-0.183	30	20	HBED	
N=C(N)NCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=C/C(=O)c3cccs3)C[C@@H]21	1786805706	WMYOVPFOCZFKGF-NYBAQFBVSA-N	419.507	-0.050	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CS(C)(=O)=O)C[C@@H]21	1788572682	DZYAIJSWJMVIIF-ZQDZILKHSA-N	402.513	-0.416	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc(O)cn1)C2	1792485312	HMAIPOOWIFGFDW-KUIZXIRVSA-N	400.435	-0.151	30	20	HBED	
N#Cc1ccc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CC[C@H](N)C(N)=O)C3)cc1	1792557654	MYKSJLAKKMLTMB-CLWJZODNSA-N	413.478	-0.717	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C[C@@H](NC)C(=O)O)CCO2)C1	1835751724	IDGZOQKTWCKESQ-CLCXKQKWSA-N	413.471	-0.903	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)Cn1cc(Cl)cn1)CCO2	1835976232	CJHRPQXYTASSEJ-KRWDZBQOSA-N	410.814	-0.919	30	20	HBED	
CC(C)n1nccc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1838024526	HVAQYPKGVIRJQE-LJQANCHMSA-N	404.423	-0.378	30	20	HBED	
COc1ccc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H](C)O)C3)C2)c(C#N)c1	1839132415	FNCDKGQCGAAPKE-VFNWGFHPSA-N	417.462	-0.053	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN([C@H]1CCN(c3sccc3C#N)C1=O)C2	467289409	MSACTGBYYDRCQJ-ZDUSSCGKSA-N	415.479	-0.313	30	20	HBED	
Cc1cccc(NC(=O)C(=O)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)c1C#N	473388302	KSBLFFIUOROLFL-UHFFFAOYSA-N	411.418	-0.375	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCN1CCCS1(=O)=O	481247617	SWRWQTHOJNFLIQ-GFCCVEGCSA-N	400.482	-0.623	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)C(=O)NC[C@@H](C)C#N	540313160	FKPGZWUWJJPBOV-ZDUSSCGKSA-N	423.495	-0.154	30	20	HBED	
COC(=O)c1cn(CCNC(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)nn1	560812121	RYEHVLHSJUWXEY-NSHDSACASA-N	406.424	-0.580	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(S(=O)(=O)CC3(CC#N)CC3)CC2)CC1	568614585	CWDCFVIXUJDORL-UHFFFAOYSA-N	405.546	-0.880	30	20	HBED	
C=CCNC(=O)c1ccc(NC(=O)C(=O)NCCCN2CCC[C@@H]2C(N)=O)cc1	606119600	BOBBOXWMOMVUSE-MRXNPFEDSA-N	401.467	-0.003	30	20	HBED	
Cc1ccc(C(=O)N(CCO)CCN2CCOCC2)cc1S(=O)(=O)NCC#N	611136612	CXYBLZRBTSSBMK-UHFFFAOYSA-N	410.496	-0.436	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CCNS(=O)(=O)c2ccc(F)cc2)CC1	729281810	PLJPURCMGXQQKH-UHFFFAOYSA-N	424.498	-0.222	30	20	HBED	
Cc1ccc2c(c1)C(=O)N(CC(=O)[C@@H](C#N)C(=O)N1CCS(=O)(=O)CC1)C2=O	732911126	XFTDFGXTDZARPY-CQSZACIVSA-N	403.416	-0.443	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@H](C)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)CC1	733150075	AEOUFAZFAUVJPL-GVDBMIGSSA-N	402.495	-0.166	30	20	HBED	
C#CCN1CCN(C(=O)CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1	746495288	XWVCUXSNXCYALG-UHFFFAOYSA-N	404.536	-0.089	30	20	HBED	
C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NCCC#N	772930931	HFOPJHNTXQQVDZ-YGRLFVJLSA-N	403.844	-0.059	30	20	HBED	
N#Cc1cc(O)cc(C(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)c1	776628890	VMVRYJXFZQIRSP-OAHLLOKOSA-N	413.477	-0.461	30	20	HBED	
COC(=O)CCN1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C[C@H]1C	777825652	RCLOJXSBUPFHNA-CYBMUJFWSA-N	408.480	-0.179	30	20	HBED	
N#Cc1cnn2c(O)cc(COC(=O)C3=NC=CN4CCS(=O)(=O)N=C34)nc12	781966110	HTAGBZWWZXFJJA-UHFFFAOYSA-N	401.364	-0.681	30	20	HBED	
C#CCOCCNC(=O)C(=O)N1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21	785152108	GEDDHHDLPAYDRQ-QGZVFWFLSA-N	401.419	-0.595	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)NCCNc1ncccc1C#N)C2	786223364	KWJZMINOOFUWHM-UHFFFAOYSA-N	413.442	-0.963	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)CCS(C)(=O)=O)CCO2)C1	1778976358	OUDJYCXILQYUSL-RDTXWAMCSA-N	402.513	-0.176	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CC[C@@]2(C1)CN(C(=O)CN1C(=O)C=CC1=O)CCO2	1779138417	UEUUBVRDARRVTP-WHEDMDOKSA-N	414.418	-0.547	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)CN3CCCCC3=O)C2)C1	1783753309	PQSSPYZOTGLMSJ-IZRJCCQOSA-N	418.494	-0.313	30	20	HBED	
C[C@@H](S)C(=O)N1CC[C@]2(CN(C(=O)c3cc4n(n3)CCCNC4=O)CCO2)C1	1783893322	KUTXYTCBLLKSPU-KZULUSFZSA-N	407.496	-0.222	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1CC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1783926521	HBKZMCFDZAJKNM-ZXRHXNHJSA-N	424.498	-0.096	30	20	HBED	
Cn1nncc1C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C[C@@H]21	1785465908	ZEFMBBUSQJWFOE-MJMYLRDPSA-N	420.470	-0.063	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CSCC(=O)O)C2	1792490336	OMGLTUWJCOMIEV-YOEGPNAJSA-N	411.480	-0.748	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccnc1C(N)=O	1794266096	QRHBFLUZMUFBQK-HGTKMLMNSA-N	402.451	-0.025	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@@](C)(O)CC(=O)O)C2	1799395990	MBOGGKRLXDCKRB-QJZXKKCJSA-N	413.471	-0.007	30	20	HBED	
COc1cccnc1CCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800773334	LRAZXUKDQQGUOB-VTEUUUEMSA-N	401.419	-0.300	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ncc[nH]3)C2)C1	1829764608	PZHBEARRQYBTOP-LLHWWHOWSA-N	403.439	-0.662	30	20	HBED	
CCNC(=S)NCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830061432	CPVRQIIROGOTGJ-SFHVURJKSA-N	411.528	-0.523	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)nc(O)c3)C2)C1	1831215459	NWZQHFFMAYRGBW-FQEVSTJZSA-N	401.419	-0.024	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(O)n(C)n3)CCO2)C1	1833400839	NRXRWFBFDPFMQS-AUUYWEPGSA-N	406.439	-0.766	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3[nH]nnc3C)C2)C1	1837397368	PNHARMRRZFNGDX-AUUYWEPGSA-N	407.471	-0.244	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnc(O)[nH]3)CCO2)C1	1838067813	HSSNCKJOOHQKBZ-KUHUBIRLSA-N	408.455	-0.242	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CCO[C@@]3(COCCN(C(=O)COCCO)C3)C2)c1	1839421616	AJQUWXUFUMMJDT-HXUWFJFHSA-N	421.425	-0.224	30	20	HBED	
CO[C@H](C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)c1ccccc1	1840041406	LFBCRDVIXJXRPX-FPOVZHCZSA-N	416.430	-0.082	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)CC(C)=O)CCO2	1840126486	DQRZMDXDFCIARK-BDGDHSELSA-N	421.494	-0.084	30	20	HBED	
Cc1nn(C)c(C)c1CC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840437564	SNGUBFBXTUBUCQ-HXUWFJFHSA-N	418.450	-0.876	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=C/c3cnccn3)CCO2)C1	1840484249	IAUJPDCJFWJRLD-OQBWYENPSA-N	414.462	-0.016	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCOC1)CCO2	1840538115	XRSHBFZLXJFTNZ-OXQOHEQNSA-N	410.467	-0.011	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1CN(C)C1)CCO2	1840571795	PNGFYQODNSTYJI-HXUWFJFHSA-N	409.483	-0.486	30	20	HBED	
COc1cc(F)ccc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840641490	INCWCJZQSSVANX-HXUWFJFHSA-N	420.393	-0.008	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OCCOC)cc2)c(=O)n1C	501217245	LFGKWPRIBRRRCD-UHFFFAOYSA-N	417.487	-0.262	30	20	HBED	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1ccc(C)c(S(=O)(=O)NCC#N)c1	521754542	DGNOCSYUABKGCV-ZDUSSCGKSA-N	408.436	-0.699	30	20	HBED	
Cc1ccc(C=c2sc(=C(C#N)C(=O)[C@@H]3CCOC3)n(CC(N)=O)c2=O)s1	547961899	YGTOEDPOEGBJEJ-LLVKDONJSA-N	403.485	-0.126	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCN(C)[C@@H]2c2ccccc2)CC1	554691814	LRGAYDLZEPESRZ-UYAOXDASSA-N	413.522	-0.006	30	20	HBED	
COc1ccc(NC(=O)C(=O)N2CCO[C@@H](C#N)C2)cc1S(=O)(=O)NC1CC1	610103321	IZYZQKBDICIRBX-ZDUSSCGKSA-N	408.436	-0.175	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1c1nnc([C@@H](C)NS(C)(=O)=O)n1C	1117658983	YCNVTCLWZXBKCV-NWDGAFQWSA-N	405.488	-0.198	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CC[C@]2(C1)CN(C(=O)c1cc(O)nc(O)n1)CCO2	1779017887	WXMFWAXWSCDEAU-ATASCALFSA-N	418.454	-0.197	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(CCN(C(=O)CCS(C)(=O)=O)C2)C1	1784742109	QTSIDPQNYVANPW-GOSISDBHSA-N	414.528	-0.467	30	20	HBED	
Cc1cn(CC(=O)N2CCO[C@@]3(CCN(C(=O)C4(C#N)CCC4)C3)C2)c(=O)nc1O	1785370816	SCQQSXMJOJSNIY-FQEVSTJZSA-N	415.450	-0.219	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3ccnnc3O)[C@H]2C1	1789112013	YEWBVFYYXXXAKJ-OECAHVLASA-N	415.450	-0.366	30	20	HBED	
C=CCC(CC=C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CC(=O)NC1=O	1793829251	YDIQTSUVKBMBFU-JLVBRIDZSA-N	404.467	-0.104	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCCC1=O	1795449398	WKFYRAGASBPUGF-JLVBRIDZSA-N	405.499	-0.520	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(C#N)CC1)C2	1796299284	WDRYVXWZRXOAOV-XGUBFFRZSA-N	422.482	-0.235	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)n3cncn3)C2)C1	1831402726	PXNFDHMEBBQTMQ-FCEWJHQRSA-N	405.455	-0.666	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CCS(C)(=O)=O)C2)C1	1831497166	AQKCMVTWMGKTOH-RDJZCZTQSA-N	422.569	-0.168	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3cc([N+](=O)[O-])cn3)CCO2)C1	1832793693	QZMJHVBFOMDCEA-GOSISDBHSA-N	420.426	-0.203	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)Cn1cc([N+](=O)[O-])cn1)CCO2	1832805030	VXBGVASRNZZDBS-SFHVURJKSA-N	405.411	-0.339	30	20	HBED	
CN1CCN(CCC(=O)N2CCO[C@@]3(COCCN(C(=O)C(C)(C)C#N)C3)C2)CC1	1835400316	QGXXJCSJPMFTCR-NRFANRHFSA-N	421.542	-0.370	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)c2cc(O)no2)CCO3)c1	1838108255	SNNJEZTVDVCPAZ-GOSISDBHSA-N	401.379	-0.036	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)c4ccnnc4O)CCO3)C2)CCC1	1838377692	FLYVNZHMGRJWHN-LJQANCHMSA-N	401.423	-0.054	30	20	HBED	
CC(C)c1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)n[nH]1	1838700193	VCGCSBHZTVWBSO-LJQANCHMSA-N	404.423	-0.309	30	20	HBED	
CC(C)c1cc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)on1	1840043210	KIWBFENEPGRKIQ-IBGZPJMESA-N	405.407	-0.044	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2)n1cnnn1	1840815829	IUSGUSLBQCPWPI-KSSFIOAISA-N	403.443	-0.616	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(C[C@H](O)COc2ccc(NC(C)=O)cc2)c1=O	30531545	RNSZLKYUBADWFV-INIZCTEOSA-N	416.434	-0.058	30	20	HBED	
CCS(=O)(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1	52051469	VOZUMLSDTIVIDI-UHFFFAOYSA-N	414.509	-0.327	30	20	HBED	
C[C@@H]1CN(C(=O)C(=O)Nc2ccn(CCC#N)n2)CCN1c1nccn2cnnc12	433875063	NRQAFVRFDAXXFX-CYBMUJFWSA-N	408.426	-0.090	30	20	HBED	
Cn1c(=O)c2cc(NC(=O)C(=O)NCc3cc(C#N)ccc3F)cnc2n(C)c1=O	442348646	LHDGXJCZONAGRT-UHFFFAOYSA-N	410.365	-0.102	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NC[C@H](C)CN1CCOCC1	460595925	FCNQSRHZDCOZND-AWEZNQCLSA-N	411.466	0.470	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@@](C)(O)CN1CCOCC1	482515129	WPLKXZHRXOIDGK-KBXCAEBGSA-N	410.496	-0.576	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(C(=O)OC)cc2F)CC1	491099347	FFXXYYCUXPZXSK-UHFFFAOYSA-N	406.414	-0.003	30	20	HBED	
CCOC(=O)CNC(=O)[C@@H]1COCCN1CCS(=O)(=O)c1ccc(C#N)cc1	497571474	PKZSMQQPOIUVIS-INIZCTEOSA-N	409.464	-0.288	30	20	HBED	
CN(CCOCCO)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	503241975	KQNINOBHSVKJGF-UHFFFAOYSA-N	410.496	-0.668	30	20	HBED	
C=CCn1c(-c2ccccn2)nnc1S(=O)(=O)CC(=O)N[C@H](C)C(=O)N(C)C	507462561	YXCIEXFNVBWAAO-GFCCVEGCSA-N	406.468	-0.107	30	20	HBED	
C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(c2cnn(C)c2)C(=O)C1	508810807	PXSHGIFJXUATNJ-GFCCVEGCSA-N	408.488	-0.339	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@H]1CCN(S(C)(=O)=O)C1	510446596	ZKHGZWROAVURIQ-TZMCWYRMSA-N	414.509	-0.377	30	20	HBED	
COc1ccc(C=c2sc(=C(C#N)C(=O)NCC(C)C)n(CC(N)=O)c2=O)cc1	524281122	HQETYPZKDQLUPP-UHFFFAOYSA-N	414.487	-0.321	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)CC1	751108588	WXHUFJZHRHAVIK-UHFFFAOYSA-N	405.436	-0.088	30	20	HBED	
COC(=O)CS(=O)(=O)Cc1ccc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)cc1	759698525	FEUVPJJNINTFFL-UHFFFAOYSA-N	420.447	-0.344	30	20	HBED	
C[C@H](OC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)C(=O)NC1(C#N)CCCCC1	825375823	TTYWYLDXLUSPPA-LBPRGKRZSA-N	416.438	-0.292	30	20	HBED	
N#C[C@@H](C(=O)C1CCN(C(=O)N2CCCC2)CC1)C(=O)N1CCS(=O)(=O)CC1	1122409099	VZMVCSDAEYZYEK-HNNXBMFYSA-N	410.496	-0.120	30	20	HBED	
COC(=O)C[C@H](O)CNC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	1150649777	SEINJXVALDAYEX-HNNXBMFYSA-N	409.464	-0.001	30	20	HBED	
NC(=O)COC1CCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CC1	1318810783	ZRWAWWVQUPUFDR-UHFFFAOYSA-N	408.480	-0.002	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCN1CCC2(C1)OCCO2	1557590853	KJOMZQMOQJXOGY-CQSZACIVSA-N	408.480	-0.210	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@H](O)N2CCOCC2)C1	1779412443	YVRGMJXSLPUGGA-SGLNWRHMSA-N	423.510	-0.811	30	20	HBED	
C=C(C(=O)N1CC[C@@]2(CN(C(=O)CN3C(=O)CNC3=O)CCO2)C1)C(F)(F)F	1783202206	CNWFEAXUQRWHQZ-OAHLLOKOSA-N	404.345	-0.513	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cc3cc[nH]n3)C[C@@H]21	1783530608	LCFWIOCPYBHKFE-MLCVQOOXSA-N	401.467	-0.210	30	20	HBED	
COc1cnc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)c(F)c1	1785738927	MFVUVMHPHJCDML-WHOFXGATSA-N	405.382	-0.089	30	20	HBED	
N#Cc1ccc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CN4CCNC4=N)C[C@@H]32)cc1	1789570802	WULBFYISJAZZCH-BZSNNMDCSA-N	410.478	-0.008	30	20	HBED	
COC(=O)[C@H]1CC=CC[C@@H]1C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1	1791078009	PIASSSUCSAZRNO-WOYTXXSLSA-N	418.446	-0.191	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc(O)nn1	1794564059	VLCXZLULVPFUOU-YWVIFJGQSA-N	402.455	-0.333	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1O	1797121744	URWJOCPHJROBKA-WXQHOCMDSA-N	421.494	-0.173	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=C/c1ccc(O)c(O)c1O)C2	1800778748	OUFLOSXLFUNWGF-HLOZSSFFSA-N	416.386	-0.506	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@H]1CCN(C(=O)Cn2cnnn2)[C@@H]1c1cccnc1	1802482605	MIDNLXSFRHIPLW-AQZVRURSSA-N	424.465	-0.368	30	20	HBED	
CC(C)CNC(=O)C(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812878320	HOAZLYLKURGJAS-MAUKXSAKSA-N	400.435	-0.052	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)CC(N)=O)C2)C1	1831403907	BADZYHNLEZAZCY-OXJNMPFZSA-N	411.499	-0.063	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3cncnc3)CCO2)C1	1833115283	ZEBLYRRWZQAPQU-OXJNMPFZSA-N	402.451	-0.486	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)CC[C@@H](N)C(N)=O)CC2)CC1	1834733652	DMXOCDIJARDGTJ-MAUKXSAKSA-N	421.542	-0.811	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCC(N3CCC(NC(=O)Cn4cnnn4)CC3)CC2)c1	1834876658	BWNBRAIZGWXZMM-UHFFFAOYSA-N	411.470	-0.242	30	20	HBED	
COC(=O)CCC(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837442415	XETVULADDAIEKW-DZSVRRGNSA-N	424.498	-0.132	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3[nH]nnc3C)C2)C1	1839174480	FJVPAPYLNOLIQQ-IBGZPJMESA-N	421.454	-0.307	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc(O)cc1F)CCO2	1839317429	BBFMAVBUMUELSX-LJQANCHMSA-N	406.366	-0.311	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](S)C(C)C)C2)C1	1839873697	GSPNUMIXSBRCPQ-XUWXXGDYSA-N	401.529	-0.078	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(Cl)nc3)C2)C1	1840040720	VDLQTGACZZDZGS-SFHVURJKSA-N	407.810	-0.107	30	20	HBED	
CCOC(=O)c1c(NC(=O)N2CCN3C(=O)NC(=O)[C@@H]3C2)c(C#N)cn1CCOC	481338516	CAMSIJMZDBUNBK-LBPRGKRZSA-N	418.410	-0.049	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1-c1cnn(CC)c1	505682543	FGPYZPWWLRIMQS-UHFFFAOYSA-N	423.502	-0.037	30	20	HBED	
C[C@@H]1CN(S(=O)(=O)N2CCN([C@H](C)C(=O)N(C)CCC#N)CC2)C[C@@H](C)O1	603581380	WNQPSTNIUBDODK-BZUAXINKSA-N	401.533	-0.281	30	20	HBED	
COc1ccc(CN2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1C#N	610994579	HQAVPESYLRNFSI-QGZVFWFLSA-N	406.508	-0.012	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CC[C@@H](N3CCN(C)CC3)[C@@H](C)C2)c1=O	763329855	AIFPVYUHJDTTSP-ZWKOTPCHSA-N	418.542	-0.541	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC(O)(CN3CCOCC3)CC2)c1	771499725	UENRCTVPALUSRC-UHFFFAOYSA-N	421.519	-0.103	30	20	HBED	
CCOC(=O)CON=C(C(=O)N[C@H]1CCN(c2cc(C)nn2C)C1=O)c1cc[nH]n1	772320058	ZHSXKORMPSQHHB-ZDUSSCGKSA-N	417.426	-0.343	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)C(=O)Nc1ccc(S(=O)(=O)N(C)OC)cc1	783348102	WSZMOARGDAHYDR-UHFFFAOYSA-N	419.481	-0.476	30	20	HBED	
CN1CCN(c2ccc(CNC(=O)C(=O)NCCNc3ncccc3C#N)cn2)CC1	786128320	BMUSLFGSNDUALY-UHFFFAOYSA-N	422.493	-0.055	30	20	HBED	
CC(C)Cn1c(N)c(C(=O)COC(=O)[C@H](C)n2cnc(C#N)n2)c(=O)n(C)c1=O	798741831	DHDPQHZKFXGOEU-JTQLQIEISA-N	403.399	-0.765	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)NCCCN1CCC[C@@H](C(N)=O)C1	804064870	JNFKAEMUYBSYHU-OAHLLOKOSA-N	401.471	-0.815	30	20	HBED	
CS(=O)(=O)c1cccc(S(=O)(=O)NCC(=O)N2CCSC[C@@H]2C#N)c1	1466486890	UILQHEAIPBECNP-NSHDSACASA-N	403.507	-0.164	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N(C)C[C@@H](C)C#N)n1CC(=O)NCC(F)F	1541105599	KSDOUCCVBUYVNZ-UWVGGRQHSA-N	407.447	-0.135	30	20	HBED	
N#CC[C@@]1(O)CCN(C(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)C1	1675544960	ZXPZAGPFKAHGPE-GOSISDBHSA-N	422.511	-0.407	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CC[C@@]2(C1)CN(C(=O)c1c[nH]c(=O)cn1)CCO2	1779107161	YJDKRCSNNDTOGF-QBCXYNDESA-N	419.438	-0.258	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@@H](N)CCC(N)=O)C2	1779333014	SPUHYYMXBKQLGY-YJPQMCDFSA-N	424.542	-0.334	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)c3ccc(OC)nn3)C2)C1	1779894854	MTUFZYIDNUSNKP-MWGFUINXSA-N	415.450	-0.213	30	20	HBED	
C[C@@H](NNc1ccccc1)C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783557193	XYBVKXOACMKENX-FOIQADDNSA-N	400.435	-0.091	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1ccc3c(c1)OCCO3)CCO2	1783561967	SQJGZVMONDUVFQ-HXUWFJFHSA-N	400.387	-0.011	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)S)C[C@@H]21	1784444946	RSFADUAHYYTPCE-DGTMBMJNSA-N	407.558	-0.388	30	20	HBED	
Cc1cn(CC(=O)N2CC[C@]3(CN(C(=O)C#CC4CC4)CCO3)C2)c(=O)nc1O	1785351950	PKTVZZZTEPOYBM-HXUWFJFHSA-N	400.435	-0.499	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CSC(=N)N)C[C@@H]21	1786857912	JOIPQJBOPDAKHK-IHRRRGAJSA-N	410.544	-0.125	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)N(C)C(C)=O)[C@H]2C1	1787514679	MDCWDQIJGIUPQK-MSJFBKSJSA-N	420.510	-0.309	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cnn(-c4cccnc4)c3)C[C@@H]21	1791073996	LEXGYKWDJITPIT-WBAXXEDZSA-N	423.429	-0.051	30	20	HBED	
Cn1cc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C(C)(C)NCCC#N)cn1	1795602674	WIBHZUKQJNWOSL-ALXJQNPVSA-N	402.499	-0.166	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3cncnc3)C2)C1	1831394065	VLQHFPMCCUTRQB-DYESRHJHSA-N	416.478	-0.096	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)NC(=O)C=C)C2)C1	1831427280	SVVDCRCUDYUDSP-RZQQEMMASA-N	409.483	-0.275	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)[C@H]3CCC(=O)NC3)CC2)CC1	1833122185	FONQUAOVALDRSQ-AWEZNQCLSA-N	404.467	-0.828	30	20	HBED	
Cn1ncnc1C(=O)N1CCOC[C@@]2(CN(C(=O)C#Cc3ccccc3)CCO2)C1	1835096747	IZUFNOVVUWKTJB-OAQYLSRUSA-N	409.446	-0.063	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(F)F)CCO2	1835448838	QJJBWWDVKAAHGQ-PYTPGESOSA-N	401.410	-0.044	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3nc[nH]n3)C2)C1	1835674726	LDBFFUVYGPITFO-SFHVURJKSA-N	405.459	-0.843	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCN(C)CC3)CCO2)C1	1836667931	FMUHQZMNMYSWNL-RXVVDRJESA-N	424.542	-0.719	30	20	HBED	
NC(=O)CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C/N=C/c1ccco1)CCO2	1837565133	MHAHZUPPBVQRAX-JNQCIGHESA-N	406.439	-0.580	30	20	HBED	
COc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C4(C#N)CC4)C3)C2)nn1	1838347148	NWZMKKILPAVNNX-LJQANCHMSA-N	401.423	-0.141	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)[C@H]4CCCS4(=O)=O)CCO3)C2)CC1	1839781713	ZZRGHKZJKRMIDW-RDTXWAMCSA-N	411.480	-0.676	30	20	HBED	
N#Cc1cccc(CCNC(=O)C(=O)Nc2cnn(CC(=O)N3CCOCC3)c2)c1	440130068	CWJCOXZPESGPDO-UHFFFAOYSA-N	410.434	-0.089	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC2CCN(C[C@H]3CCOC3)CC2)CC1	501588934	MTOGZBJDSNLURV-QGZVFWFLSA-N	421.542	-0.950	30	20	HBED	
C[C@@H](CNC(=O)C(=O)N1CCC(C(=O)Nc2cccc(C#N)c2)CC1)S(N)(=O)=O	541958583	PEHFEDPIVZOUDY-LBPRGKRZSA-N	421.479	-0.471	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC1CCC2(CC1)NC(=O)NC2=O	553625336	VLDCVAGEOIPIBV-YCTMXLSVSA-N	419.463	-0.138	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)C(=O)Nc1ccc(C#N)c(F)c1)C2	558535709	HUDXVVVQDKMHML-UHFFFAOYSA-N	415.385	-0.875	30	20	HBED	
C=CCn1c(S)nnc1Cc1csc(NC(=O)CNC(=O)CNC(C)=O)n1	732267917	BRUUFBRPQORNFE-UHFFFAOYSA-N	409.497	-0.009	30	20	HBED	
C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)[C@@H](C#N)C(=O)N1CCS(=O)(=O)CC1)C2=O	732909713	FHBHYNBSKPBHMA-VFVRVIDISA-N	424.479	-0.547	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NCC[S@](C)=O)c1	737295749	AEKQDSADQZUXFP-DPYYHXFJSA-N	414.509	-0.067	30	20	HBED	
C=CCNC(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c1ccc(CNC(C)=O)s1	745251715	XDIAPXDWLGZJOI-SNVBAGLBSA-N	403.482	-0.104	30	20	HBED	
COCCc1nc(C)c(C(C)=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)s1	770613980	BQVOJHFBJBKDHT-UHFFFAOYSA-N	415.497	-0.260	30	20	HBED	
CCOC(=O)CON=C(C(=O)NC[C@@H]1CCC[C@]12NC(=O)N(C)C2=O)c1cc[nH]n1	772351157	YQLHPUKYEMURAH-VOJFVSQTSA-N	420.426	-0.470	30	20	HBED	
COC(=O)[C@@H]1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)[C@@H](C(=O)OC)C1	780151918	ZWIRVSKHCMDJJM-DGCLKSJQSA-N	423.447	-0.322	30	20	HBED	
C#C[C@@H](CCC)NC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	792450964	WMPVLZOYDOQZFR-ZDUSSCGKSA-N	406.464	-0.336	30	20	HBED	
C#CCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1	808289627	QLZNLKFAPRDAFO-UHFFFAOYSA-N	413.477	-0.323	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN(C)C[C@H]1CNC(=O)OC(C)(C)C)[C@@H]1CCCO1	809307003	XROUGPIPMYYAQP-PMPSAXMXSA-N	408.499	-0.049	30	20	HBED	
C[C@H](C(=O)N1CCO[C@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1)n1cnnn1	1779020928	XGEPPFKEPFYQNY-ZKWKGFFBSA-N	404.475	-0.464	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)Cc3cnn(C)c3)C2)C1	1784570851	PMFMAWJDMCASOS-FBQMEGEOSA-N	401.467	-0.349	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COc1ccc(O)nn1)C2	1793361781	SMRLONZJUUCJFM-FLTUCWPJSA-N	406.439	-0.258	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc(-n2cnnc2)cc1	1795494763	YUJZPTWYUYUZPX-CCWDJLKJSA-N	409.402	-0.442	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2)n1cnnn1	1801437649	TXNXNZDRUXKUAX-BAXYHEGSSA-N	421.458	-0.647	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2CCN(C(=O)C[C@H]3NC(=O)NC3=O)[C@H]2c2cccnc2)CC1	1806843383	VHJXTYGJYWPSSN-LZWOXQAQSA-N	410.434	-0.011	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=C/C(=O)OCC)C2)C1	1831391143	IEXRQNBYBNEAHT-OJCVGBIZSA-N	408.451	-0.400	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(O)nc3)C2)C1	1831396300	DFPRNFCJGSTKFD-QRWLVFNGSA-N	403.435	-0.105	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C[C@@H](NC)C(=O)O)C2)C1	1831424347	HXOLQPASCZRUBA-SPYBWZPUSA-N	413.471	-0.903	30	20	HBED	
Cn1nc(C(=O)NC2CCN(C3CCN(C(=O)C#CC(=O)O)CC3)CC2)cc1O	1833947231	MNECHQAMOZJNIL-UHFFFAOYSA-N	403.439	-0.601	30	20	HBED	
N#CC1(C(=O)N2CCC(N3CCC(NC(=O)Cn4cnnn4)CC3)CC2)CCC1	1834877640	DWXMRGJQHCMFLV-UHFFFAOYSA-N	400.487	-0.061	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CCC(=O)N1)CCO2	1835301882	HDPAWYIKOADSID-OXQOHEQNSA-N	409.483	-0.296	30	20	HBED	
O=C1NC(=O)[C@@H](CC(=O)N2CCC(OC3CCN(C(=O)C#CC4CC4)CC3)CC2)N1	1836823087	OTIWBHOGIVXLBM-QGZVFWFLSA-N	416.478	-0.004	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)N1CCN(C)CC1)CCO2	1839104665	IOISMIKLRNTGHC-DENIHFKCSA-N	420.554	-0.118	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc4c(c3)n(C)c(=O)n4C)C2)C1	1839808331	NYOCZQHGDLNDJS-NRFANRHFSA-N	412.446	-0.420	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ncc(Cl)cn3)C2)C1	1840040954	HOMCHVCZHVVLFK-QGZVFWFLSA-N	408.798	-0.712	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3nccc4occc34)C2)C1	1840041789	ILFIILPSMVAQFY-FQEVSTJZSA-N	413.386	-0.014	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccn4ccnc4c3)C2)C1	1840042150	FECKVDGOWFAYPU-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCCOC1)CCO2	1840871619	RAYKJUFBNCHAKL-LRJKKDHCSA-N	421.494	-0.272	30	20	HBED	
C[C@H](CN1CCOCC1)N(C)C(=O)C(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1	435251532	ZVWALGXSYKWPRA-OAHLLOKOSA-N	411.466	0.316	30	20	HBED	
C[C@@H]1CC(=O)C[C@@H](C(=O)N2CCN(CC#N)CC2)[C@H]1C(=O)N1CCN(CC#N)CC1	468324633	XTORYKCPUAYHME-QRQLOZEOSA-N	414.510	-0.447	30	20	HBED	
N#CCNC(=O)CNC(=O)C(=O)N1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21	509002664	ZZPFYPSEPRCIAZ-MRXNPFEDSA-N	413.434	-0.451	30	20	HBED	
C[C@@]1(C[C@@H]2CCCN2C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)NC(=O)NC1=O	515530046	CNNLHALQGBETAZ-UGSOOPFHSA-N	419.463	-0.184	30	20	HBED	
CCn1cc(-n2c(=C(C#N)C(=O)NC(C)C)sc(=Cc3ccnn3C)c2=O)cn1	523182341	HLTYGCNKSDCRHO-UHFFFAOYSA-N	411.491	-0.123	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)c1=O	604196424	HBJHLMMACKTRPQ-UHFFFAOYSA-N	408.422	-0.951	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1	609457218	OLFZBZVWVSAQAS-AWEZNQCLSA-N	401.471	-0.484	30	20	HBED	
C[C@@H](OC(=O)CNC(=O)c1ccc(C#N)cc1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	727013173	QDMDDFOXEKVPTJ-IUODEOHRSA-N	407.448	-0.135	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCC(CCN3CCOCC3)CC2)c1=O	738110594	GLSSHHIBPSWFFZ-UHFFFAOYSA-N	419.526	-0.065	30	20	HBED	
CCCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cnn(CCOC)c2)c1=O	743727767	DQMPJJGDNGVJAD-UHFFFAOYSA-N	419.507	-0.572	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCCC[C@@H]1CNS(C)(=O)=O)c1cc[nH]n1	770822614	CHPVJWKGNLMBNW-GFCCVEGCSA-N	415.472	-0.376	30	20	HBED	
CCN1CCN(C[C@H](C)CNC(=O)C(=O)NCCNc2ccc(C#N)cn2)CC1	790207634	BLORFJDSTFYUCE-MRXNPFEDSA-N	401.515	-0.129	30	20	HBED	
C#Cc1cccc(NC(=O)CNC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)c1	918342547	MANPRMYTHRXFJZ-UHFFFAOYSA-N	408.418	-0.440	30	20	HBED	
N#Cc1ccc(N2C[C@H](C(=O)N3CCN(C(=O)Cn4cnnn4)CC3)CC2=O)cc1	1337952151	OFRPDCSKXFSLCK-OAHLLOKOSA-N	408.422	-0.731	30	20	HBED	
N#CC[C@@]1(O)CCN(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)C1	1618820131	FYCLKRJEKDSIDO-GOSISDBHSA-N	408.480	-0.004	30	20	HBED	
C[C@@H](CC#N)N(C)c1nnc(CN2CCCC2=O)n1C[C@]1(O)CCS(=O)(=O)C1	1751097771	RWYCLHBDYNLXOR-SUMWQHHRSA-N	410.500	-0.312	30	20	HBED	
CN[C@@H](CC(=O)N1CCO[C@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1)C(=O)O	1779016300	CJSRJXFGTVVCDH-SKXPXTMJSA-N	409.487	-0.649	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](C)NC(=O)CCC)C2)C1	1779246037	OFOFRCLFYSSYSL-OLIFAPLXSA-N	420.510	-0.021	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)n3cnnn3)C[C@@H]21	1789894776	CYJNSCDTYLWISA-UGUYLWEFSA-N	420.470	-0.277	30	20	HBED	
O=C1C[C@@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C/N=C/c4ccco4)C[C@@H]32)CN1	1790856465	LNCWOFACHLDSFU-MHSZCIRMSA-N	402.451	-0.186	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnc(O)nc1O)C2	1795598327	AXUIFZAHRBCLJG-DABQJJPHSA-N	418.454	-0.627	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(=O)n2[nH]nnc2n1	1796570944	OMDYWKPLTNXRQH-FVCCEPFGSA-N	401.427	-0.345	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@]2(CN(C(=O)CC#N)CCO2)C1)[C@H]1SC(=N)NC1=O	1834761274	ZSXUDEVRYYJGFD-PPHDSNJXSA-N	409.468	-0.841	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CCN3CCOCC3)CCO2)C1	1835449505	HUYSKDXAEUBYQL-YJBOKZPZSA-N	401.529	-0.517	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc[n+]([O-])cc3)C2)C1	1837398538	DCLARORMJOXWNI-DYESRHJHSA-N	419.478	-0.037	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(OC2CCN(C(=O)CCN3CCOCC3)CC2)CC1	1837816500	CHKSWIXKZJUUML-UHFFFAOYSA-N	421.494	-0.205	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)NC=O)CCO2	1839164019	UHDQDFHVOPZTNF-KXBFYZLASA-N	411.455	-0.913	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc(O)cc1F)CCO2	1839317428	BBFMAVBUMUELSX-IBGZPJMESA-N	406.366	-0.311	30	20	HBED	
CC(C)c1nc(CC(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)no1	1840041039	LXTIOYZIFRRREB-IBGZPJMESA-N	420.422	-0.720	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCn3ccnn3)CCO2)C1	1840448354	MBOVQZIBEOUXBX-OXQOHEQNSA-N	421.498	-0.302	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC2(CCCN2C(=O)CN2CCS(=O)(=O)CC2)C1	1841894375	SCYREYTXSGCYOG-OAHLLOKOSA-N	413.540	-0.507	30	20	HBED	
Cc1c(C#N)cccc1NC(=O)C(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1	431958032	YTXQZHODWLYZQR-UHFFFAOYSA-N	411.418	-0.375	30	20	HBED	
CN1C(=O)CO[C@@H](C(=O)N2CCN(c3ncccc3C#N)CC2)[C@@H]1c1cnn(C)c1	471625139	JXHKGXKFGLZECB-ZWKOTPCHSA-N	409.450	-0.066	30	20	HBED	
Cn1c(=O)c2cc(NC(=O)C(=O)NCC#Cc3cccc(F)c3)cnc2n(C)c1=O	549729728	YGUNNIRXAMFOPI-UHFFFAOYSA-N	409.377	-0.122	30	20	HBED	
COc1ncc(NC(=O)C(=O)N2CCN(c3cnccc3C#N)CC2)cc1C(N)=O	556388523	UXIHRCYPJWAXFU-UHFFFAOYSA-N	409.406	-0.257	30	20	HBED	
C=C(C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(S(C)(=O)=O)CC1	558989031	HSBOWHSSHBJBJF-LBPRGKRZSA-N	406.534	-0.454	30	20	HBED	
N#Cc1ccc(N2CCC[C@@H](NC(=O)C(=O)N3CC[C@@H](S(N)(=O)=O)C3)C2)c(F)c1	561786775	XLBRMWBALWHJJW-ZIAGYGMSSA-N	423.470	-0.328	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CCCn3nc(C(C)C)nc32)CC1	574304677	URXPMUXCOJYOEK-HNNXBMFYSA-N	417.514	-0.201	30	20	HBED	
C[C@H]1CN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CCN1S(C)(=O)=O	589481214	VKBJGOFRXAQJHV-LBPRGKRZSA-N	400.482	-0.671	30	20	HBED	
CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)OCC(=O)NCC#N)cc1	731232485	WEQKHAQWXUBEFS-UHFFFAOYSA-N	410.452	-0.370	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2sc(C(=O)OC)cc2OC)CC1	749104779	GKCVVBZXKDXCIG-UHFFFAOYSA-N	415.493	-0.401	30	20	HBED	
COC(=O)[C@@H](C)Oc1ccc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1	771892353	QDNDICVAVIXEKX-LLVKDONJSA-N	424.435	-0.663	30	20	HBED	
COC(=O)Cn1cc(CCOC(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)nn1	772678248	DQTGGCBMSGLPKE-LBPRGKRZSA-N	421.435	-0.225	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc(F)c(S(=O)(=O)N(C)C)c2)CC1	801150172	MCUPDIBIDNCEJQ-UHFFFAOYSA-N	410.471	-0.417	30	20	HBED	
C[S@](=O)C1(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@H](C#N)C2)CC1	1302508790	TVYQQULKBACLJN-CXHCJZKCSA-N	413.525	-0.180	30	20	HBED	
N#Cc1ccc(N2C[C@@H](C(=O)OCC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2=O)cc1	1318042233	WRKRYBPBXUJYCE-UONOGXRCSA-N	405.432	-0.242	30	20	HBED	
C[C@H](CC(=O)OCCCNS(C)(=O)=O)/N=C1/NS(=O)(=O)c2ccccc21	1319953947	MHUTYUCAKJEQDK-LLVKDONJSA-N	403.482	-0.014	30	20	HBED	
N#CC[C@@]1(O)CCN(CC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)C1	1643572336	CKIDANZCBDEBSU-LJQANCHMSA-N	422.507	-0.326	30	20	HBED	
CN1CCN(CCn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)CC1(C)C	1696884657	XCGBDZFFTCVYGZ-HZPDHXFCSA-N	416.530	-0.016	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC[C@]2(CN(C(=O)[C@H](C)ON=C(C)C)CCO2)C1	1778788429	YXXYGCJYXQNCNI-PMUMKWKESA-N	414.459	-0.318	30	20	HBED	
C[C@@H](Nc1cnccn1)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC(=O)O)C2	1779393955	GCHYJLMDAXSYBW-STXHMFSFSA-N	415.450	-0.121	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@H](COC)NC(C)=O)C1	1779552963	DXBNFWYXWQBZBJ-LNNXQNCSSA-N	423.510	-0.310	30	20	HBED	
N#Cc1cc(CC(=O)N2CC[C@@]3(C2)CN(C(=O)C2=NNC(=O)C2)CCO3)ccc1F	1781300514	RSYJJQBDWZRGLI-HXUWFJFHSA-N	413.409	-0.054	30	20	HBED	
C=CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](COC)NC(C)=O)C[C@@H]21	1784504190	NXECLSUENIEUTA-HILJTLORSA-N	411.499	-0.292	30	20	HBED	
Cn1ncnc1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COc1ccccc1C#N)C2	1794572654	IICINJHAYDRRBF-JLVBRIDZSA-N	410.434	-0.031	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#Cc1ccccc1	1795276134	HDZLUSCCSNGTRQ-NBMJBFSESA-N	415.446	-0.308	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cn2ncccc2n1	1797039560	BMMNWHVRABDLJH-XTLOUAGDSA-N	424.461	-0.209	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CCNC(=S)NC	1798442675	MIJHVNUZUWMLHK-BSBPSHLESA-N	407.540	-0.033	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCOCCOCCOCCOC)C2	1800454140	ZQTUHXFIOOIWJN-XEMDLRDOSA-N	412.483	-0.705	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)Cc1ccccc1F)CCO2	1835007816	GEJZDXQVAGOYEN-FQEVSTJZSA-N	404.394	-0.087	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@@]2(CN(C(=O)CCN3CCOCC3)CCO2)C1	1835440170	UENFNFPDBWZQOL-HXUWFJFHSA-N	408.499	-0.285	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)N1C[C@H]3C[C@H]3C1)CCO2	1837277797	AFRZXFHRAXNHFR-FHRFECMSSA-N	419.522	-0.179	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1C[C@H](O)CN1)CCO2	1839076923	WPEWQAOVIZUCQH-ABSDTBQOSA-N	411.499	-0.852	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)CCNC(C)=O)CCO2)C1	1839884911	PIBXEXWFVKUPRV-UZLBHIALSA-N	411.499	-0.458	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)Cn4ccccc4=O)C3)C2)CCC1	1840812975	WMKVGRJJRYMYRP-NRFANRHFSA-N	414.462	-0.001	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NCCc1ccc(OC)c(S(N)(=O)=O)c1	409580236	ZWZPZGHIXXCDTI-UHFFFAOYSA-N	420.513	-0.418	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1C1CCC1	430979115	TYFQEKCSEKUWPA-UHFFFAOYSA-N	401.492	-0.058	30	20	HBED	
Cc1conc1NC(=O)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	435507652	NPMQEMOZBSAIQF-UHFFFAOYSA-N	403.420	0.326	30	20	HBED	
C[C@@H]1CS(=O)(=O)CCN1C(=O)C(=O)Nc1ccn(-c2cccc(F)c2C#N)n1	467308955	OBYDIQIWFKAJJL-LLVKDONJSA-N	405.411	0.467	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)CNS(=O)(=O)c1cn(C)cn1	532056920	BNEYUAWBRAHYIE-LBPRGKRZSA-N	404.456	-0.903	30	20	HBED	
COCCN(CCN(C)C)C(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	554694618	NURKDOAPICDGNC-SFHVURJKSA-N	415.494	-0.188	30	20	HBED	
COCCN(C)CCNC(=O)C(=O)N[C@H]1CCCN(c2ccc(C#N)cc2)C1=O	557301899	HBFJUYNHWRLCFD-KRWDZBQOSA-N	401.467	-0.136	30	20	HBED	
Cc1nnc2n1C[C@H](CNC(=O)C(=O)N1CCN(c3ncccc3C#N)CC1)CC2	561575695	ZCRROYHZYKDKTD-HNNXBMFYSA-N	408.466	-0.119	30	20	HBED	
Cc1cc(C)c(C)c(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)NCC(=O)NCC#N)c1C	588077004	KROQZFQDVTZIHR-CVEARBPZSA-N	422.507	-0.200	30	20	HBED	
COCCO[C@H]1COCC[C@@H]1NC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1	588774264	NPXUEZQBZOCWAF-IRXDYDNUSA-N	417.466	-0.461	30	20	HBED	
N#Cc1ncn(-c2ccccc2NC(=O)C(=O)NCCCN2CCC[C@H](C(N)=O)C2)n1	589401829	UEORFFGSQBCSME-AWEZNQCLSA-N	424.465	-0.219	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)C1=O	726041988	AVUAFBMOKJCLSJ-UHFFFAOYSA-N	400.347	-0.508	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc3nc(O)nc(O)c3c2)CC1	728590257	YXIVBWKRTDFRQP-UHFFFAOYSA-N	405.436	-0.903	30	20	HBED	
N#Cc1cccc(CNC(=O)COC(=O)[C@@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)c1	746570617	RQVAJCDAYGJSJV-HZPDHXFCSA-N	419.459	-0.247	30	20	HBED	
Cn1c(N)c(C=NNc2ccc(S(=O)(=O)N3CCCCC3)cn2)c(=O)n(C)c1=O	749810892	XUPHJJNFODNAGU-UHFFFAOYSA-N	421.483	-0.318	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@H](C)C(=O)NC(=O)Nc2ccccc2F)CC1	761023802	KRLWCYXUIPMCRV-CYBMUJFWSA-N	411.459	-0.053	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCN/C(O)=C1\N=CC=CC1=O	765489155	LCIOWBPIUPOJAY-XCHVRBFASA-N	417.447	-0.132	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2ccccc2N2CCOCC2)c(=O)n(C)c1=O	771893311	YTFNPONFIIQFGD-UHFFFAOYSA-N	407.452	-0.767	30	20	HBED	
C#CCNc1nc(N[C@H](CO)c2cnn(C)c2)nc(N[C@H](CO)c2cnn(C)c2)n1	804576698	BPVAJSBNCMLHJX-HUUCEWRRSA-N	412.458	-0.325	30	20	HBED	
C#CCCCNC(=O)C(=O)N1CCN([C@H]2CCCN(c3cc(C)nn3C)C2=O)CC1	806909914	GXKSSYWVWXNBLO-KRWDZBQOSA-N	414.510	-0.102	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)NCc2cnn(C)n2)c1	807436311	CRQHAYUSJQNEEM-JCMHNJIXSA-N	419.467	-0.117	30	20	HBED	
C#CCN1CCC(C(=O)NC[C@@]2(O)CCN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C2)CC1	1040101417	YHGSNMQBWLGKHJ-WXUJMHNKSA-N	401.507	-0.165	30	20	HBED	
N#Cc1cn(CCC(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c(=O)nc1O	1540564174	IVEFSYOVLKLWJQ-UHFFFAOYSA-N	402.455	-0.633	30	20	HBED	
N=C(N)SCC(=O)N1CCO[C@]2(CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1779106292	ZURFDPLZDCMLMB-PFSNAFKKSA-N	413.500	-0.028	30	20	HBED	
O=C1CC[C@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)/C=N/N4CCCCC4)C[C@@H]32)CN1	1783628303	OVNOMKUJXIRKGP-JUOPUIBFSA-N	419.526	-0.036	30	20	HBED	
C=CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@H]3NC(=O)NC3=O)C[C@@H]21	1784501874	XXWPSDCRMULVJA-LXFSFDBISA-N	408.455	-0.845	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](S)C(C)C)C[C@@H]21	1788469517	NHEUGKLLXYJBJZ-GRYWWWGRSA-N	417.528	-0.015	30	20	HBED	
O=C(C#CC1(O)CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3cncn3)C[C@@H]21	1788631493	KTFKJSYRVFQCGS-BZSNNMDCSA-N	415.494	-0.044	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CN4CCOCC4)C[C@@H]32)c1	1789344075	JGQNJHPXZPFNKX-BQFCYCMXSA-N	401.467	-0.188	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COc1ccc(O)nn1	1800205211	VWBIOLYZTGRHPZ-ZUMXRPEOSA-N	406.439	-0.258	30	20	HBED	
O=C(O)C#CC(=O)N1CCC([C@@H]2CCCCN2C(=O)CN2CC(=O)NC2=O)CC1	1824971809	BPKOSTBZCIMKHG-AWEZNQCLSA-N	404.423	-0.754	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)n[nH]3)C2)C1	1829765315	UOXQZKUXKCKSLL-ZRHASKPBSA-N	419.438	-0.956	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)c4nc[nH]n4)C3)C2)cc1	1829902354	NOKNWUNBIDCQEJ-FQEVSTJZSA-N	410.434	-0.011	30	20	HBED	
O=C(C#Cc1ccc(Cl)cc1)N1CCO[C@@]2(COCCN(C(=O)C(O)O)C2)C1	1830464268	AGBQBJBIRYXCAA-IBGZPJMESA-N	408.838	-0.541	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCc3cn[nH]c3)C2)C1	1831387451	PUMPWBRWCYBGHG-JXFKEZNVSA-N	404.467	-0.163	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccn(C)c3=O)C2)C1	1831387670	RQCILOVFIPPEQQ-IERDGZPVSA-N	417.462	-0.506	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CCN3C(=O)C=CC3=O)CCO2)C1	1832025288	VLXSEQNOQIGQIK-UGSOOPFHSA-N	411.480	-0.924	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc3n(n1)CCNC3=O)CCO2	1834564580	CSSRVQLPXCMMOX-HXUWFJFHSA-N	415.450	-0.890	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)CCCNC)CCO2	1835657469	UFEIEUVRVVFIRY-HCZHMGAMSA-N	408.499	-0.699	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccn(C)n3)C2)C1	1839174084	FBTDDUFYLWXNQB-FQEVSTJZSA-N	420.466	-0.001	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)NC=O)C2)C1	1839175428	IYTVTDHOSHONSI-BEFAXECRSA-N	411.455	-0.913	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)CNC(=O)c1cc(C)on1)C2	1841054747	KWMKUSDQUHEDPA-WAYWQWQTSA-N	415.450	-0.225	30	20	HBED	
CN(C)C(=O)CN1CCN(C(=O)CN2CC[C@H](Oc3ccc(C#N)cn3)C2)CC1	428782976	HKGUPKWBSZDVQB-KRWDZBQOSA-N	400.483	-0.361	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@H]1CS(N)(=O)=O	482182142	SKWVNSQVFJYYPY-AAEUAGOBSA-N	400.482	-0.495	30	20	HBED	
COC(=O)CC[C@@H](NC(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1)C(=O)OC	482665595	RWVZTUNZEWLOLN-BXUZGUMPSA-N	411.436	-0.164	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC2(CC1)NC(=O)N(C)C2=O	485630585	VRJZAPLKXCXTIP-GFCCVEGCSA-N	419.463	-0.232	30	20	HBED	
C[C@H](O)C(=O)N1CCN(C(=O)C(=O)Nc2ccn(-c3cccc(F)c3C#N)n2)CC1	513532324	CLVXPGLROUIQOS-LBPRGKRZSA-N	414.397	-0.127	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CN2C(=O)NC3(C[C@@H](C)C[C@H](C)C3)C2=O)CC1	756978158	QPWXNZUHDKGCSU-HOTGVXAUSA-N	417.510	-0.373	30	20	HBED	
CCOC(=O)[C@@H]1CCC(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[C@H](C)C1	761266189	FEVUOAFSQMTEGI-GHMZBOCLSA-N	400.457	-0.282	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCC(=O)N[C@H](C)C(=O)N(C)C	767678148	VZFWBRVZOOBPQN-NEPJUHHUSA-N	410.452	-0.639	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)C1CN(C(=O)OC(C)(C)C)C1	794523616	PWJLSAWOTSXXJZ-UHFFFAOYSA-N	415.472	-0.395	30	20	HBED	
C=CCCn1cc(C(=O)N2CC[C@](O)(CNC(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C2)nn1	1040430221	XQJHBYUVGSKRBD-YJAOZQDMSA-N	401.467	-0.029	30	20	HBED	
COC(=O)CN(C)CCNC(=O)CC[C@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O	1320535641	IUAQKXFCZKPRJI-OAHLLOKOSA-N	401.423	-0.016	30	20	HBED	
CS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1505144859	MVLYOOZIVVVTED-ZIAGYGMSSA-N	407.500	-0.550	30	20	HBED	
Cc1cccc(-c2nnc(N3CCO[C@@H](C#N)C3)n2C[C@]2(O)CCS(=O)(=O)C2)n1	1612213044	YLVREYWIJFMKLF-KBXCAEBGSA-N	418.479	-0.073	30	20	HBED	
CCS(=O)(=O)NCCn1c(Cc2cccnc2)nnc1N1CCO[C@@H](C#N)C1	1696506286	OCIVULPAXFRANN-HNNXBMFYSA-N	405.484	-0.068	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1CC(C)(C)O	1741940583	LPLOCKJIYAVLQC-GXTWGEPZSA-N	411.532	-0.164	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2cnc(O)nc2O)C1	1778008161	BZFREBMCXCWCIJ-KZULUSFZSA-N	404.379	-0.897	30	20	HBED	
C=C1CC(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CNCP(=O)(O)O)[C@H]3C2)C1	1786789923	APWVUFYYJLWMSJ-QEJZJMRPSA-N	401.400	-0.343	30	20	HBED	
C=CC[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CNCP(=O)(O)O)[C@H]2C1	1786792924	JQIZHUQIVVSQCR-AJNGGQMLSA-N	403.416	-0.097	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CS(C)(=O)=O)C[C@@H]21	1789890581	UYIPJRACNTVVSK-KKUMJFAQSA-N	416.496	-0.480	30	20	HBED	
CC(=O)N(C)[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@H]1CCCCO1	1797811617	QNMQTICLMBUWPA-RQKLLQKRSA-N	424.498	-0.028	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1cc(F)ccc1[N+](=O)[O-])C2	1800778640	KUMUBMAZLBEGRJ-DBWKPXFBSA-N	419.365	-0.046	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)c2cccc(=O)n2O)[C@@H]1c1cccnc1	1804950911	LJDIELBJQCDNLJ-KUHUBIRLSA-N	410.386	-0.112	30	20	HBED	
CNC(=O)CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(C#N)cc3)C2)C1	1831276899	UTOMCRKQZKGOQF-FQEVSTJZSA-N	400.435	-0.236	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC(=O)NC3)C2)C1	1831387222	FFIMAAYZIAMKOE-QINHECLXSA-N	407.467	-0.993	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnc(C)cn3)CCO2)C1	1834078436	NLMRUSWHQYMVRT-UZLBHIALSA-N	402.451	-0.107	30	20	HBED	
N#CCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(=O)nc4sccn34)C2)C1	1834763643	QDMFBCLARHXKFX-SFHVURJKSA-N	417.447	-0.260	30	20	HBED	
CN1CCN(CC(=O)N2CCO[C@@]3(COCCN(C(=O)C4(C#N)CCC4)C3)C2)CC1	1836678004	NATSYRREOCCCRO-NRFANRHFSA-N	419.526	-0.616	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837440715	VEYATNHBZKIEJG-WJOMKEERSA-N	420.510	-0.047	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1)N1CCN(C)CC1	1839101886	VQWOEMNARNKXJY-LAUBAEHRSA-N	421.542	-0.372	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)C3(C(=O)OC)CC3)CCO2)C1	1839897976	YWJSXZNYCMFGPQ-YWZLYKJASA-N	424.494	-0.031	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1840170561	NVIYKSBPCSXJFH-FQEVSTJZSA-N	403.435	-0.829	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)C[C@H]3NC(=O)NC3=O)C2)C1	1840292008	RGIXMUMCQIHNGE-QRWLVFNGSA-N	420.466	-0.766	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](N)CCC(N)=O)C2)C1	1840292272	FWRSLLXNUCZEGR-JXFKEZNVSA-N	408.499	-0.771	30	20	HBED	
N/C(=N/CCC(=O)N[C@H]1CCS(=O)(=O)C1)N1CCN(c2ccc(F)cc2)CC1	303888514	LLWRKATXIXYEMQ-HNNXBMFYSA-N	411.503	-0.044	30	20	HBED	
CC(C)NS(=O)(=O)NCCNC(=O)[C@@H]1CCC(=O)N1Cc1cccc(C#N)c1	430476679	YHBIRTBEXHNLPB-INIZCTEOSA-N	407.496	-0.002	30	20	HBED	
N#Cc1ccc(F)c(CS(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c1	444036527	DFJBWXKPQKTDCH-HZPDHXFCSA-N	417.484	-0.385	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1=O	543118193	NOQPKXVKZZLNJK-UHFFFAOYSA-N	422.419	-0.074	30	20	HBED	
COCCNS(=O)(=O)c1cccc(CNC(=O)C(=O)N2CCC(C#N)CC2)c1	554418340	XBNFFEMNFJZOMV-UHFFFAOYSA-N	408.480	-0.010	30	20	HBED	
C[C@@H]1CCCCN1C(=O)CN1CCN(C(=O)C(=O)NC2CCN(CC#N)CC2)CC1	588125027	UDNCGJBLPZJQMW-QGZVFWFLSA-N	418.542	-0.364	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2csc(-c3ccccn3)n2)c(=O)n(C)c1=O	771898086	UCBYPCSTGMQSPE-UHFFFAOYSA-N	406.449	-0.085	30	20	HBED	
CC(C)C[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCCN1CCNC(=O)C1	781413449	UYKUPRFLZHZGGC-OAHLLOKOSA-N	421.523	-0.312	30	20	HBED	
COC[C@@H](CO)NC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1	797370898	CAUYGFOZCBTDBO-KCMXIOEKSA-N	412.468	-0.439	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C/N=C1/NS(=O)(=O)c2ccccc21	912613200	BDEWNIYZBNOICT-UHFFFAOYSA-N	401.452	-0.007	30	20	HBED	
CCN(C[C@H](C)C#N)C(=O)COC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	918813249	ANYRGEOBDSQXBX-CHWSQXEVSA-N	412.468	-0.297	30	20	HBED	
COc1ccccc1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N1CC(O)(CC#N)C1	1256346401	GMONSXGJAMVSLW-AWEZNQCLSA-N	409.464	-0.285	30	20	HBED	
CCN1CCN(C(=O)CNC(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	1306851787	JBMXSFXGPHSCCL-CQSZACIVSA-N	407.496	-0.495	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccccn2)c(=O)n1Cc1ccon1	1340509823	RJIBUQOXDYFSNN-UHFFFAOYSA-N	411.443	-0.393	30	20	HBED	
CC1(C)NC(=O)N(CCCNC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1=O	1347523177	MZZOSUCMGWPGCR-UHFFFAOYSA-N	421.479	-0.048	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CC[C@]2(C1)CN(C(=O)CN1CCOC1=O)CCO2	1779135370	ZNPDYEWXGPABPQ-LKQKOTCASA-N	404.423	-0.019	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@@H](C)S)C2	1779200510	IVLNEPUDFFYNID-CTWCOEIASA-N	403.501	-0.117	30	20	HBED	
O=C1CC(C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)/C=N/N2CCCCC2)C3)=NN1	1779309250	LSDLXVVFVYFFFI-JFVAUKISSA-N	418.498	-0.152	30	20	HBED	
NC(=O)c1ncccc1C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782011297	XNRKDFVKNDJUFN-JLTOFOAXSA-N	414.418	-0.604	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3nc[nH]c3[N+](=O)[O-])C[C@@H]21	1784482222	HMQPLJDLACWUTE-RFGFWPKPSA-N	405.411	-0.051	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N1CC[C@@]2(CN(C(=O)CC#N)CCO2)C1	1785608367	LCTCXQVIRQPPNC-ORAYPTAESA-N	423.470	-0.501	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3CC[C@@H]4CCC(=O)N4C3)[C@H]2C1	1789772409	RKGSMINMWUCGQZ-ALYAQQCSSA-N	417.462	-0.545	30	20	HBED	
C[C@@H](C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C(C)(C)NCCC#N)C[C@@H]21)n1cnnn1	1791685446	DKBUOJYDJLGTJX-VGWMRTNUSA-N	418.502	-0.504	30	20	HBED	
N#CC1(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CN2CCS(=O)(=O)CC2)CCC1	1793838013	WGSJLYSIBWZMLV-SCAQPMJSSA-N	424.523	-1.000	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCNC(=O)c1ccc[nH]1	1794033257	IYDXRAKGXOLZHV-OAFZBRQQSA-N	416.478	-0.238	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1ccc2ncnn2c1	1799081666	QCAIHVVCYAUQCS-DFYYWFRZSA-N	411.462	-0.100	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2)N(C)C(=O)OC(C)(C)C	1799140148	LTRBSGCHKKGTSP-VWPFQQQWSA-N	423.466	-0.081	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCC(=O)N1C)C2	1799304321	DPNRCDFJEXIOJK-KRXQYRFLSA-N	407.467	-0.294	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)n1cncn1	1801360216	SYEIQMSGHPEMEX-PNBKFKSVSA-N	405.455	-0.062	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812874484	WIMILYBJAQJMSM-KDOFPFPSSA-N	407.448	-0.390	30	20	HBED	
C[C@@H](S)C(=O)Nc1nc2c(s1)C[C@H](NC(=O)CN(CCO)CCO)CC2	1826027701	LCBXNAUXVOZVSF-GHMZBOCLSA-N	402.542	-0.340	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3cncnc3)C2)C1	1829763913	FSLBRYRJLKFUCZ-HZQHCPKGSA-N	415.450	-0.595	30	20	HBED	
Cn1nncc1C(=O)N1CCOC[C@]2(CN(C(=O)Cc3ccc(C#N)cc3)CCO2)C1	1829900988	UMICZSQDWSKPMF-NRFANRHFSA-N	424.461	-0.001	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C(C)=O)[nH]n3)C2)C1	1831390969	BINFPIXRSHDDOB-FOIQADDNSA-N	418.450	-0.279	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)ncn3)C2)C1	1831419646	PSNLYSCSTDACTQ-AUUYWEPGSA-N	406.439	-0.157	30	20	HBED	
Cn1cccc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)c1=O	1835338638	OCTZSFYBKNXMGV-HXUWFJFHSA-N	400.435	-0.241	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(O)n[nH]3)CCO2)C1	1835857178	OMDPLXVZIFMOGM-ACJLOTCBSA-N	409.443	-0.014	30	20	HBED	
C=CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1n[nH]c3c1CS(=O)(=O)C3)CCO2	1836260076	ROZFMCRMXRRWLK-SFHVURJKSA-N	424.479	-0.516	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C3=NNC(=O)C3)CCO2)C1	1837364258	WMJGEKOTMZOPSA-SCLBCKFNSA-N	409.443	-0.880	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN(C)C(=O)C(=O)O)CCO2)C1	1839704187	CAFIZYKRQBIBFZ-IFXJQAMLSA-N	411.455	-0.802	30	20	HBED	
C[C@@H](O)C(=O)N1CCO[C@@]2(COCCN(C(=O)COc3ccccc3C#N)C2)C1	1840029337	AWMAZDYFEGPLTB-FOIQADDNSA-N	403.435	-0.226	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC4(CCCN4C(=O)[C@@H](O)N4CCOCC4)C3)c2c1	1844297412	MIUBDMGOGJHRAM-LJQANCHMSA-N	424.461	-0.098	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(CC(=O)N(C)C)CC3)CC2)o1	29703833	KEVDMNXTOHRVQS-UHFFFAOYSA-N	403.487	-0.791	30	20	HBED	
C[C@@H](C#N)CN(C)S(=O)(=O)NCc1ccccc1S(=O)(=O)N(C)CCO	410155534	UPDTUAMWKNGMDR-ZDUSSCGKSA-N	404.514	-0.275	30	20	HBED	
Cc1cn(C)c(CC(=O)N2CCN(CC#N)CC2)c1C(=O)N1CCN(CC#N)CC1	426885229	ZKIHCYQMXFXMLC-UHFFFAOYSA-N	411.510	-0.175	30	20	HBED	
N#Cc1c(F)cccc1-n1ccc(NC(=O)C(=O)N2CCN3C(=O)NC(=O)[C@@H]3C2)n1	442022231	BAZROFXHSWMQHV-ZDUSSCGKSA-N	411.353	-0.416	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@@H]3CC[C@@H](C(N)=O)O3)CC2)cc1	470186271	AGRZJRVCORIIOL-HOCLYGCPSA-N	421.479	-0.393	30	20	HBED	
CC[C@@H](C)[C@@H]1CN(C(=O)Cn2cnc(C#N)n2)CCN1C(=O)Cn1cnc(C#N)n1	512597403	LWVWIPXCRSPHIB-KGLIPLIRSA-N	410.442	-0.601	30	20	HBED	
CN(C)CCOCCNC(=O)C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1	588779072	XRHAPRZQNNHUOV-UHFFFAOYSA-N	404.471	-0.233	30	20	HBED	
C#CCNC(=O)CN1CCN([C@H](C)C(=O)N(CCC)[C@@H]2CCS(=O)(=O)C2)CC1	728570552	DXWQACDLAVIOMH-IAGOWNOFSA-N	412.556	-0.832	30	20	HBED	
COc1cc(OCC(=O)[C@@H](C#N)C(=O)N2CCS(=O)(=O)CC2)ccc1[N+](=O)[O-]	732907539	ATOQGUSTZONEDV-GFCCVEGCSA-N	411.392	-0.052	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cc(C(N)=O)n(-c3ccccc3)n2)CC1	733364837	PTTYVEPMCPCARD-UHFFFAOYSA-N	408.462	-0.132	30	20	HBED	
COCCO[C@@H]1C[C@H](CO)CN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1	773653462	AKKJEKYMYXPPCU-UONOGXRCSA-N	411.480	-0.403	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)[C@@H]3CC(=O)N([C@H]4CCS(=O)(=O)C4)C3)CC2)cn1	801290794	IVILKHHDJPZNKB-PBHICJAKSA-N	417.491	-0.363	30	20	HBED	
C/N=C(/NCCC(=O)N1CCN(c2ncccn2)CC1)NCCN1CCOCC1	849073684	WKLDVXHYBMUGEU-UHFFFAOYSA-N	404.519	-0.988	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC4(CC3)NC(=O)NC4=O)CC2)o1	1253744681	WCWOGSPPXOCKMB-UHFFFAOYSA-N	401.427	-0.823	30	20	HBED	
COCCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C#N)cc1	1317911610	NHBTXDKXEZOJSV-AWEZNQCLSA-N	415.493	-0.501	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)COc3ccc(O)nn3)C2)C1	1782672369	ORFDOPLXITVOQF-IFXJQAMLSA-N	404.423	-0.571	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@]2(CCN(C(=O)CN(CCO)CCO)C2)C1	1783261378	IZLFUKNMQDPLHO-KRWDZBQOSA-N	405.442	-0.686	30	20	HBED	
COc1ccnc(C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)c1OC	1783565984	UBTNNUYQKRUJDS-IBGZPJMESA-N	403.391	-0.370	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCC#N)[C@H]2C1	1786704173	CAVPGEOWZOMSRK-LUKYLMHMSA-N	409.439	-0.235	30	20	HBED	
C[C@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(=O)n4[nH]cnc4n3)C[C@@H]21	1791259479	BRNZZPLGWRELGL-ZPFDUUQYSA-N	406.468	-0.671	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccn(CCOC)n1	1796593576	ZQOZNMHNFAEKDQ-CUSZFKRNSA-N	404.467	-0.229	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)N1CCN(C)CC1	1799181295	MICPBBXNFLWZMP-MTHXSQLBSA-N	408.543	-0.197	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1800532961	BFRFUVUSKUVTPM-ILNKXCFCSA-N	410.471	-0.370	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN(CCO)CCO	1801735854	FRLRJRZCRCSUDF-NYSWEBBMSA-N	409.531	-0.617	30	20	HBED	
N#CCC(=O)N1CC[C@@]2(C1)CN(C(=O)C(O)O)CCN2C(=O)OCc1ccccc1	1828523338	NAWTYZISMLGJOF-HXUWFJFHSA-N	416.434	-0.337	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CS(C)(=O)=O)C2)C1	1831406423	NTTKIPHOCRWLEO-SFHVURJKSA-N	418.512	-0.530	30	20	HBED	
N#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccn4c(O)nnc34)C2)C1	1835356971	DPHKDWCJMFJUHH-IBGZPJMESA-N	414.422	-0.191	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(C#N)cc3)C2)C1	1839164205	XMPHQNHJZQBTKV-QRWLVFNGSA-N	400.435	-0.237	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=C(\C)NC(C)=O)CCO2)C1	1839645188	AWGGMMWKNXADCR-JIFRPHPKSA-N	407.467	-0.479	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)N1CCN(S(=O)(=O)N(C)C[C@H](C)C#N)[C@H](C)C1	409542512	HGYRVWLJESKFCU-RBSFLKMASA-N	420.561	-0.335	30	20	HBED	
CC(C)CNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1C[C@H]1CCOC1	441929786	IUXDZLZPNKZTHU-CQSZACIVSA-N	415.519	-0.045	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(F)cc1C#N)C(=O)NC[C@H]1CCS(=O)(=O)C1	443069356	IZXNNCZRSVOTPG-WDEREUQCSA-N	403.457	-0.085	30	20	HBED	
CCS(=O)(=O)NCCS(=O)(=O)N1CCN(c2nccnc2C#N)C[C@H]1C	465504232	PRPDFTYPCMCYCW-GFCCVEGCSA-N	402.502	-0.872	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccnc2-c2cnn(C)c2)CC1	467232761	YQKSSIWYPMQEGO-UHFFFAOYSA-N	411.466	-0.133	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)N1CCC(NS(=O)(=O)NCC(F)(F)F)CC1	509266362	YVOAMWPAKYSICR-JTQLQIEISA-N	421.467	-0.084	30	20	HBED	
N#Cc1ccc(F)c(CS(=O)(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c1	534010336	MKUDWELIFYNKHW-UHFFFAOYSA-N	424.454	-0.470	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)C(=O)NCCOC[C@@H]3CCOC3)C2=O)cc1	588108395	JJONDXZARKKRFC-MSOLQXFVSA-N	414.462	-0.055	30	20	HBED	
N#CC1CN(C(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c2ccc3c(c2)OCCO3)C1	590482975	FGZIQACGZQRSSL-CYBMUJFWSA-N	408.436	-0.648	30	20	HBED	
CC(C)CNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1Cc1ccon1	765145866	OSSYKEPNOOYMNG-UHFFFAOYSA-N	412.475	-0.045	30	20	HBED	
COc1cc(C#N)ccc1S(=O)(=O)NC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	766979517	YLVCPXZMPOQUTO-XYPYXGAPSA-N	419.415	-0.466	30	20	HBED	
Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NS(=O)(=O)CC(C)(C)C#N	776142011	GDADWTIVKLQBOJ-UHFFFAOYSA-N	418.497	-0.345	30	20	HBED	
C#CCn1cc(CNC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cn1	788212256	NTNFZZVDAZRRBG-UHFFFAOYSA-N	401.448	-0.433	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)CC1	1321299890	WXMHJXDHOCCUFG-UHFFFAOYSA-N	422.507	-0.352	30	20	HBED	
C[C@H](Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1)N1CCOCC1	1692728886	RJEXUPGTIGTHHI-OWCLPIDISA-N	424.527	-0.370	30	20	HBED	
N#C[C@@H]1CN(c2nnc(-c3cccnc3)n2C[C@@]2(O)CCS(=O)(=O)C2)CCO1	1731189706	NCKFIXHXMQROIK-PBHICJAKSA-N	404.452	-0.382	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@@](C)(O)CC(=O)O)C[C@@H]21	1784481405	PLIGAFRCYBRNMC-TYNWYWJLSA-N	410.467	-0.380	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3nn[nH]c3C(F)(F)F)[C@H]2C1	1789360611	ZTBDQOOLCUXFSX-GUBZILKMSA-N	415.328	-0.495	30	20	HBED	
CS(=O)(=O)CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1ccc(C#N)cc1	1792555939	UIKXHHHINYRFJD-HGKCTWBKSA-N	405.476	-0.265	30	20	HBED	
CNC(=S)NCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C#N)c[nH]1)C2	1797759248	FSQDDOWHVDFFFJ-YWVIFJGQSA-N	404.496	-0.426	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1n[nH]cc1I)C2	1800453618	LUWCTEHXHKUWMN-BZBKMWRSSA-N	414.203	-0.149	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1800532960	BFRFUVUSKUVTPM-DXISRICJSA-N	410.471	-0.370	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnn(-c3cccnc3)c1)C2	1800773538	OFEPKHCUZUMXEN-CCWDJLKJSA-N	409.402	-0.442	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2)n1cnnn1	1801437657	TXNXNZDRUXKUAX-KMXMKJFTSA-N	421.458	-0.647	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnoc3C)C2)C1	1829764681	SKBLEGWJTFUZDZ-FBQMEGEOSA-N	418.450	-0.089	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CCOC[C@]2(C1)CN(C(=O)C1CC(O)C1)CCO2	1830584671	SYTQJRMUUZBPJX-IRZJEQJZSA-N	420.506	-0.088	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)NC(=O)CC)CCO2)C1	1831174565	FNNREBPCRZGPLI-YRNRMSPPSA-N	411.499	-0.051	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cccc(=O)n3C)C2)C1	1831391111	HBUCPYRERDPYPH-IIBYNOLFSA-N	417.462	-0.506	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)c3cncnc3)CCO2)C1	1834303584	MWWDIKVVGRWEKG-FQEVSTJZSA-N	416.482	-0.172	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)NC(C)=O)C2)C1	1837403941	WMHPTXUYUYRCPV-DKICVRJWSA-N	411.499	-0.460	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc4cccnc4n3)C2)C1	1840042464	WUBPXVUSLSKZBH-OAQYLSRUSA-N	424.413	-0.212	30	20	HBED	
CCS(=O)(=O)N1CCC([C@@H](C)N(C)S(=O)(=O)N2CCO[C@@H](C#N)C2)CC1	561727792	IJOMDYVLQVXUJO-HIFRSBDPSA-N	408.546	-0.162	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCc2nn(C)c3ccccc23)CC1	561868680	LEWRNUIJWSRPBT-UHFFFAOYSA-N	412.494	-0.322	30	20	HBED	
C=CCN(C(=O)CCNS(=O)(=O)c1cn(C)c(C)n1)[C@H]1CCS(=O)(=O)C1	588642440	JIUJUGFVHXPQIG-ZDUSSCGKSA-N	404.514	-0.401	30	20	HBED	
CS(=O)(=O)N1CCN(CCNC(=O)N2CCN(c3ccc(C#N)cn3)CC2)CC1	604537201	XUHQWKDDEKLKRM-UHFFFAOYSA-N	421.527	-0.638	30	20	HBED	
CS(=O)(=O)N1CCN(CC(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)CC1	610735038	JXXYPJNBHYBCNJ-UHFFFAOYSA-N	422.511	-0.351	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)N2CCC(C(=O)OCC)CC2)C1=O	726042899	ODZDCTMSVZFZCO-UHFFFAOYSA-N	409.395	-0.692	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2scnc2C)c(=O)n1CCOC	743725118	DVHSHCVFNAXWNZ-UHFFFAOYSA-N	408.505	-0.413	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cnc3c(Cl)c(C)nn3c2)CC1	766799171	GNQLWOMCFUDBED-UHFFFAOYSA-N	410.887	-0.253	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2ccc(-n3cncn3)c(F)c2)c(=O)n(C)c1=O	771898555	ZNNHGNRHXJRHRZ-UHFFFAOYSA-N	407.387	-0.884	30	20	HBED	
C#C[C@H](C)NC(=O)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1	784847821	AGXGBTQGFPPBDT-ZDUSSCGKSA-N	408.480	-0.150	30	20	HBED	
CC#CCS(=O)(=O)NC(=O)C1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1	810777344	AHVPANAKYFEMTR-UHFFFAOYSA-N	402.498	-0.401	30	20	HBED	
CS(=O)(=O)N1CCC(C(=O)N2CC[C@]3(CN(C(=O)C#CC4CC4)CCO3)C2)CC1	1778114976	PLTZOTOLPPUWBW-FQEVSTJZSA-N	423.535	-0.099	30	20	HBED	
Cn1cccc1C(=O)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC(=O)O)C2	1782616598	IQDHBZLKRQEGLY-FOIQADDNSA-N	401.419	-0.190	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc(OCCCO)cc1	1798545418	MPXHMFOEWYARDS-CWPLJXCYSA-N	416.430	-0.261	30	20	HBED	
CC(=O)Nc1cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)ccn1	1800778150	DIBFWGAYFDNMSR-ZSBFGKGUSA-N	400.391	-0.669	30	20	HBED	
CC[C@@H](O)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1830521791	WMCDBXMFDYHVCA-UTKZUKDTSA-N	408.495	-0.088	30	20	HBED	
CC(=O)N[C@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)C(C)(C)C	1831093108	DLWZPRJYXMYFTR-XLIONFOSSA-N	423.466	-0.918	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(O)ncn3)CCO2)C1	1831727975	XHJWHNMIAIJWSZ-KUHUBIRLSA-N	406.439	-0.157	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](O)NC(=O)OCC)CCO2	1837211851	VTUVIHBHFIJIRV-KHYOSLBOSA-N	413.471	-0.281	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cnnn3)C2)C1	1837305723	HQTKBEFFZDLWMD-APWZRJJASA-N	404.471	-0.102	30	20	HBED	
CN(C)C(=O)C(=O)N1CCOC[C@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837563304	VYQFXYBXEDYHDN-LKQKOTCASA-N	406.439	-0.757	30	20	HBED	
C[C@@H](Cn1cncn1)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1837639170	BUWYZVXPGWXIQY-OXJNMPFZSA-N	401.467	-0.216	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3C[C@H](O)CN3)CCO2)C1	1839079968	UDWFMHUXURNTEP-GRDNDAEWSA-N	403.426	-0.623	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN(C)C(=O)C(=O)O)C2)C1	1839846389	QMYRJGAXEWNDDZ-IFXJQAMLSA-N	411.455	-0.802	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(COCCN(C(=O)C[C@@H](NC)C(=O)O)C2)C1)C(F)(F)F	1839892257	BHLHIXBOEWISBF-WBMJQRKESA-N	423.388	-0.376	30	20	HBED	
CCc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cn1	1840041566	UWRKRSSWKCAEMR-HXUWFJFHSA-N	401.419	-0.198	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)COc3cccnn3)CCO2)C1	1840408363	TYCDZLZCLZJAHW-UZLBHIALSA-N	418.450	-0.650	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)COc4cccnn4)CCO3)C2)CC1	1840408942	GOAQJZYJTLMTOC-IBGZPJMESA-N	401.423	-0.384	30	20	HBED	
N#CC(C(=O)N1CCCC1)=c1sc(=Cc2cc(C#N)cs2)c(=O)n1CC(N)=O	531370696	IGROWGVPXQGYDP-UHFFFAOYSA-N	413.484	-0.546	30	20	HBED	
N#CC(C(=O)N1CCCC1)=c1sc(=Cc2ccccc2F)c(=O)n1CC(N)=O	608911453	GGUDBWCHEACKER-UHFFFAOYSA-N	400.435	-0.340	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)CC1	761036751	IQPNKNORVVSSAC-HZPDHXFCSA-N	422.507	-0.584	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)N2CCN(C(C)=O)CC2)c1	857836156	MDNTYNYMKKDGIE-AWEZNQCLSA-N	421.475	-0.166	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2c(C)nn(C)c2C)c(=O)n1CCOC	917356242	HYEGRFBSEBLYMH-UHFFFAOYSA-N	419.507	-0.828	30	20	HBED	
C[C@@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)C(=O)N(C)C	918986808	UGXXAONKFKYYRW-GFCCVEGCSA-N	410.452	-0.372	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(C(=O)CNc3ccc(C#N)cn3)CC2)CC1	1624388021	IJGMIZYXJDGTOL-UHFFFAOYSA-N	407.500	-0.998	30	20	HBED	
CC(C)(C#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CNCP(=O)(O)O)[C@H]2C1	1786788771	OPMKFUHWEVNCDN-AVGNSLFASA-N	402.388	-0.759	30	20	HBED	
CC(C)NC(=O)OC(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21	1789752492	DJRDUKRJFSTMAE-KKUMJFAQSA-N	423.466	-0.033	30	20	HBED	
Cn1nc2c(c1C(=O)N1CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C1)CCC2	1791077818	YNTKMGPYDJUDLL-NOLJZWGESA-N	400.435	-0.410	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)C#N)C2	1793309224	AWSZZBDYCTZSDZ-FQUUOJAGSA-N	400.501	-0.546	30	20	HBED	
COC(=O)NCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1(O)CCCCC1	1797785318	NLGGWSQEQQTQOJ-JLVBRIDZSA-N	407.467	-0.369	30	20	HBED	
O=C(C/N=C/c1ccco1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCCC1=O)C2	1797836993	GTDAFBWWWHLLMZ-NWSXDIEASA-N	402.451	-0.090	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2	1797941306	NCGRGXFRYOZGBE-ZPCIEXNKSA-N	402.451	-0.021	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc2cccnc2nc1O	1799922628	ZZVPEVWXIBNACV-FVCICTRLSA-N	410.386	-0.373	30	20	HBED	
C=CC[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(=O)n3[nH]cnc3n1)C2	1800490932	XMTVHGWBFCJMFT-JFILPPLUSA-N	400.439	-0.167	30	20	HBED	
CC(=O)NCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COc1ccccc1C#N	1801994512	OCQIEHMPVNDYNT-CWPLJXCYSA-N	400.435	-0.337	30	20	HBED	
CN1CCN(CC(=O)N2CC[C@@H](CNC(=O)C#CC(=O)O)[C@H]2c2cccnc2)CC1	1812878503	YALTWUDMMLVLBQ-LAUBAEHRSA-N	413.478	-0.577	30	20	HBED	
CN1CCN(CC(=O)N2CCOC[C@@]3(CN(C(=O)C#CC4CC4)CCO3)C2)CC1	1831213806	YMHNRWMAZJYLQJ-OAQYLSRUSA-N	404.511	-0.896	30	20	HBED	
CNC(=O)CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)ccc3F)C2)C1	1831276665	IZYMOYQQALEREZ-FQEVSTJZSA-N	418.425	-0.097	30	20	HBED	
CN[C@H](CC(=O)NC1CCN(C2CCN(C(=O)C3(C#N)CC3)CC2)CC1)C(=O)O	1834737661	ZBPSNLODGLNOGP-MRXNPFEDSA-N	405.499	-0.076	30	20	HBED	
C[C@@H](CS(C)(=O)=O)C(=O)N1CCOC[C@@]2(CN(C(=O)CCC#N)CCO2)C1	1835355116	UOCDLRLBKTZHQU-WMLDXEAASA-N	401.485	-0.573	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](N)CCC(N)=O)CCO2)C1	1835561190	YJWZVSQRSKMICS-FIKGOQFSSA-N	422.526	-0.196	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837445288	OHFBROHCZOCRAE-OYPNYCBZSA-N	409.487	-0.951	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@]2(CN(C(=O)c3nccnc3C(N)=O)CCO2)C1	1838325016	YMAQQFKCIYUPRG-IBGZPJMESA-N	416.438	-0.805	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)c4c[nH]c(=O)cn4)CCO3)C2)CCC1	1838644549	NIPOYCVKOXTNPO-IBGZPJMESA-N	401.423	-0.466	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)[C@@H](C)[C@H]1SC(=N)NC1=O)C2	1841054643	ZLXQGUPCWOFWAQ-NBQFXCCRSA-N	419.507	-0.149	30	20	HBED	
CC(=O)NCC(=O)NCC(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N	49979065	XUJUCDAROSRLOA-UHFFFAOYSA-N	415.429	-0.234	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)N1CCC(NS(=O)(=O)NCC(F)(F)F)CC1	410391320	UWWBZEKYQDEYMC-SNVBAGLBSA-N	421.467	-0.227	30	20	HBED	
Cc1ccc(S(=O)(=O)NCCNC(=O)C(=O)Nc2ccn(CCC#N)n2)s1	435748015	MDUQRZLQAJZZLU-UHFFFAOYSA-N	410.481	0.200	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)C1=O	440261516	YLBYOPPMPIPNOI-CQSZACIVSA-N	400.439	-0.798	30	20	HBED	
COC(=O)Cn1cc(CNC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)nn1	441901606	OLFSQRSNEXGVCD-UHFFFAOYSA-N	406.424	-0.740	30	20	HBED	
N#CCCn1ccc(NC(=O)C(=O)NC[C@@H](O)COc2ccc3c(c2)OCO3)n1	444501104	FRPFGZZBIGHTLV-GFCCVEGCSA-N	401.379	0.020	30	20	HBED	
COC(=O)[C@H]1[C@H](O)CCCN1C(=O)C(=O)Nc1nn(-c2ccc(C#N)cn2)cc1C	445199340	TVGCDUHAPMMCLD-UKRRQHHQSA-N	412.406	-0.089	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)[C@@H](C)NS(=O)(=O)c1cnn(C)c1	461740475	LYHSQZZXGSQLPY-GFCCVEGCSA-N	414.451	0.486	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cnn(CC(F)(F)F)c2)CC1	475707913	DTRAWEMFWLGAKW-UHFFFAOYSA-N	402.377	-0.170	30	20	HBED	
C=CCNC(=O)c1cccc(S(=O)(=O)N2CCC[C@H](CNS(N)(=O)=O)C2)c1	540479775	XZBKRRVBHWBKQC-CYBMUJFWSA-N	416.525	-0.204	30	20	HBED	
C=C(C)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1	549646111	IHDREBAREOARNI-UHFFFAOYSA-N	414.474	-0.575	30	20	HBED	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)c1	614447406	ISCUAUQDTASAAI-UHFFFAOYSA-N	419.467	-0.878	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CS[C@H](C)C(=O)Nc2cc(C)on2)CC1	728535596	ADHBMKVSFFMJNZ-CQSZACIVSA-N	407.496	-0.063	30	20	HBED	
Cn1c(N)c(C(=O)CN2CCN(C(=O)OC(C)(C)C)C[C@@H]2C#N)c(=O)n(C)c1=O	749653551	BCRODAMKQDYEDX-NSHDSACASA-N	406.443	-0.706	30	20	HBED	
Cc1c(C(=O)OCc2cc(O)n3ncc(C#N)c3n2)cnc2c1c(=O)n(C)c(=O)n2C	784314179	SNMZNIZDSIJLFK-UHFFFAOYSA-N	421.373	-0.082	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N[C@@H]3CCCN(O)C3=O)cc2)CC1	816754273	ABJVCWFEVXMDHP-MRXNPFEDSA-N	424.479	-0.351	30	20	HBED	
COCCN(CCC#N)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@H]1COCCO1	1301808964	JALGZUOAMWZWSL-CABCVRRESA-N	413.500	-0.038	30	20	HBED	
N#CCOc1ccccc1C(=O)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	1339282868	GYVVLRXQRXMESO-HNNXBMFYSA-N	420.491	-0.350	30	20	HBED	
C[C@H](CC(=O)N1CC(N2CCN(C)CC2)C1)/N=C1/NS(=O)(=O)c2ccccc21	1556427094	OPXOWHPIZMZILU-CQSZACIVSA-N	405.524	-0.038	30	20	HBED	
C[C@@H](C#N)CN(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CC(=O)N1CCOCC1	1760689247	UZJXOXXWYIAEJS-QWHCGFSZSA-N	413.504	-0.657	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CC[C@@]3(CN(C(=O)Cn4cnnn4)CCO3)C2)c1	1780168258	FRLDHUAUPQNFNO-LJQANCHMSA-N	411.422	-0.303	30	20	HBED	
CN1CCCn2nc(C(=O)N3CCO[C@@]4(CCN(C(=O)C#CC(=O)O)C4)C3)cc2C1	1783566656	XUSRYDFETARINY-HXUWFJFHSA-N	415.450	-0.750	30	20	HBED	
CCS(=O)(=O)CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(C#N)c[nH]3)C[C@@H]21	1784449182	OOKVOAVKFGEUBV-DZKIICNBSA-N	408.480	-0.086	30	20	HBED	
C[C@H](C(=O)N1CC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1)n1cnnn1	1784597432	BQMQGYDGDPTLRF-ZKWKGFFBSA-N	404.475	-0.464	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3Cc4ccccc4CN3)[C@H]2C1	1787415377	ODQKXHZDWWVTNN-VJANTYMQSA-N	411.458	-0.231	30	20	HBED	
CC(=O)NCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/O[C@H]3CCCCO3)[C@H]2C1	1788660981	SQHQHDQHBVMLFP-OUYIUSKNSA-N	410.471	-0.369	30	20	HBED	
CC(C)CNC(=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1796465133	LAPQPGJRIKOBHG-LVOLFEDOSA-N	424.498	-0.123	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](C)NC(=O)CC)CCO2)C1	1831174526	BXLQCSGXFXEAKP-JXXFODFXSA-N	409.483	-0.604	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C3=NN(C)C(=O)CC3)C2)C1	1831387484	QFQPBPWBYIAUIA-MGPUTAFESA-N	420.466	-0.911	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCCC3=O)C2)C1	1831391209	KCKQPRSMNDNYCH-JXFKEZNVSA-N	407.467	-0.897	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)c4cccc(=O)n4O)CCO3)C2)CC1	1833471830	QMFOAEASSIYFPO-LJQANCHMSA-N	402.407	-0.541	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3nnc(C)o3)CCO2)C1	1836021704	ISCXORWONXFVKS-AUUYWEPGSA-N	408.455	-0.032	30	20	HBED	
C=CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc3n(n1)CCCNC3=O)CCO2	1836780923	KKXZRZGTNWHPEB-FQEVSTJZSA-N	417.466	-0.337	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)c4n[nH]cc4[N+](=O)[O-])CCO3)C2)CC1	1837794682	XDIZLHIVMVOUKO-KRWDZBQOSA-N	404.383	-0.308	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnn4c3CCC4)CCO2)C1	1839530650	CFSFRKVTHFZTRL-HRAATJIYSA-N	416.478	-0.062	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cccn4c(O)nnc34)C2)C1	1840160026	UYGCIIMCURTQME-KPZWWZAWSA-N	421.479	-0.177	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CCNC(=S)NC)C2)C1	1840168799	SSMIAISQLDOSQT-IBGZPJMESA-N	410.540	-0.270	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@]2(COCCN(C(=O)C[C@H]3NC(=O)NC3=O)C2)C1	1840292006	RGIXMUMCQIHNGE-FOIQADDNSA-N	420.466	-0.766	30	20	HBED	
CC(C)(C)OC(=O)N1CC[C@@](O)(C(=O)N2CCCC23CN(C(=O)C#CC(=O)O)C3)C1	1846412540	NJYKQMNRIXKUPQ-FQEVSTJZSA-N	421.450	-0.350	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)/C=N/N1CCCCC1	1847783847	AJVOWFVYCMKMCM-GTGPXNHUSA-N	413.544	-0.012	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCC[C@@H](C(N)=O)C3)CC2)cc1	25173659	IYVFOYPRQWSOET-MRXNPFEDSA-N	419.507	-0.412	30	20	HBED	
CCNC(=O)CN1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	480135908	NBCQQXRIAOHBHZ-CQSZACIVSA-N	407.496	-0.495	30	20	HBED	
N#CCNC(=O)CNC(=O)C(=O)N1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21	509002662	ZZPFYPSEPRCIAZ-INIZCTEOSA-N	413.434	-0.451	30	20	HBED	
N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2CS(N)(=O)=O)cc1	509925645	NBYWHFCLQOZWHX-CYBMUJFWSA-N	400.482	-0.228	30	20	HBED	
C[C@@H](C(=O)N1CCOCC1)N1CCN(C(=O)CNC(=O)c2ccc(C#N)cc2)CC1	514411541	GMHXDZATQKFBRB-INIZCTEOSA-N	413.478	-0.320	30	20	HBED	
COCCN(C(=O)CN1CCO[C@@H](C#N)C1)c1c(O)nc(=O)n(CC(C)C)c1N	524669087	MUOTZACUVYLKNT-ZDUSSCGKSA-N	408.459	-0.609	30	20	HBED	
C[C@](C#N)(NC(=O)CN1CCN(CC(=O)N[C@](C)(C#N)C2CC2)CC(O)C1)C1CC1	535312367	COELKTYPRHJPMB-NHCUHLMSSA-N	416.526	-0.418	30	20	HBED	
CNC(=O)[C@H]1CCC[C@H]1NC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1	582870674	MEWXJYZKICQXNW-DZGCQCFKSA-N	401.471	-0.720	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)c1	728551792	PESWJHYTALAXJB-UHFFFAOYSA-N	418.519	-0.022	30	20	HBED	
CS(=O)(=O)CCOCCNC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	741618828	MBYJHDSOCNCSBF-UHFFFAOYSA-N	403.482	-0.330	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)c2cn(CC(N)=O)nn2)c1	742552705	UOTXXCFTOHIYGP-HKWRFOASSA-N	405.440	-0.172	30	20	HBED	
CN(C[C@H](O)CN1CCOCC1)C(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21	751431346	NZTXBPCXDHPCQV-HNNXBMFYSA-N	424.523	-0.343	30	20	HBED	
C#CCOc1ccc(F)cc1NC(=O)C(=O)NCCNS(=O)(=O)NC(C)C	760370003	ZYSFWKBOTHRQCK-UHFFFAOYSA-N	400.432	-0.275	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@H](C)C(=O)Nc2ccc3nc(O)[nH]c3c2)CC1	761038460	VJRXGMDSKACUDW-GFCCVEGCSA-N	406.468	-0.319	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCc1cc(=O)n(C)c(=O)n1C	767627684	AZYBDCJATDGSSK-LLVKDONJSA-N	406.420	-0.634	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC2CCN(C[C@@H]3CCCO3)CC2)CC1	787100673	CPEVVGBFWBNFRE-SFHVURJKSA-N	421.542	-0.808	30	20	HBED	
C#CCN1CCN(C(=O)[C@@H]2CC(=O)C[C@H](C)[C@H]2C(=O)N2CCN(CC#C)CC2)CC1	791128693	HOXKZBPFQLPQQH-CEWLAPEOSA-N	412.534	-0.227	30	20	HBED	
Cc1nc(C#N)c(N2CCC(C(=O)NCCS(=O)(=O)N3CCOCC3)CC2)o1	793302171	DMZQTNFZKNVJHJ-UHFFFAOYSA-N	411.484	-0.151	30	20	HBED	
C[C@@H]1C[C@@H]1Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1	1693591721	JZNXKMXSAQYNGQ-KBUPBQIOSA-N	410.500	-0.004	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](C)N3CCN(C)CC3)C2)C1	1781090764	XQQZUUCGOWLWCZ-UEXGIBASSA-N	406.527	-0.510	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)C#N)C2)[C@@H]1SC(=N)NC1=O	1796421829	GHTDLKHFHFHCRJ-WJTVCTBASA-N	407.496	-0.072	30	20	HBED	
CC(=O)N(C)[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1796454828	ACPPHBGAZOMPOM-RQKLLQKRSA-N	424.498	-0.028	30	20	HBED	
C[C@@H](NC=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1ccc(F)c(C#N)c1	1799326104	KYLDOXPVRJQYSK-ZSKVKKPNSA-N	402.426	-0.036	30	20	HBED	
N#Cc1ccccc1OCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CNC(=O)C1)C2	1801994574	SDSYXRKOYOCQPU-MFCZKXCZSA-N	412.446	-0.337	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC2(CCCN(C(=O)C[C@H]3NC(=O)NC3=O)C2)CC1	1806840689	GACDMVAOZSRRCP-LSDHHAIUSA-N	404.467	-0.146	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)CN2C(=O)C=CC2=O)[C@H]1c1cccnc1	1812882392	NIVUISAHJSQQMA-XOBRGWDASA-N	410.386	-0.900	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3noc(C)n3)C2)C1	1831387556	QPPSXDGSGZGNDS-KUHUBIRLSA-N	406.439	-0.585	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc(C)cn3)C2)C1	1831390931	AICWDHHOJGRXTL-OXQOHEQNSA-N	402.451	-0.107	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](O)[C@@H](C)CC)CCO2	1831499879	VQLIXZUHDXKPPZ-OLEMVAHZSA-N	423.510	-0.292	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cncn1C)CCO2	1834320735	DGSCATLNULGSPB-BBIZLLLXSA-N	417.466	-0.652	30	20	HBED	
Cc1cc2nnc(C(=O)N3CCOC[C@@]4(CN(C(=O)CC#N)CCO4)C3)c(C)n2n1	1834760450	NAPVQFNQKSQJQK-LJQANCHMSA-N	413.438	-0.275	30	20	HBED	
N#CCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc4c(c3)CCNCC4)C2)C1	1834767281	PABGLOLTMPQYEM-OAQYLSRUSA-N	413.478	-0.247	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCOC3)C2)C1	1835680784	LSGMDUJPRMXEDK-OXJNMPFZSA-N	408.499	-0.239	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](COC)NC(C)=O)CCO2	1837737352	SZQGZNXZDLRQFX-KNBMTAEXSA-N	411.499	-0.194	30	20	HBED	
CC(C)(C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)c1ccccn1	1840044119	LVWCNPFMJKFXKH-OAQYLSRUSA-N	415.446	-0.096	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccncc3=O)C2)C1	1840169464	GNUHGLWYEUTUOH-HXUWFJFHSA-N	402.451	-0.497	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H]3CCOC3)CCO2)C1	1840534379	HTJRWKBASOIHKF-OXJNMPFZSA-N	408.499	-0.239	30	20	HBED	
O=C1NC(=O)[C@@H](CC(=O)N2CCCC23CN(C(=O)C#CC2(O)CCCCC2)C3)N1	1841960438	YZJAHJQFDWMATG-CQSZACIVSA-N	402.451	-0.514	30	20	HBED	
CCOC(=O)C(NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)C(=O)OCC	25994372	PELBCDGIPRSABA-UHFFFAOYSA-N	411.436	-0.210	30	20	HBED	
Cc1c(C(=O)N(CCC#N)CCN2CCOCC2)cnc2c1c(=O)n(C)c(=O)n2C	438920373	PXQNNMJKVDVSKI-UHFFFAOYSA-N	414.466	-0.371	30	20	HBED	
N#Cc1ccc(N2CCC[C@H](N3CCN([C@H]4CS(=O)(=O)C[C@@H]4O)CC3)C2=O)cc1	492970080	ABQSHLQICZRQAI-FHWLQOOXSA-N	418.519	-0.171	30	20	HBED	
Cn1cc(N2CC[C@H](NC(=O)C(=O)N3CCN(c4ncccc4C#N)CC3)C2=O)cn1	504584086	GOBCXDPETRKQAZ-INIZCTEOSA-N	422.449	-0.743	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)N2CCN(c3nccn4cnnc34)[C@@H](C)C2)CC1	557732429	RKPBQURQZBQYIZ-HNNXBMFYSA-N	412.498	-0.072	30	20	HBED	
CCOCCCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2ccncc2)c1=O	603794360	BKHSUYJIWZYQRV-UHFFFAOYSA-N	416.503	-0.003	30	20	HBED	
N#CCc1ccc(OC[C@H](O)CN[C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)cc1	610988669	KUIZBPHJHJPCHQ-NZSAHSFTSA-N	409.508	-0.420	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2cnc3c(c2)c(C)nn3C)CC1	735923117	NCGMNMLQHBDKFD-UHFFFAOYSA-N	404.496	-0.277	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccnn2CC)c(=O)n1CC(=O)N(C)C	753789189	SKHLPSMYGXXPMP-UHFFFAOYSA-N	414.491	-0.980	30	20	HBED	
COc1cc(C)cc2c1OCCC2=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	771898149	VHYOXUBIZIXOEV-UHFFFAOYSA-N	408.436	-0.134	30	20	HBED	
N#CCn1cc(NC(=O)C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)cn1	781977837	KKSUAJWPUXQVJQ-KRWDZBQOSA-N	424.417	-0.002	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)N2CC(CC(N)=O)C2)cc1	797380882	OZLCREUIVQKRNH-LTGZKZEYSA-N	421.479	-0.228	30	20	HBED	
C#Cc1cc(F)c(NC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)c(F)c1	802555876	DDZATJGFCIGZIC-UHFFFAOYSA-N	414.434	-0.422	30	20	HBED	
C#CCN=c1nc(N(C)[C@H](C)C[S@@](C)=O)[nH]c(N(C)[C@H](C)C[S@](C)=O)n1	804612394	PZZIYLPYPAVFOJ-XEONKOHVSA-N	400.574	-0.255	30	20	HBED	
Cc1cc(N2CC[C@H](NC(=O)C(=O)NCCNc3ccc(C#N)cn3)C2=O)n(C)n1	807768836	PMLOBRATOZDINX-AWEZNQCLSA-N	410.438	-0.555	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2cccc(OCCOC)c2)c(=O)n1CCOC	917768199	DGRLVTJFMXPYEZ-UHFFFAOYSA-N	417.487	-0.170	30	20	HBED	
C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)CN1C(=O)C(=O)N(C)C1=O	1000564433	VNKIDVLYSDBNPP-DGTMBMJNSA-N	404.423	-0.754	30	20	HBED	
COC(=O)[C@@H]1CC[C@H](C(=O)OC)N(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1	1532906800	RSBGABFRMSPINZ-DGCLKSJQSA-N	423.447	-0.322	30	20	HBED	
CCS(=O)(=O)NCCn1c(Cc2ccncc2)nnc1N1CCO[C@H](C#N)C1	1729226785	ZBYYTVNCHGNHAG-OAHLLOKOSA-N	405.484	-0.068	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](O)N3CCOCC3)C2)C1)C(F)(F)F	1779097858	YUTURKJNFYUNMB-GOEBONIOSA-N	407.389	-0.415	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)C(=O)Nc3cccnc3)C2)C1	1779197748	IRBMHUBHRGTXRW-YWZLYKJASA-N	400.435	-0.112	30	20	HBED	
CCCC(=O)N[C@@H](C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC(=O)O)C2	1779519280	FCPDEFLHUXIJRT-BXTJHSDWSA-N	407.467	-0.107	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@H]2CNC(=O)C2)C1	1781772247	YYOACJHEHJLPDP-KTCUOGOSSA-N	418.494	-0.505	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3c[nH]c(=O)cn3)[C@H]2C1	1789296118	RMTZNZHWBRZXNW-SDADXPQNSA-N	404.467	-0.064	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CS(C)(=O)=O	1795360772	RRWPRSHJJWSHQF-YWVIFJGQSA-N	402.469	-0.870	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CN2CCNC2=N)c1	1795580486	VPEMKCOMYKUDPK-IZZQQSIFSA-N	410.478	-0.090	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(=O)n2[nH]nnc2n1	1796570946	OMDYWKPLTNXRQH-RVMXOQNASA-N	401.427	-0.345	30	20	HBED	
C#CCCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCN(C(C)=O)CC1	1797305727	FHUWWOSTCCFBMM-HATOLVCRSA-N	418.538	-0.066	30	20	HBED	
Cn1cc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C(C)(C)NCCC#N)C3)cn1	1801418679	JRKYJCKZMUSJQH-ALXJQNPVSA-N	402.499	-0.166	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H](CNC(=O)CNC(=N)N)[C@H]1c1cccnc1	1807054397	CYKSJXYEEUNFGO-VKRNSVOSSA-N	413.482	-0.571	30	20	HBED	
Cn1nc(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cc(C#N)c[nH]4)C3)C2)cc1O	1833406806	HKJNICRBIXIECM-LJQANCHMSA-N	414.422	-0.291	30	20	HBED	
Cn1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C(C)(C)NCCC#N)C3)C2)n1	1834245005	KOBNRAAZNUQVLD-HXUWFJFHSA-N	418.498	-0.228	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)C(=O)Nc4cccnc4)C3)C2)CC1	1835344458	FSESHAYZEMTTNE-HXUWFJFHSA-N	413.434	-0.220	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@@]3(CN(C(=O)CNC(=N)N)CCO3)C2)c1	1835574586	OLCPBORMPBNZPO-LJQANCHMSA-N	400.439	-0.889	30	20	HBED	
N#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CNC(=O)c1ccco1)CCO2	1836125558	YNLYXLXNZLADNY-LJQANCHMSA-N	404.423	-0.230	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CCOC[C@@]2(C1)CN(C(=O)c1ncon1)CCO2	1838317049	QYXVNPQIMJPNOR-IEWOBPEOSA-N	423.426	-0.331	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@H]4CCNC(=O)C4)C3)C2)c1	1838741793	BNDGMWOHNYBWHT-YWZLYKJASA-N	415.450	-0.517	30	20	HBED	
N#CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CC[C@H]3CCC(=O)N3C1)CCO2	1839082930	JUXJFTHGFXUQCP-FTRWYGJKSA-N	404.467	-0.243	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cnn4ccccc34)C2)C1	1840042908	VLRIOUMFJHZBMY-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H]3CCNC(=O)C3)CCO2)C1	1840227592	WCPUWDZHRXHOKK-GQIGUUNPSA-N	407.467	-0.993	30	20	HBED	
CCn1cc(C#N)c(=O)n(CC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1=O	10850309	PQJRBMXAARMBQR-UHFFFAOYSA-N	405.436	-0.209	30	20	HBED	
COC(=O)CN(CCN1CCOCC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N	443071651	NZSKJWQQLGDNBA-UHFFFAOYSA-N	412.424	-0.038	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)NC1CCN(S(=O)(=O)N2CCOCC2)CC1	443120209	UQSAXTSUHBQRMJ-UHFFFAOYSA-N	414.509	-0.122	30	20	HBED	
COC(=O)[C@@](C)(O)CNC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	485513391	DCIMVOJMZBWLKW-SFHVURJKSA-N	409.464	-0.001	30	20	HBED	
CN(C)C(=O)CN1CCC(NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1	521350506	XVBVCMXICQBRFG-UHFFFAOYSA-N	421.523	-0.152	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)N1CCC[C@H](CNS(=O)(=O)C2CC2)C1	565503692	AEFXSQWKFJBMAH-CQSZACIVSA-N	408.546	-0.113	30	20	HBED	
N#CCN1CCC(NC(=O)C(=O)N2CCN(CC(=O)Nc3ccccc3)CC2)CC1	588124739	IUSHPABFKKFOMB-UHFFFAOYSA-N	412.494	-0.127	30	20	HBED	
N#Cc1ccc2c(c1)N(C(=O)C(=O)Nc1ccn(CC(=O)N3CCOCC3)n1)CC2	589426986	GQIDETPCCJSMJZ-UHFFFAOYSA-N	408.418	0.141	30	20	HBED	
CNC(=O)C[C@@H]1S/C(=N/CCc2ccccn2)N(CC(=O)NCCOC)C1=O	726111857	DYEZBVRZBLPUPK-HOEZRSETSA-N	407.496	-0.177	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NCCS(=O)(=O)CC)cc1	737286268	DAJZRURQXCEWSL-UHFFFAOYSA-N	417.509	-0.018	30	20	HBED	
N#Cc1ccc(CNC(=O)COC(=O)[C@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)cc1	746570145	NQQTYOOAROIPOA-HOTGVXAUSA-N	419.459	-0.247	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])CC1	761022670	CHBGBFDMFMCANS-UHFFFAOYSA-N	411.440	-0.373	30	20	HBED	
COC(=O)CCN1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C[C@@H]1C	777825659	RCLOJXSBUPFHNA-ZDUSSCGKSA-N	408.480	-0.179	30	20	HBED	
CN1CCN(CCn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)CC1(C)C	1696884655	XCGBDZFFTCVYGZ-HOTGVXAUSA-N	416.530	-0.016	30	20	HBED	
CC[S@](=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1	1729244002	LEOZCAGPOYSHCT-IZEVZFMRSA-N	401.514	-0.322	30	20	HBED	
N#C[C@H]1CN(c2nnc(Cc3ccncc3)n2C[C@@]2(O)CCS(=O)(=O)C2)CCO1	1771537501	PEEBCYQYXWTNNR-YJBOKZPZSA-N	418.479	-0.458	30	20	HBED	
N#Cc1cccc(C(=O)N2CC[C@@]3(CN(C(=O)C[C@@H]4NC(=O)NC4=O)CCO3)C2)c1	1780593175	SDLVAMSKFRRNKS-MGPUTAFESA-N	411.418	-0.400	30	20	HBED	
C#CCCCCC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CN(CCO)CCO)C1	1781840673	JZRAZFRAYOXQGK-DENIHFKCSA-N	423.554	-0.020	30	20	HBED	
N#Cc1ccc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CC[C@@H](N)C(N)=O)C[C@@H]32)cc1	1789570703	MGLXYTWXWRFMPC-FJIDUMEYSA-N	413.478	-0.256	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1CCN(C)CC1)C2	1793342610	ULKWCQMUCFVJKP-FTEYMNFISA-N	406.527	-0.748	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=C\C(=O)NC1CC1	1797615706	CYDUJYBCMRPUOF-BBVDOIIUSA-N	419.478	-0.080	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cn3cc(F)ccc3n1)C2	1800777272	NVYKLFCUUBSFHS-KSPBDQMDSA-N	400.366	-0.235	30	20	HBED	
CS(=O)(=O)CCC(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812882716	QCYZHOQHBMXEGF-RDTXWAMCSA-N	407.448	-0.390	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@@H](CNC(=O)CNC(N)=O)[C@H]1c1cccnc1	1814222259	MLPHBTAJQIEKAW-YLRDJVGTSA-N	414.466	-0.386	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccccc3=O)C2)C1	1831394043	SXSNNMICWPMODG-UTKZUKDTSA-N	417.462	-0.657	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](S)C(C)C)CCO2	1831499994	ZEGBXHLRKMWCHV-SIIHOXLZSA-N	401.529	-0.078	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cn(C)nc3C)CCO2)C1	1831867312	IDLCDOCZJYFDKM-OXQOHEQNSA-N	404.467	-0.163	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc[nH]3)C2)C1	1835673090	WARCSLPVXUDGAD-LJQANCHMSA-N	404.471	-0.238	30	20	HBED	
C=C(C(=O)N1CCOC[C@@]2(CN(C(=O)C[C@@H](NC)C(=O)O)CCO2)C1)C(F)(F)F	1835763128	GKODOUTVTOTRII-MLGOLLRUSA-N	423.388	-0.376	30	20	HBED	
Nc1ccccc1/C=C/C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1835781142	LPQSXOMPKWFMFA-LYSGITKLSA-N	413.430	-0.174	30	20	HBED	
COC(OC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)ON=C(C)C)CCO2	1839222595	SKZPUKBYSYMBAA-KDOFPFPSSA-N	401.460	-0.137	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](O)C(=O)N1CCO[C@]2(COCCN(C(=O)CC#N)C2)C1	1839385552	ASAVIHOJAAARFK-KSSFIOAISA-N	412.443	-0.800	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN(C)C(=O)C(=O)O)C2)C1	1839846388	QMYRJGAXEWNDDZ-AUUYWEPGSA-N	411.455	-0.802	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)COc3ccc(O)nn3)C2)C1	1840164099	XXXLDZQZLRIRRJ-YVEFUNNKSA-N	412.468	-0.664	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CCOC3)CCO2)C1	1840534381	HTJRWKBASOIHKF-UZLBHIALSA-N	408.499	-0.239	30	20	HBED	
COc1ccc(F)c(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1	1840686354	HXJHXJFQTNVWBT-HXUWFJFHSA-N	420.393	-0.008	30	20	HBED	
CC(C)(C)OC(=O)N1CCOC[C@H]1C(=O)N1CCCC12CN(C(=O)C#CC(=O)O)C2	1843347621	QYZLJYALUJHTMS-AWEZNQCLSA-N	421.450	-0.086	30	20	HBED	
C=CCN(C(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C)[C@H]1CCS(=O)(=O)C1	57238259	RFNJRABLNSEPRV-LBPRGKRZSA-N	409.468	-0.975	30	20	HBED	
COCCN(CC(=O)N1CCC[C@H](C(N)=O)C1)S(=O)(=O)c1ccc(C#N)cc1	471298637	RMCHIFDOSHXAFS-HNNXBMFYSA-N	408.480	-0.081	30	20	HBED	
CCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2cccs2)c1=O	480129535	ZLAZWGBLSQCDPX-UHFFFAOYSA-N	418.544	-0.057	30	20	HBED	
N#C[C@@H]1CN(C(=O)C(=O)Nc2ccccc2OCC(=O)N2CCOCC2)CCO1	484215070	XNPBZNILXMXUTB-CQSZACIVSA-N	402.407	-0.386	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)CC1	491261717	ZESYEFPKDLMBMU-UHFFFAOYSA-N	414.466	-0.738	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)nc1	499422246	PESDYPLTHJFEND-UHFFFAOYSA-N	414.447	-0.112	30	20	HBED	
CCCNS(=O)(=O)c1ccc(NC(=O)C(=O)NCCn2cnc(C#N)n2)cc1	508304834	JDBYNFYAQUQQRM-UHFFFAOYSA-N	405.440	-0.407	30	20	HBED	
N#Cc1ccc(CS(=O)(=O)CC(=O)NCCNS(=O)(=O)c2cccnc2)cc1	532990880	QFQLFDPPIZYZQI-UHFFFAOYSA-N	422.488	-0.037	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@@H](S(N)(=O)=O)C1	536360988	TXIGKDFFNKMUNU-BXUZGUMPSA-N	400.482	-0.495	30	20	HBED	
COc1ncc(NC(=O)C(=O)N2CCN(c3cccc(C#N)n3)CC2)cc1C(N)=O	544863913	IMYBYKAJNOWGHC-UHFFFAOYSA-N	409.406	-0.257	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC2CCN(C3CCCC3)CC2)CC1	550509633	HGNWFRUIVMGCLN-UHFFFAOYSA-N	405.543	-0.044	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(F)c(S(=O)(=O)N(C)C)c2)C1=O	553080123	TWYDSOXRMQLQDC-UHFFFAOYSA-N	412.399	-0.009	30	20	HBED	
C=CCN(CC=C)C(=O)C(=O)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1	556181550	ZDRWLDMVKRGCAB-UHFFFAOYSA-N	421.523	-0.150	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)NC)sc(=Cc2ccc(OCC(=O)OC)cc2)c1=O	584132895	BVEJITFLNXSEDD-UHFFFAOYSA-N	413.455	-0.103	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccc(N3CCO[C@@H](C)C3)nc2)C1=O	623210177	HQQSGUAFBNZDLF-ZDUSSCGKSA-N	401.423	-0.100	30	20	HBED	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21	742530190	ODFUCECTVYNYCI-WCQYABFASA-N	422.463	-0.606	30	20	HBED	
CNC(=O)[C@@H](C#N)C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	766262479	WVLAQALIMTYAHC-HNNXBMFYSA-N	424.454	-0.106	30	20	HBED	
C#CCN(C)CCCNS(=O)(=O)c1ccc(OC)c([C@@]2(C)NC(=O)NC2=O)c1	815082596	ASDKHANRQASLAL-GOSISDBHSA-N	408.480	-0.017	30	20	HBED	
N#C[C@@H]1CN(c2nnc(C(=O)N3CCCC3)n2CC2(C(N)=O)CCOCC2)CCO1	1698491101	RAZLXGCSUZZPDN-CQSZACIVSA-N	417.470	-0.475	30	20	HBED	
CCN1CCN(CCCn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)CC1	1767158038	XGHIRYIMKVBNRC-IRXDYDNUSA-N	416.530	-0.014	30	20	HBED	
O=C1C[C@H](C(=O)N2CCO[C@]3(CCN(C(=O)/C=N/O[C@H]4CCCCO4)C3)C2)CCN1	1779104538	BEFXVICVSHZAQA-NBZZIJTRSA-N	422.482	-0.129	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)c3nn[nH]c3C(F)(F)F)C2)C1	1780365066	DIBMXLSRLYRPCB-AWEZNQCLSA-N	401.301	-0.645	30	20	HBED	
C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3O)C[C@@H]21	1790793053	UBASLYNUQJJCKK-KSWRQPAISA-N	421.494	-0.173	30	20	HBED	
C=C(C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](O)N3CCOCC3)C[C@@H]21)C(F)(F)F	1790883291	XBEBHCFFYKKTBO-RZLSGREXSA-N	421.416	-0.265	30	20	HBED	
Cn1c(=O)c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)nc2ccccc21	1796999217	SRWWITHOSCTCGG-IVWMJMPLSA-N	424.413	-0.775	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCn1cncn1	1801262560	JGNLAHAIZYIXBA-JLVBRIDZSA-N	405.455	-0.233	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2)n1cncn1	1801357735	VHKGEXLXYLAHSV-HNUIMRNDSA-N	403.487	-0.100	30	20	HBED	
N#CC1(C(=O)NC[C@H]2CCN(C(=O)CN(CCO)CCO)[C@H]2c2cccnc2)CC1	1806858538	MFJBBWKVCHQADI-MJGOQNOKSA-N	415.494	-0.322	30	20	HBED	
CNc1nsnc1C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835339282	KINRACBXLZRWTE-KRWDZBQOSA-N	406.468	-0.046	30	20	HBED	
CN[C@H](CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](S)C(C)C)C2)C1)C(=O)O	1835752115	OLYBFBLWNVRGLE-XUWXXGDYSA-N	417.528	-0.540	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3cccn3)CCO2)C1	1836165987	PTRZYLISSIMLCC-FQEVSTJZSA-N	418.498	-0.379	30	20	HBED	
C[C@H](CN)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1	1837489470	IGNVYPWDHLKUOF-UTKZUKDTSA-N	407.511	-0.264	30	20	HBED	
N#CC1(C(=O)N2CCC(OC3CCN(C(=O)CC[C@H](N)C(N)=O)CC3)CC2)CC1	1837790758	GDIDOTLXFFVKRO-INIZCTEOSA-N	405.499	-0.118	30	20	HBED	
COc1ccsc1C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1838299172	FFTCGPPAAYFDBT-SFHVURJKSA-N	408.432	-0.085	30	20	HBED	
Cc1ncccc1CCC(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840040869	CAXQLCXTHZCWCI-NRFANRHFSA-N	415.446	-0.133	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840816058	NKAXKBOYGSTMSH-QUCCMNQESA-N	423.466	-0.248	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)N1CC2(CCCN2C(=O)C#CC(=O)O)C1	1846195410	NOSONLWMSHKFFH-KBPBESRZSA-N	421.450	-0.352	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NCc2cccc(CN3CCC[C@@H](C(N)=O)C3)c2)CCO1	410124128	SBQZTDLUVSEZSX-MSOLQXFVSA-N	421.523	-0.057	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)[C@H](C)NS(=O)(=O)c1cnn(C)c1	461740476	LYHSQZZXGSQLPY-LBPRGKRZSA-N	414.451	0.486	30	20	HBED	
CN(CCCNC(=O)CN(c1ccc(C#N)cc1)S(C)(=O)=O)S(C)(=O)=O	475759230	LAOKSVUNBVBJFI-UHFFFAOYSA-N	402.498	-0.278	30	20	HBED	
CN(C)C(=O)CCN1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1	532128419	RMYFQXWMPRWGCT-UHFFFAOYSA-N	421.523	-0.199	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)CC1	575630639	QAWVAMSGFPTBBJ-UHFFFAOYSA-N	422.449	-0.476	30	20	HBED	
N#Cc1ncn(-c2ccccc2NC(=O)C(=O)N2CCN(c3nc(N)ns3)CC2)n1	582211232	BRRAAYFADVQKRU-UHFFFAOYSA-N	424.450	-0.140	30	20	HBED	
C[C@@H](CNC(=O)C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1)S(C)(=O)=O	588630585	BXPHMFVXFZXPPN-NSHDSACASA-N	409.468	-0.378	30	20	HBED	
Cc1cc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CC(N)=O)c2=O)ccc1F	609220972	ZMIYSMMCETXLMP-UHFFFAOYSA-N	402.451	-0.130	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)NCC[S@](C)=O)c1	737295752	AEKQDSADQZUXFP-ZNSPVMPMSA-N	414.509	-0.067	30	20	HBED	
COCCNC(=O)Cn1cc(NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)cn1	741634523	JWEUKABODRGQPE-UHFFFAOYSA-N	420.451	-0.677	30	20	HBED	
Cn1cc(S(=O)(=O)NCC(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)cn1	757587831	BHGJHKQYHWSYKC-DGCLKSJQSA-N	412.472	-0.426	30	20	HBED	
CN(C)S(=O)(=O)CCCS(=O)(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C#N	774915267	ZXMUXXSPTOWBBB-QWHCGFSZSA-N	424.545	-0.054	30	20	HBED	
CCCC[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCCS(=O)(=O)NC	784706816	KDFKBFOAKIUDGM-CYBMUJFWSA-N	416.525	-0.051	30	20	HBED	
C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C(=O)NCC(=O)O)cc1	917930961	OCCNCILZPLCMOH-ZDUSSCGKSA-N	416.477	-0.135	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)N2CCNC(=O)C2)c1	918286784	MFDHBKOFWLAPNM-ZHZULCJRSA-N	407.452	-0.604	30	20	HBED	
CN(C)C(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1552731989	OUCAKIOSKLXHRS-DZGCQCFKSA-N	421.527	-0.555	30	20	HBED	
Cc1cc2nnc(C(=O)N3CC[C@@]4(CN(C(=O)C#CC(=O)O)CCO4)C3)c(C)n2n1	1777784814	PGWFQJVCRXIJHX-LJQANCHMSA-N	412.406	-0.727	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(CCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1778848956	WEUBELXAVHNMHT-LJQANCHMSA-N	418.502	-0.569	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(C1)CN(C(=O)[C@H](CC)NC(N)=O)CCO2	1781268496	QTYKFDBQZWDNTD-IFXJQAMLSA-N	410.471	-0.227	30	20	HBED	
Cn1cccc(C(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)C#CC(=O)O)C2)c1=O	1782010807	FQSPPHISPZJXOI-FOIQADDNSA-N	401.419	-0.399	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@]2(CN(C(=O)CN3CC(=O)NC3=O)CCO2)C1	1783190097	VFPLMHXMFRMOHK-INIZCTEOSA-N	400.382	-0.421	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCSCC1	1792464572	OROVOVYKYRVADJ-ALXJQNPVSA-N	423.583	-0.093	30	20	HBED	
O=C(O)C#CC(=O)NC[C@H]1CCN(C(=O)c2nc3ncccn3n2)[C@@H]1c1cccnc1	1812878199	VNGYLZTXTYAYAK-RHSMWYFYSA-N	419.401	-0.073	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(=O)c3ccco3)C2)C1	1831387430	PJJKVSZBSINCDK-YWZLYKJASA-N	404.419	-0.043	30	20	HBED	
CN1CCN(C2(C(=O)N3CCOC[C@]4(CN(C(=O)CC#N)CCO4)C3)CC2)CC1	1834765869	LLHNIDODSWRNIE-IBGZPJMESA-N	405.499	-0.864	30	20	HBED	
C=C(C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCNC3=N)CCO2)C1)C(F)(F)F	1835640546	XRCVHQWQQTXCQV-MRXNPFEDSA-N	419.404	-0.599	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnc(N)s3)CCO2)C1	1835840890	YPCNZOYGUFJCOX-SCLBCKFNSA-N	408.480	-0.166	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3cncn3)CCO2)C1	1836136017	IVIIMERUSKHOKR-HNAYVOBHSA-N	407.471	-0.692	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838736061	HLUUNAKHAMAAHT-LIRRHRJNSA-N	418.454	-0.597	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc([N+](=O)[O-])o3)C2)C1	1840040802	YPWRDNUZOAZUSX-QGZVFWFLSA-N	407.335	-0.654	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CCNC(=O)C1)CCO2	1840227029	CNKCBTZIELDHRW-LAUBAEHRSA-N	423.510	-0.048	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)Nc2ccc(CNS(C)(=O)=O)cc2)C1=O	440252318	DTIYPWSCAXDZEJ-HNNXBMFYSA-N	408.480	-0.080	30	20	HBED	
CS(=O)(=O)N1CCN(C(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)CC1	460595426	FOHLJBPLSQBDJZ-UHFFFAOYSA-N	403.424	-0.819	30	20	HBED	
CNS(=O)(=O)c1cccc(S(=O)(=O)N(CCC#N)CCN2CCOCC2)c1	500062347	WUMIKEUXQBTTDG-UHFFFAOYSA-N	416.525	-0.169	30	20	HBED	
CCC(CC)(NC(=O)C1CN(CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)C1)C(N)=O	513265577	GMDDEGPLIFEWEH-KRWDZBQOSA-N	420.558	-0.229	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)CC1	535343451	DXVMASJQSQILHI-UHFFFAOYSA-N	422.507	-0.217	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CCN(CC(F)(F)F)C2)CC1	552256171	SERYDQCLHUNJOP-ZDUSSCGKSA-N	405.421	-0.814	30	20	HBED	
CN1C(=O)CN(C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1=O	556818199	JZDLLPZSUNMUEU-UHFFFAOYSA-N	404.448	-0.214	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@H](C)[C@H]3CN(C)CCO3)CC2)c1C#N	589138906	KLZBDXBBBKDYMB-GDBMZVCRSA-N	403.487	-0.916	30	20	HBED	
C#CCN1CCN(C(=O)CN2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)CC1	748810007	PBWCRFBFPFSNGW-UHFFFAOYSA-N	423.539	-0.235	30	20	HBED	
C#CCOc1ccc(NC(=O)C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1	755317216	RAQNUEZCNDXCOD-UHFFFAOYSA-N	414.462	-0.360	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@H](NC(=O)C(=O)Nc2cccc(C(N)=O)n2)C1	755538877	WFEREKFLCDLXIU-CMPLNLGQSA-N	402.411	-0.006	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCc1nc(N)nc(N(C)C)n1	767627573	NZNLSCVIOOHPIP-JTQLQIEISA-N	405.440	-0.198	30	20	HBED	
Cc1nn(-c2cncc3nnnn23)c(C)c1CC(=O)NS(=O)(=O)CC(C)(C)C#N	776144810	VWFCSSCYLSTWFI-UHFFFAOYSA-N	417.455	-0.140	30	20	HBED	
C#CCn1ccc(CN(CCOC)C(=O)CCNS(=O)(=O)c2cn(C)c(C)n2)n1	790105386	YCIUQFHWAFLGJS-UHFFFAOYSA-N	422.511	-0.098	30	20	HBED	
C#CCN(CC#N)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	799201760	ZWRBNDOQAPSUAM-UHFFFAOYSA-N	405.436	-0.114	30	20	HBED	
C#Cc1cc(F)c(NC(=O)C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)c(F)c1	802563841	KJNZPIITAALFRZ-UHFFFAOYSA-N	420.416	-0.112	30	20	HBED	
Cc1nn(CCN(C)C)c(C)c1S(=O)(=O)NCCN/C(O)=C1\N=CC=CC1=O	1116660674	YDLNAWWPIDTIJI-BMRADRMJSA-N	410.500	-0.134	30	20	HBED	
N#Cc1ccc([C@H](O)CN2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1	1253441676	GIFMADSFEXIQQW-QZTJIDSGSA-N	406.508	-0.487	30	20	HBED	
CCCNC(=O)CN1CCC(NC(=O)NCCN/C(O)=C2\N=CC=CC2=O)CC1	1318518410	WKDIHTFYWVRIGB-ISLYRVAYSA-N	406.487	-0.197	30	20	HBED	
CC(=O)N1CCN(CCn2c(-c3cnccn3)nnc2N2CCO[C@@H](C#N)C2)CC1	1541005782	YOIIDHFRESCNPA-INIZCTEOSA-N	411.470	-0.372	30	20	HBED	
CS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(C#N)CC1	1731009526	KYHLIBNXLAQGDP-CYBMUJFWSA-N	401.514	-0.035	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(CCN(C(=O)Cn3ccncc3=O)C2)C1	1782667192	XHOMZWFHQJBMEB-HXUWFJFHSA-N	418.450	-0.417	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)CSCC(=O)O)C2)C1	1783951526	CANULMSBXMCYHS-DDKKJVIOSA-N	411.480	-0.508	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC[C@H]4CO[C@@H](CNC(=O)[C@@H](N)CN)[C@H]4C3)c2c1	1787426900	OIRLJTUVAZDIRC-QEWYBTABSA-N	411.466	-0.686	30	20	HBED	
C=CCSCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(=O)n3[nH]cnc3n1)C2	1793819827	ADPKNSFQMISRCG-DRXBFXEBSA-N	418.479	-0.460	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnc(N(C)C)o1	1794599371	MHSWWUGIBBCXQK-IDZYNVOGSA-N	417.466	-0.198	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)Cn3cncn3)c2c1	1795853807	NHTAPIVPNNBEIM-ZSBFGKGUSA-N	420.433	-0.071	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)N1CCN(C)CC1	1799181920	XAJBVHRTACOWRK-FKSLSLAPSA-N	406.527	-0.750	30	20	HBED	
CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800774216	SUPFJNBOMWJEOW-UMPJEAMMSA-N	421.450	-0.327	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1829762788	RIVQIVBVQOBOCJ-LHFJYWTJSA-N	401.463	-0.285	30	20	HBED	
C=C(C(=O)N1CCOC[C@@]2(CN(C(=O)CNC(=O)N(C)C)CCO2)C1)C(F)(F)F	1830048937	QOOGSRONQPFUIS-MRXNPFEDSA-N	422.404	-0.168	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cccc(S(C)(=O)=O)c1)CCO2	1830183491	ACMIOQJKTLPVGG-LJQANCHMSA-N	406.460	-0.207	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCc3cncnc3)C2)C1	1831394067	VLQHFPMCCUTRQB-UTKZUKDTSA-N	416.478	-0.096	30	20	HBED	
O=C1CC[C@H](C(=O)N2CCOC[C@@]3(CN(C(=O)C#Cc4ccccc4)CCO3)C2)N1	1835098930	UVQBIEIQYHJQBB-XMSQKQJNSA-N	411.458	-0.227	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCC(=O)N1)CCO2	1835114440	HDPAWYIKOADSID-JXFKEZNVSA-N	409.483	-0.296	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CNc3ccccc31)CCO2	1835721334	FHCDNUOSNZAOCG-HRAATJIYSA-N	413.430	-0.260	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CNC(=O)C(F)(F)F)CCO2	1840203553	HTEFYVXHMJCNMB-QGZVFWFLSA-N	419.400	-0.075	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CCO2)C1	1840608320	RYUJEWRLFDQEHJ-HYZGJNHZSA-N	408.495	-0.092	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)C1CCN(C(=O)OCC)CC1)CCO2	1840817852	XBTWLVWRWSGRTG-FQEVSTJZSA-N	407.467	-0.056	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)NCCNS(=O)(=O)Cc3ccon3)CC2)nc1	428282331	VVQFUEWWJYVJAR-UHFFFAOYSA-N	419.467	-0.108	30	20	HBED	
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CCN(CC(=O)Nc2cc(C)on2)CC1	430414393	MPBCBAMNFWLGIE-YJBOKZPZSA-N	419.482	0.163	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)N(C)CCOc1ccc(S(N)(=O)=O)cc1	431641224	URKBVCOQSJVXEQ-UHFFFAOYSA-N	420.513	-0.249	30	20	HBED	
COC(=O)CN(CC#N)CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	471160660	HKMLIKONSDCBTQ-UHFFFAOYSA-N	412.443	-0.343	30	20	HBED	
N#CCc1ccc(C(=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1	533957443	GFFNKVRLSVGCSG-KRWDZBQOSA-N	404.492	-0.186	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)N1CCN(c3cnccc3C#N)CC1)c(=O)n2C	553356004	QAIGMIXWSCYGJX-UHFFFAOYSA-N	408.422	-0.951	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccsc2Cl)c(=O)n1CC(N)=O	571227396	SXZDBMSKJHVAFH-UHFFFAOYSA-N	408.892	-0.085	30	20	HBED	
C=CCNC(=O)c1ccccc1NC(=O)CNS(=O)(=O)c1c[nH]c(C(N)=O)c1	746111764	NCVQGSKGAWYBLO-UHFFFAOYSA-N	405.436	-0.054	30	20	HBED	
Cn1cc(S(=O)(=O)NCC(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)cn1	757587830	BHGJHKQYHWSYKC-AAEUAGOBSA-N	412.472	-0.426	30	20	HBED	
Cn1cc(C=c2sc(=C(C#N)C(=O)N3CCCC3)n(Cc3ccon3)c2=O)cn1	765146733	WLDANVUBLAFRAL-UHFFFAOYSA-N	410.459	-0.195	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN(C(=O)[C@H]2CCCN2C)CC1)c1cc[nH]n1	772392024	YFVRSJVBGDAOLN-OAHLLOKOSA-N	420.470	-0.542	30	20	HBED	
N#Cc1c(F)cccc1S(=O)(=O)NC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1	781593983	WLQMRFJAGQGMEL-YIKOMLBNSA-N	407.379	-0.335	30	20	HBED	
CC(C)C[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N(C)CCS(N)(=O)=O	1153996659	NGJMLSZWCPYMOO-CYBMUJFWSA-N	416.525	-0.113	30	20	HBED	
Nc1n[nH]c(CCC(=O)N2CCO[C@]3(CCN(C(=O)/C=N/N4CCCCC4)C3)C2)n1	1779020033	WLDMIVVLSARJSR-CIPMJJFUSA-N	418.502	-0.379	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cn3ncccc3n1)C2	1782010237	IOCBBKONPXRPSS-FOIQADDNSA-N	411.418	-0.055	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CCC(=O)N1CCCC1)C2	1782010870	IRSBNLZWQGNVNO-IIBYNOLFSA-N	419.478	-0.009	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@@H]21	1783533020	KJNGNBCGWIEOKH-VYYGPKEYSA-N	403.479	-0.283	30	20	HBED	
CS(=O)(=O)c1cncc(C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)c1	1783557773	QNJJRWJOCIAGTN-SFHVURJKSA-N	421.431	-0.983	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3CNC(=O)C3)[C@H]2C1	1790860287	UFELCTHQTGHODN-VGWMRTNUSA-N	407.467	-0.388	30	20	HBED	
C[C@@H](Nc1cccnc1)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1	1791075902	BCBCSPFABQSHHA-OHFALNGGSA-N	400.435	-0.050	30	20	HBED	
Cc1nc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/N2CCCCC2)C3)no1	1794058752	NGWLDNYEZAFHOP-VCENASEYSA-N	404.471	-0.018	30	20	HBED	
O=C(O)C#CC(=O)Nc1cc([C@@H]2CCCCN2C(=O)CN2C(=O)CNC2=O)[nH]n1	1822196546	BASIYSQACVINPV-NSHDSACASA-N	402.367	-0.958	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc([N+](=O)[O-])o1)CCO2	1829490165	ROMYBOFKFFWVQV-QGZVFWFLSA-N	407.335	-0.654	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCC(=O)NCCC)C2)C1	1831387360	GGRNTKPGKIECAH-UTKZUKDTSA-N	423.510	-0.213	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cncn3)C2)C1	1831406842	HZBAWZJFKQUMOJ-IBGZPJMESA-N	407.471	-0.283	30	20	HBED	
Cn1ccc(=O)cc1C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835345498	MTZCNCDWXYCIOT-FQEVSTJZSA-N	400.435	-0.241	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cnnn3)C2)C1	1837305725	HQTKBEFFZDLWMD-QFBILLFUSA-N	404.471	-0.102	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3nc(C)no3)C2)C1	1837397856	WWAFVMILPBQHIY-YWZLYKJASA-N	422.482	-0.050	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCO[C@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1839163433	HJWHTVNHJPXFKA-INSONKCGSA-N	406.439	-0.711	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccnn3)C2)C1	1839174541	IMZBNSPPKPBNMG-LJQANCHMSA-N	421.454	-0.756	30	20	HBED	
COC(=O)[C@@H]1CC[C@@H](C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)C1	1840039755	GZPCRGOKHHUJEB-SXGZJXTBSA-N	422.434	-0.880	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3ccc(F)nc3)C2)C1	1840040970	IPUJFMJHFMEUKZ-HXUWFJFHSA-N	419.409	-0.302	30	20	HBED	
COc1cc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)ccn1	1840042313	NIEXNPXIHAZDHB-IBGZPJMESA-N	403.391	-0.752	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@@H]2CCNC(=O)C2)CCO3)c1	1840232353	UXQFSHZFIPNPFK-QRWLVFNGSA-N	415.450	-0.517	30	20	HBED	
C=C[C@@H](CO)NC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	426856161	KAGIUOYDISMAIS-WCQYABFASA-N	413.452	-0.967	30	20	HBED	
COC(=O)CN(CC#N)CC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1	438079471	MUKWGAXSLZTZPD-UHFFFAOYSA-N	405.430	-0.093	30	20	HBED	
CC#CCNC(=O)C(=O)Nc1cc(S(=O)(=O)N2CCN(C)CC2)ccc1OC	440613614	MYFLDQQMQHTUEC-UHFFFAOYSA-N	408.480	-0.291	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NCCC(=O)N1CCN(C)CC1	460603390	FMHFYSOWOHNLFX-UHFFFAOYSA-N	424.465	-0.334	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)COCC(=O)NCc3cccnc3)CC2)c1C#N	472266843	WXIGWNBYPQNMPV-UHFFFAOYSA-N	411.466	-0.023	30	20	HBED	
Cc1ccc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CC(N)=O)c2=O)cc1F	520970345	CVLLMMZDJDXHFH-UHFFFAOYSA-N	402.451	-0.130	30	20	HBED	
CN1CCN(CCCCNC(=O)C(=O)N2CCN(c3cccc(C#N)n3)CC2)CC1	550780268	GGUUMICRRBYQGQ-UHFFFAOYSA-N	413.526	-0.254	30	20	HBED	
C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)N1C(=O)CCC1=O	575143685	VVXJHCQDFNSLSR-CYBMUJFWSA-N	404.448	-0.071	30	20	HBED	
C[C@H](C(=O)Nc1ccccc1C#N)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	603847478	ZJXCBRJVGVRDOW-MRXNPFEDSA-N	420.539	-0.005	30	20	HBED	
CC(C)(CNC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)NS(C)(=O)=O	609455373	CTFSAOPQLBNQIE-UHFFFAOYSA-N	402.498	-0.064	30	20	HBED	
CCOC(=O)CON=C(C(=O)NC[C@@H]1CCC[C@@]12NC(=O)N(C)C2=O)c1cc[nH]n1	772351155	YQLHPUKYEMURAH-BBATYDOGSA-N	420.426	-0.470	30	20	HBED	
N#Cc1cccc(N2CCN(C(=O)C(=O)NCc3ccc(-n4cncn4)nc3)CC2)n1	787258929	YSQJMHCEJPBJHF-UHFFFAOYSA-N	417.433	-0.106	30	20	HBED	
COCCNC(=O)[C@@H]1CC[C@@H](C)N(C(=O)C(=O)NCCNc2ncccc2C#N)C1	787755471	MFCFTOYXCZOSBG-GDBMZVCRSA-N	416.482	-0.129	30	20	HBED	
CCNC(=O)CN1CCCN(C(=O)C(=NOCC(=O)OCC)c2cc[nH]n2)CC1	789952467	DQPOJOSVYBSBHT-UHFFFAOYSA-N	408.459	-0.636	30	20	HBED	
COCCOc1ccc(CNC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)nn1	820124865	JVDAWCISHJBONQ-UHFFFAOYSA-N	405.436	-0.143	30	20	HBED	
O=C(CCN/C(O)=C1\N=CC=CC1=O)NCCS(=O)(=O)N1CCSCC1	1323101939	RZWATPOPNDWUTO-CCEZHUSRSA-N	402.498	-0.602	30	20	HBED	
CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C#N	1478404237	QKKLAGNEANJMKW-QNWHQSFQSA-N	402.473	-0.143	30	20	HBED	
CC(=O)NCc1ccc(S(=O)(=O)NCC(=O)N2CC[C@](O)(CC#N)C2)s1	1638968251	LZTHKEARVBJGPO-OAHLLOKOSA-N	400.482	-0.460	30	20	HBED	
C[C@H](CC(=O)N1CC[C@H](CS(N)(=O)=O)C1)/N=C1/NS(=O)(=O)c2ccccc21	1645992061	YALHLXQRILKXMR-NEPJUHHUSA-N	414.509	-0.359	30	20	HBED	
C[C@H](CC#N)N(C)S(=O)(=O)N1CCN(S(=O)(=O)N=S(C)(C)=O)CC1	1661973907	UIMDZKVEODSGJW-LLVKDONJSA-N	401.536	-0.945	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@]2(CN(C(=O)CCc3nc(N)n[nH]3)CCO2)C1	1781395442	AYMFRTQMFPNWIF-ACJLOTCBSA-N	407.475	-0.050	30	20	HBED	
CS(=O)(=O)CCC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782017760	LEQRESVGWCKMIN-CXAGYDPISA-N	400.453	-0.977	30	20	HBED	
CN(CC(=O)N1CC[C@@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1)C(=O)C(=O)O	1782748285	RAMYFOMYNCUOKA-SVRLSDIQSA-N	420.422	-0.929	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@@]2(CN(C(=O)CN(C)C(=O)C(=O)O)CCO2)C1	1783199667	MIIPZGQUQNDOEA-MRXNPFEDSA-N	403.382	-0.429	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cccc(=O)n3O)[C@H]2C1	1785625723	CUNPAUJIPMQTCA-AESZEHBQSA-N	403.435	-0.283	30	20	HBED	
COCCOCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C(C)(C)NCCC#N)C[C@@H]21	1786639388	WFUQVQUFBNLSJM-ULQDDVLXSA-N	410.515	-0.089	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CC[C@@H](N)C(N)=O)[C@H]2C1	1786890934	OJKZNWBAKHXZPT-GVRJEKJASA-N	411.503	-0.640	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/N3CCCCC3)[C@H]2C1	1788601365	AIOMKZONLZGNKC-VZTHYTPZSA-N	422.530	-0.115	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCC#N)C[C@@H]21	1788703579	LIXBVEHAMQZQTL-JKQORVJESA-N	414.466	-0.122	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)S)[C@H]2C1	1791260057	GJSXJQTWSSSFQB-QMVSFRDZSA-N	407.558	-0.388	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](O)[C@H](C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CC#N)C1	1795085442	HJTDTNZQMRVVCP-LBKYZSNHSA-N	422.482	-0.283	30	20	HBED	
N#CC1(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CN2C(=O)CSC2=S)C3)CC1	1795413877	WGDGTVHDDIFQNB-GNXNZQSNSA-N	408.505	-0.260	30	20	HBED	
CCNC(=S)NCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797743876	DAGZAYXGUHPTNV-HTNTUIDQSA-N	424.571	-0.468	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CN(C)C(=O)C(=O)O)C2	1800111226	ZJUFFCMBOXAVEY-BTTYYORXSA-N	409.439	-0.323	30	20	HBED	
CN(C)C(=O)NCC(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812872584	FVHIIDBCYLHYBJ-KDOFPFPSSA-N	401.423	-0.553	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCCC[C@@H]1c1cc(NC(=O)CN2CC(=O)NC2=O)n[nH]1	1815664350	SPRLNXIBHRIAPQ-GXTWGEPZSA-N	416.438	-0.008	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@]2(COCCN(C(=O)COC(=O)C(F)(F)F)C2)C1	1831216011	DTLOROSKPYWMJV-QGZVFWFLSA-N	418.368	-0.038	30	20	HBED	
Cn1ccc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)C(C)(C)NCCC#N)CCO3)n1	1835673261	ZMPQMRHBNDPHTJ-HXUWFJFHSA-N	418.498	-0.228	30	20	HBED	
CCn1nc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cc1C	1838152749	QSRBZIRHFRGFCH-LJQANCHMSA-N	404.423	-0.631	30	20	HBED	
CC(=O)NCC(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)S)CCO2)C1	1840157205	HVTRGZRDWOVJMX-UGSOOPFHSA-N	401.529	-0.077	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CC2(CCCN2C(=O)CN2C(=O)CNC2=O)C1	1841847784	ITOODFXQYBXIEJ-UGNSCYDZSA-N	407.427	-0.729	30	20	HBED	
O=C([C@@H](O)N1CCOCC1)N1CC2(CCCN2C(=O)/C=N/O[C@H]2CCCCO2)C1	1844301262	BRKDHAQVAQEPRU-QWSZEGLUSA-N	410.471	-0.631	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCCC12CN(C(=O)c1nccnc1C(N)=O)C2	1845188564	GTAQLMYXDXVTQT-UHFFFAOYSA-N	401.423	-0.098	30	20	HBED	
C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(S(=O)(=O)N3CCO[C@H](C#N)C3)CC2)C1	409538320	PIVZMWPLOMRXDR-IXDOHACOSA-N	413.544	-0.422	30	20	HBED	
C=CCN(CCc1ccco1)C(=O)C(=O)Nc1ccn(CC(=O)N2CCOCC2)n1	441853737	HXUTWSLZLBHKFD-UHFFFAOYSA-N	415.450	0.531	30	20	HBED	
C[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)S(N)(=O)=O	507704608	RZACZUBLONZCSX-GFCCVEGCSA-N	414.509	-0.248	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)NCCN(C1CC1)S(=O)(=O)N(C)[C@H](C)CC#N	509364342	ILDMFBNVXUFESS-UONOGXRCSA-N	420.561	-0.002	30	20	HBED	
CCn1nccc1C=c1sc(=C(C#N)C(=O)NC2CCCC2)n(CC(N)=O)c1=O	533579442	HCWJYIDUZRGLGM-UHFFFAOYSA-N	414.491	-0.827	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cc(OC)cc(C)n2)c(=O)n1CC(N)=O	540695481	SUXXKYHYWLVVQZ-UHFFFAOYSA-N	415.475	-0.864	30	20	HBED	
C=CCNC(=O)CNC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	540756664	WRYRHFIPBIIHDK-UHFFFAOYSA-N	411.440	-0.087	30	20	HBED	
C[C@H](CNC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1)CN1CCN(C)CC1	551484060	BBZMIHYAYAXHMR-QGZVFWFLSA-N	413.526	-0.398	30	20	HBED	
C[C@@H](NC(=O)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1cccc(C#N)c1	587688144	DNCBAXAANYNVFA-MRXNPFEDSA-N	413.478	-0.262	30	20	HBED	
CN(C(=O)COC(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(C)(C)C#N	749864711	MPMLKUAJTIRECY-UHFFFAOYSA-N	424.479	-0.030	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCS(=O)(=O)C3(CCCCC3)C2)c1=O	754011080	PWRJIQNQQNAMSM-UHFFFAOYSA-N	424.523	-0.066	30	20	HBED	
CS(=O)(=O)c1cccc(S(=O)(=O)NCC(=O)N2CCSC[C@H]2C#N)c1	1466486889	UILQHEAIPBECNP-LLVKDONJSA-N	403.507	-0.164	30	20	HBED	
N#C[C@@]1(F)CCN(c2nnc([C@H]3CCC(=O)N3)n2CC2(C(N)=O)CCOCC2)C1	1505316925	YYHAHJFBKPZNCP-XIKOKIGWSA-N	405.434	-0.047	30	20	HBED	
Cc1cc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCO[C@@H](C#N)C2)n(C)n1	1511658788	UTYLZODEAIDIGB-JSGCOSHPSA-N	408.488	-0.293	30	20	HBED	
CO[C@H](C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1	1554602497	NWNWLZUVKOSFQO-MCIONIFRSA-N	414.488	-0.625	30	20	HBED	
C[C@@H]1OCC[C@]1(O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1	1726766919	RRCDPTMSCSPAJN-WSMBLCCSSA-N	411.484	-0.551	30	20	HBED	
COCCN1C[C@@H](Cn2c(-c3cnccn3)nnc2N2CCO[C@H](C#N)C2)CC1=O	1749862643	JEMWHJSLXFEQFW-LSDHHAIUSA-N	412.454	-0.041	30	20	HBED	
O=C1C[C@@H](C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC4(O)CCCCC4)C3)C2)CN1	1779066904	JQUVAXHQXJYFEL-IIBYNOLFSA-N	403.479	-0.349	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1nc[nH]c1[N+](=O)[O-])C2	1782010317	MTHPYPXSFGITLK-PIGZYNQJSA-N	405.367	-0.467	30	20	HBED	
COc1ccc(C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)c(O)c1OC	1783562528	AMVQYVWWSNUYHQ-HXUWFJFHSA-N	418.402	-0.059	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCOC3=O)[C@H]2C1	1784280046	KJIWRJPENYMJJC-VGWMRTNUSA-N	409.483	-0.009	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)CCS(C)(=O)=O)C2)C1	1784745693	PIVNPCXOFDRSTF-KDOFPFPSSA-N	402.513	-0.176	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cn3cc([N+](=O)[O-])cn3)[C@H]2C1	1785214394	SKTJFRYTIARDEA-OHFALNGGSA-N	419.438	-0.191	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCO[C@@]2(CCN(C(=O)COc3ccccc3C#N)C2)C1	1785379800	UNAHMAKRQSLKRD-FOIQADDNSA-N	400.435	-0.099	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCc1ccc(O)nn1)C2	1793346296	JCVKLGLXKPVIFT-BKEDOTJMSA-N	402.451	-0.257	30	20	HBED	
CS(=O)(=O)N1CCC(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CCC#N)C3)CC1	1797137750	DMHAHRDEDPENOO-SCAQPMJSSA-N	412.512	-0.449	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nccnc1C(N)=O	1798354280	DTXSJFVVXGTPOV-NWJSVONSSA-N	407.496	-0.267	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)[C@@H]3CNC(=O)C3)C4)c2c1	1799885345	CMIRAESUOGXYDT-FLTUCWPJSA-N	422.445	-0.226	30	20	HBED	
N#CC1(C(=O)N2CC[C@H](CNC(=O)CN3C(=O)CNC3=O)[C@H]2c2cccnc2)CC1	1804092024	RWILAINFRXACNT-RHSMWYFYSA-N	410.434	-0.057	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3c(C)noc3N)C2)C1	1831393181	JQDFEAQECYMRCU-AUUYWEPGSA-N	406.439	-0.326	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CSc3nc[nH]n3)C2)C1	1831402703	PJQBIXBRYKTIOI-KDOFPFPSSA-N	423.495	-0.609	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@]2(CN(C(=O)CC#N)CCO2)C1)[C@@H]1SC(=N)NC1=O	1834761272	ZSXUDEVRYYJGFD-BNLOLNQZSA-N	409.468	-0.841	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCC(=O)N3)C2)C1	1835673923	BINRJOYFLDTTRG-QRWLVFNGSA-N	421.498	-0.997	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(COCCN(C(=O)c3nc[nH]n3)C2)C1	1837441820	HCLUEYNNVCDOKK-VMHWHBCQSA-N	405.459	-0.654	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)Cn4cnnn4)C3)C2)c1	1838906194	XUTJCCBSRJLPPM-IBGZPJMESA-N	411.422	-0.685	30	20	HBED	
CN(C)c1cncc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840041142	UIAZBFHNBKICPO-HXUWFJFHSA-N	416.434	-0.694	30	20	HBED	
Cc1nc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)sc1C	1840043355	SZFPVKCVOMUPCC-SFHVURJKSA-N	407.448	-0.082	30	20	HBED	
Cc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c(O)c1	1840044452	XTDOPCFQOPSELU-FQEVSTJZSA-N	402.403	-0.141	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)c3ccco3)C2)C1	1840159513	GNFYYFQRDBUHFF-FZKQIMNGSA-N	411.480	-0.216	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCCn1ccnc1)CCO2	1840385553	OLICUQBVPQDGRL-LJQANCHMSA-N	404.423	-0.792	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)Nc2ccc(OC)c(OCC(N)=O)c2)C1=O	440266730	MPYHHFFKZASENS-CYBMUJFWSA-N	404.423	-0.257	30	20	HBED	
CCN(CCNC(=O)CN=c1ccc(C#N)c[nH]1)C(=O)CN=c1ccc(C#N)c[nH]1	444357558	OYHWOBIROFFDGZ-UHFFFAOYSA-N	406.450	-0.448	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN[C@@H](CO)[C@H]2CCCO2)CC1	447901617	CKYFEJLPESUGSL-DLBZAZTESA-N	422.507	-0.479	30	20	HBED	
N#Cc1cc(F)c(S(=O)(=O)NCCC(=O)N[C@@H]2CCS(=O)(=O)C2)c(F)c1	467154239	FGIWFHVNCISZSG-SNVBAGLBSA-N	407.420	-0.192	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CSC[C@@H]2C(=O)N2CCSCC2)C1=O	484287397	FGRUGEYMUPQQRD-LLVKDONJSA-N	412.493	-0.560	30	20	HBED	
CN(CCNS(=O)(=O)c1cncc(C#N)c1)S(=O)(=O)c1cncc(C#N)c1	557532043	VLOPJXYVKSTLFM-UHFFFAOYSA-N	406.449	-0.181	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(=O)NCC#N)CC2)cc1OC	561469525	DZEXSIBGUBGHSU-UHFFFAOYSA-N	424.479	-0.140	30	20	HBED	
C=CCSCCNC(=O)C(=O)N1CCN(c2cc(N3CCOCC3)ncn2)CC1	574659698	QMCSHSHMDVIUED-UHFFFAOYSA-N	420.539	-0.003	30	20	HBED	
CNC(=O)c1cc(Oc2cccc(NC(=O)C(=O)NCC(=O)NCC#N)c2)ccn1	576256807	ZIWSYSHICOTQBV-UHFFFAOYSA-N	410.390	-0.072	30	20	HBED	
CCN1CCN(CC(=O)OCC(=O)Nc2c(C#N)cnn2-c2ccccc2)C(=O)C1=O	726997930	VFZIFQXOUXHPGP-UHFFFAOYSA-N	424.417	-0.084	30	20	HBED	
C#CCN(CC)C(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	760144348	CCXZSTMTNYATTL-CQSZACIVSA-N	409.464	-0.148	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)Nc2cccc(C(=O)N(C)C)c2)CC1	761035672	BVICUMVRQNDOGQ-UHFFFAOYSA-N	407.496	-0.588	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)CC1	761036753	IQPNKNORVVSSAC-JKSUJKDBSA-N	422.507	-0.584	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cc(C(=O)O)c(C)nc1C	776725709	FDTPDLRTMAHMJR-UHFFFAOYSA-N	409.424	-0.503	30	20	HBED	
C#Cc1cccc(NC(=O)CNC(=O)C(=O)Nc2cnn(CCN3CCOCC3)c2)c1	783464300	QACXBMWHMQNYDA-UHFFFAOYSA-N	424.461	-0.110	30	20	HBED	
CCCC[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCC(=O)NCC(=O)OC	818989249	JRIBHYYICIIGNB-CYBMUJFWSA-N	424.479	-0.311	30	20	HBED	
COCCNC(=O)CN1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(C#N)cc3)C2)CC1	1116073124	HPQGCCWTJNWUOW-QGZVFWFLSA-N	413.478	-0.182	30	20	HBED	
C[C@@H](CC(=O)N1CCC(S(N)(=O)=O)CC1)/N=C1/NS(=O)(=O)c2ccccc21	1116736257	OBEHMVMHBXCNBX-NSHDSACASA-N	414.509	-0.217	30	20	HBED	
COC(=O)[C@@H]1CN(C)CCN(C(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)C1	1162060183	OWOTWBKFCPNSIN-DZGCQCFKSA-N	408.480	-0.212	30	20	HBED	
N#Cc1ccc([C@H](C(N)=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1	1319382992	CQADKERCJFOXMR-FUHWJXTLSA-N	419.507	-0.994	30	20	HBED	
O=C(N=C1NS(=O)(=O)c2ccccc21)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1	1337587420	DXLCZFNPUGYASM-QWRGUYRKSA-N	411.461	-0.713	30	20	HBED	
N#Cc1ncn(CC(=O)N2CCN(CCNS(=O)(=O)c3ccccc3)CC2)n1	1633506308	WRTDYIDZKXFHNR-UHFFFAOYSA-N	403.468	-0.728	30	20	HBED	
N#Cc1c[nH]c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1=O	1656660038	BISUKSMDELNQJF-UHFFFAOYSA-N	421.410	-0.920	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(CCN(C(=O)[C@H](O)N3CCOCC3)C2)C1	1779086020	CILIXMRGSGIEIH-AZUAARDMSA-N	411.499	-0.550	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](O)NC(=O)OC(C)(C)C)C2)C1	1781859802	DRLSWIWELXFBPM-PRXAMGSTSA-N	403.501	-0.022	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CC[C@@]2(CN(C(=O)c3cc(=O)n4[nH]nnc4n3)CCO2)C1	1783108072	BVBVEHJKDLJMQM-XIKOKIGWSA-N	401.427	-0.532	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cncn3C)[C@H]2C1	1786121811	WQLXMTUAIZRQLO-HBRMBBLDSA-N	401.467	-0.128	30	20	HBED	
C=C(C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@H]3NC(=O)NC3=O)C[C@@H]21)C(F)(F)F	1790880172	LNEXWUUWLZNIOQ-YFKTTZPYSA-N	418.372	-0.317	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C(C)=O)[nH]n1)C2	1792484138	BINMGNSRVNQMNQ-PXAQZEHQSA-N	415.450	-0.326	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)NC(=O)NCC)C2	1797713540	RTEKZLSLAWFEOK-IBEHDNSVSA-N	410.515	-0.143	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@@]3(CN(C(=O)CS(=O)(=O)CC)CCO3)C2)C1	1831328633	HRIHVDWQAANCQW-GOSISDBHSA-N	400.497	-0.156	30	20	HBED	
Cc1ccc(CCC(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cn1	1832912110	DXHVMZNJUOMKMQ-NRFANRHFSA-N	415.446	-0.133	30	20	HBED	
C#CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)[C@@H]3CCC(=O)N3)CC2)CC1	1833464684	MXMUFIHTWGAREO-QAPCUYQASA-N	404.511	-0.125	30	20	HBED	
CN1CCN(CCC(=O)N2CCO[C@]3(COCCN(C(=O)C4(C#N)CC4)C3)C2)CC1	1835403109	BLGAFZSMPNZDPX-OAQYLSRUSA-N	419.526	-0.616	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3CC3)C2)C1)N1CCN(C)CC1	1839101777	SUHRDLYBIBSQOG-AVRDEDQJSA-N	418.538	-0.508	30	20	HBED	
COC(=O)NCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](S)C(C)C)C2)C1	1840318917	ICWNKZAJAOCDJR-YOEHRIQHSA-N	403.501	-0.247	30	20	HBED	
C[C@H](NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ncn(C)n1	444729727	SNZFNXFGEZOOKJ-AWEZNQCLSA-N	417.495	-0.130	30	20	HBED	
N#CCCN(CCC#N)C(=O)CNc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	447102710	TVAQPGZETCNVGF-UHFFFAOYSA-N	418.479	-0.125	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CCN(c2cnn(C)c2)CC1	460684105	DWXIPWFWWDDVTL-UHFFFAOYSA-N	419.449	0.468	30	20	HBED	
N#C[C@@H]1COCCN1CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	471226494	DIXOSFDVIGTCFR-MRXNPFEDSA-N	408.480	-0.452	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccc([N+](=O)[O-])cc2F)c(=O)n1C	477157421	FRSPUVMYLMEBJW-UHFFFAOYSA-N	406.395	-0.240	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCN1CCS(=O)(=O)CC1	481112822	AXRUDUKGAPYSSX-CYBMUJFWSA-N	414.509	-0.928	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NC[C@@H]2CCN(S(=O)(=O)c3cccs3)C2)CCO1	509640362	NBCTYLDPMNQBQR-STQMWFEESA-N	420.538	-0.183	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cccc(OCC)c2)c(=O)n1CC(N)=O	524281162	JLSLHSMZBZXKJF-UHFFFAOYSA-N	412.471	-0.401	30	20	HBED	
N#Cc1ccc(CNC(=O)CN2C(=O)C(=O)N(CCCN3CCOCC3)C2=O)cc1	537426682	HLQJYSCDFMXVCR-UHFFFAOYSA-N	413.434	-0.312	30	20	HBED	
O=C(NCC#Cc1cccc(F)c1)C(=O)Nc1cnn(CC(=O)N2CCOCC2)c1	559028539	AGKCNUDKHCMMPI-UHFFFAOYSA-N	413.409	-0.013	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)Nc3nn(C)cc3C#N)CC2)C[C@H](C)O1	610563410	CKJBFBJPCUPEDV-STQMWFEESA-N	411.488	-0.205	30	20	HBED	
N#CCNC(=O)COC(=O)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1	731233918	SZNPMCNQCSATEB-LLVKDONJSA-N	420.241	-0.729	30	20	HBED	
COCCn1cc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CCOC)c2=O)cn1	743725263	LRYVEQQZCXHPGD-UHFFFAOYSA-N	419.507	-0.573	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)OC(=O)[C@H](C)NS(=O)(=O)c1c(C)nn(C)c1C	745358205	ZJKHVHXXXNMSSZ-JQWIXIFHSA-N	415.472	-0.353	30	20	HBED	
CCNS(=O)(=O)[C@@H]1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1	770895353	HVCXXZBTHUUFRY-LLVKDONJSA-N	400.482	-0.735	30	20	HBED	
N#Cc1ccc(CNC(=O)COC(=O)[C@H]2CC(=O)N(CCN3CCOCC3)C2)cc1	785658186	YXFBAQHZVIKZPN-SFHVURJKSA-N	414.462	-0.102	30	20	HBED	
C#CCC[C@H](O)CNC(=O)C(=O)Nc1ccc(S(=O)(=O)N[C@H](C)COC)cc1	799284733	NFAJWBUQNOQIOI-HIFRSBDPSA-N	411.480	-0.171	30	20	HBED	
N#Cc1ncn(CCNC(=O)C(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)n1	807367356	SJSGSLDEZQZXDK-UHFFFAOYSA-N	416.829	-0.506	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN([C@H](C)C(=O)NC2CCCC2)CC1)[C@H]1CCCO1	809309629	OBNTVDBBYUZNLW-BPQIPLTHSA-N	404.511	-0.125	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cc(C(=O)OC)c(C)cc2F)CC1	815010447	WVVCCWBSWZFABH-UHFFFAOYSA-N	411.455	-0.024	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@@H]2COCCO2)cc1	918456066	ONLOQDKAANUWPV-HDOZFUISSA-N	424.479	-0.031	30	20	HBED	
O=C1C=CC=N/C1=C(/O)NCCNC(=O)N1CCC[C@@H](N2CCCS2(=O)=O)C1	1320964097	WVFOYTUHCFUGHE-UWZWCOGJSA-N	411.484	-0.278	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CCCN1CCC(O)CC1	1360248864	WZRXLVSWWCBWGU-INIZCTEOSA-N	405.503	-0.008	30	20	HBED	
CN(C)CCCN(C(=O)CCn1cc(C#N)c(O)nc1=O)[C@@H]1CCS(=O)(=O)C1	1630690044	WDXSLFPUVCJWQS-CQSZACIVSA-N	411.484	-0.822	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779019322	ONOBWWFENLJHBO-KSWTUVBBSA-N	422.530	-0.004	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(CCN(C(=O)c3nccnc3C(N)=O)C2)C1	1779874331	YNRXDCXSVAVPFT-GOSISDBHSA-N	405.480	-0.062	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ncnn3C)C[C@@H]21	1783530368	VEDKLWLQECYCIZ-VMPYYGSESA-N	402.455	-0.733	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](C)n3cnnn3)C2)C1	1784597788	MTJAESSKMJCXLG-KBXCAEBGSA-N	406.443	-0.427	30	20	HBED	
C=CCSCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](O)N3CCOCC3)C[C@@H]21	1785016062	HWGVXWHOWSLWSO-OVWQWFNUSA-N	413.540	-0.464	30	20	HBED	
Cc1cc(C(=O)NCC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C4(C#N)CC4)C[C@@H]32)no1	1788670607	RXKVXNCMSWAXNV-DZKIICNBSA-N	415.450	-0.004	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1CCN(C)CC1	1795446404	RUHRIIMHSYGILH-AJYBTWMASA-N	422.570	-0.213	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@@](C)(O)CC(=O)O	1801006871	LOJKRKNFQRXKML-QJZXKKCJSA-N	413.471	-0.007	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1CCN(C(=O)CC[C@H](N)C(N)=O)[C@@H]1c1cccnc1	1803542590	IEKMCXCSEVRVLV-QSOKESPWSA-N	415.494	-0.282	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)c2cc(O)nc(O)n2)[C@@H]1c1cccnc1	1812878702	LKOXAHADRYKRKP-YVEFUNNKSA-N	411.374	-0.310	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCOC3=O)CCO2)C1	1831012882	GZOFEHQFUNYLLK-DNVCBOLYSA-N	411.455	-0.514	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CNC(=O)O3)CCO2)C1	1831575951	AHUCKIBJHQTNCC-BLLLJJGKSA-N	403.382	-0.237	30	20	HBED	
C=CCCc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)CN)C3)C2)c(O)n1	1833698282	CCVFEKZYSYETRS-FQEVSTJZSA-N	404.467	-0.066	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCOc1ccccc1)CCO2	1834833189	LTYAXHAMCLLJNA-NRFANRHFSA-N	416.430	0.000	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCN(C)CC3)CCO2)C1	1836677242	XASWLDRGAODUGD-QAPCUYQASA-N	400.545	-0.992	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@@]2(C1)CN(C(=O)COC(=O)C(F)(F)F)CCO2	1837316332	ZBMNGHQWIBHFSM-QGZVFWFLSA-N	418.368	-0.038	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)COCCO)CCO2)C1	1839196268	LLJXGWCDWDZZGX-CRAIPNDOSA-N	401.460	-0.747	30	20	HBED	
C[C@H](Oc1ccccn1)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044083	KAOLAVXPOSHRSH-YWZLYKJASA-N	417.418	-0.607	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CCN3CCN(C)CC3)C2)C1	1840167427	PJNKDDBMUFXVDT-QFIPXVFZSA-N	420.554	-0.116	30	20	HBED	
COC(=O)Cc1c(C(=O)OC)sc(NC=C2C(=O)NC(=S)NC2=O)c1C#N	29006506	RCVFFQFIZRDPBN-UHFFFAOYSA-N	408.417	-0.051	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCOCC2)CCO1	409501388	MIVKZZBNEXWXQT-DLBZAZTESA-N	408.480	-0.485	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCN([C@@H]3CCN(c4ccccc4)C3=O)CC2)CCO1	410141566	HAPRYGTURKTXPP-QZTJIDSGSA-N	419.507	-0.121	30	20	HBED	
CC(C)C[C@H](NC(=O)C(=O)Nc1nn(C(C)C)cc1C#N)C(=O)NCCN(C)C	441691516	MWIUWCHWCDPIQZ-HNNXBMFYSA-N	405.503	0.483	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCOC[C@@H]3C#N)c2)CC1	461847153	KFSPPMRCLBQYBC-INIZCTEOSA-N	406.464	-0.096	30	20	HBED	
COC(=O)[C@@H](NC(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1)c1ccn(C)n1	470750926	GXYPKTDMPKPBBP-ABAIWWIYSA-N	405.436	-0.011	30	20	HBED	
CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	474208779	HUWBYCJOFBINML-HZPDHXFCSA-N	406.464	-0.627	30	20	HBED	
N#CCCN(CCC#N)C(=O)CN1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1	508726383	IQAZJWDOSADDPZ-UHFFFAOYSA-N	422.467	-0.659	30	20	HBED	
C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(c2cnn(C)c2)C(=O)C1	508810811	PXSHGIFJXUATNJ-LBPRGKRZSA-N	408.488	-0.339	30	20	HBED	
CC[C@@H](NC(=O)C(=O)N1CCN(c2ccccc2C#N)CC1)C(=O)N1CCOCC1	520642199	PBHWWRSHIAJRLN-QGZVFWFLSA-N	413.478	-0.040	30	20	HBED	
Cc1cc(NC(=O)CN2CCN(C(=O)C(=O)N3CCc4ccc(C#N)cc43)CC2)no1	550197151	LZRWJDLNKKYTPW-UHFFFAOYSA-N	422.445	0.527	30	20	HBED	
CCn1cnc2c(c1=O)CCN(C(=O)CNS(=O)(=O)c1cccc(C#N)c1)C2	576320850	PEOODIKJJWRALM-UHFFFAOYSA-N	401.448	-0.002	30	20	HBED	
COCc1nc2n(n1)C[C@H](NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)CC2	580805464	UVUPRMBOILFCMD-CYBMUJFWSA-N	404.452	-0.294	30	20	HBED	
CN(Cc1cccc(C#N)c1)C(=O)C(=O)NCCN1CCN(S(C)(=O)=O)CC1	585774097	ASLZRDUZTYBKDU-UHFFFAOYSA-N	407.496	-0.790	30	20	HBED	
C[C@@H](CN1CCN(c2ccccn2)CC1)NC(=O)C(=O)NC1CCN(CC#N)CC1	588122873	ICYUYORMVMFQDE-KRWDZBQOSA-N	413.526	-0.188	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)N1CCN(c3ccc(C#N)cn3)CC1)c(=O)n2C	604197095	QJFXPGLFBSCMJK-UHFFFAOYSA-N	408.422	-0.951	30	20	HBED	
N#Cc1cccc(CS(=O)(=O)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)c1	609389895	WRJJUXQENYNLQX-UHFFFAOYSA-N	404.448	-0.319	30	20	HBED	
N#CCNC(=O)COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1	731234169	YBXAMQOPZMAZMD-AAEUAGOBSA-N	401.828	-0.353	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2ccc(N3CCOCC3)s2)c(=O)n(C)c1=O	771892387	QPWDZXZIUOJIPL-UHFFFAOYSA-N	413.481	-0.706	30	20	HBED	
Cn1ccc(N2CCC[C@H](NC(=O)C(=O)NCCNc3ccc(C#N)cn3)C2=O)n1	807656796	PYHIXEZDIUJBOU-AWEZNQCLSA-N	410.438	-0.473	30	20	HBED	
CCOC(=O)CON=C(C(=O)NCc1ccccc1S(N)(=O)=O)c1cc[nH]n1	813757378	SALHAFFCQBNHHB-UHFFFAOYSA-N	409.424	-0.343	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)OCC(=O)NC1(C#N)CCCCC1)c(=O)n2C	825375671	OXXGCNJLQUNNCU-UHFFFAOYSA-N	402.411	-0.680	30	20	HBED	
COCCn1c(=C(C#N)C(=O)NC(C)C)sc(=Cc2c(C)nn(C)c2C)c1=O	917356795	RLRBPMIEKIJEEO-UHFFFAOYSA-N	403.508	-0.066	30	20	HBED	
CCS(=O)(=O)NCCn1c(C)nnc1N1CCN(c2nccnc2C#N)C[C@@H]1C	1297770838	YCNFJFMDLLAXQN-ZDUSSCGKSA-N	419.515	-0.097	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)CC1	1319799020	QICVVVAYJFJNKH-MSOLQXFVSA-N	411.572	-0.517	30	20	HBED	
COC(=O)[C@H]1CN(C)CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)C1	1630138886	RYSVVAVPDKGJFZ-ZFWWWQNUSA-N	408.480	-0.212	30	20	HBED	
N#C[C@@H]1CN(c2nnc(CN3CCCC3=O)n2C[C@@H]2CCS(=O)(=O)C2)CCO1	1771539267	SFOIERJNNNGAOG-UONOGXRCSA-N	408.484	-0.436	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H]3ON=C(c4ccccc4)O3)C2)C1	1778874055	GJCDCGKHTPQAKO-PMACEKPBSA-N	413.386	-0.361	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CC[C@]2(C1)CN(C(=O)Cn1nccn1)CCO2	1779106229	RLGMAXARBQFKNN-ZLJAICEBSA-N	406.443	-0.363	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCO[C@@]2(CCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1784112539	ATVNFTOEWFKAKT-JOCHJYFZSA-N	407.426	-0.207	30	20	HBED	
O=C1CC[C@@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/O[C@@H]2CCCCO2)C3)CN1	1792580982	YBWKBOXFUCJPFN-ZZBPSCSNSA-N	422.482	-0.369	30	20	HBED	
N=C1NCCN1CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2	1795579888	QVVVILGPNVFYAN-GILQVXCCSA-N	402.455	-0.872	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2)c1cnc(O)[nH]1	1798180514	SIVXVYKIFJCQSU-PHJQXLAESA-N	407.427	-0.153	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H](COC)NC(C)=O	1798636155	YGFLWEXAUZLURV-JSBNSNDQSA-N	406.483	-0.366	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1CCc2nc(NC(=O)CCN3CCOC3=O)sc2C1	1818697343	ZMQYOYARQPRTHE-SNVBAGLBSA-N	406.420	-0.015	30	20	HBED	
CC[C@H](NC(C)=O)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1829859429	FSXWYEBEPZACDZ-JXFKEZNVSA-N	417.466	-0.129	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cccc(=O)n3O)C2)C1	1830053246	JERRJLAXBDVHIJ-IBGZPJMESA-N	404.423	-0.295	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)COc3cccnn3)C2)C1	1830063874	ACVGIJVTXYMURA-IBGZPJMESA-N	403.439	-0.138	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@@]2(CN(C(=O)C#Cc3ccccc3)CCO2)C1)n1cnnn1	1835101519	FJFNXVXLUKKHPS-DYESRHJHSA-N	424.461	-0.258	30	20	HBED	
COC(=O)CCC(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837442418	XETVULADDAIEKW-TTYLXTBDSA-N	424.498	-0.132	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccncc3=O)C2)C1	1839846149	KFQGSZXJMHBQME-UZLBHIALSA-N	404.467	-0.088	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1CC(=O)C1)CCO2	1840830555	SZBHHCOAVHSJNJ-XQQSMPNESA-N	405.451	-0.720	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2CCOC[C@@]3(CN(C(=O)CNC(N)=O)CCO3)C2)c1	1840921370	UOBRYLNUETXLOP-HXUWFJFHSA-N	415.450	-0.395	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(C(=O)c3cccc(OC)c3)CC2)C1=O	53271007	RQNLNFXLKVJUOL-UHFFFAOYSA-N	414.418	-0.044	30	20	HBED	
CCN(CC#N)C(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	429605070	NLJVIORCBQHBEW-CYBMUJFWSA-N	410.452	-0.258	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)N3CC[C@H](S(N)(=O)=O)C3)n2)c(F)c1	440289055	HEHHOHGGEARRTN-NSHDSACASA-N	406.399	-0.289	30	20	HBED	
C=CCOC[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)OC	481604452	LJWKZQDHYKASNV-CQSZACIVSA-N	406.482	-0.041	30	20	HBED	
CC(C)NC(=O)C(=O)N1CCN(CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)CC1	540340652	PFZPVSBIEJHOFQ-KRWDZBQOSA-N	406.531	-0.652	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCc3c(cccc3S(=O)(=O)NC)C2)C1=O	552711894	ZMDYERNVOXKNGD-UHFFFAOYSA-N	420.447	-0.544	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)N2CCC[C@@H](CS(N)(=O)=O)C2)c1	577430148	RDRPADKMDWDQIN-CYBMUJFWSA-N	400.482	-0.636	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1F)C(=O)NC[C@H]1CCS(=O)(=O)C1	610084579	KBWWIIIJXKDCRT-ZYHUDNBSSA-N	403.457	-0.085	30	20	HBED	
C=CCNC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1	679821139	HMIRODZQNCZKLX-OCCSQVGLSA-N	401.872	-0.118	30	20	HBED	
CC(C)NS(=O)(=O)CCNC(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21	742595174	JVHNFGGTEVMZIE-LBPRGKRZSA-N	416.525	-0.052	30	20	HBED	
N#Cc1c(F)cccc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	780760036	LWLLUMMGTUQYPW-KGLIPLIRSA-N	403.457	-0.527	30	20	HBED	
C#CCN(C)c1cnc(-c2noc(Cn3c(=O)c4c(ncn4C)n(C)c3=O)n2)cn1	813340312	ZMLRTQGFURNBRE-UHFFFAOYSA-N	407.394	-0.609	30	20	HBED	
N#Cc1cnc(N2CCN(C(=O)[C@@H]3C[C@H]4CC[C@@H]3O4)[C@@H]3CS(=O)(=O)C[C@@H]32)cn1	1054787892	FFERWDFPSZEHCY-LJIZCISZSA-N	403.464	-0.270	30	20	HBED	
C#CCN=c1nc(N2CCC(C(=O)NC)CC2)[nH]c(N2CCC(C(=O)NC)CC2)n1	1341719127	KGQXGDAMXRQTPU-UHFFFAOYSA-N	414.514	-0.737	30	20	HBED	
N#CC[C@@]1(O)CCN(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	1473583777	JJUBVPWWMASGGT-LJQANCHMSA-N	422.507	-0.326	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](C)NC(=O)NCC)C2)C1	1778948837	KQGCNKMUZYFPLX-ZEGWDFLXSA-N	421.498	-0.618	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1ccc3c(n1)OCCO3)CCO2	1783562361	MBXSYNYFWQOMOQ-IBGZPJMESA-N	401.375	-0.616	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CC[C@@H](N)C(N)=O)[C@H]2C1	1786885523	YSQJPNOUOSYGRX-HAFSJTIUSA-N	400.545	-0.487	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C[C@H]4NC(=O)NC4=O)C[C@@H]32)c1	1789343266	YZROGLJKFLBXBS-VIRABCJISA-N	414.422	-0.922	30	20	HBED	
N#Cc1cc(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CNC(N)=O)C[C@@H]32)ccc1F	1789908005	FMPKPIIYBJFCOU-QRTARXTBSA-N	417.441	-0.112	30	20	HBED	
CC(=O)N1CCN(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C(C)(C)C#N)CC1	1792631398	SVBVPBKCIYCCCA-ALXJQNPVSA-N	405.499	-0.710	30	20	HBED	
C=CCC(CC=C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](O)N1CCOCC1)C2	1792923097	SQXFDHQNKJIDLK-AJYBTWMASA-N	407.511	-0.005	30	20	HBED	
CC[C@@H](NC(N)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1796319242	GQCXZCRVPVADCJ-LXTVHRRPSA-N	408.503	-0.695	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)n1cnnn1)C2	1799305357	CGOQQDSJLFDVRX-HGTKMLMNSA-N	406.443	-0.667	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@@H](N)CCC(N)=O)C3)c1	1799746398	FHSAHJAJQBICEH-VLWCASSMSA-N	417.441	-0.507	30	20	HBED	
C[C@H](NC(=O)c1ccccc1)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800778800	QUBTVTWQDQHBRN-AMVTXUCVSA-N	413.430	-0.518	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCCC[C@H]1c1cc(NC(=O)C#CC(=O)O)n[nH]1	1822200705	LTQZSPPIMAPGQW-KGLIPLIRSA-N	405.411	-0.359	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(=C)CC(=O)OCC)C2)C1	1831396935	MPPUUACKILLDRU-UTKZUKDTSA-N	422.478	-0.010	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(C(=O)O)n(C(C)C)n1)CCO2	1833609073	BRXHIAKCNDEACX-LJQANCHMSA-N	404.423	-0.135	30	20	HBED	
COc1nn(C)cc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1833861251	TXIJHDAJSYPZIK-HXUWFJFHSA-N	402.451	-0.088	30	20	HBED	
CN(C)C(=O)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837442032	MIQZFLFJMUYVFM-FUNKKEAFSA-N	409.487	-0.997	30	20	HBED	
Cc1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)ccc1O	1839309993	YSONCCSCAJEBTE-HXUWFJFHSA-N	402.403	-0.141	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CCCS1(=O)=O)CCO2	1839785417	QOACPDCSDQFNAH-ZENOOKHLSA-N	406.526	-0.662	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC2(CCCN2C(=O)[C@@H](O)N2CCOCC2)C1	1844298336	LKZRNQFJSWUNNL-LJQANCHMSA-N	414.462	-0.209	30	20	HBED	
C=CCOc1cccnc1C(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	540436514	BGRZGTIFBLOGNN-UHFFFAOYSA-N	409.512	-0.104	30	20	HBED	
C=C(C)CN1CCC(NC(=O)C(=O)N2CCC([C@]3(C)NC(=O)NC3=O)CC2)CC1	557731227	LWBTYKZUBCISNU-FQEVSTJZSA-N	405.499	-0.020	30	20	HBED	
C[C@H](CN1CCOCC1)NC(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	559781974	ZSFBDAQXKWAKKI-QAPCUYQASA-N	413.478	-0.388	30	20	HBED	
CCN(C(=O)CON=C(N)c1ccc(S(C)(=O)=O)cc1)[C@H]1CCS(=O)(=O)C1	754280914	OSJFFEGEKSSZDR-ZDUSSCGKSA-N	417.509	-0.237	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(c3ncc(F)cn3)CC2)c1=O	758980049	CDJGBTINCYJIFU-UHFFFAOYSA-N	403.418	-0.748	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCCC[C@H]1CS(N)(=O)=O)c1cc[nH]n1	772409630	VLHXSEPMDIZJMV-NSHDSACASA-N	401.445	-0.637	30	20	HBED	
Cn1nc(Br)c2c(=O)n(CC(=O)NS(=O)(=O)CCCC#N)cnc21	776119550	UBYLPDNJGRSPPZ-UHFFFAOYSA-N	417.245	-0.358	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)N(CCO)CCO)cc1	779521051	LBWPZUZTHVVVTL-CYVLTUHYSA-N	412.468	-0.749	30	20	HBED	
C=CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(=O)(=O)N(C)C)CC1	1347330888	BKJBZAJNHCXUGY-ZDUSSCGKSA-N	418.545	-0.705	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H](N)CN)C1	1778004160	PPZMZAXPWICCTH-YRISNDGFSA-N	415.494	-0.263	30	20	HBED	
Cn1cc(CCC(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)C#CC(=O)O)C2)cn1	1782010535	MRGJYUYQZZOHOH-OXQOHEQNSA-N	402.451	-0.045	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CCCS3(=O)=O)C[C@@H]21	1784482413	AZUPMBMMSOHZED-QUSNUVHPSA-N	412.508	-0.418	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1ccccc1=O)C2	1792488839	YUMGHKTXJZYKJC-IBRLJDPESA-N	414.462	-0.704	30	20	HBED	
C=CCOCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](COC)NC(C)=O)C2	1793351355	QYMGKQKRBVUMAB-SFNKJDCFSA-N	411.499	-0.290	30	20	HBED	
CC(=O)NCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1(O)CCCCC1	1797783840	PJEBWIRZFQVILM-XEMDLRDOSA-N	405.495	-0.199	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC2(CCCN(C(=O)CN3CC(=O)NC3=O)C2)CC1	1806689197	CAGMIVUBLWWQJG-HNNXBMFYSA-N	404.467	-0.192	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cnccn3)C2)C1	1831387975	OJVQLYZMMQEWJZ-JXFKEZNVSA-N	402.451	-0.486	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](CCC)NC(C)=O)C2)C1	1831402657	OEKFVNLWLOOHRK-PLMTUMEDSA-N	423.510	-0.214	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3nnc(C)o3)C2)C1	1831424911	NUKBHVYAGFMFRD-IFXJQAMLSA-N	408.455	-0.032	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCOCC3)CCO2)C1	1835393332	SSQVANFJMPRQFA-IEBWSBKVSA-N	415.556	-0.271	30	20	HBED	
Nc1ccccc1/C=C/C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1835781143	LPQSXOMPKWFMFA-YAQIIAKESA-N	413.430	-0.174	30	20	HBED	
C=C(C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1=NNC(=O)C1)CCO2)C(F)(F)F	1837366471	WTEPEQKCHJMZIL-HNNXBMFYSA-N	404.345	-0.563	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)CCC#N)C2)C1)N1CCN(C)CC1	1839101726	QRLCCMZDDPTLQJ-FXAWDEMLSA-N	407.515	-0.618	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1839842380	UEHSYJKPNGQWER-AUUYWEPGSA-N	406.487	-0.012	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC12CN(C(=O)c1ccc(-n3c(O)nnc3O)cc1)C2	1846196113	NHXZYZDAEDQCPA-UHFFFAOYSA-N	411.374	-0.417	30	20	HBED	
C=CCNC(=O)CNC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1ccc(C)c(C)c1	430282662	GEESVCXOILMNLQ-HNNXBMFYSA-N	410.496	-0.366	30	20	HBED	
CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CN3CCO[C@H](C#N)C3)CC2)c1	436128403	GHQCJQWSLQJOSA-QGZVFWFLSA-N	420.491	-0.054	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)NCCC(=O)N1CCN(C)CC1	465219812	KOSHFTFFRIIPOJ-HNNXBMFYSA-N	400.487	-0.268	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](N3C(=O)[C@@H]4CS(=O)(=O)CCN4C3=O)C2=O)cc1	484470489	GCGFMDDDKPRTQM-GJZGRUSLSA-N	402.432	-0.280	30	20	HBED	
C[C@H](CC#N)N(C)S(=O)(=O)NCCN(C1CC1)S(=O)(=O)N(C)[C@H](C)CC#N	509364343	ILDMFBNVXUFESS-ZIAGYGMSSA-N	420.561	-0.002	30	20	HBED	
CCN(C[C@@H](C)C#N)C(=O)CN1CCN(CC(=O)N(CC)C[C@@H](C)C#N)CC(O)C1	535315541	PCMUELCQOSTXLI-ROUUACIJSA-N	420.558	-0.019	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)C(=O)NCCS(=O)(=O)N1CCSCC1	561414079	NMPXCUNFYXEDJT-KGLIPLIRSA-N	405.542	-0.421	30	20	HBED	
Cc1cnn(C)c1C=c1sc(=C(C#N)C(=O)NC(C)C)n(CC(=O)N(C)C)c1=O	586115511	GGTDMTJQURVGHT-UHFFFAOYSA-N	416.507	-0.932	30	20	HBED	
CCN(CC)c1ncc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)s1	771893326	ZIGXJKHFXRKUDC-UHFFFAOYSA-N	400.486	-0.301	30	20	HBED	
CC[C@@H](C)NC(=O)CN1CCN(C(=O)C(=O)NCCNc2ncccc2C#N)CC1	787774136	FNVZUULMGRBUOE-OAHLLOKOSA-N	415.498	-0.460	30	20	HBED	
C=CCOC[C@@H](NC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)OC	796454003	CHBOZJGKCDIHRJ-DGCLKSJQSA-N	401.441	-0.988	30	20	HBED	
COC(=O)N1CCC[C@H](NC(=O)C(=O)N2CCN(c3ccc(C#N)cn3)CC2)C1	804014570	VFOIGUOGFMCPCL-HNNXBMFYSA-N	400.439	-0.051	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(C[C@@H](O)COc2ccc(CCOC)cc2)CC1	815079335	POBAXZLHVHMTCY-GOSISDBHSA-N	411.524	-0.300	30	20	HBED	
N#Cc1ccc(-c2nnc(CN3CCN([C@@H]4CS(=O)(=O)C[C@H]4O)CC3)o2)cc1	1319637301	PRLMPTCVGPTZEX-HZPDHXFCSA-N	403.464	-0.116	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1n[nH]cc1[N+](=O)[O-])C2	1782013496	OJSPBFMDCWXQRX-SJKOYZFVSA-N	405.367	-0.467	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)C1=NN(c3ccccc3)C(=O)C1)CCO2	1783561769	KSTNNQMTFOTXBV-NRFANRHFSA-N	424.413	-0.303	30	20	HBED	
C#CC(=O)N1CCO[C@]2(CCN(C(=O)[C@H](CC(=O)OC)NC(=O)OC(C)(C)C)C2)C1	1783603420	SQJFXNIAGLZYFS-VBKZILBWSA-N	423.466	-0.094	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C3=NN(C)C(=O)CC3)[C@H]2C1	1784975330	WWIZDVUEYINZEH-AESZEHBQSA-N	404.467	-0.387	30	20	HBED	
CC(=O)Nc1cccc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)n1	1785537120	UHWCXHAQEKXFKO-DZKIICNBSA-N	414.418	-0.279	30	20	HBED	
C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@]3(O)CCN(C(=O)OC(C)(C)C)C3)C[C@@H]21	1790794745	LDJMUEILSODKAM-VCAMNPENSA-N	421.494	-0.029	30	20	HBED	
CN(C)c1ccncc1C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1	1791074353	SMHPLJOMSVFEPU-QRTARXTBSA-N	400.435	-0.171	30	20	HBED	
N[C@H](CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1)c1cccnc1	1791075957	IHQGGLUBVGAASY-NXOAAHMSSA-N	400.435	-0.461	30	20	HBED	
O=C1CC[C@@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC2(O)CCCCC2)C3)CN1	1792581119	ZPHBWPJKHMAZNQ-PDOICOKGSA-N	417.506	-0.199	30	20	HBED	
COc1ccc([C@@H](O)C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)cc1	1792714874	DUQIMAFURAVNSN-GTYSZEQSSA-N	402.403	-0.594	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COC(=O)C(F)(F)F)C2	1793343896	ALXLFQANULLFAD-NRWUCQMLSA-N	406.357	-0.280	30	20	HBED	
Cc1nn[nH]c1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@H]1CCCCO1	1797811446	ODJLNKOONDGJEH-DGMGIQFWSA-N	406.443	-0.155	30	20	HBED	
O=C(O)C#CC(=O)Nc1cc([C@H]2CCCCN2C(=O)CN2C(=O)CNC2=O)[nH]n1	1822196537	BASIYSQACVINPV-LLVKDONJSA-N	402.367	-0.958	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CC[C@@H](C)O3)C2)C1	1829769973	AHGUJVYXWCBTLH-SVCJXAEHSA-N	421.494	-0.131	30	20	HBED	
Cn1nncc1C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835672628	FPSSSMCNTKETEB-LJQANCHMSA-N	419.486	-0.833	30	20	HBED	
C[Si](C)(C)C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)C(O)O)C2)C1	1837426865	DRHIKWZMEFZTMI-LJQANCHMSA-N	412.559	-0.195	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@@]2(COCCN(C(=O)Cn3cncn3)C2)C1	1837563470	YTSCSASTOWTELV-HBRDKIMXSA-N	416.438	-0.553	30	20	HBED	
C[C@H](Oc1ccccc1)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044258	ARGLXLKFNNJBEQ-HRAATJIYSA-N	416.430	-0.002	30	20	HBED	
C=CCC(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)c3cccnc3)C2)C1	1840171969	JURCWLCECOPVNK-HXUWFJFHSA-N	402.451	-0.156	30	20	HBED	
C=CCOC[C@H](NC(=O)Cc1c(C)nn(-c2cncc3nnnn23)c1C)C(=O)OC	435141082	XLTCWEQDCRPZOK-AWEZNQCLSA-N	414.426	-0.275	30	20	HBED	
CNC(=O)[C@H]1CN(C(=O)C(=O)NCCCc2[nH]nc(N)c2C#N)c2ccccc2O1	511415561	BLUQSBLAWBDWQN-OAHLLOKOSA-N	411.422	-0.547	30	20	HBED	
C=CCN(C(=O)CCN1CCN(C(=O)[C@H]2CCCO2)CC1)[C@H]1CCS(=O)(=O)C1	518925942	PLHWMGHTKIBEBY-DLBZAZTESA-N	413.540	-0.099	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCCN(C(=O)c2ccc(C)c(S(=O)(=O)NCC#N)c2)C1	522204956	UYJGKYNVTJTPTD-CQSZACIVSA-N	414.509	-0.049	30	20	HBED	
C[C@@H](C(=O)NC1CCCC1)N1CCN(C(=O)C(=O)NC2CCN(CC#N)CC2)CC1	588126049	YPPZDKMCNIAIQX-INIZCTEOSA-N	418.542	-0.318	30	20	HBED	
CCOC(=O)c1c(NC(=O)Cn2c(=O)c(C#N)cn(C)c2=O)sc(C(N)=O)c1C	603504382	FVBLMDSUWILCSP-UHFFFAOYSA-N	419.419	-0.297	30	20	HBED	
CCc1ccc(C=c2sc(=C(C#N)C(=O)NCCOC)n(CC(N)=O)c2=O)cc1	608911954	WWKXMXAFBWLUSH-UHFFFAOYSA-N	414.487	-0.777	30	20	HBED	
COCCNC(=O)[C@@H](C#N)C(=O)Cn1cnc2c(c(Br)nn2C)c1=O	727232868	ACWNXTFHELLDIR-QMMMGPOBSA-N	411.216	-0.636	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cnc3c(c2)c(O)nc(=O)n3C2CC2)CC1	728533446	JBZYCSFEPGTQFL-UHFFFAOYSA-N	410.434	-0.661	30	20	HBED	
C#CCN1CCC(C(=O)OCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)CC1	735937010	BRRBBTIXAJAWOP-UHFFFAOYSA-N	404.467	-0.144	30	20	HBED	
COC(=O)[C@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1cccc(C#N)c1	751628306	PIFCVDKTRPHZCE-OAHLLOKOSA-N	411.374	-0.237	30	20	HBED	
C=CCCCS(=O)(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	813653396	ZBYFBVLNFDUHHW-CYBMUJFWSA-N	400.544	-0.583	30	20	HBED	
CSc1nc(O)c(C(=O)N[C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)cc1C#N	1292654754	IZTNOTPTAMHIPR-QWHCGFSZSA-N	412.493	-0.392	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)NC[C@@]34CCCO[C@@H]3CCN(C(=O)C(O)O)C4)c2c1	1781206146	OTTZGQQOPGFWQJ-FOIQADDNSA-N	413.434	-0.127	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(CN(C(=O)CCS(C)(=O)=O)CCO2)C1	1781270736	LUUGXEWKUGTPNM-GOSISDBHSA-N	416.496	-0.240	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@H](C)n2cnnn2)C1	1782595434	KSCAAOCETMDRPZ-WFXMFSGNSA-N	404.471	-0.214	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=C\C(=O)NC3CC3)[C@H]2C1	1788494723	VMIPBNHLOMKOOM-FTWTYHFBSA-N	403.479	-0.161	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C3(C#N)CCC3)[C@H]2C1	1792141376	XKMWXDSPYIDJGO-ZQDZILKHSA-N	408.455	-0.276	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)C1(O)CCC1)C2	1792486745	WXAKOKXWTZHLMR-PFEUXECLSA-N	405.495	-0.015	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1CCN(c2cc(OC)ncn2)CC1	1793134177	VBJKLQNPTSSIDR-CWPLJXCYSA-N	413.478	-0.076	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)n1cccn1	1801381378	CDYRJQUSFKAUFY-KJSVGROVSA-N	401.467	-0.108	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3c(F)c(C)nn3C)C2)C1	1831391290	MOETYHBBOWEOMB-MGPUTAFESA-N	422.457	-0.024	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CC(F)(F)C(=O)O)C2)C1	1831393451	MBXJFEOWRVOUIW-DYVFJYSZSA-N	418.393	-0.409	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3C)C2)C1	1831398976	NHGQBLVQKPUMKC-FTRWYGJKSA-N	407.467	-0.898	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccc(C)n3)CCO2)C1	1833080689	JCLVJGFIZPNLOP-YLJYHZDGSA-N	404.467	-0.314	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccc[n+]([O-])c3)CCO2)C1	1833274342	UQUTUKUPBBUEPJ-UWJYYQICSA-N	419.478	-0.037	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccno1)CCO2	1834146933	JEGHQSRZQFMQJF-ZRHASKPBSA-N	404.423	-0.397	30	20	HBED	
N=C(N)SCCC(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1834709443	HJIHMBFGEZMMNO-UHFFFAOYSA-N	409.512	-0.337	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCC(=O)OC)C2)C1	1837395269	VWJADPQLYPAZMG-MGPUTAFESA-N	412.483	-0.031	30	20	HBED	
COc1ccc(CC(=O)N2CC3(CCCN3C(=O)CC[C@@H](N)C(N)=O)C2)c(C#N)c1	1842946359	CFVUGDBATWGUIJ-QGZVFWFLSA-N	413.478	-0.094	30	20	HBED	
C=CCNC(=O)NC(=O)CN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	16520150	GVAWKUHTSHEPRA-UHFFFAOYSA-N	411.440	-0.087	30	20	HBED	
C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1CCN(Cc2ccc(C#N)cc2)CC1	23084758	RAAXOXWGVQDEDM-AWEZNQCLSA-N	410.478	-0.073	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NCc1ccc([C@]2(C)NC(=O)NC2=O)cc1	410141246	KUZGAESXYKNKKK-KRWDZBQOSA-N	409.468	-0.062	30	20	HBED	
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CCN([C@H](C)C(=O)NCCCOC)CC1	430411159	YJLRWAFFMDXKKA-SQNIBIBYSA-N	424.542	-0.231	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCC2CCN(CC(=O)NC(C)(C)C)CC2)C1=O	430879302	NNDUMLFJNHYQJE-UHFFFAOYSA-N	421.498	-0.294	30	20	HBED	
N#Cc1ccc(NCCC(=O)N2CCOCC2)nc1NCCC(=O)N1CCOCC1	436267596	XWTKDKWQDHSRSM-UHFFFAOYSA-N	416.482	0.275	30	20	HBED	
CN(CCC#N)S(=O)(=O)NC1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1	503239813	XZTSJVZRIJWLAZ-UHFFFAOYSA-N	416.481	-0.489	30	20	HBED	
CC(=O)N1CCC[C@@](O)(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1	505119700	JWMSFQGGNDKTSA-IBGZPJMESA-N	420.491	-0.235	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN([C@@H](C)C(=O)NC3CC3)CC2)CC1	512467243	AZIPDSYBSSRZFQ-HKUYNNGSSA-N	404.559	-0.037	30	20	HBED	
CCc1nc(CN(C(C)=O)[C@@H]2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)C2)no1	514213535	HDYZEMYTHOKMTN-GFCCVEGCSA-N	401.427	-0.472	30	20	HBED	
CNC(=O)N[C@@H]1CCN(C(=O)C(=O)N[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)C1	521103036	TVYMSNQVVPQIOU-ZBFHGGJFSA-N	412.450	-0.300	30	20	HBED	
CS(=O)(=O)N[C@@H]1CCN(C(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)C1	542071656	QOMRGHVNUDNNQD-GFCCVEGCSA-N	420.426	-0.028	30	20	HBED	
Cc1nnc2n1C[C@@H](CNC(=O)C(=O)N1CCN(c3cc(C#N)ccn3)CC1)CC2	588136178	YJOBZEHUCYWGAO-MRXNPFEDSA-N	408.466	-0.119	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cc(Cl)c(-n3cnnn3)cc2OC)CC1	728531431	JARNADCTIYMSKG-UHFFFAOYSA-N	417.857	-0.169	30	20	HBED	
CN(C(=O)COC(=O)[C@@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1)C(C)(C)C#N	734040025	NNCJCUNFKFXJIG-GFCCVEGCSA-N	422.463	-0.009	30	20	HBED	
C[C@H](OC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)N(C)CCC#N	762936833	INXUKTCOYGORBN-NEPJUHHUSA-N	410.452	-0.244	30	20	HBED	
CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CCN(C(=O)CO)CC1	763237808	RWSVQMRMKHTJFP-HNNXBMFYSA-N	422.507	-0.053	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cccc(O[C@@H](C)C(=O)O)c1	814883167	CPLVJKPUYMMQPL-NSHDSACASA-N	424.435	-0.362	30	20	HBED	
CC(C)NC(=O)C(=O)N1CCN(C(=O)C(=O)Nc2cccc(OCC#N)c2)CC1	918315013	YOMWEVRRSBTZHZ-UHFFFAOYSA-N	401.423	-0.277	30	20	HBED	
C=CCC1(S(=O)(=O)NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1	1117680084	QEMMMBTYJCHTFD-NSHDSACASA-N	403.482	-0.293	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2cn(C)nc2C(F)F)c(=O)n1Cc1ccon1	1323975347	PYLJIHDGARUMMU-UHFFFAOYSA-N	420.401	-0.134	30	20	HBED	
Cc1ccc(C(=O)N2CCC(C(=O)NCCO)CC2)cc1S(=O)(=O)NCC#N	1329594142	OKHCOAHXVCYTMI-UHFFFAOYSA-N	408.480	-0.242	30	20	HBED	
CN(C)C(=O)C(=O)N1CCO[C@]2(CCN(C(=O)c3n[nH]c4ccc(C#N)cc34)C2)C1	1782194882	PIFPXMUVMMSMMH-FQEVSTJZSA-N	410.434	-0.034	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](N)Cc3cccnc3)C[C@@H]21	1784482918	VTJJIULWVVCTSY-JBDAPHQKSA-N	414.506	-0.031	30	20	HBED	
CC(C)[C@@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3C(=O)C=CC3=O)C[C@@H]21	1784542119	ZARKXARGPGQQCE-WZTLGTBRSA-N	409.508	-0.155	30	20	HBED	
CCOC(=O)N1CCC(C(=O)N2CC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)CC1	1785374775	CTXOTKNOZFBRCM-FQEVSTJZSA-N	421.450	-0.227	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3c[nH]c(=O)cn3)C[C@@H]21	1789890859	ZFTYBUSZCBACRW-DZKIICNBSA-N	418.450	-0.127	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(=O)c1ccco1	1793927146	WDFOHRBHDIKSKP-IDZYNVOGSA-N	401.419	-0.090	30	20	HBED	
C=CCOCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](COC)NC(C)=O	1797964569	UMAXIVIJGCQAHF-SFNKJDCFSA-N	411.499	-0.290	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCCC3)C2)C1	1829762355	HDZSGIYRVTTZSO-RMUOZIPVSA-N	420.510	-0.603	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@]2(CN(C(=O)CCN3C(=O)C=CC3=O)CCO2)C1	1832015408	ROSPAEFOTOZZNR-FQEVSTJZSA-N	418.450	-0.692	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccnn1C)CCO2	1834230603	QFHIAMXMCAPXQG-BBIZLLLXSA-N	417.466	-0.652	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](O)N3CCOCC3)C2)C1	1839842746	FKNNSRFQYIOAOD-QRFRQXIXSA-N	411.499	-0.694	30	20	HBED	
NC[C@H](C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)c1ccccc1	1840041680	BTAOEMFHJXPWPP-LAUBAEHRSA-N	415.446	-0.727	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CC3(CCCN3C(=O)C[C@H]3NC(=O)NC3=O)C2)c1	1841961415	VKCYABLZQYLWMB-OAHLLOKOSA-N	411.418	-0.018	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CC2(CCCN2C(=O)c2cc(=O)n3[nH]cnc3n2)C1	1843008977	QQWYHQLONCAJIH-DNTJNYDQSA-N	409.406	-0.053	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)C1=O	410107600	UHBDXPWOCDXJPL-INIZCTEOSA-N	422.507	-0.088	30	20	HBED	
COC(=O)CN(CC#N)CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	471148984	XAIFWPBFQRCYSG-UHFFFAOYSA-N	412.443	-0.343	30	20	HBED	
CCC(=O)N1CC[C@@H](NC(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	520275094	HYFMRALBGHROHI-SJORKVTESA-N	411.462	-0.098	30	20	HBED	
COc1ccc(NC(=O)C(=O)N2CCO[C@H](C#N)C2)cc1S(=O)(=O)NC1CC1	610103320	IZYZQKBDICIRBX-CYBMUJFWSA-N	408.436	-0.175	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cc([N+](=O)[O-])cc(S(C)(=O)=O)c2)CC1	728531514	GAELYQNRJHFSDX-UHFFFAOYSA-N	408.436	-0.495	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cnn(CCOC)c2)c1=O	743729371	YXPKVZJPHXRYRL-UHFFFAOYSA-N	417.491	-0.796	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(C(=O)CN2CCN(S(C)(=O)=O)CC2)[C@@H](C#N)C1	759475638	VWOPQXFNCMLLAV-AWEZNQCLSA-N	415.516	-0.465	30	20	HBED	
CC(=O)N1CCN(C(=O)COC(=O)CNS(=O)(=O)c2ccccc2C#N)CC1	769198993	DUCIKVNVMCIWDG-UHFFFAOYSA-N	408.436	-0.930	30	20	HBED	
N#C[C@H]1CN(C(=O)C(=O)Nc2cccc(CN3CCNC(=O)C3)c2)CCN1C1CC1	812966664	UQUFQGUAQLDVDN-SFHVURJKSA-N	410.478	-0.244	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2csc(C)n2)c1=O	838223014	PHZPKUVQBOARAQ-UHFFFAOYSA-N	420.516	-0.317	30	20	HBED	
N#Cc1cccc(OCC(=O)OCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1	919417359	HPHHHSGQQHBEDD-MRXNPFEDSA-N	421.475	-0.188	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)CC[S@@](=O)CC)C2)C1	1778812999	FBFZLDFQZRSACH-KKONUNOHSA-N	411.524	-0.167	30	20	HBED	
C[C@H](NC=O)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C(C)(C)NCCC#N)C2	1780722723	TXCYWJKOMYIHCB-RZQQEMMASA-N	407.515	-0.083	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](O)Cc3ccccc3)C[C@@H]21	1791077532	DYNVBSURKGHMJA-XSLAGTTESA-N	400.431	-0.342	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COc1ccc(O)nn1)C2	1793346374	NTAXGLXXFLLWIA-FLTUCWPJSA-N	404.423	-0.811	30	20	HBED	
CN(C)c1cccc(OCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)c1	1793858849	VKDDBOXIMWQUOT-USGNIVHTSA-N	415.446	-0.191	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)[C@H]3CCC(=O)N3)c2c1	1795390550	GGLAXMUTONXUBR-ZDFLXESQSA-N	422.445	-0.084	30	20	HBED	
O=C(CCn1cncn1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2	1801260618	DFSPBLXXCQNWEQ-XVIIJPPUSA-N	400.439	-0.030	30	20	HBED	
O=C(O)C#CC(=O)Nc1cc([C@H]2CCCCN2C(=O)[C@H](O)N2CCOCC2)[nH]n1	1822201466	JLVLJTJKWADOKT-DYVFJYSZSA-N	405.411	-0.860	30	20	HBED	
C=CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)NS(=O)(=O)CC)CCO2	1831330267	VJGFXMNRFAFVAP-WMLDXEAASA-N	403.501	-0.653	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCS(C)(=O)=O)C2)C1	1831497163	AQKCMVTWMGKTOH-NVXWUHKLSA-N	422.569	-0.168	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCc1ccc(F)nc1)CCO2	1832837964	JAKBILZAKSNDPI-HXUWFJFHSA-N	419.409	-0.302	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnc(C)nc3)CCO2)C1	1833808443	OWYAVYDWGUFNFD-MGPUTAFESA-N	402.451	-0.107	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ncnn3C)C2)C1	1837394962	MLXUZIQUMFWWIZ-KUHUBIRLSA-N	407.471	-0.542	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3nnc(C)o3)C2)C1	1837398008	ZMWDXXKNHOFHJU-MGPUTAFESA-N	422.482	-0.050	30	20	HBED	
Cc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cc1O	1839268045	SKEUDSGBOGKFHD-HXUWFJFHSA-N	402.403	-0.141	30	20	HBED	
C[C@@H](O)C(=O)N1CCOC[C@]2(CN(C(=O)c3n[nH]c4ccc(C#N)cc34)CCO2)C1	1839489304	QGCJRPQSVBJYFX-ZUOKHONESA-N	413.434	-0.115	30	20	HBED	
CCN(CC)C[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1839679720	ODYLSEFBCRKQSA-JXFKEZNVSA-N	409.483	-0.491	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3nnsc3C3CC3)C2)C1	1840042761	NGANSUIHDSYHPC-GOSISDBHSA-N	420.447	-0.427	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)CNC(=O)OC)CCO2)C1	1840320688	VWGDQWDVRLFGQU-AUUYWEPGSA-N	413.471	-0.628	30	20	HBED	
N#CCCn1ccc(NC(=O)C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)n1	444568910	JZAHKKGXKNRGTP-UHFFFAOYSA-N	409.450	0.200	30	20	HBED	
CS(=O)(=O)N1CCN(CC(=O)N2CCN(c3ccc(C#N)cc3F)CC2)CC1	469487780	LDHREKPXCGGRPS-UHFFFAOYSA-N	409.487	-0.077	30	20	HBED	
COC(=O)c1cccc(CN2CCN(C(=O)C(=O)N3CCOCC3)CC2)c1C#N	534487236	ASFJCXWQXVVWCE-UHFFFAOYSA-N	400.435	-0.152	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)c1	555586274	KPXHAIVZGHADSE-INIZCTEOSA-N	406.464	-0.314	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)N[C@H]1CCN(CC(F)(F)F)C1	557070345	CMTVCSIXYYKZKA-JTQLQIEISA-N	401.393	0.007	30	20	HBED	
CN1C(=O)NC2(CCN(C(=O)CNS(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O	574850250	RAZXPOQTBOYIFF-UHFFFAOYSA-N	405.436	-0.621	30	20	HBED	
COc1ccc(F)cc1C=c1sc(=C(C#N)C(=O)NC(C)C)n(CC(N)=O)c1=O	584027255	PVSNFSAXJKVQFN-UHFFFAOYSA-N	418.450	-0.430	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)C(=O)NCCOC[C@H]3CCOC3)C2=O)cc1	588108397	JJONDXZARKKRFC-ROUUACIJSA-N	414.462	-0.055	30	20	HBED	
CS(=O)(=O)NC1CC(NC(=O)CC[C@@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)C1	619778111	ARTWCKRFMKKPEC-PIMMBPRGSA-N	419.463	-0.040	30	20	HBED	
C[C@@H](CC(=O)NCCCNS(C)(=O)=O)/N=C1/NS(=O)(=O)c2ccccc21	742520006	BBVQHTJFZGWOEE-NSHDSACASA-N	402.498	-0.441	30	20	HBED	
CC(C)OCCS(=O)(=O)N1CCN(C(=O)C(=O)Nc2cnn(CC#N)c2)CC1	746432723	PMBFACGJNADTKX-UHFFFAOYSA-N	412.472	-0.756	30	20	HBED	
CCCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2c[nH]c(C(=O)OC)c2)c1=O	753360058	UDUICBUMIHJXLW-UHFFFAOYSA-N	418.475	-0.300	30	20	HBED	
COCCNC(=O)[C@H]1CC[C@H](C)N(C(=O)C(=O)NCCNc2ncccc2C#N)C1	787755483	MFCFTOYXCZOSBG-HOCLYGCPSA-N	416.482	-0.129	30	20	HBED	
CCN1CCN(C(=O)[C@@H](C)OC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	916622071	PQTAIYLTAFCKOF-CYBMUJFWSA-N	408.480	-0.179	30	20	HBED	
CNC(=O)[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2Cc2nncn2C)CCO1	1299133871	NHRGKODRGRAPGL-HNNXBMFYSA-N	407.438	-0.055	30	20	HBED	
CCO[C@]1(c2nnc(N3CCO[C@H](C#N)C3)n2CCS(=O)(=O)NC)CCOC1	1547919175	KTADELFCHBIWEL-CZUORRHYSA-N	414.488	-0.792	30	20	HBED	
CN(C)S(=O)(=O)CCS(=O)(=O)NC1CCN(c2ccc(C#N)cn2)CC1	1661916870	WMFAFPLPSXDFJG-UHFFFAOYSA-N	401.514	-0.267	30	20	HBED	
CNS(=O)(=O)CCn1c(-c2ccc[nH]2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1729740373	DEAYANNWFMVGMP-AWEZNQCLSA-N	404.500	-0.001	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H](C)ON=C(C)C)CCO2	1779318916	NAXNRPLQMBCYLR-ALKREAHSSA-N	412.487	-0.232	30	20	HBED	
CN(CC(=O)N1CCO[C@@]2(CCN(C(=O)c3ccc(C#N)cc3)C2)C1)C(=O)C(=O)O	1780699307	CHDPYXHMZZYFQU-FQEVSTJZSA-N	414.418	-0.455	30	20	HBED	
C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC)CCO2	1783056020	KWCGRURPSFTILL-JLTOFOAXSA-N	423.466	-0.094	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCN(C)CC3)C[C@@H]21	1788575606	ZJOBLMYLTXWTBP-VJANTYMQSA-N	422.570	-0.213	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccnc1C(N)=O	1794268924	VAVDLIYTHAWKFJ-XRGAULLZSA-N	416.478	-0.043	30	20	HBED	
C=CCCc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CNC(=N)N)c(O)n1	1795536224	NWNSCLDCNRURQQ-FVCICTRLSA-N	416.482	-0.408	30	20	HBED	
C=C1CC(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CS(=O)(=O)N2CCCC2)C1	1796436108	CIYBSOLQFQOLKU-ALXJQNPVSA-N	411.524	-0.032	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CCCS1(=O)=O	1800390037	SVKOPLGVBSVNPN-IBEHDNSVSA-N	400.497	-0.256	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2)n1cncn1	1801357860	WCZAXLNOBJXOPA-ATFYJCRSSA-N	420.470	-0.042	30	20	HBED	
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(C#N)CCC1)N1CCN(C)CC1	1801982804	DTVCVOPOXRMEHA-FJIDUMEYSA-N	403.527	-0.094	30	20	HBED	
C[C@@H](C#N)c1cccc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)C(O)O)CCO3)c1	1830404621	IKGNVTLCIQCRDF-VBKZILBWSA-N	403.435	-0.306	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CNC(=O)O3)CCO2)C1	1831575955	AHUCKIBJHQTNCC-LRDDRELGSA-N	403.382	-0.237	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3noc(C)n3)CCO2)C1	1832919957	AYUIYFXRHSKMAU-LIRRHRJNSA-N	406.439	-0.585	30	20	HBED	
Cn1c(C(=O)N2CCO[C@]3(COCCN(C(=O)C4(C#N)CC4)C3)C2)cccc1=O	1833870215	SDLGDKMTMZWSCT-HXUWFJFHSA-N	400.435	-0.241	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCCCC3)CCO2)C1	1835372579	UMLFJLLMBNXNBV-NQIIRXRSSA-N	407.511	-0.033	30	20	HBED	
CN1CCN(CCC(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC4CC4)C3)C2)CC1	1835400604	XRFFWDNVTDPERP-JOCHJYFZSA-N	418.538	-0.506	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cnc[nH]3)C2)C1	1835674795	OCIJGTQWUHORSA-FQEVSTJZSA-N	418.498	-0.310	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C[C@H](NC)C(=O)O)CCO2)C1	1835751730	IDGZOQKTWCKESQ-ZRGWGRIASA-N	413.471	-0.903	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1837375929	URFLQTVVPASEEU-IFXJQAMLSA-N	409.487	-0.300	30	20	HBED	
CC(=O)N(C)[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838736133	MBRPZNRYQWCYSB-XOBRGWDASA-N	417.466	-0.177	30	20	HBED	
COc1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C4(C#N)CC4)C3)C2)nn1C	1838833485	XXCFQHJCTSEWQA-IBGZPJMESA-N	403.439	-0.198	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc(C#N)cc1)CCO2	1838950263	QDXWKROCMQERNY-LJQANCHMSA-N	421.475	-0.327	30	20	HBED	
CCN(CC)C[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044830	ZTBXTQIUTQONRG-JXFKEZNVSA-N	409.483	-0.491	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)CS(C)(=O)=O)C2)C1	1840166653	VRPANFURUCAWSW-VQIMIIECSA-N	414.524	-0.073	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C2)C1	1840840274	JCGLLNSTTDGHJJ-SFHVURJKSA-N	405.411	-0.339	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CC2(CCCN2C(=O)[C@H](O)N2CCOCC2)C1	1844296205	QIRMXDHMTZGYJK-UIPUUYQRSA-N	410.471	-0.631	30	20	HBED	
CCN(C[C@H](C)C#N)S(=O)(=O)NC1CCN(S(=O)(=O)c2cnn(C)c2)CC1	410161072	ICKGSQRGEAYTJB-CYBMUJFWSA-N	418.545	-0.111	30	20	HBED	
CO[C@H]1C[C@@H](C(N)=O)N(C(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)C1	502739710	MJYCFCXRWTVNPA-FZMZJTMJSA-N	400.370	-0.077	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)N1CCC[C@@]3(CCCCO3)[C@H]1C#N)c(=O)n2C	505840092	WKTAVDXYUQMRLO-YJYMSZOUSA-N	400.439	-0.112	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)cc1Cl	508150760	UEUABYACXBUHKF-GJZGRUSLSA-N	419.912	-0.012	30	20	HBED	
C[C@H](CC#N)N(C)S(=O)(=O)N1CCN(S(=O)(=O)N(C)[C@H](C)CC#N)CC1	509428444	DIOVWSPKXSPFDG-ZIAGYGMSSA-N	406.534	-0.438	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NCCCOC)sc(=Cc2ccnn2C)c1=O	523732853	KTBBXKMYCNZYFL-UHFFFAOYSA-N	419.507	-0.664	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(F)cc2Cl)c(=O)n1CC(N)=O	532265982	MEZMAXYQIZBCSX-UHFFFAOYSA-N	420.853	-0.007	30	20	HBED	
C=CCSCCNC(=O)C(=O)N1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1	557017869	YVPJHYSOUDXRJC-UHFFFAOYSA-N	415.541	-0.403	30	20	HBED	
COc1ccc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CC(N)=O)c2=O)cc1	608911537	IJELBFUHVFQJFJ-UHFFFAOYSA-N	400.460	-0.569	30	20	HBED	
Cc1ccc(C(=O)NCCCN2CCC[C@@H]2C(N)=O)cc1S(=O)(=O)NCC#N	609414533	WTMFOEKBXPSZEU-OAHLLOKOSA-N	407.496	-0.134	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)Cn2c(=O)oc3cc(S(N)(=O)=O)ccc32)CC1	609458656	HJAZPVLOZAIFTE-HNNXBMFYSA-N	421.479	-0.066	30	20	HBED	
CN(C)S(=O)(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)CC1	610756925	IVLLBESAQSKHCR-UHFFFAOYSA-N	403.442	-0.421	30	20	HBED	
C[C@]1(c2cccc(C#N)c2)NC(=O)N(CN2CCN(C(=O)C(=O)NC3CC3)CC2)C1=O	725767189	KGGTWIGAOIVENI-OAQYLSRUSA-N	424.461	-0.294	30	20	HBED	
CC(=NN=c1nc2[nH][nH]cc-2c(O)n1)c1ccc(S(=O)(=O)N2CCNCC2)cc1	731154426	LBGRYPWYSZQKLZ-UHFFFAOYSA-N	416.467	-0.138	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(C(=O)c3ccccc3)CC2)c1=O	732462288	JMKLPEPWUYNETP-UHFFFAOYSA-N	411.462	-0.041	30	20	HBED	
CC(=NNCCS(C)(=O)=O)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1	733203804	AIYXEIWCMKFCDJ-UHFFFAOYSA-N	411.527	-0.230	30	20	HBED	
COCCn1cc(C=c2sc(=C(C#N)C(=O)NC3CCCC3)n(C)c2=O)cn1	743727145	BAXHLQWBWCOAJX-UHFFFAOYSA-N	401.492	-0.148	30	20	HBED	
N#Cc1cncc(S(=O)(=O)NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1	813981763	WNBWREYXPMAWOP-UHFFFAOYSA-N	406.401	-0.397	30	20	HBED	
CCc1nnc(N2CCN(c3ccc(C#N)cn3)CC2)n1CCS(=O)(=O)NC	1293100850	QNWXYQFRIHELFA-UHFFFAOYSA-N	404.500	-0.017	30	20	HBED	
CCOC(=O)COc1ccc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1	1324155499	GRNLOCPOUFOZCF-UHFFFAOYSA-N	424.435	-0.662	30	20	HBED	
CN(C)S(=O)(=O)c1cccc2c1CCN(C(=O)Cn1cc(C#N)c(O)nc1=O)C2	1556574704	UDVKUCANQBKPNC-UHFFFAOYSA-N	417.447	-0.344	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N1CC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1779278257	LTBKUPQFCDKMGZ-MGPUTAFESA-N	405.499	-0.211	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CCO[C@@]2(CCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1780335119	OGOPCTWRWJLUMS-KBXCAEBGSA-N	405.411	-0.606	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](C)S)C2)C1	1783893764	PNOYKOPONQGDAT-PZSREKOKSA-N	402.469	-0.371	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2cc3n(n2)CCNC3=O)c1	1794974569	RKOMAOMNWOWWEH-FVCICTRLSA-N	423.433	-0.657	30	20	HBED	
N#CCC(=O)N1CC[C@H](CNC(=O)CN2CCS(=O)(=O)CC2)[C@@H]1c1cccnc1	1804195560	ZVSJQUMQENVTHT-APWZRJJASA-N	419.507	-0.269	30	20	HBED	
COc1cc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC4CC4)CCO3)C2)nn1C	1831217917	DBLVAHGXGXWOSI-HXUWFJFHSA-N	402.451	-0.088	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccnc(C)n3)C2)C1	1831392141	JHXBULNSFAECHP-YWZLYKJASA-N	402.451	-0.107	30	20	HBED	
Cc1cc(CCC(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)ccn1	1832628125	WKQAWYCZXBITQG-NRFANRHFSA-N	415.446	-0.133	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCc3cnc[nH]3)CCO2)C1	1832804858	LAILCECIQXZSEW-JXFKEZNVSA-N	404.467	-0.163	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(O)n(C)n3)CCO2)C1	1833409962	TXMAPQHDNYSTMP-AUUYWEPGSA-N	423.470	-0.003	30	20	HBED	
Cc1nc(C)c(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)s1	1834079472	PBPXDRUJIBKTTB-SFHVURJKSA-N	407.448	-0.082	30	20	HBED	
Cn1cccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)c1=O	1835338637	OCTZSFYBKNXMGV-FQEVSTJZSA-N	400.435	-0.241	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnc(N)s3)CCO2)C1	1835840888	YPCNZOYGUFJCOX-ACJLOTCBSA-N	408.480	-0.166	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)Cn4cncn4)CCO3)C2)cc1	1836136652	AFGMSOTVAXVYFJ-HXUWFJFHSA-N	410.434	-0.080	30	20	HBED	
COCc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1	1838519279	FIKNKDKPTBEIQU-IBGZPJMESA-N	405.407	-0.681	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)n[nH]3)C2)C1	1839225084	XIELIFGTMRKTBP-ACJLOTCBSA-N	409.443	-0.014	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](O)Cc1ccccc1)CCO2	1839960902	SNYYSYFJGGXCLE-UWJYYQICSA-N	416.430	-0.866	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3snnc3C3CC3)C2)C1	1840042821	PQMRXDKQXSIYKW-GOSISDBHSA-N	420.447	-0.427	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)c3ccco3)C2)C1	1840159512	GNFYYFQRDBUHFF-ACJLOTCBSA-N	411.480	-0.216	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CCNC(=O)C3)CCO2)C1	1840230782	VBLYINLBWJMNEY-XFQAVAEZSA-N	423.510	-0.458	30	20	HBED	
COC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC12CN(C(=O)C#CC(=O)O)C2	1843384904	NTICMMHSGKBTCL-ZDUSSCGKSA-N	409.439	-0.183	30	20	HBED	
O=C1NC(=O)[C@@H](CC(=O)N2CC3(CCCN3C(=O)/C=N/O[C@@H]3CCCCO3)C2)N1	1844299455	XFFWTYGZGMPWGL-OTZDHQQFSA-N	407.427	-0.683	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccc(S(=O)(=O)CCOC)cc2)C1=O	429345503	QBFAOWJZHKSKNU-UHFFFAOYSA-N	423.447	-0.300	30	20	HBED	
COC(=O)[C@H](NC(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1)c1ccn(C)n1	470750927	GXYPKTDMPKPBBP-IAQYHMDHSA-N	405.436	-0.011	30	20	HBED	
Cc1ccc(C(=O)N2CCN(C(C)(C)C(N)=O)CC2)cc1S(=O)(=O)NCC#N	477379284	ZLDPSYHQKLJINI-UHFFFAOYSA-N	407.496	-0.181	30	20	HBED	
N#Cc1ccc(NC(=O)C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1F	567800773	GFPMOHPLSVSVOU-UHFFFAOYSA-N	403.414	-0.361	30	20	HBED	
C#CCNC(=O)C1CCN(CC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)CC1	747820178	LVXFUXJVHYESJI-UHFFFAOYSA-N	403.483	-0.020	30	20	HBED	
C#CCOc1cc(F)ccc1NC(=O)C(=O)NCCNS(=O)(=O)NC(C)C	760367300	JNJFUHZGZGZLFE-UHFFFAOYSA-N	400.432	-0.275	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)N(C)Cc2ccc(N(C)C)cc2)CC1	761024380	NDEXHWBDVSYLGL-UHFFFAOYSA-N	407.540	-0.204	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCCC[C@@H]1CS(N)(=O)=O	769586982	RYRBOIASENOGEE-GXTWGEPZSA-N	414.509	-0.105	30	20	HBED	
C=CCS(=O)(=O)NC(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	772720363	KPTDNGSHODKONF-UHFFFAOYSA-N	418.493	-0.109	30	20	HBED	
C#CCNc1nc(NCCN2CCN(C)CC2)nc(NCCN2CCN(C)CC2)n1	804338046	HAIOPDDJPSKFSW-UHFFFAOYSA-N	416.578	-0.765	30	20	HBED	
COC(=O)CCCn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2cnn(C)c2)c1=O	839329880	WTDQHEJLBGREAT-UHFFFAOYSA-N	415.475	-0.622	30	20	HBED	
CS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1505144848	MVLYOOZIVVVTED-KBPBESRZSA-N	407.500	-0.550	30	20	HBED	
NC[C@H](N)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC2(O)CCCCC2)C1	1779395075	GUCTTZKVXYZNJE-SQGPQFPESA-N	406.527	-0.515	30	20	HBED	
O=C(C#Cc1ccccc1)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3C(=O)C=CC3=O)C[C@@H]21	1786564445	YLPXYUSBKVHKCQ-FHWLQOOXSA-N	421.453	-0.057	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CS(C)(=O)=O)C[C@@H]21	1786858129	LMOSEEWFCBOWBV-KKUMJFAQSA-N	414.528	-0.707	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc[n+]([O-])cc3)[C@H]2C1	1789094514	JLIGDZRAIOVLPI-MHBWLJGSSA-N	414.462	-0.228	30	20	HBED	
C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21	1791156642	LVFVGGSBTSLFEM-QPSCCSFWSA-N	423.466	-0.033	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccnnc1O)C2	1792490217	PPBUPMOEPWXYGR-CYLMYCJOSA-N	401.423	-0.756	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCn1cncn1)C2	1797743226	WCAQPBHWABATLS-KTZVYDJMSA-N	403.487	-0.271	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(C#N)CC1)C2	1797784294	GIMNMBXGTXAKIP-QKPAOTATSA-N	407.423	-0.625	30	20	HBED	
N#CCC(=O)NC[C@H]1CCN(C(=O)CN2CCS(=O)(=O)CC2)[C@H]1c1cccnc1	1806279663	CMTZHKGYDHMAFH-APWZRJJASA-N	419.507	-0.269	30	20	HBED	
O=C(O)C#CC(=O)N1CCC([C@@H]2CCCCN2C(=O)C[C@H]2NC(=O)NC2=O)CC1	1825077662	PRFJCYVHEBFFBZ-KGLIPLIRSA-N	404.423	-0.708	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)c1cc(O)nc(O)n1)CC2	1825665301	BSEIQLANPXCZQI-SSDOTTSWSA-N	403.376	-0.342	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(O)nc3)C2)C1	1831396295	DFPRNFCJGSTKFD-FOIQADDNSA-N	403.435	-0.105	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccnnc3)C2)C1	1835673134	XKCZEEXWTRCHLK-FQEVSTJZSA-N	416.482	-0.172	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCOC[C@@]2(C1)CN(C(=O)Cn1cncn1)CCO2	1836136073	LOVHBEXZPYOKJB-ZKSMDFIPSA-N	416.438	-0.553	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](N)CCC(N)=O)C2)C1	1837305506	CLJRMXDAQPCOBT-XGHQBKJUSA-N	422.526	-0.196	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1837376551	BWCZAEGMNULREB-AUUYWEPGSA-N	407.471	-0.546	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3c(F)cncc3F)C2)C1	1840042141	CSWNJDHYHIQVOY-GOSISDBHSA-N	409.345	-0.482	30	20	HBED	
Cc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c(O)n1	1840043321	SAEJEBSHJLHANB-LJQANCHMSA-N	403.391	-0.746	30	20	HBED	
C=CCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](Cc3cnc[nH]3)NC(C)=O)C2)C1	1840175977	PQLMDDWOIWWUED-XLIONFOSSA-N	419.482	-0.511	30	20	HBED	
N#Cc1ccc(C(=O)N2CCCC23CN(C(=O)c2cc(=O)n4[nH]nnc4n2)C3)cc1	1844928209	AUEIYBGXQWPLIM-UHFFFAOYSA-N	404.390	-0.185	30	20	HBED	
CCN(CCC#N)S(=O)(=O)NC1CCN(S(=O)(=O)N2CCOCC2)CC1	410147233	IYBPBSNTRTZUFT-UHFFFAOYSA-N	409.534	-0.902	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@H]1CCCN1S(C)(=O)=O	510216631	YZABHRYLQCSQEQ-TZMCWYRMSA-N	414.509	-0.235	30	20	HBED	
CC#CCN(C)C(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	577652452	LGKCXSMHIQPCGI-AWEZNQCLSA-N	409.464	-0.148	30	20	HBED	
N#CCNC(=O)CNC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	578779003	AVALIGLCXLKYFD-CQSZACIVSA-N	409.424	-0.106	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)NCC(=O)N[C@@H](C)c2ccc(F)cc2)CC1	744394750	JVELRUKDYJINNQ-INIZCTEOSA-N	417.485	-0.514	30	20	HBED	
C#C[C@H](CC)NC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	760528593	CXGDOYOARKQJLG-TZMCWYRMSA-N	409.464	-0.102	30	20	HBED	
C#C[C@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1)[C@@H]1CCCO1	773556644	HEMBJOGFFZFJMT-STQMWFEESA-N	410.452	-0.425	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C3=CC=CN4CCS(=O)(=O)N=C34)CC2)c1C#N	788261107	GUUHXBMRIVWNEU-UHFFFAOYSA-N	415.479	-0.254	30	20	HBED	
C#CCC[C@H](O)CNC(=O)C(=O)Nc1ccc(OC)c(S(=O)(=O)NC2CC2)c1	799283286	BXKVEUCKNLNQAS-AWEZNQCLSA-N	409.464	-0.035	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NCc1cccc(S(=O)(=O)NCCOC)c1)[C@H]1CCCO1	806208601	WYTUMDXMPLQSDF-DLBZAZTESA-N	423.491	-0.476	30	20	HBED	
C[C@H](OC(=O)C/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CCC[C@H](C(N)=O)C1	831249965	KSCQENDDFURWHR-RYUDHWBXSA-N	422.463	-0.619	30	20	HBED	
C=CCNS(=O)(=O)c1cc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)OC)ccc1F	918079456	HUGASHMJPKNICS-ZDUSSCGKSA-N	413.427	-0.206	30	20	HBED	
C=CCn1nnn(CN2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)c1=S	921045820	NALSDZIGTYSYCX-GFCCVEGCSA-N	422.558	-0.913	30	20	HBED	
Cc1nn(C)c(N2CCN(c3nnc([C@@H](C)NS(C)(=O)=O)n3C)CC2)c1C#N	1322675957	NEOCFPCJJNVLEU-GFCCVEGCSA-N	407.504	-0.335	30	20	HBED	
NS(=O)(=O)C[C@H]1CCCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1	1325157099	DVKYHSYNJUTCTC-NSHDSACASA-N	400.482	-0.748	30	20	HBED	
CC(=O)N1CCN(CCn2c([C@@H]3CCC(=O)N3)nnc2N2CC[C@](F)(C#N)C2)CC1	1749883492	XLCQPVWUMIVENP-KXBFYZLASA-N	418.477	-0.165	30	20	HBED	
CS(=O)(=O)NCCn1c(-c2cnccn2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1770360601	KWZUUPJNBHNSPN-AWEZNQCLSA-N	417.499	-0.539	30	20	HBED	
CC(=O)NCCC(=O)N1CCO[C@]2(CCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1779105318	BZYNQOLDAVYNAC-YWNAFCPWSA-N	410.471	-0.129	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1ccc3nc(CO)[nH]c3c1)CCO2	1783561694	GNBCOKUEJPVGLY-HXUWFJFHSA-N	412.402	-0.413	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(CCN(C(=O)Cn3cc(C)c(O)nc3=O)C2)C1	1785354688	QQVBFAGXZSSMMI-HXUWFJFHSA-N	402.451	-0.109	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCOCC3)[C@H]2C1	1786725158	SBSVBWKLLBUVBW-BZSNNMDCSA-N	423.510	-0.192	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccnn1CC)C2	1792485144	DMEMALHEIZCYKU-XOGJXXCJSA-N	401.467	-0.035	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccc(=O)n1O	1794358339	SIRCONRVTJELEN-XOIINTDNSA-N	417.466	-0.429	30	20	HBED	
CS(=O)(=O)Cc1ncccc1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CC#N	1795078024	KFFFLJLWICQDSO-FVCICTRLSA-N	406.464	-0.257	30	20	HBED	
CNC(=S)NCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1797754645	GPXZJWPWMCPGSE-XVAHYZHKSA-N	424.571	-0.468	30	20	HBED	
N#Cc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2nccnc2C(N)=O)C3)cc1	1798922329	MSOOOJIGLSMIQZ-MUJYYYPQSA-N	420.429	-0.036	30	20	HBED	
Cc1nc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC4CC4)CCO3)C2)c(=O)[nH]c1C	1831208983	FBFKRVKANNIFND-NRFANRHFSA-N	414.462	-0.130	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1831340279	JQEXTIKGZDPRCV-GOSISDBHSA-N	424.479	-0.609	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C(=O)OC)CC3)C2)C1	1831434150	REOMRRUSTXXZNT-KXBFYZLASA-N	410.467	-0.013	30	20	HBED	
Cn1cccc1C(=O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835347704	CRQRYQXVVOGTTE-HXUWFJFHSA-N	400.435	-0.032	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(C)[nH]n1)CCO2	1838653611	MGHSICAYMYLHHD-FBQMEGEOSA-N	417.466	-0.353	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3C(=O)C=CC3=O)CCO2)C1	1840263986	BYCGKCUJWDYGJE-FOIQADDNSA-N	405.451	-0.420	30	20	HBED	
C=C(C)[C@H]1OCC[C@H]1CNC(=O)C(=O)N1CCN(CC(=O)Nc2cc(C)on2)CC1	430414389	MPBCBAMNFWLGIE-MAUKXSAKSA-N	419.482	0.163	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(C(=O)CN(C)C)CC1	480324315	HOARJEBLPHLUHH-CQSZACIVSA-N	407.496	-0.543	30	20	HBED	
CCS(=O)(=O)N(C)CCCNC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1	550947110	VXALNPPMQIXEDU-UHFFFAOYSA-N	422.511	-0.610	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)NCCN1CCN(C)C(C)(C)C1	554555100	JKTKRFHNHJAILF-UHFFFAOYSA-N	404.519	-0.603	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)NC[C@@H]2CCC[C@@]23NC(=O)NC3=O)c1	569057378	RIQNHLLFRRTWAE-YVEFUNNKSA-N	405.436	-0.669	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2ccc(OCCOC)cc2)c(=O)n1CCOC	730564665	OABPAWGSHRNJSV-UHFFFAOYSA-N	417.487	-0.170	30	20	HBED	
N#C[C@H](C(=O)CCN1C(=O)COc2ccccc21)C(=O)N1CCS(=O)(=O)CC1	732910266	NUDKHHCJZOMABO-CYBMUJFWSA-N	405.432	-0.232	30	20	HBED	
C[C@H](CC(=O)N1CCN(C(=O)[C@@H](C)O)CC1)/N=C1/NS(=O)(=O)c2ccccc21	766022366	CDCVBXCDQXEDQF-CHWSQXEVSA-N	408.480	-0.445	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC2CN(C(=O)OC)C2)cc1	774474798	BGVTYAKGTXYFGI-UHFFFAOYSA-N	410.452	-0.002	30	20	HBED	
C#CCN(CC#C)C(=O)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	784870810	CAGDFKGBKBVWSR-UHFFFAOYSA-N	419.459	-0.250	30	20	HBED	
N#CCCOCCN1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1	815063351	JCBIKTRCWLQBRB-UHFFFAOYSA-N	402.498	-0.429	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)c2c(OC)ccc(S(N)(=O)=O)c2OC)CC1	1321456744	FYNCHZMINXAGLG-UHFFFAOYSA-N	409.464	-0.047	30	20	HBED	
COc1ccccc1C(=O)N[C@H](CCS(C)(=O)=O)C(=O)N1CCN(CC#N)CC1	1339397268	SQBHOMAODHYNFN-MRXNPFEDSA-N	422.507	-0.104	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](C)NC(=O)c3cnccn3)C2)C1	1779180987	BZIDWQPBWACPQU-ZJNRKIDTSA-N	407.496	-0.257	30	20	HBED	
NC[C@H](N)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)/C=N/O[C@@H]2CCCCO2)C1	1779422640	IHLOAYBTUHEUJP-WPBIIDGUSA-N	411.503	-0.685	30	20	HBED	
C=C(C(=O)N1CC[C@@]2(CN(C(=O)CN3CC(=O)NC3=O)CCO2)C1)C(F)(F)F	1783202280	GCYZKFCEMJLSEG-OAHLLOKOSA-N	404.345	-0.513	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](C)n3cnnn3)C2)C1	1784597794	MTJAESSKMJCXLG-RDTXWAMCSA-N	406.443	-0.427	30	20	HBED	
CC(=O)N(C)CCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1793746901	QDBWVNXAMVZLKM-FQWVCGABSA-N	424.498	-0.027	30	20	HBED	
COc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C(C)(C)NCCC#N)nn1	1795599400	BCFDUJVHAIFSBP-XOIINTDNSA-N	416.482	-0.030	30	20	HBED	
COCCOCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@H]1CCCCO1	1797811554	OQPFMZJKHWQMKY-XUWDSBLOSA-N	413.471	-0.232	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)Cc1cn2c(nc1=O)SCC2	1799843853	AWXIDTNTYSZNFA-BTTYYORXSA-N	416.459	-0.382	30	20	HBED	
N#Cc1cc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@@H]2CNC(=O)C2)ccc1F	1800526048	QYCBZLBAZGXESJ-MFCZKXCZSA-N	414.437	-0.034	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1CC1)C2	1801283985	NNUQUWPRSXDLKN-YNVMFWSZSA-N	413.478	-0.540	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN(CCO)CCO	1801734259	LBXQPGRSMBYRRM-BJWYYQGGSA-N	411.499	-0.579	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCSCC3)CCO2)C1	1829717256	SEBAFKBJQBBHSD-WMLDXEAASA-N	403.570	-0.190	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3coc(C)n3)C2)C1	1829764371	KMQJCYQQYRJUDO-BBIZLLLXSA-N	418.450	-0.089	30	20	HBED	
CN(C)C(=O)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3ccc(C#N)cc3)CCO2)C1	1829902544	SZXDFEJTVHLPAF-OAQYLSRUSA-N	414.462	-0.355	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H]3CCC(=O)NC3)CCO2)C1	1829957106	ZLJBEHVJEMPNTG-GQIGUUNPSA-N	424.498	-0.230	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCOC3=O)CCO2)C1	1831012886	GZOFEHQFUNYLLK-KXBFYZLASA-N	411.455	-0.514	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCC(=O)NC3)C2)C1	1831387215	FFIMAAYZIAMKOE-GQIGUUNPSA-N	407.467	-0.993	30	20	HBED	
CC(C)(C#N)C(=O)NC1CCN(C2CCN(C(=O)[C@H](O)N3CCOCC3)CC2)CC1	1833149454	KYSGQAVNBNZSLN-IBGZPJMESA-N	421.542	-0.242	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)Cc1cccc(Cl)n1)CCO2	1833179049	WUKDKPYSFHEPDT-IBGZPJMESA-N	421.837	-0.178	30	20	HBED	
CCC(=O)N[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1833423124	ZFRIMENCTMUUMU-AWEZNQCLSA-N	406.483	-0.439	30	20	HBED	
Cn1cccc(C(=O)NC2CCN(C3CCN(C(=O)C#CC(=O)O)CC3)CC2)c1=O	1833586164	IUZLMGSKBHBLLC-UHFFFAOYSA-N	414.462	-0.342	30	20	HBED	
C#CC(=O)N1CCC(N2CCC(NC(=O)[C@H](C)[C@H]3SC(=N)NC3=O)CC2)CC1	1835114610	PJZIWUYBPHKSHM-MLGOLLRUSA-N	405.524	-0.006	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)/C(C)=C/OC)CCO2	1837256556	WIPLMCLFOKLQPS-FDELDWMUSA-N	407.467	-0.149	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3cnc[nH]3)C2)C1	1839173609	BGNDNTBYLCXRML-HXUWFJFHSA-N	420.466	-0.082	30	20	HBED	
C[C@@H](Oc1ccccc1)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1839219328	FTZNSHZTKGWUTQ-IIBYNOLFSA-N	416.430	-0.002	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3ccc(O)nn3)C2)C1	1840163264	FMLAIFKAJKRMDZ-SCLBCKFNSA-N	410.496	-0.111	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@@]3(CN(C(=O)CNC(N)=O)CCO3)C2)c1	1840920234	DPJPTVDLKGSTBJ-LJQANCHMSA-N	401.423	-0.703	30	20	HBED	
CS(=O)(=O)N1CCN(S(=O)(=O)N2CCO[C@@H](C#N)C2)Cc2ccccc21	409479195	WCTDBEFLLUHJBC-AWEZNQCLSA-N	400.482	-0.263	30	20	HBED	
C[C@@H](C#N)CN(C)S(=O)(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1	409563668	YSUSIUABMDQHRC-NSHDSACASA-N	405.458	-0.201	30	20	HBED	
CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3c(C)cnn3C)c(=O)n2CC)CC1	505701768	ZNNXKRPXQSPQIO-UHFFFAOYSA-N	414.535	-0.361	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCC([C@@]3(C)NC(=O)NC3=O)CC2)CC1	537049181	WSICOSVSHWUCJX-OXQOHEQNSA-N	404.515	-0.011	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)CCN1CCN(C(=O)[C@@H]2CCCO2)CC1	538255491	XRUGSIDMTLMSLU-KRWDZBQOSA-N	417.514	-0.032	30	20	HBED	
N#Cc1ncn(CCNC(=O)N2CCO[C@@H](CN3C(=O)c4ccccc4C3=O)C2)n1	554296721	MQLBIUZCAIEXGB-CYBMUJFWSA-N	409.406	-0.144	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@@H](C)c3nnc4n3CCC4)CC2)c1C#N	572785632	VHNHUYJUQBTUQB-ZDUSSCGKSA-N	411.470	-0.336	30	20	HBED	
C[C@@H]1CN(C(=O)C(=O)N[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)C[C@H](CO)O1	579766752	XDSQQSGLQJCISL-XYPHTWIQSA-N	400.435	-0.222	30	20	HBED	
CNC(=O)CNC(=S)NN=C(C)c1ccc(S(=O)(=O)N2CCNCC2)cc1	731927681	NNFGGNHQIWCVRM-UHFFFAOYSA-N	412.541	-0.785	30	20	HBED	
Cc1cc(C(=O)NCCN/C(O)=C2/N=CC=CC2=O)nc2c1c(=O)n(C)c(=O)n2C	737848550	PEXKANGYVVAZQI-VKAVYKQESA-N	412.406	-0.803	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)c2ccc(OC)c3c2OCC3=O)C1=O	811113335	MBNQUSZRSIZVMR-UHFFFAOYSA-N	416.342	-0.027	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC[C@H](n2cc(CO)nn2)C1)c1cc[nH]n1	818156613	RMEZHPHYWYXDKO-ZDUSSCGKSA-N	405.415	-0.359	30	20	HBED	
C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)C(=O)N(C)CCC#N	912686465	VCTQFSCRRZNOLX-ZDUSSCGKSA-N	422.463	-0.276	30	20	HBED	
Cc1c(C#N)c(=O)n(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)c(=O)n1C	1166615638	ZIGVYINQDOBNHK-AWEZNQCLSA-N	408.480	-0.315	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2nc3ccccn3n2)C1	1777815820	DCVCFEJFUCNRGV-JLTOFOAXSA-N	411.418	-0.055	30	20	HBED	
CS(=O)(=O)N1CCC(C(=O)N2CC[C@@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)CC1	1778115200	HPJQOVLALZGKKK-LJQANCHMSA-N	424.523	-0.208	30	20	HBED	
CN(C)C(=O)C(=O)N1CCO[C@@]2(CCN(C(=O)COc3ccccc3C#N)C2)C1	1785378526	HPEBTBUIWQUIDB-HXUWFJFHSA-N	400.435	-0.145	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)n3ccnn3)[C@H]2C1	1790638977	QEMBNDMRMMORKC-VNXRMSRUSA-N	416.482	-0.323	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1=NN(C)C(=O)CC1)C2	1797706642	LRQGMRHLCHNTSK-IARIHHJXSA-N	406.483	-0.243	30	20	HBED	
O=C1C[C@H](C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C/N=C/c2ccco2)CCN1	1797839066	GNLAPUHURRRLPM-WKORZCDLSA-N	402.451	-0.186	30	20	HBED	
C[C@H](NC=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1n[nH]c3ccc(C#N)cc13)C2	1799293178	MWMYUGCJBCEJCP-DPYKFYPSSA-N	410.434	-0.228	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1C(=O)C=CC1=O	1801120109	ZPZCWAGZYSGDFK-FLTUCWPJSA-N	406.439	-0.698	30	20	HBED	
CN1CCN(CC(=O)N[C@@H]2CCc3nc(NC(=O)C#CC(=O)O)sc3C2)CC1	1825666616	BBSFNEXDHNCUGN-GFCCVEGCSA-N	405.480	-0.610	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)c3ncnn3C)C2)C1	1831406283	DXMUGPXQDGIDHJ-LJQANCHMSA-N	407.471	-0.132	30	20	HBED	
N#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cn1cc([N+](=O)[O-])cn1)CCO2	1832796155	NKQKOMDTDNYBCW-QGZVFWFLSA-N	406.399	-0.449	30	20	HBED	
CN(C)c1ccncc1C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1833665539	WOSRHNKPJGPQTF-FQEVSTJZSA-N	416.434	-0.694	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC(OC2CCN(C(=O)[C@@H](N)CCC(N)=O)CC2)CC1	1836857258	JRHIPMOSUJNRKU-QAPCUYQASA-N	422.526	-0.384	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@@H](COC)NC(C)=O)CCO3)C1	1837728026	RPILURZUUGDHJW-XLIONFOSSA-N	409.483	-0.440	30	20	HBED	
CNc1nsnc1C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)S)CCO2	1840155657	BYNXQNXLDYLGIQ-ZUZCIYMTSA-N	401.514	-0.032	30	20	HBED	
C=CCC(=O)N1CCO[C@]2(COCCN(C(=O)c3n[nH]c4c3CS(=O)(=O)C4)C2)C1	1840172966	RYOAKUAFBLLZSX-GOSISDBHSA-N	424.479	-0.516	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccccc3)CC2)CCO1	409587688	XBEOYLDRDFPQCO-OAHLLOKOSA-N	414.509	-0.148	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(CCS(=O)(=O)c1ccc(C#N)cc1)C2	467286979	CBKGWXPBJJGMQQ-UHFFFAOYSA-N	418.479	-0.706	30	20	HBED	
C=CCn1c(CNC(=O)c2cccs2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1	508997285	JEGUSKYJVQTEDX-GFCCVEGCSA-N	415.479	-0.397	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2n[nH]c(CO)n2)CC1	527309213	QSQLFEAGGJDRAZ-UHFFFAOYSA-N	422.492	-0.206	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)Nc2cnn(CC(=O)NC3CC3)c2)cc1	558493905	YZDFIFDTTTXVGL-UHFFFAOYSA-N	402.436	-0.050	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@H](CCSC)NS(=O)(=O)CC)CC1	733149074	XUVOHKIBPHKJIL-HNNXBMFYSA-N	418.585	-0.669	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N[C@@H](C)COC)sc(=Cc2ccc(C#N)o2)c1=O	743725516	TYIVEQWWJWBCKN-LBPRGKRZSA-N	416.459	-0.325	30	20	HBED	
C#CCSCCNC(=O)C(=O)Nc1cnn(CC(=O)N2C[C@H](C)O[C@@H](C)C2)c1	762468180	BJVWTUSYJHUIMW-KBPBESRZSA-N	407.496	-0.060	30	20	HBED	
CNS(=O)(=O)CCNC(=O)[C@@H](CC(C)C)/N=C1/NS(=O)(=O)c2ccccc21	784706784	JGYQGCOLRAXWET-CYBMUJFWSA-N	416.525	-0.195	30	20	HBED	
C[C@]1(C[C@H]2CCCN2C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)NC(=O)NC1=O	804554886	IUAXYTBLESPACS-ADLMAVQZSA-N	419.463	-0.296	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCCC[C@H]2COC(=O)N[C@@H]2CCOC2)C1=O	804638125	FDULZEDYPPNEHO-KGLIPLIRSA-N	422.438	-0.141	30	20	HBED	
CN(C)C(=O)CNC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1	918246657	YNAHWPMARRCQPH-ZHZULCJRSA-N	409.468	-0.358	30	20	HBED	
C=CCn1c(C)nnc1S(=O)(=O)[C@@H](C)C(=O)N(CC)[C@H]1CCS(=O)(=O)C1	1116947058	WTUQSTRQPIWDIG-AAEUAGOBSA-N	404.514	-0.030	30	20	HBED	
CNC(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1503807005	RYEXMLISYLBAHO-HNNXBMFYSA-N	400.487	-0.173	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCO[C@H](C#N)C2)n1C[C@H]1CCCN1CCCO	1741679055	NWUIMUSMOYVZFJ-HZPDHXFCSA-N	405.503	-0.008	30	20	HBED	
COCCN(C)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](C#N)C1	1749774219	IVMJGCIRDRHDIT-KGLIPLIRSA-N	415.520	-0.805	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CCO[C@@]4(CCN(C(=O)C5=NNC(=O)C5)C4)C3)c2c1	1778941649	RAVVJVGNXHSFIV-HXUWFJFHSA-N	421.417	-0.246	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CCO[C@@]3(CCN(C(=O)[C@@H]4C[C@H](O)CN4)C3)C2)c1	1781045344	NYMGGFOITKOCTG-GZRFBZBPSA-N	402.426	-0.136	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(O)ncn3)C[C@@H]21	1783529296	KCWZUOAYNAVVPI-MYVDIJBLSA-N	415.450	-0.366	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)COCCOC)C[C@@H]21	1783530360	UXTHOHVJGKPBME-YPHDOGSUSA-N	409.483	-0.513	30	20	HBED	
CN1CCN(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)c4cc(C#N)c[nH]4)[C@H]3C2)CC1	1789344622	KSARMWFIODDLRB-LNLFQRSKSA-N	414.510	-0.273	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1ccccc1=O)C2	1799304915	IOFCTDQIQJCBTB-CWPLJXCYSA-N	417.462	-0.053	30	20	HBED	
C=CC[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCS(=O)(=O)CC1)C2	1800488283	VPGQWEXMOAOEFW-XLMAVXFVSA-N	413.540	-0.481	30	20	HBED	
N#CCc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CN2C(=O)C=CC2=O)cc1	1801120629	QMCOGJUVCPLUDP-UPHUGPLXSA-N	422.441	-0.119	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1cc(C)c(O)nc1=O	1801969584	HTVDUVPYBVQFOF-MPTYRVRUSA-N	420.466	-0.562	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)n3ccnn3)C2)C1	1831402401	YEWIOSWCYVVQDS-MDZRGWNJSA-N	405.455	-0.666	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccn(C)n1)CCO2	1834248163	ORRMIPDBOHYKSN-FQEVSTJZSA-N	420.466	-0.001	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCCC3)C2)C1	1835668099	RKVDVUAUOXIMAC-OAQYLSRUSA-N	421.542	-0.180	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@]3(C)CCCN3)C2)C1	1835680617	MYBIIFXJTGBBDM-NHCUHLMSSA-N	421.542	-0.133	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3nccn3)C2)C1	1837401023	SJAHTSPNZOIFLX-DNVCBOLYSA-N	407.471	-0.692	30	20	HBED	
CC1(C(=O)N2CCOC[C@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)COC1	1837440471	KSPVHLMTNIRISN-XACCNFBGSA-N	408.499	-0.049	30	20	HBED	
NC(=O)CCC(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1	1837493569	LABZUQTZBAYISB-NRFANRHFSA-N	421.494	-0.593	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@@]2(C1)CN(C(=O)c1ncon1)CCO2	1838316720	HQFBUVMHKYDGHJ-SVYXSEEQSA-N	406.443	-0.389	30	20	HBED	
COC(=O)NCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cccc(C#N)c1)CCO2	1838908708	OHLGRCIYJMCHSH-FQEVSTJZSA-N	416.434	-0.016	30	20	HBED	
C/C(=C/C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1)C(=O)O	1840836378	IKVVUIGGBJSWHR-HFZJLKNISA-N	422.482	-0.244	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)[C@H](C)NS(=O)(=O)CC)C2	1841053054	RXOBMXNMFJDEEF-DANTVBBOSA-N	412.512	-0.624	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2CCCC23CN(C(=O)CN(CCO)CCO)C3)c1	1845523430	OYYHRJKRMAIVAF-UHFFFAOYSA-N	400.479	-0.030	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)c1cc2n(n1)CCNC2=O	1847263160	CTOVGQWBGLLGGT-CGXNLCPXSA-N	412.450	-0.700	30	20	HBED	
C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C(=O)N(C)C	51536128	BJBHISVTFFYGAL-CQSZACIVSA-N	407.496	-0.543	30	20	HBED	
C=C[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	426856155	KAGIUOYDISMAIS-AAEUAGOBSA-N	413.452	-0.967	30	20	HBED	
C[C@@H](C#N)CN(C)C(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	429596308	XPVHQBNMCCHVFW-GXTWGEPZSA-N	424.479	-0.012	30	20	HBED	
N#Cc1cccc(CCNC(=O)C(=O)Nc2ccn(CC(=O)N3CCOCC3)n2)c1	440131223	FLCZDXQYLJECQB-UHFFFAOYSA-N	410.434	-0.089	30	20	HBED	
CN(C)S(=O)(=O)c1cccc2c1CCN(c1c(C#N)c(=O)n(C)c(=O)n1C)C2	515418431	RCYWONMRUUSSCR-UHFFFAOYSA-N	403.464	-0.231	30	20	HBED	
CC(C)Cn1c(N)c(C(=O)CN(CCC#N)CCN2CCOCC2)c(=O)n(C)c1=O	532567412	HVICMODCNIIOLD-UHFFFAOYSA-N	420.514	-0.484	30	20	HBED	
CCOC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CNS(=O)(=O)c1cccc(C#N)c1	564529340	OJMWMBABJADLHP-VXGBXAGGSA-N	410.452	-0.591	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2cccs2)c(=O)n1CC(=O)N(C)C	604269804	CUMAVLKKCAWLEK-UHFFFAOYSA-N	420.516	-0.675	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1C[C@H]1CCOC1	749856315	DBMNNSULLLSSMW-CYBMUJFWSA-N	401.492	-0.293	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NC[C@H]3CN4CCC[C@H]4CO3)CC2)c1C#N	804060074	MDGLPONFDRMEAF-HOTGVXAUSA-N	415.498	-0.772	30	20	HBED	
CCc1nnc(N2CCN(c3ccc(C#N)cn3)CC2)n1CCNS(C)(=O)=O	1513916920	XRHSCQKECAHAFK-UHFFFAOYSA-N	404.500	-0.017	30	20	HBED	
COC(=O)C1(C#N)CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)CC1	1521310179	RVYOIMDUUKOPIS-UHFFFAOYSA-N	424.479	-0.035	30	20	HBED	
CC(=O)N1CCN(CCn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)CC1	1541005162	LJTKKDASQJIUAH-HZPDHXFCSA-N	416.486	-0.878	30	20	HBED	
N#C[C@@]1(F)CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCC(=O)N2CCOCC2)C1	1770727721	JUXABNWXDLAENC-UGSOOPFHSA-N	405.434	-0.080	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC(=O)O)C2	1779325302	KUYFVRUSVPBYJT-IQUTYRLHSA-N	408.455	-0.704	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CNC(=O)c3cccs3)[C@H]2C1	1785335712	HSNDMAOQOALULR-IHRRRGAJSA-N	419.459	-0.454	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)COC(=O)C(F)(F)F)[C@H]2C1	1788532287	ADYNQRQFZWEHJW-DCAQKATOSA-N	406.313	-0.840	30	20	HBED	
C[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](O)CNC(=O)OC(C)(C)C	1792888326	AUCXSOCRKXDGDN-HPCHECBXSA-N	417.528	-0.220	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1cnccn1	1793135358	KHBJMQDELLAQRZ-JLVBRIDZSA-N	400.483	-0.109	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccnc1C(N)=O)C2	1793354624	FRLWBQQMOZMLGH-HGTKMLMNSA-N	402.451	-0.025	30	20	HBED	
CC(C)(C#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CS(=O)(=O)N1CCCC1	1796436166	JOSARIGTFOOAMP-MIFYACCESA-N	412.512	-0.449	30	20	HBED	
O=C(/C=C/C(=O)c1cccs1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1C[C@H](O)CN1)C2	1796446791	DYRQIJDECJXURQ-MCZZKAMLSA-N	419.503	-0.201	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2)c1c[nH]c(=O)cn1	1798634323	UFOBXUDTZVLXLB-UCCGRKOPSA-N	402.455	-0.555	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812881831	BFKWZBNYNFBLJV-PNHOKKKMSA-N	417.418	-0.209	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N[C@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825667267	PWJVNYYKVZCJDG-UWVGGRQHSA-N	407.452	-0.149	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CS(C)(=O)=O)C2)C1	1831424484	KFMGTKRJAQKTBF-WMLDXEAASA-N	404.485	-0.922	30	20	HBED	
Cc1ccc(CCC(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)nc1	1832995718	UAMPVHLAAQDTOA-OAQYLSRUSA-N	415.446	-0.133	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cc1cccc(Cl)n1)CCO2	1833179050	WUKDKPYSFHEPDT-LJQANCHMSA-N	421.837	-0.178	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(O)n[nH]3)CCO2)C1	1835852420	CYQLDHDWIXNIIX-LJQANCHMSA-N	420.470	-0.533	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3c[nH]c(=O)cn3)CCO2)C1	1838634118	YLZKKFGJCMUISG-IFXJQAMLSA-N	406.439	-0.569	30	20	HBED	
CC(=O)O[C@@H](C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)C(C)C	1840042409	TZNYUPDQSTXFQK-MJGOQNOKSA-N	410.423	-0.882	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NCCC(=O)N2CCN(c3ccccn3)CC2)CCO1	409591714	MUNLPQIBTKMVTJ-OAHLLOKOSA-N	408.484	-0.821	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)N1CCC(S(=O)(=O)N2CCCC2)CC1	409927043	IVBMXBSXOPSOCH-UHFFFAOYSA-N	408.546	-0.017	30	20	HBED	
Cc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1S(=O)(=O)NCC#N	521778541	GGYKDMAEOHHMMS-UHFFFAOYSA-N	402.436	-0.253	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccc([N+](=O)[O-])s2)c(=O)n1CC(N)=O	542942591	CJXUNEXNMZDITH-UHFFFAOYSA-N	421.460	-0.606	30	20	HBED	
CNC(=O)Cn1cnc(NC(=O)C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)n1	542996891	IWIDHWHRXRKSPG-UHFFFAOYSA-N	414.401	-0.678	30	20	HBED	
CNS(=O)(=O)NCC(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N	559271345	IJAIMHMFMGDCCO-UHFFFAOYSA-N	409.447	-0.432	30	20	HBED	
CN(C)C(=O)[C@H]1CCC[C@H](NC(=O)C(=O)N(C)CCCc2[nH]nc(N)c2C#N)C1	562035436	OHZAMXNCHAPJCS-STQMWFEESA-N	403.487	0.018	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)NCCNS(=O)(=O)c2cccnc2)c1	581470709	CBERNUCSIUROGU-UHFFFAOYSA-N	423.476	-0.674	30	20	HBED	
N#C[C@H]1CN(C(=O)C(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)CCO1	609282751	LFFVFRMSPFIZRZ-WMLDXEAASA-N	414.418	-0.610	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CN2C(=O)N[C@]3(C[C@@H](C)C[C@@H](C)C3)C2=O)CC1	756978160	QPWXNZUHDKGCSU-VPTLXERWSA-N	417.510	-0.373	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NC[C@](C)(O)CO)c1	797377963	YFAQGXXUUCWDOZ-TYSUYXETSA-N	412.468	-0.703	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)NCC(=O)NCC#N)c1	807401511	QDCDITRNAHYTDH-HMAPJEAMSA-N	420.451	-0.806	30	20	HBED	
N#Cc1cn(CCNC(=O)NC[C@@]2(N3CCOCC3)CCSC2)c(=O)nc1O	1221460802	OCIXQKJKKNZCAK-KRWDZBQOSA-N	408.484	-0.672	30	20	HBED	
CNC(=O)[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2CCS(C)(=O)=O)CCO1	1299133724	JRMUQRIXGHUYIV-OAHLLOKOSA-N	418.479	-0.187	30	20	HBED	
CCOC(=O)[C@H]1CN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC12COC2	1651209224	GIWGIMKQTSZYCO-OAHLLOKOSA-N	407.448	-0.125	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(CCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1780246462	HJBPHJFTYHIPKA-IBGZPJMESA-N	402.455	-0.505	30	20	HBED	
CCOC(=O)N1CCC(C(=O)N2CC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)CC1	1785374777	CTXOTKNOZFBRCM-HXUWFJFHSA-N	421.450	-0.227	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1C(=O)CNC1=O	1794011850	MADUIXWMGOXWLF-DILUQUMXSA-N	421.454	-0.295	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C/N=C/c1ccco1	1797837718	JFXACIGAIITVNY-ZPCIEXNKSA-N	402.451	-0.021	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1n[nH]cc1[N+](=O)[O-]	1798010757	KURJGPVEOOSGQA-DABQJJPHSA-N	419.442	-0.197	30	20	HBED	
N#Cc1cccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CNCP(=O)(O)O)C3)c1	1798859077	DVRBGRORZHSNJD-SCAQPMJSSA-N	422.378	-0.514	30	20	HBED	
C#CCO[C@H](C)C(=O)Nc1cc([C@H]2CCCCN2C(=O)CN(C)C(=O)C(=O)O)[nH]n1	1815201319	GWYODCKQMCQEAG-TZMCWYRMSA-N	419.438	-0.017	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@@H]1c1cc(NC(=O)CCN2C(=O)C=CC2=O)n[nH]1	1815474063	XSNHJDBTHDOMSP-CYBMUJFWSA-N	413.390	-0.195	30	20	HBED	
Nc1ncc(C(=O)NC2CCN(C3CCN(C(=O)C#CC(=O)O)CC3)CC2)s1	1834768270	ILXYHJMQQOFAQH-UHFFFAOYSA-N	405.480	-0.002	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2)N1CCN(C)CC1	1835345747	YNRDHCBJAGLCMJ-DYESRHJHSA-N	419.526	-0.618	30	20	HBED	
CC[C@H](NC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835674787	NUNUWMCTQOKBGO-JXFKEZNVSA-N	409.531	-0.277	30	20	HBED	
C=CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CN1CCN(C(C)=O)CC1)CCO2	1836769003	LNTSCYHHCTVBNE-FQEVSTJZSA-N	408.499	-0.817	30	20	HBED	
Cn1cncc1C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837440903	GAARQGRAMQVUQA-XLKWYTADSA-N	418.498	-0.038	30	20	HBED	
Cc1cc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc(O)n1	1840042019	VQIIONWNHZWUQD-IBGZPJMESA-N	403.391	-0.746	30	20	HBED	
CC(=O)Nc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)o1	1840042206	GRSVYAYRWBKNKK-LJQANCHMSA-N	419.390	-0.604	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CC2(CCCN2C(=O)c2cc(=O)n3[nH]nnc3n2)C1	1843235043	QDFMPILADDBEJT-VXLYETTFSA-N	413.442	-0.899	30	20	HBED	
Cn1c(N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(C#N)c(=O)n(C)c1=O	28753540	KNHFHPFPAFYZDE-UHFFFAOYSA-N	400.414	-0.145	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NCc2cccc(OCCN3CCOCC3)c2)CCO1	409573415	XDKJAELVNOXFHL-SFHVURJKSA-N	410.496	-0.044	30	20	HBED	
Cc1cn(-c2ncccc2F)[nH]c1=NC(=O)C(=O)NCCCc1[nH]nc(N)c1C#N	448532659	OBEDJEXFIZDJKJ-UHFFFAOYSA-N	411.401	0.001	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)Nc3cccc(-n4cnnn4)c3)CC2)c1C#N	472889601	DLJOGBIZNZQYMZ-UHFFFAOYSA-N	420.437	-0.137	30	20	HBED	
N#Cc1ccc(N2C(=O)C[C@H](N3CCN(C(=O)CN4CCOCC4)CC3)C2=O)cc1	477069461	RGDYDBZSGFAGNX-SFHVURJKSA-N	411.462	-0.333	30	20	HBED	
C=CCN1CC[C@H](N(C)c2nc(=NC)nc(N(C)[C@@H]3CCN(CC=C)C3=O)[nH]2)C1=O	513045450	DKXFQIGABSEZRP-GASCZTMLSA-N	414.514	-0.219	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCCN(c3ncccn3)C2)CC1	551497125	UGJFIENWJOYGEH-MRXNPFEDSA-N	415.498	-0.992	30	20	HBED	
N#CC(C(=O)[C@H]1CCOC1)=c1sc(=Cc2ccc(F)cc2)c(=O)n1CC(N)=O	571232439	WKXKNATYXKUWCA-LBPRGKRZSA-N	401.419	-0.357	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)N(CCC(N)=O)c2ccccc2OC)CC1	728572541	JFKULUHAEYVQLM-UHFFFAOYSA-N	415.494	-0.729	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NC)sc(=Cc2cc(OC)c(OC)c(OC)c2)c1=O	758060787	NYYDIBLOVPITAP-UHFFFAOYSA-N	413.455	-0.182	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)N(C)[C@H]2CCNC2=O)c1	785289481	HTGHOZYYAJVMHW-MYVXHDQYSA-N	421.479	-0.215	30	20	HBED	
COCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)C(=O)NCCNc2ncccc2C#N)C1	787755485	MFCFTOYXCZOSBG-ZBFHGGJFSA-N	416.482	-0.129	30	20	HBED	
C#CCCCNC(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	806910253	SWUDYVJZJMHXQU-UHFFFAOYSA-N	408.436	-0.043	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NC1CN(c2ccc(C(=O)OCC)cn2)C1)[C@H]1CCCO1	809301040	BHJOBTSDSUUXSH-JKSUJKDBSA-N	400.435	-0.140	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)NC(C)(CO)CO)cc1	821571461	PMGLRNJBCAOMNJ-XSFVSMFZSA-N	412.468	-0.703	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COC(=O)[C@@H]2CCOC2)CC1	921215700	BRBPJMWAOJCOEL-OAHLLOKOSA-N	407.448	-0.029	30	20	HBED	
CS(=O)(=O)N1CCC[C@@H]1Cn1c([C@H]2CCC(=O)N2)nnc1N1CCO[C@H](C#N)C1	1620169432	QQXDFSFMCSKDJQ-MGPQQGTHSA-N	423.499	-0.618	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)CN3CCN(C)CC3)C2)C1	1778265648	BACOVDZVBFTRIC-XLIONFOSSA-N	409.531	-0.135	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(C1)CN(C(=O)C1=NN(C)C(=O)CC1)CCO2	1781265205	KZNPSMXOBLEPPT-HXUWFJFHSA-N	420.466	-0.066	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(CCN(C(=O)Cn3cccc([N+](=O)[O-])c3=O)C2)C1	1782789965	WAZBTBHRQQEOPI-PXAZEXFGSA-N	410.452	-0.095	30	20	HBED	
C=C(C(=O)N1CC[C@]2(CN(C(=O)CNCP(=O)(O)O)CCO2)C1)C(F)(F)F	1783202395	JCFPQSMGGIELFO-ZDUSSCGKSA-N	415.305	-0.340	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CC#N)[C@H]2C1	1786368840	QMQNLNFTHWWIRV-LLLHUVSDSA-N	402.455	-0.650	30	20	HBED	
NC(=O)[C@H](N)CCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21	1786891801	URDSODZBASBUMS-VTAATOQXSA-N	422.530	-0.969	30	20	HBED	
C#CCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3n[nH]c4c3CS(=O)(=O)C4)C[C@@H]21	1792172281	PIORSKLFHWPJAW-XEZPLFJOSA-N	420.491	-0.155	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCO1)C2	1800456480	XPWIJKKDQTZRDN-JYYAWHABSA-N	407.467	-0.155	30	20	HBED	
O=C(C#CC1CC1)NC[C@H]1CCN(C(=O)CN(CCO)CCO)[C@@H]1c1cccnc1	1803454710	QWZVIOWWANUGGW-DENIHFKCSA-N	414.506	-0.213	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812881627	XKMOODOOMFNDLW-GJYPPUQNSA-N	416.434	-0.674	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H]3CCC(=O)NC3)CCO2)C1	1829946251	LUEDNLYQYBRKST-URLQWDBASA-N	413.540	-0.077	30	20	HBED	
CN1CCN(CCC(=O)N2CCO[C@@]3(COCCN(C(=O)CCC#N)C3)C2)CC1	1835403317	JRQFKOQTYJFNBJ-HXUWFJFHSA-N	407.515	-0.616	30	20	HBED	
C[C@H](S)C(=O)N1CCC(OC2CCN(C(=O)CN(C)C(=O)C(=O)O)CC2)CC1	1838728723	FGNOOVXWKRMCGW-LBPRGKRZSA-N	415.512	-0.154	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)CCn4ccnn4)C3)C2)c1	1838742030	MNXHIXRSIVSURM-LJQANCHMSA-N	413.438	-0.362	30	20	HBED	
C=C(C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1C[C@H](O)CN1)CCO2)C(F)(F)F	1839079680	ILZBOZMTFFIIIG-XEZPLFJOSA-N	407.389	-0.716	30	20	HBED	
C[C@H](NC(=O)c1ccccn1)C(=O)N1CCO[C@]2(COCCN(C(=O)CC#N)C2)C1	1839666343	DKMVGKYEKZSQDH-YWZLYKJASA-N	415.450	-0.430	30	20	HBED	
C[C@@H](O)C(=O)N1CCO[C@]2(COCCN(C(=O)c3n[nH]c4ccc(C#N)cc34)C2)C1	1840027185	KBQVYEYOBAYPQA-ZUOKHONESA-N	413.434	-0.115	30	20	HBED	
C[C@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1)n1cnnn1	1840477683	CRDLKLCGPIJNPY-ACJLOTCBSA-N	414.426	-0.796	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CC2(CCCN2C(=O)/C=N/O[C@H]2CCCCO2)C1	1844301350	IOSLSRRKIALYCJ-ZOSAASJSSA-N	410.471	-0.130	30	20	HBED	
C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)C(=O)N(C)C	52077505	QPDHRFIIVCAZGL-CQSZACIVSA-N	407.496	-0.543	30	20	HBED	
N#Cc1ncccc1S(=O)(=O)NC1CCN(S(=O)(=O)N2CCOCC2)CC1	428270366	UFVTUKWCWINBBT-UHFFFAOYSA-N	415.497	-0.727	30	20	HBED	
N#CCCNS(=O)(=O)c1ccc(C(=O)N(CCO)CCN2CCOCC2)cc1	477991333	PMDZZBKYNLFEAM-UHFFFAOYSA-N	410.496	-0.355	30	20	HBED	
C=CCN(C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C)[C@H]1CCS(=O)(=O)C1	539447488	XSAZEDLSZFQQQM-LBPRGKRZSA-N	407.452	-0.161	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(CCN(C)C)cc2)CC1	570821904	BOXSVQCEOICFPG-UHFFFAOYSA-N	415.538	-0.147	30	20	HBED	
N#Cc1ccc(S(=O)(=O)CCN2CCN(S(=O)(=O)c3cc[nH]n3)CC2)nc1	572208015	ZNXSLVGRNWBZNF-UHFFFAOYSA-N	410.481	-0.543	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)C(=O)NCc3ccc(C(N)=O)nc3)C2=O)cc1	577653486	ZLLMZJMVZUNOBG-KRWDZBQOSA-N	420.429	-0.414	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(c2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1	587982181	NMRQDGWLEZBYHK-BPAMBQHCSA-N	417.470	-0.892	30	20	HBED	
CCN1C(=O)[C@H]2CN(C(=O)[C@H](C)NS(=O)(=O)c3cccc(C#N)c3)CCN2C1=O	610811553	UQOJXGPBFHCOER-SWLSCSKDSA-N	419.463	-0.280	30	20	HBED	
CCCC[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCC(=O)N1CCNCC1	726868550	GUBHYMHXVQXSBE-OAHLLOKOSA-N	421.523	-0.168	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)CC1	729256970	OYTFVHUPCYACNO-UHFFFAOYSA-N	418.519	-0.094	30	20	HBED	
C[C@H](CC(=O)NS(=O)(=O)c1cnn(C)c1)/N=C1/NS(=O)(=O)c2ccccc21	744015486	SPRAOXPLDVQVBJ-SNVBAGLBSA-N	411.465	-0.258	30	20	HBED	
N#Cc1c(N2CCN(S(=O)(=O)Cc3ccon3)CC2)cccc1S(N)(=O)=O	755003721	XXQUNYFVKXXMHI-UHFFFAOYSA-N	411.465	-0.154	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)Cc2ccc(S(=O)(=O)NCC)cc2)CC1	759797246	KTQPQNZYMKCFRA-UHFFFAOYSA-N	406.508	-0.579	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)C(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1	783350877	RFWZBEITXCGRRC-UHFFFAOYSA-N	417.509	-0.099	30	20	HBED	
CC(C)NS(=O)(=O)c1ccc(NN=Cc2c(N(C)C)n(C)c(=O)n(C)c2=O)nc1	807962944	KJUFBKDSWRWKFZ-UHFFFAOYSA-N	423.499	-0.322	30	20	HBED	
N#Cc1ccc(NCCNC(=O)C(=O)NC2CCN([C@@H]3CCC[C@@H]3O)CC2)nc1	808338441	IESUPSHQOYFTQH-SJORKVTESA-N	400.483	-0.025	30	20	HBED	
C#CCN(C)CCCNS(=O)(=O)c1ccc(OC)c([C@]2(C)NC(=O)NC2=O)c1	815082597	ASDKHANRQASLAL-SFHVURJKSA-N	408.480	-0.017	30	20	HBED	
O=C(NCC#CCNC(=O)[C@H]1CCCCS1(=O)=O)[C@@H]1CCCCS1(=O)=O	1325760491	DMARDQRBNOBFEC-OKILXGFUSA-N	404.510	-0.843	30	20	HBED	
CN1CCN(C(=O)[C@H](Cc2ccccc2)Nc2c(C#N)c(=O)n(C)c(=O)n2C)CC1	1559280274	YUADQRSRYLGNSC-KRWDZBQOSA-N	410.478	-0.247	30	20	HBED	
N#Cc1cn(CC(=O)N2CC(S(=O)(=O)N3CCc4ccccc43)C2)c(=O)nc1O	1637066283	CSBBEPFKCTVGDV-UHFFFAOYSA-N	415.431	-0.576	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@]2(CN(C(=O)CN3C(=O)C=CC3=O)CCO2)C1	1781400685	UHJIZEOQFJSFEP-KUHUBIRLSA-N	406.439	-0.458	30	20	HBED	
CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)N1CCO[C@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783558174	PFAYUWSQDZEQPE-VLIAUNLRSA-N	421.450	-0.086	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)CNC(=O)C(F)(F)F)C2)C1	1783976155	SGKCQFRSDXTSES-LRDDRELGSA-N	405.373	-0.467	30	20	HBED	
C#CCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCN(C(C)=O)CC3)C[C@@H]21	1792172544	RSCPPZAJENTTTP-FHWLQOOXSA-N	404.511	-0.456	30	20	HBED	
CC(C)(C)OC(=O)NC[C@@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1CC1)C2	1792884518	QBAPTKWAFAEPAV-KYHPRHEASA-N	421.494	-0.125	30	20	HBED	
C[C@@H](CC(N)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1793430294	CZJAEEOEOFIWOZ-GUDSQQOTSA-N	410.471	-0.384	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C(C)(C)NCCC#N	1796046039	ZPRJVHWZXRBCDR-FQLMCAECSA-N	409.487	-0.029	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C#N)c[nH]1)C2	1797699509	CIVXSJKMVVPSIA-OEYIWLLWSA-N	402.455	-0.203	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1CCOC1=O)C2	1799303778	XLKKKPRLPHTTTL-JLVBRIDZSA-N	423.466	-0.072	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@@H](CNC(=O)[C@@H](N)CN)[C@@H]1c1cccnc1	1808264608	VYSXHGQSDBOAEM-ULQDDVLXSA-N	401.515	-0.345	30	20	HBED	
C#CCO[C@H](C)C(=O)Nc1cc([C@@H]2CCCCN2C(=O)CN(C)C(=O)C(=O)O)[nH]n1	1815201317	GWYODCKQMCQEAG-OCCSQVGLSA-N	419.438	-0.017	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1831397200	VKDGDAYBNUDHAT-OGTJOQQYSA-N	420.510	-0.047	30	20	HBED	
C=CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)CN3CCNC3=N)CC2)CC1	1833473110	CGZUCSBPIFYUMX-MRXNPFEDSA-N	420.558	-0.011	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)/C=C/C(=O)OCC)CCO2)C1	1834769581	MLAVLHQNENBLRA-OJCVGBIZSA-N	408.451	-0.400	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@@]2(COCCN(C(=O)[C@H]3C[C@@H](O)C3)C2)C1	1837563611	ROIRBGMTQDRQQA-NQDDNCBCSA-N	405.451	-0.074	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3c[nH]c(=O)cn3)CCO2)C1	1838640563	IECAMFKZPZONRI-IFXJQAMLSA-N	421.454	-0.359	30	20	HBED	
Cc1nnc(CC(=O)N2CCOC[C@]3(C2)CN(C(=O)c2cc(C#N)c[nH]2)CCO3)o1	1838736226	RMCOEMLTILKSPX-IBGZPJMESA-N	414.422	-0.110	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1839163946	LCBJYZGESFFMTK-DYESRHJHSA-N	421.494	-0.724	30	20	HBED	
COc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)s1	1840041163	VXQURRUSORGPAQ-GOSISDBHSA-N	408.432	-0.085	30	20	HBED	
CC(C)(C)OC(=O)NC[C@@H](O)CC(=O)N1CCCC12CN(C(=O)C#CC(=O)O)C2	1845231244	DXCUSEICNMZOSE-ZDUSSCGKSA-N	409.439	-0.447	30	20	HBED	
N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)CC2)nc1	14329532	PWBHEURDNQQADI-UHFFFAOYSA-N	412.431	-0.006	30	20	HBED	
CC(C)n1cc(C#N)c(NC(=O)C(=O)N2CCC[C@@H](N3CCCS3(=O)=O)C2)n1	435201985	JQECYMWKHPXBII-CQSZACIVSA-N	408.484	0.301	30	20	HBED	
C=CCNC(=O)Nc1ccc(NC(=O)C(=O)N2CCN3C(=O)NC(=O)[C@@H]3C2)cc1	442045015	PLYFTRJRNUIINQ-ZDUSSCGKSA-N	400.395	-0.305	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1	465269228	NLIFGGHWHIQVKI-GFCCVEGCSA-N	420.433	-0.355	30	20	HBED	
COCCC(=O)N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	476614179	ABPRMHKHMRCTDL-AWEZNQCLSA-N	408.480	-0.068	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@@H](CCSC)NS(=O)(=O)CC)CC1	733149077	XUVOHKIBPHKJIL-OAHLLOKOSA-N	418.585	-0.669	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc(CNC(C)=O)s2)CC1	735922418	BLBCLTVEQYSQAN-UHFFFAOYSA-N	412.537	-0.170	30	20	HBED	
Cc1ccn(CN2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)c(=O)c1C#N	758203627	FIUHOHKACHYXOQ-UHFFFAOYSA-N	405.436	-0.316	30	20	HBED	
C#CCC[C@@H](O)CNC(=O)C(=O)Nc1ccc(C(=O)NCCN2CCOCC2)cc1	799285953	DEPGVGVQCFIFLS-GOSISDBHSA-N	416.478	-0.422	30	20	HBED	
C#CCCS(=O)(=O)NC(=O)Cn1cnc2c(c(Br)nn2C)c1=O	810786407	HTIGDBXNIABUOJ-UHFFFAOYSA-N	402.230	-0.638	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)o1	914818567	YVLCMSZSMDJGLH-NSHDSACASA-N	415.424	-0.142	30	20	HBED	
C=CCN(CC=C)C(=O)[C@H](C)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	920409221	WCLRFSQFBGEOBX-JKSUJKDBSA-N	419.569	-0.290	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)[C@H](COC)NC(C)=O)CCO2)C1	1778973033	YRTOINWAQCFSOR-FTRWYGJKSA-N	411.499	-0.460	30	20	HBED	
CS(=O)(=O)CCC(=O)N1CCO[C@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779020637	RSOXFYXKCROWHJ-DYGKOUCMSA-N	414.528	-0.277	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cc3cnc4ccccn34)[C@H]2C1	1784048750	BPRYWPROQPGJKK-XIRDDKMYSA-N	410.430	-0.056	30	20	HBED	
CN1CCN(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C4(C#N)CCC4)C[C@@H]32)CC1	1788194321	IUNIDRMGKMKZOW-BZSNNMDCSA-N	403.527	-0.093	30	20	HBED	
C=CCC(F)(F)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@H]3NC(=O)NC3=O)C[C@@H]21	1790876509	CWKRAXWDVLSDTJ-RVMXOQNASA-N	414.409	-0.224	30	20	HBED	
N#Cc1cc(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CNC(N)=O)[C@H]3C2)ccc1F	1792282504	HOTGZTLZTAUUFW-QRTARXTBSA-N	417.441	-0.112	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CCc2ccccc2[C@@H]1O	1793038681	YRMCMMQJICRSDC-ZCTIPADRSA-N	412.442	-0.040	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nc2ncccn2n1	1796956215	DVJRSLRALPVWOG-XGUBFFRZSA-N	414.466	-0.099	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc2n(n1)CCC2	1797511288	QPXDQVYLMNYUNE-XTLOUAGDSA-N	413.478	-0.109	30	20	HBED	
C=C(Oc1ccccc1O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800776204	WKZUKYKPNWWTMO-HBCWATKFSA-N	400.387	-0.038	30	20	HBED	
O=C(O)C#CC(=O)NC[C@H]1CCN(C(=O)CN2C(=O)C=CC2=O)[C@@H]1c1cccnc1	1812882387	NIVUISAHJSQQMA-JLTOFOAXSA-N	410.386	-0.900	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCCC[C@H]1c1cc(NC(=O)C#CC(=O)O)n[nH]1	1822201882	WNXYEOHPIJEXNN-XHDPSFHLSA-N	407.383	-0.446	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1829763005	XKRGHROHOLRFOD-PRPIBZDOSA-N	404.467	-0.149	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)COC(C)C)CCO2	1830010551	YTWDNEGIPNSFQC-PRPIBZDOSA-N	409.483	-0.274	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CS(=O)(=O)CC)CCO2	1831345372	ILZDHBHKGCQPQN-SFHVURJKSA-N	400.497	-0.319	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc[nH]n1)CCO2	1831767069	WEOPECHCLHJGIM-IBGZPJMESA-N	406.439	-0.011	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C(=O)c3ccco3)CCO2)C1	1832657751	LOFRLQXJHRSRFM-QRWLVFNGSA-N	404.419	-0.043	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)COCCOC)CCO2)C1	1835242382	XSFLJJZUUYWVMI-UZLBHIALSA-N	414.499	-0.321	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(C(F)F)no1)CCO2	1836247505	RNGQYOOWCINYRQ-KRWDZBQOSA-N	413.333	-0.230	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCOC[C@@]2(C1)CN(C(=O)c1nc[nH]n1)CCO2	1836352220	QZEZGAZCXGXECC-NXFFSXPPSA-N	402.411	-0.413	30	20	HBED	
COC(=O)NCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)ON=C(C)C)CCO2	1839228935	TYJBWWUMJSDUDN-KDOFPFPSSA-N	414.459	-0.400	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@@H]2CCCS2(=O)=O)CCO3)C1	1839780070	XRFPXLVCSFUHEJ-QFBILLFUSA-N	412.508	-0.014	30	20	HBED	
C=CCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)NS(=O)(=O)CC)C2)C1	1840171711	WFNRTMSAYKONID-RHSMWYFYSA-N	403.501	-0.653	30	20	HBED	
N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1	28026690	NNUWOVVAPOARMC-UHFFFAOYSA-N	419.507	-0.085	30	20	HBED	
C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C(=O)N(C)C	51536127	BJBHISVTFFYGAL-AWEZNQCLSA-N	407.496	-0.543	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN3C(=O)C(=O)NC[C@@H]3C2)cc1Br	433880828	SQAGBSRLQOQEDS-SNVBAGLBSA-N	413.253	-0.348	30	20	HBED	
CN(C)C(=O)Cn1ccc(NC(=O)C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)n1	444500032	VMRFOOWYCDGAPG-UHFFFAOYSA-N	423.477	0.126	30	20	HBED	
COC(=O)CN(CC#N)CC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	485069787	LHPHHWDEIXAKNF-QGZVFWFLSA-N	416.434	-0.504	30	20	HBED	
C[C@@H](NC(=O)C(=O)NCCNS(=O)(=O)Cc1ccon1)c1cccc(C#N)c1	587707143	YVJQYQYGRNYNCC-GFCCVEGCSA-N	405.436	-0.041	30	20	HBED	
N#CC(C#N)=c1sc(=Cc2cc(Cl)c3c(c2)OCCO3)c(=O)n1CC(N)=O	727160679	HXYOLQHPLUNQKE-UHFFFAOYSA-N	402.819	-0.154	30	20	HBED	
O=C(NCCN/C(O)=C1\N=CC=CC1=O)NCCNS(=O)(=O)Cc1ccccc1	732445505	MBKADHPROXNNEK-WUKNDPDISA-N	421.479	-0.068	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	765406012	KVVKNUXLYGAZTM-OAHLLOKOSA-N	417.491	-0.881	30	20	HBED	
Cn1cc(S(=O)(=O)NN=C2CCN(Cc3ccccc3)C2=O)c(=O)n(C)c1=O	771891199	KEDKRAIPSWXYML-UHFFFAOYSA-N	405.436	-0.849	30	20	HBED	
C#CCOCCNS(=O)(=O)c1ccc(S(=O)(=O)NCCOCC#C)cc1	810062813	GSIUNMMIPBSQPK-UHFFFAOYSA-N	400.478	-0.457	30	20	HBED	
CCS(=O)(=O)N(C)CCCNC(=O)C/N=C1/NS(=O)(=O)c2ccccc21	915299064	KABVHHUZTDEQCY-UHFFFAOYSA-N	402.498	-0.487	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1CC1(O)CCC1	1510222982	YGCUXZVVLKVMHH-HIFRSBDPSA-N	423.543	-0.020	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2cnncc2C(=O)O)C1	1779697483	WHHWBAWWCIEHKO-AUUYWEPGSA-N	416.390	-0.610	30	20	HBED	
COC(=O)[C@H]1CC[C@H](C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)CC1	1783557200	DKKFAWLOPUQTQW-STXHMFSFSA-N	406.435	-0.116	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C[C@H]4NC(=O)NC4=O)[C@H]3C2)c1	1785153445	XESVZANKIVRCCL-XPCVCDNBSA-N	414.422	-0.922	30	20	HBED	
C[C@H](C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21)n1ccccc1=O	1788750516	KEERPYKBPHIELU-UGUYLWEFSA-N	401.419	-0.523	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)NS(=O)(=O)CC	1793309823	KVGZBHIKZOGCCC-DGADGQDISA-N	417.528	-0.505	30	20	HBED	
Cc1nc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C(C)(C)NCCC#N)C3)no1	1794056871	NZNWJFDFDYLICK-XOIINTDNSA-N	404.471	-0.208	30	20	HBED	
CC(=O)N(C)[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1796454826	ACPPHBGAZOMPOM-GAEGALSESA-N	424.498	-0.028	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@](C)(O)CC(=O)O)C2	1797709381	CYIVARKZVGDWMB-BTGQOJLISA-N	412.483	-0.235	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)N1CCN(C)CC1	1799181293	MICPBBXNFLWZMP-IEWDOMPSSA-N	408.543	-0.197	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](CC)NC)C2)C1	1829765010	DULWGFOKBHDROR-WBJHSIEHSA-N	408.499	-0.701	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(OC)nn3C)C2)C1	1831388310	WUXCQRDNAOPTBC-YWZLYKJASA-N	420.466	-0.463	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)COCCOC)CCO2)C1	1835242381	XSFLJJZUUYWVMI-OXQOHEQNSA-N	414.499	-0.321	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@@]2(C1)CN(C(=O)Cn1ccnn1)CCO2	1836209446	QQXVYPKRFKPVPT-MRUVXERFSA-N	419.486	-0.794	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](C)NC(C)=O)CCO2)C1	1839879695	ZSONVWYUGQWGCA-IIMJZQEZSA-N	411.499	-0.460	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCc4ccoc4C3)C2)C1	1840040410	ZJLDHQZBWTXIJE-IERDGZPVSA-N	416.430	-0.071	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3snnc3C3CC3)C2)C1	1840042822	PQMRXDKQXSIYKW-SFHVURJKSA-N	420.447	-0.427	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N[C@@H]1CC(=O)N([C@H]2C[C@@H]2C)C1	460728828	RJRQHVOYCUZLEJ-GLQYFDAESA-N	407.434	0.511	30	20	HBED	
COCC(=O)N1CCC(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	480502959	XCCHBMISMZKPKN-ZDUSSCGKSA-N	408.480	-0.021	30	20	HBED	
N#Cc1ccc(NCCCN2CCNC(=O)C2)nc1NCCCN1CCNC(=O)C1	485954775	IGKIMHCPRLFEDO-UHFFFAOYSA-N	414.514	-0.579	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(C(=O)NC3CC3)cc2)CC1	491051334	OFLLRDSCHIHZON-UHFFFAOYSA-N	413.478	-0.036	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(S(=O)(=O)c1ccc(C#N)cc1F)C2	525969691	IMALQUXDXXUQOU-UHFFFAOYSA-N	408.415	-0.652	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ncn(Cc3ccccc3)n2)CC1	531160020	CMZOHHJXZKQPPO-UHFFFAOYSA-N	411.466	-0.289	30	20	HBED	
Cc1cc(C=c2sc(=C(C#N)C(=O)[C@H]3CCOC3)n(CC(N)=O)c2=O)ccc1F	548289660	RNROSZDBYXJGFW-ZDUSSCGKSA-N	415.446	-0.049	30	20	HBED	
Cc1cc(C)c(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)NCC(=O)NCC#N)c(C)c1	588078848	RZXCYHDPHLXRTE-CABCVRRESA-N	408.480	-0.508	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CCO[C@@H](C#N)C3)cc2)CC1	609268744	ZFBZXWRDSTZUFR-INIZCTEOSA-N	406.464	-0.096	30	20	HBED	
Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCCn1ncc(C#N)c1N	731773436	PXNAJNIQXTVJOZ-UHFFFAOYSA-N	408.440	-0.447	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)CCN2CCN(C(=O)[C@H]3CCCO3)CC2)CC1	732065245	WZRAIDNZQQEPRE-GOSISDBHSA-N	404.511	-0.312	30	20	HBED	
Cn1c(=O)c2cc(C(=O)OCC(=O)NCc3cccc(C#N)c3)n(C)c2n(C)c1=O	746584917	SYWKAUSCEVIMCK-UHFFFAOYSA-N	409.402	-0.079	30	20	HBED	
CCS(=O)(=O)NCCCOC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	753314327	VWMBWABMNNJRKB-UHFFFAOYSA-N	403.482	-0.012	30	20	HBED	
CS(=O)(=O)N[C@@H]1CCC[C@H]1CNC(=O)C/N=C1/NS(=O)(=O)c2ccccc21	757130991	KFHGAHDESRDPMB-WCQYABFASA-N	414.509	-0.441	30	20	HBED	
O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)OCCN1CCCS1(=O)=O	773102060	ZDFNTDIBOQKTFT-UHFFFAOYSA-N	401.466	-0.306	30	20	HBED	
C#CCOc1ccccc1NC(=O)C(=O)N1CCN(C(=O)C(=O)NC(C)C)CC1	773222131	UPINNORZUKDSIU-UHFFFAOYSA-N	400.435	-0.168	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1[C@H]2CC[C@@H]1C[C@H]2NC(=O)Cn1cnc(C(N)=O)n1	1003160837	OUKZKNLBJDFXRN-AQRJEWBLSA-N	402.455	-0.394	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)C[C@H]3CCS(=O)(=O)C3)CC2)o1	1317845967	HSTJJTQDWAUPCT-CYBMUJFWSA-N	410.452	-0.129	30	20	HBED	
C=CCn1c(O)nnc1S(=O)(=O)[C@H](C)C(=O)N(CC)[C@H]1CCS(=O)(=O)C1	1321911294	SZOQBXZOGRDHPN-MNOVXSKESA-N	406.486	-0.633	30	20	HBED	
CNS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1748287401	BGGNDDDUWMQFRD-CQSZACIVSA-N	424.531	-0.858	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CC[C@]2(C1)CN(C(=O)Cn1ccnn1)CCO2	1779064381	IWNOHKLDERPHJN-FQEVSTJZSA-N	401.467	-0.193	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@@]3(CCN(C(=O)[C@@H](O)N4CCOCC4)C3)C2)c1	1779096300	SLZMPNOPPGLQQM-TZIWHRDSSA-N	414.462	-0.348	30	20	HBED	
N#CCc1ccc(C(=O)N2CC[C@@]3(CN(C(=O)CC[C@H](N)C(N)=O)CCO3)C2)cc1	1781785516	JPKNSCWPNVXOTB-LAUBAEHRSA-N	413.478	-0.211	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@]2(CN(C(=O)C(O)O)CCO2)C1	1785573215	WLNZLSVWBYXKHY-YJYMSZOUSA-N	411.455	-0.956	30	20	HBED	
O=C(CS(=O)(=O)N1CCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC3CC3)C[C@@H]21	1787504426	JRVVJIMWMZLHNA-BZSNNMDCSA-N	423.535	-0.195	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)C1(O)CCC1	1792472284	LAKIQHXBHKFTAX-PFEUXECLSA-N	405.495	-0.015	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1CC(=O)NC1=O	1794085658	PHAFLNBDXOGYKJ-BTTYYORXSA-N	404.471	-0.542	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc(Cl)nc1)CCO2	1829512176	HJIGMCZMWLVHJV-SFHVURJKSA-N	407.810	-0.107	30	20	HBED	
CNc1nsnc1C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)S)C2)C1	1829758675	MZCYMDTXTUCLHO-BMIGLBTASA-N	401.514	-0.032	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCN1C(=O)C=CC1=O)CCO2	1832023982	ASZKNBCJPSPXEN-OAQYLSRUSA-N	417.462	-0.439	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@@]3(CN(C(=O)Cn4cnnn4)CCO3)C2)c1	1836148857	RRWODPIBXHUJPN-LJQANCHMSA-N	411.422	-0.685	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC2CCN(C3CCN(C(=O)[C@@H]4C[C@H](O)CN4)CC3)CC2)c1	1836170294	BHXSXUUJPZMUEB-HKUYNNGSSA-N	414.510	-0.206	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ncn(C)n3)C2)C1	1839223670	DBOAMHWCIUELNL-KBXCAEBGSA-N	408.459	-0.314	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCn3ccnn3)C2)C1	1839228628	KEXARYPZADEZAS-QFBILLFUSA-N	422.486	-0.075	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3C[C@H](O)CN3)C2)C1)C(F)(F)F	1839893850	TVKJBEKAAXPEPN-HEHGZKQESA-N	407.389	-0.716	30	20	HBED	
C[C@H](O)C(=O)N1CCO[C@]2(COCCN(C(=O)COc3ccccc3C#N)C2)C1	1840029340	AWMAZDYFEGPLTB-YWZLYKJASA-N	403.435	-0.226	30	20	HBED	
COc1ccnc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840042181	GAKAIOPQIXMTNY-IBGZPJMESA-N	403.391	-0.752	30	20	HBED	
Cc1nc(F)ccc1C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840042528	ZKWICVSBUZUGKT-LJQANCHMSA-N	405.382	-0.313	30	20	HBED	
O=C(O)C#CC(=O)N1CC2(CCCN2C(=O)[C@@H]2[C@@H](O)CCN2Cc2ccccc2)C1	1845837092	KUVJMJVXRMSQLI-PXNSSMCTSA-N	411.458	-0.087	30	20	HBED	
C=C(C)CS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1	435425354	YWKGEIWATJGNBN-UHFFFAOYSA-N	423.538	-0.454	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2nccnc2C(N)=O)CC1	468208789	FMAFCBVKTDJFLX-UHFFFAOYSA-N	400.420	-0.406	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(C(C)(C)C(N)=O)CC1	482394532	GYLAVKSCEZJTBK-CYBMUJFWSA-N	407.496	-0.367	30	20	HBED	
C=CCN(C(=O)CNS(=O)(=O)c1ccc(C(=O)O)cc1)[C@@H]1CCS(=O)(=O)C1	532604139	BVYHCKNYABQELW-CYBMUJFWSA-N	416.477	-0.135	30	20	HBED	
CC(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	617166883	KAJVABNKFAADMY-ZWKOTPCHSA-N	411.462	-0.098	30	20	HBED	
CCOC(=O)C(F)(F)[C@H]1CCC(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1	752735548	POVGWMHYCSZONJ-VIFPVBQESA-N	422.410	-0.283	30	20	HBED	
CC(C)(C)OC(=O)NCCNC(=O)[C@@H]1CCCN(C(=O)NCC(=O)NCC#N)C1	807553594	UJLVPSJJTGDTPT-CYBMUJFWSA-N	410.475	-0.311	30	20	HBED	
C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc(C#N)cc2)C1)C(=O)N1CCS(=O)(=O)CC1	1327237215	DRYDJRKDIPIGNG-DZGCQCFKSA-N	418.475	-0.327	30	20	HBED	
O=C1CC[C@@H](C(=O)N2CCO[C@]3(CCN(C(=O)/C=N/O[C@@H]4CCCCO4)C3)C2)N1	1779100951	HMQIEUYDRFBDFK-NVFXWUSGSA-N	408.455	-0.376	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CC[C@]3(CN(C(=O)CC[C@@H](N)C(N)=O)CCO3)C2)c1	1781961597	IZJKEMODWYHDFT-UZLBHIALSA-N	417.441	-0.266	30	20	HBED	
CC(=O)N1CCN(CC(=O)N2CCO[C@]3(CCN(C(=O)C4(C#N)CCC4)C3)C2)CC1	1785366153	BFYRETDXJFXRRA-OAQYLSRUSA-N	417.510	-0.326	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CNC(=O)C3)C[C@@H]21	1788660674	FIUINEDSGHJJND-QRHMFYHFSA-N	422.482	-0.369	30	20	HBED	
C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3O)[C@H]2C1	1789808538	DCJYWXGOYFAVPL-WOYTXXSLSA-N	421.494	-0.173	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnc(N(C)C)o1)C2	1792485390	JGBPCOVACQDVQE-IDZYNVOGSA-N	417.466	-0.198	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)C3=NNC(=O)C3)c2c1	1797683549	HCZACCAYXTXZLB-DPIQGUFMSA-N	421.417	-0.486	30	20	HBED	
CNC(=S)NCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)ON=C(C)C)C2	1797759033	WLFFXSWJGINWQP-HGTKMLMNSA-N	413.544	-0.139	30	20	HBED	
C=CCCC(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN(CCO)CCO	1800577458	KJCJYYFBVWBDIP-IZZQQSIFSA-N	411.543	-0.145	30	20	HBED	
CC(=O)N1CCN(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C2(C#N)CCC2)CC1	1801980962	XXZFPYKMCOEKMT-IZZQQSIFSA-N	417.510	-0.566	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1CCc2nc(NC(=O)c3cc(O)nc(O)n3)sc2C1	1817109105	VTYMRZMQPPPMJB-SSDOTTSWSA-N	403.376	-0.342	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCCO3)C2)C1	1829765476	XNXPSMAHJLJZNA-VPCYTDGVSA-N	407.467	-0.520	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3c[nH]nc3C)C2)C1	1829769074	MLRBYPZIBBLSSF-FBQMEGEOSA-N	417.466	-0.353	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CCOC[C@@]2(C1)CN(C(=O)C1CC(O)C1)CCO2	1830584672	SYTQJRMUUZBPJX-RWWKDMOOSA-N	420.506	-0.088	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccncc3O)C2)C1	1831397229	WFDXOIHBGMUQSG-FOIQADDNSA-N	403.435	-0.105	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CSCC(=O)O)C2)C1	1831434135	QXLHBWFDDUJJSX-KSSFIOAISA-N	416.496	-0.148	30	20	HBED	
NC(=O)[C@H](N)CCC(=O)N1CCC(N2CCC(NC(=O)C#CC3CC3)CC2)CC1	1833426291	DFIARSCXLXAOJT-GOSISDBHSA-N	403.527	-0.436	30	20	HBED	
C#CCCC(=O)N1CCC(OC2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)CC2)CC1	1837118277	WSWWSUIUGOEQKH-INIZCTEOSA-N	404.467	-0.004	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cccn3)C2)C1	1837396531	FOBQNXSFORPSLX-OXQOHEQNSA-N	406.483	-0.087	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@H]4CCC(=O)N4)C3)C2)c1	1838734944	QDYLXFPEKFMQOU-KUHUBIRLSA-N	401.423	-0.765	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(S(C)(=O)=O)cn3)C2)C1	1839807205	PCWBHINGSHUOMP-GOSISDBHSA-N	407.448	-0.812	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CCO2	1840606135	RCIPXAPMACILKO-BUSXLGKVSA-N	419.478	-0.806	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)N3CCN4C(=O)NC(=O)[C@H]4C3)n2)c(F)c1	442018446	ALZANHJYRXLBKT-CYBMUJFWSA-N	411.353	-0.416	30	20	HBED	
C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1S(=O)(=O)NC	442901733	PXHYYPMVVPDBBK-GFCCVEGCSA-N	408.523	-0.042	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)CNS(=O)(=O)c3cn(C)c(C)n3)CC2)c1C#N	472276461	KVQWZJURHNXYGR-UHFFFAOYSA-N	420.499	-0.731	30	20	HBED	
C=CCOC[C@@H](NS(=O)(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)OC	481606674	JDLBOGCMEIGJRZ-CQSZACIVSA-N	406.482	-0.041	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(C(=O)NCC=C)cc2)CC1	491076452	LITILHQLSVMNMA-UHFFFAOYSA-N	413.478	-0.013	30	20	HBED	
N#Cc1ncn(CCNC(=O)C(=O)N2C[C@@H](C[C@H]3COCC(=O)N3)c3ccccc32)n1	508343417	RJWJZSUKWBCBSS-KGLIPLIRSA-N	423.433	-0.699	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2cn(C)nc2C(F)(F)F)CC1	512534295	PBBVMOMPCGTOSE-UHFFFAOYSA-N	416.404	-0.499	30	20	HBED	
N#Cc1ccc(N2CCN(CC(=O)NC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)c(F)c1	514004606	OELNDAKYNMLZKM-CQSZACIVSA-N	423.470	-0.168	30	20	HBED	
COc1ccc(C=c2sc(=C(C#N)C(=O)[C@H]3CCOC3)n(CC(N)=O)c2=O)s1	548289743	FIQXDEXUDYVJHM-JTQLQIEISA-N	419.484	-0.426	30	20	HBED	
COc1ccc(S(=O)(=O)NCCC(=O)NCCn2cnc(C#N)n2)cc1OC	563703239	PMYHBWYDKIGQCI-UHFFFAOYSA-N	408.440	-0.348	30	20	HBED	
CS(=O)(=O)NC[C@H]1CCC[C@@H]1NC(=O)CNS(=O)(=O)c1cccc(C#N)c1	579061549	GLXBWFGXFIOIAQ-HIFRSBDPSA-N	414.509	-0.329	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N(C)CC(=O)N2CCC[C@@H](C(=O)OCC)C2)C1=O	608789709	FYNZYQZHASCTME-CYBMUJFWSA-N	422.438	-0.777	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2c(CC)nn(C)c2CC)CC1	685346787	VFUVMUAIKZRZIR-UHFFFAOYSA-N	404.515	-0.393	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cc(S(=O)(=O)N(CC)CC)cn2C)CC1	728532952	OTDCGTXJZVEODV-UHFFFAOYSA-N	423.539	-0.437	30	20	HBED	
COCCNC(=O)[C@H](C#N)C(=O)CN1C(=O)N[C@](C)(c2ccccc2OC)C1=O	771581931	HSCVEEIJSXFMPF-CWTRNNRKSA-N	402.407	-0.066	30	20	HBED	
COC(=O)c1ccc2[nH]cc(C=NNS(=O)(=O)c3cn(C)c(=O)n(C)c3=O)c2c1	771896545	BYKXVUJDKIHCFQ-UHFFFAOYSA-N	419.419	-0.336	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)NC2(C(N)=O)CC2)cc1	807053184	KUMCRZRSNDLATC-FYJGNVAPSA-N	407.452	-0.428	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)N2CCC[C@H](C(N)=O)C2)c1	927569530	DRFRFDANKHEQFD-HIFRSBDPSA-N	421.475	-0.133	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1C[C@@]1(O)CCN(C)C1	1750966106	CFPNZFCFDCEJCD-OXQOHEQNSA-N	416.530	-0.341	30	20	HBED	
N#C[C@@H]1CN(c2nnc(Cc3ccccn3)n2C[C@@]2(O)CCS(=O)(=O)C2)CCO1	1771537560	QHGFNJGTUBEGCQ-QAPCUYQASA-N	418.479	-0.458	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CC[C@@]2(C1)CN(C(=O)Cn1ccncc1=O)CCO2	1779021328	MYSFXJGIUWTFTI-CCULFSDZSA-N	416.482	-0.455	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@]2(CN(C(=O)c3cc4n(n3)CCCNC4=O)CCO2)C1	1783893315	KUTXYTCBLLKSPU-KPZWWZAWSA-N	407.496	-0.222	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H]3COc4ccccc4O3)[C@H]2C1	1785044138	WWADDULVDIMXNX-DFEHZGFQSA-N	414.414	-0.106	30	20	HBED	
C[C@@H](Oc1ccccn1)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1	1791078019	QOEQSGLQMZLPOE-UGUYLWEFSA-N	401.419	-0.083	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1C[C@](C)(O)CN1C(=O)OC(C)(C)C)C2	1800454979	WNWRKHVMAPPYFL-QZDIBKHGSA-N	421.494	-0.030	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812881598	WREBERPTVOKNKS-DDUZABMNSA-N	415.450	-0.117	30	20	HBED	
CNC(=S)NCCC(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831216253	HEUAYTVTEKLIMS-IBGZPJMESA-N	408.524	-0.660	30	20	HBED	
CNC(=S)NCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)S)C2)C1	1837467477	NWCWHCONGGBPAH-WBMJQRKESA-N	404.558	-0.755	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnc(O)[nH]3)CCO2)C1	1838067814	HSSNCKJOOHQKBZ-LIRRHRJNSA-N	408.455	-0.242	30	20	HBED	
COc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C4(C#N)CC4)C3)C2)nn1	1838347147	NWZMKKILPAVNNX-IBGZPJMESA-N	401.423	-0.141	30	20	HBED	
Cc1n[nH]c(C)c1CC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1839242503	DOJUEBMFRMZCMV-LJQANCHMSA-N	404.423	-0.887	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc3n(n1)CCCN(C)C3)CCO2	1839622778	UHSBKMGPERIFMG-FQEVSTJZSA-N	401.467	-0.578	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CNC(=O)C1)CCO2	1839868449	YWCDXRJVXRCOAC-UZLBHIALSA-N	409.483	-0.438	30	20	HBED	
Cc1nnc(CCC(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)s1	1840041183	WZMOVAPDDPNFBR-GOSISDBHSA-N	422.463	-0.676	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CN1C(=O)C=CC1=O)CCO2	1840261803	ZQHFVVDWOHMUPW-LJQANCHMSA-N	423.491	-0.713	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CCN3C(=O)C=CC3=O)C2)C1	1840840412	QUSPWHOPISWWIR-HXUWFJFHSA-N	403.435	-0.829	30	20	HBED	
COCCn1c(N)c(C(=O)CN2CC[C@@H](Oc3ccc(C#N)cn3)C2)c(O)nc1=O	428789251	YGMPVDIOOBGKKC-CYBMUJFWSA-N	414.422	-0.220	30	20	HBED	
CC(C)[C@H](NC(=O)C(=O)Nc1nn(C(C)(C)C)cc1C#N)C(=O)N1CCOCC1	441431060	UNEUZXJMXGQHGU-AWEZNQCLSA-N	404.471	0.448	30	20	HBED	
COC(=O)[C@](C)(O)CNC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	485513355	DCIMVOJMZBWLKW-GOSISDBHSA-N	409.464	-0.001	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(CC#N)CC3)cc2)CC1	508052563	HGZSCJGNZHLAOY-UHFFFAOYSA-N	419.507	-0.179	30	20	HBED	
N#Cc1ccnc(N2CCN(C(=O)C(=O)N[C@H]3CCN(CC(F)(F)F)C3=O)CC2)c1	554126085	WQTBPBYOQHJPOR-ZDUSSCGKSA-N	424.383	-0.119	30	20	HBED	
C[C@@H]([C@@H](C)NC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1)N1CCOCC1	567260217	WMRSUBWAHLJWPA-CVEARBPZSA-N	400.483	-0.173	30	20	HBED	
CN1[C@H]2CC[C@H]1CC(N1CCN(C(=O)C(=O)NC3CCN(CC#N)CC3)CC1)C2	588125124	XTRFSYFVLCJFHB-ROUUACIJSA-N	402.543	-0.140	30	20	HBED	
COCc1ccc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CC(N)=O)c2=O)cc1	610245106	RZQIPANHWUQQFO-UHFFFAOYSA-N	414.487	-0.431	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@H](C)C(=O)N2CCC[C@@H](C(=O)OCC)C2)C1=O	726043913	VTYYRKNXSQCOCU-CHWSQXEVSA-N	423.422	-0.303	30	20	HBED	
C#CCOc1ccc(NC(=O)C(=O)N2CCN(CC(=O)NCCOC)CC2)cc1	749667504	TXQXFALQTIGRJZ-UHFFFAOYSA-N	402.451	-0.456	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)OCC(=O)N[C@](C)(C#N)C1CC1	762942215	LXPMGXRGUIKLQL-BBATYDOGSA-N	422.463	-0.196	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)NC(C)(CO)CO)c1	821571444	OHVKUTPJORVOPS-ZHZULCJRSA-N	412.468	-0.703	30	20	HBED	
N[C@@H](Cc1cccnc1)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC(=O)O)C2	1778055570	AITLERMGAZLYNA-CSODHUTKSA-N	414.462	-0.447	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)CN3CCN(C)CC3)CCO2)C1	1778971190	HXFCQQDJRSBQIQ-UTKZUKDTSA-N	408.543	-0.363	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(CN(C(=O)CN3C(=O)C=CC3=O)CCO2)C1	1781271931	SJBCSNGQPLZBMA-HXUWFJFHSA-N	419.434	-0.749	30	20	HBED	
CC(C)n1nc(C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)cc1C(=O)O	1783557224	ISOCYMLIIZKGEE-IBGZPJMESA-N	418.406	-0.306	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](CCC)NC(C)=O)C2	1792491482	YRWAIQQGSCKCRD-UGWWGFDHSA-N	420.510	-0.261	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CC(=O)Nc1cc(C)on1)C2	1793342839	VHWIGJLVIQNZCR-ZTENYAIWSA-N	418.450	-0.060	30	20	HBED	
N#Cc1cc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@@H]2CNC(=O)O2)ccc1F	1793418984	BFKIIJRDPDUFCX-KPEUIFRASA-N	416.409	-0.062	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(-c2ccncc2)[nH]n1	1798149428	ISBLUOMAZUXPIX-HBCWATKFSA-N	409.402	-0.237	30	20	HBED	
O=C(C#CC1CC1)NC[C@H]1CCN(C(=O)CN(CCO)CCO)[C@H]1c1cccnc1	1803454716	QWZVIOWWANUGGW-KNQAVFIVSA-N	414.506	-0.213	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc(C)cn3)C2)C1	1831390929	AICWDHHOJGRXTL-JXFKEZNVSA-N	402.451	-0.107	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C[C@H](NC)C(=O)O)CCO2	1835765937	HXZKVHVXPBJSMQ-JXFKEZNVSA-N	409.483	-0.301	30	20	HBED	
C#CC(=O)N1CCC(N2CCC(NC(=O)C3(N4CCN(C)CC4)CC3)CC2)CC1	1836376203	DIICLEPFFGLCNM-UHFFFAOYSA-N	401.555	-0.029	30	20	HBED	
C=CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc3n(n1)CCCNC3=O)CCO2	1836780925	KKXZRZGTNWHPEB-HXUWFJFHSA-N	417.466	-0.337	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@@H]2C[C@H](O)CN2)CCO3)cc1	1839078789	DTLWPFZAVPMMLF-BBTUJRGHSA-N	414.462	-0.649	30	20	HBED	
Cc1cc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c(C)n1C	1840043017	CJKSGFPNINGQOB-FQEVSTJZSA-N	403.435	-0.200	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CNC(=O)C(F)(F)F)CCO2)C1	1840203573	JBFCEPATZUQWOG-IINYFYTJSA-N	413.418	-0.560	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc(N3C(=O)C=CC3=O)cc1)CCO2	1840771777	OVFCQEAKNNQQMW-JOCHJYFZSA-N	423.425	-0.181	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)/C=C\C(=O)NC4CC4)C3)C2)CCC1	1840813934	FVZOPOZGDKGRBB-OLEQZPESSA-N	416.478	-0.029	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)CN4C(=O)C=CC4=O)C3)C2)CCC1	1840816446	TXLFLJFIDHZSHS-FQEVSTJZSA-N	416.434	-0.938	30	20	HBED	
N#Cc1cc(CC(=O)N2CC3(CCCN3C(=O)CN3C(=O)CNC3=O)C2)ccc1F	1841848022	GPHOJUIDNAINKI-UHFFFAOYSA-N	413.409	-0.005	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC(=O)N[C@@H]2CCCC[C@H]2C)c1=O	7394557	XYZMKRPWSQRLOR-ZIAGYGMSSA-N	405.455	-0.052	30	20	HBED	
C#CCNC(=O)COC(=O)CNS(=O)(=O)c1ccc(NC(C)C)c([N+](=O)[O-])c1	19183430	JVYXZGVZIIPZIQ-UHFFFAOYSA-N	412.424	-0.014	30	20	HBED	
CCN(CCC#N)S(=O)(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1	409562490	RAIQKYLSRPOXQP-UHFFFAOYSA-N	405.458	-0.057	30	20	HBED	
N#CCCN(CCC#N)C(=O)CN1C(=O)C(=O)N(CCCN2CCOCC2)C1=O	477627314	KARRYFYSEGLZSY-UHFFFAOYSA-N	404.427	-0.845	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@H]1CCN(S(C)(=O)=O)C1	510490731	JHGDYUDPXXLLIN-GXTWGEPZSA-N	414.509	-0.377	30	20	HBED	
N#CCNC(=O)CNC(=O)NC1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	511907088	RMHPCWBNBMCSHV-MRXNPFEDSA-N	401.423	-0.244	30	20	HBED	
N#Cc1ccnc(N2CCN(C(=O)C(=O)N[C@@H]3CCN(CC(F)(F)F)C3=O)CC2)c1	554126084	WQTBPBYOQHJPOR-CYBMUJFWSA-N	424.383	-0.119	30	20	HBED	
C[C@@H](NC(=O)C(=O)N1CCN(c2ncccc2C#N)CC1)[C@@H](C)N1CCOCC1	557702890	DACNEQBEPLANHX-HZPDHXFCSA-N	400.483	-0.173	30	20	HBED	
CC(C)(C)c1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)NCC(=O)NCC#N)cc1	588077252	NJJHNLVZTHLHQW-ZBFHGGJFSA-N	422.507	-0.136	30	20	HBED	
C#CCOc1ccc(F)cc1NC(=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NC	743915912	QFVLRHUHHUWFFO-AWEZNQCLSA-N	404.398	-0.371	30	20	HBED	
CCOC(=O)[C@H]1CCC(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[C@@H](C)C1	761266191	FEVUOAFSQMTEGI-QWRGUYRKSA-N	400.457	-0.282	30	20	HBED	
CCOC(=O)CON=C(C(=O)NC[C@@H]1CCN(S(C)(=O)=O)C1)c1cc[nH]n1	772436005	WSDCUNNWODMZGN-NSHDSACASA-N	401.445	-0.909	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(CCNS(=O)(=O)N2CCO[C@H](C#N)C2)CC1	800012634	JEKIUPRKDJNHPI-CQSZACIVSA-N	403.505	-0.402	30	20	HBED	
COC(=O)[C@@H](NC(=O)COC(=O)CNS(=O)(=O)c1ccccc1C#N)C(C)C	811068921	UVJGWYUVWYCDCB-INIZCTEOSA-N	411.436	-0.306	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2ccc(Cl)cc2-n2cncn2)c(=O)n(C)c1=O	814883329	JJFVZCTVXLHQIK-UHFFFAOYSA-N	423.842	-0.370	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(C[C@H](O)COc2ccc(CCOC)cc2)CC1	815079337	POBAXZLHVHMTCY-SFHVURJKSA-N	411.524	-0.300	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1CC1(O)CCC1	1510222985	YGCUXZVVLKVMHH-UKRRQHHQSA-N	423.543	-0.020	30	20	HBED	
CN1CCN(CC(=O)N2CC[C@]3(C2)CN(C(=O)c2cc(C#N)c[nH]2)CCO3)CC1	1778261532	HAIRYQNHHOIIGR-FQEVSTJZSA-N	400.483	-0.423	30	20	HBED	
COc1ccc(C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)C#CC(=O)O)C3)nn1	1779957485	YBOQAJKQJJYWIL-AUUYWEPGSA-N	402.407	-0.299	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(CCN(C(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC)C2)C1	1783786875	IPWJHLPIIGGOQZ-JLTOFOAXSA-N	423.466	-0.094	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3CCC(=O)N3)[C@H]2C1	1786568872	JAYKNXWLPDZEFB-VIDVPJGOSA-N	404.467	-0.897	30	20	HBED	
C#CCCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CNCP(=O)(O)O)[C@H]2C1	1786792928	JVBNOWMKBLOBRJ-KKUMJFAQSA-N	401.400	-0.506	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1cc(C)no1	1793886405	PZOQCCMFJUCTRR-CXMDPZGFSA-N	402.451	-0.026	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1(O)CCCCC1	1797783821	NTDFWCUEXSPDNZ-VYCZESIESA-N	405.495	-0.201	30	20	HBED	
C=CCC(F)(F)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](COC)NC(C)=O)C2	1800547005	PJCAIWVPGUJPSL-XGUBFFRZSA-N	403.426	-0.062	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CSCC(=O)O	1801019886	WHVGILLNBKGBAA-YOEGPNAJSA-N	411.480	-0.748	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NC(C)=O)CCO2	1831466526	PQKQEWGATBZHJQ-YWZLYKJASA-N	411.499	-0.051	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C)nn3C)CCO2)C1	1834158563	RAJDYPONEKNDBI-UZLBHIALSA-N	404.467	-0.163	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CCC(=O)N3)CCO2)C1	1835118506	FXCBIBCKFRRWIS-YWZLYKJASA-N	421.498	-0.997	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc[nH]3)C2)C1	1835673089	WARCSLPVXUDGAD-IBGZPJMESA-N	404.471	-0.238	30	20	HBED	
Cc1nc(F)ccc1C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1838268597	PTPMULCRQJGGLU-IBGZPJMESA-N	405.382	-0.313	30	20	HBED	
CC(=O)NCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)ON=C(C)C)CCO2	1839228324	ZQOQTDQARNJWCY-DNVCBOLYSA-N	412.487	-0.230	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CCO2)C1	1840607689	WAVBOOKFLYTHTD-MXTNKPTQSA-N	420.510	-0.383	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)c4ccc(O)nn4)C3)C2)CCC1	1840813279	RBHDCRAJSZLBNF-IBGZPJMESA-N	401.423	-0.054	30	20	HBED	
CN(CCOCc1ccc(C#N)cc1)C(=O)CNS(=O)(=O)c1c[nH]c(C(N)=O)c1	426023625	QXKUYINRGMSUTA-UHFFFAOYSA-N	419.463	-0.061	30	20	HBED	
CC(C)NS(=O)(=O)NCCNC(=O)N1C[C@@H](C#N)[C@@]2(C1)C(=O)Nc1ccccc12	429192439	RHWFUMYIUWRJFJ-FZKQIMNGSA-N	420.495	-0.126	30	20	HBED	
N#C[C@@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CCO1	436136364	ZXRTWBOKOAWMEH-OAHLLOKOSA-N	423.451	-0.348	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)NC[C@H]3CCN(S(C)(=O)=O)C3)CC2)c1C#N	472053989	JKXPYLLUFFMIMD-CQSZACIVSA-N	409.516	-0.287	30	20	HBED	
C[C@@H](O)C(=O)N1CCN(c2ccc(C#N)c(N3CCN(C(=O)[C@@H](C)O)CC3)n2)CC1	472358056	FVZFPDOBROLUSV-HUUCEWRRSA-N	416.482	-0.988	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCC(=O)N1CCN(C)CC1	482148143	GLAUFKHJNCCXJI-AWEZNQCLSA-N	407.496	-0.495	30	20	HBED	
C[C@H]1[C@@H](NC(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)CCS1(=O)=O	551584265	IMHTWLHJARJEKZ-GWCFXTLKSA-N	405.411	0.513	30	20	HBED	
CN(C)S(=O)(=O)c1cccc2c1CCN(S(=O)(=O)N1CCO[C@@H](C#N)C1)C2	556392258	AMVOZNBPJJBBRG-AWEZNQCLSA-N	414.509	-0.236	30	20	HBED	
N#Cc1cc(N2CC[C@H](CO)[C@H](O)C2)cc(N2CC[C@H](CO)[C@H](O)C2)c1[N+](=O)[O-]	577314081	LNPXLKHSPRJSJL-XHSVMWQWSA-N	406.439	-0.175	30	20	HBED	
N#Cc1ncn(CCNC(=O)C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)n1	588708384	RYJKIGAGHPSQLA-UHFFFAOYSA-N	417.451	-0.311	30	20	HBED	
C#CCOc1ccc(NC(=O)C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)cc1	731126322	NULIEMMVSWNIQF-UHFFFAOYSA-N	414.462	-0.360	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)N(CC#N)c2ccccc2)n(C)c1=O	754809219	IVSBDBCDXKYMMG-UHFFFAOYSA-N	410.390	-0.466	30	20	HBED	
CNC(=O)Cn1cc(NC(=O)C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)cn1	755538594	SPEWYLSCSTVNKE-DGCLKSJQSA-N	419.442	-0.557	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@@H](C)C(=O)Nc2ccc3nc(O)[nH]c3c2)CC1	761038462	VJRXGMDSKACUDW-LBPRGKRZSA-N	406.468	-0.319	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N(C)CC(=O)N2CCC(C(=O)O)CC2)c1	767140650	YVBQBGNYUVSASX-UHFFFAOYSA-N	421.475	-0.007	30	20	HBED	
C#C[C@@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1)[C@@H]1CCCO1	773556637	HEMBJOGFFZFJMT-OLZOCXBDSA-N	410.452	-0.425	30	20	HBED	
C=C[C@@H]1OCC[C@H]1C(=O)N1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)CN1C(=O)C(=O)N(C)C1=O	1000704650	KVSCNZMWYQIADV-DGTMBMJNSA-N	404.423	-0.754	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)NCCS(=O)(=O)N3CCOCC3)CC2)cn1	1311750191	PWFQJILANSOJKP-UHFFFAOYSA-N	408.484	-0.553	30	20	HBED	
C[C@@H](O)C(=O)N1CCN(C(=O)CC[C@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)CC1	1319874995	AUCFDNMENUSLBD-CZUORRHYSA-N	413.434	-0.185	30	20	HBED	
CNS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@](F)(C#N)C1	1618844963	PRRHOBXBEMCOLU-FZMZJTMJSA-N	420.492	-0.829	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CC[C@]2(C1)CN(C(=O)CN1CCCC1=O)CCO2	1779016950	WIPPHFNJWRFCCA-DZSVRRGNSA-N	405.499	-0.090	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779017487	QEMDDQFDYFIOEP-HOVJHJAMSA-N	408.503	-0.265	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](O)CCSC)C2)C1	1783959276	CALLDSBQQCDNEC-WIXIHDJSSA-N	411.524	-0.211	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CS(=O)(=O)CC)C[C@@H]21	1784477484	DKAMUMQPQSIYIG-VGWMRTNUSA-N	400.497	-0.561	30	20	HBED	
C#CCCCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@H]3NC(=O)NC3=O)[C@H]2C1	1785155701	WUYRHKHVWDAHMQ-JONQDZQNSA-N	404.467	-0.242	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(CCN(C(=O)Cn3cc(C)c(O)nc3=O)C2)C1	1785354687	QQVBFAGXZSSMMI-FQEVSTJZSA-N	402.451	-0.109	30	20	HBED	
CC(=O)N1CCN(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)[C@H](C)S)[C@H]3C2)CC1	1791261673	VSVNQMXXQJCBPL-HJWJTTGWSA-N	412.556	-0.552	30	20	HBED	
Cc1cn(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)[C@H](C)S)C[C@@H]32)c(=O)nc1O	1792132517	XGOMIGMLGZLSOK-XUXIUFHCSA-N	410.496	-0.445	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1CCOC1=O)C2	1792489424	WKUHCPVAQBUIPM-KQORHLAWSA-N	420.466	-0.723	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)n1cncn1)C2	1792491253	DEQRFYHPERFSPF-PYUXSEGLSA-N	402.455	-0.713	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(O)ncn1	1793491899	MAZHWVBKWSINQZ-YWVIFJGQSA-N	402.455	-0.333	30	20	HBED	
N#CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CNC(=O)c1cccs1)CCO2	1833031354	LAMWSHRZFGGAJM-SFHVURJKSA-N	406.464	-0.152	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cn1cnnn1)CCO2	1836141858	BWEDLMRRNGRUGS-GOSISDBHSA-N	408.459	-0.888	30	20	HBED	
CC[C@@H](NC)C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837441790	GLVIMIZDKCWHGI-HPNSBFNSSA-N	409.531	-0.088	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@]2(COCCN(C(=O)c3ncon3)C2)C1	1837564160	AEZUSDBZQRALPM-NXFFSXPPSA-N	403.395	-0.148	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)CNC(=N)N)C3)C2)c1	1838906006	LMSAFPWNGIXOJH-IBGZPJMESA-N	400.439	-0.889	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCCC3=O)C2)C1	1839224801	ZBFLUYRGVKQVIZ-JXFKEZNVSA-N	424.498	-0.134	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)n3cnnn3)C2)C1)C(F)(F)F	1839895262	SSXOXHPJQKKOTK-DOMZBBRYSA-N	418.376	-0.191	30	20	HBED	
Cn1cc(C[C@@H](O)C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cn1	468403856	ZUVKVMHZDLIDBP-MRXNPFEDSA-N	403.464	-0.272	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCN2CCc3sccc3C2)CC1	479081330	XKMVUICZTRCVDT-UHFFFAOYSA-N	419.551	-0.331	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2cc(C(=O)NCCC(N)=O)ccc2F)C1=O	521455898	WNWYVMLAVDJOST-UHFFFAOYSA-N	419.369	-0.654	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2cc3c(cc2OC)OCO3)c(=O)n1C	544726402	LROHRMGSTMFEKK-UHFFFAOYSA-N	417.443	-0.550	30	20	HBED	
C[C@@H](NC(=O)C(=O)NCCN1CCN(S(C)(=O)=O)CC1)c1cccc(C#N)c1	585774236	VNVYTPUZCKZTGA-CQSZACIVSA-N	407.496	-0.571	30	20	HBED	
CCOCCCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2ccccn2)c1=O	603795925	WBKNHNHZNCIKMY-UHFFFAOYSA-N	416.503	-0.003	30	20	HBED	
CCn1c(O)nc2cc(C(=O)[C@H](C#N)C(=O)N3CCS(=O)(=O)CC3)ccc2c1=O	732911196	ZNNJKSHKDBZDBZ-ZDUSSCGKSA-N	418.431	-0.299	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@@H](C)N2C(=O)[C@H]3CCCC[C@H]3C2=O)CC1	733150082	AEOUFAZFAUVJPL-ZACQAIPSSA-N	402.495	-0.166	30	20	HBED	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NS(=O)(=O)CCCC#N)c1	776117058	HWYZXENIANRZQZ-UHFFFAOYSA-N	418.497	-0.371	30	20	HBED	
CCOC(=O)CON=C(C(=O)NCC1CCN(S(C)(=O)=O)CC1)c1cc[nH]n1	789994901	HLWZIQNVYZBJDL-UHFFFAOYSA-N	415.472	-0.519	30	20	HBED	
CCN(CCS(C)(=O)=O)C(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	808237148	DSXJLVPTXCUAFB-INIZCTEOSA-N	420.491	-0.332	30	20	HBED	
CS(=O)(=O)N1CCC[C@@H]1Cn1c([C@H]2CCOC2)nnc1N1CCO[C@@H](C#N)C1	1698310418	LOWQDWUPXVHWKM-ZNMIVQPWSA-N	410.500	-0.065	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)CN3CCN(C)CC3)C2)C1	1778261637	JQWPMRWPAKPCKE-LAUBAEHRSA-N	408.543	-0.363	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)[C@H]3CC(c4ccccc4)=NN3)C2)C1	1782608673	XPAYFZIFLWNJAX-DYESRHJHSA-N	410.430	-0.330	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@@]3(CCN(C(=O)CN4C(=O)C=CC4=O)C3)C2)cc1	1784117754	FLYACAGSZZAIKR-OAQYLSRUSA-N	408.414	-0.073	30	20	HBED	
CNC(=S)NCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795599243	ZRPAPRYVODIPHZ-MIFYACCESA-N	424.571	-0.658	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1ccccc1=O	1795772362	JRKVYGXGQAEITB-IBRLJDPESA-N	414.462	-0.704	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CNCP(=O)(O)O	1795965433	YTPKJZBUCMKICV-XJFOESAGSA-N	403.416	-0.078	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCCCC3)C2)C1	1831391089	GOOKLKVGBURMFP-GHTZIAJQSA-N	407.511	-0.033	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H]3CCC(=O)N3)CCO2)C1	1835308739	LHTAMNUNZSGPDM-QEEYODRMSA-N	409.483	-0.706	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)c4cc(O)nc(O)n4)C3)C2)CC1	1835342137	LICVBSOAHBADGT-SFHVURJKSA-N	403.395	-0.738	30	20	HBED	
COCCn1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)CCC#N)CCO3)C2)n1	1835357394	WNZHAEHKZGWPHR-IBGZPJMESA-N	405.455	-0.097	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCCCC3)CCO2)C1	1835372584	UMLFJLLMBNXNBV-WIYYLYMNSA-N	407.511	-0.033	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)Cn1ccnn1)CCO2	1836205859	JXPKOBKDBPDSDB-IBGZPJMESA-N	407.471	-0.283	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCOC[C@]2(C1)CN(C(=O)Cn1ccnn1)CCO2	1836210636	RKLYJWBZXBEHMR-LKQKOTCASA-N	416.438	-0.553	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1837375587	SOTNRWGPRGKUEC-YWZLYKJASA-N	406.483	-0.436	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837446736	OCQREDKGGCWDFS-WXGGMYKSSA-N	423.514	-0.561	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CCCS3(=O)=O)CCO2)C1	1839779854	QYKOHOSAWCGRMF-KBXCAEBGSA-N	413.496	-0.430	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)/C=C/C(=O)NCc3ccco3)C2)C1	1839808689	XEMFWZZJCKXHIO-RRFGBZISSA-N	401.419	-0.458	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)COc3ccc(C(=O)OC)cc3)C2)C1	1839811715	KPJRLPSUOHOANA-NRFANRHFSA-N	416.430	-0.058	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccn4cncc4c3)C2)C1	1840042250	IVUNZUGZPBRIRG-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)NC(=O)NCC)C2)C1	1840168484	LDBIVDYROFXSGJ-JXFKEZNVSA-N	408.499	-0.046	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N1CC2(CCCN2C(=O)C#CC(=O)O)C1	1846197412	HYSVADOHETZKEF-LBPRGKRZSA-N	422.438	-0.954	30	20	HBED	
Cc1ccc(S(=O)(=O)NCCN(C)S(=O)(=O)N2CCO[C@@H](C#N)C2)cc1	410134312	HYJHYZCPACDYOP-AWEZNQCLSA-N	402.498	-0.326	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)NC[C@@H]2CC[C@@H](C(N)=O)O2)CC1	470173222	JZNLEMWMKVVIJT-GJZGRUSLSA-N	421.479	-0.393	30	20	HBED	
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)NCC(=O)NCC#N)c1	477535067	ASGSJDQXXNEIMZ-UHFFFAOYSA-N	424.483	-0.465	30	20	HBED	
C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)NCCn3cnc(C#N)n3)CC2)C1	554291737	FGVXSSNVAZSSQM-HZPDHXFCSA-N	402.503	-0.019	30	20	HBED	
Cn1cc(C=c2sc(=C(C#N)C(=O)C(C)(C)C)n(CCS(C)(=O)=O)c2=O)cn1	729672009	ZKGUZEHIPNNIEJ-UHFFFAOYSA-N	422.532	-0.194	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(Cc2cc(C(=O)OC)cc(C(=O)OC)c2)CC1	766936178	DNOABICQMASGDV-UHFFFAOYSA-N	409.464	-0.155	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COC(=O)c2cnn[nH]2)CC1	805605604	LILSSQJRAQDSSZ-UHFFFAOYSA-N	404.408	-0.634	30	20	HBED	
Cc1c(C#N)nn(-c2cccnc2)c1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	821638339	SCWNPTKUMMMJBP-UHFFFAOYSA-N	419.405	-0.167	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COC(=O)[C@@H]2COCCO2)CC1	915414787	FNKMDTVTNDJSDZ-HNNXBMFYSA-N	423.447	-0.650	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)COc3ccc(O)nn3)CCO2)C1	1778972352	BRIHFIWIGGQTRT-VBKZILBWSA-N	420.466	-0.036	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C1(C#N)CC1)C2	1779201754	VWDATWRVADSKSD-ZXYWRSMDSA-N	408.455	-0.131	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cn3cccnc3n1)C2	1782010587	UXJKNSFIUZJBIG-FOIQADDNSA-N	411.418	-0.055	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cnn3c1OCCC3)C2	1782015413	OFYAMUJRGURUKG-FOIQADDNSA-N	416.434	-0.119	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC[C@]4(CN(C(=O)C#CC(=O)O)CCO4)C3)c2c1	1782198028	HTNFFIVDAWNEOD-FQEVSTJZSA-N	407.386	-0.034	30	20	HBED	
COc1cncc(CCC(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)c1	1783557422	MAMYXSOKPYSRJS-FQEVSTJZSA-N	401.419	-0.059	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@@H](NC)C(=O)O)C[C@@H]21	1788572629	CHLJEZLIAUBYLD-ARKGTOAJSA-N	411.499	-0.398	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(C#N)c[nH]3)[C@H]2C1	1789344653	NSLASSIVLQVQQW-HPZZRFSDSA-N	419.438	-0.456	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN(CCO)CCO)[C@H]2C1	1790907583	XRGJDYULAARCLQ-NBOOPKSLSA-N	417.572	-0.793	30	20	HBED	
C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@]3(O)CCN(C(=O)OC(C)(C)C)C3)[C@H]2C1	1791332744	HVHQQWKCLOVXEH-VCAMNPENSA-N	421.494	-0.029	30	20	HBED	
CN[C@H](CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1ccc(C#N)cc1)C2)C(=O)O	1795641106	WKWQIMPAQJCCML-AXVVYFOYSA-N	414.462	-0.247	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNC(=O)C(F)(F)F)C2	1797709874	NQEZZKCXGJEKKX-OPDFLTKYSA-N	421.416	-0.172	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](COC)NC(C)=O	1798636162	YGFLWEXAUZLURV-YQLKDAMXSA-N	406.483	-0.366	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)c2cccc(=O)n2O)[C@H]1c1cccnc1	1804950889	LJDIELBJQCDNLJ-AUUYWEPGSA-N	410.386	-0.112	30	20	HBED	
O=C(O)C#CC(=O)Nc1cc([C@H]2CCCCN2C(=O)CCN2C(=O)C=CC2=O)[nH]n1	1822196593	CEJBJGCODFTHCD-CYBMUJFWSA-N	413.390	-0.195	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnn4c3CCC4)C2)C1	1831398820	LQXYERZRNPWKOW-KKSFZXQISA-N	416.478	-0.062	30	20	HBED	
COC(=O)CSCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)S)C2)C1	1831448360	AVXCBAHBXGSQFE-BLLLJJGKSA-N	406.526	-0.333	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)CCS(C)(=O)=O)C2)C1	1832462838	XFZGJTBTTHIDQY-KRWDZBQOSA-N	420.553	-0.203	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)Cn1cnnn1)CCO2	1836141859	BWEDLMRRNGRUGS-SFHVURJKSA-N	408.459	-0.888	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CCC(OC2CCN(C(=O)C(O)O)CC2)CC1	1836631048	MMMVJXSSXGBRHZ-UOBPLZBXSA-N	413.471	-0.175	30	20	HBED	
Cn1ncnc1C(=O)N1CCOC[C@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837561305	GGYPQFKXBYTNIB-SVRLSDIQSA-N	416.438	-0.403	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCC(=O)NC3)C2)C1	1839222065	AUSXFPSBGAEYCF-GUXCAODWSA-N	424.498	-0.230	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CNC(=S)NCC)CCO2	1839655906	WGNHYTGSROMQHR-LJQANCHMSA-N	410.540	-0.270	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3nccnc3C(N)=O)C2)C1	1839843134	RIFBLRAUSAUOOX-JLTOFOAXSA-N	417.466	-0.142	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCCC12CN(C(=O)c1cc3n(n1)CCNC3=O)C2	1845187896	HRCKVMFBIJPLOI-UHFFFAOYSA-N	415.450	-0.047	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CCCC34CN(C(=O)CN3C(=O)CNC3=O)C4)c2c1	1845581253	QVWOCYMXLVTWTD-UHFFFAOYSA-N	421.417	-0.197	30	20	HBED	
C[C@@](C#N)(NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1)C1CC1	52716257	OVTGPAGREBWWBQ-KRWDZBQOSA-N	409.468	-0.507	30	20	HBED	
COC(=O)[C@@H]1[C@@H](O)CCCN1C(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2F)n1	445198892	QBPVXFXLNJGQBQ-HOCLYGCPSA-N	415.381	0.346	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)C1=O	522991873	SBWILASPNJTIRU-UHFFFAOYSA-N	413.434	-0.011	30	20	HBED	
COCCO[C@H]1C[C@@H](CO)CN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1	576674630	JMEDJWSKZVYNMU-CVEARBPZSA-N	411.480	-0.291	30	20	HBED	
C[C@H](O)CN(C(=O)C(=O)N[C@H]1CCCN(c2ccc(C#N)cc2)C1=O)[C@H](C)CO	581569698	OTKPAXFMQNXDNI-KEYYUXOJSA-N	402.451	-0.240	30	20	HBED	
N#Cc1ccc(CNC(=O)C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)c(F)c1	586860686	NQYFEMMJGFHZOI-UHFFFAOYSA-N	417.441	-0.683	30	20	HBED	
C=CCOC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C)C(=O)OC	619511386	NAKVQBRPYHPYAI-CQSZACIVSA-N	415.468	-0.480	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(CC(=O)Nc3ccccc3)CC2)C1=O	623208788	JFDROGMZQCACSV-UHFFFAOYSA-N	413.434	-0.254	30	20	HBED	
C=CCN(Cc1ccccc1)C(=O)C(=O)NCCN1CCN(S(C)(=O)=O)CC1	671357371	HVGXTOBEEUTZJA-UHFFFAOYSA-N	408.524	-0.105	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cnn(C(C)(C)C)c2)c(=O)n1CC(N)=O	727161326	VMDKCWYRUCPLJR-UHFFFAOYSA-N	414.491	-0.848	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)NCCS(=O)(=O)N2CCSCC2)CC1	730584663	ZNYBSJCDJCPROY-UHFFFAOYSA-N	402.542	-0.464	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccc(OC)cc2)c1=O	758075354	FQXRZVWDCKVDEV-UHFFFAOYSA-N	409.467	-0.087	30	20	HBED	
CN1CCC[C@@H]1C(=O)N1CCN(C(=O)NCCN/C(O)=C2/N=CC=CC2=O)CC1	766983825	RFHOILJMWSVWTH-UPTRSRDDSA-N	404.471	-0.539	30	20	HBED	
C#C[C@H](NC(=O)C(=O)Nc1ccc(S(=O)(=O)NCCOC)cc1)[C@@H]1CCCO1	773797448	NEJHQJQAZXQMAU-HOTGVXAUSA-N	409.464	-0.153	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)NCCN1CCN(C(=O)OC(C)(C)C)CC1)[C@H]1CCCO1	790309913	OZGDROJCQISCMY-HZPDHXFCSA-N	408.499	-0.048	30	20	HBED	
Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1	1318108137	YCTKBPZSMWNAIX-ROUUACIJSA-N	423.539	-0.352	30	20	HBED	
CS(C)(=O)=NS(=O)(=O)N1CCN(C[C@H](O)COc2ccccc2C#N)CC1	1654452737	YTIXHRWKTXRAGK-HNNXBMFYSA-N	416.525	-0.112	30	20	HBED	
Cc1cc2nnc(C(=O)N3CC[C@]4(CN(C(=O)C#CC(=O)O)CCO4)C3)c(C)n2n1	1777784811	PGWFQJVCRXIJHX-IBGZPJMESA-N	412.406	-0.727	30	20	HBED	
O=C1CC(C(=O)N2CC[C@]3(CN(C(=O)/C=N/O[C@@H]4CCCCO4)CCO3)C2)=NN1	1778940132	WDACQQWUGPCEAC-FAEOQQOKSA-N	407.427	-0.779	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](O)N3CCOCC3)C2)C1	1779086318	FVZLYBRLBVIORS-LESCRADOSA-N	401.529	-0.579	30	20	HBED	
Cn1nncc1C(=O)N1CCO[C@]2(CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1779099652	KCNAINZPQGPEOY-SOOUNPCTSA-N	406.443	-0.212	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2CC[C@]3(CN(C(=O)CC[C@H](N)C(N)=O)CCO3)C2)c1	1782056776	KSWUJHSTWJLGPF-UWJYYQICSA-N	413.478	-0.097	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCN3CCOCC3)[C@H]2C1	1786744313	IQEKQIJOQHRBNZ-VJANTYMQSA-N	407.511	-0.273	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(O)n[nH]3)C[C@@H]21	1786857722	AMRJPUZFZIQOIB-YDHLFZDLSA-N	404.471	-0.010	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CC[C@H](N)C(N)=O)C[C@@H]32)c1	1789344150	RSURUFHAALAZJY-YXWQFLTLSA-N	402.455	-0.928	30	20	HBED	
C=CCC(F)(F)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)C[C@@H]21	1790876505	CWKRAXWDVLSDTJ-CYDGBPFRSA-N	414.409	-0.224	30	20	HBED	
CC(=O)NC(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1793375993	QZQYBEJYGVTRMN-APKMEKICSA-N	407.515	-0.038	30	20	HBED	
C#CCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](COC(C)=O)OC(C)=O)C2	1800995391	CXVWQFNKOZANEQ-ZMMAXQRCSA-N	408.451	-0.126	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H](CNC(=O)CNC(=N)N)[C@H]1c1cccnc1	1807052307	ORGQJNKUOLBXOU-NVXWUHKLSA-N	414.514	-0.148	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cccc(=O)n3O)CCO2)C1	1833470015	RAGISWPJUMSQCV-FOIQADDNSA-N	421.450	-0.253	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc(O)[nH]3)C2)C1	1835677930	QXPUTULJTVSZKC-LJQANCHMSA-N	420.470	-0.533	30	20	HBED	
C=CCC(CC=C)C(=O)N1CCOC[C@@]2(CN(C(=O)CC[C@@H](N)C(N)=O)CCO2)C1	1835735653	KCUAPBRZOVQYKQ-DYESRHJHSA-N	422.526	-0.196	30	20	HBED	
C#CC(=O)N1CCC(N2CCC(NC(=O)[C@H](COC(C)=O)OC(C)=O)CC2)CC1	1835754710	PPJQRMVPHSBFPG-SFHVURJKSA-N	407.467	-0.314	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCc3nc(N)n[nH]3)CCO2)C1	1837269121	NIYWOPRPOGWFER-AUUYWEPGSA-N	422.486	-0.633	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cccnn1)CCO2	1837868098	SJMDJGCAIBOJMN-KKHYBRAUSA-N	415.450	-0.595	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)S)C2)C1)N1CCN(C)CC1	1839105823	FAVADTZRGJATDW-FRQCXROJSA-N	414.572	-0.603	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@@]2(CN(C(=O)COc3ccc(O)nn3)CCO2)C1	1839667220	DTJUMNCNLRZHSW-LJQANCHMSA-N	419.438	-0.433	30	20	HBED	
COC(=O)CCCCCC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840236822	WYNDQQGIICXRPJ-FQEVSTJZSA-N	424.450	-0.346	30	20	HBED	
C[C@@H](C#N)CN(C)S(=O)(=O)N1CCN(S(=O)(=O)N(C)C[C@@H](C)C#N)CC1	409539012	ZTYODQHKTCTUIF-KBPBESRZSA-N	406.534	-0.723	30	20	HBED	
C[C@@H](CNC(=O)C(=O)NC1CCC(Oc2ncccc2C#N)CC1)S(N)(=O)=O	446189943	ZCJZSQKWPGWCBY-XGNXJENSSA-N	409.468	-0.447	30	20	HBED	
N#CCCNS(=O)(=O)c1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1	608818987	RWUJKZOVELQGEH-UHFFFAOYSA-N	402.436	-0.172	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2ccc([N+](=O)[O-])cc2)c(=O)n1CC(N)=O	608911289	YVNCEFSXUNBSQO-UHFFFAOYSA-N	413.415	-0.915	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)NCCN1CCN(S(C)(=O)=O)CC1	611577496	FDOHVXWDRUMDOO-UHFFFAOYSA-N	412.520	-0.985	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NCc2ccc(C#N)cc2)n(C)c1=O	746541382	HDXFRFSTMQBSPO-UHFFFAOYSA-N	410.390	-0.835	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NC(=O)Nc2ccc3c(c2)OCO3)CC1	761032780	NMXDPRMZDUDWND-UHFFFAOYSA-N	423.451	-0.851	30	20	HBED	
CCOC(=O)CON=C(C(=O)NC[C@H]1CCC[C@]12NC(=O)NC2=O)c1cc[nH]n1	772329892	LKEOPKWPKUATIZ-QGHHPUGFSA-N	406.399	-0.812	30	20	HBED	
CC(C)Cn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cnn(C)c2)c1=O	837712921	DSUASSZQSMULDW-UHFFFAOYSA-N	401.492	-0.339	30	20	HBED	
CS(=O)(=O)NCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@](F)(C#N)C1	1750217950	QYTJKWXKBIMKOM-SMDDNHRTSA-N	420.492	-0.829	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)c3cc(O)nc(O)n3)CCO2)C1	1778970859	JCRZKEYBOGVUNH-ORAYPTAESA-N	406.439	-0.096	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H](C)[C@H]1SC(=N)NC1=O)CCO2	1783896099	XUYFLLHUWHFZNJ-DJQAVVSRSA-N	400.526	-0.063	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCOC3=O)[C@H]2C1	1784280049	KJIWRJPENYMJJC-YHUYYLMFSA-N	409.483	-0.009	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](CCC)NC(C)=O)C2)C1	1785439838	KDMYYTGGWOENBB-UXTXJKSZSA-N	420.510	-0.021	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C[C@H]1NC(=O)NC1=O	1794209585	IHDXMUOJVDJQRF-GLDUAVKZSA-N	421.454	-0.248	30	20	HBED	
N#CCc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@@H](N)CCC(N)=O)cc1	1795534393	URFTXERCBSSONW-ZMMAXQRCSA-N	413.478	-0.451	30	20	HBED	
CC(C)CNC(=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1796465387	SSZHZFFLZMBUDK-STNLREANSA-N	407.515	-0.180	30	20	HBED	
Cc1cc(C(=O)NCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C2(C#N)CCC2)C3)no1	1797832056	YJHWDOIRRGHPNW-XOIINTDNSA-N	415.450	-0.004	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc(-n2cccn2)nc1	1798214489	RPYUKOXCZOTSIR-CCWDJLKJSA-N	409.402	-0.442	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCCS1(=O)=O)C2	1799397432	PGUCMIKTNUDXDO-RBZJEDDUSA-N	415.512	-0.046	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN(C)C(=O)C(=O)O	1801330387	BOELBTCAOSWKNY-BTTYYORXSA-N	409.439	-0.323	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)c1cnncc1C(=O)O)CC2	1825667853	YYVBNIBUBRIGNL-MRVPVSSYSA-N	415.387	-0.055	30	20	HBED	
COC(=O)CSCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)S)C2)C1	1831448371	AVXCBAHBXGSQFE-MLGOLLRUSA-N	406.526	-0.333	30	20	HBED	
N#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnncc3C(=O)O)C2)C1	1835359892	NMKQDWCOMUEUGC-SFHVURJKSA-N	403.395	-0.451	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccncc3=O)CCO2)C1	1839662656	YJIMZTGVSDLEOP-PKOBYXMFSA-N	424.523	-0.346	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc4c(c3)n(C)c(=O)n4C)C2)C1	1839808332	NYOCZQHGDLNDJS-OAQYLSRUSA-N	412.446	-0.420	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CCCC23CN(C(=O)CN2C(=O)CNC2=O)C3)c1	1844725468	VUHAMEQOJRUJTN-UHFFFAOYSA-N	411.418	-0.064	30	20	HBED	
CN(CC(=O)NCCN1CCCS1(=O)=O)S(=O)(=O)c1ccc(C#N)cc1	61597997	LRFDYJSNUDYLRU-UHFFFAOYSA-N	400.482	-0.670	30	20	HBED	
CN1CCC(n2ccc(NC(=O)C(=O)N(CCC#N)CCN3CCOCC3)n2)CC1	427217665	REZIAYSGCQCPIA-UHFFFAOYSA-N	417.514	0.163	30	20	HBED	
COC(=O)[C@H]1CNC(=O)CN1S(=O)(=O)c1ccc(C#N)c(Br)c1	447941440	FDUVCPSZXBOEGG-LLVKDONJSA-N	402.226	-0.017	30	20	HBED	
CCS(=O)(=O)NCCCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1	481217556	DFDJHBIQJHGSSX-GFCCVEGCSA-N	402.498	-0.329	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCCN1CCC[C@H](C(N)=O)C1	481535203	OXLYTRSNPJJFHL-HOCLYGCPSA-N	421.523	-0.071	30	20	HBED	
C=CCNC(=O)Nc1ccc(NC(=O)C(=O)N2CCN(C(=O)[C@H](C)O)CC2)cc1	498701710	MYWGPRDMRNVXIM-ZDUSSCGKSA-N	403.439	-0.016	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(S(N)(=O)=O)o3)CC2)cc1	604046375	CJHXTUHREQLETL-UHFFFAOYSA-N	424.460	-0.055	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cccc(OC)c2)c(=O)n1CC(N)=O	608911752	PBCPEFKTVZCVAA-UHFFFAOYSA-N	400.460	-0.567	30	20	HBED	
O=C([C@@H]1CCCCN1C(=O)C/N=C1/NS(=O)(=O)c2ccccc21)N1CCOCC1	727332006	IBWGVLUDJPWBRG-HNNXBMFYSA-N	420.491	-0.035	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)CC1	728535066	XDGGHXHSBCPZLZ-HNNXBMFYSA-N	418.519	-0.096	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)NC2CCN(CC(=O)N(C)C)CC2)c1	731655425	LOBNRSOXMKIJAX-UHFFFAOYSA-N	406.508	-0.120	30	20	HBED	
C[C@@H](O)c1cn(CC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)nn1	762970723	CXKVDOXYSMJIBK-CYBMUJFWSA-N	404.452	-0.264	30	20	HBED	
CCOC(=O)C(=O)N1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	765568179	MTOANDHBKARINQ-CYBMUJFWSA-N	422.463	-0.541	30	20	HBED	
CNS(=O)(=O)CCn1c(-c2ccc(C#N)cc2)nnc1N1CCNC(=O)CC1	1711418932	STFQWGSYYVIOIL-UHFFFAOYSA-N	403.468	-0.308	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CC[C@]2(C1)CN(C(=O)Cn1cnnn1)CCO2	1779064260	CNAIJXLWEWPRMM-IBGZPJMESA-N	402.455	-0.798	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)/C=C(\C)NC(C)=O)C2)C1	1782628311	XICUYEVWIJUAPQ-BIYPZINESA-N	404.467	-0.285	30	20	HBED	
C=CCOCCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](N)CCC(N)=O)[C@H]2C1	1786800344	RBWOUFBHLHRJBC-QAETUUGQSA-N	410.515	-0.458	30	20	HBED	
COC(=O)[C@@H]1CC[C@@H](C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)C1	1791073060	LHDJFJOWOZUZLO-OWYFMNJBSA-N	406.435	-0.357	30	20	HBED	
C=CCSCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3C(=O)C=CC3=O)[C@H]2C1	1791390632	NUWBXBYQHPWIBD-KKUMJFAQSA-N	407.492	-0.190	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2	1800533941	YTVOGHPKDOUQAX-RMRDIRSESA-N	405.495	-0.201	30	20	HBED	
COc1ccc(CCC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)cn1	1800773305	JKXGTWZDFATOPS-YVWYUNDQSA-N	401.419	-0.300	30	20	HBED	
CN(CC(=O)NC[C@H]1CCN(C(=O)CCC#N)[C@H]1c1cccnc1)C(=O)C(=O)O	1812389928	OLKVRZYEZLUUOB-PBHICJAKSA-N	401.423	-0.066	30	20	HBED	
O=C(O)C#CC(=O)N1CCC([C@H]2CCCCN2C(=O)CN2C(=O)CNC2=O)CC1	1824904331	NBKQXRQPUIVABQ-CQSZACIVSA-N	404.423	-0.754	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(CN(C(=O)CSC(=N)N)CCO3)C2)c1	1835514564	PKLOGUJJAPMENA-QGZVFWFLSA-N	406.468	-0.417	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCn3ccnn3)C2)C1	1839228626	KEXARYPZADEZAS-APWZRJJASA-N	422.486	-0.075	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN(C)C(=O)C(=O)O)C2)C1	1839846390	QMYRJGAXEWNDDZ-KUHUBIRLSA-N	411.455	-0.802	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@@H]2CNC(=O)C2)CCO3)c1	1839872153	IMSQDWCJVGFNPA-UWJYYQICSA-N	412.446	-0.236	30	20	HBED	
C=CCOC[C@@H](NC(=O)Cn1c(=O)oc2cc(S(N)(=O)=O)ccc21)C(=O)OC	435949940	OOENYGAZKBQQGK-LLVKDONJSA-N	413.408	-0.898	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(OCC(=O)NC(N)=O)cc2C)C1=O	436227054	PKIGFLSQYJRUSF-UHFFFAOYSA-N	417.378	-0.516	30	20	HBED	
Cc1ccc(C#N)c(N2CCC[C@@H](C(=O)N3CCN(C(=O)Cn4cnnn4)CC3)C2)n1	471869546	KNDUCRUXVXYVFF-QGZVFWFLSA-N	423.481	-0.164	30	20	HBED	
CNC(=O)Cn1nc(NC(=O)C(=O)N2CCN(c3ncccc3C#N)CC2)cc1C	504529816	KDLVAHTXUCHCCE-UHFFFAOYSA-N	410.438	-0.509	30	20	HBED	
CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)C1	538912025	BCONZLLVHBVYFV-SWLSCSKDSA-N	414.509	-0.235	30	20	HBED	
C=CC[C@@H](CO)CNC(=O)C(=O)N1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21	540365665	LCGADFYILRBLKQ-QAPCUYQASA-N	417.462	-0.060	30	20	HBED	
CCN(C[C@H](C)C#N)S(=O)(=O)NCCNS(=O)(=O)N(CC)C[C@@H](C)C#N	548758553	QIOMOHYEIQDRBN-OKILXGFUSA-N	408.550	-0.382	30	20	HBED	
C=CCNC(=O)c1cccc(S(=O)(=O)NCCN2CCS(=O)(=O)CC2)c1	550614348	RVCIWKSBOYSOKQ-UHFFFAOYSA-N	401.510	-0.389	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccc(N(C)S(C)(=O)=O)cc2)C1=O	599886374	RALLCHVECKEDCW-UHFFFAOYSA-N	408.436	-0.325	30	20	HBED	
CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCC#N)cc1[N+](=O)[O-]	731238970	PJKKNAQKTQTNPS-UHFFFAOYSA-N	402.410	-0.222	30	20	HBED	
C#CCOc1ccc(F)cc1NC(=O)C(=O)NCCC(=O)N1CCN(C(C)=O)CC1	743906229	HUBAVQDOTOQVQO-UHFFFAOYSA-N	418.425	-0.027	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CC(n2cc([C@H](C)O)nn2)C1	779558699	LKFCWDBDUOOXMY-RYUDHWBXSA-N	404.452	-0.047	30	20	HBED	
Cn1c(=O)c2cc(C(=O)NS(=O)(=O)c3ccc(C#N)cc3)n(C)c2n(C)c1=O	789386483	BUVXXTKDZHSLFG-UHFFFAOYSA-N	401.404	-0.434	30	20	HBED	
Cc1cc(C#N)cnc1C(=O)OCCN1CCN(C(=O)c2ccc(=O)n(C)n2)CC1	815934645	GUOUMNSXERVNOH-UHFFFAOYSA-N	410.434	-0.030	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)c3nccnc3C(N)=O)CCO2)C1	1778971239	JPSSGDPSUNPNRC-XCLFUZPHSA-N	417.466	-0.408	30	20	HBED	
O=C1CC(C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC4(O)CCCCC4)C3)C2)=NN1	1779065442	QYNKQVSFMKTBOF-HXUWFJFHSA-N	402.451	-0.609	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CC[C@]2(C1)CN(C(=O)CN1CCOCC1)CCO2	1779104083	FTWDZPUKOQNLCH-LAAGDHCCSA-N	424.498	-0.323	30	20	HBED	
C=CC[C@H](C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CN(CCO)CCO)C2	1781745741	YXIYFFSDRNPSHI-WAOWUJCRSA-N	411.543	-0.001	30	20	HBED	
Cc1cc(C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)ncc1[N+](=O)[O-]	1783562000	XDOZTEIKCLKZKL-GOSISDBHSA-N	402.363	-0.170	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1cccc3c1NC(=O)C3=O)CCO2	1783563804	AEYMHHDZAISNAJ-FQEVSTJZSA-N	411.370	-0.647	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3nc[nH]c3[N+](=O)[O-])[C@H]2C1	1787476310	GHLOSRQEGJNWAD-XUXIUFHCSA-N	405.411	-0.051	30	20	HBED	
O=C(NC[C@@H]1OC[C@@H]2CCN(C(=O)C/N=C/c3ccco3)C[C@@H]21)[C@@H]1C[C@H](O)CN1	1789763100	YJMVYQZJVDLXFA-NCDWYICOSA-N	404.467	-0.599	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1COc2ccccc2O1	1793846381	LKEVPIYAZXANNB-UESRRSCYSA-N	400.387	-0.496	30	20	HBED	
C[C@@H](O)[C@H](NC(=O)c1ccccc1)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CC#N	1795077496	LZPHVWXQWZFVBU-XYYYAOKXSA-N	414.462	-0.331	30	20	HBED	
CS(=O)(=O)c1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C2(C#N)CC2)nc1	1795409278	WXNATNZDPBGJOI-YWVIFJGQSA-N	418.475	-0.008	30	20	HBED	
Cc1cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)ncc1[N+](=O)[O-]	1796603035	AVYIQSXRJKZTJC-DPIQGUFMSA-N	402.363	-0.411	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1ccncc1=O)C2	1797709844	DUDGVFPQAAXOJJ-BASYENTBSA-N	404.467	-0.594	30	20	HBED	
CN[C@@H](CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C#N)ccc1F)C(=O)O	1799745662	YIULFEZTNDDMNW-VLWCASSMSA-N	418.425	-0.037	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1CCc2nc(NC(=O)[C@H]3CCCS3(=O)=O)sc2C1	1824939466	KEMZBCMWQIYSQM-BXKDBHETSA-N	411.461	-0.280	30	20	HBED	
C[C@@H](CS(C)(=O)=O)C(=O)N[C@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825660979	BMMNTTWRGKXKAB-UWVGGRQHSA-N	413.477	-0.176	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCN(C)C(C)=O)C2)C1	1831386194	CCILZYLKLHZETE-OXJNMPFZSA-N	409.483	-0.651	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC1CCN(C2CCN(C(=O)CCC(N)=O)CC2)CC1	1833076607	BMLQEHOWKVYLFJ-PLNGDYQASA-N	419.526	-0.318	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnc(C)cn3)CCO2)C1	1834078435	NLMRUSWHQYMVRT-OXQOHEQNSA-N	402.451	-0.107	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cnoc1C1CC1)CCO2	1834616649	QZPGTPGFKVVHGV-LJQANCHMSA-N	403.391	-0.290	30	20	HBED	
O=C1CC[C@@H](C(=O)N2CCO[C@@]3(COCCN(C(=O)C/N=C/c4ccco4)C3)C2)N1	1835123512	OJPUHRBPMYBTSS-RNXLQWHDSA-N	418.450	-0.567	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CNC(=O)c1ccco1)CCO2	1836130832	QTOYMMFBAKJBFA-HXUWFJFHSA-N	403.435	-0.121	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cnc(O)[nH]1)CCO2	1838061719	ODLWWYJYKMZGEQ-LLHWWHOWSA-N	419.438	-0.956	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)c4ccc(O)nn4)C3)C2)c1	1838732499	UGMVGOFJMWVVLC-IBGZPJMESA-N	412.406	-0.234	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCNC(=O)C3)C2)C1	1839228821	PYZYQOVIJIDYEM-QINHECLXSA-N	424.498	-0.230	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1839879163	QBJSEFUWKXKSSO-XAGCGQPSSA-N	423.514	-0.561	30	20	HBED	
O=C(C#Cc1ccccc1)N1CC2(CCCN2C(=O)c2cc(=O)n3[nH]nnc3n2)C1	1843234253	CMYDKZKMCZBSMZ-UHFFFAOYSA-N	403.402	-0.319	30	20	HBED	
CCN(C[C@H](C)C#N)C(=O)CN1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1	52716629	DYFWNEVWRSHQNQ-CYBMUJFWSA-N	411.484	-0.307	30	20	HBED	
C=C[C@H](CO)NC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	426856162	KAGIUOYDISMAIS-YPMHNXCESA-N	413.452	-0.967	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)N3CCC(S(N)(=O)=O)CC3)n2)c(F)c1	439396216	XKAQHMFIJUQNSW-UHFFFAOYSA-N	420.426	0.101	30	20	HBED	
C=CCN(C(=O)[C@@H](C)NS(=O)(=O)c1c(C)nn(C)c1C)[C@H]1CCS(=O)(=O)C1	525168008	WASHCEKIFSXGIG-OCCSQVGLSA-N	418.541	-0.095	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCC[C@H](CNS(N)(=O)=O)C2)CC1	539240434	VHVMHQOTMHZOGU-CVEARBPZSA-N	400.549	-0.816	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NCc2cccnc2N2CCOCC2)C1=O	550541467	PILPXDWTMLJLHP-INIZCTEOSA-N	401.467	-0.220	30	20	HBED	
N#CCC1(O)CN(C(=O)CN(CC(=O)N2CC(O)(CC#N)C2)Cc2ccccc2)C1	579994541	YZZKQVJCNXTKPL-UHFFFAOYSA-N	411.462	-0.537	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)Cc2c(C)[nH]c(-c3ccncc3)nc2=O)CC1	733148682	HWQXOWIGFLOVJR-UHFFFAOYSA-N	422.489	-0.033	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCCOC)sc(=Cc2cnn(C(C)C)c2)c1=O	758039429	DYHXXHMONYLMMS-UHFFFAOYSA-N	413.503	-0.024	30	20	HBED	
C#CCNC(=O)c1cccc(-c2noc(Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)c1	761801479	OOZUGRDYNAJLOE-UHFFFAOYSA-N	419.401	-0.105	30	20	HBED	
Cc1cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(C)n1C[C@@H]1CCCO1	771891331	MADBDYWNXSWJBH-HNNXBMFYSA-N	423.495	-0.006	30	20	HBED	
N#CCCN(C(=O)CN1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1)c1ccccc1	1320120334	SFARGYBOIAYWOZ-ROUUACIJSA-N	406.508	-0.291	30	20	HBED	
N#C[C@]1(F)CCN(c2nnc(CN3CCCC3=O)n2CCNC(=O)c2cc[nH]n2)C1	1771530717	SDXRWBPBZWHUSQ-GOSISDBHSA-N	415.433	-0.004	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC1CC1)C2	1779197412	HCCORZLCRXBLDV-XFQXTVEOSA-N	407.467	-0.022	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(CN(C(=O)CNC(=O)N(C)C)CCO2)C1	1781263816	CHPKRAPYBFETLM-LJQANCHMSA-N	410.471	-0.403	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3n[nH]cc3[N+](=O)[O-])[C@H]2C1	1788809998	XJHIZBVCXKSJOC-ABHRYQDASA-N	405.411	-0.051	30	20	HBED	
O=C(Cn1nccn1)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC3(O)CCCCC3)C[C@@H]21	1789970634	ZTCATKQBBCDGTI-BZSNNMDCSA-N	415.494	-0.044	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccnn1CCOC)C2	1793343121	LVEPJZHPJQOWOZ-XLMAVXFVSA-N	404.467	-0.229	30	20	HBED	
O=C1C[C@@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/O[C@@H]2CCCCO2)C3)CN1	1800524158	HTBOUTBTDUMPQN-GXRNLNQOSA-N	408.455	-0.759	30	20	HBED	
C[C@H](S)C(=O)Nc1nc2c(s1)C[C@H](NC(=O)CN(CCO)CCO)CC2	1826027704	LCBXNAUXVOZVSF-WDEREUQCSA-N	402.542	-0.340	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3[nH]nnc3C)C2)C1	1829765515	YVHYRKJCPVBRRF-PHWHVTFISA-N	418.454	-0.958	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cnn(C)c3)C2)C1	1831401592	CMQVUHXGROHRSE-UZLBHIALSA-N	404.467	-0.543	30	20	HBED	
COc1cnc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c(F)c1	1833635043	INWWTFBBGCJKMD-LJQANCHMSA-N	421.381	-0.613	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)CN3CCNC3=N)CC2)CC1	1834703125	CVQHSAUXHYNJGZ-INIZCTEOSA-N	420.558	-0.011	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCn3ccnn3)C2)C1	1837403295	QTHPYINNQGIXTK-UZLBHIALSA-N	421.498	-0.302	30	20	HBED	
Cc1cccc(CCC(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)n1	1840041010	KTNYRMAGUKBSKI-OAQYLSRUSA-N	415.446	-0.133	30	20	HBED	
CC[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCOCC1	437974194	CHFAZQSXVHKEPL-INIZCTEOSA-N	408.480	-0.068	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)N[C@H]1CCCN(S(C)(=O)=O)C1	464940867	FCMPDBVOXVZYPK-KBPBESRZSA-N	407.500	-0.008	30	20	HBED	
COC(=O)CCN1CC[C@H](NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)C1=O	499806468	YIJVUSDLODKWOV-HNNXBMFYSA-N	400.439	-0.051	30	20	HBED	
COC(=O)CCN1CC[C@@H](NC(=O)c2ccc(C)c(S(=O)(=O)NCC#N)c2)C1=O	501371171	KTHOUZKTZOKBJE-CQSZACIVSA-N	422.463	-0.309	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N[C@@H](C)CS(C)(=O)=O)cc1	503536406	FXXANSDFUYDHNJ-LBPRGKRZSA-N	417.509	-0.019	30	20	HBED	
COC[C@H](C)NC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1C1CC1	505682762	GWDWTVVPMKYESG-LBPRGKRZSA-N	401.492	-0.059	30	20	HBED	
Cn1cc(S(=O)(=O)NCC(=O)NC2CCN(c3ccc(C#N)cn3)CC2)cn1	608968269	QTNHZFSNKCTAGL-UHFFFAOYSA-N	403.468	-0.250	30	20	HBED	
COc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N2CCN(CC#N)CC2)cc1	611643487	DSLVIVBQEMYFFS-PBHICJAKSA-N	408.480	-0.513	30	20	HBED	
CCCCNC(=O)C(C#N)=c1sc(=Cc2cnn(CC)c2)c(=O)n1CC(N)=O	732564087	IIQFPZTZPHGDDU-UHFFFAOYSA-N	402.480	-0.969	30	20	HBED	
Cc1ccn(CN2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)c(=O)c1C#N	758203040	CMCAOPFDUXCOMW-HOTGVXAUSA-N	409.512	-0.043	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n(C)c1=O	771888542	DNHYDFOCSMQCQT-UHFFFAOYSA-N	401.788	-0.042	30	20	HBED	
CCNC(=O)CC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	782349541	XIYAXVQNLFQEPN-UHFFFAOYSA-N	422.463	-0.539	30	20	HBED	
NC(=O)[C@]1(O)CCN(C(=O)CCCCC/N=C2/NS(=O)(=O)c3ccccc32)C1	787973667	HEAIZQNIGLQUSJ-SFHVURJKSA-N	408.480	-0.266	30	20	HBED	
CN(CC(=O)NS(=O)(=O)c1cncc(C#N)c1)C1=NS(=O)(=O)c2ccccc21	813984217	QSDARLFTGXRAGL-UHFFFAOYSA-N	419.444	-0.161	30	20	HBED	
C=C[C@@H]1OCCC[C@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)c1cn(CC(N)=O)nn1	996986592	GAWQDSKTBXFOLE-KLUNEYRZSA-N	402.455	-0.394	30	20	HBED	
COCCN(CCC#N)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@@H]1COCCO1	1519164338	JALGZUOAMWZWSL-LSDHHAIUSA-N	413.500	-0.038	30	20	HBED	
CS(=O)(=O)CCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1	1770334002	UGJFAYJGSJDFPY-STQMWFEESA-N	417.513	-0.656	30	20	HBED	
Cn1cnc(C(=O)N2CCO[C@]3(CCN(C(=O)/C=N/O[C@H]4CCCCO4)C3)C2)n1	1779100313	AUYVQWLQZOICFK-ZCTOSJTPSA-N	406.443	-0.212	30	20	HBED	
CC(C)NC(=O)OC(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1781024211	RSJBBESWXFBHKH-LJQANCHMSA-N	409.439	-0.183	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cc3noc(C)n3)C[C@@H]21	1783529510	OWCHLZUFFAKDFY-PVPAMPSESA-N	417.466	-0.241	30	20	HBED	
CC(C)(C)OC(=O)NCCC(=O)N1CCO[C@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783568155	OUWCYTOQXCGEKC-IBGZPJMESA-N	409.439	-0.181	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CNC(=O)N(C)C)[C@H]2C1	1783676548	ITZINBZMVXEMCN-YHUYYLMFSA-N	410.515	-0.190	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCOC3=O)C[C@@H]21	1788569926	FXQWSDYBIVKVPQ-YHUYYLMFSA-N	409.483	-0.009	30	20	HBED	
CN1N=C(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C(C)(C)NCCC#N)C3)CCC1=O	1793784356	CKSDYDRKPKDCDC-XOIINTDNSA-N	418.498	-0.534	30	20	HBED	
C#CCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1CCN(S(C)(=O)=O)CC1)C2	1802021364	IQDOGLACLIRYDF-ALXJQNPVSA-N	411.524	-0.339	30	20	HBED	
NC(=O)c1ncccc1C(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1804817952	ZDQBLHLJIKOXBM-KUHUBIRLSA-N	421.413	-0.017	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1810094827	NAJFUDJAFUAPOC-RPVQJOFSSA-N	418.406	-0.760	30	20	HBED	
COC(OC)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)ON=C(C)C)C2)C1	1831038924	WYPLIEURQZOJAG-KDOFPFPSSA-N	401.460	-0.137	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnn4c3CCC4)C2)C1	1831398813	LQXYERZRNPWKOW-HRAATJIYSA-N	416.478	-0.062	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cncc(S(C)(=O)=O)c1)CCO2	1833399850	GPLAZMJLOXZENE-SFHVURJKSA-N	407.448	-0.812	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C)nn3C)CCO2)C1	1834158559	RAJDYPONEKNDBI-OXJNMPFZSA-N	404.467	-0.163	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CCO[C@]2(COCCN(C(=O)c3nc[nH]n3)C2)C1	1837489929	ZXOIXEQOWLMYTF-HXUWFJFHSA-N	417.466	-0.427	30	20	HBED	
NC[C@H](N)C(=O)N1CCC(OC2CCN(C(=O)C/N=C/c3ccco3)CC2)CC1	1838074073	WQBSSXDSGFNXSV-XNQWGTPPSA-N	405.499	-0.017	30	20	HBED	
COc1ccccc1CC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1839955060	FHTSHGRUKXFXOA-OAQYLSRUSA-N	416.430	-0.218	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CCCC12CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1844158273	JWUSWBBCPZNHBP-KVQWEKGRSA-N	412.443	-0.217	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1	409596578	UCDMPTUHIXUTDX-LLVKDONJSA-N	419.485	-0.979	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN(C)C[C@H](O)CN3CCOCC3)CC2)o1	434991992	RUGOPZHNIFZOFP-INIZCTEOSA-N	406.487	-0.872	30	20	HBED	
C=CCn1c([C@H]2COCCO2)nnc1N1CCN(C(=O)C(=O)N2CCCC2)CC1	508907108	KQTFEISHECHBCO-OAHLLOKOSA-N	404.471	-0.177	30	20	HBED	
COc1ccc(NC(=O)C(=O)NCC(=O)NCC#N)c(I)c1	509004891	PKOYQQGNTCONIQ-UHFFFAOYSA-N	416.175	-0.006	30	20	HBED	
N#Cc1cccc(S(=O)(=O)CCN2CCN(C(=O)C(=O)N3CCOCC3)CC2)c1	513784803	ZJQWEWLOGATAEI-UHFFFAOYSA-N	420.491	-0.665	30	20	HBED	
N#Cc1ccc(O[C@@H]2CCN(C(=O)[C@@H]3CC(=O)N([C@H]4CCS(=O)(=O)C4)C3)C2)nc1	561100626	KNKRGOBLHFIAFE-OWCLPIDISA-N	418.475	-0.031	30	20	HBED	
N#Cc1ccc(N2CCC[C@@H](NC(=O)C(=O)N3CCO[C@@H](C(N)=O)C3)C2)c(F)c1	561789439	LGIWCGKFUFDFGT-CZUORRHYSA-N	403.414	-0.505	30	20	HBED	
N#CCNC(=O)CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	581717927	YDGVRTHGVCQQHY-UHFFFAOYSA-N	422.463	-0.386	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1	728534445	LEGTZPNRMWXPQD-UHFFFAOYSA-N	404.492	-0.366	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(Cc2cccc(S(=O)(=O)N(C)C)c2)CC1	761031747	BNASTACPOXSYTE-UHFFFAOYSA-N	400.526	-0.478	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)N2CCN(c3ccccc3F)CC2)CC1	761033151	SFERZOMINCBDQO-UHFFFAOYSA-N	423.514	-0.441	30	20	HBED	
Cc1nc(C#N)c(N2CCC(C(=O)N3CCN(CCS(N)(=O)=O)CC3)CC2)o1	1327188891	NYBSQQOYHREKTA-UHFFFAOYSA-N	410.500	-0.496	30	20	HBED	
CN(C)C(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1552731991	OUCAKIOSKLXHRS-UKRRQHHQSA-N	421.527	-0.555	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1780331465	VSELEKUYVFKXDM-UGSOOPFHSA-N	423.495	-0.342	30	20	HBED	
C[C@@H](C(=O)N1CC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2)n1ccnn1	1782756714	PYEOUAMFPGFHJJ-KXBFYZLASA-N	403.487	-0.049	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](N)CN)[C@H]2C1	1787428572	BXOKFAIUMFMIHL-OVWQWFNUSA-N	401.467	-0.797	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ncnn3C)C[C@@H]21	1789890417	TWHUHGLUHCZSLI-KKUMJFAQSA-N	405.455	-0.082	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)S)[C@H]2C1	1791260052	GJSXJQTWSSSFQB-DGTMBMJNSA-N	407.558	-0.388	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CN4CC(=O)NC4=O)C[C@@H]32)CCC1	1792139131	QFTZDJCVCNBONX-IHRRRGAJSA-N	403.439	-0.788	30	20	HBED	
O=C1CC[C@@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/N2CCCCC2)C3)CN1	1792581673	YJZGEIZWGKIQLY-DLKIBQJHSA-N	405.499	-0.426	30	20	HBED	
O=C(CN1CCOCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2	1795441114	KDZSMWNKFZZPCV-NDUHXSDOSA-N	404.467	-0.380	30	20	HBED	
COc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)c(OC)c1	1798824392	ZVWFDRUNJUZUJI-DBWKPXFBSA-N	402.403	-0.005	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@]12C[C@@H](CO1)N(C(=O)OC(C)(C)C)C2	1799156066	KGCDZGWSBGXOIY-QZDIBKHGSA-N	419.478	-0.012	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@@H]1c1cc(NC(=O)CN2CC(=O)NC2=O)n[nH]1	1815667486	ZZOUSYMHPGLSLM-LLVKDONJSA-N	402.367	-0.958	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)C3=COCC3)C2)C1	1829773915	ZLHOFJRAJYMKOI-HZQHCPKGSA-N	405.451	-0.395	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CCCCN1C)CCO2	1830752087	NNSXHDAJXZYZIM-DBXWQHBBSA-N	407.511	-0.035	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](S)C(C)C)CCO2	1831482041	CINGDAPOOUZGCH-WBVHZDCISA-N	422.569	-0.168	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@@H]1C1CCN(C(=O)C[C@@H]2NC(=O)NC2=O)CC1	1831665079	SGRYPFOYZBXMMX-UONOGXRCSA-N	404.423	-0.708	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCC([C@H]2CCCCN2C(=O)C#CC(=O)O)CC1	1831668438	FVGUGWDSCRCMST-DLBZAZTESA-N	407.467	-0.155	30	20	HBED	
CS(=O)(=O)c1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)CC#N)CCO3)C2)nc1	1834756045	JUVJQHQWIMGNQZ-SFHVURJKSA-N	422.463	-0.531	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCNC(=S)NC)CCO2	1837467031	AYOYDIOERQIIPH-LJQANCHMSA-N	410.540	-0.270	30	20	HBED	
CC(C)(C)n1cc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)nn1	1838760513	VZWZKTIINITVIJ-IBGZPJMESA-N	419.438	-0.809	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCOC1)CCO2	1840538116	XRSHBFZLXJFTNZ-UZLBHIALSA-N	410.467	-0.011	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(C[C@H](O)COc2cccc([N+](=O)[O-])c2)c1=O	30531595	RXKATZSHSMEGPF-AWEZNQCLSA-N	404.379	-0.108	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)C1=O	410107602	UHBDXPWOCDXJPL-MRXNPFEDSA-N	422.507	-0.088	30	20	HBED	
CCCCn1c(N)c(N(CCOC)C(=O)CN2CCO[C@@H](C#N)C2)c(O)nc1=O	436129749	HZJOXDAYZVHGIQ-ZDUSSCGKSA-N	408.459	-0.465	30	20	HBED	
CC(C)NC(=O)CNS(=O)(=O)CCC(=O)Nc1cnn(-c2ncccc2C#N)c1	461745419	KVUCVAXBWNJTGU-UHFFFAOYSA-N	419.467	-0.088	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H](c2nc(-c3nc[nH]n3)no2)C(C)C)C1=O	500887230	ZUWJOSKPZSBZIK-SNVBAGLBSA-N	402.371	-0.355	30	20	HBED	
C=CCn1c([C@@H](C)OCCOC)nnc1N1CCN(C(=O)Cn2cnnn2)CC1	508808557	HQJXZEXHVWSLNI-CQSZACIVSA-N	405.463	-0.477	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)N1CCN(S(=O)(=O)N(C)[C@H](C)CC#N)[C@@H](C)C1	510341814	MXYFEMVKHUUMDU-ZNMIVQPWSA-N	420.561	-0.050	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H](c2ccco2)N2CCCC2)CC1	550373046	SNRMJXIATMHETA-QGZVFWFLSA-N	417.510	-0.021	30	20	HBED	
CN1C(=O)N[C@]2(CCN(C(=O)CN(C)S(=O)(=O)c3ccc(C#N)cc3)C2)C1=O	557568296	GCDQQZYXNCSCDD-KRWDZBQOSA-N	405.436	-0.669	30	20	HBED	
N#Cc1ccc(Cn2cnc(NC(=O)C(=O)N[C@@H]3CC(=O)N4CCCC[C@@H]34)n2)cc1	563487271	FRPLNDOJKUZFDU-CVEARBPZSA-N	407.434	0.406	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(Cc3cscn3)CC2)c1=O	748068732	JYIVDFAIFFKVFP-UHFFFAOYSA-N	404.496	-0.225	30	20	HBED	
CC[C@@H](NC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CCOCC1	752767021	DDASIDMDZLJTGZ-CQSZACIVSA-N	408.480	-0.131	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CC[C@@H](n2cc(C(=O)OC)nn2)C1)c1cc[nH]n1	772547754	JTFJHPUWWJGYPX-LLVKDONJSA-N	419.398	-0.455	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1F	783346224	UCRWMRLWZQJLHA-UHFFFAOYSA-N	421.472	-0.269	30	20	HBED	
C#CCN(C)CCCNC(=O)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OC	815859591	GSMALWPASDXLQU-UHFFFAOYSA-N	410.496	-0.045	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1-c1ccccc1	839094427	CMLZPZCELCOVQO-UHFFFAOYSA-N	409.471	-0.102	30	20	HBED	
N#Cc1ccc(Cl)cc1NC(=O)CN1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1	1116426681	MDPSXKOTVIQIEP-HOTGVXAUSA-N	412.899	-0.074	30	20	HBED	
C=CCCn1cc(C(=O)N2CC(CCO)(NC(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C2)nn1	1756086646	NIVPUMWZHCKNII-VUBIOHBQSA-N	401.467	-0.029	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(CCN(C(=O)[C@H](O)NC(=O)OCC)C2)C1	1778781771	QYOFJOSYOBZTHV-QFBILLFUSA-N	413.471	-0.136	30	20	HBED	
COCCOCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1795355948	OIGNAXCFDSTEPH-XUWDSBLOSA-N	413.471	-0.232	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nc3ncccn3n1)C2	1797711379	VOTVCJYNHZVECA-LXTVHRRPSA-N	414.466	-0.099	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2)[C@@H]1CCCS1(=O)=O	1800393504	VAKXDBIQWPHZTB-AWPWJGIASA-N	423.491	-0.135	30	20	HBED	
C[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCc3nc(O)nc(O)c3C1)C2	1800982974	XTWODQGBTCXAQQ-NQUGEPOWSA-N	422.507	-0.099	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)CN4C(=O)C=CC4=O)C3)C2)C1	1829673235	HXHCHWUOIFSOMX-FQEVSTJZSA-N	403.435	-0.666	30	20	HBED	
CNC(=O)CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(C#N)cc3)C2)C1	1831276902	UTOMCRKQZKGOQF-HXUWFJFHSA-N	400.435	-0.236	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(O)cn3)C2)C1	1831391024	DPFYYTNHUNWYSL-YWZLYKJASA-N	403.435	-0.105	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cncc(O)c3)C2)C1	1831401841	HDJDJXAWROICBJ-YWZLYKJASA-N	403.435	-0.105	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc[n+]([O-])c3)CCO2)C1	1833274338	UQUTUKUPBBUEPJ-DYESRHJHSA-N	419.478	-0.037	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnoc3C3CC3)C2)C1	1840041561	UTFOCMSUSLLOPJ-IBGZPJMESA-N	403.391	-0.290	30	20	HBED	
C=CCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](O)NC(=O)OC(C)(C)C)C2)C1	1840174895	FHWZLUXMVRNEFS-HNAYVOBHSA-N	413.471	-0.138	30	20	HBED	
O=C1CN(CC(=O)N2CCCC23CN(C(=O)/C=N/O[C@H]2CCCCO2)C3)C(=O)N1	1841891759	GCYNZJKMTTUKPE-SNTNMBAUSA-N	407.427	-0.729	30	20	HBED	
CC(C)(C)OC(=O)N[C@]1(C(=O)N2CCCC23CN(C(=O)C#CC(=O)O)C3)CCOC1	1845209159	QDUHYMMQDLNDPY-HXUWFJFHSA-N	421.450	-0.038	30	20	HBED	
N#Cc1ccnc(N2CCN(C(=O)[C@@H]3CC(=O)N(CCN4CCOCC4)C3)CC2)c1	63861724	SMVIIQMODXINQG-GOSISDBHSA-N	412.494	-0.217	30	20	HBED	
C[C@@H]1CN(C(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)CCN1CCO	427412599	FXMBCAGAYJRSEE-CYBMUJFWSA-N	400.414	0.347	30	20	HBED	
CNC(=O)Cn1cc(NC(=O)C(=O)N[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)cn1	505158726	MLGKEBDGSXUTHJ-INIZCTEOSA-N	423.433	-0.249	30	20	HBED	
CCN(C1CN(S(=O)(=O)N(C)[C@@H](C)CC#N)C1)S(=O)(=O)N(C)[C@@H](C)CC#N	509246700	IDYGJBONDNKFTI-KBPBESRZSA-N	420.561	-0.050	30	20	HBED	
CN(C)S(=O)(=O)N1CCC[C@@H](NC(=O)C(=O)N2CCc3ccc(C#N)cc32)C1	509961510	XTGUTGZWGJSRFA-OAHLLOKOSA-N	405.480	-0.166	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)NC)sc(=Cc2ccc(S(C)(=O)=O)cc2)c1=O	515923824	ISXLJHUQCGDVPA-UHFFFAOYSA-N	403.485	-0.252	30	20	HBED	
CN(CCS(=O)(=O)N1CCN(CC#N)CC1)S(=O)(=O)c1ccc(F)cc1	517086972	FYTZLVRMDKVMKB-UHFFFAOYSA-N	404.489	-0.083	30	20	HBED	
N#CC(C(=O)[C@@H]1CCCOC1)=c1sc(=Cc2cccs2)c(=O)n1CC(N)=O	530317931	QGTUKGKPAVNQTB-LLVKDONJSA-N	403.485	-0.045	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1S(=O)(=O)c1ccc(S(N)(=O)=O)cc1	532060220	KONOVBZLWXQUEQ-GFCCVEGCSA-N	422.492	-0.105	30	20	HBED	
CNC(=O)c1cccc(CNC(=O)C(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)c1	550705599	WRTWCDZZRLNOHY-UHFFFAOYSA-N	423.477	-0.075	30	20	HBED	
Cn1cc([C@@H]2NC(=O)CC[C@H]2NC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)cn1	565139560	VTHQXQIYURAIBY-QAPCUYQASA-N	416.463	-0.294	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(OCCC)nc2)CC1	569952127	BQBGTSRSMQFOHG-UHFFFAOYSA-N	403.483	-0.067	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1	604431637	XKKWAGUIXRNXIM-UHFFFAOYSA-N	419.507	-0.397	30	20	HBED	
CN(CCC#N)S(=O)(=O)NC[C@H]1CCC[C@@H](NS(=O)(=O)N(C)CCC#N)C1	609542857	CBTMROLKAHYKLF-LSDHHAIUSA-N	420.561	-0.095	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)N1CCN(CC(=O)N(C)C)CC1	612248344	ZCOLZNJWMRUIMG-UHFFFAOYSA-N	417.466	-0.246	30	20	HBED	
CC(=O)NC[C@@H]1CN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CCO1	735479123	RBTPEBLVMFBQNO-CQSZACIVSA-N	408.480	-0.131	30	20	HBED	
C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)C(=O)Nc3cnn(CC#N)c3)CC2)C1	746366287	UCCYCBDLDIVSAX-IYBDPMFKSA-N	415.498	-0.006	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)OCC(=O)N(C)C(C)(C)C#N	762940104	GIUJQNBSOXXTNP-NSHDSACASA-N	410.452	-0.244	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CC[C@@H]3SCCS[C@H]32)CC1	809530408	UNQFLCPELQQSAN-YCPHGPKFSA-N	412.581	-0.071	30	20	HBED	
CCNC(=O)CNC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1	918244909	IUSHFPFVRLSRPZ-KGENOOAVSA-N	409.468	-0.310	30	20	HBED	
Cc1cc(O)nc(N2CC[C@H](NC(=O)C/N=C3/NS(=O)(=O)c4ccccc43)C2)n1	1177885193	UJPGXSBVBDYOOL-LBPRGKRZSA-N	416.463	-0.076	30	20	HBED	
COCCN(CCC#N)c1nnc(C(=O)N2CCCC2)n1CC(=O)N1CCOCC1	1519162514	SQKNKMSUEIMDNX-UHFFFAOYSA-N	419.486	-0.261	30	20	HBED	
N#C[C@H]1CN(c2nnc([C@H]3CCOC3)n2CC2(O)CCS(=O)(=O)CC2)CCO1	1750387729	ZRTFMESMWMSAEX-KBPBESRZSA-N	411.484	-0.550	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CCO[C@]2(CCN(C(=O)Cn3nccn3)C2)C1	1781422152	SPUBFWJVPYLJEF-ZLJAICEBSA-N	406.443	-0.363	30	20	HBED	
C[C@](O)(C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1)C(F)(F)F	1782010781	DRSMTMVCPROFPT-XFBWCDHKSA-N	406.357	-0.098	30	20	HBED	
C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783567420	OFXFNEHUSXTYMS-BFUOFWGJSA-N	409.439	-0.183	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc3nncn3c1)C2	1792489399	UNSHASAQPYOYRW-DUGXABPWSA-N	424.461	-0.209	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)[C@@H]1SC(=N)NC1=O)C2	1793355753	QAFCDSONEAJUDR-LACSLYJWSA-N	424.523	-0.030	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@H]1CCCCO1	1797815114	IZESGCBRKKVNFU-CFARDIHPSA-N	422.482	-0.204	30	20	HBED	
Cc1ccc(C(=O)NCC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)cc1	1800778624	KERLIBSBECYXDC-CWPLJXCYSA-N	413.430	-0.598	30	20	HBED	
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O)[S@](=O)c1ccccc1	1800779059	PHUFUINUNICHOE-DGYHWVTGSA-N	418.471	-0.140	30	20	HBED	
N#CCC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H]1CSCN1C(=O)[C@@H]1CCC(=O)N1	1801446177	LXZFXOPVLJMBRA-AIEDFZFUSA-N	419.507	-0.282	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@]2(COCCN(C(=O)CCN3CCOCC3)C2)C1	1831213586	VMTPFHQWSLBLRT-NRFANRHFSA-N	405.495	-0.422	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3cccn3)CCO2)C1	1836165989	PTRZYLISSIMLCC-HXUWFJFHSA-N	418.498	-0.379	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)Cc4cncnc4)C3)C2)c1	1838732357	LUMNITGKHMPYPL-HXUWFJFHSA-N	410.434	-0.011	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCC(=O)N1C)CCO2	1839212458	CZFFWJQETVMDJU-KXBFYZLASA-N	411.524	-0.017	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C(=O)OC)CC1)CCO2	1839895857	YQBNZMBOIVUWDR-KXBFYZLASA-N	408.451	-0.566	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](O)c3ccccc3)C2)C1	1840041635	YTFAABDNEHBLHB-QUCCMNQESA-N	402.403	-0.736	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](CCO)C(=O)N1CCCC12CN(C(=O)C#CC(=O)O)C2	1841432032	ZJYDKOGGGMYRQL-CYBMUJFWSA-N	409.439	-0.447	30	20	HBED	
C=CCOCCCC(=O)N1CC2(CCCN2C(=O)CN2CCS(=O)(=O)CC2)C1	1841893163	IJFIJEOZEZOZAO-UHFFFAOYSA-N	413.540	-0.097	30	20	HBED	
C=CCS(=O)(=O)N(C)CC(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1	435661112	BNDMBOJGNPAGNB-UHFFFAOYSA-N	420.513	-0.428	30	20	HBED	
COC(=O)[C@H](O)C1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	438203719	TUHFNSPQLHTRPQ-MLGOLLRUSA-N	409.464	-0.002	30	20	HBED	
COc1cc(C#N)ccc1S(=O)(=O)N[C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	444038255	HWZJYLUDEHHDOS-UONOGXRCSA-N	415.493	-0.657	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)Cn2c(=O)oc3cc(S(N)(=O)=O)ccc32)C1=O	467668785	SGESBTBGUUDZFP-ZDUSSCGKSA-N	408.436	-0.513	30	20	HBED	
N#C[C@@H]1CN(C(=O)C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)CCO1	518517311	PUOKVZIPTAADIP-MRXNPFEDSA-N	401.423	-0.353	30	20	HBED	
CN(CC(=O)N1CCC[C@](O)(Cn2ccnn2)C1)S(=O)(=O)c1ccc(C#N)cc1	552524164	AMCMNVPXCZMSBN-GOSISDBHSA-N	418.479	-0.176	30	20	HBED	
CS(=O)(=O)N1CC[C@H](CNC(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1	569090888	UANYBCFTSBVABB-CYBMUJFWSA-N	400.482	-0.766	30	20	HBED	
C[C@H](NC(=O)C(=O)NC1CCN(c2ccc(C#N)cn2)CC1)[C@H]1CN(C)CCO1	587664414	IFIWXJIDJIFEKK-WMLDXEAASA-N	400.483	-0.126	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)N1CC[C@H](Oc3ccc(C#N)cn3)C1)c(=O)n2C	590001097	JYNDWJZULDCCLU-ZDUSSCGKSA-N	409.406	-0.620	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NCc2ccc(N(C)S(C)(=O)=O)cc2)C1=O	672509421	FQRUUADCMMVZBO-INIZCTEOSA-N	422.507	-0.056	30	20	HBED	
CCOC(=O)C1=C(COC(=O)CCN/C(O)=C2\N=CC=CC2=O)NC(=O)N[C@H]1C	741341140	JCNRFUGWRVUNCG-OGNJIVFWSA-N	406.395	-0.035	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@H](O)[C@H](O)c2nc3ccccc3s2)CC1	779482888	HRAAFMKZDFXABK-ZWKOTPCHSA-N	416.503	-0.026	30	20	HBED	
C[C@H]1C(=O)NCCN1C(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1	784007356	CUIZEKLJSGLWLE-DRPFOCBESA-N	421.479	-0.215	30	20	HBED	
N#Cc1cnn2c(O)cc(COC(=O)CCN3C(=O)[C@@H]4[C@H]5CC[C@@H](O5)[C@@H]4C3=O)nc12	786366794	LPLGMQBRUKKPKX-BHTHQVBYSA-N	411.374	-0.098	30	20	HBED	
CCS(=O)(=O)NCCNC(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21	917101566	GTCBZNHHHYDRNR-UHFFFAOYSA-N	402.498	-0.439	30	20	HBED	
Cc1cc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCO[C@H](C#N)C2)n(C)n1	1511658704	UTYLZODEAIDIGB-GXTWGEPZSA-N	408.488	-0.293	30	20	HBED	
C[C@H](S)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CNCP(=O)(O)O)C2	1782181490	PZYDBCKLKZTQKY-YWPYICTPSA-N	409.445	-0.457	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)Cn3ccncc3=O)C2)C1	1782662690	WOFXSYCUFHMBBW-FOIQADDNSA-N	404.467	-0.354	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@@]2(C1)CN(C(=O)[C@H](O)NC(=O)OC(C)(C)C)CCO2	1783896470	HNGQLZHESLHQSP-NVGCLXPQSA-N	403.501	-0.022	30	20	HBED	
C#CCCCC(=O)N1CC[C@]2(C1)CN(C(=O)CN1CCN(C(C)=O)CC1)CCO2	1783905869	JQFAWDCDYNMEDW-NRFANRHFSA-N	404.511	-0.216	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](N)CCC(N)=O)[C@H]2C1	1786800982	JIMBQELVMBBDCM-QXKUPLGCSA-N	410.515	-0.868	30	20	HBED	
C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]3O)[C@H]2C1	1789808537	DCJYWXGOYFAVPL-VIQHNZTISA-N	421.494	-0.173	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CCCCN1C	1793003300	VTWXTYLRYXBUSI-UGWWGFDHSA-N	404.511	-0.081	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#Cc1ccccc1)C2	1797586278	RSNJUOPLOPNNEQ-YNVMFWSZSA-N	415.446	-0.308	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnoc3)C2)C1	1829766323	RIAADNMKFWTGCK-LLHWWHOWSA-N	404.423	-0.397	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(O)nn3)C2)C1	1831422095	ZXYPVICOMFDMSR-IFXJQAMLSA-N	406.439	-0.157	30	20	HBED	
Cn1ncnc1C(=O)N1CCO[C@]2(COCCN(C(=O)C#Cc3ccccc3)C2)C1	1833841678	SDSKWDQTFMBBGN-NRFANRHFSA-N	409.446	-0.063	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)c3ccc[n+]([O-])c3)CC2)CC1	1833912473	FIBAMJXIQUXIAW-UHFFFAOYSA-N	400.435	-0.407	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cncnc3)CCO2)C1	1834303585	MWWDIKVVGRWEKG-HXUWFJFHSA-N	416.482	-0.172	30	20	HBED	
NC[C@H](N)C(=O)NC1CCN(C2CCN(C(=O)/C=N/O[C@@H]3CCCCO3)CC2)CC1	1835066469	VVIFWRNKJLNSHE-TYEVOWRTSA-N	424.546	-0.627	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3[nH]nnc3C)CCO2)C1	1836301911	RTZJRYGXOIRLSX-KUHUBIRLSA-N	407.471	-0.244	30	20	HBED	
O=C1NC[C@@H](C(=O)N2CCOC[C@]3(CN(C(=O)C/N=C/c4ccco4)CCO3)C2)O1	1837559815	IODMHNBXLDDGLL-YOFHMIFYSA-N	420.422	-0.737	30	20	HBED	
CC(=O)NCC(=O)N1CCOC[C@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837565163	MYARKTYWNWYVEO-MVHAPSEQSA-N	406.439	-0.709	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc[nH]1)CCO2	1837779584	DLJBRVVUDGNKDL-PRPIBZDOSA-N	402.451	-0.057	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc4cn[nH]c4cn3)C2)C1	1840042186	GGLDNCCIBNEWIG-LJQANCHMSA-N	413.390	-0.884	30	20	HBED	
Cc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c(C)n1	1840043344	SPFCSINUZUFSIE-FQEVSTJZSA-N	401.419	-0.144	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)/C=C/c3cccc(O)c3)C2)C1	1840044574	MFRJHNCAYLQTRD-FNEOHHHZSA-N	414.414	-0.050	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CCO2)C1	1840608321	RYUJEWRLFDQEHJ-IXBXCVQTSA-N	408.495	-0.092	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN)C2)C1	1840909664	ZXHQLFNRHLMJDS-MGPUTAFESA-N	424.498	-0.682	30	20	HBED	
COCCNS(=O)(=O)c1ccc(CNS(=O)(=O)N2CCO[C@@H](C#N)C2)cc1	409599037	ZGYOBXQOJHTSCN-AWEZNQCLSA-N	418.497	-0.830	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCC1CN(S(C)(=O)=O)C1	428164876	XOFVNUAOCCPRRX-NSHDSACASA-N	400.482	-0.767	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@@]2(C1)NC(=O)NC2=O	447748525	XZJMVJYVHINTKV-DIFFPNOSSA-N	405.436	-0.574	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC(CS(N)(=O)=O)CC1	481513091	YMMKITSMZBKLAK-LBPRGKRZSA-N	414.509	-0.248	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)c(F)c1)C(=O)NC[C@@H]1CCS(=O)(=O)C1	489217020	IAEKMFUNKKOPKI-MNOVXSKESA-N	403.457	-0.085	30	20	HBED	
C=CCNC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)C(=O)NC3CC3)CC2)c1	515751142	IUXCSHFQAONEDA-UHFFFAOYSA-N	420.491	-0.286	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccccc2C[S@](C)=O)CC1	546568509	YHHGJAIRILITKJ-NDEPHWFRSA-N	406.508	-0.050	30	20	HBED	
N#CCNC(=O)CNC(=O)NC[C@H](Cc1cccc(F)c1)C(=O)N1CCOCC1	553803271	YTFZBWNQMIAXCQ-HNNXBMFYSA-N	405.430	-0.218	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ncnn2-c2ccccc2)CC1	567429971	DZSWRUNSBFLGBJ-UHFFFAOYSA-N	411.466	-0.670	30	20	HBED	
CCCCNC(=O)C(C#N)=c1sc(=Cc2ccccn2)c(=O)n1CC(=O)N(C)C	604270176	RIMQJJOMORBQGG-UHFFFAOYSA-N	413.503	-0.188	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C)cc2)c(=O)n1CC(N)=O	608911538	IKHGHBUHBKVQGC-UHFFFAOYSA-N	414.487	-0.641	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)N(CC(=O)OCC)c2ccccc2)CC1	728686642	SVDHRXYDLNYVJH-UHFFFAOYSA-N	400.479	-0.050	30	20	HBED	
CCOC(=O)[C@@H]1CCC(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C[C@H]1C	758116556	ABWUHHUIPYMVDR-ZYHUDNBSSA-N	400.457	-0.282	30	20	HBED	
COc1cc(C(C)=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(OC)cc1O	771898203	WHZRNLIBWLXNID-UHFFFAOYSA-N	412.424	-0.491	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)c1ccc(S(=O)(=O)CC(N)=O)cc1	1116133537	NSQKZGXVXVQAPX-UHFFFAOYSA-N	408.480	-0.366	30	20	HBED	
Cn1cc(-c2nnc(N3CCO[C@H](C#N)C3)n2CCC(=O)N2CCOCC2)cn1	1298819075	QYYRILQKLQWLJX-OAHLLOKOSA-N	400.443	-0.344	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(CC3(O)CCS(=O)(=O)CC3)CC2)cc1	1324449964	ITJCUPSNJYTVES-UHFFFAOYSA-N	413.521	-0.196	30	20	HBED	
CC(C)(C)OC(=O)N1CC(C(=O)N2CC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)C1	1778126823	VDIOLZYBEPDQSL-HXUWFJFHSA-N	421.450	-0.229	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@H]2CCCS2(=O)=O)C1	1781660035	AASBXAOKLYUUQH-HBUWYVDXSA-N	412.464	-0.835	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCNC(=S)NC)C[C@@H]21	1784485573	PXNRKJCPGWRDLA-UGUYLWEFSA-N	410.540	-0.512	30	20	HBED	
C=CCSCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3C(=O)CNC3=O)C[C@@H]21	1785016099	YJMHSQGNLHQMPG-IHRRRGAJSA-N	410.496	-0.563	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](N)CCC(N)=O)C[C@@H]21	1788573288	OOXFHFWKNQCQGC-UVPYHEFZSA-N	410.515	-0.868	30	20	HBED	
C=CCC(F)(F)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CC[C@@H](N)C(N)=O)C[C@@H]21	1790877635	DZIPIYQEHBQKIL-FQUUOJAGSA-N	402.442	-0.230	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN(CCO)CCO)[C@H]2C1	1790911901	SHWSPCUFNCXVIL-JYJNAYRXSA-N	419.469	-0.536	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](N)c1ccccn1)C2	1792485272	GVUFZJVWUNBWPG-OSUKBHPZSA-N	413.478	-0.471	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)n1ccnn1)C2	1792490036	GIQWPKGSODASCU-WSPNOZGASA-N	402.455	-0.713	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1cc(C)c(O)nc1=O)C2	1793362354	NMGPUWGONLFJJR-MPTYRVRUSA-N	420.466	-0.562	30	20	HBED	
O=C(C[C@H]1NC(=O)NC1=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C/N=C/c1ccco1	1798517286	RZMXJKRXHOMLFO-OUNHKEGQSA-N	401.423	-0.065	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)N1CCN(C)CC1	1799187116	VHYGWKHUDACVHS-OYSTVDSJSA-N	422.570	-0.215	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccno3)C2)C1	1829764878	YQAXRCCSUOJAQK-ZRHASKPBSA-N	404.423	-0.397	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](CC)NC(C)=O)CCO2)C1	1829849278	UZHSJWRPPJETSD-MDYRTPRTSA-N	411.499	-0.051	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCO[C@]3(COCCN(C(=O)COCCO)C3)C2)cc1	1829905729	KLEKIOXNBXDZLD-OAQYLSRUSA-N	417.462	-0.434	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccccc3=O)C2)C1	1831425336	TUGFOGUIWKBFHA-UTKZUKDTSA-N	419.478	-0.104	30	20	HBED	
CC(C)c1nc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)no1	1832791722	KWYHUPPLWZZIPX-LJQANCHMSA-N	420.422	-0.720	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)CN3CCOCC3)CC2)CC1	1834619654	ZNCYZZIZBCPBPR-SFHVURJKSA-N	420.554	-0.072	30	20	HBED	
N#CC1(C(=O)N2CCC(N3CCC(NC(=O)CC[C@H](N)C(N)=O)CC3)CC2)CCC1	1834739156	SJZDVDHINIAXPJ-KRWDZBQOSA-N	418.542	-0.155	30	20	HBED	
COC(=O)C1(C(=O)N2CCOC[C@]3(CN(C(=O)c4cc(C#N)c[nH]4)CCO3)C2)CC1	1838740170	GXPWOOGTMIVANG-IBGZPJMESA-N	416.434	-0.090	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)COc3ccc(O)nn3)CCO2)C1	1839670598	QRHFULKGZHPSHQ-YVEFUNNKSA-N	412.468	-0.664	30	20	HBED	
Cc1ccncc1CCC(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041188	XECGBHOZQKKJPH-OAQYLSRUSA-N	415.446	-0.133	30	20	HBED	
C=C(C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)n1cnnn1)CCO2)C(F)(F)F	1840479941	KJWHMXKEVBYVON-IUODEOHRSA-N	418.376	-0.191	30	20	HBED	
CC1CCC(NC(=O)CN2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)CC1	301147918	HYELYTHXDKWDCZ-UHFFFAOYSA-N	402.499	-0.227	30	20	HBED	
CC(C)OC[C@H](CO)N(C)C(=O)C(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1	433684985	UGDMLJQDCOXTQP-INIZCTEOSA-N	400.439	0.381	30	20	HBED	
N#CCCn1ccc(NC(=O)C(=O)N[C@@H]2CC(=O)N(CCOc3ccccc3)C2)n1	444682466	UMUPGMHCEJAPFS-OAHLLOKOSA-N	410.434	0.531	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)C1=O	448285980	RYIBSYRNVUUZAI-MRXNPFEDSA-N	400.435	-0.501	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2ccnn2C)C1=O	473081326	PWJZIWOUJWGZRK-ZFWWWQNUSA-N	420.445	-0.232	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)NC[C@]2(N3CCOCC3)CCSC2)C1=O	480003234	WNSPRXWKEIXLLU-DNVCBOLYSA-N	410.540	-0.444	30	20	HBED	
COC(=O)CCN1CC[C@@H](NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)C1=O	501335116	AATYWHJCKDBOPA-IUODEOHRSA-N	422.463	-0.495	30	20	HBED	
CNC(=O)Cn1nc(NC(=O)C(=O)N2CCN(c3cc(C#N)ccn3)CC2)cc1C	504517999	IGBZXUMIDMVEOK-UHFFFAOYSA-N	410.438	-0.509	30	20	HBED	
CCN(C[C@@H](C)C#N)S(=O)(=O)NCCNS(=O)(=O)N(CC)C[C@@H](C)C#N	548758552	QIOMOHYEIQDRBN-KBPBESRZSA-N	408.550	-0.382	30	20	HBED	
C=CCSCCNC(=O)C(=O)N1CCN(S(=O)(=O)CCOC(C)C)CC1	552506589	MLEJKQUXCDDMHM-UHFFFAOYSA-N	407.558	-0.079	30	20	HBED	
CS(=O)(=O)N[C@@H]1CCCN(C(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)C1	613095444	RTDUKKAGYNAUOA-CYBMUJFWSA-N	417.451	-0.382	30	20	HBED	
CS(=O)(=O)c1n[nH]c(NC(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)n1	725893657	LMBHUXVTNOKSMW-UHFFFAOYSA-N	412.453	-0.334	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)C1=O	726043617	WSUUYNUWNUHAEA-NSHDSACASA-N	414.374	-0.120	30	20	HBED	
N#C[C@H](C(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)N1CCS(=O)(=O)CC1	732908927	USBBIQXQFIFUKH-CQSZACIVSA-N	403.416	-0.361	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)Nc2cccc(C(=O)NCC)c2)CC1	761033152	SGXMIWHZNXNMQE-UHFFFAOYSA-N	407.496	-0.540	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCC(=O)NCC(=O)NC(C)(C)C	767683041	ZCTZGRNLOYKEHR-GFCCVEGCSA-N	424.479	-0.201	30	20	HBED	
C#CCN(C(=O)C(=O)N1C[C@H](C(=O)OC)Oc2ccccc21)[C@@H]1CCS(=O)(=O)C1	783478905	GHSNPPXTWJIEBO-CZUORRHYSA-N	420.443	-0.398	30	20	HBED	
O=C(C/N=C/c1ccco1)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@@H]1C[C@H](O)CN1)C2	1779446333	YREXBFMYCFCNTB-HSZUFVCDSA-N	418.494	-0.065	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)c4cc(=O)n5[nH]cnc5n4)C[C@@H]32)CC1	1786694540	NMJHTFLCFWWPPC-OBJOEFQTSA-N	411.422	-0.685	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CNC(N)=O)[C@H]2C1	1792286738	NXSYMXIWHSXMIC-ZOBUZTSGSA-N	415.450	-0.415	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc[n+]([O-])cc1	1798358702	FFSPXZNCBOXQHY-OBQJARPKSA-N	400.435	-0.618	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnc2c(c1)CCNCC2	1800246136	UIMYYKFJNCPRHU-CWPLJXCYSA-N	412.446	-0.939	30	20	HBED	
O=C(O)C#CC(=O)NC[C@H]1CCN(C(=O)CN2CCOC2=O)[C@H]1c1cccnc1	1812872342	CICBMHGLZLVGQH-KDOFPFPSSA-N	400.391	-0.372	30	20	HBED	
CN1CCN(CCC(=O)N2CCOC[C@@]3(C2)CN(C(=O)C(C)(C)C#N)CCO3)CC1	1830055906	HHZKJYIMFDJILC-OAQYLSRUSA-N	421.542	-0.370	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@@]2(COCCN(C(=O)COC(=O)C(F)(F)F)C2)C1	1831216008	DTLOROSKPYWMJV-KRWDZBQOSA-N	418.368	-0.038	30	20	HBED	
NC(=O)c1nccnc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1838324287	PTMHLWPZZGJHTD-HXUWFJFHSA-N	413.434	-0.941	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)c4c[nH]c(=O)cn4)C3)C2)c1	1838737858	BPENXDWFXSEOCU-IBGZPJMESA-N	412.406	-0.647	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)Cn1ccncc1=O)CCO2	1839665710	SYMLGKJNCCFHGA-NRFANRHFSA-N	416.478	-0.107	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CNC(=O)C3)CCO2)C1	1839871463	IYKVWTGVSLMDRZ-SUMWQHHRSA-N	401.410	-0.210	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)CC1(O)CCC1)CCO2	1840591886	PXNCNTAHHABYFC-OLEQZPESSA-N	421.494	-0.394	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)CNC(=O)C(F)(F)F)C2	1841055878	BFVUFKPBATWZAC-PLNGDYQASA-N	402.373	-0.273	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)Cn1cccc([N+](=O)[O-])c1=O	1847806018	ZTRGWDMOTFJLLT-ILXRZTDVSA-N	402.407	-0.003	30	20	HBED	
COc1ccc(S(=O)(=O)N2CC(NS(=O)(=O)N3CCO[C@@H](C#N)C3)C2)cc1	409506562	CRPDXDJFSZBIJI-AWEZNQCLSA-N	416.481	-0.873	30	20	HBED	
COc1cccc(CC(=O)N2CCN(S(=O)(=O)N3CCO[C@H](C#N)C3)CC2)c1	409583472	UOFWAMXKDAMFNL-QGZVFWFLSA-N	408.480	-0.149	30	20	HBED	
Cn1nccc1C=c1sc(=C(C#N)C(=O)[C@H]2CCOC2)n(C[C@H]2CCCO2)c1=O	489007579	HESHJWFVCCEODP-DZGCQCFKSA-N	414.487	-0.069	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C)c(F)c2)c(=O)n1CC(N)=O	518283435	CRFCVKSGACBABY-UHFFFAOYSA-N	402.451	-0.128	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@H]2C[C@@H](O)CN2Cc2ccccc2)C1=O	535629154	UJWQQSVJFYGTDF-JKSUJKDBSA-N	400.435	-0.285	30	20	HBED	
COC(=O)c1cn(C2CN(C(=O)CNS(=O)(=O)c3cccc(C#N)c3)C2)nn1	589483997	TZOJOJDISUQSIQ-UHFFFAOYSA-N	404.408	-0.702	30	20	HBED	
CC(=NNC(=S)NCC(N)=O)c1ccc(S(=O)(=O)NCCCN(C)C)cc1	731929568	HNNPBMQBRYILBJ-UHFFFAOYSA-N	414.557	-0.410	30	20	HBED	
COc1ccc(CNC(=O)C(=O)N2CCC[C@H](CNS(C)(=O)=O)C2)cc1C#N	809504785	UKXKURIOZGNGEZ-CQSZACIVSA-N	408.480	-0.029	30	20	HBED	
COc1ccc(S(=O)(=O)NCCC(=O)N[C@H]2CCCN(O)C2=O)cc1OC	816754027	UXIVOFDVKCXBGF-LBPRGKRZSA-N	401.441	-0.131	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1C1CCN(C)CC1	920399832	VWNHXZVLUXPRDX-UHFFFAOYSA-N	412.519	-0.285	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)Cc1c(C)nn(-c2cncc3nnnn23)c1C	1337613551	XVSHMZJCYPXWCL-UHFFFAOYSA-N	404.456	-0.419	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)C3CCS(=O)(=O)CC3)CC2)o1	1338983193	XWEARDTXRUYPDI-UHFFFAOYSA-N	410.452	-0.129	30	20	HBED	
CS(C)(=O)=NS(=O)(=O)N1CCN(S(=O)(=O)Cc2ccc(C#N)cc2)CC1	1655332504	WMOLKURGDDIKQE-UHFFFAOYSA-N	420.538	-0.022	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N1CCO[C@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779020811	WJGSNPBSZNOVIH-LAAGDHCCSA-N	424.498	-0.096	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H]2C[C@H](O)CN2)C1	1780598267	DDORYRWEMGJTJM-ZGPJWRFFSA-N	421.542	-0.495	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(CCN(C(=O)[C@H]3CCNC(=O)C3)C2)C1	1784040973	RRGBBOCFDTXNCC-YWZLYKJASA-N	407.467	-0.148	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=C\C(=O)NCC=C)C[C@@H]21	1784475166	WCXBQCKXUYKSBG-OXLFWHROSA-N	403.479	-0.137	30	20	HBED	
COC(=O)[C@@H]1CC=CC[C@H]1C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21	1791239149	RIBZRWGEOWFBFC-BIVLZKPYSA-N	418.446	-0.191	30	20	HBED	
C#CCCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNCP(=O)(O)O	1795521875	CFXJXURPOAQMNX-XOIINTDNSA-N	401.400	-0.506	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CSCC(=O)O	1801021415	GLTJFFYYAUSMNY-ZWUHOBOKSA-N	400.497	-0.033	30	20	HBED	
CN1CCN(CCC(=O)N2CCOC[C@@]3(CN(C(=O)C#CC4CC4)CCO3)C2)CC1	1831212784	GJIFHSGHABTKOG-QFIPXVFZSA-N	418.538	-0.506	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3nnc(C)s3)C2)C1	1831393754	PLNQKRDEHDKVHW-IFXJQAMLSA-N	422.507	-0.116	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)N3C[C@H]4C[C@@H]4C3)C2)C1	1831395971	DUBUMBXEKMPXTJ-OPKIRLMFSA-N	419.522	-0.179	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cncc(O)c3)C2)C1	1831401837	HDJDJXAWROICBJ-MGPUTAFESA-N	403.435	-0.105	30	20	HBED	
COC(=O)NCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](S)C(C)C)CCO2	1831497326	BUNOWANUISUSDU-YOEHRIQHSA-N	403.501	-0.247	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C[C@@H]3NC(=O)NC3=O)CCO2)C1	1832696727	IDEWKOKTJDHPEP-NJSLBKSFSA-N	408.455	-0.747	30	20	HBED	
O=C(C#CC1CC1)NC1CCN(C2CCN(C(=O)C[C@H]3NC(=O)NC3=O)CC2)CC1	1833427465	LFXREDUYCLZTJP-QGZVFWFLSA-N	415.494	-0.431	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cccc(=O)n3O)CCO2)C1	1833469105	ZTCBTVFBDBAADP-LJQANCHMSA-N	404.423	-0.295	30	20	HBED	
COc1ncc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cc1C	1834581344	BVJATEIIBDCQPA-HXUWFJFHSA-N	417.418	-0.443	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CSC(=N)N)CCO2)C1	1835504748	PBOHYCYPNMNWEK-DYVFJYSZSA-N	400.501	-0.339	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](N)CCC(N)=O)CCO2	1835564400	MCCXGILFXWSVDU-OXJNMPFZSA-N	408.499	-0.771	30	20	HBED	
CN1CC(C(=O)N2CCOC[C@]3(C2)CN(C(=O)C(C)(C)NCCC#N)CCO3)C1	1835680669	JFLNYFMORFTKHK-FQEVSTJZSA-N	407.515	-0.714	30	20	HBED	
CNC(=O)CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc(CC#N)cc1)CCO2	1839361290	AZTRXYOKNYWYST-NRFANRHFSA-N	414.462	-0.041	30	20	HBED	
CC(C)c1cc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)on1	1840043211	KIWBFENEPGRKIQ-LJQANCHMSA-N	405.407	-0.044	30	20	HBED	
CCN(C[C@@H](C)C#N)S(=O)(=O)N1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1	409515485	UCQDIYYNZJWRQN-ZDUSSCGKSA-N	418.545	-0.239	30	20	HBED	
Cc1ccc(C(=O)NCCNS(=O)(=O)NC(C)C)cc1S(=O)(=O)NCC#N	430503146	DBMKAQCRJUVGNZ-UHFFFAOYSA-N	417.513	-0.641	30	20	HBED	
C=CCNC(=O)Nc1ccc(NC(=O)C(=O)N2CCN3C(=O)NC(=O)[C@H]3C2)cc1	442045014	PLYFTRJRNUIINQ-CYBMUJFWSA-N	400.395	-0.305	30	20	HBED	
N#C[C@H]1CN(C(=O)C(=O)Nc2ccccc2OCC(=O)N2CCOCC2)CCO1	484215068	XNPBZNILXMXUTB-AWEZNQCLSA-N	402.407	-0.386	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)Cn3cc(S(N)(=O)=O)cn3)C2=O)cc1	537359177	USUQQIDNYDGKIJ-OAHLLOKOSA-N	402.436	-0.681	30	20	HBED	
Cc1nn(C)c(C)c1S(=O)(=O)N[C@H](C)C(=O)N(C)CCCc1[nH]nc(N)c1C#N	539355219	MSVHFYAOPSFLDT-LLVKDONJSA-N	422.515	-0.028	30	20	HBED	
CCN1CCN(C(=O)CNC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1	551883552	BHQLQYLZBFVEFD-UHFFFAOYSA-N	407.496	-0.541	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCO[C@@H](C#N)C3)CC2)cc1	557279955	NHWGPGVZWUPMGW-INIZCTEOSA-N	408.480	-0.248	30	20	HBED	
COC(=O)CCN1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)[C@@H](C)C1	558556012	XXHQJDVCWGIDEN-AWEZNQCLSA-N	408.480	-0.068	30	20	HBED	
CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	574490365	PUOFCAFNLWLHIX-QGZVFWFLSA-N	421.523	-0.105	30	20	HBED	
CCc1nn(CC(=O)c2c(O)nc(=O)n(CCOC)c2N)c(=O)c(C#N)c1CC	599464436	VDXRJHGHVIPCJN-UHFFFAOYSA-N	402.411	-0.386	30	20	HBED	
CCOC(=O)CON=C(C(=O)NC1CCN(S(=O)(=O)CC)CC1)c1cc[nH]n1	770822896	VMZCERLZYZZLLD-UHFFFAOYSA-N	415.472	-0.376	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2ccc(OCCC(=O)O)cc2)c(=O)n(C)c1=O	771897328	LOFRLXZDFILLHW-UHFFFAOYSA-N	410.408	-0.750	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cc(F)c(OC)c([N+](=O)[O-])c2)CC1	777931119	XWIKMLFDQDAOTR-UHFFFAOYSA-N	414.415	-0.202	30	20	HBED	
C[C@H](C(=O)NC1(C#N)CCC1)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	787263829	XJJDHXPOCQRBPW-KGLIPLIRSA-N	418.541	-0.928	30	20	HBED	
N#Cc1ccc(NCC(=O)OCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1	919628075	PJHUIWIVLTYIJV-QGZVFWFLSA-N	420.491	-0.155	30	20	HBED	
C=CCN(C(=O)c1ccc(S(=O)(=O)CC(N)=O)cc1)[C@H]1CCS(=O)(=O)C1	1318860426	WKNZZTUWFFTGSA-ZDUSSCGKSA-N	400.478	-0.239	30	20	HBED	
N#CCC(=O)N1CCO[C@@]2(CCN(C(=O)Cc3cn4c(nc3=O)SCC4)C2)C1	1780935237	PZVSTUFCGLWOFQ-GOSISDBHSA-N	403.464	-0.365	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CN(CCO)CCO)C1	1781840680	KKLBXVXCTRIEDP-HDMKZQKVSA-N	403.545	-0.895	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@H]1CC[C@@H]3CCC(=O)N3C1)CCO2	1783565826	QTQQNHOIMQGMFH-MDOVXXIYSA-N	403.435	-0.695	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CCO[C@]2(CCN(C(=O)CNC(N)=O)C2)C1	1785632693	AIEUQFRSAYGDSZ-IBGZPJMESA-N	401.423	-0.565	30	20	HBED	
CC(C)(C)OC(=O)NC[C@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCC#N	1795416826	SVMYYLGIHGUWCH-FQLMCAECSA-N	410.471	-0.235	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(CO)on1)C2	1797741182	LIUSBPKAURNGDN-KTWJLWCNSA-N	405.455	-0.158	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](O)CCSC	1801024804	SXYSVYGIPDDQAZ-NVUYEDSMSA-N	411.524	-0.452	30	20	HBED	
COc1nccnc1C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831208987	FDIFISLLUJARSS-FQEVSTJZSA-N	400.435	-0.031	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCCCC3)C2)C1	1831391090	GOOKLKVGBURMFP-NQIIRXRSSA-N	407.511	-0.033	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc[nH]n3)CCO2)C1	1831758558	BHOCOGBNYWAJBT-LJQANCHMSA-N	404.471	-0.238	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cn(C)nc3C)CCO2)C1	1831867309	IDLCDOCZJYFDKM-OXJNMPFZSA-N	404.467	-0.163	30	20	HBED	
O=C1CC[C@@H](C(=O)N2CCOC[C@]3(CN(C(=O)C#Cc4ccccc4)CCO3)C2)N1	1835098924	UVQBIEIQYHJQBB-AVRDEDQJSA-N	411.458	-0.227	30	20	HBED	
C/C(=C/C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2)C(=O)O	1835680225	FOAAAHBPMNAELL-HFZJLKNISA-N	422.482	-0.244	30	20	HBED	
O=C(C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/O[C@H]3CCCCO3)CCO2)C1)C1CC1	1837527163	YFGHFRSHQKOUOF-UMQMUVBQSA-N	423.466	-0.049	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3nc4ncccn4n3)C2)C1	1840160339	DZFBKWQDBVNESD-SJCJKPOMSA-N	406.468	-0.487	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CSCC(=O)O)CCO2)C1	1840191265	OOORSALREZEKOX-KBXCAEBGSA-N	414.480	-0.701	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCn3cncn3)CCO2)C1	1840358813	ZXCVRBNUSHKLSO-APWZRJJASA-N	422.486	-0.075	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC(N(C)S(=O)(=O)CC)CC2)C1=O	518243551	XJSHRPQUDMEXOK-UHFFFAOYSA-N	400.457	-0.764	30	20	HBED	
COc1cccc(C=c2sc(=C(C#N)C(=O)C(C)(C)C)n(CC(N)=O)c2=O)n1	521950039	WRWKCDRULRCQEE-UHFFFAOYSA-N	400.460	-0.083	30	20	HBED	
C=CCNC(=O)c1ccc(NC(=O)C(=O)N2CCN(C(C)(C)C(N)=O)CC2)cc1	538087087	DQHIOTWBGDTQIU-UHFFFAOYSA-N	401.467	-0.051	30	20	HBED	
COc1ccc(F)cc1C=c1sc(=C(C#N)C(=O)NC2CC2)n(CC(N)=O)c1=O	555206191	OLZAFQWTCVUMLS-UHFFFAOYSA-N	416.434	-0.676	30	20	HBED	
N#Cc1ccc(NC(=O)C(=O)N2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)nc1	555847337	JVNYRZKPRLIUGZ-UHFFFAOYSA-N	414.447	-0.112	30	20	HBED	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)C(=O)NC[C@@H]2COCCO2)CC1	582077840	HEIJWTQJDDLTQV-CYBMUJFWSA-N	415.406	-0.014	30	20	HBED	
Cc1ccsc1C=c1sc(=C(C#N)C(=O)N2CCCC2)n(CC(N)=O)c1=O	608911751	OZPRYACFMPDZMA-UHFFFAOYSA-N	402.501	-0.110	30	20	HBED	
C=CCN(C(=O)Nc1ccn(CC(=O)N2CCOCC2)n1)[C@H]1CCS(=O)(=O)C1	678891258	QXOZMNYNSDRWJD-AWEZNQCLSA-N	411.484	-0.051	30	20	HBED	
C#CCOc1ccc(NC(=O)C(=O)N2CCN(C(=O)C(=O)NC(C)C)CC2)cc1	731125863	IHSBRNPEZMXQEB-UHFFFAOYSA-N	400.435	-0.168	30	20	HBED	
CN(CCCNC(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O)S(C)(=O)=O	750963552	UTFMVNLBWMEXNR-SFHVURJKSA-N	421.479	-0.277	30	20	HBED	
CCOC(=O)[C@@H]1CCC(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C[C@@H]1C	758116541	ABWUHHUIPYMVDR-CMPLNLGQSA-N	400.457	-0.282	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)C(=O)Nc1ccc2oc(=O)n(CCN(C)C)c2c1	783347203	HLONHWATMQLQNL-UHFFFAOYSA-N	424.479	-0.188	30	20	HBED	
N#CC1(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)CCC1	784228269	DOMGMABUODXLAQ-GFCCVEGCSA-N	420.447	-0.207	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CC[C@H](Oc3ccc(C#N)cn3)C2)c1=O	793589430	HCDQDXXYJTZYIT-INIZCTEOSA-N	410.434	-0.079	30	20	HBED	
C#CCC[C@H](O)CNC(=O)C(=O)Nc1ccc(N2CCN(CC(=O)OC)CC2)cc1	799284525	IEBDNCWRIHAXQJ-SFHVURJKSA-N	416.478	-0.189	30	20	HBED	
C=CCN(CC=C)C(=O)CN1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	920409195	VTUOOHPLEDQTLP-OAHLLOKOSA-N	405.542	-0.679	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@@H]2CCCCN2C(=O)c2ccc(O)nn2)CC1	1346426081	KOZOYJHGIAJVCH-INIZCTEOSA-N	414.466	-0.930	30	20	HBED	
N#Cc1sccc1C(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	1542125484	WQYOUUIPLXKAJJ-LLVKDONJSA-N	403.507	-0.106	30	20	HBED	
CNC(=O)[C@H]1CN(c2nnc(-c3cccc(C#N)c3)n2C[C@]2(O)CCOC2)CCO1	1748210055	HKFAUGZCHGVDQK-OXQOHEQNSA-N	412.450	-0.081	30	20	HBED	
C[C@@H](S)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CN(CCO)CCO)C1	1781840681	KKLBXVXCTRIEDP-IIDMSEBBSA-N	403.545	-0.895	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CC[C@]3(C2)CN(C(=O)[C@@H]2C[C@H](O)CN2)CCO3)c1	1781965885	ZKFSSNXZMYSBED-VHFSOBRXSA-N	402.426	-0.136	30	20	HBED	
C#CC(=O)N1CCO[C@]2(CCN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC)C2)C1	1785518268	WWXIIHZDDASZPG-MGPUTAFESA-N	423.466	-0.094	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C3=NNC(=O)C3)C[C@@H]21	1789891412	YNMGUXHDLRUTAT-YDHLFZDLSA-N	406.439	-0.649	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN)C[C@@H]21	1792258246	ZSYVHARSIYMXRF-JONQDZQNSA-N	408.499	-0.159	30	20	HBED	
CN(CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#Cc1ccccc1)C(=O)C(=O)O	1795278975	YYEFSPYFOGXYGB-HGKCTWBKSA-N	413.430	-0.829	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nc2ncccn2n1	1796955129	OOOHXFLCIXWIED-XQLPTFJDSA-N	400.439	-0.081	30	20	HBED	
COC(=O)c1ccc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)cc1	1801145330	HLSFNLNFHULNFQ-CWPLJXCYSA-N	414.414	-0.307	30	20	HBED	
CN1N=C(C(=O)N2CC[C@H](CNC(=O)C#CC(=O)O)[C@@H]2c2cccnc2)CCC1=O	1812875266	SZKSJKAVWDYSJT-KUHUBIRLSA-N	411.418	-0.216	30	20	HBED	
CNC(=O)CC(=O)N1CCO[C@@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1831274519	HRLSGNNWIJLVRG-JNQCIGHESA-N	406.439	-0.709	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3n[nH]cc3[N+](=O)[O-])C2)C1	1831396690	PTPQLLPITYKOJV-SCLBCKFNSA-N	421.410	-0.574	30	20	HBED	
O=C(O)C#CC(=O)N1CCC([C@@H]2CCCCN2C(=O)CN2C(=O)C=CC2=O)CC1	1831988701	XZWUYPAKVVXRCD-HNNXBMFYSA-N	401.419	-0.381	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccnc3)CCO2)C1	1834386455	QFAGFYVLCBXMIN-HXUWFJFHSA-N	420.466	-0.151	30	20	HBED	
CCc1[nH]nc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1Cl	1836232461	RQSHFKOWBQCUPH-GOSISDBHSA-N	424.841	-0.217	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H]3CCCN(C)C3)CCO2)C1	1839063822	YDTAIOFEHLBSDI-LVCYWYKZSA-N	407.511	-0.177	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4ccc(O)nn4)C3)C2)CCC1	1840813280	RBHDCRAJSZLBNF-LJQANCHMSA-N	401.423	-0.054	30	20	HBED	
CC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)C#CC(=O)O	1847644363	DEGXSQQSYHEKFT-KKUMJFAQSA-N	419.434	-0.145	30	20	HBED	
CN(CC(=O)N(C)C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	26882751	RKMVECISMLJBEE-UHFFFAOYSA-N	407.496	-0.589	30	20	HBED	
C=C(C)[C@H]1OCC[C@H]1CNC(=O)C(=O)N1CCN(c2ncccc2C(N)=O)CC1	430408892	ZNJZBOSKKCYUBX-GOEBONIOSA-N	401.467	-0.074	30	20	HBED	
C=CCN(C(=O)[C@](C)(O)CN1C(=O)NC2(CCCC2)C1=O)[C@H]1CCS(=O)(=O)C1	475254728	QVAPIMRJCSTOAT-SUMWQHHRSA-N	413.496	-0.196	30	20	HBED	
C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)NC(C)C)CC1	508892619	DGSUTIGYEBTIJH-AWEZNQCLSA-N	413.548	-0.279	30	20	HBED	
C=CCN(C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C)[C@@H]1CCS(=O)(=O)C1	539447485	XSAZEDLSZFQQQM-GFCCVEGCSA-N	407.452	-0.161	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N(C)[C@H]1CCN(S(C)(=O)=O)C1	557438037	HBRFYFVPVPSUNW-JSGCOSHPSA-N	414.509	-0.283	30	20	HBED	
CN1CCN(C(=O)CCNC(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)CC1	589393552	HZPMOMVNJKFVNZ-UHFFFAOYSA-N	410.438	-0.642	30	20	HBED	
COC(=O)c1ncn(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1	609090263	KDWIALLQCYVIOE-UHFFFAOYSA-N	418.435	-0.531	30	20	HBED	
Cn1c(=O)n(CCC(=O)[C@H](C#N)C(=O)N2CCS(=O)(=O)CC2)c2ccccc21	732909852	GZEUSYASBMALIQ-ZDUSSCGKSA-N	404.448	-0.304	30	20	HBED	
C#CCN1CCN(C(=O)CN2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)CC1	748810166	RIAHQMPOXLYWIS-HXUWFJFHSA-N	412.490	-0.110	30	20	HBED	
COc1ccc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(OC)c1OC	771892067	XEDUWOIGHLAZKA-UHFFFAOYSA-N	412.424	-0.578	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCC(C(=O)N3CCCC3)CC2)c1=O	813060897	NITLHAMSZKQEBE-UHFFFAOYSA-N	403.483	-0.164	30	20	HBED	
N#Cc1ccc(C(=O)N2CC[C@]3(CN(C(=O)C[C@H]4NC(=O)NC4=O)CCO3)C2)cc1	1780692991	NCOCFWIDQQJALA-QRWLVFNGSA-N	411.418	-0.400	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1784369664	GMOZPDKKDJRFKG-OXQOHEQNSA-N	414.466	-0.409	30	20	HBED	
O=C(O)C#CC(=O)NC1(c2ccc(NC(=O)c3cc(=O)n4[nH]nnc4n3)cc2)CCC1	1788409996	AYJOQSBEPDLGDY-UHFFFAOYSA-N	421.373	-0.352	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](O)NC(=O)OCC)[C@H]2C1	1788469919	RKSASUZOGVBIFO-MDLJMBGESA-N	411.455	-0.931	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CCC(=O)N3)C[C@@H]21	1788658354	PRCZJIMCOSZPQW-OWIHSCOOSA-N	422.482	-0.226	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1CCS(=O)(=O)CC1	1794089033	YQMWPAIZNUQLTI-NXOAAHMSSA-N	413.540	-0.054	30	20	HBED	
O=C(/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2)NC1CC1	1797613549	ABZVBKDKLFCQMR-PENZVBFNSA-N	417.510	-0.118	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H](CNC(=O)CN2CCNC2=N)[C@H]1c1cccnc1	1807112342	KECYETCIAOVKGD-SZVBFZGTSA-N	412.494	-0.034	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCCC[C@@H]1C1CCN(C(=O)C#CC(=O)O)CC1	1828762751	BUSJXCKEAMLLTC-RHSMWYFYSA-N	409.439	-0.241	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc[n+]([O-])c3)C2)C1	1831387126	LOXDQXIIHJPPSW-OXQOHEQNSA-N	403.435	-0.572	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc[n+]([O-])cc3)C2)C1	1831396104	HURCNPPWITVIMT-UZLBHIALSA-N	403.435	-0.572	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cc1cccc(F)c1)CCO2	1835028919	ZSYWNGAXTVIYCQ-HXUWFJFHSA-N	404.394	-0.087	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cnc(O)[nH]1)CCO2	1838061720	ODLWWYJYKMZGEQ-ZRHASKPBSA-N	419.438	-0.956	30	20	HBED	
CN1CCN(CC(=O)N2CCOC[C@@]3(C2)CN(C(=O)C2(C#N)CCC2)CCO3)CC1	1840814056	MAMLUKFDWUASTL-OAQYLSRUSA-N	419.526	-0.616	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(C(=O)COc3ccc(C#N)cc3)CC2)CC1	24697395	JRHGBWZFQYGJLJ-UHFFFAOYSA-N	407.496	-0.427	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)N(C)CCCN(C)S(=O)(=O)N(C)C[C@H](C)C#N	409512683	KCTABWVUTCCTIG-HUUCEWRRSA-N	422.577	-0.087	30	20	HBED	
CN(CCC#N)S(=O)(=O)NC[C@H](NS(=O)(=O)N(C)CCC#N)C1CCCC1	443889626	QTYCLPMCXXVLRG-HNNXBMFYSA-N	420.561	-0.095	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1ccccc1CN1CCN(C(C)=O)CC1	445143060	WOIOLGPCJGMPFB-UHFFFAOYSA-N	401.467	-0.292	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCCN(S(C)(=O)=O)CC1	480117683	TVYCTIFXQMCLSV-ZDUSSCGKSA-N	414.509	-0.281	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC1CCN(CC(=O)N(C)C)CC1	482149610	KETQTTAHUPGAJB-AWEZNQCLSA-N	421.523	-0.106	30	20	HBED	
CN(CCC#N)S(=O)(=O)N[C@@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1	495268495	XNEJZGZCBKEGPT-OAHLLOKOSA-N	409.516	-0.038	30	20	HBED	
CCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccnn2CC)c1=O	512776285	LKXOWJYYLLVNHV-UHFFFAOYSA-N	401.492	-0.102	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NCCCOC)sc(=Cc2ccccn2)c1=O	523476768	KFUHJCARRIILBA-UHFFFAOYSA-N	416.503	-0.003	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2sccc2C)c(=O)n1CC(N)=O	608911556	JBJPUBVYPYJCFP-UHFFFAOYSA-N	420.516	-0.579	30	20	HBED	
CCn1cc(C=c2sc(=C(C#N)C(=O)N[C@@H](C)COC)n(CCOC)c2=O)cn1	732561107	HIOKFPVFERIZFY-ZDUSSCGKSA-N	419.507	-0.573	30	20	HBED	
COCC(=O)N[C@H](C(=O)OCC(=O)N1CCN(c2oc(C)nc2C#N)CC1)C(C)C	741368135	HBDBWLHCPBLARX-KRWDZBQOSA-N	421.454	-0.166	30	20	HBED	
CCO[C@H]1CC(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[C@@H]1Oc1ccccc1	774394964	OFLQEPKSSYFEGE-HOCLYGCPSA-N	422.463	-0.025	30	20	HBED	
C[C@H](C(=O)OCc1cc(O)n2ncc(C#N)c2n1)N1C(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	783903691	NDDFCWLRQWGAAX-JRVDLRMISA-N	411.374	-0.099	30	20	HBED	
C#CCN=c1nc(N2CC[S@@](=O)C[C@@H](C)C2)[nH]c(N2CC[S@](=O)C[C@H](C)C2)n1	804650920	ZUBLSRFLWJIWTG-OIHNADMPSA-N	424.596	-0.252	30	20	HBED	
COC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	1142593213	MGDYJVHSFMFYEH-ZDUSSCGKSA-N	422.463	-0.605	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)N3CCOCC3)CC2)cc1	1321612613	RFLYZUUWHAAGFR-UHFFFAOYSA-N	420.491	-0.192	30	20	HBED	
N#Cc1cn(CCC(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)c(=O)nc1O	1442770449	SPUZHBZLYWFISX-UHFFFAOYSA-N	411.418	-0.001	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CCCn1cccn1	1761502747	RTAUEDQWOBGTGU-KGLIPLIRSA-N	408.488	-0.096	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](O)NC(=O)OCC)C2)C1)C(F)(F)F	1778788760	LFJZVKOEWQMXDP-NHYWBVRUSA-N	409.361	-0.001	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1779318196	QSAHJMCPYYAASK-UZLBHIALSA-N	423.514	-0.751	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](C)n3ccnn3)C2)C1	1782753436	MXRPSWCNIRTRSA-DAFSOKFYSA-N	402.455	-0.473	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)NC(C)=O)C[C@@H]21	1783530679	RBLVCVLTUAMUQM-ZMCLPIDWSA-N	406.483	-0.651	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](CC)NC(N)=O)[C@H]2C1	1787407217	DGPPWPZWQAMLLE-ARKGTOAJSA-N	410.515	-0.014	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](COC)NC(C)=O)[C@H]2C1	1788772519	KKZBMVBDAKEYRQ-QSGXVVIFSA-N	409.483	-0.845	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CC[C@@H](N)C(N)=O)C[C@@H]21	1789955270	HPSJDGJXRSJWRC-CWVYHPPDSA-N	411.503	-0.640	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CSc3ncccn3)C[C@@H]21	1791076170	WEXRYZJMDZAJOJ-IHRRRGAJSA-N	404.448	-0.364	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1C(=O)Cc2ccccc2C1=O	1793052981	LRBOMNYPWWCPJB-VPTLXERWSA-N	409.442	-0.176	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](CC)NC)C2)C1	1829765002	DULWGFOKBHDROR-JDSYDOCNSA-N	408.499	-0.701	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(CO)o3)C2)C1	1831395962	DJXOBTCXMWSMOV-FOIQADDNSA-N	406.435	-0.120	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCC(N2CCC(NC(=O)CNC(=N)N)CC2)CC1	1834676588	VYJMREKMPYRNPF-UHFFFAOYSA-N	420.562	-0.677	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)C[C@H](NC)C(=O)O)CC2)CC1	1834740388	JDKOBJOWSMFDFO-YJBOKZPZSA-N	422.526	-0.341	30	20	HBED	
O=Cc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)s1	1835948047	UFSPSIJYYHMSJX-GOSISDBHSA-N	406.416	-0.281	30	20	HBED	
Cc1cncc(CCC(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840041053	MXLHCZRPNSEEKJ-NRFANRHFSA-N	415.446	-0.133	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](CCC)NC(C)=O)CCO2)C1	1840851782	RGZBUJZXZYFGGQ-MMOPVJDHSA-N	423.510	-0.214	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2sccc2C#N)n(C)c1=O	15181582	PLPVWRLICOXJCR-UHFFFAOYSA-N	402.392	-0.451	30	20	HBED	
N#Cc1c(F)cccc1N1CCN(CC(=O)NC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	30967969	TUXHXATVPGIEAT-ZDUSSCGKSA-N	423.470	-0.168	30	20	HBED	
CCCN(CCC)S(=O)(=O)N1CCN(S(=O)(=O)N2CCO[C@@H](C#N)C2)CC1	410399442	FDZSCNXGJOALLK-HNNXBMFYSA-N	423.561	-0.560	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)NCc1cc(C#N)ccc1F)C2	466793226	TWPBPBRPKNCWJF-UHFFFAOYSA-N	401.402	-0.131	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)N(CCO)CCN3CCOCC3)C2=O)cc1	488274367	HSMLSHFJVIBJHO-LJQANCHMSA-N	415.494	-0.005	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(Br)cn2)c(=O)n1C	505711537	YQXNJXVJOZLFIH-UHFFFAOYSA-N	423.292	-0.130	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2cc(F)cc(F)c2)c(=O)n1CC(N)=O	534401715	YLUNIEQZGHKXSQ-UHFFFAOYSA-N	406.414	-0.299	30	20	HBED	
C[C@H]1C[C@H](NC(=O)CNS(=O)(=O)c2cccc(C#N)c2)C(=O)N1c1cnn(C)c1	589438698	RLLPZKHOVRDYOI-LRDDRELGSA-N	416.463	-0.120	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC)C1=O	607662428	WCNHJBNXNZOJOD-HNNXBMFYSA-N	411.418	-0.082	30	20	HBED	
Cn1cc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(C#N)nc3)CC2)cn1	610162474	FEOPYDKJPXGEFP-UHFFFAOYSA-N	410.481	-0.182	30	20	HBED	
CNS(=O)(=O)[C@H]1CCCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1	733277248	DDOUDJNPXGGLAN-LBPRGKRZSA-N	414.509	-0.345	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN([C@@H]3CCCN(C)C3)CC2)c1=O	738214703	QSPRIXSXPVFVEU-QGZVFWFLSA-N	404.515	-0.787	30	20	HBED	
C#CCOc1cc(F)ccc1NC(=O)C(=O)N1CCN(C(=O)C(=O)NC(C)C)CC1	743889839	BDXBRPKDVDJRDT-UHFFFAOYSA-N	418.425	-0.028	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2c[nH]c(C(=O)OC)c2)c1=O	753356414	CJJCAXTWRMGBCE-UHFFFAOYSA-N	416.459	-0.524	30	20	HBED	
Cn1cc(S(=O)(=O)NN=C2CCC[C@H]2NC(=O)OC(C)(C)C)c(=O)n(C)c1=O	773210749	XKSJHALGLXURPK-SNVBAGLBSA-N	415.472	-0.205	30	20	HBED	
COC(=O)C1(C#N)CCN(C(=O)NC2CCN(CCS(C)(=O)=O)CC2)CC1	1631208705	PCFBGUXMETVJFZ-UHFFFAOYSA-N	400.501	-0.016	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)c3cnc(O)nc3O)CCO2)C1	1778969775	AEHNXYWYAJZBTM-ORAYPTAESA-N	406.439	-0.096	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1784370878	KYCSMANZMYCJMD-NQIIRXRSSA-N	413.478	-0.300	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)CSc3nc[nH]n3)C2)C1	1784388126	VBXDMTGGMOXMGY-JXCVUKRWSA-N	420.495	-0.415	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)NC(=O)NCC)C[C@@H]21	1784485517	OMGXZQBAYMLWSZ-XAJHFOFHSA-N	408.499	-0.288	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@H]3NC(=O)NC3=O)[C@H]2C1	1785150718	MKTQPSYLXADSQV-RMEBNNNOSA-N	422.482	-0.863	30	20	HBED	
CC(=O)NCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21	1790873642	NXUCBPVMPASJKN-ZUZRLTRPSA-N	407.515	-0.036	30	20	HBED	
CN(C)c1cncc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)c1	1791074380	WYWIAUDOCDNXHZ-JQFCIGGWSA-N	400.435	-0.171	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C[C@@H]1NC(=O)NC1=O	1794209586	IHDXMUOJVDJQRF-MBHJXUDQSA-N	421.454	-0.248	30	20	HBED	
Cc1nnc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C(C)(C)NCCC#N)o1	1795598617	MVIRQJPICBPPQR-XOIINTDNSA-N	404.471	-0.208	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCCC2(CCN(C(=O)C[C@H]3NC(=O)NC3=O)CC2)C1	1806001515	FQUIUTLZNJPZAP-HUUCEWRRSA-N	404.467	-0.146	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](CC)NC(C)=O)C2)C1	1831420123	RSCFQPBGDGCJIV-WRWLIDTKSA-N	411.499	-0.051	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ncc(F)cc1F)CCO2	1831967529	IIAKJWNRXGXWLD-GOSISDBHSA-N	409.345	-0.482	30	20	HBED	
CN(C)CC(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1834940740	LUZZJCXAVHBGPZ-BAVOWHKFSA-N	412.487	-0.467	30	20	HBED	
Cc1cn(CC(=O)N2CCOC[C@]3(CN(C(=O)CCC#N)CCO3)C2)c(=O)nc1O	1835365016	MOGZHTHLVYLHDB-IBGZPJMESA-N	419.438	-0.983	30	20	HBED	
Cn1cnc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)C(C)(C)NCCC#N)CCO3)n1	1835673086	WAKUMSPEBCVUQA-LJQANCHMSA-N	419.486	-0.833	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCOC[C@]2(C1)CN(C(=O)c1cnc(O)[nH]1)CCO2	1838068331	XGKAZKRWNNZPCT-HBRDKIMXSA-N	417.422	-0.103	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)CCN(C)C)C2)C1	1839174640	PLYBBYBCIKKKAR-FQEVSTJZSA-N	411.499	-0.096	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cnnc(Cl)c3)C2)C1	1840040890	CTWBOLFASLSACO-QGZVFWFLSA-N	408.798	-0.712	30	20	HBED	
COc1ccc(F)cc1C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840045140	SDQJMSOYNBOBBK-FQEVSTJZSA-N	420.393	-0.008	30	20	HBED	
CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	51768333	VIZMIVYRHMMKFW-AEFFLSMTSA-N	414.576	-0.461	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CCO1	409492009	CEWPBQACHJLIDI-AWEZNQCLSA-N	418.472	-0.399	30	20	HBED	
CCN(C[C@H](C)C#N)S(=O)(=O)N1CCN([C@H](C)C(=O)NCCCOC)CC1	410159421	OADJYYDSRSJGHD-HZPDHXFCSA-N	403.549	-0.128	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)nn1C	439493423	ONZGIWTUTVLMEE-UHFFFAOYSA-N	416.463	0.072	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1	465184443	BYDWQBCZJKEKIQ-MDOOTNJJSA-N	424.461	-0.062	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2nnc3n2CCCCC3)CC1	559428494	OWZFDDPBWWHMCA-UHFFFAOYSA-N	403.487	-0.933	30	20	HBED	
C[S@](=O)C1(CNC(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1	563837383	VOHDGFMHUYFCFB-JMGYQRAPSA-N	402.476	-0.197	30	20	HBED	
CS(=O)(=O)NCCn1c(=C(C#N)C#N)sc(=Cc2ccc(C#N)s2)c1=O	748790568	LDVGWBLOPUAEFR-UHFFFAOYSA-N	405.486	-0.581	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)N2C[C@H](O)C[C@H]2CO)c1	784854013	UIEGDTNZIXPTAX-ZNLOWLRUSA-N	424.479	-0.608	30	20	HBED	
N#Cc1cnn2c(O)cc(COC(=O)CCN3C(=O)[C@H]4[C@H](C3=O)[C@H]3CC[C@H]4O3)nc12	786366795	LPLGMQBRUKKPKX-CZPYZCIJSA-N	411.374	-0.098	30	20	HBED	
CCN1CCN(CC(=O)[C@H](C#N)C(=O)NCc2ccc([N+](=O)[O-])cc2)C(=O)C1=O	787066877	WJOZGHONKIWXNW-AWEZNQCLSA-N	401.379	-0.389	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cccc(O[C@H](C)C(=O)O)c1	814883166	CPLVJKPUYMMQPL-LLVKDONJSA-N	424.435	-0.362	30	20	HBED	
CN(C)C(=O)CNC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1	918246274	RVZTURWGIVKMOW-ZHZULCJRSA-N	409.468	-0.358	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1780243382	LVYHPZLOLGBKFA-LLHWWHOWSA-N	401.423	-0.928	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)c3nc4ccc(F)cn4n3)C2)C1	1782570265	HZAOIARUTURFHK-SFHVURJKSA-N	401.354	-0.600	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1CC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1783926518	HBKZMCFDZAJKNM-JJTSJLALSA-N	424.498	-0.096	30	20	HBED	
CC(C)(C#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1C(=O)CSC1=S)C2	1792635608	DMZBXMRIGLEIMX-GNXNZQSNSA-N	410.521	-0.014	30	20	HBED	
C[C@@H](CC(N)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1(O)CCCCC1	1797780984	SIFTUXLWZMJFRO-GGXPGOJBSA-N	405.495	-0.214	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1=NN(C)C(=O)CC1)C2	1799302689	KABWXCUFUJGROJ-ZSBFGKGUSA-N	420.466	-0.306	30	20	HBED	
C#CC(=O)N1CC[C@H](CNC(=O)CN2CCS(=O)(=O)CC2)[C@H]1c1cccnc1	1804197155	DLRNEASZYKUWSA-VQIMIIECSA-N	404.492	-0.549	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)c2nc3ncccn3n2)[C@@H]1c1cccnc1	1812878201	VNGYLZTXTYAYAK-WMLDXEAASA-N	419.401	-0.073	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)COC)C2)C1	1829762884	UYLKWHIJZYXTLL-FRWFVBGZSA-N	409.483	-0.416	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CNC(=O)N(C)C)CCO2	1830049105	ZEZSCYBKPXSUTM-HXUWFJFHSA-N	408.499	-0.092	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CS(C)(=O)=O)C2)C1	1831485884	NQQUVFFZYPPUQH-GOEBONIOSA-N	408.542	-0.558	30	20	HBED	
N#CC1(C(=O)N2CCC(OC3CCN(C(=O)CN4C(=O)CNC4=O)CC3)CC2)CC1	1837045936	MNRYNIBMWIHUBJ-UHFFFAOYSA-N	417.466	-0.159	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C(=O)OC)CC3)C2)C1	1837402824	FUIBWISVMYTQHK-FOIQADDNSA-N	424.494	-0.031	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnn4c3CCC4)CCO2)C1	1839530653	CFSFRKVTHFZTRL-KKSFZXQISA-N	416.478	-0.062	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cccc(F)c3)C2)C1	1840041590	VYVHXZWGARCLIB-HXUWFJFHSA-N	404.394	-0.087	30	20	HBED	
COc1cc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)ccc1O	1840042980	ABWSWWSXGLGYOP-HXUWFJFHSA-N	418.402	-0.441	30	20	HBED	
COC(=O)CSCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)S)CCO2	1840157372	MXTCVCNKVDNUFV-MLGOLLRUSA-N	406.526	-0.333	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)CCn4ccnn4)CCO3)C2)CCC1	1840449560	PBEKINFGCIXISN-LJQANCHMSA-N	402.455	-0.182	30	20	HBED	
N#Cc1ccnc(N2CCN(CC(=O)NC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)c1	47857928	PBCZNSLPFXMPNI-CQSZACIVSA-N	406.468	-0.912	30	20	HBED	
COc1ccc(NC(=O)CN2CCO[C@H](C#N)C2)cc1S(=O)(=O)N1CCOCC1	436133286	SNLJWPDLYUBFJV-OAHLLOKOSA-N	424.479	-0.121	30	20	HBED	
COc1ccc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(C)c2=O)cc1C#N	461366614	YKKNYNHJHHACPF-UHFFFAOYSA-N	410.455	-0.311	30	20	HBED	
C=CCNC(=O)NC(=O)CN1CCN(CC(=O)NC(=O)NCC=C)[C@@H](CCC)C1	470219130	JGVUYWCAXWIVHY-HNNXBMFYSA-N	408.503	-0.204	30	20	HBED	
C=CCn1c(C2CC2)nnc1S(=O)(=O)CC(=O)NCCCN(C)S(C)(=O)=O	476044111	STCSCUKTTOKRKX-UHFFFAOYSA-N	419.529	-0.487	30	20	HBED	
CCCn1c(=C(C#N)C(=O)N2CCN(CC)CC2)sc(=Cc2ccnn2C)c1=O	502015224	LQDBPOYPNNCRLF-UHFFFAOYSA-N	414.535	-0.280	30	20	HBED	
C=CCn1c(C(=O)NC(CC)CC)nnc1N1CCN(C(=O)Cn2cnnn2)CC1	508988870	XQZZKNIUBXABDN-UHFFFAOYSA-N	416.490	-0.282	30	20	HBED	
Cc1nn(C)c(N2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)c1C#N	530356061	FCUQECOWKDLEPF-UHFFFAOYSA-N	424.508	-0.242	30	20	HBED	
Cc1onc(N)c1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	558432455	OCOKCEUPYZAKCD-UHFFFAOYSA-N	411.465	0.132	30	20	HBED	
N#Cc1ccc(O[C@@H]2CCN(C(=O)[C@@H]3CC(=O)N([C@@H]4CCS(=O)(=O)C4)C3)C2)nc1	561100621	KNKRGOBLHFIAFE-BZUAXINKSA-N	418.475	-0.031	30	20	HBED	
Cc1ccc(C(=O)NC2CC(NS(C)(=O)=O)C2)cc1S(=O)(=O)NCC#N	619778558	INNSJUWHADKFLT-UHFFFAOYSA-N	400.482	-0.393	30	20	HBED	
C[C@@H](CC(=O)OCC(=O)N1CCNC(=O)C1)/N=C1/NS(=O)(=O)c2ccccc21	745495812	IVHPBVJPPWNCPS-NSHDSACASA-N	408.436	-0.995	30	20	HBED	
C#CCN1CCN(C(=O)CN2C(=O)c3cc(OC)c(OC)cc3S2(=O)=O)CC1	748652896	VQQMZGZBLOYFQF-UHFFFAOYSA-N	407.448	-0.374	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NC2(C(=O)OC)CCCCC2)CC1	761030342	GNICITJYXFRMBS-UHFFFAOYSA-N	400.501	-0.936	30	20	HBED	
CN(C)S(=O)(=O)N1CCN(C(=O)C(=O)Nc2ccc(F)cc2OCC#N)CC1	761037919	JHUZRBVQOQXLQI-UHFFFAOYSA-N	413.431	-0.383	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NCCCCN1CCN(c2ncccn2)CC1)[C@@H]1CCCO1	804726247	IAFUOJWMALJNJX-ROUUACIJSA-N	414.510	-0.208	30	20	HBED	
N#CC1(NC(=O)COC(=O)[C@@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)CCCCC1	914656521	UBTWJSKDUXXPED-ZIAGYGMSSA-N	411.480	-0.092	30	20	HBED	
N#C[C@@H](C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)C(=O)N1CCCC1	916869729	OYZHHZUDKWYOOV-HNNXBMFYSA-N	404.448	-0.248	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)COc3cccnn3)C2)C1	1784452501	GJXUVEAXMABJFD-PRPIBZDOSA-N	415.450	-0.456	30	20	HBED	
Cn1cnc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)/C=N/N4CCCCC4)[C@H]3C2)n1	1788601042	FSLNFMWUVYIOLB-LSMWYUCKSA-N	403.487	-0.120	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnncc1C(=O)O)C2	1793358203	WAMGOJQZCQTVMK-JFILPPLUSA-N	404.423	-0.031	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1CCOC1=O)C2	1795598440	RACRLNOEBDCVNF-SCAQPMJSSA-N	421.498	-0.300	30	20	HBED	
N#Cc1ccc(CCC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C2=NNC(=O)C2)cc1	1797678170	QVRULOWYUMUWON-CWPLJXCYSA-N	409.446	-0.044	30	20	HBED	
C#CCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](COC(C)=O)OC(C)=O	1797793459	OQUOCZKCIHDLJS-ZMMAXQRCSA-N	408.451	-0.126	30	20	HBED	
COCCOCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@@H]1CCCCO1	1797811556	OQPFMZJKHWQMKY-ZGCCGWFYSA-N	413.471	-0.232	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C#N)c[nH]1	1798693839	WNUBHWWNSBVYGT-YALNPMBYSA-N	403.439	-0.759	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNC(=S)NCC	1800186025	ZRGPDLRBUYXOST-HLPPOEQASA-N	412.556	-0.367	30	20	HBED	
CCNC(=S)NCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)ON=C(C)C)C2	1800186767	IASQJEOUHUCDKW-HGTKMLMNSA-N	413.544	-0.139	30	20	HBED	
C[C@@H](NC(=O)c1ccccc1)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1802115796	JUHPQZREKPRQBY-JNNRSPCRSA-N	413.430	-0.518	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccncc3=O)C2)C1	1831434026	POKGAUHMQJLCQF-JXFKEZNVSA-N	420.466	-0.709	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4nc[nH]c4[N+](=O)[O-])C3)C2)CC1	1835342227	NPQPWVLOSLAGDJ-QGZVFWFLSA-N	404.383	-0.308	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccncn3)C2)C1	1835677056	HJNAWZWDMSVTPI-HXUWFJFHSA-N	416.482	-0.172	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3nc(C)no3)CCO2)C1	1836067486	GLTWSMYIYUALDD-LIRRHRJNSA-N	408.455	-0.032	30	20	HBED	
CCC(=O)N[C@H](C)C(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1	1836817757	IXIFCLNQTYWMCH-CQSZACIVSA-N	407.467	-0.012	30	20	HBED	
C[C@H](C(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1)n1ccnn1	1838730464	UTRUCNJRQZMTRI-CQSZACIVSA-N	403.439	-0.074	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C4=NNC(=O)C4)C3)C2)cc1	1838951386	NTJYEDOZXDZPGO-FQEVSTJZSA-N	411.418	-0.496	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](O)N3CCOCC3)C2)C1	1840293581	KEHLBZRTULOKHH-FPOVZHCZSA-N	423.510	-0.713	30	20	HBED	
Cc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c(O)c1	1840669560	CNASJMDIVQOXPB-FQEVSTJZSA-N	402.403	-0.141	30	20	HBED	
Cc1cn2c(=O)c(C(=O)N3CCCC34CN(C(=O)C#CC(=O)O)C4)cnc2s1	1843786007	RGBYWHGVPLAHGY-UHFFFAOYSA-N	400.416	-0.031	30	20	HBED	
C=C(C)[C@H]1OCC[C@@H]1CNC(=O)C(=O)N1CCN(c2ccc(C(N)=O)cn2)CC1	430380340	WNGCLROGGZIFLI-RHSMWYFYSA-N	401.467	-0.074	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)Nc2ccc(CNS(C)(=O)=O)cc2)C1=O	440252323	DTIYPWSCAXDZEJ-OAHLLOKOSA-N	408.480	-0.080	30	20	HBED	
COc1ccccc1NC(=O)CN1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	441929629	QHAGKXKGCIIUIT-UHFFFAOYSA-N	412.450	-0.275	30	20	HBED	
COCCNS(=O)(=O)c1c[nH]c(C(=O)N(CCC#N)CCN2CCOCC2)c1	461974545	PVPJGTXKSPXVDI-UHFFFAOYSA-N	413.500	-0.373	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)NCC1CCN(CC#N)CC1	476549147	ZDTLAAJNMKNSDN-CYBMUJFWSA-N	407.496	-0.196	30	20	HBED	
CS(=O)(=O)c1ccc(S(=O)(=O)N(CCC#N)CCN2CCOCC2)cn1	480531405	VDECYZDDOPQJON-UHFFFAOYSA-N	402.498	-0.278	30	20	HBED	
CS(=O)(=O)N1CCN(CC(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1	490277931	JPKQQRUXSDONBU-QGZVFWFLSA-N	419.507	-0.647	30	20	HBED	
COC(=O)CCN1CC[C@@H](NC(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)C1=O	501335118	AATYWHJCKDBOPA-SWLSCSKDSA-N	422.463	-0.495	30	20	HBED	
Cn1cnc(S(=O)(=O)NCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c1	503660838	XYFWGGJRWPVUOJ-UHFFFAOYSA-N	402.480	-0.086	30	20	HBED	
CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3c(C)cnn3C)c(=O)n2C)CC1	505656770	FOONVXMDZHIUPR-UHFFFAOYSA-N	400.508	-0.844	30	20	HBED	
C=CCNC(=O)CNC(=O)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1	537418939	OBVTYQKPAFIVHR-UHFFFAOYSA-N	409.512	-0.276	30	20	HBED	
N#Cc1ccc(N2CCC[C@H](NC(=O)C(=O)NCc3ccc(C(N)=O)nc3)C2=O)cc1	561377484	ZVYXEYCQHVTPAN-KRWDZBQOSA-N	420.429	-0.020	30	20	HBED	
CS(=O)(=O)N[C@H]1CCC[C@H]1CNC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	568809605	YXFRKDZZSVKELZ-ZFWWWQNUSA-N	414.509	-0.329	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC(N3CCN(C(C)C)CC3)CC2)C1=O	677711990	GFKHSJGJKGZIRL-UHFFFAOYSA-N	405.499	-0.020	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cc(C3CC3)nc3c2c(O)nc(=O)n3C)CC1	728533927	VMGMHVPDUMFIKE-UHFFFAOYSA-N	424.461	-0.581	30	20	HBED	
Cn1cc(C=c2sc(=C(C#N)C(=O)N3CCCC3)n(C[C@@H]3CCOC3)c2=O)cn1	749861867	MDTMKXAKTPVCBS-AWEZNQCLSA-N	413.503	-0.195	30	20	HBED	
C#CCC[C@H](O)CNC(=O)C(=O)Nc1cnn(CC(=O)N2C[C@H](C)O[C@H](C)C2)c1	799286470	OGIDRYTUCCSKAY-LZWOXQAQSA-N	405.455	-0.652	30	20	HBED	
C#CCCCNC(=O)C(=O)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1	806414582	UYEFTDXHSSOBKG-UHFFFAOYSA-N	406.508	-0.232	30	20	HBED	
C#C[C@H](NC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)C(C)(C)C	807535345	XBZJMFDMSJCZQI-HNNXBMFYSA-N	420.491	-0.090	30	20	HBED	
N#C[C@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2CC(=O)NCC(F)F)CCN1C1CC1	1303003010	ASYCKUBGLIMWFL-STQMWFEESA-N	422.440	-0.213	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)C2CCN(c3ccc4nncn4n3)CC2)CC1	1318500239	ZKWMGYJBBXEXRM-UHFFFAOYSA-N	424.509	-0.376	30	20	HBED	
COC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N1CC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1783856016	AKEQOMPVYDXSHM-BXTJHSDWSA-N	404.419	-0.340	30	20	HBED	
Cc1cn(CC(=O)N2CC[C@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)c(=O)nc1O	1785354075	UVZIXNNXGLXJSV-IBGZPJMESA-N	401.423	-0.609	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(=O)NCC(C)C	1796466238	WWWIBFBYUQIMEB-SCAQPMJSSA-N	409.483	-0.142	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=C\C(=O)NC1CC1	1797613723	JTSOXJRJCPJMCT-UBEROKGFSA-N	405.495	-0.016	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](O)CCSC	1801024802	SXYSVYGIPDDQAZ-FFKATYNISA-N	411.524	-0.452	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNC(=O)C(F)(F)F	1801031696	VYPQZDMAIYPFOX-FMSGJZPZSA-N	405.373	-0.707	30	20	HBED	
C#CCO[C@@H](C)C(=O)Nc1cc([C@@H]2CCCCN2C(=O)CN(C)C(=O)C(=O)O)[nH]n1	1815201316	GWYODCKQMCQEAG-JSGCOSHPSA-N	419.438	-0.017	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccncn3)C2)C1	1829766391	WEGUHIRACJOCBG-HZQHCPKGSA-N	415.450	-0.595	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCOC3=O)C2)C1	1831420060	RANYIUFPFVLQGD-HNAYVOBHSA-N	411.455	-0.514	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C(C)=O)[nH]n3)CCO2)C1	1833820387	CVTVQUIDRJXZIW-MGPUTAFESA-N	418.450	-0.279	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCN(C)CC3)CCO2)C1	1836675781	DYENREHFJCYCTL-NQIIRXRSSA-N	408.543	-0.098	30	20	HBED	
O=C1CC[C@H](C(=O)N2CCOC[C@@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)N1	1837441973	KBJBBFWLWRBTRE-RHEARINISA-N	421.498	-0.807	30	20	HBED	
N#CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1nc(O)n3c1CCCC3)CCO2	1837758122	JRRGLDVIJOKXTO-LJQANCHMSA-N	403.439	-0.091	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)/C=C/c3ccc(O)c(O)c3O)C2)C1	1839811901	VVGVFUZSUHMVJS-XXIDSNJLSA-N	402.403	-0.094	30	20	HBED	
Cc1nc(CC(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c(C)s1	1840041018	LEBRKWZVEZASAX-LJQANCHMSA-N	421.475	-0.153	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCN3CCN(C)CC3)C2)C1	1840159767	MSKYCKVDOIZGCG-VQIMIIECSA-N	414.572	-0.601	30	20	HBED	
CC(C)(C)n1cc(C#N)cc1NC(=O)C(=O)N1CCN(CCS(N)(=O)=O)CC1	434803201	PGKDXUXYHGLEMZ-UHFFFAOYSA-N	410.500	-0.514	30	20	HBED	
N#Cc1ccc(=NCC(=O)NCCN(C(=O)CN=c2ccc(C#N)c[nH]2)C2CC2)[nH]c1	497876469	KGIHUIKYSGWUCQ-UHFFFAOYSA-N	418.461	-0.305	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)C1=O	523313083	YJMYHYXHJVESJX-STQMWFEESA-N	413.452	-0.842	30	20	HBED	
CCNC(=O)C1(CNC(=O)C(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)CCC1	576671583	JZLOZYFBTWCAHA-UHFFFAOYSA-N	415.498	-0.329	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)C2CCN(C(=O)OCC)CC2)CC1	747277815	KZVOBWIVAZPECM-UHFFFAOYSA-N	414.528	-0.306	30	20	HBED	
COc1cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c2c(c1)C[C@@H](C)O2	755806214	ZTURWVBQTDOMOQ-SNVBAGLBSA-N	408.436	-0.272	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2ccc(Oc3cnccn3)cc2)c(=O)n(C)c1=O	771890204	FFBNEZLNHKPPOO-UHFFFAOYSA-N	416.419	-0.021	30	20	HBED	
COC(=O)c1csc(C(C)=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1	794923203	NAMNWRPVJBOTHR-UHFFFAOYSA-N	400.438	-0.365	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)NCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1	800013865	KGTGSJTWNJJCOU-CYBMUJFWSA-N	403.505	-0.008	30	20	HBED	
C=C(C)CN(CC)C(=O)CS(=O)(=O)c1nnc(C[C@H]2CCS(=O)(=O)C2)n1C	1323723737	VGADHSUFTPTKAR-CYBMUJFWSA-N	418.541	-0.009	30	20	HBED	
Cn1cnc(C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC4(O)CCCCC4)C3)C2)n1	1779062737	NORLRBAUYUTPTQ-HXUWFJFHSA-N	401.467	-0.043	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(CCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1780248560	IGILFLXJUMBXRG-IBGZPJMESA-N	404.423	-0.277	30	20	HBED	
CC(C)(C)OC(=O)N1CC[C@](O)(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CC#N)C1	1795083390	DFAUXAZGFWEKJB-FKEXNYPISA-N	422.482	-0.138	30	20	HBED	
C=CCC(F)(F)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](O)NC(=O)OCC	1797588390	KQTRVUHGKQRIGB-OPDFLTKYSA-N	405.398	-0.148	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@H]1CCCCO1	1797816922	VLLFDWNVYKFNND-KSSKSMEGSA-N	410.471	-0.370	30	20	HBED	
C[C@H](CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O)NC(=O)OC(C)(C)C	1800776164	VOHWERDFKIXCJW-ZUMXRPEOSA-N	423.466	-0.033	30	20	HBED	
COC(=O)[C@@H]1CCC[C@@H](C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)C1	1800781266	VHLUHIBAWXPOJO-ZURLZEQWSA-N	406.435	-0.357	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1CCN(C(=O)COCCO)[C@@H]1c1cccnc1	1802486873	BUDIIWWDLKEOEH-FOGAVDIQSA-N	416.478	-0.045	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCCC2(CCN(C(=O)[C@@H](O)N3CCOCC3)CC2)C1	1806003513	UANYVWCMNHVGFT-FXAWDEMLSA-N	407.511	-0.094	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830050528	STCXNARTYGZEEN-PRPIBZDOSA-N	404.467	-0.149	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(OC)OC)CCO2	1831038004	CCQVRCQTSAHKJG-IBGZPJMESA-N	414.455	-0.429	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(=C)CC(=O)OCC)C2)C1	1831396936	MPPUUACKILLDRU-UWJYYQICSA-N	422.478	-0.010	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)c4cccc(=O)n4O)CCO3)C2)CCC1	1833479741	VFCBILMBCVSAMZ-FQEVSTJZSA-N	416.434	-0.151	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCN1CCCCC1)CCO2	1835135461	LOJUXNCYVBZMBU-HXUWFJFHSA-N	407.467	-0.593	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccnn3)C2)C1	1835677421	HYCSXNNNPZTJNV-HXUWFJFHSA-N	416.482	-0.172	30	20	HBED	
N[C@@H](CC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)c1cccnc1	1835835905	KRXTZSQCLAAUOG-OXJNMPFZSA-N	416.434	-0.984	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC(OC2CCN(C(=O)C3=NNC(=O)C3)CC2)CC1	1836859371	XNHWIDPQJSBYHF-CQSZACIVSA-N	404.467	-0.101	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc3cncn3c1)CCO2	1837125178	ZQVSNINFTZGHLL-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
Cc1cc(C(=O)NCC(=O)N2CCO[C@@]3(COCCN(C(=O)CCC#N)C3)C2)no1	1837547240	XOGNTPCUVRNZJN-LJQANCHMSA-N	419.438	-0.527	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ncon1)CCO2	1838320175	GIZVYBOHEAEVNN-GOSISDBHSA-N	408.411	-0.351	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)n3cnnn3)C2)C1	1839228882	RLWXWFJUSVCFOB-DAYGRLMNSA-N	423.474	-0.509	30	20	HBED	
CC(=O)NCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)ON=C(C)C)C2)C1	1839885716	NJWFTNXFMXNEED-HNAYVOBHSA-N	412.487	-0.230	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1840293778	UURDUMYEMSEZLT-FQEVSTJZSA-N	418.498	-0.031	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCn3ccnn3)CCO2)C1	1840447792	FKUPXHHGNXVDSJ-QFBILLFUSA-N	422.486	-0.075	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CCOC1)CCO2	1840532265	LDDRXUQSTXWHNO-YAAATUCXSA-N	407.467	-0.662	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CC2(CCCN2C(=O)CN2C(=O)C=CC2=O)C1	1846460486	RRDNRSLPNKKBBO-HGMDMCOWSA-N	404.423	-0.356	30	20	HBED	
Cn1cc(C#N)c(=O)n(CC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)c1=O	11459717	PLQXNTWWHDUSFS-OAHLLOKOSA-N	408.480	-0.233	30	20	HBED	
CCS(=O)(=O)N1CC(CNC(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)C1	439058992	WEIKQDGJDFESAL-ZDUSSCGKSA-N	407.500	-0.150	30	20	HBED	
N#Cc1ccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3cc[nH]n3)CC2)cc1	439252934	ZHUKSUHAHUOINT-UHFFFAOYSA-N	402.436	-0.456	30	20	HBED	
N#C[C@H]1COCCN1CC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	464878938	WIAVMTXVGHZPEN-MAUKXSAKSA-N	400.435	-0.278	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)CCn1cc(S(N)(=O)=O)cn1	465274291	KHYHBXVRIYCRAQ-LBPRGKRZSA-N	404.456	-0.680	30	20	HBED	
Cc1ccc(C(=O)NC[C@@H]2CCC[C@@]23NC(=O)NC3=O)cc1S(=O)(=O)NCC#N	465379520	HLUBEIDHPLWVTM-SCLBCKFNSA-N	419.463	-0.095	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(=O)Nc3cncnc3)CC2)cc1	467476496	OBRCWBBAVJZPCM-UHFFFAOYSA-N	400.420	-0.180	30	20	HBED	
C[C@H]1CN(C(=O)[C@@H](C)n2cnc(C#N)n2)C[C@@H](C)N1C(=O)[C@@H](C)n1cnc(C#N)n1	467569246	QXVZENHRIBECPP-XJFOESAGSA-N	410.442	-0.117	30	20	HBED	
N#Cc1nc(N)n(CC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c1C#N	504182320	FEYVKHSGDODSOG-QGZVFWFLSA-N	421.417	-0.281	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NC[C@H]2CCN(S(=O)(=O)c3cccs3)C2)CCO1	509640359	NBCTYLDPMNQBQR-CHWSQXEVSA-N	420.538	-0.183	30	20	HBED	
COC(=O)CCN1CC[C@@H](NC(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)C1=O	537004528	JFPVLGJDRDBQFH-GFCCVEGCSA-N	404.427	-0.272	30	20	HBED	
Cc1c(C(=O)N(C)CCCc2[nH]nc(N)c2C#N)cnc2c1c(=O)n(C)c(=O)n2C	540454019	KHSQODJCWMHDJD-UHFFFAOYSA-N	410.438	-0.178	30	20	HBED	
COC(=O)Cn1ncc(NC(=O)C(=O)N2CCN(c3cnccc3C#N)CC2)c1C	560052161	WTCYLXHSNMMELD-UHFFFAOYSA-N	411.422	-0.082	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)N2CCN([C@H](C)C(=O)N3CCOCC3)CC2)CC1	577762480	UIBUYEDJGXOFKA-QGZVFWFLSA-N	421.542	-0.856	30	20	HBED	
CNC(=O)[C@@H]1CCC[C@H]1NC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1	582870676	MEWXJYZKICQXNW-UKRRQHHQSA-N	401.471	-0.720	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2cc(F)c(F)c(F)c2)c(=O)n1CC(N)=O	609074634	YTWJWEQVOKMWQF-UHFFFAOYSA-N	422.388	-0.406	30	20	HBED	
C[C@H](OC(=O)CNC(=O)c1ccc(C#N)cc1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1	727013176	QDMDDFOXEKVPTJ-WFASDCNBSA-N	407.448	-0.135	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)N[C@H](C)COC)sc(=Cc2ccn(C)c2)c1=O	763460586	KMMXFEAOACYTLP-CQSZACIVSA-N	418.519	-0.061	30	20	HBED	
Cn1cnn(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)c1=O	765612951	OZFIDVNMCQZOEV-UHFFFAOYSA-N	400.214	-0.279	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC(NS(C)(=O)=O)CC1)c1cc[nH]n1	770823097	YSLXYGBQFSRXTJ-UHFFFAOYSA-N	401.445	-0.766	30	20	HBED	
CCS(=O)(=O)CCNC(=O)C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1	804546474	NXSWENLSRFRAIL-UHFFFAOYSA-N	409.468	-0.377	30	20	HBED	
COc1ccc(CNC(=O)C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc1C#N	809503649	HIWPQQPDVZNZTD-UHFFFAOYSA-N	413.478	-0.050	30	20	HBED	
C#CCN(C)CCCNC(=O)C(=O)Nc1ccc(N2CCN(C(=O)OC)CC2)nc1	815860014	USPWUSUECVBXPT-UHFFFAOYSA-N	416.482	-0.020	30	20	HBED	
C#CCN1CCC(C(=O)N2CC[C@@](O)(CNC(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C2)CC1	1040426296	CSXSYEZLCKTESR-ZUMYOTAESA-N	401.507	-0.165	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCN(c3[nH]c(=O)n(C)c(=O)c3C#N)CC2)cc1	1559057889	RHSAGVNZEUPBBM-UHFFFAOYSA-N	405.436	-0.535	30	20	HBED	
COCCn1cc(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)cn1	1769871598	JPJGAPXZCZXDMS-CABCVRRESA-N	400.443	-0.151	30	20	HBED	
N=C1NCCN1CC(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1779105910	WIBGPIOWDDIAPS-VEAGQJPWSA-N	422.486	-0.815	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CCO[C@@]3(CCN(C(=O)[C@@H]4C[C@H](O)CN4)C3)C2)c1	1781046538	REEAMABPOJRMPL-DJPFJPOOSA-N	414.462	-0.267	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2CC[C@]3(C2)CN(C(=O)[C@@H](N)CCC(N)=O)CCO3)c1	1782056363	AANULHOXLINEQY-UWJYYQICSA-N	413.478	-0.097	30	20	HBED	
CN(C)c1ccc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)cn1	1789026244	FCFBOGLNPBTYDL-JYJNAYRXSA-N	400.435	-0.171	30	20	HBED	
CN(CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2)C(=O)OC(C)(C)C	1795340159	YBYKPVWPLOIZDS-FVCICTRLSA-N	409.439	-0.469	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)[C@H](O)N1CCOCC1)C2	1796045810	QJCKHBZMMIWUST-DFGXFYAUSA-N	407.515	-0.443	30	20	HBED	
CC(=O)N(C)[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1796454827	ACPPHBGAZOMPOM-MEIPJMPFSA-N	424.498	-0.028	30	20	HBED	
CN[C@H](CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1)C(=O)O	1797740986	MNXFEKUBAIOZCA-JLHMASHKSA-N	409.487	-0.890	30	20	HBED	
COc1cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)ccc1[N+](=O)[O-]	1800778934	WREZMIKXDXRBSS-IVWMJMPLSA-N	417.374	-0.105	30	20	HBED	
C[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](O)NC(=O)OC(C)(C)C)C2	1800988021	KSZKILZMWDTQQF-BYNIDDHOSA-N	403.501	-0.263	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN(CCO)CCO	1801735836	CQVJVDPCZOWFDE-REPLKXPHSA-N	421.538	-0.390	30	20	HBED	
CN(CC(=O)N1CC[C@H](CNC(=O)CCC#N)[C@@H]1c1cccnc1)C(=O)C(=O)O	1806871423	IRLPWIVJRSHDAC-PBHICJAKSA-N	401.423	-0.066	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2)N1CCN(C)CC1	1830059881	HFTWMYKGOKSFHN-UTKZUKDTSA-N	421.542	-0.372	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@]2(COCCN(C(=O)CN3CCSCC3)C2)C1	1831207488	NVBAMVQJUNUYAB-HXUWFJFHSA-N	407.536	-0.095	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc[n+]([O-])cc3)C2)C1	1831396097	HURCNPPWITVIMT-JXFKEZNVSA-N	403.435	-0.572	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(C(F)F)no1)CCO2	1836247506	RNGQYOOWCINYRQ-QGZVFWFLSA-N	413.333	-0.230	30	20	HBED	
O=C1CC(C(=O)N2CCOC[C@]3(CN(C(=O)/C=N/O[C@H]4CCCCO4)CCO3)C2)C1	1837532218	AOBSCYXEERITOQ-RTAJLIBNSA-N	423.466	-0.049	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)C1Cc3ccccc3C1)CCO2	1840944478	JDMGSFMDBNFPSQ-QFIPXVFZSA-N	412.442	-0.054	30	20	HBED	
CC(C)(C)OC(=O)N1CCO[C@@H](C(=O)N2CCCC23CN(C(=O)C#CC(=O)O)C3)C1	1847152270	BIFVJMHVVVVMCO-CQSZACIVSA-N	421.450	-0.086	30	20	HBED	
C[C@@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)N(CCC#N)CCN1CCOCC1	477613397	XMYMQLPPPQMBMT-LJQANCHMSA-N	421.498	-0.324	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCN1CCS(=O)(=O)CC1	481123186	XHBKQQBEHFLTMU-CYBMUJFWSA-N	414.509	-0.928	30	20	HBED	
COC(=O)c1cn(C2CN(C(=O)[C@H](C)NS(=O)(=O)c3ccc(C#N)cc3)C2)nn1	500033338	KZUPITYBVYSWLV-NSHDSACASA-N	418.435	-0.313	30	20	HBED	
CC[C@@H](C)[C@H]1CN(C(=O)Cn2cnc(C#N)n2)CCN1C(=O)Cn1cnc(C#N)n1	512597405	LWVWIPXCRSPHIB-ZIAGYGMSSA-N	410.442	-0.601	30	20	HBED	
N#Cc1c(F)cccc1-n1ccc(NC(=O)C(=O)NCCCN2C(=O)CNC2=O)n1	512981165	MTKNAAXYAJDRHL-UHFFFAOYSA-N	413.369	-0.120	30	20	HBED	
N#CCNC(=O)CNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1	557787191	RLQVUGHOUACASS-UHFFFAOYSA-N	403.258	-0.127	30	20	HBED	
CC(C)CC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CCS(C)(=O)=O	729672907	NWYQXEJAADLLFT-UHFFFAOYSA-N	422.532	-0.194	30	20	HBED	
CN(CCCNC(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O)S(C)(=O)=O	917150621	YDLWSGQLGCYMTC-SFHVURJKSA-N	421.479	-0.277	30	20	HBED	
C=C[C@@H]1OCC[C@H]1C(=O)N1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)Cn1ccc(=O)n(C)c1=O	997331672	BRZBQDXUQQJVNW-OWYFMNJBSA-N	402.451	-0.614	30	20	HBED	
N#CC[C@]1(O)CCN(C(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)C1	1675544961	ZXPZAGPFKAHGPE-SFHVURJKSA-N	422.511	-0.407	30	20	HBED	
CCO[C@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2C[C@]2(O)CCN(C)C2)CCOC1	1746737346	ZFYAOMVJSNZEQE-ZYSHUDEJSA-N	406.487	-0.274	30	20	HBED	
Cn1ccc2c(O)ncc(C(=O)N3CCO[C@]4(CCN(C(=O)C#CC(=O)O)C4)C3)c21	1783567119	QKQOHKDNLKBRMA-FQEVSTJZSA-N	412.402	-0.190	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CC[C@@]2(CN(C(=O)[C@H](C)S)CCO2)C1	1784374432	UKMMZHZTAAPKOL-PNPHSEOMSA-N	409.512	-0.395	30	20	HBED	
C=CCOCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN(C)C(=O)C(=O)O)C2	1793352403	ODXOBXBDGFRFBG-XOIINTDNSA-N	411.455	-0.898	30	20	HBED	
N#Cc1ccccc1OCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNC(=N)N)C2	1801991419	QSOKBTNKTITQMK-ZSBFGKGUSA-N	400.439	-0.990	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@]3(C)CCCN3)C2)C1	1829769503	WVHRCUFWVRSGCY-XWXQIQOZSA-N	420.510	-0.557	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCCC3=O)C2)C1	1832452066	RKUNUWNXDCXHJC-IBGZPJMESA-N	411.524	-0.016	30	20	HBED	
CN[C@H](CC(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1)C(=O)O	1835765843	FJLAZGDGMVDVDD-KUHUBIRLSA-N	408.455	-0.801	30	20	HBED	
O=Cc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)s1	1835948048	UFSPSIJYYHMSJX-SFHVURJKSA-N	406.416	-0.281	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3ccn(C)n3)CCO2)C1	1836055404	KBFZLHOWAGQPDQ-JXFKEZNVSA-N	404.467	-0.543	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)/C=C\C(=O)NC4CC4)CCO3)C2)CCC1	1837256455	PTUDAKMUOBRJRJ-OLEQZPESSA-N	416.478	-0.029	30	20	HBED	
N#CC1(C(=O)N2CCC(OC3CCN(C(=O)CN(CCO)CCO)CC3)CC2)CC1	1837791830	CQKCSPBTYZSNFA-UHFFFAOYSA-N	422.526	-0.425	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3c[nH]c(=O)cn3)CCO2)C1	1838640562	IECAMFKZPZONRI-AUUYWEPGSA-N	421.454	-0.359	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)Cn4cncn4)C3)C2)cc1	1838949945	FUJACUBOMPTDQU-HXUWFJFHSA-N	410.434	-0.080	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CSC(=N)N)C2)C1	1839225083	XFYCABYRSNNTKU-SUMWQHHRSA-N	415.516	-0.130	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)c3cccnc3)C2)C1	1840158997	UVLVMFCIHOSKAM-AUUYWEPGSA-N	422.507	-0.414	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CNC(=O)C(F)(F)F)CCO2)C1	1840203575	JBFCEPATZUQWOG-YGRLFVJLSA-N	413.418	-0.560	30	20	HBED	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCS(=O)(=O)C[C@H]2C(=O)OC)cc1	460503178	SRYZZSVNVNPRFY-AWEZNQCLSA-N	416.477	-0.437	30	20	HBED	
CCCCNS(=O)(=O)c1cccc(NC(=O)C(=O)NCCn2cnc(C#N)n2)c1	508324294	JDXNASQHKGBMRM-UHFFFAOYSA-N	419.467	-0.017	30	20	HBED	
C=CC[C@@H](CO)CNC(=O)C(=O)N1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21	540365663	LCGADFYILRBLKQ-CRAIPNDOSA-N	417.462	-0.060	30	20	HBED	
CN(C)C(=O)Cn1cnc(NC(=O)C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)n1	541155288	NDZXKDPROVEBAP-UHFFFAOYSA-N	424.465	-0.479	30	20	HBED	
N#CCNC(=O)CNC(=O)C(=O)Nc1ccn(-c2ccc(Br)cc2)n1	550881736	CFXXXYDXZHOJHB-UHFFFAOYSA-N	405.212	0.329	30	20	HBED	
CN(CCC#N)S(=O)(=O)N(CCCN1CCOCC1)[C@H]1CCS(=O)(=O)C1	585677918	PDPBABQYPSAMMP-HNNXBMFYSA-N	408.546	-0.712	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2csc([N+](=O)[O-])c2)c1=O	758049666	IBEYXWXKVJECKF-UHFFFAOYSA-N	418.456	-0.222	30	20	HBED	
C=CCNC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	763926188	FTNSRPWIXLKEFG-UHFFFAOYSA-N	411.436	-0.124	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCOCCS(C)(=O)=O	765645732	KZAKWXPZHWHWGP-GFCCVEGCSA-N	403.482	-0.598	30	20	HBED	
C=CCOC[C@H](NC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)OC	796454001	CHBOZJGKCDIHRJ-AAEUAGOBSA-N	401.441	-0.988	30	20	HBED	
O=C(N[C@H]1CCCN(O)C1=O)c1cccc(C(=O)N[C@@H]2CCCN(O)C2=O)c1O	820470725	DUKIPEOUXRREQF-BETUJISGSA-N	406.395	-0.388	30	20	HBED	
CS(=O)(=O)N[C@H]1CCCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1	915203791	QUDPDUWURUHUJR-LBPRGKRZSA-N	414.509	-0.345	30	20	HBED	
C[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)NC(=O)N[C@H]1CCS(=O)(=O)C1	916440398	WXUJOAQHGOXDHW-AAEUAGOBSA-N	409.420	-0.118	30	20	HBED	
N#CCNC(=O)CN1[C@H]2CC[C@@H]1C[C@H]2NC(=O)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1	1111019951	XPVHHSVPDXHCET-UHDSXZAQSA-N	403.483	-0.482	30	20	HBED	
C=CCn1c(COC)nnc1N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	1321260528	ZXMGWCQHBITCCY-CYBMUJFWSA-N	419.529	-0.751	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1C[C@H]1COCCO1	1541946283	SDRCHAMLFWSVSV-XQQFMLRXSA-N	400.461	-0.968	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CC[C@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1779315597	LIBGBVXBWBLTKH-PMDKZKLISA-N	420.466	-0.321	30	20	HBED	
CC(=O)NCC(=O)N1CC[C@@]2(C1)CN(C(=O)COc1ccccc1C#N)CCO2	1783151767	TVUWCPZGDSUCBF-HXUWFJFHSA-N	400.435	-0.097	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccc(=O)n1O	1794357849	UTAHHPJXRDXBCV-LEDMXFKVSA-N	416.434	-0.853	30	20	HBED	
CN(C)C(=O)NCC(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1802682550	NOXZWQNEMSBPLQ-KBXCAEBGSA-N	401.423	-0.553	30	20	HBED	
O=C(O)C#CC(=O)N[C@H]1CCc2nc(NC(=O)c3cnncc3C(=O)O)sc2C1	1820503155	ZJZROXFTEHZGRL-QMMMGPOBSA-N	415.387	-0.055	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ncnn3C)CCO2)C1	1833842723	VTLYDHACXNPNOJ-KUHUBIRLSA-N	407.471	-0.542	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CCc3ccc(O)nn3)CCO2)C1	1839651422	DCABUCXQPYEQLT-SCLBCKFNSA-N	410.496	-0.111	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCN3CCOC3=O)C2)C1	1840161298	KNAOMGURZJRCRY-CXAGYDPISA-N	401.485	-0.397	30	20	HBED	
C=CCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](Cc3cnc[nH]3)NC(C)=O)C2)C1	1840175978	PQLMDDWOIWWUED-YLJYHZDGSA-N	419.482	-0.511	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)N2CCc3ccc(S(=O)(=O)NC)cc32)C1=O	440284841	SUPFXPWDZMMYOK-OAHLLOKOSA-N	420.491	-0.271	30	20	HBED	
C[C@H]1CCCCN1C(=O)CN1CCN(C(=O)C(=O)Nc2ccn(CCC#N)n2)CC1	444508784	SDZPRARMBCHJLL-INIZCTEOSA-N	415.498	0.280	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)CN3C(=O)[C@@H]4[C@H]5CC[C@@H](O5)[C@@H]4C3=O)CC2)c1C#N	471705268	ITQAXSDXYYZGJO-SRABZTEZSA-N	412.450	-0.589	30	20	HBED	
C=CCNC(=O)c1cccc(S(=O)(=O)N2CCC[C@@H](CNS(N)(=O)=O)C2)c1	540479776	XZBKRRVBHWBKQC-ZDUSSCGKSA-N	416.525	-0.204	30	20	HBED	
C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	613244900	DFPALWKWLRWPBR-INIZCTEOSA-N	405.499	-0.279	30	20	HBED	
Cn1cc(C#N)c(=O)n(CC(=O)N(c2ccc(F)cc2)[C@@H]2C=CS(=O)(=O)C2)c1=O	762476625	HZDPRXYFKDYESS-OAHLLOKOSA-N	418.406	-0.098	30	20	HBED	
CS(=O)(=O)CCn1c(=C(C#N)C#N)sc(=Cc2ccc([N+](=O)[O-])s2)c1=O	782249735	LYYVQTWOBIKJHZ-UHFFFAOYSA-N	410.458	-0.049	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)OC(=O)Cc1cc(F)c(OC)c(S(N)(=O)=O)c1	915544203	QDBXLJTWZJHPSO-VIFPVBQESA-N	417.415	-0.032	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2C[C@H](C(=O)NCCOC)CC[C@H]2C)c1=O	921052339	CKMCOMRHGIXWHY-HZPDHXFCSA-N	421.498	-0.636	30	20	HBED	
C[C@H](ON=C(N)c1ccc(N2CCC(O)CC2)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1	1318933609	OTOOKDLDXHYZHT-DZGCQCFKSA-N	424.523	-0.024	30	20	HBED	
O=C(CCN/C(O)=C1\N=CC=CC1=O)OCC(=O)N1CCN(c2cnccn2)CC1	1320906309	UWUCIKFKKYWPEO-VHEBQXMUSA-N	414.422	-0.415	30	20	HBED	
C#CCNC(=O)CN1CCN(CCC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1	1349761258	WEXRZJUFYCBNBZ-UHFFFAOYSA-N	407.496	-0.970	30	20	HBED	
C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC(O)(CC#N)C1	1473414669	SKFDTZATKQYCNR-AWEZNQCLSA-N	408.480	-0.005	30	20	HBED	
CCn1cnnc1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@](F)(C#N)C1	1547628765	OXQPOZNZDVVUNP-ABAIWWIYSA-N	411.467	-0.010	30	20	HBED	
CS(=O)(=O)N1CCC[C@@H]1Cn1c([C@@H]2CCOC2)nnc1N1CCO[C@@H](C#N)C1	1698310415	LOWQDWUPXVHWKM-KFWWJZLASA-N	410.500	-0.065	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1)n1cnnn1	1779020927	XGEPPFKEPFYQNY-WLJAYZHCSA-N	404.475	-0.464	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1779318191	QSAHJMCPYYAASK-OXJNMPFZSA-N	423.514	-0.751	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H](O)N2CCOCC2)C1	1779412447	YVRGMJXSLPUGGA-XWDORNJCSA-N	423.510	-0.811	30	20	HBED	
N#Cc1cccc(C(=O)N2CC[C@]3(CN(C(=O)CN4CC(=O)NC4=O)CCO3)C2)c1	1780593297	YMAOESZDVFJDNC-FQEVSTJZSA-N	411.418	-0.446	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](C)S)C2)C1	1783896842	DDMATDQYHTZFFK-WBHUJUFNSA-N	409.512	-0.395	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CC(=O)NC3=O)[C@H]2C1	1785030046	YZEYVWXGMDBNON-ZQDZILKHSA-N	422.482	-0.909	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)N3CCN(C)CC3)[C@H]2C1	1789795586	XOMGHUCMVYQARF-WPVAHCMFSA-N	420.554	-0.360	30	20	HBED	
C=CCC(CC=C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CC(=O)NC1=O)C2	1792921811	GFFJVOMFMVLDLL-JLVBRIDZSA-N	404.467	-0.104	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CNC(=O)c2cccnc2)c1	1793957430	CPGKLAYAGWPHPS-HGKCTWBKSA-N	422.445	-0.085	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1C[C@H](O)CN1	1799144187	KTFCFLFIWXULEC-WFNPHZEWSA-N	414.462	-0.751	30	20	HBED	
CC#C[C@@H](CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](N)CN)C2)c1ccc(O)cc1	1801054079	AUTCBDQIHQFVQJ-DNMVWIPKSA-N	414.506	-0.235	30	20	HBED	
N#Cc1ccccc1OCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1cnnn1)C2	1801992830	ZFIMMMZGFWEPDP-CCWDJLKJSA-N	411.422	-0.787	30	20	HBED	
C#CCO[C@H](C)C(=O)Nc1cc([C@H]2CCCCN2C(=O)CN2C(=O)CNC2=O)[nH]n1	1815194641	KMVGKGIOPOVIFI-TZMCWYRMSA-N	416.438	-0.008	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)N(C)CC)C2)C1	1829771046	BYQZZNDCBQFRBP-KSALOMHHSA-N	422.526	-0.359	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(O)n(C)n3)CCO2)C1	1833409963	TXMAPQHDNYSTMP-IFXJQAMLSA-N	423.470	-0.003	30	20	HBED	
COCCn1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)CCC#N)CCO3)C2)n1	1835357395	WNZHAEHKZGWPHR-LJQANCHMSA-N	405.455	-0.097	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)n[nH]3)C2)C1	1837396537	FSRAELREMJYVGA-IFXJQAMLSA-N	408.455	-0.242	30	20	HBED	
CCOc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)nn1	1838832019	BNVGKFKSMOATDP-LJQANCHMSA-N	418.406	-0.967	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccncc3=O)C2)C1	1840295093	VKAJXRVRVOAQNN-OAQYLSRUSA-N	416.478	-0.107	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)n1cnnn1)CCO2	1840479569	BMCZEFZDXLMWLH-QFBILLFUSA-N	404.471	-0.116	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CNC(=O)c1cccnc1	1847262844	KKOITLBZSWLBAU-JEZUCGJFSA-N	411.462	-0.128	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CN1C(=O)CNC1=O	1848032504	NFQILKVZXADCEY-GJZGRUSLSA-N	411.418	-0.309	30	20	HBED	
COC[C@H](C)n1ccc(NC(=O)C(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)n1	426922708	DXXIIVJGPQRNAY-KGLIPLIRSA-N	412.454	0.428	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)NC[C@@H]3CCN(S(C)(=O)=O)C3)CC2)c1C#N	472053987	JKXPYLLUFFMIMD-AWEZNQCLSA-N	409.516	-0.287	30	20	HBED	
CN(C)CCN(Cc1cccc(C#N)c1)S(=O)(=O)N1CCS(=O)(=O)CC1	500030501	PKWBPIJIPXNQNB-UHFFFAOYSA-N	400.526	-0.103	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCNC(=O)[C@H]2Cc2nc3ccccc3o2)CCO1	509239194	XXJOWJJKOIUPBX-TZMCWYRMSA-N	405.436	-0.360	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC[C@@H](S(N)(=O)=O)C1	534851081	MIKPISJHHZAADJ-BXUZGUMPSA-N	400.482	-0.495	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@H]2CCCN(c3ccn(C)n3)C2=O)C1=O	554629152	XLKZSYBFATUTLC-KBPBESRZSA-N	402.455	-0.723	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2cnn(CC(F)(F)F)c2)CC1	580974469	JSZBRGOELHKCNN-UHFFFAOYSA-N	416.404	-0.492	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)NCCN2CCN(C(=O)C3CCC3)CC2)CC1	606707822	UKHSOGCLXDOBEG-UHFFFAOYSA-N	420.558	-0.440	30	20	HBED	
NC(=O)[C@H]1CC(C(=O)NCCN/C(O)=C2/N=CC=CC2=O)=NN1c1ccc(F)cc1	731862721	KOPVUXKLZFMGOG-DZTQIWHNSA-N	414.397	-0.112	30	20	HBED	
C#CCN1CCN(C(=O)Cn2c(=O)c3ccc(C(F)(F)F)nc3n(C)c2=O)CC1	748652518	JLRATQLTIZEDRT-UHFFFAOYSA-N	409.368	-0.109	30	20	HBED	
CCn1cc(N=C2S[C@@H](CC(=O)NC)C(=O)N2CCN2CCNC(=O)C2)cn1	781104520	WPDMDNSRWGVJOH-ZDUSSCGKSA-N	407.500	-0.598	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCOCC3)CC2)cc1	1208272406	XSXZRKBCOGEQFE-UHFFFAOYSA-N	414.509	-0.168	30	20	HBED	
C[C@@H](C#N)CN(C)c1nnc(CN2CCCC2=O)n1C[C@]1(O)CCS(=O)(=O)C1	1741135287	SNLYXMDGFPOCRS-SUMWQHHRSA-N	410.500	-0.454	30	20	HBED	
CS(=O)(=O)NCCn1c([C@H]2CCOC2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1770362913	VRYIVLGLRJULHX-ZFWWWQNUSA-N	409.516	-0.492	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(CN(C(=O)CS(C)(=O)=O)CCO2)C1	1781266890	DCCKSCYXRVMOHD-QGZVFWFLSA-N	402.469	-0.630	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(CN(C(=O)CN3CCNC3=N)CCO2)C1	1781267300	RLTOWARXDGIDDF-IBGZPJMESA-N	407.471	-0.834	30	20	HBED	
COC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N1CCO[C@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783567265	LQNMUOBURHQQOA-MDOVXXIYSA-N	404.419	-0.340	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CC[C@]2(CN(C(=O)CCC#N)CCO2)C1	1784370509	GWGLPWKWFYEJQG-APWZRJJASA-N	402.455	-0.409	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(CCN(C(=O)CCn3ccnn3)C2)C1	1784529501	IGJQCARROLDRBH-IBGZPJMESA-N	403.487	-0.220	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CNCP(=O)(O)O)[C@H]2C1	1786788942	TVLYGCWAJIANCK-PWNZVWSESA-N	423.472	-0.355	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCNC(=O)C1)C2	1797818646	XHLNLKSXYNYXQI-JZXCRQHLSA-N	422.482	-0.369	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](CC(=O)OC)NC(=O)OC(C)(C)C	1800801383	BFLMNALIBXJVDF-LOUJCGABSA-N	423.466	-0.334	30	20	HBED	
CC#C[C@H](CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(O)O)C2)c1ccc(O)cc1	1801055966	UXAIIAFZQJTOEZ-OAFZBRQQSA-N	402.447	-0.211	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cc(O)nc(O)n4)C3)C2)C1	1829668328	KUOZGUCBAJFXMN-IBGZPJMESA-N	404.423	-0.076	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](O)C(C)C)CCO2	1830871900	OHSZPUJFUMXNFX-PXNSSMCTSA-N	412.483	-0.031	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)N(C)C)C2)C1	1831484542	ZOJPOMIHWNJREX-CRAIPNDOSA-N	416.544	-0.332	30	20	HBED	
CC(C)N[C@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)C(C)C	1835902167	ZSWUHDLOGNIZDF-AZUAARDMSA-N	409.483	-0.447	30	20	HBED	
CC(C)c1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)on1	1838779290	VDJJYYISQGDYKL-LJQANCHMSA-N	405.407	-0.044	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(CS(C)(=O)=O)nc3)C2)C1	1839808215	UZOGBFJNPZKGPU-IBGZPJMESA-N	421.475	-0.671	30	20	HBED	
CN1CCC(CC(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)CC1	1840040409	KZPYBTHGPGGNHD-HXUWFJFHSA-N	407.467	-0.737	30	20	HBED	
NC(=O)NCC(=O)N1CCO[C@@]2(COCCN(C(=O)C#Cc3ccccc3)C2)C1	1840919342	NEPBXRPKKFGTKL-HXUWFJFHSA-N	400.435	-0.837	30	20	HBED	
N#Cc1cccnc1-n1cc(NC(=O)C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)cn1	460589333	AJBNOAPZZRFZPV-MRXNPFEDSA-N	423.433	-0.073	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)N[C@@H]2CCCN(Cc3nccn3C)C2=O)CC1	561412958	VKJQFMHRSBESCT-MRXNPFEDSA-N	402.499	-0.206	30	20	HBED	
N#Cc1cc(Cl)ccc1-n1ccc(NC(=O)C(=O)N2CCN(C(=O)CO)CC2)n1	571195670	DSQVUBVPBNDNOM-UHFFFAOYSA-N	416.825	-0.001	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCCNS(=O)(=O)c2cccnc2)cc1	572328837	LYELQBNMGRTGOU-UHFFFAOYSA-N	423.476	-0.674	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)C(=O)N3CCO[C@@]4(CCOC4)C3)C2=O)cc1	580596570	XYBDXSKNZZKYNE-UTKZUKDTSA-N	412.446	-0.207	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2F)CC1	728533086	VGAQJMWUIPDWCL-UHFFFAOYSA-N	410.471	-0.417	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CCNS(=O)(=O)c2cc(C)ccc2C)CC1	728535685	CJYNJUIKWUZHMJ-UHFFFAOYSA-N	420.535	-0.135	30	20	HBED	
Cc1cc(C(=O)NCCN/C(O)=C2\N=CC=CC2=O)nc2c1c(=O)n(C)c(=O)n2C	737848548	PEXKANGYVVAZQI-SAPNQHFASA-N	412.406	-0.803	30	20	HBED	
C#CCOc1ccc(NC(=O)C(=O)NCCNS(=O)(=O)Cc2ccon2)cc1	750255855	HBMFSWXKVXOXGW-UHFFFAOYSA-N	406.420	-0.139	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(Cc2nc(O)c3cc(OC)c(OC)cc3n2)CC1	761023813	KYHMREPSIQBCQQ-UHFFFAOYSA-N	421.479	-0.062	30	20	HBED	
CCOC(=O)CON=C(C(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1)c1cc[nH]n1	772144296	AMALLRJQIBCDCS-LLVKDONJSA-N	401.445	-0.766	30	20	HBED	
CCOC(=O)CON=C(C(=O)N[C@H]1C[C@H](C)N(c2cnn(C)c2)C1=O)c1cc[nH]n1	772309951	BWRFQOYYTLHUGL-FZMZJTMJSA-N	417.426	-0.263	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2cnn(CC(F)(F)F)c2)CC1	772690980	IDXWTWPOMANBFF-UHFFFAOYSA-N	407.418	-0.109	30	20	HBED	
C#CCC[C@H](O)CNC(=O)C(=O)Nc1ccc(N2CCN(C(=O)OC)CC2)nc1	815633107	GOMBLXROEPQFJA-HNNXBMFYSA-N	403.439	-0.201	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(CC(=O)N[C@H](C)CC)CC2)c1=O	913066816	JCZRHLSYYRWVQV-MRXNPFEDSA-N	420.514	-0.967	30	20	HBED	
CN(C)C(=O)CN1[C@H]2CC[C@H]1CC(NC(=O)NCCN/C(O)=C1\N=CC=CC1=O)C2	1322873551	WRGQDJVDIVGFLL-JSKCELRFSA-N	418.498	-0.104	30	20	HBED	
N#CCc1ccccc1C(=O)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	1618485532	UFCJOAMOUIVNCO-INIZCTEOSA-N	404.492	-0.186	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3C(=O)CNC3=O)[C@H]2C1	1784952515	CVQSLPMLNVFVRF-AJNGGQMLSA-N	423.470	-0.681	30	20	HBED	
Cn1ncnc1C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C[C@@H]21	1785849683	OVIISBRBBPPWOF-VCARWTRWSA-N	420.470	-0.063	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3CCC(=O)N3)[C@H]2C1	1786572566	XSKORAFCGXFZJB-VGWMRTNUSA-N	407.467	-0.246	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nc[nH]c1[N+](=O)[O-])C2	1792488831	YNSODHSOQSYJMT-JFOCVIJASA-N	418.410	-0.621	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)NS(=O)(=O)CC	1793309826	KVGZBHIKZOGCCC-GVRJEKJASA-N	417.528	-0.505	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCN(C)C(C)=O)C2)C1	1831418118	AKYLMZCOHPRGQJ-JXFKEZNVSA-N	411.499	-0.098	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cccc(=O)n1O)CCO2	1833478595	QRSZZZKNWZRNFQ-HXUWFJFHSA-N	403.435	-0.041	30	20	HBED	
N#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)COc3ccc(O)nn3)C2)C1	1835362014	BHJARKSKHYXKMY-GOSISDBHSA-N	405.411	-0.679	30	20	HBED	
CC[C@@H](NC)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1835911831	KMJSTAKQCNFEKJ-HPNSBFNSSA-N	409.531	-0.088	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3cncn3)CCO2)C1	1836136013	IVIIMERUSKHOKR-BEFAXECRSA-N	407.471	-0.692	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)COc1ccc(O)nn1)CCO2	1839671033	NBAMCEUFIPVSAK-LJQANCHMSA-N	404.423	-0.569	30	20	HBED	
COC(=O)CCN1CC[C@@H](NC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)C1=O	500490620	GSBYNJZOGCRKJX-OAHLLOKOSA-N	407.448	-0.247	30	20	HBED	
CCNC(=O)CN1CCN(C(=O)c2ccc(C)c(S(=O)(=O)NCC#N)c2)CC1	559170893	NTBBKQJOZCXWMD-UHFFFAOYSA-N	407.496	-0.309	30	20	HBED	
COC1(CNC(=O)C(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)CCOCC1	588647323	QVOUNLRVJOAVOZ-UHFFFAOYSA-N	404.471	-0.439	30	20	HBED	
Cn1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(O)nc1=O	603733856	MWDDUQNIOGHVAS-UHFFFAOYSA-N	403.420	-0.496	30	20	HBED	
CC(=O)N1CCN(CCNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1	603894196	QZFKFLDQCMPXTG-UHFFFAOYSA-N	407.496	-0.228	30	20	HBED	
CN(CC(=O)N1CCN(CCn2cncn2)CC1)S(=O)(=O)c1ccc(C#N)cc1	610113696	NIPHHEDCNQLWQY-UHFFFAOYSA-N	417.495	-0.385	30	20	HBED	
Cc1c(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)cnc2c1c(=O)n(C)c(=O)n2C	748829818	WDZJGSHAIKTQDA-UHFFFAOYSA-N	413.415	-0.069	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC2CCN(C(=O)OCC)CC2)c1=O	749332094	XAQGLRGXFGGHOA-UHFFFAOYSA-N	421.454	-0.719	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)Nc2nnc(CCCC)s2)CC1	761037916	LTNHDGRHRPNLCD-UHFFFAOYSA-N	400.530	-0.096	30	20	HBED	
CC(C)C[C@H](NC(=O)CNC(=O)C/N=C1/NS(=O)(=O)c2ccccc21)C(=O)O	799248040	IZGBJESMNUTDAQ-LBPRGKRZSA-N	410.452	-0.543	30	20	HBED	
C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)c1cn(C)c(=O)n(C)c1=O	1006385756	OGUURLIVKDDXDD-HPCJDURASA-N	402.451	-0.463	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2c(F)cccc2NS(C)(=O)=O)C1=O	1116247335	YNENGFGUZHKTGD-UHFFFAOYSA-N	412.399	-0.210	30	20	HBED	
CN(C)S(=O)(=O)CCS(=O)(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1	1309179822	XIPRKLSXRXRMDY-INIZCTEOSA-N	400.526	-0.082	30	20	HBED	
C[C@@H](C#N)CN(C)c1nnc(CN2CCCC2=O)n1C[C@@]1(O)CCS(=O)(=O)C1	1741135286	SNLYXMDGFPOCRS-GUYCJALGSA-N	410.500	-0.454	30	20	HBED	
C[C@@H](Cn1c(C(=O)N2CCCC2)nnc1N1CCO[C@H](C#N)C1)N1CCOCC1	1761390746	ORCQNSFKYZWTDN-JKSUJKDBSA-N	403.487	-0.036	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)C[C@](C)(O)CC(=O)O)C2)C1	1783923009	DANNPQPJUQYYOY-INPAECQJSA-N	423.466	-0.710	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3C(=O)C=CC3=O)[C@H]2C1	1791390740	QZPBRZKAWOQYFL-WZTLGTBRSA-N	409.508	-0.155	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C[C@H]1NC(=O)NC1=O	1794210870	WRNVBIUFBMHRPI-QKPAOTATSA-N	416.478	-0.079	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cncn1-c1ccncc1	1794467387	MIIHLWGXFOQXHI-HBCWATKFSA-N	409.402	-0.442	30	20	HBED	
CC(C)CNC(=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1796465256	RLJKKFINMVQQLV-MUJYYYPQSA-N	407.515	-0.370	30	20	HBED	
CS(=O)(=O)CCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797742814	DRLSWFYPUWAWFG-LULJAMLKSA-N	414.528	-0.518	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1C[C@@]13C(=O)Nc1ccccc13)C2	1800778703	CTDZQJNLVNNAEE-ZWXHTIODSA-N	423.425	-0.426	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H]3CCC(=O)NC3)CCO2)C1	1829957107	ZLJBEHVJEMPNTG-GUXCAODWSA-N	424.498	-0.230	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)n3cccn3)C2)C1	1831402681	OPZQSDDWGBOIMX-SQGPQFPESA-N	404.467	-0.061	30	20	HBED	
O=C1CC(C(=O)N2CCOC[C@@]3(CN(C(=O)C#Cc4ccccc4)CCO3)C2)=NN1	1835100402	RBRQCDRVTXKZHZ-OAQYLSRUSA-N	410.430	-0.630	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccnnc3O)C2)C1	1837399210	OGDCLZXXOWYNRD-MGPUTAFESA-N	420.466	-0.175	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)c4cc[n+]([O-])cc4)C3)C2)c1	1838737968	IBSXWLOLELKLSJ-FQEVSTJZSA-N	411.418	-0.096	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@]2(C1)CN(C(=O)CN1CCCCC1=O)CCO2	1840103741	PSRGHWIZUKWSRI-NRFANRHFSA-N	403.479	-0.131	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)C[C@](C)(O)CC(=O)O)C2)C1	1840170361	BBTSZLKZDNHTBX-VQTJNVASSA-N	410.467	-0.138	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1840178862	UQVSHCGYZDRDHE-PKOBYXMFSA-N	409.439	-0.638	30	20	HBED	
CC(C)[C@@](C)(C#N)NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1	52716206	CCWJZDVTSHTNOK-QGZVFWFLSA-N	411.484	-0.261	30	20	HBED	
CC(C)NS(=O)(=O)NCCNC(=O)N1CCN(c2nccnc2C#N)C[C@H]1C	429190530	VCHNOJWJYQKGQD-CYBMUJFWSA-N	410.504	-0.599	30	20	HBED	
C[C@@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C[C@@H](CO)O1	469984573	TZGRBIHHJLXRPR-WBVHZDCISA-N	422.507	-0.527	30	20	HBED	
C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1cnccn1	488907835	KDQZBXHLUBGYJJ-UHFFFAOYSA-N	414.451	-0.124	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N(C)C[C@@H](O)CN1CCOCC1	497033148	CRIBRGKTYRKZNJ-GOEBONIOSA-N	410.496	-0.623	30	20	HBED	
C=CCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)C(=O)N2CCCC2)CC1	508826022	HCDCNBHLNQRMJK-UHFFFAOYSA-N	403.487	-0.127	30	20	HBED	
CC(CNS(=O)(=O)N(C)[C@H](C)CC#N)CNS(=O)(=O)N(C)[C@H](C)CC#N	549945454	CAMVDQUFZQERQX-ZIAGYGMSSA-N	408.550	-0.241	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@H](C)[C@H](C)N3CCOCC3)CC2)c1C#N	557702851	CLOQHMBBVNVSAK-ZBFHGGJFSA-N	417.514	-0.526	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCCn2cnc3ccccc32)CC1	559447132	MKQDPURAXHQELS-UHFFFAOYSA-N	412.494	-0.011	30	20	HBED	
COC(=O)CNC(=O)[C@H](C)OC(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21	745495173	DATGFDCEVCYOSS-MNOVXSKESA-N	411.436	-0.275	30	20	HBED	
COc1ncnc(N)c1C=NNc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1	747628772	SNKOAEGSNOGQMB-UHFFFAOYSA-N	406.472	-0.156	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)CC1	775182910	DQJBQZCDUPDMJL-LBPRGKRZSA-N	421.889	-0.221	30	20	HBED	
N#CC1(NC(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)CCC1	784191685	SKTUFXKLNDFHOZ-UHFFFAOYSA-N	422.463	-0.110	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2cc(Cl)cc(C(N)=O)c2)CC1	798438847	SYVYGDPSKKKMQB-UHFFFAOYSA-N	412.899	-0.115	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N(Cc2cccnc2)[C@@H]2CCS(=O)(=O)C2)CCO1	1321686122	QRPPLFNJJGIPSM-HUUCEWRRSA-N	400.482	-0.460	30	20	HBED	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cn1c(=O)c(C#N)cn(C)c1=O	1652574833	VUCUTZZRROOQBO-INIZCTEOSA-N	409.402	-0.200	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@H](CC)NC(N)=O)C1	1777983219	RMCLSRPMKLNDLC-UIVXKWKOSA-N	408.499	-0.015	30	20	HBED	
Cc1cc(C(=O)NCC(=O)N2CC[C@]3(CN(C(=O)C#CC4CC4)CCO3)C2)no1	1779119823	ATHRWFFDSSJWMD-HXUWFJFHSA-N	400.435	-0.044	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3C(=O)C=CC3=O)C[C@@H]21	1789957260	NWUHYYCRZJNYDG-UGUYLWEFSA-N	420.466	-0.308	30	20	HBED	
O=C1C[C@@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)/C=N/O[C@H]4CCCCO4)C[C@@H]32)CN1	1790856123	ASVGPWJNFCFGEM-BNNNHMKNSA-N	422.482	-0.369	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc(CO)o1)C2	1792490277	SVVIPXDNFXBIBG-KUIZXIRVSA-N	403.435	-0.167	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](COC)NC(C)=O)C2	1797713040	CBQIDWOIXYCEMC-ZHCJQAHYSA-N	411.499	-0.700	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1C[C@@]12C(=O)Nc1ccccc12	1800737251	NYPFZZQPWGSENM-ZWXHTIODSA-N	423.425	-0.426	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](CCN)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C#CC(=O)O	1801989030	WRFAEKVQSNGWOA-LXTVHRRPSA-N	422.482	-0.045	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)NC[C@@H]1CCN(C(=O)C(O)O)[C@H]1c1cccnc1	1810358872	UONONZBIZRXSTP-UPLMBKBJSA-N	406.439	-0.073	30	20	HBED	
O=C(O)C#CC(=O)NC[C@H]1CCN(C(=O)c2nc3ncccn3n2)[C@H]1c1cccnc1	1812878190	VNGYLZTXTYAYAK-PBHICJAKSA-N	419.401	-0.073	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1CCc2nc(NC(=O)[C@@H]3CCCS3(=O)=O)sc2C1	1824939472	KEMZBCMWQIYSQM-SKDRFNHKSA-N	411.461	-0.280	30	20	HBED	
CC(=O)NC(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1831475669	QEJSRRLSOVCYSF-FQEVSTJZSA-N	417.466	-0.129	30	20	HBED	
COC(=O)NCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](S)C(C)C)CCO2	1831497318	BUNOWANUISUSDU-RHSMWYFYSA-N	403.501	-0.247	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cnco1)CCO2	1831924335	DPCALMGCIHZHPN-LLHWWHOWSA-N	404.423	-0.397	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cccnc3C(N)=O)CCO2)C1	1833316019	MORDYJVYSSXOLG-XIKOKIGWSA-N	408.480	-0.431	30	20	HBED	
CCCNC(=O)CCC(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1833425792	ADKWJXNWBDUIMD-UHFFFAOYSA-N	420.510	-0.048	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCC(=O)OC)CCO2	1834848462	NYBHLJMFYTWCNB-BBIZLLLXSA-N	423.466	-0.746	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC(OC2CCN(C(=O)CC[C@H](N)C(N)=O)CC2)CC1	1836857656	UZFSVHUCBRNTGL-QAPCUYQASA-N	422.526	-0.384	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1837700484	PTQQYDDMTKPXTO-JLTOFOAXSA-N	415.450	-0.353	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(OC2CCN(C(=O)CSc3nc[nH]n3)CC2)CC1	1838774268	WHJCEKOXCQVDGB-UHFFFAOYSA-N	421.479	-0.017	30	20	HBED	
CC(=O)N[C@H](C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)C(C)(C)C	1840039707	DZRUNSRQQDBXLO-YLJYHZDGSA-N	423.466	-0.918	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc([N+](=O)[O-])o3)C2)C1	1840040801	YPWRDNUZOAZUSX-KRWDZBQOSA-N	407.335	-0.654	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)C1=O	440261515	YLBYOPPMPIPNOI-AWEZNQCLSA-N	400.439	-0.798	30	20	HBED	
CN1CCN(CCNC(=O)C(=O)N2CCN(c3cc(C#N)ccn3)CC2)CC1(C)C	496368059	YIKUXZYATWRKIQ-UHFFFAOYSA-N	413.526	-0.256	30	20	HBED	
Cc1cc(Cl)ccc1S(=O)(=O)NCCNS(=O)(=O)N1CCO[C@H](C#N)C1	511043607	NUDVPWPNVKIINU-CYBMUJFWSA-N	422.916	-0.015	30	20	HBED	
CCNS(=O)(=O)[C@H]1CCN(CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)C1	537806342	FBVWSRYBGXOUGU-AWEZNQCLSA-N	410.500	-0.483	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)C(=O)NC[C@@H]3CC(=O)N(C4CC4)C3)C2=O)cc1	553906755	HRTONJVUBDCSRR-WMZOPIPTSA-N	423.473	-0.098	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(C)c(F)c2)c(=O)n1CC(N)=O	609450240	BJEOOLPBRJDVCB-UHFFFAOYSA-N	400.435	-0.352	30	20	HBED	
Cn1c(=O)c(C(=O)CN2CCN(CCC#N)CC2)c(N)n(Cc2ccccc2)c1=O	677707932	IVKHFGGDJVMXBQ-UHFFFAOYSA-N	410.478	-0.109	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)CC1	728589648	JPTBPGLZAVWZAK-UHFFFAOYSA-N	424.435	-0.578	30	20	HBED	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)OCC(=O)NCCC#N)CC2)cc1	741007330	FSDSRZQJWPSJFN-UHFFFAOYSA-N	408.480	-0.126	30	20	HBED	
CNC(=O)[C@@H](C)NC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1	752139246	VOKBSBNILQSAHU-FLPVWEGSSA-N	409.468	-0.311	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C(N)=O)cc1	783616232	DXWPIPJUNDYJGT-LLVKDONJSA-N	403.482	-0.831	30	20	HBED	
CN(Cc1cnn(C)c1)C(=O)COC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	918817185	LCNUOXSGRPPQRP-UHFFFAOYSA-N	405.436	-0.228	30	20	HBED	
CNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)CC1	1233853148	ODSTXOUENRHYEO-CHWSQXEVSA-N	416.504	-0.463	30	20	HBED	
CN1CCN(S(=O)(=O)c2ccc(NN=Cc3cn(CC(=O)O)nn3)cc2)CC1	1319432472	ABOCIVNDBOGHIR-UHFFFAOYSA-N	407.456	-0.255	30	20	HBED	
N#C[C@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2CCC(=O)N2CCOCC2)CCO1	1750386561	MWNZDWROSCKYAN-KBPBESRZSA-N	403.443	-0.793	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1CC[C@]2(CN(C(=O)CN(CCO)CCO)CCO2)C1	1778886615	RTFHAJHCKGYRRF-NQIIRXRSSA-N	409.527	-0.129	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CC[C@@]2(C1)CN(C(=O)[C@H](S)C(C)C)CCO2	1779310998	PPFUWQPKKROWKW-HDMKZQKVSA-N	401.529	-0.078	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)[C@@H]3CC[C@H]4CCC(=O)N4C3)C2)C1	1781059237	JLANFHUDOKMYLL-QEEYODRMSA-N	403.435	-0.695	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1cnc3snnc3c1)CCO2	1783567126	QLYMTIPDZZKFIY-KRWDZBQOSA-N	401.404	-0.382	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@H]3NC(=O)NC3=O)[C@H]2C1	1785154217	DNFXNETYANFIOD-RVMXOQNASA-N	414.409	-0.224	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H]3CCNC(=O)C3)[C@H]2C1	1791343932	COOULKOKFUPFQO-HJHTZSRXSA-N	418.494	-0.649	30	20	HBED	
N#Cc1cc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CNC(N)=O)ccc1F	1802165209	VFYICJUCLNPZPH-ZSBFGKGUSA-N	403.414	-0.502	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)c2cc(O)nc(O)n2)[C@H]1c1cccnc1	1808299736	HXNFJHVNAYBSGD-SJKOYZFVSA-N	411.374	-0.310	30	20	HBED	
N#CCCC(=O)Nc1nc2c(s1)C[C@H](NC(=O)c1cc(=O)n3[nH]nnc3n1)CC2	1814492565	BEQQFWDQWLNLBB-MRVPVSSYSA-N	413.423	-0.201	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](CC)NC(C)=O)C2)C1	1831387819	LFSUBNXLVSLCRE-XAUMDUMWSA-N	409.483	-0.604	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1831451636	HOHUJDUBOCDDLI-DNVCBOLYSA-N	412.508	-0.463	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1837201949	NWAVEFBTOBVWGC-UGSOOPFHSA-N	412.443	-0.943	30	20	HBED	
N#CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cnc3c(c1)CCNCC3)CCO2	1839692887	XSOMPOIEHSJYIL-NRFANRHFSA-N	413.478	-0.247	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3ccc(F)cn3)C2)C1	1840041677	BMOPSDWTKLLFSY-IBGZPJMESA-N	405.382	-0.692	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)[C@@H]3CC(=O)N(CCN4CCOCC4)C3)CC2)nc1	64037897	WTMKJFYBBRYGGI-GOSISDBHSA-N	412.494	-0.217	30	20	HBED	
C[C@@H](CC#N)N(C)C(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	439329797	LQMUREPSLOKFNR-LBPRGKRZSA-N	407.452	-0.494	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@@](C)(O)CN1CCOCC1	482515132	WPLKXZHRXOIDGK-RDTXWAMCSA-N	410.496	-0.576	30	20	HBED	
CCN(CCOCCO)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	503409090	ISJPCLMLULTCTO-UHFFFAOYSA-N	424.523	-0.278	30	20	HBED	
COC[C@@H](C)NC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1C1CC1	505682758	GWDWTVVPMKYESG-GFCCVEGCSA-N	401.492	-0.059	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)C(=O)N[C@H]3CCN(CC(F)(F)F)C3=O)CC2)nc1	554404303	UXWUDUSPRDDACN-ZDUSSCGKSA-N	424.383	-0.119	30	20	HBED	
CN(C)S(=O)(=O)N(CC#N)CC(=O)NCc1ccc(C(=O)N2CCOCC2)cc1	554947657	CUIDALOFGDVEEG-UHFFFAOYSA-N	423.495	-0.593	30	20	HBED	
CN1CCN(S(=O)(=O)c2cccc(NC(=O)C(=O)NCC3(C#N)CC3)c2)CC1	578201941	LGJAGTGZLZYDGM-UHFFFAOYSA-N	405.480	-0.019	30	20	HBED	
C#Cc1cccc(NC(=O)CNC(=O)NCCN2CCN(S(C)(=O)=O)CC2)c1	749356443	NJFVYZNAMMBONO-UHFFFAOYSA-N	407.496	-0.517	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@H](C)C(=O)N2CCN(c3ccccn3)CC2)CC1	761028816	KJKBJUJMGMWRNR-QGZVFWFLSA-N	420.539	-0.796	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)C(=O)Nc1cc(S(N)(=O)=O)cc(C)c1C	783349881	DBYYVNGDJJPWTK-UHFFFAOYSA-N	403.482	-0.394	30	20	HBED	
CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccccn2)c(=O)n1CCOC	916200992	YWFPKKVNVKEWFT-UHFFFAOYSA-N	416.503	-0.003	30	20	HBED	
C=C[C@@H]1OCCC[C@H]1C(=O)N1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)c1cn(CC(N)=O)nn1	997362222	DZEJQOSLRZHECX-KLUNEYRZSA-N	402.455	-0.394	30	20	HBED	
CC(C)(C)OC(=O)N1CCO[C@H](C(=O)[C@@H](C#N)C(=O)N2CCS(=O)(=O)CC2)C1	1523873789	FGZAWFLHDFGFFJ-OLZOCXBDSA-N	415.468	-0.412	30	20	HBED	
N#C[C@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2CC2CCS(=O)(=O)CC2)CCO1	1698494270	UKEBHXALIPOADT-UONOGXRCSA-N	408.484	-0.217	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1C[C@]1(O)CCN(C)C1	1750966107	CFPNZFCFDCEJCD-UZLBHIALSA-N	416.530	-0.341	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CC[C@@]2(C1)CN(C(=O)[C@H](C)ON=C(C)C)CCO2	1779318922	NAXNRPLQMBCYLR-URLQWDBASA-N	412.487	-0.232	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1cnn(C)c1)C2	1792491393	SQNNNLFXGOBBTI-DFVPARBNSA-N	401.467	-0.589	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@H]1CNc2ccccc2O1	1797679564	WGTSISVGNWYJBW-FQEHYLHMSA-N	413.430	-0.073	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=C1\C(=O)Nc3ccccc31)C2	1800777095	BEVNAMWFQWYLCD-QUISUQBBSA-N	409.398	-0.300	30	20	HBED	
C[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)[C@@H]1SC(=N)NC1=O)C2	1800986173	YNJXSOKTGLOHFR-UQPICLANSA-N	400.526	-0.303	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@H]1c1cc(NC(=O)C[C@@H]2NC(=O)NC2=O)n[nH]1	1815772165	JGXSMGYICZDXHY-QWRGUYRKSA-N	402.367	-0.912	30	20	HBED	
CC[C@@H](NC(C)=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1829859431	FSXWYEBEPZACDZ-OXQOHEQNSA-N	417.466	-0.129	30	20	HBED	
COc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cc1F	1830151998	XZRUPWPKXAFVSO-HXUWFJFHSA-N	420.393	-0.008	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(=O)cco3)C2)C1	1831391967	YKWPEKBMEZRCJY-YWZLYKJASA-N	404.419	-0.252	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ncn(C)n3)CCO2)C1	1833883432	VBQHKLMIGLSMAU-KDOFPFPSSA-N	408.459	-0.314	30	20	HBED	
CNc1nsnc1C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835339283	KINRACBXLZRWTE-QGZVFWFLSA-N	406.468	-0.046	30	20	HBED	
NC[C@@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)c1ccccc1	1835823607	VXOVJZPIPVZQIB-DYESRHJHSA-N	415.446	-0.727	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(O)no3)CCO2)C1	1838102378	JQXGJEZXQNZBLJ-IBGZPJMESA-N	421.454	-0.268	30	20	HBED	
CN(C)C(=O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cccc(C#N)c1)CCO2	1838905946	HXRLLBHMUNEHSY-FQEVSTJZSA-N	400.435	-0.284	30	20	HBED	
CC(=O)NCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc(CC#N)cc1)CCO2	1839363582	LNHHMXLSJXRJCK-OAQYLSRUSA-N	414.462	-0.041	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@@]2(COCCN(C(=O)C[C@H](NC)C(=O)O)C2)C1	1839887748	ORRATHUYVJQLCL-SUMWQHHRSA-N	419.425	-0.283	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCS(C)(=O)=O)CCO2	1840551045	HZGOLKZMUMJUEW-SFHVURJKSA-N	400.497	-0.319	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NCCC(=O)N2CCN(c3ccccc3)CC2)CCO1	409592793	SNMNFSIWRNNFPV-KRWDZBQOSA-N	407.496	-0.216	30	20	HBED	
COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2CC[C@H]1N2C(=O)C(=O)Nc1cc(C)nn1CCC#N	525907651	YRHXXACYGPBMJG-UXOAXIEHSA-N	417.422	-0.005	30	20	HBED	
CNC(=O)[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CCO1	541975183	BAWIGQHIVZGPFY-KRWDZBQOSA-N	420.491	-0.068	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1C[C@H](C)S(=O)(=O)[C@@H](C)C1	555056392	FAQNVNBJPNQOSR-STQMWFEESA-N	416.463	0.420	30	20	HBED	
COC(=O)[C@H]1CN(C(=O)C(=O)NCCCc2[nH]nc(N)c2C#N)c2ccccc2O1	604130718	ABVBUOWRAFTXKM-OAHLLOKOSA-N	412.406	-0.120	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1	728534506	NRGNPQJMRYRCQS-UHFFFAOYSA-N	413.390	-0.916	30	20	HBED	
CN(C[C@H](O)CN1CCOCC1)C(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	751432378	VUGLBIDQVTXWBD-AWEZNQCLSA-N	410.496	-0.733	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@H](C)C(=O)N2CCC[C@@H](C(=O)OCC)C2)CC1	761033717	ZJZTVPSEZCBOBO-HZPDHXFCSA-N	414.528	-0.738	30	20	HBED	
CCS(=O)(=O)CCNC(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	804548247	GYKJWBCGHUXTMZ-HNNXBMFYSA-N	406.464	-0.674	30	20	HBED	
CC(C)(C)OC(=O)N1CCN([C@@H]2CCCN(C(=O)NCC(=O)NCC#N)C2)C(=O)C1	807552112	NJGXNBBZOVWZGT-CQSZACIVSA-N	422.486	-0.121	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CNS(=O)(=O)c2cccc(F)c2)CC1	810352396	POYPJQIYDZEWDP-UHFFFAOYSA-N	410.471	-0.612	30	20	HBED	
Cc1oc(NC(=O)[C@H](C)N2CCN([C@H]3CS(=O)(=O)C[C@H]3O)CC2)c(C#N)c1C	1116428898	ZSYOIVKXNGFLLJ-VBNZEHGJSA-N	410.496	-0.129	30	20	HBED	
N#Cc1ccc([C@@H](C(N)=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1	1319382990	CQADKERCJFOXMR-AEFFLSMTSA-N	419.507	-0.994	30	20	HBED	
CS(=O)(=O)N1CCC[C@@H]1Cn1c(-c2cnccn2)nnc1N1CCO[C@H](C#N)C1	1750208154	ISBXPSDMIOFITJ-ZIAGYGMSSA-N	418.483	-0.112	30	20	HBED	
C=CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](O)NC(=O)OCC)C[C@@H]21	1784504539	RMUQOHGWEFLRRA-WNZSCWOMSA-N	413.471	-0.378	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3ccnn3)C[C@@H]21	1788658864	ZSODKMAQNUBKMV-JIRSCMLNSA-N	420.470	-0.213	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)NC[C@@H]3OC[C@@H]4CCN(C(=O)[C@@H](N)CN)C[C@@H]43)c2c1	1790327019	JFHHSQXPDXULDO-QEWYBTABSA-N	411.466	-0.686	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797742235	MRENMAINQMGPKO-TXDLEPFGSA-N	422.530	-0.245	30	20	HBED	
COc1cc(C#N)cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CS(C)(=O)=O)C3)c1	1798574117	PHSBFGGYKCFGFA-JLVBRIDZSA-N	421.475	-0.185	30	20	HBED	
CC(=O)NCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1800540148	BXDKNKOOVJCKNA-QTTMVTCUSA-N	410.471	-0.369	30	20	HBED	
C=CCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C	1802152169	SPXOVVDJGWSNCI-LOUJCGABSA-N	424.498	-0.079	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCC(OC2CCN(C(=O)[C@@H](N)CN)CC2)CC1	1837868900	PNCJARUDMWINSQ-KRWDZBQOSA-N	408.547	-0.447	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)CCSC(=N)N)C3)C2)c1	1838734822	MEDKZKPCZQXCOK-SFHVURJKSA-N	420.495	-0.027	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)N1CCN(C)CC1)CCO2	1839105554	YZMXFKPWQRPAIC-GHTZIAJQSA-N	406.527	-0.508	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)COCCO)CCO2	1839191924	KFUCYDHFVUWCDM-LJQANCHMSA-N	400.472	-0.566	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2CCOC[C@@]3(CN(C(=O)COCCO)CCO3)C2)c1	1839196072	FWPXXAIEHUQWQO-OAQYLSRUSA-N	417.462	-0.054	30	20	HBED	
C[C@H](O)C(=O)N1CCOC[C@]2(CN(C(=O)c3n[nH]c4ccc(C#N)cc34)CCO2)C1	1839489297	QGCJRPQSVBJYFX-RNODOKPDSA-N	413.434	-0.115	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)[C@H](C)[C@@H]2SC(=N)NC2=O)C1	1843401997	LTOLPPOEEYMUNE-AZBKETATSA-N	419.507	-0.149	30	20	HBED	
COc1ccc(C#N)cc1NC(=O)C(=O)N1CCN(C(=O)C(=O)N2CCCC2)CC1	50167259	JONZYQGFSCZFBB-UHFFFAOYSA-N	413.434	-0.201	30	20	HBED	
CC(C)NS(=O)(=O)NCCNC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	428431590	UXXVEYCJMFDYLZ-UHFFFAOYSA-N	417.513	-0.559	30	20	HBED	
COCCNC(=O)CN1CCN(C(=O)C(=O)Nc2cc(C#N)cn2C(C)(C)C)CC1	434932267	QRDLBAHQMFWNBG-UHFFFAOYSA-N	418.498	-0.040	30	20	HBED	
C=CCN1CC[C@H](N(C)CC(=O)N2CCN(c3ncnc4c3cnn4C)CC2)C1=O	500002974	UKHNCXQPPHEOFK-INIZCTEOSA-N	412.498	-0.269	30	20	HBED	
CN1CCN(C)[C@@H](CNC(=O)C(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)C1	558218910	RFSFYNZJNYMOQA-ZWKOTPCHSA-N	412.494	-0.468	30	20	HBED	
CN(C)C(=O)CN1CCN(C(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)CC1	589410382	CKGARCGTSZDEPL-UHFFFAOYSA-N	410.438	-0.690	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)CC1	728589917	MXIPLBVOULYZPQ-UHFFFAOYSA-N	407.496	-0.694	30	20	HBED	
N#CCNC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)N(C[C@H]1CCCO1)C2=O	731242820	PCUZDTMAQIJXMR-GFCCVEGCSA-N	407.404	-0.193	30	20	HBED	
Cn1ccc(N2CCC[C@H](NC(=O)C/N=C3/NS(=O)(=O)c4ccccc43)C2=O)n1	742020087	OEGJVTVOBSNBIX-ZDUSSCGKSA-N	416.463	-0.230	30	20	HBED	
N#CCn1cc(NC(=O)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cn1	746363084	LBRXYUDXUXIDFZ-UHFFFAOYSA-N	402.436	-0.122	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CCC(=O)N2CCN(c3ccccn3)CC2)CC1	761023376	HAVQLYVYMKIQKV-UHFFFAOYSA-N	420.539	-0.795	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccc(C)cn2)c1=O	761836841	SCJIRIUMRCVUFI-UHFFFAOYSA-N	414.487	-0.379	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C	783546971	UEMHJQANMDDURE-UHFFFAOYSA-N	405.498	-0.623	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)[C@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1	783616593	LSJGXDLMNWRIGR-LBPRGKRZSA-N	415.493	-0.596	30	20	HBED	
C[C@@H]1C(=O)NCCN1C(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1	784007344	CEWNLRAXFRLAIR-DMJQWXIHSA-N	421.479	-0.215	30	20	HBED	
C[C@@H](C(=O)NC1(C#N)CCC1)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	787263828	XJJDHXPOCQRBPW-KBPBESRZSA-N	418.541	-0.928	30	20	HBED	
C=CCN1CC[C@H](OC(=O)CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)C1=O	798582074	LMTCDUUFBDURRT-HNNXBMFYSA-N	409.464	-0.003	30	20	HBED	
CC(=O)N1CCN(c2ccc(CNS(=O)(=O)N3CCO[C@@H](C#N)C3)cc2)CC1	800122672	AJBZDVMZEQJOPF-SFHVURJKSA-N	407.496	-0.086	30	20	HBED	
CCOC(=O)CON=C(C(=O)N[C@@H]1CCC[C@@H]1CNS(C)(=O)=O)c1cc[nH]n1	800665706	MEMKYMVIJROKHL-VXGBXAGGSA-N	415.472	-0.472	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CN2CCc3cc(OC)c(OC)cc3C2)CC1	816618900	LUCZZRIDWYHZDO-UHFFFAOYSA-N	414.506	-0.045	30	20	HBED	
NC(=O)CN1CCCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CC1	920450637	WFJGLQAGQFXJMG-UHFFFAOYSA-N	407.496	-0.475	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCS(=O)(=O)C[C@@H]2C(=O)OC)cc1	1262649130	YPODGOGMUFQQIL-CQSZACIVSA-N	414.461	-0.990	30	20	HBED	
N#C[C@H]1CN(c2nnc(Cc3ccncc3)n2C[C@]2(O)CCS(=O)(=O)C2)CCO1	1771537499	PEEBCYQYXWTNNR-MAUKXSAKSA-N	418.479	-0.458	30	20	HBED	
O=C(/C=N/N1CCCCC1)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@@H]1C[C@H](O)CN1)C2	1779366146	RVYNGCPQLCBJAG-MBEKRDFWSA-N	421.542	-0.305	30	20	HBED	
C[C@@H](S)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@H](O)N1CCOCC1)C2	1782182248	MOFMTVOHHIDJTP-AHEZYBDSSA-N	401.529	-0.531	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1cncn1-c1ccncc1)CCO2	1783558200	UIKKPLYDIFQQIB-HXUWFJFHSA-N	409.402	-0.201	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)CS(C)(=O)=O)[C@H]2C1	1784516723	GBMHCIFLYGOBMI-QEOTZNIISA-N	414.524	-0.315	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CS(=O)(=O)CC)C[C@@H]21	1788569912	DRCIKFHAQHADIE-YHUYYLMFSA-N	416.540	-0.026	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN(C)C(=O)C(=O)O)[C@H]2C1	1790633374	PEFKEVJBUKBINT-ABHRYQDASA-N	415.512	-0.537	30	20	HBED	
COCCOCCOCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(C#N)CC1	1795413031	YOEBEVCUNPQNMT-ALXJQNPVSA-N	409.483	-0.051	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnn2ccncc12	1797058708	LLQTYKZOSQKLES-GXDSFMDGSA-N	424.461	-0.209	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](COC)NC(C)=O	1797967522	GFNSYBJHTCUTMS-QEOTZNIISA-N	411.499	-0.700	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1ccncc1=O	1800198794	XUSIWDOCOVDEMT-KRXQYRFLSA-N	404.467	-0.594	30	20	HBED	
COc1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)c(C#N)c1	1800779000	ZQFJULXBMXGMCU-VPTLXERWSA-N	411.414	-0.213	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@@](C)(O)CC(=O)O	1801004681	KYGGIWHYWITNGH-HXFPYSNGSA-N	424.498	-0.526	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@]2(C1)CN(C(=O)C1CC(O)C1)CCO2	1830584191	GHTVQMNXCSOLBA-HMGPTPHWSA-N	408.499	-0.315	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)NC(C)=O)C2)C1	1831413214	QLFLIQHPUGWBKO-JXFKEZNVSA-N	411.499	-0.050	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C)n(C)n3)CCO2)C1	1834115605	WSRZUEAHHHTDAU-UZLBHIALSA-N	404.467	-0.163	30	20	HBED	
Cn1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)n1	1837441035	NQQUFPCASSJGES-TTYLXTBDSA-N	418.498	-0.038	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838733193	SFVKCJIEUUCLKN-MGPUTAFESA-N	400.435	-0.005	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)COc3cccnn3)CCO2)C1	1840408360	TYCDZLZCLZJAHW-JXFKEZNVSA-N	418.450	-0.650	30	20	HBED	
O=C1NC(=O)[C@H](CC(=O)N2CC3(CCCN3C(=O)C#CC3(O)CCCCC3)C2)N1	1844281947	KRTAHHKKEUBWNB-AWEZNQCLSA-N	402.451	-0.514	30	20	HBED	
CS(=O)(=O)N1CCN(CCNC(=O)N2CCN(c3cc(C#N)ccn3)CC2)CC1	116405707	SZNARXTWYPZINE-UHFFFAOYSA-N	421.527	-0.638	30	20	HBED	
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1	430539921	MHGHKQZYXSUDAS-WMZOPIPTSA-N	408.499	-0.913	30	20	HBED	
COc1c(CNC(=O)C(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)c(C)nn1C	480125574	OUMRDZLRRRGWTP-UHFFFAOYSA-N	414.470	-0.384	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC[C@H](n3cc(C(=O)OC)nn3)C2)C1=O	546560644	XOOLIYASIYXBQR-NSHDSACASA-N	404.383	-0.795	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@H](C)c2cccc(S(N)(=O)=O)c2)C1=O	555734376	JSUMSWGXMRRDAM-DOMZBBRYSA-N	408.480	-0.244	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N(C)[C@H]1CCN(S(C)(=O)=O)C1	561064613	MZRVCUZPTKHTDW-OCCSQVGLSA-N	414.509	-0.283	30	20	HBED	
CNC(=O)[C@H]1CN(C(=O)C(=O)N[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)CCO1	564067129	MJZVNSUYWOIPIF-JKSUJKDBSA-N	413.434	-0.857	30	20	HBED	
COC(=O)C(C)(C)N1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	570490897	JOJAGYMBYRZMMK-UHFFFAOYSA-N	408.480	-0.068	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)N[C@@H]1CCCN(c2cnn(C)c2)C1	584428966	CHXNVMUGOKWLQN-CYBMUJFWSA-N	413.486	-0.227	30	20	HBED	
CN(C)c1nccc(CNC(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)n1	588868326	DRNQXCDYSRDZEY-QGZVFWFLSA-N	421.461	-0.052	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)NC(=O)NCc2ccccc2)C1=O	726042995	QHRHJPQRBLWCBM-UHFFFAOYSA-N	402.363	-0.468	30	20	HBED	
CS(=O)(=O)c1ccc(C(N)=NOCC(=O)N2CCN(C(=O)C3CC3)CC2)cc1	729676052	ZYWHFNUXRXAKFI-UHFFFAOYSA-N	408.480	-0.192	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)N[C@H](C)COC)c1	753654345	JGWZHUBBASLKAA-GFCCVEGCSA-N	411.436	-0.384	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NCCN1CCN(C(=O)OC(C)(C)C)CC1)[C@H]1CCCO1	790309914	OZGDROJCQISCMY-JKSUJKDBSA-N	408.499	-0.048	30	20	HBED	
N#C[C@H](C(=O)[C@@H]1CCCN(C(=O)c2ccncc2)C1)C(=O)N1CCS(=O)(=O)CC1	1122406243	HQNGHZUUPOLZLI-HZPDHXFCSA-N	418.475	-0.100	30	20	HBED	
C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2ccc(C#N)cc2)C1)C(=O)N1CCS(=O)(=O)CC1	1327237220	DRYDJRKDIPIGNG-UKRRQHHQSA-N	418.475	-0.327	30	20	HBED	
CC(C)(C#N)CS(=O)(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	1561145917	UQESLUUGVLFWBE-LBPRGKRZSA-N	413.543	-1.000	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CCO[C@@]2(CCN(C(=O)COCCO)C2)C1	1781320930	UYDUYAAEIZPLCR-HXUWFJFHSA-N	403.435	-0.224	30	20	HBED	
N#CC1(C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)CC[C@@H](N)C(N)=O)C3)CCC1	1783124797	NYHUKAQQCXQHHY-STXHMFSFSA-N	405.499	-0.213	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CC[C@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1784368665	DNPCTHQNNQUYJQ-UZLBHIALSA-N	416.482	-0.163	30	20	HBED	
C=CCSCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](O)NC(=O)OCC)C[C@@H]21	1785017050	YBEYARYPYOANNM-YXWQFLTLSA-N	415.512	-0.050	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CC[C@H](N)C(N)=O)C[C@@H]21	1789955276	HPSJDGJXRSJWRC-QXKUPLGCSA-N	411.503	-0.640	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCn1ccnn1)C2	1797743016	NJGSDGMZEINOFY-WIDXJYJSSA-N	403.487	-0.271	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1O)C2	1800452774	ZOHHNCKLGFLHMW-RIUYPTKQSA-N	421.494	-0.173	30	20	HBED	
CS(=O)(=O)c1cccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)c1	1800775055	YTJUXMNDQMSEBC-ZSBFGKGUSA-N	420.443	-0.619	30	20	HBED	
COc1cccc(OC)c1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800777795	CGKJCNUNTKSLRP-DBWKPXFBSA-N	402.403	-0.005	30	20	HBED	
Nc1n[nH]c(CCC(=O)NC[C@@H]2CCN(C(=O)C#CC(=O)O)[C@@H]2c2cccnc2)n1	1810157074	NAXHBQIJGBNQLD-SCLBCKFNSA-N	411.422	-0.492	30	20	HBED	
NC[C@H](N)C(=O)N1CC[C@@H](CNC(=O)/C=N/N2CCCCC2)[C@H]1c1cccnc1	1810284470	OUKAJFYCBAEJFW-ZWIMSNSJSA-N	401.515	-0.155	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CS(C)(=O)=O)C2)C1	1831424482	KFMGTKRJAQKTBF-PBHICJAKSA-N	404.485	-0.922	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)C[C@H](NC)C(=O)O)CC2)CC1	1834740386	JDKOBJOWSMFDFO-QAPCUYQASA-N	422.526	-0.341	30	20	HBED	
N#CCc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)COCCO)CCO3)C2)cc1	1839196394	SCNSJDPMCXPFBO-NRFANRHFSA-N	417.462	-0.168	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CS(C)(=O)=O)C2)C1	1839223650	CAFAOJADAAABLM-PBHICJAKSA-N	419.500	-0.712	30	20	HBED	
COc1ccccc1C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840042993	AVGXGYHVQAJPPL-FQEVSTJZSA-N	402.403	-0.147	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H]3CCNC(=O)C3)CCO2)C1	1840227593	WCPUWDZHRXHOKK-GUXCAODWSA-N	407.467	-0.993	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)CCN4CCOC4=O)C3)C2)CCC1	1840814023	KLDCHKDXMNWZBC-FQEVSTJZSA-N	420.466	-0.021	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N(C)C[C@@H](C)C#N)CCN1S(=O)(=O)N(C)C[C@@H](C)C#N	410160996	HGYRVWLJESKFCU-KKUMJFAQSA-N	420.561	-0.335	30	20	HBED	
CNS(=O)(=O)CCNC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	440162883	KHIHMRPMSGXDKP-UHFFFAOYSA-N	414.509	-0.376	30	20	HBED	
C=CCN(CC(=O)N(CCOC)[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	495055897	ARBFCVJHICSAEW-GJZGRUSLSA-N	408.542	-0.676	30	20	HBED	
C=CCN(C(=O)Cn1cc(Br)c(O)nc1=O)[C@H]1CCS(=O)(=O)C1	516699015	OVUAXLPUEQNOSZ-VIFPVBQESA-N	406.258	-0.087	30	20	HBED	
C[C@@H]1CN(C(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)C[C@@H](C(N)=O)O1	542075138	WBCNSUNVUITTCW-YGRLFVJLSA-N	400.370	-0.077	30	20	HBED	
C=C(C)CN1CCC(NC(=O)C(=O)N2CCN(c3nccn(C)c3=O)CC2)CC1	577546696	ZNUJRVOHVICSBM-UHFFFAOYSA-N	402.499	-0.414	30	20	HBED	
COc1cc(CNC(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)ccc1C#N	589626397	FWMZLBTXTYYDDW-UHFFFAOYSA-N	415.450	-0.221	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CCc2c(C)c3c(C)nn(C)c3[nH]c2=O)CC1	728533242	DZMREJPNIUTVQZ-UHFFFAOYSA-N	412.494	-0.295	30	20	HBED	
Cn1c(N)c(C=NNc2ccc(S(=O)(=O)N3CCCC3)cn2)c(=O)n(C)c1=O	749809158	BHBZQYHMFDTZKF-UHFFFAOYSA-N	407.456	-0.708	30	20	HBED	
Cn1cc(S(=O)(=O)NN=C2CCN(C(=O)CC(C)(C)C)CC2)c(=O)n(C)c1=O	771897797	RPYBUCUWGOTKAM-UHFFFAOYSA-N	413.500	-0.223	30	20	HBED	
CC[C@@H](C)C(=O)C(C#N)=c1sc(=Cc2cnn(CC(F)F)c2)c(=O)n1CC(N)=O	814250686	WALJODGMFMZUCO-SNVBAGLBSA-N	423.445	-0.025	30	20	HBED	
Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCN/C(O)=C3\N=CC=CC3=O)ccc21	1116023775	SGCAMDZHGMCQPO-FOCLMDBBSA-N	405.436	-0.318	30	20	HBED	
CN(C)C(=O)NCC(=O)N1CCO[C@@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1779062211	ITAXUSHIZCDLBZ-OAQYLSRUSA-N	420.510	-0.214	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cccc(=O)n1O)C2	1782010759	KJRISMUIFGMJTK-AUUYWEPGSA-N	403.391	-0.699	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H](C)S)C1	1782183725	CFYCSBQHPCYMSG-MJXUCMMTSA-N	401.529	-0.030	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](CC)NC(N)=O)[C@H]2C1	1787409167	SVRORWRSOYKMKD-VGWMRTNUSA-N	424.498	-0.078	30	20	HBED	
CS(=O)(=O)CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1ccc(F)c(C#N)c1)C2	1795360957	YPEMHKHSGQEZRR-CCWDJLKJSA-N	423.466	-0.126	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CNC(=O)C1)C2	1797816574	LPKOXKJHHUQCMG-AMOODXIMSA-N	408.455	-0.759	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CCCN(C)C1	1799112916	YBOHQPLMYUDBEN-VFLPZUTDSA-N	404.511	-0.224	30	20	HBED	
O=C(CN1C(=O)C=CC1=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2	1801120218	JZICEMGFKQTYRT-SCPACGMYSA-N	414.418	-0.787	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812873121	JIDGOYOKVQKWSU-QIIPPGSGSA-N	421.475	-0.144	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCOC3=O)C2)C1	1831420062	RANYIUFPFVLQGD-KXBFYZLASA-N	411.455	-0.514	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCNC3=N)C2)C1	1831486719	FONBRQXUCHCTBU-MAUKXSAKSA-N	413.544	-0.763	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc3n(n1)CCNC3=O)CCO2	1834564579	CSSRVQLPXCMMOX-FQEVSTJZSA-N	415.450	-0.890	30	20	HBED	
C=C(C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCOCC3)CCO2)C1)C(F)(F)F	1835397580	SOGUCMRVUQHMNC-KRWDZBQOSA-N	421.416	-0.107	30	20	HBED	
Cn1cc(C(=O)N2CCOC[C@@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)cn1	1837441031	NMGLWQIMENAGBM-XLKWYTADSA-N	418.498	-0.038	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnn(C)c3)C2)C1	1839174124	HHDATSOPKRNFRY-FQEVSTJZSA-N	420.466	-0.001	30	20	HBED	
COc1cccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1F	1840044871	DBAOQZTZSJGOBR-HXUWFJFHSA-N	420.393	-0.008	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CC2(CCCN2C(=O)/C=N/O[C@H]2CCCCO2)C1	1844301176	XWQXXLZPNJXVDN-KVQWEKGRSA-N	412.443	-0.217	30	20	HBED	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	25028676	DHXBKLYTWYXERK-AWEZNQCLSA-N	408.436	-0.931	30	20	HBED	
Cn1c(N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c(C#N)c(=O)n(C)c1=O	28743247	YCOZOMLPICQJIV-UHFFFAOYSA-N	413.463	-0.653	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCN([C@H]3CCN(c4ccccc4)C3=O)CC2)CCO1	410141567	HAPRYGTURKTXPP-ROUUACIJSA-N	419.507	-0.121	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)N1CCN(Cc2nc(COC)no2)CC1	410411986	XLYBVARZJKJTID-UHFFFAOYSA-N	402.477	-0.560	30	20	HBED	
CO[C@H](C)c1noc(CN2CCCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)n1	426891751	ZWUPGZHDAVLGBX-GFCCVEGCSA-N	403.443	-0.242	30	20	HBED	
CN(C)C(=O)CN1CCN(C(=O)CN2C[C@H](C#N)[C@@]3(C2)C(=O)Nc2ccccc23)CC1	513676631	IENBKQZUPXVNCO-KSFYIVLOSA-N	424.505	-0.436	30	20	HBED	
C[C@H]1CN(C(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)CCS1(=O)=O	547320888	WPURVDVRZIZUKV-NSHDSACASA-N	405.411	0.467	30	20	HBED	
COCCN1CCC[C@@H]1CNC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1	553275489	JBKFFZTYSSOMGM-MRXNPFEDSA-N	417.514	-0.524	30	20	HBED	
CS(=O)(=O)NC[C@@H]1CCC[C@H]1NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	580020384	NOMXWEUWNHDERJ-DZGCQCFKSA-N	414.509	-0.329	30	20	HBED	
CC(C)NS(=O)(=O)[C@@H]1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1	580370375	GHISPRPPDVBNFA-OAHLLOKOSA-N	414.509	-0.235	30	20	HBED	
CN(CC(=O)N1CCOCC1)C(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21	726278521	IZEIZGFEKFAMRY-UHFFFAOYSA-N	408.480	-0.178	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)CC1	729281461	BRSYCXOUWROAEP-IIBYNOLFSA-N	417.510	-0.229	30	20	HBED	
N#Cc1ccc(NCCNC(=O)C(=O)NCCCN2CCC[C@@H](C(N)=O)C2)nc1	804067678	JHFGPSFCQQPWTR-OAHLLOKOSA-N	401.471	-0.815	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)C(=O)NC[C@H]3COC4(CCOCC4)O3)CC2)nc1	806713149	MMTWAADLLKYZTQ-INIZCTEOSA-N	415.450	-0.360	30	20	HBED	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NN=C3C(=O)NC(=O)NC3=O)nc2)C1	814215518	QWVRXXHVCYQQNB-NXEZZACHSA-N	408.440	-0.118	30	20	HBED	
C#CCNC(=O)Cn1c(CN2CCOCC2)nc2cc(OC)c(OC)cc2c1=O	914687071	FKPGGRLSIYAECS-UHFFFAOYSA-N	400.435	-0.005	30	20	HBED	
CC(C)(C)OC(=O)N1CC(N2CCN(S(=O)(=O)N3CCO[C@@H](C#N)C3)CC2)C1	1309948637	QANNSIQNWTUYBC-HNNXBMFYSA-N	415.516	-0.308	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N(C)N1CCS(=O)(=O)CC1	1558360956	OXGORMITTDPPER-GFCCVEGCSA-N	400.482	-0.671	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N1CCO[C@]2(CCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1780337336	AHZCCALYEQOSFL-RBUKOAKNSA-N	404.423	-0.054	30	20	HBED	
N#Cc1cc(CC(=O)N2CC[C@@]3(CN(C(=O)CNC(N)=O)CCO3)C2)ccc1F	1781301780	DYPAUPWQYDVHCU-IBGZPJMESA-N	403.414	-0.262	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(CCN(C(=O)[C@@H]4CCCS4(=O)=O)C3)C2)c1	1782958616	GTDLLYPPPAEJNV-YJBOKZPZSA-N	406.464	-0.093	30	20	HBED	
C[C@H](C(=O)N1CC[C@]2(CN(C(=O)/C=N/O[C@H]3CCCCO3)CCO2)C1)n1cnnn1	1784597919	GQWIMGVSPZYXDJ-FEQJPLNASA-N	421.458	-0.407	30	20	HBED	
COC(=O)NCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(C)(C)NCCC#N)[C@H]2C1	1786859748	FSMIJNMWBVJDMN-KKUMJFAQSA-N	409.487	-0.396	30	20	HBED	
C=CCC(F)(F)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN(CCO)CCO)C[C@@H]21	1790879685	SQELRCZOLCARQK-JYJNAYRXSA-N	419.469	-0.536	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CCc2ccccc2[C@H]1O	1793038676	YRMCMMQJICRSDC-ALBMSPKDSA-N	412.442	-0.040	30	20	HBED	
Cc1nnc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C(C)(C)NCCC#N)C3)o1	1795788089	BMEGAERCLVAHJI-XOIINTDNSA-N	404.471	-0.208	30	20	HBED	
C=CCC(F)(F)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(=O)n2[nH]nnc2n1	1796110690	JFDQSANCUZJUJH-DDFAGTSDSA-N	423.380	-0.773	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnc(O)nc1O)C2	1797742199	JROMCFVPPMCGEV-MVQUXVFWSA-N	418.454	-0.437	30	20	HBED	
O=C(O)C#CC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)[C@H]1CCc3nc(O)nc(O)c3C1)C2	1801987381	ZWMNYIWQFORTNU-RVMXOQNASA-N	414.418	-0.281	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@@H](CNC(=O)Cn2cnnn2)[C@@H]1c1cccnc1	1807610610	VXCSAYIVAITPOY-MARJLNQVSA-N	424.465	-0.368	30	20	HBED	
N#CCCC(=O)N1CC[C@@H](CNC(=O)CN(CCO)CCO)[C@H]1c1cccnc1	1812713367	KFYRBXBQTGFPCY-FXAWDEMLSA-N	403.483	-0.322	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N[C@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825666500	FWWBPUMBGHQZOO-RMLUDKJBSA-N	410.408	-0.792	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCS(C)(=O)=O)C2)C1	1830062997	GMHYVODALURXMS-QGZVFWFLSA-N	401.485	-0.573	30	20	HBED	
O=C(C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1)C1CC1	1830598830	CXBZWWXBNKEJSC-LLEXLLOWSA-N	423.466	-0.049	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CCNC(C)=O)C2)C1	1831413225	RBWIJOPURGLNQH-HXUWFJFHSA-N	411.499	-0.048	30	20	HBED	
C=CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)[C@@H](N)CCC(N)=O)CC2)CC1	1833474172	YIXGYWDHBSDMQF-QAPCUYQASA-N	423.558	-0.258	30	20	HBED	
COc1ccc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cc1	1835071470	KKYYEEXEUFFELZ-OAQYLSRUSA-N	416.430	-0.218	30	20	HBED	
CNC(=O)CC(=O)N1CCOC[C@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1	1837487154	XZKJLRLZCWIYAU-NRFANRHFSA-N	421.494	-0.723	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3c[nH]c(=O)cn3)CCO2)C1	1838634119	YLZKKFGJCMUISG-KUHUBIRLSA-N	406.439	-0.569	30	20	HBED	
O=C1C[C@@H](C(=O)N2CCO[C@@]3(COCCN(C(=O)C#Cc4ccccc4)C3)C2)CN1	1839867909	IRXIFOLOISHMLT-XMSQKQJNSA-N	411.458	-0.369	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CNC(=O)C3)C2)C1	1839890284	RJSZRYNUTFSKEO-GUYCJALGSA-N	401.410	-0.210	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCO[C@H](CN3C(=O)c4ccccc4C3=O)C2)CCO1	409514911	BWLOZUIPCZUSOC-KGLIPLIRSA-N	420.447	-0.547	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N(C)CCC#N)[C@H](C)CN1S(=O)(=O)N(C)CCC#N	441868936	GYPFFYFYKIMQBO-OKILXGFUSA-N	406.534	-0.438	30	20	HBED	
N#Cc1cc(F)c(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c(F)c1	444036812	YZCGDPSAXZHEOD-ZIAGYGMSSA-N	421.447	-0.387	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)[C@@H](C)N1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	465495547	BUCPMNSOOYYKBK-RZRDZNJRSA-N	424.461	-0.064	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1	481144350	OPLIOVYTEREWEN-GXTWGEPZSA-N	414.509	-0.235	30	20	HBED	
CCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)cc2)c(=O)n1CC(N)=O	524281049	DANYNDPABUIHOM-UHFFFAOYSA-N	414.487	-0.177	30	20	HBED	
C=CCN(CC(=O)N1CCc2cc(S(N)(=O)=O)ccc21)[C@H]1CCS(=O)(=O)C1	533388051	VMSJPQUWMIEFDG-AWEZNQCLSA-N	413.521	-0.102	30	20	HBED	
CCOC(=O)c1cnn(CC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)c1C#N	546092128	OCHSJURVVYUUFK-UHFFFAOYSA-N	402.411	-0.087	30	20	HBED	
Cn1cc([C@@H]2CN(CC#CCN3C[C@@H](CO)[C@H](c4cnn(C)c4)C3)C[C@H]2CO)cn1	560194668	IGGQHCSDMIYDIU-CMOCDZPBSA-N	412.538	-0.127	30	20	HBED	
C#CCOc1cccc(NC(=O)C(=O)NCCC(=O)N[C@@H]2CCS(=O)(=O)C2)c1	731124880	PKJIOFFBZGCSKJ-CQSZACIVSA-N	407.448	-0.553	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCN(CCN3CCOCC3)C2)cc1	734468177	OMNHGSAPVHEYBF-GOSISDBHSA-N	420.535	-0.266	30	20	HBED	
Cc1cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)ccc1-n1cncn1	771896602	DGPHAMYFTFWQCK-UHFFFAOYSA-N	403.424	-0.714	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@@H](NC(=O)NCC2CN(S(C)(=O)=O)C2)C1	779661146	SNWAPJSFDDDEAU-OLZOCXBDSA-N	401.489	-0.064	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)c1ccc(S(=O)(=O)CC(=O)N(C)C)cc1	783541969	LUTYPZSSHTUZTO-UHFFFAOYSA-N	402.494	-0.121	30	20	HBED	
C#CCNC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C(=O)OCC)o1	915249516	KFZSHKUKFYZUED-LBPRGKRZSA-N	412.420	-0.098	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cnn3c2C[C@H](CNC(C)=O)CC3)CC1	1343622831	XWXCRWOEEGSTQI-QGZVFWFLSA-N	414.510	-0.521	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CC[C@]2(C1)CN(C(=O)CN1CCOCC1)CCO2	1779016581	KOJNZVYWFCPGBH-LQOIVRHRSA-N	407.515	-0.380	30	20	HBED	
C[C@H](C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1)n1cnnn1	1779068810	HPQMSHGVZYGIMN-OXQOHEQNSA-N	416.482	-0.237	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@@]3(CCN(C(=O)[C@@H](O)N4CCOCC4)C3)C2)cc1	1779095798	RXBPJOCWAFITFY-TZIWHRDSSA-N	414.462	-0.348	30	20	HBED	
CC(C)(C)OC(=O)NCCC(=O)N1CC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1785338601	MPVKQDOQHDESHN-LJQANCHMSA-N	409.439	-0.181	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@]2(CN(C(=O)[C@@H](N)CN)CCO2)C1	1785574871	VCVASMNPXZRKAB-AVYPCKFXSA-N	423.514	-0.981	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCSCC1)C2	1792485930	JIYUVQCHHFORQS-FBMORMATSA-N	422.551	-0.517	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCC#N)C2	1797866224	VGOCLKGGIWQJNR-ZJOBFFGXSA-N	400.439	-0.512	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O)N(C)C(=O)OC(C)(C)C	1800778564	IHHVXAWUFRYYLP-VWPFQQQWSA-N	423.466	-0.081	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1CCN(C(=O)[C@@H](N)CN)[C@@H]1c1cccnc1	1807146620	ZXPUQVMDONLEKL-YESZJQIVSA-N	401.515	-0.345	30	20	HBED	
CN[C@H](CC(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1)C(=O)O	1807208156	BXMYDMOGXCGINZ-IYOUNJFTSA-N	402.407	-0.762	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1831608840	JZNIFIUYUVSWPM-BFUOFWGJSA-N	403.439	-0.532	30	20	HBED	
C#CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)CC[C@@H](N)C(N)=O)CC2)CC1	1833464538	IWNNNBSOEHBPSE-CRAIPNDOSA-N	421.542	-0.811	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccnc(C(=O)OCC)c3)C2)C1	1839808788	ATOGHIHHJSVXFS-HXUWFJFHSA-N	401.419	-0.039	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CS(=O)(=O)CC)C2)C1	1840166513	MUJPHIIPYIOKIU-SFHVURJKSA-N	400.497	-0.319	30	20	HBED	
N#CCc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)CNC(N)=O)CCO3)C2)cc1	1840921343	SDYKKEORPJIYTP-FQEVSTJZSA-N	415.450	-0.509	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)NCCCCNS(=O)(=O)N(C)C[C@H](C)C#N	409473951	HJCCCTWWZOUQLB-ZIAGYGMSSA-N	408.550	-0.382	30	20	HBED	
CC(C)NS(=O)(=O)NCCNC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1	428438845	OGRAXMVXDYDECZ-UHFFFAOYSA-N	402.498	-0.578	30	20	HBED	
C[C@H](CC#N)N(C)C(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	439329790	LQMUREPSLOKFNR-GFCCVEGCSA-N	407.452	-0.494	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC(S(N)(=O)=O)CC1	442951560	HPXKUBFDKBLQSH-NSHDSACASA-N	400.482	-0.495	30	20	HBED	
CN(C)S(=O)(=O)CCCS(=O)(=O)N1CCN(c2ccc(C#N)cn2)CC1	447787400	KGYJFSOMWXOXIZ-UHFFFAOYSA-N	401.514	-0.313	30	20	HBED	
N#Cc1ccc(N2CCC[C@H](NC(=O)C(=O)N3CC[C@H](S(N)(=O)=O)C3)C2=O)cc1	514967147	WOYHRQRFICEMRY-GJZGRUSLSA-N	419.463	-0.941	30	20	HBED	
C[C@](C#N)(NC(=O)CN1CCN(CC(=O)N[C@@](C)(C#N)C2CC2)C[C@@H](O)C1)C1CC1	535312394	COELKTYPRHJPMB-ZHPFXUNLSA-N	416.526	-0.418	30	20	HBED	
CN1CC[C@@](O)(CNC(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3Cl)n2)C1	545877957	AQJDZYINOOZVAP-GOSISDBHSA-N	402.842	0.519	30	20	HBED	
CCN(CCCNC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1)S(C)(=O)=O	551634736	BOIMXVGGDFYWRE-UHFFFAOYSA-N	422.511	-0.610	30	20	HBED	
CS(=O)(=O)NC[C@H]1CCC[C@H]1NC(=O)CNS(=O)(=O)c1cccc(C#N)c1	579061552	GLXBWFGXFIOIAQ-UKRRQHHQSA-N	414.509	-0.329	30	20	HBED	
COc1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CC(N)=O)c2=O)ccc1C	618462248	HQLNRYSCMWVIQP-UHFFFAOYSA-N	412.471	-0.506	30	20	HBED	
CS(=O)(=O)N1CCN(CC(=O)NS(=O)(=O)Cc2cccc(C#N)c2)CC1	778622082	OAQJGAALTHOUGJ-UHFFFAOYSA-N	400.482	-0.919	30	20	HBED	
Cn1cc(C#N)cc1C(=O)NCCS(=O)(=O)CCNC(=O)c1cc(C#N)cn1C	816522509	CASHYGVRWFGKJM-UHFFFAOYSA-N	416.463	-0.318	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)c1cc(S(N)(=O)=O)ccc1N1CCOCC1	1320024528	FSMKUJKVCHQWIS-UHFFFAOYSA-N	417.509	-0.499	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)[C@@H]3CCCN(S(N)(=O)=O)C3)C2=O)cc1	1626695558	ZALJCZHTBXMSBE-HZPDHXFCSA-N	405.480	-0.309	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](O)N3CCOCC3)C2)C1	1779086321	FVZLYBRLBVIORS-QILLFSRXSA-N	401.529	-0.579	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](O)N3CCOCC3)C2)C1	1779095502	HCPWWVHDPWBVDE-YOEHRIQHSA-N	403.426	-0.322	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CC[C@@]3(CN(C(=O)CNC(=N)N)CCO3)C2)c1	1780169128	NFWYQLTZSBGJPS-LJQANCHMSA-N	400.439	-0.507	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](C)N3CCN(C)CC3)C2)C1	1781097648	XQQZUUCGOWLWCZ-WFXMLNOXSA-N	406.527	-0.510	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cnn(C)c3)C[C@@H]21	1783530152	IDJIJKWHSBDEOA-BVZCXFIXSA-N	401.467	-0.128	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)Cn3cc(C)c(O)nc3=O)C2)C1	1785352541	ZTXKDTVPPPLZPB-QRWLVFNGSA-N	418.450	-0.874	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3ccc[n+]([O-])c3)[C@H]2C1	1785489700	KYHNTGKRZFGSGC-SKNOTLCPSA-N	414.462	-0.228	30	20	HBED	
O=C(COCCO)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@H]3CCCCO3)C[C@@H]21	1789916916	FGAXSQRITDILLZ-KAPUDUKMSA-N	413.471	-0.496	30	20	HBED	
N#Cc1cccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C[C@H]2NC(=O)NC2=O)c1	1793944162	MVIKQOFAFJSNGN-JYYAWHABSA-N	411.418	-0.640	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccnn3)CCO2)C1	1836210313	BHLNNOQRAFLIQT-MAUKXSAKSA-N	408.459	-0.465	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)CSC(=N)N)C3)C2)c1	1838734796	LIAPVWKQMDYQCZ-QGZVFWFLSA-N	406.468	-0.417	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cnnn3)C2)C1)C(F)(F)F	1839892513	QRGHDPQUAAFELL-CQSZACIVSA-N	404.349	-0.752	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1C[C@@]13C(=O)Nc1ccccc13)CCO2	1840017797	GIOLEPUMDGYRTQ-XGRCMKMKSA-N	409.442	-0.014	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cccnc3Cl)C2)C1	1840041012	KUWSCFZZQRXLIR-LJQANCHMSA-N	421.837	-0.178	30	20	HBED	
Cc1nc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)ccc1F	1840041165	VYGUTEHSVOTTSK-IBGZPJMESA-N	405.382	-0.313	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3Cc4ccccc4N3)C2)C1	1840044267	BCICGWOMYBXPLL-LAUBAEHRSA-N	413.430	-0.432	30	20	HBED	
N#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CNC(=O)C(F)(F)F)CCO2	1840202378	RNBAVILLUAJFKF-HNNXBMFYSA-N	406.361	-0.575	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CC2(CCCN2C(=O)CN2C(=O)CNC2=O)C1	1841847946	YYYZQVCELIKATB-UHFFFAOYSA-N	402.451	-0.560	30	20	HBED	
CCN(C[C@H](C)C#N)C(=O)CN1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1	52579424	ACUXVRRUEJICFD-BRWVUGGUSA-N	415.560	-0.034	30	20	HBED	
Cc1nsc(N2CCN(C(=O)CNS(=O)(=O)c3cn(C)cn3)CC2)c1C#N	461195921	RGYDFVFOHRTXFC-UHFFFAOYSA-N	409.497	-0.316	30	20	HBED	
CNC(=O)CN1CCC(NC(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)CC1	464829962	MXIMJHZNVQWZIO-CQSZACIVSA-N	400.487	-0.221	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)c3cnc4c(c3)c(=O)n(C)c(=O)n4C)CC2)c1C#N	471698471	QIPYRYCUEBLPNN-UHFFFAOYSA-N	422.449	-0.492	30	20	HBED	
C[C@H](CC#N)N(C)S(=O)(=O)N1CCC(NS(=O)(=O)NCC(F)(F)F)CC1	509266363	YVOAMWPAKYSICR-SNVBAGLBSA-N	421.467	-0.084	30	20	HBED	
COC(=O)[C@H]1[C@@H](C(=O)OC)[C@H]2CC[C@H]1N2C(=O)C(=O)Nc1cc(C)nn1CCC#N	525907649	YRHXXACYGPBMJG-GBOPCIDUSA-N	417.422	-0.005	30	20	HBED	
C=C(C)CN(CC)C(=O)[C@H](C)N1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	533378600	LKWDWZYMWUNRRP-DLBZAZTESA-N	414.572	-0.280	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@H]2CN(Cc3ccccc3)CC[C@H]2CO)C1=O	534918774	KQXHYPZOOFWNCJ-IRXDYDNUSA-N	414.462	-0.038	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C)c(F)c2)c(=O)n1CC(N)=O	609450614	NLCCAGIOHFRFMU-UHFFFAOYSA-N	418.450	-0.892	30	20	HBED	
O=C1C[C@H](N(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)C2CC2)C(=O)N1	726943582	SPUDJSBQTJVCNT-ZDUSSCGKSA-N	404.448	-0.089	30	20	HBED	
CCS(=O)(=O)NCCOC(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21	745497443	UMNPMWNPFOFEMB-NSHDSACASA-N	403.482	-0.014	30	20	HBED	
C#CCOCCC(=O)OCC(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1	756305678	XMNJIWNZTFFDJQ-UHFFFAOYSA-N	413.452	-0.293	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2sc(C)nc2C)c1=O	758076438	NGXOJOARIZXSGD-UHFFFAOYSA-N	414.512	-0.022	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCC(C)C)sc(=Cc2c[nH]c(C(=O)OC)c2)c1=O	758082749	HESYSGMAWICCCW-UHFFFAOYSA-N	412.471	-0.067	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCN(CC)CC2)sc(=Cc2c(C)cnn2C)c1=O	795197154	IBGWPTZKEUUGCH-UHFFFAOYSA-N	424.530	-0.748	30	20	HBED	
C#Cc1cccc(NC(=O)CN(C)C(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)c1	918329818	YFOBUWFPPZUTLP-UHFFFAOYSA-N	422.445	-0.098	30	20	HBED	
CCOC(=O)C1CCN(S(=O)(=O)NCCN/C(O)=C2/N=CC=CC2=O)CC1	1116079424	KXEZYCIPVOSVEZ-PFONDFGASA-N	400.457	-0.378	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1CC1([S@@](C)=O)CC1	1288869908	LODSRTDGPMNKAK-MBVPWRCZSA-N	416.529	-0.472	30	20	HBED	
N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2ccccn2)c(=O)n1Cc1ccon1	1323975195	UEHWJGFKVURJOM-UHFFFAOYSA-N	423.454	-0.297	30	20	HBED	
CCS(=O)(=O)NCCn1c(C)nnc1N1CCN(c2c(C#N)c(C)nn2C)CC1	1516846231	ILJPVPAVQACALU-UHFFFAOYSA-N	421.531	-0.234	30	20	HBED	
Cn1ncnc1C(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1779101691	TXRJNUNDXHKBTL-UWBSSBGWSA-N	406.443	-0.212	30	20	HBED	
NC(=O)NCC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)/C=N/N2CCCCC2)C1	1779365047	ILAZKNXHTMBYIA-NGZPXXNWSA-N	408.503	-0.360	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H]3CCC(=O)N3C)C2)C1	1781362403	PJGZCBDYIGIXFS-NLJNLOLJSA-N	404.467	-0.705	30	20	HBED	
CC(C)c1nc(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)no1	1785212805	UDRQCTAGKZRQLI-IHRRRGAJSA-N	404.423	-0.197	30	20	HBED	
CN[C@@H](CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](S)C(C)C)C[C@@H]21)C(=O)O	1786893726	MIGOSRPKNBVGIP-YGJAXBLXSA-N	401.529	-0.017	30	20	HBED	
CC[C@@H](NC(N)=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/N3CCCCC3)[C@H]2C1	1788601364	AIOMKZONLZGNKC-AOFIEGLGSA-N	422.530	-0.115	30	20	HBED	
CS(=O)(=O)c1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C2(C#N)CC2)C3)nc1	1794426011	HLKDADZJQAWMHZ-YWVIFJGQSA-N	418.475	-0.008	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cccn3)C2)C1	1829765261	POJJOKVDYFOMQL-FBQMEGEOSA-N	417.466	-0.802	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3c[nH]nc3C)C2)C1	1829769072	MLRBYPZIBBLSSF-BBIZLLLXSA-N	417.466	-0.353	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H]4CNC(=O)C4)C3)C2)cc1	1838953042	NVEUOCDYZHZMGW-UWJYYQICSA-N	412.446	-0.236	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1839877221	NQSINUQAVXEZOC-FOIQADDNSA-N	423.514	-0.751	30	20	HBED	
COc1ncc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1F	1840041051	MTNOCRDHZPHAOI-IBGZPJMESA-N	421.381	-0.613	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CCN1C(=O)C=CC1=O	1847258940	KGGSLBGBQIWFTK-CGXNLCPXSA-N	400.435	-0.638	30	20	HBED	
COCCO[C@H]1C[C@@H](CO)CN(C(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)C1	447463062	RWHKGNZFNBMJHO-HIFRSBDPSA-N	407.471	0.321	30	20	HBED	
COC(=O)[C@H](O)C1CCN(C(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)CC1	460685233	IRGBSLARGPVLQH-OAHLLOKOSA-N	412.406	-0.150	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)c(F)c1)C(=O)NC[C@H]1CCS(=O)(=O)C1	489217022	IAEKMFUNKKOPKI-WDEREUQCSA-N	403.457	-0.085	30	20	HBED	
COC(=O)CCN1CC[C@@H](NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)C1=O	500493531	MAWUJRYTLKJYLJ-OAHLLOKOSA-N	422.463	-0.541	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)NC[C@@H]1CCN(S(C)(=O)=O)C1	510333886	BDMZITADRAMMJF-KGLIPLIRSA-N	407.500	-0.150	30	20	HBED	
C=C(C)Cn1c([C@H]2COCCO2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1	521647983	TXFPGQUTCKKGRY-CQSZACIVSA-N	403.447	-0.723	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)C(=O)N(C)CCC#N	559015887	RWBJFVSSAIFAIM-UHFFFAOYSA-N	423.495	-0.058	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CNC2(CO)CCOCC2)CC1	609468931	XLEKKDAWRAKBHI-UHFFFAOYSA-N	422.507	-0.478	30	20	HBED	
CN(CCC#N)c1ccc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1	771896838	JQNXXAZDHNSJFX-UHFFFAOYSA-N	404.452	-0.254	30	20	HBED	
CS(=O)(=O)N1CC(CNC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1	777984560	MPOREKOCDJKQMI-UHFFFAOYSA-N	400.482	-0.877	30	20	HBED	
CNC(=O)C[C@@H]1SC(=Nc2ccc(OC)nc2)N(CCN2CCNC(=O)C2)C1=O	781104006	IOEPHNQFKXBUOJ-ZDUSSCGKSA-N	420.495	-0.410	30	20	HBED	
N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)CC2)cn1	786913391	SXFCHBPMCPAEKK-UHFFFAOYSA-N	412.431	-0.006	30	20	HBED	
CNC(=O)[C@H](C)NC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1	815753186	VOKBSBNILQSAHU-RIVUKREYSA-N	409.468	-0.311	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)N=C2N=CNN23)CC1	1322720674	NMKDNXBNEUCRCE-UHFFFAOYSA-N	414.447	-0.301	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC4(CC3)CNC(=O)N4C)CC2)o1	1559932758	MNZCLJQASPSWKQ-UHFFFAOYSA-N	401.471	-0.007	30	20	HBED	
CCOCc1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1CC(=O)N1CCOCC1	1616924929	UXLILVKDCFEORK-INIZCTEOSA-N	403.487	-0.150	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1)n1cnnn1	1779020925	XGEPPFKEPFYQNY-TZPTYAJZSA-N	404.475	-0.464	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1CCN(C)CC1)C2	1793356147	ZMJIXSLTTORSGU-GNBUJSLZSA-N	408.543	-0.195	30	20	HBED	
CS(=O)(=O)N1CCC(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CCC#N)CC1	1795417765	AAOTZBWSMCSEEB-SCAQPMJSSA-N	412.512	-0.449	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1cc(=O)n3[nH]nnc3n1)C2	1800220256	QXKAFWZJPOKHHX-FVCCEPFGSA-N	416.442	-0.135	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)C(=O)C3CC3)C2)C1	1829762725	PCTRFDYWRYAVID-PRPIBZDOSA-N	405.451	-0.720	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCCO3)C2)C1	1829765473	XNXPSMAHJLJZNA-AQZVRURSSA-N	407.467	-0.520	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@]3(C)CCCN3)C2)C1	1829769502	WVHRCUFWVRSGCY-BQMJKSTESA-N	420.510	-0.557	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cc(C)cn3)C2)C1	1831394176	YPEXLQDVRTYLMY-XLIONFOSSA-N	404.467	-0.314	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cnc[nH]1)CCO2	1834106123	NPQNHFVPVWJANH-LJQANCHMSA-N	406.439	-0.011	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cccc(=O)n4O)C3)C2)CC1	1835340969	LHHRFTBPBQYONB-LJQANCHMSA-N	402.407	-0.541	30	20	HBED	
C#CC(=O)N1CCC(OC2CCN(C(=O)CN3CCN(C(C)=O)CC3)CC2)CC1	1838300499	RBGLDJLUOAJAIM-UHFFFAOYSA-N	404.511	-0.218	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](S)C(C)C)C2)C1	1839873695	GSPNUMIXSBRCPQ-QIIPPGSGSA-N	401.529	-0.078	30	20	HBED	
C=CCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)[C@H]3SC(=N)NC3=O)C2)C1	1840173158	FQXUQSKFIVDRSG-WPKBUWHJSA-N	410.496	-0.179	30	20	HBED	
Cc1nccn1[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840492994	OTUKYVHPJGVYSM-IFXJQAMLSA-N	404.423	-0.703	30	20	HBED	
C[C@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)c1ccccn1	1840504171	HJNTYUQHFLTNAJ-MGPUTAFESA-N	401.419	-0.271	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)[C@@H](O)NC(=O)OC(C)(C)C)C2	1841055629	JGBUHCTUBXDUEB-XITLMJRVSA-N	422.482	-0.109	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CC2(CCCN2C(=O)[C@@H](O)N2CCOCC2)C1	1844295955	BSAUVABTTHJTMA-GOSISDBHSA-N	405.495	-0.461	30	20	HBED	
C#Cc1cccc(N(CC(=O)NC)C(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c1	109411131	BKYBZAOMJDONMR-UHFFFAOYSA-N	408.418	-0.806	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NCCCN1CCN(c2ncccn2)CC1	409549516	ATONFGFEMVEKLS-UHFFFAOYSA-N	411.532	-0.315	30	20	HBED	
CCOC(=O)c1ccc(N2CCN(S(=O)(=O)N3CCO[C@@H](C#N)C3)CC2)nc1	409558548	QFUBKFRGIFPMFP-HNNXBMFYSA-N	409.468	-0.151	30	20	HBED	
C=CCNC(=O)CNC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccc(C)c(C)c1	430282664	GEESVCXOILMNLQ-OAHLLOKOSA-N	410.496	-0.366	30	20	HBED	
CCN(CCCNC(=O)C(=O)Nc1ccccc1-n1cnc(C#N)n1)S(C)(=O)=O	516897230	IESSJBURUMXBKP-UHFFFAOYSA-N	419.467	-0.135	30	20	HBED	
COC(=O)CN(CC#N)C(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1	523132750	PFDVUHZSVQGYOF-UHFFFAOYSA-N	422.463	-0.322	30	20	HBED	
CC[C@@H]1C(=O)NCCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	523442701	LADYVTUIPKCSRD-MRXNPFEDSA-N	419.507	-0.398	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1	525848824	DINFTAJNQQWYEZ-UHFFFAOYSA-N	423.437	-0.222	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)NC[C@H]3CC[C@H](C(N)=O)O3)n2)c(F)c1	542075500	YETICIADXOKHFX-BXUZGUMPSA-N	400.370	-0.029	30	20	HBED	
N#Cc1ccc(Cn2cnc(NC(=O)C(=O)N[C@H]3CC(=O)N4CCCC[C@@H]34)n2)cc1	563487276	FRPLNDOJKUZFDU-HOTGVXAUSA-N	407.434	0.406	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)NC2CCN(c3ccc(C#N)cn3)CC2)n(C)c1=O	608951881	XGCJFYNRRVIVNR-UHFFFAOYSA-N	422.449	-0.514	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@H]32)CC1	728530763	RPAATNUIMMBZIH-RVKKMQEKSA-N	407.540	-0.394	30	20	HBED	
CNS(=O)(=O)[C@H]1CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1	750515240	GLLGDFRMUOSSDU-NSHDSACASA-N	400.482	-0.735	30	20	HBED	
COc1cc(Cl)cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1O	758880504	UYMXRAVCCKXQQY-UHFFFAOYSA-N	402.816	-0.236	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(Cc2ccc(S(=O)(=O)N3CCCC3)o2)CC1	761031276	PPLRQJJRHNNETD-UHFFFAOYSA-N	416.525	-0.351	30	20	HBED	
Cn1ccnc1C(=O)[C@@H](C#N)C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	770877056	RFQNCCGJEBPGMP-AWEZNQCLSA-N	415.431	-0.254	30	20	HBED	
C#C[C@H](NC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H]1CCCO1	773799356	RCHINHLJAFTBPT-DLBZAZTESA-N	421.475	-0.057	30	20	HBED	
Cn1nncc1NC(=O)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	810351405	MFPRGCAFMUEZOH-UHFFFAOYSA-N	403.424	-0.842	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2cn(C)nc2C(F)F)c1=O	812279329	PRPALYREJVISHE-UHFFFAOYSA-N	403.414	-0.004	30	20	HBED	
C[C@@H]1COCCN1CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1	1512554585	JMUJNYJRISSEDP-BZUAXINKSA-N	424.527	-0.370	30	20	HBED	
C[C@H]1COCCN1CCn1c(C(=O)N2CCCC2)nnc1N1CCO[C@@H](C#N)C1	1545121112	IRTQDACKDNSZHV-HOTGVXAUSA-N	403.487	-0.036	30	20	HBED	
N#Cc1cc(F)ccc1CS(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	1661176201	YIHCQSQTGQFTBC-CVEARBPZSA-N	417.484	-0.385	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1778855182	PESNEMFIQJIHQD-FZKQIMNGSA-N	407.475	-0.050	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H]3CCCS3(=O)=O)C2)C1	1782959400	OBWSNIOIKINFNQ-ZRGWGRIASA-N	414.524	-0.033	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)CCn3ccnn3)C2)C1	1784528836	VXVCDRJBMSTDRV-LLHWWHOWSA-N	402.455	-0.644	30	20	HBED	
C[C@@H](C(=O)N1CC[C@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1)n1cnnn1	1784597437	CBYYFPKQTFTJIO-JXFKEZNVSA-N	416.482	-0.237	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)Cn4ccncc4=O)[C@H]3C2)c1	1790582689	QIHHHKKPARIHNU-ZOBUZTSGSA-N	410.434	-0.263	30	20	HBED	
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)C#N)[C@@H]1SC(=N)NC1=O	1792631574	OPABRQKYVAYRDQ-LBELIVKGSA-N	407.496	-0.072	30	20	HBED	
C=CCOCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nccnc1C(N)=O)C2	1793351285	NKRNAYTYLBVHJY-MIFYACCESA-N	417.466	-0.239	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)[C@@H](O)N1CCOCC1)C2	1796045816	QJCKHBZMMIWUST-KYHPRHEASA-N	407.515	-0.443	30	20	HBED	
NC(=O)c1ncccc1C(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1804817948	ZDQBLHLJIKOXBM-AUUYWEPGSA-N	421.413	-0.017	30	20	HBED	
C[C@@H](CS(C)(=O)=O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830050157	KRRBXUWYFFNNFD-KBXCAEBGSA-N	415.512	-0.327	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3n[nH]cc3[N+](=O)[O-])C2)C1	1831426505	MHSPQNABNBBIHP-UGSOOPFHSA-N	423.426	-0.021	30	20	HBED	
CC(C)(C)n1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)n1	1833591201	ZSCJVUNOIFQZNW-FQEVSTJZSA-N	418.450	-0.204	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cnnn3)C2)C1	1837305724	HQTKBEFFZDLWMD-LPHOPBHVSA-N	404.471	-0.102	30	20	HBED	
Cc1cc(/C=C/C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)no1	1837558626	SWZMVMMSVXVNAI-PHXNAMCJSA-N	403.391	-0.459	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ncon3)CCO2)C1	1838314606	NZHMTIHUTCPWPZ-GOSISDBHSA-N	406.443	-0.579	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1839163441	HJWHTVNHJPXFKA-RSYVAIHRSA-N	406.439	-0.711	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCN3C(=O)C=CC3=O)C2)C1	1839839028	UXZITYCQWDBJFZ-KKSFZXQISA-N	419.478	-0.030	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@H]2CNC(=O)C2)CCO3)cc1	1839872392	KXWIOYSEDAJNCP-DYESRHJHSA-N	412.446	-0.236	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)COc3ccc(O)nn3)C2)C1	1840164098	XXXLDZQZLRIRRJ-SJKOYZFVSA-N	412.468	-0.664	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCCn1ccnc1)CCO2	1840385550	OLICUQBVPQDGRL-IBGZPJMESA-N	404.423	-0.792	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)n1cnnn1)CCO2	1840479175	OKCGCXOGEKYEGN-IIDMSEBBSA-N	423.474	-0.509	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1CC2(CCCN2C(=O)C(C)(C)NCCC#N)C1	1842918956	FSXAVUUJKXCPKN-AWEZNQCLSA-N	413.544	-0.201	30	20	HBED	
C#CCNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1	7948451	WOGMKGDBGCQZAP-UHFFFAOYSA-N	407.448	-0.554	30	20	HBED	
C=CCNC(=O)NC(=O)CN1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1	15523278	FKNDKOADHHHOGQ-UHFFFAOYSA-N	423.495	-0.004	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)N1CCCN(CC(=O)N2CCCC2)CC1	409525326	KJOTWRUOGVJCEU-UHFFFAOYSA-N	401.533	-0.277	30	20	HBED	
Cc1cc(S(=O)(=O)N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)ccc1C#N	443907768	SRVDCKOXCAFBBE-UHFFFAOYSA-N	404.452	-0.482	30	20	HBED	
CS(=O)(=O)N1CC(CNC(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	486462176	ASWIEPKFWVABRV-MRXNPFEDSA-N	405.480	-0.150	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)NC2CCN(S(=O)(=O)CCC)CC2)C1=O	550465360	ISOWOBFAXWUDJF-OAHLLOKOSA-N	414.528	-0.448	30	20	HBED	
N#Cc1cccnc1N1CCN(C(=O)C(=O)N[C@H]2CCN(CC(F)(F)F)C2=O)CC1	554399700	IWWMHNLHQOZXFQ-ZDUSSCGKSA-N	424.383	-0.119	30	20	HBED	
N#Cc1ncn(-c2ccccc2NC(=O)C(=O)N2CCC[C@@H](S(N)(=O)=O)C2)n1	573026003	LMYYOVYYYCUXDF-LLVKDONJSA-N	403.424	-0.643	30	20	HBED	
COCc1nc2n(n1)C[C@H](NC(=O)C(=O)N1CCN(c3cc(C#N)ccn3)CC1)CC2	581671818	KDUSZIHBBTXGKT-OAHLLOKOSA-N	424.465	-0.529	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N[C@@H](C)COC)sc(=Cc2ccn(C)c2)c1=O	763435436	AHQDLLNOEGZKKC-ZDUSSCGKSA-N	404.492	-0.451	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2cc(Cl)c3c(c2)OCCO3)c(=O)n(C)c1=O	771888790	GZOZYIYUDNXGEG-UHFFFAOYSA-N	414.827	-0.179	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)N(C)[C@H]2CCNC2=O)cc1	785291375	PBCMCNUCOBSALV-OOJJEUIESA-N	421.479	-0.215	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COC(=O)[C@H]2COCCO2)CC1	915414788	FNKMDTVTNDJSDZ-OAHLLOKOSA-N	423.447	-0.650	30	20	HBED	
CCN1CCN(C(=O)CNC(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	1306851786	JBMXSFXGPHSCCL-AWEZNQCLSA-N	407.496	-0.495	30	20	HBED	
N#Cc1cc(CC(=O)N2CCO[C@]3(CCN(C(=O)C4=NNC(=O)C4)C3)C2)ccc1F	1778940496	UBOSIWNAAFRCGZ-HXUWFJFHSA-N	413.409	-0.054	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](COC(C)=O)OC(C)=O)C2)C1	1779069247	PFSMHJWOJSDJNI-CFLQYTFWSA-N	424.450	-0.651	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3[nH]nnc3C)C[C@@H]21	1783530989	BDKPQHADUGAFNL-VMPYYGSESA-N	402.455	-0.435	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)n3cncn3)C[C@@H]21	1783532748	DWABVOUUZHVORE-VNXRMSRUSA-N	416.482	-0.323	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3C(=O)CNC3=O)C[C@@H]21	1789953359	BFCKTYTUPOJHMT-QPSCCSFWSA-N	423.470	-0.681	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=C(/C)C(=O)O)[C@H]2C1	1792165153	YVQXSUCXAXCSLE-TUHBLZDZSA-N	405.451	-0.145	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1C(=O)CNC1=O	1794011897	RKNCQZBRRUGCKQ-MUJYYYPQSA-N	416.478	-0.125	30	20	HBED	
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@@H]1CCCCO1)n1ccnn1	1797816281	IRTDSEUAJDNBPU-JFNWUHSMSA-N	420.470	-0.042	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCn3ccnn3)C2)C1	1831438346	OOYLAOLEYZYVQH-LPHOPBHVSA-N	407.471	-0.284	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCc1cc(F)ccn1)CCO2	1832854303	KTSYVTJULKILGO-FQEVSTJZSA-N	419.409	-0.302	30	20	HBED	
COc1cc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)ccc1O	1840042977	ABWSWWSXGLGYOP-FQEVSTJZSA-N	418.402	-0.441	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)c3nc4ncccn4n3)C2)C1	1840160340	DZFBKWQDBVNESD-SJKOYZFVSA-N	406.468	-0.487	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1840182989	NILZKTIAAUDUTP-QUCCMNQESA-N	423.466	-0.248	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3ccc(O)cn3)CCO2)C1	1840494688	NEBWHXBNQLVSOS-KKSFZXQISA-N	417.462	-0.176	30	20	HBED	
N#C[C@@H]1COCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	471237558	CLTKDMAZJFMILO-OAHLLOKOSA-N	423.451	-0.348	30	20	HBED	
COCCN1CCC(NC(=O)C(=O)N2CCN(c3cccc(C#N)n3)CC2)CC1	477627966	RKNRCBPKBWOAOK-UHFFFAOYSA-N	400.483	-0.171	30	20	HBED	
C=CCN1C(=O)c2ccc(C(=O)N3CCS(=O)(=O)C[C@H]3C(=O)OC)cc2C1=O	485686569	UHAZCKFFLTTYRH-AWEZNQCLSA-N	406.416	-0.119	30	20	HBED	
Cn1cc(S(=O)(=O)NCC(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)cn1	489205075	MJECAHSFCYOKCT-MRXNPFEDSA-N	416.463	-0.513	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(CC(=O)Nc3cc(C)on3)CC2)C1=O	499089759	SIXHGSJMVWXNNF-UHFFFAOYSA-N	418.410	-0.957	30	20	HBED	
C[C@H](NC(=O)C(=O)N1CCN(c2ncccc2C#N)CC1)[C@H](C)N1CCOCC1	557702889	DACNEQBEPLANHX-HOTGVXAUSA-N	400.483	-0.173	30	20	HBED	
C[C@H]1C[C@@H](NC(=O)CNS(=O)(=O)c2cccc(C#N)c2)C(=O)N1c1cnn(C)c1	589438675	RLLPZKHOVRDYOI-BLLLJJGKSA-N	416.463	-0.120	30	20	HBED	
CCN1C(=O)[C@H]2CN(C(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)CCN2C1=O	610584306	UNMLPIXRZQDMQP-OAHLLOKOSA-N	419.463	-0.013	30	20	HBED	
N#C[C@H]1CN(C(=O)Cn2c(=O)oc3cc(S(N)(=O)=O)ccc32)CCN1C1CC1	732664165	LLAFKWNHIRZVQN-LBPRGKRZSA-N	405.436	-0.559	30	20	HBED	
CCOC(=O)[C@H]1CCCN(S(=O)(=O)NCCN/C(O)=C2/N=CC=CC2=O)C1	735083151	SOEPZBNCVGIJSX-VCHHOEMESA-N	400.457	-0.378	30	20	HBED	
COC(=O)CN(CC(=O)OC)C(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21	742624850	GFOKYGMKAOPQGJ-NSHDSACASA-N	411.436	-0.322	30	20	HBED	
C[C@H](CC(=O)N1CCC[C@H](S(N)(=O)=O)C1)/N=C1/NS(=O)(=O)c2ccccc21	743325277	WNQPWUNTRHDBRC-NEPJUHHUSA-N	414.509	-0.217	30	20	HBED	
C#CCNC(=O)C1CCN([C@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1	747820455	XDWLBJMKGOEBNE-OAHLLOKOSA-N	420.535	-0.157	30	20	HBED	
C#CCOc1cccc(NC(=O)C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)c1	755315605	KZFRUIBWAPFRDE-UHFFFAOYSA-N	414.462	-0.360	30	20	HBED	
C#CCCCNC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	760372153	DNLQTSOFQSZOLL-AWEZNQCLSA-N	409.464	-0.100	30	20	HBED	
CCOC(=O)CON=C(C(=O)NCc1ccc(S(N)(=O)=O)cc1C)c1cc[nH]n1	773351129	AVHOOLYBXOVYSJ-UHFFFAOYSA-N	423.451	-0.034	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)N1CCN(c3ccc(C#N)nc3)CC1)c(=O)n2C	801289184	DOHPRGXTBWCSDC-UHFFFAOYSA-N	408.422	-0.951	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1C1CCN(C)CC1	920398003	AWBFCKRBQUAPIM-UHFFFAOYSA-N	414.535	-0.062	30	20	HBED	
Nc1c(C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)sc2nccnc12	1783563028	VGHFESJXUYQQHX-GOSISDBHSA-N	415.431	-0.195	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CNC(=O)C(F)(F)F)C[C@@H]21	1784481167	IWRAIIPKEHTMCU-RFGFWPKPSA-N	419.400	-0.317	30	20	HBED	
O=C(C#CC1(O)CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CCC(=O)N3)C[C@@H]21	1788628471	HZASRBNVNQIBRA-FJIDUMEYSA-N	417.506	-0.057	30	20	HBED	
C#CCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](COC(C)=O)OC(C)=O)[C@H]2C1	1788643363	UOKPSWVPNQAAPF-XLAORIBOSA-N	408.451	-0.126	30	20	HBED	
C=C(C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN(CCO)CCO)C[C@@H]21)C(F)(F)F	1790885165	UEPKFMQBXIFXFR-KKUMJFAQSA-N	423.432	-0.629	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCOC1=O	1793163912	LUWMJZOUBJOHFH-MIFYACCESA-N	407.471	-0.690	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1ncccn1	1794190644	DFFDPTLLGCQRGB-JLVBRIDZSA-N	400.483	-0.109	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCOCCOCCOCCOC	1799383318	WIPQEFOUXAOTSN-XEMDLRDOSA-N	412.483	-0.705	30	20	HBED	
CCNC(=S)NCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1800185564	KPYZDSLTCKSDQT-XVAHYZHKSA-N	424.571	-0.468	30	20	HBED	
C#CCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1n[nH]c3c1CS(=O)(=O)C3)C2	1800992368	CJGDEWWUHLLVAB-FVCICTRLSA-N	420.491	-0.155	30	20	HBED	
COc1cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)ccc1[N+](=O)[O-]	1801839255	YRJIWMZZQBNBOA-IVWMJMPLSA-N	417.374	-0.105	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=C(\C)NC(C)=O)C2)C1	1831399259	UBMVGMVOALMVEO-QWSHPKPYSA-N	407.467	-0.479	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCN(C)CC3)C2)C1	1831427997	WWCJZWLOCLXKTD-WIYYLYMNSA-N	424.542	-0.719	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccnc3)CCO2)C1	1834383077	AMHJRURBLSLGOP-FQEVSTJZSA-N	418.498	-0.379	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](N)[C@@H](C)CC)CCO2	1835587889	MSGGXNCZSXYAEH-OLEMVAHZSA-N	422.526	-0.325	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)ON=C(C)C)C2)C1	1839880727	ZCKOCWXBLOFXEP-VCBZYWHSSA-N	412.487	-0.232	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCS(C)(=O)=O)CCO2)C1	1840547901	ATZOQADHHXKJBN-MAUKXSAKSA-N	418.512	-0.531	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)c2cc3n(n2)CCNC3=O)C1	1842562314	OGMNDZRBLWVUNK-PLNGDYQASA-N	412.450	-0.698	30	20	HBED	
CCN(C[C@H](C)C#N)C(=O)CN1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1	52579422	ACUXVRRUEJICFD-ZACQAIPSSA-N	415.560	-0.034	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(C(=O)c3ncc(C#N)cc3Cl)CC2)CC1	427905599	NXRCGNIPHXNHRR-UHFFFAOYSA-N	412.903	-0.143	30	20	HBED	
CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C(=O)Nc1cc(C#N)cn1C(C)(C)C	434600401	XGUIAPVOVZAZAH-ZDUSSCGKSA-N	402.455	-0.094	30	20	HBED	
COC(=O)CCN1CC[C@@H](NC(=O)N2CCN(c3cccc(C#N)n3)CC2)C1=O	544853933	HQMOCYPBDZJMGF-OAHLLOKOSA-N	400.439	-0.051	30	20	HBED	
Cc1nc(S(=O)(=O)N2CCN(C(=O)NCCn3cnc(C#N)n3)CC2)cs1	553969333	IUZFIKUHUOSGKT-UHFFFAOYSA-N	410.485	-0.369	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NCc2ccccc2S(=O)(=O)N(C)C)C1=O	555885883	VXSVNHFNRWVARF-HNNXBMFYSA-N	422.507	-0.202	30	20	HBED	
CS(=O)(=O)N1CCC[C@@H]1CNC(=O)C(=O)N1CCN(c2ccccc2C#N)CC1	589156247	IRRURRDNLBUDLI-MRXNPFEDSA-N	419.507	-0.253	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)N[C@@H](C(=O)NC)c2ccccc2)C1=O	726042648	KVMINPIOTGLPMC-OAHLLOKOSA-N	416.390	-0.890	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2cnn(CCOC)c2)c(=O)n1CCCSC	743726525	QGIYTNDEVZRDGG-UHFFFAOYSA-N	421.548	-0.245	30	20	HBED	
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)N1CCO[C@H](C#N)C1	799998303	RHOFJXWIYLTVHC-QGZVFWFLSA-N	423.495	-0.137	30	20	HBED	
C[C@H]1C(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC[C@@H](C(=O)O)C1(C)C	814883540	QVMQQQFLXHUBHE-UWVGGRQHSA-N	400.457	-0.125	30	20	HBED	
Cc1nnc(N2CCN(C(=O)CC/N=C3/NS(=O)(=O)c4ccccc43)CC2)n1C	1452689211	XOQAXYJMYGXFEX-UHFFFAOYSA-N	417.495	-0.099	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C2CN(C)C2)C1	1782742471	MZLNAWFQGYHLGT-LRJKKDHCSA-N	404.511	-0.080	30	20	HBED	
C#CCCCCC(=O)N1CC[C@@]2(C1)CN(C(=O)c1cc(=O)n3[nH]nnc3n1)CCO2	1784199373	CQTSSIZYCWVUEM-LJQANCHMSA-N	413.438	-0.550	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)NC(=O)C=C)C2	1792490343	WLEXVKFJVFJEPG-YAXNIQRTSA-N	404.467	-0.875	30	20	HBED	
Cn1cccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C(C)(C)NCCC#N)C3)c1=O	1793547229	VSNJUSRMFYCJTR-SCAQPMJSSA-N	415.494	-0.130	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](O)NC(=O)OCC	1797585575	AZVUYAGFRLDJNI-HCZIRCDUSA-N	413.471	-0.786	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@]1(O)CCN(C(=O)OC(C)(C)C)C1	1801050482	QVHHJBODEWPWTC-IDLUEMFASA-N	407.467	-0.419	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC2(CCN(C(=O)CC[C@H](N)C(N)=O)CC2)C1	1804853824	RNJGOZOVMJJADS-WRLNGNIRSA-N	419.526	-0.331	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1CCc2nc(NC(=O)COCCO)sc2C1	1822979202	GGTVBGVRKAYUHB-FOQNGQEVSA-N	408.480	-0.078	30	20	HBED	
CO[C@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)c1ccccc1	1835285257	IWMUPOANSOOBDN-PZJWPPBQSA-N	416.430	-0.082	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(=O)C3CC3)C2)C1	1835674885	GSKHGUDXRRGBEF-HXUWFJFHSA-N	406.483	-0.296	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)n(C)n3)C2)C1	1839223136	NLRRRVUBOVEXLR-KUHUBIRLSA-N	423.470	-0.003	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)COc3ccc(O)nn3)CCO2)C1	1839670595	QRHFULKGZHPSHQ-PXAZEXFGSA-N	412.468	-0.664	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CNCP(=O)(O)O)C2)C1	1839841511	YGSZFSSWQLSPMX-WMLDXEAASA-N	419.415	-0.620	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1=COCC1)CCO2	1840559420	BHKNPKONRVWULE-HZQHCPKGSA-N	405.451	-0.395	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCC(C(N)=O)CC2)CC1	21578830	HZLGFNIZKZKVDJ-UHFFFAOYSA-N	419.507	-0.412	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)NCC2CCN(S(C)(=O)=O)CC2)cc1	109792748	DAKYKUYFBCBRHL-UHFFFAOYSA-N	413.521	-0.001	30	20	HBED	
N#Cc1ccsc1N1CC[C@@H](N2CCN(C(=O)C(=O)N3CCOCC3)CC2)C1=O	432902340	KNUYSRRJYWMWEI-OAHLLOKOSA-N	417.491	-0.272	30	20	HBED	
N#Cc1ccnc(N2CCN(C(=O)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c1	499137233	WSXLTAJEPAZLOI-UHFFFAOYSA-N	414.447	-0.112	30	20	HBED	
C=CCNC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)C(=O)NC(C)C)CC2)c1	515755356	DJQIBZMQEUBATQ-UHFFFAOYSA-N	422.507	-0.040	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)NCCc2ccc(OC)c(OC)c2)CC1	728573882	ZMYYSOMHKSEJRB-UHFFFAOYSA-N	402.495	-0.271	30	20	HBED	
Cc1ccc(C#N)cc1S(=O)(=O)NC(=O)CCc1nc2c(O)nc(=O)n(C)c2[nH]1	750708375	NBZFSODGRMURAB-UHFFFAOYSA-N	416.419	-0.020	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCCOC)sc(=Cc2ccc(COC)o2)c1=O	758058116	JJGHQQAEJVZEDA-UHFFFAOYSA-N	415.471	-0.062	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N[C@H](C)COC)sc(=Cc2cccc(OC)n2)c1=O	790429207	OXOPXTZHYFDUSF-CYBMUJFWSA-N	412.471	-0.399	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)N2CC(CC(N)=O)C2)c1	797380944	QJCXYKMQJPAHTO-PGMHBOJBSA-N	421.479	-0.228	30	20	HBED	
C/N=C(/NCCCCN1CCN(c2ncccn2)CC1)NCCN1CCOCC1	849068888	VWNHELCGYYHAHL-UHFFFAOYSA-N	404.563	-0.124	30	20	HBED	
C[C@H](C#N)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)O	1301969642	ZSLLBAYXESPLFU-CHWSQXEVSA-N	400.505	-0.022	30	20	HBED	
CCS(=O)(=O)NCCn1c(CN2CCCC2=O)nnc1N1CCO[C@H](C#N)C1	1314563904	RWEIBIJXOHBHSA-CYBMUJFWSA-N	411.488	-0.931	30	20	HBED	
COCCCNC(=O)[C@@H](C)N1CCN(C(=O)CCN/C(O)=C2/N=CC=CC2=O)CC1	1323409206	ZGQVZZMNKLKABB-MEUCICPISA-N	421.498	-0.412	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)N1CCN(S(=O)(=O)NCc2ccccc2)CC1	1655918969	LHVSUZMXKGYHRG-OAHLLOKOSA-N	415.541	-0.025	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779019319	ONOBWWFENLJHBO-DJNUWJAUSA-N	422.530	-0.004	30	20	HBED	
CCNC(=S)NCC(=O)N1CCO[C@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779021794	VQHHTCRFUYSCGU-MEGCXXLRSA-N	424.571	-0.228	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1CCN(C)CC1	1795443829	YQYYXSXRTDZMAZ-FTEYMNFISA-N	406.527	-0.748	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1ccn(C)n1	1795809258	FQOMOTUWYPDSIJ-CXMDPZGFSA-N	401.467	-0.589	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc2c(c1)NC(=O)CC2	1800102643	VDPQZGOAMQCKIK-YVWYUNDQSA-N	411.414	-0.138	30	20	HBED	
COc1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CNC(C)=O)c(C#N)c1	1800512624	AJKGSROUNMURGI-UPHUGPLXSA-N	414.462	-0.165	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@H](O)NC(=O)OCC)C3)C2)C1	1829669047	OFJUUKMWGRHWON-HNAYVOBHSA-N	411.455	-0.527	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@@H]2CNC(=O)O2)CCO3)c1	1831573427	JDCVNQGXGONJOO-JXFKEZNVSA-N	414.418	-0.263	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3nnc(C)o3)C2)C1	1837398010	ZMWDXXKNHOFHJU-YWZLYKJASA-N	422.482	-0.050	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCOC[C@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837566875	QVDFEZTVMCYDBD-PPAFRJCWSA-N	406.439	-0.711	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C(=O)O)ncn3)C2)C1	1840158306	JXGKSBRRTPBBFV-DIFFPNOSSA-N	410.452	-0.437	30	20	HBED	
C=CCC(=O)N1CCO[C@@]2(COCCN(C(=O)CN3C(=O)CSC3=S)C2)C1	1840176312	HAZJNGHKNVAPPA-KRWDZBQOSA-N	413.521	-0.121	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@]2(COCCN(C(=O)C[C@H](NC)C(=O)O)C2)C1	1840292487	TUXGOBLVTANESL-OXJNMPFZSA-N	409.483	-0.301	30	20	HBED	
O=C(CN(CCO)CCO)N1CC2(CCCN2C(=O)C#CC2(O)CCCCC2)C1	1844283833	WWCHMNZROJBJKC-UHFFFAOYSA-N	407.511	-0.825	30	20	HBED	
CS(=O)(=O)N1CCN(S(=O)(=O)N2CCN(c3ccccc3C#N)CC2)CC1	443467415	LLBULBMPIULIKI-UHFFFAOYSA-N	413.525	-0.498	30	20	HBED	
C=CCN(CC(O)CN(CC=C)[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	447297200	UVXFEIVSHBWRNU-HOTGVXAUSA-N	406.570	-0.303	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(CCn2cncn2)CC1	482091902	FFBWVMOZCNJLMC-OAHLLOKOSA-N	417.495	-0.339	30	20	HBED	
N#Cc1ccc(N2CCC[C@@H](NS(=O)(=O)N3CCS(=O)(=O)CC3)C2=O)cc1	503834128	VQCCSCNBNPZUNH-OAHLLOKOSA-N	412.493	-0.382	30	20	HBED	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)C(=O)NCCn2cnc(C#N)n2)cc1	508322898	STIDQJFOTANJQJ-UHFFFAOYSA-N	419.467	-0.065	30	20	HBED	
CC[C@H](C)[C@H]1CN(C(=O)Cn2cnc(C#N)n2)CCN1C(=O)Cn1cnc(C#N)n1	512597404	LWVWIPXCRSPHIB-UONOGXRCSA-N	410.442	-0.601	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC[C@H]2CCCC[C@@H]2NS(C)(=O)=O)C1=O	553088263	UJWBCBJOZRAMKD-NEPJUHHUSA-N	400.457	-0.813	30	20	HBED	
CN(CC(=O)N1CCC[C@@H](CS(N)(=O)=O)C1)S(=O)(=O)c1ccc(C#N)cc1	554297137	ZMAGBQXYXNXACO-CQSZACIVSA-N	414.509	-0.294	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)NCc2cccc(CS(N)(=O)=O)c2)c1	589375642	SRUULNUSSJEBQD-UHFFFAOYSA-N	422.488	-0.059	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3=NN4CCCN=C4N3)CC2)cc1	610488421	WXQNSYVPDIBOKQ-UHFFFAOYSA-N	401.452	-0.630	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cnn(CCOC)c2)c(=O)n1CCC	743729390	ZJBKKJOPEKPQBE-UHFFFAOYSA-N	401.492	-0.032	30	20	HBED	
CCOCCS(=O)(=O)NC(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21	744123964	VSVYWIULOZGMFY-LLVKDONJSA-N	403.482	-0.014	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(N3CCCC3)nc2)c(=O)n1C	758587287	WHFMOPIJBQLXSL-UHFFFAOYSA-N	413.503	-0.292	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN(CC(=O)NC(C)C)CC1)c1cc[nH]n1	770823936	QRQVFGNOTFLEGG-UHFFFAOYSA-N	408.459	-0.638	30	20	HBED	
C#CCN1CCN(C(=O)CNc2cc(S(=O)(=O)NC)ccc2NCCOC)CC1	776846249	BOAJNGRCYOSJCP-UHFFFAOYSA-N	423.539	-0.158	30	20	HBED	
N#Cc1c(F)cccc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	780760039	LWLLUMMGTUQYPW-ZIAGYGMSSA-N	403.457	-0.527	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)[C@@H]3CC(=O)N(CCN4CCOCC4)C3)CC2)cn1	801286290	UTRRZGOVPZCQDV-QGZVFWFLSA-N	412.494	-0.217	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN(CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1)[C@H]1CCCO1	809310142	IFCDTGAJAPFALM-AKHDSKFASA-N	418.538	-0.068	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1CC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1779069209	OSJKFGWSKBGMOQ-FXAWDEMLSA-N	406.435	-0.276	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1CC[C@@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1779069874	YWRFGJWFFRQZOT-HNAYVOBHSA-N	409.439	-0.139	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@@]2(CCN(C(=O)[C@H](O)N3CCOCC3)C2)C1	1779091033	CDPBFEDKNNMLEZ-UAOQYHQXSA-N	420.466	-0.821	30	20	HBED	
NC(=O)NCC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)/C=N/N1CCCCC1)C2	1783284902	OZMOHYPTOQTIDN-BDKZABQWSA-N	408.503	-0.360	30	20	HBED	
C=CCSCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@@H]3NC(=O)NC3=O)[C@H]2C1	1785151543	IMDRMLROVWXZMC-XUXIUFHCSA-N	410.496	-0.517	30	20	HBED	
C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3C[C@H](O)CN3C(=O)OC(C)(C)C)[C@H]2C1	1787125273	LZUQBNATHOYBOI-WOYTXXSLSA-N	421.494	-0.030	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)NC(=O)NCC)[C@H]2C1	1788563248	ZSFRSRZDEPGPDI-WOYTXXSLSA-N	408.499	-0.288	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CC[C@H]4CCC(=O)N4C3)C[C@@H]21	1791078939	MGJQMRFZWOXKPD-XAJHFOFHSA-N	417.462	-0.545	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](O)N1CCOCC1)C2	1797648335	AADBLVDYBXLION-LYYGHALDSA-N	407.511	-0.005	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc(C#N)cc1)C2	1797969089	LJEVXUXLDAFDCU-RDGPPVDQSA-N	414.462	-0.087	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCO1)C2	1800451132	XPWIJKKDQTZRDN-IVSAIRAKSA-N	407.467	-0.155	30	20	HBED	
CN(C)C(=O)NCC(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1802682555	NOXZWQNEMSBPLQ-KSSFIOAISA-N	401.423	-0.553	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)COc3cccnc3)CCO2)C1	1832671885	DCWSHUIGQOJUMT-UWJYYQICSA-N	417.462	-0.045	30	20	HBED	
CS(=O)(=O)c1cncc(C(=O)N2CCO[C@]3(COCCN(C(=O)CC#N)C3)C2)c1	1833398657	PFONHWYTBLIHHI-SFHVURJKSA-N	422.463	-0.531	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cnc[nH]1)CCO2	1834106122	NPQNHFVPVWJANH-IBGZPJMESA-N	406.439	-0.011	30	20	HBED	
CC(=O)C(=O)N1CCO[C@]2(COCCN(C(=O)COc3ccccc3C#N)C2)C1	1834726663	YGPDHEZRCIYEJH-FQEVSTJZSA-N	401.419	-0.018	30	20	HBED	
N#CC1(C(=O)N2CCC(N3CCC(NC(=O)CC[C@H](N)C(N)=O)CC3)CC2)CC1	1834733447	OCQLDGUTYUOPPD-INIZCTEOSA-N	404.515	-0.545	30	20	HBED	
CC[C@@H](O)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1	1837486546	JEJHLZUWEXZQJD-DYESRHJHSA-N	408.495	-0.088	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)N3CCN(C)CC3)C2)C1	1840162816	INWJNNIHEPIDOQ-MDZRGWNJSA-N	414.572	-0.603	30	20	HBED	
N#CCc1ccc(OC[C@@H](O)CN2CCN(C(=O)CN3CCOCC3)CC2)cc1	22091376	IJLXISYAADVCNT-IBGZPJMESA-N	402.495	-0.031	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1CC(=O)c1c(O)nc(=O)n(C2CC2)c1N	464859985	YRSJNOOIVNZQOO-LLVKDONJSA-N	410.438	-0.079	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@@H]1CCC[C@@]12NC(=O)NC2=O	482502480	CQODSFSPTKNOQV-RRUGBERISA-N	419.463	-0.280	30	20	HBED	
CS(=O)(=O)N1CC(CNC(=O)N2C[C@H](C#N)[C@]3(C2)C(=O)Nc2ccccc23)C1	489513785	GUABPQMVTXKEJC-UGSOOPFHSA-N	403.464	-0.067	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)CC1	491077375	MXCWLCNGCIBWSZ-UHFFFAOYSA-N	405.411	-0.012	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccc(N3CCN(C)CC3)nc2)C1=O	517821731	YNCQAASLRYJMHP-UHFFFAOYSA-N	400.439	-0.574	30	20	HBED	
CC[C@H](NC(=O)C(=O)N1CCN(c2ccccc2C#N)CC1)C(=O)N1CCOCC1	520642198	PBHWWRSHIAJRLN-KRWDZBQOSA-N	413.478	-0.040	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(CNC(=O)OC)cc2)CC1	749666822	LXCNHKJFKYQOKJ-UHFFFAOYSA-N	417.466	-0.073	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2ccc(OC)c(F)c2)c1=O	758084057	OGVSUZSIDXHEAN-UHFFFAOYSA-N	415.446	-0.044	30	20	HBED	
C#CCN(C(=O)C(=O)N1C[C@H](C(=O)OC)Oc2ccccc21)[C@H]1CCS(=O)(=O)C1	783478906	GHSNPPXTWJIEBO-XJKSGUPXSA-N	420.443	-0.398	30	20	HBED	
N#Cc1cnn2c(O)cc(COC(=O)[C@@H]3CC(=O)N(CCN4CCOCC4)C3)nc12	785663240	WQZZPXBXPAXKRX-CYBMUJFWSA-N	414.422	-0.470	30	20	HBED	
CCN1CCN(CC(=O)[C@@H](C#N)C(=O)NCc2ccc([N+](=O)[O-])cc2)C(=O)C1=O	787066885	WJOZGHONKIWXNW-CQSZACIVSA-N	401.379	-0.389	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NCC2CCN(S(=O)(=O)C(F)F)CC2)CCO1	800052641	FGSWIBVBHQYARO-LLVKDONJSA-N	402.445	-0.690	30	20	HBED	
C#CCN(C)c1cnc(-c2noc(Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cn1	813342411	PQUOTUWGCVIFJG-UHFFFAOYSA-N	407.394	-0.609	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H](O)N2CCOCC2)C1	1779412436	YVRGMJXSLPUGGA-DEPWHIHDSA-N	423.510	-0.811	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)CC(N)=O)C[C@@H]21	1783529736	XUAISBCFANLDOL-UMTODZBQSA-N	406.483	-0.664	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H]1CC(c3ccccc3)=NN1)CCO2	1783566308	SPHUIGVQTNLKFQ-UWJYYQICSA-N	410.430	-0.330	30	20	HBED	
O=C(Cn1ccnn1)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C[C@@H]21	1787120075	GQKYADMCDLOINL-JIRSCMLNSA-N	420.470	-0.213	30	20	HBED	
CN(CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C3(C#N)CCC3)[C@H]2C1)C(=O)C(=O)O	1792141886	KAHHEXSJOUCURE-IHRRRGAJSA-N	406.439	-0.797	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2	1796320820	NLDAWXZMDOQTSC-DFGXFYAUSA-N	420.510	-0.279	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1cc([N+](=O)[O-])ccc1F)C2	1800774371	YGKLPELYRGSCIZ-DBWKPXFBSA-N	419.365	-0.046	30	20	HBED	
CN(C)C(=O)NCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1830046814	MECKARBYVXOYSF-IBGZPJMESA-N	418.454	-0.772	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(O)n(C)n3)CCO2)C1	1833400841	NRXRWFBFDPFMQS-IFXJQAMLSA-N	406.439	-0.766	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)[C@@H]3CNC(=O)O3)CC2)CC1	1833511368	LRJJJFLOKGTPDT-PBHICJAKSA-N	406.483	-0.295	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@@H]2CCC(=O)N2)CCO3)c1	1835124521	HDIKKFZNUVRETG-UWJYYQICSA-N	412.446	-0.093	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)CNC(=O)C(F)(F)F)C3)C2)CC1	1835348450	XTGBLGCECJVKQZ-MRXNPFEDSA-N	418.372	-0.575	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@]2(C1)CN(C(=O)c1cc(O)n[nH]1)CCO2	1835854450	LVVBZHNUJWKPQW-ATASCALFSA-N	420.470	-0.343	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCC(N2CCC(NC(=O)CCC(N)=O)CC2)CC1	1836530909	WWKINARLTMNCHU-WAYWQWQTSA-N	419.526	-0.318	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)NC(C)=O)C2)C1	1837403943	WMHPTXUYUYRCPV-PTSWNOGYSA-N	411.499	-0.460	30	20	HBED	
NC(=O)CCC(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837446715	MZMXJGNIDLLNQR-MRUVXERFSA-N	409.487	-0.820	30	20	HBED	
CC(=O)Nc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)o1	1837455021	QNLHLFSMDJBHSR-IBGZPJMESA-N	419.390	-0.604	30	20	HBED	
C[C@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1)N1CCN(C)CC1	1839101443	KNXFLJMISFQYID-UTKZUKDTSA-N	419.526	-0.618	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3)C2)C1	1839174627	OBGDYPNKULLPHB-MGPUTAFESA-N	423.466	-0.769	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc4cc(C)ccn4c3=O)C2)C1	1839807762	CRPJMTAQVJALPB-OAQYLSRUSA-N	410.430	-0.294	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@H]2CNC(=O)C2)CCO3)cc1	1839872394	KXWIOYSEDAJNCP-UTKZUKDTSA-N	412.446	-0.236	30	20	HBED	
Cn1nc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c2c1CCC2	1840042606	DONPSHCMUYOTRG-HXUWFJFHSA-N	416.434	-0.933	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCN(C)CC3)C2)C1	1840161267	JKTVGJGFHHSWNT-MAUKXSAKSA-N	400.545	-0.992	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CS(=O)(=O)N1CCCC1	1847261594	WBVSIQRLQXDTEV-XFCCUVRLSA-N	424.523	-0.528	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(C(=O)NCC#Cc3ccccc3)CC2)CC1	45430955	QILRYOMOBSALKS-UHFFFAOYSA-N	405.524	-0.143	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N(Cc2ccccc2)[C@H](C(=O)OC)[C@@H](C)O)C1=O	426099132	ACLJNRXKHAQTNH-CJNGLKHVSA-N	417.418	-0.086	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)C(=O)N1CCN([C@H](C)C(=O)NCCCOC)CC1	430411158	YJLRWAFFMDXKKA-KURKYZTESA-N	424.542	-0.231	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)c3cnc4c(c3)c(O)nc(=O)n4C)CC2)c1C#N	473009579	NLEBSBDAYLCNSY-UHFFFAOYSA-N	408.422	-0.090	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@@H](OC)C(=O)OC)cc1	515441519	UAAREHKKKKJHBK-CQSZACIVSA-N	413.452	-0.264	30	20	HBED	
COCCCS(=O)(=O)NCC(=O)N1CCN(c2snc(C)c2C#N)CC1	584752256	XDYHCLVRVOFLQT-UHFFFAOYSA-N	401.514	-0.072	30	20	HBED	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C(=O)N1CCO[C@@H](C#N)C1	609283100	YPMPEUNJBCBETR-AWEZNQCLSA-N	422.463	-0.295	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C(C)C)c2)c(=O)n1CCOC	732795451	IAFPJRLUVGKDKG-UHFFFAOYSA-N	419.507	-0.401	30	20	HBED	
CN1CCN(C(=O)C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)CC1=O	749736732	DQWYAMSICOCRSY-HKWRFOASSA-N	421.479	-0.262	30	20	HBED	
C#CCOc1cc(F)ccc1NC(=O)C(=O)Nc1cnn(CC(=O)NCCO)c1	762535608	HOBMINQZFLWZOL-UHFFFAOYSA-N	403.370	-0.280	30	20	HBED	
NC(=O)c1cn(C2CN(C(=O)CCC/N=C3/NS(=O)(=O)c4ccccc43)C2)nn1	779548725	HLUADJVICONRRI-UHFFFAOYSA-N	417.451	-0.721	30	20	HBED	
C[C@@H](C(=O)NS(=O)(=O)CCS(=O)(=O)c1ccc(F)cc1)n1cnc(C#N)n1	798835314	GKRLPCLQUAUQII-JTQLQIEISA-N	415.428	-0.230	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)[C@@H]1CCCO1	809308884	KRQYWPJEKLILLZ-ROUUACIJSA-N	419.503	-0.042	30	20	HBED	
C#CCCS(=O)(=O)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC	810781634	GLQSHHQZFIPELA-UHFFFAOYSA-N	416.477	-0.201	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccccc2F)c(=O)n1CC(=O)N(C)C	918729715	HLTOFDRWVNFNMJ-UHFFFAOYSA-N	414.462	-0.058	30	20	HBED	
Cc1nc(C(=O)OCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)ccc1C#N	1115840350	IGWVHAUPOJVPMU-HNNXBMFYSA-N	406.464	-0.250	30	20	HBED	
C[C@@H](C#N)CN(C)S(=O)(=O)NC1CCN(S(=O)(=O)c2cnn(C)c2)CC1	1256594142	FBRIXGDNMVBGEL-LBPRGKRZSA-N	404.518	-0.501	30	20	HBED	
CC1(C)NC(=O)N(CCCNC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1=O	1339131338	ROMUEECUKJZMRO-UHFFFAOYSA-N	407.452	-0.438	30	20	HBED	
CC(=O)N1CCN(CCn2c([C@H]3CCC(=O)N3)nnc2N2CC[C@](F)(C#N)C2)CC1	1749883485	XLCQPVWUMIVENP-BEFAXECRSA-N	418.477	-0.165	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CC[C@@]2(C1)CN(C(=O)Cn1cncn1)CCO2	1779064688	LZPYMOWIOAKFEL-HXUWFJFHSA-N	401.467	-0.193	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)c3nn[nH]c3C(F)(F)F)C2)C1	1780365075	DIBMXLSRLYRPCB-CQSZACIVSA-N	401.301	-0.645	30	20	HBED	
C#CCCCC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CN(C)C(=O)C(=O)O)C2	1782190713	KHYNYYQQDROHDO-FOIQADDNSA-N	407.467	-0.153	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N1CC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1783926519	HBKZMCFDZAJKNM-LAAGDHCCSA-N	424.498	-0.096	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CC[C@@H](N)C(N)=O)[C@H]3C2)c1	1786890542	WURANZSUTLAVPY-AYDFFVQHSA-N	402.455	-0.928	30	20	HBED	
C=CC[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CNCP(=O)(O)O)C[C@@H]21	1790828130	KVGXOUMHMXQOTL-AJNGGQMLSA-N	403.416	-0.097	30	20	HBED	
CCS(=O)(=O)CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)ON=C(C)C)C2	1793319297	RCRGGTVVZXMYIS-HGTKMLMNSA-N	403.501	-0.188	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)[C@@H]1SC(=N)NC1=O)C2	1793342670	LTBMGIYSWLBHCE-DEPYFDJDSA-N	422.507	-0.583	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797742387	YMBRXRUVABSHLA-LHYDIOPLSA-N	408.503	-0.505	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1=NNC(=O)C1)C2	1797784057	HXZCRAOIJCFEHG-ZSBFGKGUSA-N	402.451	-0.850	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C/N=C/c1ccco1	1797837717	JFXACIGAIITVNY-WKORZCDLSA-N	402.451	-0.021	30	20	HBED	
O=C(O)C#CC(=O)NC[C@H]1CCN(C(=O)c2cc(C(=O)O)ncn2)[C@@H]1c1cccnc1	1812874885	NJHYVOKQDVMWGV-FZKQIMNGSA-N	423.385	-0.023	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)C(F)(F)F)C2)C1	1830064122	FZQLSFPLHFDAMN-MRXNPFEDSA-N	420.388	-0.329	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)n3cnnn3)C2)C1	1831438637	UQGOVXDVNACCTN-IIDMSEBBSA-N	408.459	-0.718	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCCC3=O)CCO2)C1	1835406351	ZOZCAPISMCWZEG-UZLBHIALSA-N	409.483	-0.344	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3nccn3C)C2)C1	1839174366	XPDJAEPEOWNFGI-FQEVSTJZSA-N	420.466	-0.001	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)COC(=O)C(F)(F)F)C2)C1	1840161401	NRZVBHQECUBQCI-YGRLFVJLSA-N	414.402	-0.133	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3cnn(C)c3)CCO2)C1	1840463606	RGWLSBSRMVOIAO-OXQOHEQNSA-N	404.467	-0.543	30	20	HBED	
N#Cc1ccc(O[C@@H]2CCN(CC(=O)NC(=O)N[C@@H]3CCS(=O)(=O)C3)C2)nc1	428821055	WGDQPFJZXGHOQQ-ZIAGYGMSSA-N	407.452	-0.581	30	20	HBED	
CCS(=O)(=O)N1CC(CNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1	438920855	ORDMIUOANKSXCI-UHFFFAOYSA-N	414.509	-0.110	30	20	HBED	
Cn1ccc(=O)n(CCCNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)c1=O	468178838	QIKJNRSXJMBXQA-UHFFFAOYSA-N	419.463	-0.441	30	20	HBED	
CN1CCN(C(=O)CCNC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1	495505617	KWFIHWXZIXGTCG-UHFFFAOYSA-N	407.496	-0.541	30	20	HBED	
C=CCn1c([C@@H]2COCCO2)nnc1N1CCN(C(=O)C(=O)N2CCCC2)CC1	508907106	KQTFEISHECHBCO-HNNXBMFYSA-N	404.471	-0.177	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccnn2CC)c(=O)n1C[C@H]1CCOC1	512725538	NUYAWKSHHNASIC-CQSZACIVSA-N	413.503	-0.032	30	20	HBED	
COC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)C(=O)N2CCO[C@@H](C#N)C2)cc1	520700486	QIIBMRXWLRSJJS-OCCSQVGLSA-N	410.452	-0.311	30	20	HBED	
COC(=O)[C@H]1[C@H](C(=O)OC)[C@H]2CC[C@H]1N2C(=O)C(=O)Nc1cc(C)nn1CCC#N	525907650	YRHXXACYGPBMJG-QHSBEEBCSA-N	417.422	-0.005	30	20	HBED	
C[C@H]1CN(C(=O)Cn2cc(NC(=O)NCCn3cnc(C#N)n3)cn2)C[C@H](C)O1	554260101	STRAZMIWBLACFH-STQMWFEESA-N	401.431	-0.196	30	20	HBED	
COCCO[C@H]1C[C@H](CO)CN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1	576674635	JMEDJWSKZVYNMU-HOTGVXAUSA-N	411.480	-0.291	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1CCSC	763465586	KJDVYHCBOWDZMH-UHFFFAOYSA-N	406.533	-0.123	30	20	HBED	
N#Cc1c(F)cccc1S(=O)(=O)N[C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	780760038	LWLLUMMGTUQYPW-UONOGXRCSA-N	403.457	-0.527	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)[C@@H](C#N)C(=O)NCc2ccccc2)n(C)c1=O	916885941	HJHDRYUYCLEKFN-CQSZACIVSA-N	408.418	-0.151	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1	1624104050	KEWJQKNDONZUPL-CHWSQXEVSA-N	424.479	-0.179	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1778956083	ZCWZFYFXMQMPOS-QRWLVFNGSA-N	422.530	-0.194	30	20	HBED	
C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@@H](Cc1cnc[nH]1)NC(C)=O)C2	1781697204	ZFUUJCJDJPUCPT-MBOZVWFJSA-N	401.467	-0.396	30	20	HBED	
C=C(C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CC(=O)NC3=O)[C@H]2C1)C(F)(F)F	1785032033	HXDWUXQYJMNAOP-SRVKXCTJSA-N	418.372	-0.364	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CCO[C@@]2(CCN(C(=O)CNC(N)=O)C2)C1	1785632695	AIEUQFRSAYGDSZ-LJQANCHMSA-N	401.423	-0.565	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)C#N)C2)[C@H]1SC(=N)NC1=O	1796421828	GHTDLKHFHFHCRJ-UJPOAAIJSA-N	407.496	-0.072	30	20	HBED	
CCC(=O)N[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797740644	WTIHEDXOROQRRM-HSHPTBHGSA-N	407.515	-0.038	30	20	HBED	
C#CC(=O)N1CC[C@@H](CNC(=O)CN2CCS(=O)(=O)CC2)[C@H]1c1cccnc1	1804197154	DLRNEASZYKUWSA-QFBILLFUSA-N	404.492	-0.549	30	20	HBED	
CC(=O)c1cc(C(=O)NC2CCN(C3CCN(C(=O)C#CC(=O)O)CC3)CC2)n[nH]1	1834068800	FBIKSRYIKYATIA-UHFFFAOYSA-N	415.450	-0.115	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cn(C)cn1)CCO2	1834440352	MZJCUGBBHNIQNL-FBQMEGEOSA-N	417.466	-0.652	30	20	HBED	
Cc1ccc(=O)n(C(C)(C)C(=O)N2CCOC[C@@]3(CN(C(=O)CC#N)CCO3)C2)n1	1834761039	PKNVUXCHUHPIGE-HXUWFJFHSA-N	417.466	-0.343	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CCOC[C@]2(C1)CN(C(=O)c1nc[nH]n1)CCO2	1836351553	DYOMRMCMQFKOMH-CLZMWAQISA-N	422.442	-0.596	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc[n+]([O-])cc3)CCO2)C1	1838336371	DUFCCXAHOAFVKK-DYESRHJHSA-N	419.478	-0.037	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cnc[nH]3)C2)C1	1839173608	BGNDNTBYLCXRML-FQEVSTJZSA-N	420.466	-0.082	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)C3CCN(C(=O)OCC)CC3)C2)C1	1839811879	UJKJRCAANCRRPA-HXUWFJFHSA-N	407.467	-0.056	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840043499	BRUUFTADBNSCLO-LJQANCHMSA-N	408.407	-0.960	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)CC(C)=O)CCO2	1840126498	DQRZMDXDFCIARK-WUDFEMJASA-N	421.494	-0.084	30	20	HBED	
C[C@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1)n1cnnn1	1840480214	KOFVWXLAOGBTFQ-RDTXWAMCSA-N	403.443	-0.616	30	20	HBED	
C=C[C@](C)(CCOC)C(=O)N1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	438023282	KHFWIJQMHAZPSO-CRAIPNDOSA-N	401.529	-0.337	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)N1CCN(C(=O)Cn2cnnn2)CC1	481504804	XGJRYCRMDBVHME-UHFFFAOYSA-N	414.426	-0.054	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(c2cnn(C)c2)C(=O)C1	482855182	HGDLRWDQZUCXES-CYBMUJFWSA-N	416.463	-0.166	30	20	HBED	
COCC(=O)N1CCC(NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1	489092970	HNHQNIABCIAZFO-UHFFFAOYSA-N	408.480	-0.068	30	20	HBED	
N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CCN3C(=O)NC(=O)[C@H]3C2)CC1	492781299	BSJBQXOQAUWNBO-DLBZAZTESA-N	414.441	-0.229	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N(C)[C@@H]1CCN(S(C)(=O)=O)C1	561064614	MZRVCUZPTKHTDW-TZMCWYRMSA-N	414.509	-0.283	30	20	HBED	
COCCN1CC[C@H](NC(=O)C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)C1	588094782	IMOXGXMAFWKDFU-HNNXBMFYSA-N	416.482	-0.091	30	20	HBED	
Cn1cc(C(=O)OCC(=O)Nc2c(C#N)cnn2-c2ccccc2)c(=O)n(C)c1=O	735151810	QZLLEWFTOSMPIM-UHFFFAOYSA-N	408.374	-0.063	30	20	HBED	
C[C@H](C(=O)OCC(=O)N(CCC#N)CCC#N)N1C(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	745443084	CFNKFTRVTNFSFV-UVQHHTHUSA-N	402.407	-0.264	30	20	HBED	
CCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccn(C)c2)c1=O	763447589	ZUFLYGRZERZRLW-UHFFFAOYSA-N	415.519	-0.780	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(C(N)=O)cc1	783616233	DXWPIPJUNDYJGT-NSHDSACASA-N	403.482	-0.831	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CNS(=O)(=O)c2cccc(C(C)=O)c2)CC1	810343557	KIYATJGBFSLRSR-UHFFFAOYSA-N	420.491	-0.939	30	20	HBED	
CN(CCNS(C)(=O)=O)C(=O)CC[C@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O	1318812625	LNXONHVCLJWYCN-CQSZACIVSA-N	407.452	-0.229	30	20	HBED	
CN1CCN([C@@H](CNC(=O)Cn2cc(C#N)c(O)nc2=O)c2cccs2)CC1	1464891423	ULEVAIKFPUFBJF-AWEZNQCLSA-N	402.480	-0.013	30	20	HBED	
CCN1CCN([C@H](C)Cn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)CC1	1547703064	XSAIWRUTVCDBRH-BRWVUGGUSA-N	416.530	-0.016	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)c3cccn(C(F)F)c3=O)C2)C1	1779363720	XHLADUOZRWUMBC-GOSISDBHSA-N	409.345	-0.225	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@@]2(CN(C(=O)CN3CCN(C)CC3)CCO2)C1	1781394916	KMXWDZLSPKBAMD-FXAWDEMLSA-N	409.531	-0.135	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(O)no3)[C@H]2C1	1788973403	AGCYGZGHSKFXRX-BVZLNYOGSA-N	404.423	-0.168	30	20	HBED	
C=CCC(CC=C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@@H]1NC(=O)NC1=O)C2	1792921818	GZIYASQAUWBUJV-IVSAIRAKSA-N	404.467	-0.058	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCc1nc(N)n[nH]1)C2	1799394508	JHTIQTCDTLHLTO-JFILPPLUSA-N	407.475	-0.290	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@@H](CNC(=O)CNC(=N)N)[C@H]1c1cccnc1	1807054398	CYKSJXYEEUNFGO-YLRDJVGTSA-N	413.482	-0.571	30	20	HBED	
C#CC(=O)NC[C@H]1CCN(C(=O)CN2CCS(=O)(=O)CC2)[C@H]1c1cccnc1	1812524990	HRHPQAZLMJKZBM-APWZRJJASA-N	404.492	-0.549	30	20	HBED	
CNC(=O)CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cccc(C#N)c3)C2)C1	1831276451	OKYHZNDNXWAAPS-HXUWFJFHSA-N	400.435	-0.236	30	20	HBED	
CC(C)N1CCC(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)CC1	1832416093	MPVKSSMZMMQMDE-OAQYLSRUSA-N	421.494	-0.349	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)COC(=O)C(F)(F)F)CCO3)C2)CC1	1837316879	GWRHLUAQIPFFAM-MRXNPFEDSA-N	419.356	-0.148	30	20	HBED	
Cn1nncc1C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837441012	MVIMDWRVJRAADH-CIPMJJFUSA-N	419.486	-0.643	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)n1nc(C)ccc1=O)CCO2	1837659066	OJHPGQJKYCLISK-HXUWFJFHSA-N	402.451	-0.624	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1nccnc1C(N)=O)CCO2	1838330832	JWDPDXGKTRNZJK-FQEVSTJZSA-N	415.450	-0.551	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1C[C@@]13C(=O)Nc1ccccc13)CCO2	1840038054	GIOLEPUMDGYRTQ-SSKFGXFMSA-N	409.442	-0.014	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccn(C(F)F)n3)C2)C1	1840042165	FMWQBAFIUCFDPY-KRWDZBQOSA-N	412.349	-0.564	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCSCC3)C2)C1	1840156077	HWEGOQOUHTZBLA-WMLDXEAASA-N	403.570	-0.190	30	20	HBED	
C=CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](Cc1cnc[nH]1)NC(C)=O)CCO2	1840372029	NSJARXJRPVWKGT-XLIONFOSSA-N	419.482	-0.511	30	20	HBED	
C[C@@H]1CCC[C@H](NC(=O)CN2CCN(S(=O)(=O)N3CCO[C@H](C#N)C3)CC2)C1	410163761	ZWLMADFWNVJEHS-IXDOHACOSA-N	413.544	-0.232	30	20	HBED	
N#Cc1ncn(CCNC(=O)C(=O)N2C[C@H](C[C@H]3COCC(=O)N3)c3ccccc32)n1	508343408	RJWJZSUKWBCBSS-KBPBESRZSA-N	423.433	-0.699	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)NC[C@@H](C)CNS(=O)(=O)N(C)[C@H](C)CC#N	549945452	CAMVDQUFZQERQX-BTTYYORXSA-N	408.550	-0.241	30	20	HBED	
CC[C@H](C)NC(=O)CCNC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1	560289643	WVEZDUGNJMZGJR-ZDUSSCGKSA-N	403.487	-0.330	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)NCC(=O)NCC#N	581269423	OFPARFBHNVPGFT-UHFFFAOYSA-N	411.440	-0.523	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2ccc3c(c2)CCO3)c(=O)n1CC(N)=O	608911247	VOLCJISLQCYOQH-UHFFFAOYSA-N	410.455	-0.888	30	20	HBED	
N#Cc1ccc(C(=O)NCC(=O)OCC(=O)N2CCN(c3cnccn3)CC2)cc1	727012590	JNUUVUFZOYEKRZ-UHFFFAOYSA-N	408.418	-0.030	30	20	HBED	
COCC(=O)N1CCN(C(=O)C[C@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1	742549295	VLAPDSHYUIMAII-ZDUSSCGKSA-N	408.480	-0.179	30	20	HBED	
CCN(CC)C(=O)CN1CCN(C(=O)NCCN/C(O)=C2\N=CC=CC2=O)CC1	745814347	XUZUXSQNTBVCLN-ISLYRVAYSA-N	406.487	-0.292	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cc(S(=O)(=O)N(C)C)c(C)o2)CC1	753608684	LQAJZGRAGKWNIJ-UHFFFAOYSA-N	410.496	-0.264	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)Nc2ccc(C(=O)N(C)C)cc2)CC1	761030694	JRELAIIQRRHAKY-UHFFFAOYSA-N	407.496	-0.588	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCN/C(O)=C1\N=CC=CC1=O	765489134	LCEUWYDQSLLVQN-XCHVRBFASA-N	417.447	-0.132	30	20	HBED	
O=C(CNS(=O)(=O)c1c(F)cccc1F)NCCN/C(O)=C1\N=CC=CC1=O	773956940	QNISJMUVGSJNTI-JQIJEIRASA-N	414.390	-0.114	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)NC1CN(C(=O)OC(C)(C)C)C1	804747714	NBGUDEKNTJLWKG-UHFFFAOYSA-N	405.459	-0.010	30	20	HBED	
CC(C)(C)OC(=O)N1CC(NC(=O)CCN/C(O)=C2\N=CC=CC2=O)(C(N)=O)C1	807927479	KCGJWVSIHXBMPV-BUHFOSPRSA-N	407.427	-0.506	30	20	HBED	
COc1ccc(CNC(=O)C(=O)NCCNS(=O)(=O)Cc2ccon2)cc1C#N	809010845	IXRNMCHMSHTHRE-UHFFFAOYSA-N	421.435	-0.593	30	20	HBED	
Cn1c(=O)c2nc(Br)n(CC(=O)N(CCC#N)CCC#N)c2n(C)c1=O	913076705	UDZQUIMJWXEYCB-UHFFFAOYSA-N	422.243	-0.148	30	20	HBED	
C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)C(=O)N(C)CCC#N	914668630	VSTYAUQKYKOXFB-ZDUSSCGKSA-N	422.463	-0.276	30	20	HBED	
N#C[C@@]1(F)CCN(c2nnc([C@H]3CCC(=O)N3)n2CCC(=O)N2CCOCC2)C1	1770727712	JUXABNWXDLAENC-ACJLOTCBSA-N	405.434	-0.080	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ccc(O)nn3)C[C@@H]21	1783530104	FVYDDPWOZIGPIZ-BQYGTXGQSA-N	415.450	-0.366	30	20	HBED	
C[C@H](NNc1ccccc1)C(=O)N1CCO[C@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783557198	XYBVKXOACMKENX-YWZLYKJASA-N	400.435	-0.091	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3CCC(=O)NC3)[C@H]2C1	1783628662	XCEOTABZGQMIBK-QZWWFDLISA-N	419.526	-0.226	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC3CC3)[C@H]2C1	1784382264	OXVYBQMJBOVCQW-IWCQGFGOSA-N	411.524	-0.293	30	20	HBED	
C[C@@H](C(=O)N1CC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1)n1cnnn1	1784597431	BQMQGYDGDPTLRF-WLJAYZHCSA-N	404.475	-0.464	30	20	HBED	
C=CCSCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@H]3NC(=O)NC3=O)C[C@@H]21	1785015622	LEUGSTJYGFPHTR-FQUUOJAGSA-N	410.496	-0.517	30	20	HBED	
N#Cc1ccc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CC[C@H](N)C(N)=O)[C@H]3C2)cc1	1786890111	KGXYKKHJGLKYPE-XSLAGTTESA-N	413.478	-0.256	30	20	HBED	
COC(=O)c1ccc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)cn1	1791075770	XIMYJUAZMOCABX-DZKIICNBSA-N	415.402	-0.451	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CN4C(=O)C=CC4=O)[C@H]3C2)c1	1791395387	RURMWHMAZKXOPV-DZKIICNBSA-N	411.418	-0.595	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCCC1=O)C2	1792485556	MDBLZPOJIZUKGO-XTLOUAGDSA-N	404.467	-0.943	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)OC(=O)OCC)C2	1792489947	BDMWJJPTSNCTMT-YSLAZENTSA-N	423.466	-0.004	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)C[C@H]1NC(=O)NC1=O)C2	1796042704	KQWLMSXKHYZYPR-XJFOESAGSA-N	404.471	-0.495	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)N(C)C(C)=O	1796455400	GABMTAPGNZBZHW-NYCLONFESA-N	409.483	-0.048	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)N1CCN(C)CC1)C2	1797714492	VGHCXTSVLLLVDH-OYSTVDSJSA-N	422.570	-0.215	30	20	HBED	
CC(C)(C)OC(=O)NC[C@H](O)CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CC#N)C2	1799364687	AKRQXTNHGPPFCZ-UMPJEAMMSA-N	410.471	-0.235	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CNC(=O)C1	1800527023	HVAXSNQCRUFYJL-MFCZKXCZSA-N	412.446	-0.337	30	20	HBED	
N#CC1(C(=O)N2CC[C@H](CNC(=O)C[C@@H]3NC(=O)NC3=O)[C@H]2c2cccnc2)CC1	1804344700	RPTDTWUJEZDQCS-IJEWVQPXSA-N	410.434	-0.011	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CS(=O)(=O)CC)CCO2	1831345371	ILZDHBHKGCQPQN-GOSISDBHSA-N	400.497	-0.319	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C(C)=O)[nH]n3)CCO2)C1	1833820389	CVTVQUIDRJXZIW-YWZLYKJASA-N	418.450	-0.279	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)CN4CCOCC4)CCO3)C2)CCC1	1835400087	QWWQUMOUGOIXEZ-HXUWFJFHSA-N	406.483	-0.531	30	20	HBED	
C#CCCC(=O)N1CCC(OC2CCN(C(=O)C[C@H]3NC(=O)NC3=O)CC2)CC1	1837118279	WSWWSUIUGOEQKH-MRXNPFEDSA-N	404.467	-0.004	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)COc3ccccc3)C2)C1	1840041322	FWUAKZPOIDFODS-HXUWFJFHSA-N	402.403	-0.390	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)CCCCC#N)CC2)C[C@@H](C)O1	111227375	HTUUQFNLNCFDOA-GASCZTMLSA-N	408.546	-0.018	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@]2(O)CCN(Cc3ccccc3)C2)C1=O	440508594	DUNJJIQGYUHAFJ-FQEVSTJZSA-N	400.435	-0.284	30	20	HBED	
CC[C@H](CNC(=O)CN=c1ccc(C#N)c[nH]1)NC(=O)CN=c1ccc(C#N)c[nH]1	497864698	YEZZPRJNRUDBHS-MRXNPFEDSA-N	406.450	-0.401	30	20	HBED	
CCN(C[C@H](CC(C)C)NC(=O)Cn1cnc(C#N)n1)C(=O)Cn1cnc(C#N)n1	514049068	JFLURPFPCXMSGP-AWEZNQCLSA-N	412.458	-0.307	30	20	HBED	
C=CCN(CC(=O)N1CCc2cc(S(N)(=O)=O)ccc21)[C@@H]1CCS(=O)(=O)C1	533388052	VMSJPQUWMIEFDG-CQSZACIVSA-N	413.521	-0.102	30	20	HBED	
C[C@@H](C(=O)N1CCOCC1)N1CCN(C(=O)C(=O)Nc2ccc(C#N)cn2)CC1	550490828	JQWCBGSLQUBFAH-AWEZNQCLSA-N	400.439	-0.717	30	20	HBED	
C=C(C)CN1CCC(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1	553408141	PSVJKROHOXTFST-NVQRDWNXSA-N	404.471	-0.110	30	20	HBED	
C=C(C)Cn1c([C@H](C)OCCOC)nnc1N1CCN(C(=O)Cn2cnnn2)CC1	559026351	PEJOQDSDOKTBIY-HNNXBMFYSA-N	419.490	-0.087	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2c(CC)nn(C)c2OC)CC1	581337667	UCLCWNZVGPQOLG-UHFFFAOYSA-N	406.487	-0.946	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)NCCCN2CCCS2(=O)=O)c1	589371705	WJYFCVQGHPHUBR-UHFFFAOYSA-N	400.482	-0.622	30	20	HBED	
CNC(=O)C[C@@H]1S/C(=N\Cc2ccc(S(N)(=O)=O)cc2)N(CCOC)C1=O	726402590	GVUYRLZDDVTOFC-LAVFMPCWSA-N	414.509	-0.084	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)CC1	728530761	RPAATNUIMMBZIH-MPGHIAIKSA-N	407.540	-0.394	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)CC1	728532598	DHSJEIFYAMMQDT-UHFFFAOYSA-N	401.492	-0.032	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc(CCNS(C)(=O)=O)cc2)CC1	728533256	ZBTHPQCKRUWXON-UHFFFAOYSA-N	406.508	-0.715	30	20	HBED	
CN1CCN(c2cc(CNC(=O)C(=O)NCCNc3ccc(C#N)cn3)ccn2)CC1	787199703	QXPRYPYGLUXNHI-UHFFFAOYSA-N	422.493	-0.055	30	20	HBED	
C#CCN(C)CCCNC(=O)C(=O)Nc1ccc(S(=O)(=O)N(C)C)c(OC)c1	815860617	TXVDNCBEKWXNRZ-UHFFFAOYSA-N	410.496	-0.045	30	20	HBED	
CC(C)NS(=O)(=O)NCC/N=C1/NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN12	849103924	GJUPHGREXHPXLR-CYBMUJFWSA-N	404.537	-0.301	30	20	HBED	
CCOC(=O)N1CCC(NC(=O)CCCNc2c(C#N)c(=O)n(C)c(=O)n2C)CC1	917067558	MACVPIOLTXIQPL-UHFFFAOYSA-N	420.470	-0.115	30	20	HBED	
Cn1cc(S(=O)(=O)NCC(=O)O[C@@H]2CCN(c3ccc(C#N)cc3)C2=O)cn1	919129567	RZFSTNHATBYJNK-OAHLLOKOSA-N	403.420	-0.081	30	20	HBED	
CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1	1503261573	YJOHBPAAELCMPA-STQMWFEESA-N	417.513	-0.656	30	20	HBED	
CC(=O)N1CCN(CCn2c(-c3cnn(C)c3)nnc2N2CCO[C@@H](C#N)C2)CC1	1741058369	MMYQRDJKCZBGEM-KRWDZBQOSA-N	413.486	-0.429	30	20	HBED	
CC(=O)N1CCN(CCn2c([C@@H]3CCOC3)nnc2N2CCO[C@H](C#N)C2)CC1	1760622416	JBBYMDIIRWXFLM-IAGOWNOFSA-N	403.487	-0.325	30	20	HBED	
O=C(CN(CCO)CCO)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC1CC1)C2	1781835737	KDONNQBVGGKIAQ-WIYYLYMNSA-N	407.511	-0.800	30	20	HBED	
O=C1CC[C@H](C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C/N=C/c2ccco2)CN1	1797835881	NVZYVOTXWSWHFS-ZPCIEXNKSA-N	402.451	-0.186	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCCC2(CCN(C(=O)CN(C)C(=O)C(=O)O)CC2)C1	1806006833	YGYFJJJZOJWDFK-HNNXBMFYSA-N	407.467	-0.201	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)OCC=C)C2)C1	1829762990	WWXJORCQBGPZNI-GFCSNGQLSA-N	421.494	-0.108	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)n1ccnc1)CCO2	1830973012	QGRBXHLFWCWBKN-HLIPFELVSA-N	404.467	-0.061	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ncn(C(C)C)n3)C2)C1	1831393320	XAWKNCDOJWGTRN-UZLBHIALSA-N	419.482	-0.033	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](CC)NC(C)=O)C2)C1	1831420117	RSCFQPBGDGCJIV-OXFYSEKESA-N	411.499	-0.051	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1831608847	JZNIFIUYUVSWPM-YJYMSZOUSA-N	403.439	-0.532	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cccn1C)CCO2	1833905862	XKUVCQUOLQEXGO-IZRJCCQOSA-N	416.478	-0.047	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CCOC[C@]2(C1)CN(C(=O)c1nc[nH]n1)CCO2	1836351561	DYOMRMCMQFKOMH-DHYXDHFXSA-N	422.442	-0.596	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(COCCN(C(=O)Cn3cccn3)C2)C1	1837442271	VKBDSLJHQXUERD-BOURKTIISA-N	418.498	-0.189	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)CCc4ccc(O)nn4)CCO3)C2)CC1	1839649870	ORLNFSRYXZMCDX-FQEVSTJZSA-N	415.450	-0.125	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC(F)(F)C3)C2)C1	1840040792	YIWIZODJLYNPGT-DYVFJYSZSA-N	400.378	-0.034	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)N1CCC(n2cc(C(=O)OC)nn2)CC1	409503853	ZIRHJATWEUOYHX-UHFFFAOYSA-N	400.461	-0.192	30	20	HBED	
CCN(C[C@@H](C)C#N)S(=O)(=O)NCCN(C)S(=O)(=O)N(CC)C[C@@H](C)C#N	410383337	CXGKMKPSAQYGPU-GJZGRUSLSA-N	422.577	-0.039	30	20	HBED	
Cc1cnn(C)c1C=c1sc(=C(C#N)C(=O)NC2CC2)n(C[C@@H]2CCOC2)c1=O	505667872	WQKXTIVCLFAINR-ZDUSSCGKSA-N	413.503	-0.230	30	20	HBED	
N#CC(C(=O)[C@H]1CCCOC1)=c1sc(=Cc2cccs2)c(=O)n1CC(N)=O	530317932	QGTUKGKPAVNQTB-NSHDSACASA-N	403.485	-0.045	30	20	HBED	
N#C[C@H]1CN(C(=O)C(=O)NCCNC(=O)c2cnccn2)CCN1Cc1ccccc1	568542683	GTNWWJFGJSBERS-KRWDZBQOSA-N	421.461	-0.441	30	20	HBED	
CS(=O)(=O)N[C@H]1CCCN(C(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)C1	589393536	FJXDCMDKUWNMEO-LBPRGKRZSA-N	417.451	-0.382	30	20	HBED	
Cc1nn(C)c(C)c1S(=O)(=O)N[C@H](C)C(=O)OCC(=O)N(CCC#N)CCC#N	745357296	ROOOLLZZPDJZSF-CYBMUJFWSA-N	424.483	-0.097	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CNC2(C(N)=O)CCCC2)CC1	746475942	WYQUEEMOXUUHCH-UHFFFAOYSA-N	419.507	-0.221	30	20	HBED	
C#CCNC(=O)C1CCN(CC(=O)N2CCN(c3ncnc4c3cnn4C)CC2)CC1	747818260	KZMYTACGPWOAIC-UHFFFAOYSA-N	424.509	-0.527	30	20	HBED	
C#CCN1CCN(C(=O)c2cc(S(=O)(=O)N3CCN(CC#C)CC3)c[nH]2)CC1	767302201	LJEYYHGGGUOPPD-UHFFFAOYSA-N	403.508	-0.655	30	20	HBED	
C[C@H](OC(=O)C/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CCC[C@@H](C(N)=O)C1	831249964	KSCQENDDFURWHR-NWDGAFQWSA-N	422.463	-0.619	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CC[C@@]2(CN(C(=O)/C=N/O[C@@H]3CCCCO3)CCO2)C1	1783176486	WIHMVHBXXWUAEW-QOXPWXBFSA-N	410.471	-0.130	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCSC(=N)N)C[C@@H]21	1783531446	YUCDYNPRLDXEJE-LSFZBXBFSA-N	423.539	-0.159	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H]1CC(=O)N(C3CCCC3)C1)CCO2	1783558492	ZCYQUZPXQISKEK-VFNWGFHPSA-N	417.462	-0.305	30	20	HBED	
CN(C)C(=O)NCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/N3CCCCC3)[C@H]2C1	1788600539	RKUJOVIABNNLOA-BJFWAEOESA-N	422.530	-0.291	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cn3ccncc3=O)[C@H]2C1	1790581428	HEIPMWKOUWMCIF-QAETUUGQSA-N	418.494	-0.204	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCc1ccc(O)nn1)C2	1793346297	JCVKLGLXKPVIFT-ZTENYAIWSA-N	402.451	-0.257	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1=NN(C)C(=O)CC1	1793782255	RPQXVYCRDOLSPL-OUHLQUODSA-N	417.466	-0.957	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CC#N)C3)C1	1799198525	QELXGNREDTVOAC-SVZOTFJBSA-N	422.482	-0.283	30	20	HBED	
N#CCCC(=O)NC[C@@H]1CCN(C(=O)CN(CCO)CCO)[C@H]1c1cccnc1	1806871470	KHNUPNUSZIZZTN-PXNSSMCTSA-N	403.483	-0.322	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)Cn2ccncc2=O)[C@@H]1c1cccnc1	1812345731	WWCVBYVOFGJYDI-QRWLVFNGSA-N	409.402	-0.568	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)Nc1cc([C@@H]2CCCCN2C(=O)C#CC(=O)O)[nH]n1	1819243968	MUVXHCGQSNLFAT-MEDUHNTESA-N	407.383	-0.446	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=C\C(=O)NCC=C)CCO2)C1	1829762662	MXGBMRCRPDHJSQ-KVANESHQSA-N	419.478	-0.661	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CNC(=O)O3)CCO2)C1	1831564136	YWCAXTUSVKGIAU-DCGLDWPTSA-N	401.485	-0.494	30	20	HBED	
Cc1cn(CC(=O)N2CCC(N3CCC(NC(=O)CC#N)CC3)CC2)c(=O)nc1O	1834403735	OSQRGIMUCYSXPT-UHFFFAOYSA-N	416.482	-0.257	30	20	HBED	
N#CCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc4n(n3)CCCNC4=O)C2)C1	1834760971	NZWZOXYKZICUIV-LJQANCHMSA-N	416.438	-1.000	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCO[C@@]2(COCCN(C(=O)Cn3ccnn3)C2)C1	1835098475	LMXGRLGQAUMSBT-NRFANRHFSA-N	409.446	-0.214	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1c[nH]c(=O)cn1)CCO2	1838633509	CLELYLHBSDEKKS-FQEVSTJZSA-N	420.466	-0.177	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)CN4CCOCC4)C3)C2)c1	1838734974	QUEGYVFQPJTEKT-FQEVSTJZSA-N	417.466	-0.711	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H]4[C@H]5COC[C@H]54)C3)C2)c1	1838742091	QJXCESPWDPGTJS-TXDAXLQXSA-N	400.435	-0.151	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)CC13CCCN1CCC3)CCO2	1839119493	UOJXBJDNLGMJCB-NRFANRHFSA-N	419.478	-0.451	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3nccn3)CCO2)C1	1839237509	NDAXUFCBPHNNPN-QAPCUYQASA-N	408.459	-0.465	30	20	HBED	
Nc1ccccc1/C=C/C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840042022	VTUDFSQAXCWRQF-YAQIIAKESA-N	413.430	-0.174	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC2(CCCN2C(=O)C2CCN(S(C)(=O)=O)CC2)C1	1843836715	DNJAONZVDRIDGU-HNNXBMFYSA-N	411.524	-0.100	30	20	HBED	
CCN(C[C@@H](C)C#N)S(=O)(=O)NC1CCN(S(=O)(=O)N2CCOCC2)CC1	410147299	JTHRBFHBSHSJEI-AWEZNQCLSA-N	423.561	-0.656	30	20	HBED	
Cc1nc(S(=O)(=O)N2CCN(S(=O)(=O)N(C)[C@H](C)CC#N)CC2)cn1C	509187473	PPQUZOYEURYGRO-GFCCVEGCSA-N	404.518	-0.486	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2cccc(N3CCS(=O)(=O)CC3)c2)C1=O	522989842	KWQAKCSZOOCUDX-UHFFFAOYSA-N	420.447	-0.163	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)N1CCN(c2cc(N3CCOCC3)ncn2)CC1	523451207	WSFIYJNORSGOTC-HNNXBMFYSA-N	403.487	-0.165	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)N1CCO[C@H](CNC(C)=O)C1	541364162	ZEGDOFCYEXYJNH-OAHLLOKOSA-N	404.423	-0.115	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCC(n3cnc(C(N)=O)c3N)CC2)CC1	551046420	GVEIZHGRHKHSGX-INIZCTEOSA-N	416.530	-0.107	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)NCC1(NS(=O)(=O)N(C)C[C@H](C)C#N)CCC1	560018791	RGMSLTIYOHDGQF-ZIAGYGMSSA-N	420.561	-0.239	30	20	HBED	
COCCN(C)CCNC(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	560939415	KGBKHCDITZJLFR-QGZVFWFLSA-N	401.467	-0.530	30	20	HBED	
C[C@@H](NC(=O)C(=O)N1CCN(C(=O)CN2CCOCC2)CC1)c1cccc(C#N)c1	587719508	RRYUBGAXLWLDNI-MRXNPFEDSA-N	413.478	-0.262	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(C[C@@H](O)COc1ccc(CC#N)cc1)C2	615629427	LHGQHXDDTXVDRK-MRXNPFEDSA-N	414.466	-0.545	30	20	HBED	
C=CCN(CC=C)C(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	616695495	OMNQAUNZRTUACA-UHFFFAOYSA-N	406.464	-0.054	30	20	HBED	
C=CCn1c(COC)nnc1N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1	669818039	BZOVQVYVMRWARD-UHFFFAOYSA-N	410.456	-0.187	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cccc(S(=O)(=O)NC(C)C)c2)CC1	728535603	AKRKFCIMUULEDN-UHFFFAOYSA-N	406.508	-0.120	30	20	HBED	
C[C@@H](CC(N)=O)NC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1	749750756	LVPQVNVYASTTNN-XOWCUBAISA-N	409.468	-0.182	30	20	HBED	
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NCCC#N	772930928	HFOPJHNTXQQVDZ-QMTHXVAHSA-N	403.844	-0.059	30	20	HBED	
CC(C)OCCCNC(=O)[C@@H](C#N)C(=O)c1cc2c(=O)n(C)c(=O)n(C)c2n1C	789402969	MSELEASTJRCXBQ-ZDUSSCGKSA-N	403.439	-0.171	30	20	HBED	
C#CCN1CCN(C(=O)[C@H]2[C@H](C)CC(=O)C[C@H]2C(=O)N2CCN(CC#C)CC2)CC1	791128699	HOXKZBPFQLPQQH-NRSPTQNISA-N	412.534	-0.227	30	20	HBED	
COCCCNC(=O)[C@@H](C#N)C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	916871906	YTNSALBPVQOVLE-HNNXBMFYSA-N	422.463	-0.718	30	20	HBED	
CNC(=O)N1CCN(c2nnc(-c3cccc(C#N)c3)n2Cc2nnn(C)n2)CC1	1748283426	ROKCHWRIWRPKNS-UHFFFAOYSA-N	407.442	-0.150	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1ccccc1-n1nccn1)CCO2	1783563363	PGUSOBZSXJIWQO-HXUWFJFHSA-N	409.402	-0.201	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC3CC3)[C@H]2C1	1784385572	UJYORXDTEJDOQW-CADBVGFASA-N	420.462	-0.126	30	20	HBED	
N#CC1(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)c4cc5n(n4)CCNC5=O)[C@H]3C2)CC1	1786259170	GZMPTJHEYHMANL-XEZPLFJOSA-N	412.450	-0.476	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)NS(=O)(=O)CC)C2	1793353659	BKTDJNSORPKWOD-DGXTUMSLSA-N	417.528	-0.505	30	20	HBED	
CS(=O)(=O)c1cncc(C(=O)N2[C@H]3CC[C@@H]2C[C@H](NC(=O)C#CC(=O)O)C3)c1	1794626458	QXHYJQWRXWCBLW-BTTYYORXSA-N	405.432	-0.175	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnn2cccnc12	1797365298	VXDZGUFRASYSOI-KQLJBOCNSA-N	424.461	-0.209	30	20	HBED	
CN(C)C(=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1n[nH]c2ccc(C#N)cc12	1799883209	BCOFBECEDUHYKO-YWVIFJGQSA-N	410.434	-0.274	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C12CC(C(=O)OC)(C1)C2	1800702539	SADLDJCXTYASOT-MXLCDPAISA-N	404.463	-0.042	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnn3cccc(F)c13)C2	1800779041	MTTFIQZCKAWZRD-DPIQGUFMSA-N	400.366	-0.235	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@]2(COCCN(C(=O)c3nc4ncccn4n3)C2)C1	1831213502	OJQXGXOXUARXOB-HXUWFJFHSA-N	410.434	-0.392	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CSc3nc[nH]n3)C2)C1	1831402705	PJQBIXBRYKTIOI-RDTXWAMCSA-N	423.495	-0.609	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)n3cnnn3)C2)C1	1831498404	MRAHJORNRNOAIP-ZQIUZPCESA-N	412.516	-0.355	30	20	HBED	
Cn1cnc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#Cc4ccccc4)C3)C2)n1	1833880651	UNWKSENLFMDUPB-OAQYLSRUSA-N	409.446	-0.063	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)[C@@H]3CCC(=O)N3)CC2)CC1	1834525572	BMUPKQVSPJJYFK-QAPCUYQASA-N	404.511	-0.125	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)CCn4cncn4)C3)C2)c1	1838741878	GLAZTGDVTMLROC-IBGZPJMESA-N	413.438	-0.362	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc3ccnn3c1)CCO2	1839571461	UNVZYFFIKGOVJC-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](CCN)NC(=O)OC(C)(C)C)C2)C1	1839807143	UXDXKLGSKCFKOT-FOIQADDNSA-N	424.498	-0.682	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@@]2(COCCN(C(=O)C[C@@H](NC)C(=O)O)C2)C1	1839887745	ORRATHUYVJQLCL-CXAGYDPISA-N	419.425	-0.283	30	20	HBED	
CCc1[nH]nc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1Cl	1840041851	KZBQFZJVZXCXCK-GOSISDBHSA-N	424.841	-0.217	30	20	HBED	
C=CCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc4n(n3)CCCNC4=O)C2)C1	1840173802	RWCMSKYCPGNHBE-HXUWFJFHSA-N	417.466	-0.337	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2)n1cncn1	1840815804	HBDHSUBSDXVQER-KXBFYZLASA-N	402.455	-0.011	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)[C@@H](C)NS(=O)(=O)CC)C2	1841053055	RXOBMXNMFJDEEF-WBTMPAOCSA-N	412.512	-0.624	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCCC[C@H]3CNS(C)(=O)=O)CC2)o1	29721130	LDOYFLFLUFSAJX-HNNXBMFYSA-N	424.527	-0.093	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)NCCCOCC)sc(=Cc2ccnn2C)c1=O	502016882	PYZJSPOZSSAFOG-UHFFFAOYSA-N	401.492	-0.125	30	20	HBED	
N#Cc1cccc(NC(=O)C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c1	518142592	NUUMRLRIXKZWMQ-UHFFFAOYSA-N	407.452	-0.782	30	20	HBED	
Cc1cc(C(=O)N(C)CCCc2[nH]nc(N)c2C#N)nc2c1c(=O)n(C)c(=O)n2C	539356231	SBBHHGKYANQHEM-UHFFFAOYSA-N	410.438	-0.178	30	20	HBED	
CN(C)C(=O)Cn1cnc(NC(=O)C(=O)N2CCN(c3ccccc3C#N)CC2)n1	543924976	BZCCSPZSNNHYGP-UHFFFAOYSA-N	410.438	-0.475	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c(F)c1	547712078	RLODRCOBGITUKT-KGLIPLIRSA-N	403.457	-0.527	30	20	HBED	
CN(C)c1ncc(CNC(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)n1C	554184496	RCGQVHLBPHFGFO-QGZVFWFLSA-N	423.477	-0.109	30	20	HBED	
CC(C)CNC(=O)C(C#N)=c1sc(=Cc2ccccc2F)c(=O)n1CC(N)=O	608911645	NHQQHWLKCQPVTB-UHFFFAOYSA-N	402.451	-0.191	30	20	HBED	
COc1ncnc(OC)c1C(=O)NCC#CCNC(=O)c1c(OC)ncnc1OC	681339446	MXNWXSRKHWSHLS-UHFFFAOYSA-N	416.394	-0.536	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@H](C(=O)N2CCC[C@H](C(N)=O)C2)C(C)C)C1=O	726042366	IIRHBGRKXUZOJJ-JSGCOSHPSA-N	422.438	-0.745	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CSCc2cc(=O)n3ccsc3n2)CC1	728533121	BCQTYJKCEDUPPR-UHFFFAOYSA-N	419.532	-0.117	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)cc1	728551451	DLIAZELNQOWFTB-UHFFFAOYSA-N	418.519	-0.022	30	20	HBED	
Cc1cc(C(=O)OCC(=O)N(CCC#N)CCC#N)nc2c1c(=O)n(C)c(=O)n2C	738856638	XGVMTBJZIOFOHC-UHFFFAOYSA-N	412.406	-0.247	30	20	HBED	
COCCn1cc(C=c2sc(=C(C#N)C(=O)N3CCSCC3)n(C)c2=O)cn1	743727228	FWIDJNGXGYZDJK-UHFFFAOYSA-N	419.532	-0.632	30	20	HBED	
C=CCNC(=O)NC(=O)COC(=O)[C@H](CCC(N)=O)N1C(=O)c2ccccc2C1=O	745385320	AGHPDLQUMHTGGC-ZDUSSCGKSA-N	416.390	-0.528	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)c3cc(C(N)=O)cn3C)CC2)o1	756693632	UNPKQFAOJAGHQL-UHFFFAOYSA-N	400.395	-0.202	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N2CCSCC2)sc(=Cc2ccn(C)c2)c1=O	763436495	HMKCUVNBDQGFIM-UHFFFAOYSA-N	418.544	-0.027	30	20	HBED	
N#CCN1CCC(OC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)CC1	770784866	ZPXUVNYGDUJXTG-UHFFFAOYSA-N	406.464	-0.048	30	20	HBED	
CCOC(=O)[C@H]1CN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC12COC2	1177117925	BUVPIPFMQQCGCG-CYBMUJFWSA-N	407.448	-0.237	30	20	HBED	
CCOC(=O)C1([S@@](C)=O)CCN(S(=O)(=O)N(CCC#N)CCOC)CC1	1190429140	LBXCSSSEMJTJNJ-RUZDIDTESA-N	409.530	-0.131	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC1	1328997139	GBISFPMPMJOCDC-UHFFFAOYSA-N	407.515	-0.567	30	20	HBED	
CNC(=O)[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2Cc2cnnn2C)CCO1	1618690220	MTNGQVYJEVSBQU-MRXNPFEDSA-N	407.438	-0.055	30	20	HBED	
CN1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCO[C@H](C#N)C2)CC1	1665530016	NEISFBQOZGVQJH-MSOLQXFVSA-N	421.523	-0.570	30	20	HBED	
N#C[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2CC(=O)NCC(F)(F)F)CCO1	1731187045	WTMYHJVBVISFSS-NSHDSACASA-N	415.376	-0.079	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)C(F)(F)C(F)(F)C(=O)O)CCO2	1783558527	ZEXANFYUAZRKAW-ZDUSSCGKSA-N	410.276	-0.741	30	20	HBED	
CC(=O)N1CCN(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC4CC4)[C@H]3C2)CC1	1784384995	BZRDQDMLRBREMI-UFYCRDLUSA-N	416.522	-0.456	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)Cn3cc(C)c(O)nc3=O)C2)C1	1785352543	ZTXKDTVPPPLZPB-YWZLYKJASA-N	418.450	-0.874	30	20	HBED	
N#CCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc4n(n3)CCCNC4=O)[C@H]2C1	1788257005	URRWLSJYMDFLGC-XEZPLFJOSA-N	400.439	-0.476	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CC(=O)NC3=O)C[C@@H]21	1788572065	ZIKRNNIJDKDJBT-ZQDZILKHSA-N	422.482	-0.909	30	20	HBED	
C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3ccc(-n4c(O)nnc4O)cc3)[C@H]2C1	1789273378	KBBOYCGDZLFXDK-BPUTZDHNSA-N	411.418	-0.095	30	20	HBED	
O=C(C#CC1CC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc3n(n1)CCCNC3=O)C2	1793258338	IBSUIQAQPNDDBG-CCWDJLKJSA-N	411.462	-0.367	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(O)nc(O)n1)C2	1799391294	MAFKEQJDSPRBID-OHTBPHCPSA-N	407.427	-0.108	30	20	HBED	
O=C(O)C#CC(=O)Nc1cc([C@H]2CCCCN2C(=O)c2cc(=O)n3[nH]cnc3n2)[nH]n1	1822200343	JZYHNAUZPYNWDB-GFCCVEGCSA-N	424.377	-0.465	30	20	HBED	
O=C(O)C#CC(=O)N[C@H]1CCc2nc(NC(=O)CNC(=O)C(F)(F)F)sc2C1	1826146199	PJVHHIGFAWGRTB-ZETCQYMHSA-N	418.353	-0.178	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)ncn3)C2)C1	1831386679	BYUXCDKSYCKINL-LIRRHRJNSA-N	404.423	-0.710	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)n3cnnn3)C2)C1	1831413569	ARAFVBDKAPAAFD-LPHOPBHVSA-N	422.486	-0.327	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)CC[C@@H](N)C(N)=O)CC2)CC1	1834733982	MJLRXEFPLKCGID-CRAIPNDOSA-N	423.558	-0.258	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCC(=O)N3)C2)C1	1837397747	SQBSRSREBOELAC-STXHMFSFSA-N	409.483	-0.706	30	20	HBED	
CN(CC(=O)N1CCC(OC2CCN(C(=O)CCC#N)CC2)CC1)C(=O)C(=O)O	1837794865	DEGPDIZRJKLSCT-UHFFFAOYSA-N	408.455	-0.168	30	20	HBED	
Cc1nnc(CC(=O)N2CCOC[C@@]3(C2)CN(C(=O)c2cc(C#N)c[nH]2)CCO3)o1	1838736227	RMCOEMLTILKSPX-LJQANCHMSA-N	414.422	-0.110	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc(O)[nH]3)C2)C1	1839227739	XLFUAXSCYYOTPL-FZKQIMNGSA-N	409.443	-0.014	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cncn3)C2)C1)C(F)(F)F	1839892352	JALAUTFVDCVSNJ-HNNXBMFYSA-N	403.361	-0.147	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cn4ccsc4n3)C2)C1	1840042215	GZZQNODWLZCPTK-GOSISDBHSA-N	418.431	-0.446	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](N)Cc3cscn3)C2)C1	1840160870	VSERJWGPHADNTF-HACGYAERSA-N	414.553	-0.212	30	20	HBED	
C[C@H](Oc1ccccn1)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840427281	AHVLGEGMMDJMRT-YWZLYKJASA-N	417.418	-0.607	30	20	HBED	
Cc1nccn1[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840492995	OTUKYVHPJGVYSM-KUHUBIRLSA-N	404.423	-0.703	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840814855	JDIJAIJGDQPCMB-YWZLYKJASA-N	404.467	-0.243	30	20	HBED	
CN(CCOc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)N1CCO[C@@H](C#N)C1	431639561	YIOCGLLNSZCLGW-ZDUSSCGKSA-N	404.470	-0.886	30	20	HBED	
N#Cc1cccc(-c2csc(NC(=O)C(=O)N3CCN4C(=O)C(=O)NC[C@@H]4C3)n2)c1	442005244	SHKSGBLKRPFEMV-CYBMUJFWSA-N	424.442	-0.211	30	20	HBED	
N#Cc1c(F)cccc1-n1ccc(NC(=O)C(=O)N[C@H]2CCCN(CCO)C2=O)n1	442302222	ZWYJARNBCKYVJL-AWEZNQCLSA-N	414.397	-0.079	30	20	HBED	
N#C[C@H]1COCCN1CC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1	471234113	HKZTZDSXHGOLLW-INIZCTEOSA-N	408.480	-0.452	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)N1CCN(c2ccc(S(N)(=O)=O)cc2)CC1	509934476	KZVMJBUUKKYWNX-ZDUSSCGKSA-N	401.514	-0.065	30	20	HBED	
CCCN(CC(=O)N1CCN(c2oc(C)nc2C#N)CC1)[C@H]1CC(=O)N(C)C1=O	566808913	HESQWHXCAFEKJR-HNNXBMFYSA-N	402.455	-0.027	30	20	HBED	
COC(=O)C[C@@H](C)N1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	575223253	PASXVSIALBDPGY-CQSZACIVSA-N	408.480	-0.068	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cccc([C@@]3(C)NC(=O)NC3=O)c2)CC1	769020463	DQHGGBMTKSSSFL-OAQYLSRUSA-N	411.462	-0.362	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)N1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1	783011859	DMHJFUBJSGUVJT-UHFFFAOYSA-N	419.529	-0.655	30	20	HBED	
CNC(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1711394672	KTJZMCHAQDTYBL-OCCSQVGLSA-N	424.531	-0.799	30	20	HBED	
CN[C@@H](CC(=O)N1CCO[C@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1)C(=O)O	1779065113	RHGDGQMBCFIPSN-KKSFZXQISA-N	421.494	-0.422	30	20	HBED	
C[C@H](C(=O)N1CCO[C@]2(CCN(C(=O)c3cc(C#N)c[nH]3)C2)C1)N1CCN(C)CC1	1780334519	WXNLPONPWDCTTH-IERDGZPVSA-N	414.510	-0.034	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)c3cnc4c(c3)CCNCC4)C2)C1	1782730359	HDDXXSVMEZFETP-OAQYLSRUSA-N	412.446	-0.699	30	20	HBED	
O=C1CC[C@@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)/C=N/N4CCCCC4)C[C@@H]32)CN1	1783628304	OVNOMKUJXIRKGP-VUCUQRJNSA-N	419.526	-0.036	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CSCC(=O)OC)[C@H]2C1	1784510759	JLSCZSNDCPBJKG-UGUYLWEFSA-N	412.508	-0.089	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cc3nnc(C)o3)[C@H]2C1	1787026518	PJNWPLMKFGMDMM-PVPAMPSESA-N	417.466	-0.241	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNC(=O)c1cc(C)on1)C2	1793358225	XSPBJKIYFUHSBL-AFIMGQEJSA-N	420.466	-0.106	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc2n(n1)CCNC2=O	1794971956	FMNVQKDNWSFXMB-ZJOBFFGXSA-N	417.466	-0.579	30	20	HBED	
N#CCC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)[C@H]1CSCN1C(=O)[C@@H]1CCC(=O)N1)C2	1795463495	OYDKRSXPWSXBII-AIEDFZFUSA-N	419.507	-0.282	30	20	HBED	
CC(=O)N(C)[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1796452890	NLFRCPDSVYIXIT-MXASKKJJSA-N	407.515	-0.275	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3cc([N+](=O)[O-])cn3)CCO2)C1	1832803956	OBEFICPGQCOHNG-WBMJQRKESA-N	413.456	-0.434	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCCC3=O)CCO2)C1	1835411558	FRNLDEGUGRTLBB-IERDGZPVSA-N	423.510	-0.362	30	20	HBED	
C#CCCC(=O)N1CCC(N2CCC(NC(=O)[C@@H](O)N3CCOCC3)CC2)CC1	1835765255	FBESLXLNLLCVBQ-OAQYLSRUSA-N	406.527	-0.378	30	20	HBED	
C=CCC(CC=C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1C[C@H](O)CN1)CCO2	1839076409	OACLRQGOUPQUAG-WFXMLNOXSA-N	407.511	-0.066	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3C[C@@]34C(=O)Nc3ccccc34)C2)C1	1839810611	IVYJDANRZBOPNP-USCONSEESA-N	409.442	-0.014	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)COc3ccc(O)cc3)C2)C1	1840040140	QJHZIUCVBISSPW-FQEVSTJZSA-N	418.402	-0.685	30	20	HBED	
CCOC(=O)c1ncn(C2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)c1N	429326431	DFNOEMQCFUSWOZ-UHFFFAOYSA-N	401.427	-0.247	30	20	HBED	
Cc1ccc(S(=O)(=O)NCCNC(=O)C(=O)Nc2ccn(CCC#N)n2)cc1	444508331	PLCWHAQQJJLRNT-UHFFFAOYSA-N	404.452	0.138	30	20	HBED	
N#Cc1ccc(N2C(=O)C[C@@H](N3CCN(C(=O)CN4CCOCC4)CC3)C2=O)cc1	477069459	RGDYDBZSGFAGNX-GOSISDBHSA-N	411.462	-0.333	30	20	HBED	
CN(CC(=O)N1CCN(C(C)(C)C(N)=O)CC1)S(=O)(=O)c1ccc(C#N)cc1	477353611	SLZYBDNUIIMEJZ-UHFFFAOYSA-N	407.496	-0.413	30	20	HBED	
CC(=O)N1CCN(CCNC(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	480791611	SRZPWQKKMDYGON-CQSZACIVSA-N	407.496	-0.495	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1	481144385	OYYDMFVZAZEWEL-GXTWGEPZSA-N	414.509	-0.235	30	20	HBED	
COCCN1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1=O	498588179	CCUWMKQBBPRDHM-MRXNPFEDSA-N	420.491	-0.114	30	20	HBED	
Cn1ccc(N2CCC[C@H](NC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)C2=O)n1	555034925	HLSOYEIDQAYMMU-HNNXBMFYSA-N	416.463	-0.118	30	20	HBED	
COCC(=O)NC1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	610799021	NJVAGXIFLXFSOM-CYBMUJFWSA-N	408.480	-0.021	30	20	HBED	
Cc1ccc2c(c1)C(=O)N(CC(=O)[C@H](C#N)C(=O)N1CCS(=O)(=O)CC1)C2=O	732911124	XFTDFGXTDZARPY-AWEZNQCLSA-N	403.416	-0.443	30	20	HBED	
N#Cc1ccc([C@H](O)CN2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)cc1	763492021	LCTLRPLODZPLJK-IAGOWNOFSA-N	413.521	-0.274	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCO[C@@H](CNC(=O)OC(C)(C)C)C2)C1=O	773038350	CDLYAWFSGDPOAH-LBPRGKRZSA-N	410.427	-0.285	30	20	HBED	
C#CCN(CC#C)C(=O)C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	784868810	AQMPZPFHTKUCAY-UHFFFAOYSA-N	407.423	-0.120	30	20	HBED	
N#Cc1ccc(Cl)cc1NC(=O)CN1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1	1116426683	MDPSXKOTVIQIEP-HZPDHXFCSA-N	412.899	-0.074	30	20	HBED	
CCCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1313493864	KWSSCLLPMOWARY-HUUCEWRRSA-N	400.487	-0.068	30	20	HBED	
CN1CCN(CC(=O)N2CC[C@]3(C2)CN(C(=O)C(C)(C)NCCC#N)CCO3)CC1	1778260611	KCXNYWXLFUKPBO-NRFANRHFSA-N	420.558	-0.654	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)CS(=O)(=O)CC)CCO2)C1	1778968611	SWXQLLBBBKYOGV-RDTXWAMCSA-N	402.513	-0.176	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](C)NC(=O)CCC)C2)C1	1779246040	OFOFRCLFYSSYSL-SAJDBWTASA-N	420.510	-0.021	30	20	HBED	
N#Cc1ccc(C(=O)N2CC[C@]3(CN(C(=O)CN4C(=O)CNC4=O)CCO3)C2)cc1	1780693753	SKMNQBGZFILXAS-FQEVSTJZSA-N	411.418	-0.446	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3ncnn3C)[C@H]2C1	1785845988	JZWZMSBUNXIPGY-VMPYYGSESA-N	402.455	-0.733	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CNC(=O)c3cccs3)C[C@@H]21	1791073977	ILKPQURAUWVQCO-IHRRRGAJSA-N	419.459	-0.454	30	20	HBED	
C[C@@H](Nc1ccccn1)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1	1791077227	RNXFZGQJKOUKRJ-UGUYLWEFSA-N	400.435	-0.050	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(O)ncn1)C2	1795598521	ZEYXDBMETUPBMC-YWVIFJGQSA-N	402.455	-0.333	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@H](NC)C(=O)O)C2	1799305118	PLIOHSQYNLLAQJ-LOUJCGABSA-N	411.455	-0.852	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2)n1ccnn1	1800267881	PXHLURBKZFUNJC-ZPKDAYPGSA-N	420.470	-0.042	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCNC(=O)c1ccccc1)C2	1800778949	XZHIPQYZWOIKFL-CWPLJXCYSA-N	413.430	-0.516	30	20	HBED	
O=C(CN(CCO)CCO)NC[C@H]1CCN(C(=O)C#CC2CC2)[C@H]1c1cccnc1	1812712438	MYUVJEAUDOBIIW-KNQAVFIVSA-N	414.506	-0.213	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](N)[C@@H](C)CC)C2)C1	1829765312	UMJBJJIRCBTDPW-VGHCBRRYSA-N	422.526	-0.325	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CNC(=O)N(C)C)CCO2)C1	1830039528	ZTHXCIZJKBOCKN-YJBOKZPZSA-N	416.544	-0.332	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)ncn3)C2)C1	1831386678	BYUXCDKSYCKINL-KUHUBIRLSA-N	404.423	-0.710	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)n(C)n3)C2)C1	1831420602	YXAMBNPRCUCTLG-KUHUBIRLSA-N	408.455	-0.213	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](O)NC(=O)OCC)CCO2	1837211734	SYAHTIWWJZNTJW-VQIMIIECSA-N	411.455	-0.689	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CCO[C@]2(COCCN(C(=O)[C@@H]3C=CCN3)C2)C1	1837528292	DZEWMFVAXRFJIV-DJBOWYRTSA-N	422.482	-0.500	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC4(CCCN4C(=O)[C@H](O)N4CCOCC4)C3)c2c1	1844297411	MIUBDMGOGJHRAM-IBGZPJMESA-N	424.461	-0.098	30	20	HBED	
COCCN(Cc1ccc(C#N)cc1)S(=O)(=O)N1CCN(S(C)(=O)=O)CC1	443468794	XEQMSDGGQKRZDU-UHFFFAOYSA-N	416.525	-0.171	30	20	HBED	
Cc1ccc(C#N)cc1S(=O)(=O)N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1	466716243	GARKMPGLDNCNOB-UHFFFAOYSA-N	404.452	-0.482	30	20	HBED	
Cn1cc(N2CCN(CC#CCN3CCN(c4cnn(C)c4)C(=O)C3)CC2=O)cn1	472573175	DRMWZOXHWLECMS-UHFFFAOYSA-N	410.482	-0.846	30	20	HBED	
COc1cccc(C=c2sc(=C(C#N)C(=O)NCC(C)C)n(CC(N)=O)c2=O)n1	616255295	GGKIVFFTWFFFPW-UHFFFAOYSA-N	415.475	-0.926	30	20	HBED	
Cc1nc(S(=O)(=O)NCC(=O)OCc2cc(O)n3ncc(C#N)c3n2)cn1C	783356714	CRMTTYRRIXDSHT-UHFFFAOYSA-N	405.396	-0.630	30	20	HBED	
COC(=O)[C@@H](Cn1ccnc1)NC(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1	807281984	AOPGHKFJYMPPJX-IUODEOHRSA-N	405.436	-0.220	30	20	HBED	
Cc1ccc(OCC(=O)N2CCN(C(=O)Cn3cc(C#N)c(O)nc3=O)CC2)cc1	1136573716	YCIBXYWJQHZGTD-UHFFFAOYSA-N	411.418	-0.121	30	20	HBED	
COC(=O)[C@@H]1C[C@H](O)CN(C(=O)C[C@H](C)/N=C2/NS(=O)(=O)c3ccccc32)C1	1164659041	OAOZZTTVIMWAFS-XQQFMLRXSA-N	409.464	-0.114	30	20	HBED	
C=CCn1cnn(CN2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)c1=S	1318182921	LMSGOQXYHRNNIA-CYBMUJFWSA-N	421.570	-0.308	30	20	HBED	
C=CCC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2cc(=O)n3[nH]nnc3n2)C1	1777823357	GSXCBQBYSDVBKY-FZKQIMNGSA-N	401.427	-0.484	30	20	HBED	
O=C1CC(C(=O)N2CCO[C@@]3(CCN(C(=O)/C=N/O[C@@H]4CCCCO4)C3)C2)=NN1	1779103038	MGTSKDMOJYWQTI-DKWNYTONSA-N	407.427	-0.779	30	20	HBED	
CCCC(=O)N[C@H](C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC(=O)O)C2	1779519283	FCPDEFLHUXIJRT-STXHMFSFSA-N	407.467	-0.107	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(CCN(C(=O)Cn3cccc([N+](=O)[O-])c3=O)C2)C1	1782786387	GPNHTGUMBPQHAW-IBGZPJMESA-N	402.407	0.000	30	20	HBED	
C=C(C(=O)N1CC[C@@]2(CN(C(=O)C[C@@H]3NC(=O)NC3=O)CCO2)C1)C(F)(F)F	1783202288	GJMIDKBGDWDRRZ-ZUZCIYMTSA-N	404.345	-0.467	30	20	HBED	
NC(=O)[C@H](N)CCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#Cc3ccccc3)[C@H]2C1	1786560442	XPVXGVWKDBTZQS-OKYOBFRVSA-N	412.490	-0.389	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCn1cncn1)C2	1795602704	ZKUYJZFOHWORNK-SCAQPMJSSA-N	403.487	-0.460	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)ON=C(C)C	1799394455	HJLYMSPAQDOEJA-JHZZJYKESA-N	414.459	-0.559	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2)n1ccnn1	1800267878	PXHLURBKZFUNJC-IOOFMRIOSA-N	420.470	-0.042	30	20	HBED	
C#CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)[C@@H]3C[C@H](O)CN3)CC2)CC1	1833467216	NLNRYVHXJDHCBD-MNEFBYGVSA-N	406.527	-0.681	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cncnc1)CCO2	1834300400	HLVSPLYCUACCRU-XQQSMPNESA-N	415.450	-0.595	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCC(N2CCC(NC(=O)CNC(=N)N)CC2)CC1	1834677235	XEOZNPGJHUXFFY-INIZCTEOSA-N	408.547	-0.386	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCOC[C@]2(CN(C(=O)C#Cc3ccccc3)CCO2)C1	1835098829	RGCFFFXNIUINHA-FQEVSTJZSA-N	420.487	-0.461	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCCC3=O)CCO2)C1	1835405852	POOWZAQDSFDQGZ-UZLBHIALSA-N	407.467	-0.897	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(OC2CCN(C(=O)c3ccc(O)nn3)CC2)CC1	1837368738	MPKILGKSPJDQNC-UHFFFAOYSA-N	402.407	-0.118	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC(=O)NC3)C2)C1	1837391806	WJDMQDAOBHNNST-XFQAVAEZSA-N	423.510	-0.458	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4ccc[n+]([O-])c4)C3)C2)c1	1838732462	SQHZULSNEHTCDN-HXUWFJFHSA-N	411.418	-0.096	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)n3nc(C)ccc3=O)C2)C1	1839808286	OWUQEXWSMNANGV-FQEVSTJZSA-N	402.451	-0.624	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](O)N3CCOCC3)C2)C1	1839842747	FKNNSRFQYIOAOD-XKGZKEIXSA-N	411.499	-0.694	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc4nonc4c3)C2)C1	1840042708	KATVWEDPMJENET-LJQANCHMSA-N	414.374	-0.619	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCCCC3=O)CCO2)C1	1840103440	BESLZEOCEGXNGC-UWJYYQICSA-N	421.494	-0.506	30	20	HBED	
CC(=O)NCC(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](C)S)CCO2)C1	1840157202	HVTRGZRDWOVJMX-ACJLOTCBSA-N	401.529	-0.077	30	20	HBED	
CC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)N1CC2(CCCN2C(=O)C#CC(=O)O)C1	1846194556	QZCMMGUOKUDLLZ-AWEZNQCLSA-N	419.434	-0.144	30	20	HBED	
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1c(C#N)c(=O)n(C)c(=O)n1C	105429792	IJJTWARHYYYRNB-UHFFFAOYSA-N	412.450	-0.133	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)N1CCN(CC(=O)N2CCCCC2)CC1	409536675	NHQHKALWTUOJFJ-UHFFFAOYSA-N	401.533	-0.277	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(F)c(C(=O)N(C)C)c2)CC1	438817469	YOJSCURRTFGAQL-UHFFFAOYSA-N	419.457	-0.088	30	20	HBED	
C=CCNc1ncc(C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)s1	474062146	DPLLGMAOINOWQY-UHFFFAOYSA-N	414.557	-0.009	30	20	HBED	
C=CC[C@H](CO)NC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCN(C)CC2)c1	517626946	OJIBEKBSUDSYDI-OAHLLOKOSA-N	410.496	-0.386	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@H](O)[C@H]2CCOC2)cc1	523069594	LWWZFVIVMFWPOZ-BBRMVZONSA-N	411.480	-0.055	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCCOc2ccc(NS(C)(=O)=O)cc2)C1=O	540230086	CZIRNYCHRZLKGB-UHFFFAOYSA-N	424.435	-0.470	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)C(=O)NCCN1CCN(c2ncccn2)CC1	556193889	MMHPAICVGWANJU-SJORKVTESA-N	402.499	-0.188	30	20	HBED	
Cc1cc(NC(=O)C(=O)NCC(=O)NCCN2CCCCCC2)nn1CCC#N	560254846	ZJXNHRHMVFNGFB-UHFFFAOYSA-N	403.487	0.152	30	20	HBED	
Cc1cc(NC[C@H]2CN(C)CCN2C)c(C#N)c(NC[C@H]2CN(C)CCN2C)n1	590580081	ZLSSSBCHADVZBQ-ROUUACIJSA-N	400.575	0.577	30	20	HBED	
C=C(C)CN1CCC(NC(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)CC1	592303537	FXOVYAGFZKMNBG-UHFFFAOYSA-N	407.515	-0.261	30	20	HBED	
COc1cc(C=c2sc(=C(C#N)C#N)n(CC(=O)N(C)C)c2=O)ccc1[N+](=O)[O-]	770656767	NOISQIWNYDBZPG-UHFFFAOYSA-N	413.415	-0.059	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc(C(=O)OC)cc2OC)CC1	785495956	TUGFAVMWHYJMKP-UHFFFAOYSA-N	423.491	-0.072	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1CCc1ccn(C)n1	1706889814	JGKIWMKUYTWCJM-TZMCWYRMSA-N	408.488	-0.407	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1778952521	ADEBBPWSYWFABN-RRQLGGHWSA-N	422.530	-0.004	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CC[C@]2(C1)CN(C(=O)Cn1ccncc1=O)CCO2	1779021326	MYSFXJGIUWTFTI-BOURKTIISA-N	416.482	-0.455	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)c3cnncc3C(=O)O)C2)C1	1779520722	CUHBYXOPTMCKBI-BFUOFWGJSA-N	402.407	-0.343	30	20	HBED	
CNC(=S)NCCC(=O)N1CCO[C@]2(CCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1780335382	SEIUOVKECBHAKF-GOSISDBHSA-N	404.496	-0.186	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C[C@H]1NC(=O)NC1=O	1794204784	FXBOEAMOZUZTHL-FWIHLOJWSA-N	403.439	-0.919	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2)n1cnnn1	1801437042	MGYBMHYKSBYLMF-XLMAVXFVSA-N	416.482	-0.478	30	20	HBED	
CN(CC(=O)NC[C@H]1CCN(C(=O)CCC#N)[C@@H]1c1cccnc1)C(=O)C(=O)O	1812389929	OLKVRZYEZLUUOB-RHSMWYFYSA-N	401.423	-0.066	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@@H](CNC(=O)CN(CCO)CCO)[C@H]1c1cccnc1	1812716314	LWVPWPWWXFWDJF-QILLFSRXSA-N	410.540	-0.308	30	20	HBED	
Nc1n[nH]c(CCC(=O)Nc2cc([C@@H]3CCCCN3C(=O)C#CC(=O)O)[nH]n2)n1	1819285522	DXCWLPIABHCESU-NSHDSACASA-N	400.399	-0.177	30	20	HBED	
Cn1ncnc1C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3ccc(C#N)cc3)C2)C1	1833837539	DVDIMXVKXKBWSL-NRFANRHFSA-N	424.461	-0.001	30	20	HBED	
N#CC1(C(=O)NC2CCN(C3CCN(C(=O)[C@H](O)N4CCOCC4)CC3)CC2)CC1	1834601000	KZQDHXXZIIKYOR-IBGZPJMESA-N	419.526	-0.488	30	20	HBED	
CC(C)(C#N)C(=O)N1CCC(N2CCC(NC(=O)[C@@H](N)CCC(N)=O)CC2)CC1	1834672937	XSADTDFVTCPDJM-INIZCTEOSA-N	406.531	-0.299	30	20	HBED	
CN1CCN(C2(C(=O)N3CCOC[C@@]4(CN(C(=O)CCC#N)CCO4)C3)CC2)CC1	1835359075	WFFIEUJFWXEFKU-HXUWFJFHSA-N	419.526	-0.473	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1837703740	HZWCTNUTPKBVSL-QRWLVFNGSA-N	404.467	-0.173	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1837728093	SJFXBBOLOMADAT-XLIONFOSSA-N	407.467	-0.993	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838733169	QHAVJXJXDUOCTJ-YJYMSZOUSA-N	403.439	-0.532	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCCC12CN(C(=O)c1cc3n(n1)CCNC3=O)C2	1842919628	USROLYFLOFAMKE-UHFFFAOYSA-N	413.482	-0.275	30	20	HBED	
N#Cc1cccc(-n2ccc(C(=O)N[C@H]3CS(=O)(=O)C[C@H]3N3CCOCC3)n2)c1	409613584	QNJDATDOUVSXCE-ZWKOTPCHSA-N	415.475	-0.028	30	20	HBED	
N#Cc1cc(Cl)ccc1S(=O)(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	444027257	CQHPRTSDVWYBQB-KBPBESRZSA-N	419.912	-0.012	30	20	HBED	
CCS(=O)(=O)NCCS(=O)(=O)N1CCN(c2nccnc2C#N)C[C@@H]1C	465504233	PRPDFTYPCMCYCW-LBPRGKRZSA-N	402.502	-0.872	30	20	HBED	
N#Cc1cccc(CN2C(=O)CC[C@H]2C(=O)N2CCN(C(=O)C(=O)NC3CC3)CC2)c1	473481819	RVSFZZUBLCLSGA-SFHVURJKSA-N	423.473	-0.001	30	20	HBED	
CN1CCN(CCNC(=O)C(=O)N2CCN(c3cccc(C#N)n3)CC2)CC1(C)C	496304801	GWJXMHIQYWQLHY-UHFFFAOYSA-N	413.526	-0.256	30	20	HBED	
CC(C)NC(=O)C(=O)N1CCN(C(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)CC1	501302957	XEBQMIWDAAEGEA-UHFFFAOYSA-N	420.491	-0.332	30	20	HBED	
CCN(C[C@H](C)C#N)S(=O)(=O)NCCNS(=O)(=O)N(CC)C[C@H](C)C#N	548758554	QIOMOHYEIQDRBN-ZIAGYGMSSA-N	408.550	-0.382	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1	610798711	UJVHINLBBXLCQC-GXTWGEPZSA-N	414.509	-0.235	30	20	HBED	
C=CC[C@H](CO)NC(=O)C(=O)N1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21	680447734	WKPWQIUDQHLFIL-RHSMWYFYSA-N	403.435	-0.307	30	20	HBED	
CCCC[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCCN1C(=O)CNC1=O	733269827	BDZPTZGEZAUFSY-CYBMUJFWSA-N	421.479	-0.048	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2cc(C(=O)OC)ccc2OC)CC1	747276423	BRSNMMGGGDKCKQ-UHFFFAOYSA-N	423.491	-0.072	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@@H](C(=O)OC)c2cccc(C(=O)OC)c2)CC1	761032530	JMLJESXTASQEHZ-MRXNPFEDSA-N	409.464	-0.228	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)CC1	761035549	ANPDWJCTOWICLS-UHFFFAOYSA-N	411.440	-0.373	30	20	HBED	
C#CCCN1CCN(CC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)CC1	776593385	VJXUQIXOEZFZKA-UHFFFAOYSA-N	423.539	-0.235	30	20	HBED	
C[C@@H]1COCCN1CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1	1512554612	JMUJNYJRISSEDP-OWCLPIDISA-N	424.527	-0.370	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)[C@@H](CC(N)=O)NC(=O)CC(C)C)CC2)c1C#N	1616430942	PGOYIKXVGMTIKL-OAHLLOKOSA-N	403.487	-0.345	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CC[C@@]2(C1)CN(C(=O)CN1CCCC1=O)CCO2	1779106179	XREZITCPDVJJPL-JJOCEZFHSA-N	422.482	-0.032	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](O)NC(=O)OC(C)(C)C)C2)C1	1781859803	DRLSWIWELXFBPM-XWCIJXRUSA-N	403.501	-0.022	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N1CCO[C@]2(CCN(C(=O)CN(CCO)CCO)C2)C1	1783258733	PTHMCJCMQAWHSM-RXVVDRJESA-N	409.527	-0.129	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)n3cnnn3)[C@H]2C1	1791687451	LHDHANXBMGFARK-UGUYLWEFSA-N	420.470	-0.277	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1CC(=O)NC1=O	1794085607	LVPABWDQLAKYFD-WCAOHHRFSA-N	421.454	-0.295	30	20	HBED	
CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1801964086	IHKBKFNJJWGJDR-LOUJCGABSA-N	423.466	-0.033	30	20	HBED	
N#CC1(C(=O)N2CCCC[C@H]2c2cc(NC(=O)CN(CCO)CCO)n[nH]2)CC1	1822025048	OOCBEQGSZDJDTN-HNNXBMFYSA-N	404.471	-0.008	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)[C@@H]3CCC(=O)N3)CC2)CC1	1833464685	MXMUFIHTWGAREO-YJBOKZPZSA-N	404.511	-0.125	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cc(C(=O)O)ncn4)C3)C2)CC1	1835341192	SDCDLNCSEMYINE-LJQANCHMSA-N	415.406	-0.451	30	20	HBED	
Cc1nc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)c(=O)[nH]c1C	1835341340	XQSKHNBIXUFPBY-FQEVSTJZSA-N	415.450	-0.239	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1837376554	BWCZAEGMNULREB-IFXJQAMLSA-N	407.471	-0.546	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(COCCN(C(=O)c3ncon3)C2)C1	1837443899	MTNDYNISYHPMST-SVYXSEEQSA-N	406.443	-0.389	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3c(F)cncc3F)C2)C1	1840042142	CSWNJDHYHIQVOY-SFHVURJKSA-N	409.345	-0.482	30	20	HBED	
C[C@H](Cn1ccnc1)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840434399	ZABJPWIDFJAHCZ-DNVCBOLYSA-N	404.423	-0.936	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CNC(=O)c1cc(C)on1	1847261893	HLOFZCJRCASTHB-UDLYIEAKSA-N	415.450	-0.227	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O	58638600	ZZYRYRRURWHLPM-UHFFFAOYSA-N	420.447	-0.504	30	20	HBED	
C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)C1	301107799	VCBNHHHINRLUNE-GASCZTMLSA-N	402.499	-0.418	30	20	HBED	
N#C[C@H]1N(C(=O)CNS(=O)(=O)c2c[nH]c(C(N)=O)c2)CCC[C@@]12CCCCO2	468638108	NBKWTLVYUYWVJL-PBHICJAKSA-N	409.468	-0.154	30	20	HBED	
N#CCCN(CC(=O)N1CCN(CC(=O)N2CCOCC2)CC1)Cc1ccccn1	494543790	GNDQWVNOXSVDTB-UHFFFAOYSA-N	414.510	-0.200	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCN3CCNC(=O)C3)CC2)cc1	512693485	JFHMJLZJMWNXPJ-UHFFFAOYSA-N	420.495	-0.994	30	20	HBED	
CCNS(=O)(=O)[C@@H]1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1	581224205	YRUZFQYZYDOPMK-CQSZACIVSA-N	400.482	-0.623	30	20	HBED	
COC(=O)[C@@H](c1ccc(C#N)cc1)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	739904239	QDKXMPKSIPUAMV-QGZVFWFLSA-N	400.435	-0.225	30	20	HBED	
COC(=O)C1CCN(C(=O)COC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	769641263	WIIXBVUOHZVDTP-UHFFFAOYSA-N	423.447	-0.209	30	20	HBED	
C#CCCS(=O)(=O)NCCOc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1	808305200	KHFVPGMBDBNUJW-UHFFFAOYSA-N	424.522	-0.266	30	20	HBED	
CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	825375060	GFLRPEXQWDHMLT-ADLMAVQZSA-N	404.427	-0.580	30	20	HBED	
C#CCN1CCC(C(=O)NC[C@]2(O)CCN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C2)CC1	1040101431	YHGSNMQBWLGKHJ-ZUMYOTAESA-N	401.507	-0.165	30	20	HBED	
C[S@](=O)C1(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@@H](C#N)C2)CC1	1302508792	TVYQQULKBACLJN-VXLFJPSPSA-N	413.525	-0.180	30	20	HBED	
N#Cc1c(N2CCOCC2)n[nH]c1NC(=O)[C@@H]1CC(=O)N(CCN2CCOCC2)C1	1642499512	MXHXKGFHRSDCCM-CQSZACIVSA-N	417.470	-0.763	30	20	HBED	
Cc1cnn(CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCO[C@H](C#N)C2)c1	1707705701	IZMBLSJFYZYPPD-ZIAGYGMSSA-N	408.488	-0.178	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1C[C@]1(O)CCN(C)C1	1750966104	CFPNZFCFDCEJCD-JXFKEZNVSA-N	416.530	-0.341	30	20	HBED	
CN[C@H](CC(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1)C(=O)O	1779016301	CJSRJXFGTVVCDH-YTQMAXDRSA-N	409.487	-0.649	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(CN(C(=O)C[C@@H](NC)C(=O)O)CCO2)C1	1781267496	VFIKYUQNVNLUHT-AUUYWEPGSA-N	411.455	-0.612	30	20	HBED	
CN(C)C(=O)NCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21	1783677540	QINILITUSQCMPQ-MZLZWJEBSA-N	422.530	-0.291	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@@]2(CN(C(=O)CS(=O)(=O)N3CCCC3)CCO2)C1	1783894786	ONJBZOWVIWHBKF-XJKSGUPXSA-N	405.542	-0.440	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CN4CC(=O)NC4=O)C[C@@H]32)c1	1789343255	XOGDMEVFHWEAPY-YDHLFZDLSA-N	414.422	-0.969	30	20	HBED	
O=C1CC[C@@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/O[C@@H]2CCCCO2)C3)N1	1795287619	OZCIBSFEZYOWAR-QQOFMQTNSA-N	408.455	-0.616	30	20	HBED	
O=C1CC[C@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/O[C@@H]2CCCCO2)C3)N1	1795389149	OZCIBSFEZYOWAR-MTTKVQBNSA-N	408.455	-0.616	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnc(O)nc1O	1796347800	OSHZJELXFBPHCY-FMSGJZPZSA-N	407.427	-0.108	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCNC(=O)C1)C2	1797742870	IIENQEZCHFLSMH-GDUTZYDTSA-N	405.499	-0.426	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)Nc1cnccn1	1797766899	LYXXKDCBRWOUJJ-WXQHOCMDSA-N	401.467	-0.095	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](O)N1CCOCC1	1798490320	UNUHLBMNXSGGEJ-HSSBTBBVSA-N	424.498	-0.196	30	20	HBED	
N#Cc1c[nH]c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CSc2nc[nH]n2)C3)c1	1798695185	VAZMLHVKKZNFJN-JJLQDPRZSA-N	401.452	0.000	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CC[C@H]2CCC(=O)N2C1	1799154456	YBQHUTMRNJIUSW-RSEPMYMBSA-N	403.435	-0.935	30	20	HBED	
CC(C)(C)OC(=O)NCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800778953	YHWGWMMBCQULCG-ZSBFGKGUSA-N	423.466	-0.031	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCc1ncc[nH]1	1801207828	CPZLQISJDXTRSN-XTLOUAGDSA-N	401.467	-0.210	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCCN3C)C2)C1	1829762333	FEWCXYCRCRKLAY-SXQBJFQMSA-N	420.510	-0.605	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C(C)=O)[nH]n3)C2)C1	1831390972	BINFPIXRSHDDOB-YWZLYKJASA-N	418.450	-0.279	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C)n(C)n3)C2)C1	1831391127	HSDRNUVAXQFIDN-OXQOHEQNSA-N	404.467	-0.163	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)COc3cccnn3)C2)C1	1831401544	BOJIEMRNVRPMOK-OXQOHEQNSA-N	418.450	-0.650	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(CO)on3)C2)C1	1831433556	WFVQBQWBGUBLTB-KUHUBIRLSA-N	409.439	-0.172	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)n3cncn3)C2)C1	1831437300	BESHJRRVRPQTGR-MDZRGWNJSA-N	407.471	-0.113	30	20	HBED	
CN(C)c1cncc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1	1833366327	VFZHNNNOBUGNNY-HXUWFJFHSA-N	416.434	-0.694	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnsn3)CCO2)C1	1833526590	TZAFNGITNAYJFE-GOSISDBHSA-N	422.511	-0.110	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](O)C(=O)N1CCOC[C@@]2(CN(C(=O)CC#N)CCO2)C1	1834765124	KCLHHEMNNIGZST-RDTXWAMCSA-N	412.443	-0.800	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@]2(CN(C(=O)C[C@@H](NC)C(=O)O)CCO2)C1	1835763822	NSTRUCTVPARQLK-DYVFJYSZSA-N	419.425	-0.283	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3[nH]nnc3C)CCO2)C1	1836301913	RTZJRYGXOIRLSX-LIRRHRJNSA-N	407.471	-0.244	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@]2(CN(C(=O)C3=NNC(=O)C3)CCO2)C1	1837366012	HXNDSGJWMSGPAA-INIZCTEOSA-N	400.382	-0.470	30	20	HBED	
CNC(=S)NCCC(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1837463072	ZDTHVAFOHMHGBS-GOSISDBHSA-N	411.528	-0.523	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1838732848	BWHSKLKKCBUWOJ-GOSISDBHSA-N	424.479	-0.609	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)c4cnc(O)[nH]4)C3)C2)c1	1838738069	OQLCVFSBYFPXDW-SFHVURJKSA-N	400.395	-0.301	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CS(C)(=O)=O)C2)C1	1839223652	CAFAOJADAAABLM-WMLDXEAASA-N	419.500	-0.712	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc3cccnn3c1)CCO2	1839562329	WEXJMEMYSDCHJC-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)c4c[nH]c(=O)cn4)C3)C2)CCC1	1840814421	IPXMUPJVPTVLJK-IBGZPJMESA-N	401.423	-0.466	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCCC23CN(C(=O)c2cc(=O)n4[nH]nnc4n2)C3)cc1	1841099618	QDQUYEPUAKPSAT-UHFFFAOYSA-N	418.417	-0.256	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)N1CCC(C(=O)N2CCN(C)CC2)CC1	409560607	CFCUVBZHRQTVCG-UHFFFAOYSA-N	401.533	-0.421	30	20	HBED	
CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)[C@@H]1CCNC1=O	535379656	VODMHCVEZFBNEH-OAHLLOKOSA-N	405.480	-0.789	30	20	HBED	
C=C(C)CN1CCC(NC(=O)C(=O)N2CCN(CC(=O)N3CCCC3)CC2)CC1	553397213	NSRQMTGRXYNWBC-UHFFFAOYSA-N	405.543	-0.090	30	20	HBED	
C[C@H](CN1CCOCC1)NC(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	559781972	ZSFBDAQXKWAKKI-CRAIPNDOSA-N	413.478	-0.388	30	20	HBED	
N#CCCCCNC(=O)C(=O)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1	580337903	ZLGARLVGNPXVJH-UHFFFAOYSA-N	422.511	-0.540	30	20	HBED	
N#Cc1cncn(CC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c1=O	580980816	BXLJWQLZYDBWRQ-UHFFFAOYSA-N	423.401	-0.074	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cc(Cl)c(OCC(N)=O)c(OC)c2)CC1	728533230	YHISEXDTTLBFDC-UHFFFAOYSA-N	422.869	-0.280	30	20	HBED	
Cn1cc(N2CC[C@H](OC(=O)CNS(=O)(=O)c3ccccc3C#N)C2=O)cn1	732321352	QDGHLVBKJDUSDI-AWEZNQCLSA-N	403.420	-0.081	30	20	HBED	
O=C(CO)N1CCN(C(=O)CCCCC/N=C2/NS(=O)(=O)c3ccccc32)CC1	765260239	DGUVNCQUXRAWEF-UHFFFAOYSA-N	422.507	-0.051	30	20	HBED	
O=C(COC(=O)C#Cc1ccc2c(c1)OCO2)NC(=O)N[C@@H]1CCS(=O)(=O)C1	778131273	ORWZLEYXPZQWJA-GFCCVEGCSA-N	408.388	-0.677	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)N(CCO)CCO)c1	779521039	KQXVMIKQTHJOFO-XDJHFCHBSA-N	412.468	-0.749	30	20	HBED	
C#CCN=c1nc(N2CCC(CC(N)=O)CC2)[nH]c(N2CCC(CC(N)=O)CC2)n1	804357211	ZVIFLMGWSLMJKD-UHFFFAOYSA-N	414.514	-0.478	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC(=O)O)C2	1779325309	KUYFVRUSVPBYJT-PJIJBLCYSA-N	408.455	-0.704	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](O)NC(=O)OC(C)(C)C)C2)C1	1781859787	DRLSWIWELXFBPM-JKDFXYPNSA-N	403.501	-0.022	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1ncn(-c3ccccc3)n1)CCO2	1783561949	RGLSGRYOQAXLOO-HXUWFJFHSA-N	409.402	-0.201	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H]1C[C@@]13C(=O)Nc1ccccc13)CCO2	1783567775	ZGOHIFVLDWITNC-ARBPTSGCSA-N	423.425	-0.186	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCS(C)(=O)=O)[C@H]2C1	1791770327	GBPDTYIUORZVGL-VGWMRTNUSA-N	416.540	-0.026	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1CCN(C)CC1	1795443627	FQWFGDNQLDXBBW-GNBUJSLZSA-N	408.543	-0.195	30	20	HBED	
COc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)cc1OC	1800778880	UPZHLFCCKVHIAA-HBCWATKFSA-N	402.403	-0.005	30	20	HBED	
N#CCC(=O)N1CCN(C(=O)OCc2ccccc2)[C@@]2(CCN(C(=O)C(O)O)C2)C1	1828803470	RCSROQPMOCOIEM-FQEVSTJZSA-N	416.434	-0.337	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@H](COC)NC(C)=O)C3)C2)C1	1829669453	YZKBKEIRGKYVBP-FXAWDEMLSA-N	409.483	-0.440	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C)COC1)CCO2	1830034146	KCKJUTBYFJJJIB-FQEVSTJZSA-N	410.467	-0.011	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2)N1CCN(C)CC1	1830059889	HFTWMYKGOKSFHN-UWJYYQICSA-N	421.542	-0.372	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCS(C)(=O)=O)C2)C1	1831438429	QXOHCZAWHSIDLE-QAPCUYQASA-N	418.512	-0.531	30	20	HBED	
N#CCc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)COCCO)CCO3)C2)cc1	1839196395	SCNSJDPMCXPFBO-OAQYLSRUSA-N	417.462	-0.168	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)/C(=C/c1ccco1)NC(C)=O)CCO2	1839390533	UOWDIWFAQVTQKP-ZZODWALSSA-N	401.419	-0.154	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccn4c(O)nnc34)C2)C1	1840160028	UYGCIIMCURTQME-SGTLLEGYSA-N	421.479	-0.177	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CN1CCS(=O)(=O)CC1	1848073881	PRBOKZCZJDXHKI-HRCADAONSA-N	413.540	-0.508	30	20	HBED	
CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2CC(O)(CC#N)C2)c1	476819563	HTTIWGVQORUGSN-UHFFFAOYSA-N	408.480	-0.066	30	20	HBED	
CNS(=O)(=O)c1cccc(NC(=O)[C@@H](C)NS(=O)(=O)N(C)CCC#N)c1	519282784	QAJDHJXKFFABKZ-LLVKDONJSA-N	403.486	-0.398	30	20	HBED	
CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)CC(C)(CO)CO	535384433	SVBMTYZWSCCJIN-UHFFFAOYSA-N	424.523	-0.686	30	20	HBED	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC(NS(=O)(=O)NC)CC2)c1	537717913	AQOAHVZXPHVTLQ-UHFFFAOYSA-N	416.525	-0.191	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCc2ccccc2S(=O)(=O)N(C)C)C1=O	555885885	VXSVNHFNRWVARF-OAHLLOKOSA-N	422.507	-0.202	30	20	HBED	
CCS(=O)(=O)N1CCN(C(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)CC1	569040753	JZDKCLAHPPHZND-UHFFFAOYSA-N	417.451	-0.429	30	20	HBED	
CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	609517987	MGPIVOIQRAJMRP-OAHLLOKOSA-N	421.479	-0.968	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CNC(=O)c2c[nH]c3ccccc3c2=O)CC1	728533195	CMPGLVXVHDYGTJ-UHFFFAOYSA-N	409.446	-0.849	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CNC(=O)c2c(Cl)cccc2[N+](=O)[O-])CC1	731052300	JIXQDXBPVWGJGS-UHFFFAOYSA-N	421.841	-0.128	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN(C)[C@@H]2CCN(CC(F)(F)F)C2=O)c1=O	732797035	FOAABJOSLIQOEG-GFCCVEGCSA-N	417.388	-0.404	30	20	HBED	
CC(=O)N1CCN(CCNC(=O)C[C@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1	742540353	LBUWZNZWILMKKB-AWEZNQCLSA-N	421.523	-0.216	30	20	HBED	
C#CCNC(=O)[C@H](C)OC(=O)/C=C(\Br)C(=O)O[C@H](C)C(=O)NCC#C	764574003	GESYAYXYNACIDL-UEMLBJACSA-N	413.224	-0.373	30	20	HBED	
C#CCOc1ccccc1NC(=O)C(=O)N1CCN(C(=O)CN2CCOCC2)CC1	773230494	NGCPPCBOAPQUAB-UHFFFAOYSA-N	414.462	-0.360	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)N1CCN(CC(=O)N2CCCCCC2)CC1)[C@@H]1CCCO1	809310864	SIVBDQXRGOOHBE-MSOLQXFVSA-N	404.511	-0.170	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)NCCCN(CC)S(C)(=O)=O)c1	918372688	MQXPYYMKIHLICY-UHFFFAOYSA-N	401.510	-0.001	30	20	HBED	
CN(CCC#N)S(=O)(=O)N1CCC(C(=O)NCCCN2CCOCC2)CC1	1321816488	IOZANBFTSLHKCT-UHFFFAOYSA-N	401.533	-0.373	30	20	HBED	
CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)N[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N	1478404235	QKKLAGNEANJMKW-MROQNXINSA-N	402.473	-0.143	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](O)[C@H](C(=O)N2CC[C@@]3(CN(C(=O)CC#N)CCO3)C2)C1	1781111173	CDIJJPVOYUBGRO-QEEYODRMSA-N	422.482	-0.042	30	20	HBED	
C[C@H](S)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CN(C)C(=O)C(=O)O)C2	1782186742	IBWOCVGZKURFBJ-XWCIJXRUSA-N	401.485	-0.638	30	20	HBED	
CN(CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1ccc(C#N)cc1)CCO2)C(=O)C(=O)O	1782750155	XKLCJSFKSCCKKH-HXUWFJFHSA-N	414.418	-0.455	30	20	HBED	
COC(=O)[C@@H]1CCC[C@H](C(=O)N2CC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)C1	1783865534	CFBMQDNVAWQCCD-BXTJHSDWSA-N	406.435	-0.116	30	20	HBED	
O=C(C[C@@H]1NC(=O)NC1=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#Cc3ccccc3)C[C@@H]21	1785153074	FDIWNCSEPKMTGW-XSLAGTTESA-N	424.457	-0.384	30	20	HBED	
C[C@@H](O)[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CC#N)C2	1792778605	CBJSGUBSXVQFIO-XYYYAOKXSA-N	414.462	-0.331	30	20	HBED	
O=C(O)C#CC(=O)NC[C@H]1CCN(C(=O)Cn2ccncc2=O)[C@H]1c1cccnc1	1812879610	HUHBVBFFIFKFLQ-QRWLVFNGSA-N	409.402	-0.568	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)c2cnncc2C(=O)O)[C@H]1c1cccnc1	1812880471	KLLHZYDZWGNBFY-UGSOOPFHSA-N	423.385	-0.023	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)CS(=O)(=O)CC)C3)C2)C1	1829660791	FEPBONCKAMVTFJ-GOSISDBHSA-N	400.497	-0.156	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C)nn3C)C2)C1	1831392041	ZFXVZJOJSVXBLW-JXFKEZNVSA-N	404.467	-0.163	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCCC3=O)C2)C1	1831425911	WTILNYWRYQDTCW-UZLBHIALSA-N	409.483	-0.344	30	20	HBED	
CC(C)N1CCC(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)CC1	1832416092	MPVKSSMZMMQMDE-NRFANRHFSA-N	421.494	-0.349	30	20	HBED	
C[C@@H](S)C(=O)N1CCC(N2CCC(NC(=O)C[C@H]3NC(=O)NC3=O)CC2)CC1	1833764097	BOWAWPOBSLXLLD-BXUZGUMPSA-N	411.528	-0.526	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ocnc1C)CCO2	1834362155	DBEORCOJFCBCFX-FBQMEGEOSA-N	418.450	-0.089	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)C(=O)Nc4cccnc4)CCO3)C2)CC1	1837626835	QTCQWIBGIXFLPU-HXUWFJFHSA-N	413.434	-0.220	30	20	HBED	
C[C@@H](Oc1ccccc1)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1839219327	FTZNSHZTKGWUTQ-IERDGZPVSA-N	416.430	-0.002	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C(=O)OC)CC1)CCO2	1839895855	YQBNZMBOIVUWDR-DNVCBOLYSA-N	408.451	-0.566	30	20	HBED	
Cc1noc(C)c1CC(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041103	QQAYZNSUPORALO-IBGZPJMESA-N	405.407	-0.622	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CSc3nc[nH]n3)C2)C1	1840166063	SZRXVOPBEFFLFQ-ABAIWWIYSA-N	401.514	-0.329	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](N)CCC(N)=O)C2)C1	1840292273	FWRSLLXNUCZEGR-OXJNMPFZSA-N	408.499	-0.771	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	409581672	LXWTUYFUQKCNTL-LLVKDONJSA-N	405.458	-0.201	30	20	HBED	
CNS(=O)(=O)C[C@H]1CCCN1C(=O)C(=O)Nc1cnn(-c2ncccc2C#N)c1	460713411	GMKFLVZPAMKQCT-CQSZACIVSA-N	417.451	-0.382	30	20	HBED	
CS(=O)(=O)N1CCN(S(=O)(=O)N2CC(Oc3ccc(C#N)cc3)C2)CC1	460900875	NPDJSTHKDWUIDH-UHFFFAOYSA-N	400.482	-0.557	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N[C@]3(C#N)CCOC3)cc2)CC1	478636259	BSXLOWWGEBJGDF-SFHVURJKSA-N	406.464	-0.048	30	20	HBED	
Cn1cc(N2CC[C@H](NC(=O)C(=O)N3CCN(c4ccccc4C#N)CC3)C2=O)cn1	504554590	LCKFUKMHURJUQS-KRWDZBQOSA-N	421.461	-0.138	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)N1CCN(S(=O)(=O)N(C)[C@H](C)CC#N)C[C@@H]1C	509401144	MXYFEMVKHUUMDU-ILXRZTDVSA-N	420.561	-0.050	30	20	HBED	
N#CCNC(=O)CNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	511897766	UYQNUBNLVHKEAX-UHFFFAOYSA-N	423.451	-0.887	30	20	HBED	
N#Cc1c(CCCNC(=O)NCCN2CCNC(=O)C2)nn(-c2ccccc2)c1N	512692656	CWMCYEWYQPLUPK-UHFFFAOYSA-N	410.482	-0.010	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCC(CS(N)(=O)=O)CC2)cc1	516940392	UVYIDRZVCVGPBQ-UHFFFAOYSA-N	400.482	-0.636	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccnc(OC(C)C)c2)CC1	583529150	AGEKBOSOESGHDU-UHFFFAOYSA-N	403.483	-0.069	30	20	HBED	
CC(C)CNC(=O)C(C#N)=c1sc(=Cc2ccc(F)cc2F)c(=O)n1CC(N)=O	608912318	RBENMKMMJIXJSI-UHFFFAOYSA-N	420.441	-0.051	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CCNS(=O)(=O)c2ccc(F)cc2)CC1	728536322	VGEROQPGCRLZQU-UHFFFAOYSA-N	410.471	-0.612	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCC2CCN(C(=O)C(F)(F)F)CC2)C1=O	746312094	WTOMICKTOFOFGR-UHFFFAOYSA-N	404.345	-0.120	30	20	HBED	
CCOC(=O)[C@H]1CCC(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C[C@H]1C	758116551	ABWUHHUIPYMVDR-PWSUYJOCSA-N	400.457	-0.282	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC(NS(=O)(=O)CC)CC1)c1cc[nH]n1	770831504	IEIVTUWAYVMLFU-UHFFFAOYSA-N	415.472	-0.376	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NC[C@H](c2ccccc2)N(C)C)CC1	771766162	RGYIKZLSWLVDKN-GOSISDBHSA-N	407.540	-0.509	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)N1CCN(S(=O)(=O)Cc2ccon2)CC1	783014133	SFVDOEPCKQLKDR-UHFFFAOYSA-N	406.486	-0.568	30	20	HBED	
C[C@H](C(=O)NS(=O)(=O)CCN1C(=O)c2ccccc2C1=O)n1cnc(C#N)n1	798813748	HHTKMSBLOZQGQZ-SNVBAGLBSA-N	402.392	-0.547	30	20	HBED	
C#CCC[C@@H](O)CNC(=O)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N(C)C	799284970	SIMSDRQDZKKJOB-CYBMUJFWSA-N	410.496	-0.168	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CCCSC	839371233	WAABXSDJFZQNEQ-UHFFFAOYSA-N	421.548	-0.338	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(CC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)CC1	1254166185	RZFLIYOPQFKCMM-ZWKOTPCHSA-N	411.572	-0.517	30	20	HBED	
O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)NC[C@H](O)CN1CCCC1=O	1334124992	JCJDBNHXIYZCSP-ZDUSSCGKSA-N	408.480	-0.395	30	20	HBED	
C[C@@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)CC(C)(C)C#N)CC2)C[C@@H](C)O1	1621634210	MTWDMWBFHASVCG-ZIAGYGMSSA-N	408.546	-0.162	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC[C@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1778784940	BROQITFELGEGPV-MPNBXSRTSA-N	422.438	-0.407	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C2=NNC(=O)C2)C1	1779308936	AXOZKJCIPGCOGN-STXHMFSFSA-N	406.483	-0.051	30	20	HBED	
CN(CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(C#N)c[nH]3)[C@H]2C1)C(=O)C(=O)O	1789346499	XNDFTVWOAHIEEB-YDHLFZDLSA-N	417.422	-0.977	30	20	HBED	
C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](CCO)NC(=O)OC(C)(C)C)C[C@@H]21	1790789519	CSSOAYDKYZHSFK-JONQDZQNSA-N	409.483	-0.125	30	20	HBED	
O=C1C[C@@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)/C=N/O[C@@H]4CCCCO4)C[C@@H]32)CN1	1790856126	ASVGPWJNFCFGEM-ZNOFFIMASA-N	422.482	-0.369	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](O)CCSC)C2	1792490068	IZHZAFMRTZSSOH-NVUYEDSMSA-N	411.524	-0.452	30	20	HBED	
CC(C)(C)OC(=O)N1CC[C@H]1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1793632689	XXZQIFPMMCKAAH-LOUJCGABSA-N	421.450	-0.327	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2)n1ccnn1	1800266670	ZSYGPTFQCABTTD-JONQDZQNSA-N	403.487	-0.289	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@H]1CCN(C(=O)[C@@H](N)CN)[C@@H]1c1cccnc1	1808439422	PCLIAFVLUAMXLL-SOLBZPMBSA-N	403.483	-0.117	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1CCc2nc(NC(=O)[C@@H](N)CCC(N)=O)sc2C1	1814800832	UEWILANLBSZFSI-TUAOUCFPSA-N	407.496	-0.314	30	20	HBED	
NC(=O)c1nccnc1C(=O)Nc1nc2c(s1)C[C@H](NC(=O)C#CC(=O)O)CC2	1821043013	LVASSVGFQGUXAE-MRVPVSSYSA-N	414.403	-0.654	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](CC)NC(C)=O)CCO2)C1	1829849034	QJFLAIUSKWPKMI-MDYRTPRTSA-N	409.483	-0.604	30	20	HBED	
CC#CC[C@H](C(=O)N1CCOC[C@]2(CN(C(=O)C(O)O)CCO2)C1)c1ccccc1	1830396775	DJMDQFOELSSBRD-PGRDOPGGSA-N	416.474	-0.049	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCC#N)C2)C1	1831324321	NUCYPQJODUXTIZ-RHSMWYFYSA-N	416.500	-0.926	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccnnc3O)C2)C1	1831396663	OXTYBLOXLIUPIU-LIRRHRJNSA-N	404.423	-0.710	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3noc(C)n3)CCO2)C1	1832919953	AYUIYFXRHSKMAU-AUUYWEPGSA-N	406.439	-0.585	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(O)n[nH]3)CCO2)C1	1835857179	OMDPLXVZIFMOGM-FZKQIMNGSA-N	409.443	-0.014	30	20	HBED	
C[C@@H](CC(N)=O)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837440228	FTNFXDXXXIRMHQ-YPPIZSGTSA-N	423.514	-0.574	30	20	HBED	
Cn1cnc(C(=O)N2CCOC[C@]3(CN(C(=O)C/N=C/c4ccco4)CCO3)C2)n1	1837561476	NMYWVXOMTVJMGA-SVRLSDIQSA-N	416.438	-0.403	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)COCCO)CCO2	1839191920	KFUCYDHFVUWCDM-IBGZPJMESA-N	400.472	-0.566	30	20	HBED	
O=Cc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)s1	1840041805	IXCUFBOZLVUADB-GOSISDBHSA-N	406.416	-0.281	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)S)CCO2)N1CCN(C)CC1	1840162811	INWJNNIHEPIDOQ-FCEWJHQRSA-N	414.572	-0.603	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H]3CCNC(=O)C3)CCO2)C1	1840227612	WJTDHOSPDZNDDG-GQIGUUNPSA-N	409.483	-0.440	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3ccc(O)cn3)CCO2)C1	1840494687	NEBWHXBNQLVSOS-IIBYNOLFSA-N	417.462	-0.176	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(C(=O)NCc3cccc(C#N)c3)CC2)CC1	46040044	NBMZUOUHNLGTHW-UHFFFAOYSA-N	406.512	-0.122	30	20	HBED	
CN1CCN(C)[C@@H](CNC(=O)C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)C1	554041929	LTLNZRKIDGDBBB-INIZCTEOSA-N	402.474	-0.292	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(OCC3CC3)nc2)CC1	560780214	DYURLXXJEAPHRH-UHFFFAOYSA-N	415.494	-0.067	30	20	HBED	
CS(=O)(=O)N1CCC[C@@H]1CNC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1	580377949	SBFBKDCNEQIBGN-OAHLLOKOSA-N	420.495	-0.858	30	20	HBED	
CS(=O)(=O)CCNC(=S)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	729156616	OLSPUZSHLWJIMQ-UHFFFAOYSA-N	416.550	-0.216	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(CC(=O)NCCN/C(O)=C2\N=CC=CC2=O)C(=O)C1	741220981	WZKPMAMDTAWOFA-WUKNDPDISA-N	421.454	-0.292	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N[C@@H](C)COC)sc(=Cc2cnn(C(C)C)c2)c1=O	758067312	GBRLVZHAKSJCDN-AWEZNQCLSA-N	413.503	-0.025	30	20	HBED	
C[C@H](CC(=O)NCCNC(=O)c1cc[nH]n1)/N=C1/NS(=O)(=O)c2ccccc21	780801156	GZMNYOGGHUEEMD-LLVKDONJSA-N	404.452	-0.227	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)[C@H]1CCCO1	809305563	FVEZWBWLZRHMOO-DLBZAZTESA-N	423.466	-0.044	30	20	HBED	
Cc1cc(C)n(Cc2nnc(N3CCO[C@H](C#N)C3)n2C[C@@]2(O)CCN(C)C2)n1	1290648258	ROYBXDNYXFUJGD-VQIMIIECSA-N	400.487	-0.065	30	20	HBED	
Cn1ncc2c(N3CCN(C(=O)CCN/C(O)=C4\N=CC=CC4=O)CC3)ncnc21	1318912368	OQZPHBNAYWBRMH-KNTRCKAVSA-N	410.438	-0.072	30	20	HBED	
CS(C)(=O)=NS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C#N)s2)CC1	1655332548	XYVODVCWQQZCCR-UHFFFAOYSA-N	412.540	-0.102	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](C)NC(=O)CCC)C2)C1	1779246036	OFOFRCLFYSSYSL-FCDDRNRXSA-N	420.510	-0.021	30	20	HBED	
N#Cc1ccc(C(=O)N2CC[C@]3(C2)CN(C(=O)[C@@H](O)N2CCOCC2)CCO3)cc1	1780697696	UIGMVOSLPBLTIU-CTNGQTDRSA-N	414.462	-0.348	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H]3CCCS3(=O)=O)[C@H]2C1	1790745492	RTNMIJDZSQCJRW-QUSNUVHPSA-N	412.508	-0.418	30	20	HBED	
C#CCCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCN(C(C)=O)CC3)C[C@@H]21	1791268149	SOSCMOLYKDNHSG-UFYCRDLUSA-N	418.538	-0.066	30	20	HBED	
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@@H]1CCCCO1)n1cncn1	1797818556	RTGVPCGHWROPNW-WPRXIMOUSA-N	420.470	-0.042	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)O)C2	1802128851	UPURZLSAISMNTD-QMHWVQJVSA-N	409.483	-0.127	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@H]1CCN(C(=O)[C@@H]2C[C@H](O)CN2)[C@@H]1c1cccnc1	1803550283	MLRUZJMUKMMFIL-GYFISPQKSA-N	400.479	-0.152	30	20	HBED	
CNC(=S)NCCC(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812880385	JUVRCCREWGCZQN-KBXCAEBGSA-N	417.491	-0.341	30	20	HBED	
N#Cc1cccc(CCC(=O)N2CCO[C@@]3(COCCN(C(=O)C(O)O)C3)C2)c1	1830456074	DEHDEJXRXAYEGF-FQEVSTJZSA-N	403.435	-0.742	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cccn(C)c3=O)CCO2)C1	1831880621	BJPBUPFHQVAVIU-IERDGZPVSA-N	417.462	-0.506	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3nc(C)cc3C)CCO2)C1	1833035630	NBQBDIOSIMSKAP-NQIIRXRSSA-N	418.494	-0.005	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(O)n[nH]3)CCO2)C1	1835854756	PGXJSMYEXDEICA-IFXJQAMLSA-N	408.455	-0.242	30	20	HBED	
CNC(=O)CC(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837440609	PHFVHAWBVDFUOC-MRUVXERFSA-N	409.487	-0.949	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3cc[nH]n3)CCO2)C1	1839720107	JCCDGISTKDJWRT-FQEVSTJZSA-N	418.498	-0.310	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)n3cnnn3)C2)C1	1840295474	QMTLJGHRFWDVFW-VQIMIIECSA-N	404.471	-0.116	30	20	HBED	
Cn1cc(C#N)c(=O)n(CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1=O	11265821	LWSXJGSKORGBRS-UHFFFAOYSA-N	420.447	-0.481	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(C(=O)c3ccc(O)cc3)CC2)C1=O	436916493	WTTLWLZGEUBUTN-UHFFFAOYSA-N	400.391	-0.347	30	20	HBED	
Cn1cc(-c2noc(-c3ccc(S(=O)(=O)NCCC#N)cc3)n2)c(=O)n(C)c1=O	445552591	JPHIGCUGCWQLQW-UHFFFAOYSA-N	416.419	-0.007	30	20	HBED	
CN1CCN(C(=O)CCNC(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)CC1	460605951	KRKVRGOZWRGFCQ-UHFFFAOYSA-N	410.438	-0.642	30	20	HBED	
C=C(C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N(C)CC(=O)N1CCOCC1	460769397	IVZDEGBUTMAPNT-ZDUSSCGKSA-N	400.505	-0.241	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NC2CCN(S(=O)(=O)N3CCOCC3)CC2)cn1	514413086	VYROVHGXFQYWMW-UHFFFAOYSA-N	415.497	-0.727	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NC)sc(=Cc2cccc(OCC)n2)c1=O	532419617	RLKVDPNNGVIMQR-UHFFFAOYSA-N	402.476	-0.011	30	20	HBED	
CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cc(C#N)ccc2OCCOC)CC1	542299638	ILNLPXUEPFSBCY-UHFFFAOYSA-N	417.466	-0.198	30	20	HBED	
Cc1nc(=NC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)n(-c2ccc(C#N)cc2)[nH]1	610389178	IBGGDTOTVJMOSA-JHNDHUHGSA-N	406.402	-0.030	30	20	HBED	
C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)[C@H](C#N)C(=O)N1CCS(=O)(=O)CC1)C2=O	732909707	FHBHYNBSKPBHMA-FHSNZYRGSA-N	424.479	-0.547	30	20	HBED	
CN1CCC[C@@H]1C(=O)N1CCN(C(=O)NCCN/C(O)=C2\N=CC=CC2=O)CC1	766983827	RFHOILJMWSVWTH-UVTIVQHFSA-N	404.471	-0.539	30	20	HBED	
C#C[C@H](NC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1CCCO1	773795480	JDTOLPBASJPEGX-IRXDYDNUSA-N	421.475	-0.057	30	20	HBED	
Cn1cc(S(=O)(=O)NN=C2CCN(CCC(F)(F)F)CC2)c(=O)n(C)c1=O	779781487	DQJRTTZDBWCFTR-UHFFFAOYSA-N	411.406	-0.234	30	20	HBED	
COC(=O)C1(C#N)CCN(C(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1	1272409150	SPEBJJURSOJGFE-LBPRGKRZSA-N	410.452	-0.543	30	20	HBED	
Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1	1318108127	YCTKBPZSMWNAIX-MSOLQXFVSA-N	423.539	-0.352	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1nc3ncccn3n1)C2	1782010010	FJVWHQRNDZWQCQ-BFUOFWGJSA-N	412.406	-0.660	30	20	HBED	
C=CCOCCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3C(=O)C=CC3=O)[C@H]2C1	1791390061	AEFDMYOFPRUEAR-ULQDDVLXSA-N	419.478	-0.126	30	20	HBED	
Cc1nn[nH]c1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@@H]1CCCCO1	1797811445	ODJLNKOONDGJEH-BRBLYUKFSA-N	406.443	-0.155	30	20	HBED	
COc1cc(C#N)cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CNC(N)=O)C3)c1	1798580398	XKTHBQDXVFZMBY-XOIINTDNSA-N	401.423	-0.562	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc(O)c([N+](=O)[O-])c1	1799487065	ZSLXTQJHYWTEHS-DPIQGUFMSA-N	403.347	-0.408	30	20	HBED	
Cc1ccc(-n2ccnn2)c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)c1	1799865731	VYEDGFLXBDUVFJ-YVWYUNDQSA-N	423.429	-0.133	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CSCC(=O)O	1801021412	GLTJFFYYAUSMNY-OQMKEHIESA-N	400.497	-0.033	30	20	HBED	
NC(=O)c1nccnc1C(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812881660	YNGXQHFDXFGXSY-SCLBCKFNSA-N	422.401	-0.622	30	20	HBED	
C[C@H](C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)C#CC(=O)O)CC2)N1CCN(C)CC1	1822697552	RKGJEMXZFSBCEN-OLZOCXBDSA-N	419.507	-0.221	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cccnc1S)CCO2	1829800410	YAFPLKJOMIQLET-GOSISDBHSA-N	405.432	-0.472	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](CC)NC(C)=O)CCO2	1830325635	UZHSJWRPPJETSD-VPWXQRGCSA-N	411.499	-0.051	30	20	HBED	
COc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC4CC4)CCO3)C2)nn1	1831216311	KRERLUOKGKULSI-FQEVSTJZSA-N	400.435	-0.031	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(=O)ccn3C)C2)C1	1831397812	XIBPSILDWKKKEW-HRAATJIYSA-N	417.462	-0.506	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)ncn3)C2)C1	1831419647	PSNLYSCSTDACTQ-IFXJQAMLSA-N	406.439	-0.157	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC1CCN(C2CCN(C(=O)c3nc[nH]n3)CC2)CC1	1833075209	ZGKPNJMDGIYARM-ARJAWSKDSA-N	415.498	-0.152	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(CN(C(=O)Cc4ncccn4)CCO3)C2)c1	1833168243	ZWHWIPFTIRMBEI-HXUWFJFHSA-N	410.434	-0.011	30	20	HBED	
COC(=O)NCC(=O)N1CCOC[C@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837567529	PZFCLGQREITZMT-MVHAPSEQSA-N	422.438	-0.489	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)c4n[nH]cc4[N+](=O)[O-])CCO3)C2)CC1	1837794684	XDIZLHIVMVOUKO-QGZVFWFLSA-N	404.383	-0.308	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@]2(C1)CN(C(=O)c1ncon1)CCO2	1838316718	HQFBUVMHKYDGHJ-HGMDMCOWSA-N	406.443	-0.389	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)n3cnnn3)C2)C1	1839890496	CXGWOAZRJJDHCG-BBRMVZONSA-N	414.413	-0.098	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CCN2C(=O)c3ccccc3S2(=O)=O)c1=O	25521933	DGDDQYXXVKVRBH-UHFFFAOYSA-N	418.431	-0.612	30	20	HBED	
CCN(C[C@H](C)C#N)S(=O)(=O)N1CCN(S(=O)(=O)Cc2ccon2)CC1	410137010	UYWVJGPNLNKHTK-CYBMUJFWSA-N	405.502	-0.152	30	20	HBED	
CCN(C1CN(S(=O)(=O)N(C)[C@H](C)CC#N)C1)S(=O)(=O)N(C)[C@@H](C)CC#N	509246702	IDYGJBONDNKFTI-KGLIPLIRSA-N	420.561	-0.050	30	20	HBED	
C=CCN(C(=O)CNS(=O)(=O)c1ccc(C(=O)O)cc1)[C@H]1CCS(=O)(=O)C1	532604140	BVYHCKNYABQELW-ZDUSSCGKSA-N	416.477	-0.135	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cn(Cc3ccccc3)nn2)CC1	550866595	UTEMYIMHAWXJSD-UHFFFAOYSA-N	411.466	-0.289	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc3occc3c2)c(=O)n1CC(N)=O	552007608	ULGFVOGHEAXRPK-UHFFFAOYSA-N	408.439	-0.053	30	20	HBED	
N#CCN1CCC(NC(=O)C(=O)NCCCN2C(=O)NC3(CCCCC3)C2=O)CC1	585704666	LBVGUZFADWNWSF-UHFFFAOYSA-N	418.498	-0.148	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)Nc2ccc(Br)cn2)CC1	761028868	LAKVBUNWSNDIKH-UHFFFAOYSA-N	416.301	-0.132	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccn(C)c2)c1=O	763437281	NTLPKYSMBAVKIQ-UHFFFAOYSA-N	402.476	-0.743	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)N[C@@H]2CNC(=O)C2)c1	784868728	OFSOMZXERLGUHQ-GPIITSRYSA-N	407.452	-0.557	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)[C@H]1CCCO1	787183550	JOXXLORLAOWNRE-IAGOWNOFSA-N	412.446	-0.828	30	20	HBED	
COc1cc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(C)c2=O)ccc1F	1324409746	RFEKOBIPUHEGTO-UHFFFAOYSA-N	403.435	-0.044	30	20	HBED	
C#CCCCC(=O)N1CC[C@@]2(C1)CN(C(=O)CN1CCS(=O)(=O)CC1)CCO2	1783903561	SLNYZEWMPDFMJC-LJQANCHMSA-N	411.524	-0.650	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3nc4ncccn4n3)C[C@@H]21	1784484090	ROPFTYOBMJMWNN-VGWMRTNUSA-N	412.450	-0.244	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CCc4nc[nH]c4C3)C[C@@H]21	1791077980	OHYMVUFVODBXEW-WSMBLCCSSA-N	400.435	-0.418	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)Cn3ccnn3)c2c1	1795893567	ABUMGIQTPWEEJQ-ZSBFGKGUSA-N	420.433	-0.071	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnoc1COC	1796684878	ZGLPLLVGWFTLFE-PXAQZEHQSA-N	418.450	-0.117	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)CCCOC)C2)C1	1829762372	IIVAGWYTXXYQTH-HCZHMGAMSA-N	409.483	-0.272	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CCNC(=O)c3ccc[nH]3)CCO2)C1	1832880227	DAMOKLHGRKIBPO-IFXJQAMLSA-N	424.523	-0.091	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)C[C@H](NC)C(=O)O)CC2)CC1	1833464851	XTLRRRLEQAXKKH-YJBOKZPZSA-N	422.526	-0.341	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3nccnc3OC)CCO2)C1	1833502013	FJDUGTOYIGMICW-FOIQADDNSA-N	418.450	-0.407	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)COc4ccc(O)nn4)C3)C2)CC1	1835346539	GLGAFWVXPMSHSF-IBGZPJMESA-N	417.422	-0.679	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CCCO1)CCO2	1836217134	QUVKQHZCNDGXMC-VPCYTDGVSA-N	407.467	-0.520	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CN1CCN(C(C)=O)CC1)CCO2	1836768800	CUSOZMKERXDGOB-OAQYLSRUSA-N	420.510	-0.980	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838733166	QHAVJXJXDUOCTJ-BFUOFWGJSA-N	403.439	-0.532	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1)n1ccnn1	1838740298	JSISKCQOTXZDFM-LIRRHRJNSA-N	413.438	-0.191	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(OC2CCN(C(=O)[C@H]3CCNC(=O)C3)CC2)CC1	1838774163	QCRYAZDFYYAESZ-AWEZNQCLSA-N	405.451	-0.401	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3cn4nc(C)sc4n3)C2)C1	1839806177	FCWBTGMOCZTPJF-SFHVURJKSA-N	403.464	-0.269	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3[nH]cc4c3CCC4)C2)C1	1840043340	SLLXUGVMWUTPNY-FQEVSTJZSA-N	401.419	-0.339	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C#Cc3ccccc3)C2)C1)n1cnnn1	1840475795	LOIGRKDGBDZWJZ-LAUBAEHRSA-N	424.461	-0.258	30	20	HBED	
O=C(CNCP(=O)(O)O)N1CC2(CCCN2C(=O)C#CC2(O)CCCCC2)C1	1844282320	BTKFUUFLEXBVEF-UHFFFAOYSA-N	413.411	-0.387	30	20	HBED	
Cn1c(=O)c2ccn(CC(=O)N3CCN(c4ccc(C#N)cn4)CC3)c2n(C)c1=O	465071907	JTZMQGHVMBXZGA-UHFFFAOYSA-N	407.434	-0.346	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1	610798650	KSDDZDNKFQNTGR-TZMCWYRMSA-N	414.509	-0.235	30	20	HBED	
Cn1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(=O)n(C)c1=O	734994943	WVSCMJXGJRIECL-UHFFFAOYSA-N	417.447	-0.898	30	20	HBED	
C#CCOc1cc(F)ccc1NC(=O)C(=O)NCCC(=O)N1CCN(C(C)=O)CC1	743907844	ZGLWOGBMVSMNJV-UHFFFAOYSA-N	418.425	-0.027	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N[C@H](C)COC)sc(=Cc2ccc(C)cn2)c1=O	761836024	NHQWKGCTSLNNEZ-CQSZACIVSA-N	416.503	-0.086	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)Cc2csc(N3CCOCC3)n2)CC1	773933197	VDFNZEMRBGZPOP-UHFFFAOYSA-N	405.524	-0.194	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)CCn3ncn(C)c3=O)CC2)o1	815271579	DOONXOKWZJXHHL-UHFFFAOYSA-N	403.399	-0.968	30	20	HBED	
C#CCC[C@@H](O)CNC(=O)C(=O)Nc1ccc(N2CCN(C(=O)OC)CC2)nc1	815633108	GOMBLXROEPQFJA-OAHLLOKOSA-N	403.439	-0.201	30	20	HBED	
N#C[C@]1(F)CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCC(=O)N2CCOCC2)C1	1770727720	JUXABNWXDLAENC-SCLBCKFNSA-N	405.434	-0.080	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2nc[nH]n2)C1	1777771259	WDXMGHARNPAXFF-LFSDFAJISA-N	402.455	-0.209	30	20	HBED	
O=C1C[C@H](C(=O)N2CCO[C@]3(CCN(C(=O)/C=N/O[C@@H]4CCCCO4)C3)C2)CN1	1779107613	VHHXIRHZEWIMEX-KAOJBENESA-N	408.455	-0.519	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)c3ccccc3-n3nccn3)C2)C1	1781838033	AACGWBUKNZJWBG-HXUWFJFHSA-N	409.402	-0.201	30	20	HBED	
CC(=O)NCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(C)(C)NCCC#N)[C@H]2C1	1786860204	OCRZPRQENKWUOC-ULQDDVLXSA-N	407.515	-0.226	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)c4cc(O)nc(O)n4)[C@H]3C2)c1	1787440066	COVZSHHKWBBDBO-HUBLWGQQSA-N	412.406	-0.005	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN(C)C(C)=O	1793748202	YEQASWHZXNVEOD-HGKCTWBKSA-N	409.483	-0.046	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)ON=C(C)C	1799394738	RGUZLCDIYNJPBX-USACIQFYSA-N	412.487	-0.472	30	20	HBED	
C[C@H](S)C(=O)NC[C@@H]1CCN(C(=O)CN(C)C(=O)C(=O)O)[C@@H]1c1cccnc1	1813039743	AIEFLZOXCJWKPE-CORIIIEPSA-N	408.480	-0.051	30	20	HBED	
C[C@H](S)C(=O)NC[C@H]1CCN(C(=O)CN(CCO)CCO)[C@H]1c1cccnc1	1813042036	WCWNKTNECRMQAB-LESCRADOSA-N	410.540	-0.308	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831208326	LJRSMNHVWGVYSF-DNVCBOLYSA-N	412.508	-0.463	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@@H]2CNC(=O)O2)CCO3)c1	1831571830	NVXDYUNIAMIMIV-KBXCAEBGSA-N	403.395	-0.935	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3nc(C)no3)CCO2)C1	1836071312	IBVCBYLJPXAFKP-YWZLYKJASA-N	422.482	-0.050	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CSCC(=O)O)CCO2)C1	1840191266	OOORSALREZEKOX-KDOFPFPSSA-N	414.480	-0.701	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCn3ccnn3)CCO2)C1	1840445682	GSPKICCIYAMLGE-QFBILLFUSA-N	407.471	-0.284	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)C[C@@H]1NC(=O)NC1=O	1848129787	YMDOOESMOALDJW-KKUMJFAQSA-N	411.418	-0.263	30	20	HBED	
N#Cc1ccc(O[C@@H]2CCN(CC(=O)NC(=O)N[C@H]3CCS(=O)(=O)C3)C2)nc1	428821053	WGDQPFJZXGHOQQ-UONOGXRCSA-N	407.452	-0.581	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)NC[C@H]1CCN(S(C)(=O)=O)C1	510333888	BDMZITADRAMMJF-ZIAGYGMSSA-N	407.500	-0.150	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCN(CC(=O)N3CCCC3)CC2)CC1	512400366	PPCXXOAFCZPAHT-LJQANCHMSA-N	404.559	-0.081	30	20	HBED	
CC(C)N(CCC#N)C(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	527104612	BMYAXCUCIPYMSV-UHFFFAOYSA-N	421.479	-0.104	30	20	HBED	
C=CCNC(=O)CNC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1	538598469	FYCURZCCOVLOMA-UHFFFAOYSA-N	408.480	-0.429	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)c(C)c2)c(=O)n1CC(N)=O	608911164	OCMSTRKTOAUAAW-UHFFFAOYSA-N	414.487	-0.259	30	20	HBED	
N#Cc1cc(S(N)(=O)=O)ccc1N1CCN(S(=O)(=O)Cc2ccon2)CC1	742423784	UKYCIMUYWLLKRO-UHFFFAOYSA-N	411.465	-0.154	30	20	HBED	
C[C@@H](C(=O)OCC(=O)N(CCC#N)CCC#N)N1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	745443083	CFNKFTRVTNFSFV-HJORKGSMSA-N	402.407	-0.264	30	20	HBED	
CS(=O)(=O)N[C@@H]1CCC[C@@H]1CNC(=O)C/N=C1/NS(=O)(=O)c2ccccc21	757130989	KFHGAHDESRDPMB-DGCLKSJQSA-N	414.509	-0.441	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(Cc2ccc(S(=O)(=O)N(C)C)cc2)CC1	766250709	TZWYHUWBTJYFPH-UHFFFAOYSA-N	400.526	-0.478	30	20	HBED	
CS(=O)(=O)N1CC[C@H](Cn2c(-c3cnccn3)nnc2N2CCO[C@H](C#N)C2)C1	1316352602	WXKJYZDPLBPBPY-UONOGXRCSA-N	418.483	-0.255	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccc3c(c2)CCC3)c(=O)n1CC(N)=O	1318789839	HWPMENURQPBJLI-UHFFFAOYSA-N	410.499	-0.087	30	20	HBED	
N#C[C@H]1CN(c2nnc(CN3CCCC3=O)n2CC2(C(N)=O)CCOCC2)CCO1	1555995272	NZTCJQVDOPCGOW-AWEZNQCLSA-N	417.470	-0.589	30	20	HBED	
N#Cc1cnc(N2CCN([C@@H]3CS(=O)(=O)C[C@H]3O)CC2)c(Br)c1	1612218436	UPBMXOGMHDJNCB-CHWSQXEVSA-N	401.286	-0.004	30	20	HBED	
CNC(=O)[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@]2(O)CCOC2)CCO1	1696963720	TYRQIUZVCXHIJL-UZLBHIALSA-N	412.450	-0.081	30	20	HBED	
N#C[C@H]1CN(c2nnc(CN3CCCC3=O)n2CCS(=O)(=O)CC2CC2)CCO1	1698493530	SVXVCRDPHNNBAI-HNNXBMFYSA-N	422.511	-0.046	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779016312	CXJQIOXESYMKQX-AUUUKSDWSA-N	400.501	-0.667	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](C)NC(=O)c3cnccn3)C2)C1	1779180980	BZIDWQPBWACPQU-LXIYXOSZSA-N	407.496	-0.257	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](COC)NC(C)=O)C2)C1	1779310486	KWEDGRQXZUTEPD-YLJYHZDGSA-N	411.499	-0.050	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)CC[C@H](N)C(N)=O)C3)c1	1780177730	FVRHTRIOYRIVTB-YYFZDKIDSA-N	416.482	-0.393	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3csnn3)C[C@@H]21	1783529252	JAHVOHWKBRHXHK-BVZLNYOGSA-N	405.480	-0.010	30	20	HBED	
CC(C)[C@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN(C)C(=O)C(=O)O)C[C@@H]21	1784539483	UIZBMDYCVNZDKD-ABHRYQDASA-N	415.512	-0.537	30	20	HBED	
O=C(Cn1cncn1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2	1795852216	ICBRLMFGDPBLAQ-HGKCTWBKSA-N	401.467	-0.434	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(C#N)CC1)C2)[C@@H]1SC(=N)NC1=O	1796427087	VRKRSUDITKSRRD-LBELIVKGSA-N	405.480	-0.318	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCNC(=O)C1)C2	1797785315	NGOMYROAMWSLAG-PDOICOKGSA-N	417.506	-0.199	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@]1(O)CCN(C(=O)OC(C)(C)C)C1)C2	1800454985	WWHSERSQXASXOR-IDLUEMFASA-N	407.467	-0.419	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3cn(C)cn3)C2)C1	1829765184	LCRYYAGPOCSSTP-BBIZLLLXSA-N	417.466	-0.652	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCCS3(=O)=O)C2)C1	1830061558	KSPGITGRRHMIOO-RDTXWAMCSA-N	413.496	-0.430	30	20	HBED	
CNC(=O)CC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1831274826	MUFJVWRNRLURMA-OAQYLSRUSA-N	421.494	-0.723	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc[n+]([O-])cc3)C2)C1	1831396099	HURCNPPWITVIMT-OXJNMPFZSA-N	403.435	-0.572	30	20	HBED	
Cn1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C(C)(C)NCCC#N)C3)C2)n1	1834245001	KOBNRAAZNUQVLD-FQEVSTJZSA-N	418.498	-0.228	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H]3CCC(=O)N3)CCO2)C1	1835308136	XYIPFTCHQUPLRU-CLCXKQKWSA-N	410.471	-0.478	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)C(=O)C3CC3)C2)C1	1835674881	GSKHGUDXRRGBEF-FQEVSTJZSA-N	406.483	-0.296	30	20	HBED	
COc1ccc(CC(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@H](C)O)CCO3)c(C#N)c1	1840026786	VSYLIHNWFWHKTG-BTYIYWSLSA-N	417.462	-0.053	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cncc(O)c3)CCO2)C1	1840060215	XQZUWAXPAQDHRI-QRWLVFNGSA-N	403.435	-0.105	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccncc3=O)C2)C1	1840169463	GNUHGLWYEUTUOH-FQEVSTJZSA-N	402.451	-0.497	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCCC12CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1844158274	JWUSWBBCPZNHBP-LBDLAYEZSA-N	412.443	-0.217	30	20	HBED	
CC(=O)NCCN([C@@H](C)C(=O)OC(C)(C)C)S(=O)(=O)N1CCO[C@@H](C#N)C1	409511012	CUNYLWFUHHILEC-JSGCOSHPSA-N	404.489	-0.376	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(C(=O)c3ccccc3O)CC2)C1=O	436915900	SYXJLMSJMFVZNC-UHFFFAOYSA-N	400.391	-0.347	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(S(=O)(=O)c1cc(C#N)ccc1Cl)C2	466736539	WQSPQPGSJOLGJW-UHFFFAOYSA-N	424.870	-0.137	30	20	HBED	
C=CCN1CC[C@H](N(C)CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)C1=O	499993823	BVUKVUGVRLQGPF-IKGGRYGDSA-N	413.540	-0.100	30	20	HBED	
CC(=O)N1CCN(C(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)[C@@H](C)C1	517259054	VQBVMJNGQMPIOB-KBXCAEBGSA-N	411.462	-0.145	30	20	HBED	
CN(C)C(=O)Cn1cnc(NC(=O)C(=O)N2CCCN(c3ccccc3C#N)CC2)n1	527380090	ODJRPIDIUZXSBE-UHFFFAOYSA-N	424.465	-0.085	30	20	HBED	
C=C(C)Cn1c([C@@H]2COCCO2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1	549275662	HTJJWMZVCZXVJT-HNNXBMFYSA-N	404.471	-0.131	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)N2CCN([C@@H](C)C(=O)NCCCOC)CC2)CC1	561414243	SGOYJEABUQGCPB-KRWDZBQOSA-N	423.558	-0.562	30	20	HBED	
COc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)NCCn2cnc(C#N)n2)cc1	588019927	UJOOOBHJZRPMGT-WFASDCNBSA-N	420.451	-0.901	30	20	HBED	
N#Cc1cc(O)cc(C(=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)c1	589181840	HCWSWUVEORVWSV-OAHLLOKOSA-N	406.464	-0.675	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(Cc3cn4ccccc4n3)CC2)C1=O	623213643	WFUPJBBVFALBFA-UHFFFAOYSA-N	410.434	-0.045	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@H](C)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)CC1	733150077	AEOUFAZFAUVJPL-ULQDDVLXSA-N	402.495	-0.166	30	20	HBED	
O=C(Cn1ccc(C=NO)nc1=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	736302644	OYMUACBWMRRLCZ-UHFFFAOYSA-N	421.435	-0.289	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2cn(CC(N)=O)nn2)cc1	742230755	YLGSHYBWTIFXED-HMMYKYKNSA-N	405.440	-0.172	30	20	HBED	
CCOCCS(=O)(=O)NCC(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C#N	757591386	WQVNUPACDIMNOH-QWHCGFSZSA-N	404.489	-0.182	30	20	HBED	
C[C@@]1(c2ccc(Br)cc2)NC(=O)N(CC(=O)NCC(=O)NCC#N)C1=O	804822212	HVIULBCMZVVLHM-INIZCTEOSA-N	422.239	-0.028	30	20	HBED	
CC(=O)N1CCN(C(=O)COC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1	921172747	PTLDJABWBOTHJG-UHFFFAOYSA-N	422.463	-0.274	30	20	HBED	
O=C(C#CC1CC1)N1CCN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)[C@H]2CS(=O)(=O)C[C@H]21	995446092	RFSFDMVXIMBBPU-WZSRKYPNSA-N	404.488	-0.340	30	20	HBED	
C=CCNC(=O)NC(=O)CN1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)[C@@H]1OC[C@@H]2COCC[C@@H]21	1109544725	KAYUECCQZGSYEA-SRFBJZQXSA-N	406.483	-0.229	30	20	HBED	
Cc1ccc(C#N)cc1C(=O)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	1465381830	OLVXTJZESJOOHJ-INIZCTEOSA-N	404.492	-0.072	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CC[C@@]2(CN(C(=O)C#Cc3ccccc3)CCO2)C1	1778782480	LVWJPMPOSLWUHC-GHTZIAJQSA-N	415.446	-0.068	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N1CC[C@]2(CN(C(=O)CN(CCO)CCO)CCO2)C1	1778886616	RTFHAJHCKGYRRF-RXVVDRJESA-N	409.527	-0.129	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](C)Cn3cncn3)C2)C1	1779213244	FHXDNSLRDAANAX-PBJXNIARSA-N	416.482	-0.398	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3C(=O)CNC3=O)[C@H]2C1	1784950472	OUABMBYZVHYWJX-WFGGJUAMSA-N	412.512	-0.528	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CC[C@@H]4CCC(=O)N4C3)C[C@@H]21	1791078937	MGJQMRFZWOXKPD-KSWRQPAISA-N	417.462	-0.545	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1CCCC1)C2	1792490942	RJQANVHNAIXAPF-OSQPQIOTSA-N	404.511	-0.080	30	20	HBED	
COc1cnc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C(C)(C)NCCC#N)C3)cn1	1794948381	BTKZLSIISPYPCW-XOIINTDNSA-N	416.482	-0.030	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCc3c(C(=O)OCC)ncn3C1)C2	1800455607	JHNFIQJLVYLNDB-ZXFNITATSA-N	414.462	-0.155	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNC(=O)C(F)(F)F	1801034006	XLTSIHXKDLLCNN-GFQSEFKGSA-N	421.416	-0.172	30	20	HBED	
CCNC(=S)NCC(=O)N1CCCC[C@@H]1c1cc(NC(=O)C#CC(=O)O)n[nH]1	1822203260	OHEYTDYKOJCTJH-GFCCVEGCSA-N	406.468	-0.026	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)CCC(C)=O)C2)C1	1829765075	FYICADUNBXRYAQ-BPJPHKDRSA-N	407.467	-0.330	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccnnc3O)C2)C1	1831396660	OXTYBLOXLIUPIU-AUUYWEPGSA-N	404.423	-0.710	30	20	HBED	
Cn1cnc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C(C)(C)NCCC#N)C3)C2)c1	1834444760	NQHWFVZDSNQSGT-FQEVSTJZSA-N	418.498	-0.228	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc4n(n3)CCNC4=O)CCO2)C1	1834564649	GBKQYIJZSSKWBX-KPZWWZAWSA-N	423.495	-0.985	30	20	HBED	
CNCCCC(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1835660517	BOBGIYHCBUZICD-HXUWFJFHSA-N	409.531	-0.276	30	20	HBED	
CC[C@H](O)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1	1837486549	JEJHLZUWEXZQJD-UWJYYQICSA-N	408.495	-0.088	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccnnc3O)CCO2)C1	1838366488	KYMODESYFFLMBW-KUHUBIRLSA-N	404.423	-0.710	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCOC[C@]2(CN(C(=O)C#C)CCO2)C1	1839811536	APHVRPOCBMMSFU-IERDGZPVSA-N	419.478	-0.007	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CNC(=O)C3)C2)C1)C(F)(F)F	1839894398	AZVUGMMYHGXZEB-MLGOLLRUSA-N	405.373	-0.303	30	20	HBED	
CC(C)(C)n1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)n1	1840041139	UESFBWKOCPHBNU-FQEVSTJZSA-N	418.450	-0.204	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2)n1ccnn1	1840815404	OXUVINWRCHKZCE-KXBFYZLASA-N	402.455	-0.011	30	20	HBED	
C=CCNC(=O)c1ccc(NC(=O)C(=O)NCC2CN(S(=O)(=O)CC)C2)cc1	443762430	DUHKZXMDXQZAQG-UHFFFAOYSA-N	408.480	-0.061	30	20	HBED	
Cc1cc(N2CCC[C@H](N3CCN(C(=O)NCC(=O)NCC#N)CC3)C2=O)n(C)n1	511915072	DCTSXOJDKVSNTK-HNNXBMFYSA-N	416.486	-0.809	30	20	HBED	
Cc1ccc(C(=O)NC[C@H]2CCN(S(C)(=O)=O)C2)cc1S(=O)(=O)NCC#N	512509767	SCWHNSPACCRRFA-CYBMUJFWSA-N	414.509	-0.192	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccnn2C(C)C)c(=O)n1CC(N)=O	527280072	UCJHCLPJPCKNAE-UHFFFAOYSA-N	402.480	-0.800	30	20	HBED	
COc1cc(C#N)ccc1NC(=O)C(=O)NCCNS(=O)(=O)c1cccnc1	546002884	SGIJLYSXDTYORT-UHFFFAOYSA-N	403.420	-0.005	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCOc2ccc(OC)cc2)CC1	670721635	QSYMSWSPWAXUQK-UHFFFAOYSA-N	404.467	-0.363	30	20	HBED	
C=CCN(Cc1cccs1)C(=O)C(=O)NCCN1CCN(S(C)(=O)=O)CC1	671356603	LYNDAUHURIJFMX-UHFFFAOYSA-N	414.553	-0.044	30	20	HBED	
Cn1cnc(S(=O)(=O)NCC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C#N)c1	756106987	NURMSIMSFZZJTH-LBPRGKRZSA-N	412.472	-0.330	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCN/C(O)=C1\N=CC=CC1=O	765489092	LCEUWYDQSLLVQN-FRTIYWTKSA-N	417.447	-0.132	30	20	HBED	
N#Cc1ccc(N2C[C@@H](C(=O)NCCS(=O)(=O)N3CCOCC3)CC2=O)cc1	1115926564	YPWVCELUBQKGNN-HNNXBMFYSA-N	406.464	-0.311	30	20	HBED	
N#Cc1ccc(N2C[C@H](C(=O)N3CCN(CCS(N)(=O)=O)CC3)CC2=O)cc1	1322305477	YFKXJOXLADAWCV-OAHLLOKOSA-N	405.480	-0.656	30	20	HBED	
C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(S(=O)(=O)N(C)C)CC1	1330740345	LJFQSDKWFWPHFG-LBPRGKRZSA-N	421.549	-0.997	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2CC2CCS(=O)(=O)CC2)CCO1	1698494269	UKEBHXALIPOADT-KGLIPLIRSA-N	408.484	-0.217	30	20	HBED	
COCCn1cc(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)cn1	1769871601	JPJGAPXZCZXDMS-LSDHHAIUSA-N	400.443	-0.151	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CC[C@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1778784941	BROQITFELGEGPV-QZAHWVOCSA-N	422.438	-0.407	30	20	HBED	
CNc1nsnc1C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782009298	JXILDCMQVZSUAF-PIGZYNQJSA-N	407.452	-0.205	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)C3(C(=O)OC)CC3)C2)C1	1783211517	FMDVQPTXEXHGGH-HMECNJMJSA-N	405.451	-0.372	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cnnn3C)[C@H]2C1	1785462257	UPZXHVMJITUDMH-KIDWBVPLSA-N	402.455	-0.733	30	20	HBED	
C#CCCCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN(CCO)CCO)C[C@@H]21	1791444701	ZEDAUWMWGULLPE-FHWLQOOXSA-N	409.527	-0.554	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)C3CC(O)C3)C2)C1	1829762911	VAXSWGYYWAEDBU-BZNGLGKOSA-N	407.467	-0.928	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@](C)(O)C(F)(F)F)C2)C1	1831387927	UCJVIRDODSJIGJ-KBRIMQKVSA-N	422.400	-0.206	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc(O)nc3O)C2)C1	1831425308	STGLWLQFHNNBNZ-DJJJIMSYSA-N	422.438	-0.451	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc[n+]([O-])c3)CCO2)C1	1833271104	XBXLYAHQQNWPLS-JXFKEZNVSA-N	405.451	-0.019	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CCC(=O)N3)CCO2)C1	1835123470	LHTAMNUNZSGPDM-BXTJHSDWSA-N	409.483	-0.706	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](S)C(C)C)C2)C1	1839873696	GSPNUMIXSBRCPQ-SIIHOXLZSA-N	401.529	-0.078	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCNC(C)=O)CCO2	1839883052	MHNIBLMQPNRCRI-FQEVSTJZSA-N	411.499	-0.048	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)n3cnnn3)CCO2)C1	1840479174	OKCGCXOGEKYEGN-HDMKZQKVSA-N	423.474	-0.509	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCOC1)CCO2	1840536107	KHNXQMCYEZOVHF-MAETVRKBSA-N	408.499	-0.049	30	20	HBED	
N#Cc1ccc(OC[C@@H](O)CN2C(=O)N[C@H](CC(=O)N3CCOCC3)C2=O)cc1	25233829	VPFRRYSKOIYWGE-GOEBONIOSA-N	402.407	-0.533	30	20	HBED	
N#Cc1ccc([C@H](C(N)=O)N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)cc1	533357256	CWYWJHCROOBNDW-MRXNPFEDSA-N	417.447	-0.217	30	20	HBED	
COCCn1nnc2c1CCN(CC#CCN1CCc3c(nnn3CCOC)C1)C2	549797436	LNEHNYKONMKXRF-UHFFFAOYSA-N	414.514	-0.418	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H](c2ccc(F)cc2)N(C)C)CC1	559750293	YREAZBOAMCUFHC-SFHVURJKSA-N	419.501	-0.009	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCCOC[C@@H]3CCOC3)CC2)c1C#N	588108472	ZCXWUXQNXPHNKQ-OAHLLOKOSA-N	404.471	-0.582	30	20	HBED	
N#CCN1CCC(NC(=O)C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)CC1	588125443	BRDJUKJDRXFDHR-UHFFFAOYSA-N	418.542	-0.363	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccc(F)c(C)c2)c(=O)n1CC(N)=O	609220688	AXHVOBAKPUJSHC-UHFFFAOYSA-N	402.451	-0.128	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN(S(=O)(=O)N(C)C)CC2)CC1	611370997	FJGVXAOXAFVBEH-INIZCTEOSA-N	400.549	-0.897	30	20	HBED	
CN(C)S(=O)(=O)CCCOC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	731917875	OXOBEWKSVSVIQE-UHFFFAOYSA-N	403.482	-0.060	30	20	HBED	
COC(=O)CN(CC#N)CC(=O)NN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O	746454493	BELOQXGJFRUMNE-SFHVURJKSA-N	403.395	-0.508	30	20	HBED	
C#CCOCCNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1	753380286	YBHDPDCBJHZHGZ-UHFFFAOYSA-N	406.464	-0.153	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(CC[S@](C)=O)CC1	765639079	BYKHFCLXKFSNET-RXBISOJRSA-N	412.537	-0.252	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NCc2ccc(N3CCC[C@H](C(N)=O)C3)cc2)CCO1	800014334	XUOCISJYNLKHAV-DOTOQJQBSA-N	407.496	-0.053	30	20	HBED	
C#CCN1CCC(C(=O)N2[C@H]3CC[C@@H]2C[C@@H]3NC(=O)[C@H]2CC[C@@H](C(N)=O)O2)CC1	1000443026	BDMLWPYNXQQSCW-RSJGLCBASA-N	402.495	-0.387	30	20	HBED	
N#Cc1cccc([C@H](O)CN2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)c1	1657753676	ORXVVRPEJZHAHZ-DLBZAZTESA-N	413.521	-0.274	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CC[C@]2(CN(C(=O)COc3ccccc3C#N)CCO2)C1	1781251938	JXRIKWGNBGSQSF-QRWLVFNGSA-N	400.435	-0.099	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@]2(CN(C(=O)CN3C(=O)CNC3=O)CCO2)C1	1781391918	WOHFBXHQGHYBLV-UGSOOPFHSA-N	409.443	-0.831	30	20	HBED	
C#CCCCC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CN(CCO)CCO)C2	1782190587	BRUWWTRSABEHDI-WIYYLYMNSA-N	409.527	-0.410	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](CC)NC(C)=O)C[C@@H]21	1783528115	HBMXBFCRZPMICR-OXLFWHROSA-N	420.510	-0.261	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)n3cnnn3)C[C@@H]21	1789894777	CYJNSCDTYLWISA-VGWMRTNUSA-N	420.470	-0.277	30	20	HBED	
C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](O)CCNC(=O)OC(C)(C)C)C[C@@H]21	1790793108	YWWQLSURQWMKBY-JONQDZQNSA-N	409.483	-0.125	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nccnc1C(N)=O)C2	1793358995	YICCSTHAMKRTFW-FQUUOJAGSA-N	403.439	-0.630	30	20	HBED	
CN[C@@H](CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C/N=C/c1ccco1)C(=O)O	1797837383	SHGCRICFZYYFRI-MBYQOVKHSA-N	406.439	-0.649	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1=NN(c3ccccc3)C(=O)C1)C2	1800775761	FVPKPLGNATVPQK-VTEUUUEMSA-N	424.413	-0.543	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCC#N)C2)C1	1831324330	NUCYPQJODUXTIZ-YOEHRIQHSA-N	416.500	-0.926	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC(=O)NC3)C2)C1	1831418989	IZVYOZLIHRVLIS-QINHECLXSA-N	409.483	-0.440	30	20	HBED	
Cn1ccnc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1834393303	OQSBBBYOLXZJIQ-FQEVSTJZSA-N	418.498	-0.228	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)CCC(=O)OC)CCO2)C1	1834853454	AGZFNHQCYKSJBL-QRWLVFNGSA-N	412.483	-0.031	30	20	HBED	
CC(C)[C@H](O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835674709	FKSFXQHXJZOLEF-JXFKEZNVSA-N	410.515	-0.258	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](C)NC(=O)C=C)CCO2)C1	1837693196	LAAOFXUTLHSJQK-QINHECLXSA-N	409.483	-0.275	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ncoc1C)CCO2	1838197605	FMCPRBJGPBCXIH-FBQMEGEOSA-N	418.450	-0.089	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C(=O)O)n(C(C)C)n3)C2)C1	1839806963	JHRREDLLGMVLDH-IBGZPJMESA-N	404.423	-0.135	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc4[nH]ccc4n3)C2)C1	1840042438	VQFWLKCDVQLMFA-HXUWFJFHSA-N	412.402	-0.279	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3ccc(O)nn3)C2)C1	1840163263	FMLAIFKAJKRMDZ-FZKQIMNGSA-N	410.496	-0.111	30	20	HBED	
O=C1NC(=O)[C@@H](CC(=O)N2CCCC23CN(C(=O)/C=N/O[C@H]2CCCCO2)C3)N1	1841960363	UMEGKKPRZGRFHU-BCENKEKNSA-N	407.427	-0.683	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NCc1ccc([C@@]2(C)NC(=O)NC2=O)cc1	410141247	KUZGAESXYKNKKK-QGZVFWFLSA-N	409.468	-0.062	30	20	HBED	
CCCCn1c(N)c(N(CCOC)C(=O)CN2CCO[C@H](C#N)C2)c(O)nc1=O	436129748	HZJOXDAYZVHGIQ-CYBMUJFWSA-N	408.459	-0.465	30	20	HBED	
CCOc1cccc(C=c2sc(=C(C#N)C(=O)NCCCOC)n(C)c2=O)n1	477039295	ZXPMMSFIOWANCB-UHFFFAOYSA-N	402.476	-0.104	30	20	HBED	
CCOC(=O)C(NC(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCC	479878887	DXEPBXLQAGCTRQ-NSHDSACASA-N	411.436	-0.164	30	20	HBED	
CCOC(=O)c1c(NC(=O)NCCNS(C)(=O)=O)c(C#N)cn1CCOC	481363955	MVUQTEQTAXMZJF-UHFFFAOYSA-N	401.445	-0.146	30	20	HBED	
CN1CCN(CCNC(=O)C(=O)N2CCN(c3ccc(C#N)cn3)CC2)CC1(C)C	496374024	CLTONOQVOGKGSL-UHFFFAOYSA-N	413.526	-0.256	30	20	HBED	
COC(=O)c1cn(C2CN(C(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)C2)nn1	500540207	RKJQATVPAGTVDI-UHFFFAOYSA-N	418.435	-0.046	30	20	HBED	
Cc1ccc(NC(=O)C(=O)NCCn2cnc(C#N)n2)cc1S(=O)(=O)NC1CC1	508306820	BREOJJSISUIFNF-UHFFFAOYSA-N	417.451	-0.346	30	20	HBED	
COc1ccsc1C=c1sc(=C(C#N)C(=O)NC(C)C)n(CC(N)=O)c1=O	532448496	VJYHSAYJIIKGPF-UHFFFAOYSA-N	406.489	-0.507	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccc(C(N)=O)c2OC)CC1	542999969	PVJHCYMZDWIWOR-UHFFFAOYSA-N	403.439	-0.821	30	20	HBED	
COCC(=O)N1CCC(NC(=O)C(=O)N2CCN(c3ccccc3C#N)CC2)CC1	551551737	ADLXZGHVJCKFRS-UHFFFAOYSA-N	413.478	-0.040	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC[C@H]2CCCC[C@H]2NS(C)(=O)=O)C1=O	553088266	UJWBCBJOZRAMKD-VXGBXAGGSA-N	400.457	-0.813	30	20	HBED	
CN(CC(C)(C)C#N)C(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	560309805	CGTOONKFGGUPEF-UHFFFAOYSA-N	421.479	-0.246	30	20	HBED	
COCCN(C(=O)CN1CCN([C@H](C#N)C(C)C)CC1)[C@H]1CCS(=O)(=O)C1	610538990	PXHGYVMAZGRWGJ-DLBZAZTESA-N	400.545	-0.186	30	20	HBED	
CC(C)CC(=O)C(C#N)=c1sc(=Cc2cnn(CC(F)F)c2)c(=O)n1CC(N)=O	814250811	ZINCODNNYRCXKK-UHFFFAOYSA-N	423.445	-0.025	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)[C@@H]3CCCN(C(N)=O)C3)CC2)o1	915379690	LTLWRVMDMGIFMI-CYBMUJFWSA-N	404.427	-0.163	30	20	HBED	
C[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)NC(=O)N[C@@H]1CCS(=O)(=O)C1	916440400	WXUJOAQHGOXDHW-WCQYABFASA-N	409.420	-0.118	30	20	HBED	
C[C@@H](NC(=O)[C@H]1CC(=O)N(c2ccc(C#N)cc2)C1)C(=O)N1CCS(=O)(=O)CC1	1327237218	DRYDJRKDIPIGNG-HIFRSBDPSA-N	418.475	-0.327	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)COC(=O)C(F)(F)F)C2)C1	1778891444	GFGBKKFMCZTUKX-LRDDRELGSA-N	406.357	-0.040	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CC[C@]2(C1)CN(C(=O)c1c[nH]c(=O)cn1)CCO2	1779107153	YJDKRCSNNDTOGF-CHYCHQIZSA-N	419.438	-0.258	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1779316492	USTHIZQXKOKJMQ-APWZRJJASA-N	403.439	-0.519	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CC[C@@]3(CN(C(=O)CNC(N)=O)CCO3)C2)c1	1780175792	FDTGDPRQCFLPDQ-LJQANCHMSA-N	401.423	-0.321	30	20	HBED	
CN(CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C1(C#N)CCC1)C2)C(=O)C(=O)O	1781546782	YOKCAAXTFATUKU-JLTOFOAXSA-N	420.466	-0.263	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@@]2(C1)CN(C(=O)[C@H](C)NC(=O)c1cnccn1)CCO2	1783892188	AHGNVFIMHBNLQN-ZJNRKIDTSA-N	407.496	-0.257	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)CC(N)=O)[C@H]2C1	1784600574	NLWBZJDKYHFKMO-OEAJRASXSA-N	409.483	-0.013	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cnc(O)[nH]3)[C@H]2C1	1788953577	CZGFTQJSDNFAAJ-BVZLNYOGSA-N	403.439	-0.433	30	20	HBED	
Cc1cn(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)[C@@H](C)S)[C@H]3C2)c(=O)nc1O	1791266307	QYFQAWLQWHLSBF-RFGFWPKPSA-N	410.496	-0.445	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCc1cncnc1)C2	1792488731	OZBPYGLMCSPYLK-MOJKRCCLSA-N	413.478	-0.143	30	20	HBED	
O=C(C/N=C/c1ccco1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCCS1(=O)=O)C2	1797839619	OSVUYZFZNPEQSC-AWPWJGIASA-N	423.491	-0.135	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CC[C@H](N)C(N)=O)C3)c1	1799799112	HFYZXKDIQXTXAC-ZMMAXQRCSA-N	413.478	-0.337	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CSc1nc[nH]n1	1801300441	ZUBVTTKOSNZHBH-AGGWBTHJSA-N	421.527	-0.232	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2)n1cncn1	1801357858	WCZAXLNOBJXOPA-AFKIKOLHSA-N	420.470	-0.042	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)C[C@H]4NC(=O)NC4=O)C3)C2)C1	1829663854	PRRCTXUTZBIAQN-KUHUBIRLSA-N	406.439	-0.993	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)C(C)=O)C2)C1	1829762975	VPFXUEZPDYUJOG-NGXITPROSA-N	421.494	-0.084	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)CC(C)=O)C2)C1	1829773607	ONSSBLLBDBHUFE-BDGDHSELSA-N	421.494	-0.084	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCSC(=N)N)C2)C1	1831392509	FFGMHBWQEWEBTN-KBXCAEBGSA-N	412.512	-0.502	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCOC3=O)C2)C1	1831419877	RANYIUFPFVLQGD-DNVCBOLYSA-N	411.455	-0.514	30	20	HBED	
N#CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C(F)(F)C(F)(F)C(=O)O)CCO2	1832247689	OPAQNMJHNDJIJE-ZDUSSCGKSA-N	411.308	-0.288	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnc(OC)cn3)CCO2)C1	1834524732	LHXQGGFKCIOAFU-YWZLYKJASA-N	418.450	-0.407	30	20	HBED	
N#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C2)C1	1835355125	VCTOSNSEOVFQAA-QGZVFWFLSA-N	406.399	-0.449	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C[C@@H](NC)C(=O)O)CCO2	1835766089	HXZKVHVXPBJSMQ-UZLBHIALSA-N	409.483	-0.301	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3nnc(C)o3)CCO2)C1	1836021719	ISCXORWONXFVKS-IFXJQAMLSA-N	408.455	-0.032	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cnc(Cl)s1)CCO2	1838161637	UCQWJZSGOLMAGW-MRXNPFEDSA-N	413.839	-0.046	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3cc[nH]n3)CCO2)C1	1839721471	LUHHZYWTXDBPHS-OXJNMPFZSA-N	406.483	-0.018	30	20	HBED	
Cc1ccccc1OCC(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041471	OKYRWIWRTVYAJH-NRFANRHFSA-N	416.430	-0.082	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(O)cc3F)C2)C1	1840043750	RRYYWXFJADJQEN-IBGZPJMESA-N	406.366	-0.311	30	20	HBED	
CC(C)(C)OC(=O)N1CCO[C@H](C(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)C#CC(=O)O)C1	1847639832	ORBBKWMQPYPHQI-KKUMJFAQSA-N	421.450	-0.088	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NCCN2CCOCC2)cc1	48634933	IMFBOFNOSYLRDU-UHFFFAOYSA-N	410.496	-0.120	30	20	HBED	
Cn1cnc(CCNC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1	445916740	BJWSKWCIUFHPHG-UHFFFAOYSA-N	403.468	-0.055	30	20	HBED	
CC(=O)N1CCN(C(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)[C@@H](C)C1	517259056	VQBVMJNGQMPIOB-KSSFIOAISA-N	411.462	-0.145	30	20	HBED	
CC(C)CNC(=O)C(C#N)=c1sc(=Cc2cc(C#N)cs2)c(=O)n1CC(N)=O	530893639	HKVRXJAXCJTYRP-UHFFFAOYSA-N	415.500	-0.396	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cc(S(C)(=O)=O)ccc2C)CC1	531398548	GVNIVKHZDHMMJP-UHFFFAOYSA-N	422.507	-0.217	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H](c2ccco2)N2CCCC2)CC1	550373044	SNRMJXIATMHETA-KRWDZBQOSA-N	417.510	-0.021	30	20	HBED	
CN(C)C(=O)Cn1ccc(NC(=O)C(=O)N2CC[C@H](Oc3ccc(C#N)cn3)C2)n1	551065300	BSCSPQIJWRDDFH-AWEZNQCLSA-N	411.422	-0.144	30	20	HBED	
CS(=O)(=O)N1CCC[C@@H](NC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1	572685605	BRWSWEWGFHNHOB-CYBMUJFWSA-N	400.482	-0.623	30	20	HBED	
C[C@@H](C(=O)N1CCOCC1)N1CCN(CCS(=O)(=O)c2ccc(C#N)cn2)CC1	588960391	ONHKAOBTVQOPAI-INIZCTEOSA-N	421.523	-0.408	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1ccc2c(c1)COC2	726670706	MMNWHSVNFRSYMS-NSHDSACASA-N	411.436	-0.061	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)NCC2(N3CCOCC3)CCCCC2)CC1	728572033	UODFNDYCFMNBSH-UHFFFAOYSA-N	419.570	-0.495	30	20	HBED	
CCn1cc(C=c2sc(=C(C#N)C(=O)NC3CCCC3)n(CC(N)=O)c2=O)cn1	732564323	KKXZIBTXIFMGNP-UHFFFAOYSA-N	414.491	-0.827	30	20	HBED	
C=CCNC(=O)NC(=O)[C@@H](C)OC(=O)[C@@H](C)NS(=O)(=O)c1c(C)nn(C)c1C	745358208	ZJKHVHXXXNMSSZ-ZYHUDNBSSA-N	415.472	-0.353	30	20	HBED	
CNC(=O)Cn1cc(NC(=O)C(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)cn1	755538596	SPEWYLSCSTVNKE-YPMHNXCESA-N	419.442	-0.557	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)NN2CCCNC2=O)cc1	756242273	YEUZQBSOWPJEDB-STZFKDTASA-N	422.467	-0.116	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC(C(=O)NCCO)CC1	771778208	QQJOFCQKINEVGE-CYBMUJFWSA-N	408.480	-0.428	30	20	HBED	
COC(=O)C1=NC2=NS(=O)(=O)c3ccccc3N2N1CC(=O)NC1(C#N)CCC1	783985318	BTPRKZOCZSHVDE-UHFFFAOYSA-N	416.419	-0.084	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@H]2CC=CC[C@H]2C(=O)N2CCOCC2)CC1	784395657	BEHPIPGYBBLFAY-ZWKOTPCHSA-N	402.495	-0.679	30	20	HBED	
CN(C)C(=O)CN1CCC(NC(=O)C(=O)NCCNc2ncccc2C#N)CC1	787756279	OUUPXPSDNVJZEN-UHFFFAOYSA-N	401.471	-0.850	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NC[C@H]1CN(C(=O)c2ccccc2)[C@H]2CCN1C2)[C@H]1CCCO1	809305989	LUTXNBLWZQKLTR-LWYYNNOASA-N	424.501	-0.002	30	20	HBED	
COc1ccc(NC(=O)[C@@H](C#N)C(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1	916951973	FILPPPYBOQZTDU-ZDUSSCGKSA-N	410.390	-0.210	30	20	HBED	
CS(=O)(=O)N1CC[C@@H](Cn2c(-c3cnccn3)nnc2N2CCO[C@@H](C#N)C2)C1	1316352601	WXKJYZDPLBPBPY-KGLIPLIRSA-N	418.483	-0.255	30	20	HBED	
C[C@H](CC#N)N(C)S(=O)(=O)NC1CCN(S(=O)(=O)c2cnn(C)c2)CC1	1321396998	XSCBPKBPMZBPQI-GFCCVEGCSA-N	404.518	-0.358	30	20	HBED	
CNS(=O)(=O)CCn1c(-c2ccc(C#N)cc2)nnc1N1CCN(C)C(=O)C1	1711418547	LEBCTPUUBPESHD-UHFFFAOYSA-N	403.468	-0.356	30	20	HBED	
N#C[C@@H]1CN(c2nnc(CN3CCCC3=O)n2CC2CCS(=O)(=O)CC2)CCO1	1750388812	SVGPOQYIXJMIGI-OAHLLOKOSA-N	422.511	-0.046	30	20	HBED	
O=C1C[C@H](C(=O)N2CCO[C@@]3(CCN(C(=O)/C=N/O[C@H]4CCCCO4)C3)C2)CN1	1779107616	VHHXIRHZEWIMEX-VZNDUYFPSA-N	408.455	-0.519	30	20	HBED	
CS(=O)(=O)CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C/N=C/c3ccco3)C[C@@H]21	1786647461	FTDCXVQZQNVRJL-GZOGNFFPSA-N	411.480	-0.277	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@@H]1NC(=O)NC1=O	1793943650	XECDWFSLEATCTM-PFFSRIRZSA-N	404.467	-0.058	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccnc1C(N)=O	1794268923	VAVDLIYTHAWKFJ-OCVGTWLNSA-N	416.478	-0.043	30	20	HBED	
CS(=O)(=O)Cc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CC#N)cn1	1795081138	PUIJOYNILZKYQK-XOIINTDNSA-N	406.464	-0.257	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCc1cnn(C)c1	1795768211	LOPJQMBCRXRBLN-SNFMQTMVSA-N	415.494	-0.199	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1799371184	FNBNBZUKJAIQKO-QLKOJHQYSA-N	422.482	-0.274	30	20	HBED	
C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1800866586	WDZDKJMMMQQRHS-NFFDBFGFSA-N	409.439	-0.423	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cncnc3)C2)C1	1829763916	FSLBRYRJLKFUCZ-XQQSMPNESA-N	415.450	-0.595	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCC(=O)NC3)C2)C1	1831387217	FFIMAAYZIAMKOE-GUXCAODWSA-N	407.467	-0.993	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CNC(=O)C3)C2)C1	1831412990	LBMDLYRAAGLQCC-OXJNMPFZSA-N	409.483	-0.438	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)CC(N)=O)C2)C1	1831483738	NTIXJOFSWSDABW-XUWXXGDYSA-N	401.529	-0.091	30	20	HBED	
N#CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CNC(=O)c1cccs1)CCO2	1833031353	LAMWSHRZFGGAJM-GOSISDBHSA-N	406.464	-0.152	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(OC2CCN(C(=O)/C=C\C(=O)NC3CC3)CC2)CC1	1838364954	FEGZWPZOBITOSI-ARJAWSKDSA-N	417.462	-0.092	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCc4ccoc4C3)C2)C1	1840040413	ZJLDHQZBWTXIJE-KKSFZXQISA-N	416.430	-0.071	30	20	HBED	
CC(=O)N1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1	25174863	KPDNCOPDLCMAQQ-UHFFFAOYSA-N	419.507	-0.445	30	20	HBED	
CCN(CCC#N)C(=O)CN1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1	52579413	QUUDCNQQXZVIMQ-HZPDHXFCSA-N	401.533	-0.280	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCc3nn[nH]c3C2)CC1	429294893	SLMWUBPWTISKRF-UHFFFAOYSA-N	415.479	-0.432	30	20	HBED	
CN(CC(=O)NC[C@H]1CCC[C@]12NC(=O)NC2=O)S(=O)(=O)c1ccc(C#N)cc1	465373735	TWQIIXLUVJNONP-ACJLOTCBSA-N	419.463	-0.327	30	20	HBED	
Cc1cccc(C=c2sc(=C(C#N)C(=O)N3CCS(=O)(=O)CC3)n(C)c2=O)c1	488124598	ZKUDQNDYBPLTJR-UHFFFAOYSA-N	417.512	-0.485	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@H]1CCCN1S(C)(=O)=O	510244147	SIRJHESIQCPJNP-GXTWGEPZSA-N	414.509	-0.235	30	20	HBED	
Cn1c(=O)c2ccn(CC(=O)N3CCN(c4cccc(C#N)n4)CC3)c2n(C)c1=O	545462833	IYEKBCDZVATHHS-UHFFFAOYSA-N	407.434	-0.346	30	20	HBED	
COCCN1CCC[C@@H]1CNC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1	552937785	OUGWOBLRFZIHKA-QGZVFWFLSA-N	400.483	-0.171	30	20	HBED	
Cc1nc2n(n1)C[C@H](NC(=O)C(=O)N1CCN(c3c(C#N)c(C)nn3C)CC1)CC2	557502026	PMXGTHXJIOURJV-CQSZACIVSA-N	411.470	-0.720	30	20	HBED	
CCOC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)CNS(=O)(=O)c1cccc(C#N)c1	564529271	OJMWMBABJADLHP-NEPJUHHUSA-N	410.452	-0.591	30	20	HBED	
N#CCN1CCC(NC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)CC1	609330569	UCIDCXADOPPKHK-UHFFFAOYSA-N	405.480	-0.475	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCCNc3ncccc3C#N)CC2)c1C#N	787774728	KAFDWTFRFWBSGG-UHFFFAOYSA-N	421.465	-0.256	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)N2CC[C@@H](C(N)=O)C2)c1	918429863	JYLHCKOECCIVOF-GHTHLWOPSA-N	421.479	-0.228	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CCO[C@@]2(CCN(C(=O)[C@@H]3C[C@H](O)CN3)C2)C1	1781042644	AKEXYSJJYGWTQZ-KVOWUSGGSA-N	410.471	-0.932	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CCO[C@]2(CCN(C(=O)Cn3nccn3)C2)C1	1781422149	SPUBFWJVPYLJEF-IRPSRWQTSA-N	406.443	-0.363	30	20	HBED	
C[C@H](NC(=O)c1ccccn1)C(=O)N1CC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1782671500	CWOQYBKFXAVOCF-XOBRGWDASA-N	414.418	-0.882	30	20	HBED	
COc1ccc(CC(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)cc1O	1783555474	IYBDYPGNBMTBSU-FQEVSTJZSA-N	402.403	-0.139	30	20	HBED	
C[C@@H](S)C(=O)N1CC[C@]2(CN(C(=O)Cn3cccc([N+](=O)[O-])c3=O)CCO2)C1	1783894953	NWISVFVLGSCGTF-PXAZEXFGSA-N	410.452	-0.095	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(O)ncn3)[C@H]2C1	1784659803	ALUSPSRVZUXZSE-MYVDIJBLSA-N	415.450	-0.366	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)Cn3cc(C)c(O)nc3=O)C2)C1	1785352539	ZTXKDTVPPPLZPB-MGPUTAFESA-N	418.450	-0.874	30	20	HBED	
Cc1cn(CC(=O)N2CC[C@]3(C2)CN(C(=O)C2(C#N)CCC2)CCO3)c(=O)nc1O	1785356744	PRVURMHVFIAJNN-FQEVSTJZSA-N	415.450	-0.219	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCN(C)CC3)[C@H]2C1	1788192066	GKEWHDHEIRVVAO-VJANTYMQSA-N	422.570	-0.213	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)Cn2cc([N+](=O)[O-])cn2)c1	1794005254	QUORZAKGBXWRQU-FVCICTRLSA-N	413.394	-0.106	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)[C@@H]1SC(=N)NC1=O	1796424547	YEPZVAIEVMINKU-DEPYFDJDSA-N	424.523	-0.030	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1cc(=O)n3[nH]nnc3n1)C2	1798395263	QZJLDDHVIQQZNX-GFQSEFKGSA-N	415.454	-0.363	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)N1CCN(C)CC1	1799187121	VHYGWKHUDACVHS-UJWQCDCRSA-N	422.570	-0.215	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1803587680	ILYMVMXUZRYXOU-XUWXXGDYSA-N	421.475	-0.144	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)[C@@H]2c2cccnc2)CC1	1806843388	VHJXTYGJYWPSSN-OFQRWUPVSA-N	410.434	-0.011	30	20	HBED	
O=C(CN(CCO)CCO)NC[C@H]1CCN(C(=O)C#CC2CC2)[C@@H]1c1cccnc1	1812712434	MYUVJEAUDOBIIW-DENIHFKCSA-N	414.506	-0.213	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](S)C(C)C)CCO2	1831488277	WHIAYZCEKMKSOC-SUNYJGFJSA-N	416.544	-0.156	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)[C@@H](N)CCC(N)=O)CC2)CC1	1834672889	VOVCUMCTGNPXGZ-QAPCUYQASA-N	421.542	-0.811	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(COCCN(C(=O)Cc3cc[nH]n3)C2)C1	1837447235	VYAGALDYWFLOSR-CCULFSDZSA-N	418.498	-0.120	30	20	HBED	
C=CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](Cc1cnc[nH]1)NC(C)=O)CCO2	1840372030	NSJARXJRPVWKGT-YLJYHZDGSA-N	419.482	-0.511	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(CC(=O)NC4CC4)CC3)CC2)o1	29705779	HWTDHAUXZIFYNV-UHFFFAOYSA-N	415.498	-0.601	30	20	HBED	
N#Cc1ccc(N2CCN(CC(=O)NC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)nc1	50071639	FVQVQJSCQZYNQB-CQSZACIVSA-N	406.468	-0.912	30	20	HBED	
CN(CCC#N)S(=O)(=O)N(CCCN1CCOCC1)[C@@H]1CCS(=O)(=O)C1	105934361	PDPBABQYPSAMMP-OAHLLOKOSA-N	408.546	-0.712	30	20	HBED	
C[C@@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)N(C)CCC#N)CC2)C[C@@H](C)O1	106051511	LPBBDZPHOMIYOS-ZIAGYGMSSA-N	409.534	-0.952	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(C(=O)[C@H]4CCCO4)CC3)CC2)o1	106258176	QUCDBFRKDMRSOX-QGZVFWFLSA-N	416.482	-0.174	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N(C)[C@H](C)CC#N)CCN1S(=O)(=O)N(C)[C@H](C)CC#N	509401145	MXYFEMVKHUUMDU-KFWWJZLASA-N	420.561	-0.050	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@@H]1CCN(S(C)(=O)=O)C1	510446594	ZKHGZWROAVURIQ-OCCSQVGLSA-N	414.509	-0.377	30	20	HBED	
CN(C)C(=O)CN1CCN(C(=O)CN2C[C@@H](C#N)[C@@]3(C2)C(=O)Nc2ccccc23)CC1	513676632	IENBKQZUPXVNCO-OPAMFIHVSA-N	424.505	-0.436	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccc3c2OCC(=O)N3)CC1	517001257	XSESSDRDZSFTOI-UHFFFAOYSA-N	401.423	-0.598	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2cc(F)c(F)cc2F)c(=O)n1CC(N)=O	532620597	TZIJZLDIWRTPGF-UHFFFAOYSA-N	422.388	-0.406	30	20	HBED	
CN1CC[C@](O)(CNC(=O)C(=O)Nc2ccn(-c3ccc(Cl)cc3C#N)n2)C1	546585708	VNJOOTZBCIDRSV-SFHVURJKSA-N	402.842	0.519	30	20	HBED	
COC(=O)c1cn(CCNC(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)nn1	551289649	RFBFKXRKBBFJNE-UHFFFAOYSA-N	401.431	-0.490	30	20	HBED	
C=CCN(CC=C)[C@H](CNC(=O)C(=O)N1CCN(S(C)(=O)=O)CC1)C(C)C	569992256	QHAKAITVWXRJSL-MRXNPFEDSA-N	400.545	-0.095	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC2CCC(C(=O)OCC)CC2)CC1	585768762	CZBPEQDACKZCBN-UHFFFAOYSA-N	408.499	-0.329	30	20	HBED	
CCCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C(C)C)c2)c(=O)n1CC(N)=O	732797524	QNLPUILFRBYQOY-UHFFFAOYSA-N	416.507	-0.408	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)O[C@@H](C)C(=O)N(C)CCC#N	762936836	INXUKTCOYGORBN-RYUDHWBXSA-N	410.452	-0.244	30	20	HBED	
CN(C)C(=O)CN1CCN(C(=O)CN2CCN(C(=O)OC(C)(C)C)C[C@H]2C#N)CC1	796493545	QVTVFANGGMMPRX-MRXNPFEDSA-N	422.530	-0.336	30	20	HBED	
C#CCC[C@@H](O)CNC(=O)C(=O)Nc1ccc(OC)c(S(=O)(=O)NC2CC2)c1	799283287	BXKVEUCKNLNQAS-CQSZACIVSA-N	409.464	-0.035	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CC(C)C	837716216	VLRGZGNFALZDDY-UHFFFAOYSA-N	403.508	-0.045	30	20	HBED	
N#C[C@H]1CN(c2nnc(CN3CCCC3=O)n2CCC(=O)N2CCOCC2)CCO1	1505326855	ZZALPBPSHWERIE-HNNXBMFYSA-N	417.470	-0.622	30	20	HBED	
CCc1nnc(N2CCN(c3nccnc3C#N)C[C@@H]2C)n1CCS(=O)(=O)NC	1709142318	XUZBJUPCVSZMNJ-ZDUSSCGKSA-N	419.515	-0.234	30	20	HBED	
N#C[C@@]1(F)CCN(c2nnc(-c3cnccn3)n2C[C@@]2(O)CCS(=O)(=O)C2)C1	1770728620	RSLLJKWOETUMDD-HOTGVXAUSA-N	407.431	-0.273	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)C(=O)Nc3cccnc3)C2)C1	1779197747	IRBMHUBHRGTXRW-QRWLVFNGSA-N	400.435	-0.112	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](C)NC(=O)C=C)C2)C1	1779276282	XQKIZTHZDHTBCX-DYELUZBYSA-N	404.467	-0.635	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)[C@H]1ON=C(c3ccccc3)O1)CCO2	1783565286	QKHMRUUWNZCQTR-WOJBJXKFSA-N	413.386	-0.361	30	20	HBED	
Cc1cn(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C(C)(C)C#N)[C@H]3C2)c(=O)nc1O	1783684647	URZNFJMMFOVJHD-KKUMJFAQSA-N	417.466	-0.213	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(CCN(C(=O)CN4C(=O)CSC4=S)C3)C2)CC1	1785538451	PVNZOUVISWHFLA-QGZVFWFLSA-N	408.505	-0.020	30	20	HBED	
C#CC(=O)N1CCO[C@]2(CCN(C(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C2)C1	1785608967	HQUUMDSNCTUMHX-ORAYPTAESA-N	408.455	-0.782	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CC[C@@H](N)C(N)=O)C[C@@H]21	1788573587	ZSVHXWWYOCOZNG-ARKGTOAJSA-N	410.515	-0.868	30	20	HBED	
Cn1nc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)/C=N/O[C@H]2CCCCO2)cc1O	1797808480	HRVIJMWTABMGQW-VPIUVWKISA-N	421.454	-0.142	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COc1ccc(O)nn1	1800205208	VWBIOLYZTGRHPZ-FLTUCWPJSA-N	406.439	-0.258	30	20	HBED	
O=C(O)C#CC(=O)N1CCC2(CCCN(C(=O)CCN3C(=O)C=CC3=O)C2)CC1	1806386293	IYUFKERVZWRRIN-UHFFFAOYSA-N	401.419	-0.379	30	20	HBED	
CNC(=S)NCCC(=O)Nc1nc2c(s1)C[C@H](NC(=O)C#CC(=O)O)CC2	1819810979	LDFIGWOYADITHH-SECBINFHSA-N	409.493	-0.373	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(OC)OC)CCO2	1831038006	CCQVRCQTSAHKJG-LJQANCHMSA-N	414.455	-0.429	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCNC(=O)C3)C2)C1	1831402253	RYQJVSQZQVDNDX-GQIGUUNPSA-N	407.467	-0.993	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCS(C)(=O)=O)C2)C1	1831438428	QXOHCZAWHSIDLE-MAUKXSAKSA-N	418.512	-0.531	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc(O)cn3)CCO2)C1	1834583267	IDGQLCCYYMACLK-QRWLVFNGSA-N	403.435	-0.105	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(=O)cco3)CCO2)C1	1834601282	DNWXNLXQJCWGPZ-QRWLVFNGSA-N	404.419	-0.252	30	20	HBED	
N#CCC(=O)N1CCO[C@@]2(COCCN(C(=O)C(F)(F)C(F)(F)C(=O)O)C2)C1	1834755783	CLUHDMDSTDCPBN-ZDUSSCGKSA-N	411.308	-0.288	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)c4nc5ncccn5n4)C3)C2)CC1	1835342425	ZMFFUAMQOFAGMO-IBGZPJMESA-N	411.422	-0.502	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@@]2(C1)CN(C(=O)Cn1cncn1)CCO2	1836135967	HOBNGQIEIZUOST-VZBSEDMKSA-N	419.486	-0.794	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1[nH]nnc1C)CCO2	1836302759	PPILRLHOGREPHE-IBGZPJMESA-N	421.454	-0.307	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC(OC2CCN(C(=O)CN3CCNC3=N)CC2)CC1	1836857315	KTSSFJOROZTSIL-INIZCTEOSA-N	419.526	-0.137	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3C)C2)C1	1837401038	STBMFCSUBLDHNB-CKJXQJPGSA-N	423.510	-0.363	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CNC(=O)C3)C2)C1	1837403259	JAUWWVRPXHZFRQ-AVYPCKFXSA-N	409.483	-0.848	30	20	HBED	
CNC(=S)NCCC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1837461806	CEUZMNMSSSAWOA-LJQANCHMSA-N	408.524	-0.660	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)N1CCN(C)CC1)CCO2	1839106061	FAVADTZRGJATDW-MDZRGWNJSA-N	414.572	-0.603	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)CCS(=O)(=O)c3ccccc3)C2)C1	1839806867	LOGKBCJJJPDUJL-HXUWFJFHSA-N	420.487	-0.060	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCN(C)CC3)C2)C1	1839841985	HEKOIWBTWCVFNC-WIYYLYMNSA-N	408.543	-0.098	30	20	HBED	
O=C1C[C@H](C(=O)N2CCO[C@@]3(COCCN(C(=O)C#Cc4ccccc4)C3)C2)CN1	1839867908	IRXIFOLOISHMLT-PGRDOPGGSA-N	411.458	-0.369	30	20	HBED	
COc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)s1	1840041164	VXQURRUSORGPAQ-SFHVURJKSA-N	408.432	-0.085	30	20	HBED	
C[C@@H]1CN(C(=O)Cn2cc(NC(=O)C(=O)N3CCO[C@@H](C#N)C3)cn2)C[C@@H](C)O1	475248860	SIWZYXNBPDFFDZ-NFAWXSAZSA-N	404.427	-0.792	30	20	HBED	
C=CCNC(=O)c1cccc(S(=O)(=O)N2CCN(S(=O)(=O)NC)CC2)c1	521077305	CWAWMFQKJMJFSE-UHFFFAOYSA-N	402.498	-0.627	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(F)cc2C(=O)OC)CC1	542841112	SIUUJJJCHXWMSF-UHFFFAOYSA-N	406.414	-0.003	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(Cl)c(F)c2)c(=O)n1CC(N)=O	608910985	ANNISVBMVUVBOM-UHFFFAOYSA-N	420.853	-0.007	30	20	HBED	
COc1ccc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CC(N)=O)c2=O)cc1F	608911178	OVRMTHPUEZGMDL-UHFFFAOYSA-N	416.434	-0.676	30	20	HBED	
NS(=O)(=O)Cc1cccc(CNC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)c1	726880329	XRJUZNDUBGLNRA-UHFFFAOYSA-N	422.488	-0.170	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)CC1	728535652	BZEFRRJKCLDKKH-QRWLVFNGSA-N	403.483	-0.619	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)NC(C)C)sc(=Cc2cnn(CCOC)c2)c1=O	743728996	UNYBCNCXMBETBA-UHFFFAOYSA-N	401.492	-0.034	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)N2C[C@@H](O)C[C@H]2CO)cc1	785340772	PSGOILQRHBCYIG-NKTUNZBZSA-N	424.479	-0.608	30	20	HBED	
CC(C)(C)C(=O)C(C#N)=c1sc(=Cc2cnn(CC(F)F)c2)c(=O)n1CC(N)=O	814250439	PJRMIKYSAHRTGA-UHFFFAOYSA-N	423.445	-0.025	30	20	HBED	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@H]3CCCN(O)C3=O)CC2)cc1	816754400	CUIPRNUGFDPCLN-INIZCTEOSA-N	410.496	-0.202	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(CC[S@@](C)=O)CC3)CC2)o1	1324297353	JHBSXOBDXZMCLS-MUUNZHRXSA-N	408.528	-0.501	30	20	HBED	
COCCN(C)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@](F)(C#N)C1	1619877170	WZBHQQKSNUAGKR-CZUORRHYSA-N	417.511	-0.092	30	20	HBED	
CN(C)S(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCO[C@H](C#N)C1	1766940415	LZTRILFPVBIRFU-CYBMUJFWSA-N	411.488	-0.866	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CNC(=O)c3ccco3)[C@H]2C1	1787084419	MSYQBZIWOIXPTC-YDHLFZDLSA-N	403.391	-0.923	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC3CC3)C[C@@H]21	1788637937	JZRZJSATBLUZFJ-CADBVGFASA-N	420.462	-0.126	30	20	HBED	
C=CCSCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](O)N3CCOCC3)[C@H]2C1	1788649017	WWBKGGCRQNKHOB-IUVQAAGXSA-N	413.540	-0.464	30	20	HBED	
O=C1C[C@@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)/C=N/N4CCCCC4)C[C@@H]32)CN1	1790857521	YSWQDTDIPKXWPO-UFYGHIFRSA-N	405.499	-0.426	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](S)C(C)C	1793384434	ZTUMBDDRKZGQBZ-JKJDWNRSSA-N	401.529	-0.319	30	20	HBED	
CS(=O)(=O)c1ccc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C#CC(=O)O)nc1	1801987139	KCVDKZJUNZCWTG-CLLJXQQHSA-N	405.432	-0.175	30	20	HBED	
C#CCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1cccc([N+](=O)[O-])c1=O)C2	1802023890	ZPKFTQRGRMTPMC-ZSBFGKGUSA-N	402.407	-0.241	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)NC(=O)CC)C2)C1	1831388823	YBOJWVCSUJMTJP-YRNRMSPPSA-N	409.483	-0.604	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC(=O)NC3)C2)C1	1831404796	XSXPJUJSWNAOCL-DYESRHJHSA-N	423.510	-0.048	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(C(=O)O)n(C(C)C)n1)CCO2	1833609072	BRXHIAKCNDEACX-IBGZPJMESA-N	404.423	-0.135	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCOC[C@]2(CN(C(=O)CN)CCO2)C1	1835555801	JHJLDHROSKRVIR-QRWLVFNGSA-N	424.498	-0.682	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837440227	FTNFXDXXXIRMHQ-QMUOXOFHSA-N	423.514	-0.574	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H]4CNC(=O)O4)C3)C2)c1	1838733333	YXNZDHDXVSJWJR-KBXCAEBGSA-N	403.395	-0.935	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)CC(N)=O)C2)C1	1839222924	FFKNMLVRNCEWRU-QMTMVMCOSA-N	412.487	-0.245	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](N)CCC(N)=O)C2)C1)C(F)(F)F	1839892327	HGDBBNNGRLUBQS-LRDDRELGSA-N	422.404	-0.846	30	20	HBED	
CNc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1	1840041660	ZUQJOAQTCLRLFB-HXUWFJFHSA-N	401.419	-0.114	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@H]1CS(N)(=O)=O	482182145	SKWVNSQVFJYYPY-YPMHNXCESA-N	400.482	-0.495	30	20	HBED	
CNS(=O)(=O)[C@H]1CCCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)C1	531710124	LOUDCXDMZSMIBH-DOMZBBRYSA-N	414.509	-0.235	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCC[C@@H](CNS(N)(=O)=O)C2)CC1	539240437	VHVMHQOTMHZOGU-JKSUJKDBSA-N	400.549	-0.816	30	20	HBED	
CN1CCN(C)[C@H](CNC(=O)C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)C1	554041931	LTLNZRKIDGDBBB-MRXNPFEDSA-N	402.474	-0.292	30	20	HBED	
Cc1ccccc1C=c1sc(=C(C#N)C(=O)N2CCOCC2)n(CC(N)=O)c1=O	608912015	ZOIZOKIHVLKPQE-UHFFFAOYSA-N	412.471	-0.935	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CCn2c(=O)nc(O)c3ccccc32)CC1	729257176	VZRZCUGEMOCTPO-UHFFFAOYSA-N	411.462	-0.224	30	20	HBED	
O=C(NCCN/C(O)=C1/N=CC=CC1=O)NCCS(=O)(=O)NCc1ccccc1	732449595	TVLANNIRTBQOLC-MSUUIHNZSA-N	421.479	-0.068	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2ccc(CCNS(C)(=O)=O)cc2)CC1	733150541	MRDVWWZBVSCHGB-UHFFFAOYSA-N	420.535	-0.324	30	20	HBED	
C#CCCN1CCN(C(=O)[C@@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)CC1	746192696	ZPWUUSKXRDGKGB-OAHLLOKOSA-N	404.492	-0.146	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1C[C@@H]1CCOC1	749856316	DBMNNSULLLSSMW-ZDUSSCGKSA-N	401.492	-0.293	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NN2CCCNC2=O)c1	756238666	CQKPVYYNLRRIBM-KGENOOAVSA-N	422.467	-0.116	30	20	HBED	
CCOCCS(=O)(=O)NCC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C#N	758271959	XYQKLDVNZWKRGD-ZDUSSCGKSA-N	404.489	-0.086	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)N2C[C@H](O)C[C@H]2CO)c1	784854012	UIEGDTNZIXPTAX-DFNBJUKJSA-N	424.479	-0.608	30	20	HBED	
CO[C@@H](C)c1noc(CN2CCCN(S(=O)(=O)N3CCO[C@@H](C#N)C3)CC2)n1	1321196716	WBMQHPWRKZIEIC-KBPBESRZSA-N	414.488	-0.246	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CC[C@@]2(C1)CN(C(=O)Cn1cncn1)CCO2	1779103995	DOFNOXQWRCOWIU-MTTGHDNNSA-N	406.443	-0.363	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(O)n(C)n3)C[C@@H]21	1783529358	KXAUJUAWFNMFER-KIDWBVPLSA-N	417.466	-0.423	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CS(C)(=O)=O)[C@H]2C1	1786649753	VOLUMUTYAVDLPC-AJNGGQMLSA-N	403.501	-0.188	30	20	HBED	
C#CCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCN(C(C)=O)CC3)[C@H]2C1	1788248632	NVNJGMHBOGNHIP-FHWLQOOXSA-N	404.511	-0.456	30	20	HBED	
Cn1cnc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)/C=N/O[C@H]4CCCCO4)[C@H]3C2)n1	1788656100	IQKREXPCHLEBIL-XJPXHLQISA-N	420.470	-0.063	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)CC(N)=O)C[C@@H]21	1789890045	IBUIBCKVBDVTLT-UGUYLWEFSA-N	409.483	-0.013	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](N)Cc1cccnc1)C2	1793342911	YPWIGEOPOSPELO-UJCHZGTJSA-N	400.479	-0.421	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C[C@@H]1NC(=O)NC1=O	1794209008	AUXHHWQWIVVXRW-ITSKUMBLSA-N	404.471	-0.306	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2)c1c[nH]c(=O)cn1	1798634287	OZRDKMAIPVYQFD-CCWDJLKJSA-N	414.462	-0.328	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CCNC(=O)C1	1801069536	KWBYUOCXYFYSMY-ZXFNITATSA-N	407.467	-0.388	30	20	HBED	
Cn1nncc1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COc1ccccc1C#N	1801989154	BKFKAKDYBWZIOO-CCWDJLKJSA-N	410.434	-0.031	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3cnccn3)C2)C1	1831402754	QPKXKQQHPYBJRT-DYESRHJHSA-N	416.478	-0.096	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)N(C)C(C)=O)C2)C1	1831426530	HISGBBZCIHBLPB-JXXFODFXSA-N	411.499	-0.099	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC1CCN(C2CCN(C(=O)CNC(N)=O)CC2)CC1	1834715692	HAKSSAMEFUKRCM-UHFFFAOYSA-N	421.546	-0.492	30	20	HBED	
N#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)COc3ccc(O)nn3)C2)C1	1835362016	BHJARKSKHYXKMY-SFHVURJKSA-N	405.411	-0.679	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)NC1CCN(C2CCN(C(=O)[C@@H](C)S)CC2)CC1	1835645332	FEPGWSMYWGNPIU-WBMJQRKESA-N	416.544	-0.059	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H](N)CN)C3)C2)c1	1839420634	UXTOLBUFYDBDFV-QFBILLFUSA-N	405.430	-0.947	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)N(C)CC)CCO2	1839637223	BAHJGMCKATZAEQ-KSALOMHHSA-N	422.526	-0.359	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1839877223	NQSINUQAVXEZOC-QRWLVFNGSA-N	423.514	-0.751	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3nccc4occc34)C2)C1	1840041790	ILFIILPSMVAQFY-HXUWFJFHSA-N	413.386	-0.014	30	20	HBED	
C[C@@H](Cn1ccnc1)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044195	PQJPLSHMATXVGD-KXBFYZLASA-N	404.423	-0.936	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc4n(n3)CCNC4=O)C2)C1	1840159314	YMJRZGPXOXWDFQ-SGTLLEGYSA-N	423.495	-0.985	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CNC(=O)C(F)(F)F)CCO2	1840204466	RKRFXKZRZBOTGR-MRXNPFEDSA-N	405.373	-0.465	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccn4c(O)nnc34)C2)C1	1840841878	ARCWEERGHUGOSW-FQEVSTJZSA-N	413.434	-0.082	30	20	HBED	
O=C(CN1C(=O)C=CC1=O)N1CC2(CCCN2C(=O)/C=N/O[C@@H]2CCCCO2)C1	1844303028	CBBFSZFPOSEQCK-SVYXSEEQSA-N	404.423	-0.356	30	20	HBED	
CC[C@](C)(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C(N)=O	428784057	JNPUVSWZOANRDZ-SFHVURJKSA-N	407.496	-0.365	30	20	HBED	
COC(=O)[C@@]12CCOC[C@@H]1CN(C(=O)C(=O)N=c1[nH]n(C(C)(C)C)cc1C#N)C2	485034338	PMHXVASTBDGINZ-ORAYPTAESA-N	403.439	-0.092	30	20	HBED	
COc1cc(C#N)ccc1CN1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	501230063	UVFSLIKIJYKVTC-KRWDZBQOSA-N	406.508	-0.012	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	537151359	DYTGNYBPOICJFT-XOUADPBQSA-N	400.439	-0.193	30	20	HBED	
Cc1nsc(N2CCN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)c1C#N	578178300	LXYSOBWFACHQSQ-UHFFFAOYSA-N	414.495	-0.108	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC(N2CCC[C@H]2C(N)=O)CC1)c1cc[nH]n1	772175804	FMEMYKSGFSTAOE-HNNXBMFYSA-N	420.470	-0.366	30	20	HBED	
C=CCN(CCOC)C(=O)C(=O)NCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1	793838319	RXWFVGWTVYIHKN-UHFFFAOYSA-N	412.487	-0.157	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)C[C@H]2COCCN2C(=O)OC(C)(C)C)CC1	796123712	ZSGRGMSCSWFFES-INIZCTEOSA-N	408.499	-0.094	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)cc1	799248179	UJSVBPJCAWNRNW-HNNXBMFYSA-N	409.464	-0.057	30	20	HBED	
CCOC(=O)N1CCC(NC(=O)CCCNC(=O)NCCn2cnc(C#N)n2)CC1	805824034	STPMZZBEOYUOCS-UHFFFAOYSA-N	420.474	-0.034	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)NCCCN2CCCC2=O)cc1	811831920	SUQNPUHDLQQBCD-UHFFFAOYSA-N	421.475	-0.116	30	20	HBED	
C#CCN1CCC[C@H]1C(=O)N1CCC(CO)(NC(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)CC1	1080927727	OOBZUGQGNMNXOX-SGYMCOKNSA-N	401.507	-0.023	30	20	HBED	
N#Cc1cccc([C@H](O)CN2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)c1	1191754499	VNUAOLKVDNSLBV-ZWKOTPCHSA-N	406.508	-0.487	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)C1CCN(c2ccc3nnnn3n2)CC1	1251420639	MPEKBNQLRAYFNI-UHFFFAOYSA-N	413.486	-0.190	30	20	HBED	
N#Cc1cn(CCC(=O)NCc2cccc(C(=O)N3CCOCC3)c2)c(=O)nc1O	1296802231	JNYBBMCRQLYASO-UHFFFAOYSA-N	411.418	-0.001	30	20	HBED	
C=C(Cl)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C(=O)NC)C1	1301045731	WDACCXJRSKLKCC-NEPJUHHUSA-N	403.892	-0.116	30	20	HBED	
N#Cc1cn(CC(=O)N2CCN(CC(=O)N3CCc4ccccc43)CC2)c(=O)nc1O	1541043211	RAJQMTFJRFBDEQ-UHFFFAOYSA-N	422.445	-0.446	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1C[C@]1(O)CCN(C)C1	1751214778	PEERCBOMNNTLTM-MAZHCROVSA-N	415.495	-0.603	30	20	HBED	
Cc1cc(C(N)=O)cc(C)c1C(=O)N1CC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1779011592	PPGJZBYJPYAKFM-NRFANRHFSA-N	413.430	-0.066	30	20	HBED	
CC(C)(C)OC(=O)N1CC(C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)C1	1783561767	KSTLBNYGLYJKOW-FQEVSTJZSA-N	421.450	-0.229	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](N)Cc3cccnc3)C[C@@H]21	1784482916	VTJJIULWVVCTSY-HTDHLNIYSA-N	414.506	-0.031	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3CNC(=O)O3)[C@H]2C1	1784580897	PUXPNORHRJMHMJ-AJNGGQMLSA-N	409.439	-0.416	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCNC3=N)[C@H]2C1	1786841307	KDBSYMWCBRMLTO-JYJNAYRXSA-N	419.530	-0.912	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(C#N)CC1)C2	1797866294	YQHMFIFNDZMMNJ-AYDFFVQHSA-N	412.450	-0.512	30	20	HBED	
N#Cc1cc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@@H]2CNC(=O)O2)C3)ccc1F	1799323278	XYHPMGIFOZYERM-KPEUIFRASA-N	416.409	-0.062	30	20	HBED	
N#CC1(C(=O)N2CC[C@H](CNC(=O)C[C@@H]3NC(=O)NC3=O)[C@@H]2c2cccnc2)CC1	1804344703	RPTDTWUJEZDQCS-YCPHGPKFSA-N	410.434	-0.011	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc(F)nc1F)CCO2	1829533996	PAMSJWRJHZNNBA-GOSISDBHSA-N	409.345	-0.482	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)CCN(C)C)C2)C1	1829765270	QNILQDMJWUZNBP-KKHYBRAUSA-N	408.499	-0.747	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC=CO3)C2)C1	1829770231	GHMAOMOYXJFOCZ-GFCSNGQLSA-N	419.478	-0.006	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCOC3)C2)C1	1829773450	JWLPJKCTVKMMQD-YAAATUCXSA-N	407.467	-0.662	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@@H]2CNC(=O)O2)CCO3)c1	1831573428	JDCVNQGXGONJOO-OXJNMPFZSA-N	414.418	-0.263	30	20	HBED	
COc1cnc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC4CC4)C3)C2)cn1	1834525109	SFGPZLJKDIRTMH-FQEVSTJZSA-N	400.435	-0.031	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCC(=O)N1C)CCO2	1839215213	BZSRHKFBYWTKHS-TWOQFEAHSA-N	424.498	-0.136	30	20	HBED	
COCCn1nccc1C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)S)CCO2	1840160560	LJQKOPJWOVWCFK-KSSFIOAISA-N	412.512	-0.082	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CSc3nc[nH]n3)CCO2)C1	1840378678	GHFFUOAYLUZHLE-RDTXWAMCSA-N	423.495	-0.609	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3nc(C)c(C)[nH]c3=O)C2)C1	1840840177	CXTCLDMOTZQIAL-FQEVSTJZSA-N	402.451	-0.130	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CC[C@@H](C(=O)NCC(F)(F)F)C2)nn1CCC#N	427485888	GEBANCBAFHRUEB-LLVKDONJSA-N	400.361	0.571	30	20	HBED	
C[C@@H](C(=O)NC1CCCC1)N1CCN(C(=O)C(=O)Nc2ccn(CCC#N)n2)CC1	444566114	CEFOJETYPRAAJO-HNNXBMFYSA-N	415.498	0.327	30	20	HBED	
CCOC(=O)c1cnn(C)c1NC(=O)C(=O)N(CCC#N)CCN1CCOCC1	467178239	ZCCQMVMUBITXAM-UHFFFAOYSA-N	406.443	-0.390	30	20	HBED	
C=CCn1c(O)nnc1SCC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	470832279	QJVOHVIEPNZQFS-GFCCVEGCSA-N	401.514	-0.407	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)N2CCSCC2)sc(=Cc2ccnn2C)c1=O	484489172	PSLPLPITLDYAOV-UHFFFAOYSA-N	401.517	-0.092	30	20	HBED	
C=CCn1c(-c2cnn(C)c2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1	508827193	QIOOEXBPXGSAMS-UHFFFAOYSA-N	412.458	-0.669	30	20	HBED	
COCCNC(=O)CN1CCN(C(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)CC1	536965966	VFOYQORKEPBXCT-UHFFFAOYSA-N	419.486	-0.645	30	20	HBED	
COCCN1CCN(C(=O)C(=O)NC2CCN(c3ccc(C#N)cn3)CC2)CC1	587646759	ABBINERYCKELOY-UHFFFAOYSA-N	400.483	-0.171	30	20	HBED	
CCOC(=O)C=c1sc(=Cc2ccc(C#N)cc2)c(=O)n1CC(=O)NCCOC	603785139	YCIKKGHIKGPGKE-UHFFFAOYSA-N	415.471	-0.284	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(NC(=O)COC)cc2)CC1	749666333	ICSRWCXFVKLEIF-UHFFFAOYSA-N	417.466	-0.344	30	20	HBED	
CNC(=O)C1CN(C(=O)C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)C1	768344681	XHQQGOTUJJBZNL-RCCKNPSSSA-N	421.479	-0.358	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2ccc(OC[C@H]3CCCO3)cc2)c(=O)n(C)c1=O	771897269	KTEIZIKCQGEVPM-OAHLLOKOSA-N	422.463	-0.046	30	20	HBED	
CCOC(=O)CON=C(C(=O)NC[C@@H]1CCC[C@@H]1NS(C)(=O)=O)c1cc[nH]n1	772355299	KOALYYZKNGDUSY-RYUDHWBXSA-N	415.472	-0.472	30	20	HBED	
COC(=O)[C@H](Cn1ccnc1)NC(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1	807281986	AOPGHKFJYMPPJX-WFASDCNBSA-N	405.436	-0.220	30	20	HBED	
N#Cc1ncn(CCNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)n1	1326435220	CBIWAIVQMJIMFL-UHFFFAOYSA-N	410.481	-0.409	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)C2)C1	1778116243	HFGPHWDMYIPEIT-GUYCJALGSA-N	419.569	-0.194	30	20	HBED	
O=C(CN1CCCC1=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1795450461	JWZKEDVUJRQHFG-ALUNZNCISA-N	422.482	-0.273	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](N)c1ccccn1	1795608260	IXGMHIAKAQTNAK-FHCLYJNESA-N	413.478	-0.471	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1=NN(C)C(=O)CC1)C2	1797706643	LRQGMRHLCHNTSK-YXPYIKCWSA-N	406.483	-0.243	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCS(C)(=O)=O)C2	1799305631	XDFMUBYRIXEJSB-XOIINTDNSA-N	416.496	-0.480	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CN2C(=O)C=CC2=O)C3)c1	1799803404	SIDQWGDFQBUTHF-UPHUGPLXSA-N	422.441	-0.005	30	20	HBED	
N#CC1(C(=O)Nc2nc3c(s2)C[C@@H](NC(=O)C[C@H]2NC(=O)NC2=O)CC3)CC1	1814464830	PYQSZYRAZKHQIO-WCBMZHEXSA-N	402.436	-0.043	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3n[nH]cc3[N+](=O)[O-])C2)C1	1831426500	MHSPQNABNBBIHP-FZKQIMNGSA-N	423.426	-0.021	30	20	HBED	
C=CCCc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C(O)O)C3)C2)c(O)n1	1833695606	CWQOIYWXSQNHNQ-HXUWFJFHSA-N	421.450	-0.714	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccnc3)C2)C1	1835672675	GZTNIYLEUUVWLL-FQEVSTJZSA-N	418.498	-0.379	30	20	HBED	
COC(OC)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1	1837486324	AZNSIDRGUPZDIY-NRFANRHFSA-N	424.494	-0.240	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CCC(=O)N3C)CCO2)C1	1839212489	FCOFHLWSSJGPFA-GUXCAODWSA-N	407.467	-0.898	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCNC(=O)C3)C2)C1	1839228818	PYZYQOVIJIDYEM-GQIGUUNPSA-N	424.498	-0.230	30	20	HBED	
N#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCc1ccc(O)nn1)CCO2	1839649781	HXAZQBWADYVYEE-LJQANCHMSA-N	403.439	-0.125	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1)n1ccnn1	1839709275	BTPVGQJBPSXHFZ-LIRRHRJNSA-N	413.438	-0.191	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCCS3(=O)=O)C2)C1	1840169493	HXCMBIKFVMNPSS-APWZRJJASA-N	412.508	-0.177	30	20	HBED	
O=C1NC(=O)[C@@H](CC(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)C#CC2(O)CCCCC2)N1	1848131604	NVMOJSOWGRWWBW-ILXRZTDVSA-N	402.451	-0.515	30	20	HBED	
CCN(CCC#N)C(=O)CN1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1	52579414	QUUDCNQQXZVIMQ-HOTGVXAUSA-N	401.533	-0.280	30	20	HBED	
CCN(C[C@H](C)C#N)S(=O)(=O)N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1	409511643	FXSYRYNUSRTXTJ-HUUCEWRRSA-N	408.546	-0.161	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)N1CCN(S(=O)(=O)N(C)C[C@H](C)C#N)[C@@H](C)C1	409542508	HGYRVWLJESKFCU-KFWWJZLASA-N	420.561	-0.335	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CC[C@H](C(=O)NCC(F)(F)F)C2)nn1CCC#N	427485889	GEBANCBAFHRUEB-NSHDSACASA-N	400.361	0.571	30	20	HBED	
CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1Cc1cccc(C#N)c1	476009949	TUTLDOUVHLYMPO-IRXDYDNUSA-N	411.462	-0.098	30	20	HBED	
CC(=O)N1CCOC[C@@H]1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	478975205	GREBOUMKPQCUIA-MRXNPFEDSA-N	406.464	-0.362	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(Cn3cncn3)cc2)CC1	491170977	IJGBGKICNBVUCX-UHFFFAOYSA-N	411.466	-0.289	30	20	HBED	
N#Cc1ncn(CCNS(=O)(=O)c2ccc(N3C[C@H](C(=O)O)CC3=O)cc2)n1	505834158	RTVOMZLFVIKZTJ-LLVKDONJSA-N	404.408	-0.434	30	20	HBED	
N#Cc1ncn(CCNC(=O)C(=O)Nc2ccc3c(c2)C(=O)N(CC2CC2)C3=O)n1	508371425	QSPUQDAUSIOHEF-UHFFFAOYSA-N	407.390	-0.089	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)N(CCCN1CCOCC1)[C@@H]1CCS(=O)(=O)C1	509409640	GLFLTJWKPHIHDI-JKSUJKDBSA-N	422.573	-0.323	30	20	HBED	
COC[C@H](NC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1)[C@@H]1CCCO1	558353763	LKDFSUKOFLYWJP-HOTGVXAUSA-N	404.471	-0.441	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCCCN2CCCS2(=O)=O)cc1	589371707	XARCYMBZTJJQGB-UHFFFAOYSA-N	400.482	-0.622	30	20	HBED	
N#Cc1ccc(OCC(=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1	609836861	YEROPBDDQWQBNU-INIZCTEOSA-N	420.491	-0.615	30	20	HBED	
C=CCCN(C)C(=O)C(=O)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1	671060051	KUJQIIMNMFBIOJ-UHFFFAOYSA-N	409.512	-0.316	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cccc(S(=O)(=O)NC3CC3)c2)CC1	728536317	UPWCNZVFTOZYRB-UHFFFAOYSA-N	404.492	-0.366	30	20	HBED	
C#CCN(CC)C(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	760144339	CCXZSTMTNYATTL-AWEZNQCLSA-N	409.464	-0.148	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)[C@H]3CC(=O)N([C@@H]4CCS(=O)(=O)C4)C3)CC2)cn1	801290799	IVILKHHDJPZNKB-WMLDXEAASA-N	417.491	-0.363	30	20	HBED	
CCN=c1nc(NCC)n2c(SCC(=O)N[C@@H]3CCCN(O)C3=O)n[nH]c2n1	820475939	CWBHHDVXWXZBCH-SECBINFHSA-N	409.476	-0.607	30	20	HBED	
CCC(CC)NC(=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CC(=O)N1CCOCC1	1545929289	VXKNWMLDUUVRBZ-HNNXBMFYSA-N	419.486	-0.216	30	20	HBED	
CS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@](F)(C#N)C1	1770336935	KCIWEBMBINZMQL-RISCZKNCSA-N	405.477	-0.333	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1ccc(-n3cccn3)nc1)CCO2	1783566845	LZUYQIFMIAWGMG-FQEVSTJZSA-N	409.402	-0.201	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(C)(C)C#N)[C@H]2C1	1783679926	QUOVLXDNDSTARU-AJNGGQMLSA-N	414.528	-0.156	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CSc3ncccn3)[C@H]2C1	1787077097	LOTTXQLZZKQYHH-IHRRRGAJSA-N	404.448	-0.364	30	20	HBED	
O=C(NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC3(O)CCCCC3)C[C@@H]21)[C@@H]1C[C@H](O)CN1	1789762394	CCXTYOBLSWWBCQ-VMXHOPILSA-N	419.522	-0.613	30	20	HBED	
CC(=O)NCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC3(O)CCCCC3)C[C@@H]21	1790846028	CNULNUCRRQAELE-BZSNNMDCSA-N	405.495	-0.199	30	20	HBED	
C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(O)O	1792793812	WPYFGJUZUVTFNC-XJFOESAGSA-N	413.471	-0.644	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnc(O)nc1O	1796344471	VKBMBHRVJWQEJK-DABQJJPHSA-N	418.454	-0.627	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)NC(=O)NCC	1797697486	ISUYBPZSJBPBMW-RBZJEDDUSA-N	410.515	-0.143	30	20	HBED	
CNC(=S)NCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1797756956	SZCCMGOAMXWHJD-MIFYACCESA-N	424.571	-0.658	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@](C)(O)CC(=O)O)C2	1799395988	MBOGGKRLXDCKRB-HAZWZUGHSA-N	413.471	-0.007	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC2(CCCN(C(=O)CN3CC(=O)NC3=O)C2)CC1	1806689198	CAGMIVUBLWWQJG-OAHLLOKOSA-N	404.467	-0.192	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2CCN(C(=O)C[C@H]3NC(=O)NC3=O)[C@@H]2c2cccnc2)CC1	1806843391	VHJXTYGJYWPSSN-SQWLQELKSA-N	410.434	-0.011	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)C(O)O)CCO3)c1Cl	1830396661	SWSBPVUQJFSUSY-GOSISDBHSA-N	409.826	-0.408	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3cnc[nH]3)CCO2)C1	1836488432	VFNOZJFQQSLXBL-HXUWFJFHSA-N	420.466	-0.082	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(COCCN(C(=O)Cc3cc[nH]n3)C2)C1	1837447234	VYAGALDYWFLOSR-BOURKTIISA-N	418.498	-0.120	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@@H](COC)NC(C)=O)CCO3)C1	1837728028	RPILURZUUGDHJW-YLJYHZDGSA-N	409.483	-0.440	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3n[nH]c4ccccc34)C2)C1	1840042296	MGAHMCJZFCERRX-HXUWFJFHSA-N	412.402	-0.279	30	20	HBED	
N#CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@H](CC(=O)N3CCOCC3)C2=O)cc1	25234603	GFWRQDWMEBXPMH-DOTOQJQBSA-N	416.434	-0.338	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCC[C@@H](S(=O)(=O)NC3CCCC3)C2)CCO1	409507793	BBWUFHLSADFWLE-LSDHHAIUSA-N	406.530	-0.218	30	20	HBED	
CCN(CCC#N)S(=O)(=O)N1CCN(S(=O)(=O)N(CC)CCC#N)[C@@H](C)C1	409545256	XHTIOBAFUMXUSI-HNNXBMFYSA-N	420.561	-0.047	30	20	HBED	
COC(=O)[C@H](O)C1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	438205776	BERDQOGRMBBTFW-MLGOLLRUSA-N	409.464	-0.002	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)Nc1ccc(-n2cncn2)nc1	465404233	LZDWWQFUUWDGQT-ZDUSSCGKSA-N	418.421	0.000	30	20	HBED	
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCOC[C@H]3C#N)CC2)cc1	471238160	GRSPYGUENMRXBB-QGZVFWFLSA-N	420.491	-0.054	30	20	HBED	
N#Cc1ncn(CC(=O)NC[C@@H](NC(=O)Cn2cnc(C#N)n2)C2CCCCC2)n1	494987566	UUUKZCVTIHAQKB-CQSZACIVSA-N	410.442	-0.506	30	20	HBED	
COCCN(C(=O)CN1CCN(c2ccc(C#N)cn2)CC1)[C@@H]1CCS(=O)(=O)C1	498811537	KUXMKOCBGRWDTR-QGZVFWFLSA-N	421.523	-0.263	30	20	HBED	
CCn1cc(-n2c(=C(C#N)C(=O)NC3CC3)sc(=Cc3c(C)cnn3C)c2=O)cn1	505662908	PYNHJISCLCUJHO-UHFFFAOYSA-N	423.502	-0.061	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NC)sc(=Cc2ccc(C(=O)OC)cc2)c1=O	515313248	DDKNYOCFYAAEFW-UHFFFAOYSA-N	415.471	-0.018	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)N[C@@H](C)COC)sc(=Cc2ccnn2C)c1=O	523463117	NMDVNDUMVJNQFK-ZDUSSCGKSA-N	419.507	-0.666	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CCCC[C@H]2N2CCOCC2)CC1	554062374	WHJLVRSTLQFXFK-ZWKOTPCHSA-N	421.542	-0.808	30	20	HBED	
CC[C@H](NC(=O)C(=O)Nc1ccccc1-n1cnc(C#N)n1)C(=O)N1CCOCC1	562127742	COCVVAKQBRAPEQ-ZDUSSCGKSA-N	411.422	-0.169	30	20	HBED	
CS(=O)(=O)N[C@H]1CCC[C@@H]1CNC(=O)CNS(=O)(=O)c1cccc(C#N)c1	574947641	MIKQHPJJABMWBX-HIFRSBDPSA-N	414.509	-0.329	30	20	HBED	
CN(C)CCN1CCC(NC(=O)C(=O)N2CCN(c3ncccc3C#N)CC2)CC1	576365070	SAAKUQOWCNVOKR-UHFFFAOYSA-N	413.526	-0.256	30	20	HBED	
CC(=O)N1CCN(C(=O)[C@@H](C)n2cc(CN3CCOCC3)cc(C#N)c2=O)CC1	590588289	WDEGXWNIPMBSNW-OAHLLOKOSA-N	401.467	-0.196	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccc(F)c(F)c2)c(=O)n1CC(N)=O	608911726	JLVVMIXMPGHITJ-UHFFFAOYSA-N	406.414	-0.299	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)CC1	729281723	NEMWSJOIGRBMST-UHFFFAOYSA-N	416.503	-0.243	30	20	HBED	
NS(=O)(=O)[C@@H]1CCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)C1	732663169	QPMYBYUVOCFYJC-LLVKDONJSA-N	400.482	-0.605	30	20	HBED	
N#C[C@@H](C(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1)C(=O)N1CCS(=O)(=O)CC1	732908529	NUQZLXQWTNXRGA-ZFWWWQNUSA-N	417.447	-0.928	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCN(c3cnn(C)c3)C2=O)cc1	735477284	PPZNGUKTXBNSFV-MRXNPFEDSA-N	401.448	-0.133	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)CC1	735923371	RQOAQIJCSFQICM-UHFFFAOYSA-N	413.521	-0.464	30	20	HBED	
C[C@H](CC(=O)NCCC(=O)N1CCOCC1)/N=C1/NS(=O)(=O)c2ccccc21	742522908	JCBJFCKHYHQXNN-CYBMUJFWSA-N	408.480	-0.131	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(C(=O)CCn2cc(S(N)(=O)=O)cn2)[C@H](C#N)C1	754390506	WHQZBFJDFWCFLG-GFCCVEGCSA-N	412.472	-0.108	30	20	HBED	
CN1CCN(C(=O)CN(C)C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1	761727635	LGOBJZUVJLWWDE-UHFFFAOYSA-N	407.496	-0.652	30	20	HBED	
COc1ccccc1-n1nccc1C=c1sc(=C(C#N)C#N)n(CC(N)=O)c1=O	797412736	XNAZVIVZNKAHTG-UHFFFAOYSA-N	406.427	-0.384	30	20	HBED	
C#CCN1CCN(C(=O)CSc2nnc(CCC(N)=O)n2C[C@@H]2CCCO2)CC1	1318960605	RCOPVGBDSRFQPK-HNNXBMFYSA-N	420.539	-0.256	30	20	HBED	
C=C(C(=O)N1CC[C@@]2(CN(C(=O)C[C@H]3NC(=O)NC3=O)CCO2)C1)C(F)(F)F	1783202286	GJMIDKBGDWDRRZ-MEBBXXQBSA-N	404.345	-0.467	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cnc(O)[nH]3)C[C@@H]21	1783531590	KULXIEVJAKTCOD-BVZLNYOGSA-N	403.439	-0.433	30	20	HBED	
Cc1nc[nH]c1CSCC(=O)N1CCO[C@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783565752	YKGLGNHJFBGSCT-SFHVURJKSA-N	406.464	-0.131	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cn(C)cn3)[C@H]2C1	1786194461	XCWMYFBDONWOCI-HBRMBBLDSA-N	401.467	-0.128	30	20	HBED	
C[C@@H](C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C3(C#N)CC3)C[C@@H]21)N1CCN(C)CC1	1789799061	ZUUAKNAIFQGDEN-XSLAGTTESA-N	403.527	-0.094	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2)c1cc(O)ncn1	1793492915	XMUINQCDAZPFBL-VZEZJPMCSA-N	402.455	-0.143	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2cccnc2C(N)=O)c1	1794269248	HPPZUXDUOMLLQS-YWVIFJGQSA-N	408.418	-0.103	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1n[nH]cc1[N+](=O)[O-])C2	1795598943	GQQBYFVWEGUNMA-DABQJJPHSA-N	419.442	-0.197	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2)[C@@H]1[C@H]2COC[C@H]21	1801603999	LHWWQMRJTRQMMG-XLLKRFCMSA-N	407.467	-0.003	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)CCCNC)C2)C1	1829765192	LOOOVYZCNXVLMC-HCZHMGAMSA-N	408.499	-0.699	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](CC)NC(C)=O)CCO2)C1	1829849282	UZHSJWRPPJETSD-SYNHAJSKSA-N	411.499	-0.051	30	20	HBED	
COc1cc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC4CC4)CCO3)C2)n(C)n1	1831208961	CUYPABWWVGLWDX-FQEVSTJZSA-N	402.451	-0.088	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)n(C)n3)C2)C1	1831386167	ASXOEBVJBUCOTF-KUHUBIRLSA-N	406.439	-0.766	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C3=NN(C)C(=O)CC3)C2)C1	1831420364	XPLKSLNSNOPBAK-MGPUTAFESA-N	422.482	-0.358	30	20	HBED	
N#CCc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)CNC(=N)N)CCO3)C2)cc1	1835575277	HEIDCQNYMQDGPJ-FQEVSTJZSA-N	414.466	-0.694	30	20	HBED	
CN(C)C(=O)C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837442034	MIQZFLFJMUYVFM-GUBFPNNNSA-N	409.487	-0.997	30	20	HBED	
O=C1CC[C@H](C(=O)N2CCOC[C@]3(CN(C(=O)C/N=C/c4ccco4)CCO3)C2)N1	1837562090	CMAJVNKOWVAZGY-RXAHGGBOSA-N	418.450	-0.567	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(Cl)ccn1)CCO2	1837867056	BVYLIGZTTGNCGO-GOSISDBHSA-N	407.810	-0.107	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CCO[C@]3(COCCN(C(=O)CNC(=N)N)C3)C2)c1	1839420541	ORHODRLMGRKFLU-IBGZPJMESA-N	418.429	-0.750	30	20	HBED	
C[C@H](NC(=O)c1ccccn1)C(=O)N1CCO[C@@]2(COCCN(C(=O)CC#N)C2)C1	1839666342	DKMVGKYEKZSQDH-MGPUTAFESA-N	415.450	-0.430	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(F)nc3F)C2)C1	1840040303	JASTVHWGRCYPRX-GOSISDBHSA-N	409.345	-0.482	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)CCn3cncn3)CCO2)C1	1840358214	WDNISWXUVRBCHA-JXFKEZNVSA-N	421.498	-0.302	30	20	HBED	
C#CCCC(=O)N1CC2(CCCN2C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1	1841985558	KYPDPOFANNAQME-UHFFFAOYSA-N	412.450	-0.950	30	20	HBED	
C=C(C)[C@H]1OCC[C@H]1CNC(=O)C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C	437044606	XOYMFZJGJPVGBR-SMDDNHRTSA-N	401.423	-0.332	30	20	HBED	
CCn1cc(C#N)c(=O)n(CC(=O)Nc2cc(S(N)(=O)=O)ccc2Cl)c1=O	471247418	RABZFKMZSRQNAK-UHFFFAOYSA-N	411.827	-0.159	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(CCn2cncn2)CC1	482096356	QLPOOULGZLNMQS-OAHLLOKOSA-N	417.495	-0.339	30	20	HBED	
CN1CCC(n2c(=C(C#N)C(=O)NC3CC3)sc(=Cc3ccnn3C)c2=O)CC1	518724292	SIVHKPPRSHGQQI-UHFFFAOYSA-N	412.519	-0.308	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC(C)(CN3CCN(C)CC3)CC2)C1=O	542681701	OLGHPJRIWMABMP-UHFFFAOYSA-N	405.499	-0.161	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(c3cc(N)c([N+](=O)[O-])c(C#N)c3)CC2)CC1	553311132	SYMLANWJCAFJHD-UHFFFAOYSA-N	409.472	-0.337	30	20	HBED	
C=CCCOCCNC(=O)C(=O)N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1	572796521	NSZYTSLPDAFESS-HNNXBMFYSA-N	403.501	-0.652	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@@H](C)C(=O)Nc2ncnc3[nH]cnc23)C1=O	726043347	SKKVIMISCLNYLQ-QMMMGPOBSA-N	401.339	-0.800	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN(c2nc(N)ns2)CC1)c1cc[nH]n1	772357038	HMFWYSVTBSWKFX-UHFFFAOYSA-N	408.444	-0.524	30	20	HBED	
C#CCN1CCN(C(=O)CONC(=N)[C@@H]2COCCN2C(=O)OC(C)(C)C)CC1	779643812	YYPDIGBAJYJKNQ-HNNXBMFYSA-N	409.487	-0.102	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)O[C@@H](C)C(=O)NC1(C#N)CCC1	787741560	GPTWHPAVACODGU-RYUDHWBXSA-N	422.463	-0.054	30	20	HBED	
C#C[C@H](NS(=O)(=O)CCCS(=O)(=O)N[C@H](C#C)[C@H]1CCCO1)[C@@H]1CCCO1	799803818	TUZUOQJENPRKMC-WNKDZCFJSA-N	418.537	-0.423	30	20	HBED	
C#C[C@H](NS(=O)(=O)CCCS(=O)(=O)N[C@H](C#C)[C@@H]1CCCO1)[C@H]1CCCO1	799803821	TUZUOQJENPRKMC-ZYGGUILKSA-N	418.537	-0.423	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)NCC(=O)NCC#N)cc1	807402549	IMOGSAORBJMDMT-HYARGMPZSA-N	420.451	-0.806	30	20	HBED	
C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)C(=O)N(C)CCC#N	914668629	VSTYAUQKYKOXFB-CYBMUJFWSA-N	422.463	-0.276	30	20	HBED	
Cn1cc(-c2ccc(C=NNS(=O)(=O)c3cn(C)c(=O)n(C)c3=O)cc2)cn1	1325013271	ZYYRTAUFEMLTCK-UHFFFAOYSA-N	402.436	-0.203	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCN1CCC2(C1)OCCO2	1557590852	KJOMZQMOQJXOGY-AWEZNQCLSA-N	408.480	-0.210	30	20	HBED	
Cc1c(C#N)c(=O)n(CC(=O)NCc2ccccc2CN2CCOCC2)c(=O)n1C	1559448740	NXNVUHLJNAZFGI-UHFFFAOYSA-N	411.462	-0.124	30	20	HBED	
Cn1cc(-c2nnc(N3CCC(C#N)CC3)n2C[C@@]2(O)CCS(=O)(=O)C2)cn1	1769000049	LZGNBOPIGNEGCQ-KRWDZBQOSA-N	405.484	-0.032	30	20	HBED	
C[C@H](C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC(=O)O)C2)N1C[C@H]2C[C@H]2C1	1779261600	BDKPQDGZGMUWIP-OVNJDOEUSA-N	403.479	-0.072	30	20	HBED	
Cc1nnc(CCC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)s1	1791073951	FUEUGTFTVBUOBF-IHRRRGAJSA-N	406.464	-0.153	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCNC(=O)C1)C2	1797818648	XHLNLKSXYNYXQI-ZZBPSCSNSA-N	422.482	-0.369	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNC(=O)c1cc(C)on1	1797826381	ZUCZPNKKYTYCBI-ZXFNITATSA-N	420.466	-0.106	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)n1ccnn1	1800263749	YAFFREPNBJOMPO-WSPNOZGASA-N	402.455	-0.713	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ncn3nc(N4CCOCC4)ccc13)C2	1800451757	HJGITUICGDVDHO-CCWDJLKJSA-N	424.461	-0.598	30	20	HBED	
C#CCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](O)CNC(=O)OC(C)(C)C)C2	1802016336	BRIYMCVLVHKKNS-IVSAIRAKSA-N	409.483	-0.125	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@H]1CCN(C(=O)CNC(=N)N)[C@H]1c1cccnc1	1807145260	IGHCDVRHLWTJAM-WBVHZDCISA-N	414.514	-0.148	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H](CNC(=O)[C@@H](N)CN)[C@H]1c1cccnc1	1808264605	VYSXHGQSDBOAEM-IXDOHACOSA-N	401.515	-0.345	30	20	HBED	
NC[C@H](N)C(=O)NC[C@@H]1CCN(C(=O)/C=N/O[C@@H]2CCCCO2)[C@@H]1c1cccnc1	1808268629	HUHLPJQBZWJTFW-OOPQWDFXSA-N	418.498	-0.098	30	20	HBED	
C[C@H](S)C(=O)NC[C@@H]1CCN(C(=O)CN2C(=O)CNC2=O)[C@@H]1c1cccnc1	1813034919	BAEPOFNYZWISMT-DETPVDSQSA-N	405.480	-0.043	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)CCCOC)C2)C1	1829762373	IIVAGWYTXXYQTH-PXDRNWIDSA-N	409.483	-0.272	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](O)c1ccco1)CCO2	1829812910	FKFYNDVIRRCCPH-WRWLIDTKSA-N	406.435	-0.192	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)OC)CCO2	1829927443	BOCSOHHVJMDURR-HCZHMGAMSA-N	409.483	-0.274	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C)COC1)CCO2	1830034153	KCKJUTBYFJJJIB-HXUWFJFHSA-N	410.467	-0.011	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837565292	RBNMFSMJIPADIA-SRCVKBKNSA-N	420.466	-0.321	30	20	HBED	
N#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(=O)Nc1cccnc1)CCO2	1837627227	WXEJIYYWAJYRSL-LJQANCHMSA-N	401.423	-0.220	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3n[nH]cc3[N+](=O)[O-])CCO2)C1	1837792900	MBLIACPTNFFXAJ-UGSOOPFHSA-N	421.410	-0.574	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc4sc(C)cn4c3=O)C2)C1	1839807738	BUWNOOXSZUWAKS-LJQANCHMSA-N	416.459	-0.232	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CCN3C(=O)C=CC3=O)C2)C1	1840157888	DCAOUWSEVFPDCG-UGSOOPFHSA-N	411.480	-0.924	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CCN3C(=O)C=CC3=O)C2)C1	1840166441	JIOYRQOBSFGDPW-OAQYLSRUSA-N	417.462	-0.439	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)n1cnnn1)CCO2	1840473932	CFCDSWVSXGCPKT-YOEHRIQHSA-N	410.500	-0.390	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NCCCCN2CCN(c3ncccn3)CC2)CCO1	410130087	JIJJRMFVDHNUSA-INIZCTEOSA-N	409.516	-0.562	30	20	HBED	
C[C@@H](O)CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)[C@H](C)CO	443345554	SEWZHVHKFXJDEL-HZPDHXFCSA-N	424.523	-0.545	30	20	HBED	
N#CCCn1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)n1	469547961	VFCXOTVYEXBMED-GFCCVEGCSA-N	402.436	0.436	30	20	HBED	
N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCN(C(=O)C(=O)N2CCCC2)CC1	471320389	CMZZBYAHJGSTGI-UHFFFAOYSA-N	421.435	-0.078	30	20	HBED	
CCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccccc2)c1=O	480214307	NTGTWMMSMLHXBH-UHFFFAOYSA-N	412.515	-0.119	30	20	HBED	
COc1cc(C#N)ccc1OCC(=O)N1CCN(C(=O)CN2CCOCC2)CC1	514332356	KIWDCQAWTKCUEW-UHFFFAOYSA-N	402.451	-0.051	30	20	HBED	
Cn1nccc1C=c1sc(=C(C#N)C(=O)NC2CC2)n(C[C@@H]2CCCCO2)c1=O	534603558	XPZXOALRJFMRCT-HNNXBMFYSA-N	413.503	-0.006	30	20	HBED	
N#Cc1ccc(Cn2cnc(NC(=O)C(=O)N[C@H]3CC(=O)N4CCCC[C@H]34)n2)cc1	563487278	FRPLNDOJKUZFDU-JKSUJKDBSA-N	407.434	0.406	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)N[C@@H]2CCN(CCN3CCOCC3)C2)c1	589422324	QIRCLLIMEJXSFN-QGZVFWFLSA-N	421.523	-0.641	30	20	HBED	
Cn1cnc(S(=O)(=O)NCC(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)c1	610676814	WKXVHANQSIQPAT-UHFFFAOYSA-N	419.467	-0.216	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(c3nccnc3C#N)C[C@@H]2C)c1=O	756877017	QBHMXFHDLWSFDO-HNNXBMFYSA-N	424.465	-0.626	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCC3(CC2)OCCO3)c1	795323912	GJLWGGLOBXVOER-UHFFFAOYSA-N	423.447	-0.255	30	20	HBED	
O=C(N[C@@H]1CCCN(O)C1=O)c1cccc(C(=O)N[C@@H]2CCCN(O)C2=O)c1O	820470726	DUKIPEOUXRREQF-CHWSQXEVSA-N	406.395	-0.388	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(C[C@H](O)c2ccc(S(C)(=O)=O)cc2)c1=O	917006962	ZSZUYAFETXJSCR-HNNXBMFYSA-N	407.448	-0.319	30	20	HBED	
C[C@H](O)C(=O)N1CCN(C(=O)CC[C@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)CC1	1319874998	AUCFDNMENUSLBD-XJKSGUPXSA-N	413.434	-0.185	30	20	HBED	
N#Cc1cn(CC(=O)N(CCCN2CCOCC2)Cc2ccncc2)c(=O)nc1O	1633099129	MWTIJIBOQRXKGZ-UHFFFAOYSA-N	412.450	-0.033	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2nc[nH]c2[N+](=O)[O-])C1	1778063799	SZDVUICXIQBSTJ-PIGZYNQJSA-N	405.367	-0.467	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CC[C@]2(C1)CN(C(=O)Cn1cnnn1)CCO2	1779104605	NASPIURBKFUDRF-KFWQJUGCSA-N	407.431	-0.968	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(CN(C(=O)CN3CCCC3=O)CCO2)C1	1781267234	PRQGGKXBWLJBHW-HXUWFJFHSA-N	407.467	-0.052	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1CC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1781364856	QNMRZLRXPAHXTD-MGPUTAFESA-N	405.499	-0.281	30	20	HBED	
Cn1c(C(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)C#CC(=O)O)C2)cccc1=O	1782011270	VTSGCCSHMAAICH-FOIQADDNSA-N	401.419	-0.399	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)CCc3ccc(O)nn3)C2)C1	1782632776	UKFMGSYQPFRZIA-QRWLVFNGSA-N	402.451	-0.017	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCO[C@@]2(CCN(C(=O)CN(CCO)CCO)C2)C1	1783256695	GQPRDXFMJZGRTQ-JOCHJYFZSA-N	415.490	-0.845	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)/C=C1\C(=O)Nc3ccccc31)CCO2	1783564163	HEWQVXDDLTZJOM-RITIIEIYSA-N	409.398	-0.060	30	20	HBED	
CC(C)[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1C(=O)C=CC1=O)C2	1793380148	JHRIBQIEBQWHFR-GGNLRSJOSA-N	409.508	-0.155	30	20	HBED	
CNC(=S)NCCC(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1810313126	ZIJHMTNSHSAICS-KSSFIOAISA-N	417.491	-0.341	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C)no3)C2)C1	1829763896	FPAGXDJLQGEDET-BBIZLLLXSA-N	418.450	-0.089	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCCCN3C)C2)C1	1831387244	FSDVVFZKUSTDNE-UEXGIBASSA-N	407.511	-0.035	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](S)C(C)C)CCO2	1831499988	ZEGBXHLRKMWCHV-DDUZABMNSA-N	401.529	-0.078	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CNC(=O)c3cccnc3)CCO2)C1	1832731254	BYKFAZHLDLDBNH-IFXJQAMLSA-N	422.507	-0.414	30	20	HBED	
CC(=O)N(C)[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1835125144	KPILYDNRTDIILG-CQSZACIVSA-N	406.483	-0.487	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)C3=NNC(=O)C3)CC2)CC1	1835697783	VRCOSDCDPMGKFN-CQSZACIVSA-N	403.483	-0.528	30	20	HBED	
CCCC(=O)N[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1835821987	SHJMCJJEVJPLDS-OAHLLOKOSA-N	420.510	-0.049	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)N1CCN(C)CC1)CCO2	1839104516	FAVADTZRGJATDW-TXPKVOOTSA-N	414.572	-0.603	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840812167	CWMBDODGRCENAC-GOSISDBHSA-N	413.496	-0.429	30	20	HBED	
O=C(CN1CCS(=O)(=O)CC1)N1CC2(CCCN2C(=O)C/N=C/c2ccco2)C1	1844313686	XRFFPDGBTIFMAZ-RGVLZGJSSA-N	422.507	-0.368	30	20	HBED	
CCOC(=O)CN(C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	60197989	RVDZMRWTABNERQ-UHFFFAOYSA-N	408.480	-0.114	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)Cn2c(=O)oc3cc(S(N)(=O)=O)ccc32)C1=O	467668784	SGESBTBGUUDZFP-CYBMUJFWSA-N	408.436	-0.513	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1	478219712	JWNCMQAGEWUVIW-HZPDHXFCSA-N	412.512	-0.904	30	20	HBED	
COC(=O)CCN1CC[C@H](NC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)C1=O	500490618	GSBYNJZOGCRKJX-HNNXBMFYSA-N	407.448	-0.247	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)N2CC[C@@H](Oc3ccc(C#N)cn3)C2)n(C)c1=O	552903901	HDTBICAOSXFKTQ-CYBMUJFWSA-N	409.406	-0.620	30	20	HBED	
CN1CCN(C)[C@H](CNC(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	584428949	ZRVADQSJYMVUPV-QZTJIDSGSA-N	412.494	-0.863	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccccc2[N+](=O)[O-])c(=O)n1CC(N)=O	608911996	YXBFDLRXEPIFSL-UHFFFAOYSA-N	415.431	-0.669	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)[C@@H](NC(=O)C3CC3)[C@H](C)O)CC2)o1	745738812	IRDRQIXKMIYYDD-ZBEGNZNMSA-N	419.438	-0.678	30	20	HBED	
COCCCNC(=O)[C@H](C)N1CCN(C(=O)C(=O)Nc2cnn(CC#N)c2)CC1	746433117	SVPLILUIEAGILE-AWEZNQCLSA-N	405.459	-0.969	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)Cn2c(S)nc3ccccc3c2=O)CC1	746688181	DXWFZWHUSIVOLW-UHFFFAOYSA-N	413.503	-0.031	30	20	HBED	
NC(=O)C[C@@H](NC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21)C1CCOCC1	752706533	DQKZOPDDRKNOCY-CQSZACIVSA-N	408.480	-0.098	30	20	HBED	
N#Cc1ncn(CCNC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)n1	803550700	NTEUGRHZVLYILV-UHFFFAOYSA-N	408.415	-0.260	30	20	HBED	
C#CCn1ccc(CN(CCOC)C(=O)C(=O)N[C@@H](CC)C(=O)N2CCOCC2)n1	807778726	CLMATLHQXRAJOR-KRWDZBQOSA-N	419.482	-0.755	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2cn(C)nc2C(F)F)c(=O)n1CC(N)=O	1327609327	JECAWQBKFWZEHU-UHFFFAOYSA-N	424.433	-0.906	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2CC(=O)NCC(F)(F)F)CCO1	1505322236	KQQRWCAFZYEKOA-ZJUUUORDSA-N	401.349	-0.364	30	20	HBED	
CNS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)[C@H](C)CC#N	1729741214	RWBRMDFWSDGBII-VXGBXAGGSA-N	404.518	-0.532	30	20	HBED	
CCS(=O)(=O)NCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)C[C@@H](C)C#N	1747444701	OKJZBKHYSRPRQE-STQMWFEESA-N	418.545	-0.285	30	20	HBED	
N#C[C@@H]1CN(c2nnc(-c3ccccn3)n2C[C@@]2(O)CCS(=O)(=O)C2)CCO1	1771537329	MFGRSVRHOLVARY-DYVFJYSZSA-N	404.452	-0.382	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)c3cccc4c3OCCO4)C2)C1	1777840225	NKNPIBKCIHMASL-FQEVSTJZSA-N	400.387	-0.011	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)c3nccnc3C(N)=O)CCO2)C1	1778971242	JPSSGDPSUNPNRC-ZUOKHONESA-N	417.466	-0.408	30	20	HBED	
CC(=O)NCCC(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1779105315	BZYNQOLDAVYNAC-WQQBQYIPSA-N	410.471	-0.129	30	20	HBED	
C[C@H](C(=O)N1CC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)N1CSCSC1	1779148462	HPZHUOIMRHUFTA-CXAGYDPISA-N	413.521	-0.053	30	20	HBED	
C#CC(=O)N1CCO[C@]2(CCN(C(=O)[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3O)C2)C1	1781113687	FURQTHRQQKBPHY-QEEYODRMSA-N	407.467	-0.323	30	20	HBED	
O=C(C#Cc1ccccc1)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@H]3NC(=O)NC3=O)C[C@@H]21	1786558192	MPORAKRGENNDMU-FJIDUMEYSA-N	424.457	-0.384	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](COC)NC(C)=O)[C@H]2C1	1788772523	KKZBMVBDAKEYRQ-XNJHUCFUSA-N	409.483	-0.845	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cn3cccnc3n1)C2	1792489093	FMWYBCOBGYUNSF-KQLJBOCNSA-N	424.461	-0.209	30	20	HBED	
C=CCC(CC=C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN(CCO)CCO)C2	1792924807	BBHHIRASCANQSU-OPVJXMOQSA-N	409.527	-0.369	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](S)C(C)C)C2	1797584060	MVDAUAQFVYMWAO-OKWIKPQFSA-N	403.501	-0.405	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc[n+]([O-])c1)C2	1797738885	GDRVKFBVCBDIMP-MGFXYCHXSA-N	401.467	-0.005	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)S	1800984808	GBCHETVGVAGWQK-SWMGHYKJSA-N	402.469	-0.611	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H](CNC(=O)C2=NNC(=O)C2)[C@@H]1c1cccnc1	1810211772	IJBGHVOIGSSWHU-VUTNTTQYSA-N	424.461	-0.178	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](CC)NC(C)=O)CCO2	1830325598	QJFLAIUSKWPKMI-VPWXQRGCSA-N	409.483	-0.604	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(C#N)cc3)C2)C1	1835257552	NSYUQQXQRQQFJK-LJQANCHMSA-N	421.475	-0.327	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837445287	OHFBROHCZOCRAE-AGJWPYNWSA-N	409.487	-0.951	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1839878660	HSVFXRXBRAVWTL-SRCVKBKNSA-N	420.466	-0.321	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCN3CCCC3)CCO2)C1	1840938495	XFBIVSDWNXZXSA-NQIIRXRSSA-N	407.511	-0.033	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC2(CCCN2C(=O)CN2CC(=O)NC2=O)C1	1841892900	FOZCTCFEQDTUBD-UHFFFAOYSA-N	411.418	-0.308	30	20	HBED	
COCC(=O)N1CCC(NC(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	480500961	PUDBDWUIFYWMEN-CYBMUJFWSA-N	408.480	-0.021	30	20	HBED	
C[C@H](CC#N)N(C)S(=O)(=O)N1CCCN(S(=O)(=O)N(C)[C@H](C)CC#N)CC1	509398567	BBCKEXZKOYRWEQ-HUUCEWRRSA-N	420.561	-0.048	30	20	HBED	
C=CC[C@H](CO)CNC(=O)C(=O)N1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21	540365664	LCGADFYILRBLKQ-MAUKXSAKSA-N	417.462	-0.060	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H](C)CN2CCN(c3ccccn3)CC2)C1=O	605138581	YZVIXUHBMAXQIT-HNNXBMFYSA-N	414.466	-0.315	30	20	HBED	
CC(C)(C)n1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CC(N)=O)c2=O)cn1	727161328	VSNNNMPFZVJVEZ-UHFFFAOYSA-N	414.491	-0.872	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)cc2)CC1	728533924	BTFPMIPJNGHZAW-HNNXBMFYSA-N	422.507	-0.744	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COC(=O)Cn2cccn2)CC1	792667590	BWFBMAOHHMUURV-UHFFFAOYSA-N	417.447	-0.169	30	20	HBED	
C#CCN=c1nc(N2CC[C@@H](n3cncn3)C2)[nH]c(N2CC[C@@H](n3cncn3)C2)n1	804623347	MGFMCDWHLCMAGJ-HUUCEWRRSA-N	406.458	-0.576	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@H](CS(=O)(=O)N(C)C)C(F)(F)F)C1=O	809248970	AIMXQZQWSMRJHA-MRVPVSSYSA-N	415.346	-0.671	30	20	HBED	
C=C[C@H](O)C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC	814547750	GQVGULKBIKAZLA-AWEZNQCLSA-N	414.436	-0.255	30	20	HBED	
CS(=O)(=O)N1CCC[C@@H]1Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCO[C@H](C#N)C1	1620169431	QQXDFSFMCSKDJQ-MCIONIFRSA-N	423.499	-0.618	30	20	HBED	
CNC(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@@H](C)CC#N	1729722615	VQSGMRMDZLGQAQ-STQMWFEESA-N	413.504	-0.515	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCOC3=O)[C@H]2C1	1784280234	ONVVNMNLIVMDND-JYJNAYRXSA-N	423.466	-0.072	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)NC(=O)c3cnccn3)[C@H]2C1	1788705970	IRKNNAWDRMDZMM-YGJAXBLXSA-N	421.523	-0.107	30	20	HBED	
Cc1cn(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC4CC4)C[C@@H]32)c(=O)nc1O	1792130597	SVMPTQPYNXORQB-ULQDDVLXSA-N	414.462	-0.350	30	20	HBED	
COc1cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C(C)(C)NCCC#N)n(C)n1	1795598134	BFTWEKPYJBNOPT-XOIINTDNSA-N	418.498	-0.086	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1797695580	SINSNXOTJSYTER-LVQVYYBASA-N	422.530	-0.435	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)[C@H]3CCC(=O)N3)C4)c2c1	1799883345	IZPSIEOBXPDVDI-ZDFLXESQSA-N	422.445	-0.084	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)NC[C@@H]1CCN(C(=O)C(O)O)[C@@H]1c1cccnc1	1810358861	UONONZBIZRXSTP-HPFRYNLZSA-N	406.439	-0.073	30	20	HBED	
O=C(C#CC1CC1)N[C@@H]1CCc2nc(NC(=O)c3cc(=O)n4[nH]nnc4n3)sc2C1	1816668586	LDXPCNAUKZFSHB-SNVBAGLBSA-N	424.446	-0.092	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)n3cnnn3)C2)C1	1831438634	UQGOVXDVNACCTN-HDMKZQKVSA-N	408.459	-0.718	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)CC[C@H](N)C(N)=O)CC2)CC1	1834733985	MJLRXEFPLKCGID-YJBOKZPZSA-N	423.558	-0.258	30	20	HBED	
Cc1c(F)ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1N	1835874983	KWYRYZRNHGPGMG-FQEVSTJZSA-N	419.409	-0.126	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCc3nc(N)n[nH]3)CCO2)C1	1837277241	IHMMLGZTZONENC-AUUYWEPGSA-N	406.487	-0.012	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCOC[C@@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837566877	QVDFEZTVMCYDBD-RSYVAIHRSA-N	406.439	-0.711	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnc(O)[nH]3)CCO2)C1	1838064554	KFWBIESUMXWBHV-IBGZPJMESA-N	420.470	-0.533	30	20	HBED	
CN[C@H](CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2)C(=O)O	1838734621	GRLKZGNBVURLLD-BEFAXECRSA-N	419.438	-0.981	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)C(=O)N(C)C)C2)C1	1839174427	BKOXBBRDHSNXAP-LJQANCHMSA-N	411.455	-0.960	30	20	HBED	
Cc1ccc(CC(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cn1	1840040864	BSPWYPTXCSXAIT-HXUWFJFHSA-N	401.419	-0.523	30	20	HBED	
Cc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c(O)c1	1840044454	XTDOPCFQOPSELU-HXUWFJFHSA-N	402.403	-0.141	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)COC(=O)C(F)(F)F)C2)C1	1840161398	NRZVBHQECUBQCI-HZMBPMFUSA-N	414.402	-0.133	30	20	HBED	
CN1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)/C=N/N4CCCCC4)C3)C2)C1	1840570703	AMZHVYXVHBFLCE-YUSOBQLHSA-N	407.515	-0.524	30	20	HBED	
CN(CC(=O)N1CCCC12CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2)C(=O)C(=O)O	1845809892	GRHIEXIJTXIUMI-VTNJTDAWSA-N	410.427	-0.738	30	20	HBED	
CCn1cc(C#N)c(=O)n(CC(=O)c2ccc(CCNS(C)(=O)=O)cc2)c1=O	24965628	FSBGVXDCKWYLGF-UHFFFAOYSA-N	404.448	-0.124	30	20	HBED	
C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(S(=O)(=O)N3CCO[C@@H](C#N)C3)CC2)C1	409538305	PIVZMWPLOMRXDR-BBWFWOEESA-N	413.544	-0.422	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN([C@@H](C)C(=O)NC3(C#N)CCC3)CC2)C[C@@H](C)O1	469212381	XKYNODUXFQACJW-XHSDSOJGSA-N	413.544	-0.091	30	20	HBED	
CCS(=O)(=O)N1CC(CNC(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)C1	472054462	UKKZOHGTWNLZMS-UHFFFAOYSA-N	409.516	-0.287	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)CN2C(=O)c3ccccc3C2=O)c1=O	488755573	XQJVBWWUOULVOK-UHFFFAOYSA-N	410.386	-0.591	30	20	HBED	
CC(C)Cn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccnn2C)c1=O	502006735	DFRJVELZJQTRJH-UHFFFAOYSA-N	401.492	-0.339	30	20	HBED	
CC(=O)N1CCN(C(=O)CCNC(=O)N2CCN(c3ccc(C#N)cn3)CC2)CC1	518614022	AVZOIDRCNMBZFP-UHFFFAOYSA-N	413.482	-0.134	30	20	HBED	
CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)C1	538913465	ZUKWIQHSQBVGBE-IUODEOHRSA-N	414.509	-0.235	30	20	HBED	
CC#CC[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)O	541929052	GFGTYCYMLVPQNG-OAHLLOKOSA-N	416.477	-0.148	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCCCn2nc3n(c2=O)CCCC3)C1=O	551835328	QSBQWZUUYBETQV-CQSZACIVSA-N	404.471	-0.867	30	20	HBED	
Cc1nc(C)n(C[C@@H]2CN(C(=O)CNS(=O)(=O)c3ccc(C#N)cc3)CCO2)n1	582129306	SAZNOOKBDMRCPV-INIZCTEOSA-N	418.479	-0.027	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(C[C@H](O)COc2ccc(NC(C)=O)cc2)CC1	761030355	GSSQCRNDSSHKBB-KRWDZBQOSA-N	410.496	-0.530	30	20	HBED	
C#CCN(C(=O)C(=O)N1C[C@@H](C(=O)NC)Oc2ccccc21)[C@H]1CCS(=O)(=O)C1	783481793	XYYFLXMXEIATHP-BBRMVZONSA-N	419.459	-0.825	30	20	HBED	
Cn1c(=O)c2cc(C(=O)NS(=O)(=O)c3cccc(C#N)c3)n(C)c2n(C)c1=O	789391658	CFPOKMVNIRLTDH-UHFFFAOYSA-N	401.404	-0.434	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1-c1ccsc1	790439559	VAUADWHJROCKMP-UHFFFAOYSA-N	415.500	-0.040	30	20	HBED	
N#Cc1ccnc(N2CCN(C(=O)C(=O)NC[C@H]3COC4(CCOCC4)O3)CC2)c1	806718354	UZCKHZZYRSXSBL-INIZCTEOSA-N	415.450	-0.360	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)NC(=O)CCN1C(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	1339650900	UFIXGUVPELQXPO-MPTQWLOMSA-N	403.416	-0.084	30	20	HBED	
N#Cc1ccsc1N1CC[C@H](N[C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)C1=O	1652851177	YFQJQYXWLSNEHW-RRFJBIMHSA-N	410.521	-0.188	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](C)S)C2)C1	1783892178	AHGNVFIMHBNLQN-JCGVRSQUSA-N	407.496	-0.257	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CC[C@]2(CN(C(=O)[C@H](C)S)CCO2)C1	1784374434	UKMMZHZTAAPKOL-WBHUJUFNSA-N	409.512	-0.395	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cncn3-c3ccncc3)[C@H]2C1	1785754420	DZOJKPDCZFTIMY-ZVZYQTTQSA-N	423.429	-0.051	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](N)Cc3cccnc3)[C@H]2C1	1787472675	AYFRRTIFEINZDZ-HTDHLNIYSA-N	414.506	-0.031	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CCC(=O)N3)C[C@@H]21	1789890499	PGCREOMCSDKQKQ-JONQDZQNSA-N	407.467	-0.246	30	20	HBED	
O=C1C[C@@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC4(O)CCCCC4)C[C@@H]32)CN1	1790857241	UNVQXMVSDBQECP-MHORFTMASA-N	417.506	-0.199	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2)c1cnc(O)nc1O	1796346828	FRGKTIBEBJLGJV-MVQUXVFWSA-N	418.454	-0.437	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2)n1cnnn1	1801436587	JYEIVOQXQQMACF-JYINCGGUSA-N	404.475	-0.705	30	20	HBED	
CNc1nsnc1C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1829753636	YSNVHACFUKAVDE-QGZVFWFLSA-N	406.468	-0.046	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3cccn3C)C2)C1	1829763804	BQJSUIRGSOBKML-IZRJCCQOSA-N	416.478	-0.047	30	20	HBED	
CN(C)CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835675165	VYMNQIMAGJRLBE-HXUWFJFHSA-N	409.531	-0.324	30	20	HBED	
N[C@@H](CC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)c1cccnc1	1835835902	KRXTZSQCLAAUOG-JXFKEZNVSA-N	416.434	-0.984	30	20	HBED	
C[C@H](S)C(=O)N1CCC(OC2CCN(C(=O)CN3CC(=O)NC3=O)CC2)CC1	1837077797	VKHZQRHGUHIZIW-LBPRGKRZSA-N	412.512	-0.145	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCc1nc(N)n[nH]1)CCO2	1837278867	YTLJYDUXUOQHEZ-LJQANCHMSA-N	404.471	-0.421	30	20	HBED	
CC(C)c1cc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)on1	1838779288	VDJJYYISQGDYKL-IBGZPJMESA-N	405.407	-0.044	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@@]3(CN(C(=O)Cn4nccn4)CCO3)C2)c1	1839236987	QCILLFRYHQFJQD-HXUWFJFHSA-N	410.434	-0.080	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](O)C(=O)N1CCO[C@@]2(COCCN(C(=O)CC#N)C2)C1	1839385550	ASAVIHOJAAARFK-KBXCAEBGSA-N	412.443	-0.800	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ncc(Cl)cn3)C2)C1	1840040953	HOMCHVCZHVVLFK-KRWDZBQOSA-N	408.798	-0.712	30	20	HBED	
CC(C)c1nc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)co1	1840041014	KXDMNJLQHCRTAL-LJQANCHMSA-N	405.407	-0.044	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc4ncccc4[nH]3)C2)C1	1840044569	MEFZEFKXCQFKEB-HXUWFJFHSA-N	412.402	-0.279	30	20	HBED	
CN(C)C(=O)NCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840811285	GSAMQBUITDKPDZ-LJQANCHMSA-N	407.471	-0.592	30	20	HBED	
COc1ccc(S(=O)(=O)N2CC(NS(=O)(=O)N(C)C[C@@H](C)C#N)C2)cc1	409506545	COFARFZEGOWHKP-LBPRGKRZSA-N	402.498	-0.006	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)N2C[C@H](C(=O)NC)Oc3ccccc32)C1=O	440263378	FATFWOSDCUQBGQ-GOEBONIOSA-N	400.435	-0.228	30	20	HBED	
COCCOCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	443691567	SUGBWRFUAMQBDB-UHFFFAOYSA-N	417.509	-0.143	30	20	HBED	
CCOC(=O)c1c(NC(=O)NCCN2C(=O)CNC2=O)c(C#N)cn1CCOC	481386488	IQFKVPKCLMOOKP-UHFFFAOYSA-N	406.399	-0.144	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@@H]1CS(=O)(=O)CCO1	509599663	BPSYUIZXPNNUAD-DGCLKSJQSA-N	401.466	-0.845	30	20	HBED	
N#Cc1ccc(Cn2cnc(NC(=O)C(=O)N[C@@H]3CC(=O)N4CCCC[C@H]34)n2)cc1	563487277	FRPLNDOJKUZFDU-HZPDHXFCSA-N	407.434	0.406	30	20	HBED	
COc1ccc(C=c2sc(=C(C#N)C(=O)N3CCCC3)n(CC(N)=O)c2=O)cc1	582374013	WUCKEGMCNGCKMO-UHFFFAOYSA-N	412.471	-0.471	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	590421421	ZTUHTVUTDYJSGI-ZDUSSCGKSA-N	414.509	-0.281	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2cccnc2OC(C)C)CC1	671042299	WZMNZYZSPHEORG-UHFFFAOYSA-N	403.483	-0.069	30	20	HBED	
NC(=O)CNN=Cc1ccc(-c2nn(-c3ccccc3)cc2C=NNCC(N)=O)o1	758893036	ROKFPJCINDPLLV-UHFFFAOYSA-N	408.422	-0.050	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)Nc1ccc(S(=O)(=O)NCCOC)cc1)[C@H]1CCCO1	773797450	NEJHQJQAZXQMAU-HZPDHXFCSA-N	409.464	-0.153	30	20	HBED	
CCc1c(C(=O)NS(=O)(=O)CC(C)(C)C#N)cnc2c1c(=O)n(C)c(=O)n2C	776139519	XMKMUNKEDOPELD-UHFFFAOYSA-N	407.452	-0.196	30	20	HBED	
N#Cc1ccc([C@@H](C(N)=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1	1319382995	CQADKERCJFOXMR-WMZOPIPTSA-N	419.507	-0.994	30	20	HBED	
Cc1c(C#N)c(=O)n(CC(=O)NC[C@H]2CN(CC(C)C)CCO2)c(=O)n1C1CC1	1559453083	MQLKIXATQKQQKU-INIZCTEOSA-N	403.483	-0.002	30	20	HBED	
CC(C)(C#N)CS(=O)(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	1561145916	UQESLUUGVLFWBE-GFCCVEGCSA-N	413.543	-1.000	30	20	HBED	
O=C1CN(CC(=O)N2CCO[C@]3(CCN(C(=O)C/N=C/c4ccco4)C3)C2)C(=O)N1	1779134561	KBHJXDZZRPMXLE-HBRDKIMXSA-N	417.422	-0.920	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CC[C@]2(C1)CN(C(=O)[C@@H](O)N1CCOCC1)CCO2	1779139500	WEQBFLADJZZKNE-CFFCXZSUSA-N	420.466	-0.821	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCOCC3)[C@H]2C1	1786722630	FBWKICQYWBALTB-BZSNNMDCSA-N	421.542	-0.420	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3nccnc3C(N)=O)[C@H]2C1	1789090824	OBGKLWOIXSDFLF-QPSCCSFWSA-N	415.450	-0.793	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cn3ccncc3=O)[C@H]2C1	1790580294	ZNQCYFREIMDEAA-QZWWFDLISA-N	402.451	-0.739	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)NC(=O)NCC)C2	1792489953	FLAURZZPLJMWOR-YSLAZENTSA-N	421.498	-0.858	30	20	HBED	
O=C(C/N=C/c1ccco1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C[C@@H]1NC(=O)NC1=O	1794211046	ZLFGCFWEQPNVQZ-SYRMYYNOSA-N	401.423	-0.065	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@](C)(O)CC(=O)O)C2	1797709383	CYIVARKZVGDWMB-LAZCMOHQSA-N	412.483	-0.235	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cn(C)nc3C)C2)C1	1831387093	LDIPJFMUSKFQNH-OXQOHEQNSA-N	404.467	-0.163	30	20	HBED	
C[C@@H](CC(N)=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1831608842	JZNIFIUYUVSWPM-DJJJIMSYSA-N	403.439	-0.532	30	20	HBED	
CN1CCN(CCC(=O)N2CCO[C@]3(COCCN(C(=O)CCC#N)C3)C2)CC1	1835403316	JRQFKOQTYJFNBJ-FQEVSTJZSA-N	407.515	-0.616	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(O)n[nH]3)CCO2)C1	1835854751	PGXJSMYEXDEICA-AUUYWEPGSA-N	408.455	-0.242	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ncn(C)n3)C2)C1	1837394516	CFIPXLQPYXYXPF-LIRRHRJNSA-N	407.471	-0.542	30	20	HBED	
CCc1cnc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)s1	1840042439	VQJHLBPCZHDUAG-GOSISDBHSA-N	407.448	-0.137	30	20	HBED	
C[C@H](Oc1ccccc1)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044260	ARGLXLKFNNJBEQ-KKSFZXQISA-N	416.430	-0.002	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)N[C@H]3CCCN(CCO)C3=O)n2)c(F)c1	442271732	OVNWODJXWOEKPU-AWEZNQCLSA-N	414.397	-0.079	30	20	HBED	
N#Cc1cccc(CN2C(=O)CC[C@@H]2C(=O)NCCN2CCS(=O)(=O)CC2)c1	476004076	IGBRXGRAARAISH-QGZVFWFLSA-N	404.492	-0.104	30	20	HBED	
CNS(=O)(=O)N1CCN(C(=O)CCc2c(C)nc3c(C#N)cnn3c2C)CC1	549715935	GWMGPXGXCWUYMI-UHFFFAOYSA-N	405.484	-0.241	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCC[C@H](C(=O)N(C)C)C2)CC1	554133897	JCHRVYLEYOPIDC-JKSUJKDBSA-N	407.515	-0.804	30	20	HBED	
C[C@@H](CNC(=O)CN=c1ccc(C#N)c[nH]1)N(C)C(=O)CN=c1ccc(C#N)c[nH]1	560678892	QOVAXTJMJOAVGJ-AWEZNQCLSA-N	406.450	-0.449	30	20	HBED	
C=CCNS(=O)(=O)c1ccc(C(=O)NCCN2CCS(=O)(=O)CC2)cc1	613768082	SSGGLQSUXGRUSC-UHFFFAOYSA-N	401.510	-0.389	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cccc(S(=O)(=O)NCC#C)c2)CC1	729256732	FPHQQOVYLSKJDI-UHFFFAOYSA-N	416.503	-0.505	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	729257136	TUDFNYAWHICRQW-UHFFFAOYSA-N	417.491	-0.991	30	20	HBED	
CCn1cc(C=c2sc(=C(C#N)C(=O)Nc3ccccc3)n(CC(N)=O)c2=O)cn1	732564077	HXTRWMSMIAIOHU-UHFFFAOYSA-N	422.470	-0.247	30	20	HBED	
Cn1cc(S(=O)(=O)NCC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C#N)cn1	754389838	RLJKNGMJXFDAJW-LBPRGKRZSA-N	412.472	-0.330	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@@H](NC(=O)C2CCN(S(N)(=O)=O)CC2)C1	756892723	RNZPAJPOSNRALY-OLZOCXBDSA-N	401.489	-0.223	30	20	HBED	
CCCNC(=O)CN(C)C(=O)COC(=O)CNS(=O)(=O)c1ccccc1C#N	917229724	LWGTYNHOIQGVOR-UHFFFAOYSA-N	410.452	-0.636	30	20	HBED	
C#CCN1CCC(C(=O)N[C@H]2C[C@H]3CC[C@@H]2N3C(=O)[C@H]2CC[C@@H](C(N)=O)O2)CC1	997357839	QPSBZNOVOLXCEO-RSJGLCBASA-N	402.495	-0.387	30	20	HBED	
CCS(=O)(=O)NCCn1c(C)nnc1N1CCN(c2nccnc2C#N)C[C@H]1C	1297770837	YCNFJFMDLLAXQN-CYBMUJFWSA-N	419.515	-0.097	30	20	HBED	
C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cnc2c(c1)c(O)nc(=O)n2C	1318476834	SFUOENXHDKMTGO-SNVBAGLBSA-N	414.465	-0.602	30	20	HBED	
CC(C)OCCCNC(=O)[C@H](C#N)C(=O)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1	1516637397	NAIQNMTYTDDIFS-QLFBSQMISA-N	413.496	-0.338	30	20	HBED	
C[C@H](Nc1cnccn1)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC(=O)O)C2	1779393954	GCHYJLMDAXSYBW-BXTJHSDWSA-N	415.450	-0.121	30	20	HBED	
C[C@@H](S)C(=O)N1CC[C@]2(CN(C(=O)CN3C(=O)CSC3=S)CCO2)C1	1783901373	YUSGEEJZELFVLZ-BMIGLBTASA-N	403.551	-0.005	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N1CC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1783926520	HBKZMCFDZAJKNM-LFQSBUTJSA-N	424.498	-0.096	30	20	HBED	
C[C@@H](C(=O)N1CC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2)n1cnnn1	1784594806	KEQZUICTORDQIY-KBXCAEBGSA-N	404.475	-0.654	30	20	HBED	
O=C(C#Cc1ccccc1)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CC(=O)NC3=O)C[C@@H]21	1786558198	NAVKGNXGSSBTPO-BZSNNMDCSA-N	424.457	-0.430	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc4n(n3)CCCO4)[C@H]2C1	1788351808	MOBNYGAYMONUCX-YDHLFZDLSA-N	402.407	-0.653	30	20	HBED	
Cc1cn(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C(C)(C)C#N)c(=O)nc1O	1792636153	WUKIYSOCOFNPCY-AGGWBTHJSA-N	403.439	-0.603	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nn[nH]c1C(F)(F)F)C2	1800778024	RYFKGTVICKZSTB-AKZRSSKFSA-N	401.301	-0.885	30	20	HBED	
C[C@@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1C(=O)CSC1=S)C2	1800989095	CJSDRUQDSFAUBV-ORXSELOVSA-N	403.551	-0.245	30	20	HBED	
O=C(O)C#CC(=O)Nc1cc([C@@H]2CCCCN2C(=O)CCN2C(=O)C=CC2=O)[nH]n1	1822196597	CEJBJGCODFTHCD-ZDUSSCGKSA-N	413.390	-0.195	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1	1829773390	IHRCFFVEDPXCIL-DYSQQHGWSA-N	419.478	-0.806	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCC(=O)NCCC)C2)C1	1831387358	GGRNTKPGKIECAH-DYESRHJHSA-N	423.510	-0.213	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CNC(=O)O3)C2)C1	1831404678	SHCZYWNHWSTCSX-KXBFYZLASA-N	411.455	-0.466	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cccnc3C(N)=O)CCO2)C1	1833316013	MORDYJVYSSXOLG-SGTLLEGYSA-N	408.480	-0.431	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)CS(C)(=O)=O)CCO2)C1	1835256525	ICLCPXRXUUZOOB-KSSFIOAISA-N	418.512	-0.940	30	20	HBED	
Cc1ccccc1NCC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1835866688	KJUKVDZQBHRLJW-NRFANRHFSA-N	415.446	-0.049	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1nc3ccccc3o1)CCO2	1839503053	IEGHNHBGIJLGTO-HXUWFJFHSA-N	413.386	-0.014	30	20	HBED	
CC(=O)N/C(C)=C/C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1839647419	CVLOCDINYBGXOW-CDXDBMBRSA-N	415.450	-0.004	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccncc3=O)C2)C1	1839846146	KFQGSZXJMHBQME-JXFKEZNVSA-N	404.467	-0.088	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccnc3C(N)=O)C2)C1	1840157801	BAIYFTPVXYLTJO-XIKOKIGWSA-N	408.480	-0.431	30	20	HBED	
C[C@H](CNC(=O)C(=O)Nc1ccn(-c2ccc(Cl)cc2C#N)n1)S(N)(=O)=O	442343086	AXNXMUCQZNEDCC-SECBINFHSA-N	410.843	0.129	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2ccc(S(=O)(=O)N(C)C)cc2)c1=O	497750462	GWROYUBBLVIKSP-UHFFFAOYSA-N	406.464	-0.158	30	20	HBED	
C=CCCOCCNC(=O)C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1	550897232	LLRXSTVAAFXKFY-UHFFFAOYSA-N	402.451	-0.416	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccccc2-n2ccnc2)CC1	551624479	SYPSDCDAUDVTKF-UHFFFAOYSA-N	410.478	-0.065	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)N[C@@H]2CCCN(Cc3nccn3C)C2=O)C1=O	572675986	HEVGWGBIOAKIBE-HUUCEWRRSA-N	416.482	-0.727	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)Nc2ccc(C(=O)N(C)C)cc2)C1=O	726042281	GTHOXQGCFHSPMG-UHFFFAOYSA-N	416.390	-0.153	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCC[C@H](CNC(=O)C(C)C)C2)c1=O	726183099	RLVWQWBAPWSFQK-MRXNPFEDSA-N	405.499	-0.015	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)CC1	728573824	WGDITCIASYREGE-SFHVURJKSA-N	424.567	-0.688	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CNC(=O)c2ccc(Br)o2)CC1	728608618	KSDBVMDCCQFUBM-UHFFFAOYSA-N	411.256	-0.335	30	20	HBED	
NC(=O)[C@@H]1CC(C(=O)NCCN/C(O)=C2/N=CC=CC2=O)=NN1c1ccc(F)cc1	731862720	KOPVUXKLZFMGOG-DNQHLSNTSA-N	414.397	-0.112	30	20	HBED	
CCn1c(=O)n(CC(=O)[C@@H](C#N)C(=O)N2CCS(=O)(=O)CC2)c2ccccc21	732907880	FNXJELNMZVDPHQ-CYBMUJFWSA-N	404.448	-0.211	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(CCn3cncn3)CC2)cc1	740739154	XDIAHHIHWXGZPK-UHFFFAOYSA-N	402.480	-0.352	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)N2CCO[C@H](c3cccc(C#N)c3)C2)n(C)c1=O	762314060	ZROOVBPFIMAPTL-HNNXBMFYSA-N	408.418	-0.095	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)NCCn2ncnn2)c1	774434588	BHZTXWJMONQTGQ-STZFKDTASA-N	420.455	-0.759	30	20	HBED	
C[C@@H](CC(=O)NS(=O)(=O)c1cnnn1C)/N=C1/NS(=O)(=O)c2ccccc21	781740766	AZYIYNVIBOJRSI-VIFPVBQESA-N	412.453	-0.863	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1	787777131	XZBALBHSYGZWBL-HNNXBMFYSA-N	400.439	-0.669	30	20	HBED	
C#CCC[C@H](O)CNC(=O)C(=O)N1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21	799286638	ILJJXGXBTAAXFF-MAUKXSAKSA-N	415.446	-0.470	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N(C)CC(=O)NCCC)cc1	811833066	KSUDBVBXYFEKOK-UHFFFAOYSA-N	409.464	-0.261	30	20	HBED	
N#CCC1(O)CN(CC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)C1	1307711357	TXSZORCJDXAYTK-UHFFFAOYSA-N	414.434	-0.242	30	20	HBED	
O=C1NC[C@@H](C(=O)N2CCO[C@]3(CCN(C(=O)/C=N/O[C@@H]4CCCCO4)C3)C2)O1	1779100367	VHNMHQJXZLFFNG-WCTJLGJZSA-N	410.427	-0.546	30	20	HBED	
CC(=O)NCCC(=O)N1CC[C@]2(CN(C(=O)/C=N/O[C@H]3CCCCO3)CCO2)C1	1783188238	BWLYKULESVXVTE-FLLPAOQRSA-N	410.471	-0.129	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)C1CCC3(CC1)OCCO3)CCO2	1783565347	LTQCCVWZPFBHSI-LJQANCHMSA-N	406.435	-0.162	30	20	HBED	
O=C(C[C@H]1NC(=O)NC1=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#Cc3ccccc3)C[C@@H]21	1785153073	FDIWNCSEPKMTGW-FJIDUMEYSA-N	424.457	-0.384	30	20	HBED	
CN1N=C(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C/N=C/c2ccco2)CCC1=O	1797837082	NRJJJSRASAAXJQ-CLTKJPJQSA-N	415.450	-0.104	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(CO)on1)C2	1799304415	NKULJZMFVHBKHV-FVCICTRLSA-N	407.423	-0.121	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](CC(=O)OC)NC(=O)OC(C)(C)C)C2	1800454942	SNDBRFURLGKXCH-LOUJCGABSA-N	423.466	-0.334	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1CCN(C(=O)CNC(N)=O)[C@H]1c1cccnc1	1802497817	KSEWNVDABWJVJR-OHLRXGENSA-N	414.466	-0.386	30	20	HBED	
C#CC(=O)N1CCN(C(=O)OCc2ccccc2)[C@]2(CCN(C(=O)[C@@H](N)CN)C2)C1	1829263298	SJJMQPFPVOOVSN-LAUBAEHRSA-N	413.478	-0.642	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3cncnc3)C2)C1	1831394066	VLQHFPMCCUTRQB-LAUBAEHRSA-N	416.478	-0.096	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CSC(=N)N)C2)C1	1831425130	QTUPSNGTFCYEIQ-GUYCJALGSA-N	400.501	-0.339	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCN3C(=O)C=CC3=O)CCO2)C1	1832024496	HGXRCEGBYUSTBQ-HRAATJIYSA-N	419.478	-0.030	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCOC[C@@]3(CN(C(=O)CNC(=N)N)CCO3)C2)cc1	1835565984	CGOGLCCJLWCHFM-FQEVSTJZSA-N	414.466	-0.960	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCOC[C@]2(C1)CN(C(=O)c1nc[nH]n1)CCO2	1836352221	QZEZGAZCXGXECC-POKCZJJJSA-N	402.411	-0.413	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccn3cncc3c1)CCO2	1837082410	POOBUVCNHCCICL-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
C[C@H](S)C(=O)N1CCC(OC2CCN(C(=O)CC[C@H](N)C(N)=O)CC2)CC1	1837883135	FFXUUNAAOZFRBI-WFASDCNBSA-N	400.545	-0.104	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(CO)on3)CCO2)C1	1838799169	PGSCEYNVDYVVCH-LIRRHRJNSA-N	407.423	-0.725	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CNC(=O)C3)C2)C1	1839228027	QNMHGIGPUYPDJP-CLCXKQKWSA-N	410.471	-0.620	30	20	HBED	
Cc1cnn([C@H](C)C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1	1840407492	KDUOGUGNPCSQEO-DNVCBOLYSA-N	404.423	-0.703	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCCC12CN(C(=O)c1cc(=O)n3[nH]cnc3n1)C2	1845187952	OOCHFTYEGKGALQ-UHFFFAOYSA-N	414.422	-0.256	30	20	HBED	
CC(=O)NCCN([C@H](C)C(=O)OC(C)(C)C)S(=O)(=O)N1CCO[C@@H](C#N)C1	409511013	CUNYLWFUHHILEC-OCCSQVGLSA-N	404.489	-0.376	30	20	HBED	
C=CCn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1	508473240	NSJMTNSZOTVWPF-UHFFFAOYSA-N	417.514	-0.319	30	20	HBED	
Cc1c(NC(=O)C(=O)NCC(=O)NCC#N)cccc1S(=O)(=O)NC(C)(C)C	508996325	IWIWUKOPSMPYLZ-UHFFFAOYSA-N	409.468	-0.234	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H]2CCN(Cc3ccccc3)C[C@H]2CO)C1=O	535631360	LNOAZLGWXJEQKP-DLBZAZTESA-N	414.462	-0.038	30	20	HBED	
C[C@@H](CNC(=O)C(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2F)C1)S(N)(=O)=O	543815150	YVXGVHHAPGMGSL-WCQYABFASA-N	411.459	-0.424	30	20	HBED	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCC(=O)NCC#N)o1	561389337	ZKHVZNDOTJHFKI-LLVKDONJSA-N	412.424	-0.635	30	20	HBED	
N#Cc1cncc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(N)=O)c1	570367300	PMMWBBFWEQUISI-MRXNPFEDSA-N	401.448	-0.166	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NCCOc2ccc(S(C)(=O)=O)cc2)C1=O	582258798	JSEDLJFYLNYPMU-INIZCTEOSA-N	423.491	-0.170	30	20	HBED	
COc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)NCCn2cnc(C#N)n2)cc1	588019926	UJOOOBHJZRPMGT-DOMZBBRYSA-N	420.451	-0.901	30	20	HBED	
COCCN(Cc1ccc(C#N)cc1)C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	603520887	MVEMNUXSWCGLHN-UHFFFAOYSA-N	410.434	-0.019	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2sccc2C)c(=O)n1CC(N)=O	608911789	PUCDCTLWMQJALS-UHFFFAOYSA-N	406.489	-0.969	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2ccc(S(=O)(=O)NCC)cc2)CC1	729257417	CJPSSDYERPKAMS-UHFFFAOYSA-N	406.508	-0.118	30	20	HBED	
CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CCN(CC(N)=O)CC1	729344917	JPUHMLXHDWTEQC-HNNXBMFYSA-N	421.523	-0.231	30	20	HBED	
C#CCOCCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1	755879135	DRHJHDMRFMXJCP-UHFFFAOYSA-N	407.448	-0.110	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)NCCCN2CCCC2=O)c1	769748423	CISOWQWBUPWIOC-UHFFFAOYSA-N	422.463	-0.492	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC)CC1	776648556	QIRYCVJPCJCMRY-INIZCTEOSA-N	424.498	-0.274	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)O[C@H](C)C(=O)NC1(C#N)CCC1	787741557	GPTWHPAVACODGU-NWDGAFQWSA-N	422.463	-0.054	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)C(=O)Nc1ccc(F)c(S(=O)(=O)NC)c1	806967618	OUEPRJLZMFMDRA-UHFFFAOYSA-N	407.445	-0.611	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)N2CCC(C(N)=O)CC2)c1	927577026	YABHUEBNJJCZQE-ZDUSSCGKSA-N	421.475	-0.133	30	20	HBED	
NC(=NOCC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccc(CN2CCOCC2)cc1	1321333720	AWHJQPDXNMMBHD-MRXNPFEDSA-N	410.496	-0.541	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1Cc1nnc2n1CCC2	1510190451	JULZKEOQJHEYAC-BDJLRTHQSA-N	423.478	-0.084	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1779105571	FFISNDQMFXARIG-QOXPWXBFSA-N	410.471	-0.130	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CC[C@]3(CN(C(=O)Cn4cnnn4)CCO3)C2)c1	1780168250	FRLDHUAUPQNFNO-IBGZPJMESA-N	411.422	-0.303	30	20	HBED	
COC(=O)NCC(=O)N1CC[C@@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1	1784259266	BPIHDLHHBPIEKN-FQEVSTJZSA-N	407.467	-0.129	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)S)[C@H]2C1	1791262319	ZFOUGAUUMVKGCB-OLFNHAQQSA-N	416.496	-0.221	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc3ncccn3n1)C2	1792489313	PZCJYPOVLAPQPJ-CXMDPZGFSA-N	424.461	-0.209	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@@H](C)NC=O)c1	1799288723	HBWBSENJJHKUOV-GMLZMKKNSA-N	400.435	-0.095	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(=O)ccn3C)C2)C1	1831397816	XIBPSILDWKKKEW-KKSFZXQISA-N	417.462	-0.506	30	20	HBED	
Cn1nncc1C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3ccc(C#N)cc3)C2)C1	1833223542	YLMHHPXITUWXJV-NRFANRHFSA-N	424.461	-0.001	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CCN3CCN(C)CC3)CCO2)C1	1835405472	ZYXASNNFZYOAIH-VQIMIIECSA-N	414.572	-0.601	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc4cccnn4c3)C2)C1	1840044819	ZJQWYISKZRKQIG-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
O=C(CNCP(=O)(O)O)N1CC2(CCCN2C(=O)/C=N/N2CCCCC2)C1	1844258789	UPUURTZSIFWHMD-VCHYOVAHSA-N	401.404	-0.614	30	20	HBED	
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C	437044603	XOYMFZJGJPVGBR-FZMZJTMJSA-N	401.423	-0.332	30	20	HBED	
CSc1nc(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[nH]1	470440496	IHCNBVMVTKEZSC-UHFFFAOYSA-N	422.492	-0.302	30	20	HBED	
N#C[C@H]1CN(C(=O)C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)CCO1	518517310	PUOKVZIPTAADIP-INIZCTEOSA-N	401.423	-0.353	30	20	HBED	
Cn1cc(NC(=O)C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cn1	531638877	KOPDVGDFESZGFU-UHFFFAOYSA-N	402.436	-0.237	30	20	HBED	
Cn1cc(S(=O)(=O)NCc2ncc(-c3cccc(C#N)c3)[nH]2)c(=O)n(C)c1=O	537162704	SKIWNYFEUVIDLZ-UHFFFAOYSA-N	400.420	-0.176	30	20	HBED	
CCS(=O)(=O)N(C)CCCNC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1	556269977	VIISWMRTVHXWRI-UHFFFAOYSA-N	422.511	-0.610	30	20	HBED	
CCN1C(=O)[C@@H]2CN(C(=O)[C@@H](C)NS(=O)(=O)c3cccc(C#N)c3)CCN2C1=O	610811551	UQOJXGPBFHCOER-DOMZBBRYSA-N	419.463	-0.280	30	20	HBED	
CCCNC(=O)CN(C)C(=O)COC(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1	767679641	JAQAWQIGFGEXRF-CYBMUJFWSA-N	424.479	-0.247	30	20	HBED	
CCOC(=O)CON=C(C(=O)N[C@@H]1CCC[C@H]1CNS(C)(=O)=O)c1cc[nH]n1	800665704	MEMKYMVIJROKHL-NWDGAFQWSA-N	415.472	-0.472	30	20	HBED	
CNS(=O)(=O)c1cc(NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)ccc1O	807384669	PVNFGYIETUZDKJ-UHFFFAOYSA-N	424.460	-0.023	30	20	HBED	
COc1ccc(CNC(=O)[C@@H](C#N)C(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1	917035096	BONFROUGTKQFFS-AWEZNQCLSA-N	424.417	-0.532	30	20	HBED	
Cn1cc(-c2nnc(N3CCO[C@@H](C#N)C3)n2C[C@H]2CCCN2S(C)(=O)=O)cn1	1298818748	NGRXREVZQNGQJP-CABCVRRESA-N	420.499	-0.169	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1CC(C)(C)O	1741940585	LPLOCKJIYAVLQC-OCCSQVGLSA-N	411.532	-0.164	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1CC[C@@]2(CN(C(=O)CN(CCO)CCO)CCO2)C1	1778886617	RTFHAJHCKGYRRF-WIYYLYMNSA-N	409.527	-0.129	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1779105573	FFISNDQMFXARIG-YWLLBTAJSA-N	410.471	-0.130	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CCNC(=O)C3)C[C@@H]21	1783533070	NKEPPNNLLVQQMQ-NXMBUKJKSA-N	418.494	-0.649	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1ccccc1-n1nccn1)CCO2	1783563362	PGUSOBZSXJIWQO-FQEVSTJZSA-N	409.402	-0.201	30	20	HBED	
CCOC(=O)N1CCC(C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)CC1	1783568330	UHWPSVSTDWFXLN-HXUWFJFHSA-N	421.450	-0.227	30	20	HBED	
CC(C)(C)OC(=O)NC1(C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)CC1	1783568929	MTMORBKKOMONJU-LJQANCHMSA-N	421.450	-0.038	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnc(N)s1)C2	1792488746	QDOAGEVGTQTNPM-OAILTHCBSA-N	405.480	-0.213	30	20	HBED	
C=CCO[C@H](C)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1cc(=O)n3[nH]nnc3n1)C2	1793581849	OZQYPJRIYZDSJU-FVCCEPFGSA-N	401.427	-0.345	30	20	HBED	
CC(=O)N(C)CCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1793746903	QDBWVNXAMVZLKM-VLJRAPOPSA-N	424.498	-0.027	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc2nc(CO)[nH]c2c1	1796871834	JKNINEQLDHZZRG-DBWKPXFBSA-N	412.402	-0.654	30	20	HBED	
C=C(C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCN(C)CC1)C(F)(F)F	1797238152	FFRKPPGKAXCFEM-MIFYACCESA-N	404.433	-0.058	30	20	HBED	
Cc1nc2sccn2c1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1797546088	IFAIVHYXENFYFW-JJLQDPRZSA-N	402.432	-0.005	30	20	HBED	
C=C(C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](COC)NC(C)=O)C(F)(F)F	1797969795	CWJDNGWQRDFFIV-XJFOESAGSA-N	407.389	-0.154	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@H](CNC(=O)[C@@H](N)CN)[C@@H]1c1cccnc1	1808266649	AAFWWEQFOBKORR-BQFCYCMXSA-N	403.483	-0.117	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](O)C(C)C)CCO2	1830860740	VEFSMFLMXSQWCM-YZKSSJSGSA-N	409.483	-0.682	30	20	HBED	
COc1nccnc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1833505632	IWIQXKSGNAANCK-IBGZPJMESA-N	401.423	-0.141	30	20	HBED	
CN[C@@H](CC(=O)N1CCC(N2CCC(NC(=O)C3(C#N)CC3)CC2)CC1)C(=O)O	1834599907	ZXFHSHVYDITTEJ-INIZCTEOSA-N	405.499	-0.076	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnnn3C)C2)C1	1839174250	OWKKBUYLOOWMNU-IBGZPJMESA-N	421.454	-0.606	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)CCc3cccc(O)c3)C2)C1	1840044278	SRPQJHRRAHPTJE-NRFANRHFSA-N	416.430	-0.131	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)n3ncc(C#N)c3N)cc2)CC1	109146660	KUEDXNIEOPCHQI-UHFFFAOYSA-N	402.436	-0.122	30	20	HBED	
CCNC(=O)CN1CCCN(C(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	480300913	LNTTWVHBCSPHCX-OAHLLOKOSA-N	421.523	-0.105	30	20	HBED	
N#Cc1ccc(NC(=O)C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1	518138610	CSLMENZUDLHXKG-UHFFFAOYSA-N	407.452	-0.782	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN[C@H](C(=O)N3CCOCC3)C(C)C)CC2)o1	538260234	YJMYZAGEGSMUTA-SFHVURJKSA-N	418.498	-0.024	30	20	HBED	
CCS(=O)(=O)NCCNC(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2F)n1	542105772	MBOXVCBLPFNWHX-UHFFFAOYSA-N	408.415	-0.123	30	20	HBED	
COCCN1CCC[C@H]1CNC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1	552937784	OUGWOBLRFZIHKA-KRWDZBQOSA-N	400.483	-0.171	30	20	HBED	
CCS(=O)(=O)N1CCC(NC(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	558334614	ZLYUNOPIXQNHLJ-UHFFFAOYSA-N	414.509	-0.233	30	20	HBED	
CC[C@@H](C(=O)OC)N1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	579181271	ZIPBTQXHPYWZTK-INIZCTEOSA-N	408.480	-0.068	30	20	HBED	
CN(C)CCOCCNC(=O)C(=O)N[C@H]1CCCN(c2ccc(C#N)cc2)C1=O	583283534	SMQNURONCOIWNV-KRWDZBQOSA-N	401.467	-0.136	30	20	HBED	
N#Cc1ccc(N2CCC(NC(=O)N3CCN(C(=O)Cn4cnnn4)CC3)CC2)nc1	609001150	PHIQUOODBLJXHB-UHFFFAOYSA-N	424.469	-0.537	30	20	HBED	
C[C@H](CC(=O)NS(=O)(=O)c1ccnn1C)/N=C1/NS(=O)(=O)c2ccccc21	765664032	YCZNGXMBPOLNNN-SNVBAGLBSA-N	411.465	-0.258	30	20	HBED	
CC(=O)N1CCN(C(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	853721341	CSZLIEKUXDBQED-CYBMUJFWSA-N	422.463	-0.541	30	20	HBED	
N#Cc1ccc(N2C[C@H](C(=O)NCCS(=O)(=O)N3CCOCC3)CC2=O)cc1	1115926565	YPWVCELUBQKGNN-OAHLLOKOSA-N	406.464	-0.311	30	20	HBED	
CNC(=S)NCCC(=O)N1CC[C@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1779039593	LKFIEQGWHGWJJG-SFHVURJKSA-N	404.496	-0.186	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@H](C)S)C1	1782181922	BPCHPSBLWBXLML-GMIGKAJZSA-N	403.501	-0.117	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1C(=O)CNC1=O	1793762227	ZRRXSQZAZXACHG-KRXQYRFLSA-N	404.467	-0.104	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831216275	IRPBIZHMNYRBMB-FOIQADDNSA-N	406.483	-0.436	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCC#N)C2)C1	1831324316	NUCYPQJODUXTIZ-PBHICJAKSA-N	416.500	-0.926	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCn3ccnn3)C2)C1	1831402640	NLFOFMBQIRNCBW-QFBILLFUSA-N	405.455	-0.837	30	20	HBED	
CN[C@H](CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](S)C(C)C)CCO2)C(=O)O	1831486690	DPPNVEVWTUQNRJ-DDUZABMNSA-N	417.528	-0.540	30	20	HBED	
CC(C)(C#N)C(=O)NC1CCN(C2CCN(C(=O)[C@@H](O)N3CCOCC3)CC2)CC1	1833149455	KYSGQAVNBNZSLN-LJQANCHMSA-N	421.542	-0.242	30	20	HBED	
Cc1nn[nH]c1C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837441765	DQLUZKGBDGOTSW-YBCYLVPRSA-N	419.486	-0.345	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(CN(C(=O)c4cc(CO)on4)CCO3)C2)c1	1838805339	LVRQARABUNDMNW-LJQANCHMSA-N	415.406	-0.250	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](O)Cc1ccccc1)CCO2	1839960900	SNYYSYFJGGXCLE-LAUBAEHRSA-N	416.430	-0.866	30	20	HBED	
CC(=O)N[C@@H](C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)C(C)(C)C	1840039705	DZRUNSRQQDBXLO-PXNSSMCTSA-N	423.466	-0.918	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)NC(=O)NCC)C2)C1	1840168485	LDBIVDYROFXSGJ-OXJNMPFZSA-N	408.499	-0.046	30	20	HBED	
CC(C)NS(=O)(=O)NCCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1	430445196	ITMDBAWGAREXPJ-GFCCVEGCSA-N	417.513	-0.826	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CC(=O)N(C3CC3)C2)CC1	447924336	VVCAOZJWZCRVNI-UHFFFAOYSA-N	417.491	-0.345	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCCN1CCC[C@@H]1C(N)=O	481756941	OHCQLHUNNMSNMD-CZUORRHYSA-N	407.496	-0.319	30	20	HBED	
C=CCN1CC[C@@H](N(C)CC(=O)N2CCN(c3ncnc4c3cnn4C)CC2)C1=O	500002977	UKHNCXQPPHEOFK-MRXNPFEDSA-N	412.498	-0.269	30	20	HBED	
CN(C)C(=O)Cn1cc(C(=O)[C@H](C#N)c2nc(N)nc(=Nc3ccccc3)[nH]2)nn1	506998354	AUVQQNRXRDUYCC-LBPRGKRZSA-N	406.410	-0.211	30	20	HBED	
N#Cc1cc(C(=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)ccc1F	512723185	PPOJWTDEAVMPRD-OAHLLOKOSA-N	408.455	-0.242	30	20	HBED	
CC(C)CN1CCO[C@H](CNC(=O)C(=O)N(C)CCCc2[nH]nc(N)c2C#N)C1	559442301	SBQZKSQYIKZJPD-CQSZACIVSA-N	405.503	-0.272	30	20	HBED	
CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)N2CC(C#N)C2)c(O)nc1=O	590484595	LFFYTBFPJARIRY-UHFFFAOYSA-N	406.443	-0.317	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)NC2CCN(C3CCN(C)CC3)CC2)C1=O	671950615	SPLLAULQWXCZQI-GOSISDBHSA-N	405.543	-0.094	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)Nc2cc(-n3nnnc3C)ccc2F)CC1	760835283	NYVAYQDUPUJJBT-UHFFFAOYSA-N	414.445	-0.585	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(C(=O)c3ccccc3OCC#N)CC2)CC1	919813945	ULLWEMPAXJIOHV-UHFFFAOYSA-N	407.496	-0.161	30	20	HBED	
CS(=O)(=O)N1CCC[C@@H]1Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCO[C@@H](C#N)C1	1620169433	QQXDFSFMCSKDJQ-RDBSUJKOSA-N	423.499	-0.618	30	20	HBED	
Cc1cc(C(N)=O)cc(C)c1C(=O)N1CC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1779011593	PPGJZBYJPYAKFM-OAQYLSRUSA-N	413.430	-0.066	30	20	HBED	
CN(CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C(C)(C)C#N)C2)C(=O)C(=O)O	1781538087	XQOCOTWPPSIOBU-BFUOFWGJSA-N	408.455	-0.407	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](Cc3cnc[nH]3)NC(C)=O)C2)C1	1784374334	RRMYHKILFJCKDA-XLIONFOSSA-N	401.467	-0.300	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CN4C(=O)C=CC4=O)C[C@@H]32)c1	1789347038	GVZBKSOBCJALRS-DZKIICNBSA-N	411.418	-0.595	30	20	HBED	
COc1ccc([C@@H](O)C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)cc1	1791072758	AKXWTTVAGWCWNM-JWWIWJDOSA-N	416.430	-0.204	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)NC(=O)CCC)C2	1792489907	BAWFESBENUPJRP-YQVMXACGSA-N	420.510	-0.261	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCN(C(C)=O)CC1	1797303260	VWVIGLVPMZJHIW-PHXBYCTMSA-N	422.526	-0.669	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1n[nH]c2c(F)cccc12	1797493356	QLPXPHWVCZICPI-CULMDFNYSA-N	400.366	-0.007	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNCP(=O)(O)O)C2	1799393099	AKFYUOYWPDRQDN-XPCVCDNBSA-N	420.403	-0.898	30	20	HBED	
COC(=O)c1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)s1	1800778795	RBBJLAMKJXRZPC-KSPBDQMDSA-N	420.443	-0.245	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnco3)C2)C1	1829763062	ZMHZQSDAAAYZQY-ZRHASKPBSA-N	404.423	-0.397	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCOC3)C2)C1	1829773449	JWLPJKCTVKMMQD-WVYCKABHSA-N	407.467	-0.662	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(CO)o3)C2)C1	1831395965	DJXOBTCXMWSMOV-YWZLYKJASA-N	406.435	-0.120	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1839176636	ZMNFEUVQYQEYPQ-LJQANCHMSA-N	408.407	-0.960	30	20	HBED	
N#CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cn1cccc([N+](=O)[O-])c1=O)CCO2	1839717374	JUBYFDUPYQTMQY-GOSISDBHSA-N	419.394	-0.873	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3nccnc3C(N)=O)C2)C1	1839843137	RIFBLRAUSAUOOX-XOBRGWDASA-N	417.466	-0.142	30	20	HBED	
CC(C)N[C@@H](C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)C(C)C	1840041950	RFAJATGGTQARQO-UYAOXDASSA-N	409.483	-0.447	30	20	HBED	
NS(=O)(=O)N1CCN(CC(=O)NCC#Cc2cccc(C(F)(F)F)c2)CC1	42634612	GBGOHNPZAVHZQE-UHFFFAOYSA-N	404.414	-0.006	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)N1CCC[C@H](S(N)(=O)=O)C1	437348566	WAYALQKHIVVRJI-ZDUSSCGKSA-N	410.452	-0.199	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](N3C(=O)[C@H]4CS(=O)(=O)CCN4C3=O)C2=O)cc1	484470494	GCGFMDDDKPRTQM-LSDHHAIUSA-N	402.432	-0.280	30	20	HBED	
CNS(=O)(=O)[C@H]1CCCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1	570764098	GKWPOMLHUSSJHN-AWEZNQCLSA-N	400.482	-0.623	30	20	HBED	
N#CCNC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1	588078836	IIEAFARBXWNBTC-YPMHNXCESA-N	400.844	-0.780	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	748120298	BDDAKMYSQOQDMN-ZDUSSCGKSA-N	422.463	-0.541	30	20	HBED	
C#CCN1CCC(C(=O)NCC(CNC(=O)C2CCN(CC#C)CC2)OC)CC1	752772135	LHRXUJDIWNEAPV-UHFFFAOYSA-N	402.539	-0.076	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1)c1cc[nH]n1	770813273	HDCWAMAFYMCWSN-AWEZNQCLSA-N	407.427	-0.457	30	20	HBED	
CS(=O)(=O)CCNC(=O)C(=O)N1CCN(c2c(C#N)cnc3ccccc23)CC1	788394068	SPJYMEXLKUDEBX-UHFFFAOYSA-N	415.475	-0.084	30	20	HBED	
COC(=O)[C@@H](Cn1ccnc1)NC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	807281451	VPURDTDDSXZYCX-CYBMUJFWSA-N	405.436	-0.330	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)[C@@H]2CS(=O)(=O)C[C@@H]21	1108478285	MNUHBVHRGQXTAE-BCHHIPDFSA-N	409.508	-0.978	30	20	HBED	
CNC(=O)N1CCN(c2nnc(-c3ccc(C#N)cc3)n2Cc2nnn(C)n2)CC1	1618828163	ZAACXZQYHVJZOM-UHFFFAOYSA-N	407.442	-0.150	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(O)no3)C[C@@H]21	1783531154	FGXFVVYCAYQLGG-BVZLNYOGSA-N	404.423	-0.168	30	20	HBED	
C[C@H](C(=O)N1CC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1)n1cnnn1	1784597429	BQMQGYDGDPTLRF-OYABHWKLSA-N	404.475	-0.464	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@]2(CN(C(=O)CNC(N)=O)CCO2)C1	1785380620	JWGVTISJVVJEAZ-LJQANCHMSA-N	401.423	-0.565	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](CCO)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CC#N)C2	1793085321	DNAQWTZVGICLAN-HLPPOEQASA-N	410.471	-0.235	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)S	1800989238	GUKDQRYTOUKJOX-MIGXYKPQSA-N	409.512	-0.635	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](O)[C@H](C)CC)CCO2	1831499881	VQLIXZUHDXKPPZ-VXHDRTHRSA-N	423.510	-0.292	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCc3cn[nH]c3)CCO2)C1	1832934360	FKQZWVRTMGALDF-OXQOHEQNSA-N	404.467	-0.163	30	20	HBED	
O=C1CC[C@H](C(=O)N2CCO[C@]3(COCCN(C(=O)C#Cc4ccccc4)C3)C2)N1	1835304826	CZBSWDSFIICANX-GCJKJVERSA-N	411.458	-0.227	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnccn3)C2)C1	1835672749	LLKFWNWAIBNYMT-FQEVSTJZSA-N	416.482	-0.172	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(OC2CCN(C(=O)c3ccnnc3O)CC2)CC1	1838515783	GPFFWNLPCPHWBX-UHFFFAOYSA-N	402.407	-0.118	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3[nH]nc4ccncc34)C2)C1	1840041913	OXJGTZXLJLXEIC-IBGZPJMESA-N	413.390	-0.884	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CCN3C(=O)C=CC3=O)C2)C1	1840157882	DCAOUWSEVFPDCG-ACJLOTCBSA-N	411.480	-0.924	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)CC3(C#N)CC3)CC2)C[C@H](C)O1	463348992	OXXRLURNUGUKSE-KBPBESRZSA-N	406.530	-0.408	30	20	HBED	
N#Cc1ccc(Cn2cnc(NC(=O)C(=O)N3CCC[C@@]4(CNC(=O)C4)C3)n2)cc1	467971983	WMIYIVQEKGGCFQ-HXUWFJFHSA-N	407.434	0.265	30	20	HBED	
N#Cc1ccc(S(=O)(=O)CCN2C(=O)N[C@@H](CC(=O)N3CCOCC3)C2=O)cc1	480314193	LMTTVHAACCAOMX-HNNXBMFYSA-N	420.447	-0.499	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)cc1F	489113841	HQASXPWYTHNPKT-UHFFFAOYSA-N	408.411	-0.321	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2cc(F)ccc2C)c(=O)n1CC(N)=O	540869620	AJZFBZCQFVSKLS-UHFFFAOYSA-N	418.450	-0.892	30	20	HBED	
C=CCNc1nnc(S(=O)(=O)[C@@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)s1	559193050	DUOABDHSARHSKM-UWVGGRQHSA-N	408.527	-0.056	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@H](C)CO[C@H]3CCOC3)CC2)c1C#N	570360471	SRJQDYPGYNJMSA-HIFRSBDPSA-N	404.471	-0.441	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccnn2CCCOC)c(=O)n1CC	577233767	ANVIMUFYLGERCZ-UHFFFAOYSA-N	401.492	-0.032	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)C(=O)N3CCC[C@]4(CNC(=O)C4)C3)C2=O)cc1	580455348	CJGHXVVJYKJYKL-JTSKRJEESA-N	423.473	-0.096	30	20	HBED	
COc1ccc(CN2CC[C@H](NS(=O)(=O)N3CCO[C@@H](C#N)C3)C2=O)c(OC)c1	582503457	NDWDBHYYCPRVGS-HOTGVXAUSA-N	424.479	-0.137	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)N2C[C@@H](O)C[C@@H](O)C2)cc1	752122797	ZCTLVHZVFWIWKO-NQQMQEKISA-N	424.479	-0.608	30	20	HBED	
O=C(CCNC(=O)C/N=C1/NS(=O)(=O)c2ccccc21)NCc1ccccn1	773961719	ZGFQGRUVKNDUCE-UHFFFAOYSA-N	401.448	-0.057	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(C3(C(=O)OC)CC3)cc2)CC1	776304727	YCNLYNCAHYFLAA-UHFFFAOYSA-N	419.503	-0.053	30	20	HBED	
C[C@@]1(NCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CCOC1=O	810096290	JTNTVQCKQTUABT-GOSISDBHSA-N	406.464	-0.314	30	20	HBED	
CCOC(=O)c1cn(CCNC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)cn1	819579722	HPLZAHHSDDQKRU-UHFFFAOYSA-N	405.436	-0.085	30	20	HBED	
NC(=O)CNC(=O)c1cccc(NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)c1	915200546	FLKQNLNOWLMTOH-UHFFFAOYSA-N	415.431	-0.421	30	20	HBED	
CCCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2c(C)nn(C)c2C)c1=O	917354994	IRZGNNQUZDTQTC-UHFFFAOYSA-N	403.508	-0.064	30	20	HBED	
CS(=O)(=O)N1CCC(NC(=O)CN2CCN(c3cnccc3C#N)CC2)CC1	1473511210	NSSQGECECJJOIB-UHFFFAOYSA-N	406.512	-0.385	30	20	HBED	
CNC(=O)[C@@H]1CN(c2nnc(-c3cccc(C#N)c3)n2Cc2nncn2C)CCO1	1517538949	SBNKTBBGMMZIJC-HNNXBMFYSA-N	407.438	-0.055	30	20	HBED	
N#Cc1cn(CC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(=O)nc1O	1540401827	IXYMUFVIKRGVGC-UHFFFAOYSA-N	414.397	-0.257	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1CC1(O)CCOCC1	1723936017	VKXNFJWFZMESHB-DOMZBBRYSA-N	416.479	-0.128	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)c3nccnc3C(N)=O)CCO2)C1	1778971236	JPSSGDPSUNPNRC-RNODOKPDSA-N	417.466	-0.408	30	20	HBED	
COc1ccc(CC(=O)N2CCO[C@]3(CCN(C(=O)COCCO)C3)C2)c(C#N)c1	1781319797	FIVQQKOPQSUWCP-NRFANRHFSA-N	417.462	-0.052	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1ccc3c(c1)OCCO3)CCO2	1783561966	SQJGZVMONDUVFQ-FQEVSTJZSA-N	400.387	-0.011	30	20	HBED	
CC(C)[C@@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@H]3NC(=O)NC3=O)C[C@@H]21	1784533670	BTBKSKKVFNVDBC-DKBOKBLXSA-N	412.512	-0.481	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CC[C@H](N)C(N)=O)[C@H]2C1	1786890370	HTPCFOWGKRYZKD-VGWMRTNUSA-N	424.498	-0.932	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/N3CCCCC3)[C@H]2C1	1788603865	WPXYVALXIALJEM-ZINNZCSHSA-N	407.515	-0.038	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3ccc(CO)c(F)c3)[C@H]2C1	1792092804	LJTYIYZGRNHGGK-ZOBUZTSGSA-N	404.394	-0.001	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)[C@H](O)NC(=O)OCC)C2	1792565850	BVOWKSMIRAMNOV-FHVBACDESA-N	408.455	-0.453	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CC[C@@H](N)C(N)=O)c1	1795636147	QZRLYRLRRGMRHM-ZDFLXESQSA-N	417.441	-0.507	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)C[C@@H]1NC(=O)NC1=O)C2	1796042703	KQWLMSXKHYZYPR-CRWXNKLISA-N	404.471	-0.495	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCNC(=O)C1)C2	1797818647	XHLNLKSXYNYXQI-WHFOXSOYSA-N	422.482	-0.369	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@@H](NC)C(=O)O)C2	1799305120	PLIOHSQYNLLAQJ-UMPJEAMMSA-N	411.455	-0.852	30	20	HBED	
N#CC1(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)Cn2cccc([N+](=O)[O-])c2=O)CC1	1800281367	BFLCLXADTVLRPZ-YWVIFJGQSA-N	415.406	-0.350	30	20	HBED	
COc1ccccc1OCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800774326	JACRYLWSJBAFSV-VTEUUUEMSA-N	402.403	-0.248	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)CCc4nc(N)n[nH]4)C3)C2)C1	1829669218	SDZYBNUSEJAHMC-LJQANCHMSA-N	404.471	-0.258	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830057687	KLIKNVSDPKBRJY-FZKQIMNGSA-N	412.443	-0.943	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)COc3cccnc3)C2)C1	1831386926	KWBIJLKGKBJRIK-UTKZUKDTSA-N	417.462	-0.045	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cccn(C)c3=O)C2)C1	1831387667	RQCILOVFIPPEQQ-HRAATJIYSA-N	417.462	-0.506	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@@]3(CN(C(=O)C[C@H]4NC(=O)NC4=O)CCO3)C2)C1	1832684689	SULCTEPTZRMGRI-AUUYWEPGSA-N	406.439	-0.993	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cnnn1C)CCO2	1833235597	PGSUNCSIQGOKJU-LJQANCHMSA-N	421.454	-0.606	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@H]2CCC(=O)N2)CCO3)c1	1835307657	HDIKKFZNUVRETG-DYESRHJHSA-N	412.446	-0.093	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@]2(C1)CN(C(=O)CCN1CCOCC1)CCO2	1835440772	GAVGKMDELSULKX-NRFANRHFSA-N	405.495	-0.422	30	20	HBED	
C#CCCC(=O)N1CCC(N2CCC(NC(=O)[C@H](O)N3CCOCC3)CC2)CC1	1835765254	FBESLXLNLLCVBQ-NRFANRHFSA-N	406.527	-0.378	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)C4=NNC(=O)C4)CCO3)C2)cc1	1837364191	UEMHQXKAHSBFMK-HXUWFJFHSA-N	411.418	-0.496	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837445290	OHFBROHCZOCRAE-VSWNAAFFSA-N	409.487	-0.951	30	20	HBED	
CC[C@@H](O)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1	1837486548	JEJHLZUWEXZQJD-UTKZUKDTSA-N	408.495	-0.088	30	20	HBED	
CC[C@H](O)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/O[C@@H]3CCCCO3)CCO2)C1	1837525298	LUQIJXPOCUFSQC-CPYHTNDESA-N	413.471	-0.257	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@@]2(COCCN(C(=O)COCCO)C2)C1	1837566711	HVDDWEPAHWVXPZ-LKQKOTCASA-N	409.439	-0.836	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccc(CO)o3)CCO2)C1	1837964635	MZODTRQIWXUJMK-FOIQADDNSA-N	406.435	-0.120	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(OC2CCN(C(=O)COc3cccnn3)CC2)CC1	1838774197	NFBPYMKTHGAOKE-UHFFFAOYSA-N	416.434	-0.058	30	20	HBED	
COc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cn1	1840039935	KKZWVTMUJKSODK-IBGZPJMESA-N	403.391	-0.752	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3c[nH]c4nccc-4c3)C2)C1	1840042014	VJGWLGOHCGDHQA-HXUWFJFHSA-N	412.402	-0.328	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CNC(=O)C(F)(F)F)CCO2	1840204465	RKRFXKZRZBOTGR-INIZCTEOSA-N	405.373	-0.465	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCn3cncn3)CCO2)C1	1840358816	ZXCVRBNUSHKLSO-VQIMIIECSA-N	422.486	-0.075	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)CN1C(=O)CSC1=S)C2	1841056622	UOICQMVUAQQAPS-PLNGDYQASA-N	422.532	-0.092	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3cnc([N+](=O)[O-])n3)CC2)cc1	48248717	MFOIGOUBHOKNAY-UHFFFAOYSA-N	405.396	-0.409	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1	409591767	NZKRVJJBCQUHGF-ILXRZTDVSA-N	423.561	-0.706	30	20	HBED	
CC[C@@](C)(NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C(N)=O	428784052	JNPUVSWZOANRDZ-GOSISDBHSA-N	407.496	-0.365	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)C(=O)Nc1ccn(CC(F)(F)F)n1	446527033	BUKQZZXUOHEOGV-UHFFFAOYSA-N	402.377	0.458	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)CSCC(=O)N1CCOCC1	465118819	GHSPGQWDVKVCPG-CQSZACIVSA-N	404.496	-0.023	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)N=c1ccn(CCN2CCOCC2)[nH]1	542807818	BFZSCUFOUNZBEH-UHFFFAOYSA-N	401.475	-0.089	30	20	HBED	
Cc1ccsc1C=c1sc(=C(C#N)C(=O)[C@@H]2CCOC2)n(CC(N)=O)c1=O	548290080	WRDXMVXKAOPCBO-LLVKDONJSA-N	403.485	-0.126	30	20	HBED	
CC(C)NC(=O)CNS(=O)(=O)CCC(=O)N1CC[C@@H](Oc2ccc(C#N)cn2)C1	553240996	JEHADIFFBMIEEN-OAHLLOKOSA-N	423.495	-0.233	30	20	HBED	
COCCN(C)CCCNC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1	556270782	RZXLJGKUJJOCOW-UHFFFAOYSA-N	405.503	-0.667	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@H]2CCN(c3ccccc3C(N)=O)C2)C1=O	672456364	PCRNGIFAGRHZCG-YOEHRIQHSA-N	413.478	-0.274	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CCNS(=O)(=O)/C=C\c2ccccc2)CC1	728608554	HBRHAIXBYSMJPY-SXGWCWSVSA-N	418.519	-0.140	30	20	HBED	
CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	754804097	WHTBVFPQVYXNDX-VOJFVSQTSA-N	404.427	-0.580	30	20	HBED	
Cn1cc(S(=O)(=O)NN=C2CCOC[C@@H]2CN2CCCCC2)c(=O)n(C)c1=O	787161424	CBLCNTFURVEXBK-ZDUSSCGKSA-N	413.500	-0.759	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N[C@@H](C)COC)sc(=Cc2cccc(OC)n2)c1=O	790429212	OXOPXTZHYFDUSF-ZDUSSCGKSA-N	412.471	-0.399	30	20	HBED	
C#CCCS(=O)(=O)NC(=O)Cn1cc(S(=O)(=O)N(CC)CC)ccc1=O	810783618	XJLKUDISUVTAJP-UHFFFAOYSA-N	403.482	-0.652	30	20	HBED	
CN(C)CCCN(C(=O)CCN/C(O)=C1/N=CC=CC1=O)[C@H]1CCS(=O)(=O)C1	1319267966	XQALVBYHGSQCNI-DNZUHHBVSA-N	412.512	-0.130	30	20	HBED	
CN(C)C(=O)CN1[C@H]2CC[C@H]1CC(NC(=O)NCCN/C(O)=C1/N=CC=CC1=O)C2	1322873552	WRGQDJVDIVGFLL-PSEQUABUSA-N	418.498	-0.104	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CC(CN2CCN(C)CC2)C1	1624921599	IPSWKJGKEQNALB-HNNXBMFYSA-N	405.524	-0.069	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2CCC(=O)N2CCOCC2)CCO1	1750386562	MWNZDWROSCKYAN-KGLIPLIRSA-N	403.443	-0.793	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)CN3CCN(C)CC3)C2)C1	1778265645	BACOVDZVBFTRIC-PXNSSMCTSA-N	409.531	-0.135	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)COC(=O)C(F)(F)F)C2)C1	1778891446	GFGBKKFMCZTUKX-MLGOLLRUSA-N	406.357	-0.040	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C3(C(=O)OC)CC3)C[C@@H]21	1783530567	GJSVAOJHVHAXDD-PVPAMPSESA-N	419.478	-0.222	30	20	HBED	
N#CC1(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)c4nccnc4C(N)=O)[C@H]3C2)CCC1	1789093951	DWXOJNZEZNSBPW-IHRRRGAJSA-N	412.450	-0.137	30	20	HBED	
N#Cc1cccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@H](O)N2CCOCC2)c1	1797802361	FHZVEGADAALTID-NYUBLWNDSA-N	414.462	-0.588	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COc1cc(Cl)ccn1	1797907874	YUNJKSFKJLRMRR-KSPBDQMDSA-N	407.810	-0.209	30	20	HBED	
CN(CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#Cc1ccccc1)C2)C(=O)C(=O)O	1800259684	NDXQDVNKPCBYIX-HGKCTWBKSA-N	413.430	-0.829	30	20	HBED	
O=C(CCn1ccnn1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2	1801394832	QUKFIWKJRFXHPY-VCENASEYSA-N	400.439	-0.030	30	20	HBED	
NC[C@H](N)C(=O)N1CC[C@H](CNC(=O)/C=N/O[C@@H]2CCCCO2)[C@@H]1c1cccnc1	1810359403	YEZFRSAOBMYSKG-DRVNTANRSA-N	418.498	-0.098	30	20	HBED	
NC(=O)c1nccnc1C(=O)N[C@@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825667859	ZBUUGSRWEGAALQ-MRVPVSSYSA-N	414.403	-0.654	30	20	HBED	
C[C@H](Cn1cncn1)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831216249	HBNNPFAWTWWFFV-OXQOHEQNSA-N	401.467	-0.216	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)Cn4cc([N+](=O)[O-])cn4)CCO3)C2)CC1	1832796478	XIOTVYQQOOGFIF-SFHVURJKSA-N	418.410	-0.449	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CCc3nc(O)nc(O)c3C1)CCO2	1833028890	WTPJCMGTUDQKAE-RNODOKPDSA-N	416.434	-0.918	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)n3cnnn3)C2)C1	1837402156	DNNKSLBJCGYYTO-DOXZYTNZSA-N	422.486	-0.736	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)/C=N/O[C@H]1CCCCO1)CCO2	1837530560	NRGINUUSTXLWOK-VYUJJKDHSA-N	423.422	-0.940	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnc(O)[nH]3)CCO2)C1	1838069869	OXZZEIIEAXNXID-FZKQIMNGSA-N	409.443	-0.014	30	20	HBED	
Cc1noc(CC(=O)N2CCOC[C@@]3(C2)CN(C(=O)c2cc(C#N)c[nH]2)CCO3)n1	1838736155	NCOBMJNGHMRPIU-LJQANCHMSA-N	414.422	-0.110	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3=NNC(=O)C3)C2)C1	1839227443	QXWOFQIAZYZJTM-ACJLOTCBSA-N	409.443	-0.880	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C(=O)c3cccn3C)CCO2)C1	1840481273	MRQBSSMCAPDTLW-KKSFZXQISA-N	417.462	-0.298	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCCC12CN(C(=O)C1CCN(S(C)(=O)=O)CC1)C2	1841600081	FAINTZFLNNGDNO-HNNXBMFYSA-N	411.524	-0.100	30	20	HBED	
C=CCNC(=O)NC(=O)COC(=O)c1sccc1S(=O)(=O)N1CCOCC1	12598063	MAFGIHIUXVNICW-UHFFFAOYSA-N	417.465	-0.062	30	20	HBED	
N#CCCNS(=O)(=O)c1ccc(C(=O)NCCN2CCCS2(=O)=O)cc1	61598469	FQJJIMRVYMAJPE-UHFFFAOYSA-N	400.482	-0.356	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)N(CCCN1CCOCC1)[C@H]1CCS(=O)(=O)C1	409550600	AQEBZXVWCASYIK-CVEARBPZSA-N	422.573	-0.466	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1	503454148	KWXVZQFUAANVAQ-CQSZACIVSA-N	412.493	-0.239	30	20	HBED	
CC(C)CNC(=O)C(C#N)=c1sc(=Cc2ccc(C#N)s2)c(=O)n1CC(N)=O	531369851	QRALSAFUAYHEEL-UHFFFAOYSA-N	415.500	-0.396	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)N3CCN(C(=O)CO)CC3)n2)c(Cl)c1	541135578	AHXFYDOSWUDTIS-UHFFFAOYSA-N	416.825	-0.001	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCSC[C@@H]2CO)CC1	542256784	BSBZZZCTFJBYRO-INIZCTEOSA-N	424.548	-0.199	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cc(F)cc(Cl)c2)c(=O)n1CC(N)=O	548275883	RWLZMONWIGNXHC-UHFFFAOYSA-N	420.853	-0.007	30	20	HBED	
N#Cc1cccc(N2CCN(C(=O)C(=O)NCCNC(=O)c3cccnc3)CC2)n1	559764076	SOBJVHXUBRAMHE-UHFFFAOYSA-N	407.434	-0.457	30	20	HBED	
C=CCN(CC=C)[C@@H](CNC(=O)C(=O)N1CCN(S(C)(=O)=O)CC1)C(C)C	569992204	QHAKAITVWXRJSL-INIZCTEOSA-N	400.545	-0.095	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@H]2C[C@H](C)N(c3cnn(C)c3)C2=O)C1=O	685173411	PJEIEMZAHUNPIH-QEJZJMRPSA-N	402.455	-0.725	30	20	HBED	
Cc1c(C(=O)NS(=O)(=O)CC2(C#N)CCC2)cnc2c1c(=O)n(C)c(=O)n2C	771072998	BPWVSWUMYWRUHQ-UHFFFAOYSA-N	405.436	-0.306	30	20	HBED	
CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NC[C@H]1CC(C(N)=O)=NO1	793902923	NUWINHVKGGCRMS-RISCZKNCSA-N	421.479	-0.114	30	20	HBED	
C=CCn1cc(C(=O)N[C@@]2(CO)CCCN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C2)nn1	1055950925	GUVQSBSSOZJOBH-YJAOZQDMSA-N	401.467	-0.029	30	20	HBED	
CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCO[C@@H](C#N)C3)n2Cc2ccoc2)C1	1505138007	LIMFIXLXCBVALB-LSDHHAIUSA-N	422.467	-0.019	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H]2CCCN2CCCO)CCO1	1620355611	LDEQUWWSIOWUHC-BZUAXINKSA-N	403.487	-0.195	30	20	HBED	
CNC(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H](C)CC#N	1729722612	VQSGMRMDZLGQAQ-CHWSQXEVSA-N	413.504	-0.515	30	20	HBED	
CC(=O)N1CCN(CC(=O)N2CC[C@@]3(C2)CN(C(=O)C(C)(C)C#N)CCO3)CC1	1778352878	YSPNTRPYKWHMCG-HXUWFJFHSA-N	405.499	-0.470	30	20	HBED	
N#Cc1cccc(C(=O)N2CC[C@@]3(CN(C(=O)CNCP(=O)(O)O)CCO3)C2)c1	1780600342	TYHRQHYHTOXLSS-GOSISDBHSA-N	422.378	-0.273	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C(C)(C)C#N)C[C@@H]21	1784438363	GPSWLAFOVMATEK-QPSCCSFWSA-N	414.528	-0.156	30	20	HBED	
Cn1ncnc1C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21	1785849730	VCTJUXJCRLXDJB-LSMWYUCKSA-N	403.487	-0.120	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3cncn3)C[C@@H]21	1786857769	CTBXYIPAWMYPTQ-JYJNAYRXSA-N	403.487	-0.460	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)[C@H]1SC(=N)NC1=O)C2	1793342674	LTBMGIYSWLBHCE-PLJUSGQGSA-N	422.507	-0.583	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc[n+]([O-])cc1)C2	1797741146	GNPXSBMJUIDFQI-YAFGDJNVSA-N	401.467	-0.005	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@H](CNC(=O)CCN2C(=O)C=CC2=O)[C@@H]1c1cccnc1	1803917921	TWXMGAJCCHYHAP-BTYIYWSLSA-N	424.413	-0.510	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H](O)N4CCOCC4)C3)C2)C1	1829668976	MIVICRDRKMBDOH-UYAOXDASSA-N	409.483	-0.940	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C3CCN(C)CC3)CCO2)C1	1829885953	VRCZHVSLDAXUMP-UTKZUKDTSA-N	407.511	-0.177	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)[C@@H](N)CCC(N)=O)CC2)CC1	1834672155	DVNDVPUNOWSUPF-YJBOKZPZSA-N	423.558	-0.258	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)/C=C\C(=O)NC4CC4)C3)C2)CC1	1835344641	NXDDMLHZADVHMU-XQQSMPNESA-N	402.451	-0.419	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835675271	LOOJXICAMYIJJB-UTKZUKDTSA-N	420.510	-0.237	30	20	HBED	
CCCC(=O)N[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1835821984	SHJMCJJEVJPLDS-HNNXBMFYSA-N	420.510	-0.049	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCOC[C@]2(C1)CN(C(=O)c1cc(O)n[nH]1)CCO2	1835855887	DQFPNAYTIYXMQO-SVRLSDIQSA-N	417.422	-0.103	30	20	HBED	
O=C1NC[C@@H](C(=O)N2CCOC[C@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)O1	1837440530	MJYNGYHITQZOMK-KIRAHENUSA-N	423.470	-0.977	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](CC)NC)C2)C1	1839174531	HTSBSLLKCUXCMD-UZLBHIALSA-N	411.499	-0.050	30	20	HBED	
C=CCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)NC(=O)c3cnccn3)C2)C1	1840173482	AAQRNUOLESCXLB-MGPUTAFESA-N	417.466	-0.373	30	20	HBED	
Cc1ccc(-c2nc(-c3cn(C)c(=O)n(C)c3=O)no2)cc1S(=O)(=O)NCC#N	445542331	KFNHBXGUZBMKIC-UHFFFAOYSA-N	416.419	-0.089	30	20	HBED	
N#CCNC(=O)CNC(=O)C(=O)Nc1ccnn1Cc1cnn(-c2ccccc2)c1	508993960	GTAONFDMFDCNRO-UHFFFAOYSA-N	406.406	-0.188	30	20	HBED	
C[C@@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)N(C)[C@H](C)CC#N)CC2)C[C@@H](C)O1	509411669	VWRZSRAVUQZHCS-RBSFLKMASA-N	423.561	-0.563	30	20	HBED	
CS(=O)(=O)N[C@@H]1CCN(C(=O)C(=O)Nc2ccn(-c3cccc(F)c3C#N)n2)C1	513118906	QTKOCOOGPWKQMZ-LLVKDONJSA-N	420.426	-0.028	30	20	HBED	
C[C@@H]1CN(C(=O)C(=O)Nc2ccn(-c3cccc(F)c3C#N)n2)C[C@@H](C(N)=O)O1	513257449	VWTISXJASWEJQY-YGRLFVJLSA-N	400.370	-0.077	30	20	HBED	
C=CCN(C(=O)[C@@H](C)NS(=O)(=O)c1c(C)nn(C)c1C)[C@@H]1CCS(=O)(=O)C1	525168009	WASHCEKIFSXGIG-TZMCWYRMSA-N	418.541	-0.095	30	20	HBED	
N#Cc1ncn(CCNC(=O)CSCCOc2ccc(S(N)(=O)=O)cc2)n1	557636455	BNBIQULPZHPHPH-UHFFFAOYSA-N	410.481	-0.274	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cc(OC)c(OCC(N)=O)c(OC)c2)CC1	728532970	PNMMQKSVKDTYNO-UHFFFAOYSA-N	418.450	-0.925	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1	728534430	KMIFBOXYZMPOJY-UHFFFAOYSA-N	417.491	-0.991	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1	728536327	VOJLKFWOMVTJNO-UHFFFAOYSA-N	419.463	-0.321	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)C(=O)OCC)CC2)cc1	735815582	OVTFFWACTNSNMK-UHFFFAOYSA-N	407.448	-0.554	30	20	HBED	
CNS(=O)(=O)C[C@H]1CCCN1C(=O)C/N=C1/NS(=O)(=O)c2ccccc21	749517431	VCDWULFHCJJCAW-LLVKDONJSA-N	400.482	-0.735	30	20	HBED	
N#Cc1cccc([C@@H]2CN(CC(=O)NC(=O)N[C@H]3CCS(=O)(=O)C3)CCO2)c1	761757814	UJIZPNFYAKXWHW-HOTGVXAUSA-N	406.464	-0.056	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1CCCn1cccn1	1761502749	RTAUEDQWOBGTGU-ZIAGYGMSSA-N	408.488	-0.096	30	20	HBED	
Cc1cc(C)n2ncc(C(=O)N3CCO[C@@]4(CCN(C(=O)C#CC(=O)O)C4)C3)c2n1	1783562033	YYINCTLLKHLHJN-HXUWFJFHSA-N	411.418	-0.122	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(CCN(C(=O)CN3C(=O)CSC3=S)C2)C1	1785547302	WQXWFMWGULXEID-BMIGLBTASA-N	403.551	-0.005	30	20	HBED	
COCCOCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(C)(C)NCCC#N)[C@H]2C1	1786858356	SDWXBLCTDSHJEM-ULQDDVLXSA-N	410.515	-0.089	30	20	HBED	
O=C(Cn1cnnn1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#Cc1ccc(Cl)cc1)C2	1795854366	ZLVHTRUNQCRWIC-CCWDJLKJSA-N	414.853	-0.032	30	20	HBED	
N#Cc1cc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)Cn2cnnn2)ccc1F	1795859593	LFQSTWAGIBQLLV-CCWDJLKJSA-N	413.413	-0.484	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797742233	MRENMAINQMGPKO-HIDNGWRTSA-N	422.530	-0.245	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1C(=O)C=CC1=O)C2	1799390019	DSYPKQKNDYRKJZ-BKEDOTJMSA-N	420.466	-0.308	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)C#N)C2	1801284087	RIXCINMZQZRRGO-YALNPMBYSA-N	416.482	-0.404	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2)n1cncn1	1801357865	WCZAXLNOBJXOPA-WPRXIMOUSA-N	420.470	-0.042	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@H]1CCN(C(=O)COCCO)[C@@H]1c1cccnc1	1802486874	BUDIIWWDLKEOEH-LRJKKDHCSA-N	416.478	-0.045	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@@H](CNC(=O)[C@@H](N)CN)[C@@H]1c1cccnc1	1808258123	ZSILHKHUNKGFNW-GRNXDFJHSA-N	400.483	-0.768	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@H](CNC(=O)c2cnncc2C(=O)O)[C@H]1c1cccnc1	1810803086	CWBWXGWBQHQMLS-SCLBCKFNSA-N	423.385	-0.023	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)c4cnc(O)nc4O)C3)C2)C1	1829668306	KBFNALJEBPOVAB-LJQANCHMSA-N	404.423	-0.076	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3nsnc3NC)CCO2)C1	1829748830	IDNXQVRHJKSJAL-SCLBCKFNSA-N	423.495	-0.312	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H]3CCC(=O)NC3)CCO2)C1	1829954099	PFQPJIMLZAKCLM-QYWGDWMGSA-N	423.510	-0.458	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)NC(=O)C=C)C2)C1	1831396344	KEEWEDZNVYARBL-RZQQEMMASA-N	407.467	-0.828	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ncnn3C)CCO2)C1	1833842721	VTLYDHACXNPNOJ-AUUYWEPGSA-N	407.471	-0.542	30	20	HBED	
COc1nn(C)cc1C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835340564	AGWJAYHJTPVIDM-LJQANCHMSA-N	403.439	-0.198	30	20	HBED	
CC(=O)NCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)ON=C(C)C)C2)C1	1839885717	NJWFTNXFMXNEED-KXBFYZLASA-N	412.487	-0.230	30	20	HBED	
C[C@@H](Oc1ccccc1)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840043472	ARGLXLKFNNJBEQ-IERDGZPVSA-N	416.430	-0.002	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)CS(C)(=O)=O)C2)C1	1840840625	GJVQDHOYZQPCMY-QAPCUYQASA-N	400.497	-0.463	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CC2(CCCN2C(=O)CN2CCS(=O)(=O)CC2)C1	1841893287	UCPYECCTGJHKEG-OAHLLOKOSA-N	403.570	-0.125	30	20	HBED	
CS(=O)(=O)Cc1ncccc1C(=O)N1CC2(CCCN2C(=O)C#CC(=O)O)C1	1846195019	SBXQJMVCTLEPFJ-UHFFFAOYSA-N	405.432	-0.469	30	20	HBED	
COC(=O)CCN1CC[C@H](NC(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)C1=O	499802803	WUUHNZCDLPDBOH-KGLIPLIRSA-N	415.454	-0.268	30	20	HBED	
C=C(C)CN1CCC(NC(=O)C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)CC1	553395042	CAEDYUUKDQVDTL-UHFFFAOYSA-N	421.542	-0.854	30	20	HBED	
CN1CCN(S(=O)(=O)c2ccccc2CNC(=O)NCC(=O)NCC#N)CC1	566873983	TYAMICSZWHLGTJ-UHFFFAOYSA-N	408.484	-0.938	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)N1CCN(CCS(N)(=O)=O)CC1	613159909	ZZSUIWOKIQOMIZ-UHFFFAOYSA-N	418.483	-0.115	30	20	HBED	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	753642063	APACZFSPQKPFPU-SJKOYZFVSA-N	412.468	-0.250	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)NN2CCCNC2=O)cc1	756242268	YEUZQBSOWPJEDB-KGENOOAVSA-N	422.467	-0.116	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@@H](NC(=O)C2CCN(S(N)(=O)=O)CC2)[C@H](C#N)C1	756892721	RNZPAJPOSNRALY-CHWSQXEVSA-N	401.489	-0.223	30	20	HBED	
Cn1cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(-c2ccccc2)n1	771557772	MFINWYYOIZFDJB-UHFFFAOYSA-N	402.436	-0.203	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)NCc2nnn(C)n2)cc1	787661076	LTXKXUZJFHRIEG-KGENOOAVSA-N	420.455	-0.722	30	20	HBED	
COC(=O)N1CCC[C@H](NC(=O)C(=O)N2CCN(c3ncccc3C#N)CC2)C1	804016627	GTLFDGADOWLXPR-HNNXBMFYSA-N	400.439	-0.051	30	20	HBED	
C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1N2CC(=O)N1CCN(C(C)=O)CC1	1096035657	LIBRSZFULNBTQI-GFEQUFNTSA-N	404.511	-0.010	30	20	HBED	
N#Cc1cn(CCC(=O)N2CCN(CC(=O)Nc3ccccc3)CC2)c(=O)nc1O	1290497526	SMPLACHYBMXIEH-UHFFFAOYSA-N	410.434	-0.006	30	20	HBED	
CCN1CCN(C(=O)CNC(=O)C[C@@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1	1641608405	ULFHTHPZDXEJES-CQSZACIVSA-N	421.523	-0.216	30	20	HBED	
O=C1CC[C@H](C(=O)N2CCO[C@]3(CCN(C(=O)/C=N/O[C@H]4CCCCO4)C3)C2)N1	1779104260	HMQIEUYDRFBDFK-GTUJHEALSA-N	408.455	-0.376	30	20	HBED	
C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H](CC(=O)OC)NC(=O)OC(C)(C)C)CCO2	1783055967	HTDCBTNAPUAQRJ-VLIAUNLRSA-N	423.466	-0.094	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](O)CCSC)C2)C1	1783959258	CALLDSBQQCDNEC-DAFSOKFYSA-N	411.524	-0.211	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCN(C)CC1	1797237726	BYHJZSTYZGBTPX-BMFAXAFESA-N	409.531	-0.376	30	20	HBED	
CN(C)C(=O)NCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797740160	WRZKIPHHBDFFRF-SJRUWTAKSA-N	408.503	-0.681	30	20	HBED	
N#Cc1c[nH]c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CCN2CCOC2=O)C3)c1	1798692708	YSHUQCCBFGUYEM-XOIINTDNSA-N	401.423	-0.068	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1CCN(C(=O)CNC(=N)N)[C@H]1c1cccnc1	1807145259	IGHCDVRHLWTJAM-RDJZCZTQSA-N	414.514	-0.148	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)CN1CCCC1)CCO2	1829864294	DFBXBFOUWVRLOS-QEVIJRNUSA-N	420.510	-0.603	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1831397205	VKDGDAYBNUDHAT-WJOMKEERSA-N	420.510	-0.047	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCNC(=O)C3)C2)C1	1831402255	RYQJVSQZQVDNDX-JXXFODFXSA-N	407.467	-0.993	30	20	HBED	
CC(C)(C#N)C(=O)N1CCC(N2CCC(NC(=O)CN3C(=O)CNC3=O)CC2)CC1	1833676439	RXZDCRSSRTXQTQ-UHFFFAOYSA-N	418.498	-0.340	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccno1)CCO2	1834146932	JEGHQSRZQFMQJF-LLHWWHOWSA-N	404.423	-0.397	30	20	HBED	
Nc1n[nH]c(CCC(=O)N2CCO[C@]3(COCCN(C(=O)C#CC4CC4)C3)C2)n1	1837269489	XOWMCOTYYDEQEK-IBGZPJMESA-N	402.455	-0.811	30	20	HBED	
N#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)COC(=O)C(F)(F)F)CCO2	1837317342	UYDQUDPRLZQEAG-HNNXBMFYSA-N	407.345	-0.148	30	20	HBED	
CN(C)c1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cn1	1838198823	RJMAPZBAGNADMV-HXUWFJFHSA-N	416.434	-0.694	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)CS(C)(=O)=O)C2)C1	1840157182	HNUGZLUTQSLHDZ-DVOMOZLQSA-N	408.542	-0.558	30	20	HBED	
COc1ccc(F)cc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840691055	RMVVSLLNMZLDRY-HXUWFJFHSA-N	420.393	-0.008	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@H]2CC[C@@H](C(N)=O)O2)cc1	470990705	BMTCLNFPSYWSQL-HIFRSBDPSA-N	424.479	-0.419	30	20	HBED	
CS(=O)(=O)N1CC(CNC(=O)N2C[C@@H](C#N)[C@]3(C2)C(=O)Nc2ccccc23)C1	489513782	GUABPQMVTXKEJC-ACJLOTCBSA-N	403.464	-0.067	30	20	HBED	
CCOC(=O)CNC(=O)[C@H]1COCCN1S(=O)(=O)c1c(F)cc(C#N)cc1F	498872395	ICMPMHNZJXXKBB-CYBMUJFWSA-N	417.390	-0.095	30	20	HBED	
Cc1ccc(NC(=O)C(=O)NCC(=O)NCC#N)cc1S(=O)(=O)N1CCCCC1	509003047	VZIMHPSBATVMJS-UHFFFAOYSA-N	421.479	-0.136	30	20	HBED	
Cn1c(=C(C#N)C(=O)N2CCCC2)sc(=Cc2ccc(S(C)(=O)=O)cc2)c1=O	519003316	WDSQNMRMVAWJMZ-UHFFFAOYSA-N	417.512	-0.024	30	20	HBED	
COC(=O)c1cn([C@H]2CCCN(C(=O)C(=O)Nc3cc(C)n(CCC#N)n3)C2)nn1	545853610	HZJMBBHUGVOXTQ-ZDUSSCGKSA-N	414.426	0.286	30	20	HBED	
Cc1cc(F)ccc1C=c1sc(=C(C#N)C(=O)[C@H]2CCOC2)n(CC(N)=O)c1=O	548617727	BTXXIPMTWZSAOG-ZDUSSCGKSA-N	415.446	-0.049	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCc2ccnc(OCCN(C)C)c2)C1=O	564111496	ZIGCPCBNBOHLFI-MRXNPFEDSA-N	403.483	-0.117	30	20	HBED	
C[C@@H](CN1CCOCC1)NC(=O)C(=O)NC1CCN(c2ccc(C#N)cn2)CC1	585719001	BESSUHGUOVEBFV-HNNXBMFYSA-N	400.483	-0.125	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)c([N+](=O)[O-])c2)c(=O)n1C	609311372	PYNUJKBCRLXMRC-UHFFFAOYSA-N	418.431	-0.371	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)Cc2c(C)nc3nc(SC)nn3c2C)CC1	728608915	XALHCABDZXPYSF-UHFFFAOYSA-N	415.523	-0.101	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)N2CCSCC2)sc(=Cc2cnn(C)c2)c1=O	732664788	VAMCDWZUYIMOEF-UHFFFAOYSA-N	401.517	-0.092	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCSCC2)sc(=Cc2cnn(CC)c2)c1=O	758062676	VJQPFUWSIFXPPB-UHFFFAOYSA-N	413.528	-0.162	30	20	HBED	
C#CCNC(=O)c1ccc(N2CCN(S(=O)(=O)c3cn(C)c(C)n3)CC2)nc1	765621470	VPFYAZITXQNLIB-UHFFFAOYSA-N	402.480	-0.003	30	20	HBED	
CN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C)C(C)(C)C#N	805694944	BHZHKKWYNNXPIN-UHFFFAOYSA-N	412.468	-0.037	30	20	HBED	
C[C@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)C(=O)N(C)C	918986809	UGXXAONKFKYYRW-LBPRGKRZSA-N	410.452	-0.372	30	20	HBED	
COC(=O)[C@@H]1C[C@H](O)CN(C(=O)C[C@@H](C)/N=C2/NS(=O)(=O)c3ccccc32)C1	1164659036	OAOZZTTVIMWAFS-UPJWGTAASA-N	409.464	-0.114	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1CC(=O)NCC(F)F	1611686649	JXPWDNDNOZYSQT-OTYXRUKQSA-N	423.421	-0.288	30	20	HBED	
C[C@@H](CC#N)N(C)c1nnc(CN2CCCC2=O)n1C[C@@]1(O)CCS(=O)(=O)C1	1751097770	RWYCLHBDYNLXOR-GUYCJALGSA-N	410.500	-0.312	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)NC(=O)NCC)C[C@@H]21	1784485511	OMGXZQBAYMLWSZ-NRKLIOEPSA-N	408.499	-0.288	30	20	HBED	
CN1CCN(C2(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)C(C)(C)C#N)C4)CC2)CC1	1799190638	RNFBEZPVIPKOGW-BJWYYQGGSA-N	403.527	-0.094	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)c2cc(C(=O)O)ncn2)[C@H]1c1cccnc1	1812874887	NJHYVOKQDVMWGV-UGSOOPFHSA-N	423.385	-0.023	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H]4CCCS4(=O)=O)C3)C2)C1	1829671698	FILFMQBXHKKLPT-QFBILLFUSA-N	412.508	-0.014	30	20	HBED	
Cc1cc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cnc1C	1833301177	BSLPKQDEEXCVCS-FQEVSTJZSA-N	401.419	-0.144	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)c4cc(CO)on4)CCO3)C2)CCC1	1838808677	LKACONBPGAAFBL-IBGZPJMESA-N	404.423	-0.069	30	20	HBED	
CNC(=O)CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(C#N)ccc1F)CCO2	1839419454	BTJAZOHOFLJPBK-HXUWFJFHSA-N	418.425	-0.097	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)Cn1cc(C)c(O)nc1=O)CCO2	1840809204	SWXYDFGRXKTCAS-FQEVSTJZSA-N	418.450	-0.873	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)C1(N2CCN(C)CC2)CC1	1847262724	DHMRJNPZQIMYSV-VMLVWOMUSA-N	415.538	-0.173	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NCCC(=O)N1CCN(c2ccccn2)CC1	409593580	WVCUTGWUQPCEDL-UHFFFAOYSA-N	424.527	-0.183	30	20	HBED	
Cc1nn(C)c(N2CCN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)c1C#N	472159317	ORXCINSAPOILJY-UHFFFAOYSA-N	411.470	-0.831	30	20	HBED	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1	480304115	BBOUAGPZDRZOBN-RISCZKNCSA-N	408.436	-0.885	30	20	HBED	
N#Cc1cc(NC(=O)C(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)ccc1F	481111851	TXCRAZBMWGLTKS-UHFFFAOYSA-N	401.398	-0.071	30	20	HBED	
CN(CCS(=O)(=O)NCCn1cnc(C#N)n1)S(=O)(=O)c1ccc(F)cc1	511364317	CVRWOEARTOOIRA-UHFFFAOYSA-N	416.460	-0.471	30	20	HBED	
C=C(C)Cn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1	568417948	YLPKGVGFDIOUGV-UHFFFAOYSA-N	403.487	-0.080	30	20	HBED	
CN1CCN(C)[C@@H](CNC(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	584428951	ZRVADQSJYMVUPV-ZWKOTPCHSA-N	412.494	-0.863	30	20	HBED	
CC[C@@H](N=c1nn[nH]n1-c1ccccc1)C(=O)NCCN/C(O)=C1\N=CC=CC1=O	732156756	REFJMCPXTZIEGH-ZFDMEJTGSA-N	410.438	-0.083	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)OC(=O)CCC(=O)N1CCN(c2ncccn2)CC1	767550310	IZFGDLBWRCLANJ-AWEZNQCLSA-N	418.454	-0.151	30	20	HBED	
COc1cc2c(cc1C=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)O[C@H](C)C2	771898301	WLRKFSDLFZDEQM-SNVBAGLBSA-N	408.436	-0.272	30	20	HBED	
C[C@H](CC(=O)NCC1CN(S(C)(=O)=O)C1)/N=C1/NS(=O)(=O)c2ccccc21	777984676	WVGPWWIWEBESMY-LLVKDONJSA-N	414.509	-0.489	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2cnn(CC(F)F)c2)c(=O)n1C1CC1	814250436	PEWSFWZKCFRPAP-UHFFFAOYSA-N	423.445	-0.028	30	20	HBED	
COC(=O)N1CCN(c2ccc(NC(=O)C(=O)N3CCO[C@H](C#N)C3)cn2)CC1	815474167	BNLSPRBVNLRADK-CQSZACIVSA-N	402.411	-0.341	30	20	HBED	
Cn1ncc2c(O)nc(COC(=O)CNS(=O)(=O)c3ccccc3C#N)nc21	920516823	JYNBCCOWFNGVIP-UHFFFAOYSA-N	402.392	-0.038	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CC[C@@]2(C1)CN(C(=O)Cn1cnnn1)CCO2	1779104613	NASPIURBKFUDRF-UNLUZQALSA-N	407.431	-0.968	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@]2(CN(C(=O)CN3C(=O)CSC3=S)CCO2)C1	1783901374	YUSGEEJZELFVLZ-BONVTDFDSA-N	403.551	-0.005	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H]3CCNC(=O)C3)C2)C1	1784035104	PZDDMVYBKUMXFD-FOIQADDNSA-N	405.499	-0.376	30	20	HBED	
Cn1nc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)c2c1CCC2	1788023120	CGPSRAHAXKIIJP-NOLJZWGESA-N	400.435	-0.410	30	20	HBED	
C#CCCCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN(C)C(=O)C(=O)O)C[C@@H]21	1791444049	APUCSUWNFKMYKB-JYJNAYRXSA-N	407.467	-0.297	30	20	HBED	
CS(=O)(=O)CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1795359321	FSIWPEUGQRFBFQ-PDKGIWBQSA-N	417.484	-0.850	30	20	HBED	
CCC(=O)N[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795597323	FFJNBZDILJMQOP-MPTYRVRUSA-N	407.515	-0.227	30	20	HBED	
CS(=O)(=O)Cc1ncccc1C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C#CC(=O)O	1801987136	JQOAZUSREDDXFZ-BTTYYORXSA-N	419.459	-0.034	30	20	HBED	
N#CCC(=O)NC[C@H]1CCN(C(=O)CN2CCS(=O)(=O)CC2)[C@@H]1c1cccnc1	1806279670	CMTZHKGYDHMAFH-VQIMIIECSA-N	419.507	-0.269	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnn(C)c3C)C2)C1	1831391231	KMCSAQJYQJNDIA-OXQOHEQNSA-N	404.467	-0.163	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C)n(C)n3)CCO2)C1	1834115598	WSRZUEAHHHTDAU-JXFKEZNVSA-N	404.467	-0.163	30	20	HBED	
COCCn1nccc1C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835342576	WOVLWIAOTJCZGB-HXUWFJFHSA-N	417.466	-0.097	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1CCOC[C@]2(CN(C(=O)CC[C@H](N)C(N)=O)CCO2)C1	1835743893	RIPFSUFMSSCWPO-WWMYMODYSA-N	422.526	-0.196	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)NC(=O)NCC)CCO2)C1	1837374779	JLOLHCRZENKIQR-YRNRMSPPSA-N	424.498	-0.811	30	20	HBED	
CCOC(=O)O[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1839686902	YVZKOVBTYBXWRH-FZKQIMNGSA-N	412.395	-0.908	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@H]2CCCS2(=O)=O)CCO3)C1	1839780068	XRFPXLVCSFUHEJ-APWZRJJASA-N	412.508	-0.014	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CCCS1(=O)=O)CCO2	1839780494	LQBYEVGFKKYKPN-APWZRJJASA-N	410.492	-0.567	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)COc3ccc(O)nn3)C2)C1	1840169434	CXFAEUKJRMOIJW-HXUWFJFHSA-N	418.450	-0.179	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](C(=O)N2CCCC23CN(C(=O)C#CC(=O)O)C3)C1	1845108926	XAGBLUMQRUZARM-UONOGXRCSA-N	421.450	-0.494	30	20	HBED	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)Cn2cnc(C#N)c2C#N)CC1	463789437	QATJSLJXXYKEBV-UHFFFAOYSA-N	403.424	-0.236	30	20	HBED	
CN1C(=O)CO[C@@H](C(=O)N2CCN(c3cc(C#N)ccn3)CC2)[C@@H]1c1cnn(C)c1	471627894	SMPDWDGODAOXJP-RBUKOAKNSA-N	409.450	-0.066	30	20	HBED	
COCCC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1	476598193	LLPHLZAWLLMOHO-UHFFFAOYSA-N	408.480	-0.114	30	20	HBED	
Cn1nccc1C=c1sc(=C(C#N)C(=O)[C@H]2CCOC2)n(C[C@@H]2CCCO2)c1=O	489007588	HESHJWFVCCEODP-ZFWWWQNUSA-N	414.487	-0.069	30	20	HBED	
Cn1cnc(S(=O)(=O)NCC(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)c1	509725798	VCPGKBNBDZKVBP-OAHLLOKOSA-N	416.463	-0.118	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)N1CCN(S(=O)(=O)N(C)[C@@H](C)CC#N)[C@@H](C)C1	510341813	MXYFEMVKHUUMDU-KKUMJFAQSA-N	420.561	-0.050	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1S(=O)(=O)c1ccc(S(N)(=O)=O)cc1	532060221	KONOVBZLWXQUEQ-LBPRGKRZSA-N	422.492	-0.105	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)NCCS(=O)(=O)N1CCSCC1	543758042	JNOVKNOEKXUPMY-UHFFFAOYSA-N	415.545	-0.184	30	20	HBED	
COc1ccccc1C=c1sc(=C(C#N)C(=O)[C@H]2CCOC2)n(CC(N)=O)c1=O	547962502	FHIOSSDSLUMSCR-ZDUSSCGKSA-N	413.455	-0.488	30	20	HBED	
N#Cc1ccc(S(=O)(=O)CCN2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1	565917141	OCQWJTOQDZKQBI-UHFFFAOYSA-N	419.463	-0.980	30	20	HBED	
COCCO[C@H]1COCC[C@@H]1NC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1	567018041	MNNIPFZGIVANLZ-IRXDYDNUSA-N	417.466	-0.461	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)N[C@@H]1CCCC[C@H]1N1CCOCC1	570433677	YBWGFYSZTFRZAA-IAGOWNOFSA-N	417.514	0.014	30	20	HBED	
N#Cc1ccc(N2CCC(NC(=O)C(=O)NCCNC(=O)c3cccnc3)CC2)nc1	585716209	RFTXCGPJRVIMLK-UHFFFAOYSA-N	421.461	-0.021	30	20	HBED	
COc1ccc(S(=O)(=O)NC2CC2)cc1NC(=O)C(=O)N1CCO[C@@H](C#N)C1	609283071	UWMNRRSSAHDQLY-LBPRGKRZSA-N	408.436	-0.175	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2nc3cc(Cl)ccc3n2C)c(=O)n(C)c1=O	755805035	QFMBICQKCNCMGE-UHFFFAOYSA-N	410.843	-0.064	30	20	HBED	
CN(C)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)Nc1cnn(CC#N)c1	785161947	QKHFTFFBFFNZGK-KRWDZBQOSA-N	411.466	-0.250	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN(CC(=O)NC2CC2)CC1)c1cc[nH]n1	789944758	YUSUGGACJMYCGN-UHFFFAOYSA-N	406.443	-0.884	30	20	HBED	
CC(=O)N[C@H]1CCCN(C(=O)COC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1	918872390	LCUFLIUSGCNALN-ZDUSSCGKSA-N	422.463	-0.605	30	20	HBED	
CN(C)S(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCO[C@@H](C#N)C1	1766940416	LZTRILFPVBIRFU-ZDUSSCGKSA-N	411.488	-0.866	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)CCn3cncn3)C2)C1	1784335928	PLVOHJYHPXRKPU-ZRHASKPBSA-N	402.455	-0.644	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc3cccnn3n1)C2	1792489943	DMMODMRPVGOFTR-XTLOUAGDSA-N	424.461	-0.209	30	20	HBED	
CCNC(=S)NCC(=O)N1CCCC[C@H]1c1cc(NC(=O)C#CC(=O)O)n[nH]1	1822203261	OHEYTDYKOJCTJH-LBPRGKRZSA-N	406.468	-0.026	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)CCc4ccc(O)nn4)C3)C2)CC1	1835346886	YRTDXPLWNQRJSP-FQEVSTJZSA-N	415.450	-0.125	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccnnc3O)C2)C1	1837399212	OGDCLZXXOWYNRD-YWZLYKJASA-N	420.466	-0.175	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CCO[C@]2(COCCN(C(=O)c3nc[nH]n3)C2)C1	1837527096	JTTUDQLDKSNVFU-FEJSRNTDSA-N	422.442	-0.596	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(C)=O)C2)C1	1839176313	HEAAOXRPUDZLSO-LJQANCHMSA-N	411.455	-0.912	30	20	HBED	
Cc1cc(C(=O)N2CCCC23CN(C(=O)C#CC(=O)O)C3)n(-c2cccc(=O)n2C)n1	1843132733	RJRCAINUODZJAQ-UHFFFAOYSA-N	423.429	-0.216	30	20	HBED	
CCN(C[C@H](C)C#N)S(=O)(=O)NC1CCN(S(=O)(=O)N2CCOCC2)CC1	410147321	JTHRBFHBSHSJEI-CQSZACIVSA-N	423.561	-0.656	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc3c(c2)S(=O)(=O)CC3)CC1	479017789	SWCNSAZDOWYRAG-UHFFFAOYSA-N	420.491	-0.599	30	20	HBED	
C=CCNC(=O)c1ccc(NC(=O)C(=O)N[C@@H]2CCN(CCC(=O)OC)C2=O)cc1	500353937	IBXXAUIONSLIAB-OAHLLOKOSA-N	416.434	-0.179	30	20	HBED	
C[C@@H](O)C(=O)N1CCN(C(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)CC1	541144742	XVJRIDVVTSBPIX-GFCCVEGCSA-N	414.397	-0.127	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CCN(C(=O)C2CC2)CC1	545892811	FIEABMMFBMUQJS-UHFFFAOYSA-N	407.434	0.467	30	20	HBED	
CC(C)(C)n1cc(C#N)c(NC(=O)C(=O)N2CCCN(S(=O)(=O)C3CC3)CC2)n1	549378430	WSPPJBWCEBQEIJ-UHFFFAOYSA-N	422.511	0.475	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCCCCN3CCOCC3)CC2)c1C#N	556170266	FJMMESUBEUGMHY-UHFFFAOYSA-N	417.514	-0.523	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)CNS(=O)(=O)c1cccnc1	570208983	GLTGNIOWTAKMHW-CYBMUJFWSA-N	401.452	-0.241	30	20	HBED	
C[C@H]1c2nncn2CCN1C(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	572037067	RLQGSTDCUJIMQL-XJKSGUPXSA-N	407.434	-0.030	30	20	HBED	
CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC#N)cc1	581686875	IBMRNUXBGOCILC-UHFFFAOYSA-N	409.468	-0.797	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCC(=O)Nc2ccc3nc(O)[nH]c3c2)C1=O	748534558	ZKEZLLWCPMNAQG-UHFFFAOYSA-N	400.351	-0.700	30	20	HBED	
CSCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cnn(C)c2)c1=O	751831516	JRAJRPDFAZBZQV-UHFFFAOYSA-N	419.532	-0.632	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@@H]2CCN(c3cccc([N+](=O)[O-])c3)C2=O)CC1	761039413	WSMJOODHPPMCQF-MRXNPFEDSA-N	407.452	-0.215	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)Nc2nnc(-c3ccco3)o2)C1=O	762878510	FMMPTQPAVVTRAQ-UHFFFAOYSA-N	403.307	-0.212	30	20	HBED	
CO[C@@H](CNC(=O)OC(C)(C)C)CC(=O)[C@@H](C#N)C(=O)N1CCS(=O)(=O)CC1	774094617	LMIMAPPSBAUXGX-CHWSQXEVSA-N	417.484	-0.118	30	20	HBED	
C#C[C@H](CCC)NC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	792450963	WMPVLZOYDOQZFR-CYBMUJFWSA-N	406.464	-0.336	30	20	HBED	
CC(=O)NC[C@H]1CN(c2nc(N3CCO[C@H](CNC(C)=O)C3)ccc2C#N)CCO1	1320931485	SZIJYYWGDQBOHU-MSOLQXFVSA-N	416.482	-0.364	30	20	HBED	
CCOCc1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1CCNS(=O)(=O)CC	1503108919	LAWYTNGVNIPQBT-OAHLLOKOSA-N	411.532	-0.070	30	20	HBED	
CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@@H](C#N)C3)n2Cc2ccoc2)C1	1505138005	LIMFIXLXCBVALB-GJZGRUSLSA-N	422.467	-0.019	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CCO[C@]2(CCN(C(=O)C3=NNC(=O)C3)C2)C1	1778943361	OJNDFSLPUGONKC-HXUWFJFHSA-N	411.418	-0.357	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)N1CC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1779070859	YZRCBCWPEIPIMY-BEFAXECRSA-N	407.423	-0.385	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H]3C[C@@]34C(=O)Nc3ccccc34)C2)C1	1783545378	IWBSJHGJJVEJLA-RXYZOABWSA-N	423.425	-0.186	30	20	HBED	
C=CCOCCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CC(=O)NC3=O)C[C@@H]21	1784489167	FGSHOLIZRPRIAA-JYJNAYRXSA-N	422.482	-0.499	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cnnn3C)[C@H]2C1	1785466096	FUVXDBUWVMAJGY-DZKIICNBSA-N	405.455	-0.082	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](COC)NC(C)=O	1797967523	GFNSYBJHTCUTMS-ZHCJQAHYSA-N	411.499	-0.700	30	20	HBED	
O=C(O)C#CC(=O)N[C@H]1CCc2nc(NC(=O)CCN3CCOCC3)sc2C1	1814649301	YNGDHOUYJTWCBI-LBPRGKRZSA-N	406.464	-0.135	30	20	HBED	
O=C(O)C#CC(=O)N[C@H]1CCc2nc(NC(=O)/C=C\C(=O)NC3CC3)sc2C1	1819532658	GEJPGHFPQWPBIR-GZTOBOFZSA-N	402.432	-0.022	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=C\C(=O)NC3CC3)C2)C1	1831395988	FFYSNVDDIUFTEG-RXPVHBRLSA-N	419.478	-0.684	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCC(=O)NC3)C2)C1	1831483868	QNZJNSLIIMAFAM-QOKNQOGYSA-N	413.540	-0.077	30	20	HBED	
C#CCCC(=O)N1CCC(N2CCC(NC(=O)C[C@@H]3NC(=O)NC3=O)CC2)CC1	1833764680	JTLUZKOAAXHKJO-INIZCTEOSA-N	403.483	-0.431	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccnn1C)CCO2	1834235323	AKAGPAUYQNKVKO-HXUWFJFHSA-N	420.466	-0.001	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)[C@H]3CCC(=O)N3)CC2)CC1	1834585065	BMUPKQVSPJJYFK-CRAIPNDOSA-N	404.511	-0.125	30	20	HBED	
Cn1cccc1C(=O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835347701	CRQRYQXVVOGTTE-FQEVSTJZSA-N	400.435	-0.032	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCOCC3)CCO2)C1	1835392690	FRYOQODGAOQTOJ-FXAWDEMLSA-N	411.499	-0.634	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1	1836848764	XAPFUGWPEWCZCG-UHFFFAOYSA-N	414.480	-0.492	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cccn3cncc13)CCO2	1837113241	AHLRIGOZCNDBBQ-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(COCCN(C(=O)c3cnc(O)[nH]3)C2)C1	1837444182	QWFLIFGPUUWKQK-QVQQHXNLSA-N	420.470	-0.343	30	20	HBED	
CC(C)n1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)n1	1838789825	HQIIHLNZMLOFJG-LJQANCHMSA-N	404.423	-0.378	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@]2(COCCN(C(=O)CCC#N)C2)C1)N1CCN(C)CC1	1839101727	QRLCCMZDDPTLQJ-PXNSSMCTSA-N	407.515	-0.618	30	20	HBED	
Cc1nc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)sc1C	1840043354	SZFPVKCVOMUPCC-GOSISDBHSA-N	407.448	-0.082	30	20	HBED	
NC(=O)c1nccnc1C(=O)N1CCCC12CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1844595894	HJTOMINAFQZUFW-WUJFOHIQSA-N	416.438	-0.079	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC(=O)Nc2ccc(OC)cc2)c1=O	25522016	UTHFGXMGDXKSJX-UHFFFAOYSA-N	415.406	-0.099	30	20	HBED	
N#Cc1cccnc1N1CCN(C(=O)NCCNS(=O)(=O)Cc2ccon2)CC1	428277157	OYIFGJIDDMPUIT-UHFFFAOYSA-N	419.467	-0.108	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NCC(=O)NCCOC)cc1	479012740	IIBSWMCYAUWCKZ-UHFFFAOYSA-N	412.468	-0.690	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]23)CC1	728530762	RPAATNUIMMBZIH-RLFYNMQTSA-N	407.540	-0.394	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N(CCOC)[C@H]2CCS(=O)(=O)C2)c1	729254975	PRARQFVBAHYXSE-HNNXBMFYSA-N	414.505	-0.126	30	20	HBED	
CN(C)C(=O)CCN1CCC(NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	731481082	PELIUNZPURSNKF-UHFFFAOYSA-N	421.523	-0.216	30	20	HBED	
C#CCN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCN(C(C)=O)CC3)cc2)CC1	733161692	VPCFVIBQMLESDI-UHFFFAOYSA-N	418.519	-0.070	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CC3)CC1	734494355	GPFHIZSWOGDILW-UHFFFAOYSA-N	404.492	-0.349	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cn1	776061591	LQGZFBLGDCNXFK-UHFFFAOYSA-N	418.497	-0.175	30	20	HBED	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H]3CCCN(O)C3=O)CC2)cc1	816754401	CUIPRNUGFDPCLN-MRXNPFEDSA-N	410.496	-0.202	30	20	HBED	
CCS(=O)(=O)NCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)[C@@H](C)CC#N	1696503996	LSNNABAGZIITIG-STQMWFEESA-N	418.545	-0.142	30	20	HBED	
CNC(=O)CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/O[C@H]3CCCCO3)[C@H]2C1	1788652808	MVCIRZWYROFDQH-KUXRRWLESA-N	410.471	-0.369	30	20	HBED	
C[C@@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc4n(n3)CCNC4=O)C[C@@H]21	1791260576	XEAYLCPKBHLVBS-YXMPFFBPSA-N	407.496	-0.462	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1	1793779603	LYYXBJCHYOICAL-GXNBUGAJSA-N	417.462	-0.545	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C(=O)O)ncn1	1794365753	LMFNRJCUIZYKLC-NFFDBFGFSA-N	402.407	-0.584	30	20	HBED	
CC[C@@H](NC(N)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C/N=C/c1ccco1	1797838611	DUWYMPHGZRQUJO-BQHJDYRTSA-N	405.455	-0.265	30	20	HBED	
COc1cc(C#N)cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)Cn2cnnn2)C3)c1	1798576616	ITXIAISUTPNRCM-JLVBRIDZSA-N	411.422	-0.543	30	20	HBED	
NC[C@H](N)C(=O)N1CC[C@H](CNC(=O)/C=N/N2CCCCC2)[C@H]1c1cccnc1	1810284464	OUKAJFYCBAEJFW-KARRLCMESA-N	401.515	-0.155	30	20	HBED	
C#CCCC(=O)NC[C@@H]1CCN(C(=O)c2cc(=O)n3[nH]nnc3n2)[C@@H]1c1cccnc1	1814103526	POPLWQRBQVRZJX-KBXCAEBGSA-N	420.433	-0.059	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)C3(COC)CC3)C2)C1	1829762321	DGONQWOCIXJGDM-OLEQZPESSA-N	421.494	-0.272	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)n3cncn3)C2)C1	1831402727	PXNFDHMEBBQTMQ-FRQCXROJSA-N	405.455	-0.666	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1831448859	IFHMNFZVFXGCGL-RDTXWAMCSA-N	415.512	-0.327	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)n[nH]3)C2)C1	1835674817	QTUSPYDJTSJJPS-IBGZPJMESA-N	420.470	-0.533	30	20	HBED	
C[C@H](S)C(=O)N1CCC(OC2CCN(C(=O)C[C@H]3NC(=O)NC3=O)CC2)CC1	1837117363	KWTMPBOXSTXRET-SMDDNHRTSA-N	412.512	-0.099	30	20	HBED	
Cc1cccc(CC(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)n1	1840040241	SDMHAGLEZRBEPA-HXUWFJFHSA-N	401.419	-0.523	30	20	HBED	
C[C@@H](Cc1ccncc1)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044692	SAYFJBUEFFUWDK-HRAATJIYSA-N	415.446	-0.195	30	20	HBED	
C/C(=C/C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1)C(=O)O	1840837965	LSPFXVXDZWYMQU-APTAIKJSSA-N	422.482	-0.055	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NCCOc2ccc(F)cc2)c1=O	53576804	ZXISNLGSYZEHIQ-UHFFFAOYSA-N	404.398	-0.122	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cnn(C)c2C(F)(F)F)CC1	445139966	NVJMYPYUMDUOTL-UHFFFAOYSA-N	402.377	-0.176	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)Nc2cnn(-c3ncccc3C#N)c2)n(C)c1=O	461303148	QXGMAQZSPJAIQI-UHFFFAOYSA-N	419.405	-0.085	30	20	HBED	
CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1	481516907	GAYAHHVDMTUSCH-SWLSCSKDSA-N	421.479	-0.922	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCC(=O)N[C@@H]2CCOc3ccccc32)C1=O	501664151	JEBXJQCCCUVUKN-CYBMUJFWSA-N	400.391	-0.281	30	20	HBED	
CN1CCN(S(=O)(=O)c2cccc(NC(=O)C(=O)N3CCO[C@@H](C#N)C3)c2)CC1	521590945	YLYFCRZGBYLHCG-HNNXBMFYSA-N	421.479	-0.688	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccnn2C)c1=O	523732868	SDANTCYIHVJQJH-UHFFFAOYSA-N	417.491	-0.958	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H]2CCC(=O)N(C)[C@H]2c2ccnn2C)C1=O	560941888	GQWANHXNICZSAE-IAQYHMDHSA-N	402.411	-0.825	30	20	HBED	
CC#CCCNC(=O)N1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1	681538414	QUFHJNDNKGOMKE-UHFFFAOYSA-N	414.509	-0.237	30	20	HBED	
Cn1c(N)c(C(=O)COC(=O)[C@H]2CCCN2c2ccc(C#N)cc2)c(=O)n(C)c1=O	728348503	OVTSHSSILMZEGH-CQSZACIVSA-N	411.418	-0.067	30	20	HBED	
N#Cc1ccc(N2C(=O)N[C@H](CCC(=O)NS(=O)(=O)N3CCOCC3)C2=O)cc1	747757137	LFARFMFXDIJTCP-CQSZACIVSA-N	421.435	-0.544	30	20	HBED	
CN1C[C@H](NC(=O)C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)CC1=O	749688944	UZYRFOHKDQSVGN-QQJFDMGQSA-N	421.479	-0.215	30	20	HBED	
CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	754804089	WHTBVFPQVYXNDX-ADLMAVQZSA-N	404.427	-0.580	30	20	HBED	
COCc1nc2n(n1)C[C@H](NC(=O)C/N=C1/NS(=O)(=O)c3ccccc31)CC2	758329510	YVWICHZWGFKCRN-LLVKDONJSA-N	404.452	-0.406	30	20	HBED	
Cc1cc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CC(N)=O)c2=O)cnc1Cl	760385892	ZJDZMKIUYYFRFD-UHFFFAOYSA-N	419.894	-0.220	30	20	HBED	
CS(=O)(=O)NC(=O)CCNC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	763457109	OMVOGCXAMJHXQE-UHFFFAOYSA-N	402.454	-0.926	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CN2C(=O)N[C@]3(CCCC(C)(C)C3)C2=O)CC1	769020799	QAXDFRIDOQKBFV-NRFANRHFSA-N	417.510	-0.229	30	20	HBED	
CC(C)(C)OC(=O)N1CC(OCC(=O)[C@H](C#N)C(=O)N2CCS(=O)(=O)CC2)C1	777316359	YLDGEWLDNIOSBS-ZDUSSCGKSA-N	415.468	-0.412	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc3cnccc3c2)c(=O)n1CC(N)=O	782729526	SMSUVJCQGLHXCJ-UHFFFAOYSA-N	419.466	-0.251	30	20	HBED	
C=CCNC(=O)NC(=O)[C@@H](C)OC(=O)Cc1cc(F)c(OC)c(S(N)(=O)=O)c1	915544202	QDBXLJTWZJHPSO-SECBINFHSA-N	417.415	-0.032	30	20	HBED	
CC(=O)NCc1ccc(S(=O)(=O)NCC(=O)N2CC[C@@](O)(CC#N)C2)s1	1638968250	LZTHKEARVBJGPO-HNNXBMFYSA-N	400.482	-0.460	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CC[C@@]2(C1)CN(C(=O)Cn1ccnn1)CCO2	1779064383	IWNOHKLDERPHJN-HXUWFJFHSA-N	401.467	-0.193	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(CCN(C(=O)c4cc(=O)nc5cccnn45)C3)C2)CC1	1780060504	CUYDVFPSHYYBOV-FQEVSTJZSA-N	408.418	-0.163	30	20	HBED	
O=C(/C=N/N1CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3ccnn3)C[C@@H]21	1788601855	SOIXPLVHIPBPOC-BCWUPHOBSA-N	403.487	-0.271	30	20	HBED	
NC(=O)[C@@H](N)CCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C/N=C/c3ccco3)[C@H]2C1	1788677819	BYLSFBLNOKFIHG-ATBQEXRDSA-N	419.482	-0.729	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)C#N)C2	1793309228	AWSZZBDYCTZSDZ-YIYPIFLZSA-N	400.501	-0.546	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(F)(F)C(F)(F)C(=O)O	1793728495	UARMJGAVVGKRBQ-WISYIIOYSA-N	424.347	-0.031	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC)C2	1800456408	PPSNFNHRLPSQFL-OCVGTWLNSA-N	423.466	-0.334	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCc3ccccc3[C@@H]1O)C2	1800773858	KUAFSXRQQHISAO-PVHGPHFFSA-N	412.442	-0.040	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC	1802086954	CRUXBXKPJBIFEZ-OCVGTWLNSA-N	423.466	-0.334	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2)N1CCN(C)CC1	1830059857	HFTWMYKGOKSFHN-DYESRHJHSA-N	421.542	-0.372	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C3=NN(C)C(=O)CC3)CCO2)C1	1832370856	MXIDRBUBFXXKML-MGPUTAFESA-N	420.466	-0.911	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc[n+]([O-])c3)CCO2)C1	1833271097	WSURZZNDYTVOMF-UZLBHIALSA-N	403.435	-0.572	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(OC)nn3C)CCO2)C1	1833438911	JSRPGVUAHBFSIX-QRWLVFNGSA-N	420.466	-0.463	30	20	HBED	
C#CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)CNC(=O)OC)CC2)CC1	1833468764	FJIWUDXSUZXQDV-OAHLLOKOSA-N	408.499	-0.048	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)Cn3cnnn3)CC2)CC1	1834873243	DNDBPARWKDRDRP-HNNXBMFYSA-N	405.503	-0.164	30	20	HBED	
CC(=O)c1cc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)n[nH]1	1835340631	COONMOIXYQWATI-IBGZPJMESA-N	401.423	-0.014	30	20	HBED	
CCNC(=S)NCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)S)CCO2	1840164129	YQPKYBHKYATIPU-LRDDRELGSA-N	404.558	-0.755	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1CC(=O)C1)CCO2	1840834320	GVNBBRVGAZCXFN-HXUWFJFHSA-N	408.451	-0.069	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)[C@@H](C)[C@H]1SC(=N)NC1=O	1847261507	RYHABKVZOPXVMJ-HSEVSBHBSA-N	419.507	-0.151	30	20	HBED	
CC[C@H]1CN(CCNC(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)CCO1	427859163	WXJABCMAIHGPAC-KRWDZBQOSA-N	411.466	0.364	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1	481144388	OYYDMFVZAZEWEL-TZMCWYRMSA-N	414.509	-0.235	30	20	HBED	
N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CCN3C(=O)NC(=O)[C@@H]3C2)CC1	492781301	BSJBQXOQAUWNBO-IRXDYDNUSA-N	414.441	-0.229	30	20	HBED	
CN(C)C(=O)Cn1cc(NC(=O)C(=O)N2CC[C@H](Oc3ccc(C#N)cn3)C2)cn1	590273171	XUOJZPVNRUXQSE-HNNXBMFYSA-N	411.422	-0.144	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@H]2CCN(Cc3ccc(OC)cc3)C2=O)C1=O	604365647	GKZPDJJAUPNCBX-HNNXBMFYSA-N	414.418	-0.111	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CNC(=O)c2ccc3c(c2)OCO3)CC1	729282030	VRGNVHQLLIBFHJ-UHFFFAOYSA-N	400.435	-0.571	30	20	HBED	
COc1ncnc(N)c1C=NNc1ncccc1S(=O)(=O)N1CCN(C)CC1	747633402	YCIGVJZNHPRSTC-UHFFFAOYSA-N	406.472	-0.156	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccccc2OC)c1=O	758054354	KUWLNFAMULAQGJ-UHFFFAOYSA-N	409.467	-0.087	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CCCN2C(=O)CS/C2=C\C(=O)OC)CC1	761033036	PWSBLHGWCREMFM-QINSGFPZSA-N	416.525	-0.949	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)OC1(C#N)CN(C(=O)OC(C)(C)C)C1)c(=O)n2C	774236886	NQUGXJCYYMDYTG-UHFFFAOYSA-N	418.410	-0.510	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(-c2nc(-c3cn(CCO)c(=O)nc3O)no2)c1	904859758	DOOICXFOQBBBAC-UHFFFAOYSA-N	417.403	-0.430	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2cncs2)c(=O)n1Cc1ccon1	1324026855	LMMCHLLOCAPCEU-UHFFFAOYSA-N	417.472	-0.332	30	20	HBED	
CCn1cnnc1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@](F)(C#N)C1	1547628767	OXQPOZNZDVVUNP-NHYWBVRUSA-N	411.467	-0.010	30	20	HBED	
C=CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCS(C)(=O)=O)C[C@@H]21	1784505614	SEILYUGTILXLGI-UGUYLWEFSA-N	402.513	-0.008	30	20	HBED	
O=C1CC[C@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)/C=N/N4CCCCC4)C[C@@H]32)N1	1786677074	XUYSRBQNXGOBFR-HGRLGPAASA-N	405.499	-0.284	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cn3cncn3)[C@H]2C1	1787088741	SIDVPFOGVOWMCL-JYJNAYRXSA-N	405.455	-0.233	30	20	HBED	
C=CCSCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nccnc1C(N)=O)C2	1793821081	GHJGVSSSTYBDSO-DABQJJPHSA-N	405.480	-0.302	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)O	1800755237	UVRBDLXGMYMSOA-RBZJEDDUSA-N	409.483	-0.127	30	20	HBED	
C#CC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)[C@H]1CSCN1C(=O)[C@@H]1CCC(=O)N1)C2	1801601293	GKBBDUKDKIKNQC-AIEDFZFUSA-N	404.492	-0.562	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc(C)[nH]3)C2)C1	1829762241	AIFLGRKGVIQPTH-BBIZLLLXSA-N	417.466	-0.353	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3ncc[nH]3)C2)C1	1831403303	ZQMJABSHZTYMEC-OXQOHEQNSA-N	404.467	-0.163	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCN3CCCC3)C2)C1	1831404253	LLKJXSKXWDWUMA-GHTZIAJQSA-N	407.511	-0.033	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)C3=NNC(=O)C3)C2)C1	1831409609	WGZRFZMTCMNVSQ-IBGZPJMESA-N	408.455	-0.699	30	20	HBED	
NC(=O)c1nccnc1C(=O)N1CCC([C@@H]2CCCCN2C(=O)C#CC(=O)O)CC1	1831669237	NWTXATAINVKXPX-AWEZNQCLSA-N	413.434	-0.103	30	20	HBED	
N#CC1(C(=O)N2CCC(N3CCC(NC(=O)CC[C@@H](N)C(N)=O)CC3)CC2)CC1	1834733448	OCQLDGUTYUOPPD-MRXNPFEDSA-N	404.515	-0.545	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3nccnc3C(N)=O)CCO2)C1	1838330320	BROLNYHJLOEYDJ-XOBRGWDASA-N	417.466	-0.142	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)CCC(N)=O)C3)C2)cc1	1838952564	ASIGCYZAMQKKEK-HXUWFJFHSA-N	400.435	-0.106	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc(O)[nH]3)C2)C1	1839227740	XLFUAXSCYYOTPL-SCLBCKFNSA-N	409.443	-0.014	30	20	HBED	
N#CCc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)CNC(=N)N)C3)C2)cc1	1839362519	YFRMBVSCALAPTO-HXUWFJFHSA-N	414.466	-0.694	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccnn3)C2)C1)C(F)(F)F	1839892333	HUVMMJYIZJPHOK-OAHLLOKOSA-N	403.361	-0.147	30	20	HBED	
Cc1nsc(N2CCN(C(=O)CCn3cc(S(N)(=O)=O)cn3)CC2)c1C#N	461199466	TXAKHNWHQUDFTG-UHFFFAOYSA-N	409.497	-0.094	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)cc1F	489270796	RQMVUTPPMPRYQP-HUUCEWRRSA-N	403.457	-0.527	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(CCN3[C@H](C)CC[C@H]3C)CC2)C1=O	521465020	LFGFDNOLAODKQB-HZPDHXFCSA-N	405.499	-0.020	30	20	HBED	
COCCN1CCC[C@@H]1CNC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1	557493368	OPYWMZGMYYVBSJ-QGZVFWFLSA-N	400.483	-0.171	30	20	HBED	
COC(=O)[C@@H]1CCO[C@H]1C1CCN(C(=O)C(=O)Nc2ccn(CCC#N)n2)CC1	577968214	CSJCAPROUMJXRF-ZBFHGGJFSA-N	403.439	0.552	30	20	HBED	
CN(C)C(=O)CN1CCC(NC(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	580382389	SCALBZBZQULKPZ-UHFFFAOYSA-N	407.496	-0.495	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NCC[C@@](O)(c1nccn1C)C(F)(F)F)[C@H]1CCCO1	787066201	FOIPUFSGYFUJTF-HWWQOWPSSA-N	402.373	-0.027	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)C(=O)N1CCN(c2ccc(C#N)nc2)CC1	801285940	GDTMXFKIPVTAOL-CYBMUJFWSA-N	403.468	-0.298	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@H](Cc2cnc[nH]2)NC(=O)CC(C)C)CC1	810352047	FVIQSGKGUADADV-SFHVURJKSA-N	416.526	-0.233	30	20	HBED	
CN(CCCNC(=O)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O)S(C)(=O)=O	917150620	YDLWSGQLGCYMTC-GOSISDBHSA-N	421.479	-0.277	30	20	HBED	
CC(=O)N[C@H]1CCCN(C(=O)COC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1	918817155	KKVSPTCBZDPWEC-HNNXBMFYSA-N	422.463	-0.493	30	20	HBED	
CC(C)NC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1288245124	ZSXNRQZWEWVMRG-GJZGRUSLSA-N	400.487	-0.070	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](O)N3CCOCC3)C2)C1)C(F)(F)F	1779097860	YUTURKJNFYUNMB-ZBFHGGJFSA-N	407.389	-0.415	30	20	HBED	
O=C1C[C@H](C(=O)N2CCO[C@@]3(CCN(C(=O)/C=N/O[C@H]4CCCCO4)C3)C2)CCN1	1779104527	BEFXVICVSHZAQA-CEGVDTJTSA-N	422.482	-0.129	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CCO[C@@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1	1779134327	FNKINOLDYSIODR-HRYJJRBTSA-N	411.480	-0.037	30	20	HBED	
COCCn1ccc(C(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)C#CC(=O)O)C2)n1	1782010537	YKUFDPCCXKFGOV-OXQOHEQNSA-N	418.450	-0.255	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)CNC(=S)NCC)C2)C1	1782642382	WIDFDOASFAGCJG-VOFKWLDRSA-N	423.539	-0.841	30	20	HBED	
COc1cncc(CCC(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)c1	1783557423	MAMYXSOKPYSRJS-HXUWFJFHSA-N	401.419	-0.059	30	20	HBED	
N#CC1(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C[C@H]4NC(=O)NC4=O)[C@H]3C2)CCC1	1785155781	XPVOAKFSPDZTKX-FQUUOJAGSA-N	403.439	-0.742	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CC[C@H](N)C(N)=O)[C@H]3C2)c1	1786890544	WURANZSUTLAVPY-YXWQFLTLSA-N	402.455	-0.928	30	20	HBED	
COC(=O)NCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/N3CCCCC3)[C@H]2C1	1788606278	GUYDTGIUXPTUIC-LSMWYUCKSA-N	409.487	-0.206	30	20	HBED	
N#CC1(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)[C@@H](O)N4CCOCC4)[C@H]3C2)CCC1	1788653879	BGCGXFQDZGEIHT-NBOOPKSLSA-N	406.483	-0.689	30	20	HBED	
CC(C)(C#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1cccc([N+](=O)[O-])c1=O)C2	1792636014	BOEPUUWWRYDYRJ-YWVIFJGQSA-N	417.422	-0.104	30	20	HBED	
N#Cc1cccc(CCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CN2CCNC2=N)C3)c1	1792830834	AOCCASJLYQJWNM-RMFSNUHRSA-N	424.505	-0.080	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2	1797967734	SCONOHAXHHMVGA-GBTVWABOSA-N	420.466	-0.561	30	20	HBED	
CSCC[C@@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1801027818	GCGXBDWXCBSVFQ-QKPAOTATSA-N	412.556	-0.028	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@@H](CNC(=O)COCCO)[C@H]1c1cccnc1	1808591553	VCTUSNVZLDOMAF-FOGAVDIQSA-N	416.478	-0.045	30	20	HBED	
COC(=O)CSCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830050565	MIPCZFSFCFOVKZ-SFHVURJKSA-N	413.496	-0.101	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CCCCN3C)CCO2)C1	1830765301	NNSXHDAJXZYZIM-LQWHRVPQSA-N	407.511	-0.035	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCOCC3)C2)C1	1832451999	ONOAFDFIWBFKAK-LJQANCHMSA-N	413.540	-0.306	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)CCc4nc(N)n[nH]4)C3)C2)CC1	1835344364	AHLSGXFQEOSVHG-SFHVURJKSA-N	403.443	-0.920	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CC[S@](=O)CC)CCO2)C1	1837234599	ISDXOEMXSQIREN-HNDADQJNSA-N	414.524	-0.360	30	20	HBED	
Cn1nncc1C(=O)N1CCOC[C@@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837561451	LWBADQXZPLONMT-MVHAPSEQSA-N	416.438	-0.403	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838733194	SFVKCJIEUUCLKN-QRWLVFNGSA-N	400.435	-0.005	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCC(=O)N3)C2)C1	1839223799	IMNFOTKWQWNXAU-SPYBWZPUSA-N	410.471	-0.478	30	20	HBED	
Cc1cc(C)n(CCC(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)n1	1840348365	MHFJWNBGAKQVRT-HXUWFJFHSA-N	418.450	-0.566	30	20	HBED	
N#Cc1ccc(OC(F)F)c(NC(=O)C(=O)N2CCN3C(=O)C(=O)NC[C@H]3C2)c1	441998509	JOWGBNWKEPNQQH-JTQLQIEISA-N	407.333	-0.733	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)Nc3cccnc3-n3cncn3)CC2)c1C#N	472873831	KUESOGLHJRXHDD-UHFFFAOYSA-N	420.437	-0.137	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCC1(OCCO)CCOCC1	506608324	VYOKDKJPROHVBH-AWEZNQCLSA-N	411.480	-0.101	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCCN(C(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)C1	531964935	OXODUFRUPPXLKA-IUODEOHRSA-N	414.509	-0.235	30	20	HBED	
Cn1c(=O)c2ccc(C(=O)N3CCN(c4ccc(C#N)cn4)CC3)nc2n(C)c1=O	604195817	RCGFETCWBFXJNR-UHFFFAOYSA-N	405.418	-0.139	30	20	HBED	
N#C[C@@H](C(=O)[C@H]1CCCN(C(=O)N2CCCC2)C1)C(=O)N1CCS(=O)(=O)CC1	732908805	RXBGLYNKOUCIEI-GJZGRUSLSA-N	410.496	-0.120	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(N3CCOCC3)cc2)CC1	749667842	ZRDNRVDTGCXJDG-UHFFFAOYSA-N	415.494	-0.092	30	20	HBED	
CNS(=O)(=O)c1cccc(CNC(=O)C(=O)NCCNc2ccc(C#N)cn2)c1	787849641	BWJDFRFQWJUREB-UHFFFAOYSA-N	416.463	-0.294	30	20	HBED	
N#C[C@@H]1CN(c2nnc(CN3CCCC3=O)n2CCC(=O)N2CCOCC2)CCO1	1505326858	ZZALPBPSHWERIE-OAHLLOKOSA-N	417.470	-0.622	30	20	HBED	
CCC(CC)NC(=O)c1nnc(N2CCO[C@H](C#N)C2)n1CC(=O)N1CCOCC1	1545929290	VXKNWMLDUUVRBZ-OAHLLOKOSA-N	419.486	-0.216	30	20	HBED	
CCOCc1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1CCS(=O)(=O)N(C)C	1548175986	QYXPVUKFSYMWEP-OAHLLOKOSA-N	411.532	-0.117	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1779105572	FFISNDQMFXARIG-VFWWYGBASA-N	410.471	-0.130	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@@H]3NC(=O)NC3=O)[C@H]2C1	1785150725	MKTQPSYLXADSQV-YTFOTSKYSA-N	422.482	-0.863	30	20	HBED	
CC(=O)N1CCN(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C4(C#N)CC4)[C@H]3C2)CC1	1786695659	GTYDNFCKGVPEPW-BZSNNMDCSA-N	417.510	-0.566	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@H]3CCCCO3)C[C@@H]21	1791077181	NZAXJCOVMYVCPO-YCUGTILBSA-N	407.423	-0.417	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCS(C)(=O)=O)[C@H]2C1	1791768070	FMGNNBPMPAGHBZ-VGWMRTNUSA-N	402.513	-0.008	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CCC(=O)N1	1795392161	IUQLXKQSKRZBSJ-UIVXKWKOSA-N	412.446	-0.195	30	20	HBED	
C#CCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](Cc1cnc[nH]1)NC(C)=O)C2	1800996036	BNPSYHQKAQVHAM-YNVMFWSZSA-N	415.494	-0.150	30	20	HBED	
C#CCCC(=O)N1CC[C@@H](CNC(=O)c2cc(=O)n3[nH]nnc3n2)[C@H]1c1cccnc1	1807949785	DNEJZYMSBLNQTO-KBXCAEBGSA-N	420.433	-0.059	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)C(=O)c1ccccc1)CCO2	1834708052	SSTBMLOJPVZZQW-FQEVSTJZSA-N	400.387	-0.586	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)Cn4cnnn4)C3)C2)cc1	1838950431	UXVAHSMKHILWHQ-LJQANCHMSA-N	411.422	-0.685	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3C[C@H](O)CN3)C2)C1)C(F)(F)F	1839893851	TVKJBEKAAXPEPN-XEZPLFJOSA-N	407.389	-0.716	30	20	HBED	
CCc1cnc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)s1	1840042440	VQJHLBPCZHDUAG-SFHVURJKSA-N	407.448	-0.137	30	20	HBED	
C=CCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cn4[nH]cnc(=O)c4c3C)C2)C1	1840174078	GTLLVMYBVHVJMB-HXUWFJFHSA-N	415.450	-0.023	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CN3CC(=O)NC3=O)C2)C1	1840291737	CUNOVUIBYUVRHC-HXUWFJFHSA-N	420.466	-0.812	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)CCN2C(=O)C=CC2=O)C1	1841755602	SPDHUFDLWOKCCS-PLNGDYQASA-N	400.435	-0.637	30	20	HBED	
N#C[C@@H]1COCCN1CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	471241684	GNMWJUFALLAYDM-OAHLLOKOSA-N	423.451	-0.348	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)N1CCN(C(=O)Cn2cnnn2)CC1	481390846	DZBDJUOPKSQDQH-UHFFFAOYSA-N	421.425	-0.190	30	20	HBED	
CNS(=O)(=O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	508228705	FGQHDHIZAOSFBK-LBPRGKRZSA-N	414.509	-0.235	30	20	HBED	
C=CCn1c([C@@H]2COCCO2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1	508910443	CJOOVTVQYRNBAN-HNNXBMFYSA-N	420.470	-0.941	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@@H](C)[C@@H]3CN(C)CCO3)CC2)c1C#N	589138908	KLZBDXBBBKDYMB-HOCLYGCPSA-N	403.487	-0.916	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2ccc(S(N)(=O)=O)s2)cc1	603453000	LOCLIJYBIADDHS-UHFFFAOYSA-N	414.490	-0.138	30	20	HBED	
Cc1ccc(C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1S(=O)(=O)NCC#N	609411988	JJBZLVHGTNLSSU-UHFFFAOYSA-N	414.509	-0.096	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccc(CS(=O)(=O)NC)cc2)C1=O	664851273	RJJLNQSFPKAETG-UHFFFAOYSA-N	408.436	-0.671	30	20	HBED	
CCN(CCC#N)C(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1	734037568	AFWFHNBOYSJGAT-ZDUSSCGKSA-N	422.463	-0.008	30	20	HBED	
CN1CC[C@H](NC(=O)C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)C1=O	739127804	SMTLDSXWQDOXCH-MYVXHDQYSA-N	421.479	-0.215	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2c(C3CC3)nc3sccn23)c(=O)n(C)c1=O	755804382	MDXHHIAFKSESGD-UHFFFAOYSA-N	408.465	-0.017	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(C[C@H](O)c2ccc(S(C)(=O)=O)cc2)CC1	761031755	BXHZWCRVJHNHFL-INIZCTEOSA-N	401.510	-0.791	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)N1CC[C@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1779176900	NGNNTXVTWDRQFX-XOBRGWDASA-N	414.466	-0.025	30	20	HBED	
CC(C)NC(=O)OC(C)(C)C(=O)N1CC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1781024208	RSJBBESWXFBHKH-IBGZPJMESA-N	409.439	-0.183	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@H](C)[C@@H]1SC(=N)NC1=O)CCO2	1783896110	XUYFLLHUWHFZNJ-INLINHOESA-N	400.526	-0.063	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](C)S)C2)C1	1783896840	DDMATDQYHTZFFK-PNPHSEOMSA-N	409.512	-0.395	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCC#N)C[C@@H]21	1784442058	WZXRMSIBTKUTIP-AJNGGQMLSA-N	400.501	-0.402	30	20	HBED	
C[C@H](Oc1cccnc1)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1	1791077917	MKPNAYDJBYTBFX-OTRWWLKZSA-N	401.419	-0.083	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](CCC)NC(C)=O)C2	1792491484	YRWAIQQGSCKCRD-UWQQVIHYSA-N	420.510	-0.261	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccnc1C(N)=O	1794266090	QRHBFLUZMUFBQK-AYDFFVQHSA-N	402.451	-0.025	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(O)nn3)C2)C1	1831422093	ZXYPVICOMFDMSR-AUUYWEPGSA-N	406.439	-0.157	30	20	HBED	
Cc1nc(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H](C)S)C3)C2)c(=O)[nH]c1C	1833391254	SXCAWGQVSAWXEF-ACJLOTCBSA-N	410.496	-0.225	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(O)n(C)n3)CCO2)C1	1833407018	DGEUIOOJQWSPMU-YWZLYKJASA-N	422.482	-0.231	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)n[nH]3)C2)C1	1839225087	XIELIFGTMRKTBP-UGSOOPFHSA-N	409.443	-0.014	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCn3cncn3)CCO2)C1	1840357093	NHEWEGPMISSFTJ-APWZRJJASA-N	405.455	-0.837	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1)n1cnnn1	1840480213	KOFVWXLAOGBTFQ-KSSFIOAISA-N	403.443	-0.616	30	20	HBED	
O=C1CN(CC(=O)N2CCCC23CN(C(=O)/C=N/O[C@@H]2CCCCO2)C3)C(=O)N1	1841891760	GCYNZJKMTTUKPE-UIRAKXSFSA-N	407.427	-0.729	30	20	HBED	
CCCCn1c(N)c(N(CCOC)C(=O)[C@H](C)N2CCO[C@H](C#N)C2)c(O)nc1=O	436119403	CPUOEAUQRNINBB-UONOGXRCSA-N	422.486	-0.077	30	20	HBED	
Cc1onc(CC(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)c1C#N	499533057	JKJPDWRDMJBHQO-STQMWFEESA-N	411.484	-0.105	30	20	HBED	
CN1CCN(S(=O)(=O)c2ccccc2CNS(=O)(=O)N(C)CCC#N)CC1	522629907	MUYNNKBYXPXHNC-UHFFFAOYSA-N	415.541	-0.197	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@H]2C[C@H](O)CN2Cc2ccccc2)C1=O	535629152	UJWQQSVJFYGTDF-HOTGVXAUSA-N	400.435	-0.285	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)N1CCO[C@@H](CNC(C)=O)C1	541364156	ZEGDOFCYEXYJNH-HNNXBMFYSA-N	404.423	-0.115	30	20	HBED	
CS(=O)(=O)N[C@H]1CCN(C(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)C1	542071657	QOMRGHVNUDNNQD-LBPRGKRZSA-N	420.426	-0.028	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1CCOCC	551920419	QKVSBDVLXVQUDK-UHFFFAOYSA-N	401.492	-0.207	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)N2CCN([C@H](C)C(=O)N3CCCC3)CC2)CC1	568896652	IMUXKCBVTHTFOB-QGZVFWFLSA-N	405.543	-0.092	30	20	HBED	
CN(CCN1CCOCC1)C(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	579397437	QPIHDPWUOWHMMG-SFHVURJKSA-N	413.478	-0.434	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2sccc2OC)c(=O)n1CC(N)=O	581919210	LRBZZSXGDWKUHU-UHFFFAOYSA-N	404.473	-0.730	30	20	HBED	
C[C@H](NC(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O)[C@@H]1CN(C)CCO1	588869889	UNNRWTAEVLGCSU-WBAXXEDZSA-N	413.478	-0.389	30	20	HBED	
CCS(=O)(=O)NCCS(=O)(=O)NC1CCN(c2ccc(C#N)cn2)CC1	610679193	GVQLFWRDQULTSL-UHFFFAOYSA-N	401.514	-0.219	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC[C@H](NS(C)(=O)=O)C1	610798713	UJVHINLBBXLCQC-OCCSQVGLSA-N	414.509	-0.235	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)C1=O	726042426	CBIUWYHSFXQJCG-UHFFFAOYSA-N	403.347	-0.084	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@@H](C)C(=O)N2CCC[C@H](C(=O)OCC)C2)C1=O	726043916	VTYYRKNXSQCOCU-STQMWFEESA-N	423.422	-0.303	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)N(CC)C3=O)CC1	728530426	DPPXVWXTTMCUKL-UHFFFAOYSA-N	418.475	-0.642	30	20	HBED	
CCOC(=O)C(=O)N1CCN(C(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)CC1	735928843	SVEBQGIIIGABER-UHFFFAOYSA-N	407.448	-0.293	30	20	HBED	
Cn1cnc(S(=O)(=O)NCC(=O)O[C@H]2CCN(c3sccc3C#N)C2=O)c1	756454055	YGATURMEKYINCX-NSHDSACASA-N	409.449	-0.020	30	20	HBED	
COCCn1c(-c2cccc(C#N)c2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1	802490784	UWGZUHJLUOXEBF-UHFFFAOYSA-N	422.453	-0.202	30	20	HBED	
COCCOCc1ccc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1	807979259	OZZKMUDYEAEDAM-UHFFFAOYSA-N	410.452	-0.441	30	20	HBED	
Cn1cc(S(=O)(=O)NN=CC(C)(C)NC(=O)OC(C)(C)C)c(=O)n(C)c1=O	814883113	ASAGEVRNIQYNQW-UHFFFAOYSA-N	403.461	-0.349	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)N2CC[C@@H](C(N)=O)C2)cc1	918430736	NFTSOUXHVVHVGP-DMJQWXIHSA-N	421.479	-0.228	30	20	HBED	
CS(=O)(=O)CC1(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)CC1	1505128443	XJWNDPMSHAWQBS-CHWSQXEVSA-N	408.484	-0.217	30	20	HBED	
Cc1nc(N2CCN(C(=O)CC/N=C3/NS(=O)(=O)c4ccccc43)CC2)n[nH]1	1640578347	IIGUXEVUPVCFSL-UHFFFAOYSA-N	403.468	-0.109	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)c3ccc4nc(CO)[nH]c4c3)C2)C1	1777707406	WUIPMAZPIMMDNY-FQEVSTJZSA-N	412.402	-0.413	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)S)[C@H]2C1	1791266831	KMSKGGOQDVDTHL-UUAYOZFRSA-N	423.539	-0.245	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCOC1=O	1793165178	JOILPYGUZMVDST-XOIINTDNSA-N	409.439	-0.462	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1797942346	YPXMWIVHUFZJFI-CFARDIHPSA-N	422.482	-0.204	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1803587678	ILYMVMXUZRYXOU-SIIHOXLZSA-N	421.475	-0.144	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1CCN(C(=O)CNC(=N)N)[C@@H]1c1cccnc1	1807145255	IGHCDVRHLWTJAM-DOTOQJQBSA-N	414.514	-0.148	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(CN(C(=O)CC(=O)NC)CCO2)C1	1831276237	LCFGFIXJCXZUPG-LJQANCHMSA-N	411.455	-0.912	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)nc(O)n3)C2)C1	1831425905	WRXASOHVHREPNH-DJJJIMSYSA-N	422.438	-0.451	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CN1CCCC1=O)CCO2	1835406289	YTYLUOLLHVNRRH-IBGZPJMESA-N	411.524	-0.016	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnc(O)[nH]3)CCO2)C1	1838067806	HSSNCKJOOHQKBZ-AUUYWEPGSA-N	408.455	-0.242	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CNC(=O)C3)C2)C1	1839890282	RJSZRYNUTFSKEO-CXAGYDPISA-N	401.410	-0.210	30	20	HBED	
COC(=O)c1cn(C2CN(C(=O)CS(=O)(=O)Cc3ccc(C#N)cc3)C2)nn1	500516620	QOFIYCRAAXBRQW-UHFFFAOYSA-N	403.420	-0.065	30	20	HBED	
Cn1c(-c2cccc(C#N)c2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1	507837000	KIACLJZCQUHHLS-UHFFFAOYSA-N	409.450	-0.139	30	20	HBED	
CCN(CCNS(=O)(=O)N(C)[C@@H](C)CC#N)S(=O)(=O)N(C)[C@H](C)CC#N	509241212	SZXWIKIFGHVHKF-UONOGXRCSA-N	408.550	-0.145	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)c(F)c2)c(=O)n1CC(N)=O	524281030	CAJDBPJYROPUSB-UHFFFAOYSA-N	416.434	-0.652	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(CC(N)=O)CC3)CC2)cc1	532349730	GIFIZTLWUUJNOQ-UHFFFAOYSA-N	419.507	-0.412	30	20	HBED	
CCNS(=O)(=O)[C@@H]1CCN(C(=O)c2ccc(C)c(S(=O)(=O)NCC#N)c2)C1	540018370	PZQROTXAHWOALF-CQSZACIVSA-N	414.509	-0.049	30	20	HBED	
Cn1cnc(S(=O)(=O)NCC(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)c1	558569105	GAOJXJBWHFGREM-OAHLLOKOSA-N	416.463	-0.513	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)cc1	598952798	HCUSMGLEAFZMOX-MRXNPFEDSA-N	406.464	-0.314	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCCCN2C(=O)NC3(CCCCC3)C2=O)C1=O	623216483	NCPJKNIPVJMVHD-UHFFFAOYSA-N	419.438	-0.276	30	20	HBED	
C#CCNC(=O)CN1CCN([C@@H](C)C(=O)N2CCN(C(=O)c3ccco3)CC2)CC1	728572367	BAHWIDLCVKVAGI-KRWDZBQOSA-N	415.494	-0.681	30	20	HBED	
COC(=O)C[C@H](NC(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21)C(=O)OC	742512893	XMOFCOPVWQOXFD-JQWIXIFHSA-N	411.436	-0.275	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCC(=O)NCC(=O)NC(C)(C)C	767628057	OVFVTXDMRKBHEF-GFCCVEGCSA-N	424.479	-0.201	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)NCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)[C@@H]1CCCO1	793825683	HRCASWDODPWRDK-CABCVRRESA-N	422.482	-0.521	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCC[C@](C)(O)c2ccccc2)CC1	807504768	RRXRXNIWMMZULQ-NRFANRHFSA-N	402.495	-0.153	30	20	HBED	
CCn1cc(C#N)c(=O)n(CC(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)c1=O	915794660	MHEQIRYCECZFJQ-IBGZPJMESA-N	410.390	-0.600	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)Cc2c(C)nc(-c3ncccn3)nc2O)CC1	1318462033	OXGRMFFVAKFRLG-UHFFFAOYSA-N	423.477	-0.226	30	20	HBED	
CCS(=O)(=O)NCCn1c([C@@H]2CCOC2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1617395962	OYNCHPOGSVGLSR-ZBFHGGJFSA-N	423.543	-0.102	30	20	HBED	
Cc1cn(CC(=O)N2CC[C@@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)c(=O)nc1O	1785354076	UVZIXNNXGLXJSV-LJQANCHMSA-N	401.423	-0.609	30	20	HBED	
CC(C)(C)OC(=O)NC[C@H](O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CC#N)[C@H]2C1	1786362316	OGYFQGPFMZWANJ-AJNGGQMLSA-N	410.471	-0.235	30	20	HBED	
C=CCOCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1C(=O)CNC1=O)C2	1793348448	ZQWHZZWZTWQVAY-ZSBFGKGUSA-N	408.455	-0.889	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)[C@H]1SC(=N)NC1=O)C2	1793355755	QAFCDSONEAJUDR-PLJUSGQGSA-N	424.523	-0.030	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CN1CCS(=O)(=O)CC1)C2	1793563013	ZRYGSCUECLSORH-NXOAAHMSSA-N	411.524	-0.607	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCN(C)CC1	1797237727	BYHJZSTYZGBTPX-VXIBKDFQSA-N	409.531	-0.376	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@H]1CCN(C(=O)CN2CCNC2=N)[C@@H]1c1cccnc1	1803542515	GNNMXPAFDLTOOJ-SZVBFZGTSA-N	412.494	-0.034	30	20	HBED	
COC(OC)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)ON=C(C)C)C2)C1	1831038927	WYPLIEURQZOJAG-KSSFIOAISA-N	401.460	-0.137	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)COCCO)CCO2)C1	1839194693	KSFYEAKOZQNURB-DNVCBOLYSA-N	400.472	-0.975	30	20	HBED	
C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1	467286382	UIBQFOQQBGXBCN-CQSZACIVSA-N	403.487	-0.320	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)NC[C@@]2(N3CCOCC3)CCSC2)C1=O	480003233	WNSPRXWKEIXLLU-BEFAXECRSA-N	410.540	-0.444	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CCC[C@H](C(=O)NC(C)C)C2)CC1	557374757	NFFOWIIOPLAYDT-IRXDYDNUSA-N	421.542	-0.368	30	20	HBED	
CS(=O)(=O)NCCC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	603514304	AMIVDQWFTZNCSJ-UHFFFAOYSA-N	400.482	-0.670	30	20	HBED	
COc1cccc(C=c2sc(=C(C#N)C(=O)N3CCCC3)n(CC(N)=O)c2=O)c1	608911744	OZNMNAUELALVJF-UHFFFAOYSA-N	412.471	-0.471	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(CC)s2)c(=O)n1CC(N)=O	609416495	JRKZIPFUBQTRRX-UHFFFAOYSA-N	402.501	-0.176	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccc(OCC(N)=O)c(OC)c2)C1=O	623221837	GMHLGNUMVFTURJ-UHFFFAOYSA-N	404.379	-0.848	30	20	HBED	
O=C(CN1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1)NC1CC1	744315219	WWQPLCWEGRLVJL-UHFFFAOYSA-N	405.480	-0.852	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2ccc(Br)nc2)c(=O)n(C)c1=O	756895783	WKCAEGTUCRCBMW-UHFFFAOYSA-N	402.230	-0.446	30	20	HBED	
C=Cn1cc(C=c2sc(=C(C#N)C(=O)N[C@H](C)COC)n(CCOC)c2=O)cn1	772280634	YVTVVVIMYWQWKN-CYBMUJFWSA-N	417.491	-0.493	30	20	HBED	
N#Cc1ccc(N2C[C@H](C(=O)NCCC(=O)N[C@H]3CCS(=O)(=O)C3)CC2=O)cc1	1318158890	WQYOTIQJOIJCJT-CABCVRRESA-N	418.475	-0.279	30	20	HBED	
C[C@H](C#N)CN(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CC(=O)N1CCOCC1	1760689245	UZJXOXXWYIAEJS-CHWSQXEVSA-N	413.504	-0.657	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC3(O)CCCCC3)[C@H]2C1	1788637747	WESSZNUIWAXIKV-OWSLCNJRSA-N	405.495	-0.201	30	20	HBED	
COc1cccc(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)n1	1791072701	WBAKJBLEKBZTBP-BPUTZDHNSA-N	401.419	-0.300	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@@](C)(O)CC(=O)O)[C@H]2C1	1791280597	NYCDRCPIVHOJDJ-TYNWYWJLSA-N	410.467	-0.380	30	20	HBED	
O=C(Cn1ccnn1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1795891535	WNTOGLGIEMSMEH-BUYPDWFPSA-N	406.443	-0.603	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C/N=C/c1ccco1	1797839069	GPDLBUAILPTHOH-SPLGDIPCSA-N	421.450	-0.096	30	20	HBED	
COc1ccc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C(=O)N(C)C)C3)c(C#N)c1	1799237510	PHONWJPRLAXCHX-HGKCTWBKSA-N	414.462	-0.213	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)CCC(N)=O)C4)c2c1	1799885599	QJIBYCYGZIRXPX-IVWMJMPLSA-N	410.434	-0.097	30	20	HBED	
C=C(C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](O)N1CCOCC1)C2)C(F)(F)F	1800551185	LXQUYNGCEIYFNN-QVHKTLOISA-N	407.389	-0.655	30	20	HBED	
C[C@@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](CO)NC(=O)OC(C)(C)C)C2	1800986148	YEMNTPKXUWLKIW-PEBLQZBPSA-N	417.528	-0.220	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)/C=C\C(=O)NCC=C)CCO2)C1	1829762664	MXGBMRCRPDHJSQ-ZVYDBLGCSA-N	419.478	-0.661	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCCOC)CCO2	1830472556	PCRCWZJLAKVVIR-PXDRNWIDSA-N	409.483	-0.272	30	20	HBED	
COC(=O)[C@@H]1CC[C@@H](C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)C1	1830717837	LYRRTKWMDAIXEC-STXHMFSFSA-N	422.434	-0.880	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CC2(CCCN2C(=O)CNCP(=O)(O)O)C1	1842874242	OLMLQWGUEAPSHJ-VCHYOVAHSA-N	401.404	-0.614	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)N1CCCN(S(=O)(=O)N(C)C[C@@H](C)C#N)CC1	409579042	VBKBOYQHGIAYCK-GASCZTMLSA-N	420.561	-0.333	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)Nc1cnn(CC(=O)N2CCN(C)CC2)c1	410158858	JYDMLTSIHVPZIX-UHFFFAOYSA-N	413.504	-0.824	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cnn(Cc3ccncc3)c2)CC1	446733775	HMJHUYOBLGPJNP-UHFFFAOYSA-N	411.466	-0.289	30	20	HBED	
C[C@H](NS(=O)(=O)c1cnn(C)c1)C(=O)N1CCN(c2nccnc2C#N)C[C@@H]1C	465191101	JRVCMVKOAXCUPA-STQMWFEESA-N	418.483	-0.514	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)cc1F	489270797	RQMVUTPPMPRYQP-LSDHHAIUSA-N	403.457	-0.527	30	20	HBED	
C[C@@H](Oc1ccccc1C#N)C(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	514496619	NGZFWYSKIHIZPU-OAHLLOKOSA-N	400.435	-0.145	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCS(=O)(=O)c2ccccc2)CC1	550932873	YDHZYHHHFFGATP-UHFFFAOYSA-N	422.507	-0.977	30	20	HBED	
COCCCNC(=O)[C@@H](C)N1CCN(C(=O)C(=O)NCc2cccc(C#N)c2)CC1	556035179	HRNAWBKUYJVGEW-MRXNPFEDSA-N	415.494	-0.140	30	20	HBED	
C[C@@H]1COCCN1CCNC(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	577381101	JILIUKFASGMODB-CRAIPNDOSA-N	413.478	-0.388	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCCN(C)S(C)(=O)=O	610798741	WUEJEGMYIPZIEX-LBPRGKRZSA-N	402.498	-0.377	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)N2CCc3cc(OC)c(OC)cc3C2)CC1	728572714	BAAUPLPYVZQYTI-UHFFFAOYSA-N	414.506	-0.045	30	20	HBED	
C#CCOc1cc(F)ccc1NC(=O)C(=O)N1CCN(C(=O)C(=O)NC2CC2)CC1	743886753	AVBVVKNWEABHAK-UHFFFAOYSA-N	416.409	-0.274	30	20	HBED	
C#C[C@@H](CC)NC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	760528582	CXGDOYOARKQJLG-JSGCOSHPSA-N	409.464	-0.102	30	20	HBED	
C=C(C)CN(CC)C(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1c[nH]c(C(N)=O)c1	762914587	WHATXWOBNNKDOC-NSHDSACASA-N	400.457	-0.252	30	20	HBED	
CN1CCC[C@@H]1C(=O)N1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	766338322	HWSTXASQLWXFJN-OAHLLOKOSA-N	419.507	-0.510	30	20	HBED	
CC(=O)NCCN(C(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21)[C@H](C)C(=O)O	781135169	QCPIFHFHAXAZJV-GFCCVEGCSA-N	424.479	-0.057	30	20	HBED	
Cn1ncc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1	792519899	VADAMQOENZXAGE-UHFFFAOYSA-N	418.435	-0.623	30	20	HBED	
C#CCNc1nc(NC[C@H]2CN(C)CCN2C)nc(NC[C@H]2CN(C)CCN2C)n1	804446336	DQETYEONTSGPSP-IRXDYDNUSA-N	416.578	-0.768	30	20	HBED	
O=C(NCCCO)C1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	1319264969	MEFHZLVWUOJBAU-UHFFFAOYSA-N	408.480	-0.538	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)c3cc(O)cc([N+](=O)[O-])c3)C2)C1	1781940303	GEAZIWUVNGDARN-SFHVURJKSA-N	403.347	-0.168	30	20	HBED	
C#CCCC(=O)N1CC[C@@]2(C1)CN(C(=O)c1n[nH]c3c1CS(=O)(=O)C3)CCO2	1785422391	DZWRESGEOOHYTD-GOSISDBHSA-N	406.464	-0.305	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1cc(C)n(C)n1)C2	1792484377	FTWCCIQLHHBEDI-PFIYSYJPSA-N	415.494	-0.281	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)Cn1ccnc1)C2	1792491327	LISOTFWJZZELDJ-GUVABKHZSA-N	415.494	-0.033	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)C#N	1792634866	AZVPJIIREGVTLE-CRWXNKLISA-N	410.471	-0.031	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc2cccnn2n1	1798419001	OVFWFFCPHAOLKT-XTLOUAGDSA-N	424.461	-0.209	30	20	HBED	
C[C@@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1CCN(S(C)(=O)=O)CC1)C2	1800985703	NTYCKAXHNWQAJW-REBRKWNGSA-N	419.569	-0.434	30	20	HBED	
C#CC(=O)NC[C@H]1CCN(C(=O)CN2CCS(=O)(=O)CC2)[C@@H]1c1cccnc1	1812524993	HRHPQAZLMJKZBM-VQIMIIECSA-N	404.492	-0.549	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C(=O)O)ncn3)CCO2)C1	1833496258	JXGWWKJCHHPJJI-DIFFPNOSSA-N	410.452	-0.437	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCc3cnn(C)c3)CCO2)C1	1835986073	KEKSJOJDMSXMJX-UTKZUKDTSA-N	418.494	-0.153	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C3=NNC(=O)C3)C2)C1	1839227446	QXWOFQIAZYZJTM-SCLBCKFNSA-N	409.443	-0.880	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@]3(CN(C(=O)COc4ccc(O)nn4)CCO3)C2)C1	1839667497	UJALBUFBVJTXRJ-FQEVSTJZSA-N	418.450	-0.016	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCC(=O)N3)C2)C1	1839887787	HORSRNAZHQESFD-CXAGYDPISA-N	401.410	-0.067	30	20	HBED	
COc1ccsc1C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840042254	JAWPQBYDQWIVCB-SFHVURJKSA-N	408.432	-0.085	30	20	HBED	
C[C@@H](Nc1ccccn1)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840042479	XCDIQWRESZGRMO-QRWLVFNGSA-N	416.434	-0.574	30	20	HBED	
CCN(CCC#N)S(=O)(=O)N[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)NC)c1	410163177	WZMDAIWHBYPNBH-LBPRGKRZSA-N	417.513	-0.008	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(OC[C@@H](O)CN(C)C)cc2)C1=O	426872227	UPURGLVVZHVFGQ-AWEZNQCLSA-N	404.423	-0.097	30	20	HBED	
N#Cc1cc(F)c(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c(F)c1	444036809	YZCGDPSAXZHEOD-KBPBESRZSA-N	421.447	-0.387	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC[C@]2(C1)NC(=O)NC2=O	447748101	VYWJNNWDQFGIDW-PIGZYNQJSA-N	405.436	-0.574	30	20	HBED	
Cc1c(C#N)cccc1NC(=O)C(=O)N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1	467140086	WIDTXBYJIGNUBS-UHFFFAOYSA-N	411.422	-0.706	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCCc2c(C)nn(C)c2C)CC1	507128442	RYAGXSXCBGUJRQ-UHFFFAOYSA-N	404.515	-0.468	30	20	HBED	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C(=O)NCC(=O)NCC#N	508943556	YLNPILPMSFGYAT-UHFFFAOYSA-N	421.479	-0.136	30	20	HBED	
CCOC(=O)c1cnn(CC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)c1C#N	544746650	RBOIWALEYMILGO-UHFFFAOYSA-N	404.471	-0.010	30	20	HBED	
COCCN(C)CCNC(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	560939414	KGBKHCDITZJLFR-KRWDZBQOSA-N	401.467	-0.530	30	20	HBED	
C[C@H](NC(=O)C(=O)NCCN1CCN(S(C)(=O)=O)CC1)c1ccc(C#N)cc1	585713357	JYTXZBGZFQOPQI-AWEZNQCLSA-N	407.496	-0.571	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC[C@@H](CNS(=O)(=O)C3CC3)C2)C1=O	673406262	JJRCMDAXADLXOW-LBPRGKRZSA-N	412.468	-0.716	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)CC1	729257656	LXWCPRNQZXUHSA-IRXDYDNUSA-N	402.495	-0.165	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NC[C@@H](c2ccccc2)N(C)C)CC1	771766164	RGYIKZLSWLVDKN-SFHVURJKSA-N	407.540	-0.509	30	20	HBED	
CC(C)(C)NC(=O)CNC(=O)COC(=O)CNS(=O)(=O)c1cccc(C#N)c1	795327076	DBLNMQSNVRXNBU-UHFFFAOYSA-N	410.452	-0.589	30	20	HBED	
CC(C)C[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CCC(O)(C(N)=O)CC1	819698779	MOIDPGAXVQGOSF-CQSZACIVSA-N	422.507	-0.021	30	20	HBED	
C[C@H](OC(=O)CNS(=O)(=O)c1ccccc1C#N)C(=O)N1CCC(C(N)=O)CC1	913173730	NMLIQVALTZVSNV-LBPRGKRZSA-N	422.463	-0.508	30	20	HBED	
CN(C)C(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1297989936	QOXDEZVJNRMDDP-CABCVRRESA-N	400.487	-0.116	30	20	HBED	
CC(C)C[C@H](NS(=O)(=O)N1CCO[C@H](C#N)C1)C(=O)N1CC[C@@H](N(C)C)C1	1464049948	SVELEZSRIJAKNJ-OAGGEKHMSA-N	401.533	-0.378	30	20	HBED	
COC[C@H](Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](C#N)C1)OC	1504578425	IQBDOYNRWDIDOZ-XQQFMLRXSA-N	402.477	-0.722	30	20	HBED	
CS(=O)(=O)N1CC[C@H](Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)C1	1519531673	UFVSYLGFCDNJMC-MJBXVCDLSA-N	423.499	-0.761	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(C1)CN(C(=O)c1cnc(O)nc1O)CCO2	1781268005	FPNDOICOMDSDMK-IBGZPJMESA-N	420.422	-0.159	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H]3CCCS3(=O)=O)C2)C1	1782951120	ADDYKHKYQWUZAF-IIDMSEBBSA-N	400.497	-0.015	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)C[C@](C)(O)CC(=O)O)C2)C1	1783923012	DANNPQPJUQYYOY-PSCPARJHSA-N	423.466	-0.710	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)N3CCN(C)CC3)C[C@@H]21	1784485121	ICTPCQQHTVSRIB-WPVAHCMFSA-N	420.554	-0.360	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](N)CCC(N)=O)C[C@@H]21	1789955706	QQEQHMPZRUTXFT-YXMSTPNBSA-N	411.503	-0.640	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CCCS1(=O)=O	1800395048	QGXCRVOJPIFNBR-QRJUGERDSA-N	414.524	-0.274	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2)[C@@H]1[C@H]2COC[C@H]21	1801604000	LHWWQMRJTRQMMG-YWURIMDWSA-N	407.467	-0.003	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnccn3)C2)C1	1829763803	BPSVYCYIUXPZAN-XQQSMPNESA-N	415.450	-0.595	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)c3cccc(=O)n3O)CC2)CC1	1833963645	PXTWFKRRSMLNOB-UHFFFAOYSA-N	416.434	-0.641	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc(=O)oc3)CCO2)C1	1834591003	FDHIWYXBKSPRIT-QRWLVFNGSA-N	404.419	-0.252	30	20	HBED	
C[C@H](Nc1nccs1)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041829	JWFMGTLNADRKDS-SCLBCKFNSA-N	422.463	-0.512	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CNc4ccccc43)C2)C1	1840041875	MJSBIXQWXOAODJ-HRAATJIYSA-N	413.430	-0.260	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCc4nc[nH]c4C3)C2)C1	1840044239	RPJBDQDZEDUGLC-VLIAUNLRSA-N	416.434	-0.941	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@]2(CN(C(=O)COc3cccnn3)CCO2)C1	1840406553	DZEYASZHLLUQNA-IBGZPJMESA-N	403.439	-0.138	30	20	HBED	
CC(=O)C(=O)N1CCOC[C@@]2(CN(C(=O)COc3ccccc3C#N)CCO2)C1	1840819024	KZGSRWBSYHQOOT-HXUWFJFHSA-N	401.419	-0.018	30	20	HBED	
C[C@H](O)CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)[C@@H](C)CO	443345553	SEWZHVHKFXJDEL-HOTGVXAUSA-N	424.523	-0.545	30	20	HBED	
N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CCN3C(=O)NC(=O)[C@H]3C2)CC1	492781300	BSJBQXOQAUWNBO-IAGOWNOFSA-N	414.441	-0.229	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCCN2C(=O)CNC2=O)CC1	494570402	RPIUATKEDUHZBZ-UHFFFAOYSA-N	419.463	-0.277	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccc(S(=O)(=O)CCO)cc2)C1=O	508749362	RLNWUBRRUXJBQQ-UHFFFAOYSA-N	409.420	-0.954	30	20	HBED	
CN1C[C@@H](NC(=O)C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)CC1=O	749684127	DDTFVIOQBXDFRY-HJIPDZNASA-N	421.479	-0.215	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)N2C[C@@H](O)C[C@@H](O)C2)cc1	752122795	ZCTLVHZVFWIWKO-KWELMUNVSA-N	424.479	-0.608	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@@H](O)[C@@H](O)c2nc3ccccc3s2)CC1	779482885	HRAAFMKZDFXABK-MSOLQXFVSA-N	416.503	-0.026	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)Cn1cnc2c(c(Br)nn2C)c1=O	783538966	GEFHRRDSAWUBTM-UHFFFAOYSA-N	418.273	-0.391	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	783547024	VBMHJWCCAVAONE-UHFFFAOYSA-N	415.493	-0.862	30	20	HBED	
CCN(CCC#N)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1	919076023	BLNIKGRSNAMZBQ-UHFFFAOYSA-N	422.463	-0.274	30	20	HBED	
C=C(Br)CNC(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	921073870	UFAUSXBARBDMOA-UHFFFAOYSA-N	410.338	-0.286	30	20	HBED	
N#Cc1cn(CCNC(=O)NC[C@]2(N3CCOCC3)CCSC2)c(=O)nc1O	1221460803	OCIXQKJKKNZCAK-QGZVFWFLSA-N	408.484	-0.672	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCC(C(N)=O)CC2)c1	1317843596	ADSBSTNIQSBOEE-UHFFFAOYSA-N	407.448	-0.521	30	20	HBED	
C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC(O)(CC#N)C1	1473414674	SKFDTZATKQYCNR-CQSZACIVSA-N	408.480	-0.005	30	20	HBED	
Cc1cc(C(=O)NCC(=O)N2CC[C@@]3(CN(C(=O)C#CC4CC4)CCO3)C2)no1	1779119815	ATHRWFFDSSJWMD-FQEVSTJZSA-N	400.435	-0.044	30	20	HBED	
C[C@H](S)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CN(CCO)CCO)C2	1782186871	MEQJLMHXGDSYDL-HDMKZQKVSA-N	403.545	-0.895	30	20	HBED	
O=C(CN1CCOC1=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21	1784279982	GUXBVFHWLFSXTG-BCWUPHOBSA-N	421.498	-0.110	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(CCN(C(=O)CCn3cncn3)C2)C1	1784339556	IGWLILFBDKMCBB-CIPMJJFUSA-N	403.487	-0.030	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)CCNC(=O)c3ccccc3)C2)C1	1785333697	YWGUQQCGVBJHCZ-OAQYLSRUSA-N	413.430	-0.276	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CNC(=O)O3)C[C@@H]21	1786858359	XUKOPNRAJMASIU-AJNGGQMLSA-N	407.471	-0.644	30	20	HBED	
O=C(NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC3CC3)C[C@@H]21)c1cc(=O)n2[nH]cnc2n1	1786975452	XQMLXMMEQMSQDR-DZKIICNBSA-N	410.434	-0.576	30	20	HBED	
Cc1cc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)nc2nccn12	1790410179	GVLAEOKKFXBAIT-DZKIICNBSA-N	411.418	-0.281	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CC(c4ccccc4)=NN3)C[C@@H]21	1791077563	JBEHDGSHESWMCK-DKKFBQAASA-N	424.457	-0.180	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CN4C(=O)C=CC4=O)C[C@@H]32)CCC1	1792142399	ZTKGXWCIYWYXKW-KKUMJFAQSA-N	400.435	-0.415	30	20	HBED	
CCS(=O)(=O)CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)ON=C(C)C)C2	1793319296	RCRGGTVVZXMYIS-AYDFFVQHSA-N	403.501	-0.188	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccnn1CCOC)C2	1793343120	LVEPJZHPJQOWOZ-CUSZFKRNSA-N	404.467	-0.229	30	20	HBED	
CC(=O)N(C)CCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1793745506	FQMQUUYFEQYWAY-ALXJQNPVSA-N	407.515	-0.274	30	20	HBED	
C=CCCc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CNC(=N)N)C3)c(O)n1	1794490234	ZIANUYAYYCTCKW-FVCICTRLSA-N	416.482	-0.408	30	20	HBED	
C[C@@H](S)C(=O)N[C@H]1CCc2nc(NC(=O)c3cc(=O)n4[nH]nnc4n3)sc2C1	1816674874	AGCZDBVMKXYXAU-RQJHMYQMSA-N	420.480	-0.187	30	20	HBED	
C=CCC(CC=C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cnnn3)C2)C1	1830638796	ZBEBGZYONSNRDP-IBGZPJMESA-N	404.471	-0.102	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CS(C)(=O)=O)C2)C1	1831424485	KFMGTKRJAQKTBF-YOEHRIQHSA-N	404.485	-0.922	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC1CCN(C2CCN(C(=O)COCCO)CC2)CC1	1833075523	WKMFXKAVMZHHAL-ARJAWSKDSA-N	422.526	-0.575	30	20	HBED	
Cc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)nc1C	1833695437	MKZVJHNCUGKNBL-FQEVSTJZSA-N	401.419	-0.144	30	20	HBED	
CN(C)CCC(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1835382877	BGEYWKVGRSWTCA-FQEVSTJZSA-N	409.531	-0.324	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C[C@H](NC)C(=O)O)CCO2)C1	1835751728	IDGZOQKTWCKESQ-VCBZYWHSSA-N	413.471	-0.903	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cn1nccn1)CCO2	1839235285	QUWWGNLMHJRXPG-LJQANCHMSA-N	407.471	-0.283	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)Cc1ccccc1O)CCO2	1839909348	HDJBKJPJHSVBPE-FQEVSTJZSA-N	402.403	-0.521	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccccn2)c(=O)n1CCSC	443552190	NHPCLJYYAZEDQV-UHFFFAOYSA-N	404.517	-0.067	30	20	HBED	
COCCCn1ccc(NC(=O)C(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)n1	465418948	DVUJJFITPIPHNQ-AWEZNQCLSA-N	412.454	0.257	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)Nc1cccc(OCC(N)=O)c1	465419731	GLFJGUACTKXSDB-ZDUSSCGKSA-N	423.433	-0.112	30	20	HBED	
N#Cc1cccnc1N1CCN(C(=O)C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1	498263213	JVCUJGOPMRDOHM-UHFFFAOYSA-N	414.447	-0.112	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@H](O)COc2ccc3c(c2)OCO3)C1=O	499435547	XKKTZSFYERMMPP-LLVKDONJSA-N	405.363	-0.752	30	20	HBED	
COCCNC(=O)CN1CCN(CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)CC1	512450186	PJHSHADVGIVIEA-SFHVURJKSA-N	408.547	-0.941	30	20	HBED	
CCCn1c(=C(C#N)C(=O)NC)sc(=Cc2ccc(S(C)(=O)=O)cc2)c1=O	604119154	FWHFTRSURRSTEK-UHFFFAOYSA-N	405.501	-0.028	30	20	HBED	
CN1C(=O)C(=O)N(CC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)C1=O	733097893	PCTGGTALBVPZQW-CPNJWEJPSA-N	421.435	-0.142	30	20	HBED	
C[C@@H]1CCCCN1C(=O)CN1CCN(C(=O)C(=O)Nc2cnn(CC#N)c2)CC1	746366141	ZLLCGYIYZOSNRL-OAHLLOKOSA-N	401.471	-0.110	30	20	HBED	
COc1cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc(OC)c1OC	771896725	HSMYTOUVJYUHFC-UHFFFAOYSA-N	412.424	-0.578	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)[C@H]3CCc4nnn(C)c4C3)CC2)o1	811345952	SCKUDIIYEWLVOT-ZDUSSCGKSA-N	413.438	-0.020	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(CC(=O)N[C@@H](C)CC)CC2)c1=O	913066814	JCZRHLSYYRWVQV-INIZCTEOSA-N	420.514	-0.967	30	20	HBED	
N#Cc1ccc(CS(=O)(=O)CC(=O)OCC(=O)N2CCCC[C@H]2C(N)=O)cc1	919316261	ZZDADCVJLGNQDZ-HNNXBMFYSA-N	407.448	-0.117	30	20	HBED	
Cc1ccc(NC(=O)Cn2c(=O)c(C#N)c(C)n(C)c2=O)cc1S(=O)(=O)N(C)C	1307378761	MYGIITAOJSJSMC-UHFFFAOYSA-N	419.463	-0.075	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)N1CC[C@@]2(CN(C(=O)CCC#N)CCO2)C1	1779177715	UYHPYZZRFVUORY-IFXJQAMLSA-N	400.439	-0.271	30	20	HBED	
COc1ccc(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C(O)O)[C@H]3C2)c(C#N)c1	1783867320	GAHCHVKBNIRBPX-JQFCIGGWSA-N	403.435	-0.600	30	20	HBED	
C=CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3nccnc3C(N)=O)C[C@@H]21	1784503661	BDEKJLBNHMTMIX-QPSCCSFWSA-N	417.466	-0.240	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](S)C(C)C)[C@H]2C1	1784536319	RRUCZMHMPZJANF-GRYWWWGRSA-N	417.528	-0.015	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)NC(=O)NCC)[C@H]2C1	1788563249	ZSFRSRZDEPGPDI-XAJHFOFHSA-N	408.499	-0.288	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1snnc1C)C2	1792489074	DLTMKHZTMYWDQP-IEWDVVTQSA-N	405.480	-0.092	30	20	HBED	
CC(C)(C)OC(=O)NC[C@@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCC#N	1795416827	SVMYYLGIHGUWCH-HLPPOEQASA-N	410.471	-0.235	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1796319243	GQCXZCRVPVADCJ-XGUBFFRZSA-N	408.503	-0.695	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(=O)n2[nH]nnc2n1	1796571935	UNIHAEQCROKJTL-RVMXOQNASA-N	416.442	-0.135	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc(O)c([N+](=O)[O-])c1)C2	1800778781	QKJQGQLOYGTHGM-DPIQGUFMSA-N	403.347	-0.408	30	20	HBED	
N#CCCC(=O)NC[C@H]1CCN(C(=O)c2cc(=O)n3[nH]nnc3n2)[C@@H]1c1cccnc1	1806861923	GCKRGFIJIPRCMB-CXAGYDPISA-N	421.421	-0.169	30	20	HBED	
CCNC(=S)NCC(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812333085	KKEWBFLGSMYWEW-KBXCAEBGSA-N	417.491	-0.341	30	20	HBED	
C[C@H](Cn1cncn1)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830057598	GWXRNSDVJCWWAG-BEFAXECRSA-N	404.471	-0.080	30	20	HBED	
O=C(/C=C/C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(O)O)CCO2)c1cccs1	1830391736	CKQOIMFWRHYSEZ-WHLIDYPQSA-N	410.448	-0.746	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](O)C(C)C)CCO2	1830860738	VEFSMFLMXSQWCM-XZZFYQAUSA-N	409.483	-0.682	30	20	HBED	
O=C(O)c1cnncc1C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831216355	LXMRZWMUOZNQLO-FQEVSTJZSA-N	414.418	-0.342	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@@]2(COCCN(C(=O)COc3cccnn3)C2)C1	1831225027	PKVRKKKZSRNBHA-FQEVSTJZSA-N	400.435	-0.275	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)OCC=C)CCO2	1831420678	YSPNDFBQSIKAHX-ZVYDBLGCSA-N	421.494	-0.108	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@]2(C1)CN(C(=O)CCN1C(=O)C=CC1=O)CCO2	1832015452	TWKIQHATPPLQIH-NRFANRHFSA-N	415.446	-0.829	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3nc(C)cc3C)CCO2)C1	1833035629	NBQBDIOSIMSKAP-GHTZIAJQSA-N	418.494	-0.005	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CCC(N2CCC(NC(=O)C3(C#N)CC3)CC2)CC1	1834601150	UIAYNZQMWQEXSH-INIZCTEOSA-N	421.498	-0.074	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(CN(C(=O)CCSC(=N)N)CCO3)C2)c1	1835653244	NENWDGTXZDDLFZ-SFHVURJKSA-N	420.495	-0.027	30	20	HBED	
C=C(C(=O)N1CCOC[C@]2(CN(C(=O)Cn3cncn3)CCO2)C1)C(F)(F)F	1836139647	RFLAHLBDLBUDEF-HNNXBMFYSA-N	403.361	-0.147	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(CO)on3)C2)C1	1837400648	JOUUCICRQIBTGO-UZLBHIALSA-N	423.466	-0.190	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838740721	RADVTFPDUMDJBL-DJJJIMSYSA-N	403.439	-0.519	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)CNC(N)=O)C3)C2)cc1	1838952438	WDJUDPJGKHGWNV-LJQANCHMSA-N	401.423	-0.703	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc4c(c3)NC(=O)CS4)C2)C1	1839810251	NAAUHEFZTZYYHE-IBGZPJMESA-N	416.459	-0.171	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccn4nccc34)C2)C1	1840044321	CXFGILCNODZECQ-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
C=CCC(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCN(C(C)=O)CC3)C2)C1	1840173785	RGZUJXAVTHVMNI-FQEVSTJZSA-N	408.499	-0.817	30	20	HBED	
CCOC(=O)[C@](C)(O)CNC(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2F)n1	441341985	WQROLBYIQROKHM-GOSISDBHSA-N	403.370	0.252	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N(C)c2c(O)nc(=O)n(CCCC)c2N)C1=O	499252517	PRLFDJCAYOZRDF-UHFFFAOYSA-N	406.399	-0.729	30	20	HBED	
COCc1cccc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CC(N)=O)c2=O)c1	524746922	VEUBVKQWTNZVHF-UHFFFAOYSA-N	414.487	-0.431	30	20	HBED	
Cc1ccc(C(=O)NC2CCN(S(C)(=O)=O)CC2)cc1S(=O)(=O)NCC#N	531068624	YZRMZSFOOANTDS-UHFFFAOYSA-N	414.509	-0.049	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CCO[C@]3(CCSC3)C2)CC1	561923829	ZGSZKESAGLCTQS-HNAYVOBHSA-N	410.540	-0.396	30	20	HBED	
Cc1ccc(C(=O)NCCN2CCCS2(=O)=O)cc1S(=O)(=O)NCC#N	609029278	BYIYDXNGPZNQDJ-UHFFFAOYSA-N	400.482	-0.438	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CNC(=O)c2cc(OC)cc(OC)c2)CC1	728608525	FLFJBLWKAWJEQA-UHFFFAOYSA-N	402.451	-0.673	30	20	HBED	
Cc1cccc2c(=O)n(CC(=O)[C@@H](C#N)C(=O)N3CCS(=O)(=O)CC3)cnc12	732911323	ZQWFJAPZMDQLJG-CQSZACIVSA-N	402.432	-0.329	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2cccc(-n3cnnn3)c2)CC1	735922905	MHNWXPCNWBDZPN-UHFFFAOYSA-N	403.468	-0.892	30	20	HBED	
CCOC(=O)C1=C(COC(=O)CCN/C(O)=C2/N=CC=CC2=O)NC(=O)N[C@@H]1C	741341044	JCNRFUGWRVUNCG-JRELAMLQSA-N	406.395	-0.035	30	20	HBED	
N#CCNC(=O)CNC(=O)c1ccc2c(c1)S(=O)(=O)N(C[C@@H]1CCCO1)C2=O	804820893	RBHLCOAQXAOWBA-LBPRGKRZSA-N	406.420	-0.620	30	20	HBED	
C=CCNC(=O)[C@@H](C)S(=O)(=O)c1nnc(N2CCOCC2)n1C[C@H]1CCCO1	1117105825	VHFMCZBQVGJPID-ZIAGYGMSSA-N	413.500	-0.242	30	20	HBED	
N#Cc1cc(C(=O)N2CCN([C@H]3CS(=O)(=O)C[C@@H]3O)CC2)cnc1C(F)(F)F	1558920780	NEDJNZKIKOVIJR-STQMWFEESA-N	418.397	-0.112	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)CCc3nc(N)n[nH]3)CCO2)C1	1778974416	YXQTZESMOZOVGO-DJJJIMSYSA-N	406.487	-0.278	30	20	HBED	
COC(=O)NCC(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1779107770	YOXCJOZRMQNXCC-XNHYIXHQSA-N	412.443	-0.299	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C1(C#N)CC1)C2	1779558738	VQPHDLXPCTVTBW-JXXFODFXSA-N	406.483	-0.045	30	20	HBED	
O=C(C#CC1CC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)CS(=O)(=O)N3CCCC3)C[C@@H]21	1784382966	JNKXMHDQGWKRLP-BZSNNMDCSA-N	423.535	-0.195	30	20	HBED	
Cn1ncnc1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1794569795	AMSSIOFQULQYPL-YPNLISEHSA-N	406.443	-0.453	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc2n(n1)CCNC2=O	1794972869	VKJZEFCIQCNELI-NOXHYTERSA-N	421.523	-0.216	30	20	HBED	
C=C(C)CC(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN(CCO)CCO)C2	1797920942	IMYMJDFOXMXQKW-IZZQQSIFSA-N	411.543	-0.145	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=C\C(=O)NC3CC3)C2)C1	1831425898	HNWIZPXUZUZKBL-RXPVHBRLSA-N	421.494	-0.131	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](O)[C@@H](C)CC)CCO2	1831499877	VQLIXZUHDXKPPZ-JZDSCJGHSA-N	423.510	-0.292	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCN1C(=O)C=CC1=O)CCO2	1832027272	RVXSMTZXNSFIMR-HXUWFJFHSA-N	403.435	-0.829	30	20	HBED	
N#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccnc3C(N)=O)C2)C1	1835354968	MJXIJWDXPKVTQW-IBGZPJMESA-N	401.423	-0.446	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@@]3(CN(C(=O)CNCP(=O)(O)O)CCO3)C2)C1	1835536646	QDSLFUVFWFWBTK-QGZVFWFLSA-N	417.399	-0.866	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccnc3)C2)C1	1837395069	OTPSPDCIEQHIPF-OXJNMPFZSA-N	406.483	-0.087	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](C)Cn3cncn3)CCO2)C1	1837640008	ZKYYCOCOWAKOMN-QKLQHJQFSA-N	421.498	-0.038	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccnc(Cl)n1)CCO2	1837926748	UOFCCJPIVLAGSK-KRWDZBQOSA-N	408.798	-0.712	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)COCCO)CCO2)C1	1839194694	KSFYEAKOZQNURB-HNAYVOBHSA-N	400.472	-0.975	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3[nH]nnc3C)C2)C1	1839224129	FDNUQFSTEYYXNY-RDTXWAMCSA-N	408.459	-0.016	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)ON=C(C)C)CCO2	1839227792	YMZDWDSWFQWZIQ-QINHECLXSA-N	424.498	-0.066	30	20	HBED	
C[C@H](Oc1cccnc1)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840454561	JQSAJMLHWJAWBK-YWZLYKJASA-N	417.418	-0.607	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CC2(CCCN2C(=O)c2cc(=O)n3[nH]cnc3n2)C1	1843008877	GOKYAHGVGOOJBO-UFFVCSGVSA-N	412.454	-0.294	30	20	HBED	
CN(CC(=O)N1CC2(CCCN2C(=O)Cc2ccc(F)c(C#N)c2)C1)C(=O)C(=O)O	1845203718	QVBKVPJFQSCIEF-UHFFFAOYSA-N	416.409	-0.014	30	20	HBED	
CC[C@H](CC#N)NC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	439557282	LEEXSJSWCSZNGJ-GFCCVEGCSA-N	407.452	-0.446	30	20	HBED	
CN(C)CCNC(=O)Cn1cc(NC(=O)C(=O)NCCc2cccc(C#N)c2)cn1	440118358	MPSMNVPNGBXVBK-UHFFFAOYSA-N	411.466	-0.270	30	20	HBED	
N#CCNC(=O)CNS(=O)(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1	511030115	MAJIOVMRYAYZGS-UHFFFAOYSA-N	400.482	-0.221	30	20	HBED	
N#Cc1ccccc1N1CCN(CC(=O)NC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	513817736	NTTBBJUPDLOVLE-OAHLLOKOSA-N	405.480	-0.307	30	20	HBED	
N#Cc1ccccc1OCCN1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	533515950	WSOMLDBUJBOWFU-KRWDZBQOSA-N	406.508	-0.142	30	20	HBED	
CN(C)S(=O)(=O)c1cccc2c1CCN(S(=O)(=O)N1CCO[C@H](C#N)C1)C2	556392259	AMVOZNBPJJBBRG-CQSZACIVSA-N	414.509	-0.236	30	20	HBED	
CC(C)C[C@H](CNC(=O)C(=O)N(C)CCCc1[nH]nc(N)c1C#N)N1CCOCC1	567255798	OGJHZAYWIWCQSH-OAHLLOKOSA-N	419.530	0.118	30	20	HBED	
CC(C)C[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCCN1C(=O)CNC1=O	733268277	KMONHZPOURHOBG-CYBMUJFWSA-N	421.479	-0.192	30	20	HBED	
Cn1c(N)c(C(=O)COC(=O)[C@](C)(C#N)CC(=O)OC(C)(C)C)c(=O)n(C)c1=O	780177170	SNLGMAPEHWISFI-SFHVURJKSA-N	408.411	-0.346	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccccc2Cn2cncn2)CC1	781397332	YWOUOQVPDKLNPR-UHFFFAOYSA-N	402.480	-0.618	30	20	HBED	
Cc1ccc(C(=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1C#N	799634835	HDFVYQMGZOOHJX-QGZVFWFLSA-N	404.492	-0.072	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2ccc(F)c(S(=O)(=O)N(C)C)c2)CC1	801151396	QECGHLPQOJLPLY-UHFFFAOYSA-N	424.498	-0.027	30	20	HBED	
C[C@@H](CC(=O)OCCn1cc(C(N)=O)nn1)/N=C1/NS(=O)(=O)c2ccccc21	805945901	MJCDKCNIAJJENN-JTQLQIEISA-N	406.424	-0.563	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)NC1CCN(S(=O)(=O)C2CCOCC2)CC1	1323682691	ZFZLXKWGXKULJJ-UHFFFAOYSA-N	423.557	-0.140	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(S(=O)(=O)Cc1ccc(F)cc1C#N)C2	1654979652	MRRQYKFJSKMFKP-UHFFFAOYSA-N	422.442	-0.511	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)N1CCN(C)CC1	1799187124	VHYGWKHUDACVHS-ZSXDVEMLSA-N	422.570	-0.215	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN(C)C(=O)C(=O)O	1800260599	GKTKDLODORCOIQ-JYYAWHABSA-N	407.467	-0.113	30	20	HBED	
N#CC1(C(=O)N2CC[C@H](CNC(=O)C[C@H]3NC(=O)NC3=O)[C@H]2c2cccnc2)CC1	1804344695	RPTDTWUJEZDQCS-IIAWOOMASA-N	410.434	-0.011	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)c2cc(C(=O)O)ncn2)[C@H]1c1cccnc1	1804972301	CERSXQIKHRQFLK-FZKQIMNGSA-N	423.385	-0.023	30	20	HBED	
C#CC(=O)NC[C@@H]1CCN(C(=O)CN2CCS(=O)(=O)CC2)[C@@H]1c1cccnc1	1812524992	HRHPQAZLMJKZBM-QFBILLFUSA-N	404.492	-0.549	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc(O)nc3O)C2)C1	1830056524	DGHNDQNBHYENJJ-SFHVURJKSA-N	405.411	-0.492	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCNC(=O)C3)C2)C1	1832462175	CYSVMKZBULUPDO-HNAYVOBHSA-N	411.524	-0.112	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1CCOC[C@@]2(CN(C(=O)CC[C@@H](N)C(N)=O)CCO2)C1	1835743890	RIPFSUFMSSCWPO-CBGDNZLLSA-N	422.526	-0.196	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cc(O)no4)C3)C2)c1	1838737871	BWSPRDBZOYNYIM-SFHVURJKSA-N	401.379	-0.036	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](O)NC(=O)OCC)C2)C1	1839842580	ZXLFRAQKFQFDFU-DOXZYTNZSA-N	413.471	-0.281	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3ccc(F)cc3)C2)C1	1840041593	WOGWEEJAMLDDMB-FQEVSTJZSA-N	404.394	-0.087	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC12CN(C(=O)CNC(=N)N)C2	1847069390	MYAMDMKOILEQJA-CYBMUJFWSA-N	406.487	-0.411	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NCCN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)C1=O	557499070	JLTZYWKHTCVUNB-RFBLXINOSA-N	414.462	-0.845	30	20	HBED	
COC(=O)c1cn(C2CN(C(=O)CNS(=O)(=O)c3ccc(C#N)cc3)C2)nn1	563788308	LXYMZNLTHHUEPJ-UHFFFAOYSA-N	404.408	-0.702	30	20	HBED	
CCS(=O)(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)NCC#N)c2)CC1	609029402	RFJRNTMPSLRVNS-UHFFFAOYSA-N	414.509	-0.096	30	20	HBED	
COCCNC(=O)CNC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	609603605	DJYYHBYVOXOGGI-UHFFFAOYSA-N	408.480	-0.162	30	20	HBED	
C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)[C@@H](C#N)C(=O)N1CCS(=O)(=O)CC1)C2=O	732909709	FHBHYNBSKPBHMA-SNUQEOBHSA-N	424.479	-0.547	30	20	HBED	
Cc1ccc(C#N)cc1S(=O)(=O)NC(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1	734291313	MVOXIUPRVFEEOY-UHFFFAOYSA-N	413.415	-0.069	30	20	HBED	
CN(C(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1CC(N)=O)c1ccccc1	763460023	FGFAZABRPWPNGP-UHFFFAOYSA-N	421.482	-0.100	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(N2CCOC2=O)cc1	771896707	HBWUQCYBXLNXHB-UHFFFAOYSA-N	421.435	-0.257	30	20	HBED	
COc1ccc(CNC(=O)C(=O)N2CCN(C(=O)CN3CCCC3)CC2)cc1C#N	809504562	LYDIBXSBNYQPGR-UHFFFAOYSA-N	413.478	-0.050	30	20	HBED	
N#CC1(NC(=O)COC(=O)[C@@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)CCCCC1	914656519	UBTWJSKDUXXPED-KGLIPLIRSA-N	411.480	-0.092	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCO[C@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779020596	SWRDHMQFAJWHGN-ODSDJFLOSA-N	423.514	-0.561	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N1CC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1779287077	XJXLCMFIBNEWGP-WYCILAGTSA-N	405.499	-0.021	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2cnn3c2OCCC3)C1	1781266705	WGCXOCUJLWZCMX-FOIQADDNSA-N	416.434	-0.119	30	20	HBED	
CCCC(=O)N[C@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782010039	AMSVVFCDCSPEJG-STXHMFSFSA-N	407.467	-0.107	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(O)n[nH]3)[C@H]2C1	1786938157	IFKRRJQFDSUJLG-YDHLFZDLSA-N	404.471	-0.010	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ncn(C)n3)C[C@@H]21	1789890464	WCJVWUAFUMLLAM-KKUMJFAQSA-N	405.455	-0.082	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)C#N	1792629567	ZWYBWOIAKPBBRM-FQUUOJAGSA-N	400.501	-0.546	30	20	HBED	
Cc1c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C2(C#N)CC2)C3)cn2[nH]cnc(=O)c12	1798464283	ZTCCVURHBLKFFT-AGGWBTHJSA-N	410.434	-0.162	30	20	HBED	
CCOC(=O)N1CCC(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)CC1	1800778818	RJFKDXOTWMPCCQ-JLVBRIDZSA-N	421.450	-0.468	30	20	HBED	
C[C@H](S)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(=O)n3[nH]nnc3n1)CC2	1826017144	AWTAMWIRALOSAN-BQBZGAKWSA-N	420.480	-0.187	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ncn(C(C)C)n3)C2)C1	1831393317	XAWKNCDOJWGTRN-JXFKEZNVSA-N	419.482	-0.033	30	20	HBED	
C#CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)Cn3cnnn3)CC2)CC1	1833464663	LXPOMGMTWDAXIS-OAHLLOKOSA-N	403.487	-0.717	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cccn3ccnc13)CCO2	1837001154	CULYJXMUUNAFJZ-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(CO)on3)C2)C1	1837400647	JOUUCICRQIBTGO-OXQOHEQNSA-N	423.466	-0.190	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3n[nH]cc3[N+](=O)[O-])CCO2)C1	1837793136	XZEHWDURVNYFBT-FZKQIMNGSA-N	423.426	-0.021	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838740718	RADVTFPDUMDJBL-BFUOFWGJSA-N	403.439	-0.519	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccnc3C)CCO2)C1	1839711969	MGFUHLDOUFZLMQ-OXQOHEQNSA-N	404.467	-0.314	30	20	HBED	
CCc1[nH]nc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1F	1840041176	WNYHXFQGAMGWTI-SFHVURJKSA-N	408.386	-0.731	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc(Cl)s3)C2)C1	1840042231	HMQIAQFQBCWKRW-INIZCTEOSA-N	413.839	-0.046	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CCCC12CN(C(=O)/C=N/N1CCCCC1)C2	1841582370	GESNBRSGGZFJNV-IYSPOMMRSA-N	413.544	-0.011	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(C(=O)c3cc(C#N)cc(N(C)C)c3)CC2)CC1	432487443	FORJDKNBUMUPLF-UHFFFAOYSA-N	420.539	-0.126	30	20	HBED	
CC(C)(C)n1cc(C#N)c(NC(=O)C(=O)N2CCC([C@]3(C)NC(=O)NC3=O)CC2)n1	441218920	UYLXBTNDLLUKJF-IBGZPJMESA-N	415.454	0.285	30	20	HBED	
N#Cc1cc(F)c(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c(F)c1	444036810	YZCGDPSAXZHEOD-KGLIPLIRSA-N	421.447	-0.387	30	20	HBED	
COC(=O)[C@H]1CS(=O)(=O)CCN1C(=O)CCc1c(C)nc2c(C#N)cnn2c1C	460493352	SEGHLSKFBPNEFJ-OAHLLOKOSA-N	419.463	-0.051	30	20	HBED	
C[C@@H](C(=O)NC1(C#N)CCC1)N1CCN([C@H](C)C(=O)NC2(C#N)CCC2)C[C@H](O)C1	469723338	QQRDRBBSTLMQFP-FVQHAEBGSA-N	416.526	-0.133	30	20	HBED	
C=CCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1	480938759	QZQVQWBAELPVCU-UHFFFAOYSA-N	423.538	-0.454	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(S(C)(=O)=O)cc2C)CC1	491249167	XMYALBPDJVLIES-UHFFFAOYSA-N	422.507	-0.217	30	20	HBED	
C[C@@H](O)C(=O)N1CCN(C(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)CC1	498670326	CSGADPMNOWIHKM-CYBMUJFWSA-N	411.422	-0.812	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1ccc(OCC)c(S(=O)(=O)N(C)C)c1	537488759	AADAIPBCOWASDR-UHFFFAOYSA-N	412.468	-0.308	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(C[C@@H](O)COc2ccccc2[N+](=O)[O-])c1=O	542189629	QHPKMFAFIYGMOL-CYBMUJFWSA-N	404.379	-0.108	30	20	HBED	
Cc1ccc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(CC(N)=O)c2=O)cc1	608911829	ROGQWBUGDTURON-UHFFFAOYSA-N	412.471	-0.935	30	20	HBED	
CCOc1cccc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CC(N)=O)c2=O)c1	608912586	WBQOHYRIGRMASZ-UHFFFAOYSA-N	414.487	-0.179	30	20	HBED	
O=C1C=CC=N/C1=C(/O)NCCNC(=O)N1CCN(C(=O)CN2CCCC2)CC1	732466160	MAECCXFULUOSBH-ISLYRVAYSA-N	404.471	-0.538	30	20	HBED	
N#C[C@H](C(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(=O)N1CCS(=O)(=O)CC1	732909489	BKJHSYDVFKFFFA-MELADBBJSA-N	409.464	-0.482	30	20	HBED	
C[C@@H]1CN(C)C(=O)CN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	782583263	BNIXOMCORPEIAD-OAHLLOKOSA-N	419.507	-0.446	30	20	HBED	
C#CCCCNC(=O)C(=O)N1CCN([C@@H]2CCCN(c3cc(C)nn3C)C2=O)CC1	806909915	GXKSSYWVWXNBLO-QGZVFWFLSA-N	414.510	-0.102	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN(CC(=O)N2C[C@@H](C)C[C@@H](C)C2)CC1)[C@@H]1CCCO1	809310145	IFCDTGAJAPFALM-RDGPPVDQSA-N	418.538	-0.068	30	20	HBED	
CC(C)(O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1	1508734523	LXAIARYFXBEMLK-OLZOCXBDSA-N	414.488	-0.889	30	20	HBED	
CC(=O)N1CCN(CC(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)CC#N)C3)CC1	1778907788	JHDXNGZZLDTVBY-YLJYHZDGSA-N	405.499	-0.422	30	20	HBED	
C[C@H](C(=O)N1CC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2)n1cnnn1	1784594814	KEQZUICTORDQIY-RDTXWAMCSA-N	404.475	-0.654	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@]2(CN(C(=O)CNC(=N)N)CCO2)C1	1785378406	ASUYTRCJJAGKJE-LJQANCHMSA-N	400.439	-0.750	30	20	HBED	
C[C@@H](CC(N)=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/N3CCCCC3)[C@H]2C1	1788601950	DOVKXZOOQKMFMB-VZTHYTPZSA-N	407.515	-0.051	30	20	HBED	
N#Cc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C(O)O)c(C(F)(F)F)n1	1792796691	LKYKODPZLRMILB-BZBKMWRSSA-N	414.340	-0.514	30	20	HBED	
N=C(N)NCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#Cc1ccc(Cl)cc1	1792834433	MAQOICVJBKGCAY-ZSBFGKGUSA-N	403.870	-0.236	30	20	HBED	
CC(C)[C@@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nccnc1C(N)=O)C2	1793383262	RTHOAHLNCGVVIZ-NWJSVONSSA-N	407.496	-0.267	30	20	HBED	
O=C(CN1CCOCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1795441471	OUSIBGVJSDQBOL-JNHVKJCHSA-N	407.515	-0.620	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CS(=O)(=O)CC)C2	1799301658	FYPNATGFDQPJKX-XOIINTDNSA-N	416.496	-0.480	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3coc(C)n3)C2)C1	1829764375	KMQJCYQQYRJUDO-FBQMEGEOSA-N	418.450	-0.089	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=C(\C)NC(C)=O)C2)C1	1831399257	UBMVGMVOALMVEO-HWIYTKFHSA-N	407.467	-0.479	30	20	HBED	
Cc1nc(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@H](C)S)C3)C2)c(=O)[nH]c1C	1833391269	SXCAWGQVSAWXEF-SCLBCKFNSA-N	410.496	-0.225	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)CS(C)(=O)=O)CC2)CC1	1834569135	PMBMVRXOOAKJOP-HNNXBMFYSA-N	413.540	-0.359	30	20	HBED	
CNCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1835660515	BOBGIYHCBUZICD-FQEVSTJZSA-N	409.531	-0.276	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3[nH]nnc3C)C2)C1	1837397373	PNHARMRRZFNGDX-LIRRHRJNSA-N	407.471	-0.244	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccnnc3O)C2)C1	1837399208	OGDCLZXXOWYNRD-FOIQADDNSA-N	420.466	-0.175	30	20	HBED	
CNCCCC(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837442248	UQSJMFMETHCEJS-ISXGRJCASA-N	409.531	-0.086	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)[C@@H](O)C=C)C2)C1	1837698273	BEJDEXSBYOCEFL-XFQAVAEZSA-N	423.510	-0.293	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)CNC(N)=O)C3)C2)c1	1839453809	FJNMXZWMRQBICP-HXUWFJFHSA-N	415.450	-0.395	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cn1cc(C)c(O)nc1=O)CCO2	1840809205	SWXYDFGRXKTCAS-HXUWFJFHSA-N	418.450	-0.873	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)NC1CCN(S(C)(=O)=O)CC1	464823707	RNPAMJNWYCDFLU-CYBMUJFWSA-N	407.500	-0.008	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC[C@H](CO)Cc2ccc(OC)c(O)c2)C1=O	475516409	FIQCUCSQIABNMY-CYBMUJFWSA-N	405.407	-0.355	30	20	HBED	
C=CCOC[C@H](NS(=O)(=O)c1ccccc1S(=O)(=O)N(C)C)C(=O)OC	481591607	AXSMIUWZPJNHFV-LBPRGKRZSA-N	406.482	-0.041	30	20	HBED	
CCO[C@@H]1COCC[C@H]1NC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1	502039116	GMHZHRMVXTZDQE-HZPDHXFCSA-N	404.471	-0.441	30	20	HBED	
COCCN1CCN(C(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)CC1=O	511319755	AVHNTFZVRUMUPL-UHFFFAOYSA-N	411.422	-0.546	30	20	HBED	
C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)NCCn3cnc(C#N)n3)CC2)C1	554291738	FGVXSSNVAZSSQM-IYBDPMFKSA-N	402.503	-0.019	30	20	HBED	
CC(C)N=c1[nH]c(=NCCO)[nH]c(=N[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)[nH]1	557427174	VCVAQKZHLFKHFH-INIZCTEOSA-N	410.482	-0.159	30	20	HBED	
N#C[C@@H]1COCCN1C(=O)CN(CC(=O)N1CCOC[C@H]1C#N)Cc1ccccc1	576742193	CRAKVJAZTRGCQD-RTBURBONSA-N	411.462	-0.009	30	20	HBED	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)C(=O)NC[C@H]2COCCO2)CC1	582077841	HEIJWTQJDDLTQV-ZDUSSCGKSA-N	415.406	-0.014	30	20	HBED	
N#CCc1ccc(OC[C@@H](O)CN2CCN(C(=O)CN3C(=O)CCC3=O)CC2)cc1	609204194	WPZJSGVSOQHMMD-KRWDZBQOSA-N	414.462	-0.214	30	20	HBED	
C#CCOc1ccc(F)cc1NC(=O)C(=O)N1CCN(C(=O)Cn2cnnn2)CC1	749670816	KDSXRRIGGFWFSZ-UHFFFAOYSA-N	415.385	-0.866	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)C1=O	757586647	FLIRLJVVWZKPHR-RYUDHWBXSA-N	405.411	-0.162	30	20	HBED	
CCNS(=O)(=O)[C@H]1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1	770895354	HVCXXZBTHUUFRY-NSHDSACASA-N	400.482	-0.735	30	20	HBED	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NN=C3C(=O)NC(=O)NC3=O)nc2)C1	814215519	QWVRXXHVCYQQNB-UWVGGRQHSA-N	408.440	-0.118	30	20	HBED	
COCCn1c(=C(C#N)C(=O)Nc2ccccn2)sc(=Cc2ccnn2C)c1=O	914564785	CECRSZYGZDECEO-UHFFFAOYSA-N	410.459	-0.174	30	20	HBED	
CC(C)(C)OC(=O)N1CC(N2CCN(S(=O)(=O)N3CCO[C@H](C#N)C3)CC2)C1	1309948638	QANNSIQNWTUYBC-OAHLLOKOSA-N	415.516	-0.308	30	20	HBED	
CCCNC(=O)CN1CCC(NC(=O)NCCN/C(O)=C2/N=CC=CC2=O)CC1	1318518412	WKDIHTFYWVRIGB-ZCXUNETKSA-N	406.487	-0.197	30	20	HBED	
Cc1nn(C)c(N2CCN(c3nnc(C)n3CCS(=O)(=O)N(C)C)CC2)c1C#N	1693407381	WDDLLAHJOYQPAX-UHFFFAOYSA-N	421.531	-0.282	30	20	HBED	
Cn1cc(-c2nnc(N3CCO[C@@H](C#N)C3)n2C[C@H]2CCN(S(C)(=O)=O)C2)cn1	1696854584	OXYJXZCULZSJNV-ZFWWWQNUSA-N	420.499	-0.311	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)c3cc(=O)ccn3C)C2)C1	1780098854	JYXCSUYGSDDDKF-OLEQZPESSA-N	414.462	-0.313	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)c3cc(O)cc([N+](=O)[O-])c3)C2)C1	1781940302	GEAZIWUVNGDARN-GOSISDBHSA-N	403.347	-0.168	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cc(C(=O)O)ncn1)C2	1782010505	BBXUOCBOCLADSX-AUUYWEPGSA-N	416.390	-0.610	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(CCN(C(=O)CN(CCO)CCO)C2)C1	1783251081	DQMLRCHYGFOOHS-SFHVURJKSA-N	401.529	-0.978	30	20	HBED	
Cc1cc(C(N)=O)cc(C)c1C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783565683	WZHHGKYRRMGESN-OAQYLSRUSA-N	413.430	-0.066	30	20	HBED	
CC(=O)Nc1cc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)ccn1	1787775908	XEFCVNAUYAMQIV-JYJNAYRXSA-N	414.418	-0.279	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccn(CCOC)n1)C2	1793342957	BRZHGBHCDOPMBY-XLMAVXFVSA-N	404.467	-0.229	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCN(C)CC1	1797237894	VRMSMWVLTIGASA-XEMDLRDOSA-N	422.526	-0.667	30	20	HBED	
Nc1n[nH]c(CCC(=O)Nc2nc3c(s2)C[C@@H](NC(=O)C#CC(=O)O)CC3)n1	1819561049	BIIMCCSEMWRCBA-QMMMGPOBSA-N	403.424	-0.524	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cncnc3)C2)C1	1831387986	UVKGTQDGWAPVHY-JXFKEZNVSA-N	402.451	-0.486	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)n3cnnn3)C2)C1	1831413568	ARAFVBDKAPAAFD-APWZRJJASA-N	422.486	-0.327	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCn3cncn3)C2)C1	1831437771	HUUATNFEARVZAT-APWZRJJASA-N	407.471	-0.284	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)nc(O)n3)C2)C1	1832453226	RMVHCYDXCPPLBL-SFHVURJKSA-N	424.479	-0.123	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)Cn3cnnn3)CC2)CC1	1834873332	JQEOMCWBQSNLKV-HNNXBMFYSA-N	403.487	-0.717	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3n[nH]cc3[N+](=O)[O-])CCO2)C1	1837793135	XZEHWDURVNYFBT-ACJLOTCBSA-N	423.426	-0.021	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnc(O)[nH]3)CCO2)C1	1838069868	OXZZEIIEAXNXID-ACJLOTCBSA-N	409.443	-0.014	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc[n+]([O-])cc3)CCO2)C1	1838331954	WIKPDZFCYBXXKA-OXJNMPFZSA-N	405.451	-0.019	30	20	HBED	
COc1ccc(CC(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H](C)O)C3)C2)c(C#N)c1	1839132413	FNCDKGQCGAAPKE-QVKFZJNVSA-N	417.462	-0.053	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCCCC3=O)CCO2)C1	1840103437	BESLZEOCEGXNGC-DYESRHJHSA-N	421.494	-0.506	30	20	HBED	
COc1cc(F)ccc1C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840641489	INCWCJZQSSVANX-FQEVSTJZSA-N	420.393	-0.008	30	20	HBED	
Cc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c(O)c1	1840669561	CNASJMDIVQOXPB-HXUWFJFHSA-N	402.403	-0.141	30	20	HBED	
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CCN(c2ccc(C(N)=O)cn2)CC1	430380342	WNGCLROGGZIFLI-YOEHRIQHSA-N	401.467	-0.074	30	20	HBED	
N#Cc1ccc(Cn2cnc(NC(=O)C(=O)N3CC(=O)N[C@@H]4CCCC[C@H]43)n2)cc1	439224237	PNPPILOYCNSEOW-HZPDHXFCSA-N	407.434	0.406	30	20	HBED	
COCC(=O)NC1CN(C(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)C1	442537104	BGTBODPNNSRRQB-UHFFFAOYSA-N	400.370	-0.205	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)N[C@@H](C)COC)sc(=Cc2c(C)cnn2C)c1=O	505701753	ZIPVMUQRFKMKJV-ZDUSSCGKSA-N	401.492	-0.208	30	20	HBED	
CN(C(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CC(N)=O)c1ccccc1	609570924	DHDNEBDLGRMWBI-UHFFFAOYSA-N	422.470	-0.705	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2scnc2C)c1=O	743726006	AHGPSVZOSGAFLD-UHFFFAOYSA-N	422.532	-0.023	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1	750581939	LVMUGKAKWJVHLU-GDBMZVCRSA-N	409.512	-0.156	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCN/C(O)=C1/N=CC=CC1=O	765489129	LCEUWYDQSLLVQN-UFZXGQNFSA-N	417.447	-0.132	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)NCCNc1ccc(C#N)cn1)C2	786112760	XYPFBHABLVXDPQ-UHFFFAOYSA-N	413.442	-0.963	30	20	HBED	
COC(=O)c1cn(CCNC(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)nn1	803644183	VAELVQZDCQOLOP-UHFFFAOYSA-N	420.451	-0.300	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NC[C@@H]3CN4CCC[C@H]4CO3)CC2)c1C#N	804060076	MDGLPONFDRMEAF-JKSUJKDBSA-N	415.498	-0.772	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)O[C@H]2CCN(c3ccc(C#N)cc3)C2=O)n(C)c1=O	812537868	HDEAGERTUZEVRS-AWEZNQCLSA-N	422.401	-0.346	30	20	HBED	
CCS(=O)(=O)NCCn1c(Cc2ccncc2)nnc1N1CCO[C@@H](C#N)C1	1729226784	ZBYYTVNCHGNHAG-HNNXBMFYSA-N	405.484	-0.068	30	20	HBED	
CNC(=O)[C@H]1CN(c2nnc(-c3cccc(C#N)c3)n2C[C@@]2(O)CCOC2)CCO1	1748210059	HKFAUGZCHGVDQK-UZLBHIALSA-N	412.450	-0.081	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CCO[C@]2(CCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1780247864	ZQTVWFXNTCFELO-OAQYLSRUSA-N	414.462	-0.088	30	20	HBED	
CS(=O)(=O)c1cccc(C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)c1	1783554655	DGJUWYNGIPBZLU-IBGZPJMESA-N	420.443	-0.378	30	20	HBED	
CN(CC(=O)N1CCO[C@]2(CCN(C(=O)C#CC(=O)O)C2)C1)C(=O)c1ccccc1	1783558808	ZJEAUFHRZNGBMW-NRFANRHFSA-N	413.430	-0.324	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@]3(CCN(C(=O)CN4C(=O)C=CC4=O)C3)C2)c1	1784118987	MZYGPAXIJXFQGK-NRFANRHFSA-N	408.414	-0.073	30	20	HBED	
N=C1NCCN1CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2	1795579690	HROFZCVNAKYLFO-HGKCTWBKSA-N	417.510	-0.885	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](O)N1CCOCC1	1797803106	NOEXBDOXEYPLJO-NAIAOIPJSA-N	407.511	-0.005	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COc1ccc(O)nn1	1800207466	VMCUTCLIQZBHHD-ZUMXRPEOSA-N	421.454	-0.049	30	20	HBED	
C[C@H](S)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)CN(CCO)CCO)CC2	1826027703	LCBXNAUXVOZVSF-QWRGUYRKSA-N	402.542	-0.340	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3cocn3)C2)C1	1829765197	LXWFKFINUFXDNE-ZRHASKPBSA-N	404.423	-0.397	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(O)cn3)C2)C1	1831391021	DPFYYTNHUNWYSL-FOIQADDNSA-N	403.435	-0.105	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3C)C2)C1	1831398984	NHGQBLVQKPUMKC-GQIGUUNPSA-N	407.467	-0.898	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)n3cnnn3)C2)C1	1831498401	MRAHJORNRNOAIP-KEYYUXOJSA-N	412.516	-0.355	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(CN(C(=O)c4ccc[n+]([O-])c4)CCO3)C2)c1	1833277375	XANRWOPNGWZJGT-FQEVSTJZSA-N	411.418	-0.096	30	20	HBED	
O=C(C[C@H]1NC(=O)NC1=O)NC1CCN(C2CCN(C(=O)C#CC3CC3)CC2)CC1	1833761897	HTWNNUJELVUMGB-QGZVFWFLSA-N	415.494	-0.431	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CS(C)(=O)=O)CCO2)C1	1835250814	WRVXJNAXLMKUSW-GDBMZVCRSA-N	408.542	-0.558	30	20	HBED	
C=C(C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccnn3)CCO2)C1)C(F)(F)F	1836214207	LQVNYZUIYUJGGH-HNNXBMFYSA-N	403.361	-0.147	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCOC[C@@]2(C1)CN(C(=O)COCCO)CCO2	1839193039	DVVPVBUTJKMPSB-OAQYLSRUSA-N	402.447	-0.497	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCc3nc[nH]c3C1)CCO2	1840364451	IDPWQVZZWPPBQX-VLIAUNLRSA-N	416.434	-0.941	30	20	HBED	
C=CCOC[C@H](NC(=O)Cn1c(=O)oc2cc(S(N)(=O)=O)ccc21)C(=O)OC	435949945	OOENYGAZKBQQGK-NSHDSACASA-N	413.408	-0.898	30	20	HBED	
C[C@@H]1CC(=O)C[C@H](C(=O)N2CCN(CC#N)CC2)[C@@H]1C(=O)N1CCN(CC#N)CC1	468324632	XTORYKCPUAYHME-NZSAHSFTSA-N	414.510	-0.447	30	20	HBED	
O=C(CN1CCN2C(=O)C(=O)NC[C@H]2C1)NCC#Cc1cccc(C(F)(F)F)c1	485428227	ZRGHZLXGGUMSEQ-HNNXBMFYSA-N	408.380	-0.184	30	20	HBED	
CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccnn3C)c(=O)n2C2CC2)CC1	502047683	WIPDDOPSXXPAIV-UHFFFAOYSA-N	412.519	-0.355	30	20	HBED	
C=C(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)COC)CC1	558985893	AQINNRDRVLGRQS-CYBMUJFWSA-N	400.505	-0.241	30	20	HBED	
CNS(=O)(=O)c1cccc2c1CCN(S(=O)(=O)N1CCO[C@H](C#N)C1)C2	560069190	DOYLHIAWQGMLJQ-CYBMUJFWSA-N	400.482	-0.578	30	20	HBED	
CNC(=O)[C@@H]1CN(c2cc(C)nc(N3CCO[C@H](C(=O)NC)C3)c2C#N)CCO1	589114262	LHIFYJDJQQWEMC-HOTGVXAUSA-N	402.455	-0.836	30	20	HBED	
C[C@@H](C(=O)Nc1ccccc1C#N)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	603847477	ZJXCBRJVGVRDOW-INIZCTEOSA-N	420.539	-0.005	30	20	HBED	
CCN1C(=O)[C@H]2CN(C(=O)[C@H](C)NS(=O)(=O)c3ccc(C#N)cc3)CCN2C1=O	610811557	WBYWYFXDKWHEPA-SWLSCSKDSA-N	419.463	-0.280	30	20	HBED	
CNS(=O)(=O)c1ccc(NC(=O)C(=O)N(CCC#N)CCN2CCOCC2)cc1	615049593	APCBODVYZROYEP-UHFFFAOYSA-N	423.495	-0.392	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1	728590038	SRLLXLCBFLYLTD-UHFFFAOYSA-N	404.492	-0.131	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)NC(=O)N(C)C3=O)cc1	749242957	ZPVQZJIGXAGXKE-UHFFFAOYSA-N	404.448	-0.246	30	20	HBED	
C#CCN1CCN(C(=O)Cn2nc(C)c(S(=O)(=O)N3CCOCC3)c2C)CC1	749874668	QUQGEZNHLUMJCP-UHFFFAOYSA-N	409.512	-0.702	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)N[C@@H](C)c2cc(OC)ccc2OC)CC1	761030741	LMSSGSCZXAZUGQ-HNNXBMFYSA-N	424.523	-0.034	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1	783298297	SQMTYHGJSFERRW-AWEZNQCLSA-N	409.530	-0.577	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)NCCCN1CCN(c2ncccn2)CC1)[C@H]1CCCO1	786649004	ODZISQJKHDWJNN-IAGOWNOFSA-N	400.483	-0.598	30	20	HBED	
C#CCN1CCC(C(=O)NC[C@@H](O)CN(C)C(=O)C2CCN(CC#C)CC2)CC1	820275466	OUONHHHYKGKDBO-HXUWFJFHSA-N	402.539	-0.388	30	20	HBED	
COc1ccccc1NC(=O)[C@@H](C#N)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	916930801	KMQGAWOVBAAJNM-NSHDSACASA-N	410.390	-0.210	30	20	HBED	
CCOC(=O)c1csc([C@H](C#N)C(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)n1	920328306	QYSFRQKBHRXUFD-SECBINFHSA-N	416.419	-0.057	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)Nc2oc(C)c3c(C)nnc(O)c23)CC1	1261544150	IMVWHZTWAXWZAB-UHFFFAOYSA-N	400.439	-0.149	30	20	HBED	
CC(=O)N1CCN(CCn2c(-c3cnn(C)c3)nnc2N2CCO[C@H](C#N)C2)CC1	1741058370	MMYQRDJKCZBGEM-QGZVFWFLSA-N	413.486	-0.429	30	20	HBED	
N=C1NCCN1CC(=O)N1CCO[C@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1779064752	NGVJWNYRXGMHFL-NRFANRHFSA-N	417.510	-0.645	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1CC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1781366825	SIGLZEXKIYGFBZ-JLQXUIMWSA-N	405.499	-0.091	30	20	HBED	
C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1nc3c(=O)[nH]c4ccccc4n3n1)CCO2	1783050468	VHRQIADPAPYGKY-FQEVSTJZSA-N	406.402	-0.353	30	20	HBED	
CC(=O)N[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C(C)(C)NCCC#N)C[C@@H]21	1790866183	YFNSORYJKCUINQ-IWCQGFGOSA-N	407.515	-0.227	30	20	HBED	
Cn1cnc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)/C=N/O[C@H]2CCCCO2)n1	1797812010	XAQSTRCKFPNMCW-GKJADIDASA-N	406.443	-0.453	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@@]2(CN(C(=O)CNC(=O)N(C)C)CCO2)C1	1830041226	GJSOTUMTSGUBKD-GOSISDBHSA-N	414.528	-0.367	30	20	HBED	
C=CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)CN3CCNC3=N)CC2)CC1	1833473108	CGZUCSBPIFYUMX-INIZCTEOSA-N	420.558	-0.011	30	20	HBED	
COC(=O)CSCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835338865	WODBINWSFGWCML-GOSISDBHSA-N	411.480	-0.347	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@H]4CCC(=O)NC4)C3)C2)c1	1838733109	NPMYQWDEIWHUSU-YWZLYKJASA-N	415.450	-0.517	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnnn3C)C2)C1	1839223116	MJCFTRLURQCVNY-KSSFIOAISA-N	408.459	-0.314	30	20	HBED	
N#CCc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)CNC(=N)N)C3)C2)cc1	1839362518	YFRMBVSCALAPTO-FQEVSTJZSA-N	414.466	-0.694	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C(=O)OCC)CC1)CCO2	1839759860	OSWJVRPNXSZKDM-JXFKEZNVSA-N	422.478	-0.176	30	20	HBED	
N#C[C@H]1COCCN1CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	471226492	DIXOSFDVIGTCFR-INIZCTEOSA-N	408.480	-0.452	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1ccc(CC(=O)N2CCN(CC)CC2)cc1	539647803	INVDLSCCVZKZOO-UHFFFAOYSA-N	415.494	-0.250	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H](c2cccs2)N(C)C)CC1	550001569	ORMKOVLFFBSDOT-HNNXBMFYSA-N	407.540	-0.087	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)C(=O)NCCN3CCSCC3)C2=O)cc1	564606752	VKLMWMGYBUOBBC-KRWDZBQOSA-N	415.519	-0.060	30	20	HBED	
COc1cc(C#N)ccc1NC(=O)C(=O)N[C@@H]1CCCN(S(=O)(=O)N(C)C)C1	578092041	GRFVIIQRWSXWHS-CYBMUJFWSA-N	409.468	-0.108	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2ccc(Cl)c(F)c2)c(=O)n1CC(N)=O	608911179	OWIKOIDXAYCREA-UHFFFAOYSA-N	420.853	-0.031	30	20	HBED	
Cn1cc(S(=O)(=O)NCC(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)cn1	757587833	BHGJHKQYHWSYKC-YPMHNXCESA-N	412.472	-0.426	30	20	HBED	
Cc1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CC(N)=O)c2=O)cnc1Cl	760385735	XRSPBZHHSSZQRD-UHFFFAOYSA-N	417.878	-0.466	30	20	HBED	
COC(=O)C1CCN(C(=O)COC(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	769744098	UNAVNGVXUQZCIU-UHFFFAOYSA-N	423.447	-0.209	30	20	HBED	
CN1CCN(CC2CCN(C(=O)C(=O)NCCNc3ncccc3C#N)CC2)CC1	787787152	HLKGYUPQADLCIJ-UHFFFAOYSA-N	413.526	-0.033	30	20	HBED	
N#Cc1cc(O)cc(C(=O)OCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1	811186391	MIGJGIYBSHQFGW-HNNXBMFYSA-N	407.448	-0.248	30	20	HBED	
CC[C@H](C)C(=O)C(C#N)=c1sc(=Cc2cnn(CC(F)F)c2)c(=O)n1CC(N)=O	814250685	WALJODGMFMZUCO-JTQLQIEISA-N	423.445	-0.025	30	20	HBED	
Cn1c(C#N)ccc1C(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	1441796419	KBDCSHDDZHIPEY-CYBMUJFWSA-N	400.482	-0.829	30	20	HBED	
C[C@H](C#N)CN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCS(=O)(=O)N(C)C	1508426540	VEBRDPUVQGWEGB-CHWSQXEVSA-N	418.545	-0.333	30	20	HBED	
Cn1cc(-c2nnc(N3CC[C@](F)(C#N)C3)n2C[C@]2(O)CCS(=O)(=O)C2)cn1	1517368069	LQDXBSOVXVLKLS-JKSUJKDBSA-N	409.447	-0.330	30	20	HBED	
CS(=O)(=O)CC1(Cn2c(CN3CCCC3=O)nnc2N2CCO[C@H](C#N)C2)CC1	1698301951	OVNCTBFUVGIUKC-CQSZACIVSA-N	422.511	-0.046	30	20	HBED	
C=CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](COC)NC(C)=O)C[C@@H]21	1784504194	NXECLSUENIEUTA-QSGXVVIFSA-N	411.499	-0.292	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNCP(=O)(O)O	1795520596	ZMQFWWNTPQRBBL-XPCVCDNBSA-N	420.403	-0.898	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnc(O)[nH]1)C2	1797815738	UXAFTGWFYFHJRN-PHJQXLAESA-N	407.427	-0.153	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)Cn1ccnc1	1801368073	CMHJHFJPQFKPAC-GUVABKHZSA-N	415.494	-0.033	30	20	HBED	
CN1CCN(CCC(=O)N[C@@H]2CCc3nc(NC(=O)C#CC(=O)O)sc3C2)CC1	1825664486	HOIISNFDIYELGP-CYBMUJFWSA-N	419.507	-0.219	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cn(C)nc3C)C2)C1	1831387098	LDIPJFMUSKFQNH-UZLBHIALSA-N	404.467	-0.163	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3ccn(C)n3)CCO2)C1	1836062551	PZMFLEBLHXQVOJ-UTKZUKDTSA-N	420.510	-0.008	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnc(O)[nH]3)CCO2)C1	1838064556	KFWBIESUMXWBHV-LJQANCHMSA-N	420.470	-0.533	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)n[nH]3)C2)C1	1839225085	XIELIFGTMRKTBP-FZKQIMNGSA-N	409.443	-0.014	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CCNC(=S)NC)C2)C1	1840168800	SSMIAISQLDOSQT-LJQANCHMSA-N	410.540	-0.270	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CC2(CCCN2C(=O)[C@@H](O)N2CCOCC2)C1	1844296203	QIRMXDHMTZGYJK-MHENUPEQSA-N	410.471	-0.631	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)c1n[nH]c2c1CS(=O)(=O)C2	1847802608	GFIPKPBUMXMBCF-CQDKDKBSSA-N	406.464	-0.308	30	20	HBED	
C=CCN(C(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)C1CC1	442396239	MYKBZVHBRAYDML-UHFFFAOYSA-N	406.464	-0.077	30	20	HBED	
C=CCN(c1ncc(C(=O)OC)s1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	479138389	WSWMQQMBKXHXNF-UHFFFAOYSA-N	400.438	-0.292	30	20	HBED	
C=CCOC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)C(=O)OC	481782268	DQLNUTCPLVUDHJ-AWEZNQCLSA-N	401.441	-0.490	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1	512598653	WJCICHXLNDCEGQ-UHFFFAOYSA-N	419.507	-0.375	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)s2)c(=O)n1CC(N)=O	531655342	CXFQZACLEFRGSZ-UHFFFAOYSA-N	404.473	-0.730	30	20	HBED	
CCOC(=O)c1cn(C)nc1NC(=O)C(=O)N1CC[C@@H](Oc2ccc(C#N)cn2)C1	551428247	OOFFGBKLEPTJCK-CYBMUJFWSA-N	412.406	0.482	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)[C@@H]3CC(=O)N([C@@H]4CCS(=O)(=O)C4)C3)CC2)nc1	604195535	HTWCSMPRNVPGFT-HZPDHXFCSA-N	417.491	-0.363	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2ccccc2[N+](=O)[O-])c(=O)n1CC(N)=O	608911615	LSCBQARDXPUWLZ-UHFFFAOYSA-N	413.415	-0.915	30	20	HBED	
C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](NS(C)(=O)=O)C1	669806039	RYAZXAMQPDTVQW-NEPJUHHUSA-N	406.534	-0.408	30	20	HBED	
Cc1occc1C(=O)NCC(=O)NCC#CCNC(=O)CNC(=O)c1ccoc1C	680369211	BOZZIRVLCUARSJ-UHFFFAOYSA-N	414.418	-0.115	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)C1=O	726043124	RNORUWJTEJJNTB-UHFFFAOYSA-N	409.420	-0.043	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2ccnc3c(C(=O)OCC)cnn23)CC1	758021936	QAVRWSJYUFLEKU-UHFFFAOYSA-N	412.450	-0.197	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)OCC(=O)N(C)C(C)(C)C#N	762940102	GIUJQNBSOXXTNP-LLVKDONJSA-N	410.452	-0.244	30	20	HBED	
COc1cc(C#N)ccc1OCCOC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	805342363	XIDSEEVUUUWKNY-UHFFFAOYSA-N	413.390	-0.064	30	20	HBED	
CS(=O)(=O)NCCCNC(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21	914756649	KUPQBRWJCPZPFH-UHFFFAOYSA-N	402.498	-0.439	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1n[nH]c2ccc(F)cc12	1797481000	RVPMZPCQOHVBMA-YQYWCBKUSA-N	400.366	-0.007	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O)C2	1800453732	MBYNYFQUGRWSDY-SVZOTFJBSA-N	407.467	-0.563	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)[C@@H]4CCC(=O)NC4)CCO3)C2)CCC1	1829961366	MXEQYKHFVFESFQ-QRWLVFNGSA-N	404.467	-0.337	30	20	HBED	
N#CC1(C(=O)N2CCC(N3CCC(NC(=O)CN4CCNC4=N)CC3)CC2)CC1	1834704675	MTKOJLLIFRKVCH-UHFFFAOYSA-N	401.515	-0.298	30	20	HBED	
CN(C)C(=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccc(C#N)c3)C2)C1	1835433222	KTICXHWRNDRPNG-HXUWFJFHSA-N	400.435	-0.284	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835675269	LOOJXICAMYIJJB-DYESRHJHSA-N	420.510	-0.237	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3cnnn3)CCO2)C1	1836146958	GOEZWDNNQSUZNQ-VQIMIIECSA-N	404.471	-0.102	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CCC=CO1)CCO2	1837404776	CDURBFWRWPQKES-ZVYDBLGCSA-N	419.478	-0.006	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CCC[C@H](S(N)(=O)=O)C1	437307206	PXDAWLQAEBUJPJ-ZDUSSCGKSA-N	417.451	-0.335	30	20	HBED	
N#Cc1ccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)Cc3ccon3)CC2)cc1	474554240	FMDBLKBXWYSXRD-UHFFFAOYSA-N	417.447	-0.050	30	20	HBED	
CN(C[C@@H](O)CN1CCOCC1)C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	497021680	SUHNBDXIIAZAOX-MRXNPFEDSA-N	410.496	-0.670	30	20	HBED	
CN(C)S(=O)(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	498046526	LWMJSOMBTUDZBN-UHFFFAOYSA-N	414.509	-0.327	30	20	HBED	
C=C(C)Cn1c([C@@H]2CCOC2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1	558993414	ZGXMJTMFLWWCRN-MRXNPFEDSA-N	418.498	-0.135	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2c(C)nc3c(c(O)nn3C)c2C)C1=O	604144348	PZAYCGODCVGOFE-UHFFFAOYSA-N	400.395	-0.116	30	20	HBED	
CCN1C(=O)[C@H]2CN(C(=O)[C@@H](C)NS(=O)(=O)c3cccc(C#N)c3)CCN2C1=O	610811552	UQOJXGPBFHCOER-IUODEOHRSA-N	419.463	-0.280	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@@H](C)C(=O)N2CCC(C(=O)OCC)CC2)C1=O	728344075	XHDBMJSDLQUHHU-LBPRGKRZSA-N	423.422	-0.303	30	20	HBED	
Cn1cc(N2CC[C@@H](NC(=O)CC/N=C3/NS(=O)(=O)c4ccccc43)C2=O)cn1	735476514	FQDFJHRHOYPHGL-CQSZACIVSA-N	416.463	-0.230	30	20	HBED	
COCCN1CCN(C(=O)C[C@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1=O	768522097	YNMKTHGEIDOFSP-ZDUSSCGKSA-N	408.480	-0.179	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)N1CCC[C@@H](N2CCCS2(=O)=O)C1	787773605	BFDCXDAQEQWYQU-OAHLLOKOSA-N	420.495	-0.492	30	20	HBED	
CC[C@H](C)NC(=O)CN1CCN(C(=O)C(=O)NCCNc2ncccc2C#N)CC1	787774127	FNVZUULMGRBUOE-HNNXBMFYSA-N	415.498	-0.460	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)NCCCn2cccn2)c1	795325463	YSRSGIDNTIJTDK-UHFFFAOYSA-N	405.436	-0.217	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CC[S@](=O)C[C@@H]1c1cnn(C)c1)c1cc[nH]n1	799001960	PZUHNPLVPAJCJF-ONSXPEOJSA-N	422.467	-0.241	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2cccc(OC)c2)c(=O)n1CCOC	916198111	COFMFGKPIRTABU-UHFFFAOYSA-N	417.487	-0.170	30	20	HBED	
C=C(Cl)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](CNC(C)=O)C1	1286620861	UXOUNZYIEUKMSJ-AAEUAGOBSA-N	420.923	-0.018	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)NCCS(=O)(=O)C1CCOCC1	1641040563	MFAHVHCTFBNQOK-UHFFFAOYSA-N	415.493	-0.565	30	20	HBED	
N#CCC(=O)N1CCO[C@@]2(CCN(C(=O)c3nc4c(=O)[nH]c5ccccc5n4n3)C2)C1	1778055209	ZCQQOEAMYUDHFE-FQEVSTJZSA-N	421.417	-0.072	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CC[C@@]2(C1)CN(C(=O)CN1C(=O)CNC1=O)CCO2	1779134704	MDLSBUBPABNLMO-ZKSMDFIPSA-N	417.422	-0.920	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)C3(N4CCN(C)CC4)CC3)C2)C1	1781106636	YCRLDXXXBDOBMM-WIYYLYMNSA-N	418.538	-0.365	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)Cn3ccncc3=O)C2)C1	1782662703	WOFXSYCUFHMBBW-QRWLVFNGSA-N	404.467	-0.354	30	20	HBED	
CC(=O)NCC(=O)N1CC[C@]2(C1)CN(C(=O)COc1ccccc1C#N)CCO2	1783151760	TVUWCPZGDSUCBF-FQEVSTJZSA-N	400.435	-0.097	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N1CCO[C@@]2(CCN(C(=O)CN(CCO)CCO)C2)C1	1783258728	PTHMCJCMQAWHSM-GHTZIAJQSA-N	409.527	-0.129	30	20	HBED	
C[C@H](NC(=O)c1ccccn1)C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783566216	RJRRYIFJIKJVIE-VBKZILBWSA-N	414.418	-0.882	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](O)NC(=O)OCC)[C@H]2C1	1788469917	RKSASUZOGVBIFO-JLHDYFKBSA-N	411.455	-0.931	30	20	HBED	
C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@H](O)CNC(=O)OC(C)(C)C)[C@H]2C1	1789936128	UZAIOMKCLPYEER-VGWMRTNUSA-N	409.483	-0.125	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3c(O)cc(O)cc3O)[C@H]2C1	1790158269	LMINZIOSHGUJSG-WBIUFABUSA-N	404.375	-0.515	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCS(C)(=O)=O)C2	1797712614	OCUICIFNOVVVJI-FQLMCAECSA-N	402.513	-0.416	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C/N=C/c1ccco1	1797838187	YAGWEAKVEZJPBG-CLQWVTECSA-N	419.482	-0.004	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCC(=O)NC1)C2	1799302021	UAYLNMZGTYHHPI-ZXFNITATSA-N	407.467	-0.388	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCCC2(CCN(C(=O)[C@H](O)N3CCOCC3)CC2)C1	1806003522	UANYVWCMNHVGFT-PXNSSMCTSA-N	407.511	-0.094	30	20	HBED	
C=CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)NS(=O)(=O)CC)CCO2	1831330270	VJGFXMNRFAFVAP-YOEHRIQHSA-N	403.501	-0.653	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C(=O)OC)CC3)C2)C1	1831434149	REOMRRUSTXXZNT-HNAYVOBHSA-N	410.467	-0.013	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@](C)(O)C(F)(F)F)CCO2	1832149661	BMXAVNIORTYUPR-XOKHGSTOSA-N	422.400	-0.206	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(COCCN(C(=O)Cn3nccn3)C2)C1	1837445241	LQACGRDENPSBAZ-OZNZCJATSA-N	419.486	-0.794	30	20	HBED	
CNC(=O)CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cccc(C#N)c1)CCO2	1838905699	UBEXSYZRNQTDOR-HXUWFJFHSA-N	400.435	-0.236	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCOC[C@]3(CN(C(=O)CCC(N)=O)CCO3)C2)cc1	1839861211	LFZLUFNOSRKZQQ-NRFANRHFSA-N	414.462	-0.177	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnncc3C(=O)O)C2)C1	1840162262	QTDIDKRVIJBUJG-GTNSWQLSSA-N	410.452	-0.437	30	20	HBED	
O=C(Nc1cccc(C#Cc2ccccn2)c1)C(=O)N1CCN2C(=O)C(=O)NC[C@@H]2C1	442013731	RSELRAXCUAWEOF-GOSISDBHSA-N	417.425	-0.411	30	20	HBED	
COc1ccc(F)cc1C=c1sc(=C(C#N)C(=O)N2CCOCC2)n(C)c1=O	461337432	AXKBCHYBWZZQOJ-UHFFFAOYSA-N	403.435	-0.044	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(C[C@@H](O)COc1ccc(C#N)cc1)C2	467283697	XGYZVEHWWJSCPX-OAHLLOKOSA-N	400.439	-0.740	30	20	HBED	
COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCN2C(=O)C(=O)NC[C@@H]2C1	483288667	IDNGTFNWKGWMRU-OAHLLOKOSA-N	416.482	-0.406	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1	491221988	BYRVTNDNYCRUFE-UHFFFAOYSA-N	415.494	-0.298	30	20	HBED	
Cn1ccnc(N2CCN(C(=O)C(=O)Nc3nn(C(C)(C)C)cc3C#N)CC2)c1=O	536966690	WWJVPHUBAWATEO-UHFFFAOYSA-N	412.454	-0.109	30	20	HBED	
C[C@H](CN1CCCC1=O)NC(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	556986515	QFZUOBMTUKBLHU-PBHICJAKSA-N	411.462	-0.098	30	20	HBED	
C[C@@H](CN1CCCC1=O)NC(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	556986523	QFZUOBMTUKBLHU-WMLDXEAASA-N	411.462	-0.098	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2[C@H]3CCO[C@H]3C23CCCC3)CC1	565592007	VKRMGZWSPACASJ-KBAYOESNSA-N	404.511	-0.103	30	20	HBED	
C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](NS(C)(=O)=O)C1	669806042	RYAZXAMQPDTVQW-VXGBXAGGSA-N	406.534	-0.408	30	20	HBED	
C#Cc1cccc(N(CC(=O)NC)C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1	749509744	ZXDIIEYJGPYLAG-UHFFFAOYSA-N	408.418	-0.806	30	20	HBED	
CS(=O)(=O)N1CCN(CCNC(=O)C(=O)NCc2cc(C#N)ccc2F)CC1	793745125	RYGSNOCYSJZCFJ-UHFFFAOYSA-N	411.459	-0.993	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)NCC(=O)OCC(=O)N1CCC2(CC1)OCCO2	919033878	FTQSQHKKSMNSIF-UHFFFAOYSA-N	423.447	-0.255	30	20	HBED	
Cn1c(N2CCOCC2)nnc1S(=O)(=O)CC(=O)NCc1ccc(C#N)cc1	1339511444	HFYCUGWJUZRPAC-UHFFFAOYSA-N	404.452	-0.387	30	20	HBED	
CCn1cc([C@H]2C[S@](=O)CCN2C(=O)CCn2cc(C#N)c(O)nc2=O)cn1	1626606540	MAVSUSJWGXXJDE-GMYLUUGSSA-N	404.452	-0.241	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(C#N)CC2)n1C[C@]1(O)CCN(C)C1	1741919556	UXMYZJXSOZZMKP-DYVFJYSZSA-N	411.532	-0.305	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1CC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1778956087	ZCWZFYFXMQMPOS-YWZLYKJASA-N	422.530	-0.194	30	20	HBED	
CS(=O)(=O)CCC(=O)N1CCO[C@@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1	1779141122	PFFCQTUXDYBLLP-HDAJJNEKSA-N	411.480	-0.037	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(C1)CN(C(=O)c1c[nH]c(=O)cn1)CCO2	1781269706	IHLUEUOZBHLMHF-LJQANCHMSA-N	404.423	-0.277	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)c3ccccc3-n3nccn3)C2)C1	1781838031	AACGWBUKNZJWBG-FQEVSTJZSA-N	409.402	-0.201	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@]2(CCN(C(=O)Cn3cccc([N+](=O)[O-])c3=O)C2)C1	1782786015	WLBFCBUKRWXQQY-FQEVSTJZSA-N	414.418	0.000	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1nc(O)n3c1CCCC3)CCO2	1783566536	DQBRHSAOJWWXEV-IBGZPJMESA-N	402.407	-0.544	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CCCS3(=O)=O)C[C@@H]21	1784482414	AZUPMBMMSOHZED-WOYTXXSLSA-N	412.508	-0.418	30	20	HBED	
C=CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)C[C@@H]21	1784501876	XXWPSDCRMULVJA-QTVXIADOSA-N	408.455	-0.845	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@]2(C1)CN(C(=O)Cn1cnnn1)CCO2	1785378902	XNUGCFHYAZHRQH-IBGZPJMESA-N	411.422	-0.546	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCO[C@@]2(CCN(C(=O)COc3ccccc3C#N)C2)C1	1785379801	UNAHMAKRQSLKRD-MGPUTAFESA-N	400.435	-0.099	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cn3ccnn3)[C@H]2C1	1787122359	PBRQRIJTXBCPLC-JYJNAYRXSA-N	405.455	-0.233	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3nc[nH]n3)C[C@@H]21	1788657568	ALYXCZQAQBQGGS-HRYGYVAOSA-N	406.443	-0.073	30	20	HBED	
C[C@H](NC=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/O[C@@H]3CCCCO3)[C@H]2C1	1788660434	OJIFSHZLJRSCAK-OFHBMXJRSA-N	410.471	-0.370	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1CCS(=O)(=O)CC1	1794088816	OHMCCLYZBULGPF-WCXIOVBPSA-N	411.524	-0.607	30	20	HBED	
COc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)c(O)c1OC	1800779761	VEWSEYBMMMTGOK-DPIQGUFMSA-N	418.402	-0.299	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1CCN(C(=O)[C@@H]2C[C@H](O)CN2)[C@@H]1c1cccnc1	1803550286	MLRUZJMUKMMFIL-VINWQNLFSA-N	400.479	-0.152	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(O)nn3)C2)C1	1831422103	ZXYPVICOMFDMSR-LIRRHRJNSA-N	406.439	-0.157	30	20	HBED	
Cn1nncc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C#Cc3ccccc3)C2)C1	1833227275	BIMIPONVGKJFHQ-OAQYLSRUSA-N	409.446	-0.063	30	20	HBED	
COCCOCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1835243772	ZBSMLYBUFLKHGG-IBGZPJMESA-N	406.439	-0.381	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3C[C@H](O)CN3)C2)C1	1837309250	DLCJWIADINGWTH-RYLXDESZSA-N	407.511	-0.066	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@@H](O)N2CCOCC2)CCO3)C1	1837512836	VQLVOTFOKKZEJU-QUCCMNQESA-N	409.483	-0.940	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(CO)on3)CCO2)C1	1838798656	CBOXFAWFYIYRKL-AUUYWEPGSA-N	409.439	-0.172	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)Cn1cc([N+](=O)[O-])cn1)C2	1841054060	HUPWDPVAQFEVBF-PLNGDYQASA-N	402.411	-0.147	30	20	HBED	
CN(CC(=O)N1CCCC12CN(C(=O)c1n[nH]c3ccc(C#N)cc13)C2)C(=O)C(=O)O	1845810307	CKAUBXCDUADQLX-UHFFFAOYSA-N	424.417	-0.205	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)[C@@H]2CC(=O)N(C)[C@@H]2c2cnn(C)c2C)CC1	431193519	OPEKFVUAKNBVCB-BEFAXECRSA-N	402.499	-0.306	30	20	HBED	
N#Cc1cc(F)ccc1NC(=O)C(=O)N1CCN(C(=O)C(=O)N2CCCC2)CC1	435629711	UVIPYNKNXWIWKV-UHFFFAOYSA-N	401.398	-0.071	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)N[C@@H]3CCCN(CCO)C3=O)n2)c(F)c1	442271735	OVNWODJXWOEKPU-CQSZACIVSA-N	414.397	-0.079	30	20	HBED	
N#CCCn1ccc(NC(=O)C(=O)NCCNS(=O)(=O)c2cccc(Cl)c2)n1	444508780	SDELUBWIUNZCDM-UHFFFAOYSA-N	424.870	0.483	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCOC[C@H]3C#N)CC2)cc1	471239485	SWZYLHXLUJKPMN-OAHLLOKOSA-N	408.480	-0.248	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC2CCN(C[C@@H]3CCOC3)CC2)CC1	501588933	MTOGZBJDSNLURV-KRWDZBQOSA-N	421.542	-0.950	30	20	HBED	
COc1cc(C#N)ccc1NC(=O)C(=O)N1CCN(C(=O)C(=O)N2CCCC2)CC1	546001878	MFFMYGJWLVSTQG-UHFFFAOYSA-N	413.434	-0.201	30	20	HBED	
CN(C)S(=O)(=O)N(CC#N)CC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1	564688434	HLIQDEFXCAMRGH-CQSZACIVSA-N	406.530	-0.423	30	20	HBED	
Cc1ccc(S(=O)(=O)NC2CN(S(=O)(=O)N3CCO[C@H](C#N)C3)C2)cc1	572417262	CJFSKVKAPRIYPB-CQSZACIVSA-N	400.482	-0.573	30	20	HBED	
C[C@H](NC(=O)C(=O)NCCN1CCN(S(C)(=O)=O)CC1)c1cccc(C#N)c1	585774235	VNVYTPUZCKZTGA-AWEZNQCLSA-N	407.496	-0.571	30	20	HBED	
CS(=O)(=O)N1CC(CNC(=O)C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)C1	589135414	DAVCZCSPZVCZEL-UHFFFAOYSA-N	423.470	-0.646	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(CC(=O)N(C)C)CC1	610797245	DGSRFUMMWKQGPZ-CQSZACIVSA-N	407.496	-0.543	30	20	HBED	
CC(C)(C)S(=O)(=O)CC(=O)NCC#CCNC(=O)CS(=O)(=O)C(C)(C)C	680369229	CEGYUBQRPOISOZ-UHFFFAOYSA-N	408.542	-0.351	30	20	HBED	
NC(=O)CN1CCN(C(=O)CCCCC/N=C2/NS(=O)(=O)c3ccccc32)CC1	729345361	QYWZACPPHGSHCN-UHFFFAOYSA-N	421.523	-0.085	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)C(=O)Nc2cc(C(=O)NC)ccc2OC)CC1	747991881	QJLFSRNVROXKKF-UHFFFAOYSA-N	400.435	-0.019	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)NCCS(=O)(=O)N1CCOCC1	756930314	NTLMLCYNKPYRPX-CQSZACIVSA-N	423.499	-0.770	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCN(CC)CC2)sc(=Cc2ccccn2)c1=O	758077882	DJXJGINHSLPASH-UHFFFAOYSA-N	407.499	-0.395	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2ccccc2[N+](=O)[O-])c1=O	758083159	JXIBEDMBMQSNPK-UHFFFAOYSA-N	412.427	-0.283	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(CC[S@@](C)=O)CC1	765639072	BYKHFCLXKFSNET-IYJVBRSBSA-N	412.537	-0.252	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCC(=O)N1CCCC[C@@H]1C(N)=O	767638694	VMUAYYPGRXFGRF-IUODEOHRSA-N	422.463	-0.365	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3ccc(C#N)nc3)CC2)n(C)c1=O	801289758	UXDKGMHDRRLCRS-UHFFFAOYSA-N	408.422	-0.951	30	20	HBED	
Cn1cc(-c2nnc(N3CC[C@@](F)(C#N)C3)n2C[C@]2(O)CCS(=O)(=O)C2)cn1	1517368068	LQDXBSOVXVLKLS-HZPDHXFCSA-N	409.447	-0.330	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)CCNC(=S)NC)CCO2)C1	1778971720	NWIQZFZLVSUNCT-AUUYWEPGSA-N	412.556	-0.127	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C2=NNC(=O)C2)C1	1779306249	QFQNOEOAEIQUKC-IFLIKKASSA-N	417.466	-0.765	30	20	HBED	
Cn1ncc(C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)c1C(F)(F)F	1783557739	QHXIMAJYAXSGAQ-MRXNPFEDSA-N	414.340	-0.030	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNC(=O)c1cccnc1	1793956291	MSTTYKDCXDYDBL-VYCZESIESA-N	416.478	-0.008	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1(O)CCCCC1	1797784230	PUZMAMNRLJGAGY-LJCCNALRSA-N	417.506	-0.035	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2)n1cncn1	1801357452	HFBJKEGCGKBOJF-JONQDZQNSA-N	403.487	-0.289	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1808234191	PZMXNELMQOGHTF-GRDNDAEWSA-N	401.423	-0.378	30	20	HBED	
O=C(O)C#CC(=O)N[C@H]1CCc2nc(NC(=O)[C@@H]3CCCS3(=O)=O)sc2C1	1824939469	KEMZBCMWQIYSQM-CABZTGNLSA-N	411.461	-0.280	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)C[C@H]4NC(=O)NC4=O)C3)C2)C1	1829663849	PRRCTXUTZBIAQN-AUUYWEPGSA-N	406.439	-0.993	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCCS3(=O)=O)C2)C1	1830061557	KSPGITGRRHMIOO-KSSFIOAISA-N	413.496	-0.430	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CCc3ccoc3C1)CCO2	1830940857	XFHGQHFUZOKQMN-HRAATJIYSA-N	416.430	-0.071	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](N)CCC(N)=O)CCO2)C1	1835564854	XWPWWLSRUWPEQS-GUYCJALGSA-N	418.441	-0.753	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCc3nc(N)n[nH]3)CCO2)C1	1837277242	IHMMLGZTZONENC-IFXJQAMLSA-N	406.487	-0.012	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840816059	NKAXKBOYGSTMSH-UYAOXDASSA-N	423.466	-0.248	30	20	HBED	
C[C@@H]1CN(S(=O)(=O)N2CCN([C@H](C)C(=O)NC3(C#N)CCC3)CC2)C[C@@H](C)O1	469212271	XKYNODUXFQACJW-BZUAXINKSA-N	413.544	-0.091	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2cccc(OCC(=O)N(C)C)c2)C1=O	517821535	RHKGCIUWMFJSOQ-UHFFFAOYSA-N	402.407	-0.253	30	20	HBED	
CC(C)NC(=O)CN1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	551799889	LGOBHTRPZZCVOE-UHFFFAOYSA-N	407.496	-0.495	30	20	HBED	
C[C@@H](NC(=O)C(=O)NC1CCN(c2ccc(C#N)cn2)CC1)[C@H]1CN(C)CCO1	587664413	IFIWXJIDJIFEKK-RHSMWYFYSA-N	400.483	-0.126	30	20	HBED	
COCCN(C(=O)CN1CCN(c2cc(C#N)ccn2)CC1)[C@H]1CCS(=O)(=O)C1	603682607	CANZHZWDWUFGSV-KRWDZBQOSA-N	421.523	-0.263	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccccc2Cl)c(=O)n1CC(N)=O	608911658	DFWPXLXXVAJTSC-UHFFFAOYSA-N	420.878	-0.686	30	20	HBED	
CNC(=O)C[C@H]1S/C(=N\CCc2ccccn2)N(CC(=O)NCCOC)C1=O	726111853	DYEZBVRZBLPUPK-FSXJBPCSSA-N	407.496	-0.177	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(Cc3cnn(C)c3)CC2)c1=O	729989444	WADLWUJXBKZIKY-UHFFFAOYSA-N	401.471	-0.948	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N2CCSCC2)sc(=Cc2ccnn2C)c1=O	732664771	UUAVXUKSIKXVOV-UHFFFAOYSA-N	419.532	-0.632	30	20	HBED	
COCCCS(=O)(=O)NCC(=O)N[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N	756921226	UDLBGHQLERMIPQ-OLZOCXBDSA-N	404.489	-0.182	30	20	HBED	
CCN1CCN(C(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	916604716	NMZSUGQXNYMPHK-CQSZACIVSA-N	408.480	-0.068	30	20	HBED	
C[C@H](C#N)CN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC(=O)N1CCOCC1	1508424432	MOBVTMDGFWWUKI-ZIAGYGMSSA-N	410.500	-0.365	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)CCc3nc(N)n[nH]3)CCO2)C1	1778974414	YXQTZESMOZOVGO-BFUOFWGJSA-N	406.487	-0.278	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)S)C2	1797793877	UIYGQABBGGFVEC-DALJILGISA-N	402.469	-0.611	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C#N)c[nH]1	1798695161	SSYCGJXVYVAJFT-JBYDNAENSA-N	404.423	-0.295	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(C#N)CC1)C2	1799681726	JDSUNWOHCHRHRK-XFMPKHEZSA-N	408.455	-0.277	30	20	HBED	
N#Cc1cc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@H]2CNC(=O)C2)ccc1F	1800526045	QYCBZLBAZGXESJ-IHSNIMORSA-N	414.437	-0.034	30	20	HBED	
NC[C@H](N)C(=O)NC[C@@H]1CCN(C(=O)/C=N/O[C@H]2CCCCO2)[C@H]1c1cccnc1	1808268606	HUHLPJQBZWJTFW-FOKFKQDVSA-N	418.498	-0.098	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)CNC(C)=O)C2)C1	1831388400	RZTIYMZRIASYQM-IIBYNOLFSA-N	423.510	-0.357	30	20	HBED	
CC(C)(C#N)C(=O)NC1CCN(C2CCN(C(=O)CC[C@H](N)C(N)=O)CC2)CC1	1833146869	WBNKPQYYXXSECM-INIZCTEOSA-N	406.531	-0.299	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](N)CCC(N)=O)C2)C1	1839887990	WCVVFRLKRXCCEB-GUYCJALGSA-N	418.441	-0.753	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCCC12CN(C(=O)CN1CCS(=O)(=O)CC1)C2	1841624750	RWUFVFJRPRMTKX-OAHLLOKOSA-N	403.570	-0.125	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)C1CCN(S(C)(=O)=O)CC1	1847802174	NSFXIQBXRJWWEU-XIRDDKMYSA-N	411.524	-0.102	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CCS(=O)(=O)C(C)(C)C1	460721971	SEUWELLTSNMXAF-UHFFFAOYSA-N	416.463	0.422	30	20	HBED	
CN(CC(N)=O)C[C@H]1CN(C(=O)[C@H]2CCC(=O)N2Cc2cccc(C#N)c2)CCO1	476683115	CLAKDWJFTBNJSK-ZWKOTPCHSA-N	413.478	-0.306	30	20	HBED	
CN1CCN(C(=O)CCNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1	509924964	NMZPICLOEIXMGI-UHFFFAOYSA-N	407.496	-0.228	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(OC(F)F)cn2)CC1	511066438	WFYOAHKPPILGNZ-UHFFFAOYSA-N	411.409	-0.254	30	20	HBED	
C=C(C)[C@H](CC(=O)N1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1)OCC	535889547	YCUFNKNATLKILP-CVEARBPZSA-N	401.529	-0.195	30	20	HBED	
N#Cc1ccc(N2CC[C@H](C(=O)N3CCN(C(=O)Cn4cnnn4)CC3)C2)c(F)c1	553208858	GSTLPRBQXAAAFD-HNNXBMFYSA-N	412.429	-0.119	30	20	HBED	
N#Cc1ccccc1N1CCN(C(=O)C(=O)NCCNC(=O)c2cnccn2)CC1	560915112	ABACCQMKUZRURV-UHFFFAOYSA-N	407.434	-0.457	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCCOCC)sc(=Cc2cnn(CC)c2)c1=O	758084659	SWQRATMBWAAOIV-UHFFFAOYSA-N	413.503	-0.195	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)OCC(=O)N[C@@](C)(C#N)C1CC1	762942222	LXPMGXRGUIKLQL-ZMZPIMSZSA-N	422.463	-0.196	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCC(=O)NCC(=O)N1CCCC1	767676433	OJTLVAQFJLAEMM-ZDUSSCGKSA-N	422.463	-0.493	30	20	HBED	
CCOC(=O)CON=C(C(=O)NC[C@@H]1CCC[C@H]1NS(C)(=O)=O)c1cc[nH]n1	772355298	KOALYYZKNGDUSY-NWDGAFQWSA-N	415.472	-0.472	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCO[C@@H](C#N)C2)[C@@H](CNC(=O)OC(C)(C)C)C1	800075464	DNQWJGHGZJSAID-KBPBESRZSA-N	403.505	-0.404	30	20	HBED	
C#CCCCNC(=O)C(=O)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1	806916703	VHMKDNBFBMIOGT-GJZGRUSLSA-N	400.501	-0.986	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)C(C)(C)C	807535346	XBZJMFDMSJCZQI-OAHLLOKOSA-N	420.491	-0.090	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)CS(=O)(=O)CC)CCO2)C1	1778968610	SWXQLLBBBKYOGV-KSSFIOAISA-N	402.513	-0.176	30	20	HBED	
NC[C@H](N)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)/C=N/O[C@H]2CCCCO2)C1	1779422636	IHLOAYBTUHEUJP-WLAOWREYSA-N	411.503	-0.685	30	20	HBED	
COc1cccc(CCC(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)n1	1783557219	ILWXBRMPOPEVJV-FQEVSTJZSA-N	401.419	-0.059	30	20	HBED	
O=C1NC[C@@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC4(O)CCCCC4)C[C@@H]32)O1	1784578981	OVKLVMKEFDTDKJ-QAETUUGQSA-N	419.478	-0.227	30	20	HBED	
O=C1C[C@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)/C=N/N4CCCCC4)C[C@@H]32)CCN1	1791343775	HHFYLLCMEICZTA-VUCUQRJNSA-N	419.526	-0.036	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(F)(F)C(F)(F)C(=O)O)C2	1793340724	NWDKFLSLGDJLIY-YFKTTZPYSA-N	424.347	-0.031	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C[C@@H]1NC(=O)NC1=O	1794204785	FXBOEAMOZUZTHL-HPXGFHFLSA-N	403.439	-0.919	30	20	HBED	
CCOC(=O)/C=C/C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795597991	OVJBIIDJAMSRCX-AQCVZSBXSA-N	406.483	-0.023	30	20	HBED	
C=CCC(CC=C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](O)N1CCOCC1	1797800745	JZESIDFJTMDVQI-BMQTXXJKSA-N	407.511	-0.005	30	20	HBED	
C=CCC(F)(F)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](O)N1CCOCC1	1797808154	JSFCXIMXWNBBOU-FQLMCAECSA-N	403.426	-0.562	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccnnc1O)C2	1797815198	LFYRACWGCDVQJL-PJZRKMEGSA-N	419.438	-0.086	30	20	HBED	
CN1CCCn2nc(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)C#CC(=O)O)C4)cc2C1	1800130058	UATPEHFYRZLYCS-HBCWATKFSA-N	415.450	-0.990	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNC(=O)c1cccs1)C2	1800774059	XZGATLZDAVEJQJ-DPIQGUFMSA-N	405.432	-0.845	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCC2(CCCN(C(=O)[C@@H](N)CCC(N)=O)C2)CC1	1809675615	OZFUMUJCYYKSPV-WLMCBFPDSA-N	419.526	-0.331	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3cnccn3)CCO2)C1	1830959651	DKZYMPFFWBIZCA-UZLBHIALSA-N	402.451	-0.486	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccc(O)n3)C2)C1	1831391076	FQCBWNNRLJSMKH-YWZLYKJASA-N	403.435	-0.105	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CS(C)(=O)=O)C2)C1	1831424483	KFMGTKRJAQKTBF-RHSMWYFYSA-N	404.485	-0.922	30	20	HBED	
CO[C@@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)c1ccccc1	1834927798	IWMUPOANSOOBDN-CTNGQTDRSA-N	416.430	-0.082	30	20	HBED	
CC(=O)N[C@H](C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)C(C)(C)C	1840039706	DZRUNSRQQDBXLO-XLIONFOSSA-N	423.466	-0.918	30	20	HBED	
CCc1ccnc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840041941	QURCQOFTMNFSMO-FQEVSTJZSA-N	401.419	-0.198	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)CN(C)C(C)C)CCO2	1840563369	SFCOOOACEJILFS-NGXITPROSA-N	422.526	-0.359	30	20	HBED	
CCn1cc(-n2c(=C(C#N)C(=O)NC3CC3)sc(=Cc3ccnn3C)c2=O)cn1	522389456	JOCKTNPUMODKJV-UHFFFAOYSA-N	409.475	-0.369	30	20	HBED	
CC#CC[C@@H](NS(=O)(=O)c1ccc(OC)c([C@]2(C)NC(=O)NC2=O)c1)C(=O)O	542859934	VHUBNTNDAUSLGZ-PXAZEXFGSA-N	409.420	-0.105	30	20	HBED	
CCOC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CNS(=O)(=O)c1cccc(C#N)c1	564529274	OJMWMBABJADLHP-NWDGAFQWSA-N	410.452	-0.591	30	20	HBED	
C[C@H](O)CN(C(=O)C(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O)[C@H](C)CO	581569697	OTKPAXFMQNXDNI-JKIFEVAISA-N	402.451	-0.240	30	20	HBED	
CN(C)C(=O)Cn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2ccccc2F)c1=O	604269877	HBYOWOIFHJQBTH-UHFFFAOYSA-N	414.462	-0.081	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(F)c(C(=O)OC)c2)CC1	749667771	XRRSUBNFJJYTIR-UHFFFAOYSA-N	406.414	-0.003	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cc(F)c(F)c(C(=O)OC)c2)CC1	756171138	ZAMNNTQJZCUHCC-UHFFFAOYSA-N	415.418	-0.193	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NC[C@@H]2CCN(c3ccccc3)C2)CC1	761032413	HKHLLXOZRCQLFR-SFHVURJKSA-N	419.551	-0.286	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccccc1-n1ccnn1	794924628	YJJCJEHVXRZQHL-UHFFFAOYSA-N	403.424	-0.633	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2noc(CNC(=O)OC(C)(C)C)n2)c1=O	799877086	MCHCIZVNFIZZGF-UHFFFAOYSA-N	420.426	0.000	30	20	HBED	
CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cn(C)nc2C(F)F)c1=O	812275017	CVVMYZGCUZRAEW-UHFFFAOYSA-N	423.445	-0.037	30	20	HBED	
Cc1nc(C(=O)OCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)ccc1C#N	1115840351	IGWVHAUPOJVPMU-OAHLLOKOSA-N	406.464	-0.250	30	20	HBED	
CN(CC(=O)Nc1ccc(C2(NC(=O)C#CC(=O)O)CCC2)cc1)C(=O)C(=O)O	1791097632	LLXLBVYJZUUZIL-UHFFFAOYSA-N	401.375	-0.249	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1CCN(C)CC1	1797835115	OXSWTPSRJJJUNV-LYBSBZHASA-N	403.527	-0.270	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnn2c1CCC2	1799959995	JAWXDAKIJWOSMN-XTLOUAGDSA-N	413.478	-0.109	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(F)(F)C(F)(F)C(=O)O)C2	1800773639	IHGKYDDSLVRCEO-AKZRSSKFSA-N	410.276	-0.981	30	20	HBED	
C[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1n[nH]c3c1CS(=O)(=O)C3)C2	1800986201	ZYNZRBPQIWZWJR-XHSYRHOGSA-N	414.509	-0.640	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1ccc(O)cn1	1801459938	CSSLKXXAXXCKPQ-VQICEPBWSA-N	414.462	-0.222	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H](CNC(=O)[C@@H](N)CN)[C@@H]1c1cccnc1	1808266657	AAFWWEQFOBKORR-RYRKJORJSA-N	403.483	-0.117	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)CC(C)=O)C2)C1	1829773609	ONSSBLLBDBHUFE-GLPQSPQZSA-N	421.494	-0.084	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CCO[C@]2(COCCN(C(=O)[C@H]3C[C@@H](O)C3)C2)C1	1837490849	CXRNOFJNUGRCON-KGVIQGDOSA-N	420.506	-0.088	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](O)N1CCOCC1)CCO2	1837523778	YUOKMYKZUCTVDO-PZJWPPBQSA-N	423.510	-0.713	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3sc4nccnc4c3N)C2)C1	1839807737	KHOWIYOIJRAHQX-GOSISDBHSA-N	401.448	-0.023	30	20	HBED	
N#Cc1cc(CC(=O)N2CC3(CCCN3C(=O)CN3CC(=O)NC3=O)C2)ccc1F	1841892042	MHGXEKSCGOJPHT-UHFFFAOYSA-N	413.409	-0.005	30	20	HBED	
N#Cc1ccc(CCC(=O)N2CC3(CCCN3C(=O)CN(CCO)CCO)C2)cc1	1846032440	CEVFWBCWDRJPGQ-UHFFFAOYSA-N	414.506	-0.019	30	20	HBED	
Cn1cc(C#N)c(=O)n(CC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)c1=O	11264824	MMYKHVRUOYRRSG-ZDUSSCGKSA-N	422.488	-0.304	30	20	HBED	
CCn1cc(C#N)c(=O)n(CC(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c1=O	515289154	KJEHAWUDRLJXBR-LSDHHAIUSA-N	424.479	-0.904	30	20	HBED	
N#Cc1ccncc1N1CCN(C(=O)C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1	551544088	JSCYMQBJNSXKTO-UHFFFAOYSA-N	414.447	-0.112	30	20	HBED	
CC(C)Cn1c(N)c(C(=O)CN(C)CCCc2[nH]nc(N)c2C#N)c(=O)n(C)c1=O	556985022	VHCVDBPNVVJGQC-UHFFFAOYSA-N	416.486	-0.291	30	20	HBED	
Cc1cc(N2CC[C@H](NC(=O)C/N=C3/NS(=O)(=O)c4ccccc43)C2=O)n(C)n1	742798155	KTRZZUJFLMILCW-ZDUSSCGKSA-N	416.463	-0.311	30	20	HBED	
C#CCCN1CCN(C(=O)CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1	744371054	NALVDBYIMJNDLA-UHFFFAOYSA-N	406.508	-0.166	30	20	HBED	
Cn1cc(C=NNc2ccccc2S(=O)(=O)N2CCOCC2)c(=O)n(C)c1=O	745201863	XWLABLOCZHCLKS-UHFFFAOYSA-N	407.452	-0.449	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COC(=O)C2=COCCO2)CC1	747984787	NREFASWWNQRJCL-UHFFFAOYSA-N	421.431	-0.177	30	20	HBED	
COCCCS(=O)(=O)NCC(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N	756921223	UDLBGHQLERMIPQ-CHWSQXEVSA-N	404.489	-0.182	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cncs2)c1=O	767884643	STXHIBRZMKGLFY-UHFFFAOYSA-N	408.505	-0.332	30	20	HBED	
C=C[C@](C)(CCOC)C(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	783562068	BEQOARJVBNSKLX-GDBMZVCRSA-N	408.542	-0.124	30	20	HBED	
COc1cc(N2CCN(C(=O)C(=O)NCCNc3ncccc3C#N)CC2)ncn1	787760485	SOBUENHLQACBEO-UHFFFAOYSA-N	410.438	-0.371	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN(CCCC)[C@@H]2CCS(=O)(=O)C2)c1=O	835872014	GFTPRQSSZURNAR-OAHLLOKOSA-N	412.512	-0.210	30	20	HBED	
N#CC1(c2ccccn2)CCN(CC(=O)NC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	1322652999	RUQIZEGGCPZKBK-AWEZNQCLSA-N	405.480	-0.048	30	20	HBED	
CCN(C)C(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1515333090	UWUYUWOWUXAWAQ-GJZGRUSLSA-N	400.487	-0.116	30	20	HBED	
CN1CCN(C(=O)[C@@H](Cc2ccccc2)Nc2c(C#N)c(=O)n(C)c(=O)n2C)CC1	1559280275	YUADQRSRYLGNSC-QGZVFWFLSA-N	410.478	-0.247	30	20	HBED	
N#Cc1ccsc1N1CC[C@H](N[C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)C1=O	1652851178	YFQJQYXWLSNEHW-SOUVJXGZSA-N	410.521	-0.188	30	20	HBED	
O=C(NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC1CC1)C2)[C@H](O)N1CCOCC1	1779410474	ABTDKJOYVGUXGY-JRGCBEDISA-N	405.495	-0.436	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)c3cc(OC)n(C)n3)C2)C1	1780431147	YLNHVERESYFFAR-PRPIBZDOSA-N	417.466	-0.269	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)Cc2ccc(O)cn2)C1	1782635412	FOYDRTJXKVSHSI-OXQOHEQNSA-N	401.419	-0.068	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CC(=O)NC3=O)[C@H]2C1	1785027622	NDLXHFQOUPKNOX-QCQGSNGOSA-N	412.512	-0.528	30	20	HBED	
N#Cc1ccc(CCC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)Cn2cnnn2)cc1	1795854350	XPXKKIITDNFNCX-XEMDLRDOSA-N	409.450	-0.233	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COc1cccnn1)C2	1797743198	VCCVKPPVCMWYMU-COHUGYILSA-N	416.482	-0.083	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(OC)n(C)n1	1798755953	RRVFWLLFNYVFSA-KUIZXIRVSA-N	417.466	-0.510	30	20	HBED	
O=C(O)C#CC(=O)NC[C@H]1CCN(C(=O)c2cnc(O)nc2O)[C@H]1c1cccnc1	1812878835	MIFQSTUYBHITAD-WBMJQRKESA-N	411.374	-0.310	30	20	HBED	
COC(OC)C(=O)N1CCO[C@@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1831032908	AVVLHNIYHRLMIT-DKLCPLSMSA-N	409.439	-0.226	30	20	HBED	
N=C1NCCN1CC(=O)NC1CCN(C2CCN(C(=O)C#CC3CC3)CC2)CC1	1834703444	XTFOJMCRMRNAQL-UHFFFAOYSA-N	400.527	-0.189	30	20	HBED	
N#CCC(=O)N1CCO[C@]2(COCCN(C(=O)C(F)(F)C(F)(F)C(=O)O)C2)C1	1834755778	CLUHDMDSTDCPBN-CYBMUJFWSA-N	411.308	-0.288	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3nnc(C)s3)CCO2)C1	1836076926	RUXAKCXGXJGNIC-LIRRHRJNSA-N	422.507	-0.116	30	20	HBED	
N#CCCC(=O)N1CCC(OC2CCN(C(=O)CN(CCO)CCO)CC2)CC1	1837795779	QEKOFTYFXZOXIN-UHFFFAOYSA-N	410.515	-0.425	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3nccnc3C(N)=O)CCO2)C1	1838330316	BROLNYHJLOEYDJ-VBKZILBWSA-N	417.466	-0.142	30	20	HBED	
CCC(=O)N[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838733024	KAXKJBPMDKXBCQ-VLIAUNLRSA-N	417.466	-0.129	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)NC=O)CCO2	1839164004	UHDQDFHVOPZTNF-BEFAXECRSA-N	411.455	-0.913	30	20	HBED	
Cc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cc1O	1839268044	SKEUDSGBOGKFHD-FQEVSTJZSA-N	402.403	-0.141	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cccc3nccn13)CCO2	1839553181	LGNLCILNSYYKHQ-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3)C2)C1	1839887790	HORSRNAZHQESFD-SUMWQHHRSA-N	401.410	-0.067	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3[nH]nc4ccncc34)C2)C1	1840041914	OXJGTZXLJLXEIC-LJQANCHMSA-N	413.390	-0.884	30	20	HBED	
Cc1c(F)ccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1N	1840041921	POJJENLUHLJQRW-FQEVSTJZSA-N	419.409	-0.126	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)S)CCO2)C1	1840161543	SVSCZJHFTHGVIB-IIYDPXPESA-N	402.517	-0.531	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H]3CCNC(=O)C3)CCO2)C1	1840230780	VBLYINLBWJMNEY-QYWGDWMGSA-N	423.510	-0.458	30	20	HBED	
COC(=O)[C@@H]1CNC(=O)CN1CC(=O)N1CCN([C@@H](C#N)c2cccs2)CC1	447916832	PUJZCQWUZSZTBR-KBPBESRZSA-N	405.480	-0.570	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCOc3ccc(S(C)(=O)=O)cc32)C1=O	478430230	LIJRQWGLFDALQW-UHFFFAOYSA-N	407.404	-0.208	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cc(C(=O)OC)ccc2F)CC1	491054644	VFWYKKSPJPLEJF-UHFFFAOYSA-N	406.414	-0.003	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cccc(Cl)c2F)c(=O)n1CC(N)=O	531588685	FAESVAMXJHAOPV-UHFFFAOYSA-N	420.853	-0.007	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C#N)cc3)CC2)CC1	532470514	ROBDINIOEOAGLR-UHFFFAOYSA-N	406.512	-0.393	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CCn2nc(O)c3ccccc3c2=O)CC1	729257602	IPIFYKPOCVIKMT-UHFFFAOYSA-N	411.462	-0.224	30	20	HBED	
C#CCN1CCN(C(=O)CN(CCOC)S(=O)(=O)c2ccc(C#N)cc2)CC1	749873931	HCWOTBRVRCUZAB-UHFFFAOYSA-N	404.492	-0.027	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@H](C)C(=O)N2CCN(c3ccccc3)CC2)CC1	761033149	SDEXQOGTWUUFNT-GOSISDBHSA-N	419.551	-0.191	30	20	HBED	
CC(C)(C(N)=O)C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	769675836	FELJUFNWVICTBF-UHFFFAOYSA-N	422.463	-0.554	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2cccnc2-n2ccnc2)CC1	787445853	YTVXLSYPDXKLQN-UHFFFAOYSA-N	411.466	-0.670	30	20	HBED	
COC(=O)[C@H](Cn1ccnc1)NC(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1	807282682	QDULUCWXFBDFOE-WFASDCNBSA-N	405.436	-0.220	30	20	HBED	
C[C@@H](CC(=O)NCCCCS(N)(=O)=O)/N=C1/NS(=O)(=O)c2ccccc21	818119812	NUWQHUWQVWDBRG-NSHDSACASA-N	402.498	-0.311	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N[C@@H](C)COC)sc(=Cc2ccccn2)c1=O	838159913	BCZRVDTXPYIUQD-ZDUSSCGKSA-N	402.476	-0.395	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc3c(c2)CCC3)c(=O)n1CC(N)=O	1116156377	ASFPIOXATIEQLA-UHFFFAOYSA-N	408.483	-0.311	30	20	HBED	
N#Cc1ccc([C@H](C(N)=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1	1319382994	CQADKERCJFOXMR-SJLPKXTDSA-N	419.507	-0.994	30	20	HBED	
Cc1nn(C)c(N2CCN(c3nnc([C@H](C)NS(C)(=O)=O)n3C)CC2)c1C#N	1322675958	NEOCFPCJJNVLEU-LBPRGKRZSA-N	407.504	-0.335	30	20	HBED	
CS(=O)(=O)CCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1620162468	PQONSGWHBGZYBF-GJZGRUSLSA-N	421.527	-0.160	30	20	HBED	
NS(=O)(=O)C[C@H]1CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1	1653070210	VRGMQMLNZAFXHU-NSHDSACASA-N	400.482	-0.748	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(CN(C(=O)CN3CCCC3=O)CCO2)C1	1781267233	PRQGGKXBWLJBHW-FQEVSTJZSA-N	407.467	-0.052	30	20	HBED	
C=C1CC(C(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)CN(CCO)CCO)C2)C1	1781836249	UKNVANYJMYKEID-WIYYLYMNSA-N	409.527	-0.247	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CS(=O)(=O)CC)[C@H]2C1	1784446213	PTUJHJYACZDKJU-UGUYLWEFSA-N	400.497	-0.561	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(C)(C)NCCC#N)[C@H]2C1	1786859129	MOZWYJJWUONJAE-QAETUUGQSA-N	419.526	-0.061	30	20	HBED	
O=C(Cn1cnnn1)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@H]3CCCCO3)C[C@@H]21	1787092572	GQJYEXFVENZIGQ-UQIYGKHHSA-N	421.458	-0.818	30	20	HBED	
CN[C@@H](CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C/N=C/c3ccco3)[C@H]2C1)C(=O)O	1788678305	XRPJBSXRFIVQMF-ZNSHCGBNSA-N	420.466	-0.259	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cc3cc[nH]n3)[C@H]2C1	1790654595	QTSMWLKZRDPOBG-MLCVQOOXSA-N	401.467	-0.210	30	20	HBED	
CC(C)c1nc(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)no1	1791072423	KAVAQVARHHEEEO-IHRRRGAJSA-N	404.423	-0.197	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)NS(=O)(=O)CC)C2	1793353662	BKTDJNSORPKWOD-NPJQDHAYSA-N	417.528	-0.505	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1CCOC1=O	1797170476	UNJBPRHGPIFCCL-JLVBRIDZSA-N	423.466	-0.072	30	20	HBED	
Cn1cnc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)/C=N/O[C@@H]2CCCCO2)n1	1797812011	XAQSTRCKFPNMCW-XMXMKSKSSA-N	406.443	-0.453	30	20	HBED	
N#Cc1c[nH]c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CNC(=O)c2cccnc2)C3)c1	1798690598	CDXNPUQRVDNXBG-HGKCTWBKSA-N	422.445	-0.085	30	20	HBED	
C[C@@H](NC=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COc1ccccc1C#N	1801991682	FSXQPZYYPNLQNK-JNNRSPCRSA-N	400.435	-0.339	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)CC(N)=O)C2)C1	1837393261	NULGTNLXZQBAED-QEEYODRMSA-N	411.499	-0.473	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(O)nn3)C2)C1	1837394651	GIFXLMNAKQKARK-YWZLYKJASA-N	420.466	-0.175	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837440713	VEYATNHBZKIEJG-RZBRSOPZSA-N	420.510	-0.047	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3C=CCN3)C2)C1	1837528294	DZEWMFVAXRFJIV-PXADHFOBSA-N	422.482	-0.500	30	20	HBED	
C[C@H](C(=O)N1CCO[C@]2(COCCN(C(=O)CCC#N)C2)C1)N1CCN(C)CC1	1839101728	QRLCCMZDDPTLQJ-XLIONFOSSA-N	407.515	-0.618	30	20	HBED	
COc1cccc(CC(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)n1	1840040846	AUBYSJUTEDAUHU-HXUWFJFHSA-N	417.418	-0.823	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCNC(=O)C1)CCO2	1840229320	ZSUWVTXIMOQFDC-BEFAXECRSA-N	411.524	-0.112	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccncc3=O)C2)C1	1840295092	VKAJXRVRVOAQNN-NRFANRHFSA-N	416.478	-0.107	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCn3cncn3)CCO2)C1	1840358215	WDNISWXUVRBCHA-OXJNMPFZSA-N	421.498	-0.302	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CSc3nc[nH]n3)CCO2)C1	1840378677	GHFFUOAYLUZHLE-KSSFIOAISA-N	423.495	-0.609	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)[C@H](C)N1CCN(C)CC1)C2	1841055191	FJDMQMWQVDPEBX-TUYSUELWSA-N	403.527	-0.316	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC(N4CCNC4=O)CC3)CC2)o1	53284939	LUJDPOFZMZIUCZ-UHFFFAOYSA-N	401.471	-0.007	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CCO1	409492013	CEWPBQACHJLIDI-CQSZACIVSA-N	418.472	-0.399	30	20	HBED	
CCN(CCC#N)S(=O)(=O)N(CCCN1CCOCC1)[C@@H]1CCS(=O)(=O)C1	409559207	YFUPGXRPFNBLRC-MRXNPFEDSA-N	422.573	-0.322	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1	409594170	HEPNENPGWKHPJX-UHFFFAOYSA-N	423.495	-0.545	30	20	HBED	
CCOC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1	428059337	IADDWODVDQHNDW-AGIUHOORSA-N	424.479	-0.202	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCCN1CCC[C@@H](C(N)=O)C1	481494044	OMSVKWWSDKARHQ-GDBMZVCRSA-N	421.523	-0.071	30	20	HBED	
Cc1ccc(NC(=O)C(=O)NCC(=O)NCC#N)c(C)c1S(=O)(=O)NC1CC1	509002987	VLTAUNJKBOONOY-UHFFFAOYSA-N	407.452	-0.561	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccccc2C[S@@](C)=O)CC1	546568508	YHHGJAIRILITKJ-MUUNZHRXSA-N	406.508	-0.050	30	20	HBED	
COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2CC[C@H]1N2C(=O)C(=O)NC1CCN(CC#N)CC1	588126407	JJNTUFXAVIXKPI-KBXIAJHMSA-N	406.439	-0.958	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@@H](CO)Cc1cnn(C)c1	1157612589	IVQGPHCQJAXSRX-CJNGLKHVSA-N	405.480	-0.074	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)o2)CC1	1325254434	USGZLWAOKRODFU-UHFFFAOYSA-N	409.464	-0.098	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(Cc2nc[nH]n2)CC1	1628536102	KNGWPTBYKYTIFY-CYBMUJFWSA-N	403.468	-0.312	30	20	HBED	
CN(C)C(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1747540319	NSYKFOMRPAEZMD-HNNXBMFYSA-N	400.487	-0.221	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)CN3CCN(C)CC3)CCO2)C1	1778971184	HXFCQQDJRSBQIQ-DYESRHJHSA-N	408.543	-0.363	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)Cn3ccncc3=O)CCO2)C1	1778972322	BQGVGYBQYXQOAQ-FOIQADDNSA-N	404.467	-0.354	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)CNC(=O)c3cc(C)on3)C2)C1	1779120437	IXUJCTUQCDKUKV-YWZLYKJASA-N	418.450	-0.419	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3C(=O)CNC3=O)C[C@@H]21	1788570444	SPFYYYZSQNBNSA-ZQDZILKHSA-N	422.482	-0.909	30	20	HBED	
CN[C@@H](CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/N3CCCCC3)[C@H]2C1)C(=O)O	1788601781	KKBCXMJNJJMICI-VZTHYTPZSA-N	423.514	-0.500	30	20	HBED	
CC(C)(C)OC(=O)NC[C@H](O)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)C#CC(=O)O)C2	1793011858	HVNOSGFPJXZOOL-CRWXNKLISA-N	409.439	-0.402	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C[C@@H]1NC(=O)NC1=O	1794210868	WRNVBIUFBMHRPI-FZKCQIBNSA-N	416.478	-0.079	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCOCC1)C2	1795598673	UHHWYNCKFKJRJF-ALXJQNPVSA-N	407.515	-0.810	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1snnc1C	1796587527	IMHFWGUEVDQOQH-IEWDVVTQSA-N	405.480	-0.092	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCn1ccnn1	1801390959	COLKZFJABNXQIJ-SCAQPMJSSA-N	403.487	-0.460	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC2(CCN(C(=O)[C@@H]3C[C@H](O)CN3)CC2)C1	1804856696	XVCCQDRWNQTURZ-FEFZKZJHSA-N	404.511	-0.201	30	20	HBED	
CNC(=S)NCCC(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1810313125	ZIJHMTNSHSAICS-KDOFPFPSSA-N	417.491	-0.341	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](O)[C@@H](C)CC)C2)C1	1829762319	DECDKBZYBBZYPG-WBYBQGRESA-N	423.510	-0.292	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCC(C)=O)CCO2	1834863278	WQMLBCGFSIKFNL-MWGFUINXSA-N	407.467	-0.330	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)COC(=O)C(F)(F)F)CCO2)C1	1837319961	OVUZMEUXFPGUKZ-QMTHXVAHSA-N	414.402	-0.133	30	20	HBED	
CC(C)(C)n1cc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cn1	1840040841	ASNGDVLIJNFFJH-FQEVSTJZSA-N	418.450	-0.204	30	20	HBED	
CN(CC(=O)N1CC2(CCCN2C(=O)/C=N/O[C@H]2CCCCO2)C1)C(=O)C(=O)O	1844302843	QOFQHHFUXKFFSQ-OMPOGXFXSA-N	410.427	-0.738	30	20	HBED	
CC(C)(C)OC(=O)NCCOCC(=O)N1CC2(CCCN2C(=O)C#CC(=O)O)C1	1846196306	JUELYCBGWAVQKC-UHFFFAOYSA-N	409.439	-0.181	30	20	HBED	
C=C(C)[C@H]1OCC[C@H]1CNC(=O)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1	430539919	MHGHKQZYXSUDAS-FUHWJXTLSA-N	408.499	-0.913	30	20	HBED	
COCCC(=O)N1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	476619295	UBJQQHFNZUCTPW-CQSZACIVSA-N	408.480	-0.068	30	20	HBED	
Cc1ccc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(C)c2=O)cc1	489123801	XWEDLBTVYJDKGG-UHFFFAOYSA-N	412.515	-0.293	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C#N)o3)CC2)C[C@@H](C)O1	557791888	XRIMRMXKYNLHEY-BETUJISGSA-N	418.497	-0.188	30	20	HBED	
C=C(C)CN1CCC(NC(=O)C(=O)N2CCN(C(=O)CN3CCCC3)CC2)CC1	561453622	NIZOOLJNQAQKLU-UHFFFAOYSA-N	405.543	-0.090	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)NC[C@H]2CCC[C@]23NC(=O)NC3=O)c1	569057375	RIQNHLLFRRTWAE-PXAZEXFGSA-N	405.436	-0.669	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2cccc(C)c2)c(=O)n1CC(N)=O	608911732	OMQYTRVNIWVBJM-UHFFFAOYSA-N	414.487	-0.641	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NC2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1	609825062	YRVVFTUCJDURME-UHFFFAOYSA-N	414.509	-0.122	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)NCC(=O)Nc2ccc(F)c(F)c2)CC1	728573286	NCSHBBRTYVOVIS-UHFFFAOYSA-N	407.421	-0.614	30	20	HBED	
CCOC(=O)[C@H]1CCCN(S(=O)(=O)NCCN/C(O)=C2\N=CC=CC2=O)C1	735083146	SOEPZBNCVGIJSX-TZFAWSOVSA-N	400.457	-0.378	30	20	HBED	
CCOC(=O)C(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)NCC#N)c2)CC1	735814753	DWVKZIGVFPDVCF-UHFFFAOYSA-N	422.463	-0.356	30	20	HBED	
C=CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)NCCO)s1	745151390	JBVSRJNPWIXOGA-SECBINFHSA-N	405.454	-0.424	30	20	HBED	
N#CCn1cc(NC(=O)C(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)cn1	746366878	WHUQOUXJZWAVEJ-UHFFFAOYSA-N	409.450	-0.194	30	20	HBED	
CN1C(=O)N[C@]2(CCC[C@@H]2CNC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1=O	752041903	IHWWDEKARINJKY-ZMZPIMSZSA-N	419.463	-0.438	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC(C(=O)NCCO)CC1	771769405	LVIDTYSEPZFDNF-ZDUSSCGKSA-N	408.480	-0.428	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCNC(=O)CC2)cc1	784462154	QTUKPSAMLROEFN-RCCKNPSSSA-N	421.479	-0.214	30	20	HBED	
CCN1CCN(C(=O)[C@H](C)OC(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	916604712	NMZSUGQXNYMPHK-AWEZNQCLSA-N	408.480	-0.068	30	20	HBED	
CCCC(=O)N[C@@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782010036	AMSVVFCDCSPEJG-BXTJHSDWSA-N	407.467	-0.107	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(CCN(C(=O)CCn3cncn3)C2)C1	1784342866	TWDULYPXKGTOJM-IBGZPJMESA-N	403.487	-0.220	30	20	HBED	
Cc1cc(NC(=O)CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)no1	1787492790	CLGQRSAIWLGYDE-IHRRRGAJSA-N	418.406	-0.621	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1O	1792451632	JVWSGCNPCKLLLF-WXQHOCMDSA-N	421.494	-0.173	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(=O)nc3sccn13)C2	1800777802	CWRCDUCEOBNTTR-CULMDFNYSA-N	416.415	-0.953	30	20	HBED	
CCOC(=O)c1cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)ccn1	1800777986	OPPWPRIYBYIKMA-ZSBFGKGUSA-N	415.402	-0.451	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@H]1CCc2nc(NC(=O)CC[C@@H](N)C(N)=O)sc2C1	1815053207	FFKBJKCTLAKDFW-GRYCIOLGSA-N	407.496	-0.314	30	20	HBED	
NC(=O)c1ncccc1C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831208946	BTJYEOYHLXMLOQ-OAQYLSRUSA-N	412.446	-0.336	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCN3CCOCC3)C2)C1	1831391546	QNVKCPQEJYIWJA-NQIIRXRSSA-N	423.510	-0.797	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)c4cccnc4C(N)=O)CCO3)C2)CC1	1833307308	BVNQXEIMRDEQGT-HXUWFJFHSA-N	413.434	-0.446	30	20	HBED	
CN(C)C(=O)NCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1838732863	CSPYNSIZDTZFLF-LJQANCHMSA-N	418.454	-0.772	30	20	HBED	
CN(C)c1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cn1	1840042341	OPMDWERAKSOPOL-FQEVSTJZSA-N	416.434	-0.694	30	20	HBED	
CSc1ncccc1C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840042414	UKQRAKQYOUMCFG-LJQANCHMSA-N	419.459	-0.039	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)/C=C/c3cnccn3)C2)C1	1840044283	SSBSZMZRUMZFGD-SNDJDQCESA-N	400.391	-0.966	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCCCC3=O)CCO2)C1	1840103439	BESLZEOCEGXNGC-UTKZUKDTSA-N	421.494	-0.506	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)N3CCN(C)CC3)C2)C1	1840843552	UPHGXZOIHBUIPU-RXVVDRJESA-N	406.527	-0.508	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCCC12CN(C(=O)CN1CCS(=O)(=O)CC1)C2	1844235519	IRGDBNYNKHVJAP-OAHLLOKOSA-N	413.540	-0.507	30	20	HBED	
CN1CCN(CCNC(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)CC1(C)C	443123785	OLEYTXRFZILRTB-UHFFFAOYSA-N	424.509	0.279	30	20	HBED	
N#CC(C(=O)NC1CCCC1)=c1sc(=Cc2ccc(C#N)o2)c(=O)n1CC(N)=O	525777923	CKUUZDFIPFYHRK-UHFFFAOYSA-N	411.443	-0.578	30	20	HBED	
CC(C)(C(N)=O)N1CCN(C(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)CC1	570556962	CWFMRKBGORZHRK-UHFFFAOYSA-N	410.438	-0.514	30	20	HBED	
CS(=O)(=O)NCCn1c(=C(C#N)C#N)sc(=Cc2ccc(F)c(F)c2)c1=O	727164481	POAJHMIQQFBZMW-UHFFFAOYSA-N	410.427	-0.236	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccccc2)c(=O)n1CCS(C)(=O)=O	729675116	SNDNTJXEWHAJBJ-UHFFFAOYSA-N	417.512	-0.240	30	20	HBED	
CCn1nccc1C=c1sc(=C(C#N)C(=O)C(C)C)n(CCS(C)(=O)=O)c1=O	753790635	RPRCMUIKTHQXPT-UHFFFAOYSA-N	422.532	-0.101	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cccc([N+](=O)[O-])c2)c1=O	758053423	IGUHRXJQQYXGNR-UHFFFAOYSA-N	424.438	-0.187	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)CC1	761033150	SDEXQOGTWUUFNT-SFHVURJKSA-N	419.551	-0.191	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	765406756	UQHCPSXSPKTXQW-HNNXBMFYSA-N	417.491	-0.881	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(CC[S@@](C)=O)CC1	765639128	DFNZYSCPFBGVEO-RMKBEBRYSA-N	412.537	-0.252	30	20	HBED	
C#C[C@H](NCC(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1)[C@H]1CCCO1	775789219	LBTUWMUWSLKANU-JKSUJKDBSA-N	410.496	-0.105	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CC(n3cc(C(=O)OC)nn3)C2)cc1	779547894	XGFPGIJXWPZIMJ-UHFFFAOYSA-N	403.420	-0.327	30	20	HBED	
C[C@@H](CC(=O)N1CCN(c2nc[nH]n2)CC1)/N=C1/NS(=O)(=O)c2ccccc21	1452540810	NFMVOJBVLJYWLM-LBPRGKRZSA-N	403.468	-0.029	30	20	HBED	
N#Cc1cc(=O)n(CC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cn1	1559430889	LJEADUPBZGQPSM-UHFFFAOYSA-N	423.401	-0.074	30	20	HBED	
C[C@@H](CC(=O)N(C)CC(=O)N1CCN(C)CC1)/N=C1/NS(=O)(=O)c2ccccc21	1634449846	WIPDEXBJDNVKEL-AWEZNQCLSA-N	421.523	-0.264	30	20	HBED	
CCO[C@]1(c2nnc(N3CCO[C@H](C#N)C3)n2CC(=O)N2CCOCC2)CCOC1	1746736031	SIHVDACELIBSLS-DNVCBOLYSA-N	420.470	-0.482	30	20	HBED	
CCS(=O)(=O)NCCn1c(CN2CCCC2=O)nnc1N1CC[C@](F)(C#N)C1	1747449297	YINUIXWSZWAFMW-INIZCTEOSA-N	413.479	-0.218	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CC[C@@]2(C1)CN(C(=O)CN1CCOC1=O)CCO2	1779014748	IYWKKALPODUDPQ-FUNKKEAFSA-N	407.471	-0.260	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@@]3(CN(C(=O)c4cc5n(n4)CCNC5=O)CCO3)C2)c1	1780333020	OBBDGCYFJGHVKH-FQEVSTJZSA-N	423.433	-0.416	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@@]2(CCN(C(=O)CN(CCO)CCO)C2)C1	1783255517	BSXIDESAXRUNDH-FUHWJXTLSA-N	403.545	-0.943	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCN3CCOCC3)C[C@@H]21	1784479956	NTIWNHNCTYHATK-XWSJACJDSA-N	407.511	-0.273	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@H]3NC(=O)NC3=O)[C@H]2C1	1785149002	AWOQJXFWQJPCAO-FQKPHLNHSA-N	408.455	-0.845	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCCC3=O)[C@H]2C1	1786729848	IUSJZERPDWKXKD-ORIYOMJCSA-N	418.494	-0.553	30	20	HBED	
C[C@H](C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C/N=C/c3ccco3)[C@H]2C1)n1cnnn1	1788681170	OKKSDBOJUOESBJ-QWVLOAHRSA-N	415.454	-0.074	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1CC1)[C@@H]1SC(=N)NC1=O	1793259258	SGSSNQRLHFDUNK-APDPGRRMSA-N	404.492	-0.208	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1C(=O)C=CC1=O)C2	1793354175	MJRRCYVJSRXXMA-BKEDOTJMSA-N	405.451	-0.518	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1C(=O)C=CC1=O	1793612875	IVWRJUMDAAEUKD-BKEDOTJMSA-N	420.466	-0.308	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCc2sccc2C1	1793898294	USIGWIOYPKJWSX-YVWYUNDQSA-N	417.487	-0.216	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCOCC1	1795441207	HFCLNMUFTWKMGN-HGKCTWBKSA-N	409.483	-0.582	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCn1cncn1)C2	1797818214	LOSDNGWZJRNGIT-PMCCCXDYSA-N	420.470	-0.213	30	20	HBED	
CN(C)C(=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1ccc(F)c(C#N)c1	1799325103	ATNIHGMKFLJTME-JLVBRIDZSA-N	402.426	-0.082	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)n1cncn1	1801360215	SYEIQMSGHPEMEX-MPTYRVRUSA-N	405.455	-0.062	30	20	HBED	
N#CCC(=O)N1CC[C@@H](CNC(=O)CN2CCS(=O)(=O)CC2)[C@H]1c1cccnc1	1804195567	ZVSJQUMQENVTHT-QFBILLFUSA-N	419.507	-0.269	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCCC[C@@H]1c1cc(NC(=O)CN(CCO)CCO)n[nH]1	1822022659	HYNXIQFERYLKDH-NVXWUHKLSA-N	421.498	-0.273	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccnn3)C2)C1	1829770439	PQNNTVAIDFXHGJ-PRPIBZDOSA-N	415.450	-0.595	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cccn(C)c3=O)C2)C1	1831387673	RQCILOVFIPPEQQ-IIBYNOLFSA-N	417.462	-0.506	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1831396741	ILNYCSKBKBPZMD-FOIQADDNSA-N	400.435	-0.005	30	20	HBED	
N#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCN1C(=O)C=CC1=O)CCO2	1832019460	PETXBVBXHDUMAA-IBGZPJMESA-N	404.423	-0.938	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC1CCN(C2CCN(C(=O)COCCO)CC2)CC1	1834716629	FPMLDRCXDRMLSD-UHFFFAOYSA-N	423.558	-0.151	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CNC(=O)c3ccco3)CCO2)C1	1836130515	POBYHRWRSUORLB-ACJLOTCBSA-N	411.480	-0.216	30	20	HBED	
COC(=O)NCC(=O)N1CCOC[C@@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837567530	PZFCLGQREITZMT-SVRLSDIQSA-N	422.438	-0.489	30	20	HBED	
N#CC1(C(=O)N2CCC(OC3CCN(C(=O)[C@H](O)N4CCOCC4)CC3)CC2)CC1	1837790165	BIKWFDIARMVKDM-IBGZPJMESA-N	420.510	-0.061	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cc(O)ncn4)C3)C2)c1	1838732999	IEBVHDWQASWBKI-LJQANCHMSA-N	412.406	-0.234	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)N(C)C)C2)C1	1839887166	YDRHROCCONEKSA-QGZVFWFLSA-N	418.441	-0.075	30	20	HBED	
Cc1n[nH]c(C)c1CC(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840043571	GXPYTTZXBCSDMP-LJQANCHMSA-N	404.423	-0.887	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cc(O)ncn4)C3)C2)CCC1	1840812542	WQNYBUDQHJYOND-LJQANCHMSA-N	401.423	-0.054	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cc(C)c(O)nc3=O)C2)C1	1840845089	GCHAHPSPSCKZPA-FQEVSTJZSA-N	418.450	-0.873	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)CN2C(=O)CSC2=S)C1	1847050929	NKJYJOLWQUPHKI-PLNGDYQASA-N	422.532	-0.092	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN(C)[C@@H]3CCN(S(C)(=O)=O)C3)CC2)o1	428797462	QGZSNVNPTBLOIU-CQSZACIVSA-N	410.500	-0.531	30	20	HBED	
Cc1ccc(C(=O)NC[C@](C)(O)CN2CCOCC2)cc1S(=O)(=O)NCC#N	434328459	YXRUSMIYMWSBCB-SFHVURJKSA-N	410.496	-0.390	30	20	HBED	
COC(=O)[C@H]1[C@@H](O)CCCN1C(=O)C(=O)Nc1nn(-c2ccc(C#N)cn2)cc1C	445199330	TVGCDUHAPMMCLD-DZGCQCFKSA-N	412.406	-0.089	30	20	HBED	
Cn1nccc1C=c1sc(=C(C#N)C(=O)N2CCCC2)n(Cc2ccon2)c1=O	480940008	ZDDCNFWWZCQQKQ-UHFFFAOYSA-N	410.459	-0.195	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(C(=O)NCCO)nn2)CC1	488387420	HTYQQBSTOKZHJW-UHFFFAOYSA-N	416.463	-0.419	30	20	HBED	
CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccnn3CC)c(=O)n2CC)CC1	512742332	LYBGIHWKDSWBIF-UHFFFAOYSA-N	414.535	-0.187	30	20	HBED	
N#CC(C(=O)N1CCCC1)=c1sc(=Cc2ccc(F)cc2F)c(=O)n1CC(N)=O	524282238	XTNSNPRXVWYUOI-UHFFFAOYSA-N	418.425	-0.201	30	20	HBED	
N#C[C@H]1COCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	525699063	RLJOFTICVUNESU-ZDUSSCGKSA-N	401.466	-0.379	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)N2CCC(C(=O)NCCCO)CC2)c1	562170541	PNCPBVDXYBDPFH-UHFFFAOYSA-N	408.480	-0.426	30	20	HBED	
N#C[C@H]1CN(C(=O)CN(CC(=O)N2CCO[C@@H](C#N)C2)Cc2ccccc2)CCO1	564313149	YLBIKQWLWZRADY-OALUTQOASA-N	411.462	-0.009	30	20	HBED	
N#Cc1ccc([C@H](O)CN2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)cc1	763492018	LCTLRPLODZPLJK-DLBZAZTESA-N	413.521	-0.274	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NCC[C@](O)(c1nccn1C)C(F)(F)F)[C@H]1CCCO1	787066208	FOIPUFSGYFUJTF-OZVIIMIRSA-N	402.373	-0.027	30	20	HBED	
C=CCNC(=O)NC(=O)CN1C[C@H]2[C@@H](C1)OCCN2C(=O)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@@H]21	1218325999	PMSZACZAKCYOHS-MBQAYPMFSA-N	404.467	-0.667	30	20	HBED	
COCCN(CCC#N)c1nnc(C(=O)N2CCCC2)n1C[C@]1(O)CCN(C)C1	1316098868	VRLMODGAHJGXNT-IBGZPJMESA-N	405.503	-0.053	30	20	HBED	
CS(=O)(=O)c1ccc([C@@H]2CN(S(=O)(=O)N3CCO[C@@H](C#N)C3)CCO2)cc1	1665225586	XIQRGOKGDPNITH-HOCLYGCPSA-N	415.493	-0.067	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1CCN(C)CC1	1792550221	PFJNUILKFVIOTR-XDQJMNONSA-N	404.511	-0.224	30	20	HBED	
NC(=O)[C@@H](N)CCC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)C#CC1(O)CCCCC1)C2	1796082998	MKXCBOZVEVATRN-YVSFHVDLSA-N	404.511	-0.084	30	20	HBED	
CS(=O)(=O)Cc1ccc(C(=O)N2[C@H]3CC[C@@H]2C[C@H](NC(=O)C#CC(=O)O)C3)cn1	1796541703	XJUCRDBJYRKZAA-MUJYYYPQSA-N	419.459	-0.034	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797742046	JISMVKUPMJTLJE-MJYALJLWSA-N	423.514	-0.801	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@H]1CCN(C(=O)CNC(N)=O)[C@H]1c1cccnc1	1802497826	KSEWNVDABWJVJR-RVBASHTNSA-N	414.466	-0.386	30	20	HBED	
O=C(O)C#CC(=O)NC[C@H]1CCN(C(=O)CCN2CCOCC2)[C@H]1c1cccnc1	1812876788	XCVPFIWNMBHEHF-UTKZUKDTSA-N	414.462	-0.102	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830050168	KRRBXUWYFFNNFD-RDTXWAMCSA-N	415.512	-0.327	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)Cn3ccnn3)CC2)CC1	1834893763	ROFIXCWGGZZKTK-INIZCTEOSA-N	402.499	-0.112	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCC#N)CCO2)C1	1835352399	XVRVCUZQOKPOSO-YOEHRIQHSA-N	416.500	-0.926	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)CC(N)=O)C2)C1	1837393259	NULGTNLXZQBAED-AVYPCKFXSA-N	411.499	-0.473	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](O)N1CCOCC1)CCO2	1837520823	FBGBYNALCRKJJU-QRFRQXIXSA-N	411.499	-0.694	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)Cn4ccnn4)C3)C2)cc1	1838949975	HZEMSFHGTKMARD-HXUWFJFHSA-N	410.434	-0.080	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCn3ccnn3)C2)C1	1839228629	KEXARYPZADEZAS-VQIMIIECSA-N	422.486	-0.075	30	20	HBED	
CC(=O)NCCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1839885338	PZBUGTGWFQWPQW-IBGZPJMESA-N	403.439	-0.517	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cnnn3)C2)C1)C(F)(F)F	1839892512	QRGHDPQUAAFELL-AWEZNQCLSA-N	404.349	-0.752	30	20	HBED	
CN(C)c1ccncc1C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041190	XFFRYOKSODTIIF-HXUWFJFHSA-N	416.434	-0.694	30	20	HBED	
C=CCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc4n(n3)CCCNC4=O)C2)C1	1840173801	RWCMSKYCPGNHBE-FQEVSTJZSA-N	417.466	-0.337	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)c4cnc(O)nc4O)C3)C2)CCC1	1840813707	QAPHEDRERADHMO-IBGZPJMESA-N	417.422	-0.348	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CC2(CCCN2C(=O)CN(CCO)CCO)C1	1846033978	MHDBIRZMHJZBCN-UHFFFAOYSA-N	407.511	-0.825	30	20	HBED	
CCN(C1CN(S(=O)(=O)N(C)C[C@@H](C)C#N)C1)S(=O)(=O)N(C)C[C@H](C)C#N	410412524	CPEYYISECOBMTJ-UONOGXRCSA-N	420.561	-0.335	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)C(=O)N1CCN(c2cc(C#N)ccn2)CC1	445670505	RTHDKVYUBSXCKM-CYBMUJFWSA-N	403.468	-0.298	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(C(=O)CN(C)C)CC1	480324313	HOARJEBLPHLUHH-AWEZNQCLSA-N	407.496	-0.543	30	20	HBED	
CCOC(=O)C=c1sc(=Cc2cc(C#N)cs2)c(=O)n1CC(=O)NCCOC	480326401	NHLXFTXAORKHJP-UHFFFAOYSA-N	421.500	-0.222	30	20	HBED	
CN(CCC#N)S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	502327007	RFMWDYNGWRPJLL-UHFFFAOYSA-N	417.469	-0.009	30	20	HBED	
N#CCCn1ccc(NC(=O)C(=O)N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)n1	504756405	NHUGBBCBFVHCNP-CQSZACIVSA-N	424.483	-0.612	30	20	HBED	
C=CCNS(=O)(=O)c1ccc(C(=O)N=c2nc(CS(C)(=O)=O)[nH]o2)cc1	522892009	LEIMFDZMMJHMHC-UHFFFAOYSA-N	400.438	-0.247	30	20	HBED	
COCc1cccc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CC(N)=O)c2=O)c1	525265597	NCDCOVHZJJBTRG-UHFFFAOYSA-N	412.471	-0.677	30	20	HBED	
CN1C(=O)N[C@@]2(CCN(C(=O)CN(C)S(=O)(=O)c3ccc(C#N)cc3)C2)C1=O	557568297	GCDQQZYXNCSCDD-QGZVFWFLSA-N	405.436	-0.669	30	20	HBED	
Cc1nc2n(n1)C[C@H](NC(=O)C(=O)N[C@@H]1CCN(Cc3ccc(C#N)cc3)C1=O)CC2	574864516	MYQSOHJROOUMMH-IAGOWNOFSA-N	421.461	-0.194	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(-n3cncn3)c(F)c2)c(=O)n1C	592993980	QJAZZVAUCUQZAO-UHFFFAOYSA-N	410.434	-0.028	30	20	HBED	
N#C[C@H]1CN(C(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1	611643253	JXYAKCGDQJGOHI-OBJOEFQTSA-N	410.408	-0.530	30	20	HBED	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)COC(=O)[C@@H]2CNC(=O)N2)CC1	732362201	IHKDMTSSENUFME-LBPRGKRZSA-N	414.378	-0.321	30	20	HBED	
COCCC(=O)N1CCC(NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	768350786	FBIRXDKIAIJBGB-UHFFFAOYSA-N	408.480	-0.131	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)NCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1	782999624	QDTMPLYQLPDMQT-UHFFFAOYSA-N	418.516	-0.034	30	20	HBED	
C=CCNS(=O)(=O)c1cc(C(=O)NCCOCCS(N)(=O)=O)ccc1F	808118016	LLCBDXPZURMWLA-UHFFFAOYSA-N	409.461	-0.675	30	20	HBED	
O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)NCCS(=O)(=O)N1CCCC1	1304167558	SSBZOWUMOSSZLL-UHFFFAOYSA-N	414.509	-0.343	30	20	HBED	
C#CCNC(=O)COC(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c1ccccc1	1317731280	OVWRKFNBHSBMOK-AWEZNQCLSA-N	416.477	-0.939	30	20	HBED	
NC(=NOCC(=O)N[C@H]1CCS(=O)(=O)C1)c1ccc(N2CCC(O)CC2)cc1	1318809950	LSIDLCFVONNLIW-AWEZNQCLSA-N	410.496	-0.412	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)COC(=O)C(F)(F)F)C2)C1	1778891442	GFGBKKFMCZTUKX-BLLLJJGKSA-N	406.357	-0.040	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2ccc3nncn3c2)C1	1779073621	QAAGCSZFZJCTPJ-FOIQADDNSA-N	411.418	-0.055	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H](O)N2CCOCC2)C1	1779417673	LTJWZVRHPKDCCM-MJSCVDMRSA-N	401.529	-0.531	30	20	HBED	
CC(C)[C@@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CC[C@@H](N)C(N)=O)C[C@@H]21	1784532779	FJIRIFDOUJJMIR-JHZZJYKESA-N	400.545	-0.487	30	20	HBED	
CC(C)(C#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3nccnc3C(N)=O)[C@H]2C1	1789088236	UEDMLADPHAGOQQ-AVGNSLFASA-N	400.439	-0.281	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CC(F)(F)C(=O)O	1796350215	JZBDTBPTARZHKE-DABQJJPHSA-N	416.425	-0.032	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(N2CCN(C)CC2)CC1	1799190670	UPEDITPYIKFRDQ-OKYOBFRVSA-N	418.538	-0.606	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(Cl)nc3n[nH]cc13)C2	1800776118	SOWQVHOQHAUGGQ-WRBXQSRGSA-N	417.809	-0.098	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1n[nH]c3cccc(F)c13)C2	1800779646	ROCBREGBNGEHOX-YQYWCBKUSA-N	400.366	-0.007	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)S	1800984628	BPLRUZVWISFNPT-ARUSPNSKSA-N	407.496	-0.497	30	20	HBED	
N#CC1(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CN2C(=O)CSC2=S)CC1	1802104646	BOTIXBVVKMJTOZ-GNXNZQSNSA-N	408.505	-0.260	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCNC3=N)CCO2)C1	1835637838	PGBOCQXAXLUUQX-BEFAXECRSA-N	424.502	-0.916	30	20	HBED	
O=C1NC[C@@H](C(=O)N2CCOC[C@@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)O1	1837440529	MJYNGYHITQZOMK-HJUBCXRPSA-N	423.470	-0.977	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1839216564	BRHGFCJTZBOPLW-MGPUTAFESA-N	404.467	-0.243	30	20	HBED	
COc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c(F)c1	1840043706	PHKIAMGFDWDJKM-FQEVSTJZSA-N	420.393	-0.008	30	20	HBED	
CC(C)NS(=O)(=O)NCCNC(=O)N1C[C@H](C#N)[C@]2(C1)C(=O)Nc1ccccc12	429192441	RHWFUMYIUWRJFJ-UGSOOPFHSA-N	420.495	-0.126	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H](c2ccsc2)N(C)C)CC1	559749269	MDFIXAYLNASGOA-MRXNPFEDSA-N	407.540	-0.087	30	20	HBED	
CCN1C(=O)[C@H]2CN(C(=O)C(=O)Nc3cnn(-c4ncccc4C#N)c3)CCN2C1=O	613104994	CITYVIFYWITONS-CQSZACIVSA-N	422.405	-0.428	30	20	HBED	
O=C(NCCN/C(O)=C1/N=CC=CC1=O)NC[C@H](O)COc1ccc2c(c1)OCO2	732468262	JHIGOXREBVBOES-GHXQLAGASA-N	418.406	-0.019	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)Cc2cccc(NS(C)(=O)=O)c2)CC1	733150845	XRHUJXLJGGUHDB-UHFFFAOYSA-N	406.508	-0.116	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)N[C@@H]2CNC(=O)C2)cc1	784869503	XOVVVASAJCATBF-GPIITSRYSA-N	407.452	-0.557	30	20	HBED	
N#CCOc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	804427520	WVSVRFDFQZQNJN-NVQRDWNXSA-N	412.406	-0.048	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)N[C@H](C)COC)cc1	811832399	QFWBHFFLNQHKJE-GFCCVEGCSA-N	411.436	-0.384	30	20	HBED	
CC(=O)N1CCN(C(=O)[C@H](C)OC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	853704919	BBXBXOQIMFUPSH-ZDUSSCGKSA-N	422.463	-0.541	30	20	HBED	
CCN(CCC#N)C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	919059681	WXRCIPVVKGWWSS-UHFFFAOYSA-N	422.463	-0.274	30	20	HBED	
CNC(=O)CN1CCN(C(=O)CC[C@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)CC1	1251842393	JSELBHITRBYOTI-MRXNPFEDSA-N	412.450	-0.347	30	20	HBED	
Cc1nc(C(=O)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)ccc1C#N	1319781171	HMEMNCPNPGZAAI-AWEZNQCLSA-N	412.493	-0.464	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CS(C)(=O)=O)c1	1795361292	WXOSIRHPDZSCMG-JLVBRIDZSA-N	421.475	-0.185	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](O)NC(=O)OCC)C2	1797713477	PSIPZXGIYVNANT-AICCOOGYSA-N	413.471	-0.786	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CNC(=O)C1)C2	1797816576	LPKOXKJHHUQCMG-GXRNLNQOSA-N	408.455	-0.759	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C#N)c[nH]1	1798690921	NWYQKOBEBHDUBZ-OEYIWLLWSA-N	408.480	-0.230	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(CO)on1	1798730361	AVNPCIQBORFACD-YOEGPNAJSA-N	404.423	-0.772	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCCS1(=O)=O)C2	1799397430	PGUCMIKTNUDXDO-RBGFHDKUSA-N	415.512	-0.046	30	20	HBED	
C#CCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1cc(C)c(O)nc1=O)C2	1800997052	DNSIWFIYNTUIBL-JLVBRIDZSA-N	402.451	-0.350	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)CCN2CCOCC2)[C@@H]1c1cccnc1	1806956316	KIFJBCWZARVZMV-UTKZUKDTSA-N	414.462	-0.102	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H](CNC(=O)Cn2cnnn2)[C@@H]1c1cccnc1	1807610612	VXCSAYIVAITPOY-VPCYTDGVSA-N	424.465	-0.368	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3nccnc3C(N)=O)C2)C1	1830059448	COGMUMALMXTXFL-LJQANCHMSA-N	416.438	-0.805	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C3CCN(C)CC3)C2)C1	1831387680	JEKJOZPUHXYZRM-LAUBAEHRSA-N	407.511	-0.177	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3cncnc3)CCO2)C1	1833115281	ZEBLYRRWZQAPQU-JXFKEZNVSA-N	402.451	-0.486	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cnn(C)c1)CCO2	1834173746	JAUAETYKZSXNJX-HXUWFJFHSA-N	420.466	-0.001	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)OC)C2)C1)C(F)(F)F	1839894628	IVRGZBAEFRXNMN-OAHLLOKOSA-N	409.361	-0.083	30	20	HBED	
COC(=O)CSCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)S)CCO2	1840157371	MXTCVCNKVDNUFV-LRDDRELGSA-N	406.526	-0.333	30	20	HBED	
CCNC(=O)CN(CC)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	24680795	QZZHMORGYNEKSM-UHFFFAOYSA-N	421.523	-0.151	30	20	HBED	
N#Cc1ncccc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(N)=O	428377959	VVABPVIYPWBIEU-AWEZNQCLSA-N	401.448	-0.166	30	20	HBED	
N#CC1(CS(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)CCCCC1	444035893	KCORMWQEMAHNEZ-CABCVRRESA-N	405.542	-0.122	30	20	HBED	
CS(=O)(=O)c1ccc(NC(=O)C(=O)N(CCC#N)CCN2CCOCC2)cn1	446527236	PRGSLVNZPFMTLB-UHFFFAOYSA-N	409.468	-0.502	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1CC(=O)N1CCN(c2cnccn2)CC1	464865407	ZBKMAWKGYJQGDN-INIZCTEOSA-N	407.482	-0.002	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)NCCN3CCCS3(=O)=O)C2=O)cc1	486484454	CSDFOMBSNUHQKF-INIZCTEOSA-N	405.480	-0.006	30	20	HBED	
COCCNC(=O)CN1CCN(C(=O)c2ccc(-n3ncc(C#N)c3N)cc2)CC1	513141319	PTGHPBNUUYEXRU-UHFFFAOYSA-N	411.466	-0.153	30	20	HBED	
C=C(C)Cn1c(C(=O)NC(C)C)nnc1N1CCN(CC(=O)NCCOC)CC1	558989837	AVGFYUWVCSEVRW-UHFFFAOYSA-N	407.519	-0.123	30	20	HBED	
CC(C)NC(=O)CN1CCN(C(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)CC1	572210010	WZDKPTGNVQKLBA-UHFFFAOYSA-N	424.465	-0.254	30	20	HBED	
Cc1nc(S(=O)(=O)N2CCN(C(=O)C(=O)Nc3cnn(CC#N)c3)CC2)cs1	746394669	IGOGHLAZSJUFTQ-UHFFFAOYSA-N	423.480	-0.357	30	20	HBED	
CN1CCC[C@H]1C(=O)N1CCN(C(=O)NCCN/C(O)=C2/N=CC=CC2=O)CC1	766983823	RFHOILJMWSVWTH-HYEKCJMVSA-N	404.471	-0.539	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCSC[C@H]1S(C)(=O)=O)c1cc[nH]n1	772300220	OCYWRPZWWJKPML-LLVKDONJSA-N	404.470	-0.360	30	20	HBED	
CC(C)N(CCCNC(=O)COC(=O)[C@@H](C)n1cnc(C#N)n1)S(C)(=O)=O	798745038	FLSZCPNBLZPWSW-GFCCVEGCSA-N	400.461	-0.570	30	20	HBED	
Cn1c(=O)c2cc(NC(=O)C(=O)NCCNc3ncccc3C#N)cnc2n(C)c1=O	918269640	QEHNOLVGZPLIRS-UHFFFAOYSA-N	422.405	-0.934	30	20	HBED	
Cc1cc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCO[C@@H](C#N)C2)n(C)n1	1511658793	UTYLZODEAIDIGB-OCCSQVGLSA-N	408.488	-0.293	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](C)NC(=O)NCC)C2)C1	1778948834	KQGCNKMUZYFPLX-DYELUZBYSA-N	421.498	-0.618	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1780331464	VSELEKUYVFKXDM-SCLBCKFNSA-N	423.495	-0.342	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](C)N3CCN(C)CC3)C2)C1	1781102523	XQQZUUCGOWLWCZ-LVCYWYKZSA-N	406.527	-0.510	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782011216	PZBCJRLYMBHUDE-CXAGYDPISA-N	400.453	-0.977	30	20	HBED	
Cn1ncnc1C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C(C)(C)NCCC#N)C[C@@H]21	1785849799	UBNZEYPZVFLGKM-KKUMJFAQSA-N	403.487	-0.310	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)n1ccnc1	1793138859	GEOWBNJLYUSMJW-ZVRDBITFSA-N	401.467	-0.108	30	20	HBED	
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1CC1)[C@H]1SC(=N)NC1=O	1793259264	SGSSNQRLHFDUNK-MIGXYKPQSA-N	404.492	-0.208	30	20	HBED	
CCC(=O)N[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797740645	WTIHEDXOROQRRM-VESFRYNUSA-N	407.515	-0.038	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(=C)CC(=O)OCC	1799304201	WPLDXGGUNZRRSN-ZXFNITATSA-N	407.467	-0.224	30	20	HBED	
C#CC(=O)N1CC[C@H](CNC(=O)CN2CCS(=O)(=O)CC2)[C@@H]1c1cccnc1	1804197152	DLRNEASZYKUWSA-APWZRJJASA-N	404.492	-0.549	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)CCN2CCOCC2)[C@H]1c1cccnc1	1806956312	KIFJBCWZARVZMV-DYESRHJHSA-N	414.462	-0.102	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@]2(COCCN(C(=O)CCc3ccc(O)nn3)C2)C1	1831221174	HEWYPIMFYVPRLZ-NRFANRHFSA-N	414.462	-0.015	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ncnn1C)CCO2	1833839981	BKXHELRCMFTQNM-LJQANCHMSA-N	407.471	-0.132	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)NC1CCN(C2CCN(C(=O)CCC#N)CC2)CC1	1835644542	TZZVEVJMZGEXHE-GOSISDBHSA-N	409.487	-0.074	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCN(C)CC3)CCO2)C1	1836675780	DYENREHFJCYCTL-GHTZIAJQSA-N	408.543	-0.098	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](C)Cn3cncn3)CCO2)C1	1837640009	ZKYYCOCOWAKOMN-SQGPQFPESA-N	421.498	-0.038	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@@H]2C[C@H](O)CN2)CCO3)c1	1839078833	IBWMUPGTWZIENL-BBTUJRGHSA-N	414.462	-0.649	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cccc4nc[nH]c34)C2)C1	1840041708	DACRGZKIJWSCJS-HXUWFJFHSA-N	412.402	-0.279	30	20	HBED	
C[C@@H](Oc1ccccn1)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044080	KAOLAVXPOSHRSH-FOIQADDNSA-N	417.418	-0.607	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CCOC1)CCO2	1840532263	LDDRXUQSTXWHNO-KIOMOSBCSA-N	407.467	-0.662	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC4(CCCN4C(=O)C[C@H]4NC(=O)NC4=O)C3)c2c1	1841961948	LWBKUWDLJLZPHA-CQSZACIVSA-N	421.417	-0.150	30	20	HBED	
NC(=O)c1nccnc1C(=O)N1CC2(CCCN2C(=O)/C=N/O[C@@H]2CCCCO2)C1	1844301479	QGZJJWYYSGHTOG-LOLZCCBGSA-N	416.438	-0.079	30	20	HBED	
O=C1C=CC(=O)N1CCC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)/C=N/N1CCCCC1	1847951415	LFLYRCLLQYJRCA-KDZUGXMRSA-N	401.467	-0.025	30	20	HBED	
CCN(C[C@@H](C)C#N)S(=O)(=O)N1CCN([C@@H](C)C(=O)NCCCOC)CC1	410159420	OADJYYDSRSJGHD-HOTGVXAUSA-N	403.549	-0.128	30	20	HBED	
Cc1nn(C)c(N2CCN([C@@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)CC2)c1C#N	472153823	JWVBBSOAPARQSL-GJZGRUSLSA-N	408.528	-0.244	30	20	HBED	
Cc1ccc(S(=O)(=O)N2CCOC[C@H]2C#N)cc1S(=O)(=O)N1CCOCC1	479112942	AFFKLBYHJQZLCQ-CQSZACIVSA-N	415.493	-0.071	30	20	HBED	
COC(=O)Cn1cc(CNC(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)nn1	486502532	PCZFMQMDCHDFBW-INIZCTEOSA-N	411.422	-0.077	30	20	HBED	
CNS(=O)(=O)C1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	514975224	RXUWXLPMBRFSBA-UHFFFAOYSA-N	400.482	-0.623	30	20	HBED	
CCS(=O)(=O)N1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)[C@H](C)C1	515720387	GOVUFBFNOABZAF-CYBMUJFWSA-N	414.509	-0.281	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)c3cc4c(=O)n(C)c(=O)n(C)c4n3C)CC2)c1C#N	530521783	JTDDJUWJMVXRDH-UHFFFAOYSA-N	424.465	-0.548	30	20	HBED	
CC(C)(C)n1cc(C#N)cc1NC(=O)C(=O)NCCN1CCN(S(C)(=O)=O)CC1	619065910	URYUJXVKZMEVTR-UHFFFAOYSA-N	424.527	-0.253	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC2=Nc3ccccc3S(=O)(=O)N2)C1=O	727190881	ZYGDQWWQXKZEIZ-UHFFFAOYSA-N	406.376	-0.472	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCC(n3cc(C(N)=O)nn3)CC2)CC1	1196169001	YSLQHRHPEARYDT-KRWDZBQOSA-N	402.503	-0.294	30	20	HBED	
CCc1nnc(N2CCN(c3nccnc3C#N)C[C@H]2C)n1CCS(=O)(=O)NC	1709142317	XUZBJUPCVSZMNJ-CYBMUJFWSA-N	419.515	-0.234	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H]3CCC(=O)N3C)C2)C1	1781369987	RMZSSICJYZBLRP-MGPUTAFESA-N	407.467	-0.054	30	20	HBED	
N#CC1(C(=O)N2CC[C@@]3(CN(C(=O)c4cc(=O)n5[nH]cnc5n4)CCO3)C2)CCC1	1785365432	XNSCUUKUWGIZNA-LJQANCHMSA-N	411.422	-0.445	30	20	HBED	
N#CCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc4n(n3)CCCNC4=O)C[C@@H]21	1786704261	HOVDXNHUQRLTQD-ZQIUZPCESA-N	414.466	-0.086	30	20	HBED	
C=CC[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(=O)n4[nH]nnc4n3)C[C@@H]21	1790828913	BXHVAWDPGVDFTC-OSFYFWSMSA-N	415.454	-0.382	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cccc(-n4cncn4)c3)C[C@@H]21	1791078140	NMZQACCTQOTQRC-SZMVWBNQSA-N	423.429	-0.051	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1C(=O)C=CC1=O	1793611523	YECSSWDGOQVDTL-BKEDOTJMSA-N	405.451	-0.518	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc2ncccn2n1	1797376454	GFOVJWWORBVNCR-CXMDPZGFSA-N	424.461	-0.209	30	20	HBED	
O=C(C[C@H]1NC(=O)NC1=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/N1CCCCC1	1798429948	MOXAGEREEXQPGB-QSOKLUPQSA-N	404.471	-0.306	30	20	HBED	
CN(CC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/N1CCCCC1)C(=O)C(=O)O	1798433191	FXCIALQEINVYMM-JJYPKFLDSA-N	407.471	-0.361	30	20	HBED	
C=C(C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCN(C)CC1)C2)C(F)(F)F	1800549629	CHVBDEVMXJLIPX-MIFYACCESA-N	404.433	-0.058	30	20	HBED	
C#CCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](Cc1cnc[nH]1)NC(C)=O	1801289188	MUNARTCANYHODM-YNVMFWSZSA-N	415.494	-0.150	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccc(=O)n3C)C2)C1	1831391112	HBUCPYRERDPYPH-KKSFZXQISA-N	417.462	-0.506	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cn(C)nc3OC)C2)C1	1831391821	WOBYSNNUXNEMMN-QRWLVFNGSA-N	420.466	-0.463	30	20	HBED	
C[C@@H](CC(N)=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1831603661	VKXXYSPNESWIBB-YWZLYKJASA-N	423.514	-0.764	30	20	HBED	
CC(C)(C#N)C(=O)NC1CCN(C2CCN(C(=O)CN3C(=O)CNC3=O)CC2)CC1	1833146022	HWCDKGOYPMLDSM-UHFFFAOYSA-N	418.498	-0.340	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3nnc(C)o3)CCO2)C1	1836021994	OOPGLWWYRDSASB-KUHUBIRLSA-N	406.439	-0.585	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3nc(C)no3)CCO2)C1	1836067484	GLTWSMYIYUALDD-IFXJQAMLSA-N	408.455	-0.032	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1839163951	LCBJYZGESFFMTK-UTKZUKDTSA-N	421.494	-0.724	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3cc[nH]n3)C2)C1	1839176541	UETUOMMJLVUYMI-HXUWFJFHSA-N	420.466	-0.082	30	20	HBED	
C=CCC(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)c3cc(C)on3)C2)C1	1840173566	FKNRIEVUYLEESV-IBGZPJMESA-N	406.439	-0.255	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)N2CCC[C@@H](C(N)=O)C2)CC1	24804022	WPYXXRQTHYVNIP-MRXNPFEDSA-N	419.507	-0.412	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)Nc2cccc(N3C(=O)COCC3=O)c2)C1=O	440265865	BGHJIJUSYSAKTL-OAHLLOKOSA-N	414.418	-0.240	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)NC1CCN(S(C)(=O)=O)CC1	464823708	RNPAMJNWYCDFLU-ZDUSSCGKSA-N	407.500	-0.008	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)c3cc(N4CCNC(=O)C4)ccn3)CC2)c1C#N	472683181	GAZVNDHOYYWGOT-UHFFFAOYSA-N	408.466	-0.106	30	20	HBED	
C=CCOC[C@@H](NC(=O)[C@@H](C)NS(=O)(=O)c1c(C)nn(C)c1C)C(=O)OC	481779877	OSTKDXNULCMSGK-DGCLKSJQSA-N	402.473	-0.436	30	20	HBED	
CS(=O)(=O)N1CCN(S(=O)(=O)NCc2ncc(-c3cccc(C#N)c3)[nH]2)CC1	544657653	XNWNWACVXJBOSX-UHFFFAOYSA-N	424.508	-0.140	30	20	HBED	
N#CC(C(=O)[C@H]1CCOC1)=c1sc(=Cc2ccc(F)cc2F)c(=O)n1CC(N)=O	548289710	AKTCMHIEMAXYBB-NSHDSACASA-N	419.409	-0.218	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCCNS(=O)(=O)c2ccccc2)C1=O	550346013	PSGBKNBGUQSBGJ-OAHLLOKOSA-N	408.480	-0.674	30	20	HBED	
C=CCN(CCOC)C(=O)C(=O)NCCC(=O)N1CCN(c2ncccn2)CC1	553047069	ILLPSTNHBDZHNR-UHFFFAOYSA-N	404.471	-0.708	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@@H](CS(N)(=O)=O)C2)cc1	570557351	JEKDFYFDXBSKFZ-CYBMUJFWSA-N	400.482	-0.636	30	20	HBED	
C=C(C)[C@H]1OCC[C@H]1CNC(=O)C(=O)NCCNS(=O)(=O)Cc1ccon1	573720521	AEBSIZPEINDUJZ-GXTWGEPZSA-N	400.457	-0.692	30	20	HBED	
C[C@H](NC(=O)C(=O)NC1CCN(c2ccc(C#N)cn2)CC1)[C@@H]1CN(C)CCO1	587664416	IFIWXJIDJIFEKK-YOEHRIQHSA-N	400.483	-0.126	30	20	HBED	
CS(=O)(=O)N1CCN(c2ccc(NC(=O)NCCn3cnc(C#N)n3)cn2)CC1	588246188	MHDCUARZRZQGNE-UHFFFAOYSA-N	419.471	-0.552	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1	728534509	NWDKCCWBVZCMRC-INIZCTEOSA-N	406.508	-0.445	30	20	HBED	
C#CCNC(=O)CN1CCN(Cc2nnc3n(C)c(=O)c4cc(C)ccc4n23)CC1	728570612	HSSJHEBSARNCLC-UHFFFAOYSA-N	407.478	-0.243	30	20	HBED	
C[C@@H](CC(=O)NS(=O)(=O)c1cnn(C)c1)/N=C1/NS(=O)(=O)c2ccccc21	744015485	SPRAOXPLDVQVBJ-JTQLQIEISA-N	411.465	-0.258	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@H](CC)Nc2c([N+](=O)[O-])c(C)nn2C)CC1	746215192	IKSAOMGCCRMEOF-AWEZNQCLSA-N	405.459	-0.279	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2ccc(COC)cc2)c1=O	758069988	YMZZFCXASJLIQC-UHFFFAOYSA-N	411.483	-0.045	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)NS(=O)(=O)CC2(C#N)CCCCC2)n(C)c1=O	760389169	VBNWAVZCSOEXNA-UHFFFAOYSA-N	422.467	-0.646	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(C[C@H](O)COc2ccc(C(=O)OC)cc2)CC1	761033454	WZWYCUNRNGKXJS-INIZCTEOSA-N	411.480	-0.702	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)NS(=O)(=O)CC2(C#N)CCCC2)n(C)c1=O	779320840	FNWMFGQLFVBPIM-UHFFFAOYSA-N	422.467	-0.646	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)NCCN1CCN(C(=O)OC(C)(C)C)CC1)[C@@H]1CCCO1	790309911	OZGDROJCQISCMY-CVEARBPZSA-N	408.499	-0.048	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCC[S@@](=O)C(C)(C)C)CC2)c1C#N	806197733	LSZAOMMECFLOAA-MUUNZHRXSA-N	408.528	-0.088	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)N1CCN(CC(=O)NCc2ccccc2)CC1)[C@H]1CCCO1	809311257	GUGROFOLZWDCHV-RTBURBONSA-N	412.490	-0.256	30	20	HBED	
O=C(COC(=O)C/N=C1/NS(=O)(=O)c2ccccc21)NCC(=O)N1CCCC1	831238285	XTEAZHNPNYRZBA-UHFFFAOYSA-N	408.436	-0.993	30	20	HBED	
C[C@@H](OC(=O)CNS(=O)(=O)c1ccccc1C#N)C(=O)N1CCC[C@H](C(N)=O)C1	913173751	OARHUCSPWVXZNZ-OCCSQVGLSA-N	422.463	-0.508	30	20	HBED	
CCCCNC(=O)CN1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	917522552	HIWTYTCIVHIYSC-UHFFFAOYSA-N	421.523	-0.103	30	20	HBED	
CCc1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1CC1(O)CCS(=O)(=O)CC1	1306200501	MOEMBUZKNFXTCL-HNNXBMFYSA-N	408.528	-0.043	30	20	HBED	
CCS(=O)(=O)NCCn1c([C@@H]2CCOC2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1617395959	OYNCHPOGSVGLSR-GDBMZVCRSA-N	423.543	-0.102	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@H](C)S)C2	1779559291	CXXKHVVGQOXGOR-KDQZPGIASA-N	401.529	-0.030	30	20	HBED	
O=C(C#CC1CC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1C(=O)CSC1=S)C2	1793262708	IYESDXIPOBWSMX-FVCICTRLSA-N	407.517	-0.150	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](N)Cc1cscn1)C2	1793342245	BWSBBPCQJXMPMB-BIYBGRMPSA-N	406.508	-0.359	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1808234192	PZMXNELMQOGHTF-JKIFEVAISA-N	401.423	-0.378	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)CCOCC)C2)C1	1829773903	ZBBAZMUJOVJQAF-PRPIBZDOSA-N	409.483	-0.272	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3nc(C)no3)C2)C1	1831392165	BXGBKGKMPWMVGQ-IFXJQAMLSA-N	406.439	-0.585	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CC(F)(F)C(=O)O)C2)C1	1831393454	MBXJFEOWRVOUIW-SUMWQHHRSA-N	418.393	-0.409	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCn3ccnn3)C2)C1	1831402638	NLFOFMBQIRNCBW-APWZRJJASA-N	405.455	-0.837	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cnnn3)C2)C1	1831406907	LWPDYQODYNARNU-GOSISDBHSA-N	408.459	-0.888	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NC(C)=O)C2)C1	1831418882	HEMMLFLKBWYVQK-FOIQADDNSA-N	411.499	-0.051	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ncnn1C)CCO2	1833843875	GOFAIAWCIJHXRN-IBGZPJMESA-N	421.454	-0.606	30	20	HBED	
COc1nn(C)cc1C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1834083034	VCMAFVRLPYBSRD-UHFFFAOYSA-N	417.466	-0.298	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)CC[C@@H](N)C(N)=O)CC2)CC1	1834733983	MJLRXEFPLKCGID-MAUKXSAKSA-N	423.558	-0.258	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CS(C)(=O)=O)CCO2)C1	1835257867	VQFWAKFTQDBSIL-WMLDXEAASA-N	419.500	-0.712	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H]3CCC(=O)N3)CCO2)C1	1835315011	LHTAMNUNZSGPDM-STXHMFSFSA-N	409.483	-0.706	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3cccnc3)C2)C1	1840041960	RUVJIYPJPBTUJQ-HXUWFJFHSA-N	401.419	-0.441	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)n3cncn3)CCO2)C1	1840419092	UILDDUMTNRAJAV-TWOQFEAHSA-N	421.498	-0.131	30	20	HBED	
C[C@@H](C#N)c1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H](N)CN)C3)C2)c1	1840714421	RZHCBVLKHHNZMR-UQASEVPWSA-N	415.494	-0.330	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H]4CCNC(=O)C4)C3)C2)CCC1	1840815682	DXPXCZXZERMXGQ-FOIQADDNSA-N	404.467	-0.337	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)[C@H]3SC(=N)NC3=O)C2)C1	1840841887	ARZYJDULPATLKH-ZBQZNYHESA-N	422.507	-0.341	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC2(CCCN2C(=O)[C@H](O)N2CCOCC2)C1	1844298335	LKZRNQFJSWUNNL-IBGZPJMESA-N	414.462	-0.209	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccc([C@@H]3CNC(=O)C3)c2)CC1	435837864	WPQGVBDGUTXEFP-INIZCTEOSA-N	413.478	-0.325	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NCCS(=O)(=O)NC(C)C	460613748	SIGWEPJYWQPYCR-UHFFFAOYSA-N	419.467	-0.170	30	20	HBED	
Cn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccccc2[N+](=O)[O-])c1=O	480260871	WEYYOABGFFWISG-UHFFFAOYSA-N	400.416	-0.283	30	20	HBED	
C=C(C)Cn1c(COCC)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1	549665827	XIXZWEZFUFJHRN-UHFFFAOYSA-N	406.487	-0.102	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2cnn(CC(=O)NCCOC)c2)cc1	741736577	HXYGAZKAEIJBGP-UHFFFAOYSA-N	419.463	-0.191	30	20	HBED	
C[C@@H](CC(=O)NCCC(=O)N1CCN(C)CC1)/N=C1/NS(=O)(=O)c2ccccc21	742669071	FXRPZZLEKICNRZ-AWEZNQCLSA-N	421.523	-0.216	30	20	HBED	
C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)C(=O)Nc3cnn(CC#N)c3)CC2)C1	746366284	UCCYCBDLDIVSAX-HZPDHXFCSA-N	415.498	-0.006	30	20	HBED	
CCOCCS(=O)(=O)NCC(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N	757591376	WQVNUPACDIMNOH-CHWSQXEVSA-N	404.489	-0.182	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CCCOc2ccc(S(C)(=O)=O)cc2)CC1	761023556	IDPUWXXOYXBIET-UHFFFAOYSA-N	415.537	-0.056	30	20	HBED	
COC(=O)CCCn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2ccn(C)c2)c1=O	763447441	UFOLDTXSSYHRFW-UHFFFAOYSA-N	414.487	-0.017	30	20	HBED	
CC(C)C(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1CCNS(C)(=O)=O	763460803	RMXOHIQFYNONTI-UHFFFAOYSA-N	422.532	-0.474	30	20	HBED	
C#CCNC(=O)CC(=O)NCCN1CCC(NC(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)CC1	1055563763	KFZAIRCYDGVOMW-SUFIHLRJSA-N	402.495	-0.754	30	20	HBED	
COCCN(CCC#N)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@@]1(O)CCOC1	1301810612	YPUPRUPIAYEMSC-YOEHRIQHSA-N	413.500	-0.302	30	20	HBED	
CCN(C)C(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1515333092	UWUYUWOWUXAWAQ-HUUCEWRRSA-N	400.487	-0.116	30	20	HBED	
CC(=O)N1CCN(CC(=O)N2CC[C@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)CC1	1778354078	JAKDGAXQRRROHP-FQEVSTJZSA-N	403.483	-0.716	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC[C@@]2(CN(C(=O)[C@@H](S)C(C)C)CCO2)C1	1778780903	HPWZPIQMBYLDGQ-AHIWAGSCSA-N	403.501	-0.165	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1)n1cnnn1	1779068809	HPQMSHGVZYGIMN-OXJNMPFZSA-N	416.482	-0.237	30	20	HBED	
Cn1cnc(C(=O)N2CCO[C@@]3(CCN(C(=O)/C=N/O[C@H]4CCCCO4)C3)C2)n1	1779100310	AUYVQWLQZOICFK-GYMQQHCDSA-N	406.443	-0.212	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)c3ccc(O)c([N+](=O)[O-])c3)C2)C1	1781544081	ZPFQHFWQEXLDFS-SFHVURJKSA-N	403.347	-0.168	30	20	HBED	
N#Cc1ccc(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)Cn4cnnn4)[C@H]3C2)cc1	1787089677	JBKDXKZCHDZLMW-BZSNNMDCSA-N	409.450	-0.233	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](S)C(C)C	1793383725	BIZKMHZGHWQZDO-OKWIKPQFSA-N	403.501	-0.405	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccnnc1O)C2	1797741266	WTJPDQLLZGZRPG-JWVHQRHASA-N	402.455	-0.143	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](O)N1CCOCC1	1798487246	RGYZEKMMFLATFP-RCJHGTSTSA-N	409.483	-0.215	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C#N)c[nH]1)N1CCN(C)CC1	1798694169	KMSQRIKUWGCKEI-VYCZESIESA-N	414.510	-0.275	30	20	HBED	
NC(=O)c1ncccc1C(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812875149	ROXXNURJXCGCIK-IFXJQAMLSA-N	421.413	-0.017	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(O)n(C)n3)CCO2)C1	1833409965	TXMAPQHDNYSTMP-LIRRHRJNSA-N	423.470	-0.003	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnccn3)C2)C1	1835672750	LLKFWNWAIBNYMT-HXUWFJFHSA-N	416.482	-0.172	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCOC[C@]2(C1)CN(C(=O)c1ncon1)CCO2	1838317108	VIAIIEBKBRVRQG-POKCZJJJSA-N	403.395	-0.148	30	20	HBED	
CC(=O)N1CCN(CC(=O)N2CCCC23CN(C(=O)/C=N/N2CCCCC2)C3)CC1	1843973847	HMWGORMPSXTTPV-HYARGMPZSA-N	418.542	-0.174	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(C[C@H](O)CN2C(=O)c3ccccc3C2=O)c1=O	30531565	XZBACBOATMBXMJ-CYBMUJFWSA-N	412.402	-0.799	30	20	HBED	
CCS(=O)(=O)NCCS(=O)(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	447195069	QNFIXSGVUJYDIH-UHFFFAOYSA-N	400.526	-0.055	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@H](CS(N)(=O)=O)C1	481763589	DWOPQCLULXRUFR-JSGCOSHPSA-N	414.509	-0.248	30	20	HBED	
CC(=O)Nc1ccc(CNC(=O)C(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)cn1	563763057	VJPKLRNNROYIJX-UHFFFAOYSA-N	424.465	-0.081	30	20	HBED	
COCCN(Cc1ccc(C#N)cc1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	603520670	GCGJWPMOMLVREO-UHFFFAOYSA-N	410.434	-0.019	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cc(OC)ccc2C(=O)OC)CC1	611607269	APOUBOPGBHHSCI-UHFFFAOYSA-N	418.450	-0.133	30	20	HBED	
CCOCCCNC(=O)[C@H](C#N)C(=O)c1cc(C)c2c(=O)n(C)c(=O)n(C)c2n1	739142522	ALNHFIJXXZJYMM-GFCCVEGCSA-N	401.423	-0.194	30	20	HBED	
COC(=O)CS(=O)(=O)Cc1ccc(CNS(=O)(=O)N(C)CCC#N)cc1	759796360	ACMLUQJOJGFWSB-UHFFFAOYSA-N	403.482	-0.046	30	20	HBED	
Cc1oc(C#N)cc1C(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	797833025	DQBMGVXLRKEFQU-CYBMUJFWSA-N	401.466	-0.266	30	20	HBED	
CN(C)S(=O)(=O)N1CCN(CC(=O)[C@H](C#N)c2nc(O)c3ccccc3n2)CC1	917098763	RGPGYYUDFWSFIV-AWEZNQCLSA-N	418.479	-0.064	30	20	HBED	
N#CCC1(O)CN(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	1559780011	PNOHROLSRPRVPL-UHFFFAOYSA-N	408.480	-0.716	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](C)ON=C(C)C)C2)C1	1781396015	GZIRWZJUUBXEMM-SIXWZSSISA-N	412.487	-0.232	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)NC(=O)CC)C[C@@H]21	1783528647	ZAXKGCIWGIWUOE-GVVOSDJISA-N	420.510	-0.261	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CNC(=O)C3)C[C@@H]21	1788660673	FIUINEDSGHJJND-JEWPQXQCSA-N	422.482	-0.369	30	20	HBED	
C=CCSCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](O)NC(=O)OCC)C2	1793822156	BVXPJMXRWSZBOR-NEBZKDRISA-N	401.485	-0.440	30	20	HBED	
Cn1ccc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C(C)(C)NCCC#N)C3)n1	1795809500	CJQBHBPXKKRNOO-JLVBRIDZSA-N	402.499	-0.166	30	20	HBED	
C#CCCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCN(C(C)=O)CC1)C2	1801166846	FQPCAHWMTKJBCO-HATOLVCRSA-N	418.538	-0.066	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@@H](CNC(=O)CN2CC(=O)NC2=O)[C@@H]1c1cccnc1	1804190036	CEKHMZVJCPTMJS-RBOXIYTFSA-N	405.480	-0.043	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812881832	BFKWZBNYNFBLJV-VHKYSDTDSA-N	417.418	-0.209	30	20	HBED	
C[C@H](S)C(=O)N[C@@H]1CCc2nc(NC(=O)CN(CCO)CCO)sc2C1	1825331486	MLIWFAIQMURRFS-WDEREUQCSA-N	402.542	-0.340	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@@H]2CCC(=O)N2)CCO3)cc1	1835125058	WIYKQHDNHJQCTA-LAUBAEHRSA-N	412.446	-0.093	30	20	HBED	
COc1nccnc1C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835340830	HDQCLZIFMSHMBU-LJQANCHMSA-N	401.423	-0.141	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc3cccnc3[nH]1)CCO2	1837011122	FTKIDEGYUHHUBC-HXUWFJFHSA-N	412.402	-0.279	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C4=NNC(=O)C4)CCO3)C2)c1	1837363158	DNIHDDZLBNEDCV-FQEVSTJZSA-N	411.418	-0.496	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCC(=O)N3)C2)C1	1839174626	OBGDYPNKULLPHB-FOIQADDNSA-N	423.466	-0.769	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3nc4ccccc4n(C)c3=O)C2)C1	1839807706	BFDHZOHLEPRSQA-OAQYLSRUSA-N	410.430	-0.363	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@H]2CNC(=O)C2)CCO3)c1	1839872182	JKAWNUISHUDKOC-KUHUBIRLSA-N	401.423	-0.908	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc4nccn4c3)C2)C1	1840042814	PBRYCYBPCAWKNU-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
Cc1cc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)ccc1O	1840043719	PZQWXABSOXSIED-HXUWFJFHSA-N	402.403	-0.141	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cncc(O)c3)CCO2)C1	1840060213	XQZUWAXPAQDHRI-FOIQADDNSA-N	403.435	-0.105	30	20	HBED	
COCCOCCOCCC(=O)N1CCO[C@]2(COCCN(C(=O)CC#N)C2)C1	1840076961	QKPYEPZILQGWIX-IBGZPJMESA-N	413.471	-0.574	30	20	HBED	
C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1C[C@H](C#N)[C@]2(C1)C(=O)Nc1ccccc12	513975133	XVPLNYRXLCLUPO-IDFMNXDXSA-N	422.445	-0.417	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N(Cc2cccnc2)[C@H]2CCS(=O)(=O)C2)C1=O	522924069	TUYQWCWWNLEHSD-AWEZNQCLSA-N	420.447	-0.426	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCCC[C@@H]2CCNS(C)(=O)=O)C1=O	524652306	UTNLDHDIIAAYLT-GFCCVEGCSA-N	400.457	-0.716	30	20	HBED	
N#Cc1cccc(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)CC2)n1	546882843	YAGIHDPALQRLIK-UHFFFAOYSA-N	412.431	-0.006	30	20	HBED	
CS(=O)(=O)c1cccnc1CNC(=O)CNS(=O)(=O)c1cccc(C#N)c1	574007582	HNFRJWYDRLGVFM-UHFFFAOYSA-N	408.461	-0.049	30	20	HBED	
C[C@@H](C#N)CNC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	581465385	SAQWEZSDDVTAAK-WCQYABFASA-N	410.452	-0.354	30	20	HBED	
CCC[C@H](C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)S(N)(=O)=O	590421355	XILMWNIAUXBXHJ-OAHLLOKOSA-N	414.509	-0.152	30	20	HBED	
N#C[C@H]1CN(C(=O)C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)CCO1	609282752	LFFVFRMSPFIZRZ-YOEHRIQHSA-N	414.418	-0.610	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)NC(C)(C)C)o2)CC1	728531819	RDVKTUDTDYFLDX-UHFFFAOYSA-N	410.496	-0.136	30	20	HBED	
C#CCNC(=O)[C@H](C)N1CC(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1	746493235	QZTDOCAPHYAEOM-AWEZNQCLSA-N	414.528	-0.309	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CCSC	751830693	DVZAFIXDDPQVSM-UHFFFAOYSA-N	407.521	-0.728	30	20	HBED	
COCCCS(=O)(=O)N1CCN(c2cccc(S(N)(=O)=O)c2C#N)CC1	755025704	DHLDLUGEZBNNHS-UHFFFAOYSA-N	402.498	-0.306	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@@H](C)C(=O)NC[C@H]2COc3ccccc3O2)CC1	761036750	IQPNKNORVVSSAC-HOTGVXAUSA-N	422.507	-0.584	30	20	HBED	
C#C[C@H](NC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1CCCO1	773795473	JDTOLPBASJPEGX-DLBZAZTESA-N	421.475	-0.057	30	20	HBED	
C#CCC[C@@H](O)CNC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCN(C)CC2)c1	799286340	GHLDTSIDXQANIR-MRXNPFEDSA-N	422.507	-0.548	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cnnn1-c1ccccc1	807978868	GHGXAXMHIAFQLX-UHFFFAOYSA-N	403.424	-0.633	30	20	HBED	
Cn1c(C=NNc2ccc(S(=O)(=O)NC3CC3)cn2)nc2c1c(O)nc(=O)n2C	920372222	CONUIKCQWCCZPJ-UHFFFAOYSA-N	418.439	-0.346	30	20	HBED	
C[C@@H]1OCC[C@]1(O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1	1726766920	RRCDPTMSCSPAJN-ZJOBFFGXSA-N	411.484	-0.551	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1C[C@@]1(O)CCOC1	1761235472	AKKZMRDUWDACEE-KXBFYZLASA-N	403.487	-0.256	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1C[C@@]1(O)CCOC1	1761482937	PJZYHGPGHRSTQO-GLQYFDAESA-N	402.452	-0.518	30	20	HBED	
Cc1nc[nH]c1CSCC(=O)N1CC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1778913428	ODCXXOHELWMGNJ-GOSISDBHSA-N	406.464	-0.131	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@@H]3NC(=O)NC3=O)[C@H]2C1	1785150726	MKTQPSYLXADSQV-YYFQZIEXSA-N	422.482	-0.863	30	20	HBED	
NC(=O)CC[C@H](N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#Cc3ccccc3)C[C@@H]21	1786800793	YJPOFLMQYMIRQP-VJANTYMQSA-N	412.490	-0.389	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1797942110	UYIGXJODHKLOSP-HSHPTBHGSA-N	405.499	-0.262	30	20	HBED	
C#CCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](CO)NC(=O)OC(C)(C)C)C2	1802022081	SPCIQXATTLEIHY-IVSAIRAKSA-N	409.483	-0.125	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H](CNC(=O)CC[C@H](N)C(N)=O)[C@@H]1c1cccnc1	1807190178	JGPJUBUMDBZENV-NWGLXNPWSA-N	415.494	-0.282	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@H]1CCc2nc(NC(=O)CN3CCNC3=N)sc2C1	1814915776	FVGFBDMCUXADJO-RYUDHWBXSA-N	404.496	-0.067	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C)on3)C2)C1	1829764953	ZFSGBBBEYBECMS-FBQMEGEOSA-N	418.450	-0.089	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCc3cnc[nH]3)CCO2)C1	1832804868	LAILCECIQXZSEW-UZLBHIALSA-N	404.467	-0.163	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(CN(C(=O)Cc4cncnc4)CCO3)C2)c1	1833121342	FXHYWEHUPBNFLJ-FQEVSTJZSA-N	410.434	-0.011	30	20	HBED	
Cn1ncnc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1833840888	BFCMUNHBOZCVLM-IBGZPJMESA-N	419.486	-0.833	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnc(OC)cn3)CCO2)C1	1834524723	LHXQGGFKCIOAFU-FOIQADDNSA-N	418.450	-0.407	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc[n+]([O-])c3)C2)C1	1837395164	RLKFIDSECXIREB-DYESRHJHSA-N	419.478	-0.037	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccnc(C(=O)OCC)c1)CCO2	1838722477	FVPWGUMRDRXLNQ-FQEVSTJZSA-N	401.419	-0.039	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCOC[C@]2(C1)CN(C(=O)COCCO)CCO2	1839193038	DVVPVBUTJKMPSB-NRFANRHFSA-N	402.447	-0.497	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccnc3ncccc13)CCO2	1839542671	APHKNCKDICRQER-NRFANRHFSA-N	424.413	-0.212	30	20	HBED	
C=C(C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CNC(=O)C1)CCO2)C(F)(F)F	1839871493	JRIUIEBPEPTVDP-LRDDRELGSA-N	405.373	-0.303	30	20	HBED	
Cc1nnc(CCC(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)s1	1840041184	WZMOVAPDDPNFBR-SFHVURJKSA-N	422.463	-0.676	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](N)Cc3cccnc3)C2)C1	1840842260	YGFCVIIBLANSAR-RXVVDRJESA-N	400.479	-0.179	30	20	HBED	
N#Cc1cc(F)c(S(=O)(=O)NCCC(=O)N[C@H]2CCS(=O)(=O)C2)c(F)c1	467154238	FGIWFHVNCISZSG-JTQLQIEISA-N	407.420	-0.192	30	20	HBED	
C=CC[C@@H](CO)CNC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCN(C)CC2)c1	537069595	XZXYWWZXKLIKHY-OAHLLOKOSA-N	424.523	-0.138	30	20	HBED	
CN(CC(=O)N1CCC(CS(N)(=O)=O)CC1)S(=O)(=O)c1ccc(C#N)cc1	553934393	FZZFUWINFDJXTI-UHFFFAOYSA-N	414.509	-0.294	30	20	HBED	
CNS(=O)(=O)C[C@@H]1CCCN1C(=O)CNS(=O)(=O)c1cccc(C#N)c1	570735294	VJFBKDSCFKYNJI-ZDUSSCGKSA-N	400.482	-0.623	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCc2ccc(CS(=O)(=O)NC)cc2)C1=O	670742048	KCJZJDBVYCDARR-MRXNPFEDSA-N	422.507	-0.403	30	20	HBED	
Cc1nc(S(=O)(=O)NCC(=O)OCC(=O)NCc2ccc(C#N)cc2)cn1C	727006355	CSRCRYNRXUWJPN-UHFFFAOYSA-N	405.436	-0.262	30	20	HBED	
C=CCNC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)C(=O)OCC)CC2)c1	742319110	RALCMJJLZCYYBO-UHFFFAOYSA-N	409.464	-0.002	30	20	HBED	
N#Cc1cccc(CS(=O)(=O)NC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)c1	744089367	UGLKGUKHQSPBRY-VDERGJSUSA-N	403.416	-0.333	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NCc2cccc(C#N)c2)n(C)c1=O	746542467	XEFHVTLRSFIWNW-UHFFFAOYSA-N	410.390	-0.835	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)Cn3nnnc3C(C)C)CC2)o1	747027995	KFOLICXDEDXASV-UHFFFAOYSA-N	402.415	-0.143	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1)c1cc[nH]n1	789998276	WVGOOQIJALJNQH-NSHDSACASA-N	401.445	-0.814	30	20	HBED	
Cn1nncc1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	798798123	XTWVKYLBEWCVKX-UHFFFAOYSA-N	418.435	-0.623	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NCc1cccc(S(=O)(=O)NCCOC)c1)[C@@H]1CCCO1	806208603	WYTUMDXMPLQSDF-IRXDYDNUSA-N	423.491	-0.476	30	20	HBED	
CCN1CCN(C(=O)[C@H](C)OC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	916604975	SKTVLMMIOWVVAI-AWEZNQCLSA-N	408.480	-0.068	30	20	HBED	
Cc1c(NC(=S)NN=C2C(=O)NC(=O)NC2=O)c(=O)n(-c2ccccc2)n1C	1324429517	DZVDVUCFIDSGCJ-UHFFFAOYSA-N	401.408	-0.507	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC[C@@]2(CN(C(=O)C#Cc3ccccc3)CCO2)C1	1778782483	LVWJPMPOSLWUHC-WIYYLYMNSA-N	415.446	-0.068	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](O)NC(=O)OCC)C2)C1)C(F)(F)F	1778788762	LFJZVKOEWQMXDP-XHDPSFHLSA-N	409.361	-0.001	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@@]3(CN(C(=O)c4cc(=O)n5[nH]cnc5n4)CCO3)C2)c1	1780332787	DIQYQMCPOOTSMR-IBGZPJMESA-N	422.405	-0.625	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)COc1cccnn1)C2	1782017933	UHFMFMPUSXSLBN-AUUYWEPGSA-N	402.407	-0.543	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)/C=C/c1ccc(O)c(O)c1O)CCO2	1783567873	FUJSAVCJAWFUGI-WLMDGNKMSA-N	416.386	-0.266	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)Cn3cc(C)c(O)nc3=O)C2)C1	1785351938	PDIXPZRNYVAYFP-YWZLYKJASA-N	420.466	-0.322	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H]1CNC(=O)C1)CCO2	1785383434	OENHLMDDNFJRLF-HRAATJIYSA-N	412.446	-0.097	30	20	HBED	
CNC(=O)CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/O[C@@H]3CCCCO3)[C@H]2C1	1788652810	MVCIRZWYROFDQH-UVPRUDIVSA-N	410.471	-0.369	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCCS1(=O)=O)C2	1793360728	ZQANTLFIQSHSPZ-IBEHDNSVSA-N	400.497	-0.256	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C)nn1C	1794743060	NFXNAQZXUQAFOF-XOGJXXCJSA-N	401.467	-0.210	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1CCN(C)CC1	1795443626	FQWFGDNQLDXBBW-FTEYMNFISA-N	408.543	-0.195	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1ccc(C#N)cc1)C2)n1cnnn1	1801431663	CKVLGDKVBHLTPU-KUZCPNRJSA-N	409.450	-0.062	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1CCc2nc(NC(=O)Cn3cnnn3)sc2C1	1815676324	XICAXNTVTFPWPI-ISALQUGTSA-N	416.467	-0.400	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCC=CO3)C2)C1	1829770238	GHMAOMOYXJFOCZ-ZVYDBLGCSA-N	419.478	-0.006	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)COCCO)C2)C1	1831412316	KPEYINRYZHVOGT-IBGZPJMESA-N	400.472	-0.566	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3C[C@H](O)CN3)C2)C1	1831493471	ULPXSRYSEFKVFJ-AFIMGQEJSA-N	401.529	-0.880	30	20	HBED	
Cc1nnc(CCC(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)s1	1833023939	YDFJNSSHVAUOHV-SFHVURJKSA-N	422.463	-0.676	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ncccn3)C2)C1	1835673268	ZQMPJDJNFOYPHZ-FQEVSTJZSA-N	416.482	-0.172	30	20	HBED	
C[C@@H](CC(N)=O)C(=O)N1CCOC[C@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837559734	DGBNIYQNJHHVAL-GLOMTVKLSA-N	420.466	-0.334	30	20	HBED	
COC(OC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)ON=C(C)C)CCO2	1839222597	SKZPUKBYSYMBAA-RDTXWAMCSA-N	401.460	-0.137	30	20	HBED	
C[C@@H](O)C(=O)N1CCOC[C@@]2(CN(C(=O)c3n[nH]c4ccc(C#N)cc34)CCO2)C1	1839489301	QGCJRPQSVBJYFX-XCLFUZPHSA-N	413.434	-0.115	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](O)Cc1ccccc1)CCO2	1839960901	SNYYSYFJGGXCLE-UTKZUKDTSA-N	416.430	-0.866	30	20	HBED	
COC(=O)[C@@H]1CC[C@H](C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)C1	1840039752	GZPCRGOKHHUJEB-BXTJHSDWSA-N	422.434	-0.880	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)c3cccnc3)C2)C1	1840159002	UVLVMFCIHOSKAM-LIRRHRJNSA-N	422.507	-0.414	30	20	HBED	
CC(C)NC(=O)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)CC1	471331611	WQZJPDYCYJABBJ-UHFFFAOYSA-N	409.424	-0.176	30	20	HBED	
CC[C@H](NC(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCOCC1	482820505	ALRNAXWTIZNSLR-BBRMVZONSA-N	408.480	-0.021	30	20	HBED	
Cn1cc(S(=O)(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)c(=O)n(C)c1=O	503868975	GLKXFIMYZWLMCZ-CQSZACIVSA-N	417.447	-0.570	30	20	HBED	
N#C[C@H]1CN(C(=O)C(=O)Nc2cccc(C(N)=O)n2)C[C@]12C(=O)Nc1ccccc12	504640041	XWUNEGNTPNINBQ-YBTHPKLGSA-N	404.386	-0.009	30	20	HBED	
C=CCn1c(C(=O)NC(C)C)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1	508496908	HJJUJPPULWPIAT-UHFFFAOYSA-N	417.474	-0.931	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@H](C)CN3CCCC3=O)CC2)c1C#N	565295720	LYQKTBWUELANQQ-CYBMUJFWSA-N	401.471	-0.624	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CCC[C@@H](N2CCNC2=O)C1	577931481	SIOQASZNYSIGFG-OAHLLOKOSA-N	422.449	0.402	30	20	HBED	
CN(CCN1CCCS1(=O)=O)C(=O)C(=O)Nc1ccccc1-n1cnc(C#N)n1	589403240	JGXDHPNFDLAREM-UHFFFAOYSA-N	417.451	-0.429	30	20	HBED	
CCCC[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CCN(CC(N)=O)CC1	729344905	JESLWYRKSYKDFV-OAHLLOKOSA-N	421.523	-0.087	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc(OC)c(C(N)=O)c2)CC1	735923218	PEBPOTMBBPVFMX-UHFFFAOYSA-N	408.480	-0.760	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C#N)s2)c(=O)n1CCOC	748790923	PSNNJIUFRHHTNT-UHFFFAOYSA-N	418.500	-0.245	30	20	HBED	
CCOC(=O)Nc1ccc(NC(=O)C(=O)N2CCN(C(=O)CO)CC2)cc1C#N	768113813	SMCZHOPMCTWKKW-UHFFFAOYSA-N	403.395	-0.272	30	20	HBED	
C#CCN(C)C(=O)C(=O)Nc1cc(S(=O)(=O)N2CCN(C)CC2)ccc1OC	802577013	AIPRYLDGFVYCAB-UHFFFAOYSA-N	408.480	-0.339	30	20	HBED	
C#CCN=c1nc(N2C[C@H](C(N)=O)CC[C@@H]2C)[nH]c(N2C[C@@H](C(N)=O)CC[C@H]2C)n1	804357882	NCTKFEFJORWINT-PYHGIMPFSA-N	414.514	-0.481	30	20	HBED	
N#Cc1ccc(O[C@@H]2CCN(C(=O)NCCS(=O)(=O)N3CCOCC3)C2)nc1	813614914	NOYHWYMQWCIMJP-OAHLLOKOSA-N	409.468	-0.222	30	20	HBED	
N#Cc1ccc(CS(=O)(=O)CC(=O)OCC(=O)N2CCCC[C@@H]2C(N)=O)cc1	919316262	ZZDADCVJLGNQDZ-OAHLLOKOSA-N	407.448	-0.117	30	20	HBED	
COC(=O)C1(NS(=O)(=O)c2ccc(C#N)cc2OC)CCS(=O)(=O)CC1	1322627754	BWIBMBCRKPBHSG-UHFFFAOYSA-N	402.450	-0.034	30	20	HBED	
C[C@H](CC#N)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N(C)C	1541803459	IMNIZBKPBLENIK-CHWSQXEVSA-N	413.504	-0.562	30	20	HBED	
CNC(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@@H](C)CC#N	1729722614	VQSGMRMDZLGQAQ-QWHCGFSZSA-N	413.504	-0.515	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779020595	SWRDHMQFAJWHGN-MAETVRKBSA-N	423.514	-0.561	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CC[C@]2(C1)CN(C(=O)CN1CCOCC1)CCO2	1779136736	ALSAOQILDIWXKS-JLDPKJTDSA-N	404.467	-0.139	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2c[nH]c(=O)cn2)C1	1780119789	IBRLTBKZSNUSBV-YYFZDKIDSA-N	402.451	-0.064	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)[C@@H](N)CCC(N)=O)C3)c1	1780177711	DQFCFARMJYCDNI-YYFZDKIDSA-N	416.482	-0.393	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCO[C@]2(CCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1780335122	OGOPCTWRWJLUMS-KDOFPFPSSA-N	405.411	-0.606	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(CN(C(=O)CN3CCOCC3)CCO2)C1	1781266900	DIJORKQBHVPONC-HXUWFJFHSA-N	409.483	-0.342	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CN(C)C(=O)C(=O)O)C1	1781539237	OEMGBCSKJQTSIA-BXTJHSDWSA-N	423.466	-0.918	30	20	HBED	
CN[C@H](CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)ON=C(C)C)[C@H]2C1)C(=O)O	1789955482	LSMANMNKJNZHRS-GVRJEKJASA-N	412.487	-0.170	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cccn(C(F)F)c3=O)C[C@@H]21	1791077105	KQMGTLLRNCLYDF-UBHSHLNASA-N	423.372	-0.075	30	20	HBED	
CCS(=O)(=O)CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2	1793318656	QSCVQNBLBDYLJA-VJDUQAHASA-N	411.480	-0.277	30	20	HBED	
N#Cc1cc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CNC(=N)N)ccc1F	1795538778	HTLCPDOCTPVCKI-ZSBFGKGUSA-N	402.430	-0.687	30	20	HBED	
O=C1CN(CC(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)/C=N/N2CCCCC2)C(=O)N1	1798429896	KKWLCDGCZADUCF-DPRCSMEMSA-N	404.471	-0.352	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)COCCO)C4)c2c1	1799884507	NVOLQGGDQJINAG-ZSBFGKGUSA-N	413.434	-0.353	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@H]1CCN(C(=O)CNC(=N)N)[C@@H]1c1cccnc1	1807145257	IGHCDVRHLWTJAM-NVXWUHKLSA-N	414.514	-0.148	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N[C@@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825667255	PHNMBMZPKKLCRP-PWSUYJOCSA-N	408.436	-0.706	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3noc(C)n3)C2)C1	1831419813	RBMZZKHDRJFITI-IFXJQAMLSA-N	408.455	-0.032	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCCc1ccncc1)CCO2	1833060444	ZNRXYBPNJLTYKV-NRFANRHFSA-N	415.446	-0.051	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccc[n+]([O-])c3)CCO2)C1	1833271105	XBXLYAHQQNWPLS-OXJNMPFZSA-N	405.451	-0.019	30	20	HBED	
Cc1nnc(CC(=O)N2CCO[C@]3(COCCN(C(=O)c4cc(C#N)c[nH]4)C3)C2)o1	1836025404	KQLUAPARTVFXHB-LJQANCHMSA-N	414.422	-0.110	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cnn(C)c3)C2)C1	1837402684	KFUJUXLRVBAXAG-UWJYYQICSA-N	420.510	-0.008	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](C)NC(=O)CCC)CCO2)C1	1837670596	LTFXNKVLPXDFLG-LZJOCLMNSA-N	423.510	-0.214	30	20	HBED	
C/C(=C/C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2)C(=O)O	1838742364	DTXCPJGRANGLIK-WYVHHVQNSA-N	402.407	-0.013	30	20	HBED	
CN(C)C(=O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cccc(C#N)c1)CCO2	1838905947	HXRLLBHMUNEHSY-HXUWFJFHSA-N	400.435	-0.284	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)Cn4ccncc4=O)CCO3)C2)CCC1	1839665719	UBNVBCVIWAOGFX-HXUWFJFHSA-N	415.450	-0.606	30	20	HBED	
CC(C)c1cc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)n[nH]1	1840043035	DPMAJZIHIHBTIW-IBGZPJMESA-N	404.423	-0.309	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1)n1cncn1	1840419914	VCNSGOKILNRSGH-LIRRHRJNSA-N	413.438	-0.191	30	20	HBED	
C/C(=C/C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1)C(=O)O	1840836380	IKVVUIGGBJSWHR-UMDONVSZSA-N	422.482	-0.244	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC2(CCCN2C(=O)/C=N/O[C@@H]2CCCCO2)C1	1844301177	XWQXXLZPNJXVDN-LBDLAYEZSA-N	412.443	-0.217	30	20	HBED	
COC(=O)c1ccsc1N1CC[C@@H](NS(=O)(=O)N2CCO[C@@H](C#N)C2)C1=O	410146019	RSUWOTLTNHGZLX-CMPLNLGQSA-N	414.465	-0.301	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)CSCC(=O)N1CCOCC1	465118816	GHSPGQWDVKVCPG-AWEZNQCLSA-N	404.496	-0.023	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(C[C@H](O)COc1ccc(C#N)cc1)C2	467283696	XGYZVEHWWJSCPX-HNNXBMFYSA-N	400.439	-0.740	30	20	HBED	
N#Cc1ccc(C(=O)NCC(=O)N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)cc1	503536082	ALOFUEXGTQVIGX-QGZVFWFLSA-N	420.491	-0.059	30	20	HBED	
N#CCc1ccc(C(=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1	533957444	GFFNKVRLSVGCSG-QGZVFWFLSA-N	404.492	-0.186	30	20	HBED	
CCOCCS(=O)(=O)NCC(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	562913436	XNXIWOWZDMCWOD-INIZCTEOSA-N	408.480	-0.269	30	20	HBED	
CNC(=O)[C@@H]1CCC[C@H]1NC(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	580736246	GLLLDLXJPKUASS-ZACQAIPSSA-N	411.462	-0.194	30	20	HBED	
N#CCN1CCC(NC(=O)C(=O)N2CCN(CC(=O)NC3CCCCC3)CC2)CC1	588124797	KOSDAHOKZZXWMG-UHFFFAOYSA-N	418.542	-0.316	30	20	HBED	
CCN1C(=O)[C@H]2CN(C(=O)CS(=O)(=O)Cc3ccc(C#N)cc3)CCN2C1=O	610584312	UNSREXNCDPTSKC-OAHLLOKOSA-N	404.448	-0.032	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N1CCS(=O)(=O)[C@@H]2COCC[C@H]21	1637637185	YWUMTQHPRQEEAS-TZMCWYRMSA-N	413.477	-0.860	30	20	HBED	
CNC(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1769334534	YDGAFCFFMNEMPQ-DZGCQCFKSA-N	421.527	-0.507	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCO[C@]2(CCN(C(=O)[C@@H](O)N3CCOCC3)C2)C1	1779088912	HCCMFSKCCRWSRJ-IFMALSPDSA-N	413.474	-0.481	30	20	HBED	
O=C1CC[C@@H](C(=O)N2CCO[C@@]3(CCN(C(=O)/C=N/O[C@H]4CCCCO4)C3)C2)N1	1779100953	HMQIEUYDRFBDFK-PNKUTQGPSA-N	408.455	-0.376	30	20	HBED	
O=C1NC(=O)[C@H](CC(=O)N2CCO[C@@]3(CCN(C(=O)C/N=C/c4ccco4)C3)C2)N1	1779134830	NCYQJZYPHNULHR-JHKYYDSZSA-N	417.422	-0.874	30	20	HBED	
C[C@@H](S)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H](O)N2CCOCC2)C1	1779417666	LTJWZVRHPKDCCM-DTTOXWODSA-N	401.529	-0.531	30	20	HBED	
C[C@@H](C(=O)N1CC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2)n1ccnn1	1782756713	PYEOUAMFPGFHJJ-HNAYVOBHSA-N	403.487	-0.049	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)n3cnnn3)[C@H]2C1	1791687521	UDXPDPOZSFEYBF-QXKUPLGCSA-N	406.487	-0.213	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(O)nc(O)n1)C2	1795598612	MMPMWJWBRSOIME-JJLQDPRZSA-N	418.454	-0.627	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@@](C)(O)CC(=O)O)C2	1795600957	LIONSDBRJRMDAT-HXFPYSNGSA-N	424.498	-0.526	30	20	HBED	
COc1ccc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)Cn2nccn2)C3)c(C#N)c1	1799238727	XSJVGPANUPXWGG-UPHUGPLXSA-N	424.461	-0.009	30	20	HBED	
C#CC(=O)N1CC[C@]2(C1)CN(C(=O)C(O)O)CCN2C(=O)OCc1ccccc1	1828525872	ZDMRCRRYHYRUIA-FQEVSTJZSA-N	401.419	-0.618	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1831491698	DLVWLOACDWZLIR-MAUKXSAKSA-N	410.496	-0.206	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCS(C)(=O)=O)C2)C1	1831497161	AQKCMVTWMGKTOH-DOTOQJQBSA-N	422.569	-0.168	30	20	HBED	
O=C1NC[C@@H](C(=O)N2CCO[C@@]3(COCCN(C(=O)C/N=C/c4ccco4)C3)C2)O1	1831570662	FMENAOQYMPLCCP-ILKJFPGISA-N	420.422	-0.737	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(CN(C(=O)c4cc(O)ncn4)CCO3)C2)c1	1831736173	ADBFEGFWWXTLNH-LJQANCHMSA-N	412.406	-0.234	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](O)c1ccccc1)CCO2	1835292496	JVQQSRPJEGORJA-AZUAARDMSA-N	402.403	-0.736	30	20	HBED	
C=C(C(=O)N1CCOC[C@]2(CN(C(=O)Cn3cnnn3)CCO2)C1)C(F)(F)F	1836150267	KJLNJCIKTKGONG-AWEZNQCLSA-N	404.349	-0.752	30	20	HBED	
CN1CCN(CC(=O)N2CCO[C@]3(COCCN(C(=O)C#CC4CC4)C3)C2)CC1	1836668153	RHBJIYYYQBBEST-NRFANRHFSA-N	404.511	-0.896	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)/C=N/O[C@@H]1CCCCO1)CCO2	1837530558	NRGINUUSTXLWOK-SMFJMBPBSA-N	423.422	-0.940	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C)COC3)C2)C1	1839172442	RMSSMASCLSDGRC-FQEVSTJZSA-N	410.467	-0.011	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)Cc1cc[nH]n1)CCO2	1839719352	RKIKQXKGMLNUHT-XQQSMPNESA-N	417.466	-0.733	30	20	HBED	
C[C@H](O)C(=O)N1CCO[C@@]2(COCCN(C(=O)COc3ccccc3C#N)C2)C1	1840029338	AWMAZDYFEGPLTB-MGPUTAFESA-N	403.435	-0.226	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@]2(COCCN(C(=O)C[C@@H]3NC(=O)NC3=O)C2)C1	1840292007	RGIXMUMCQIHNGE-MGPUTAFESA-N	420.466	-0.766	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)n1cnnn1)CCO2	1840474530	VWQSQJQMWAQSNX-JKIFEVAISA-N	412.516	-0.355	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)CC(=O)NCCC)c1	16558886	JMGSWIMOIINSIY-UHFFFAOYSA-N	409.464	-0.261	30	20	HBED	
COc1ccc(C#N)cc1CN1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	440497118	UQFCLKZPVHDAPO-KRWDZBQOSA-N	406.508	-0.012	30	20	HBED	
N#Cc1ccc(F)c(CS(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c1	444036528	DFJBWXKPQKTDCH-JKSUJKDBSA-N	417.484	-0.385	30	20	HBED	
CC(C)(NS(C)(=O)=O)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	460762817	JDWUGZLIVMOSCH-UHFFFAOYSA-N	414.509	-0.281	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NCC(=O)NCC(F)F)cc1	485341353	ZVUZKPAWDREJCX-UHFFFAOYSA-N	418.422	-0.071	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CCN(CC(=O)N3CCCC3)CC2)nn1CCC#N	504512291	FZQGKTYMUFVXNA-UHFFFAOYSA-N	401.471	-0.190	30	20	HBED	
CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCC(=O)NCC#N	553761683	LIFYEWGFFALARZ-LBPRGKRZSA-N	402.473	-0.018	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H](CC(C)C)N2CCOCC2)CC1	567127932	FYYRSVXKWWFVLY-SFHVURJKSA-N	423.558	-0.704	30	20	HBED	
N#Cc1cncc(S(=O)(=O)NCCCNS(=O)(=O)c2cncc(C#N)c2)c1	567798266	FZAVULDVJUEPKM-UHFFFAOYSA-N	406.449	-0.133	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)N=c1nc(CS(C)(=O)=O)[nH]o1	613210705	MQXWWLXCJVDIKI-SNVBAGLBSA-N	406.428	-0.560	30	20	HBED	
C#CCN1CCN(C(=O)CSc2n[nH]c3nc(NCC)nc(=NCC)n23)CC1	733162435	PIKUKBVMNJGREP-UHFFFAOYSA-N	403.516	-0.326	30	20	HBED	
Cn1cc(N2CC[C@@H](NC(=O)C/N=C3/NS(=O)(=O)c4ccccc43)C2=O)cn1	735449731	PCSDOTDFBNHDHF-CYBMUJFWSA-N	402.436	-0.620	30	20	HBED	
Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N(CCC#N)CCC#N	745357298	ROOOLLZZPDJZSF-ZDUSSCGKSA-N	424.483	-0.097	30	20	HBED	
Cn1ncc2c(=O)n(CN3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)nnc21	753996747	YTEYOBOAPNVTIX-UHFFFAOYSA-N	414.451	-0.639	30	20	HBED	
C[C@H](OC(=O)CNS(=O)(=O)c1ccccc1C#N)C(=O)N(C)CC(=O)NC1CC1	913173423	BUTOPXTUTFJSLO-LBPRGKRZSA-N	422.463	-0.495	30	20	HBED	
CC(C)NC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@](F)(C#N)C1	1360285896	SDVDQMBXUOBLCA-IAQYHMDHSA-N	401.468	-0.145	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@@]2(CCN(C(=O)c3nccnc3C(N)=O)C2)C1	1779873561	RECQVFQQJVPXRC-RDTXWAMCSA-N	407.496	-0.027	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)COc1ccc(O)nn1)C2	1782015399	NLRUOUBDKDDQDW-BFUOFWGJSA-N	418.406	-0.837	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C/N=C/c1ccco1	1797837661	CYXPEMGVGPPAMZ-GBTVWABOSA-N	420.466	-0.561	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(=O)NCC(C)C)C2)C1	1831394164	YEWSYXHEVJYFEJ-OXQOHEQNSA-N	409.483	-0.747	30	20	HBED	
CN(C)CC(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1834940743	LUZZJCXAVHBGPZ-ZSJUENAVSA-N	412.487	-0.467	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)C3=NNC(=O)C3)CC2)CC1	1835697782	VRCOSDCDPMGKFN-AWEZNQCLSA-N	403.483	-0.528	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCC(N2CCC(NC(=O)[C@@H]3C[C@H](O)CN3)CC2)CC1	1836359559	XINFRBPQINKTDL-GBESFXJTSA-N	422.570	-0.146	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3n[nH]c4c3CCCC4)C2)C1	1840041961	RVKTVKXFLSZHBE-FQEVSTJZSA-N	416.434	-0.554	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CC[C@@H](N)C(N)=O)C2)C1	1840292516	VIUTUEWRSPHOOG-OXQOHEQNSA-N	408.499	-0.771	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(C(=O)OC)cc2)c1=O	7394473	QNJXMSZXOOBXNF-UHFFFAOYSA-N	400.391	-0.031	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC1CCN(S(C)(=O)=O)CC1	480115656	FXBRKRJWCDMUNE-LBPRGKRZSA-N	414.509	-0.235	30	20	HBED	
COc1nc(N2CCN(C(=O)NCC(=O)NCC#N)CC2)ncc1Br	511908143	VIDZSZSVYTWLEE-UHFFFAOYSA-N	412.248	-0.281	30	20	HBED	
Cn1cnn(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1=O	549366325	UHCJRVGNXKRKQK-UHFFFAOYSA-N	404.452	-0.623	30	20	HBED	
COc1ccc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CC(N)=O)c2=O)cc1C	550103625	QGMOOQQLMBFBQH-UHFFFAOYSA-N	412.471	-0.506	30	20	HBED	
N#Cc1ncn(CCNC(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)n1	571575316	RFBIBPANRSGJHA-UHFFFAOYSA-N	406.424	-0.594	30	20	HBED	
CCS(=O)(=O)NCCCNC(=O)c1ccc(C)c(S(=O)(=O)NCC#N)c1	609413294	VKHJSQYKLJFGEZ-UHFFFAOYSA-N	402.498	-0.144	30	20	HBED	
C[C@H](CC(=O)NCCC(=O)N1CCN(C)CC1)/N=C1/NS(=O)(=O)c2ccccc21	742669072	FXRPZZLEKICNRZ-CQSZACIVSA-N	421.523	-0.216	30	20	HBED	
C[C@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)Nc1ccccc1C#N	754803326	INNRYBAUJXAOLQ-NSHDSACASA-N	410.390	-0.124	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@H](C)C(=O)NC(=O)NCc2ccccc2)CC1	761032695	LNIMNAOBQDYAKJ-OAHLLOKOSA-N	407.496	-0.514	30	20	HBED	
C#C[C@H](NC(=O)C(=O)Nc1cnn(CC(=O)N2C[C@H](C)O[C@@H](C)C2)c1)[C@@H]1CCCO1	773801536	ZUDWSQXWIIFQPE-OTRWWLKZSA-N	417.466	-0.246	30	20	HBED	
N#Cc1ccccc1OCC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@@H](N)CN)C2	1783132347	WQRMEQIPLBEBLU-YRISNDGFSA-N	415.494	-0.263	30	20	HBED	
C=C(C(=O)N1CC[C@@]2(C1)CN(C(=O)[C@H](O)N1CCOCC1)CCO2)C(F)(F)F	1783207815	WJGWAQGZYYSJLM-GOEBONIOSA-N	407.389	-0.415	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@H]1C[C@@]13C(=O)Nc1ccccc13)CCO2	1783567778	ZGOHIFVLDWITNC-YDFBLROQSA-N	423.425	-0.186	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@]2(CN(C(=O)[C@@H](N)CN)CCO2)C1	1785574872	VCVASMNPXZRKAB-BXTJHSDWSA-N	423.514	-0.981	30	20	HBED	
CN[C@H](CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)ON=C(C)C)C[C@@H]21)C(=O)O	1786897169	BTCWIUHRVKNWEO-GVRJEKJASA-N	412.487	-0.170	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(=O)Nc3cccnc3)[C@H]2C1	1788717848	ULBKYPXRXSBBHW-QEJZJMRPSA-N	400.391	-0.912	30	20	HBED	
O=C1CC[C@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/N2CCCCC2)C3)CN1	1792581674	YJZGEIZWGKIQLY-GDUTZYDTSA-N	405.499	-0.426	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1O	1797121742	URWJOCPHJROBKA-ORDFZIBCSA-N	421.494	-0.173	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1cccc([N+](=O)[O-])c1)C2	1800774289	HMTWAIZGOVUPFN-HBCWATKFSA-N	401.375	-0.185	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnc3ccc(F)cn13)C2	1800779459	GJZCVIUJBOMGGD-KSPBDQMDSA-N	400.366	-0.235	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@](C)(O)CC(=O)O	1801006135	DYEPXJXPBNTYTJ-LAZCMOHQSA-N	412.483	-0.235	30	20	HBED	
CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)C(C)(C)NCCC#N)C3)C2)COC1	1830028644	LNOKGYRKCMXCOQ-FQEVSTJZSA-N	408.499	-0.239	30	20	HBED	
C=CCC(CC=C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CC[C@@H](N)C(N)=O)C2)C1	1830638824	ASACWWPMIQJTKT-DYESRHJHSA-N	422.526	-0.196	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1831397202	VKDGDAYBNUDHAT-RZBRSOPZSA-N	420.510	-0.047	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCN3C(=O)C=CC3=O)CCO2)C1	1832024498	HGXRCEGBYUSTBQ-IIBYNOLFSA-N	419.478	-0.030	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccc[n+]([O-])c3)CCO2)C1	1833274340	UQUTUKUPBBUEPJ-UTKZUKDTSA-N	419.478	-0.037	30	20	HBED	
NC(=O)c1ncccc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1833305830	ZLIOTBKBMQPYKI-OAQYLSRUSA-N	412.446	-0.336	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC(=O)NC3)C2)C1	1837391805	WJDMQDAOBHNNST-VWKPWSFCSA-N	423.510	-0.458	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)CNC(N)=O)C3)C2)c1	1838909106	LMZBVZDYLVZCEE-IBGZPJMESA-N	401.423	-0.703	30	20	HBED	
C[C@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1)N1CCN(C)CC1	1839101441	KNXFLJMISFQYID-DYESRHJHSA-N	419.526	-0.618	30	20	HBED	
Cc1n[nH]c(C)c1CC(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840043570	GXPYTTZXBCSDMP-IBGZPJMESA-N	404.423	-0.887	30	20	HBED	
Cc1nccn1[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044044	JEHCBZWDEGCRNV-AUUYWEPGSA-N	404.423	-0.703	30	20	HBED	
N#CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CN1C(=O)CSC1=S)CCO2	1840895655	FUXSATHBWFQHAP-INIZCTEOSA-N	412.493	-0.783	30	20	HBED	
COC(=O)Cn1cc(CNC(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)nn1	442001987	QAQCBWLARJOQOJ-NSHDSACASA-N	406.424	-0.694	30	20	HBED	
CS(=O)(=O)N1CCN(CC(=O)N2CCN(Cc3ccccc3)[C@@H](C#N)C2)CC1	469057588	UUTUKOCZTVKWPU-SFHVURJKSA-N	405.524	-0.200	30	20	HBED	
CCNC(=O)CN1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	480135571	NHNMTOZGCBJBLI-CQSZACIVSA-N	407.496	-0.495	30	20	HBED	
C[C@@H](CNC(=O)C(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O)S(C)(=O)=O	566991877	KRNQFZTXDGECMV-SWLSCSKDSA-N	406.464	-0.281	30	20	HBED	
CN1C(=O)NC2(CCN(C(=O)CNS(=O)(=O)c3cccc(C#N)c3)CC2)C1=O	575099809	FBHGTEKUCJUUHG-UHFFFAOYSA-N	405.436	-0.621	30	20	HBED	
CNC(=O)CNC(=S)NN=C(C)c1ccc(S(=O)(=O)NCCC(=O)O)cc1	731928550	DUKNYISMAWHJIS-UHFFFAOYSA-N	415.497	-0.626	30	20	HBED	
C=Cn1cc(C=c2sc(=C(C#N)C(=O)Nc3ccccc3)n(CC(N)=O)c2=O)cn1	772313686	MUCIBPOJUVDBCK-UHFFFAOYSA-N	420.454	-0.166	30	20	HBED	
CN(C)C(=O)CS(=O)(=O)c1ccc(C(=O)NS(=O)(=O)CCCC#N)cc1	776122977	INYSYVDKPKSHBV-UHFFFAOYSA-N	401.466	-0.088	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@H](NC(=O)NCC2CN(S(C)(=O)=O)C2)C1	779661147	SNWAPJSFDDDEAU-QWHCGFSZSA-N	401.489	-0.064	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2ncc(Br)s2)c(=O)n(C)c1=O	814883393	MFVUJYLRJSZFFP-UHFFFAOYSA-N	408.259	-0.385	30	20	HBED	
CS(=O)(=O)N1CCN(S(=O)(=O)N2CCN(c3ccsc3C#N)CC2)CC1	1212490108	IHXQDSXKOXYBLB-UHFFFAOYSA-N	419.554	-0.436	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(S(=O)(=O)c1ccccc1CC#N)C2	1654979854	UQRXAKTXMOWMOB-UHFFFAOYSA-N	404.452	-0.596	30	20	HBED	
CC(=O)N1CCN(CC(=O)N2CC[C@]3(C2)CN(C(=O)C2(C#N)CCC2)CCO3)CC1	1778356552	JEXKNACPEPHYIH-NRFANRHFSA-N	417.510	-0.326	30	20	HBED	
C=CC[C@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CN(CCO)CCO)C1	1781841442	XCGWXVHSMROGLQ-WAOWUJCRSA-N	411.543	-0.001	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H]3CCCS3(=O)=O)C2)C1	1782951140	ADDYKHKYQWUZAF-VKJFTORMSA-N	400.497	-0.015	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(CCN(C(=O)CSCC(=O)O)C2)C1	1783957117	QLLOUCKUNUODMS-SFHVURJKSA-N	412.512	-0.084	30	20	HBED	
C#CCCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(=O)n4[nH]cnc4n3)C[C@@H]21	1791268500	BPHUUCMDSPSTGR-DZKIICNBSA-N	412.450	-0.186	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(O)ncn1)C2	1792484325	DBGCMRSPVHYOPK-YOEGPNAJSA-N	401.423	-0.756	30	20	HBED	
N#Cc1ccccc1OCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCC(=O)N1)C2	1801991091	CVGHMYPIHKETFS-QOIOWGMHSA-N	412.446	-0.195	30	20	HBED	
NC[C@H](N)C(=O)NC[C@@H]1CCN(C(=O)/C=N/O[C@H]2CCCCO2)[C@@H]1c1cccnc1	1808268635	HUHLPJQBZWJTFW-OSMRASEISA-N	418.498	-0.098	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)CN1C(=O)C=CC1=O)CC2	1825674977	RAWYQRPCXKCDIP-SECBINFHSA-N	402.388	-0.932	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C)n(C)n3)C2)C1	1831391126	HSDRNUVAXQFIDN-OXJNMPFZSA-N	404.467	-0.163	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)NC(=O)C=C)C2)C1	1831427279	SVVDCRCUDYUDSP-QINHECLXSA-N	409.483	-0.275	30	20	HBED	
COC(=O)CSCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)S)C2)C1	1831448368	AVXCBAHBXGSQFE-LRDDRELGSA-N	406.526	-0.333	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1831456393	JITJKBBDUWYFDN-KDOFPFPSSA-N	413.496	-0.573	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@H]1C1CCN(C(=O)Cn2ccncc2=O)CC1	1831672224	HLIAYTRCNZKNRZ-INIZCTEOSA-N	400.435	-0.049	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)CCN(C)C)CCO2	1835382271	OGVQESQDLFVEDN-PRPIBZDOSA-N	408.499	-0.747	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cncc3cnccc13)CCO2	1838466871	WLPFQGZTJDPQSY-OAQYLSRUSA-N	424.413	-0.212	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)N(C)C)C2)C1)C(F)(F)F	1839891297	XFADFJYRRITZAU-MRXNPFEDSA-N	422.404	-0.168	30	20	HBED	
O=C(O)C#CC(=O)N1CC2(CCCN2C(=O)CCN2C(=O)Cc3ccccc3C2=O)C1	1841402288	HSTJVFDGCHUEBM-UHFFFAOYSA-N	423.425	-0.107	30	20	HBED	
C#CCNC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1	7098862	KRKYPBOYJZXINY-UHFFFAOYSA-N	409.464	-0.320	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1	106027170	DTPMVPMLZLVFAU-UHFFFAOYSA-N	413.525	-0.643	30	20	HBED	
N#Cc1ccc(OCCNC(=O)C(=O)Nc2ccn(CCN3CCOCC3)n2)cc1	446732354	QTOHWSPHRODCMC-UHFFFAOYSA-N	412.450	0.221	30	20	HBED	
CC(C)NC(=O)CNS(=O)(=O)CCC(=O)N1CCN(c2ccc(C#N)cn2)CC1	467953716	KQUCMMXAYVQPMR-UHFFFAOYSA-N	422.511	-0.564	30	20	HBED	
C=CCN(C(=O)[C@@](C)(O)CN1C(=O)NC2(CCCC2)C1=O)[C@@H]1CCS(=O)(=O)C1	475254726	QVAPIMRJCSTOAT-DYVFJYSZSA-N	413.496	-0.196	30	20	HBED	
C[C@@H]1CN(C(=O)CN=c2ccc(C#N)c[nH]2)CCN1C(=O)CN=c1ccc(C#N)c[nH]1	478618515	YMFWOSTTYUCLSX-OAHLLOKOSA-N	418.461	-0.353	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@](C)(O)CN1CCOCC1	482500257	BAEJOWRMFLKJNR-KSSFIOAISA-N	410.496	-0.576	30	20	HBED	
CN(C[C@H](O)CN1CCOCC1)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	488283145	SPQLBTYAQFARSC-OALUTQOASA-N	415.494	-0.006	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2cccc(F)c2F)c(=O)n1CC(N)=O	557450122	HFKWYRAQKMWESC-UHFFFAOYSA-N	404.398	-0.545	30	20	HBED	
COC(=O)C(C)(C)N1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	564136885	FBLSVDSXLHFINA-UHFFFAOYSA-N	408.480	-0.068	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2cccc(C)c2C)c(=O)n1CC(N)=O	609416529	OEMSDZDHFDLWPO-UHFFFAOYSA-N	414.487	-0.722	30	20	HBED	
CNS(=O)(=O)Cc1ccc(CNS(=O)(=O)N(CCC#N)CCOC)cc1	619706568	UKWUNFPTUYYIOI-UHFFFAOYSA-N	404.514	-0.068	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3n2C)CC1	784395729	DNBSOFZNLKINMR-UHFFFAOYSA-N	406.446	-0.307	30	20	HBED	
C#CCN(CC#N)C(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	799088192	FYTWRHDIOKMDBR-AWEZNQCLSA-N	420.447	-0.644	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)CCO1	800044070	TUBMCWDXGYSYDS-MRXNPFEDSA-N	414.509	-0.520	30	20	HBED	
C#CCN=c1nc(N2CC[C@@](C)(C(=O)NC)C2)[nH]c(N2CC[C@@](C)(C(=O)NC)C2)n1	804683245	RJHDPQCLYOPZSF-WOJBJXKFSA-N	414.514	-0.737	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(C(=O)[C@H]2CCCN(S(N)(=O)=O)C2)[C@H](C#N)C1	1137215175	OIWKLIHNLCLIFY-QWHCGFSZSA-N	401.489	-0.127	30	20	HBED	
C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc(C#N)cc2)C1)C(=O)N1CCS(=O)(=O)CC1	1327237222	DRYDJRKDIPIGNG-ZFWWWQNUSA-N	418.475	-0.327	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1779316502	USTHIZQXKOKJMQ-QFBILLFUSA-N	403.439	-0.519	30	20	HBED	
CC(=O)Nc1cc(C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)ccn1	1783561950	RSUKVAZJBWSXDY-IBGZPJMESA-N	400.391	-0.429	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@@]2(CN(C(=O)CNC(N)=O)CCO2)C1	1785380619	JWGVTISJVVJEAZ-IBGZPJMESA-N	401.423	-0.565	30	20	HBED	
CC(C)[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(=O)n3[nH]cnc3n1)C2	1793380923	JAABHQOXPMPSMO-JLUCKKNBSA-N	420.495	-0.425	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CS(=O)(=O)CC)C2	1797703937	INFOEWSLXUYOJO-HLPPOEQASA-N	402.513	-0.416	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(Cl)c3nncn3c1)C2	1800777328	QIBVLTGLXPDNOF-DRXBFXEBSA-N	417.809	-0.326	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@H](CNC(=O)CCN2CCOCC2)[C@H]1c1cccnc1	1806956314	KIFJBCWZARVZMV-LAUBAEHRSA-N	414.462	-0.102	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)n3ccnc3)C2)C1	1831387252	FXHPCHKHIJKKSL-SQGPQFPESA-N	404.467	-0.061	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3cnccn3)C2)C1	1831387977	OJVQLYZMMQEWJZ-OXJNMPFZSA-N	402.451	-0.486	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cncnc3C)C2)C1	1831396962	UBPUKRLQLGBTFP-OXQOHEQNSA-N	402.451	-0.107	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccnc3)C2)C1	1835672676	GZTNIYLEUUVWLL-HXUWFJFHSA-N	418.498	-0.379	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)NC(C)=O)C2)C1	1837403944	WMHPTXUYUYRCPV-UVFQYZLESA-N	411.499	-0.460	30	20	HBED	
CNC(=S)NCCC(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1837469481	VUEAUXPFGISCJQ-IBGZPJMESA-N	423.539	-0.379	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)C3CC(=O)C3)C2)C1	1839175925	LWHKOCYBGRXEOR-HXUWFJFHSA-N	408.451	-0.069	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3nccn3)CCO2)C1	1839237507	NDAXUFCBPHNNPN-CRAIPNDOSA-N	408.459	-0.465	30	20	HBED	
CN1CCN(CC(=O)N2CCOC[C@]3(C2)CN(C(=O)C2(C#N)CCC2)CCO3)CC1	1840814055	MAMLUKFDWUASTL-NRFANRHFSA-N	419.526	-0.616	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840816056	NKAXKBOYGSTMSH-AZUAARDMSA-N	423.466	-0.248	30	20	HBED	
CN(CC(=O)N1CCN(c2cnn(C)c2)C(=O)C1)S(=O)(=O)c1ccc(C#N)cc1	426849158	BZXYNWJUFAIKAY-UHFFFAOYSA-N	416.463	-0.212	30	20	HBED	
Cc1ccc(C#N)c(N2CCC[C@H](C(=O)N3CCN(C(=O)Cn4cnnn4)CC3)C2)n1	471869545	KNDUCRUXVXYVFF-KRWDZBQOSA-N	423.481	-0.164	30	20	HBED	
COC[C@H](CNS(=O)(=O)N(C)[C@H](C)CC#N)NS(=O)(=O)N(C)[C@@H](C)CC#N	509256197	RWCAXFOZVLAVDB-RDBSUJKOSA-N	424.549	-0.862	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc([N+](=O)[O-])s2)c(=O)n1CC(N)=O	542013877	VIMKKJHKYRLJOH-UHFFFAOYSA-N	419.444	-0.830	30	20	HBED	
C=C(C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)NCC)CC1	549727588	ACOFHYRIOWDXNI-AWEZNQCLSA-N	413.548	-0.278	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCC(C)(C)NS(C)(=O)=O	610806618	PINWYZCGYWSNHM-LLVKDONJSA-N	402.498	-0.331	30	20	HBED	
CCn1nccc1C=c1sc(=C(C#N)C(=O)N[C@H](C)COC)n(CCOC)c1=O	753789696	WUJBQFPMJUQPRI-CYBMUJFWSA-N	419.507	-0.573	30	20	HBED	
CNC(=O)C[C@@H]1S/C(=N\CCc2ccccn2)N(CCN2CCNC(=O)C2)C1=O	781104102	KYEPVJQHURBDPL-BXPXOOBPSA-N	418.523	-0.508	30	20	HBED	
C#CCn1ccc(CN(CC)CC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)n1	789329018	ICIVNZUZEHXMDW-GOSISDBHSA-N	407.540	-0.331	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN(S(=O)(=O)CCOC(C)C)CC1)[C@@H]1CCCO1	809308239	GVOZSACBBGAUHY-HOTGVXAUSA-N	415.512	-0.818	30	20	HBED	
COCCN1C[C@H](C(=O)OCC(=O)N2CCN(c3oc(C)nc3C#N)CC2)CC1=O	915386499	SGYABVDOIIFKCE-CQSZACIVSA-N	419.438	-0.459	30	20	HBED	
Cn1ncc2c(O)nc(COC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)nc21	917502734	NSFQDSQVNCMIQA-UHFFFAOYSA-N	402.392	-0.038	30	20	HBED	
N#Cc1ccc(N2C[C@H](C(=O)NCCC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2=O)cc1	1318158894	WQYOTIQJOIJCJT-HUUCEWRRSA-N	418.475	-0.279	30	20	HBED	
CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	1453113642	WOEKRGULSPWRSL-VXGBXAGGSA-N	401.466	-0.957	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)CNc3ccc(C#N)cn3)CC2)C[C@H](C)O1	1543740329	NBAIUIVSOGUEHC-GJZGRUSLSA-N	422.511	-0.137	30	20	HBED	
CCO[C@@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2CCS(=O)(=O)NC)CCOC1	1547919173	KTADELFCHBIWEL-BBRMVZONSA-N	414.488	-0.792	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@]2(CN(C(=O)CN3CC(=O)NC3=O)CCO2)C1	1781389981	BIFVYMKPDTVPES-UGSOOPFHSA-N	409.443	-0.831	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)CS(C)(=O)=O)C[C@@H]21	1784477948	QTQMIYHPPSFYBA-WOYTXXSLSA-N	414.524	-0.315	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc4n(n3)CCCC4)C[C@@H]21	1791076975	VDGRSUHXORTZID-QRTARXTBSA-N	400.435	-0.099	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1793430295	CZJAEEOEOFIWOZ-GXRNLNQOSA-N	410.471	-0.384	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)NC(=O)NCC	1797700492	NSDJRPKVLGDCTP-MPTYRVRUSA-N	424.498	-0.207	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2)c1cc[n+]([O-])cc1	1798361007	FOTJNIVOMPJLEP-YAFGDJNVSA-N	401.467	-0.005	30	20	HBED	
N#CCc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CC[C@H](N)C(N)=O)C3)cc1	1799641798	ODRBCPQEVBPCES-ZMMAXQRCSA-N	413.478	-0.451	30	20	HBED	
C[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1802115794	JUHPQZREKPRQBY-AMVTXUCVSA-N	413.430	-0.518	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)[C@@H]2CCCS2(=O)=O)[C@@H]1c1cccnc1	1812499099	XAZMKQFBEOLKPH-VKJFTORMSA-N	419.459	-0.247	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cocn3)C2)C1	1829765196	LXWFKFINUFXDNE-LLHWWHOWSA-N	404.423	-0.397	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccnc(Cl)c1)CCO2	1834186029	RKNZJVSVCLSNOF-GOSISDBHSA-N	407.810	-0.107	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)CNC(=O)C(F)(F)F)C3)C2)CC1	1835348446	XTGBLGCECJVKQZ-INIZCTEOSA-N	418.372	-0.575	30	20	HBED	
C[C@H](CN)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1835527564	JPMLIYRUEQEWPD-NJWSKJBNSA-N	412.487	-0.433	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C(=O)OC)CC3)C2)C1	1837402827	FUIBWISVMYTQHK-YWZLYKJASA-N	424.494	-0.031	30	20	HBED	
CC(=O)NCCC(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837447366	ZQEWXWUFWOASKJ-CCULFSDZSA-N	423.514	-0.559	30	20	HBED	
CC(=O)Nc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)o1	1837455025	QNLHLFSMDJBHSR-LJQANCHMSA-N	419.390	-0.604	30	20	HBED	
CC[C@H](O)C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/O[C@@H]3CCCCO3)CCO2)C1	1837525303	LUQIJXPOCUFSQC-RKLQIOSZSA-N	413.471	-0.257	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CCO[C@@]2(COCCN(C(=O)c3nc[nH]n3)C2)C1	1837527090	JTTUDQLDKSNVFU-CLZMWAQISA-N	422.442	-0.596	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCn3ccnn3)C2)C1	1839228627	KEXARYPZADEZAS-LPHOPBHVSA-N	422.486	-0.075	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc4n(n3)CCNC4=O)C2)C1	1840159312	YMJRZGPXOXWDFQ-KPZWWZAWSA-N	423.495	-0.985	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCNC(=O)C1)CCO2	1840227030	CNKCBTZIELDHRW-UTKZUKDTSA-N	423.510	-0.048	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@@]3(CN(C(=O)CCS(C)(=O)=O)CCO3)C2)C1	1840547397	AMYCYIMSSAXFAL-GOSISDBHSA-N	400.497	-0.156	30	20	HBED	
C[C@H](CN)C(=O)N1CCOC[C@]2(CN(C(=O)COc3ccccc3C#N)CCO2)C1	1840819072	MYWZUIWUMOKNRR-IERDGZPVSA-N	416.478	-0.012	30	20	HBED	
CC(C)[C@](C)(C#N)NC(=O)[C@H](C)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	51768335	VIZMIVYRHMMKFW-WMZOPIPTSA-N	414.576	-0.461	30	20	HBED	
N#Cc1ncccc1S(=O)(=O)N1CCN(S(=O)(=O)c2cccnc2C#N)CC1	428243475	XKSZTYORORESQG-UHFFFAOYSA-N	418.460	-0.085	30	20	HBED	
CC(C)OCCS(=O)(=O)NCC(=O)N1CCN(c2nccnc2C#N)C[C@@H]1C	465132331	ROEBNXWDBOJCNB-AWEZNQCLSA-N	410.500	-0.270	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cc(C)nn2-c2ncccn2)CC1	467591843	BHWWGHAIMYRSLC-UHFFFAOYSA-N	412.454	-0.644	30	20	HBED	
C[C@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C[C@@H](CO)O1	469984571	TZGRBIHHJLXRPR-RDJZCZTQSA-N	422.507	-0.527	30	20	HBED	
CCn1cc(C#N)c(=O)n(CC(=O)Nc2cc(S(N)(=O)=O)ccc2OC)c1=O	470825963	HHQQWXJLMJTROC-UHFFFAOYSA-N	407.408	-0.804	30	20	HBED	
C[C@H]1CN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CCN1S(C)(=O)=O	537339916	XJFISPIMMBFZMS-ZDUSSCGKSA-N	414.509	-0.016	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OCC	539690355	QEVNPHFLZXRDQX-UHFFFAOYSA-N	412.468	-0.308	30	20	HBED	
Cn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccc([N+](=O)[O-])s2)c1=O	541076506	PUCWCKNEAIJKRX-UHFFFAOYSA-N	406.445	-0.222	30	20	HBED	
C=C(C)Cn1c(C(=O)NC(CC)CC)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1	581501169	JFBVPSVYLYGONV-CQSZACIVSA-N	403.487	-0.080	30	20	HBED	
CN1CCN(C)[C@@H](CNC(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	584428950	ZRVADQSJYMVUPV-ROUUACIJSA-N	412.494	-0.863	30	20	HBED	
COC(=O)CN(CCN1CCOCC1)C(=O)C/N=C1/NS(=O)(=O)c2ccccc21	731881585	JFKFDEANDLPGQX-UHFFFAOYSA-N	424.479	-0.941	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2sccc2S(=O)(=O)N(C)C)CC1	733148626	FOLZJQJTVLRQFD-UHFFFAOYSA-N	412.537	-0.104	30	20	HBED	
Cn1cc(N2CC[C@H](NC(=O)CC/N=C3/NS(=O)(=O)c4ccccc43)C2=O)cn1	735476512	FQDFJHRHOYPHGL-AWEZNQCLSA-N	416.463	-0.230	30	20	HBED	
C[C@@](C#N)(NC(=O)COC(=O)c1ccc(S(=O)(=O)NCCO)s1)C1CC1	745147015	YBCLLDOPYIGGMY-HNNXBMFYSA-N	401.466	-0.016	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccccc2F)c(=O)n(C)c1=O	755805475	VLZAHPCGDYDVEJ-UHFFFAOYSA-N	406.399	-0.074	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1C[C@@H]1CCOC1	763457543	FEJIDKZEYBALKE-HNNXBMFYSA-N	416.503	-0.450	30	20	HBED	
CCOC(=O)CON=C(C(=O)N[C@@H]1C[C@H](C)N(c2cnn(C)c2)C1=O)c1cc[nH]n1	772309955	BWRFQOYYTLHUGL-SMDDNHRTSA-N	417.426	-0.263	30	20	HBED	
CS(=O)(=O)NC1CC(NC(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)C1	801459396	VGOLCTLSXAFTKR-UHFFFAOYSA-N	414.509	-0.298	30	20	HBED	
CCOCCCNC(=O)[C@H](C#N)C(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	916869356	XGTDQUULKZOKPF-GFCCVEGCSA-N	404.427	-0.925	30	20	HBED	
CCO[C@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2CCS(=O)(=O)NC)CCOC1	1547919176	KTADELFCHBIWEL-XJKSGUPXSA-N	414.488	-0.792	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1CC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1778956079	ZCWZFYFXMQMPOS-MGPUTAFESA-N	422.530	-0.194	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CNCP(=O)(O)O)[C@H]2C1	1786788938	TVLYGCWAJIANCK-ABHRYQDASA-N	423.472	-0.355	30	20	HBED	
O=C1CC(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C/N=C/c4ccco4)C[C@@H]32)=NN1	1788554594	HNIPJHFMGSCBNS-DEMHVFFBSA-N	401.423	-0.446	30	20	HBED	
NC(=O)[C@H](N)CCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C/N=C/c3ccco3)[C@H]2C1	1788677820	BYLSFBLNOKFIHG-QXOQZKQASA-N	419.482	-0.729	30	20	HBED	
C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)OC(C)(C)C)[C@H]2C1	1791108375	LZUQBNATHOYBOI-QEOTZNIISA-N	421.494	-0.030	30	20	HBED	
C=CCOCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](O)N1CCOCC1)C2	1793351095	DYTNPDFYQFDKLS-NBMJBFSESA-N	411.499	-0.791	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)C#N)C2)[C@@H]1SC(=N)NC1=O	1796421827	GHTDLKHFHFHCRJ-LBELIVKGSA-N	407.496	-0.072	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](O)N1CCOCC1	1798490227	PVFDXUALWMQPFI-DMUMMCEESA-N	419.522	-0.026	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc(O)nn1)C2	1799304045	VBGQCEYPAFKGMV-FVCICTRLSA-N	404.423	-0.105	30	20	HBED	
N#Cc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CN(CCO)CCO)cc1	1800579835	CIBLGVOFJDNLMY-OPVJXMOQSA-N	416.478	-0.952	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1801006740	OJFYZGVAMZGSLD-YGVZQAFMSA-N	424.498	-0.337	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=C\C(=O)NC3CC3)C2)C1	1831425900	HNWIZPXUZUZKBL-UCMHMESESA-N	421.494	-0.131	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCn3cncn3)C2)C1	1837403678	YCWUKLQTWKAPTQ-OXQOHEQNSA-N	421.498	-0.302	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccncc3=O)CCO2)C1	1839662512	RGPUHMXHSJSWRH-UZLBHIALSA-N	420.466	-0.709	30	20	HBED	
CC1CCN(CC(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)CC1	1840039685	CZGDZAZEUVJHFY-HXUWFJFHSA-N	407.467	-0.737	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc4n(n3)CCNC4=O)C2)C1	1840841297	ORKYPUJRVXXXHI-FQEVSTJZSA-N	415.450	-0.890	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)N1CCC[C@H](n2cc(C(=O)OC)nn2)C1	409500090	NBFRRCHRYPMIKC-ZDUSSCGKSA-N	400.461	-0.192	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CC[C@H](NC(N)=O)C2)cc1	476616405	ZZWAFEULZIZJJK-ZDUSSCGKSA-N	409.468	-0.299	30	20	HBED	
C=CCNC(=O)CNS(=O)(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1	480707908	KDNAEHAYQGQMBB-UHFFFAOYSA-N	417.509	-0.404	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@H]2CCCN(c3ccnn3CC)C2=O)C1=O	481167645	LJSADIRATRFPNP-LBPRGKRZSA-N	402.411	-0.509	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1cnn(C)c1	527169825	RTDUFTYTFUYLPV-JKSUJKDBSA-N	400.443	-0.413	30	20	HBED	
CCN(C[C@H](C)C#N)C(=O)CN1CCN(CC(=O)N(CC)C[C@H](C)C#N)CC(O)C1	535315540	PCMUELCQOSTXLI-QZTJIDSGSA-N	420.558	-0.019	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccc3c2CCN3C(C)=O)CC1	545977264	UUPSWUCJQHUOBB-UHFFFAOYSA-N	413.478	-0.020	30	20	HBED	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)CNC(=O)c1ccc(C#N)cc1	547453898	XZJZRQIANGGMKZ-OAHLLOKOSA-N	406.464	-0.560	30	20	HBED	
Cn1ccc(N2CCC[C@@H](NC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)C2=O)n1	555034926	HLSOYEIDQAYMMU-OAHLLOKOSA-N	416.463	-0.118	30	20	HBED	
COCc1nc2n(n1)C[C@@H](NC(=O)C(=O)N1CCN(c3cccc(C#N)n3)CC1)CC2	569273043	SIVGSXSUEXGXLC-HNNXBMFYSA-N	424.465	-0.529	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)N2[C@H]3CC[C@H]2[C@H](C(=O)OC)[C@H]3C(=O)OC)CC1	581446350	QSUATYOAYNXQAF-VGWMRTNUSA-N	407.467	-0.295	30	20	HBED	
N#Cc1csc(C(=O)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)c1	752512781	WHSVDUMSICEICW-LBPRGKRZSA-N	403.507	-0.106	30	20	HBED	
Cn1c(N2CCN(c3ccc(NS(C)(=O)=O)cc3)CC2)c(C#N)c(=O)n(C)c1=O	767309253	QHDZSJWKLGWDFC-UHFFFAOYSA-N	418.479	-0.346	30	20	HBED	
COCCO[C@@H]1C[C@@H](CO)CN(C(=O)C(=O)NCCNc2ncccc2C#N)C1	787774265	GJHYATDMRIFXHN-GDBMZVCRSA-N	405.455	-0.646	30	20	HBED	
COCCn1cc(C=c2sc(=C(C#N)C(=O)[C@@H]3CCCOC3)n(C)c2=O)cn1	794595932	WFQHJGPTFBLFSL-CQSZACIVSA-N	402.476	-0.212	30	20	HBED	
C#CCn1ccc(CN(CCOC)C(=O)C(=O)NC[C@@H]2COC3(CCOCC3)O2)n1	806714655	FRSJOHYVZBTWSO-QGZVFWFLSA-N	420.466	-0.470	30	20	HBED	
COc1ccc(CNC(=O)C(=O)N2CCN(c3nc(N)ns3)CC2)cc1C#N	809502516	JWOWNHWRTXUFDV-UHFFFAOYSA-N	401.452	-0.034	30	20	HBED	
N#CC1(NC(=O)COC(=O)[C@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)CCCCC1	914656520	UBTWJSKDUXXPED-UONOGXRCSA-N	411.480	-0.092	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(C[C@@H](O)c2ccc(S(C)(=O)=O)cc2)c1=O	917006963	ZSZUYAFETXJSCR-OAHLLOKOSA-N	407.448	-0.319	30	20	HBED	
C[C@@H](Sc1nncn1C)C(=O)NCC#CCNC(=O)[C@@H](C)Sc1nncn1C	1337727949	JRRPKNKDKVYHEZ-VXGBXAGGSA-N	422.540	-0.159	30	20	HBED	
CNC(=O)CCN(C)c1nnc(-c2ccc(C#N)cc2)n1CCNS(C)(=O)=O	1618758470	NFOSMWLDKHXLLR-UHFFFAOYSA-N	405.484	-0.062	30	20	HBED	
N#C[C@@H]1CN(c2nnc(C(=O)N3CCCC3)n2C[C@H]2CCS(=O)(=O)C2)CCO1	1750386995	QQENYPCQUWIFNS-ZIAGYGMSSA-N	408.484	-0.322	30	20	HBED	
C[C@H](C(=O)N1CCO[C@]2(CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1)n1cnnn1	1779104940	HHLGUPBZADPJBZ-VBDKDBDFSA-N	421.458	-0.407	30	20	HBED	
NC(=O)CC[C@H](N)C(=O)N1CCO[C@@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1	1779137524	QXSXICXWYVNBNC-BAXWVVDOSA-N	405.455	-0.879	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CCO[C@]2(CCN(C(=O)[C@@H]3C[C@H](O)CN3)C2)C1	1781051003	JIYNNVQJNHYLTF-XGHQBKJUSA-N	414.462	-0.510	30	20	HBED	
N#Cc1cc(CC(=O)N2CC[C@@]3(C2)CN(C(=O)Cn2cnnn2)CCO3)ccc1F	1781298627	LZYWYHNTALUTRK-LJQANCHMSA-N	413.413	-0.244	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1cc(O)cc([N+](=O)[O-])c1)CCO2	1783563348	OTVUVWDYLPGZRI-GOSISDBHSA-N	403.347	-0.168	30	20	HBED	
Cc1cn(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC4CC4)[C@H]3C2)c(=O)nc1O	1784388906	JIYFIGQPRFGMKC-ULQDDVLXSA-N	414.462	-0.350	30	20	HBED	
C[C@H](Nc1cccnc1)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21	1786865362	DLTSBGPQKFIQRO-OTRWWLKZSA-N	400.435	-0.050	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@](C)(O)C(F)(F)F	1793687850	QABIHDKIEJYHLH-MBAYECHTSA-N	419.400	-0.252	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc3cccnc3nc1O)C2	1800779479	IWOBVONCFQZUGO-FVCICTRLSA-N	410.386	-0.373	30	20	HBED	
N#CC1(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CNC(=O)C(F)(F)F)C3)CCC1	1801983858	IHUKHDXLUMLPDZ-PTEHBNRSSA-N	402.373	-0.052	30	20	HBED	
Nc1n[nH]c(CCC(=O)NC[C@@H]2CCN(C(=O)C#CC(=O)O)[C@H]2c2cccnc2)n1	1810157075	NAXHBQIJGBNQLD-UGSOOPFHSA-N	411.422	-0.492	30	20	HBED	
CN(C)C(=O)NCC(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812872585	FVHIIDBCYLHYBJ-KSSFIOAISA-N	401.423	-0.553	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)CN3CCOC3=O)CC2)CC1	1833387265	DRRIWDFCCZGITF-UHFFFAOYSA-N	406.439	-0.902	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccnn3)CCO2)C1	1836208950	AFRMZDGDXUMABZ-DNVCBOLYSA-N	407.471	-0.692	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](COC)NC(C)=O)CCO2	1837736040	FYQXENSGEWMGOY-YLJYHZDGSA-N	409.483	-0.603	30	20	HBED	
C[C@@H](Nc1ccccn1)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1837747830	YBYJXJXMONVPGD-FOIQADDNSA-N	416.434	-0.574	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccnc3C)CCO2)C1	1839711965	MGFUHLDOUFZLMQ-JXFKEZNVSA-N	404.467	-0.314	30	20	HBED	
Cc1ccc(CC(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cn1	1840040863	BSPWYPTXCSXAIT-FQEVSTJZSA-N	401.419	-0.523	30	20	HBED	
Cc1nn(C)c(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1F	1840041099	QLZROHXFAAXEDC-GOSISDBHSA-N	408.386	-0.974	30	20	HBED	
CCOC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1	428059343	IADDWODVDQHNDW-AVGNSLFASA-N	424.479	-0.202	30	20	HBED	
CS(=O)(=O)N1CCN(CC(=O)N2CCN(Cc3ccccc3)[C@H](C#N)C2)CC1	469057491	UUTUKOCZTVKWPU-GOSISDBHSA-N	405.524	-0.200	30	20	HBED	
CNC(=O)CN1CCC(NC(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)CC1	472111299	VDDBDPXJZBRCOW-UHFFFAOYSA-N	402.503	-0.358	30	20	HBED	
Cc1ccc(C#N)c(N2CCC[C@@H](C(=O)N3CCN(CCS(N)(=O)=O)CC3)C2)n1	479922143	GAWMXLLSKHCOQB-QGZVFWFLSA-N	420.539	-0.089	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)[C@@H](CCSC)NS(=O)(=O)CC)CC1	503298542	ULPJUJQTZPVBAL-CQSZACIVSA-N	406.574	-0.506	30	20	HBED	
N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CCN(CC(N)=O)CC2)CC1	537165794	XPXATSVQOZBVJW-GOSISDBHSA-N	402.474	-0.363	30	20	HBED	
COCCCNC(=O)[C@H](C)N1CCN(C(=O)C(=O)NCc2cccc(C#N)c2)CC1	556035176	HRNAWBKUYJVGEW-INIZCTEOSA-N	415.494	-0.140	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@@H]2CCN(c3cc(C)nn3C)C2=O)C1=O	580971844	GOOZOYBKEMJEKY-KGLIPLIRSA-N	402.455	-0.805	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NC(=O)CCN2C(=O)[C@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)cc1	744007736	LXRCYABGOJTMBD-VDERGJSUSA-N	403.416	-0.084	30	20	HBED	
COCCCNC(=O)[C@H](C)N1CCN(c2cccc(S(N)(=O)=O)c2C#N)CC1	754991882	DDWLZTHSFOFPPK-AWEZNQCLSA-N	409.512	-0.131	30	20	HBED	
Cc1cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(C)n1C[C@H]1CCCO1	771891332	MADBDYWNXSWJBH-OAHLLOKOSA-N	423.495	-0.006	30	20	HBED	
C=CCNC(=O)NC(=O)COC(=O)c1c(OC)ccc(S(N)(=O)=O)c1OC	775916012	HPZHHJZRTPTYMK-UHFFFAOYSA-N	401.397	-0.480	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC(NS(=O)(=O)NC)CC2)cc1	798134882	GUEVSJPQIRMMCS-UHFFFAOYSA-N	414.509	-0.744	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N1CCN(C(=O)[C@H]2CCCO2)CC1	858085979	RPGCZGNGXRVUEF-CQSZACIVSA-N	406.464	-0.425	30	20	HBED	
COc1cccc(NC(=O)[C@@H](C#N)C(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c1	916891393	UJNOALLGQKKLPG-ZDUSSCGKSA-N	410.390	-0.210	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779019262	DZVIXWNHSFWKDY-CBWSWYPSSA-N	405.499	-0.021	30	20	HBED	
C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H](CC(=O)OC)NC(=O)OC(C)(C)C)CCO2	1783055965	HTDCBTNAPUAQRJ-JLTOFOAXSA-N	423.466	-0.094	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(O)nc(O)n3)C[C@@H]21	1784483086	ZIDUUXSIQOXKGS-ABHRYQDASA-N	404.423	-0.481	30	20	HBED	
C=C(C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](O)N3CCOCC3)C[C@@H]21)C(F)(F)F	1790883292	XBEBHCFFYKKTBO-YXWQFLTLSA-N	421.416	-0.265	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)CS(C)(=O)=O)C2	1793354341	SDZZSAHHWOAVLN-GVRJEKJASA-N	402.513	-0.152	30	20	HBED	
N#CCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1cccc([N+](=O)[O-])c1=O)C2	1795421538	DHZKIEBLKLGLGD-FVCICTRLSA-N	403.395	-0.350	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCC(=O)NC1)C2	1797810244	MRLDWZDGRATRAZ-WHFOXSOYSA-N	422.482	-0.369	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNC(N)=O	1802165305	GXZLYIIMILEOBC-ZSBFGKGUSA-N	401.423	-0.805	30	20	HBED	
CN1CCN(CC(=O)N2CCCC[C@@H]2C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1828444013	HQEYBYAFGZQOJC-GOSISDBHSA-N	404.511	-0.059	30	20	HBED	
C[C@@H](C#N)c1cccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)C(O)O)CCO3)c1	1830404628	IKGNVTLCIQCRDF-XOBRGWDASA-N	403.435	-0.306	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](O)CCSC)C2)C1	1831401338	AFKISVIBDGSXMV-MDZRGWNJSA-N	414.524	-0.405	30	20	HBED	
N#CCCC(=O)NC1CCN(C2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)CC2)CC1	1834602804	QAKKTCJJDGZASM-HNNXBMFYSA-N	404.471	-0.540	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)nc(O)n3)C2)C1	1840167775	MOQLAKIPXWLKLM-LJQANCHMSA-N	404.423	-0.239	30	20	HBED	
Cc1cn(CC(=O)N2CCO[C@@]3(COCCN(C(=O)CCC#N)C3)C2)c(=O)nc1O	1840807084	BMUYYHVXYZRMFK-LJQANCHMSA-N	419.438	-0.983	30	20	HBED	
Cn1cc(S(=O)(=O)N2CCN(c3cccc(F)c3C#N)CC2)c(=O)n(C)c1=O	30359163	LVXYRLPTJKVVDO-UHFFFAOYSA-N	407.427	-0.394	30	20	HBED	
CCN(C[C@@H](C)C#N)S(=O)(=O)NCCN(C)S(=O)(=O)N(CC)C[C@H](C)C#N	410383339	CXGKMKPSAQYGPU-LSDHHAIUSA-N	422.577	-0.039	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)NCCC(=O)N3CCN(C)CC3)CC2)c1C#N	472110057	HBHSNEYQUJPYKB-UHFFFAOYSA-N	402.503	-0.404	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCCC[C@H]2C(=O)OCC)c1=O	504911246	CMOBALXFWFTINF-AWEZNQCLSA-N	406.439	-0.512	30	20	HBED	
CS(=O)(=O)N1CCC(CNC(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	521521142	VFTAJATYSLZUFI-UHFFFAOYSA-N	414.509	-0.376	30	20	HBED	
CCn1nccc1C=c1sc(=C(C#N)C(=O)NC)n(-c2ccc(OC)nc2)c1=O	532799872	VJPGCWVFUKSFRM-UHFFFAOYSA-N	410.459	-0.232	30	20	HBED	
CS(=O)(=O)N[C@H]1CCC[C@H]1CNC(=O)CNS(=O)(=O)c1cccc(C#N)c1	574947643	MIKQHPJJABMWBX-ZFWWWQNUSA-N	414.509	-0.329	30	20	HBED	
CCS(=O)(=O)NCCCNC(=O)C(=O)Nc1ccccc1-n1cnc(C#N)n1	574964906	CCRVLUQJRKRGER-UHFFFAOYSA-N	405.440	-0.477	30	20	HBED	
N#Cc1cc(N2CC[C@H](CO)[C@H](O)C2)cc(N2CC[C@H](CO)[C@@H](O)C2)c1[N+](=O)[O-]	577314078	LNPXLKHSPRJSJL-HLNSBACISA-N	406.439	-0.175	30	20	HBED	
C#CCOc1cc(F)ccc1NC(=O)C(=O)NCCS(=O)(=O)N1CCOCC1	743901819	PTILHJFBXHABKD-UHFFFAOYSA-N	413.427	-0.446	30	20	HBED	
COC(=O)CN(CC#N)CC(=O)NN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O	746454489	BELOQXGJFRUMNE-GOSISDBHSA-N	403.395	-0.508	30	20	HBED	
CCN1CCN(C[C@@H](C)CNC(=O)C(=O)NCCNc2ccc(C#N)cn2)CC1	790207632	BLORFJDSTFYUCE-INIZCTEOSA-N	401.515	-0.129	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(C(=O)CNS(=O)(=O)N2CCO[C@H](C#N)C2)CC1	800013639	DNNCXMLXAVGCGE-CYBMUJFWSA-N	417.488	-0.876	30	20	HBED	
Cn1c(N2CCOCC2)nnc1S(=O)(=O)CC(=O)NCc1cccc(C#N)c1	1339512283	KCDDCIAEHUHPPB-UHFFFAOYSA-N	404.452	-0.387	30	20	HBED	
CCC(CC)NC(=O)c1nnc(N2CCO[C@@H](C#N)C2)n1C[C@]1(O)CCN(C)C1	1762302883	PKWMWHUZKUMKEG-KXBFYZLASA-N	405.503	-0.008	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)CCN3C(=O)C=CC3=O)CCO2)C1	1778968156	NFGIVWOJKOBIMD-VFNWGFHPSA-N	419.478	-0.296	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H]2C[C@H](O)CN2)C1	1780602678	UQQXMUAGRUNISY-VLJBJNFASA-N	409.527	-0.204	30	20	HBED	
Cc1nc(C(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)C#CC(=O)O)C2)c(=O)[nH]c1C	1782011007	OVEYJQQAIFFWPS-JLTOFOAXSA-N	416.434	-0.398	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1ccc(O)c([N+](=O)[O-])c1)CCO2	1783563624	VKSCARCIXIHDQW-GOSISDBHSA-N	403.347	-0.168	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CC(=O)NC3=O)[C@H]2C1	1785031754	WGPLIQUOYSAITQ-AJNGGQMLSA-N	423.470	-0.681	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@@]2(C1)CN(C(=O)Cn1cnnn1)CCO2	1785378903	XNUGCFHYAZHRQH-LJQANCHMSA-N	411.422	-0.546	30	20	HBED	
NC(=O)[C@@H](N)CCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#Cc3ccccc3)[C@H]2C1	1786560443	XPVXGVWKDBTZQS-VJANTYMQSA-N	412.490	-0.389	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN(C)C(=O)C(=O)O)[C@H]2C1	1790634875	RLLLBHJGXDWJHI-AJNGGQMLSA-N	411.455	-0.900	30	20	HBED	
C#CCCCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN(C)C(=O)C(=O)O)[C@H]2C1	1790637037	KWZCREVZBNHHCD-JYJNAYRXSA-N	407.467	-0.297	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nccnc1OC)C2	1792484155	DEQULFXSDVYINX-ZXVJPIRHSA-N	415.450	-0.453	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](COC)NC(C)=O)C2	1797713037	CBQIDWOIXYCEMC-BPKGMFCQSA-N	411.499	-0.700	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@@H]1CCCCO1	1797816918	VLLFDWNVYKFNND-DXISRICJSA-N	410.471	-0.370	30	20	HBED	
O=C(C/N=C/c1ccco1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCOC1=O)C2	1797835944	QVSJMBQMCODSPR-MYDUYPMMSA-N	404.423	-0.260	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1CCN(C(=O)Cn2cnnn2)[C@@H]1c1cccnc1	1802482608	MIDNLXSFRHIPLW-FRWFVBGZSA-N	424.465	-0.368	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H](CNC(=O)CNC(=N)N)[C@@H]1c1cccnc1	1807052311	ORGQJNKUOLBXOU-WBVHZDCISA-N	414.514	-0.148	30	20	HBED	
O=C(CN(CCO)CCO)NC[C@@H]1CCN(C(=O)C#CC2CC2)[C@H]1c1cccnc1	1812712440	MYUVJEAUDOBIIW-UGKGYDQZSA-N	414.506	-0.213	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccn(C)c3)C2)C1	1829764781	VDJASUOIYWNENH-OLEQZPESSA-N	416.478	-0.047	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(O)nn3)C2)C1	1831391391	OPZVQGJITOIMTD-KUHUBIRLSA-N	404.423	-0.710	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)NC(=O)CCC)C2)C1	1831396023	HAHKTVAGIBJLPX-CSODHUTKSA-N	423.510	-0.214	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc[n+]([O-])c3)C2)C1	1831418867	GVBDWGVLSDPOGX-OXJNMPFZSA-N	405.451	-0.019	30	20	HBED	
CN1N=C(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC4CC4)C3)C2)CCC1=O	1832370037	AVSRZCJSHRRZPG-HXUWFJFHSA-N	402.451	-0.536	30	20	HBED	
N#CCC(=O)N1CCO[C@]2(COCCN(C(=O)c3nc4ccc(F)cn4n3)C2)C1	1834767485	RPKPTCDRVBUFNN-GOSISDBHSA-N	402.386	-0.148	30	20	HBED	
CN(C)CC(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1834940742	LUZZJCXAVHBGPZ-VYUJJKDHSA-N	412.487	-0.467	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3cnnn3)CCO2)C1	1836146955	GOEZWDNNQSUZNQ-LPHOPBHVSA-N	404.471	-0.102	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)[C@H](O)C=C)C2)C1	1837698274	BEJDEXSBYOCEFL-ZOCZFRKYSA-N	423.510	-0.293	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)Cn4nccn4)C3)C2)c1	1838907716	KFPQXTAGSBYYGD-HXUWFJFHSA-N	410.434	-0.080	30	20	HBED	
O=C1C[C@H](C(=O)N2CCO[C@@]3(COCCN(C(=O)/C=N/N4CCCCC4)C3)C2)CN1	1839871131	YUHJCDOWYAWUHO-YPPIZSGTSA-N	421.498	-0.949	30	20	HBED	
CCOC(=O)CNC(=O)C1CCN(S(=O)(=O)N(CCC#N)CCOC)CC1	409503612	VZZQPRYTIVDOSB-UHFFFAOYSA-N	404.489	-0.515	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)[C@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2C)CC1	431193521	OPEKFVUAKNBVCB-HNAYVOBHSA-N	402.499	-0.306	30	20	HBED	
N#CCCn1ccc(NC(=O)C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)n1	444503306	CJOIVMDWDBUKPU-UHFFFAOYSA-N	401.471	-0.108	30	20	HBED	
N#Cc1cccc(CN2C(=O)CC[C@H]2C(=O)NCCN2CCS(=O)(=O)CC2)c1	476004072	IGBRXGRAARAISH-KRWDZBQOSA-N	404.492	-0.104	30	20	HBED	
CS(=O)(=O)N1CC(CNC(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	486462172	ASWIEPKFWVABRV-INIZCTEOSA-N	405.480	-0.150	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CCN(C(=O)CN3CCCC3)CC2)nn1CCC#N	504453508	MTCHQAAZJSXVCS-UHFFFAOYSA-N	401.471	-0.190	30	20	HBED	
COC(=O)CCN1CC[C@H](NC(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)C1=O	537004529	JFPVLGJDRDBQFH-LBPRGKRZSA-N	404.427	-0.272	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)N2CCC(C(=O)N3CCOCC3)CC2)c1	555728027	FDVDJIDEMNKSKJ-UHFFFAOYSA-N	420.491	-0.066	30	20	HBED	
Cc1ccc(S(=O)(=O)NCCN(C)C(=O)C(=O)NC2CCN(CC#N)CC2)cc1	588128019	WYYZYWYTMFEIQX-UHFFFAOYSA-N	421.523	-0.164	30	20	HBED	
CC(C)CNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CC(=O)N(C)C	604270481	ROUWIRUGAHJVAK-UHFFFAOYSA-N	416.507	-0.993	30	20	HBED	
N#CCN1CCC(NC(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)CC1	609330005	ZEMSEQBJISGVHF-UHFFFAOYSA-N	405.480	-0.475	30	20	HBED	
C[C@H](CC(=O)OCc1cc(=O)n(C)c(=O)n1C)/N=C1/NS(=O)(=O)c2ccccc21	745496621	NNAKOYOJTSPOHM-LLVKDONJSA-N	420.447	-0.356	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(N2CCOCC2)cc1	771897617	HWTYQWMAGFRRAZ-UHFFFAOYSA-N	421.479	-0.377	30	20	HBED	
COC(=O)c1cn(C2CN(C(=O)C/N=C3/NS(=O)(=O)c4ccccc43)C2)nn1	779550093	SBTRUQXYGJWQEW-UHFFFAOYSA-N	404.408	-0.813	30	20	HBED	
C#CCN(C)CCCNC(=O)C(=O)Nc1ncn(CC(=O)N2CCCCCC2)n1	815861118	RGWPKRNUWWGWOY-UHFFFAOYSA-N	403.487	-0.310	30	20	HBED	
CC(C)(C)OC(=O)N1CC(C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)C1	1783561768	KSTLBNYGLYJKOW-HXUWFJFHSA-N	421.450	-0.229	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cn3ccncc3=O)[C@H]2C1	1790581427	HEIPMWKOUWMCIF-LUKYLMHMSA-N	418.494	-0.204	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nsnc1NC)C2	1792486405	LEDRGXYAJXHIKJ-VNVLAPRQSA-N	420.495	-0.359	30	20	HBED	
N=C1NCCN1CC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)/C=N/O[C@H]1CCCCO1)C2	1796024906	WRYTVOXVTSCRBG-FOZXBRDWSA-N	406.487	-0.006	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](O)N1CCOCC1)C2	1797648332	AADBLVDYBXLION-KWXDATOUSA-N	407.511	-0.005	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc(-n3cccn3)nc1)C2	1800777876	LSEKHNOCJSAAGU-CCWDJLKJSA-N	409.402	-0.442	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3C[C@@H](O)C3)C2)C1	1829770506	VAXSWGYYWAEDBU-HVPKZWFTSA-N	407.467	-0.928	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCc3cnn(C)c3)C2)C1	1831393913	RFYASOXHAQNJEY-UWJYYQICSA-N	418.494	-0.153	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)NC(=O)C=C)C2)C1	1831396345	KEEWEDZNVYARBL-YRNRMSPPSA-N	407.467	-0.828	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1831433203	SIUOKLXQXDWQIT-AUUYWEPGSA-N	406.439	-0.569	30	20	HBED	
CN(CC(=O)N1CCC(N2CCC(NC(=O)C(C)(C)C#N)CC2)CC1)C(=O)C(=O)O	1833149049	ZLORVXFHDIXPLA-UHFFFAOYSA-N	421.498	-0.349	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](C)NC(=O)C=C)CCO2)C1	1837693195	LAAOFXUTLHSJQK-JXXFODFXSA-N	409.483	-0.275	30	20	HBED	
C[C@@H](CC(N)=O)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838733168	QHAVJXJXDUOCTJ-ORAYPTAESA-N	403.439	-0.532	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1	1839175873	JKNXPHYSLJTAQX-LZKITUNOSA-N	422.478	-0.155	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3nccn3)CCO2)C1	1839236675	GCCCHMCTZFGYNS-LJQANCHMSA-N	421.454	-0.756	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1839878490	BDDNFRDMOBEIPG-DJJJIMSYSA-N	403.439	-0.519	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CNC(=O)OC)CCO2	1840318880	GNZQRJDLNOIIDE-IBGZPJMESA-N	413.471	-0.218	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CCS(C)(=O)=O)CCO2)C1	1840548260	VQUBQPULFOMBAN-RDJZCZTQSA-N	422.569	-0.168	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CCCC12CN(C(=O)CN1CC(=O)NC1=O)C2	1846979452	WIWYXWIPHOXLCR-UHFFFAOYSA-N	411.418	-0.308	30	20	HBED	
CN(C)S(=O)(=O)c1ccccc1S(=O)(=O)CCn1c(N)nc(C#N)c1C#N	440575009	IZDFLPJFBIQNST-UHFFFAOYSA-N	408.465	-0.067	30	20	HBED	
CCO[C@H](C)c1noc(CN2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)n1	462941744	JXURTKYCSPGDGL-GFCCVEGCSA-N	403.443	-0.242	30	20	HBED	
C[C@H](CNC(=O)C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1)S(C)(=O)=O	588630584	BXPHMFVXFZXPPN-LLVKDONJSA-N	409.468	-0.378	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC2CCN(c3cccnn3)CC2)CC1	673323848	JUCGJVBMWXREEX-UHFFFAOYSA-N	415.498	-0.992	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)N2Cc3ccccc3C[C@H]2C(=O)OC)CC1	728686724	XAFFDRSRVLBSCJ-IBGZPJMESA-N	412.490	-0.520	30	20	HBED	
C=C(Cl)CNC(=O)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)nc1	737224256	YSQLQFHCXAXJGX-UHFFFAOYSA-N	401.876	-0.030	30	20	HBED	
C[C@@H](CC(=O)NCC(C)(C)NS(C)(=O)=O)/N=C1/NS(=O)(=O)c2ccccc21	742657555	WBFOHYJYQMBORL-NSHDSACASA-N	416.525	-0.052	30	20	HBED	
C=CCNC(=O)NC(=O)CN1C(=O)N[C@@]2(CCS(=O)(=O)c3ccc(F)cc32)C1=O	768748197	FEOZAXGCLJERNG-QGZVFWFLSA-N	424.410	-0.238	30	20	HBED	
CCOCCCN1CCC(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[C@H](C)C1	771898198	WFGXMCOJWNYVQG-CYBMUJFWSA-N	415.516	-0.513	30	20	HBED	
COCCn1c(=C(C#N)C(=O)[C@H]2CCCOC2)sc(=Cc2cnn(C)c2)c1=O	794582432	WCJXLCMWEQDKPQ-AWEZNQCLSA-N	402.476	-0.212	30	20	HBED	
C[C@@H](OC(=O)CNS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC[C@H](C(N)=O)C1	913300726	ABXRNKPWCDMEED-OCCSQVGLSA-N	422.463	-0.508	30	20	HBED	
N#C[C@@]1(C(=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)CC12CCCC2	1565965922	SYXOKJQDLSSVNX-HNAYVOBHSA-N	408.524	-0.092	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1CC(=O)NCC(F)F	1611686648	JXPWDNDNOZYSQT-LKFCYVNXSA-N	423.421	-0.288	30	20	HBED	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)Cn2cc(C#N)ccc2=O)CC1	1656619248	JTLWENCNYHBVCQ-UHFFFAOYSA-N	405.436	-0.142	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1CC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1778952517	ADEBBPWSYWFABN-DJNUWJAUSA-N	422.530	-0.004	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CC[C@]2(C1)CN(C(=O)CN1CCOCC1)CCO2	1779104086	FTWDZPUKOQNLCH-ZXRHXNHJSA-N	424.498	-0.323	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)c3n[nH]cc3[N+](=O)[O-])C2)C1	1779378228	HUVRMDQPXUSXOH-DDKKJVIOSA-N	418.410	-0.380	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)c3cc(-n4ccnc4)ccn3)C2)C1	1780392414	VNYDPTKWAZCHTJ-HXUWFJFHSA-N	409.402	-0.201	30	20	HBED	
O=C(NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@H]3CCCCO3)C[C@@H]21)[C@@H]1C[C@H](O)CN1	1789762399	CLOUEYQOCCZQNA-JEBOETHTSA-N	424.498	-0.782	30	20	HBED	
CC(=O)N1CCN(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)[C@@H](C)S)[C@H]3C2)CC1	1791261674	VSVNQMXXQJCBPL-IWCQGFGOSA-N	412.556	-0.552	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)N1CCN(C)CC1)C2	1793359450	ZNARVQXDGCELLO-FKSLSLAPSA-N	408.543	-0.197	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCCC1=O)C2	1797810992	CDHRPGQWTXABHO-KTBCIGELSA-N	422.482	-0.273	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1n[nH]c3ccc(F)cc13)C2	1800777284	ODDNHHBYQOTXLB-YQYWCBKUSA-N	400.366	-0.007	30	20	HBED	
CC(C)(C)OC(=O)NC1(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)CC1	1802226711	NYHPMCOEOKDKMF-YWVIFJGQSA-N	421.450	-0.279	30	20	HBED	
C#CCO[C@@H](C)C(=O)Nc1cc([C@H]2CCCCN2C(=O)CN2CC(=O)NC2=O)[nH]n1	1815195151	QMJSMEIYNOPRFX-GXTWGEPZSA-N	416.438	-0.008	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(=O)C1CC1)CCO2	1830603190	WJYPGAOSSSPKSJ-FQEVSTJZSA-N	408.451	-0.069	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCc3cnc[nH]3)C2)C1	1831387517	QLGAILRYSAEUIO-JXFKEZNVSA-N	404.467	-0.163	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(C)on1)CCO2	1834344010	ZCZKLWNSDWIUID-FBQMEGEOSA-N	418.450	-0.089	30	20	HBED	
Cn1ncnc1C(=O)N1CCOC[C@]2(CN(C(=O)C#Cc3ccccc3)CCO2)C1	1835096746	IZUFNOVVUWKTJB-NRFANRHFSA-N	409.446	-0.063	30	20	HBED	
Cc1noc(CC(=O)N2CCO[C@]3(COCCN(C(=O)c4cc(C#N)c[nH]4)C3)C2)n1	1836072378	JWIHOATWPCELOJ-LJQANCHMSA-N	414.422	-0.110	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc(CS(C)(=O)=O)nc1)CCO2	1836381016	SGNZCDYGONGVRH-LJQANCHMSA-N	421.475	-0.671	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CN1CCN(C)CC1)CCO2	1836676596	LBOQKZYXSJJFOG-OAQYLSRUSA-N	406.527	-0.506	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCC(=O)N3)C2)C1	1837397748	SQBSRSREBOELAC-SXGZJXTBSA-N	409.483	-0.706	30	20	HBED	
O=C1CC(C(=O)N2CCOC[C@@]3(CN(C(=O)/C=N/O[C@@H]4CCCCO4)CCO3)C2)C1	1837532221	AOBSCYXEERITOQ-XXVAPRDTSA-N	423.466	-0.049	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CCCO3)CCO2)C1	1840013141	BKORXFBPJGVFQB-JXFKEZNVSA-N	408.499	-0.096	30	20	HBED	
COc1cccc(CC(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840041524	RTCFKSDUADZFOD-OAQYLSRUSA-N	416.430	-0.218	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)CCn3ccnn3)CCO2)C1	1840448355	MBOVQZIBEOUXBX-UZLBHIALSA-N	421.498	-0.302	30	20	HBED	
CS(=O)(=O)CCC(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1840551500	CUBOZGMATJVDSV-SFHVURJKSA-N	413.496	-0.429	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)Nc2cccc(CN3CCNC(=O)C3)c2)C1=O	463775506	MDNQABRBCGPVTF-QGZVFWFLSA-N	413.478	-0.198	30	20	HBED	
COC(=O)[C@@H](NC(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1)c1ccn(C)n1	470755786	MVMUHSMYQVOCJT-NHYWBVRUSA-N	405.436	-0.011	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)[C@@](C)(O)CN1C(=O)NC2(CCCC2)C1=O	527251344	JZGSPQJTMJDKDI-SFHVURJKSA-N	417.470	-0.130	30	20	HBED	
N#Cc1ccc([C@@H](C(N)=O)N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)cc1	533357255	CWYWJHCROOBNDW-INIZCTEOSA-N	417.447	-0.217	30	20	HBED	
Cn1cc(S(=O)(=O)Nc2cc(C#N)c(Br)cn2)c(=O)n(C)c1=O	542712565	SUIWESJMYHOZJY-UHFFFAOYSA-N	400.214	-0.086	30	20	HBED	
CC(CNS(=O)(=O)N(C)[C@@H](C)CC#N)CNS(=O)(=O)N(C)[C@@H](C)CC#N	549945453	CAMVDQUFZQERQX-KBPBESRZSA-N	408.550	-0.241	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCc3cccc(C(N)=O)c3)CC2)c1C#N	550760995	HWUIZYOUNNICNP-UHFFFAOYSA-N	409.450	-0.336	30	20	HBED	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCCn3cnc(C#N)n3)CC2)cc1	557637777	IUIYSRAOKLNYNS-UHFFFAOYSA-N	417.495	-0.419	30	20	HBED	
CN1CCN(C)[C@H](CNC(=O)C(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)C1	558218908	RFSFYNZJNYMOQA-QZTJIDSGSA-N	412.494	-0.468	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1-c1cnn(CC)c1	726180947	XLPXURZEGHHAQD-UHFFFAOYSA-N	409.475	-0.346	30	20	HBED	
C[C@@H](ON=C(N)c1ccc(CN2CCOCC2)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1	733305634	FGMYKOONPKNDAB-RHSMWYFYSA-N	424.523	-0.153	30	20	HBED	
CN1CC[C@@H](NC(=O)C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)C1=O	739127810	SMTLDSXWQDOXCH-PKJRHQKLSA-N	421.479	-0.215	30	20	HBED	
COc1cc(C#N)ccc1S(=O)(=O)NC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1	766979515	YLVCPXZMPOQUTO-HOJOPBEUSA-N	419.415	-0.466	30	20	HBED	
C[C@H]1CN(Cc2ccccn2)CCC1=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	771889681	KNLQVZSGEWXFAW-ZDUSSCGKSA-N	420.495	-0.345	30	20	HBED	
Cn1c(=O)c2cc(C(=O)N3CCN(c4ccc(C#N)nc4)CC3)cnc2n(C)c1=O	791179449	XWLGXICRUOPUIW-UHFFFAOYSA-N	405.418	-0.139	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NCCS(=O)(=O)Cc2ccccc2)C1=O	803139090	TXYDEUKXTGIIHR-INIZCTEOSA-N	407.492	-0.037	30	20	HBED	
C#CCN=c1nc(N(C)[C@H](C)C[S@](C)=O)[nH]c(N(C)[C@H](C)C[S@](C)=O)n1	804612393	PZZIYLPYPAVFOJ-OFUMNRJLSA-N	400.574	-0.255	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cccc(-n2cnnc2)c1	814883310	IXJUTIDCQLSGCQ-UHFFFAOYSA-N	403.424	-0.633	30	20	HBED	
C[C@@H](C#N)CN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCS(=O)(=O)N(C)C	1508426542	VEBRDPUVQGWEGB-QWHCGFSZSA-N	418.545	-0.333	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)CNC(=O)c1cccs1)CCO2	1783558361	YBIMOCHKDRGWSU-GOSISDBHSA-N	405.432	-0.604	30	20	HBED	
N[C@@H](Cc1cscn1)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21	1787397558	WZLJNDCUIJBUED-MXAVVETBSA-N	406.464	-0.919	30	20	HBED	
NC(=O)CC[C@H](N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/N3CCCCC3)[C@H]2C1	1788601673	FGRQUIWBMLOMPU-NSYAKHCPSA-N	422.530	-0.969	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H]1CCc2nc(O)nc(O)c2C1	1794387145	RPAJLBVFSMZYJX-RVMXOQNASA-N	414.418	-0.281	30	20	HBED	
C=CCSCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(=O)n2[nH]cnc2n1	1795728491	DCDLWCAYRMBPCB-DRXBFXEBSA-N	418.479	-0.460	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1C(=O)C=CC1=O)C2	1797710902	YQWFDHUXZRCNJK-AHXJXLJNSA-N	405.451	-0.926	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CC(c3ccccc3)=NO1)C2	1800774101	PCYOUZPXRXXZLB-DOHHPOSVSA-N	411.414	-0.143	30	20	HBED	
C[C@@H](S)C(=O)N[C@@H]1CCc2nc(NC(=O)CN(CCO)CCO)sc2C1	1825331483	MLIWFAIQMURRFS-GHMZBOCLSA-N	402.542	-0.340	30	20	HBED	
CN(C)C(=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(C#N)cc3)C2)C1	1835433616	YCBAWQGUFMOFFV-HXUWFJFHSA-N	400.435	-0.284	30	20	HBED	
C[C@@H](Cn1cncn1)C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1835810168	MCJYPKIDZYVPJL-HNNXBMFYSA-N	416.482	-0.426	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@]2(C1)CN(C(=O)Cn1cccn1)CCO2	1836169273	GIRZEVDQGFYUOJ-BOURKTIISA-N	418.498	-0.189	30	20	HBED	
C[C@H](S)C(=O)N1CCC(N2CCC(NC(=O)CN(CCO)CCO)CC2)CC1	1836535754	DQFUUYQAAJHUFN-HNNXBMFYSA-N	416.588	-0.837	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc(C#N)cc1)CCO2	1838950262	QDXWKROCMQERNY-IBGZPJMESA-N	421.475	-0.327	30	20	HBED	
CN1CCCn2nc(C(=O)N3CCO[C@@]4(COCCN(C(=O)CC#N)C4)C3)cc2C1	1839621620	IWAHRNXNFWEUMK-HXUWFJFHSA-N	416.482	-0.298	30	20	HBED	
O=C1C[C@H](C(=O)N2CCO[C@]3(COCCN(C(=O)C/N=C/c4ccco4)C3)C2)CN1	1839869540	BNRLJKUGUVTKDW-QUDBSRNBSA-N	418.450	-0.709	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)NS(=O)(=O)CC)C2)C1	1840840888	RYVDVASCKLHBMI-MAUKXSAKSA-N	415.512	-0.816	30	20	HBED	
O=C(O)C#CC(=O)N1CC2(CCCN2C(=O)[C@H]2CCc3nc(O)nc(O)c3C2)C1	1842060058	NOKBIIICVMDEDQ-NSHDSACASA-N	400.391	-0.716	30	20	HBED	
O=C(O)C#CC(=O)N1CC2(CCCN2C(=O)Cc2cn3c(nc2=O)SCC3)C1	1845023022	RNPQPYMXFIPWHG-UHFFFAOYSA-N	402.432	-0.817	30	20	HBED	
N/C(=N/CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NCCCN1CCOCC1	303866157	CGXDGILKNKFATQ-UHFFFAOYSA-N	414.488	-0.500	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(/C(N)=N/CCC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	303910358	YTVDBISHPLJLNS-ZDUSSCGKSA-N	417.532	-0.453	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@@H](C)S(N)(=O)=O)cc1	442365612	PFHKYIVOMKZOEV-LLVKDONJSA-N	418.497	-0.775	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NS(=O)(=O)N3CCS(=O)(=O)CC3)C2=O)cc1	486623597	MPTKOQAZGQBNJM-HNNXBMFYSA-N	412.493	-0.776	30	20	HBED	
CCn1cc(-n2c(=C(C#N)C(=O)[C@@H]3CCOC3)sc(=Cc3ccnn3C)c2=O)cn1	488983365	RBFUCCWTEIIFIU-CYBMUJFWSA-N	424.486	-0.042	30	20	HBED	
C[C@@H](CNC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1)CN1CCN(C)CC1	570831597	QQADDPKTAZWMQW-KRWDZBQOSA-N	413.526	-0.398	30	20	HBED	
N#Cc1cncn(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1=O	574945553	OHEOXLAPIHGVHF-UHFFFAOYSA-N	401.448	-0.211	30	20	HBED	
CC(C)(C)[C@@H](O)C[C@H](CO)NC(=O)C(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1	585761280	SVFCWPCZSYCNIA-CVEARBPZSA-N	414.466	0.411	30	20	HBED	
COCCNC(=O)C1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	603447063	QHWHXWHJEWHCLR-UHFFFAOYSA-N	408.480	-0.162	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CCN(CCN3CCOCC3)C2)c1	734465896	DHCOMETUHDGJHP-SFHVURJKSA-N	420.535	-0.266	30	20	HBED	
CC(C)NS(=O)(=O)NCCNC(=O)N[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C#N	759149913	RCURECPNEBJUPJ-STQMWFEESA-N	418.520	-0.123	30	20	HBED	
CCN(CCC#N)C(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccc(C(N)=O)cc1	762940994	IKTBKKQZDLKBAY-LBPRGKRZSA-N	410.452	-0.242	30	20	HBED	
C=Cn1cc(C=c2sc(=C(C#N)C(=O)N3CCN(CC)CC3)n(CC)c2=O)cn1	772275360	KLISMSTZZNICCT-UHFFFAOYSA-N	412.519	-0.106	30	20	HBED	
N#Cc1c2c(cn(CN3CCN(C(=O)CN4C(=O)CCC4=O)CC3)c1=O)CCCC2	793486100	IGJLICUKANDVIL-UHFFFAOYSA-N	411.462	-0.151	30	20	HBED	
C#CCNc1nc(NC[C@H](C)S(C)(=O)=O)nc(NC[C@@H](C)S(C)(=O)=O)n1	804573392	KVACCHFJEIBNKY-PHIMTYICSA-N	404.518	-0.393	30	20	HBED	
CS(=O)(=O)N1CCN(CCNC(=O)N2CC(Oc3ccc(C#N)cc3)C2)CC1	1321164271	ZTXJKTJQSRGVSV-UHFFFAOYSA-N	407.496	-0.092	30	20	HBED	
C[C@@H](C#N)CN(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CC(=O)NCC(F)F	1541105600	KSDOUCCVBUYVNZ-VHSXEESVSA-N	407.447	-0.135	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(CCN(C(=O)CN3CCN(C(C)=O)CC3)C2)C1	1778359792	YCZFWFOUWMZOKL-NRFANRHFSA-N	404.511	-0.216	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CC[C@@H](N)C(N)=O)[C@H]2C1	1786890369	HTPCFOWGKRYZKD-JONQDZQNSA-N	424.498	-0.932	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](O)N3CCOCC3)[C@H]2C1	1788644880	ICPVWUVJXIQTAY-WDHIOAMHSA-N	411.499	-0.792	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNC(=N)N	1795539712	RCANKFDXLOXILQ-ZSBFGKGUSA-N	400.439	-0.990	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795598853	BZNNZKKDFRRHGJ-LVQVYYBASA-N	422.530	-0.435	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccnnc1O)C2	1799304155	QSMFEWMWALWESE-YWVIFJGQSA-N	404.423	-0.105	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNCP(=O)(O)O)C2	1799393098	AKFYUOYWPDRQDN-GUIRCDHDSA-N	420.403	-0.898	30	20	HBED	
CCc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cn1	1833893628	GFABQYOQZWAJQV-HXUWFJFHSA-N	401.419	-0.198	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835338516	JSCVVBVGKNCKRN-KDOFPFPSSA-N	413.496	-0.573	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)Cn4cc([N+](=O)[O-])cn4)C3)C2)CC1	1835341317	WUATYWDYOVWHCL-GOSISDBHSA-N	418.410	-0.449	30	20	HBED	
CC(C)(C#N)C(=O)N1CCC(N2CCC(NC(=O)[C@@H](O)N3CCOCC3)CC2)CC1	1835759473	NOMTYWXLCQADNI-LJQANCHMSA-N	421.542	-0.242	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(O)n[nH]1)CCO2	1835856959	AZGLGPPHOVDUBV-LJQANCHMSA-N	422.438	-0.305	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@]2(COCCN(C(=O)[C@H]3C[C@@H](O)C3)C2)C1	1837563609	ROIRBGMTQDRQQA-BCSTXMPBSA-N	405.451	-0.074	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ncnn3C)C2)C1	1839224435	SEITYKYKMKRKQZ-RDTXWAMCSA-N	408.459	-0.314	30	20	HBED	
CC(=O)NCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(C#N)ccc1F)CCO2	1839421785	KXYYSWFCTDLIMW-FQEVSTJZSA-N	418.425	-0.097	30	20	HBED	
COC(=O)[C@H]1[C@H](C(=O)OC)[C@H]2CC[C@H]1N2C(=O)C(=O)Nc1nn(C(C)C)cc1C#N	442335755	OYYWWKJKPRVYDC-AAVRWANBSA-N	417.422	0.226	30	20	HBED	
COc1c(NC(=O)C(=O)N(CCC#N)CCN2CCOCC2)cccc1C(N)=O	446529497	DITYEEBNFUEXIX-UHFFFAOYSA-N	403.439	-0.193	30	20	HBED	
C[C@@](O)(CNC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)CN1CCOCC1	467503161	NLTUFZPOPVYAGO-GOSISDBHSA-N	410.496	-0.308	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(c4nc(N)ns4)CC3)CC2)o1	468769726	ARXZOGHPDVOOEL-UHFFFAOYSA-N	417.499	-0.241	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@H]1CCN(c2cnn(C)c2)C1=O	482190643	GGYZZAWPVQNWDP-WBMJQRKESA-N	416.463	-0.120	30	20	HBED	
CNS(=O)(=O)[C@H]1CCCN(C(=O)c2ccc(C)c(S(=O)(=O)NCC#N)c2)C1	522204955	UYJGKYNVTJTPTD-AWEZNQCLSA-N	414.509	-0.049	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NC2CCN(CC(=O)NCCC)CC2)C1=O	551188529	BTZKDKMDDOALKA-INIZCTEOSA-N	407.515	-0.662	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2cccc(S(=O)(=O)N(C)C)c2)C1=O	557943506	KUDXFRPWCUZDCJ-UHFFFAOYSA-N	408.436	-0.470	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc(CCNS(C)(=O)=O)s2)CC1	728533012	RMXZLQPUSCXRQJ-UHFFFAOYSA-N	412.537	-0.653	30	20	HBED	
C#CCNC(=O)CN1CCN([C@H](C)C(=O)Nc2ccccc2S(C)(=O)=O)CC1	728570706	KZHFTNGABMZELC-OAHLLOKOSA-N	406.508	-0.216	30	20	HBED	
C[C@@H](CC(=O)NCCC(=O)N1CCOCC1)/N=C1/NS(=O)(=O)c2ccccc21	742522909	JCBJFCKHYHQXNN-ZDUSSCGKSA-N	408.480	-0.131	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)Nc1ccc(CC(=O)NCC(=O)OC)cc1)[C@H]1CCCO1	773792363	IDMKZPIODSMQIS-HZPDHXFCSA-N	401.419	-0.246	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1	783617145	AQPVZLBJTCSYMB-UHFFFAOYSA-N	405.454	-0.020	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(CCCNS(=O)(=O)N2CCO[C@@H](C#N)C2)CC1	800008966	KYNUQBSPZKAPOM-HNNXBMFYSA-N	417.532	-0.012	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NC[C@H]3CN4CCC[C@@H]4CO3)CC2)c1C#N	804060073	MDGLPONFDRMEAF-CVEARBPZSA-N	415.498	-0.772	30	20	HBED	
CN(C)c1c(C=NNS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)c(=O)n(C)c(=O)n1C	807967346	UBKWAURXSJFDGH-UHFFFAOYSA-N	424.439	-0.488	30	20	HBED	
Cn1cc(/C=C/C(=O)c2ccc(S(=O)(=O)NCC(=O)O)cc2)c(=O)n(C)c1=O	884262633	PPYCQPWSSZVQKR-VMPITWQZSA-N	407.404	-0.657	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2cnc(C)s2)c(=O)n1CCOC	917768188	DFZCFOPPOMWXDG-UHFFFAOYSA-N	422.532	-0.023	30	20	HBED	
CC(=O)N1CCN(C(=O)CCNC(=O)N2CCN(c3ccc(C#N)nc3)CC2)CC1	1312056592	VXIPDUHFXRJJMP-UHFFFAOYSA-N	413.482	-0.134	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N(Cc2cccnc2)[C@H]2CCS(=O)(=O)C2)CCO1	1321686123	QRPPLFNJJGIPSM-LSDHHAIUSA-N	400.482	-0.460	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)N2CCC(C#N)(c3ccccn3)CC2)n(C)c1=O	1322660128	JASIQZNGOVXUMB-UHFFFAOYSA-N	407.434	-0.087	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)N1CCc2c(cccc2S(N)(=O)=O)C1	1665702451	IXJCCLJVYAPSRL-UHFFFAOYSA-N	402.498	-0.201	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)COC(=O)C(F)(F)F)C1	1779281933	YUPHGWNHZPWTMI-BDJLRTHQSA-N	420.340	-0.306	30	20	HBED	
N=C(N)NCC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)/C=N/O[C@@H]2CCCCO2)C1	1779420907	ABUYHSGOIQQJPT-BEVNTZFDSA-N	424.502	-0.488	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CN(CCO)CCO)C1	1781841440	XCGWXVHSMROGLQ-DBXWQHBBSA-N	411.543	-0.001	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3n[nH]cc3[N+](=O)[O-])C[C@@H]21	1784485747	QQLSCTAHZCZMAZ-ABHRYQDASA-N	405.411	-0.051	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cn3nccn3)[C@H]2C1	1789970095	IFWURTAFNZDCAJ-JYJNAYRXSA-N	403.487	-0.460	30	20	HBED	
C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1	1791073168	OPDIHKMLJPYRDD-AJNGGQMLSA-N	423.466	-0.033	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cnn4c3OCCC4)C[C@@H]21	1791077648	PECZLDIPEZQJTP-QEJZJMRPSA-N	402.407	-0.653	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=C/C(=O)NCc1ccco1)C2	1800777537	ZWLVXIHWXMYYIJ-YLNRQTRUSA-N	415.402	-0.870	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(-c3ccccn3)[nH]n1)C2	1800778013	RDPHNQJFESAOQZ-DBWKPXFBSA-N	409.402	-0.237	30	20	HBED	
N#Cc1ccc(CCC(=O)N2CCOC[C@]3(C2)CN(C(=O)C(O)O)CCO3)cc1	1830385630	OJLOOKJHNDJGBM-FQEVSTJZSA-N	403.435	-0.742	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@@]2(C1)CN(C(=O)C1CC(O)C1)CCO2	1830584193	GHTVQMNXCSOLBA-LNDRZNFFSA-N	408.499	-0.315	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CNC(=O)O3)C2)C1	1831482491	HIYQPLFSEVHZEY-GDZNZVCISA-N	401.485	-0.494	30	20	HBED	
C=C(C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CNC(=O)O1)CCO2)C(F)(F)F	1831577201	UELAZCDDXBFEAW-XHDPSFHLSA-N	407.345	-0.330	30	20	HBED	
CS(=O)(=O)c1cncc(C(=O)N2CCO[C@@]3(COCCN(C(=O)CC#N)C3)C2)c1	1833398656	PFONHWYTBLIHHI-GOSISDBHSA-N	422.463	-0.531	30	20	HBED	
CC(=O)NCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835682666	PJSAHLXTDDARIO-HXUWFJFHSA-N	423.514	-0.749	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc4ccccn4n3)C2)C1	1840042933	XHJJAZXPBHEDMS-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(O)c(F)c3)C2)C1	1840043464	ACRSVZUJOFAYTN-IBGZPJMESA-N	406.366	-0.311	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cncc(O)c3)CCO2)C1	1840060216	XQZUWAXPAQDHRI-YWZLYKJASA-N	403.435	-0.105	30	20	HBED	
CCn1cc(C#N)c(=O)n(CC(=O)c2ccc(CCNS(C)(=O)=O)s2)c1=O	148064876	GDBQBZGZZHXZDJ-UHFFFAOYSA-N	410.477	-0.062	30	20	HBED	
N#CCCn1ccc(NC(=O)C(=O)N2CCN([C@H](C(N)=O)c3ccccc3)CC2)n1	444508649	UPKZHJABZWPGDB-KRWDZBQOSA-N	409.450	0.106	30	20	HBED	
C=C(C)COc1cccc(NC(=O)C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)c1	490031444	LQILQUMLZGEJBH-UHFFFAOYSA-N	413.438	-0.063	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CCN(CC3CCCC3)C2)CC1	501637175	HFZTULZYMWGPOW-SFHVURJKSA-N	405.543	-0.187	30	20	HBED	
CC(C)(CNC(=O)CN=c1ccc(C#N)c[nH]1)CNC(=O)CN=c1ccc(C#N)c[nH]1	502037307	PNOOXMWUSFYVBC-UHFFFAOYSA-N	420.477	-0.154	30	20	HBED	
CN(CCCNC(=O)CN1C[C@@H](C#N)[C@@]2(C1)C(=O)Nc1ccccc12)S(C)(=O)=O	513583168	WDABPZRNDJKVLI-AUUYWEPGSA-N	419.507	-0.270	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)C1=O	522727231	WZMJQSALTSTFLM-INIZCTEOSA-N	400.435	-0.020	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)C(=O)NC[C@H](C)C#N	540313159	FKPGZWUWJJPBOV-CYBMUJFWSA-N	423.495	-0.154	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCC(=O)NC3=O)CC2)cc1	609493013	YRJABADOQMNBFE-UHFFFAOYSA-N	405.436	-0.667	30	20	HBED	
CNC(=O)C[C@@H]1S/C(=N/Cc2ccc(S(N)(=O)=O)cc2)N(CCOC)C1=O	726402594	GVUYRLZDDVTOFC-NIGUIEARSA-N	414.509	-0.084	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)C1=O	757586649	FLIRLJVVWZKPHR-VXGBXAGGSA-N	405.411	-0.162	30	20	HBED	
C#C[C@H](NCC(=O)N1CCN(C(=O)CN[C@H](C#C)[C@@H]2CCCO2)CC1)[C@H]1CCCO1	775798488	JVJCEZOFRPMVOK-JVSBHGNQSA-N	416.522	-0.802	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)CCO1	800044069	TUBMCWDXGYSYDS-INIZCTEOSA-N	414.509	-0.520	30	20	HBED	
C#CCN=c1nc(N2CCCN(CC)C(=O)C2)[nH]c(N2CCCN(CC)C(=O)C2)n1	804646063	MNWDQZSIUUTBQB-UHFFFAOYSA-N	414.514	-0.544	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)N1CCC(Oc2ccnc(C(N)=O)c2)CC1)[C@H]1CCCO1	809312862	QLLZEWZXMGIWQO-NVXWUHKLSA-N	400.435	-0.153	30	20	HBED	
CS(=O)(=O)CCn1ccc(NC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)n1	810433285	CJFIIQLNQBXSMQ-UHFFFAOYSA-N	411.465	-0.284	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)cc1	914493096	TWYUGNZZEKOSLN-UHFFFAOYSA-N	414.509	-0.838	30	20	HBED	
N#Cc1cc(S(=O)(=O)N2CCN(CC(N)=O)C(=O)C2)ccc1Br	1191211620	OBKIEOPKEPYNFM-UHFFFAOYSA-N	401.242	-0.361	30	20	HBED	
N#Cc1cn(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(=O)nc1O	1540294048	LENGQAZOFSMHRI-UHFFFAOYSA-N	417.447	-0.505	30	20	HBED	
CN(C)S(=O)(=O)CCn1c(-c2cccc(C#N)c2)nnc1N1CCNC(=O)C1	1729343132	MAISTYLTVCKPSZ-UHFFFAOYSA-N	403.468	-0.356	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(CCN(C(=O)CCN3CCOC3=O)C2)C1	1778161001	QJSWVJMUVRACST-HXUWFJFHSA-N	421.498	-0.060	30	20	HBED	
CN1CCN(CC(=O)N2CC[C@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)CC1	1778261589	HXWVQBVPQTZNPJ-ODAUKNCYSA-N	420.558	-0.465	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)CN3CCN(C)CC3)C2)C1	1778265642	BACOVDZVBFTRIC-FXAWDEMLSA-N	409.531	-0.135	30	20	HBED	
C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21	1783820953	LVFVGGSBTSLFEM-AJNGGQMLSA-N	423.466	-0.033	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CS(C)(=O)=O)[C@H]2C1	1786644383	HSOWHLLJYZPGSR-KKUMJFAQSA-N	414.528	-0.707	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCn3ccnn3)C[C@@H]21	1786860200	OACWJXMULYLWKM-ULQDDVLXSA-N	417.514	-0.070	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3C(=O)C=CC3=O)[C@H]2C1	1791394863	AIAZPTGFSGDZBK-UGUYLWEFSA-N	420.466	-0.308	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](COC(C)=O)OC(C)=O)C2	1793344495	QKAVFTUDXRBMCC-IHXXTUNLSA-N	424.450	-0.891	30	20	HBED	
COc1cc(C#N)cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@H]2CNC(=O)C2)C3)c1	1798579951	ZNZAIJFGQWVZBW-OAFZBRQQSA-N	412.446	-0.094	30	20	HBED	
CN1Cc2ccccc2C[C@@H]1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800773465	FFJOLOFCYBQCCU-BMQTXXJKSA-N	411.458	-0.279	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCCC[C@H]1c1cc(NC(=O)CN2CC(=O)NC2=O)n[nH]1	1815664351	SPRLNXIBHRIAPQ-JSGCOSHPSA-N	416.438	-0.008	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)CCN1CCOCC1)CC2	1825664205	BKGJCYHBOCKVCU-LBPRGKRZSA-N	406.464	-0.135	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3cn[nH]c3)C2)C1	1831387452	PUMPWBRWCYBGHG-OXJNMPFZSA-N	404.467	-0.163	30	20	HBED	
O=C1NC[C@@H](C(=O)N2CCO[C@]3(COCCN(C(=O)/C=N/N4CCCCC4)C3)C2)O1	1831570636	DETMZTCAHHNWDZ-KIRAHENUSA-N	423.470	-0.977	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCC(N2CCC(NC(=O)CN(C)C)CC2)CC1	1834462159	KPGMSZRBRNUYMX-WAYWQWQTSA-N	405.543	-0.022	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCO[C@]2(COCCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1835102778	YMTIVJYQARPAFD-JOCHJYFZSA-N	422.441	-0.108	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(CN(C(=O)CN4CCOCC4)CCO3)C2)c1	1835396559	WXMZIRSGZKZBLE-HXUWFJFHSA-N	417.466	-0.711	30	20	HBED	
CCC(=O)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/O[C@@H]3CCCCO3)CCO2)C1	1837530914	TZBXWYOMQNXFTF-KRIYTASASA-N	411.455	-0.049	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CNC(=O)c1cc(C)on1)CCO2	1837552289	IKEWZVVGCQKUKS-HXUWFJFHSA-N	418.450	-0.417	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)c4cc(CO)on4)CCO3)C2)CCC1	1838808678	LKACONBPGAAFBL-LJQANCHMSA-N	404.423	-0.069	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)CNC(N)=O)C3)C2)cc1	1838952437	WDJUDPJGKHGWNV-IBGZPJMESA-N	401.423	-0.703	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(O)ccc1O)CCO2	1839449006	OGDTXEZDUUNBRX-IBGZPJMESA-N	404.375	-0.744	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CNC(=O)C3)CCO2)C1	1839871462	IYKVWTGVSLMDRZ-GUYCJALGSA-N	401.410	-0.210	30	20	HBED	
C=CCC(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCN(C(C)=O)CC3)C2)C1	1840173786	RGZUJXAVTHVMNI-HXUWFJFHSA-N	408.499	-0.817	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CCO1	409545080	NZDYLRRYBITDTF-CQSZACIVSA-N	400.482	-0.538	30	20	HBED	
CNS(=O)(=O)c1cccc(NC(=O)[C@H](C)NC(=O)[C@@H](C)n2cnc(C#N)n2)c1	409655128	FPXSISRQEAJKMV-WDEREUQCSA-N	405.440	-0.238	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccc(N3CCCS3(=O)=O)cc2)C1=O	461324561	RKIJQWBFQCBDOT-UHFFFAOYSA-N	420.447	-0.181	30	20	HBED	
N#Cc1c(F)cccc1-n1ccc(NC(=O)C(=O)NC[C@@H]2CC[C@@H](C(N)=O)O2)n1	513288516	DBKBKMYTAMSWIN-HZMBPMFUSA-N	400.370	-0.029	30	20	HBED	
C[C@@H](CNC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1)CN1CCN(C)CC1	556354190	DZMUVUXVNNYHDH-KRWDZBQOSA-N	413.526	-0.398	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CCOC3(CCSCC3)C2)CC1	561910639	BKUVZNFNWPHVOX-INIZCTEOSA-N	424.567	-0.006	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCN(C)Cc2ccc(F)cc2)CC1	584073678	JVNAKFGQWRVTPR-UHFFFAOYSA-N	419.501	-0.180	30	20	HBED	
Cc1cc(NC[C@@H]2CN(C)CCN2C)c(C#N)c(NC[C@H]2CN(C)CCN2C)n1	590580037	ZLSSSBCHADVZBQ-MSOLQXFVSA-N	400.575	0.577	30	20	HBED	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCN(CC(=O)NCCOC)CC2)cc1	600361805	NTOFGYMYPPDFCJ-UHFFFAOYSA-N	424.523	-0.329	30	20	HBED	
CCNC(=O)CN1CCN(C(=O)C[C@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1	742520233	ZDLZRSPOSPZGHR-AWEZNQCLSA-N	421.523	-0.216	30	20	HBED	
Cn1cc(S(=O)(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)c(=O)n(C)c1=O	758642954	SKYMBBDOZFSUJL-GHMZBOCLSA-N	413.456	-0.879	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCCN(C)S(=O)(=O)N(C)C	766351624	DDXCDLZKQAJFKQ-GFCCVEGCSA-N	418.497	-0.494	30	20	HBED	
CN(CC(=O)N1CCC[C@H](C(=O)O)C1)C(=O)C/N=C1/NS(=O)(=O)c2ccccc21	777368420	IZVPMSOEGAUIMR-LBPRGKRZSA-N	422.463	-0.493	30	20	HBED	
CCOC(=O)CN(C)C(=O)COC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	781889075	MQYAYZMYHBQYCK-UHFFFAOYSA-N	411.436	-0.320	30	20	HBED	
COC(=O)N1CCC[C@H](NC(=O)C(=O)N2CCN(c3cccc(C#N)n3)CC2)C1	804012661	VPVBMVGCYQUDBC-HNNXBMFYSA-N	400.439	-0.051	30	20	HBED	
Cc1nc2c(n1CCO)CC[C@@H](NC(=O)C/N=C1/NS(=O)(=O)c3ccccc31)C2	819745116	QVIZXSPHOSPGLS-CYBMUJFWSA-N	417.491	-0.104	30	20	HBED	
CN(C)S(=O)(=O)CCn1c(Cc2ccccn2)nnc1N1CCO[C@@H](C#N)C1	1552891269	LHYXWNURDMMSEW-HNNXBMFYSA-N	405.484	-0.116	30	20	HBED	
N#Cc1c[nH]c(=O)n(CC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c1=O	1652909727	WZDZZGKCHZJDEW-UHFFFAOYSA-N	414.397	-0.670	30	20	HBED	
Cc1cn(CC(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)CC#N)C3)c(=O)nc1O	1783116162	HQZBAAJGGYRPKV-AUUYWEPGSA-N	403.439	-0.315	30	20	HBED	
C[C@@H](S)C(=O)N1CC[C@]2(CN(C(=O)c3n[nH]c4c3CS(=O)(=O)C4)CCO2)C1	1783894890	QCDBLGPCLFHNSZ-QLJPJBMISA-N	414.509	-0.400	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(CCN(C(=O)CSCC(=O)O)C2)C1	1783957114	QLLOUCKUNUODMS-GOSISDBHSA-N	412.512	-0.084	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCc3nc(N)n[nH]3)C[C@@H]21	1784484422	CAXLLBDOCFJCDP-QPSCCSFWSA-N	404.471	-0.663	30	20	HBED	
CN[C@@H](CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)ON=C(C)C)C[C@@H]21)C(=O)O	1786897171	BTCWIUHRVKNWEO-QXKUPLGCSA-N	412.487	-0.170	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccnc1C(N)=O)C2	1793340597	LZLZNGJUTMWHFS-AYDFFVQHSA-N	400.435	-0.578	30	20	HBED	
O=C(CN1C(=O)C=CC1=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#Cc1ccccc1)C2	1801118164	ILPNKJCLZPQIEB-FAQVEIGNSA-N	407.426	-0.447	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@@H](CNC(=O)CNC(=N)N)[C@@H]1c1cccnc1	1807054395	CYKSJXYEEUNFGO-OHLRXGENSA-N	413.482	-0.571	30	20	HBED	
C=CCCc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)CN)C3)C2)c(O)n1	1833698283	CCVFEKZYSYETRS-HXUWFJFHSA-N	404.467	-0.066	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cn(C)nc3OC)CCO2)C1	1833860353	HRHHKKUYQACKHO-QRWLVFNGSA-N	420.466	-0.463	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(=O)N(C)C)CCO2	1835434812	NFXXOLYEFGRKGX-LJQANCHMSA-N	411.455	-0.960	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cccnn3)C2)C1	1835677419	HYCSXNNNPZTJNV-FQEVSTJZSA-N	416.482	-0.172	30	20	HBED	
N#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CNC(=O)c1ccco1)CCO2	1836125556	YNLYXLXNZLADNY-IBGZPJMESA-N	404.423	-0.230	30	20	HBED	
N#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](N)Cc1cscn1)CCO2	1836475088	MDAHTUNONJBZTD-YJBOKZPZSA-N	407.496	-0.227	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3C[C@H](O)CN3)C2)C1	1837309245	DLCJWIADINGWTH-NTLWEQJWSA-N	407.511	-0.066	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)CNC(=N)N)C3)C2)cc1	1838950471	XVNRUHPCGGHFIU-LJQANCHMSA-N	400.439	-0.889	30	20	HBED	
C=CCOCCCC(=O)N1CCCC12CN(C(=O)CN1CCS(=O)(=O)CC1)C2	1841603677	BFWOUZRDIFGRGB-UHFFFAOYSA-N	413.540	-0.097	30	20	HBED	
CCOC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)C(=O)Nc1nn(C(C)(C)C)cc1C#N	427717554	CMIILMMOVATVQP-WDEREUQCSA-N	406.443	0.021	30	20	HBED	
C=CCN(CC(O)CN(CC=C)[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	447297202	UVXFEIVSHBWRNU-HZPDHXFCSA-N	406.570	-0.303	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)Cn1ccc2c(=O)n(C)c(=O)n(C)c21	465270593	QNSQBUWOVUQFOG-ZDUSSCGKSA-N	422.449	-0.562	30	20	HBED	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1	480304258	HMZVPBFHAYMJDX-SMDDNHRTSA-N	408.436	-0.885	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(OCCC(N)=O)cc2)CC1	491150164	SIIROHSSQRBOPD-UHFFFAOYSA-N	417.466	-0.674	30	20	HBED	
CNS(=O)(=O)[C@H]1CCN(C(=O)C(=O)Nc2ccn(-c3cccc(F)c3C#N)n2)C1	542841780	YIVWGIHWJXETRL-NSHDSACASA-N	420.426	-0.028	30	20	HBED	
CCS(=O)(=O)N1CCN(CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)[C@H](C)C1	561902384	QEWZNHPOCUBXDU-CQSZACIVSA-N	424.527	-0.141	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CN2C(=O)NC3(CCC(CC)CC3)C2=O)CC1	728533893	UXXLMDRAHHOUBO-UHFFFAOYSA-N	417.510	-0.229	30	20	HBED	
O=C(NCCN/C(O)=C1\N=CC=CC1=O)NCCS(=O)(=O)NCc1ccccc1	732449598	TVLANNIRTBQOLC-WUKNDPDISA-N	421.479	-0.068	30	20	HBED	
C[C@H](CC(N)=O)NC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1	749750751	LVPQVNVYASTTNN-GINCOOJBSA-N	409.468	-0.182	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2c[nH]c(C(=O)OC)c2)c(=O)n1CCOC	753360700	WDMDAQCDOLKQGO-UHFFFAOYSA-N	418.475	-0.300	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2cnn(-c3ccc(F)cc3)c2)c(=O)n(C)c1=O	771890063	MVGFKJKMKQPZDV-UHFFFAOYSA-N	406.399	-0.279	30	20	HBED	
COc1cccc(C=c2sc(=C(C#N)C#N)n(CCNS(C)(=O)=O)c2=O)c1F	799938804	IGYAQVVMWLZHNP-UHFFFAOYSA-N	422.463	-0.367	30	20	HBED	
N#Cc1ncn(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)n1	803552976	AUBIDIUEYUMVHM-UHFFFAOYSA-N	408.415	-0.260	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cccc(-n2ccnn2)c1	807978786	CUXMWMRMIQXUQX-UHFFFAOYSA-N	403.424	-0.633	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)N1CCN(CC(=O)NC2CCCCC2)CC1)[C@@H]1CCCO1	809306876	WDMIMZFSRWQTBS-MSOLQXFVSA-N	404.511	-0.124	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(C(C)=O)CC2)cc1	811830908	LNHIQVOQNRXLQX-UHFFFAOYSA-N	407.448	-0.554	30	20	HBED	
C/N=C(/NCCN1CCOCC1)NCc1cccc(S(=O)(=O)NCCOC)c1	849101059	WVPRSJAUUFNZKH-UHFFFAOYSA-N	413.544	-0.392	30	20	HBED	
COCCCNC(=O)[C@H](C#N)C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1	916870182	GMNDLPBSJODFDN-OAHLLOKOSA-N	422.463	-0.718	30	20	HBED	
CCOC(=O)CNC(=O)[C@@H]1COCCN1S(=O)(=O)Cc1ccc(F)cc1C#N	1211366493	MWZVAKVIJOMZHU-HNNXBMFYSA-N	413.427	-0.093	30	20	HBED	
C=CCn1c(O)nnc1S(=O)(=O)[C@@H](C)C(=O)N(CC)[C@H]1CCS(=O)(=O)C1	1321911295	SZOQBXZOGRDHPN-QWRGUYRKSA-N	406.486	-0.633	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1CCNC(=O)C1CC1	1741925729	KAGMAAAVHQRRER-BZNIZROVSA-N	413.479	-0.144	30	20	HBED	
Cn1nncc1C(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1779099650	KCNAINZPQGPEOY-BFVXURAPSA-N	406.443	-0.212	30	20	HBED	
CNC(=S)NCCC(=O)N1CCO[C@@]2(CCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1780335387	SEIUOVKECBHAKF-SFHVURJKSA-N	404.496	-0.186	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CCCN3C)C[C@@H]21	1783529293	JYIRRUPVXCPWNV-OXLFWHROSA-N	404.511	-0.081	30	20	HBED	
C=CCC(F)(F)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](O)N3CCOCC3)C[C@@H]21	1790878236	NXXIZHSBOWWJEP-VGWMRTNUSA-N	417.453	-0.172	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CCc2ccccc2[C@@H]1O	1793038680	YRMCMMQJICRSDC-PVHGPHFFSA-N	412.442	-0.040	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(=O)n3[nH]cnc3n1)C2	1793355283	CAKMWRAASFEJSE-JFILPPLUSA-N	416.438	-0.788	30	20	HBED	
Cc1cc(C(=O)NCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C2(C#N)CC2)C3)no1	1797828348	TZWDLANOBRXRGE-YWVIFJGQSA-N	401.423	-0.394	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cn3c(F)cccc3n1)C2	1800779451	FWUICVGQQPUKNM-KSPBDQMDSA-N	400.366	-0.235	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@@]2(COCCN(C(=O)CCN3C(=O)C=CC3=O)C2)C1	1831209586	XUWYOTLVWPRDGF-OAQYLSRUSA-N	415.446	-0.829	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1=NN(C)C(=O)CC1)CCO2	1832381598	ZMGDMZUTYRIUGZ-HXUWFJFHSA-N	404.467	-0.146	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)CC(C)(C)O)CCO2	1835262084	XGGYJLWIOQTFTL-KKHYBRAUSA-N	409.483	-0.538	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)CN4CCCCC4=O)C3)C2)CC1	1835348479	ZAXCSVLZABXHSC-HXUWFJFHSA-N	404.467	-0.241	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc3ncncc3c1)CCO2	1837027166	GYAILWKLHGBEOZ-NRFANRHFSA-N	424.413	-0.212	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3nccn3)C2)C1	1839226052	CFMVWYZDNDPQAL-QAPCUYQASA-N	408.459	-0.465	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCNC(=O)C1)CCO2	1840229321	ZSUWVTXIMOQFDC-DNVCBOLYSA-N	411.524	-0.112	30	20	HBED	
CNC(=O)Cn1cc(NC(=O)C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cn1	448487276	FUEBDYGEUFAZTA-UHFFFAOYSA-N	409.450	-0.216	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(CCC(=O)Nc3cccc(C#N)c3)CC2)CC1	532470343	MQULLLMJXIBSEF-UHFFFAOYSA-N	420.539	-0.003	30	20	HBED	
CN(C)C(=O)CCN1CCN(C(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)CC1	564690422	DIWUTLAYGVORFS-UHFFFAOYSA-N	424.465	-0.300	30	20	HBED	
CN(Cc1ccccc1)C(=O)CNC(=O)C(=O)N(C)CCCc1[nH]nc(N)c1C#N	574863059	DDOBFHAYVQKFRC-UHFFFAOYSA-N	411.466	0.029	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)N[C@@H]2CCN(CCN3CCOCC3)C2)cc1	589422173	DBRYNRZTTSJEMM-QGZVFWFLSA-N	421.523	-0.641	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)/C(=C/c2cccc(OC)c2)n2nnnc2C)CC1	728534099	XHOHZARRTMTKAK-RGEXLXHISA-N	423.477	-0.118	30	20	HBED	
C#CCN1CCN(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)N(C)C)ccc32)CC1	748652370	FEQXQZZMKOEPPP-UHFFFAOYSA-N	406.464	-0.378	30	20	HBED	
COC[C@H](C)NC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1cccc(C#N)c1	769841806	CSBHKTDDHIKNFY-NSHDSACASA-N	412.424	-0.760	30	20	HBED	
COCCN(CCC#N)c1nnc([C@@H]2CCOC2)n1C[C@@]1(O)CCS(=O)(=O)C1	1771112653	UZKTWVAQPCHUGO-PBHICJAKSA-N	413.500	-0.302	30	20	HBED	
Cc1nnc(CCC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)s1	1785326845	PXZPFNHHRMCYIZ-IHRRRGAJSA-N	406.464	-0.153	30	20	HBED	
CC(C)(C#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(=O)n4[nH]cnc4n3)[C@H]2C1	1786973981	PWHAZBSWSNKIHS-OBJOEFQTSA-N	413.438	-0.439	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/N3CCCCC3)[C@H]2C1	1788603864	WPXYVALXIALJEM-UFIJINPBSA-N	407.515	-0.038	30	20	HBED	
CC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1792535070	XVLYPKJNBLRCJC-YVSFHVDLSA-N	407.515	-0.227	30	20	HBED	
C=CCO[C@H](C)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CN1CCS(=O)(=O)CC1)C2	1793579325	KMGJQUKDVBCCPB-WCXIOVBPSA-N	413.540	-0.054	30	20	HBED	
C=CCOCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](O)NC(=O)OCC	1797585072	XTAJQQNTAWQYFO-KPEUIFRASA-N	413.471	-0.377	30	20	HBED	
CC(C)(C)OC(=O)NC[C@@H](O)CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CC#N)C2	1799364686	AKRQXTNHGPPFCZ-LOUJCGABSA-N	410.471	-0.235	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1COc3ccccc3O1)C2	1800773390	AUDDXXMRLGEEJX-UESRRSCYSA-N	400.387	-0.496	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COc1cccnn1	1801344511	DFNCVASCRQXEIV-JLVBRIDZSA-N	416.482	-0.273	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccncc3O)C2)C1	1831397231	WFDXOIHBGMUQSG-MGPUTAFESA-N	403.435	-0.105	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N1CCO[C@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1831604278	MNXDIDBVZHQKBM-HUSHCTIDSA-N	420.466	-0.334	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)c4cccnc4C(N)=O)C3)C2)CC1	1835341098	OUDBISUABGRCFU-FQEVSTJZSA-N	413.434	-0.446	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cccnc4C(N)=O)C3)C2)CC1	1835341100	OUDBISUABGRCFU-HXUWFJFHSA-N	413.434	-0.446	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CN1CCNC1=N)CCO2	1835641485	IIWIAJUJOVEQGB-FQEVSTJZSA-N	405.499	-0.524	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](N)CCC(N)=O)C2)C1	1837305505	CLJRMXDAQPCOBT-WWMYMODYSA-N	422.526	-0.196	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(Cl)ccn1)CCO2	1837867057	BVYLIGZTTGNCGO-SFHVURJKSA-N	407.810	-0.107	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1c(F)cncc1F)CCO2	1838168556	SAQYDLRHUYPBNY-SFHVURJKSA-N	409.345	-0.482	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1839176635	ZMNFEUVQYQEYPQ-IBGZPJMESA-N	408.407	-0.960	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCN3CCOCC3)C2)C1	1840159456	DUNWWSWMQCTEAA-CRAIPNDOSA-N	401.529	-0.517	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)C[C@@](C)(O)CC(=O)O)CCO2)C1	1840181508	BUISJZVIDNAKDA-JCURWCKSSA-N	404.485	-0.623	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)n1cccn1)CCO2	1840438539	FMILSPBDKXQBSK-HLIPFELVSA-N	404.467	-0.061	30	20	HBED	
COC[C@@H](C)NC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	25172622	OQZYLMMPXDXNIF-CQSZACIVSA-N	423.495	-0.275	30	20	HBED	
COC(=O)[C@H]1[C@H](C(=O)OC)[C@H]2CC[C@H]1N2C(=O)C(=O)Nc1ccn(CCC#N)n1	442317833	RPDRUXPCOCKWAA-HBJVGIJOSA-N	403.395	-0.313	30	20	HBED	
CS(=O)(=O)N1CCN(CC(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1	490277930	JPKQQRUXSDONBU-KRWDZBQOSA-N	419.507	-0.647	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@@H](C)CN3CCCC3=O)CC2)c1C#N	565295721	LYQKTBWUELANQQ-ZDUSSCGKSA-N	401.471	-0.624	30	20	HBED	
O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCCN/C(O)=C1\N=CC=CC1=O	731863008	OHLIVMSZULAUAA-ISLYRVAYSA-N	415.362	-0.037	30	20	HBED	
CCS(=O)(=O)N1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)[C@H](C)C1	805361728	ZYHJCNQSGSVHEV-GFCCVEGCSA-N	414.509	-0.393	30	20	HBED	
N#Cc1cccnc1N1CCN(C(=O)C(=O)NC[C@H]2COC3(CCOCC3)O2)CC1	806709073	UQJPBABPZGOZAX-INIZCTEOSA-N	415.450	-0.360	30	20	HBED	
CCCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cnn(C)c2)c1=O	839286505	SGBNKOXQUKQXTM-UHFFFAOYSA-N	401.492	-0.195	30	20	HBED	
COC(=O)C1(NCC(=O)N2CCN([C@H](C#N)C(C)C)CC2)CCS(=O)(=O)CC1	1321372751	PVQOQPDOSNWPSH-OAHLLOKOSA-N	414.528	-0.611	30	20	HBED	
N#CC1CCN(c2nnc(CN3CCCC3=O)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1	1505321403	PRTWJOHOEPOSMW-SFHVURJKSA-N	422.511	-0.310	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2CCC(=O)N2CCOCC2)CCO1	1750386575	MWNZDWROSCKYAN-ZIAGYGMSSA-N	403.443	-0.793	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CC[C@@]2(C1)CN(C(=O)Cn1cnnn1)CCO2	1779104610	NASPIURBKFUDRF-NBHSTLGCSA-N	407.431	-0.968	30	20	HBED	
O=C1NC(=O)[C@@H](CC(=O)N2CCO[C@@]3(CCN(C(=O)C/N=C/c4ccco4)C3)C2)N1	1779134838	NCYQJZYPHNULHR-ZRBPBVHHSA-N	417.422	-0.874	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](O)[C@H](C(=O)N2CC[C@]3(CN(C(=O)CC#N)CCO3)C2)C1	1781111174	CDIJJPVOYUBGRO-SIFCLUCFSA-N	422.482	-0.042	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@H]1ON=C(c3ccccc3)O1)CCO2	1783565279	QKHMRUUWNZCQTR-UXHICEINSA-N	413.386	-0.361	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CC(=O)NC3=O)[C@H]2C1	1785027624	NDLXHFQOUPKNOX-WFGGJUAMSA-N	412.512	-0.528	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1ccc(C)n1)C2	1792484553	OLRZBAGRUIYGCU-DFVPARBNSA-N	401.467	-0.360	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1CC1	1793261448	MIYBKNZBNZOGCM-YALNPMBYSA-N	407.467	-0.168	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc[n+]([O-])c1	1794248975	IVRNZTJDMVLSND-BJWYYQGGSA-N	401.467	-0.195	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1O)C2	1800452352	GMKXCPWVWAGHBP-WXQHOCMDSA-N	421.494	-0.173	30	20	HBED	
CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1801964089	IHKBKFNJJWGJDR-UMPJEAMMSA-N	423.466	-0.033	30	20	HBED	
N#CCC(=O)NC[C@@H]1CCN(C(=O)c2cc(=O)n3[nH]nnc3n2)[C@H]1c1cccnc1	1806279776	ALPILXBSKZFEMR-LRDDRELGSA-N	407.394	-0.559	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCCN(C)C3)C2)C1	1831397656	VDUIFFFWKHJKON-LQWHRVPQSA-N	407.511	-0.177	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(O)ncn3)CCO2)C1	1831737358	ZICAYTPSPLTCJZ-MGPUTAFESA-N	420.466	-0.175	30	20	HBED	
CC(C)c1nc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)co1	1833348132	JTAMZLJQOXRDII-LJQANCHMSA-N	405.407	-0.044	30	20	HBED	
Cc1nc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C4(C#N)CC4)C3)C2)c(=O)[nH]c1C	1833386432	ARCTWOAROAZJLD-FQEVSTJZSA-N	415.450	-0.239	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cncn3)C2)C1	1835674268	HXLYIYBPGLIKOD-LJQANCHMSA-N	419.486	-0.984	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCOC[C@@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837566876	QVDFEZTVMCYDBD-RBYVANAVSA-N	406.439	-0.711	30	20	HBED	
C[C@@H](Cn1cncn1)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1837640362	LZZWLLOEDLFIPO-HNAYVOBHSA-N	404.471	-0.080	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)ON=C(C)C)C2)C1	1839880725	ZCKOCWXBLOFXEP-CLCXKQKWSA-N	412.487	-0.232	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1840178860	UQVSHCGYZDRDHE-IEBWSBKVSA-N	409.439	-0.638	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)Cn1cccc([N+](=O)[O-])c1=O	1847806020	ZTRGWDMOTFJLLT-KKUMJFAQSA-N	402.407	-0.003	30	20	HBED	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)c1	25208607	MEPDQYVVBLHGRV-UHFFFAOYSA-N	416.525	-0.285	30	20	HBED	
C[C@@H](C#N)CN(C)S(=O)(=O)N1CCC(C(=O)NCCCN2CCOCC2)CC1	409561872	NVYRZFLGXWFJKR-INIZCTEOSA-N	415.560	-0.127	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)nn1CCC#N	504507086	GMBIDYVWJPWCES-UHFFFAOYSA-N	417.470	-0.953	30	20	HBED	
C[C@@H]([C@@H](C)NC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1)N1CCOCC1	557706419	GHVQBQLAFIVKRR-CVEARBPZSA-N	400.483	-0.173	30	20	HBED	
CCS(=O)(=O)N1CCC(NC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	562161630	XHUFNIPRYDFNOH-UHFFFAOYSA-N	414.509	-0.233	30	20	HBED	
CN(C(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C1CCN(S(C)(=O)=O)CC1	565688859	BHIYXSQISUTURL-UHFFFAOYSA-N	414.509	-0.281	30	20	HBED	
CS(=O)(=O)N[C@@H]1CCC[C@H]1CNC(=O)CNS(=O)(=O)c1cccc(C#N)c1	574947640	MIKQHPJJABMWBX-DZGCQCFKSA-N	414.509	-0.329	30	20	HBED	
C[C@@]1(C[C@H]2CCCN2C(=O)CNS(=O)(=O)c2cccc(C#N)c2)NC(=O)NC1=O	574948549	GQKGFYUJRXGBGH-ACJLOTCBSA-N	419.463	-0.184	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CCN(c3ccccn3)C2)CC1	673302653	RTDRVOYSJRRFNW-INIZCTEOSA-N	400.483	-0.777	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)OCC(=O)NCC#N)cc2)CC1	731236081	RAIQWDCYYOTDHF-UHFFFAOYSA-N	408.436	-0.664	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@H](C)N2C(=O)NC3(CCCC3)C2=O)CC1	733148870	LJZUDMNYXWQGJF-HNNXBMFYSA-N	403.483	-0.477	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cnn(CCOC)c2)c(=O)n1CCOC	743725124	FBISAJFEWKPPGF-UHFFFAOYSA-N	417.491	-0.796	30	20	HBED	
C#CCNC(=O)[C@@H](C)N1CC(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1	746493236	QZTDOCAPHYAEOM-CQSZACIVSA-N	414.528	-0.309	30	20	HBED	
C[C@H](CC(=O)N1CCC(OCC(N)=O)CC1)/N=C1/NS(=O)(=O)c2ccccc21	1252301911	VINSJLWVXYWLQZ-GFCCVEGCSA-N	408.480	-0.003	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCO[C@H](C#N)C2)n1CCN1CCCS1(=O)=O	1723622577	UNHYJLYAYSKYNR-CYBMUJFWSA-N	411.488	-0.819	30	20	HBED	
CCO[C@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2C[C@@]2(O)CCN(C)C2)CCOC1	1746737345	ZFYAOMVJSNZEQE-KFKAGJAMSA-N	406.487	-0.274	30	20	HBED	
Cc1cc(C)n2ncc(C(=O)N3CC[C@@]4(CN(C(=O)C#CC(=O)O)CCO4)C3)c2n1	1777779342	FAPOIBGSBZFWHB-HXUWFJFHSA-N	411.418	-0.122	30	20	HBED	
COC(=O)C12CC(C(=O)NC[C@@]34CCCO[C@@H]3CCN(C(=O)C#CC(=O)O)C4)(C1)C2	1781962122	BZXKKVHZEIIVMU-VMVSDCNISA-N	418.446	-0.068	30	20	HBED	
C#CCCCCC(=O)N1CC[C@]2(C1)CN(C(=O)c1cc(=O)n3[nH]nnc3n1)CCO2	1784199372	CQTSSIZYCWVUEM-IBGZPJMESA-N	413.438	-0.550	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCN3CCN(C)CC3)C[C@@H]21	1784479536	DVBUBRFMVQPDDI-MUGJNUQGSA-N	420.554	-0.358	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3C(=O)C=CC3=O)C[C@@H]21	1788576640	XSLBQWZKDWXNFI-VGWMRTNUSA-N	419.478	-0.536	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc[n+]([O-])c1)C2	1795598181	FKZSMKUNDQULLY-BJWYYQGGSA-N	401.467	-0.195	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(CO)on1)C2	1795599588	YWKRGFBISSFDJP-YWVIFJGQSA-N	405.455	-0.348	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)[C@@H](O)N1CCOCC1)C2	1800108126	MELVUENUZDODOY-UIVXKWKOSA-N	409.483	-0.215	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1CCN(C(=O)Cn2cnnn2)[C@H]1c1cccnc1	1802482611	MIDNLXSFRHIPLW-MARJLNQVSA-N	424.465	-0.368	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)NC[C@H]1CCN(C(=O)C(O)O)[C@H]1c1cccnc1	1810358858	UONONZBIZRXSTP-BLZKGAIWSA-N	406.439	-0.073	30	20	HBED	
Nc1n[nH]c(CCC(=O)Nc2nc3c(s2)C[C@H](NC(=O)C#CC(=O)O)CC3)n1	1819561044	BIIMCCSEMWRCBA-MRVPVSSYSA-N	403.424	-0.524	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCO[C@]2(COCCN(C(=O)Cn3cnnn3)C2)C1	1835099093	YVUWAJWOIQYWGK-HXUWFJFHSA-N	410.434	-0.819	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1sc3nccnc3c1N)CCO2	1835881061	OMTWEHRLIJMZKT-GOSISDBHSA-N	401.448	-0.023	30	20	HBED	
COc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c(O)c1	1838890230	LIWCZVWPPDXOBR-HXUWFJFHSA-N	418.402	-0.441	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)NC=O)C2)C1	1839175431	IYTVTDHOSHONSI-KXBFYZLASA-N	411.455	-0.913	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C(O)O)C3)C2)c(Cl)c1	1839423048	WLGDZXBWYJTXHA-GOSISDBHSA-N	409.826	-0.408	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)COc3cccnn3)CCO2)C1	1840408361	TYCDZLZCLZJAHW-OXJNMPFZSA-N	418.450	-0.650	30	20	HBED	
C[C@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1)n1cnnn1	1840480212	KOFVWXLAOGBTFQ-KDOFPFPSSA-N	403.443	-0.616	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)[C@H]2CC(=O)N(C)[C@@H]2c2cnn(C)c2C)CC1	431193522	OPEKFVUAKNBVCB-KXBFYZLASA-N	402.499	-0.306	30	20	HBED	
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)Nc1cnn(CC(=O)N2CCOCC2)c1	437044537	XIILIYXYKUVWOW-YOEHRIQHSA-N	405.455	-0.222	30	20	HBED	
COc1cc(C#N)ccc1S(=O)(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	444038251	HWZJYLUDEHHDOS-KBPBESRZSA-N	415.493	-0.657	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@@H]3CC[C@H](C(N)=O)O3)CC2)cc1	470186270	AGRZJRVCORIIOL-GOEBONIOSA-N	421.479	-0.393	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC[C@H]1CS(N)(=O)=O	482170295	MIZXFGKDVYUVCJ-YPMHNXCESA-N	400.482	-0.495	30	20	HBED	
CCOC(=O)c1cnn(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1C#N	499471913	VHHJJVHQBLTFMN-UHFFFAOYSA-N	405.436	-0.062	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2cc(C#N)cs2)c(=O)n1CC(N)=O	530893631	BWPUNBHPHAZCHX-UHFFFAOYSA-N	401.473	-0.644	30	20	HBED	
N#Cc1cc([N+](=O)[O-])c(N2CC[C@H](CO)[C@H](O)C2)cc1N1CC[C@@H](CO)[C@@H](O)C1	570094681	GXCXKYBPVKYZJE-YRQNITAISA-N	406.439	-0.175	30	20	HBED	
CC(C)NS(=O)(=O)CCNC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	604497543	FUOUCGBKQLFXHB-UHFFFAOYSA-N	402.498	-0.377	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@@H](C)C(=O)N2CCC[C@H](C(=O)OCC)C2)CC1	761033715	ZJZTVPSEZCBOBO-HOTGVXAUSA-N	414.528	-0.738	30	20	HBED	
N#Cc1ccc([C@@H](O)CN2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)cc1	763492024	LCTLRPLODZPLJK-IRXDYDNUSA-N	413.521	-0.274	30	20	HBED	
CCS(=O)(=O)CCOc1ccc(S(=O)(=O)NCCn2cnc(C#N)n2)cc1	796144042	QVIGDKGUTMSDBL-UHFFFAOYSA-N	413.481	-0.058	30	20	HBED	
CC(C)C(=O)C(C#N)=c1sc(=Cc2cnn(CC(F)F)c2)c(=O)n1CC(N)=O	814250264	KJQOOYDEQDMUEO-UHFFFAOYSA-N	409.418	-0.415	30	20	HBED	
COCCNC(=O)[C@H](C#N)C(=O)CN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O	916889768	BRXWPUDZFSKYOP-AUUYWEPGSA-N	402.407	-0.066	30	20	HBED	
Cc1cc(C)nc(-n2[nH]c(C(=O)N3CCN(C4CC4)[C@@H](C#N)C3)c(CCO)c2=O)n1	1454756351	GFRGKJQFJNMQAQ-HNNXBMFYSA-N	411.466	-0.080	30	20	HBED	
C[C@@H]1CCC[C@@H](NC(=O)CN2CCN(C(=O)Cn3cc(C#N)c(O)nc3=O)CC2)C1	1585762954	VPLKEQOWCDKKQF-GDBMZVCRSA-N	416.482	-0.340	30	20	HBED	
CNC(=O)[C@@H]1CN(c2nnc(-c3cccc(C#N)c3)n2C[C@@]2(O)CCOC2)CCO1	1748210049	HKFAUGZCHGVDQK-JXFKEZNVSA-N	412.450	-0.081	30	20	HBED	
CS(=O)(=O)N1CCC(C(=O)N2CC[C@@]3(CN(C(=O)C#CC4CC4)CCO3)C2)CC1	1778114980	PLTZOTOLPPUWBW-HXUWFJFHSA-N	423.535	-0.099	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](C)Cn3cncn3)C2)C1	1779213245	FHXDNSLRDAANAX-UMZBGCALSA-N	416.482	-0.398	30	20	HBED	
COc1ccc(CC(=O)N2CC[C@]3(CN(C(=O)COCCO)CCO3)C2)c(C#N)c1	1781174096	MMBUSTDJEFYUQV-OAQYLSRUSA-N	417.462	-0.052	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@@]2(CN(C(=O)CN(CCO)CCO)CCO2)C1	1783198954	FPONWAGODCOUTK-QGZVFWFLSA-N	405.442	-0.686	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(CCN(C(=O)CN(CCO)CCO)C2)C1)C(F)(F)F	1783261272	BLWWQOMZQZXCER-INIZCTEOSA-N	409.405	-0.779	30	20	HBED	
C#CCCC(=O)N1CC[C@]2(C1)CN(C(=O)C1CCN(S(C)(=O)=O)CC1)CCO2	1785426361	WDKBMJKGCCFVNM-IBGZPJMESA-N	411.524	-0.099	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)[C@@H](O)N4CCOCC4)C[C@@H]32)c1	1789344545	BRHJPMFECOHJIL-RIVXBTQJSA-N	417.466	-0.870	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cn3ncccc3n1)C2	1792489372	RNAZDGWNOIGJFW-XTLOUAGDSA-N	424.461	-0.209	30	20	HBED	
N#Cc1cccc(CCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C2=NNC(=O)C2)C3)c1	1792832131	QJTGXANDIVYORF-CWPLJXCYSA-N	409.446	-0.044	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccc2c1OCCO2	1796963796	SMGWVVODVCFSQT-IVWMJMPLSA-N	400.387	-0.251	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnncc1C(=O)O	1798099488	IFBOAZBLKSXWFP-VZAMPYOESA-N	418.450	-0.049	30	20	HBED	
CN(CC(=O)NC[C@@H]1CCN(C(=O)C2(C#N)CC2)[C@@H]1c1cccnc1)C(=O)C(=O)O	1812389895	NLBOUBRDZBYOOE-GOEBONIOSA-N	413.434	-0.066	30	20	HBED	
O=C(O)C#CC(=O)Nc1cc([C@H]2CCCCN2C(=O)C[C@H]2NC(=O)NC2=O)[nH]n1	1822198027	ZUZFKIMVDNNYNV-GHMZBOCLSA-N	402.367	-0.912	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](O)C(C)C)C2)C1	1829762973	VHXWMFXWLVDDNH-YZKSSJSGSA-N	409.483	-0.682	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3C[C@@H](O)C3)C2)C1	1829770507	VAXSWGYYWAEDBU-URQYSZRRSA-N	407.467	-0.928	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C3CCN(C)CC3)C2)C1	1831387677	JEKJOZPUHXYZRM-DYESRHJHSA-N	407.511	-0.177	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](CC)NC(N)=O)C2)C1	1831424976	PVKAXMLNRLFOPX-CLCXKQKWSA-N	412.487	-0.519	30	20	HBED	
O=C(C#CC1CC1)NC1CCN(C2CCN(C(=O)[C@H](O)N3CCOCC3)CC2)CC1	1833428252	ZYHGJCKVHZKFMP-QFIPXVFZSA-N	418.538	-0.378	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(C(=O)O)ncn1)CCO2	1833502622	PXAILFKHYPISHK-IBGZPJMESA-N	402.407	-0.342	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(=O)Nc1cccnc1)CCO2	1837632914	CMDFQOXKMIFDRM-HXUWFJFHSA-N	400.435	-0.110	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)ccc3F)C2)C1	1839164754	VKLOTQNYUZQNLB-JLTOFOAXSA-N	418.425	-0.098	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@]3(CN(C(=O)COCCO)CCO3)C2)c1	1839194587	PBBYFWBYFZIIRJ-FQEVSTJZSA-N	403.435	-0.363	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CNC(=O)C3)CCO2)C1	1839873409	WCALNOMQWNPKDW-ZRGWGRIASA-N	410.471	-0.620	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)NC(C)=O)CCO2	1839873816	JNTPBFKRWNWACQ-OXQOHEQNSA-N	411.499	-0.050	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)C3CCC(CO)CC3)C2)C1	1840040879	CHKZPJGYVDOKOC-ALLBUHFWSA-N	408.451	-0.671	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CSc3nc[nH]n3)C2)C1	1840166064	SZRXVOPBEFFLFQ-IAQYHMDHSA-N	401.514	-0.329	30	20	HBED	
C=CCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](COC(C)=O)OC(C)=O)C2)C1	1840173655	KXKQZKPDTWLEIB-VQIMIIECSA-N	412.439	-0.486	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C#Cc3ccccc3)C2)C1)n1cnnn1	1840475797	LOIGRKDGBDZWJZ-UWJYYQICSA-N	424.461	-0.258	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840814236	WCTROVBSNMJSSH-LIRRHRJNSA-N	424.454	-0.799	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCCC12CN(C(=O)c1n[nH]c3c1CS(=O)(=O)C3)C2	1841599671	GWIXZUSTTVOZTN-GFCCVEGCSA-N	406.464	-0.307	30	20	HBED	
COC(=O)[C@@H](O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	438203718	TUHFNSPQLHTRPQ-LRDDRELGSA-N	409.464	-0.002	30	20	HBED	
CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)CC1	460615526	UGIVMLLCYUPUOD-UHFFFAOYSA-N	410.438	-0.642	30	20	HBED	
CN(C)C(=O)CCN1CCN(C(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)CC1	460724851	JESCZJDUNZGVRS-UHFFFAOYSA-N	424.465	-0.300	30	20	HBED	
CCN(CCCNC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1)S(C)(=O)=O	556651612	JNBYRLQSARNLNP-UHFFFAOYSA-N	422.511	-0.610	30	20	HBED	
C[C@H](NC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1)[C@H](C)N1CCOCC1	557706420	GHVQBQLAFIVKRR-HOTGVXAUSA-N	400.483	-0.173	30	20	HBED	
CNC(=O)[C@H]1CN(C(=O)C(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)CCO1	564067126	MJZVNSUYWOIPIF-HZPDHXFCSA-N	413.434	-0.857	30	20	HBED	
CNS(=O)(=O)[C@H]1CCCN(C(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)C1	564453357	GXDSNUGXYGBRRQ-LBPRGKRZSA-N	417.451	-0.382	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2cccc(OC)n2)c(=O)n1C1CCN(C)CC1	568580254	YJQJKUOVVHURBS-UHFFFAOYSA-N	413.503	-0.171	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N(C)CC(=O)N1CCN(C)CC1	610833729	LBWQDKIVSMDACZ-AWEZNQCLSA-N	407.496	-0.543	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)NCC=C)cc2)CC1	728536203	OMZJIHIHSBDCQT-UHFFFAOYSA-N	404.492	-0.342	30	20	HBED	
N#C[C@@H]1CN(C(=O)Cn2c(=O)oc3cc(S(N)(=O)=O)ccc32)CCN1C1CC1	732664163	LLAFKWNHIRZVQN-GFCCVEGCSA-N	405.436	-0.559	30	20	HBED	
Cc1cc(NC(=O)CN2CCN(C(=O)C(=O)Nc3cnn(CC#N)c3)CC2)no1	746366969	ZHMJYOHMGZGUAQ-UHFFFAOYSA-N	400.399	-0.576	30	20	HBED	
CC(CN1C(=O)CCC1=O)=NNc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1	754914222	RAZXOVJBXZCULM-UHFFFAOYSA-N	408.484	-0.046	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NC(C)C)sc(=Cc2ccnn2CCCOC)c1=O	802724114	VXCYHPMQDBYPBX-UHFFFAOYSA-N	413.503	-0.196	30	20	HBED	
C=C(Cl)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)CC1	1593884666	JCEWQVZEILKINH-LBPRGKRZSA-N	418.907	-0.310	30	20	HBED	
Cc1cn(CC(=O)N2CC[C@]3(C2)CN(C(=O)C(C)(C)C#N)CCO3)c(=O)nc1O	1785351061	GLWXSFQCVGFGDT-IBGZPJMESA-N	403.439	-0.363	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)N1C[C@@H]3C[C@H]3C1)C2	1792490045	IYHYJWWSJWYAEL-NWABUSODSA-N	416.522	-0.225	30	20	HBED	
C=CCC(F)(F)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](O)N1CCOCC1	1797808155	JSFCXIMXWNBBOU-HLPPOEQASA-N	403.426	-0.562	30	20	HBED	
C[C@H](C(=O)Nc1nc2c(s1)C[C@H](NC(=O)C#CC(=O)O)CC2)N1CCN(C)CC1	1822697551	RKGJEMXZFSBCEN-CHWSQXEVSA-N	419.507	-0.221	30	20	HBED	
C#CC(=O)N1CCN(C(=O)OCc2ccccc2)[C@]2(CCN(C(=O)C(O)O)C2)C1	1829261450	RXEGRQKDOLGSKO-HXUWFJFHSA-N	401.419	-0.618	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cccnc1Cl)CCO2	1829500759	GQGBNAZONAMYIC-GOSISDBHSA-N	407.810	-0.107	30	20	HBED	
CC[C@@H](NC(C)=O)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1829859432	FSXWYEBEPZACDZ-UZLBHIALSA-N	417.466	-0.129	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830058136	PXWWNWLKLUOBCR-KUHUBIRLSA-N	409.487	-0.300	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@](C)(O)C(F)(F)F)C2)C1	1831387929	UCJVIRDODSJIGJ-XOKHGSTOSA-N	422.400	-0.206	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1831433210	SIUOKLXQXDWQIT-LIRRHRJNSA-N	406.439	-0.569	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@]3(CN(C(=O)C[C@H]4NC(=O)NC4=O)CCO3)C2)C1	1832684691	SULCTEPTZRMGRI-KUHUBIRLSA-N	406.439	-0.993	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cn(C)nc3OC)CCO2)C1	1833860352	HRHHKKUYQACKHO-MGPUTAFESA-N	420.466	-0.463	30	20	HBED	
O=C(Nc1cccnc1)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1837627275	PUKBWYVCLVIJTI-OAQYLSRUSA-N	412.446	-0.110	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc[n+]([O-])cc3)CCO2)C1	1838336378	DUFCCXAHOAFVKK-UTKZUKDTSA-N	419.478	-0.037	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)c4cc(O)no4)C3)C2)c1	1838737870	BWSPRDBZOYNYIM-GOSISDBHSA-N	401.379	-0.036	30	20	HBED	
CC(C)c1nc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)co1	1840041013	KXDMNJLQHCRTAL-IBGZPJMESA-N	405.407	-0.044	30	20	HBED	
COc1cc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)ccc1F	1840044958	JYUKBNPBPUTZRX-FQEVSTJZSA-N	420.393	-0.008	30	20	HBED	
N#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CNC(=O)C(F)(F)F)CCO2	1840202379	RNBAVILLUAJFKF-OAHLLOKOSA-N	406.361	-0.575	30	20	HBED	
C[C@H](NS(C)(=O)=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	47827699	HMMXUKOLTAQYGA-LBPRGKRZSA-N	400.482	-0.671	30	20	HBED	
C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)C1	301107804	VCBNHHHINRLUNE-HUUCEWRRSA-N	402.499	-0.418	30	20	HBED	
C=CCn1c(-c2cnn(C)c2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1	508473129	NGTQICOWVIEAJQ-UHFFFAOYSA-N	414.470	-0.628	30	20	HBED	
N#C[C@H]1CN(C(=O)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CCO1	520700644	YRUHLFRISUPZPX-AWEZNQCLSA-N	408.436	-0.603	30	20	HBED	
COC(=O)CCN1CC[C@H](NC(=O)N2CCN(c3cccc(C#N)n3)CC2)C1=O	544853931	HQMOCYPBDZJMGF-HNNXBMFYSA-N	400.439	-0.051	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)N2CCS(=O)(=O)C[C@H]2c2cnn(CC)c2)CC1	553329317	DSLLYAIQFPYRAL-KRWDZBQOSA-N	423.539	-0.032	30	20	HBED	
Cc1nc2n(n1)C[C@@H](NC(=O)C(=O)N1CCN(c3c(C#N)c(C)nn3C)CC1)CC2	557502025	PMXGTHXJIOURJV-AWEZNQCLSA-N	411.470	-0.720	30	20	HBED	
NS(=O)(=O)c1ccc2c(c1)N(C(=O)C/N=C1/NS(=O)(=O)c3ccccc31)CC2	736100185	MBHHFYJULWQVMD-UHFFFAOYSA-N	420.472	-0.038	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN2C(=O)N(CC)C(=O)[C@@H]2C1)c1cc[nH]n1	772343267	ONFMSXXZOYTHCP-LBPRGKRZSA-N	406.399	-0.812	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NCc1ccc(C(=O)N2CCN(C)CC2)cc1)[C@H]1CCCO1	787184186	MOYHTQGFNHZGCA-RBUKOAKNSA-N	412.490	-0.013	30	20	HBED	
Cn1c(=O)c2ccc(C(=O)N3CCN(c4ccc(C#N)nc4)CC3)nc2n(C)c1=O	791179373	UKDIJIBBLOQSTO-UHFFFAOYSA-N	405.418	-0.139	30	20	HBED	
C#CCN=c1nc(N(C)CCN2CCCC2=O)[nH]c(N(C)CCN2CCCC2=O)n1	804451550	OASNCNQWUNIJTN-UHFFFAOYSA-N	414.514	-0.544	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC(C(=O)NCc3cccnc3)CC2)C1=O	1115991201	JTQGWAGGNKAUNZ-UHFFFAOYSA-N	413.434	-0.087	30	20	HBED	
N#Cc1ccc(Cl)cc1NC(=O)CN1CCN([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1	1116426679	MDPSXKOTVIQIEP-CVEARBPZSA-N	412.899	-0.074	30	20	HBED	
CS(=O)(=O)N=S1(=O)CCN(CCS(=O)(=O)c2ccc(C#N)cn2)CC1	1170594902	YVQMESPNBLTRRA-UHFFFAOYSA-N	406.511	-0.530	30	20	HBED	
C=CCN(C(=O)c1ccc(S(=O)(=O)CC(N)=O)cc1)[C@@H]1CCS(=O)(=O)C1	1318860422	WKNZZTUWFFTGSA-CYBMUJFWSA-N	400.478	-0.239	30	20	HBED	
CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	1672352845	KIBYFAZASOUYGH-HRCADAONSA-N	406.464	-0.230	30	20	HBED	
Nc1n[nH]c(CCC(=O)N2CCO[C@@]3(CCN(C(=O)/C=N/N4CCCCC4)C3)C2)n1	1779020037	WLDMIVVLSARJSR-MRUVXERFSA-N	418.502	-0.379	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](O)N3CCOCC3)C2)C1	1779086048	CILIXMRGSGIEIH-UYAOXDASSA-N	411.499	-0.550	30	20	HBED	
C=CCSCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@H]3NC(=O)NC3=O)[C@H]2C1	1785151541	IMDRMLROVWXZMC-FQUUOJAGSA-N	410.496	-0.517	30	20	HBED	
O=C(CN1C(=O)CNC1=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/O[C@H]1CCCCO1	1798493032	TVRCIHHCXNNVPM-GHBAFRPFSA-N	421.454	-0.295	30	20	HBED	
CNC(=S)NCCC(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812880387	JUVRCCREWGCZQN-KDOFPFPSSA-N	417.491	-0.341	30	20	HBED	
C#CCCC(=O)NC[C@@H]1CCN(C(=O)CN(CCO)CCO)[C@H]1c1cccnc1	1814110125	ODSHNYLVHPLQEU-RXVVDRJESA-N	402.495	-0.213	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3CCN(C)CC3)C2)C1	1831387685	JEKJOZPUHXYZRM-UWJYYQICSA-N	407.511	-0.177	30	20	HBED	
C[C@@H](CS(C)(=O)=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCC#N)C2)C1	1831456442	LCBDSVQZWJAMFD-WMLDXEAASA-N	401.485	-0.573	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnn(C)c3C)CCO2)C1	1834420524	MOARRGJMDFKPEO-OXQOHEQNSA-N	404.467	-0.163	30	20	HBED	
NC[C@H](N)C(=O)N1CCC(N2CCC(NC(=O)C#CC3(O)CCCCC3)CC2)CC1	1835751302	KZHVSSVSOUMCQC-IBGZPJMESA-N	419.570	-0.457	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cccn3)C2)C1	1837396533	FOBQNXSFORPSLX-UZLBHIALSA-N	406.483	-0.087	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc[n+]([O-])cc3)CCO2)C1	1838332007	ZLCGNZOJXYBZOI-OXQOHEQNSA-N	403.435	-0.572	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cncc3cnccc13)CCO2	1838466870	WLPFQGZTJDPQSY-NRFANRHFSA-N	424.413	-0.212	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H]4CCC(=O)N4)C3)C2)c1	1838734942	QDYLXFPEKFMQOU-IFXJQAMLSA-N	401.423	-0.765	30	20	HBED	
CO[C@@H](C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)c1ccccc1	1840041408	LFBCRDVIXJXRPX-TZIWHRDSSA-N	416.430	-0.082	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C(=O)O)ncn3)C2)C1	1840158305	JXGKSBRRTPBBFV-APPDUMDISA-N	410.452	-0.437	30	20	HBED	
COc1ccc(CC(=O)N2CC3(CCCN3C(=O)CC[C@H](N)C(N)=O)C2)c(C#N)c1	1842946358	CFVUGDBATWGUIJ-KRWDZBQOSA-N	413.478	-0.094	30	20	HBED	
O=C([C@H](O)N1CCOCC1)N1CC2(CCCN2C(=O)/C=N/O[C@H]2CCCCO2)C1	1844301264	BRKDHAQVAQEPRU-YFGIWCPESA-N	410.471	-0.631	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](CCO)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)C#CC(=O)O	1847644301	SPCZWQOYLGSSRL-IHRRRGAJSA-N	409.439	-0.448	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC(C(=O)NCCCO)CC1	427371575	AFSRBADJNIRHBW-CQSZACIVSA-N	422.507	-0.038	30	20	HBED	
N#CC1(CS(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)CC1	463341856	ZKXSWUSSGSEIQX-UHFFFAOYSA-N	402.454	-0.682	30	20	HBED	
C[C@@H](C(=O)NC1(C#N)CCC1)N1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1	469212322	XKYNODUXFQACJW-OAGGEKHMSA-N	413.544	-0.091	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@]3(C#N)CCOC3)c2)CC1	478628793	ADMUQUHQONBPLY-GOSISDBHSA-N	406.464	-0.048	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NC[C@]2(N3CCOCC3)CCSC2)C1=O	480003235	WNSPRXWKEIXLLU-HNAYVOBHSA-N	410.540	-0.444	30	20	HBED	
CCNC(=O)CN1CCCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	480302644	VGDBWLOGVCTBLK-OAHLLOKOSA-N	421.523	-0.105	30	20	HBED	
CC(C)(C#N)CNC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	510703747	VZQPOTZZDSUXNH-UHFFFAOYSA-N	407.452	-0.588	30	20	HBED	
COC(=O)CNC(=O)CNC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	514592947	KZNXECDDOSSXBO-UHFFFAOYSA-N	422.463	-0.636	30	20	HBED	
CCNS(=O)(=O)[C@H]1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1	518953440	SMVNEHPUTNHXGY-AWEZNQCLSA-N	400.482	-0.623	30	20	HBED	
CC(C)(C)n1cc(C#N)c(NC(=O)C(=O)N2CCN(CC(=O)NC3CC3)CC2)n1	536922713	XMSDSNFHFFRRGA-UHFFFAOYSA-N	401.471	-0.129	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCCCN3CCCCC3=O)CC2)c1C#N	561366955	AAEKVTOTKRCHGO-UHFFFAOYSA-N	415.498	-0.232	30	20	HBED	
CCS(=O)(=O)NCCS(=O)(=O)N1CCN(c2snc(C)c2C#N)CC1	579044136	SMXSYPLTDVNROR-UHFFFAOYSA-N	407.543	-0.286	30	20	HBED	
N#Cc1cncn(CC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1=O	582209986	QNAQAFPKAJOVDF-UHFFFAOYSA-N	405.411	-0.213	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccccc2C(=O)NCCC(N)=O)C1=O	731189002	YIBKWYAQPQBHFL-UHFFFAOYSA-N	401.379	-0.793	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)CC1	733148607	DSCUTVWIAXMGNJ-UHFFFAOYSA-N	415.450	-0.002	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NN2C(=O)N[C@@](CC)(c3ccccc3)C2=O)C1=O	749197333	CJILHJYZWTYKGU-IBGZPJMESA-N	413.390	-0.148	30	20	HBED	
CS(=O)(=O)[C@H]1CSCCN1C(=O)C/N=C1/NS(=O)(=O)c2ccccc21	756944376	JHKMAFNADGVQOC-ZDUSSCGKSA-N	403.507	-0.329	30	20	HBED	
C#C[C@@H](CC)NC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	760528577	CXGDOYOARKQJLG-GXTWGEPZSA-N	409.464	-0.102	30	20	HBED	
CC(=O)NCCN(C(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21)[C@H](C)C(=O)O	781136947	RUYCZGLXURNOBZ-NWDGAFQWSA-N	424.479	-0.059	30	20	HBED	
CS(=O)(=O)NC(=O)CCNC(=O)c1ccc(S(=O)(=O)CCCC#N)cc1	800550864	YYOKAZSJCOHSPM-UHFFFAOYSA-N	401.466	-0.040	30	20	HBED	
C=C[C@H](O)C(=O)OCC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	814543892	CXIVXFCCALZLFA-ZDUSSCGKSA-N	414.436	-0.255	30	20	HBED	
CN1CCC(C#N)(NC(=O)Cn2cnc3c(c(Br)nn3C)c2=O)CC1	1318431523	GQSMMOJTDLWXON-UHFFFAOYSA-N	408.260	-0.003	30	20	HBED	
N#Cc1cn(CCC(=O)N2CCC(S(=O)(=O)N3CCCC3)CC2)c(=O)nc1O	1633992145	JSYCOZHJTYZQEX-UHFFFAOYSA-N	409.468	-0.373	30	20	HBED	
CS(=O)(=O)NCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@](F)(C#N)C1	1750217949	QYTJKWXKBIMKOM-RISCZKNCSA-N	420.492	-0.829	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cc(O)nc(O)n1)C2	1782010380	RAOMPLIJPUTXGZ-KZULUSFZSA-N	404.379	-0.897	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@]2(CN(C(=O)CN(C)C(=O)C(=O)O)CCO2)C1	1783199662	MIIPZGQUQNDOEA-INIZCTEOSA-N	403.382	-0.429	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@]2(CN(C(=O)COCCO)CCO2)C1	1785379629	PPWAOEVHJSNXQB-HXUWFJFHSA-N	403.435	-0.224	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)n3cnnn3)C[C@@H]21	1788576385	RYPZLQSEDCZVAZ-QXKUPLGCSA-N	406.487	-0.213	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(C#N)CC1	1795410163	OINDEADCMUWTDI-XGUBFFRZSA-N	422.482	-0.235	30	20	HBED	
CN[C@H](CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2)C(=O)O	1795642343	ONDXRQOAOMMWPG-XCJIZGMQSA-N	406.439	-0.649	30	20	HBED	
C=CCOCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nccnc1C(N)=O	1798354243	ALRYABHGYBXILF-MIFYACCESA-N	417.466	-0.239	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)C#CC(=O)O)CC2	1819473426	UNGQCPOLKRQINJ-RMLUDKJBSA-N	410.408	-0.792	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)C#CC(=O)O)CC2	1826078809	XTWILIKCBJMACA-XLFHBGCDSA-N	409.420	-0.241	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C)COC1)CCO2	1830024443	CRQIYKMIHDLOEA-BBIZLLLXSA-N	407.467	-0.662	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3cc(C)n(C)n3)CCO2)C1	1830945751	RONJRKANGUBRFW-DYESRHJHSA-N	418.494	-0.234	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCCC3=O)C2)C1	1831425908	WTILNYWRYQDTCW-JXFKEZNVSA-N	409.483	-0.344	30	20	HBED	
Nc1nc(C(=O)NC2CCN(C3CCN(C(=O)C#CC(=O)O)CC3)CC2)cs1	1834752649	INLHQCWTNPULGQ-UHFFFAOYSA-N	405.480	-0.002	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CN1CCNC1=N)CCO2	1835632408	OMTLFBZKDUXOIZ-FQEVSTJZSA-N	423.514	-0.734	30	20	HBED	
Cn1ccc(=O)cc1C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1838531602	UGLFMDXSUHCWHH-HXUWFJFHSA-N	400.435	-0.241	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](O)Cc1ccccc1)CCO2	1839960899	SNYYSYFJGGXCLE-DYESRHJHSA-N	416.430	-0.866	30	20	HBED	
Cc1noc(C)c1CCC(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840040962	IIJCNJCMKMMJBL-HXUWFJFHSA-N	419.434	-0.232	30	20	HBED	
Cc1ccc(OCC(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1	1840041526	RUFFSNFLMZULKR-OAQYLSRUSA-N	416.430	-0.082	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc4cccnc4[nH]3)C2)C1	1840042378	RJHUKEASMPJBPI-HXUWFJFHSA-N	412.402	-0.279	30	20	HBED	
COC(=O)CSCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)S)CCO2	1840157373	MXTCVCNKVDNUFV-WBMJQRKESA-N	406.526	-0.333	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CCCC34CN(C(=O)[C@@H](O)N3CCOCC3)C4)c2c1	1845582063	LAJLTDNVGRRDTJ-LJQANCHMSA-N	424.461	-0.098	30	20	HBED	
C[C@@H]1CCC[C@@H](NC(=O)CN2CCN(S(=O)(=O)N3CCO[C@H](C#N)C3)CC2)C1	410163755	ZWLMADFWNVJEHS-BRWVUGGUSA-N	413.544	-0.232	30	20	HBED	
N#Cc1ncn(CC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)n1	425979121	HNHUXYMECQQXDL-UHFFFAOYSA-N	405.396	-0.409	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(N)=O)cn1	427861524	CQNXMFSDODFZLY-INIZCTEOSA-N	401.448	-0.166	30	20	HBED	
C[C@@H](NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ncn(C)n1	444729728	SNZFNXFGEZOOKJ-CQSZACIVSA-N	417.495	-0.130	30	20	HBED	
COc1cc(C#N)ccc1S(=O)(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1	463681559	YZKSRFCBBXJTRU-UHFFFAOYSA-N	420.447	-0.451	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)CN(C)S(=O)(=O)c3cccnc3)CC2)c1C#N	472251359	MMSHAWHHLCHZNY-UHFFFAOYSA-N	417.495	-0.036	30	20	HBED	
C=CCn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1	508461840	PWLDRHJLQWSQHR-UHFFFAOYSA-N	400.447	-0.965	30	20	HBED	
CCOc1cccc(C=c2sc(=C(C#N)C(=O)NC)n(Cc3ccon3)c2=O)n1	532194499	GWIOPZRJAXYENN-UHFFFAOYSA-N	411.443	-0.011	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)C(=O)N3CCC[C@@]4(CNC(=O)C4)C3)C2=O)cc1	580455347	CJGHXVVJYKJYKL-HTAPYJJXSA-N	423.473	-0.096	30	20	HBED	
CS(=O)(=O)NCCNC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	603551987	WWJUQLRXDBKGRP-UHFFFAOYSA-N	415.497	-0.877	30	20	HBED	
CON=Cc1ccc(C(=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1	736165633	DFYOIOQXVGOPLB-KRWDZBQOSA-N	422.507	-0.272	30	20	HBED	
Cn1ccc(N2CCC[C@@H](NC(=O)C/N=C3/NS(=O)(=O)c4ccccc43)C2=O)n1	742020084	OEGJVTVOBSNBIX-CYBMUJFWSA-N	416.463	-0.230	30	20	HBED	
CCOC(=O)C(F)(F)[C@@H]1CCC(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1	752735542	POVGWMHYCSZONJ-SECBINFHSA-N	422.410	-0.283	30	20	HBED	
CNC(=O)Cn1cc(NC(=O)C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)cn1	755538595	SPEWYLSCSTVNKE-WCQYABFASA-N	419.442	-0.557	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCc2ccc(S(N)(=O)=O)cc21)c1cc[nH]n1	772275712	KBHWKZZQBHQMOC-UHFFFAOYSA-N	421.435	-0.070	30	20	HBED	
C#CCn1ccc(CN(CCOC)C(=O)C(=O)N[C@@H]2CCCN(C(=O)OC)C2)n1	804014830	SNEQMBCXOJBFGZ-OAHLLOKOSA-N	405.455	-0.162	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CNS(=O)(=O)c2cc(C)ccc2C)CC1	810352750	VLWVATQTYYHSSL-UHFFFAOYSA-N	420.535	-0.135	30	20	HBED	
C=CCNc1nc(C(=O)OCC(=O)NC(=O)N[C@H]2CCS(=O)(=O)C2)cs1	916436165	VILSGNSKWDGKPI-VIFPVBQESA-N	402.454	-0.089	30	20	HBED	
N#Cc1ccc(Cl)cc1NC(=O)CN1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1	1116426685	MDPSXKOTVIQIEP-JKSUJKDBSA-N	412.899	-0.074	30	20	HBED	
N#C[C@@H]1CN(c2nnc(Cc3cccnc3)n2C[C@@]2(O)CCS(=O)(=O)C2)CCO1	1771537392	NLHFKFHGLGPMTR-QAPCUYQASA-N	418.479	-0.458	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)CCS(C)(=O)=O)C2)C1	1784740289	CSBANICYZQBJFW-XDXAGZTOSA-N	413.496	-0.891	30	20	HBED	
C=CC[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(=O)n4[nH]nnc4n3)[C@H]2C1	1787271036	RSNJZZBWDCKMAJ-ABHRYQDASA-N	415.454	-0.382	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)NS(=O)(=O)CC)C2	1793353657	BKTDJNSORPKWOD-DGADGQDISA-N	417.528	-0.505	30	20	HBED	
CCNC(=S)NCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)ON=C(C)C	1799397940	YCHFNDQQDDIYAC-AYDFFVQHSA-N	413.544	-0.139	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1CCCC2(CCN(C(=O)C#CC(=O)O)CC2)C1	1805960481	QFVMFXWUHIJZTF-AWEZNQCLSA-N	413.496	-0.367	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCOCC3)C2)C1	1831424256	GFEFQICGFIZNDO-FXAWDEMLSA-N	411.499	-0.634	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(=O)NCC(C)C)C2)C1	1831426703	IZZLZDSBTQHZPQ-JXFKEZNVSA-N	411.499	-0.194	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1nccn1C)CCO2	1834398857	CEUCESATHKKWRK-HXUWFJFHSA-N	420.466	-0.001	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)COc1ccc(F)cc1)CCO2	1834966390	DQWPAAREAQLBBO-HXUWFJFHSA-N	420.393	-0.251	30	20	HBED	
CN(C)C(=O)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1835431213	HFEGZMCZJRZKCW-GUBFPNNNSA-N	409.487	-0.997	30	20	HBED	
O=C1CC(C(=O)N2CCOC[C@@]3(CN(C(=O)/C=N/O[C@H]4CCCCO4)CCO3)C2)C1	1837532217	AOBSCYXEERITOQ-MFBSEBAMSA-N	423.466	-0.049	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1837700487	PTQQYDDMTKPXTO-XOBRGWDASA-N	415.450	-0.353	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3nccn3)C2)C1	1839175577	RIFLICJOWOAZTK-LJQANCHMSA-N	421.454	-0.756	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCC(=O)N3)C2)C1	1839223797	IMNFOTKWQWNXAU-QMTMVMCOSA-N	410.471	-0.478	30	20	HBED	
CCN(C[C@@H](C)C#N)S(=O)(=O)NCC(=O)Nc1cccc(S(=O)(=O)NC)c1	410125576	YQMGCBQXWMWZIO-LBPRGKRZSA-N	417.513	-0.151	30	20	HBED	
N#Cc1c(F)cccc1-n1ccc(NC(=O)C(=O)N2CCC(S(N)(=O)=O)CC2)n1	439535292	OQHOUJPLCDOTSC-UHFFFAOYSA-N	420.426	0.101	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)C(=O)Nc1ccc(S(N)(=O)=O)cc1	478643267	ICTJQLCQEHNDMM-UHFFFAOYSA-N	409.468	-0.653	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C(=O)CO)CC3)CC2)cc1	495714267	ZNCXGRBVAXLMFO-UHFFFAOYSA-N	420.491	-0.378	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)N[C@@H]2CCCN(CC(F)(F)F)C2=O)C1=O	561708076	XDYUDDPUWOUXEA-VXGBXAGGSA-N	404.389	-0.099	30	20	HBED	
Cc1nsc(N2CCN([C@H](C)C(=O)c3c(N)n(C)c(=O)n(C)c3=O)CC2)c1C#N	564615138	RSPJMXGPWPAUPE-LLVKDONJSA-N	417.495	-0.304	30	20	HBED	
CN1CCC[C@@H]1C(=O)N1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	566945774	LWVCSCYXYLIMKV-QGZVFWFLSA-N	419.507	-0.398	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2cccc(Cl)c2)c(=O)n1CC(N)=O	608911257	WEYXRPJBTZFPEP-UHFFFAOYSA-N	402.863	-0.170	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCO[C@H](C#N)C2)CC1	609281883	JOPFCFYJQAMCPL-MRXNPFEDSA-N	403.464	-0.384	30	20	HBED	
C[C@@]1(C2CCN(C(=O)C/N=C3/NS(=O)(=O)c4ccccc43)CC2)NC(=O)NC1=O	748375905	QBQBFNJPXGYDCZ-SFHVURJKSA-N	419.463	-0.438	30	20	HBED	
COCCn1c(=C(C#N)C(=O)NC(C)C)sc(=Cc2cccc(OC)n2)c1=O	790419520	CEMGNGZGXDXUMQ-UHFFFAOYSA-N	402.476	-0.013	30	20	HBED	
N#Cc1ccc(NCCNC(=O)C(=O)NC2CCN([C@H]3CCC[C@H]3O)CC2)nc1	808338437	IESUPSHQOYFTQH-DLBZAZTESA-N	400.483	-0.025	30	20	HBED	
CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccco3)c(=O)n2CCOC)CC1	916200237	ZMHGUZORMBSVOV-UHFFFAOYSA-N	416.503	-0.184	30	20	HBED	
N#CCOc1cccc(NC(=O)C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)c1	918402564	NCSANBQJQGQATK-UHFFFAOYSA-N	415.450	-0.470	30	20	HBED	
N#Cc1c[nH]c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1=O	1189575113	SQXQAAIVZCAYSY-UHFFFAOYSA-N	421.410	-0.920	30	20	HBED	
CO[C@@H](C)c1noc(CN2CCCN(S(=O)(=O)N3CCO[C@H](C#N)C3)CC2)n1	1321196720	WBMQHPWRKZIEIC-UONOGXRCSA-N	414.488	-0.246	30	20	HBED	
Cc1nccn1CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](C#N)C1	1751809858	XCATXUFQUJAFNY-JSGCOSHPSA-N	408.488	-0.178	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H]1CNC(=O)C1)CCO2	1785383438	OENHLMDDNFJRLF-KKSFZXQISA-N	412.446	-0.097	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3ccc(O)nn3)[C@H]2C1	1785842441	XLDLZGPWLAVPPK-BQYGTXGQSA-N	415.450	-0.366	30	20	HBED	
NC(=O)CC[C@H](N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C/N=C/c3ccco3)C[C@@H]21	1786800987	JURZTAOBWBKLRV-ATBQEXRDSA-N	419.482	-0.729	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3CC(c4ccccc4)=NN3)[C@H]2C1	1790548616	XHJXOWZIQGKMJO-CAMMJAKZSA-N	424.457	-0.180	30	20	HBED	
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1CC1)[C@@H]1SC(=N)NC1=O	1793259261	SGSSNQRLHFDUNK-BCEUIYSSSA-N	404.492	-0.208	30	20	HBED	
COc1cnc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C(C)(C)NCCC#N)cn1	1795598046	XWQMRYGXQFOJGG-XOIINTDNSA-N	416.482	-0.030	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1799371182	FNBNBZUKJAIQKO-HBIUGXTPSA-N	422.482	-0.274	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)ON=C(C)C	1799394456	HJLYMSPAQDOEJA-SSZWKKLZSA-N	414.459	-0.559	30	20	HBED	
COC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1800960348	GICGZZZUDSMDPR-KCTHJMFYSA-N	404.419	-0.581	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=C/c3cnccn3)C2)C1	1831403166	YAFJHWRZXZUXEJ-FLWKIERCSA-N	414.462	-0.016	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCOCC3)C2)C1	1831485837	MBUZMAGCRXUEDT-MJGOQNOKSA-N	415.556	-0.271	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1831604280	MNXDIDBVZHQKBM-NSXZXSPSSA-N	420.466	-0.334	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCC([C@H]2CCCCN2C(=O)C#CC(=O)O)CC1	1831671001	KIINJMBLWFSRBV-RHSMWYFYSA-N	409.439	-0.241	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)c3csnn3)CCO2)C1	1831746473	VDCDQFQUBIBWEA-GOSISDBHSA-N	422.511	-0.110	30	20	HBED	
C[Si](C)(C)C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](N)CN)CCO2	1836490933	RRXDLXRCPMVWMS-FXAWDEMLSA-N	424.618	-0.220	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)ncn3)C2)C1	1837392607	FSDRDOVKCWXGPO-QRWLVFNGSA-N	420.466	-0.175	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)N1CCN(C)CC1)CCO2	1839104515	FAVADTZRGJATDW-JTDSTZFVSA-N	414.572	-0.603	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)CC(=O)NC)C2)C1	1839173219	FLEFLEXRCJITCA-LJQANCHMSA-N	411.455	-0.912	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1840182991	NILZKTIAAUDUTP-UYAOXDASSA-N	423.466	-0.248	30	20	HBED	
N#Cc1cc(CC(=O)N2CCCC23CN(C(=O)CN(CCO)CCO)C3)ccc1F	1845203794	BDZDCMXYFLYCBM-UHFFFAOYSA-N	418.469	-0.270	30	20	HBED	
CN(CCOc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)N1CCO[C@H](C#N)C1	431639560	YIOCGLLNSZCLGW-CYBMUJFWSA-N	404.470	-0.886	30	20	HBED	
CCS(=O)(=O)NCCNc1ccc(C#N)c(NCCNS(=O)(=O)CC)n1	436402723	AKZBDPFWNUUEEN-UHFFFAOYSA-N	404.518	-0.344	30	20	HBED	
CN(CC(=O)N1CCC[C@@]2(C1)NC(=O)NC2=O)S(=O)(=O)c1ccc(C#N)cc1	447760193	YIFCNGJQUYMDBP-KRWDZBQOSA-N	405.436	-0.621	30	20	HBED	
C=C(C)CN1CCC(NC(=O)N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)CC1	467008182	BBFUROWTNPLUKL-UHFFFAOYSA-N	405.503	-0.301	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(CCn2cncn2)CC1	482096354	QLPOOULGZLNMQS-HNNXBMFYSA-N	417.495	-0.339	30	20	HBED	
COc1cc(OC)c(CNC(=O)CN(CC#N)S(=O)(=O)N(C)C)c(OC)c1	557529513	AMXZEZMWFANBAO-UHFFFAOYSA-N	400.457	-0.039	30	20	HBED	
CNC(=O)N[C@H]1CCN(C(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	583314162	IBKAZABFXDCAKU-JKSUJKDBSA-N	412.450	-0.695	30	20	HBED	
N#CCc1ccc(OC[C@H](O)CN[C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)cc1	610988670	KUIZBPHJHJPCHQ-QRQLOZEOSA-N	409.508	-0.420	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CCNS(=O)(=O)c2ccccc2F)CC1	733149513	IHAFPEDNYYEOFG-UHFFFAOYSA-N	424.498	-0.222	30	20	HBED	
CCn1nccc1C=c1sc(=C(C#N)C(=O)N[C@@H](C)COC)n(CCOC)c1=O	753789697	WUJBQFPMJUQPRI-ZDUSSCGKSA-N	419.507	-0.573	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NCCOc2cccc(Cl)c2)CC1	761037783	KDYNQZNSVOIRHS-UHFFFAOYSA-N	414.915	-0.080	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCN(CC)CC2)sc(=Cc2cnn(C=C)c2)c1=O	772333955	YJUHXOZKMFJKMW-UHFFFAOYSA-N	422.514	-0.493	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NC)sc(=Cc2ccc3c(c2)CCC(=O)N3C)c1=O	774542024	LHHHYAWTLXPPCY-UHFFFAOYSA-N	406.467	-0.299	30	20	HBED	
C[C@H](NC(=O)COC(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N(C)C	918819281	NGZKGGYOAPFNBD-LBPRGKRZSA-N	424.479	-0.359	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2C[C@H](C(=O)NCCOC)CC[C@@H]2C)c1=O	921052341	CKMCOMRHGIXWHY-JKSUJKDBSA-N	421.498	-0.636	30	20	HBED	
CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCO[C@H](C#N)C3)n2Cc2ccco2)C1	1712707121	WMEKRFZYXCWDIY-HUUCEWRRSA-N	422.467	-0.019	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CN2CCN(C)CC2)C1	1778846338	MWVQGBRAFIPEAP-NNMXDRDESA-N	420.554	-0.214	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)CCNC(=S)NC)CCO2)C1	1778971725	NWIQZFZLVSUNCT-LIRRHRJNSA-N	412.556	-0.127	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCN(C)C(C)=O)C[C@@H]21	1783529365	LCRIGIRPHQCTOZ-SKNOTLCPSA-N	420.510	-0.307	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N1CC[C@]2(CN(C(=O)CC#N)CCO2)C1	1785608366	LCTCXQVIRQPPNC-DJJJIMSYSA-N	423.470	-0.501	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3c[nH]c(=O)cn3)C[C@@H]21	1786859530	MGLJHGCVNUCSPL-DZKIICNBSA-N	416.482	-0.355	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3cncn3)C[C@@H]21	1789890585	UZMCRQXDJKZBGE-JYJNAYRXSA-N	405.455	-0.233	30	20	HBED	
C=C(C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN(C)C(=O)C(=O)O)C[C@@H]21)C(F)(F)F	1790884674	PMABIHKAUKZEBJ-SRVKXCTJSA-N	421.372	-0.372	30	20	HBED	
N#Cc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@H](O)N2CCOCC2)C3)cc1	1798922480	UVGSJRSXWJJXMD-DMUMMCEESA-N	414.462	-0.588	30	20	HBED	
CN[C@H](CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C#N)ccc1F)C(=O)O	1799745663	YIULFEZTNDDMNW-ZDFLXESQSA-N	418.425	-0.037	30	20	HBED	
COc1ccc([C@H](O)C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)cc1	1800774506	MBWLKVOGOSCHOH-FTUNRGFVSA-N	402.403	-0.594	30	20	HBED	
CCS(=O)(=O)CC(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1803517203	CVWDLNSRKMZCAU-KSSFIOAISA-N	407.448	-0.390	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc4n(n3)CCC4)C2)C1	1831396468	MQMPJGMWMQEYPP-KKSFZXQISA-N	416.478	-0.062	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCCO3)C2)C1	1835682964	ZXSYCCROCXZPIQ-OXJNMPFZSA-N	408.499	-0.096	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CCO[C@]2(COCCN(C(=O)[C@@H]3C=CCN3)C2)C1	1837528295	DZEWMFVAXRFJIV-UPCXQOFDSA-N	422.482	-0.500	30	20	HBED	
CC(=O)NCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C/N=C/c1ccco1)CCO2	1837565288	QZQCZRMFPJFJCE-YUSOBQLHSA-N	420.466	-0.319	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)/C=C/C(=O)NCc3ccco3)C2)C1	1839808690	XEMFWZZJCKXHIO-XJDXJNMNSA-N	401.419	-0.458	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](C)NC(C)=O)CCO2)C1	1839879696	ZSONVWYUGQWGCA-PTSWNOGYSA-N	411.499	-0.460	30	20	HBED	
Cn1ncc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1Cl	1840042997	AZYXOPHDRBGOIV-KRWDZBQOSA-N	410.814	-0.769	30	20	HBED	
Cc1cc(C)n(CCC(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)n1	1840044450	XPJGPKVDYLGFIB-FQEVSTJZSA-N	418.450	-0.566	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(CN(C(=O)/C=C(/C)C(=O)O)CCO2)C1	1840838335	ABFDQTZDLYUOPZ-WKSDAVQWSA-N	424.450	-0.017	30	20	HBED	
CCN1CCN(C(=O)CC2CCN(S(=O)(=O)N3CCO[C@H](C#N)C3)CC2)CC1	410122810	CZYRUTBBIRPTET-QGZVFWFLSA-N	413.544	-0.278	30	20	HBED	
C=CCNC(=O)Nc1ccc(NC(=O)C(=O)N2CCN3C(=O)C(=O)NC[C@@H]3C2)cc1	442016935	ZAEYVKNJPAOKMD-CQSZACIVSA-N	414.422	-0.898	30	20	HBED	
COC(=O)[C@H]1[C@H](C(=O)OC)[C@H]2CC[C@H]1N2C(=O)C(=O)Nc1cc(C)n(CCC#N)n1	442311740	CAGVPTNCQZVJFR-QHSBEEBCSA-N	417.422	-0.005	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1CC(=O)NCCCN(C)S(C)(=O)=O	464858722	QNQMYICLZOSHHK-AWEZNQCLSA-N	409.516	-0.744	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc3c(c2)C(=O)N(C)CC3)CC1	473208344	MNOFTJWVGGQDKK-UHFFFAOYSA-N	413.478	-0.300	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)NCCCOC)sc(=Cc2c(C)cnn2C)c1=O	505699249	HCRDIYUWQCSUJC-UHFFFAOYSA-N	401.492	-0.207	30	20	HBED	
C=CCn1c([C@H]2COCCO2)nnc1N1CCN([C@H](C)C(=O)N2CCOCC2)CC1	508920954	WWVZOYLKTARPPQ-IAGOWNOFSA-N	420.514	-0.079	30	20	HBED	
Cc1ccc(F)c(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CC(N)=O)c2=O)c1	522648684	ZLVMWGPOVNPTQQ-UHFFFAOYSA-N	402.451	-0.130	30	20	HBED	
C[C@@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C#N)o3)CC2)C[C@@H](C)O1	557791891	XRIMRMXKYNLHEY-CHWSQXEVSA-N	418.497	-0.188	30	20	HBED	
CN(CCC#N)S(=O)(=O)NC[C@@H]1CCC[C@@H](NS(=O)(=O)N(C)CCC#N)C1	609542856	CBTMROLKAHYKLF-HUUCEWRRSA-N	420.561	-0.095	30	20	HBED	
CS(=O)(=O)N1CCN(CCNC(=O)C(=O)Nc2cc(C#N)ccc2Cl)CC1	610679411	WQZXQFAWRQWZCA-UHFFFAOYSA-N	413.887	-0.156	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NC)sc(=Cc2ccc(Br)cn2)c1=O	758060745	LKVLVOXGSXXTDE-UHFFFAOYSA-N	403.261	-0.050	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(F)cc2C(=O)N(C)C)CC1	768178280	DAQUHCKZHBXUBF-UHFFFAOYSA-N	419.457	-0.088	30	20	HBED	
C=C(C)Cn1c(C)nnc1N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	802560652	HVJWMFGSKKQZEX-CQSZACIVSA-N	403.530	-0.198	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NCCCCN1CCN(c2ncccn2)CC1)[C@H]1CCCO1	804726248	IAFUOJWMALJNJX-ZWKOTPCHSA-N	414.510	-0.208	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)NC(=O)C=C)C[C@@H]21	1783531198	INQVGWRGTFXWGW-DYLMQSBXSA-N	418.494	-0.485	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1cc3cccnc3nc1O)CCO2	1783562911	KMTKYKCGBIOWET-FQEVSTJZSA-N	410.386	-0.133	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)N(C)C(C)=O)C2	1792488591	JPDWDJMLYCNQBP-LTVIDOHMSA-N	406.483	-0.699	30	20	HBED	
CN[C@@H](CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1)C(=O)O	1797740987	MNXFEKUBAIOZCA-UYHFYNPLSA-N	409.487	-0.890	30	20	HBED	
CCNC(=S)NCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C#N)c[nH]1	1798694989	PTGUNCFSCPRUBJ-YWVIFJGQSA-N	404.496	-0.426	30	20	HBED	
CSCC[C@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1801027817	GCGXBDWXCBSVFQ-FZKCQIBNSA-N	412.556	-0.028	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNC(=O)C(F)(F)F	1801031728	YSMBQHQSXNPZKW-NRWUCQMLSA-N	407.389	-0.154	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C3=NN(C)C(=O)CC3)C2)C1	1831420362	XPLKSLNSNOPBAK-FOIQADDNSA-N	422.482	-0.358	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@H]1C1CCN(C(=O)C[C@@H]2NC(=O)NC2=O)CC1	1831665074	SGRYPFOYZBXMMX-KBPBESRZSA-N	404.423	-0.708	30	20	HBED	
N#CC1(C(=O)NC2CCN(C3CCN(C(=O)CN4CCNC4=N)CC3)CC2)CC1	1834599673	KPPLCXHIKKQIQW-UHFFFAOYSA-N	401.515	-0.298	30	20	HBED	
Cc1ccc(OCC(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cc1	1835164445	ZVZNJSODJDCOMQ-NRFANRHFSA-N	416.430	-0.082	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cccc(C#N)c3)C2)C1	1835257906	XEJQEJBWTMVHKK-LJQANCHMSA-N	421.475	-0.327	30	20	HBED	
O=C(NCC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3CC3)C2)C1)c1ccco1	1836124513	JESRJEAGZWBJGH-NRFANRHFSA-N	415.446	-0.121	30	20	HBED	
O=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)C#Cc4ccccc4)C3)C2)=NN1	1837360673	WYYKGMQFVVEOGQ-NRFANRHFSA-N	410.430	-0.630	30	20	HBED	
CNC(=S)NCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)S)C2)C1	1837467474	NWCWHCONGGBPAH-BLLLJJGKSA-N	404.558	-0.755	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3nccn3)C2)C1	1839226053	CFMVWYZDNDPQAL-YJBOKZPZSA-N	408.459	-0.465	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)[C@H]4CCCS4(=O)=O)CCO3)C2)CC1	1839781711	ZZRGHKZJKRMIDW-KDOFPFPSSA-N	411.480	-0.676	30	20	HBED	
O=C1C[C@@H](C(=O)N2CCO[C@@]3(COCCN(C(=O)C/N=C/c4ccco4)C3)C2)CN1	1839869541	BNRLJKUGUVTKDW-SRCVKBKNSA-N	418.450	-0.709	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCc3cnccn3)CCO2)C1	1840455850	LSGRFTDCGLAKRQ-UTKZUKDTSA-N	416.478	-0.096	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)NC[C@H](NS(=O)(=O)N(C)C[C@@H](C)C#N)C1CC1	409587120	NUJBVUSGJXMGFF-IPYPFGDCSA-N	420.561	-0.383	30	20	HBED	
N#Cc1cccc(N2CCN(C(=O)C(=O)NCc3cccc(OCC(N)=O)c3)CC2)n1	478748804	IEKOSFLPDNGISF-UHFFFAOYSA-N	422.445	-0.218	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCN3C(=O)CNC3=O)CC2)cc1	500839151	SAGLACGVOQGVTC-UHFFFAOYSA-N	420.451	-0.874	30	20	HBED	
CNS(=O)(=O)[C@H]1CCCN(C(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)C1	531964934	OXODUFRUPPXLKA-DOMZBBRYSA-N	414.509	-0.235	30	20	HBED	
COC(=O)Cn1ncc2c(=O)n(CCS(=O)(=O)c3ccc(C#N)cn3)cnc21	584864396	RGHVKJJCCLEXAB-UHFFFAOYSA-N	402.392	-0.493	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)NCCOc2ccc3c(c2)OCO3)CC1	728570923	PFNNOQCDJWKYHL-UHFFFAOYSA-N	402.451	-0.723	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)C1=CC=CN2CCS(=O)(=O)N=C12	757438855	QZPAJXPSYZRRPR-ZDUSSCGKSA-N	413.463	-0.117	30	20	HBED	
CCOCCS(=O)(=O)NCC(=O)N[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C#N	757591392	WQVNUPACDIMNOH-STQMWFEESA-N	404.489	-0.182	30	20	HBED	
CS(=O)(=O)CCOCCNC(=O)C(=O)Nc1ccn(-c2cccc(F)c2C#N)n1	781524754	YFCKRHDBKQFPNA-UHFFFAOYSA-N	423.426	-0.001	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN(CC(=O)N2C[C@@H](C)C[C@@H](C)C2)CC1)[C@H]1CCCO1	809310150	IFCDTGAJAPFALM-ZSYWTGECSA-N	418.538	-0.068	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)N1CCN(CC(=O)N2CCCCCC2)CC1)[C@H]1CCCO1	809310873	SIVBDQXRGOOHBE-QZTJIDSGSA-N	404.511	-0.170	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)N2CC[C@H](C(N)=O)C2)cc1	918430739	NFTSOUXHVVHVGP-OBZJLHOISA-N	421.479	-0.228	30	20	HBED	
CCN1CCN([C@H](C)Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)CC1	1547703065	XSAIWRUTVCDBRH-IKGGRYGDSA-N	416.530	-0.016	30	20	HBED	
Cc1cccc(-c2nnc(N3CCO[C@H](C#N)C3)n2C[C@@]2(O)CCS(=O)(=O)C2)n1	1612213045	YLVREYWIJFMKLF-KDOFPFPSSA-N	418.479	-0.073	30	20	HBED	
CS(=O)(=O)N[C@@H]1CCCC[C@H]1NC(=O)C/N=C1/NS(=O)(=O)c2ccccc21	1629657954	QUOQKXIINGGLJP-CHWSQXEVSA-N	414.509	-0.298	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@@]2(CN(C(=O)c3cc(=O)nc4cccnn34)CCO2)C1	1783896661	FJYQFBPWKJVMKJ-SGTLLEGYSA-N	403.464	-0.149	30	20	HBED	
C=CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CS(=O)(=O)CC)C[C@@H]21	1784500255	LFOUFQNZAXQANX-UGUYLWEFSA-N	402.513	-0.008	30	20	HBED	
NC(=O)[C@@H](N)CCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C/N=C/c3ccco3)C[C@@H]21	1786891274	LHJPLXPHQBPLLA-ATBQEXRDSA-N	419.482	-0.729	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cnc(O)[nH]3)[C@H]2C1	1788954595	QQIJOJJJNRZZFO-YDHLFZDLSA-N	404.471	-0.010	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C[C@@H]4NC(=O)NC4=O)C[C@@H]32)CCC1	1792139080	OJHPOXBUJOSMDU-XUXIUFHCSA-N	403.439	-0.742	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)CS(C)(=O)=O	1793370505	NPMAMNDUCUBROO-IBEHDNSVSA-N	416.540	-0.170	30	20	HBED	
CC(=O)N(C)CCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795598412	VKFHAMKYVCEXRR-ALXJQNPVSA-N	407.515	-0.274	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)C#N)C2	1799680112	JUTYYMZPCVQDOD-QVHKTLOISA-N	410.471	-0.031	30	20	HBED	
COCCOCCOCCOCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CC#N)C2	1800847700	UPNRQNMEIGTFOW-HGKCTWBKSA-N	413.471	-0.814	30	20	HBED	
CN(CC(=O)N1CC[C@@H](CNC(=O)C2(C#N)CC2)[C@@H]1c1cccnc1)C(=O)C(=O)O	1806859678	VXVCLEUUGMXYIQ-HOCLYGCPSA-N	413.434	-0.066	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1CCc2nc(NC(=O)/C=C\C(=O)NC3CC3)sc2C1	1819532659	GEJPGHFPQWPBIR-ISALQUGTSA-N	402.432	-0.022	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@@H]2CCC(=O)NC2)CCO3)c1	1829956572	OWXQQIOQNYSCOX-FOIQADDNSA-N	415.450	-0.517	30	20	HBED	
C#CCCC(=O)N1CCC(N2CCC(NC(=O)CN3C(=O)CNC3=O)CC2)CC1	1833678687	XJSYGXKTBDTOLF-UHFFFAOYSA-N	403.483	-0.477	30	20	HBED	
COCCOCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1835243774	ZBSMLYBUFLKHGG-LJQANCHMSA-N	406.439	-0.381	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCOC[C@@]2(C1)CN(C(=O)Cn1cncn1)CCO2	1836134120	NUSMELDSYVMUIS-OAQYLSRUSA-N	409.446	-0.214	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1	1838434258	OWLOEPVLKNTHAJ-QGZVFWFLSA-N	423.466	-0.776	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C(=O)O)n(C(C)C)n3)C2)C1	1839806964	JHRREDLLGMVLDH-LJQANCHMSA-N	404.423	-0.135	30	20	HBED	
Cc1ccncc1CCC(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041187	XECGBHOZQKKJPH-NRFANRHFSA-N	415.446	-0.133	30	20	HBED	
Cc1nc(N)sc1C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041662	ACTUTQRRVZBTKI-QGZVFWFLSA-N	408.436	-0.808	30	20	HBED	
N#Cc1ccc(C(=O)N2CC3(CCCN3C(=O)c3cc(=O)n4[nH]nnc4n3)C2)cc1	1843235522	ZABMJPJPRIOVNJ-UHFFFAOYSA-N	404.390	-0.185	30	20	HBED	
CCOC(=O)[C@@H]1CCCN(C(=O)CN(C)S(=O)(=O)N(CCC#N)CCOC)C1	410141319	LYTRNRLRODRPCA-OAHLLOKOSA-N	418.516	-0.173	30	20	HBED	
CNS(=O)(=O)c1cccc(NC(=O)CNS(=O)(=O)c2cccnc2C#N)c1	428264745	DSYHWROJXTWFQG-UHFFFAOYSA-N	409.449	-0.222	30	20	HBED	
Cc1nn(-c2ccc(C#N)cc2)c(NC(=O)C(=O)N2CCN(C(=O)CO)CC2)c1C	504853434	QDHKKYLXHPTEKO-UHFFFAOYSA-N	410.434	-0.038	30	20	HBED	
C[C@@H](O)C(=O)N1CCN(C(=O)C(=O)Nc2ccn(-c3cccc(F)c3C#N)n2)CC1	513532323	CLVXPGLROUIQOS-GFCCVEGCSA-N	414.397	-0.127	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CCO1	519282887	XFCSPQGXZBXZSG-ZDUSSCGKSA-N	401.466	-0.379	30	20	HBED	
N#CCCNS(=O)(=O)c1ccc(C(=O)NCCCN2CCC[C@H]2C(N)=O)cc1	609352123	MONZBIYEOCHMNW-INIZCTEOSA-N	407.496	-0.052	30	20	HBED	
N#C[C@@H](C(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)N1CCS(=O)(=O)CC1	732908923	USBBIQXQFIFUKH-AWEZNQCLSA-N	403.416	-0.361	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)NCCN2CCCCC2)cc1	735464012	QWBCGFWNLUBPGN-UHFFFAOYSA-N	407.496	-0.445	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)NCc2nn[nH]n2)c1	737268457	HJTCAQPABUFYPL-MOSHPQCFSA-N	406.428	-0.733	30	20	HBED	
C[C@H](CC(=O)N1CCO[C@@H](c2nn[nH]n2)C1)/N=C1/NS(=O)(=O)c2ccccc21	742649775	HKOPDVKIETUUIJ-ZYHUDNBSSA-N	405.440	-0.383	30	20	HBED	
C=CCNC(=O)NC(=O)[C@@H](C)OC(=O)[C@H](C)NS(=O)(=O)c1c(C)nn(C)c1C	745358199	ZJKHVHXXXNMSSZ-CMPLNLGQSA-N	415.472	-0.353	30	20	HBED	
CCCNC(=O)CN(C)C(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1	767627492	NQWZPHFZFNCYIE-ZDUSSCGKSA-N	424.479	-0.247	30	20	HBED	
C#CCN(C(=O)C(=O)N1C[C@@H](C(=O)OC)Oc2ccccc21)[C@@H]1CCS(=O)(=O)C1	783478904	GHSNPPXTWJIEBO-CJNGLKHVSA-N	420.443	-0.398	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCO[C@@H](C#N)C2)[C@H](CNC(=O)OC(C)(C)C)C1	800075465	DNQWJGHGZJSAID-KGLIPLIRSA-N	403.505	-0.404	30	20	HBED	
N#Cc1cccc(OCC(=O)OCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1	919417358	HPHHHSGQQHBEDD-INIZCTEOSA-N	421.475	-0.188	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)C[C@@H]3CCS(=O)(=O)C3)CC2)o1	1317845980	HSTJJTQDWAUPCT-ZDUSSCGKSA-N	410.452	-0.129	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CCC(=O)NC3)C[C@@H]21	1783528303	LQBQEEQLXYPKSS-FWWYNNPBSA-N	418.494	-0.649	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cc3ncccn3)C[C@@H]21	1783529370	LJSZOWVGTRCNIX-YPHDOGSUSA-N	413.478	-0.143	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(CCN(C(=O)CCS(C)(=O)=O)C2)C1	1784746548	BICJRBAZNMDKLC-SFHVURJKSA-N	416.496	-0.240	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](N)CCC(N)=O)[C@H]2C1	1786800465	XOUULBKOBRLHFB-SMSYFYOWSA-N	400.545	-0.487	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CNC(=N)N)[C@H]2C1	1786809340	UQLNQFGFYGIOPY-ZOBUZTSGSA-N	414.466	-0.600	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H]3CNC(=O)C3)[C@H]2C1	1790860286	UFELCTHQTGHODN-FZKCQIBNSA-N	407.467	-0.388	30	20	HBED	
COC(=O)CSCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C#N)c[nH]1)C2	1793364935	FXEGARKIQJNGOX-FVCICTRLSA-N	406.464	-0.004	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN(C)C(C)=O	1793744066	NFVPGCDISJZPSR-DUGXABPWSA-N	406.483	-0.697	30	20	HBED	
C=CCOCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCc1nc(N)n[nH]1	1797621937	RVWOYRHPIYEEGC-ZSBFGKGUSA-N	406.487	-0.108	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@@H]2C[C@H](O)CN2)C3)c1	1799747513	CFNXKJMXXPZHHO-UKCJKJFHSA-N	402.426	-0.377	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@H](CNC(=O)c2nc3ncccn3n2)[C@@H]1c1cccnc1	1809237901	YSUDKPNGEZPCLI-YOEHRIQHSA-N	419.401	-0.073	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cnn(C)c1)CCO2	1834166853	BFXXEYHVKMUOET-BBIZLLLXSA-N	417.466	-0.652	30	20	HBED	
COC(=O)CSCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835338866	WODBINWSFGWCML-SFHVURJKSA-N	411.480	-0.347	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN)CCO2)C1	1835555794	JHJLDHROSKRVIR-FOIQADDNSA-N	424.498	-0.682	30	20	HBED	
CNCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1835664891	UZIGNNNPNFDSEB-ISXGRJCASA-N	409.531	-0.086	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(COCCN(C(=O)Cn3cccn3)C2)C1	1837442273	VKBDSLJHQXUERD-CCULFSDZSA-N	418.498	-0.189	30	20	HBED	
CCc1noc(C)c1C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840042398	SNTCESRRVTXQEV-LJQANCHMSA-N	405.407	-0.297	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)S)CCO2)C1	1840161542	SVSCZJHFTHGVIB-IGCXYCKISA-N	402.517	-0.531	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CCc3ccc(O)nn3)C2)C1	1840163262	FMLAIFKAJKRMDZ-ACJLOTCBSA-N	410.496	-0.111	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC2(CCCN2C(=O)c2cc(=O)n3[nH]nnc3n2)C1	1843235381	SYSMSZRXSGOTHL-LLVKDONJSA-N	402.415	-0.570	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)NCCCN3CCC[C@H]3C(N)=O)CC2)c1C#N	472198878	ZPVVXHCNNPUEGC-INIZCTEOSA-N	402.503	-0.228	30	20	HBED	
C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)CCOC)CC1	508815025	XOJQZPHIUBPVPM-CYBMUJFWSA-N	400.505	-0.241	30	20	HBED	
Cc1nsc(N2CCN(C(=O)C(=O)Nc3cnn(CC(N)=O)c3)CC2)c1C#N	573145028	KJBLNKZIRLPSAJ-UHFFFAOYSA-N	402.440	-0.708	30	20	HBED	
C[C@H](C(=O)N1CCOCC1)N1CCN(CCS(=O)(=O)c2ccc(C#N)cn2)CC1	588960398	ONHKAOBTVQOPAI-MRXNPFEDSA-N	421.523	-0.408	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2	753469056	YKBDXDKVHWJCDB-UHFFFAOYSA-N	418.493	-0.157	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)NCc2ccco2)cc1	769643144	MBVYAPIVUNTHBR-UHFFFAOYSA-N	420.403	-0.001	30	20	HBED	
C[C@@H]1C(=O)NCCN1C(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1	784007346	CEWNLRAXFRLAIR-GHTHLWOPSA-N	421.479	-0.215	30	20	HBED	
C[C@@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)OCC(=O)N[C@@](C)(C#N)C1CC1	789119053	QTIREINKXYNLKE-ZWKOTPCHSA-N	406.439	-0.046	30	20	HBED	
C[C@H](C#N)CN(C)c1nnc(CN2CCCC2=O)n1CC1(O)CCS(=O)(=O)CC1	1722871633	ZIMQHZNLEBANBZ-CQSZACIVSA-N	424.527	-0.064	30	20	HBED	
CNC(=O)[C@H]1CN(c2nnc(-c3cccc(C#N)c3)n2Cc2ncn(C)n2)CCO1	1748211819	PDWUZDGVOTZUGT-OAHLLOKOSA-N	407.438	-0.055	30	20	HBED	
N#C[C@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2CCS(=O)(=O)CC2CC2)CCO1	1770747690	JITNLNSZWRYXND-UONOGXRCSA-N	408.484	-0.217	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1783931842	YPQZUNPZSCTYKD-RBUKOAKNSA-N	404.423	-0.054	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@@]3(CN(C(=O)C[C@@H]4NC(=O)NC4=O)CCO3)C2)C1	1832684690	SULCTEPTZRMGRI-IFXJQAMLSA-N	406.439	-0.993	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCN1CCCCC1)CCO2	1835135460	LOJUXNCYVBZMBU-FQEVSTJZSA-N	407.467	-0.593	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)COCCOC)CCO2)C1	1835240077	PFYAWYLBXVFYOB-VQIMIIECSA-N	400.472	-0.303	30	20	HBED	
Cc1nc(N)sc1C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1835808090	UGNKRJUJKPRTCY-KRWDZBQOSA-N	408.436	-0.808	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)/C=C\C(=O)NC4CC4)CCO3)C2)CCC1	1837256454	PTUDAKMUOBRJRJ-NYPGBQQYSA-N	416.478	-0.029	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H]3CCCS3(=O)=O)CCO2)C1	1839779855	QYKOHOSAWCGRMF-KDOFPFPSSA-N	413.496	-0.430	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840813718	QFQCKQGOVDISAM-LIRRHRJNSA-N	407.471	-0.416	30	20	HBED	
C[C@@H](C(=O)N1CCCC1)N1CCN(C(=O)C(=O)Nc2ccn(CCC#N)n2)CC1	446989130	CBRWBEUGBCWJFX-HNNXBMFYSA-N	401.471	-0.110	30	20	HBED	
N#C[C@@H]1COCCN1CC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	464878937	WIAVMTXVGHZPEN-CRAIPNDOSA-N	400.435	-0.278	30	20	HBED	
CCN(CCCNC(=O)C(=O)N1CCN(c2ccccc2C#N)CC1)S(C)(=O)=O	556651618	JTRYNPGLIIAQSB-UHFFFAOYSA-N	421.523	-0.005	30	20	HBED	
Cn1ccc(N2CCC[C@@H](NC(=O)CNS(=O)(=O)c3cccc(C#N)c3)C2=O)n1	589432611	PTXKDAOUGVBFGW-OAHLLOKOSA-N	416.463	-0.118	30	20	HBED	
CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)C/N=C1/NS(=O)(=O)c2ccccc21	726371734	OTDUIBWSBZGHAA-HNNXBMFYSA-N	421.523	-0.216	30	20	HBED	
CCOC(=O)C(=O)N1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	810416140	PMKCOSOTOPEWGO-UHFFFAOYSA-N	408.436	-0.930	30	20	HBED	
Cn1c(N)c(C(=O)COC(=O)c2cnc(C(F)(F)F)c(C#N)c2)c(=O)n(C)c1=O	815479136	VNWJQDNUQWMJCN-UHFFFAOYSA-N	411.296	-0.009	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)NC[C@]3(O)CCS(=O)(=O)C3)C2=O)cc1	1478568605	QFALLKBMPNVTRB-MAUKXSAKSA-N	406.464	-0.492	30	20	HBED	
CC(C)NC(=O)CNS(=O)(=O)CCC(=O)N1CCN([C@H](C#N)C(C)C)CC1	1584574530	RKEOPYMEPAJECV-OAHLLOKOSA-N	401.533	-0.487	30	20	HBED	
C[C@H](Cn1c(C(=O)N2CCCC2)nnc1N1CCO[C@H](C#N)C1)N1CCOCC1	1761390745	ORCQNSFKYZWTDN-HZPDHXFCSA-N	403.487	-0.036	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(CCN(C(=O)Cn3cccc([N+](=O)[O-])c3=O)C2)C1	1782786392	GPNHTGUMBPQHAW-LJQANCHMSA-N	402.407	0.000	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)C3(C(=O)OC)CC3)C2)C1	1783211518	FMDVQPTXEXHGGH-PHWHVTFISA-N	405.451	-0.372	30	20	HBED	
CC(C)n1nc(C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)cc1C(=O)O	1783557226	ISOCYMLIIZKGEE-LJQANCHMSA-N	418.406	-0.306	30	20	HBED	
CNC(=O)CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1ccc(F)c(C#N)c1)C2	1793285568	OBQNLLFJKKBVIW-YVWYUNDQSA-N	402.426	-0.034	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNC(=O)c1cccnc1	1793956277	LXBYBHPLLHVQKI-VYCZESIESA-N	414.462	-0.561	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C(=O)O)ncn1	1794365856	VRTOHPLXZYXTOD-NFFDBFGFSA-N	404.423	-0.031	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCC#N	1795420331	IMICYHVCQBDIMH-ZJOBFFGXSA-N	400.439	-0.512	30	20	HBED	
O=C(CNCP(=O)(O)O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#Cc1ccccc1)C2	1795518024	DEUYWVYVDNCJBS-HGKCTWBKSA-N	421.390	-0.648	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)COc4ccc(O)nn4)C3)C2)C1	1829672074	LJLJFADSVRDSNE-FQEVSTJZSA-N	418.450	-0.016	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)CNC(C)(C)C)C2)C1	1829765066	FQEZEAWHBOXDPQ-IZRJCCQOSA-N	422.526	-0.311	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)CC(C)(C)O)C2)C1	1829765251	OSWDXHYKZHJBPK-PRPIBZDOSA-N	409.483	-0.538	30	20	HBED	
C=CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)NS(=O)(=O)CC)CCO2	1831330263	VJGFXMNRFAFVAP-PBHICJAKSA-N	403.501	-0.653	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(O)cn3)C2)C1	1831391023	DPFYYTNHUNWYSL-QRWLVFNGSA-N	403.435	-0.105	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCN(C)CC3)C2)C1	1831427994	WWCJZWLOCLXKTD-GHTZIAJQSA-N	424.542	-0.719	30	20	HBED	
O=C1CC[C@@H](C(=O)N2CCO[C@]3(COCCN(C(=O)/C=N/N4CCCCC4)C3)C2)N1	1835123484	MRDPWCOFGPRDEH-XAGCGQPSSA-N	421.498	-0.807	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(O)n[nH]3)CCO2)C1	1835857181	OMDPLXVZIFMOGM-UGSOOPFHSA-N	409.443	-0.014	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccncc3=O)CCO2)C1	1839665237	RYCUEPSMCLMDND-OXQOHEQNSA-N	404.467	-0.088	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H]3CCCS3(=O)=O)CCO2)C1	1839779857	QYKOHOSAWCGRMF-RDTXWAMCSA-N	413.496	-0.430	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](COC)NC(C)=O)C2)C1	1839843253	VMUGATNPNLFFPR-XAUMDUMWSA-N	411.499	-0.194	30	20	HBED	
Cn1cc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)c4cc(C#N)c[nH]4)C3)C2)cn1	1840465649	KULKTTVEIQUDJV-FQEVSTJZSA-N	412.450	-0.067	30	20	HBED	
CC(C)(C)OC(=O)N1CC[C@](O)(C(=O)N2CC3(CCCN3C(=O)C#CC(=O)O)C2)C1	1846196895	APHVBWFDIRGJQK-HXUWFJFHSA-N	421.450	-0.350	30	20	HBED	
COCCn1c(N)c(C(=O)CN2CCN(c3cc(C#N)ccn3)CC2)c(=O)[nH]c1=O	25941128	PZBDUWKTHITICF-UHFFFAOYSA-N	413.438	-0.963	30	20	HBED	
CCCn1c(N)c(C(=O)CN2CCN(c3nccnc3C#N)C[C@H]2C)c(O)nc1=O	464860033	YYSWVFNLGWFCRF-GFCCVEGCSA-N	412.454	-0.004	30	20	HBED	
N#C[C@H](c1cccs1)N1CCN(C(=O)CN2CCN(S(N)(=O)=O)CC2)CC1	539362907	XSKCGDATLQJFAK-CQSZACIVSA-N	412.541	-0.722	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2CCCOC)c(=O)n1C	555428396	XJKQTGFZELBCNI-UHFFFAOYSA-N	419.507	-0.664	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)C(=O)N3CCN4CCOC[C@H]4C3)C2=O)cc1	569587309	GUJSSSIXTODMRA-MSOLQXFVSA-N	411.462	-0.682	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@H]2CC(=O)N(C[C@@H]3CCCN3CC)C2)CC1	729628113	UVRXPFTYSNKPQI-ROUUACIJSA-N	403.527	-0.787	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2scnc2C)c(=O)n1CCOC	743727471	BXFKKDMXAYQVLN-UHFFFAOYSA-N	422.532	-0.023	30	20	HBED	
CCOC(=O)CON=C(C(=O)NCC1(O)CCC2(CC1)OCCO2)c1cc[nH]n1	772337661	JAJHNNIQNQWSCP-UHFFFAOYSA-N	410.427	-0.142	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCNC(=O)[C@H]2c2c(C)nc3ccccn23)C1=O	787924635	JFZCXZNYNBCJKJ-MRXNPFEDSA-N	424.417	-0.381	30	20	HBED	
Cn1c(=O)c2cc(C(=O)NS(=O)(=O)CC3(C#N)CCCC3)n(C)c2n(C)c1=O	789466448	COZREBMCIFDZOE-UHFFFAOYSA-N	407.452	-0.281	30	20	HBED	
COCCCNC(=O)[C@H](C#N)C(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C	916870884	ONWAKZZCCZWDAO-CQSZACIVSA-N	412.468	-0.479	30	20	HBED	
CN(C(=O)CNS(=O)(=O)c1ccc(C#N)cc1)[C@H]1CCN(S(C)(=O)=O)C1	1159209143	WWYWEPPHOAGJNK-ZDUSSCGKSA-N	400.482	-0.671	30	20	HBED	
C=CCn1c(COC)nnc1N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	1321260529	ZXMGWCQHBITCCY-ZDUSSCGKSA-N	419.529	-0.751	30	20	HBED	
COC(=O)[C@](C)(CO)NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	1570231102	LYATXAUNTVKEEQ-SFHVURJKSA-N	409.464	-0.001	30	20	HBED	
N#CCC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2n[nH]c3c2CS(=O)(=O)C3)C1	1777712480	VJPJSFHBLBYKPT-RDTXWAMCSA-N	421.479	-0.121	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCO[C@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1	1779139164	PMWORELBQXBDMD-UFPODPAQSA-N	420.466	-0.321	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1cnn(-c3cccnc3)c1)CCO2	1783557909	SAABREJHPOXYRN-HXUWFJFHSA-N	409.402	-0.201	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCS(C)(=O)=O)[C@H]2C1	1791768892	ZWONSYXMJQUJEJ-UGUYLWEFSA-N	400.497	-0.561	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CS(=O)(=O)CC	1793317961	CDFHMRYEHMRUFK-HLPPOEQASA-N	402.513	-0.416	30	20	HBED	
Cn1cnc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/O[C@H]2CCCCO2)C3)n1	1794591662	SBYDQTUREFCNDR-GKJADIDASA-N	406.443	-0.453	30	20	HBED	
C#CCCC(=O)NC[C@@H]1CCN(C(=O)c2cc(=O)n3[nH]nnc3n2)[C@H]1c1cccnc1	1814103528	POPLWQRBQVRZJX-KSSFIOAISA-N	420.433	-0.059	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3oncc3C)C2)C1	1829768706	FUFZJIIBPLZMIZ-FBQMEGEOSA-N	418.450	-0.089	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3C)C2)C1	1832458189	FEOJUVGCIRHVJR-HNAYVOBHSA-N	411.524	-0.017	30	20	HBED	
N#CCCC(=O)NC1CCN(C2CCN(C(=O)CN3C(=O)C=CC3=O)CC2)CC1	1834607527	WHRXWVMAORGPOE-UHFFFAOYSA-N	401.467	-0.213	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCCC3=O)CCO2)C1	1835406348	ZOZCAPISMCWZEG-OXJNMPFZSA-N	409.483	-0.344	30	20	HBED	
CC(C)[C@@H](O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835674717	FKSFXQHXJZOLEF-UZLBHIALSA-N	410.515	-0.258	30	20	HBED	
O=C(/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3CC3)C2)C1)NC1CC1	1837247010	KSWVOOYAFDVPTF-RFFSMVSESA-N	401.463	-0.309	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccc(C#N)c3)C2)C1	1839163457	MCNLLPZVLOTOPS-QRWLVFNGSA-N	400.435	-0.237	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC(F)(F)C3)C2)C1	1840040791	YIWIZODJLYNPGT-CXAGYDPISA-N	400.378	-0.034	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)c3ccc4nc[nH]c4c3)CC2)CCO1	409499652	IFYDKIYZTIOEJL-CQSZACIVSA-N	404.452	-0.210	30	20	HBED	
Cc1nsc(N2CCN(C(=O)CN3CCN(S(C)(=O)=O)CC3)CC2)c1C#N	427579423	UBZXRHHOFZQJBQ-UHFFFAOYSA-N	412.541	-0.451	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)NCCNS(=O)(=O)NC(C)C)CC2)c1C#N	429135795	OYGOPAVQCUIYDC-UHFFFAOYSA-N	412.520	-0.736	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CCN(c2cnccn2)CC1	460614790	PCQGEGOCKJQJTA-UHFFFAOYSA-N	417.433	0.525	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)NCCC(=O)N1CCN(C)CC1	465219813	KOSHFTFFRIIPOJ-OAHLLOKOSA-N	400.487	-0.268	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(NS(C)(=O)=O)cc2OC)C1=O	488704537	RDBFLMAMVQJKCM-UHFFFAOYSA-N	410.408	-0.018	30	20	HBED	
Cc1ccc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CC(=O)N(C)C)c2=O)nc1	610769048	JQUITLDYSXXTIX-UHFFFAOYSA-N	411.487	-0.517	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)N2CCc3cc([N+](=O)[O-])ccc32)CC1	761038473	VMGHVVKBIIHDIV-UHFFFAOYSA-N	407.452	-0.431	30	20	HBED	
C#C[C@H](NC(=O)C(=O)Nc1ccc(CC(=O)NCC(=O)OC)cc1)[C@H]1CCCO1	773792368	IDMKZPIODSMQIS-JKSUJKDBSA-N	401.419	-0.246	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(C(=O)OC)cc2OC)CC1	785486273	HOAKOMAZSZMTMB-UHFFFAOYSA-N	409.464	-0.463	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN(CC(=O)N2CCCC[C@@H]2C)CC1)[C@H]1CCCO1	809306710	UPJZESPPPQZCNQ-OKZBNKHCSA-N	404.511	-0.171	30	20	HBED	
CCS(=O)(=O)NCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)[C@H](C)CC#N	1696503993	LSNNABAGZIITIG-CHWSQXEVSA-N	418.545	-0.142	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](C)NC(=O)NCC)C2)C1	1778948835	KQGCNKMUZYFPLX-WJJDLRKWSA-N	421.498	-0.618	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1CC[C@]2(CN(C(=O)[C@H](C)S)CCO2)C1	1779075050	FRRLLXUJWYZTFZ-PZSREKOKSA-N	402.469	-0.371	30	20	HBED	
N#Cc1ccc(C(=O)N2CC[C@@]3(CN(C(=O)CN(CCO)CCO)CCO3)C2)cc1	1780700697	UQCUBRHRQCJSNT-OAQYLSRUSA-N	416.478	-0.712	30	20	HBED	
COC(=O)c1ccc(CC(=O)N2CC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)s1	1780898272	AQOVLPRAHFUGTB-LJQANCHMSA-N	420.443	-0.005	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(CCN(C(=O)CN3C(=O)C=CC3=O)C2)C1)C(F)(F)F	1784118039	UFXZCMCJHZNQOD-INIZCTEOSA-N	401.341	-0.140	30	20	HBED	
CN(C)C(=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC3(O)CCCCC3)C[C@@H]21	1786741559	SYIPTILFBVBZPE-ULQDDVLXSA-N	405.495	-0.247	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CN1CC(=O)NC1=O)C2	1796042721	LFMDLRULIIQFOO-BTTYYORXSA-N	404.471	-0.542	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](N)Cc1cccnc1	1796397532	RQTHKIWCYYGJMR-UJCHZGTJSA-N	400.479	-0.421	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCOCC3)CCO2)C1	1835393334	SSQVANFJMPRQFA-PKOBYXMFSA-N	415.556	-0.271	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccnn3)C2)C1	1839225076	XFQCVJBZYKHBCY-CRAIPNDOSA-N	408.459	-0.465	30	20	HBED	
NC(=O)CCC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1839864014	UNOLIORIDAIECV-NRFANRHFSA-N	421.494	-0.593	30	20	HBED	
COc1ccc(C(=O)OCC(=O)NCCC#N)cc1S(=O)(=O)N1CCOCC1	10447053	YHYSJRWGRAQUOR-UHFFFAOYSA-N	411.436	-0.097	30	20	HBED	
CC[C@@H](C)NS(=O)(=O)c1cccc(NC(=O)C(=O)NCCn2cnc(C#N)n2)c1	508335071	YCYPWNZJBNRSJF-GFCCVEGCSA-N	419.467	-0.019	30	20	HBED	
N#Cc1ccccc1N1CCN(CC(=O)NC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	513817735	NTTBBJUPDLOVLE-HNNXBMFYSA-N	405.480	-0.307	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)N[C@H](C)COC)sc(=Cc2ccnn2C)c1=O	523463116	NMDVNDUMVJNQFK-CYBMUJFWSA-N	419.507	-0.666	30	20	HBED	
CNS(=O)(=O)[C@H]1CCCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)C1	609594826	JDIMXMFQWJUNBW-HNNXBMFYSA-N	414.509	-0.281	30	20	HBED	
COc1ccc(C=c2sc(=C(C#N)C#N)n(CCNS(C)(=O)=O)c2=O)cc1C	727163796	IQKVJONSCHNVMJ-UHFFFAOYSA-N	418.500	-0.197	30	20	HBED	
C#CCCS(=O)(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	810785835	RZMJMLXQPBVKCN-UHFFFAOYSA-N	413.521	-0.229	30	20	HBED	
CO[C@H](C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1	1554602493	NWNWLZUVKOSFQO-HZSPNIEDSA-N	414.488	-0.625	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)[C@H]3CCCN(S(N)(=O)=O)C3)C2=O)cc1	1626695557	ZALJCZHTBXMSBE-HOTGVXAUSA-N	405.480	-0.309	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2cc3n(n2)CCCO3)C1	1779036432	STQNIOAMROIBAX-FOIQADDNSA-N	416.434	-0.119	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CC[C@@H](N)C(N)=O)[C@H]2C1	1786891484	MXTZGQJYODHOEL-QMHWVQJVSA-N	410.515	-0.868	30	20	HBED	
COCCn1ccc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)n1	1787638283	ZXBPYMNVNYWDTD-DZKIICNBSA-N	404.423	-0.789	30	20	HBED	
O=C(Cn1nccn1)NC[C@@H]1OC[C@@H]2CCN(C(=O)C/N=C/c3ccco3)C[C@@H]21	1789970381	SVROVRKVQOIYKJ-DAOKTODISA-N	400.439	-0.030	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(O)nc(O)n1	1796357325	GZCNMEFOYWOLOW-DRXBFXEBSA-N	420.422	-0.400	30	20	HBED	
CC(=O)NCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@H]1CCCCO1	1797815980	BQIXORUGNZHORI-QTTMVTCUSA-N	410.471	-0.369	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)O)C2	1802128853	UPURZLSAISMNTD-RBGFHDKUSA-N	409.483	-0.127	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCCC2(CCN(C(=O)CN3C(=O)CNC3=O)CC2)C1	1806001724	QNYREVOSPOOQKU-OAHLLOKOSA-N	404.467	-0.192	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831208323	LJRSMNHVWGVYSF-BEFAXECRSA-N	412.508	-0.463	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cccc(O)n3)C2)C1	1831391073	FQCBWNNRLJSMKH-FOIQADDNSA-N	403.435	-0.105	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3)C2)C1	1831406461	QLWMRVDVMYVOCB-OXJNMPFZSA-N	409.483	-0.296	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCN(C)C(C)=O)CCO2)C1	1832286166	RGRXSJRLKOCXMB-JXFKEZNVSA-N	411.499	-0.098	30	20	HBED	
CN(CC(=O)N1CCC(N2CCC(NC(=O)C#CC3CC3)CC2)CC1)C(=O)C(=O)O	1833429379	WZFNQVUPLAJWNG-UHFFFAOYSA-N	418.494	-0.486	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@]2(CN(C(=O)C[C@H](NC)C(=O)O)CCO2)C1	1835763823	NSTRUCTVPARQLK-GUYCJALGSA-N	419.425	-0.283	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3ccc(S(C)(=O)=O)cc3)C2)C1	1839806999	PQIDHAXCSNZBKA-FQEVSTJZSA-N	420.487	-0.278	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3nccc4nc[nH]c34)C2)C1	1840041865	LPXRXEURBCZYLL-IBGZPJMESA-N	413.390	-0.884	30	20	HBED	
CNc1nsnc1C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)S)CCO2	1840155655	BYNXQNXLDYLGIQ-MEBBXXQBSA-N	401.514	-0.032	30	20	HBED	
CN1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)/C=N/O[C@@H]4CCCCO4)C3)C2)C1	1840570724	CEHJKILIWLYHME-JAQBMENVSA-N	424.498	-0.467	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc(S(C)(=O)=O)c(F)c1)CCO2	1840772435	QWNIAGBKFZZVTH-LJQANCHMSA-N	424.450	-0.068	30	20	HBED	
Cn1c(=O)c2ccc(C(=O)N3CCN(c4cc(C#N)ccn4)CC3)nc2n(C)c1=O	24471154	ONMAWNCHIYWEMA-UHFFFAOYSA-N	405.418	-0.139	30	20	HBED	
CC[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCOCC1	437974197	CHFAZQSXVHKEPL-MRXNPFEDSA-N	408.480	-0.068	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N[C@H]1CC(=O)N(C(C)C)C1=O	460716138	HEHSDVZNCNDBNZ-ZDUSSCGKSA-N	409.406	0.038	30	20	HBED	
COc1ccc(NC(=O)CN2CCOC[C@@H]2C#N)cc1S(=O)(=O)N1CCOCC1	464879425	XYRHKOOFDLJMES-HNNXBMFYSA-N	424.479	-0.121	30	20	HBED	
CN(CC(=O)NC[C@H]1CCN(S(C)(=O)=O)C1)S(=O)(=O)c1ccc(C#N)cc1	510179830	DBBSPFXPNOYMIE-CQSZACIVSA-N	414.509	-0.424	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)NCCCN2CCN(c3ncccn3)CC2)CC1	559607460	MSOUYBCTVPPNHT-UHFFFAOYSA-N	415.542	-0.129	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)CNS(=O)(=O)c3cccnc3)CC2)c1C#N	570980368	VOVLCFGYSVIBMZ-UHFFFAOYSA-N	403.468	-0.378	30	20	HBED	
CS(=O)(=O)NC[C@@H]1CCCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1	582814710	HIBCBWCCPBTSAG-AWEZNQCLSA-N	414.509	-0.376	30	20	HBED	
COCCC(=O)N1CCC(NC(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	589453323	WXCFFVPWQANFBU-UHFFFAOYSA-N	408.480	-0.020	30	20	HBED	
CCNS(=O)(=O)CCNC(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21	742657858	ZRUKFPOFYOFJJX-LLVKDONJSA-N	402.498	-0.441	30	20	HBED	
Cn1cc(S(=O)(=O)NN=C2CCN(Cc3ccccn3)CC2)c(=O)n(C)c1=O	771891354	NEOLPUHPNHVVFU-UHFFFAOYSA-N	406.468	-0.591	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@@H](O)[C@H](O)c2nc3ccccc3s2)CC1	779510978	DJPLDTJUJBWFOL-IRXDYDNUSA-N	402.476	-0.416	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)N2C[C@@H](O)C[C@H]2CO)c1	785341343	UIEGDTNZIXPTAX-NKTUNZBZSA-N	424.479	-0.608	30	20	HBED	
COC(=O)CN1CCN(C(=O)C[C@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1	789909550	UDCRHQJIXUNOCE-ZDUSSCGKSA-N	408.480	-0.179	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCC[S@@](=O)Cc2ccccc2)CC1	805409463	RUGYBCZNCBRJTR-GDLZYMKVSA-N	420.535	-0.502	30	20	HBED	
C[C@@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC(C(N)=O)CC1	913243671	ZYOSHKZDRLZQCO-GFCCVEGCSA-N	422.463	-0.508	30	20	HBED	
C=C[C@@H]1OCCC[C@H]1C(=O)N1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)Cn1cnc(C(N)=O)n1	997030204	SHJZTFBBCXDXEG-MRLBHPIUSA-N	402.455	-0.394	30	20	HBED	
CC(C)C[C@H](NC(=O)CCn1cc(C#N)c(O)nc1=O)C(=O)N1CC[C@H](N(C)C)C1	1141580741	JJBKLZQAXLWUHD-HOTGVXAUSA-N	418.498	-0.096	30	20	HBED	
C[C@H](CC(=O)N1CCN(Cc2nc[nH]n2)CC1)/N=C1/NS(=O)(=O)c2ccccc21	1300326633	VRGDUSOMJGPVKK-CYBMUJFWSA-N	417.495	-0.034	30	20	HBED	
N#Cc1ccc(N2C[C@@H](C(=O)N3CCC[C@@H](CNS(N)(=O)=O)C3)CC2=O)cc1	1319016044	IEUFENCBIRQLBP-GJZGRUSLSA-N	405.480	-0.057	30	20	HBED	
N#C[C@H](C(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1)C(=O)N1CCS(=O)(=O)CC1	1342584976	SHWOSKHIMUGWCU-UKRRQHHQSA-N	404.448	-0.604	30	20	HBED	
C#CCCC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2cc(=O)n3[nH]nnc3n2)C1	1777824505	GTQPYLCBNRSMPC-AUUYWEPGSA-N	413.438	-0.647	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)c3ccc(OC)nn3)C2)C1	1779894850	MTUFZYIDNUSNKP-BPJPHKDRSA-N	415.450	-0.213	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H]2C[C@H](O)CN2)C1	1780601435	HAXITOLZFUFNLB-ZGPJWRFFSA-N	423.510	-0.268	30	20	HBED	
N#CCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CCc4nc(O)nc(O)c4C3)C[C@@H]21	1786364120	QJGSJJKTJXERNC-DUPGQFARSA-N	415.450	-0.114	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1C(=O)CNC1=O	1794008316	UVCZIWWNIJHTQD-GJLBMKCESA-N	403.439	-0.965	30	20	HBED	
NC(=O)[C@@H](N)CCC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)/C=N/O[C@H]1CCCCO1)C2	1796083413	WYGVYGXISHTYHG-MLWPNDLSSA-N	409.487	-0.254	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@]1(NC(=O)OC(C)(C)C)CCOC1	1799333497	JHKWOXRWJPKSLB-FKEXNYPISA-N	407.467	-0.107	30	20	HBED	
CN(CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O)C(=O)c1ccccc1	1800773907	LJUJGTHSIABHRK-CWPLJXCYSA-N	413.430	-0.564	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1CCN(C(=O)CNC(N)=O)[C@@H]1c1cccnc1	1802497834	KSEWNVDABWJVJR-YLRDJVGTSA-N	414.466	-0.386	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@@H](CNC(=O)CN2C(=O)CNC2=O)[C@@H]1c1cccnc1	1804094698	LBJGEFCGGDAUMD-RBOXIYTFSA-N	405.480	-0.043	30	20	HBED	
CN1CCN(CC(=O)N2CC[C@H](CNC(=O)C#CC(=O)O)[C@H]2c2cccnc2)CC1	1812878500	YALTWUDMMLVLBQ-DYESRHJHSA-N	413.478	-0.577	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](S)C(C)C)C2)C1	1831331458	CQZANUZGFNGZEH-WBVHZDCISA-N	422.569	-0.168	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCN(C)C(C)=O)CCO2)C1	1832285627	ISECYCHSOTWENR-JXFKEZNVSA-N	409.483	-0.651	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCOC3=O)C2)C1	1832446594	CLZXZNUEBIYWGL-SFHVURJKSA-N	413.496	-0.186	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccn(C)c1)CCO2	1833848178	WZBRPTSPCJCLDW-NYPGBQQYSA-N	416.478	-0.047	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCOC[C@]3(CN(C(=O)CNC(=N)N)CCO3)C2)cc1	1835565985	CGOGLCCJLWCHFM-HXUWFJFHSA-N	414.466	-0.960	30	20	HBED	
Cc1cc(C)n(CC(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)n1	1840040848	AVRLUUKFGSJITQ-LJQANCHMSA-N	404.423	-0.956	30	20	HBED	
CCNC(=S)NCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840815355	LBELDBIGJFPDME-IBGZPJMESA-N	423.539	-0.379	30	20	HBED	
CCn1cc(C#N)c(=O)n(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)c1=O	10854479	HUXMOSKUUZKCBB-OAHLLOKOSA-N	408.480	-0.140	30	20	HBED	
CCOc1ccc(C#N)cc1NC(=O)C(=O)N1CCN(S(=O)(=O)N(C)C)CC1	144443567	AZNZZCOGQPAOKZ-UHFFFAOYSA-N	409.468	-0.154	30	20	HBED	
CCOC(=O)c1cc(NC(=O)C(=O)N2CCO[C@@H](C#N)C2)cc(S(C)(=O)=O)c1	440444827	KLLYMBXICYOBMV-ZDUSSCGKSA-N	409.420	-0.044	30	20	HBED	
N#Cc1cccc(-c2csc(NC(=O)C(=O)N3CCN4C(=O)C(=O)NC[C@H]4C3)n2)c1	442005245	SHKSGBLKRPFEMV-ZDUSSCGKSA-N	424.442	-0.211	30	20	HBED	
COC(=O)CN(CC#N)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	471160958	IVVRXTNBCPISPI-UHFFFAOYSA-N	419.463	-0.610	30	20	HBED	
COc1ncc(NC(=O)C(=O)N2CCN(c3cc(C#N)ccn3)CC2)cc1C(N)=O	475202301	LUYSIDCCFQSGJX-UHFFFAOYSA-N	409.406	-0.257	30	20	HBED	
C[C@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)N(CCC#N)CCN1CCOCC1	477613394	XMYMQLPPPQMBMT-IBGZPJMESA-N	421.498	-0.324	30	20	HBED	
N#C[C@@H](c1cccs1)N1CCN(C(=O)CN2CCN3C(=O)NC(=O)[C@H]3C2)CC1	492627834	LEIPFOQPEONYSF-UONOGXRCSA-N	402.480	-0.307	30	20	HBED	
CCn1cc(C#N)c(=O)n(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c1=O	515289151	KJEHAWUDRLJXBR-CABCVRRESA-N	424.479	-0.904	30	20	HBED	
CC(C)(C)NS(=O)(=O)CCNC(=O)C(=O)Nc1ccccc1-n1cnc(C#N)n1	519615850	NXNHRYKAMFWZJN-UHFFFAOYSA-N	419.467	-0.088	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1-c1cnn(CC)c1	523576771	DEKSFMKGTAYCFB-UHFFFAOYSA-N	411.491	-0.122	30	20	HBED	
COC(=O)c1cnn(C)c1NC(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	550803568	PXINEVMRPFAXKG-OAHLLOKOSA-N	424.417	-0.066	30	20	HBED	
CN(CC(=O)N1CCC[C@H](CS(N)(=O)=O)C1)S(=O)(=O)c1ccc(C#N)cc1	554297136	ZMAGBQXYXNXACO-AWEZNQCLSA-N	414.509	-0.294	30	20	HBED	
COCCOCCOCCS(=O)(=O)N1CCN(c2nccnc2C#N)C[C@@H]1C	554894916	ZRBNYHJPVCDQBR-HNNXBMFYSA-N	413.500	-0.132	30	20	HBED	
COCCN(C(=O)Cn1cc(C(=O)OC)cc(C#N)c1=O)[C@H]1CCS(=O)(=O)C1	602253471	SDAYRTSLKUCJGE-AWEZNQCLSA-N	411.436	-0.831	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cccc(C(=O)NC3CC3)c2)CC1	728589362	CCRPMNVMPVSTJD-UHFFFAOYSA-N	404.492	-0.366	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2coc3ccccc23)c(=O)n1CC(N)=O	746600305	NOYZQXDKJWUUDW-UHFFFAOYSA-N	408.439	-0.053	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccc(C#N)s2)c1=O	758077929	VGCHLGCMJXSHPM-UHFFFAOYSA-N	410.480	-0.162	30	20	HBED	
CC(C)CN1C(=O)C(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c2ccccc21	771891025	QZNIIVYMFVHVCL-UHFFFAOYSA-N	419.463	-0.231	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)c3cccn(C(F)F)c3=O)C2)C1	1779363721	XHLADUOZRWUMBC-SFHVURJKSA-N	409.345	-0.225	30	20	HBED	
N#Cc1ccc(C(=O)N2CC[C@@]3(CN(C(=O)C[C@H]4NC(=O)NC4=O)CCO3)C2)cc1	1780692984	NCOCFWIDQQJALA-FOIQADDNSA-N	411.418	-0.400	30	20	HBED	
Cc1nn2cc(CC(=O)N3CCO[C@]4(CCN(C(=O)C#CC(=O)O)C4)C3)nc2s1	1783557731	KIZVGSCITHKGEI-SFHVURJKSA-N	417.447	-0.440	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CC[C@H](N)C(N)=O)[C@H]2C1	1786890941	OJKZNWBAKHXZPT-YXMSTPNBSA-N	411.503	-0.640	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCS(C)(=O)=O)C[C@@H]21	1788577330	MEKNBWNOJNZOBK-YHUYYLMFSA-N	416.540	-0.026	30	20	HBED	
CS(=O)(=O)CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/N3CCCCC3)[C@H]2C1	1788601822	ODECGJMGAUSETF-QDFBDRSKSA-N	414.528	-0.518	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1cc([N+](=O)[O-])cn1)C2	1793354959	VGEMLKQALQSHJH-VWPFQQQWSA-N	407.427	-0.028	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1n[nH]cc1[N+](=O)[O-])C2	1797742597	YJOXRVUPZCKNJR-AHHGSBDBSA-N	419.442	-0.007	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2	1801006482	KYOAVRCRDYGDAO-SPLGDIPCSA-N	421.450	-0.096	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1813066689	DCBDYOKBOQCLQN-JSNMRZPZSA-N	417.418	-0.209	30	20	HBED	
NC[C@H](N)C(=O)Nc1nc2c(s1)C[C@H](NC(=O)/C=N/O[C@@H]1CCCCO1)CC2	1817071505	MLEAHADBFVLYRL-AKCCRLQGSA-N	410.500	-0.130	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3cnc[nH]3)C2)C1	1829766167	NXSAJCVDXPJQQC-XQQSMPNESA-N	417.466	-0.733	30	20	HBED	
O=C(C#CC1CC1)NC1CCN(C2CCN(C(=O)CN3C(=O)CNC3=O)CC2)CC1	1833427688	PDIKWHMKRWQMKL-UHFFFAOYSA-N	415.494	-0.477	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCn3ccnn3)C2)C1	1837403294	QTHPYINNQGIXTK-OXQOHEQNSA-N	421.498	-0.302	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCC(OC2CCN(C(=O)[C@@H](N)CN)CC2)CC1	1838075641	YGGFOQPAPZVFCR-KRWDZBQOSA-N	410.515	-0.220	30	20	HBED	
Cc1nc(CC(=O)N2CCOC[C@]3(C2)CN(C(=O)c2cc(C#N)c[nH]2)CCO3)no1	1838732463	SRBOCABFPDEVQD-IBGZPJMESA-N	414.422	-0.110	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3cc[nH]n3)CCO2)C1	1839722308	LZFQWCDPYGMFOF-HXUWFJFHSA-N	420.466	-0.082	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C(=O)OCC)CC1)CCO2	1839759863	OSWJVRPNXSZKDM-UZLBHIALSA-N	422.478	-0.176	30	20	HBED	
Cc1cc(C)n(CCC(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)n1	1840044451	XPJGPKVDYLGFIB-HXUWFJFHSA-N	418.450	-0.566	30	20	HBED	
N#Cc1cccc(CCC(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)CN(CCO)CCO)c1	1847473729	UOJZGISBJMQCBJ-PMACEKPBSA-N	414.506	-0.021	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCOCC2)CCO1	409501394	MIVKZZBNEXWXQT-IRXDYDNUSA-N	408.480	-0.485	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)N2CCN(Cc3ccccc3)[C@@H](C#N)C2)n(C)c1=O	510164135	DNKGIEWBOARBRB-INIZCTEOSA-N	421.461	-0.330	30	20	HBED	
O=C(NCC#Cc1cccc(F)c1)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	512174055	BPXRRAQRMYBLLP-UHFFFAOYSA-N	402.426	-0.110	30	20	HBED	
C[C@H]1CS(=O)(=O)C[C@H]1NC(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2F)n1	584493755	IOTUMXGBDOVXIS-GXFFZTMASA-N	405.411	0.371	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)N2Cc3ccccc3C[C@@H]2C(=O)OC)CC1	728686729	XAFFDRSRVLBSCJ-LJQANCHMSA-N	412.490	-0.520	30	20	HBED	
COCCn1cc(C=c2sc(=C(C#N)C#N)n(-c3ccc(C(N)=O)cc3)c2=O)cn1	743726002	AEIZWERRXVVEME-UHFFFAOYSA-N	420.454	-0.133	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(Br)cn1	794523157	JAKBIOTZJQHVFL-UHFFFAOYSA-N	416.257	-0.056	30	20	HBED	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@H]2CCN(O)C2=O)o1	820173808	DAXXVVAMVLVBDH-QWRGUYRKSA-N	415.424	-0.284	30	20	HBED	
COC(=O)[C@@H]1CN(C)CCN(C(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)C1	1162060187	OWOTWBKFCPNSIN-UKRRQHHQSA-N	408.480	-0.212	30	20	HBED	
COCCn1ccc(C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)C#CC(=O)O)C3)n1	1778247125	RIKBVZZSURMSSZ-OXQOHEQNSA-N	418.450	-0.255	30	20	HBED	
CC(C)(C#N)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H](O)N2CCOCC2)C1	1779409687	CHTVWEOMHUEAKO-WRWLIDTKSA-N	408.499	-0.299	30	20	HBED	
CN1CCN(C2(C(=O)N3CC[C@]4(CN(C(=O)C5(C#N)CC5)CCO4)C3)CC2)CC1	1781107692	UQDVWHRCFBJMLQ-HXUWFJFHSA-N	401.511	-0.100	30	20	HBED	
C#CCCC(=O)N1CC[C@@]2(C1)CN(C(=O)C1CCN(S(C)(=O)=O)CC1)CCO2	1785426362	WDKBMJKGCCFVNM-LJQANCHMSA-N	411.524	-0.099	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1C(=O)Cc3ccccc3C1=O)C2	1800451035	SUQPPYRQUQWXDN-VPTLXERWSA-N	409.442	-0.176	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1ON=C(c3ccccc3)O1)C2	1800777529	YWOOXEJGTMGQDB-HXFPYSNGSA-N	413.386	-0.601	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)CN4CCSCC4)CCO3)C2)CC1	1829710652	GYDBUDFPJBLLCU-IBGZPJMESA-N	408.524	-0.205	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@@H]2CNC(=O)O2)CCO3)c1	1831571832	NVXDYUNIAMIMIV-KSSFIOAISA-N	403.395	-0.935	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)c4cc(O)nc(O)c4)C3)C2)CC1	1835342515	UDHIFEVCWKCYJX-IBGZPJMESA-N	402.407	-0.133	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3c(C)noc3N)CCO2)C1	1835621479	IUWFLFHFEAEYCV-KUHUBIRLSA-N	406.439	-0.326	30	20	HBED	
NC[C@H](N)C(=O)N1CCC(N2CCC(NC(=O)/C=N/N3CCCCC3)CC2)CC1	1835731451	OEJHZOXAZSKXSU-FSTGKYBXSA-N	407.563	-0.684	30	20	HBED	
C[C@@H](Oc1ccccn1)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044082	KAOLAVXPOSHRSH-QRWLVFNGSA-N	417.418	-0.607	30	20	HBED	
Cc1ncc(CC(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)s1	1840044242	RSPIBHCNXHJLMD-SFHVURJKSA-N	407.448	-0.462	30	20	HBED	
CC(C)(C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)c1ccccn1	1840330121	LYSVBCZBKFBROU-NRFANRHFSA-N	415.446	-0.096	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840812168	CWMBDODGRCENAC-SFHVURJKSA-N	413.496	-0.429	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CC3(CCCN3C(=O)c3cc(=O)n4[nH]nnc4n3)C2)c1	1843235203	LDDYGJCQLCUDSA-UHFFFAOYSA-N	422.380	-0.046	30	20	HBED	
N#CCc1ccc(C(=O)N2CCCC23CN(C(=O)CN(CCO)CCO)C3)cc1	1845412800	AHIZNIYJYUPRBX-UHFFFAOYSA-N	400.479	-0.144	30	20	HBED	
CC(C)(C)n1cc(C#N)c(NC(=O)C(=O)N(CCC#N)CCN2CCOCC2)n1	446525877	CFSKSYFSZFRYAS-UHFFFAOYSA-N	401.471	0.523	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)N1CCC[C@]3(CCCCO3)[C@@H]1C#N)c(=O)n2C	505840091	WKTAVDXYUQMRLO-ORAYPTAESA-N	400.439	-0.112	30	20	HBED	
CN(C)C(=O)CN1CCN(C(=O)CN2C[C@@H](C#N)[C@]3(C2)C(=O)Nc2ccccc23)CC1	513676633	IENBKQZUPXVNCO-ZHRRBRCNSA-N	424.505	-0.436	30	20	HBED	
COc1cc(OC)c(OC)cc1CNC(=O)CN(CC#N)S(=O)(=O)N(C)C	569991448	AAVBYXHJXOSPIH-UHFFFAOYSA-N	400.457	-0.039	30	20	HBED	
C[C@@H]([C@@H](C)NC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1)N1CCOCC1	572746918	UBUBXSRFGZLWEH-CVEARBPZSA-N	400.483	-0.173	30	20	HBED	
N#Cc1cc(NC(=O)C(=O)N2CCN3C(=O)C(=O)NC[C@H]3C2)ccc1Br	590249791	DHUXHVGQPHLZNK-NSHDSACASA-N	420.223	-0.572	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC(NS(=O)(=O)CCC)CC2)C1=O	623220067	BFMDTSTZHWJBSB-UHFFFAOYSA-N	400.457	-0.716	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)NCC[S@](C)=O)cc1	737296824	MKMJKXFWBCRTKR-DPYYHXFJSA-N	414.509	-0.067	30	20	HBED	
C[C@H](C(=O)[C@@H](C#N)C(=O)N1CCS(=O)(=O)CC1)n1nnc(-c2ccccc2)n1	744131561	YJCTZRAPXHOWCE-TZMCWYRMSA-N	402.436	-0.133	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cnc(CC)s2)c1=O	758078192	JFKBOOYETXVMAI-UHFFFAOYSA-N	402.501	-0.172	30	20	HBED	
CN1CCN(C(=O)CN(C)C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CC1	760786536	VHNXEAHSTNNJQB-UHFFFAOYSA-N	421.523	-0.262	30	20	HBED	
C=Cn1cc(C=c2sc(=C(C#N)C(=O)NCCOC)n(CCOC)c2=O)cn1	772278792	NPKZCLXRKDHJMS-UHFFFAOYSA-N	403.464	-0.881	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)Cc2ccc(S(=O)(=O)CCO)cc2)CC1	1319730117	QTJDUFRELLPHPL-UHFFFAOYSA-N	421.519	-0.721	30	20	HBED	
Cn1cc([C@@H]2C[S@@](=O)CCN2C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)cn1	1447662820	WTZJSTKKQWLSQO-OQRWROFFSA-N	421.504	-0.098	30	20	HBED	
CC[S@](=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1	1729244001	LEOZCAGPOYSHCT-DSGZJRDPSA-N	401.514	-0.322	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1C[C@]1(O)CCOC1	1761235471	AKKZMRDUWDACEE-HNAYVOBHSA-N	403.487	-0.256	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2CCS(=O)(=O)CC2CC2)CCO1	1770747692	JITNLNSZWRYXND-ZIAGYGMSSA-N	408.484	-0.217	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](O)NC(=O)OCC)C2)C1	1778785854	SENGKXMJUGBEAK-CKFHNAJUSA-N	413.471	-0.546	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](N)Cc3cccnc3)[C@H]2C1	1787472677	AYFRRTIFEINZDZ-JBDAPHQKSA-N	414.506	-0.031	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCC#N)C[C@@H]21	1788639391	BLRNVJFBTXZOJK-LUKYLMHMSA-N	409.439	-0.235	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(N3CCN(C)CC3)CC1)C2	1793358794	CEBCGPQHSMDYPQ-OKYOBFRVSA-N	420.554	-0.053	30	20	HBED	
N#Cc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C[C@@H]2NC(=O)NC2=O)cc1	1793943404	KPGZNVAQUFDHPG-IVSAIRAKSA-N	411.418	-0.640	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1CCN(C(=O)CNC(=N)N)[C@@H]1c1cccnc1	1802480239	FJUATZONLYODPD-YLRDJVGTSA-N	413.482	-0.571	30	20	HBED	
C[C@@H](S)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)CN(CCO)CCO)CC2	1826027702	LCBXNAUXVOZVSF-MNOVXSKESA-N	402.542	-0.340	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cc1	1829907347	JIGOZCUOZGOICV-NRFANRHFSA-N	411.414	-0.355	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3nc[nH]c3[N+](=O)[O-])C2)C1	1831393515	NCUFFVHOVCMBIB-ACJLOTCBSA-N	421.410	-0.574	30	20	HBED	
O=C(NC1CCN(C2CCN(C(=O)C#CC3(O)CCCCC3)CC2)CC1)C(O)O	1833221124	MLBKXRLHFNBHLG-UHFFFAOYSA-N	407.511	-0.433	30	20	HBED	
Cn1nncc1C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1833231978	HGRKKJFUIPZILQ-MRUVXERFSA-N	419.486	-0.643	30	20	HBED	
COCCOCC(=O)N1CCO[C@@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1835242308	STJGWZQXLHJHAZ-YUSOBQLHSA-N	423.466	-0.182	30	20	HBED	
COC(OC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835674651	BEOBZNNUNNZBMX-IBGZPJMESA-N	412.487	-0.656	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](O)NC(=O)OCC)CCO2	1837211850	VTUVIHBHFIJIRV-DOXZYTNZSA-N	413.471	-0.281	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3noc(C)n3)C2)C1	1837393126	KXHJZOJJIPPYEN-MGPUTAFESA-N	422.482	-0.050	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)c3c[nH]c(=O)cn3)CCO2)C1	1838634114	YFJWAXYKTUFKQE-MAUKXSAKSA-N	410.496	-0.206	30	20	HBED	
CC(=O)NCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc(C#N)cc1)CCO2	1838953230	SDASQMWXOAMUSP-FQEVSTJZSA-N	400.435	-0.236	30	20	HBED	
Cc1nc(N)sc1C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041661	ACTUTQRRVZBTKI-KRWDZBQOSA-N	408.436	-0.808	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](O)CCSC)CCO2)C1	1840194992	LLAPFBHNIXHXQY-MDZRGWNJSA-N	414.524	-0.405	30	20	HBED	
COC(=O)NCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1840321310	TXUWNVYYIRPGAX-GOSISDBHSA-N	405.411	-0.688	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)n3cccn3)CCO2)C1	1840438542	FMILSPBDKXQBSK-SQGPQFPESA-N	404.467	-0.061	30	20	HBED	
C[C@H](Oc1cccnc1)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840454559	JQSAJMLHWJAWBK-MGPUTAFESA-N	417.418	-0.607	30	20	HBED	
COC(=O)c1cc(NC(=O)Cn2c(=O)c(C#N)cn(C)c2=O)cc(C(=O)OC)c1	11459002	NMTVAGWEGMHFQW-UHFFFAOYSA-N	400.347	-0.369	30	20	HBED	
C[C@H](C(=O)N1CCCC1)N1CCN(C(=O)C(=O)Nc2ccn(CCC#N)n2)CC1	446989131	CBRWBEUGBCWJFX-OAHLLOKOSA-N	401.471	-0.110	30	20	HBED	
CN(C[C@@H](O)CN1CCOCC1)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	488283143	SPQLBTYAQFARSC-MOPGFXCFSA-N	415.494	-0.006	30	20	HBED	
C[C@H](CC#N)N(C)S(=O)(=O)N(CCCN1CCOCC1)[C@@H]1CCS(=O)(=O)C1	509409639	GLFLTJWKPHIHDI-HZPDHXFCSA-N	422.573	-0.323	30	20	HBED	
N#CCNC(=O)CNC(=O)NC1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	511907087	RMHPCWBNBMCSHV-INIZCTEOSA-N	401.423	-0.244	30	20	HBED	
Cc1noc(CN2CCN(C(=O)CNS(=O)(=O)c3cccc(C#N)c3)CC2)n1	575625136	MVWACCCZJVAVOO-UHFFFAOYSA-N	404.452	-0.128	30	20	HBED	
CCCCNC(=O)C(C#N)=c1sc(=Cc2cccc(F)c2)c(=O)n1CC(N)=O	608911550	IXJWDBNOSBKXTL-UHFFFAOYSA-N	402.451	-0.046	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2[nH]c(C)c(C(=O)OCCOC)c2C)CC1	728531191	BVXPFDCTGZVOAJ-UHFFFAOYSA-N	404.467	-0.058	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@H](Cc2ccc(F)cc2)n2nnnc2C)CC1	728531224	DLAJFYJCCZOEHZ-SFHVURJKSA-N	413.457	-0.202	30	20	HBED	
CC(C)NS(=O)(=O)CCNC(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21	742595167	JVHNFGGTEVMZIE-GFCCVEGCSA-N	416.525	-0.052	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)C(=O)Nc2ccc(OC)c(-n3cnnn3)c2)CC1	743901026	WWRCUKAUOKTHFM-UHFFFAOYSA-N	411.422	-0.403	30	20	HBED	
C[C@H](CC(=O)NS(=O)(=O)[C@H]1CCOC1)/N=C1/NS(=O)(=O)c2ccccc21	744137309	PMULQANNKPWTNW-MNOVXSKESA-N	401.466	-0.261	30	20	HBED	
C[C@@H](O)C(=O)N1CCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CC1	766024219	XIOCVKJPLXTGAQ-CYBMUJFWSA-N	408.480	-0.443	30	20	HBED	
CC(=O)N1CCN(C(=O)COC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	769641136	NHEFRXHYRMAUDM-UHFFFAOYSA-N	408.436	-0.930	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCSCC2)sc(=Cc2cnn(C=C)c2)c1=O	772331787	RKQOYOJDBFJKNW-UHFFFAOYSA-N	411.512	-0.082	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN(S(=O)(=O)CC)C[C@H]1C)c1cc[nH]n1	805365212	JIZZWURAETXHAX-GFCCVEGCSA-N	415.472	-0.424	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)C(=O)N2CCN(c3ccccc3)CC2)CC1	812499206	HYAQRDHFGXRUTC-UHFFFAOYSA-N	411.506	-0.381	30	20	HBED	
CN(C)S(=O)(=O)CCS(=O)(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	820774211	YJNDEDPRCLVSEX-UHFFFAOYSA-N	400.526	-0.103	30	20	HBED	
COCCCNC(=O)[C@H](C#N)C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	916871907	YTNSALBPVQOVLE-OAHLLOKOSA-N	422.463	-0.718	30	20	HBED	
CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1729205431	KCDDDYPFWCJYMG-GJZGRUSLSA-N	421.527	-0.160	30	20	HBED	
CN1N=C(C(=O)N2CCO[C@]3(CCN(C(=O)/C=N/N4CCCCC4)C3)C2)CCC1=O	1779014278	DEZOHKNTYSLRRP-DZSVRRGNSA-N	418.498	-0.104	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H]3CCC(=O)N3C)C2)C1	1781369989	RMZSSICJYZBLRP-YWZLYKJASA-N	407.467	-0.054	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H]3CCC(=O)NC3)[C@H]2C1	1783628658	XCEOTABZGQMIBK-QAETUUGQSA-N	419.526	-0.226	30	20	HBED	
C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H]3CCc4nc(O)nc(O)c4C3)[C@H]2C1	1785331651	BQDUZADDCXEDHP-DUPGQFARSA-N	400.435	-0.394	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](O)NC(=O)OCC)[C@H]2C1	1788469921	RKSASUZOGVBIFO-WNZSCWOMSA-N	411.455	-0.931	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)NC(C)=O)[C@H]2C1	1790861387	HTWJVVZZNGQOEQ-IXRBVNLISA-N	406.483	-0.651	30	20	HBED	
C=CCC(F)(F)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CC(=O)NC3=O)C[C@@H]21	1790876941	ODHWLJVSVAZKSH-AVGNSLFASA-N	414.409	-0.271	30	20	HBED	
CC(C)[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nccnc1C(N)=O)C2	1793383264	RTHOAHLNCGVVIZ-OXIQGZBJSA-N	407.496	-0.267	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(O)nc(O)n1	1796795022	IHNYELFNJJFUNM-OCTHFLHNSA-N	401.423	-0.002	30	20	HBED	
CN(CC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)C(C)(C)NCCC#N)C2)C(=O)C(=O)O	1801326835	XRWSIKVHZAQKMO-BTTYYORXSA-N	407.471	-0.551	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CCC(=O)NC3)CCO2)C1	1829946805	SCHCCEYDIXUIEX-JXXFODFXSA-N	409.483	-0.440	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@@]2(CN(C(=O)CCN3C(=O)C=CC3=O)CCO2)C1	1832015410	ROSPAEFOTOZZNR-HXUWFJFHSA-N	418.450	-0.692	30	20	HBED	
C#CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)[C@@H]3CNC(=O)O3)CC2)CC1	1833465276	UVGHDPGXHQSOSA-PBHICJAKSA-N	406.483	-0.295	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccc(O)nn3)CCO2)C1	1833827649	HIPIXYDGXQTPOM-IFXJQAMLSA-N	404.423	-0.710	30	20	HBED	
COc1ccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)nn1	1835344575	LGBMZKKTYAIAHT-IBGZPJMESA-N	401.423	-0.141	30	20	HBED	
CN(C)C(=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1835431211	HFEGZMCZJRZKCW-FUNKKEAFSA-N	409.487	-0.997	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCC(=O)N3)C2)C1	1837397743	SQBSRSREBOELAC-QEEYODRMSA-N	409.483	-0.706	30	20	HBED	
CC(=O)NCC(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837446719	NOLFAHHBANHBTD-CIPMJJFUSA-N	409.487	-0.949	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3C)C2)C1	1839226210	IRKKFGYBCZGEBH-FTRWYGJKSA-N	424.498	-0.136	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)COC3CCCCC3)C2)C1	1840039787	HREVQRRDIWNFNF-FQEVSTJZSA-N	408.451	-0.120	30	20	HBED	
COc1cc(F)ccc1C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840043997	HEKKCMNKJDVAIM-HXUWFJFHSA-N	420.393	-0.008	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)Cc3ccccc3O)C2)C1	1840044350	FCPKLBHHQDFULM-HXUWFJFHSA-N	402.403	-0.521	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)N3CCN(C)CC3)C2)C1	1840168947	AHNPCIPDSDFZTH-DENIHFKCSA-N	420.554	-0.118	30	20	HBED	
C=CCC(=O)N1CC2(CCCN2C(=O)[C@H]2CSCN2C(=O)[C@@H]2CCC(=O)N2)C1	1845874526	LRWRVXCOAJFBKO-UONOGXRCSA-N	406.508	-0.054	30	20	HBED	
COC[C@@H](C)NC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1	25389639	RAOYKFWPHPUUCJ-CQSZACIVSA-N	423.495	-0.275	30	20	HBED	
Cc1ccc(C#N)cc1NC(=O)C(=O)N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1	467130495	SKMXZGSLNHIXDA-UHFFFAOYSA-N	411.422	-0.706	30	20	HBED	
CNS(=O)(=O)c1cccc(NC(=O)CNS(=O)(=O)N(C)[C@@H](C)CC#N)c1	509360625	MFFFHMVCLLXNNV-NSHDSACASA-N	403.486	-0.398	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NC[C@@H]1CCCCN1S(=O)(=O)N(C)C	563472996	DPZNRAJGFNBNKV-AWEZNQCLSA-N	411.550	-0.656	30	20	HBED	
C#CCNC(=O)CN1CCN([C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1	728572820	FCEXXTRFGNZFAF-CQSZACIVSA-N	407.496	-0.972	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2nc3ncc(Br)cn3n2)CC1	733149155	ZQSHAPOEDCZVDZ-UHFFFAOYSA-N	420.271	-0.216	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2sc(C)nc2C)c(=O)n1CCOC	736585629	VKMKPRRPSLXVDC-UHFFFAOYSA-N	422.532	-0.105	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)NCc2nn[nH]n2)cc1	737268512	KLDTVEVNRILTLX-MOSHPQCFSA-N	406.428	-0.733	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cnn(C(C)C)c2)c1=O	758079839	SFYXHJWCEKKTQN-UHFFFAOYSA-N	411.487	-0.318	30	20	HBED	
Cn1cnc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1	811227100	CGPINHVPRUYPBJ-UHFFFAOYSA-N	417.447	-0.018	30	20	HBED	
C=C(C)CN(CC)C(=O)[C@H](C)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	920409329	ZECKLXDQJXHISA-JKSUJKDBSA-N	421.585	-0.066	30	20	HBED	
N#CCCN(C(=O)CN1CCN([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1)c1ccccc1	1320120332	SFARGYBOIAYWOZ-MSOLQXFVSA-N	406.508	-0.291	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CCCn1cccn1	1761502746	RTAUEDQWOBGTGU-KBPBESRZSA-N	408.488	-0.096	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)CCN3C(=O)C=CC3=O)CCO2)C1	1778968149	NFGIVWOJKOBIMD-BTYIYWSLSA-N	419.478	-0.296	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(CCN(C(=O)CN(CCO)CCO)C2)C1	1783251078	DQMLRCHYGFOOHS-GOSISDBHSA-N	401.529	-0.978	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1ncn(-c3ccccc3)n1)CCO2	1783561948	RGLSGRYOQAXLOO-FQEVSTJZSA-N	409.402	-0.201	30	20	HBED	
C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@@H](O)CNC(=O)OC(C)(C)C)C[C@@H]21	1790792956	GUIMSKAQQLJVTB-FZKCQIBNSA-N	409.483	-0.125	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CSCC(=O)O)C2	1795601254	YBSHIYZOBOWBGG-YWVIFJGQSA-N	412.512	-0.324	30	20	HBED	
Cc1noc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/N2CCCCC2)C3)n1	1795817219	YUNHVJZQIJIFBI-VCENASEYSA-N	404.471	-0.018	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](S)C(C)C)C2	1797584062	MVDAUAQFVYMWAO-WHRXGGIHSA-N	403.501	-0.405	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc(OC)nn1	1798369504	DRZJEECVUMPMCV-OUHLQUODSA-N	415.450	-0.453	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@H](CNC(=O)CCN2C(=O)C=CC2=O)[C@H]1c1cccnc1	1803917933	TWXMGAJCCHYHAP-YCRPNKLZSA-N	424.413	-0.510	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)Cn1cc([N+](=O)[O-])cn1)CC2	1825663521	HYNNGLWPYBPQMH-SECBINFHSA-N	418.391	-0.052	30	20	HBED	
CCOc1ncccc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1829543449	IYCKONFOEHNXGY-HXUWFJFHSA-N	417.418	-0.362	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3noc(C)n3)CCO2)C1	1832920799	KNUOSZRAGKJUQH-KUHUBIRLSA-N	408.455	-0.032	30	20	HBED	
Cc1nnc(CCC(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)s1	1833023938	YDFJNSSHVAUOHV-GOSISDBHSA-N	422.463	-0.676	30	20	HBED	
CC(=O)NCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C/N=C/c1ccco1)CCO2	1837565287	QZQCZRMFPJFJCE-XACCNFBGSA-N	420.466	-0.319	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3n[nH]cc3[N+](=O)[O-])CCO2)C1	1837792899	MBLIACPTNFFXAJ-SCLBCKFNSA-N	421.410	-0.574	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3nccnc3C)CCO2)C1	1838210097	BYSHAQHHNDPQFQ-UZLBHIALSA-N	402.451	-0.107	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCCC3=O)C2)C1	1839224808	ZBFLUYRGVKQVIZ-UZLBHIALSA-N	424.498	-0.134	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3C(=O)CNC3=O)C2)C1	1839839358	YUVLIOUORFEQGD-IFXJQAMLSA-N	408.455	-0.793	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cc(Cl)cn3)C2)C1	1840041753	GTONPCWDRXVTEA-KRWDZBQOSA-N	410.814	-0.919	30	20	HBED	
N#Cc1ccc(Cl)c(NC(=O)C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)c1	447233031	XIDMTAJKKHDQOK-UHFFFAOYSA-N	402.802	-0.492	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	465132938	TVPLFGRTQRBNPE-LBPRGKRZSA-N	420.433	-0.355	30	20	HBED	
C=CCc1ccccc1OC[C@H](O)CN1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1	498988319	ASYIQMUWXWJJGF-QYZOEREBSA-N	410.536	-0.070	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)N1C[C@H](C[C@@H]2COCC(=O)N2)c2ccccc21	499834559	AJOFYSLLNZEWLG-UONOGXRCSA-N	400.435	-0.560	30	20	HBED	
CN1CCN(S(=O)(=O)c2ccc(=NCCCc3[nH]nc(N)c3C#N)[nH]c2)CC1	501840082	XWNAGSJZJDIDHQ-UHFFFAOYSA-N	404.500	-0.339	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)cc1Cl	508150762	UEUABYACXBUHKF-HUUCEWRRSA-N	419.912	-0.012	30	20	HBED	
CNC(=O)Cn1cc(NC(=O)C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)cn1	532996484	XSQKHLLOULFVTF-UHFFFAOYSA-N	413.413	-0.073	30	20	HBED	
Cn1cc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cncc(C#N)c3)CC2)cn1	584082933	RWKSVVLKTZZZGO-UHFFFAOYSA-N	410.481	-0.182	30	20	HBED	
C[C@@H](C(=O)N(C)CCC#N)N1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1	603581381	WNQPSTNIUBDODK-OAGGEKHMSA-N	401.533	-0.281	30	20	HBED	
CN(C)C(=O)Cn1c(=C(C#N)C(=O)N2CCCC2)sc(=Cc2ccccn2)c1=O	604269865	GTLVJZPHQUQHKL-UHFFFAOYSA-N	411.487	-0.482	30	20	HBED	
CC(C)(C)n1cc(C=c2sc(=C(C#N)C#N)n(CCS(C)(=O)=O)c2=O)cn1	729672772	HTWVZAUYFNZMES-UHFFFAOYSA-N	405.505	-0.067	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NC)sc(=Cc2ccc(OCC(=O)OC)cc2)c1=O	782250232	QDEZYUMVPKYXJQ-UHFFFAOYSA-N	411.439	-0.656	30	20	HBED	
C[C@H]1C(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC[C@H](C(=O)O)C1(C)C	814883541	QVMQQQFLXHUBHE-VHSXEESVSA-N	400.457	-0.125	30	20	HBED	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N[C@@H]2CCCN(O)C2=O)c1	816757229	OIBFDEHPGMWZNL-CYBMUJFWSA-N	400.457	-0.625	30	20	HBED	
Cn1c(N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c(C#N)c(=O)n(C)c1=O	917079763	DRBNHHMRJFYEMM-UHFFFAOYSA-N	414.447	-0.773	30	20	HBED	
CS(=O)(=O)c1ccc([C@@H]2CN(S(=O)(=O)N3CCO[C@H](C#N)C3)CCO2)cc1	1665225587	XIQRGOKGDPNITH-ZBFHGGJFSA-N	415.493	-0.067	30	20	HBED	
N#C[C@H]1CN(c2nnc(-c3cccnc3)n2C[C@@]2(O)CCS(=O)(=O)C2)CCO1	1731189716	NCKFIXHXMQROIK-YOEHRIQHSA-N	404.452	-0.382	30	20	HBED	
C[C@@](O)(C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1)C(F)(F)F	1782010778	DRSMTMVCPROFPT-HFBAOOFYSA-N	406.357	-0.098	30	20	HBED	
Cn1nncc1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1794228333	PXPBOPAYQOKQSA-XXRLKRQCSA-N	406.443	-0.453	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1ccncc1=O)C2	1799397734	VLYFAWHKNWHATI-ZXFNITATSA-N	405.455	-0.366	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNC(=O)C(F)(F)F	1801031727	YSMBQHQSXNPZKW-FMSGJZPZSA-N	407.389	-0.154	30	20	HBED	
N#CCCC(=O)N[C@@H]1CCc2nc(NC(=O)c3cc(=O)n4[nH]nnc4n3)sc2C1	1816670733	ZMTAVFIVFCPQBD-MRVPVSSYSA-N	413.423	-0.201	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)Nc1cc([C@@H]2CCCCN2C(=O)C#CC(=O)O)[nH]n1	1819243969	MUVXHCGQSNLFAT-ZBEGNZNMSA-N	407.383	-0.446	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)N3C[C@@H]4C[C@H]4C3)C2)C1	1831395972	DUBUMBXEKMPXTJ-PQTWGXLHSA-N	419.522	-0.179	30	20	HBED	
N#CCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc4c(n3)OCCO4)C2)C1	1834757871	ALFYUASGADANLC-IBGZPJMESA-N	402.407	-0.164	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3cc[nH]n3)C2)C1	1835682658	PDBZNFBQYZTFNV-HXUWFJFHSA-N	418.498	-0.310	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1c[nH]c(=O)cn1)CCO2	1838633512	CLELYLHBSDEKKS-HXUWFJFHSA-N	420.466	-0.177	30	20	HBED	
CN(C)c1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1	1840042995	AYASEUHDRKLNKT-NRFANRHFSA-N	415.446	-0.089	30	20	HBED	
O=C(Nc1cccc(C#Cc2ccccn2)c1)C(=O)N1CCN2C(=O)C(=O)NC[C@H]2C1	442013737	RSELRAXCUAWEOF-SFHVURJKSA-N	417.425	-0.411	30	20	HBED	
CCN(CCCNC(=O)C(=O)Nc1cnn(-c2ncccc2C#N)c1)S(C)(=O)=O	460587206	YSVOFXCXQHLMOM-UHFFFAOYSA-N	419.467	-0.135	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)NCCNS(=O)(=O)c1cccnc1	543753445	QYVNMZCDCAGPRM-UHFFFAOYSA-N	406.472	-0.189	30	20	HBED	
C=C(C)CN1CCC(NC(=O)C(=O)N2CCC[C@@H](CNS(C)(=O)=O)C2)CC1	561441715	USFQVSDZTCERQG-HNNXBMFYSA-N	400.545	-0.069	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@@H]2CCC(=O)N[C@H]2c2cnn(CC)c2)C1=O	580629519	WCLGPYMTHUFOFR-VYDXJSESSA-N	416.482	-0.416	30	20	HBED	
CNC(=O)CCn1c(-c2ccc(C#N)cc2)nnc1N(C)CCNS(C)(=O)=O	1517589116	LUTPYNIQNRHZEP-UHFFFAOYSA-N	405.484	-0.062	30	20	HBED	
Cc1cccc(-c2nnc(N3CCO[C@H](C#N)C3)n2C[C@]2(O)CCS(=O)(=O)C2)n1	1612213047	YLVREYWIJFMKLF-RDTXWAMCSA-N	418.479	-0.073	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1CCNS(C)(=O)=O	1692539671	ORDOEKAPSGLUHK-AWEZNQCLSA-N	424.531	-0.858	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(CCN(C(=O)CN3CCN(C(C)=O)CC3)C2)C1	1778359797	YCZFWFOUWMZOKL-OAQYLSRUSA-N	404.511	-0.216	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)N1CC[C@@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1779069873	YWRFGJWFFRQZOT-DNVCBOLYSA-N	409.439	-0.139	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)COCCO)C[C@@H]21	1788660418	NUAUMDSNPYHKNV-JVCKLDHCSA-N	413.471	-0.496	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2nc3ncccn3n2)c1	1796958688	IFJGFLMFXXLIKW-AGGWBTHJSA-N	406.406	-0.159	30	20	HBED	
N#Cc1cc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@H]2CNC(=O)C2)C3)ccc1F	1799326781	FXRRQVNIQKAOBO-IHSNIMORSA-N	414.437	-0.034	30	20	HBED	
COc1cncc(CCC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)c1	1800773706	QXTOEWAXYNLYTR-YVWYUNDQSA-N	401.419	-0.300	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(-n3ccnc3)ccn1)C2	1800777816	FFNROFRLYKONGE-HBCWATKFSA-N	409.402	-0.442	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3n[nH]c(C)c3F)C2)C1	1831392057	ZHIBCZPTAXAIQL-IFXJQAMLSA-N	408.430	-0.034	30	20	HBED	
COc1cnc(C(=O)NC2CCN(C3CCN(C(=O)C#CC(=O)O)CC3)CC2)cn1	1834317134	JJJHNZJLPKVULC-UHFFFAOYSA-N	415.450	-0.242	30	20	HBED	
C#CC(=O)N1CCC(N2CCC(NC(=O)CS(=O)(=O)N3CCCC3)CC2)CC1	1835116338	GKYHRXMLKKRAFM-UHFFFAOYSA-N	410.540	-0.383	30	20	HBED	
CCc1ccnc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1	1836360862	SFXIAHITSVLHSZ-HXUWFJFHSA-N	401.419	-0.198	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc[n+]([O-])c3)C2)C1	1837395166	RLKFIDSECXIREB-UTKZUKDTSA-N	419.478	-0.037	30	20	HBED	
C[C@H](Nc1ccccn1)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1837747832	YBYJXJXMONVPGD-MGPUTAFESA-N	416.434	-0.574	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc[n+]([O-])cc3)CCO2)C1	1838336380	DUFCCXAHOAFVKK-UWJYYQICSA-N	419.478	-0.037	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cc(O)n[nH]4)C3)C2)c1	1838736296	WLOSNRVFCFEXRN-GOSISDBHSA-N	400.395	-0.301	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)[C@@H]4CCCS4(=O)=O)CCO3)C2)CC1	1839781712	ZZRGHKZJKRMIDW-KSSFIOAISA-N	411.480	-0.676	30	20	HBED	
Cc1ccc(CCC(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)nc1	1840040959	IFDLQGPFVIEBJO-NRFANRHFSA-N	415.446	-0.133	30	20	HBED	
Cn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccsc2)c1=O	489192259	BPGMTCVWBOEINM-UHFFFAOYSA-N	404.517	-0.540	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)cn1	502008723	YKHJEIYIMYUYHU-HNNXBMFYSA-N	400.482	-0.232	30	20	HBED	
CCn1nccc1C=c1sc(=C(C#N)C(=O)NC[C@H]2CCCO2)n(CC)c1=O	512746653	LUMNQRBDBHCAED-CQSZACIVSA-N	401.492	-0.056	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)NCC1(NS(=O)(=O)N(C)C[C@@H](C)C#N)CCC1	560018789	RGMSLTIYOHDGQF-KGLIPLIRSA-N	420.561	-0.239	30	20	HBED	
CS(=O)(=O)N1CCC[C@H](NC(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1	561401372	PYHXCAXZHYPYNV-ZDUSSCGKSA-N	400.482	-0.623	30	20	HBED	
CCS(=O)(=O)N(C)CCCNC(=O)C(=O)Nc1ccccc1-n1cnc(C#N)n1	562126436	DWQMSAZFZWALFD-UHFFFAOYSA-N	419.467	-0.135	30	20	HBED	
CS(=O)(=O)NCC1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	581580384	WKWYXTXMFSMAKB-UHFFFAOYSA-N	414.509	-0.376	30	20	HBED	
COc1ccc(-n2c(=C(C#N)C(=O)NC3CC3)sc(=Cc3ccnn3C)c2=O)cn1	608884070	RLFOWXAHJKLRCP-UHFFFAOYSA-N	422.470	-0.182	30	20	HBED	
CN(CCC#N)S(=O)(=O)NC[C@@H]1CCC[C@H](NS(=O)(=O)N(C)CCC#N)C1	609542854	CBTMROLKAHYKLF-CABCVRRESA-N	420.561	-0.095	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NCCOCCO)c1	737233102	KYAWHBKOWNXIAX-HMMYKYKNSA-N	412.468	-0.437	30	20	HBED	
CC(C)(C)OC(=O)CNC(=O)COC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	784958995	WHCNIQOUXLBBTR-UHFFFAOYSA-N	411.436	-0.162	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2ccnn2CCCOC)c1=O	802724037	VQXNNTNEWJZKLR-UHFFFAOYSA-N	411.487	-0.442	30	20	HBED	
C=C[C@@H](O)C(=O)OCC(=O)N1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1	814547464	ABSQCIRJHOUMBB-MRXNPFEDSA-N	410.448	-0.188	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1ccc(OCCCO)cc1)CCO2	1783567133	QPFKCVCMDBBWHX-NRFANRHFSA-N	416.430	-0.021	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H](O)NC(=O)OC(C)(C)C)CCO2	1783896473	HNGQLZHESLHQSP-XWCIJXRUSA-N	403.501	-0.022	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(CCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1784112723	RJUFVVOGHBZZLO-HXUWFJFHSA-N	405.451	-0.276	30	20	HBED	
CC(C)(C)OC(=O)NC[C@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1CC1)C2	1792884516	QBAPTKWAFAEPAV-DFGXFYAUSA-N	421.494	-0.125	30	20	HBED	
O=C(C#CC1CC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1n[nH]c3c1CS(=O)(=O)C3)C2	1793256820	QRZIPNNIRZLOAT-FVCICTRLSA-N	418.475	-0.545	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CC[C@H](N)C(N)=O)c1	1795636146	QZRLYRLRRGMRHM-VLWCASSMSA-N	417.441	-0.507	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc2c(n1)NC(=O)CC2	1796106778	PKHGGQRJEDUOPI-IVWMJMPLSA-N	412.402	-0.743	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1C(=O)CNC1=O)C2	1797645222	WLIFHGKISCOEOU-KRXQYRFLSA-N	404.467	-0.104	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nn[nH]c1C(F)(F)F	1798714673	RZIGFGZIPMHBBV-AKZRSSKFSA-N	401.301	-0.885	30	20	HBED	
NC[C@H](N)C(=O)NC[C@@H]1CCN(C(=O)/C=N/N2CCCCC2)[C@H]1c1cccnc1	1808267839	CMRDBBQDCSGNKC-QECDCCOMSA-N	401.515	-0.155	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCOC3=O)CCO2)C1	1831012979	KGQBVJMYWIRZMB-QAPCUYQASA-N	415.512	-0.151	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCCCN3C)C2)C1	1831387242	FSDVVFZKUSTDNE-LVCYWYKZSA-N	407.511	-0.035	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=C\C(=O)NCC=C)C2)C1	1831387403	HGCUGPODSRZWLS-KVANESHQSA-N	419.478	-0.661	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cn(C)nc3OC)C2)C1	1831391823	WOBYSNNUXNEMMN-YWZLYKJASA-N	420.466	-0.463	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCCN(C)C3)C2)C1	1831397657	VDUIFFFWKHJKON-LVCYWYKZSA-N	407.511	-0.177	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(=O)NCC(C)C)C2)C1	1831426715	IZZLZDSBTQHZPQ-OXQOHEQNSA-N	411.499	-0.194	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CNC(=O)c1cccnc1)CCO2	1832731646	GSIXELZLTGOQNJ-OAQYLSRUSA-N	414.462	-0.319	30	20	HBED	
Cn1nncc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1833228066	RKFZUYBOOVARHR-IBGZPJMESA-N	419.486	-0.833	30	20	HBED	
C#CCCC(=O)N1CCC(OC2CCN(C(=O)CN3CC(=O)NC3=O)CC2)CC1	1837078950	RJGGUXHLSDFIDH-UHFFFAOYSA-N	404.467	-0.050	30	20	HBED	
C=C(C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1=NNC(=O)C1)CCO2)C(F)(F)F	1837366472	WTEPEQKCHJMZIL-OAHLLOKOSA-N	404.345	-0.563	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3nc(C)no3)C2)C1	1837397854	WWAFVMILPBQHIY-MGPUTAFESA-N	422.482	-0.050	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1	1837402953	MLWFZDWIPYTVHW-CPDVXQFNSA-N	408.495	-0.092	30	20	HBED	
COc1cscc1C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840042915	WBTIEXOOQLNPCA-GOSISDBHSA-N	408.432	-0.085	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cccnc3C(N)=O)C2)C1	1840157798	BAIYFTPVXYLTJO-KPZWWZAWSA-N	408.480	-0.431	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1	52716467	LEVYVEFVIZLMFY-NSHDSACASA-N	413.456	-0.915	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N(C)C[C@H](O)CN1CCOCC1	497005711	UXBKMJDIGFVOTO-ZBFHGGJFSA-N	410.496	-0.623	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)N[C@@H](C)COC)sc(=Cc2ccnn2CC)c1=O	512761507	COEQUHXOBLBQHJ-ZDUSSCGKSA-N	401.492	-0.034	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CCCN(c3ncccn3)C2)CC1	551497124	UGJFIENWJOYGEH-INIZCTEOSA-N	415.498	-0.992	30	20	HBED	
CCN(CC)CC(=O)N1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	562124818	NXODGPRNZUJHJQ-UHFFFAOYSA-N	421.523	-0.151	30	20	HBED	
COC[C@H]1CN(C(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CCO1	588870409	IQDLIMORZQRFDF-SJORKVTESA-N	400.435	-0.351	30	20	HBED	
CN1CCN(S(=O)(=O)c2ccc(NN=Cc3cn(C)c(=O)n(C)c3=O)cc2)CC1	727972325	ZOWUUZMETIENEJ-UHFFFAOYSA-N	420.495	-0.534	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COC(=O)[C@H](O)C2CC2)CC1	730881857	AYSAGRGABHMCDP-QGZVFWFLSA-N	407.448	-0.295	30	20	HBED	
COC(=O)CCc1nc(COC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)no1	733394643	OHZKNIRRTPEWAI-UHFFFAOYSA-N	408.392	-0.043	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc(CNS(=O)(=O)CC)cc2)CC1	741683267	UMLOISUMLBQXOV-UHFFFAOYSA-N	406.508	-0.367	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1	783298307	SQMTYHGJSFERRW-CQSZACIVSA-N	409.530	-0.577	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H](C)NC(=O)OC(C)(C)C)CC1	804043828	ARWPELSWNOWPEN-AWEZNQCLSA-N	411.503	-0.538	30	20	HBED	
Cn1cc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(C)c2=O)c(C(F)F)n1	812277557	WRTAIGHWRRAFIA-UHFFFAOYSA-N	409.418	-0.520	30	20	HBED	
C=CCNC(=O)[C@H](C)N1CCNC(=O)CCN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)CC1	1131369657	RZINWJWZYYALRH-FWCYYJLNSA-N	404.511	-0.249	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1CC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1781364858	QNMRZLRXPAHXTD-YWZLYKJASA-N	405.499	-0.281	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H]3CCNC(=O)C3)C2)C1	1784035107	PZDDMVYBKUMXFD-QRWLVFNGSA-N	405.499	-0.376	30	20	HBED	
CC(=O)Nc1cc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)ccn1	1791075764	WYZBKTRHAZLLSL-JYJNAYRXSA-N	414.418	-0.279	30	20	HBED	
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O)[S@@](=O)c1ccccc1	1800779061	PHUFUINUNICHOE-UWAVZDRYSA-N	418.471	-0.140	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)OC)C2)C1	1829762742	QLQZQCQNUSPCJR-HCZHMGAMSA-N	409.483	-0.274	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NC(C)=O)C2)C1	1831388713	WHJLTXBYUOXLGL-FOIQADDNSA-N	409.483	-0.604	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCN3CCOCC3)C2)C1	1831391545	QNVKCPQEJYIWJA-GHTZIAJQSA-N	423.510	-0.797	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=C\C(=O)NC3CC3)C2)C1	1831395989	FFYSNVDDIUFTEG-UCMHMESESA-N	419.478	-0.684	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCc1ccccn1)CCO2	1833190674	OQVOYSLNSGKVQV-FQEVSTJZSA-N	401.419	-0.441	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](O)c1ccccc1)CCO2	1835301348	JVQQSRPJEGORJA-UYAOXDASSA-N	402.403	-0.736	30	20	HBED	
COc1cc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)n(C)n1	1835340660	CWCMRUPCRKURNV-LJQANCHMSA-N	403.439	-0.198	30	20	HBED	
O=C1C[C@@H](C(=O)N2CCOC[C@@]3(CN(C(=O)C/N=C/c4ccco4)CCO3)C2)CN1	1837565526	VRRBNLCVHQFYOO-SRCVKBKNSA-N	418.450	-0.709	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3C[C@H](O)CN3)CCO2)C1	1839078478	UWJACZGEDHYHFI-NYUBLWNDSA-N	407.511	-0.066	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](O)c3ccccc3)C2)C1	1840041634	YTFAABDNEHBLHB-ICSRJNTNSA-N	402.403	-0.736	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccn4cncc4c3)C2)C1	1840042249	IVUNZUGZPBRIRG-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
CC(C)n1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)n1	1840043258	OCFXBWSGHCJMRA-IBGZPJMESA-N	404.423	-0.378	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2)n1ccnn1	1840815402	OXUVINWRCHKZCE-DNVCBOLYSA-N	402.455	-0.011	30	20	HBED	
C=CCNS(=O)(=O)c1ccc(C(=O)NCCCn2c(=O)ccn(C)c2=O)cc1	468176190	BDCOZBVGRPGNRJ-UHFFFAOYSA-N	406.464	-0.169	30	20	HBED	
CC(C)(C)[C@H](NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C(N)=O	470964961	CMPRRSNDYVIMKR-QGZVFWFLSA-N	421.523	-0.119	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@H](C)C(=O)N2CCCCC2)c1=O	475848553	LRDGOUKVLZQODH-CQSZACIVSA-N	405.455	-0.939	30	20	HBED	
CN(CC(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O)[C@H]1CCS(=O)(=O)C1	489234045	SCIIWBLUWXYTRZ-DLBZAZTESA-N	404.492	-0.106	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2ccc(F)cc2Cl)c(=O)n1CC(N)=O	531755268	XOUNLCZMKOLOEH-UHFFFAOYSA-N	420.853	-0.031	30	20	HBED	
C=CCN(CC(=O)NCCCN(C(C)C)S(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1	532718318	KFGHFFPZCZLCIN-OAHLLOKOSA-N	409.574	-0.162	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CCN(c3ccc(C(N)=O)cn3)CC2)n(CCC#N)n1	532998182	KSRXJNZZABMASJ-UHFFFAOYSA-N	410.438	-0.114	30	20	HBED	
CCn1c(=O)n(CC)c2nc(NC(=O)CCC(=O)NCC(=O)NCC#N)ccc21	572508784	LRTDFZFTBIPWOP-UHFFFAOYSA-N	401.427	-0.288	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCC(C)(C)N2CCC(OC)CC2)CC1	575012365	FUEXBIZHNCQYDY-UHFFFAOYSA-N	423.558	-0.562	30	20	HBED	
CNC(=O)[C@@]1(C)CCN(C(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	588869923	AHLNMHJLZLACSO-KKSFZXQISA-N	411.462	-0.240	30	20	HBED	
CS(=O)(=O)NCCn1c(=C(C#N)C#N)sc(=Cc2ccc([N+](=O)[O-])cc2)c1=O	727163795	IQJVNBKSTFCMLR-UHFFFAOYSA-N	419.444	-0.606	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)CC1	728573290	NCZOFOQYDJJKEJ-UHFFFAOYSA-N	403.508	-0.359	30	20	HBED	
N#C[C@H](C(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C(=O)N1CCS(=O)(=O)CC1	732909800	FXLWBXJNKLKDAL-CQSZACIVSA-N	414.443	-0.078	30	20	HBED	
COC(=O)C[C@H](C)N1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	746621555	YLYHNHZRCKJVNP-ZDUSSCGKSA-N	408.480	-0.179	30	20	HBED	
COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2CC[C@H]1N2C(=O)NCCN/C(O)=C1/N=CC=CC1=O	749195001	YJMHMCARFDLNQL-NCGANHTBSA-N	420.422	-0.353	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CCOc2cccc(S(C)(=O)=O)c2)CC1	761037362	PHSMTAAFEIIOCN-UHFFFAOYSA-N	401.510	-0.446	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)CNC(=O)c3cccnc3)CC2)o1	767605639	JNYLOOYTWOIUQL-UHFFFAOYSA-N	412.406	-0.129	30	20	HBED	
COC(=O)CCN1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)[C@@H](C)C1	775503288	FGPHSAQDJWXXBL-ZDUSSCGKSA-N	408.480	-0.179	30	20	HBED	
C[C@](C#N)(NC(=O)COC(=O)[C@](C)(O)CN1C(=O)NC2(CCCC2)C1=O)C1CC1	789119046	QTIREINKXYNLKE-QZTJIDSGSA-N	406.439	-0.046	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@@]2(CCN(C(=O)CN(C)C(=O)C(=O)O)C2)C1	1782751862	BMQUDCSSIJPVKH-MRXNPFEDSA-N	403.382	-0.429	30	20	HBED	
C=CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCN3C(=O)C=CC3=O)C[C@@H]21	1784500239	KGWAPUUHPMZJFJ-QAETUUGQSA-N	419.478	-0.128	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCN3CCN(C)CC3)[C@H]2C1	1786726005	QIQMLYFTELVAAR-MUGJNUQGSA-N	420.554	-0.358	30	20	HBED	
C[C@H](Oc1ccccn1)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1	1791078020	QOEQSGLQMZLPOE-VGWMRTNUSA-N	401.419	-0.083	30	20	HBED	
CN[C@H](CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2)C(=O)O	1795642009	GENPSNVYALACES-YYAJDYIMSA-N	421.494	-0.663	30	20	HBED	
O=C(Cn1ccccc1=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1795775820	RQLXPVQACDZASB-YRIZPTOHSA-N	415.494	-0.090	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1ccncc1=O)C2	1799306126	MAKHGLNPWXEHAS-CCWDJLKJSA-N	418.450	-0.658	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1810094824	NAJFUDJAFUAPOC-MZMPZRCHSA-N	418.406	-0.760	30	20	HBED	
C#CCCC(=O)N[C@H]1CCc2nc(NC(=O)c3cc(=O)n4[nH]nnc4n3)sc2C1	1816676072	XMKFHWXDPLHHQL-VIFPVBQESA-N	412.435	-0.092	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)COC(C)C)C2)C1	1829763028	YZDDSPISAGZYHK-KKHYBRAUSA-N	409.483	-0.274	30	20	HBED	
C=CCCc1ccc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)C(O)O)CCO3)c(O)n1	1830391434	ZCFMBPOHXXITGS-HXUWFJFHSA-N	421.450	-0.714	30	20	HBED	
CC[S@@](=O)CCC(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1835658846	KOHSMSXZHWTHQU-MUUNZHRXSA-N	411.524	-0.195	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CCC=CO1)CCO2	1837404772	CDURBFWRWPQKES-KVANESHQSA-N	419.478	-0.006	30	20	HBED	
CN1CC(C(=O)N2CCOC[C@@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)C1	1837446558	DEMFVZUAKCDYEI-YUSOBQLHSA-N	407.515	-0.524	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@@]3(CN(C(=O)CCNC(=S)NC)CCO3)C2)C1	1837461848	GLVVLGYYQRNQQS-LJQANCHMSA-N	410.540	-0.107	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cncn3)C2)C1	1839174525	HOLGIGHOQRIJQD-LJQANCHMSA-N	421.454	-0.756	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@@H]2CNC(=O)C2)CCO3)c1	1839872147	IMSQDWCJVGFNPA-LAUBAEHRSA-N	412.446	-0.236	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(O)c(F)c3)C2)C1	1840043465	ACRSVZUJOFAYTN-LJQANCHMSA-N	406.366	-0.311	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)CSc4nc[nH]n4)CCO3)C2)CC1	1840379993	RAKUNOKHTSKGDV-KRWDZBQOSA-N	406.468	-0.343	30	20	HBED	
COC[C@H](C)NC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	25172629	OQZYLMMPXDXNIF-AWEZNQCLSA-N	423.495	-0.275	30	20	HBED	
Cc1noc(C)c1S(=O)(=O)N1CCN(S(=O)(=O)N2CCO[C@H](C#N)C2)CC1	409544291	JSHAQNIQURSCHF-CYBMUJFWSA-N	419.485	-0.933	30	20	HBED	
CC(C)NS(=O)(=O)c1cccc(CNS(=O)(=O)N2CCO[C@H](C#N)C2)c1	409564376	YXXQCHVOHWBLRY-CQSZACIVSA-N	402.498	-0.068	30	20	HBED	
CN(Cc1nc(-c2cn(C)c(=O)n(C)c2=O)no1)S(=O)(=O)c1ccc(C#N)cc1	445552624	JURXXZIHJNNQPY-UHFFFAOYSA-N	416.419	-0.174	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN[C@H](CO)[C@@H]2CCCO2)CC1	447901620	CKYFEJLPESUGSL-SJORKVTESA-N	422.507	-0.479	30	20	HBED	
CS(=O)(=O)N1CC(CNC(=O)N2C[C@@H](C#N)[C@@]3(C2)C(=O)Nc2ccccc23)C1	489513783	GUABPQMVTXKEJC-FZKQIMNGSA-N	403.464	-0.067	30	20	HBED	
CCN(CCNS(=O)(=O)N(C)C[C@H](C)C#N)S(=O)(=O)N(C)C[C@@H](C)C#N	499495551	XJSBZNJYUXOQRB-KGLIPLIRSA-N	408.550	-0.430	30	20	HBED	
N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H](S(N)(=O)=O)C2)cc1	534116340	JSHBTNZIIMRGNF-AWEZNQCLSA-N	400.482	-0.228	30	20	HBED	
CCC[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)S(N)(=O)=O	590421354	XILMWNIAUXBXHJ-HNNXBMFYSA-N	414.509	-0.152	30	20	HBED	
COc1ccc(C#N)cc1NC(=O)C(=O)NCCN1CCN(S(C)(=O)=O)CC1	609811391	DYMACBLHIRANRV-UHFFFAOYSA-N	409.468	-0.801	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)CC1	728530801	UCJUZYLXBDPDFO-HNNXBMFYSA-N	424.548	-0.205	30	20	HBED	
C[C@@H](C(=O)NC1CCCC1)N1CCN(C(=O)C(=O)Nc2cnn(CC#N)c2)CC1	746397046	YUCWZHDWZAZXRY-AWEZNQCLSA-N	401.471	-0.063	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@@H](NC(=O)CCn2cc(S(N)(=O)=O)cn2)C1	757586106	CAVKOZAZMHGLEA-AAEUAGOBSA-N	412.472	-0.204	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1CC(=O)N(C)C	763459564	BOQKTTOIUGLUFZ-UHFFFAOYSA-N	401.492	-0.636	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)OC(=O)CCN1CCN(C(=O)[C@@H]2CCCO2)CC1	787001693	YVTZRYDTWYDMEG-GJZGRUSLSA-N	410.471	-0.357	30	20	HBED	
CCN(CCS(C)(=O)=O)C(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	808237149	DSXJLVPTXCUAFB-MRXNPFEDSA-N	420.491	-0.332	30	20	HBED	
N#CCNC(=O)CNC[C@@H]1CN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)CC12CCOCC2	1186424184	GVRDTDLKQWGYBH-PITCONLNSA-N	402.495	-0.106	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2cnn(CCOC)c2)c(=O)n1Cc1ccon1	1340509766	QQWLLMIHCQCUPI-UHFFFAOYSA-N	414.447	-0.962	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1CC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1778952518	ADEBBPWSYWFABN-KSWTUVBBSA-N	422.530	-0.004	30	20	HBED	
Nc1n[nH]c(CCC(=O)N2CCO[C@@]3(CCN(C(=O)C/N=C/c4ccco4)C3)C2)n1	1779136742	SVLXGUAKDYADHY-VZBSEDMKSA-N	415.454	-0.139	30	20	HBED	
C#CCCCC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@H](O)N2CCOCC2)C1	1779418461	SZFKAQGQTPJHFQ-JRGCBEDISA-N	407.511	-0.046	30	20	HBED	
Cn1ccc(=O)cc1C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC(=O)O)C2	1780060072	WUKREFQZPXLTQB-OXQOHEQNSA-N	401.419	-0.399	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CC[C@@]3(CN(C(=O)CC[C@H](N)C(N)=O)CCO3)C2)c1	1781961594	IZJKEMODWYHDFT-OXJNMPFZSA-N	417.441	-0.266	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)S)C[C@@H]21	1784444947	RSFADUAHYYTPCE-NDKCEZKHSA-N	407.558	-0.388	30	20	HBED	
C=CCSCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CC(=O)NC3=O)C[C@@H]21	1785015593	JBTZMQRQDIBQIV-IHRRRGAJSA-N	410.496	-0.563	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cccnc3C(N)=O)[C@H]2C1	1785517308	PIWUTUSOAZVIPR-OHFALNGGSA-N	414.462	-0.188	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCN3CCN(C)CC3)[C@H]2C1	1786726003	QIQMLYFTELVAAR-FYQPLNBISA-N	420.554	-0.358	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](CC)NC(C)=O)C2	1792484262	BYYCUNOHLXNBPH-SERPIPSSSA-N	406.483	-0.651	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)Nc1cnccn1)C2	1793343937	BWMXXXWRSVSHTI-FDPKGLCPSA-N	401.467	-0.095	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(O)nc(O)c1)C2	1795598684	VVVNAGDKHDJTPF-XOIINTDNSA-N	417.466	-0.022	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797740104	VHRIMHLCTJOSRO-OXYKXDMBSA-N	417.510	-0.094	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1ccnn1)C2	1797811098	HHZVAZXHDSUHLP-BUYPDWFPSA-N	406.443	-0.603	30	20	HBED	
N#CCc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@@H](N)CCC(N)=O)C3)cc1	1799641694	BRMIFGSODKVIAR-ZMMAXQRCSA-N	413.478	-0.451	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H](COC)NC(C)=O)C3)C2)C1	1829669456	YZKBKEIRGKYVBP-YLJYHZDGSA-N	409.483	-0.440	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)C(F)(F)F)C2)C1	1830064114	FZQLSFPLHFDAMN-INIZCTEOSA-N	420.388	-0.329	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](O)CCSC)C2)C1	1831401335	AFKISVIBDGSXMV-GPMSIDNRSA-N	414.524	-0.405	30	20	HBED	
CN[C@@H](CC(=O)NC1CCN(C2CCN(C(=O)C3(C#N)CC3)CC2)CC1)C(=O)O	1834737660	ZBPSNLODGLNOGP-INIZCTEOSA-N	405.499	-0.076	30	20	HBED	
O=C1C[C@H](C(=O)N2CCOC[C@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)CN1	1837446616	LSVCYIJHNDTMPQ-MEBQZGJUSA-N	421.498	-0.949	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)/C=N/N1CCCCC1)CCO2	1837447142	VGMUWSWOGVPFPW-GUBFPNNNSA-N	406.439	-0.998	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCC(OC2CCN(C(=O)CNC(=N)N)CC2)CC1	1837844435	DSJJDJSMOSTSOJ-UHFFFAOYSA-N	423.514	-0.023	30	20	HBED	
O=C(O)c1cnncc1C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1837943462	JKBOBSRXUXLRJR-FQEVSTJZSA-N	414.418	-0.342	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CCC(=O)N3C)CCO2)C1	1839215093	XBURZBCUMFBHIW-GCKMJXCFSA-N	423.510	-0.363	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1839879161	QBJSEFUWKXKSSO-RHEARINISA-N	423.514	-0.561	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccnc4ncccc34)C2)C1	1840044655	PTNUALRAVIBDDL-OAQYLSRUSA-N	424.413	-0.212	30	20	HBED	
COc1cc(OC)cc(N2CC[C@H](NS(=O)(=O)N3CCO[C@H](C#N)C3)C2=O)c1	410150064	KZZPWVWOZMUPDO-CVEARBPZSA-N	410.452	-0.132	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)NC[C@H]3CCCN3S(C)(=O)=O)CC2)c1C#N	472058552	QBRKZWPLLVBXJM-CQSZACIVSA-N	409.516	-0.144	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2cc(OC)ccc2OC)CC1	550775697	DRUIVNNQBMRQLJ-UHFFFAOYSA-N	404.467	-0.234	30	20	HBED	
COCCN(C)S(=O)(=O)[C@H]1CCCN(C(=O)C(=O)Nc2ccc(C#N)cn2)C1	550806058	GYDPVPAVVYYWHX-AWEZNQCLSA-N	409.468	-0.209	30	20	HBED	
CN(C)S(=O)(=O)CCNC(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2Cl)n1	576271261	TZDOPVBNUKDRNU-UHFFFAOYSA-N	424.870	0.343	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)NC[C@H]2COc3ccccc3O2)C1=O	726043244	TYTXATWEXSOHQY-LBPRGKRZSA-N	417.374	-0.537	30	20	HBED	
N#CCn1cc(NC(=O)C(=O)N2CCO[C@H](CN3C(=O)c4ccccc4C3=O)C2)cn1	746447339	XABZDUVLNJPMNM-AWEZNQCLSA-N	422.401	-0.131	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)CC1	761037183	MFRCMUOYRJDZGE-GOSISDBHSA-N	424.498	-0.189	30	20	HBED	
C[C@H](O)c1cn(CC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)nn1	762970724	CXKVDOXYSMJIBK-ZDUSSCGKSA-N	404.452	-0.264	30	20	HBED	
CC(C)c1ccc2c(c1)C(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)C(=O)N2	771898141	VCWXBTGJUMKANL-UHFFFAOYSA-N	405.436	-0.158	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)C(=O)Nc1cccc(S(=O)(=O)NC2CC2)c1	783351090	TWJFKKBZBBPBMR-UHFFFAOYSA-N	415.493	-0.217	30	20	HBED	
COC[C@H](CO)NC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1	797372040	ROTOLDCLICFMHT-NSPLTWOJSA-N	412.468	-0.439	30	20	HBED	
N#Cc1cn(CC(=O)NCCC(=O)N2CCN(c3ccccc3)CC2)c(=O)nc1O	1292373168	PNHBEDJXFWNKAS-UHFFFAOYSA-N	410.434	-0.324	30	20	HBED	
N#Cc1ccc(N2C[C@@H](C(=O)[C@H](C#N)C(=O)N3CCS(=O)(=O)CC3)CC2=O)cc1	1341887220	WXVVPGMHJSONLR-HOCLYGCPSA-N	414.443	-0.123	30	20	HBED	
N#C[C@@H](C(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1)C(=O)N1CCS(=O)(=O)CC1	1342584979	SHWOSKHIMUGWCU-ZFWWWQNUSA-N	404.448	-0.604	30	20	HBED	
Cc1cc(C#N)cnc1C(=O)N1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	1344086014	FEIFNFGJLDYYAY-OAHLLOKOSA-N	405.480	-0.677	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCO[C@H](C#N)C2)n1CC(=O)NCC(F)(F)F	1741679595	XYACPYPWLQFPBX-SNVBAGLBSA-N	403.365	-0.176	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCNC3=N)C[C@@H]21	1788573466	TVKCWPWCBZYCNV-VGWMRTNUSA-N	407.515	-0.621	30	20	HBED	
N#Cc1ccc(CCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)Cn2cnnn2)C3)cc1	1792423333	GKUKZHIIEMHJAB-XEMDLRDOSA-N	409.450	-0.233	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnn3ncccc13)C2	1792488487	DBVKUQVWPDVJQB-XTLOUAGDSA-N	424.461	-0.209	30	20	HBED	
NC(=O)[C@@H](N)CCC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)/C=N/O[C@@H]1CCCCO1)C2	1796083415	WYGVYGXISHTYHG-VBLTYIAFSA-N	409.487	-0.254	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)CCN3CCOC3=O)C2)C1	1830056713	PDLDCPUBQKNIQW-IBGZPJMESA-N	408.455	-0.165	30	20	HBED	
CC(=O)NCC(C)(C)C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1833546342	RKJJCNXFZZTSGW-UHFFFAOYSA-N	420.510	-0.192	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CNc3ccccc31)CCO2	1835721336	FHCDNUOSNZAOCG-IIBYNOLFSA-N	413.430	-0.260	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc3ncncc3c1)CCO2	1837027167	GYAILWKLHGBEOZ-OAQYLSRUSA-N	424.413	-0.212	30	20	HBED	
Cn1cc(C(=O)N2CCOC[C@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)cn1	1837441030	NMGLWQIMENAGBM-CNSRZQHFSA-N	418.498	-0.038	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1837700486	PTQQYDDMTKPXTO-VLIAUNLRSA-N	415.450	-0.353	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(OC)OC)C2)C1	1839173428	PFEJMWFQQFPDHS-IBGZPJMESA-N	414.455	-0.429	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H](N)CN)C3)C2)c1	1839420633	UXTOLBUFYDBDFV-LPHOPBHVSA-N	405.430	-0.947	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2CCO[C@]3(COCCN(C(=O)CNC(=N)N)C3)C2)c1	1839451703	JYFNTQHNAIEBRP-FQEVSTJZSA-N	414.466	-0.580	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CNC(=O)C1)CCO2	1839873420	WNOMTACHRDFYLW-QRWLVFNGSA-N	423.466	-0.912	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc4cccn4cn3)C2)C1	1840042952	YCAVEUXACXDSPE-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
C[C@@H](Oc1cccnc1)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044146	NMGVBVJJKUYSNO-FOIQADDNSA-N	417.418	-0.607	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CCN1C(=O)c2ccccc2C1=O	1848087221	OVVKYDAECSAPHD-HOTGVXAUSA-N	409.398	-0.038	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(C(=O)N(C)C)cc2)c1=O	7394543	KVVMGZPBIJVQQK-UHFFFAOYSA-N	413.434	-0.116	30	20	HBED	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)N2CCc3cc(S(N)(=O)=O)ccc32)c1	31806923	MYGQMYQIJGAQFN-UHFFFAOYSA-N	416.415	-0.257	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)C(=O)N3CCC[C@H]4C(=O)NC[C@H]43)C2=O)cc1	516109303	ACRCXIWFBYDPJB-IXDOHACOSA-N	409.446	-0.488	30	20	HBED	
C[C@@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC[S@@]1=O	523559458	XUWOCPMUCOSKEY-RXAIFQJESA-N	424.548	-0.156	30	20	HBED	
N#CC1(NC(=O)CN(CCO)c2c(O)nc(=O)n(Cc3ccccc3)c2N)CCC1	525894025	YXJPNTIWTQNRNE-UHFFFAOYSA-N	412.450	-0.059	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1cc(S(=O)(=O)NC2CC2)ccc1OC	537488302	ZAUUEBWKHPYKTB-UHFFFAOYSA-N	410.452	-0.507	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)[C@@H]3CC[C@H](C(=O)N4CCOCC4)O3)CC2)c1C#N	557911118	RMSDLKZOIXPLLN-DLBZAZTESA-N	416.482	-0.345	30	20	HBED	
COCCO[C@@H]1COCC[C@@H]1NC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1	567018039	MNNIPFZGIVANLZ-DLBZAZTESA-N	417.466	-0.461	30	20	HBED	
CC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)NCC(=O)NCC#N)cc1	588077250	NJJHNLVZTHLHQW-GOEBONIOSA-N	422.507	-0.136	30	20	HBED	
N#C[C@]1(F)CCN(C(=O)C(=O)Nc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)C1	615632452	OVMDLGOZYBPRFU-QGZVFWFLSA-N	423.426	-0.790	30	20	HBED	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21	742530188	ODFUCECTVYNYCI-DGCLKSJQSA-N	422.463	-0.606	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)Nc2ccccc2C(=O)OCC)CC1	761038579	NVIXQSGFRZFSDR-UHFFFAOYSA-N	408.480	-0.113	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2ccc(S(=O)(=O)N(C)C)nc2)CC1	771321955	QJBPZNOVXMPCOH-UHFFFAOYSA-N	407.496	-0.771	30	20	HBED	
CC(=O)NCCN(C(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21)[C@@H](C)C(=O)O	781135170	QCPIFHFHAXAZJV-LBPRGKRZSA-N	424.479	-0.057	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)NCc1ccc(C(=O)N2CCN(C)CC2)cc1)[C@H]1CCCO1	787184189	MOYHTQGFNHZGCA-RTBURBONSA-N	412.490	-0.013	30	20	HBED	
N#Cc1cncn(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1=O	1325867842	YZJMRKYITOTRDX-UHFFFAOYSA-N	417.447	-0.548	30	20	HBED	
CCN1CCN(CCCn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)CC1	1767158037	XGHIRYIMKVBNRC-IAGOWNOFSA-N	416.530	-0.014	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)CS(=O)(=O)CC)CCO2)C1	1778968608	SWXQLLBBBKYOGV-KDOFPFPSSA-N	402.513	-0.176	30	20	HBED	
CC(=O)N/C(=C\c1ccco1)C(=O)N1CCO[C@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783562779	HKNIHAJTSCNVQP-VZEGMYIASA-N	415.402	-0.326	30	20	HBED	
CNC(=S)NCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(C#N)c[nH]3)C[C@@H]21	1788615503	DWZJOJZEEALFET-DZKIICNBSA-N	418.523	-0.036	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3COc4ccccc4O3)C[C@@H]21	1791072352	DUMXXRAZYOQPRB-USJZOSNVSA-N	414.414	-0.106	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1793430296	CZJAEEOEOFIWOZ-JWCBEIEXSA-N	410.471	-0.384	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795599188	XSAAEEMBKGVPIY-MPTYRVRUSA-N	405.499	-0.451	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2	1797697414	HRIBJLOHSIKKPW-CLQWVTECSA-N	419.482	-0.004	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H](CNC(=O)[C@@H]2C[C@H](O)CN2)[C@@H]1c1cccnc1	1807679365	GXMMWPVROJXTOI-IQRFUGTFSA-N	400.479	-0.152	30	20	HBED	
C[C@H](S)C(=O)N[C@@H]1CCc2nc(NC(=O)c3cc(=O)n4[nH]nnc4n3)sc2C1	1816674872	AGCZDBVMKXYXAU-NKWVEPMBSA-N	420.480	-0.187	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](S)C(C)C)CCO2	1831488274	WHIAYZCEKMKSOC-PMUMKWKESA-N	416.544	-0.156	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cnncc4C(=O)O)C3)C2)CC1	1835344821	XCQCKMVYFVTEDE-LJQANCHMSA-N	415.406	-0.451	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1	1837447946	YTVCKZJTICBGBT-WHMPPTSYSA-N	420.510	-0.193	30	20	HBED	
CCNC(=S)NCC(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1	1838722605	OGGVADDSGIRFEC-UHFFFAOYSA-N	424.523	-0.443	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H]4CNC(=O)C4)C3)C2)c1	1838740443	LFJASESDPXKEIN-LIRRHRJNSA-N	401.423	-0.908	30	20	HBED	
N#CCc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cc1	1839363918	CUAOQBMIPSSHHU-NRFANRHFSA-N	411.414	-0.089	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cccn4c(O)nnc34)C2)C1	1840841883	ARCWEERGHUGOSW-HXUWFJFHSA-N	413.434	-0.082	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)C[C@H]2NC(=O)NC2=O)c1	1848130358	QJXONXQITUDHCD-PMPSAXMXSA-N	411.418	-0.020	30	20	HBED	
CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H]1CCC(=O)N1Cc1cccc(C#N)c1	476009947	TUTLDOUVHLYMPO-DLBZAZTESA-N	411.462	-0.098	30	20	HBED	
Cc1nn(C)c(N2CCN(S(=O)(=O)c3ccc(S(C)(=O)=O)nc3)CC2)c1C#N	480341017	IWRLQCNCLJPSET-UHFFFAOYSA-N	424.508	-0.090	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@](C)(O)CN1CCOCC1	482500253	BAEJOWRMFLKJNR-KDOFPFPSSA-N	410.496	-0.576	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)N(C)[C@H](C)CC#N)CC2)C[C@@H](C)O1	509411660	VWRZSRAVUQZHCS-KFWWJZLASA-N	423.561	-0.563	30	20	HBED	
N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2CS(N)(=O)=O)cc1	509925646	NBYWHFCLQOZWHX-ZDUSSCGKSA-N	400.482	-0.228	30	20	HBED	
CCn1nccc1C=c1sc(=C(C#N)C(=O)NC2CC2)n(C[C@@H]2CCOC2)c1=O	512725008	JITKGKQDQWXVET-ZDUSSCGKSA-N	413.503	-0.056	30	20	HBED	
COCCN(CCN(C)C)C(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	554694617	NURKDOAPICDGNC-GOSISDBHSA-N	415.494	-0.188	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCN(c3ncccc3F)C2)CC1	557999076	XUFONILEVZLWMU-OAHLLOKOSA-N	418.473	-0.638	30	20	HBED	
CN(CCN1CCOCC1)C(=O)C(=O)NC1CCN(c2ccc(C#N)cn2)CC1	587659032	HIRZQSPFHIXEIP-UHFFFAOYSA-N	400.483	-0.171	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN([C@@H](C)C(=O)N(C)CCC#N)CC2)C[C@@H](C)O1	603581383	WNQPSTNIUBDODK-XHSDSOJGSA-N	401.533	-0.281	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCc2ccc(N(C)S(C)(=O)=O)cc2)C1=O	672509424	FQRUUADCMMVZBO-MRXNPFEDSA-N	422.507	-0.056	30	20	HBED	
CN(CCN1CCN(C(=O)OC(C)(C)C)CC1)c1c(C#N)c(=O)n(C)c(=O)n1C	729185607	URGZSSBUYJBGAE-UHFFFAOYSA-N	406.487	-0.055	30	20	HBED	
O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)N1CCO[C@@H](c2nn[nH]n2)C1	732091616	KREDWXKKHXLYKU-GFCCVEGCSA-N	405.440	-0.382	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCN/C(O)=C1/N=CC=CC1=O	765489125	LCEUWYDQSLLVQN-MHMQGTJDSA-N	417.447	-0.132	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)NCC(=O)OCC(=O)NCCCN1CCCC1=O	769199076	HCHFXZZRRNEPCD-UHFFFAOYSA-N	422.463	-0.492	30	20	HBED	
CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CC[C@@](O)(C(N)=O)C1	788620398	DHACUQBRFDTMQM-UGSOOPFHSA-N	408.480	-0.267	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)c1	799247338	KVRJFBDVBVAROP-HNNXBMFYSA-N	409.464	-0.057	30	20	HBED	
C=CCn1c(S)nc2cc(C(=O)NCCOCCS(N)(=O)=O)ccc2c1=O	816594489	FPLQYUZTBSLGMH-UHFFFAOYSA-N	412.493	-0.094	30	20	HBED	
CCOC(=O)CON=C(C(=O)N(C)[C@@H]1CCN(S(C)(=O)=O)C1)c1cc[nH]n1	816816433	WXPXDPQCKNYPLG-LLVKDONJSA-N	401.445	-0.814	30	20	HBED	
C=CCN(C(=O)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1)[C@H]1CCS(=O)(=O)C1	1317985032	YLPXUBVJFKVTIL-RDBSUJKOSA-N	404.510	-0.776	30	20	HBED	
C=CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3C(=O)CNC3=O)C[C@@H]21	1784501779	UPTKJOLMBLVIMD-QPSCCSFWSA-N	408.455	-0.891	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](S)C(C)C)[C@H]2C1	1784536321	RRUCZMHMPZJANF-SMSYFYOWSA-N	417.528	-0.015	30	20	HBED	
C=CC[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CNCP(=O)(O)O)C[C@@H]21	1790828131	KVGXOUMHMXQOTL-QPSCCSFWSA-N	403.416	-0.097	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc(OC(F)F)cn1	1794459218	LCAPOEXBMTXQNP-CULMDFNYSA-N	409.345	-0.026	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(=O)NCC(C)C)C2	1799304906	HVCNBUKWPVTJMU-SCAQPMJSSA-N	409.483	-0.142	30	20	HBED	
CC(C)[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN(C)C(=O)C(=O)O	1800259140	NZOJPWVOPMZXKK-XCCSTKFXSA-N	401.485	-0.927	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCOC3=O)C2)C1	1831483078	JTEYWYIZJDEEMT-YJBOKZPZSA-N	415.512	-0.151	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)CC#N)CC2)CC1	1833449875	VBKFHXPNNBLMFW-CQSZACIVSA-N	413.544	-0.201	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@@]2(CN(C(=O)C[C@@H](NC)C(=O)O)CCO2)C1	1835763821	NSTRUCTVPARQLK-CXAGYDPISA-N	419.425	-0.283	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3C=CCN3)CCO2)C1	1836477899	QHWJWNASWVURKM-JXFKEZNVSA-N	405.499	-0.747	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1)n1cnnn1	1838742196	WQZWCFKFBAYEPA-FZKQIMNGSA-N	414.426	-0.796	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3nccn3)CCO2)C1	1839235621	DNWBTPBAPYKJHL-IBGZPJMESA-N	419.486	-0.984	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccn(C(F)F)n3)C2)C1	1840042166	FMWQBAFIUCFDPY-QGZVFWFLSA-N	412.349	-0.564	30	20	HBED	
COC(=O)[C@@H]1CS(=O)(=O)CCN1C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1	460497118	LURISOXINBIJRY-AWEZNQCLSA-N	414.461	-0.728	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCCN1CCC[C@H]1C(N)=O	481756939	OHCQLHUNNMSNMD-BBRMVZONSA-N	407.496	-0.319	30	20	HBED	
C[C@H]1CO[C@@H](CO)CN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	483472418	LVWCZXXAZLJMOT-DOTOQJQBSA-N	422.507	-0.527	30	20	HBED	
Cn1cnc(S(=O)(=O)NCC(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)c1	558569103	GAOJXJBWHFGREM-HNNXBMFYSA-N	416.463	-0.513	30	20	HBED	
CS(=O)(=O)N1CCC[C@@H](NC(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)C1	561404815	KMVVNOLIEAJOQG-GFCCVEGCSA-N	417.451	-0.382	30	20	HBED	
CS(=O)(=O)N[C@@H]1CCN(C(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)C1	571930849	IABZKOHDXWDRFP-LLVKDONJSA-N	403.424	-0.772	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2cn(CC(N)=O)nn2)c1	742552706	UOTXXCFTOHIYGP-HMMYKYKNSA-N	405.440	-0.172	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@@H](NC(=O)C(=O)Nc2cccc(C(N)=O)n2)[C@H](C#N)C1	755538880	WFEREKFLCDLXIU-ZYHUDNBSSA-N	402.411	-0.006	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)nc2C(=O)OC)CC1	756169273	GAUDJWDVMJXJKF-UHFFFAOYSA-N	414.871	-0.423	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2scnc2C)c1=O	758069403	OZYDRZBPJSRYIJ-UHFFFAOYSA-N	400.485	-0.330	30	20	HBED	
COCCn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2cccc(OC)n2)c1=O	790423759	ZKABKDDVBFOJHJ-UHFFFAOYSA-N	400.460	-0.259	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)NCc1cccc(C(=O)NCCN(C)C)c1)[C@@H]1CCCO1	803660200	ZIOAIUNBLWRZCA-MSOLQXFVSA-N	400.479	-0.109	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCCC[C@@H]2COC(=O)N[C@@H]2CCOC2)C1=O	804638129	FDULZEDYPPNEHO-ZIAGYGMSSA-N	422.438	-0.141	30	20	HBED	
COCCn1nnc2c1CCN(C(=O)CC/N=C1/NS(=O)(=O)c3ccccc31)C2	817832741	MMPKXYAWMGBDGA-UHFFFAOYSA-N	418.479	-0.062	30	20	HBED	
CC(=O)N1CCN(C(=O)[C@H](C)OC(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	853721342	CSZLIEKUXDBQED-ZDUSSCGKSA-N	422.463	-0.541	30	20	HBED	
CCN1CCN(C(=O)CNC(=O)C[C@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1	1641608404	ULFHTHPZDXEJES-AWEZNQCLSA-N	421.523	-0.216	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCCC[C@@H]3CS(N)(=O)=O)CC2)o1	1659802299	MJMQBWQOOLRIMG-CQSZACIVSA-N	410.500	-0.354	30	20	HBED	
COCCN1C[C@H](Cn2c(-c3cnn(C)c3)nnc2N2CCO[C@H](C#N)C2)CC1=O	1730785731	XKNNCAFNALONQP-GDBMZVCRSA-N	414.470	-0.098	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CC[C@@]2(C1)CN(C(=O)CN1CCOCC1)CCO2	1779016580	KOJNZVYWFCPGBH-DOAWATSRSA-N	407.515	-0.380	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCO[C@]2(CCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1780335615	ZXEBQPPJGPLBQN-APWZRJJASA-N	403.439	-0.519	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H]2CNC(=O)C2)C1	1781772245	YYOACJHEHJLPDP-CSLCUZDFSA-N	418.494	-0.505	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)COc3ccc(O)nn3)C2)C1	1782672479	PVARIABBAVBDRR-KUHUBIRLSA-N	406.439	-0.018	30	20	HBED	
C=C(C(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H](O)NC(=O)OCC)CCO2)C(F)(F)F	1783207542	MRYBXQQVTJMTOT-ABAIWWIYSA-N	409.361	-0.001	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CCC(=O)N3)C[C@@H]21	1788658352	PRCZJIMCOSZPQW-JSGAGODOSA-N	422.482	-0.226	30	20	HBED	
N#CCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CCc2nc(O)nc(O)c2C1	1794109449	HHNDIHMXHDBHKT-KOFHJDLBSA-N	415.450	-0.114	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1CC1)C2)[C@H]1SC(=N)NC1=O	1796422019	FNIIJAAUDUJWFG-MIGXYKPQSA-N	404.492	-0.208	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnc2ncccn12	1797025442	BQJAUBGWVDIRRF-KQLJBOCNSA-N	424.461	-0.209	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3noc(C)n3)C2)C1	1831387554	QPPSXDGSGZGNDS-IFXJQAMLSA-N	406.439	-0.585	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCNC(=O)C3)C2)C1	1831434571	ZQHRSBGQFXYBBD-JXXFODFXSA-N	409.483	-0.440	30	20	HBED	
CN1CCN(CC(=O)N2CCO[C@@]3(COCCN(C(=O)C(C)(C)C#N)C3)C2)CC1	1836666014	OGYRFEXQAVQCBV-FQEVSTJZSA-N	407.515	-0.760	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1n[nH]c3ccccc13)CCO2	1836943598	AXEBOIKZCQYPEU-HXUWFJFHSA-N	412.402	-0.279	30	20	HBED	
C[C@@H](CC(N)=O)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838733167	QHAVJXJXDUOCTJ-DJJJIMSYSA-N	403.439	-0.532	30	20	HBED	
CCOC(=O)O[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1839686904	YVZKOVBTYBXWRH-UGSOOPFHSA-N	412.395	-0.908	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc[nH]c4nccc3-4)C2)C1	1840041738	GCQKDTXTJPZYAM-HXUWFJFHSA-N	412.402	-0.328	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccn4cncc34)C2)C1	1840042191	GJXJFNVRXGJXQL-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840043480	AYMSCMXXACTNDS-FQEVSTJZSA-N	415.377	-0.145	30	20	HBED	
C[C@@H](Cn1ccnc1)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840434400	ZABJPWIDFJAHCZ-HNAYVOBHSA-N	404.423	-0.936	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)CCN1C(=O)C=CC1=O)C2	1841053025	OLXPYFSBCMNUJT-PLNGDYQASA-N	400.435	-0.637	30	20	HBED	
O=C1NC(=O)[C@H](CC(=O)N2CC3(CCCN3C(=O)/C=N/O[C@@H]3CCCCO3)C2)N1	1844299456	XFFWTYGZGMPWGL-UPUBPREISA-N	407.427	-0.683	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC[C@H]4[C@@H]3CCN4C(=O)CN3CC(=O)NC3=O)c2c1	1848071220	UAKBVCDBYPWQLO-GJZGRUSLSA-N	421.417	-0.198	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)N3CC(n4cc(C(N)=O)nn4)C3)n2)c(F)c1	442492732	LJCCQLRMXCXWAA-UHFFFAOYSA-N	423.368	-0.405	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCCN(S(C)(=O)=O)CC1	480117679	TVYCTIFXQMCLSV-CYBMUJFWSA-N	414.509	-0.281	30	20	HBED	
N#Cc1c(CCCNC(=O)c2cn(CCO)c(=O)nc2O)nn(-c2ccccc2)c1N	498034081	QEXUORKYLVFCSY-UHFFFAOYSA-N	423.433	-0.057	30	20	HBED	
COc1ccsc1C=c1sc(=C(C#N)C(=O)N2CCCC2)n(CC(N)=O)c1=O	532194244	RCJKOMDGJHYFDV-UHFFFAOYSA-N	418.500	-0.409	30	20	HBED	
CCOC(=O)C1(O)CCN(C(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)CC1	571963862	JDIKCZGAPHCYIL-UHFFFAOYSA-N	412.406	-0.006	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC(NS(C)(=O)=O)CC1	610797719	CXMBDBRAMQMZFW-GFCCVEGCSA-N	414.509	-0.235	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2ccc3cnccc3c2)c(=O)n1CC(N)=O	618640153	XIJODXSPYOEPHI-UHFFFAOYSA-N	419.466	-0.275	30	20	HBED	
Cn1cc(S(N)(=O)=O)cc1C(=O)C(=O)N1CCN(c2ncccc2C#N)CC1	646603346	ZRFSIAZLINSNOZ-UHFFFAOYSA-N	402.436	-0.529	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CCc2c(C)[nH]c(-c3ccncc3)nc2=O)CC1	728531973	OHCQFLHNZGAGNV-UHFFFAOYSA-N	422.489	-0.033	30	20	HBED	
CS(=O)(=O)CCn1c(=C(C#N)C#N)sc(=Cc2cccc([N+](=O)[O-])c2)c1=O	729674473	HZXLYWSZDUOAKM-UHFFFAOYSA-N	404.429	-0.111	30	20	HBED	
CCn1cc(C=c2sc(=C(C#N)C(=O)NC)n(-c3ccc(OC)nc3)c2=O)cn1	732564773	QEUHZBRRZAENMZ-UHFFFAOYSA-N	410.459	-0.232	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1	750581940	LVMUGKAKWJVHLU-GOEBONIOSA-N	409.512	-0.156	30	20	HBED	
C[C@@H](CC(=O)N(CCO)CCN1CCOCC1)/N=C1/NS(=O)(=O)c2ccccc21	757108056	LOJAJFZHFXTPLS-HNNXBMFYSA-N	424.523	-0.343	30	20	HBED	
C#CCOc1ccc(F)cc1NC(=O)C(=O)Nc1cnn(CC(=O)NCCO)c1	762535609	HOEBSTMVNUTLNX-UHFFFAOYSA-N	403.370	-0.280	30	20	HBED	
C[C@H]1CN(c2ccccc2C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CCO1	771890369	PTMWUUBZBQVDJF-ZDUSSCGKSA-N	421.479	-0.379	30	20	HBED	
Cn1cc(S(=O)(=O)NN=CC[C@H]2CCCCC23OCCO3)c(=O)n(C)c1=O	788720673	RAWORIHNMPGQII-GFCCVEGCSA-N	400.457	-0.329	30	20	HBED	
C=CCN1CC[C@H](OC(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)C1=O	798591482	QDBKBBVMMFIULG-HNNXBMFYSA-N	407.448	-0.249	30	20	HBED	
CC1(C)NC(=O)N(CCS(=O)(=O)CCS(=O)(=O)c2ccc(C#N)cn2)C1=O	809173805	ORPYTHNLTOGHIL-UHFFFAOYSA-N	414.465	-0.528	30	20	HBED	
NS(=O)(=O)C1CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1	1116719103	UTQSDUSQASTSAK-UHFFFAOYSA-N	400.482	-0.605	30	20	HBED	
C=CCn1c(C)nnc1S(=O)(=O)[C@H](C)C(=O)N(CC)[C@H]1CCS(=O)(=O)C1	1116947061	WTUQSTRQPIWDIG-YPMHNXCESA-N	404.514	-0.030	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(-c2nc(-c3cn(C)c(=O)n(C)c3=O)no2)c1	1324712868	XAVIRUDSHPMQGK-UHFFFAOYSA-N	401.404	-0.288	30	20	HBED	
Cc1sc(NC(=O)CN2CCN([C@@H]3CS(=O)(=O)C[C@@H]3O)CC2)c(C#N)c1C	1341424105	JIMNEWLNXRAGDS-CABCVRRESA-N	412.537	-0.049	30	20	HBED	
CC(=O)N1CCN(CC(=O)N2CC[C@@]3(C2)CN(C(=O)C2(C#N)CCC2)CCO3)CC1	1778356553	JEXKNACPEPHYIH-OAQYLSRUSA-N	417.510	-0.326	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@]3(C)CCCN3)C[C@@H]21	1783531149	DQQLOIOVASDOIP-SNGDHGCUSA-N	404.511	-0.033	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)Cc3cnn(C)c3)C2)C1	1784570848	PMFMAWJDMCASOS-BBIZLLLXSA-N	401.467	-0.349	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CCC(=O)N3)C[C@@H]21	1786858264	NXCVNLUWVBLEOZ-JONQDZQNSA-N	405.499	-0.473	30	20	HBED	
O=C(/C=N/N1CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CNC(=O)C3)C[C@@H]21	1788603515	INIMMRXYVUEJTC-UFYGHIFRSA-N	405.499	-0.426	30	20	HBED	
Cn1cnc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC2(O)CCCCC2)n1	1797781536	NOBMEITWJZINTK-SCAQPMJSSA-N	401.467	-0.283	30	20	HBED	
O=C(CN(CCO)CCO)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C/N=C/c1ccco1	1798519758	SLXMZVAFONUQLI-XJZLKLOZSA-N	406.483	-0.377	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C)C2	1800454898	OTHYEMXJJSIUPU-LBKYZSNHSA-N	407.467	-0.421	30	20	HBED	
C#CCCC(=O)NC[C@H]1CCN(C(=O)c2cc(=O)n3[nH]nnc3n2)[C@@H]1c1cccnc1	1814103529	POPLWQRBQVRZJX-RDTXWAMCSA-N	420.433	-0.059	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc[nH]3)C2)C1	1829764388	KRVJAYCMQKHQCE-ZRHASKPBSA-N	403.439	-0.662	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](O)C(C)C)CCO2	1830860729	VEFSMFLMXSQWCM-CFPAGDMOSA-N	409.483	-0.682	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)N(C)C(C)=O)C2)C1	1831392990	IWUFCWXSGFXWGA-QINHECLXSA-N	409.483	-0.652	30	20	HBED	
C=CCC(CC=C)C(=O)N1CCOC[C@@]2(CN(C(=O)CC[C@H](N)C(N)=O)CCO2)C1	1835735654	KCUAPBRZOVQYKQ-LAUBAEHRSA-N	422.526	-0.196	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc[nH]c3nccc1-3)CCO2	1836440651	JOELYIPQUVHDID-FQEVSTJZSA-N	412.402	-0.328	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)/C=C\C(=O)NC4CC4)CCO3)C2)CC1	1837249798	KBGSPSDXHFXDBZ-XQQSMPNESA-N	402.451	-0.419	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCC(OC2CCN(C(=O)CNC(=N)N)CC2)CC1	1837842709	LHBWSFZKMGACCT-UHFFFAOYSA-N	421.546	-0.250	30	20	HBED	
CCc1cc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)nn1C	1840042493	XMZAGUQHHUCCJK-IBGZPJMESA-N	404.423	-0.860	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CC2(CCCN2C(=O)CNCP(=O)(O)O)C1	1842874295	VZJBZZNOTVEWJH-QANDDYDISA-N	418.387	-0.556	30	20	HBED	
COC(=O)[C@@H](c1cccc(C#N)c1)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	432907108	ZBHYAPZBRRMYPU-QGZVFWFLSA-N	400.435	-0.225	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)CCn1cc(S(N)(=O)=O)cn1	465274286	KHYHBXVRIYCRAQ-GFCCVEGCSA-N	404.456	-0.680	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN([C@@H]1CC(=O)N(c3ccc(C#N)cc3)C1=O)C2	466403393	GLIJRSHNBIHFCM-OAHLLOKOSA-N	423.433	-0.848	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCOC[C@@H]2C#N)CC1	471238161	GSJOOIROXNCWNH-INIZCTEOSA-N	403.464	-0.384	30	20	HBED	
N#CC1(NC(=O)CN2C(=O)C(=O)N(CCCN3CCOCC3)C2=O)CCCCC1	477628997	QOBISEHBKRFGND-UHFFFAOYSA-N	405.455	-0.158	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCN1CCCS1(=O)=O	481247896	YNDZPPDJMVGFCO-GFCCVEGCSA-N	400.482	-0.623	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)CC1	491077594	GPATWAMBLWIWRC-UHFFFAOYSA-N	415.450	-0.573	30	20	HBED	
CCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2c(C)cnn2C)c1=O	505682606	GDPZKRJUHSXZHS-UHFFFAOYSA-N	401.492	-0.276	30	20	HBED	
N#CCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1	508074053	AGPSASPCTOASGK-UHFFFAOYSA-N	414.509	-0.463	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCN([C@@H](C)C(=O)NC3CC3)CC2)CC1	512467246	AZIPDSYBSSRZFQ-PKOBYXMFSA-N	404.559	-0.037	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)N2CC[C@@H](OCCN3CCOCC3)C2)c1	521946521	QLUKHUBKRISLMC-QGZVFWFLSA-N	422.507	-0.214	30	20	HBED	
C=CCN(CCOC)C(=O)C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1	559672337	DTUCUPZRSXKSDH-UHFFFAOYSA-N	402.451	-0.464	30	20	HBED	
CC[C@@H](C)C(=O)C(C#N)=c1sc(=Cc2cccc(OC)n2)c(=O)n1CC(N)=O	572307206	IJGBYLUCSMYAEL-LLVKDONJSA-N	400.460	-0.083	30	20	HBED	
CS(=O)(=O)NC[C@@H]1CCC[C@@H]1NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	580020389	NOMXWEUWNHDERJ-ZFWWWQNUSA-N	414.509	-0.329	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1	735923784	XYJKMHIEHPMUPC-UHFFFAOYSA-N	406.464	-0.537	30	20	HBED	
C[C@@H](CC(=O)NCCN1CCCS1(=O)=O)/N=C1/NS(=O)(=O)c2ccccc21	742598118	DKRMKRUZPIENTR-LBPRGKRZSA-N	414.509	-0.345	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)Nc1ccc(-n2nccn2)nc1	757293835	PVBJAZNGKDMLDN-CYBMUJFWSA-N	418.421	0.000	30	20	HBED	
CN(C)S(=O)(=O)CCCS(=O)(=O)N1CCN(c2ccc(C#N)nc2)CC1	786909936	YXKFXVFHXYCNTN-UHFFFAOYSA-N	401.514	-0.313	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)NCc1cccc(C(=O)NCCN(C)C)c1)[C@H]1CCCO1	803660201	ZIOAIUNBLWRZCA-QZTJIDSGSA-N	400.479	-0.109	30	20	HBED	
COC(=O)CC[C@]1(C)NC(=O)N(CN2CCN(c3c(C#N)c(C)nn3C)CC2)C1=O	811767086	WCPHWWCDXVQCNF-IBGZPJMESA-N	417.470	-0.057	30	20	HBED	
C[C@H](C#N)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccn(C)n1	1508423947	JVBIJKNOXIFTKN-UKRRQHHQSA-N	422.515	-0.011	30	20	HBED	
CC(=O)N1CCN(CCn2c([C@H]3CCOC3)nnc2N2CCO[C@H](C#N)C2)CC1	1760622415	JBBYMDIIRWXFLM-DLBZAZTESA-N	403.487	-0.325	30	20	HBED	
Cc1ccc(=O)n(C(C)(C)C(=O)N2CC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)n1	1779236701	QYBHVEPWAZYCMJ-FQEVSTJZSA-N	416.434	-0.795	30	20	HBED	
CCOC(=O)c1cc(C(=O)N2CC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)ccn1	1780324111	ZATUNEVZMQXWJD-HXUWFJFHSA-N	415.402	-0.210	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)CNC(=S)NCC)C2)C1	1782642379	WIDFDOASFAGCJG-SFFCAUCYSA-N	423.539	-0.841	30	20	HBED	
C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C)CCO2	1783056362	XKVKRIKBHCGCKV-QEEYODRMSA-N	407.467	-0.180	30	20	HBED	
N#Cc1ccc(CCC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CNC(=N)N)C[C@@H]32)cc1	1783440916	FOOYZBJHYAHLFE-BZSNNMDCSA-N	412.494	-0.046	30	20	HBED	
C[C@@H](S)C(=O)N1CC[C@@]2(CN(C(=O)c3cc(=O)nc4cccnn34)CCO2)C1	1783896663	FJYQFBPWKJVMKJ-XIKOKIGWSA-N	403.464	-0.149	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H]1CNC(=O)O1)CCO2	1785375811	HSEOYMKHOHXFNI-OXJNMPFZSA-N	414.418	-0.125	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H]3CCCS3(=O)=O)[C@H]2C1	1790745489	RTNMIJDZSQCJRW-JSRQGNBESA-N	412.508	-0.418	30	20	HBED	
C=CCC(F)(F)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](N)CCC(N)=O)C[C@@H]21	1790877604	BRSZLZOWDSEJJY-XUXIUFHCSA-N	402.442	-0.230	30	20	HBED	
C[C@@H](C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21)n1cnnn1	1791687817	YFHSNVKNYBHRTB-DNXTYWCXSA-N	418.502	-0.315	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1O	1792451627	JVWSGCNPCKLLLF-ORDFZIBCSA-N	421.494	-0.173	30	20	HBED	
CS(=O)(=O)N1CCC(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC2CC2)CC1	1793258349	JBOIWIAZDWRHES-IZZQQSIFSA-N	423.535	-0.339	30	20	HBED	
O=C1NC[C@@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/O[C@@H]2CCCCO2)C3)O1	1793419723	LSNBDGYKXVDWFB-WRYZTLEMSA-N	410.427	-0.787	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C(=O)N(C)C)c1	1795463646	HRVZBUQDGXKQFZ-SCAQPMJSSA-N	400.435	-0.142	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)CS(C)(=O)=O)C2	1797706617	KDJXIPURFZZKGI-QMHWVQJVSA-N	416.540	-0.170	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](O)[C@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CC#N)C3)C1	1799198523	QELXGNREDTVOAC-LBKYZSNHSA-N	422.482	-0.283	30	20	HBED	
COC(=O)[C@@H]1CCC[C@H](C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)C1	1800781265	VHLUHIBAWXPOJO-KCTHJMFYSA-N	406.435	-0.357	30	20	HBED	
CC(C)(C)OC(=O)N1CC[C@](O)(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CC#N)C3)C1	1801051218	BPXDAKKXQMAXMS-FKEXNYPISA-N	422.482	-0.138	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC2(CCN(C(=O)CN3CCNC3=N)CC2)C1	1804853896	XHODZLKSMMHBEB-PLNGDYQASA-N	416.526	-0.084	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCn3ccnn3)C2)C1	1831438349	OOYLAOLEYZYVQH-VQIMIIECSA-N	407.471	-0.284	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC(=O)NC3)C2)C1	1831483869	QNZJNSLIIMAFAM-SIXWZSSISA-N	413.540	-0.077	30	20	HBED	
CCc1ncccc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1833518221	PRSYOGGWODDOJC-HXUWFJFHSA-N	401.419	-0.198	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ncnn3C)CCO2)C1	1833842722	VTLYDHACXNPNOJ-IFXJQAMLSA-N	407.471	-0.542	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H]3CCC(=O)N3)CCO2)C1	1835308740	LHTAMNUNZSGPDM-SIFCLUCFSA-N	409.483	-0.706	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)CSc4nc[nH]n4)C3)C2)CC1	1835348250	SNNJSYWXFXLQIJ-KRWDZBQOSA-N	406.468	-0.343	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1nccnc1C(N)=O)CCO2	1838331142	TXWODKYKZOEUBG-IBGZPJMESA-N	401.423	-0.941	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@H]4CCC(=O)N4)C3)C2)c1	1838734940	QDYLXFPEKFMQOU-AUUYWEPGSA-N	401.423	-0.765	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cncc(S(C)(=O)=O)c3)C2)C1	1839807024	KVRCBQZLAUFOFA-GOSISDBHSA-N	407.448	-0.812	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccc(N4CCOCC4)n3)C2)C1	1839807854	FSFUGKDBHKUPBK-NRFANRHFSA-N	414.462	-0.379	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)n1cnnn1)CCO2	1840474496	UNIPNXGNNLDQGM-VQIMIIECSA-N	422.486	-0.327	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@H]4CCC(=O)NC4)C3)C2)CCC1	1840811749	VZPLKAQHSSLHML-MGPUTAFESA-N	404.467	-0.337	30	20	HBED	
C=C(C)[C@H]1OCC[C@H]1CNC(=O)C(=O)N1CCN(c2ccc(C(N)=O)cn2)CC1	430380341	WNGCLROGGZIFLI-WMLDXEAASA-N	401.467	-0.074	30	20	HBED	
CC(C)NS(=O)(=O)NCCNC(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1	430443943	FTYZCZVFSVKUJJ-LBPRGKRZSA-N	417.513	-0.826	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN([C@@H]1CCN(c3sccc3C#N)C1=O)C2	467289408	MSACTGBYYDRCQJ-CYBMUJFWSA-N	415.479	-0.313	30	20	HBED	
N#Cc1cccc(CN2C(=O)CC[C@@H]2C(=O)Nc2cnn(CC(=O)NCCO)c2)c1	476161237	RPZGYGMDBMKRKY-QGZVFWFLSA-N	410.434	-0.007	30	20	HBED	
N#Cc1ccc(S(=O)(=O)CCN2CCN(C(=O)CN3C(=O)CCC3=O)CC2)cc1	484897673	GJNWTRHWKFFJFO-UHFFFAOYSA-N	418.475	-0.375	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(C(=O)N(C)C)cc2)CC1	491233579	BXBWNCKXLZNFNK-UHFFFAOYSA-N	401.467	-0.227	30	20	HBED	
N#C[C@H]1CN(CC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)CCO1	520698433	OOGJZYGADNHBBC-YJBOKZPZSA-N	400.435	-0.278	30	20	HBED	
C=CCOC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C)C(=O)OC	619511385	NAKVQBRPYHPYAI-AWEZNQCLSA-N	415.468	-0.480	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NCCS(C)(=O)=O)cc1	737238862	WXQSFEDEALAUKZ-UHFFFAOYSA-N	403.482	-0.408	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2sc(C)nc2C)c1=O	758069731	WJEIFJUEDGFDPW-UHFFFAOYSA-N	402.501	-0.118	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cnc(C(C)C)s2)c(=O)n1CC(N)=O	758589394	QKAJGRPIJPGTRV-UHFFFAOYSA-N	417.516	-0.220	30	20	HBED	
COC(=O)c1cn(CCNC(=O)C[C@@H](C)/N=C2/NS(=O)(=O)c3ccccc32)nn1	791278769	LZPSQFAXELVSAT-LLVKDONJSA-N	420.451	-0.302	30	20	HBED	
CN(C)c1cc(C#N)cc(C(=O)OCC(=O)NC(=O)N[C@@H]2CCS(=O)(=O)C2)c1	814573834	VFWBUIIUKOJXRP-CYBMUJFWSA-N	408.436	-0.206	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN[C@H](CC(N)=O)C3CCOCC3)CC2)o1	1320393014	GLIWNLUCMRZQAR-OAHLLOKOSA-N	404.471	-0.237	30	20	HBED	
CCn1nccc1C=c1sc(=C(C#N)C(=O)[C@H]2CCCOC2)n(CC(N)=O)c1=O	1321539721	APIYUFTZXDIUNE-LBPRGKRZSA-N	415.475	-0.890	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)c3cccc4c3OCCO4)C2)C1	1777840227	NKNPIBKCIHMASL-HXUWFJFHSA-N	400.387	-0.011	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)C3CCC4(CC3)OCCO4)C2)C1	1782943674	KMFURBHSSSIPFM-IBGZPJMESA-N	406.435	-0.162	30	20	HBED	
C=CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN(C)C(=O)C(=O)O)C[C@@H]21	1784505990	XBFACSVZSLVQNJ-AJNGGQMLSA-N	411.455	-0.900	30	20	HBED	
NC(=O)NCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/O[C@@H]3CCCCO3)[C@H]2C1	1788661141	BIFHWQBIXGXVHV-COYGRFFBSA-N	411.459	-0.837	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CC(=O)NC3=O)C[C@@H]21	1789954257	YHJYMCAFIJSGGT-AJNGGQMLSA-N	423.470	-0.681	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CC(c2ccccc2)=NO1	1793281038	MVCSQCWYGINUAZ-DOHHPOSVSA-N	411.414	-0.143	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1C(=O)CNC1=O	1793762226	ZRRXSQZAZXACHG-BASYENTBSA-N	404.467	-0.104	30	20	HBED	
C#CCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1n[nH]c2c1CS(=O)(=O)C2	1795932279	XBDWUIHRYAKFQF-DRXBFXEBSA-N	406.464	-0.545	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)n1ccnn1)C2	1799306816	NNOGKNPLMSJDDN-PNBKFKSVSA-N	405.455	-0.062	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)COc2ccc(O)nn2)c1	1800207301	KYGCBULYOUODCI-IVWMJMPLSA-N	412.406	-0.336	30	20	HBED	
NC(=O)NCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=C/C(=O)c1cccs1)C2	1802161179	OENYSGPYLJHPNU-GVBSGIKUSA-N	406.464	-0.255	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1810565307	QFBCWTAOZPDTRE-BXWFABGCSA-N	416.434	-0.674	30	20	HBED	
CC(C)(C#N)C(=O)N[C@H]1CCc2nc(NC(=O)CN(CCO)CCO)sc2C1	1825318988	FESGXEUMMOHNGK-LBPRGKRZSA-N	409.512	-0.109	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCc3ccoc3C1)CCO2	1830940861	XFHGQHFUZOKQMN-IIBYNOLFSA-N	416.430	-0.071	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831216277	IRPBIZHMNYRBMB-QRWLVFNGSA-N	406.483	-0.436	30	20	HBED	
CC[C@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)N(CC)CC	1831675363	PJOSAUDAMMEDRP-OXQOHEQNSA-N	409.483	-0.349	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC(OC2CCN(C(=O)Cn3cnnn3)CC2)CC1	1836857557	QPIIDFQNMKDSQN-OAHLLOKOSA-N	404.471	-0.290	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCN3CCOC3=O)C2)C1	1840161301	KNAOMGURZJRCRY-SUMWQHHRSA-N	401.485	-0.397	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(N)=O)cn1	427861525	CQNXMFSDODFZLY-MRXNPFEDSA-N	401.448	-0.166	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CC[C@@H](CN2CCOCC2)C1	460618882	KLAFJRGYAPIVJC-KRWDZBQOSA-N	423.477	0.567	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCc2nn(C)c(=O)cc2C1	482500479	ARJUNHUFBWJIDE-LBPRGKRZSA-N	401.448	-0.096	30	20	HBED	
CNS(=O)(=O)C[C@H]1CCCN1CC(=O)N1CCN(c2oc(C)nc2C#N)CC1	494686350	BXYBKDIUXCFJTR-CQSZACIVSA-N	410.500	-0.483	30	20	HBED	
C=CCN(C(=O)[C@H](C)NS(=O)(=O)c1c(C)nn(C)c1C)[C@@H]1CCS(=O)(=O)C1	525168006	WASHCEKIFSXGIG-GXTWGEPZSA-N	418.541	-0.095	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)NCCN3CCNC(=O)C3)n2)c(Cl)c1	542992810	WSLBYVDHKOZPJI-UHFFFAOYSA-N	415.841	-0.116	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NCCNS(=O)(=O)c2ccccc2)C1=O	550346007	PSGBKNBGUQSBGJ-HNNXBMFYSA-N	408.480	-0.674	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC2CCN(c3nccs3)CC2)CC1	552185505	UUKKZNHVHDZMIY-UHFFFAOYSA-N	420.539	-0.326	30	20	HBED	
N#Cc1ccc(CNC(=O)C(=O)NCCNS(=O)(=O)Cc2ccon2)c(F)c1	586862248	OYRMXRLGMJMYHA-UHFFFAOYSA-N	409.399	-0.463	30	20	HBED	
Cc1ccsc1C(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CC(N)=O	589157184	QJRFLHRXHAEKES-UHFFFAOYSA-N	413.484	-0.116	30	20	HBED	
CCCCNC(=O)C(C#N)=c1sc(=Cc2ccccc2F)c(=O)n1CC(N)=O	608911362	CHDWQIRUWWPUCX-UHFFFAOYSA-N	402.451	-0.046	30	20	HBED	
CCOC(=O)CNC(=O)[C@@H]1COCCN1C(=O)COc1ccc(C#N)cc1OC	619874978	OQJJCEWMKNKFOR-AWEZNQCLSA-N	405.407	-0.148	30	20	HBED	
C#CCN1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1	749875036	BENYZNKSFANHML-UHFFFAOYSA-N	407.492	-0.136	30	20	HBED	
Nc1nsc(N2CCN(C(=O)CC/N=C3/NS(=O)(=O)c4ccccc43)CC2)n1	758598004	XJJDMWHEERBQMX-UHFFFAOYSA-N	421.508	-0.102	30	20	HBED	
N#Cc1cccc([C@@H]2CN(C(=O)CNS(=O)(=O)c3c[nH]c(C(N)=O)c3)CCO2)c1	762382234	CQFIEJJQPMGJBW-INIZCTEOSA-N	417.447	-0.136	30	20	HBED	
NC(=O)[C@@H]1CCCCN1C(=O)COC(=O)C/N=C1/NS(=O)(=O)c2ccccc21	791260122	SJFUHLURPLNMQC-LBPRGKRZSA-N	408.436	-0.865	30	20	HBED	
Cc1oc(C#N)cc1C(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	797833026	DQBMGVXLRKEFQU-ZDUSSCGKSA-N	401.466	-0.266	30	20	HBED	
CC(C)NC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1288245126	ZSXNRQZWEWVMRG-LSDHHAIUSA-N	400.487	-0.070	30	20	HBED	
CCS(=O)(=O)NCCn1c(CN2CCCC2=O)nnc1N1CC[C@@](F)(C#N)C1	1747449298	YINUIXWSZWAFMW-MRXNPFEDSA-N	413.479	-0.218	30	20	HBED	
C[C@H](S)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cc(=O)n3[nH]nnc3n1)C2	1782181549	SZBDXTUJIHWKRA-GSDQYQHOSA-N	421.483	-0.742	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CNC(=S)NCC)C[C@@H]21	1784483432	XVQFVRGMFWRCBT-VGWMRTNUSA-N	410.540	-0.512	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](N)c1ccccn1	1795608262	IXGMHIAKAQTNAK-OSUKBHPZSA-N	413.478	-0.471	30	20	HBED	
N#CCCC(=O)NC[C@H]1CCN(C(=O)c2cc(=O)n3[nH]nnc3n2)[C@H]1c1cccnc1	1806861924	GCKRGFIJIPRCMB-DYVFJYSZSA-N	421.421	-0.169	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)/C=C\C(=O)NC1CC1)CC2	1825666457	CTEAIZRPPBMXTE-GZTOBOFZSA-N	402.432	-0.022	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)NC(=O)CC)C2)C1	1831420158	SFAGHEQHEZCVCD-JXXFODFXSA-N	411.499	-0.051	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCc1ccc(F)nc1)CCO2	1832837960	JAKBILZAKSNDPI-FQEVSTJZSA-N	419.409	-0.302	30	20	HBED	
N#CCC(=O)N1CCC(N2CCC(NC(=O)CNCP(=O)(O)O)CC2)CC1	1834666471	XBTBZDQKVAEISW-UHFFFAOYSA-N	401.404	-0.804	30	20	HBED	
CC(C)CNC(=O)C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1835129111	GEFMTGIGSMOMGS-UHFFFAOYSA-N	406.483	-0.582	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](O)Cc3ccccc3)C2)C1	1840044649	PLYNZZTYQGKZRM-LAUBAEHRSA-N	416.430	-0.866	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)[C@@H](COC(C)=O)OC(C)=O	1847261898	HOPZFEGCLKPBLE-LRMMWFMTSA-N	421.450	-0.459	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NCCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCO1	409516537	IFGBWRXHVWZWBK-GFCCVEGCSA-N	404.426	-0.573	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)CC1	460729547	TUSMXMGTRVAKIF-UHFFFAOYSA-N	422.449	-0.476	30	20	HBED	
CN(CC(=O)NC[C@](C)(O)CN1CCOCC1)S(=O)(=O)c1ccc(C#N)cc1	480492472	AYSQQTOITTUXKJ-SFHVURJKSA-N	410.496	-0.622	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)Cn1cc(Br)c(O)nc1=O	539355788	CQOOBOGGBMFKBJ-UHFFFAOYSA-N	410.232	-0.020	30	20	HBED	
CN1CCN(C)[C@H](CNC(=O)C(=O)N[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)C1	558218906	RFSFYNZJNYMOQA-MSOLQXFVSA-N	412.494	-0.468	30	20	HBED	
CC(C)[C@H](NC(=O)CNS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCOCC1	569415082	YAFMYWJHLXKJAS-KRWDZBQOSA-N	408.480	-0.164	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@H](C)[C@@H]3CN(C)CCO3)CC2)c1C#N	589138909	KLZBDXBBBKDYMB-ZBFHGGJFSA-N	403.487	-0.916	30	20	HBED	
C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CN2CCN(C(=O)C(=O)NC3CC3)CC2)C1=O	725767187	KGGTWIGAOIVENI-NRFANRHFSA-N	424.461	-0.294	30	20	HBED	
CC(C)(CO)C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	726667680	LFPFEWVCTAOXPI-UHFFFAOYSA-N	409.464	-0.047	30	20	HBED	
COCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCC(=O)NCC#N	731240009	YIOIVLPSJFOSEF-IBGZPJMESA-N	400.391	-0.205	30	20	HBED	
C#CCOc1ccc(F)cc1NC(=O)C(=O)N1CCN(CC(=O)NCCOC)CC1	749666365	JGEUFIVHEHASPM-UHFFFAOYSA-N	420.441	-0.317	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCC(=O)N1CCCC[C@@H]1C(N)=O	767638695	VMUAYYPGRXFGRF-SWLSCSKDSA-N	422.463	-0.365	30	20	HBED	
C[C@H](C(=O)NC1(C#N)CCC1)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	787263832	XJJDHXPOCQRBPW-ZIAGYGMSSA-N	418.541	-0.928	30	20	HBED	
C#CCN=c1nc(N2CC[C@](C)(C(=O)NC)C2)[nH]c(N2CC[C@](C)(C(=O)NC)C2)n1	804683243	RJHDPQCLYOPZSF-PMACEKPBSA-N	414.514	-0.737	30	20	HBED	
CN(CCS(C)(=O)=O)C(=O)C(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O	808181304	WFEPDSBYZVBHOU-OAHLLOKOSA-N	406.464	-0.327	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)NC(=O)c2ccn(-c3cccc(C#N)c3)n2)CC1	813949041	NLZVLWBQSHHPFF-UHFFFAOYSA-N	402.436	-0.117	30	20	HBED	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H]2CCN(O)C2=O)o1	820173807	DAXXVVAMVLVBDH-MNOVXSKESA-N	415.424	-0.284	30	20	HBED	
C[C@H](OC(=O)CNS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC[C@@H](C(N)=O)C1	913300724	ABXRNKPWCDMEED-GXTWGEPZSA-N	422.463	-0.508	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)COc3ccc(O)nn3)CCO2)C1	1778972354	BRIHFIWIGGQTRT-VLIAUNLRSA-N	420.466	-0.036	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(CN(C(=O)CS(=O)(=O)CC)CCO2)C1	1781263877	HSTRCJSBFLZXOB-GOSISDBHSA-N	416.496	-0.240	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1ccc3c(c1)NC(=O)CO3)CCO2	1783563853	CNWXAYWDLJUZHT-HXUWFJFHSA-N	413.386	-0.451	30	20	HBED	
O=C(O)C#CC(=O)NC1(c2ccc(NC(=O)[C@@H](O)N3CCOCC3)cc2)CCC1	1789557103	PFSVBYCOBWHJMF-LJQANCHMSA-N	401.419	-0.141	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cn3nccn3)[C@H]2C1	1789967028	ILWSKBICBSISAY-YBVPMBIDSA-N	402.455	-0.884	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](O)c1ccco1	1792510281	SFEZPQWNTHUGCH-QFQKIFGPSA-N	403.435	-0.239	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNC(=O)c1cc(C)on1)C2	1793358226	XSPBJKIYFUHSBL-ZXFNITATSA-N	420.466	-0.106	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(=C)CC(=O)OCC)C2	1797946004	FOWKVPZNXWJXOM-ZXFNITATSA-N	407.467	-0.224	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1c[nH]c(=O)cn1	1798635032	QSMJTEZKGSPHIS-FVCICTRLSA-N	404.423	-0.518	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@H](C)NC=O)c1	1799288724	HBWBSENJJHKUOV-PTOXDTDZSA-N	400.435	-0.095	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@H]1CCN(C(=O)[C@@H](N)CN)[C@H]1c1cccnc1	1802482630	MVUUMOHUZNFHRD-OPYNEWBTSA-N	400.483	-0.768	30	20	HBED	
CNC(=S)NCCC(=O)N1CCCC[C@H]1c1cc(NC(=O)C#CC(=O)O)n[nH]1	1822201890	WWDJMYWDZRMSMM-LBPRGKRZSA-N	406.468	-0.026	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NC(C)=O)C2)C1	1831388715	WHJLTXBYUOXLGL-MGPUTAFESA-N	409.483	-0.604	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCCCC3=O)C2)C1	1831402225	RDVCSFXWQFKWAD-DYESRHJHSA-N	421.494	-0.506	30	20	HBED	
C=C(C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CNC(=O)O1)CCO2)C(F)(F)F	1831577199	UELAZCDDXBFEAW-NHYWBVRUSA-N	407.345	-0.330	30	20	HBED	
Cn1ncnc1C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1833840890	BFCMUNHBOZCVLM-LJQANCHMSA-N	419.486	-0.833	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@]3(CN(C(=O)c4nccnc4C(N)=O)CCO3)C2)C1	1838324059	AOJPVZYPYYMCNF-HXUWFJFHSA-N	415.450	-0.388	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)n1ccnn1)CCO2	1839705328	DCEHLDNZOPDZFQ-GPMSIDNRSA-N	405.455	-0.666	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1840042174	FVCJYCFVVKTECU-OAQYLSRUSA-N	418.446	-0.771	30	20	HBED	
CCNC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1	33009485	ICBQDIMKOIPRDM-UHFFFAOYSA-N	407.496	-0.228	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NCc2ccc(N3CCCS3(=O)=O)c(F)c2)CCO1	409509474	WTRIYXRYNIBMHD-ZDUSSCGKSA-N	418.472	-0.076	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NCCNS(=O)(=O)c1ccc(C)cc1	409542260	ABMRXXDTFTUDSR-UHFFFAOYSA-N	404.514	-0.030	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)C1=O	440254221	KIRYLOFXLJMGCW-MRXNPFEDSA-N	407.434	0.382	30	20	HBED	
CC(=O)N1CCN(CCNC(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	480788851	JQYSQKCYGLGMMZ-AWEZNQCLSA-N	407.496	-0.495	30	20	HBED	
CCS(=O)(=O)N(C)CC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	486646612	RUWCFNJTSBHCRB-UHFFFAOYSA-N	414.509	-0.327	30	20	HBED	
C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1nnnn1C	517182512	NIKZIFMAROPNLL-LBPRGKRZSA-N	411.492	-0.653	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(CC(=O)NCC(=O)OC)cc2)C1=O	522975316	HRFQZAQDXGVCKN-UHFFFAOYSA-N	416.390	-0.566	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cccc(OCC)n2)c(=O)n1CC(N)=O	532419446	ULBRISJOKBJVFR-UHFFFAOYSA-N	415.475	-0.782	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCC([C@]3(C)NC(=O)NC3=O)CC2)CC1	537049182	WSICOSVSHWUCJX-UZLBHIALSA-N	404.515	-0.011	30	20	HBED	
N#C[C@@H](C(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)N1CCS(=O)(=O)CC1	732909491	BKJHSYDVFKFFFA-MJBXVCDLSA-N	409.464	-0.482	30	20	HBED	
CCN(C(=O)CON=C(N)c1ccc(S(C)(=O)=O)cc1)[C@@H]1CCS(=O)(=O)C1	754280908	OSJFFEGEKSSZDR-CYBMUJFWSA-N	417.509	-0.237	30	20	HBED	
CCOC(=O)[C@H]1CCC(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[C@H](C)C1	761266190	FEVUOAFSQMTEGI-MNOVXSKESA-N	400.457	-0.282	30	20	HBED	
C#CCN(C)CCCNC(=O)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccn1	815861262	ZDSRGDATBYUWBJ-UHFFFAOYSA-N	407.496	-0.124	30	20	HBED	
CC(C)OCCCNC(=O)[C@H](C#N)C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1	916872080	BOXCXDNRGWJWLB-CYBMUJFWSA-N	401.423	-0.114	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)NCCCC(N)=O)cc1	918269656	GMWJRNIJGFLREY-QNGOZBTKSA-N	409.468	-0.180	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)COc3ccc(O)nn3)C2)C1	1782677828	YMGADRWEZUITKS-XOBRGWDASA-N	420.466	-0.036	30	20	HBED	
CCC(=O)N[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1793244930	OPZVTZXHYOLRPK-PNBKFKSVSA-N	407.515	-0.227	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCc1cn[nH]c1	1794059801	JVWZOJUVDRXKSZ-DUGXABPWSA-N	401.467	-0.210	30	20	HBED	
C#CC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H]1CSCN1C(=O)[C@@H]1CCC(=O)N1	1801447301	QNHDHWVRCLIAQN-AIEDFZFUSA-N	404.492	-0.562	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)NC(=O)CC)C2)C1	1831388821	YBOJWVCSUJMTJP-QINHECLXSA-N	409.483	-0.604	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3ccc(O)cn3)C2)C1	1831402966	USPHBLZZMCEFJQ-KKSFZXQISA-N	417.462	-0.176	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)OCC=C)CCO2	1831420676	YSPNDFBQSIKAHX-SXQBJFQMSA-N	421.494	-0.108	30	20	HBED	
O=C1NC[C@@H](C(=O)N2CCO[C@@]3(COCCN(C(=O)/C=N/N4CCCCC4)C3)C2)O1	1831570634	DETMZTCAHHNWDZ-HJUBCXRPSA-N	423.470	-0.977	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@]2(CN(C(=O)c3cccc(=O)n3O)CCO2)C1	1833469104	ZTCBTVFBDBAADP-IBGZPJMESA-N	404.423	-0.295	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cccnc1CS(C)(=O)=O)CCO2	1833565529	OBGYOOCTUHWHKK-LJQANCHMSA-N	421.475	-0.671	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)CC[C@H](N)C(N)=O)CC2)CC1	1834733653	DMXOCDIJARDGTJ-QAPCUYQASA-N	421.542	-0.811	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(=O)N(C)C)CCO2	1835434805	NFXXOLYEFGRKGX-IBGZPJMESA-N	411.455	-0.960	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CNCP(=O)(O)O)CCO2)C1	1835542292	KLRFORKERSCFLD-PBHICJAKSA-N	419.415	-0.620	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](N)Cc1cccnc1)CCO2	1836506149	PVBIVQRYCFADES-URLQWDBASA-N	408.524	-0.274	30	20	HBED	
Cc1cccc(CCC(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)n1	1840041009	KTNYRMAGUKBSKI-NRFANRHFSA-N	415.446	-0.133	30	20	HBED	
CN[C@H](CC(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2)C(=O)O	1840812687	FQDGCNWGGRSLIR-KUHUBIRLSA-N	408.455	-0.801	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCCC12CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1844385317	OJHKSGUKGHRRSK-DXTMGYRDSA-N	410.471	-0.130	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NC[C@H](O)COc2ccc3c(c2)CCC(=O)N3)CCO1	410126871	FSRHAFWJPXLMOO-ZFWWWQNUSA-N	410.452	-0.630	30	20	HBED	
C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)C(=O)NCC(=O)NCC#N)cc2)C1	509011802	CIODOCUNPGQQMO-ZDUSSCGKSA-N	421.479	-0.198	30	20	HBED	
C[C@@H](NC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1)[C@@H](C)N1CCOCC1	557706421	GHVQBQLAFIVKRR-HZPDHXFCSA-N	400.483	-0.173	30	20	HBED	
CCOC(=O)c1ccc(N2CC(NC(=O)C(=O)NC3CCN(CC#N)CC3)C2)nc1	588125055	VKLAWEODJWZGIU-UHFFFAOYSA-N	414.466	-0.333	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccccc2[N+](=O)[O-])c(=O)n1CC(N)=O	608911867	TWOSCWNKJPNJTF-UHFFFAOYSA-N	413.415	-0.891	30	20	HBED	
CNC(=O)CNC(=S)NN=Cc1ccc(OCC(=O)N2CCOCC2)c(OC)c1	731929499	SJNBINCHPDPARN-UHFFFAOYSA-N	423.495	-0.523	30	20	HBED	
CCOCCCNC(=O)[C@@H](C#N)C(=O)c1cc(C)c2c(=O)n(C)c(=O)n(C)c2n1	739142523	ALNHFIJXXZJYMM-LBPRGKRZSA-N	401.423	-0.194	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CC[C@H]3SCCS[C@H]23)CC1	809530405	UNQFLCPELQQSAN-IIAWOOMASA-N	412.581	-0.071	30	20	HBED	
C=C(C)CN(CC)C(=O)[C@@H](C)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	920409326	ZECKLXDQJXHISA-CVEARBPZSA-N	421.585	-0.066	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N(Cc2cccnc2)[C@@H]2CCS(=O)(=O)C2)CCO1	1321686120	QRPPLFNJJGIPSM-CABCVRRESA-N	400.482	-0.460	30	20	HBED	
C=C(Cl)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N(C)CCNS(C)(=O)=O	1749253377	ZGSVMCJMBHEOFO-JTQLQIEISA-N	414.941	-0.374	30	20	HBED	
O=C1CC[C@@H](C(=O)N2CCO[C@]3(CCN(C(=O)/C=N/O[C@H]4CCCCO4)C3)C2)N1	1779100954	HMQIEUYDRFBDFK-YDLPLLNASA-N	408.455	-0.376	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H](S)C(C)C)CCO2	1779311004	PPFUWQPKKROWKW-RLFYNMQTSA-N	401.529	-0.078	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@@H](C)S)C2	1779559292	CXXKHVVGQOXGOR-MJXUCMMTSA-N	401.529	-0.030	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CC[C@]3(C2)CN(C(=O)[C@@H]2C[C@H](O)CN2)CCO3)c1	1780173035	RWEZRFUDPCABFX-MDKPJZGXSA-N	414.462	-0.267	30	20	HBED	
N=C1NCCN1CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#Cc3ccccc3)[C@H]2C1	1786560331	MDKLHZWCMQWUPR-FHWLQOOXSA-N	409.490	-0.142	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cc3cnn(C)c3)[C@H]2C1	1791666217	XTXMNHQDJDZCAO-PKTYMYEJSA-N	415.494	-0.199	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C[C@H]1NC(=O)NC1=O	1794207074	NQHKEELYBCCHET-XJFOESAGSA-N	404.471	-0.495	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CNCP(=O)(O)O)C2	1796045023	LNFUZGVLCYCMFS-BTTYYORXSA-N	415.431	-0.369	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(=C)CC(=O)OCC	1799304200	WPLDXGGUNZRRSN-AFIMGQEJSA-N	407.467	-0.224	30	20	HBED	
CCNC(=S)NCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C#N)c[nH]1)C2	1800186992	OEIIJVSPIWATNN-YWVIFJGQSA-N	404.496	-0.426	30	20	HBED	
N#CC1(C(=O)Nc2nc3c(s2)C[C@@H](NC(=O)CN2C(=O)CNC2=O)CC3)CC1	1814464994	TZEDSZSIYMNFLQ-VIFPVBQESA-N	402.436	-0.089	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnsn3)C2)C1	1829763842	DPEIODLYQOTOBL-DDKKJVIOSA-N	421.479	-0.534	30	20	HBED	
NC(=O)c1nccnc1C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831216263	HOOXBQKNUHZUMF-FQEVSTJZSA-N	413.434	-0.941	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccncc3=O)C2)C1	1831496670	ZXZHHKPSCUBYRB-MJGOQNOKSA-N	424.523	-0.346	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)Cn3cncn3)CCO2)C1	1837639542	KRQWZPBBXZTDAG-HLIPFELVSA-N	419.482	-0.591	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCOC[C@]2(C1)CN(C(=O)COCCO)CCO2	1839194382	BOIYFXYKILXBMW-LKQKOTCASA-N	409.439	-0.836	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCN(C)CC3)C2)C1	1839841984	HEKOIWBTWCVFNC-RXVVDRJESA-N	408.543	-0.098	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)/C=C(/C)C(=O)O)CCO2	1840835262	DRDYXFJLNQZHNR-ZKYHQKQRSA-N	421.450	-0.668	30	20	HBED	
O=C1CN(CC(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)C#CC2(O)CCCCC2)C(=O)N1	1848068243	ZDTFCNKDLJSBRC-GJZGRUSLSA-N	402.451	-0.561	30	20	HBED	
COCCCN(CC(=O)NCC#N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	111190483	NGSJCAQDSRGJDX-UHFFFAOYSA-N	400.439	-0.350	30	20	HBED	
Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)N3CCO[C@H](C#N)C3)CC2)cc1	409592949	GDCIEJIBAZHWJW-QGZVFWFLSA-N	408.480	-0.013	30	20	HBED	
CCOC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	487113486	GISGJNWSEWBJNH-OLZOCXBDSA-N	424.479	-0.249	30	20	HBED	
CN(CC(=O)NC1CCN(S(C)(=O)=O)CC1)S(=O)(=O)c1ccc(C#N)cc1	495881353	OSLJAYLJMCSELS-UHFFFAOYSA-N	414.509	-0.281	30	20	HBED	
CNS(=O)(=O)c1cccc(NC(=O)[C@H](C)NS(=O)(=O)N(C)CCC#N)c1	519282785	QAJDHJXKFFABKZ-NSHDSACASA-N	403.486	-0.398	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)CC(=O)N1CCN(CC(=O)NC(C)(C)C)CC1	535545326	GATWGLBRPQSMOB-UHFFFAOYSA-N	418.546	-0.213	30	20	HBED	
N#CCc1cccc(C(=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)c1	609851798	TZKPPLYYDPDPIR-QGZVFWFLSA-N	404.492	-0.186	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@@H]2CC(=O)N(C[C@H]3CCCN3CC)C2)CC1	729628112	UVRXPFTYSNKPQI-QZTJIDSGSA-N	403.527	-0.787	30	20	HBED	
CCOC(=O)CON=C(C(=O)N[C@H]1C[C@@H](C)N(c2cnn(C)c2)C1=O)c1cc[nH]n1	772309953	BWRFQOYYTLHUGL-RISCZKNCSA-N	417.426	-0.263	30	20	HBED	
C#CCn1cc(CNC(=O)[C@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)cn1	807942109	IWKOBORSBMIJLL-AWEZNQCLSA-N	401.448	-0.167	30	20	HBED	
CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	825375062	GFLRPEXQWDHMLT-VOJFVSQTSA-N	404.427	-0.580	30	20	HBED	
CC(C)NS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CCO[C@@H](C#N)C1	1360313926	VKZWPKWWULRGCO-ZDUSSCGKSA-N	406.472	-0.208	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC[C@]2(CN(C(=O)C#Cc3ccccc3)CCO2)C1	1778782481	LVWJPMPOSLWUHC-NQIIRXRSSA-N	415.446	-0.068	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CC(=O)NC3=O)[C@H]2C1	1785031755	WGPLIQUOYSAITQ-QPSCCSFWSA-N	423.470	-0.681	30	20	HBED	
N[C@@H](CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21)c1cccnc1	1786932355	XKDQYTHFEPZHSU-QAETUUGQSA-N	400.435	-0.461	30	20	HBED	
O=C(/C=N/N1CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3c[nH]c(=O)cn3)C[C@@H]21	1788603285	QNTAISABLNPMDS-LJXIZZKZSA-N	416.482	-0.165	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NC(C)=O)C2	1792484810	VECILBDLQBSLOH-IXEWYLERSA-N	406.483	-0.651	30	20	HBED	
C#CCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](CO)NC(=O)OC(C)(C)C	1796300075	FXUGNXRQTWUHLJ-IVSAIRAKSA-N	409.483	-0.125	30	20	HBED	
N#CC1(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CS(=O)(=O)N2CCCC2)CC1	1796437834	PQNUQWGHJLHKCB-MIFYACCESA-N	410.496	-0.695	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccc(=O)n1O)C2	1797707615	RQVYCBQDXKVHPM-IARIHHJXSA-N	405.451	-0.138	30	20	HBED	
C=C(C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](O)NC(=O)OCC)C2)C(F)(F)F	1800550915	BTAKKJWVBVPQJV-NOHGZBONSA-N	409.361	-0.241	30	20	HBED	
CC(C)(C)OC(=O)NCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1801957986	GANIRYZXIHUBLF-FVCICTRLSA-N	409.439	-0.421	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3nccn3C)C2)C1	1829764475	MXOGLLCGLZVKEU-BBIZLLLXSA-N	417.466	-0.652	30	20	HBED	
COc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC4CC4)CCO3)C2)nn1	1831216312	KRERLUOKGKULSI-HXUWFJFHSA-N	400.435	-0.031	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(O)ncn3)CCO2)C1	1831726923	DQOYOHXBDWTGTG-KUHUBIRLSA-N	404.423	-0.710	30	20	HBED	
C#CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)CNC(=O)N(C)C)CC2)CC1	1833463933	GMRJOGJQJRSSES-MRXNPFEDSA-N	421.542	-0.133	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1[nH]nnc1C)CCO2	1836295540	NZFORDQMWUEZLW-HMECNJMJSA-N	418.454	-0.958	30	20	HBED	
N#CC1(C(=O)N2CCC(OC3CCN(C(=O)C[C@@H]4NC(=O)NC4=O)CC3)CC2)CC1	1837115113	GKCMXIMARSEPSL-HNNXBMFYSA-N	417.466	-0.113	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3[nH]nnc3C)C2)C1	1837397371	PNHARMRRZFNGDX-KUHUBIRLSA-N	407.471	-0.244	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(COCCN(C(=O)c3cnc(O)[nH]3)C2)C1	1837444181	QWFLIFGPUUWKQK-GWJWUGQSSA-N	420.470	-0.343	30	20	HBED	
C[C@H](Cn1cncn1)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1837640360	LZZWLLOEDLFIPO-BEFAXECRSA-N	404.471	-0.080	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3n[nH]cc3[N+](=O)[O-])CCO2)C1	1837792897	MBLIACPTNFFXAJ-ACJLOTCBSA-N	421.410	-0.574	30	20	HBED	
CN[C@@H](CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2)C(=O)O	1838734623	GRLKZGNBVURLLD-HNAYVOBHSA-N	419.438	-0.981	30	20	HBED	
N#CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cnc3c(c1)CCNCC3)CCO2	1839692888	XSOMPOIEHSJYIL-OAQYLSRUSA-N	413.478	-0.247	30	20	HBED	
CCCCn1c(N)c(N(CCOC)C(=O)[C@@H](C)N2CCO[C@H](C#N)C2)c(O)nc1=O	436119404	CPUOEAUQRNINBB-ZIAGYGMSSA-N	422.486	-0.077	30	20	HBED	
COC(=O)[C@@H]1[C@@H](O)CCCN1C(=O)C(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1	445195707	MMMXQXHTCLALHC-GJZGRUSLSA-N	412.406	-0.339	30	20	HBED	
N#Cc1ccc(OC[C@@H](O)CN2CCN(C(=O)CN3C(=O)CCC3=O)CC2)cc1	519189006	HGUJTXQNCDXWKX-INIZCTEOSA-N	400.435	-0.409	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)C1=O	523313080	YJMYHYXHJVESJX-CHWSQXEVSA-N	413.452	-0.842	30	20	HBED	
COC(=O)c1cn([C@H]2CCN(C(=O)CNS(=O)(=O)c3ccc(C#N)cc3)C2)nn1	562192870	FOTVIJDJOIDSIL-ZDUSSCGKSA-N	418.435	-0.312	30	20	HBED	
Cn1ccc(N2CCC[C@H](NC(=O)CNS(=O)(=O)c3cccc(C#N)c3)C2=O)n1	589432608	PTXKDAOUGVBFGW-HNNXBMFYSA-N	416.463	-0.118	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cncc(Br)c2)CC1	728590047	SZKBSKFJPQMRAC-UHFFFAOYSA-N	401.286	-0.100	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@@H]2CC(=O)N(C[C@@H]3CCCN3CC)C2)CC1	733149789	RATZZZWETNXVNA-MOPGFXCFSA-N	417.554	-0.397	30	20	HBED	
CCOC(=O)CON=C(C(=O)NC[C@H]1CCC[C@@]12NC(=O)N(C)C2=O)c1cc[nH]n1	772351152	YQLHPUKYEMURAH-ADLMAVQZSA-N	420.426	-0.470	30	20	HBED	
CC(=O)N1CCC(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c2ccccc2C1	778543605	BDPDOVSIPHWFHT-UHFFFAOYSA-N	419.463	-0.481	30	20	HBED	
CS(=O)(=O)N1CCN(CC(=O)N2CCN(c3ccc(F)cc3C#N)CC2)CC1	1171843660	VRQLHKAKUUWJHU-UHFFFAOYSA-N	409.487	-0.077	30	20	HBED	
CS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1770340496	UGRODNPNXMXPML-OAHLLOKOSA-N	421.527	-0.378	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](COC(C)=O)OC(C)=O)C2)C1	1779069249	PFSMHJWOJSDJNI-LIVBEALHSA-N	424.450	-0.651	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@H](O)N2CCOCC2)C1	1779417669	LTJWZVRHPKDCCM-IHETXDGRSA-N	401.529	-0.531	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H](C)n1cnnn1)CCO2	1781270895	OFOVLTRPOAYNMQ-KDOFPFPSSA-N	406.443	-0.427	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)CCNC(=O)c1ccccc1)CCO2	1783567903	HQOGWUKQYKNQBE-NRFANRHFSA-N	413.430	-0.276	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3ccnn3C)[C@H]2C1	1786073404	CLRLHXFZBDGJCA-HBRMBBLDSA-N	401.467	-0.128	30	20	HBED	
N#CC1(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)c4cc(=O)n5[nH]cnc5n4)[C@H]3C2)CC1	1786976386	CCMOFRCIQZMWNZ-OBJOEFQTSA-N	411.422	-0.685	30	20	HBED	
O=C(C#CC1(O)CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3C[C@H](O)CN3)C[C@@H]21	1788637764	YOGWXWDXZCFYIX-VMXHOPILSA-N	419.522	-0.613	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(O)CCN(C(=O)OC(C)(C)C)CC1)C2	1800451347	XSDDDNTYNWJUSR-SCAQPMJSSA-N	421.494	-0.029	30	20	HBED	
N#CCC(=O)N1CC[C@@H](CNC(=O)CN2CCS(=O)(=O)CC2)[C@@H]1c1cccnc1	1804195565	ZVSJQUMQENVTHT-LPHOPBHVSA-N	419.507	-0.269	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1CC(O)C1)CCO2	1830573987	UFOUQSNHHHSWDB-BZNGLGKOSA-N	407.467	-0.928	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC(=O)NC3)C2)C1	1832448167	QYNRVVLFXYFTGL-BEFAXECRSA-N	411.524	-0.112	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)C1CCC(CO)CC1)CCO2	1832523552	RADMGDGNYBRWSS-PMTKGXAQSA-N	408.451	-0.671	30	20	HBED	
N#CC1(C(=O)NC2CCN(C3CCN(C(=O)[C@@H](O)N4CCOCC4)CC3)CC2)CC1	1834601001	KZQDHXXZIIKYOR-LJQANCHMSA-N	419.526	-0.488	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H]3CCC(=O)N3)CCO2)C1	1835315012	LHTAMNUNZSGPDM-SXGZJXTBSA-N	409.483	-0.706	30	20	HBED	
CN[C@@H](CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1)C(=O)O	1835762167	GULSILCFKSVLOR-HNAYVOBHSA-N	419.438	-0.981	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C[C@@H](NC)C(=O)O)CCO2	1835766088	HXZKVHVXPBJSMQ-OXQOHEQNSA-N	409.483	-0.301	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3nnc(C)o3)CCO2)C1	1836021992	OOPGLWWYRDSASB-IFXJQAMLSA-N	406.439	-0.585	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccn3ccnc3c1)CCO2	1836988942	OGVSGHYYWIHVAQ-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCN(C)C)C2)C1	1839174641	PLYBBYBCIKKKAR-HXUWFJFHSA-N	411.499	-0.096	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3nc(OC)ccc3[N+](=O)[O-])C2)C1	1839807645	AVOIJAHPTZABBM-GOSISDBHSA-N	404.379	-0.298	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)c4cccc(=O)n4O)C3)C2)CCC1	1840813387	WILXPWKKYPDABJ-FQEVSTJZSA-N	416.434	-0.151	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN([C@@H](C(N)=O)c3ccc(C#N)cc3)CC2)CC1	610133227	UOVDSAYDRFZUPR-QGZVFWFLSA-N	406.512	-0.806	30	20	HBED	
NC(=O)[C@@H]1CCCN1C1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	726373623	YERBEDOTFZGHBQ-HNNXBMFYSA-N	419.507	-0.334	30	20	HBED	
N#C[C@@H](C(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1)C(=O)N1CCS(=O)(=O)CC1	732908526	NUQZLXQWTNXRGA-DZGCQCFKSA-N	417.447	-0.928	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC[C@@H](CS(N)(=O)=O)C1)c1cc[nH]n1	772224297	AOXHNALPKIPTQW-LLVKDONJSA-N	401.445	-0.779	30	20	HBED	
N#Cc1cnn2c(O)cc(COC(=O)[C@H]3CC(=O)N(CCN4CCOCC4)C3)nc12	785663242	WQZZPXBXPAXKRX-ZDUSSCGKSA-N	414.422	-0.470	30	20	HBED	
COC(CN(CCCO)C(=O)C(=O)Nc1ccccc1-n1cnc(C#N)n1)OC	810398203	IQCGNTJYNCDIEC-UHFFFAOYSA-N	402.411	-0.093	30	20	HBED	
Cc1nccnc1CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](C#N)C1	1542983387	QNYJRIAGRQUBML-UONOGXRCSA-N	420.499	-0.042	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N1CC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1779278261	LTBKUPQFCDKMGZ-YWZLYKJASA-N	405.499	-0.211	30	20	HBED	
C#CC(=O)N1CC[C@]2(C1)CN(C(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC)CCO2	1783056021	KWCGRURPSFTILL-VLIAUNLRSA-N	423.466	-0.094	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)COc3cccnn3)C2)C1	1784452500	GJXUVEAXMABJFD-KKHYBRAUSA-N	415.450	-0.456	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C(=O)O)ncn1	1794365752	LMFNRJCUIZYKLC-JFILPPLUSA-N	402.407	-0.584	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCCC1=O	1795451435	WNFMXOXBWNIGPU-CCWDJLKJSA-N	407.467	-0.292	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccnnc1O)C2	1795599421	DWFNEIYQLPUTGL-AGGWBTHJSA-N	402.455	-0.333	30	20	HBED	
O=C(Cn1nccn1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2	1799410696	LSALNSDAWDMVPO-HGKCTWBKSA-N	401.467	-0.434	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnn2c1OCCC2	1799933142	NGIPPNBTJOGLSA-MPTYRVRUSA-N	402.451	-0.093	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1CCc2nc(NC(=O)[C@@H](N)CCC(N)=O)sc2C1	1814800833	UEWILANLBSZFSI-UTUOFQBUSA-N	407.496	-0.314	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N[C@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825667251	PHNMBMZPKKLCRP-CMPLNLGQSA-N	408.436	-0.706	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCCCN3C)C2)C1	1831387246	FSDVVFZKUSTDNE-WAOWUJCRSA-N	407.511	-0.035	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3c(F)c(C)nn3C)CCO2)C1	1833702567	DOHQSBFZVILQKT-YWZLYKJASA-N	422.457	-0.024	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccc(C#N)c3)C2)C1	1835257905	XEJQEJBWTMVHKK-IBGZPJMESA-N	421.475	-0.327	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)CCSC(=N)N)C3)C2)c1	1838734821	MEDKZKPCZQXCOK-GOSISDBHSA-N	420.495	-0.027	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)COc3ccc(O)nn3)CCO2)C1	1839670596	QRHFULKGZHPSHQ-SJCJKPOMSA-N	412.468	-0.664	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)N2CCN([C@H](C#N)c3ccccc3)CC2)n(C)c1=O	16149221	BKCQOLIWLRBLID-MRXNPFEDSA-N	421.461	-0.157	30	20	HBED	
N#C[C@@H](c1ccccc1)N1CCN(CC(=O)NC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	440628961	XDXXGHOLLCFYNF-IRXDYDNUSA-N	419.507	-0.118	30	20	HBED	
N#CCCSc1ccccc1NC(=O)C(=O)N1CCN2C(=O)C(=O)NC[C@@H]2C1	441997168	BQGYMZMCQLZZCN-GFCCVEGCSA-N	401.448	-0.200	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)c3ccc4c(=O)n(C)c(=O)n(C)c4n3)CC2)c1C#N	472672624	SOQDZZSGBKCIKG-UHFFFAOYSA-N	422.449	-0.492	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)C1	533542784	GSZVTIWGHGVALR-BXUZGUMPSA-N	400.482	-0.625	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)N[C@H]2CCCN(Cc3nccn3C)C2=O)C1=O	572675987	HEVGWGBIOAKIBE-LSDHHAIUSA-N	416.482	-0.727	30	20	HBED	
COCCN1CCN(C(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1	573281857	CVJDMBIWFREIOP-SFHVURJKSA-N	413.478	-0.434	30	20	HBED	
CN(CCC#N)S(=O)(=O)NC[C@H]1CCC[C@H](NS(=O)(=O)N(C)CCC#N)C1	609542855	CBTMROLKAHYKLF-GJZGRUSLSA-N	420.561	-0.095	30	20	HBED	
C[C@@H](OC(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)N(C)CCC#N	729815616	LBMKPCDVESEZBF-CYBMUJFWSA-N	424.479	-0.030	30	20	HBED	
O=C(NCCN/C(O)=C1/N=CC=CC1=O)NCCNS(=O)(=O)c1ccccc1	732443713	CMRGMKZSTKCTHP-NXVVXOECSA-N	407.452	-0.210	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc3c(c2)C(=O)N(C)C3=O)CC1	735923795	YDFDBGYAZKZOLX-UHFFFAOYSA-N	418.475	-0.642	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)OCC(=O)NCc2cccc(C#N)c2)n(C)c1=O	746562301	QURCUGZJTXZZAM-UHFFFAOYSA-N	424.417	-0.445	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)OCC(=O)N[C@@](C)(C#N)C1CC1	762942218	LXPMGXRGUIKLQL-VOJFVSQTSA-N	422.463	-0.196	30	20	HBED	
C#CCN1CCN(C(=O)CONC(=N)[C@H]2COCCN2C(=O)OC(C)(C)C)CC1	779643813	YYPDIGBAJYJKNQ-OAHLLOKOSA-N	409.487	-0.102	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)C(=O)N1CCc2ccc(S(=O)(=O)NC)cc21	783346458	ALFFJKZSRIQMBD-UHFFFAOYSA-N	415.493	-0.799	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)OCC(=O)Nc1sccc1C#N)c(=O)n2C	825370306	PKSLZPIQGZPPSD-UHFFFAOYSA-N	402.392	-0.451	30	20	HBED	
COCCCNC(=O)[C@@H](C#N)C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1	916870177	GMNDLPBSJODFDN-HNNXBMFYSA-N	422.463	-0.718	30	20	HBED	
CNC(=O)[C@@H](C#N)C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	917001699	AZMGLHHXROXSLD-HNNXBMFYSA-N	406.464	-0.245	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)Nc1ccnn1[C@H]1CCS(=O)(=O)C1	1252208461	VNWREEJJBBGKNR-NSHDSACASA-N	423.476	-0.080	30	20	HBED	
CNS(=O)(=O)N1CCC(C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1	1329160387	BPAUQIGTFZRTKS-KRWDZBQOSA-N	419.507	-0.048	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CC[C@]2(CN(C(=O)c3cc(=O)n4[nH]nnc4n3)CCO2)C1	1783108064	BVBVEHJKDLJMQM-KZULUSFZSA-N	401.427	-0.532	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1cccn(C(F)F)c1=O)CCO2	1783567376	ZFZHFRSNEXUXQS-GOSISDBHSA-N	409.345	-0.225	30	20	HBED	
C=CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](O)N3CCOCC3)C[C@@H]21	1784504199	NYYALSXIEBOAIL-BRFLTPSNSA-N	411.499	-0.792	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cn3cncn3)[C@H]2C1	1787085184	BLKXIVACKXTAAQ-JYJNAYRXSA-N	403.487	-0.460	30	20	HBED	
COc1ccccc1OCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1792722615	ODXJFSVKALAAFA-VTEUUUEMSA-N	402.403	-0.248	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccc(=O)n1C	1794584080	ZGZIMWAJVMZVIS-YUBWNGLZSA-N	414.462	-0.553	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1CCOCC1	1795466868	OYCJFWPPWQNKJZ-YGHZTVRRSA-N	420.510	-0.843	30	20	HBED	
NC[C@H](N)C(=O)N1CC[C@H](CNC(=O)/C=N/N2CCCCC2)[C@@H]1c1cccnc1	1810284468	OUKAJFYCBAEJFW-XRISMHAYSA-N	401.515	-0.155	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccc(C)n3)C2)C1	1831387341	OYMPHMYULPIXLU-YLJYHZDGSA-N	404.467	-0.314	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CN1CC(=O)NC1=O)CCO2	1832482162	FBBULFAZFNAPCQ-FQEVSTJZSA-N	420.466	-0.812	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc(S(C)(=O)=O)cn1)CCO2	1833599571	NKXWXSRXZFSTQL-GOSISDBHSA-N	407.448	-0.812	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1n[nH]c(C3CC3)c1F)CCO2	1833686563	LVDXACVFFXUHIK-IBGZPJMESA-N	420.397	-0.416	30	20	HBED	
N#CC1(C(=O)NC2CCN(C3CCN(C(=O)[C@@H](N)CCC(N)=O)CC3)CC2)CC1	1834599509	DNYUOXRPKYHWCK-INIZCTEOSA-N	404.515	-0.545	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cc[nH]n3)C2)C1	1835682657	PDBZNFBQYZTFNV-FQEVSTJZSA-N	418.498	-0.310	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@H]4CCC(=O)N4)C3)C2)c1	1838905866	DDYDLAMQJJHTMO-DYESRHJHSA-N	412.446	-0.093	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)COCCO)C2)C1	1839226244	JORHVMKVQGKMHD-QAPCUYQASA-N	401.460	-0.747	30	20	HBED	
CC(=O)NCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](S)C(C)C)C2)C1	1839882878	CDBPSLSWWSVYNS-AEFFLSMTSA-N	401.529	-0.077	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCNC(=O)C1)CCO2	1840227028	CNKCBTZIELDHRW-DYESRHJHSA-N	423.510	-0.048	30	20	HBED	
C=C(C)[C@H]1OCC[C@@H]1CNC(=O)C(=O)N1CCN(CC(=O)Nc2cc(C)on2)CC1	430414388	MPBCBAMNFWLGIE-CRAIPNDOSA-N	419.482	0.163	30	20	HBED	
N#Cc1cc(Cl)ccc1-n1ccc(NC(=O)C(=O)N[C@@H]2CCC(=O)NC2=O)n1	440484634	GYMHNGQJCYJQHR-LLVKDONJSA-N	400.782	0.257	30	20	HBED	
Cn1cc(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(=O)n(C)c1=O	506123712	CFQGKFGPKNZZKC-UHFFFAOYSA-N	403.464	-0.538	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)NCCNC(=O)c1cnccn1	541406057	MLMMMUUTEGHRPM-UHFFFAOYSA-N	412.406	-0.142	30	20	HBED	
CCC(C)(C)C(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1CC(N)=O	552010229	IGVHAOZHTXTHOH-UHFFFAOYSA-N	401.492	-0.055	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)N[C@H]1CCCN(c2ccnn2C)C1	561679192	DYKNWCDREDWZNZ-ZDUSSCGKSA-N	413.486	-0.227	30	20	HBED	
C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@H](S(=O)(=O)NC(C)C)C1	569292555	RPOZFJRNNGVQKZ-OLZOCXBDSA-N	420.561	-0.019	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccn(CCN3CCOCC3)n2)cc1	570892325	NAGLIBBADZWIEO-UHFFFAOYSA-N	418.479	0.004	30	20	HBED	
CN(Cc1cnn(C)c1)C(=O)COC(=O)CNS(=O)(=O)c1cccc(C#N)c1	795326639	BKTZADXGIMDTGS-UHFFFAOYSA-N	405.436	-0.228	30	20	HBED	
Cn1c(N)c(C(=O)COC(=O)c2ccn(-c3cccc(C#N)c3)n2)c(=O)n(C)c1=O	798799917	BLMFUIYVDBLBLO-UHFFFAOYSA-N	408.374	-0.237	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCC[C@@H](CN3CCOCC3)C2)c1=O	799952951	SIPRQXOIXRGXBO-KRWDZBQOSA-N	405.499	-0.455	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)NCCN2CCOCC2)c1	805972499	VRTIWDIKXLVXBG-OAHLLOKOSA-N	423.491	-0.408	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	810352551	RMCYWSKRTCODCS-UHFFFAOYSA-N	417.491	-0.880	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCC=C)sc(=Cc2cnn(CC(F)F)c2)c1=O	814249803	AOHLUPJUOHUZKM-UHFFFAOYSA-N	403.414	-0.190	30	20	HBED	
CC(C)NS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCO[C@H](C#N)C1	1509784384	ITRJQPPQCJOESY-CQSZACIVSA-N	408.488	-0.265	30	20	HBED	
CS(C)(=O)=NS(=O)(=O)N1CCN(S(=O)(=O)c2cccc(F)c2C#N)CC1	1663337339	YJDHVEDXEPVLSR-UHFFFAOYSA-N	424.501	-0.024	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)CC[S@@](=O)CC)C2)C1	1778812994	FBFZLDFQZRSACH-GENAROAJSA-N	411.524	-0.167	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)N1CC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1779176855	MCJQILCSWZYZDR-YCRPNKLZSA-N	411.462	-0.162	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@@]2(CN(C(=O)CN3C(=O)CNC3=O)CCO2)C1	1781391914	WOHFBXHQGHYBLV-FZKQIMNGSA-N	409.443	-0.831	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1nc(O)n3c1CCCC3)CCO2	1783566539	DQBRHSAOJWWXEV-LJQANCHMSA-N	402.407	-0.544	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCCC3)[C@H]2C1	1783586079	WWFKQNWHBZLAMH-SKNOTLCPSA-N	404.511	-0.080	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(O)nc(O)n3)[C@H]2C1	1787435866	ZJBFWNIUKNSPDQ-ABHRYQDASA-N	404.423	-0.481	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cc3ccc4ncnn4c3)C[C@@H]21	1791079077	ZUBOEUCXHIYEEN-JYJNAYRXSA-N	411.418	-0.661	30	20	HBED	
N#CCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1n[nH]c2c1CS(=O)(=O)C2	1795931738	LEYMEFFRJGXWBX-QHBPRCKVSA-N	407.452	-0.655	30	20	HBED	
C[C@@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(=O)nc2cccnn12	1798500116	DEJBLNRISKXJGV-LSSIXWDNSA-N	403.464	-0.389	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1C[C@](C)(O)CN1C(=O)OC(C)(C)C	1800823824	HZZUWEBETOHLDM-QZDIBKHGSA-N	421.494	-0.030	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COc1cccnn1	1801346049	PUJILSHTFRMCKF-XTLOUAGDSA-N	415.450	-0.697	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)CNCP(=O)(O)O)C3)C2)C1	1829666738	LQQRAADHUUJVPK-QGZVFWFLSA-N	417.399	-0.866	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CS(=O)(=O)CC)C2)C1	1831419496	MRXZMFSBWDBCNP-QAPCUYQASA-N	418.512	-0.531	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@]3(CN(C(=O)CNCP(=O)(O)O)CCO3)C2)C1	1835536645	QDSLFUVFWFWBTK-KRWDZBQOSA-N	417.399	-0.866	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3ccn(C)n3)CCO2)C1	1836062549	PZMFLEBLHXQVOJ-DYESRHJHSA-N	420.510	-0.008	30	20	HBED	
CCC(=O)N[C@@H](C)C(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1	1836817754	IXIFCLNQTYWMCH-AWEZNQCLSA-N	407.467	-0.012	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3cnn(C)c3)C2)C1	1837402680	KFUJUXLRVBAXAG-DYESRHJHSA-N	420.510	-0.008	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)C#CC1(O)CCCCC1)CCO2	1837493677	QUSODPSCOPGZFI-NRFANRHFSA-N	418.446	-0.771	30	20	HBED	
COCCOCC(=O)N1CCOC[C@@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837562841	RTPXCASXELIKEP-YUSOBQLHSA-N	423.466	-0.182	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H]4CCC(=O)N4)C3)C2)cc1	1838949915	CSDXIVWAEIPFQG-LAUBAEHRSA-N	412.446	-0.093	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CCNC(=O)C3)CCO2)C1	1840227614	WJTDHOSPDZNDDG-JXXFODFXSA-N	409.483	-0.440	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)CN4C(=O)C=CC4=O)CCO3)C2)CCC1	1840264612	INAGMUVOGWKDEW-HXUWFJFHSA-N	416.434	-0.938	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)[C@@H](O)NC(=O)OC(C)(C)C)C1	1845436244	VEAMYQFEMCWOPW-XITLMJRVSA-N	422.482	-0.109	30	20	HBED	
CC[C@@H](NC(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCOCC1	482820507	ALRNAXWTIZNSLR-CZUORRHYSA-N	408.480	-0.021	30	20	HBED	
Cc1cc(O[C@H]2CCN(C)C2=O)ccc1NC(=O)C(=O)NCCn1cnc(C#N)n1	508306995	CKKGEECUZVHPLG-HNNXBMFYSA-N	411.422	-0.177	30	20	HBED	
N#Cc1ccncc1N1CCN(C(=O)CNS(=O)(=O)c2c[nH]c(C(N)=O)c2)CC1	571189182	KMVZLCNOZNEXRN-UHFFFAOYSA-N	417.451	-0.993	30	20	HBED	
CN(C)C(=O)Cn1cnc(NC(=O)C(=O)NCC#Cc2ccc(C(F)(F)F)cc2)n1	579874355	DYHXRANGCZLQKH-UHFFFAOYSA-N	422.367	0.492	30	20	HBED	
CNC(=O)[C@@H]1CCC[C@@H]1NC(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	580736244	GLLLDLXJPKUASS-IKGGRYGDSA-N	411.462	-0.194	30	20	HBED	
Cc1cc(N2CC[C@@H](NC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)C2=O)n(C)n1	580981385	BBRLUBWZIVKOLA-OAHLLOKOSA-N	416.463	-0.200	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)C[C@@](O)(c2nccn2C)C(F)(F)F)CC1	728530583	KSYVSNXNTRGKAK-MRXNPFEDSA-N	401.389	-0.546	30	20	HBED	
C=Cn1cc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CC(=O)N(C)C)c2=O)cn1	772302877	LNHGMBGXYNYFKD-UHFFFAOYSA-N	414.491	-0.677	30	20	HBED	
Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NS(=O)(=O)CCCC#N	776119122	DSVVRXGLPDBNCB-UHFFFAOYSA-N	404.470	-0.591	30	20	HBED	
COC(=O)CCN1CCN(C(=O)C(=O)NCCNc2ncccc2C#N)[C@H](C)C1	787791554	USXJOIPGVQCZPT-CQSZACIVSA-N	402.455	-0.423	30	20	HBED	
CS(=O)(=O)NC(=O)CCNC(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21	800549477	LQNKDTUXYQZHPZ-UHFFFAOYSA-N	416.481	-0.913	30	20	HBED	
C#CCNC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1	858004252	RJQBVAGRXJHUIC-STQMWFEESA-N	409.464	-0.264	30	20	HBED	
COC[C@H](Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](C#N)C1)OC	1504578423	IQBDOYNRWDIDOZ-AVGNSLFASA-N	402.477	-0.722	30	20	HBED	
C=CCOCCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CC(=O)NC3=O)[C@H]2C1	1785027368	FQOKZBQNCMYALY-JYJNAYRXSA-N	422.482	-0.499	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CC[C@@H](N)C(N)=O)[C@H]2C1	1786892997	RPXFHQPOANDWMM-FQUUOJAGSA-N	402.442	-0.230	30	20	HBED	
N#CCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cn3cccc([N+](=O)[O-])c3=O)[C@H]2C1	1790650727	CJWHQKYNKZGKER-YDHLFZDLSA-N	403.395	-0.350	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)S)[C@H]2C1	1791262317	ZFOUGAUUMVKGCB-CUXOXCPVSA-N	416.496	-0.221	30	20	HBED	
N#Cc1c[nH]c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CCN2C(=O)C=CC2=O)C3)c1	1798690690	KBZHVQRTQZIMAG-HBCWATKFSA-N	411.418	-0.595	30	20	HBED	
N#Cc1cc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CNC(=N)N)C3)ccc1F	1799325930	ZSUJRRQZVDQFEI-ZSBFGKGUSA-N	402.430	-0.687	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2)n1ccnn1	1800267879	PXHLURBKZFUNJC-JFNWUHSMSA-N	420.470	-0.042	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@H]1CCc2nc(NC(=O)CC[C@H](N)C(N)=O)sc2C1	1815053210	FFKBJKCTLAKDFW-WOPDTQHZSA-N	407.496	-0.314	30	20	HBED	
O=C(O)C#CC(=O)N1CCC([C@H]2CCCCN2C(=O)CN2CC(=O)NC2=O)CC1	1824971811	BPKOSTBZCIMKHG-CQSZACIVSA-N	404.423	-0.754	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C(=O)O)ncn3)C2)C1	1830053186	GNJZCWYEDPBEEG-IBGZPJMESA-N	417.422	-0.205	30	20	HBED	
COc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cc1F	1830151994	XZRUPWPKXAFVSO-FQEVSTJZSA-N	420.393	-0.008	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CCCCN3C)CCO2)C1	1830765302	NNSXHDAJXZYZIM-LVCYWYKZSA-N	407.511	-0.035	30	20	HBED	
Cn1cnc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C/N=C/c4ccco4)C3)C2)n1	1833881461	XZEIXHOUYNKOBL-MVHAPSEQSA-N	416.438	-0.403	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C)nn3C)CCO2)C1	1834158557	RAJDYPONEKNDBI-JXFKEZNVSA-N	404.467	-0.163	30	20	HBED	
N#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)c3cccnc3)C2)C1	1835354932	LIKKXGMCTQPCFZ-FQEVSTJZSA-N	415.450	-0.428	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3nnc(C)o3)CCO2)C1	1836021990	OOPGLWWYRDSASB-AUUYWEPGSA-N	406.439	-0.585	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1Cc3ccccc3O1)CCO2	1836652861	BKXLEPQQFVGIKR-UWJYYQICSA-N	414.414	-0.466	30	20	HBED	
N#CCc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H](N)CN)C3)C2)cc1	1839361997	RZCGBJFQKKAGBK-PXNSSMCTSA-N	401.467	-0.891	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C(=O)OC)CC1)CCO2	1839895430	BNUPPUCFCFGMQW-BEFAXECRSA-N	410.467	-0.013	30	20	HBED	
COc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c(F)c1	1840043707	PHKIAMGFDWDJKM-HXUWFJFHSA-N	420.393	-0.008	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCc1cccc(O)c1)CCO2	1840268069	IMYPUZNSXGISCP-OAQYLSRUSA-N	416.430	-0.131	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N[C@H]2CCC(=O)NC2=O)cc1	440517002	HYVAVJHTXGFCMD-ZDUSSCGKSA-N	408.436	-0.647	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NC[C@H](O)COCC(C)C	460573089	LHDQUNSQEPNZIV-HNNXBMFYSA-N	400.439	0.536	30	20	HBED	
COC(=O)CCN1CC[C@H](NC(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)C1=O	472056551	WWIGHWBOHIVWDN-HNNXBMFYSA-N	417.470	-0.404	30	20	HBED	
N#Cc1cccnc1N1CCN(C(=O)C(=O)NCc2cccc(OCC(N)=O)c2)CC1	478777529	XXKJDHVWDDMDKU-UHFFFAOYSA-N	422.445	-0.218	30	20	HBED	
CCOC(=O)c1c(NC(=O)NC[C@H](C)S(N)(=O)=O)c(C#N)cn1CCOC	481347537	OTGHLMANQSHBJA-JTQLQIEISA-N	401.445	-0.019	30	20	HBED	
CN(CC(=O)N(CCNS(C)(=O)=O)C1CC1)S(=O)(=O)c1ccc(C#N)cc1	552052111	GTEFPOPHGBWAPO-UHFFFAOYSA-N	414.509	-0.281	30	20	HBED	
CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)NCCNC(=O)c1cnccn1	552582550	PEVRFOJFJOENPV-UHFFFAOYSA-N	423.477	-0.215	30	20	HBED	
C[S@@](=O)C1(CNC(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1	563837384	VOHDGFMHUYFCFB-OHZJNBGDSA-N	402.476	-0.197	30	20	HBED	
N#Cc1cccc(N2CCN(C(=O)C(=O)N[C@H]3CCN(CC(F)(F)F)C3=O)CC2)n1	583556683	SHWCCQLBFPRYRJ-ZDUSSCGKSA-N	424.383	-0.119	30	20	HBED	
C[C@@H](C#N)S(=O)(=O)c1ccc(NC(=O)NCCOCCS(N)(=O)=O)cc1	588288925	GRTLXDPOAPLAMF-NSHDSACASA-N	404.470	-0.201	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC[C@H](CNS(=O)(=O)C3CC3)C2)C1=O	673406261	JJRCMDAXADLXOW-GFCCVEGCSA-N	412.468	-0.716	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@@H](C(=O)N2CCC[C@@H](C(N)=O)C2)C(C)C)C1=O	726042370	IIRHBGRKXUZOJJ-TZMCWYRMSA-N	422.438	-0.745	30	20	HBED	
CS(=O)(=O)CCn1c(=C(C#N)C#N)sc(=Cc2ccccc2[N+](=O)[O-])c1=O	729675208	UTWWOIVTOZAXNN-UHFFFAOYSA-N	404.429	-0.111	30	20	HBED	
C#CCOc1cccc(NC(=O)C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)c1	731125894	JWUUUYHYTVNHBG-UHFFFAOYSA-N	414.462	-0.360	30	20	HBED	
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	754804095	WHTBVFPQVYXNDX-BBATYDOGSA-N	404.427	-0.580	30	20	HBED	
C#CCOCCC(=O)OCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	756305387	UVHNNQNQSVRSDY-UHFFFAOYSA-N	424.475	-0.093	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)Nc2cccc(S(C)(=O)=O)c2)CC1	761038505	VSTLIJORGHKZSS-UHFFFAOYSA-N	414.509	-0.886	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCC(=O)N1CCCC[C@@H]1C(N)=O	767677906	VEWZLSKTCOXULW-SWLSCSKDSA-N	422.463	-0.365	30	20	HBED	
N#Cc1cc(O)cc(C(=O)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)c1	776628888	VMVRYJXFZQIRSP-HNNXBMFYSA-N	413.477	-0.461	30	20	HBED	
C#CCNC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1	855196235	SASRLLBWFPGRNJ-AWEZNQCLSA-N	421.475	-0.166	30	20	HBED	
O=C(CCN/C(O)=C1\N=CC=CC1=O)OCC(=O)N1CCN(C(=O)C2CC2)CC1	1329380189	SEVDFEJCKLOHQW-ISLYRVAYSA-N	404.423	-0.473	30	20	HBED	
CCOCc1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1CCNS(=O)(=O)CC	1503108918	LAWYTNGVNIPQBT-HNNXBMFYSA-N	411.532	-0.070	30	20	HBED	
COCCN1C[C@@H](Cn2c(-c3cnn(C)c3)nnc2N2CCO[C@H](C#N)C2)CC1=O	1730785732	XKNNCAFNALONQP-GOEBONIOSA-N	414.470	-0.098	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1CCO[C@]2(CCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1779104205	CRJRFDXHTMTOFQ-VDQRSBIWSA-N	422.482	-0.034	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(CN(C(=O)CN3CCN(C)CC3)CCO2)C1	1781269351	MFGKWTNCWGJWGX-NRFANRHFSA-N	422.526	-0.427	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](O)C(=O)N1CC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1781854166	JVXGQZSCAGYZPE-YJYMSZOUSA-N	408.455	-0.037	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)c3cnc4c(c3)CCNCC4)C2)C1	1782730358	HDDXXSVMEZFETP-NRFANRHFSA-N	412.446	-0.699	30	20	HBED	
C[C@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1792993934	PROWODFQGVCRBK-VWPFQQQWSA-N	423.466	-0.175	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)N1CCN(C)CC1)C2	1793359453	ZNARVQXDGCELLO-MTHXSQLBSA-N	408.543	-0.197	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccn(C)c1=O	1793545231	KGUKQFDMMYPWPQ-GZHYHUHOSA-N	414.462	-0.553	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CN2CCNC2=N)c1	1795580062	ADOLVUYGWMUAMC-ZSBFGKGUSA-N	414.441	-0.259	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnc(N)s1	1795684565	OHWZIRCCZCJOMC-OAILTHCBSA-N	405.480	-0.213	30	20	HBED	
C#CCCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(=O)n2[nH]cnc2n1	1795732309	QDNQYOSXUKJUTK-ZSBFGKGUSA-N	412.450	-0.186	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnc(O)nc1O	1796346866	JJYKVKHBKIERNK-XCCSTKFXSA-N	406.439	-0.336	30	20	HBED	
C[C@@H](CC(N)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@H]1CCCCO1	1797809894	HXDVKHBEJWRLCT-AMOODXIMSA-N	410.471	-0.384	30	20	HBED	
C[C@@H](S)C(=O)N[C@@H]1CCc2nc(NC(=O)c3cc(=O)n4[nH]nnc4n3)sc2C1	1816674873	AGCZDBVMKXYXAU-RNFRBKRXSA-N	420.480	-0.187	30	20	HBED	
COC(=O)[C@@H]1CC[C@@H](C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)C1	1830717839	LYRRTKWMDAIXEC-SXGZJXTBSA-N	422.434	-0.880	30	20	HBED	
N#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCNC(=O)c1ccc[nH]1)CCO2	1832876585	SLZRVZFVFOKIIT-FQEVSTJZSA-N	417.466	-0.105	30	20	HBED	
N#CC1(C(=O)NC2CCN(C3CCN(C(=O)C[C@H]4NC(=O)NC4=O)CC3)CC2)CC1	1834599974	JRXJCCFBWMIVNM-OAHLLOKOSA-N	416.482	-0.540	30	20	HBED	
N=C(N)NCC(=O)NC1CCN(C2CCN(C(=O)C/N=C/c3ccco3)CC2)CC1	1834677179	SVPFWNAMTYDAQN-FSJBWODESA-N	417.514	-0.247	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCCC3=O)CCO2)C1	1835411608	HLDWFRSAHGUFBJ-JXFKEZNVSA-N	424.498	-0.134	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1)n1ccnn1	1838740282	JSISKCQOTXZDFM-AUUYWEPGSA-N	413.438	-0.191	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(OC2CCN(C(=O)CCn3ccnn3)CC2)CC1	1838774264	VYFKHHYTBYYONR-UHFFFAOYSA-N	403.439	-0.245	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc3nn[nH]c3c1)CCO2	1839630544	DYDNDMUZELDUFM-LJQANCHMSA-N	413.390	-0.884	30	20	HBED	
N#CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)Cn1cccc([N+](=O)[O-])c1=O)CCO2	1839717375	JUBYFDUPYQTMQY-SFHVURJKSA-N	419.394	-0.873	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C[C@H]3NC(=O)NC3=O)C2)C1	1839838190	DBNHOPHJKPZOPW-IQUTYRLHSA-N	408.455	-0.747	30	20	HBED	
C=C(C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CNC(=O)C1)CCO2)C(F)(F)F	1839871494	JRIUIEBPEPTVDP-MLGOLLRUSA-N	405.373	-0.303	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccn4ccnc4c3)C2)C1	1840042149	FECKVDGOWFAYPU-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
CC(C)n1cnc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)n1	1840042651	GWUHQNDFOPLXDA-GOSISDBHSA-N	405.411	-0.983	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)n3cnnn3)C2)C1	1840295473	QMTLJGHRFWDVFW-QFBILLFUSA-N	404.471	-0.116	30	20	HBED	
CN[C@@H](CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2)C(=O)O	1840812686	FQDGCNWGGRSLIR-IFXJQAMLSA-N	408.455	-0.801	30	20	HBED	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	16161794	RQTVYRRBJRYMAD-SFHVURJKSA-N	404.427	-0.579	30	20	HBED	
CNS(=O)(=O)c1cccc(NC(=O)[C@@H](C)NC(=O)[C@@H](C)n2cnc(C#N)n2)c1	409655125	FPXSISRQEAJKMV-GHMZBOCLSA-N	405.440	-0.238	30	20	HBED	
COc1cc(C#N)ccc1S(=O)(=O)NCCC(=O)N[C@H]1CCS(=O)(=O)C1	463674407	KHUVSGURBBORSH-LBPRGKRZSA-N	401.466	-0.461	30	20	HBED	
CCCn1c(CCC(=O)NCC(=O)NCC#N)nc2cc(S(N)(=O)=O)ccc21	553310422	RUEBKMWFZWQKGI-UHFFFAOYSA-N	406.468	-0.218	30	20	HBED	
N#Cc1ncn(-c2ccccc2NC(=O)C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)n1	573617515	CCYNCUSARFPCLH-MRXNPFEDSA-N	423.433	-0.073	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)N[C@@H]2CCCN(c3ccnn3CC)C2=O)C1=O	573961158	CDIUVIVMWASXDI-HUUCEWRRSA-N	416.482	-0.240	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)NC(=O)Nc2ccc(OC)cc2)C1=O	726042104	BYUPYJLBMZIVQX-UHFFFAOYSA-N	418.362	-0.137	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2cccc(S(C)(=O)=O)c2)c1=O	727485689	WSJODJHAWPOOAN-UHFFFAOYSA-N	420.447	-0.414	30	20	HBED	
O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)N(CCO)CCN1CCOCC1	757104620	ILXMMDHOGSBAAE-UHFFFAOYSA-N	410.496	-0.732	30	20	HBED	
CCOC(=O)CON=C(C(=O)N[C@H]1CCN(C2CCN(C)CC2)C1)c1cc[nH]n1	772268453	SZFMFCWPFCBKAF-AWEZNQCLSA-N	406.487	-0.022	30	20	HBED	
N#CCc1ccccc1CC(=O)N1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	777403492	FVADMPDRQQJLPW-GOSISDBHSA-N	418.519	-0.257	30	20	HBED	
N#CCCN(CCC#N)C(=O)COC(=O)CCN1C(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	786363465	AHEXLBFGHYQNSG-OMNBBPDLSA-N	402.407	-0.262	30	20	HBED	
C#CCn1cc(CNC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)cn1	791264736	QKXHBGCLMQHNJA-UHFFFAOYSA-N	403.464	-0.070	30	20	HBED	
CN(C)C(=O)CS(=O)(=O)c1ccc(C(=O)NS(=O)(=O)CC2(C#N)CC2)cc1	793196955	YLNUPUOHXNVXKX-UHFFFAOYSA-N	413.477	-0.088	30	20	HBED	
C#Cc1cc(F)c(NC(=O)C(=O)N2CCN(C(=O)C(=O)NC3CC3)CC2)c(F)c1	802547849	HPCGIJPROIAIOF-UHFFFAOYSA-N	404.373	-0.166	30	20	HBED	
Cn1cc(/C=C\C(=O)c2ccc(S(=O)(=O)NCCC(=O)O)cc2)c(=O)n(C)c1=O	884267464	GJCVFGQUFYCCJL-YVMONPNESA-N	421.431	-0.267	30	20	HBED	
Cn1cc(S(=O)(=O)NCC(=O)O[C@H]2CCN(c3ccc(C#N)cc3)C2=O)cn1	919129532	RZFSTNHATBYJNK-HNNXBMFYSA-N	403.420	-0.081	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)NCCN3CCC4(C3)OCCO4)CC2)c1C#N	1565386021	VISCMOHRISJAPA-UHFFFAOYSA-N	403.487	-0.119	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)c3ccc4nc(CO)[nH]c4c3)C2)C1	1777707409	WUIPMAZPIMMDNY-HXUWFJFHSA-N	412.402	-0.413	30	20	HBED	
N#Cc1ccc(C(=O)N2CC[C@@]3(CN(C(=O)CN4C(=O)C=CC4=O)CCO3)C2)cc1	1780698225	KNXMUPZTAODRFI-OAQYLSRUSA-N	408.414	-0.073	30	20	HBED	
CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)N1CC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1781015240	IDXKGBHHDNHXQI-JLTOFOAXSA-N	421.450	-0.086	30	20	HBED	
C[C@H](C(=O)N1CC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2)n1cncn1	1784474302	HJHSVDUONJGDCK-DNVCBOLYSA-N	403.487	-0.049	30	20	HBED	
O=C(CN1CCOCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21	1786724943	DEWGVQWYADEAAV-IWDKLMIJSA-N	421.542	-0.230	30	20	HBED	
C[C@@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc4n(n3)CCCNC4=O)C[C@@H]21	1791261379	LHLAHSYLRDPYLT-DVZHBHJUSA-N	421.523	-0.072	30	20	HBED	
N#Cc1ccc(CCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C2=NNC(=O)C2)C3)cc1	1792424290	KTQNTMNBIJERSK-CWPLJXCYSA-N	409.446	-0.044	30	20	HBED	
CC[C@@H](NC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1792535072	XVLYPKJNBLRCJC-YYIAUSFCSA-N	407.515	-0.227	30	20	HBED	
O=C1CC[C@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C/N=C/c2ccco2)C3)CN1	1792580406	KMWRZGDKQIZHFC-ZPCIEXNKSA-N	402.451	-0.186	30	20	HBED	
O=C(CN1CCOC1=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2	1793163797	RRYHKANRFAKETO-MYDUYPMMSA-N	404.423	-0.260	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1796320053	GJXJTIQGSPFDSI-LHYDIOPLSA-N	408.503	-0.505	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)NC(=O)C=C	1797938839	VTCZXURRFCIDOJ-YAXNIQRTSA-N	404.467	-0.875	30	20	HBED	
C[C@@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](O)NC(=O)OC(C)(C)C)C2	1800988022	KSZKILZMWDTQQF-DIACKHNESA-N	403.501	-0.263	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1CCN(C(=O)[C@@H]2C[C@H](O)CN2)[C@H]1c1cccnc1	1803550285	MLRUZJMUKMMFIL-RFZNHBKKSA-N	400.479	-0.152	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CCCC[C@H]1C1CCN(C(=O)C#CC(=O)O)CC1	1828762753	BUSJXCKEAMLLTC-YOEHRIQHSA-N	409.439	-0.241	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCCCO1)CCO2	1829909526	WJCBTHWPFIIQCH-GFCSNGQLSA-N	421.494	-0.130	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@@H]2CNC(=O)O2)CCO3)cc1	1831574142	YYLOQWNQBKTQCN-OXJNMPFZSA-N	414.418	-0.263	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CC(=O)NC3=O)CCO2)C1	1832483182	VPRCBMNWUSFEMO-LIRRHRJNSA-N	408.455	-0.793	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)n1cccc1C=O	1835959881	FLWJAHDFACSEDN-YWZLYKJASA-N	417.418	-0.594	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](O)N3CCOCC3)C2)C1	1839842744	FKNNSRFQYIOAOD-HQRMLTQVSA-N	411.499	-0.694	30	20	HBED	
COc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c(O)c1	1840043403	WBMSBPJSIMYBPM-HXUWFJFHSA-N	418.402	-0.441	30	20	HBED	
O=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)/C=N/O[C@H]4CCCCO4)C3)C2)C1	1840833147	NDQYNCZBCFXAFJ-RTAJLIBNSA-N	423.466	-0.049	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)COc1ccc(C(=O)OC)cc1)CCO2	1840958710	VZENUJYTDPYGCQ-OAQYLSRUSA-N	416.430	-0.058	30	20	HBED	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)CN2CCO[C@@H](C(N)=O)C2)CC1	51104511	SDPAJBXLVSPTCK-OAHLLOKOSA-N	414.422	-0.359	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCC1CN(S(C)(=O)=O)C1	428165334	ZGFJIPYOOPIPCG-LLVKDONJSA-N	400.482	-0.767	30	20	HBED	
CCS(=O)(=O)N1CC(CNC(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)C1	439956764	JCMGNJKUKLMKHX-LBPRGKRZSA-N	414.509	-0.377	30	20	HBED	
CCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccccn2)c1=O	480000433	DNYQGAGIVGYLKV-UHFFFAOYSA-N	413.503	-0.724	30	20	HBED	
COC[C@H](CNS(=O)(=O)N(C)[C@@H](C)CC#N)NS(=O)(=O)N(C)[C@@H](C)CC#N	509256190	RWCAXFOZVLAVDB-IHRRRGAJSA-N	424.549	-0.862	30	20	HBED	
C=C(C)CN(Cc1ccc(CO)o1)S(=O)(=O)N1CCN(S(C)(=O)=O)CC1	511276797	MQOFDBCSPUGDDG-UHFFFAOYSA-N	407.514	-0.028	30	20	HBED	
COC(=O)CN(CC#N)S(=O)(=O)c1ccc(OC)c([C@]2(C)NC(=O)NC2=O)c1	610151164	FXBIMQVKXWTXQS-INIZCTEOSA-N	410.408	-0.563	30	20	HBED	
C=CCNC(=O)c1ccc(NC(=O)C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)cc1	618598447	DQOSOJSUPFBING-UHFFFAOYSA-N	423.495	-0.509	30	20	HBED	
C#CCOc1cc(F)ccc1NC(=O)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NC	743916181	UBEYOAKVFKNHFW-CQSZACIVSA-N	404.398	-0.371	30	20	HBED	
COC[C@H](C)S(=O)(=O)NC(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21	744137494	QXOZUIXWMZAFSV-QWRGUYRKSA-N	403.482	-0.015	30	20	HBED	
COC(=O)Cn1cc(CCOC(=O)CNS(=O)(=O)c2ccccc2C#N)nn1	773125816	KBIGZOYDJDFNQA-UHFFFAOYSA-N	407.408	-0.613	30	20	HBED	
C#CCOc1ccccc1NC(=O)C(=O)NCCC(=O)N1CCN(C(C)=O)CC1	773299983	WOXSASUJFYMVNK-UHFFFAOYSA-N	400.435	-0.166	30	20	HBED	
Cn1c(=O)c2ccc(C(=O)NS(=O)(=O)c3cccc(F)c3C#N)nc2n(C)c1=O	781595534	GQKQPOGFDZGLCQ-UHFFFAOYSA-N	417.378	-0.238	30	20	HBED	
C[C@H]1C(=O)NCCN1C(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1	784007345	CEWNLRAXFRLAIR-DRPFOCBESA-N	421.479	-0.215	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C(C)C)c(=O)n1CCOC	794581175	FQFLGLPVYJBDNJ-UHFFFAOYSA-N	419.507	-0.401	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NCC2CCN(S(=O)(=O)C(F)(F)F)CC2)CCO1	800051585	ONYONXBCCPRFBV-NSHDSACASA-N	420.435	-0.393	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@H]2COCCO2)cc1	918456063	ONLOQDKAANUWPV-FJGOLAJPSA-N	424.479	-0.031	30	20	HBED	
C=C(C)CN(CC)C(=O)CN1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	920409059	QIVYLFHFGRYJHX-OAHLLOKOSA-N	407.558	-0.455	30	20	HBED	
COC(=O)[C@H]1CN(C)CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)C1	1630138883	RYSVVAVPDKGJFZ-HIFRSBDPSA-N	408.480	-0.212	30	20	HBED	
N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CCN(CC(N)=O)C(=O)C2)CC1	1654691534	UKZWWFHWLZBTJR-KRWDZBQOSA-N	416.457	-0.836	30	20	HBED	
N#Cc1cc(F)ccc1CS(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	1661176203	YIHCQSQTGQFTBC-HZPDHXFCSA-N	417.484	-0.385	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CC[C@@]2(C1)CN(C(=O)Cn1nccn1)CCO2	1779106220	RLGMAXARBQFKNN-CTBXHZBKSA-N	406.443	-0.363	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@@H]1C[C@H](O)CN1)C2	1780738253	IXXAAWDNTFLVDL-ZGPJWRFFSA-N	423.510	-0.268	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@]2(CN(C(=O)CNCP(=O)(O)O)CCO2)C1	1781391364	TUTISGRNVHSDKJ-CJNGLKHVSA-N	420.403	-0.658	30	20	HBED	
CCOC(=O)C1(C(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)C#CC(=O)O)C2)CC1	1782015644	UVYDOEZUSIICBY-AUUYWEPGSA-N	406.435	-0.068	30	20	HBED	
C[C@@H](S)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cc(=O)n3[nH]cnc3n1)C2	1782181275	CGBSZNJLJTUFEJ-AEDCBLDQSA-N	420.495	-0.137	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=C(\C)NC(C)=O)C[C@@H]21	1783530609	LCNWRAFASDNOQJ-ZXXHVUANSA-N	418.494	-0.136	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@]2(CN(C(=O)CS(=O)(=O)N3CCCC3)CCO2)C1	1783894774	ONJBZOWVIWHBKF-BBRMVZONSA-N	405.542	-0.440	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CNC(=O)N(C)C)C[C@@H]21	1789891503	NUFJBZVQXFELIX-JYJNAYRXSA-N	424.498	-0.253	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CS(C)(=O)=O)C[C@@H]21	1789955189	HKLXLFCWMABBHQ-AJNGGQMLSA-N	403.501	-0.188	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)COc3ccc(O)nn3)[C@H]2C1	1790589032	SETGDCKLJMRIDF-VGWMRTNUSA-N	418.450	-0.421	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCNC(=O)c1ccc[nH]1)C2	1793340939	UBVXUFNAXRBUNW-GGXPGOJBSA-N	416.478	-0.238	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCCC1=O)C2	1797810990	CDHRPGQWTXABHO-ALUNZNCISA-N	422.482	-0.273	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc(OC(F)F)cn1)C2	1800773276	HRDSOBATLXFIRK-CULMDFNYSA-N	409.345	-0.026	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(=O)oc3)C2)C1	1831391625	STABWRAYABZSDH-YWZLYKJASA-N	404.419	-0.252	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccncc3=O)C2)C1	1831496668	ZXZHHKPSCUBYRB-IEBWSBKVSA-N	424.523	-0.346	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ncnn3C)CCO2)C1	1833842724	VTLYDHACXNPNOJ-LIRRHRJNSA-N	407.471	-0.542	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1n[nH]c3ccccc13)CCO2	1836943595	AXEBOIKZCQYPEU-FQEVSTJZSA-N	412.402	-0.279	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3CN(C)C3)C2)C1	1839175778	FQZLJONQUGDCNQ-FQEVSTJZSA-N	409.483	-0.486	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CCN3CCOCC3)C2)C1	1840159459	DUNWWSWMQCTEAA-YJBOKZPZSA-N	401.529	-0.517	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)C1CCN(S(C)(=O)=O)CC1	1847802173	NSFXIQBXRJWWEU-PVAVHDDUSA-N	411.524	-0.102	30	20	HBED	
N#CCCN(CCN1CCOCC1)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1	517826795	IPMFRSDLUMZZLF-UHFFFAOYSA-N	402.498	-0.429	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)NC[C@@H](C)CNS(=O)(=O)N(C)C[C@@H](C)C#N	549560258	OLNATLWEJYGYNH-BTTYYORXSA-N	408.550	-0.526	30	20	HBED	
CC(C)(C)NS(=O)(=O)CCNC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	582151172	LHOMVKPIPKZGAO-UHFFFAOYSA-N	402.498	-0.329	30	20	HBED	
CS(=O)(=O)N1CCN(CCNS(=O)(=O)c2c(F)cc(C#N)cc2F)CC1	610711329	WYPWTBSICMHQDC-UHFFFAOYSA-N	408.452	-0.308	30	20	HBED	
CC(C)(C#N)CNC(=O)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)nc1	611654066	ISASUQQDTQXWFD-UHFFFAOYSA-N	408.484	-0.232	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CC[C@](F)(CO)C2)CC1	619815791	GNZXUWQGOHKXGW-GOSISDBHSA-N	410.471	-0.203	30	20	HBED	
C#CCOc1ccc(F)cc1NC(=O)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NC	743915913	QFVLRHUHHUWFFO-CQSZACIVSA-N	404.398	-0.371	30	20	HBED	
CCn1cc(C=c2sc(=C(C#N)C(=O)NCCOC)n(CCSC)c2=O)cn1	751836378	NABVNCFRSUESMI-UHFFFAOYSA-N	421.548	-0.245	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)O	783619012	ZCQAAUVRAYSDFS-HIFRSBDPSA-N	404.510	-0.260	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)O[C@@H]1CCCN(c3cc(C#N)ccn3)C1)c(=O)n2C	791985120	WAQZFPRTLNCHRN-CQSZACIVSA-N	423.433	-0.087	30	20	HBED	
CS(=O)(=O)c1nnc(COC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)s1	803218109	NMHJPDPUMUTUBE-UHFFFAOYSA-N	416.462	-0.165	30	20	HBED	
C=CCNS(=O)(=O)c1cccc(C(=O)NCC2(O)CCS(=O)(=O)CC2)c1	1321924284	MMCSHTHLXSWPNW-UHFFFAOYSA-N	402.494	-0.180	30	20	HBED	
N#Cc1cn(CC(=O)NCc2cccc(OCCN3CCOCC3)c2)c(=O)nc1O	1442333687	UEHSFZRBKVAEOD-UHFFFAOYSA-N	413.434	-0.152	30	20	HBED	
Cn1cccc1-c1nnc(N2CCO[C@H](C#N)C2)n1CC1(O)CCS(=O)(=O)CC1	1517399838	XZCMGAUTADXKPS-CQSZACIVSA-N	420.495	-0.048	30	20	HBED	
Cn1c(=O)c(C(=O)N2CC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)nc2ccccc21	1777888555	BGOTWPAWOKPCKP-NRFANRHFSA-N	424.413	-0.535	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1CCO[C@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779020903	WJGSNPBSZNOVIH-ZXRHXNHJSA-N	424.498	-0.096	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CNCP(=O)(O)O	1795965264	PXHPSUWQDQDMSG-IAZWFUNXSA-N	415.431	-0.179	30	20	HBED	
CC(=O)N/C(=C\c1ccco1)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1799687440	INSHJBCDYBRPCO-LRKVGGNXSA-N	415.402	-0.566	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@@H](CNC(=O)CN2CCNC2=N)[C@@H]1c1cccnc1	1807112306	KECYETCIAOVKGD-AYBZRNKSSA-N	412.494	-0.034	30	20	HBED	
CN(CC(=O)N1CCCC[C@H]1c1cc(NC(=O)C#CC(=O)O)n[nH]1)C(=O)C(=O)O	1822204956	DPAMEZQPALQNTN-NSHDSACASA-N	405.367	-0.967	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCC(=O)NCCC)CCO2)C1	1831197466	YNVWNJBZBJEDDT-UTKZUKDTSA-N	423.510	-0.213	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccnc3)C2)C1	1837395070	OTPSPDCIEQHIPF-OXQOHEQNSA-N	406.483	-0.087	30	20	HBED	
C[C@@H](Nc1ccccn1)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1837747834	YBYJXJXMONVPGD-QRWLVFNGSA-N	416.434	-0.574	30	20	HBED	
CCn1nc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cc1C	1838152748	QSRBZIRHFRGFCH-IBGZPJMESA-N	404.423	-0.631	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cncc(S(C)(=O)=O)c3)C2)C1	1839807026	KVRCBQZLAUFOFA-SFHVURJKSA-N	407.448	-0.812	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@]2(COCCN(C(=O)C3=NNC(=O)C3)C2)C1	1839889488	XBSOQYWYTPYLCO-INIZCTEOSA-N	400.382	-0.470	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc4c[nH]nc4c3)C2)C1	1840041890	NQTFXVDGCCBTSH-HXUWFJFHSA-N	412.402	-0.279	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3c[nH]c4cnccc34)C2)C1	1840042132	CDSQCSGFZSHAOA-HXUWFJFHSA-N	412.402	-0.279	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)n3cncn3)CCO2)C1	1840415662	LICBOHIJTXIYNH-FRQCXROJSA-N	407.471	-0.113	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1	409563666	YSUSIUABMDQHRC-LLVKDONJSA-N	405.458	-0.201	30	20	HBED	
C[C@H]1CN(C(=O)[C@H](C)n2cnc(C#N)n2)[C@H](C)CN1C(=O)[C@@H](C)n1cnc(C#N)n1	467472741	PPWRAHJQOVFYFS-LVEBTZEWSA-N	410.442	-0.117	30	20	HBED	
CC(C)N1C(=O)C[C@H](NC(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)C1=O	475445001	JOPDJOHEJWUNCB-AWEZNQCLSA-N	409.406	-0.211	30	20	HBED	
C=CCN(CC(=O)N(CCOC)[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	495055903	ARBFCVJHICSAEW-HUUCEWRRSA-N	408.542	-0.676	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)NC[C@H]2CCCO2)sc(=Cc2c(C)cnn2C)c1=O	505701021	UBOYPIJWABUFHQ-CQSZACIVSA-N	413.503	-0.064	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccccc2Cl)c(=O)n1CC(N)=O	524282096	PHYYFJHNHZYTPM-UHFFFAOYSA-N	402.863	-0.146	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)N[C@H]2CCN(C3CCOCC3)C2=O)c1	589440583	LQYDVHCMFDQGQB-INIZCTEOSA-N	406.464	-0.267	30	20	HBED	
Cc1ccc(C=c2sc(=C(C#N)C(=O)N3CCCC3)n(CC(N)=O)c2=O)s1	608911711	IZYPKMJFKOTUEW-UHFFFAOYSA-N	402.501	-0.110	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@@H](CC)N=c2nn[nH]n2-c2ccccc2)CC1	729533409	IURMDYSDBWDSMH-QGZVFWFLSA-N	410.482	-0.832	30	20	HBED	
CCn1nc(C(=O)OCC(=O)N2CCN(c3oc(C)nc3C#N)CC2)ccc1=O	732371122	SYOJZAPJCLBMDG-UHFFFAOYSA-N	400.395	-0.063	30	20	HBED	
CCOC(=O)C1=C(COC(=O)CCN/C(O)=C2/N=CC=CC2=O)NC(=O)N[C@H]1C	741341043	JCNRFUGWRVUNCG-GLTXTHCDSA-N	406.395	-0.035	30	20	HBED	
C#CCN1CCN(C(=O)CN2CCO[C@@H](CN3C(=O)c4ccccc4C3=O)C2)CC1	749448856	LIXNSZLNPHOVSX-QGZVFWFLSA-N	410.474	-0.239	30	20	HBED	
C#CCC[C@H](O)CNC(=O)C(=O)N1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21	799286640	ILJJXGXBTAAXFF-YJBOKZPZSA-N	415.446	-0.470	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)NC1CCN([C@H]2CCOC2=O)CC1	1295431203	YFRSPEGPYRDBRG-AWEZNQCLSA-N	406.464	-0.379	30	20	HBED	
Cc1nc(O)c(C#N)c(C)c1CCC(=O)N1CCN([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1	1318126200	YWNDPTFOJNUMQW-SJORKVTESA-N	422.507	-0.490	30	20	HBED	
CS(=O)(=O)N1CCN(CC(=O)[C@H](C#N)C(=O)Nc2ccc3c(c2)OCCO3)CC1	1343367919	YEJGCFAKFJFTJY-AWEZNQCLSA-N	422.463	-0.318	30	20	HBED	
N#Cc1sccc1C(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	1542125485	WQYOUUIPLXKAJJ-NSHDSACASA-N	403.507	-0.106	30	20	HBED	
Cc1cccc(-c2nnc(N3CCO[C@@H](C#N)C3)n2C[C@@]2(O)CCS(=O)(=O)C2)n1	1612213046	YLVREYWIJFMKLF-KSSFIOAISA-N	418.479	-0.073	30	20	HBED	
CC[S@](=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1	1729244004	LEOZCAGPOYSHCT-YGCGCYASSA-N	401.514	-0.322	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](COC)NC(C)=O)C2)C1	1779317316	NBYHSUIWLKGXEP-GQIGUUNPSA-N	411.499	-0.460	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@H](C)NC=O)C1	1780721268	XGPJHUCNXZYRIP-LBRALQKHSA-N	406.483	-0.507	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@@]2(CN(C(=O)CN3C(=O)CNC3=O)CCO2)C1	1781391916	WOHFBXHQGHYBLV-SCLBCKFNSA-N	409.443	-0.831	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CN2CCCCC2=O)C1	1782108000	FZLURTAPGFFJFC-FOIQADDNSA-N	405.451	-0.399	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCOCC3)C[C@@H]21	1788572683	FBPOPAJLKYRMMX-XLAORIBOSA-N	409.527	-0.129	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCNC(=S)NC)[C@H]2C1	1788612646	RPLHAYBAIWNXAI-UGUYLWEFSA-N	410.540	-0.512	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnn3c1CCC3)C2	1792490777	MVGAPCTYIULZIQ-XTLOUAGDSA-N	413.478	-0.109	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](CCO)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)C#CC(=O)O)C2	1793250026	OMXSIBGUKZJQJQ-LXTVHRRPSA-N	423.466	-0.012	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1797963818	CIZYCQJUKODVGH-YVSFHVDLSA-N	423.514	-0.991	30	20	HBED	
Cc1cccc(C)c1NC(=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1799283408	BOGDHZSULOTQNC-CCWDJLKJSA-N	413.430	-0.080	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1O)C2	1800452350	GMKXCPWVWAGHBP-ORDFZIBCSA-N	421.494	-0.173	30	20	HBED	
COc1cc(OC)cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)c1	1800778627	LLXJBIXUDLTIRV-HBCWATKFSA-N	402.403	-0.005	30	20	HBED	
CC(=O)NCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cc1ccc(C#N)cc1)CCO2	1829907570	KVMGOGHOIWSGKG-NRFANRHFSA-N	414.462	-0.307	30	20	HBED	
Cn1ncnc1C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3ccc(C#N)cc3)C2)C1	1833837541	DVDIMXVKXKBWSL-OAQYLSRUSA-N	424.461	-0.001	30	20	HBED	
CN[C@H](CC(=O)N1CCC(N2CCC(NC(=O)C3(C#N)CC3)CC2)CC1)C(=O)O	1834599910	ZXFHSHVYDITTEJ-MRXNPFEDSA-N	405.499	-0.076	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1837212418	BKEQEVYQLJKSIH-LIRRHRJNSA-N	424.454	-0.799	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccncc3=O)CCO2)C1	1839662510	RGPUHMXHSJSWRH-OXJNMPFZSA-N	420.466	-0.709	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)CCCc3cccnc3)C2)C1	1840044480	YMZAKJUCVGWGGW-OAQYLSRUSA-N	415.446	-0.051	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2cccc(C(=O)NCC)c2)c1=O	7291251	MYQZBXMTPLBNCR-UHFFFAOYSA-N	413.434	-0.068	30	20	HBED	
C[C@H](C#N)CN(C)C(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	429596313	XPVHQBNMCCHVFW-OCCSQVGLSA-N	424.479	-0.012	30	20	HBED	
C[C@H]1CN(C(=O)[C@@H](C)n2cnc(C#N)n2)C[C@@H](C)N1C(=O)[C@H](C)n1cnc(C#N)n1	467569245	QXVZENHRIBECPP-RQJABVFESA-N	410.442	-0.117	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)N(CCNS(=O)(=O)N(C)[C@H](C)CC#N)C1CC1	509364341	ILDMFBNVXUFESS-KGLIPLIRSA-N	420.561	-0.002	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2ccsc2)c(=O)n1CC(N)=O	524282951	UYEMZVNFBAEHEF-UHFFFAOYSA-N	406.489	-0.888	30	20	HBED	
C=CCCOCCNC(=O)N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1	533834378	IHAPYFTZTNBJRB-UHFFFAOYSA-N	400.457	-0.013	30	20	HBED	
Cn1cc(S(=O)(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)c(=O)n(C)c1=O	553804799	RNGMSLRXZGPKTM-UHFFFAOYSA-N	401.408	-0.604	30	20	HBED	
C=C(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(S(C)(=O)=O)CC1	558989030	HSBOWHSSHBJBJF-GFCCVEGCSA-N	406.534	-0.454	30	20	HBED	
CCS(=O)(=O)NC1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	571366699	JNBIJEFJVKFXGQ-UHFFFAOYSA-N	414.509	-0.233	30	20	HBED	
COC(=O)[C@@H](O)C1CCN(C(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)CC1	579365964	ZFRVHSFZNCKITC-INIZCTEOSA-N	412.406	-0.150	30	20	HBED	
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)C(=O)NCCCN2CCOCC2)CC1	585683056	PCXIBIAKAXTHLS-UHFFFAOYSA-N	416.482	-0.089	30	20	HBED	
N#Cc1ccc(CN2CCCN(C(=O)C(=O)Nc3cnn(CC(N)=O)c3)CC2)cc1	604167761	QIPUHXSIVPGEBD-UHFFFAOYSA-N	409.450	-0.087	30	20	HBED	
C=CCN1CCC(NC(=O)NC2CCN(S(=O)(=O)N3CCOCC3)CC2)CC1	605351685	JBITXSKVYVVOLR-UHFFFAOYSA-N	415.560	-0.023	30	20	HBED	
Cn1nnc2cc(C(=O)NCC#CCNC(=O)c3cnc4c(c3)nnn4C)cnc21	681341364	XWMMWMLGORDJEG-UHFFFAOYSA-N	404.394	-0.797	30	20	HBED	
C[C@H]1CN(C)C(=O)CN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	782583253	BNIXOMCORPEIAD-HNNXBMFYSA-N	419.507	-0.446	30	20	HBED	
C#CCC[C@H](O)CNC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	799287821	WUTAWIVIFLRFJH-HNNXBMFYSA-N	409.464	-0.464	30	20	HBED	
C=CCn1c(C2CC2)nnc1N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	800784712	RNTKVABXIFZDJD-AWEZNQCLSA-N	415.541	-0.020	30	20	HBED	
C=CCn1c(C)nnc1S(=O)(=O)[C@@H](C)C(=O)N(CC)[C@@H]1CCS(=O)(=O)C1	1116947060	WTUQSTRQPIWDIG-WCQYABFASA-N	404.514	-0.030	30	20	HBED	
CNS(=O)(=O)C1CCN(C(=O)c2ccc(C)c(S(=O)(=O)NCC#N)c2)CC1	1344001438	KMTJJJLTJZBFSS-UHFFFAOYSA-N	414.509	-0.049	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N(C)[C@@H](C)CC#N)n1CC(=O)N1CCOCC1	1510154441	UKPMLEHYEBEYLH-STQMWFEESA-N	413.504	-0.515	30	20	HBED	
Cc1nnc(N2CCN(c3ccc(C#N)cn3)CC2)n1C[C@@]1(O)CCS(=O)(=O)C1	1693545487	OSOGGACMBLLFLC-SFHVURJKSA-N	417.495	-0.271	30	20	HBED	
CC(=O)NCCC(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1779105308	BZYNQOLDAVYNAC-FLLPAOQRSA-N	410.471	-0.129	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(CN(C(=O)CNC(=O)N(C)C)CCO2)C1	1781263815	CHPKRAPYBFETLM-IBGZPJMESA-N	410.471	-0.403	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cn3cccn3)[C@H]2C1	1787099742	IWNAODFRBMBBJF-YPHDOGSUSA-N	401.467	-0.279	30	20	HBED	
C#CCCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCN(C(C)=O)CC3)[C@H]2C1	1788248134	XTPNYPXRGCQZPY-UFYCRDLUSA-N	418.538	-0.066	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)Cn2cnnn2)c1	1795858711	ARZBYHPFVUYROJ-JLVBRIDZSA-N	411.422	-0.543	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C/N=C/c1ccco1	1797838612	DUWYMPHGZRQUJO-DXHGZXRVSA-N	405.455	-0.265	30	20	HBED	
Cn1cnc(C(=O)N2CCOC[C@]3(CN(C(=O)Cc4ccc(C#N)cc4)CCO3)C2)n1	1829900365	CBFQHSJBMXAYQC-NRFANRHFSA-N	424.461	-0.001	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@]2(C1)CN(C(=O)Cn1cc([N+](=O)[O-])cn1)CCO2	1832793147	FBXMFCPQOLCOMH-IBGZPJMESA-N	417.422	-0.339	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccc(O)nn3)CCO2)C1	1833828212	SXMFKMCCJDDQBU-IFXJQAMLSA-N	406.439	-0.157	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cn(C)cn1)CCO2	1834440351	MZJCUGBBHNIQNL-BBIZLLLXSA-N	417.466	-0.652	30	20	HBED	
Cc1c(F)ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1N	1835874984	KWYRYZRNHGPGMG-HXUWFJFHSA-N	419.409	-0.126	30	20	HBED	
CNC(=S)NCCC(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1837464375	VPEFRAZVWXMGMB-GOSISDBHSA-N	409.512	-0.769	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1	1837492647	NIBRYRJXUKHGDQ-UTKZUKDTSA-N	421.494	-0.724	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4ccc(O)nn4)C3)C2)c1	1838732500	UGMVGOFJMWVVLC-LJQANCHMSA-N	412.406	-0.234	30	20	HBED	
COCCOCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1838734630	GYNFRWYCUZDRIW-LJQANCHMSA-N	406.439	-0.381	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cnc(O)[nH]4)C3)C2)c1	1838738068	OQLCVFSBYFPXDW-GOSISDBHSA-N	400.395	-0.301	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCn3cncn3)CCO2)C1	1840357096	NHEWEGPMISSFTJ-VQIMIIECSA-N	405.455	-0.837	30	20	HBED	
Cc1cnn([C@@H](C)C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1	1840407494	KDUOGUGNPCSQEO-KXBFYZLASA-N	404.423	-0.703	30	20	HBED	
O=C1NC(=O)[C@H](CC(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)/C=N/O[C@@H]2CCCCO2)N1	1848132548	ZYUWRGPHAUUBNM-JECKFQASSA-N	407.427	-0.685	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NCCNS(=O)(=O)c2ccc(Cl)s2)CCO1	409497396	DGYJPTSNZVGLQR-SECBINFHSA-N	414.918	-0.261	30	20	HBED	
CCN(CCC#N)S(=O)(=O)NCc1ccccc1S(=O)(=O)N(C)CCO	410153971	KQXPLTJRPFVQEY-UHFFFAOYSA-N	404.514	-0.131	30	20	HBED	
N#Cc1cc(Cl)ccc1S(=O)(=O)N[C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	444027260	CQHPRTSDVWYBQB-UONOGXRCSA-N	419.912	-0.012	30	20	HBED	
Cc1nsc(N2CCN(C(=O)CNS(=O)(=O)c3cnn(C)c3)CC2)c1C#N	461200231	VHQOUGVEAMRWSG-UHFFFAOYSA-N	409.497	-0.316	30	20	HBED	
N#CCNC(=O)CNC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	508982351	RKFQDAJZJNJAOZ-UHFFFAOYSA-N	407.452	-0.444	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC[C@H](CS(N)(=O)=O)C3)CC2)o1	511576148	PTRMFZMZGHIHME-AWEZNQCLSA-N	410.500	-0.496	30	20	HBED	
C=C(C)Cn1c(COCC)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1	559004875	SNHBYNIBSQFQQX-UHFFFAOYSA-N	404.475	-0.143	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2ccccc2S(N)(=O)=O)cc1	565865615	MTHYWRHWTUTKBG-UHFFFAOYSA-N	408.461	-0.200	30	20	HBED	
C[C@H]1COCCN1CCNC(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	577381104	JILIUKFASGMODB-YJBOKZPZSA-N	413.478	-0.388	30	20	HBED	
CNC(=O)Cc1ccc(NC(=O)C(=O)N(CCC#N)CCN2CCOCC2)cc1	615050436	JOMUNGPGILMGCX-UHFFFAOYSA-N	401.467	-0.012	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)NC(=O)NCc2cccs2)C1=O	726042849	HNSRRDFUMDSLLG-UHFFFAOYSA-N	408.392	-0.406	30	20	HBED	
COCC(=O)N1CCN(C(=O)C[C@@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1	742549294	VLAPDSHYUIMAII-CYBMUJFWSA-N	408.480	-0.179	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)[C@H]3CCCN3C)CC2)cc1	766337184	VPYRHIWBWLJHDL-GOSISDBHSA-N	418.519	-0.023	30	20	HBED	
C#CCN(C(=O)C(=O)N1C[C@@H](C(=O)NC)Oc2ccccc21)[C@@H]1CCS(=O)(=O)C1	783481809	XYYFLXMXEIATHP-CJNGLKHVSA-N	419.459	-0.825	30	20	HBED	
C[C@H](CC(=O)NCC(=O)N1CCN(C)CC1)/N=C1/NS(=O)(=O)c2ccccc21	1305896703	XLAJCCUIQKFCLT-CYBMUJFWSA-N	407.496	-0.606	30	20	HBED	
CS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1505146957	XBTAQRPUYUEOSM-AWEZNQCLSA-N	402.484	-0.044	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)CC3(CC#N)CC3)CC2)C[C@H](C)O1	1661307518	JQKRYJAYWDDNQW-GJZGRUSLSA-N	420.557	-0.018	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](O)NC(=O)OCC)C2)C1	1778781769	QYOFJOSYOBZTHV-APWZRJJASA-N	413.471	-0.136	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@@]2(CN(C(=O)CN3CCN(C)CC3)CCO2)C1	1781394920	KMXWDZLSPKBAMD-YLJYHZDGSA-N	409.531	-0.135	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CC[C@@]3(C2)CN(C(=O)[C@@H]2C[C@H](O)CN2)CCO3)c1	1781965884	ZKFSSNXZMYSBED-GZRFBZBPSA-N	402.426	-0.136	30	20	HBED	
CNC(=O)CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@H]3CCCCO3)C[C@@H]21	1784410548	KOMMVYJKLFTFIE-KUXRRWLESA-N	410.471	-0.369	30	20	HBED	
N#CCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(=O)nc4cccnn34)C[C@@H]21	1786706623	WBBKSMWLXQAZNV-DZKIICNBSA-N	410.434	-0.013	30	20	HBED	
C=CCOCCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CC[C@@H](N)C(N)=O)[C@H]2C1	1786884548	HHYUBUYWWVDLLZ-NXOAAHMSSA-N	410.515	-0.458	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCN(C)CC3)[C@H]2C1	1788192064	GKEWHDHEIRVVAO-CADBVGFASA-N	422.570	-0.213	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(=C)CC(=O)OCC)C2	1792489672	GWFMGIMMDGNWFU-BFUOYJEKSA-N	419.478	-0.056	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C)n(C)n1	1794720913	RGAYFIYWJWCCBQ-XOGJXXCJSA-N	401.467	-0.210	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC)C2	1800456409	PPSNFNHRLPSQFL-XRGAULLZSA-N	423.466	-0.334	30	20	HBED	
C=CC[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCS(=O)(=O)CC1)C2	1800488282	VPGQWEXMOAOEFW-CUSZFKRNSA-N	413.540	-0.481	30	20	HBED	
CC(=O)N/C(=C\c1ccco1)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800779518	OFJDOFUEUDIQQF-LRKVGGNXSA-N	415.402	-0.566	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cn(C)cn3)C2)C1	1829765185	LCRYYAGPOCSSTP-FBQMEGEOSA-N	417.466	-0.652	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CC[C@@H](C)O3)C2)C1	1829769972	AHGUJVYXWCBTLH-LIYKDZJNSA-N	421.494	-0.131	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1CCOC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831225515	VHEBJJJJHOYNOL-UXHICEINSA-N	408.451	-0.528	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3csc(N)n3)C2)C1	1831392859	HKDVNXPDGVEXAL-ACJLOTCBSA-N	408.480	-0.166	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3nnc(C)o3)C2)C1	1831393885	QOLNDQCNBHXDEK-IFXJQAMLSA-N	406.439	-0.585	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CN1C(=O)CNC1=O)CCO2	1832335682	XRJXDZYFCKANHL-FQEVSTJZSA-N	420.466	-0.812	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(CN(C(=O)CCCNC)CCO2)C1	1835665833	KIZICXIZROPZFV-HXUWFJFHSA-N	411.499	-0.048	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1noc3c1CCCC3)CCO2	1836429974	IVSYLZVGIICDFY-HXUWFJFHSA-N	417.418	-0.289	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1	1838774516	YEDMKCSCRRNFOB-HXUWFJFHSA-N	424.450	-0.311	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1839215396	OWVKWXACAVACOO-JXFKEZNVSA-N	415.450	-0.423	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccnc3S)C2)C1	1840040462	MJYUSUZIUYXEMT-SFHVURJKSA-N	405.432	-0.472	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CC2(CCCN2C(=O)C#CC(=O)O)C1	1846197049	NOSONLWMSHKFFH-KGLIPLIRSA-N	421.450	-0.352	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@H]1CCN(c2cnn(C)c2)C1=O	482190641	GGYZZAWPVQNWDP-LRDDRELGSA-N	416.463	-0.120	30	20	HBED	
CCN(CCCNC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)S(C)(=O)=O	490720116	LAUJCCQYMQTAIT-UHFFFAOYSA-N	416.525	-0.033	30	20	HBED	
COCCN(CCO)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	517901379	ZTTIFVCABRBOND-UHFFFAOYSA-N	410.496	-0.668	30	20	HBED	
C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CC)C(=O)[C@@H]1C	554924323	JVHGJRLNNVUYCK-KBPBESRZSA-N	412.516	-0.146	30	20	HBED	
CC(C)(O)CN1CCN(C(=O)C(=O)NC2CCN(c3ccc(C#N)cn3)CC2)CC1	587653731	JLCUOUUZWSSWCG-UHFFFAOYSA-N	414.510	-0.047	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCN(CC)CC2)sc(=Cc2ccn(C)c2)c1=O	763465250	FVEFYYSDRRRCLQ-UHFFFAOYSA-N	409.515	-0.451	30	20	HBED	
COc1ccc(CNC(=O)C(=O)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)cc1C#N	809501085	CTKJLYTZFRSRLM-KRWDZBQOSA-N	413.478	-0.052	30	20	HBED	
COC(=O)C1(C#N)CCN(C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1	1272409149	SPEBJJURSOJGFE-GFCCVEGCSA-N	410.452	-0.543	30	20	HBED	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCO[C@@H](C#N)C1	1321606491	NNXIOOULHKWOGP-DZGCQCFKSA-N	415.493	-0.481	30	20	HBED	
CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	1672352846	KIBYFAZASOUYGH-OWCLPIDISA-N	406.464	-0.230	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CC[C@@]3(C2)CN(C(=O)[C@@H]2C[C@H](O)CN2)CCO3)c1	1780173034	RWEZRFUDPCABFX-DJPFJPOOSA-N	414.462	-0.267	30	20	HBED	
N#Cc1ccc(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CN4CCNC4=N)C[C@@H]32)cc1	1783603530	KFLQUFQSIGWZLE-FHWLQOOXSA-N	424.505	-0.080	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)CCn3ccnn3)C2)C1	1784528837	VXVCDRJBMSTDRV-ZRHASKPBSA-N	402.455	-0.644	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCc3nc(N)n[nH]3)[C@H]2C1	1788504146	JFDPZWIMXWBUHT-AJNGGQMLSA-N	406.487	-0.110	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCc3nc(N)n[nH]3)[C@H]2C1	1788504912	OINOODBXRUTGCU-ZQDZILKHSA-N	420.514	-0.128	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](CC)NC(N)=O)C[C@@H]21	1789892064	AHMOSIPFCMPWHU-VGWMRTNUSA-N	424.498	-0.078	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccnc1C(N)=O	1794265758	KHAFLOIUNYENLX-AYDFFVQHSA-N	400.435	-0.578	30	20	HBED	
C[C@H](CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2)NC(=O)OC(C)(C)C	1796390100	JNPCEZBKKAIOEB-ZUMXRPEOSA-N	423.466	-0.033	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccc(=O)n1O)C2	1797707620	RQVYCBQDXKVHPM-YXPYIKCWSA-N	405.451	-0.138	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1nccn1)C2	1797815951	YTJOEMGBLXNVQV-LPUCPTHISA-N	406.443	-0.603	30	20	HBED	
COc1cc(CCC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)ccn1	1800773303	JJWCEMURDDQSAX-YVWYUNDQSA-N	401.419	-0.300	30	20	HBED	
C#CCO[C@@H](C)C(=O)Nc1cc([C@H]2CCCCN2C(=O)CN2C(=O)CNC2=O)[nH]n1	1815194625	KMVGKGIOPOVIFI-GXTWGEPZSA-N	416.438	-0.008	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@]2(COCCN(C(=O)Cn3ccncc3=O)C2)C1	1831221574	SLQAKSIBKOYZPK-HXUWFJFHSA-N	400.435	-0.887	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)S)C2)C1	1831328354	GEYKFXZUYZSOHT-IOASZLSFSA-N	423.557	-0.911	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccc(=O)n3O)C2)C1	1831421689	PDLNEJUWLOVPLK-YWZLYKJASA-N	421.450	-0.253	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CNC(=O)c3cccnc3)CCO2)C1	1832731255	BYKFAZHLDLDBNH-KUHUBIRLSA-N	422.507	-0.414	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CCC(N2CCC(NC(=O)C(O)O)CC2)CC1	1833222373	BTYOYVOJTSJKSO-UHFFFAOYSA-N	416.478	-0.181	30	20	HBED	
C#CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)[C@H]3CCC(=O)N3)CC2)CC1	1833464682	MXMUFIHTWGAREO-CRAIPNDOSA-N	404.511	-0.125	30	20	HBED	
Cn1ncnc1C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1833842363	IHCLOMHKBUWUIS-GWJWUGQSSA-N	419.486	-0.643	30	20	HBED	
CN(C)C(=O)C(=O)NC1CCN(C2CCN(C(=O)C(C)(C)NCCC#N)CC2)CC1	1834631230	ICPTZFYHMFHMDC-UHFFFAOYSA-N	420.558	-0.072	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CS(C)(=O)=O)CCO2	1835262221	YYUPOTOMJZKPKH-GOSISDBHSA-N	400.497	-0.319	30	20	HBED	
Cc1nn[nH]c1C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835675242	ZQIJGTVTUIZCOQ-LJQANCHMSA-N	419.486	-0.535	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3nc(C)no3)C2)C1	1837397855	WWAFVMILPBQHIY-QRWLVFNGSA-N	422.482	-0.050	30	20	HBED	
N#CCC(=O)N1CCC(OC2CCN(C(=O)CNCP(=O)(O)O)CC2)CC1	1837634179	FPQKYVYSDCNUEL-UHFFFAOYSA-N	402.388	-0.377	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3ccc(C#N)cc3)C2)C1	1839158242	FHYKDBNWJAGZGX-IERDGZPVSA-N	414.462	-0.308	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cn1ccncc1=O)CCO2	1839665711	SYMLGKJNCCFHGA-OAQYLSRUSA-N	416.478	-0.107	30	20	HBED	
CN(C)c1cccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840043074	GTHASNJGWIQUMZ-OAQYLSRUSA-N	415.446	-0.089	30	20	HBED	
CCNC(=S)NCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)S)CCO2	1840164131	YQPKYBHKYATIPU-WBMJQRKESA-N	404.558	-0.755	30	20	HBED	
O=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)/C=N/O[C@H]4CCCCO4)C3)C2)C1	1840833146	NDQYNCZBCFXAFJ-MFBSEBAMSA-N	423.466	-0.049	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](COC(C)=O)OC(C)=O)C2)C1	1840842730	YAEARWSRBFSPNT-YLJYHZDGSA-N	424.450	-0.649	30	20	HBED	
C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)N1CCCC12CN(C(=O)[C@@H](N)CN)C2	1847080806	DFYVCNXPGXKEFP-LAPQFRIASA-N	407.515	-0.055	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NC[C@H]2CCCN(c3nccn4cnnc34)C2)CCO1	409484665	GSFTUQJUSZBRLE-KGLIPLIRSA-N	406.472	-0.601	30	20	HBED	
COc1cc(OC)cc(-n2nnnc2CN(C)S(=O)(=O)N2CCO[C@@H](C#N)C2)c1	409505821	ZGCGXOFWJBHVDX-HNNXBMFYSA-N	423.455	-0.420	30	20	HBED	
N#C[C@H](c1ccccc1)N1CCN(CC(=O)NC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	440628959	XDXXGHOLLCFYNF-DLBZAZTESA-N	419.507	-0.118	30	20	HBED	
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CC(O)(CC#N)C2)c1	473378064	DJSQTNZITAZFCV-UHFFFAOYSA-N	408.480	-0.126	30	20	HBED	
COCCNC(=O)CN1CCN(C(=O)C(=O)Nc2cc(C#N)ccc2OC)CC1	491069661	POJSKEKQFZQEDL-UHFFFAOYSA-N	403.439	-0.588	30	20	HBED	
C=CC[C@H](CO)CNC(=O)C(=O)Nc1cnn(CC(=O)N2C[C@H](C)O[C@H](C)C2)c1	537068107	QTXACXBJUQRELX-ZNMIVQPWSA-N	407.471	-0.242	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCCN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)C1=O	557498968	JLTZYWKHTCVUNB-ARKGTOAJSA-N	414.462	-0.845	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC2(C(=O)OC)CCCCC2)c1=O	603906980	DFTXFZIODHMDAG-UHFFFAOYSA-N	406.439	-0.464	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)Cn2c(=O)oc3cc(S(N)(=O)=O)ccc32)CC1	609458661	HJAZPVLOZAIFTE-OAHLLOKOSA-N	421.479	-0.066	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)Nc2cccc(C(=O)OC)c2)C1=O	726043748	XZHVSUHCJBJYFG-UHFFFAOYSA-N	403.347	-0.068	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(CCNC(C)=O)s2)CC1	728590016	RTKYMEGDSWVHIX-UHFFFAOYSA-N	412.537	-0.518	30	20	HBED	
COc1ccc(CCNC(=O)[C@H](C#N)C(=O)c2cn(C)c(=O)n(C)c2=O)cc1OC	735207402	PXTKZUNZCNJXEI-CYBMUJFWSA-N	414.418	-0.217	30	20	HBED	
COC(=O)[C@@H](C)Oc1ccc(C=c2sc(=C(C#N)C#N)n(CC(N)=O)c2=O)cc1	758589277	OLWRQRDSIXVQTK-LLVKDONJSA-N	412.427	-0.638	30	20	HBED	
CC(C)NS(=O)(=O)NCCNC(=O)N[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N	759149909	RCURECPNEBJUPJ-OLZOCXBDSA-N	418.520	-0.123	30	20	HBED	
C#CCN1CCN(C(=O)CN2CCN(c3ccc(NS(C)(=O)=O)cc3)CC2)CC1	767744168	KHBCASOTZALBLB-UHFFFAOYSA-N	419.551	-0.043	30	20	HBED	
CC(C)N1C(=O)C(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c2ccccc21	771897156	CDEVYVYIVZXOAL-UHFFFAOYSA-N	405.436	-0.478	30	20	HBED	
CC(C)NC(=O)CN1CCN(C(=O)C(=O)NCCNc2ncccc2C#N)CC1	787759859	PKLPYBHEPBEQQX-UHFFFAOYSA-N	401.471	-0.850	30	20	HBED	
C[C@H]1CN(C(=O)C(=O)NCCNc2ncccc2C#N)CC[C@@H]1N1CCN(C)CC1	787774017	DKRBKDCDWJZLGH-WMZOPIPTSA-N	413.526	-0.034	30	20	HBED	
C#CCN1CCN(C(=O)CN[C@@H](C(=O)N(C)Cc2nnc3n2CCC3)C(C)C)CC1	791624109	KWMPZJDZPSUTBU-HXUWFJFHSA-N	415.542	-0.426	30	20	HBED	
C=CCn1c(C2CC2)nnc1N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	800784713	RNTKVABXIFZDJD-CQSZACIVSA-N	415.541	-0.020	30	20	HBED	
C=CCn1cc(C(=O)N[C@@H]2CN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C[C@@H]2n2ccnn2)nn1	990870731	GJCBSXDFBIIBHN-DFSZXBOBSA-N	424.465	-0.339	30	20	HBED	
CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCO[C@H](C#N)C3)n2Cc2ccoc2)C1	1505138006	LIMFIXLXCBVALB-HUUCEWRRSA-N	422.467	-0.019	30	20	HBED	
CS(=O)(=O)NCCn1c(-c2ccc[nH]2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1620176434	DHOUEOQSGMJKDG-CQSZACIVSA-N	404.500	-0.001	30	20	HBED	
N#Cc1cn(CC(=O)N2CCCN(S(=O)(=O)c3ccccc3)CC2)c(=O)nc1O	1631047809	XHRAZMRPEOHVFG-UHFFFAOYSA-N	417.447	-0.256	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CC[C@]2(C1)CN(C(=O)CN1CCOC1=O)CCO2	1779099617	JJXPUYAVFVEPFV-ZMNJEPIRSA-N	424.454	-0.203	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CC[C@@]2(C1)CN(C(=O)Cn1ccnn1)CCO2	1779105749	URXFDADAYQJNSF-CLBJDOSESA-N	406.443	-0.363	30	20	HBED	
Nc1n[nH]c(CCC(=O)N2CCO[C@]3(CCN(C(=O)C/N=C/c4ccco4)C3)C2)n1	1779136740	SVLXGUAKDYADHY-JNQCIGHESA-N	415.454	-0.139	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CSC(=N)N)C[C@@H]21	1783531046	JCGIEDYTEWHXRZ-JJVDHKILSA-N	409.512	-0.549	30	20	HBED	
COC(=O)[C@@H]1CCC[C@H](C(=O)N2CC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)C1	1783865538	CFBMQDNVAWQCCD-MDOVXXIYSA-N	406.435	-0.116	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(CCN(C(=O)C[C@](C)(O)CC(=O)O)C2)C1	1783925425	WQWULNCXTPBZIC-VQTJNVASSA-N	424.498	-0.286	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CCC(=O)N3)C[C@@H]21	1788658356	PRCZJIMCOSZPQW-YTPMTPOUSA-N	422.482	-0.226	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCc1nc(N)n[nH]1	1797626047	LBDTUGFIJREFPQ-JFILPPLUSA-N	407.475	-0.290	30	20	HBED	
Cc1nn2cc(CC(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)C#CC(=O)O)nc2s1	1800773418	BTUNILVMJHNNPA-DPIQGUFMSA-N	417.447	-0.681	30	20	HBED	
O=C(O)C#CC(=O)NC[C@H]1CCN(C(=O)Cn2ccncc2=O)[C@@H]1c1cccnc1	1812879604	HUHBVBFFIFKFLQ-FOIQADDNSA-N	409.402	-0.568	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@@H]1c1cc(NC(=O)C[C@H]2NC(=O)NC2=O)n[nH]1	1815772158	JGXSMGYICZDXHY-GHMZBOCLSA-N	402.367	-0.912	30	20	HBED	
O=C(O)C#CC(=O)Nc1cc([C@@H]2CCCCN2C(=O)C[C@H]2NC(=O)NC2=O)[nH]n1	1822198030	ZUZFKIMVDNNYNV-MNOVXSKESA-N	402.367	-0.912	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC[C@H]1C1CCN(C(=O)CNC(=N)N)CC1	1823743946	KJZBGNXLDPBLKV-WLMCBFPDSA-N	404.515	-0.052	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)/C=C/C(=O)NCc1ccccc1)CCO2	1830677739	QJPSHHKXTHUFRC-HYGBKTPJSA-N	411.458	-0.051	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc(O)nn3)CCO2)C1	1833834645	MYIRTEVXPVOGMM-MGPUTAFESA-N	420.466	-0.175	30	20	HBED	
CC[C@@H](NC)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1835910748	YROBYEGVSKJFPP-UZLBHIALSA-N	409.531	-0.277	30	20	HBED	
C/C(=C/C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2)C(=O)O	1838742359	DTXCPJGRANGLIK-JCKYIPBCSA-N	402.407	-0.013	30	20	HBED	
Cc1ncc(CC(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)s1	1840044241	RSPIBHCNXHJLMD-GOSISDBHSA-N	407.448	-0.462	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C2)C1	1840157790	ATXOHRNYMDJTIZ-BLLLJJGKSA-N	413.456	-0.434	30	20	HBED	
C=CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)Cn1cc(C)c(O)nc1=O)CCO2	1840809237	UFSGKZHPPUYVHR-IBGZPJMESA-N	406.439	-0.710	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)/C=C\C(=O)NC4CC4)C3)C2)CCC1	1840813933	FVZOPOZGDKGRBB-NYPGBQQYSA-N	416.478	-0.029	30	20	HBED	
CC(C)[C@@](C)(C#N)NC(=O)CN1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	51768257	CQADUASQXCQNMM-QGZVFWFLSA-N	400.549	-0.849	30	20	HBED	
CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cccc(OC)n2)c1=O	479374116	CRDUIYXJXCUCNY-UHFFFAOYSA-N	400.460	-0.305	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccc(C(=O)NC)c2C)CC1	491048477	JGIHGSIXZJIVAL-UHFFFAOYSA-N	401.467	-0.260	30	20	HBED	
CC(C)n1cc(C#N)c(NC(=O)C(=O)NCCS(=O)(=O)N2CCSCC2)n1	540268149	NACPCVLSZWMIRA-UHFFFAOYSA-N	414.513	-0.231	30	20	HBED	
COc1ccc(C=c2sc(=C(C#N)C(=O)[C@@H]3CCOC3)n(CC(N)=O)c2=O)s1	548289744	FIQXDEXUDYVJHM-SNVBAGLBSA-N	419.484	-0.426	30	20	HBED	
COCCNC(=O)Cn1cc(NC(=O)CNS(=O)(=O)c2cccc(C#N)c2)cn1	570324558	UKJZRGNGLIEEED-UHFFFAOYSA-N	420.451	-0.566	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)C1=O	726042904	OHBDBTQLVPUSSO-JTQLQIEISA-N	402.363	-0.368	30	20	HBED	
NC(=O)[C@H]1CCCN1C1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	726373624	YERBEDOTFZGHBQ-OAHLLOKOSA-N	419.507	-0.334	30	20	HBED	
C[S@](=O)CCN1CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1	741288232	DYYHUYZJZUTVPV-SANMLTNESA-N	412.537	-0.362	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)N1CCN(c2ccc(S(N)(=O)=O)cc2)CC1	783014918	XZGSZJIBWBZNRH-UHFFFAOYSA-N	416.525	-0.234	30	20	HBED	
COc1ccc(S(=O)(=O)N2CC(NC(=O)C(=O)Nc3cnn(CC#N)c3)C2)cc1	785073658	OFUPRZHHPDMHQH-UHFFFAOYSA-N	418.435	-0.457	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cccc(CC(=O)OCC)c2)CC1	795822286	HEUMNDJJAGYPCU-UHFFFAOYSA-N	407.492	-0.152	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)N1CCC(C(N)=O)(N2CCCCC2)CC1	1663891979	QVXWUWCYMYXRLV-UHFFFAOYSA-N	401.533	-0.101	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@]2(O)CCSC2)CCO1	1770748472	OWAVAPYQCMWTGF-IOASZLSFSA-N	413.525	-0.223	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@]2(CN(C(=O)C[C@@H]3NC(=O)NC3=O)CCO2)C1	1781392132	ZQWFSCROOSALHQ-VBHSOAQHSA-N	409.443	-0.785	30	20	HBED	
Cc1cc(C(=O)NCC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CCC#N)[C@H]3C2)no1	1786704419	PRGIWNJVOYADEW-DZKIICNBSA-N	403.439	-0.004	30	20	HBED	
C=CCSCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CNCP(=O)(O)O)[C@H]2C1	1786788956	UHAGMNSGKNCPGE-IHRRRGAJSA-N	421.456	-0.390	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C(=O)O)ncn1)C2	1797707483	OLCNUVKCMUXYMC-NOXHYTERSA-N	418.450	-0.049	30	20	HBED	
N=C(N)SCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1(O)CCCCC1	1797783429	QMCKIJUJYMTPQQ-XOIINTDNSA-N	408.524	-0.099	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@H]1CCN(C(=O)[C@@H](N)CN)[C@@H]1c1cccnc1	1807146617	ZXPUQVMDONLEKL-IXDOHACOSA-N	401.515	-0.345	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc(Cl)nc1)CCO2	1829512175	HJIGMCZMWLVHJV-GOSISDBHSA-N	407.810	-0.107	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(CO)on3)C2)C1	1831396817	LCSCXUXGRIIGFM-IFXJQAMLSA-N	407.423	-0.725	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(CN(C(=O)CCCNC)CCO2)C1	1835665832	KIZICXIZROPZFV-FQEVSTJZSA-N	411.499	-0.048	30	20	HBED	
Cc1cc(C(=O)NCC(=O)N2CCO[C@]3(COCCN(C(=O)CC#N)C3)C2)no1	1837546912	FDKCURGOMLCYBH-SFHVURJKSA-N	405.411	-0.917	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CNC(=O)C(F)(F)F)CCO2	1840203552	HTEFYVXHMJCNMB-KRWDZBQOSA-N	419.400	-0.075	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1C[C@@H]1CCOC1	441922451	MCWRKSYUGVPNRZ-ZDUSSCGKSA-N	401.492	-0.291	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@H]2CCN(c3ccccc3OC)C2=O)C1=O	465183183	IEDRNTVABUKCQB-LBPRGKRZSA-N	400.391	-0.107	30	20	HBED	
COc1ccc(C(=O)N2CCN(C(=O)NCC(=O)NCC#N)CC2)c(OC)c1OC	511895333	HEJFURVIXOBPHN-UHFFFAOYSA-N	419.438	-0.180	30	20	HBED	
Cc1oc(NC(=O)CN2CCN(C(=O)C(=O)N3CCOCC3)CC2)c(C#N)c1C	532893974	OYQTXVDGYSPBME-UHFFFAOYSA-N	403.439	-0.290	30	20	HBED	
C=CCNC(=O)CNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	537499387	ZSSIYLNDMYEBAI-UHFFFAOYSA-N	422.507	-0.282	30	20	HBED	
N#CC(C(=O)[C@H]1CCOC1)=c1sc(=Cc2ccc(F)c(F)c2)c(=O)n1CC(N)=O	548617788	MLEFXQAJQDQTKR-NSHDSACASA-N	419.409	-0.218	30	20	HBED	
C=CCNS(=O)(=O)c1cccc(C(=O)NCCC(=O)N2CCN(C(C)=O)CC2)c1	593854842	HZSVTFVKNGPHNH-UHFFFAOYSA-N	422.507	-0.039	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2cccc(F)c2)c(=O)n1CC(N)=O	608911974	XWMYIIDPJMZXHK-UHFFFAOYSA-N	418.450	-0.810	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC[C@H]1C[C@@]1(C)NC(=O)NC1=O)c1cc[nH]n1	804555893	VKKSCARCITWMBD-BBATYDOGSA-N	420.426	-0.327	30	20	HBED	
C#CCOc1cccc(NC(=O)C(=O)N2CCCN(S(=O)(=O)N(C)C)CC2)c1	810474957	APGLVSCZNVOLQW-UHFFFAOYSA-N	408.480	-0.022	30	20	HBED	
COC(=O)CC[C@@]1(C)NC(=O)N(CN2CCN(c3c(C#N)c(C)nn3C)CC2)C1=O	811767087	WCPHWWCDXVQCNF-LJQANCHMSA-N	417.470	-0.057	30	20	HBED	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N[C@H]2CCCN(O)C2=O)c1	816757230	OIBFDEHPGMWZNL-ZDUSSCGKSA-N	400.457	-0.625	30	20	HBED	
Cc1nc2c(n1CCO)CC[C@H](NC(=O)C/N=C1/NS(=O)(=O)c3ccccc31)C2	819745117	QVIZXSPHOSPGLS-ZDUSSCGKSA-N	417.491	-0.104	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCN(C(C)=O)CC2)c1	899334414	ZKJYCNUVGMWXAV-UHFFFAOYSA-N	421.475	-0.118	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@@]2(CN(C(=O)CCc3nc(N)n[nH]3)CCO2)C1	1781395445	AYMFRTQMFPNWIF-FZKQIMNGSA-N	407.475	-0.050	30	20	HBED	
CC(C)[C@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](N)CCC(N)=O)C[C@@H]21	1784532730	DPUDDSOGXYXTES-YGJAXBLXSA-N	400.545	-0.487	30	20	HBED	
CN(CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C3(C#N)CCC3)C[C@@H]21)C(=O)C(=O)O	1790636993	GGIYQGNOYZYZFU-IHRRRGAJSA-N	406.439	-0.797	30	20	HBED	
C=CCOCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCS(C)(=O)=O)C2	1793352771	LLAYMOWXNSEPAJ-JLVBRIDZSA-N	402.513	-0.007	30	20	HBED	
C=CCSCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNCP(=O)(O)O)C2	1793819907	FNQYPXZWZRJDJZ-JJLQDPRZSA-N	407.429	-0.780	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C2)C1	1830053290	LJEYEDQONCUNCB-GOSISDBHSA-N	420.426	-0.203	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)COC1CCCCC1)CCO2	1830383603	GNONNDBVUORSPJ-HXUWFJFHSA-N	408.451	-0.120	30	20	HBED	
CC(C)[C@@H](O)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1830867323	SBZWCMTXUFQIMG-CFFCXZSUSA-N	410.515	-0.069	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(=O)ccn3C)C2)C1	1831397815	XIBPSILDWKKKEW-IIBYNOLFSA-N	417.462	-0.506	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=C/C(=O)OCC)CCO2)C1	1834769580	MLAVLHQNENBLRA-BGJVTSJYSA-N	408.451	-0.400	30	20	HBED	
Cn1ccc(CC(=O)NC2CCN(C3CCN(C(=O)C#CC(=O)O)CC3)CC2)n1	1834848091	PXOBEMPCIBDYGL-UHFFFAOYSA-N	401.467	-0.378	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ncn(C)n3)C2)C1	1837394514	CFIPXLQPYXYXPF-KUHUBIRLSA-N	407.471	-0.542	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(COCCN(C(=O)[C@H]3C[C@@H](O)C3)C2)C1	1837443983	VRAZPFTYCFSDDA-BFJJKBCDSA-N	408.499	-0.315	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)COc1ccc(O)nn1)CCO2	1839670631	SLXVZISHSZWVFW-FQEVSTJZSA-N	418.450	-0.179	30	20	HBED	
C[C@H](C#N)c1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C(O)O)C3)C2)c1	1840712626	OGNIERUEUAFGMK-JLTOFOAXSA-N	403.435	-0.306	30	20	HBED	
COc1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1F	1840794852	YLTTUVWBSFGZDO-FQEVSTJZSA-N	420.393	-0.008	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)CCO1	409528767	JGFMAZYRAZXAES-MRXNPFEDSA-N	411.459	-0.149	30	20	HBED	
N#Cc1ccc(O[C@H]2CCN(CC(=O)NC(=O)N[C@@H]3CCS(=O)(=O)C3)C2)nc1	428821050	WGDQPFJZXGHOQQ-KGLIPLIRSA-N	407.452	-0.581	30	20	HBED	
Cc1ccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)N2CCO[C@H](C#N)C2)cc1C	484745142	WVSSXJMFSLZDAQ-ZBFHGGJFSA-N	408.480	-0.033	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@@H]1CCN(S(C)(=O)=O)C1	510490734	JHGDYUDPXXLLIN-OCCSQVGLSA-N	414.509	-0.377	30	20	HBED	
N#Cc1ncn(CCNS(=O)(=O)c2ccccc2S(=O)(=O)N2CCCC2)n1	511414331	WRAVJTIBVONRCE-UHFFFAOYSA-N	410.481	-0.087	30	20	HBED	
C[C@H](OC(=O)CNC(=O)c1ccc(C#N)cc1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	727013175	QDMDDFOXEKVPTJ-SWLSCSKDSA-N	407.448	-0.135	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)N[C@@H]2CNC(=O)C2)c1	784868730	OFSOMZXERLGUHQ-NBMDANRKSA-N	407.452	-0.557	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)NCCCCN1CCN(c2ncccn2)CC1)[C@H]1CCCO1	804726246	IAFUOJWMALJNJX-QZTJIDSGSA-N	414.510	-0.208	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)NC2CCC3(CC2)NC(=O)NC3=O)c1	804733046	CHJBWTIKJPKFBK-UHFFFAOYSA-N	404.448	-0.151	30	20	HBED	
N#Cc1ccc(O[C@H]2CCN(C(=O)NCCS(=O)(=O)N3CCOCC3)C2)nc1	813614913	NOYHWYMQWCIMJP-HNNXBMFYSA-N	409.468	-0.222	30	20	HBED	
C[C@@H](C#N)CN(C)S(=O)(=O)NC1CCN(S(=O)(=O)C2CCOCC2)CC1	1321370885	NWGXOUPUFUNHQJ-ZDUSSCGKSA-N	408.546	-0.115	30	20	HBED	
C[C@H](C#N)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccn(C)n1	1508423946	JVBIJKNOXIFTKN-HIFRSBDPSA-N	422.515	-0.011	30	20	HBED	
N#C[C@@H]1CN(c2nnc(CN3CCCC3=O)n2CCS(=O)(=O)CC2CC2)CCO1	1698493531	SVXVCRDPHNNBAI-OAHLLOKOSA-N	422.511	-0.046	30	20	HBED	
N#C[C@H]1CN(c2nnc(CN3CCCC3=O)n2CC(=O)NCC(F)(F)F)CCO1	1750388108	JSMQUHYXMXWROG-NSHDSACASA-N	415.376	-0.192	30	20	HBED	
O=C1CC(C(=O)N2CC[C@@]3(CN(C(=O)/C=N/O[C@H]4CCCCO4)CCO3)C2)=NN1	1778940134	WDACQQWUGPCEAC-KFHPEUNCSA-N	407.427	-0.779	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)c3nccnc3C(N)=O)C2)C1	1779872998	KPNSGVNJHHYDPP-YJYMSZOUSA-N	401.423	-0.943	30	20	HBED	
C[C@H](Nc1cnccn1)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782010256	JOMTZIIRABDWBF-BXTJHSDWSA-N	415.450	-0.121	30	20	HBED	
CC(=O)Nc1cccc(C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)n1	1783558357	XVSBSPSETWCHKN-IBGZPJMESA-N	400.391	-0.429	30	20	HBED	
N#CC1(C(=O)N2CC[C@]3(CN(C(=O)CCN4C(=O)C=CC4=O)CCO3)C2)CCC1	1785363075	FZDSSRBKVWBUOY-FQEVSTJZSA-N	400.435	-0.175	30	20	HBED	
N#Cc1cccc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CN4CCNC4=N)[C@H]3C2)c1	1786842504	FLOQVRJWOBBJQE-BZSNNMDCSA-N	410.478	-0.008	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](O)NC(=O)OCC)C2	1797713478	PSIPZXGIYVNANT-AIEDFZFUSA-N	413.471	-0.786	30	20	HBED	
CC(=O)N(C)[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@@H]1CCCCO1	1797811620	QNMQTICLMBUWPA-UCNWVYJCSA-N	424.498	-0.028	30	20	HBED	
N#Cc1ccccc1OCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCC(N)=O)C2	1801994577	TUVCSRYERUJCNR-YVWYUNDQSA-N	400.435	-0.208	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](CC)NC(C)=O)C2)C1	1831420116	RSCFQPBGDGCJIV-MDYRTPRTSA-N	411.499	-0.051	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3=NN(C)C(=O)CC3)C2)C1	1831420368	XPLKSLNSNOPBAK-YWZLYKJASA-N	422.482	-0.358	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)[C@@H](N)CCC(N)=O)CC2)CC1	1834672891	VOVCUMCTGNPXGZ-YJBOKZPZSA-N	421.542	-0.811	30	20	HBED	
C#CC(=O)N1CCC(N2CCC(NC(=O)[C@@H](C)[C@@H]3SC(=N)NC3=O)CC2)CC1	1835114607	PJZIWUYBPHKSHM-LRDDRELGSA-N	405.524	-0.006	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)CNc1ccc(F)cc1)CCO2	1835584828	KSQHTQMVUOEBOL-FQEVSTJZSA-N	419.409	-0.218	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)NC1CCN(C2CCN(C(=O)C3(C#N)CC3)CC2)CC1	1835644562	UXRUHOXAAXKKPB-KRWDZBQOSA-N	421.498	-0.074	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccccc3=O)CCO2)C1	1835991948	CYTXNKJWBSYEIG-HXUWFJFHSA-N	402.451	-0.146	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(COCCN(C(=O)Cc3cnc[nH]3)C2)C1	1837443275	BNKNYFAVYSTGCK-NVAXRVGSSA-N	418.498	-0.120	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ncoc1C)CCO2	1838197603	FMCPRBJGPBCXIH-BBIZLLLXSA-N	418.450	-0.089	30	20	HBED	
C=C(C(=O)N1CCOC[C@@]2(CN(C(=O)CNC(=O)OC)CCO2)C1)C(F)(F)F	1840322151	YZSQHLXFGICPKA-OAHLLOKOSA-N	409.361	-0.083	30	20	HBED	
CN1CCN(CC(=O)N2CC3(CCCN3C(=O)/C=N/O[C@@H]3CCCCO3)C2)CC1	1844300869	DMVSVIYXEQNYIJ-DBRLUCFCSA-N	407.515	-0.034	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC2(CCCN2C(=O)Cn2cccc([N+](=O)[O-])c2=O)C1	1845823846	VSXBNKXERVSBII-CQSZACIVSA-N	402.407	-0.002	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)C(=O)N1CCN(Cc2nc(COC)no2)CC1	430537550	HFZCUMALNJFSPV-PBHICJAKSA-N	407.471	-0.042	30	20	HBED	
CC(C)NC(=O)CNS(=O)(=O)CCC(=O)N1CC(Oc2ccc(C#N)cc2)C1	461721153	BNAUYZKNZDJXOS-UHFFFAOYSA-N	408.480	-0.018	30	20	HBED	
COCC1(O)CCN(C(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1	565386044	QWJNWEMCADQEJM-QGZVFWFLSA-N	414.462	-0.225	30	20	HBED	
COCCCNC(=O)[C@H](C)N1CCN(CCS(=O)(=O)c2ccc(C#N)cn2)CC1	567958732	XRZNOAKYMJRZDK-INIZCTEOSA-N	423.539	-0.114	30	20	HBED	
N#Cc1ccc(N2CCC(NC(=O)C(=O)NCCCN3CCOCC3)CC2)nc1	585683027	DHSKCMPPVQAGAN-UHFFFAOYSA-N	400.483	-0.123	30	20	HBED	
CN(C)C(=O)Cn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2cccc(F)c2)c1=O	604270040	NIVRGPMFTAIUNF-UHFFFAOYSA-N	414.462	-0.081	30	20	HBED	
C#Cc1cccc(NC(=O)CNC(=O)CNS(=O)(=O)c2c[nH]c(C(N)=O)c2)c1	742245474	KROCNFAVJQRAJN-UHFFFAOYSA-N	403.420	-0.872	30	20	HBED	
CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cnn(CCOC)c2)c1=O	743727985	YYKPXJZWMVWORM-UHFFFAOYSA-N	405.480	-0.962	30	20	HBED	
N#CCN1CCN(C(=O)C(F)(F)C(F)(F)C(=O)N2CCN(CC#N)CC2)CC1	744560015	VWMNSWHFXAZMJP-UHFFFAOYSA-N	404.368	-0.407	30	20	HBED	
CCOC(=O)CN(C)C(=O)COC(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1	784214540	KKYFRLUESHYKQU-LBPRGKRZSA-N	411.436	-0.210	30	20	HBED	
N#CC1(NC(=O)COC(=O)C2(C(=O)OCC(=O)NC3(C#N)CCC3)CC2)CCC1	785325589	DVWCNVCLZAYYID-UHFFFAOYSA-N	402.407	-0.022	30	20	HBED	
N#Cc1ccc([C@@H](OC(=O)[C@@H]2CC(=O)N(CCN3CCOCC3)C2)C(N)=O)cc1	785662176	LBLKBPLEORTMPA-SJLPKXTDSA-N	400.435	-0.191	30	20	HBED	
COc1ccc(NC(=O)[C@H](C#N)C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	916951262	XFKVCGPIUYMEKC-CYBMUJFWSA-N	410.390	-0.210	30	20	HBED	
N#Cc1ccsc1N1CC[C@H](N[C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)C1=O	1652851176	YFQJQYXWLSNEHW-KKUMJFAQSA-N	410.521	-0.188	30	20	HBED	
COc1ccnc(C(=O)N2CC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1OC	1780451212	MNIOGAVJSMPHEW-LJQANCHMSA-N	403.391	-0.370	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](O)NC(=O)OC(C)(C)C)C2)C1	1781859797	DRLSWIWELXFBPM-NVGCLXPQSA-N	403.501	-0.022	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCCC3=O)[C@H]2C1	1786731127	OBCMWPQOQCJNHP-ULQDDVLXSA-N	419.526	-0.130	30	20	HBED	
CN(CC(=O)NC1(c2ccc(NC(=O)C#CC(=O)O)cc2)CCC1)C(=O)C(=O)O	1791449055	TVYNYGPUNDHUOA-UHFFFAOYSA-N	401.375	-0.249	30	20	HBED	
C=CCC(CC=C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1C(=O)CNC1=O	1793759753	TWVLJFRYQRZAHR-JLVBRIDZSA-N	404.467	-0.104	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CCN2CCOCC2)c1	1795469512	MUTTUHQRKWCYIB-HGKCTWBKSA-N	401.467	-0.188	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C/N=C/c1ccco1	1797837662	CYXPEMGVGPPAMZ-PFECPBHTSA-N	420.466	-0.561	30	20	HBED	
O=C1CN(CC(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C#CC2(O)CCCCC2)C(=O)N1	1798465536	IEJDBWOONCLRPY-MUJYYYPQSA-N	416.478	-0.125	30	20	HBED	
N#Cc1cccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2nccnc2C(N)=O)C3)c1	1798860259	SPBMHWCVXLTWFJ-MUJYYYPQSA-N	420.429	-0.036	30	20	HBED	
C[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCc3nc(O)nc(O)c3C1)C2	1800982972	XTWODQGBTCXAQQ-NAYUARGSSA-N	422.507	-0.099	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)/C(C)=C/OC)C2)C1	1829770393	NSIQNSCUKNNGCL-MYNHATFOSA-N	407.467	-0.149	30	20	HBED	
CC(=O)NCC(=O)N1CCOC[C@]2(C1)CN(C(=O)Cc1ccc(C#N)cc1)CCO2	1829907572	KVMGOGHOIWSGKG-OAQYLSRUSA-N	414.462	-0.307	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCc3ncc[nH]3)C2)C1	1831403295	ZQMJABSHZTYMEC-JXFKEZNVSA-N	404.467	-0.163	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc4n(n3)CCNC4=O)CCO2)C1	1834564652	GBKQYIJZSSKWBX-XIKOKIGWSA-N	423.495	-0.985	30	20	HBED	
O=C1CC[C@@H](C(=O)N2CCO[C@]3(COCCN(C(=O)C/N=C/c4ccco4)C3)C2)N1	1835123513	OJPUHRBPMYBTSS-SZSKVCQJSA-N	418.450	-0.567	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccncc3=O)C2)C1	1839846148	KFQGSZXJMHBQME-OXQOHEQNSA-N	404.467	-0.088	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)n3cnnn3)C2)C1	1839890497	CXGWOAZRJJDHCG-CJNGLKHVSA-N	414.413	-0.098	30	20	HBED	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)NCCCN(C(C)C)S(C)(=O)=O)c1	53744608	NNHIAMJBUYIUGG-UHFFFAOYSA-N	412.468	-0.317	30	20	HBED	
COCC[C@H](NC(=O)C(=O)Nc1ccn(-c2ccc(Cl)cc2C#N)n1)C(N)=O	442260295	YWUYMZHCVBCJBU-LBPRGKRZSA-N	404.814	0.342	30	20	HBED	
C[C@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C[C@H](CO)O1	469984559	TZGRBIHHJLXRPR-DOTOQJQBSA-N	422.507	-0.527	30	20	HBED	
Cn1cnc(S(=O)(=O)NCC(=O)N2CCN(Cc3ccccc3)[C@@H](C#N)C2)c1	503688280	PKGGSOYNKWLOOD-INIZCTEOSA-N	402.480	-0.065	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)N1CC[C@H](NS(C)(=O)=O)C1	542290761	VQUUEGOFIMFULY-ZDUSSCGKSA-N	410.452	-0.328	30	20	HBED	
COCCN1CCC[C@H]1CNC(=O)C(=O)N1CCN(c2ncccc2C#N)CC1	561122673	URKDOUYHKARVPX-KRWDZBQOSA-N	400.483	-0.171	30	20	HBED	
N#Cc1ccc(N2CCC[C@@H](NC(=O)C(=O)N3CCO[C@H](C(N)=O)C3)C2)c(F)c1	561789437	LGIWCGKFUFDFGT-CJNGLKHVSA-N	403.414	-0.505	30	20	HBED	
Cn1cc(N2CC[C@H](NC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)C2=O)cn1	582576563	UXJKWRVARWVAEH-HNNXBMFYSA-N	402.436	-0.508	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C)cn2)c(=O)n1CC(=O)N(C)C	610769046	BDHVUYXJRLMQCE-UHFFFAOYSA-N	413.503	-0.269	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1	728534263	HPZURGIQKUIALY-UHFFFAOYSA-N	417.491	-0.614	30	20	HBED	
N#Cc1cccc(CNC(=O)COC(=O)[C@H]2CC(=O)N(CCN3CCOCC3)C2)c1	785660589	GRWXKKHBQQGMJX-SFHVURJKSA-N	414.462	-0.102	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)OCC(=O)N1CCC2(CC1)OCCO2	918872780	RFQYMAIDLOBOTQ-UHFFFAOYSA-N	423.447	-0.366	30	20	HBED	
COc1ccccc1C(=O)N[C@H](CCS(C)(=O)=O)C(=O)N1CCO[C@H](C#N)C1	1116003362	GYJXNJUHUZMDQD-UKRRQHHQSA-N	409.464	-0.021	30	20	HBED	
N#C[C@@H](C(=O)Cn1nc(-c2ccccc2)ccc1=O)C(=O)N1CCS(=O)(=O)CC1	1263290625	XOFXVZWSZBAURF-HNNXBMFYSA-N	414.443	-0.124	30	20	HBED	
O=C1C=CC=N/C1=C(/O)NCCNC(=O)N1CCC[C@H](N2CCCS2(=O)=O)C1	1320964100	WVFOYTUHCFUGHE-ZGTROFRASA-N	411.484	-0.278	30	20	HBED	
C[C@@H](C(=O)N1CCC(NS(=O)(=O)NCC(F)(F)F)CC1)n1cnc(C#N)n1	1625566711	DPZBKUFXEAODCM-VIFPVBQESA-N	409.394	-0.312	30	20	HBED	
N#Cc1cc(F)ccc1CS(=O)(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	1661176202	YIHCQSQTGQFTBC-HOTGVXAUSA-N	417.484	-0.385	30	20	HBED	
Cn1cc(-c2nnc(N3CCC(C#N)CC3)n2C[C@]2(O)CCS(=O)(=O)C2)cn1	1769000050	LZGNBOPIGNEGCQ-QGZVFWFLSA-N	405.484	-0.032	30	20	HBED	
Cn1nc(C(F)(F)F)cc1C(=O)N1CC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1779658538	YYPDFPGJBWMAIJ-MRXNPFEDSA-N	414.340	-0.030	30	20	HBED	
CN[C@H](CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](S)C(C)C)[C@H]2C1)C(=O)O	1784534509	RLGCEXGWKRAKOC-HAFSJTIUSA-N	401.529	-0.017	30	20	HBED	
CN1CCN(CCC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C4(C#N)CC4)C[C@@H]32)CC1	1786727474	OIWVRKNYVHWZAD-BZSNNMDCSA-N	403.527	-0.093	30	20	HBED	
CC(C)NC(=O)OC(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1	1791079007	SFARCAWAQNXKGQ-KKUMJFAQSA-N	423.466	-0.033	30	20	HBED	
COc1ccnc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)c1OC	1791079025	VUOJTDPJXJMFNN-YDHLFZDLSA-N	417.418	-0.220	30	20	HBED	
C#CCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](O)CNC(=O)OC(C)(C)C	1792887791	CDYVWKDUVWDRJB-IVSAIRAKSA-N	409.483	-0.125	30	20	HBED	
N#Cc1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CC[C@H](N)C(N)=O)cc1	1795630701	OAMVKGWFOGTGRF-CLWJZODNSA-N	413.478	-0.717	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCCC[C@H]1c1cc(NC(=O)CN2CC(=O)NC2=O)n[nH]1	1815664352	SPRLNXIBHRIAPQ-OCCSQVGLSA-N	416.438	-0.008	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCCC[C@H]1c1cc(NC(=O)CN(C)C(=O)C(=O)O)n[nH]1	1821713634	ORVMVEOZYUPZLU-JSGCOSHPSA-N	419.438	-0.017	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3ccc(C#N)cc3)CCO2)C1	1829905888	OAQVYHAQTHFYOV-IERDGZPVSA-N	414.462	-0.308	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H]3CCC(=O)NC3)CCO2)C1	1829954097	PFQPJIMLZAKCLM-CKJXQJPGSA-N	423.510	-0.458	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](CC)NC(C)=O)C2)C1	1831387815	LFSUBNXLVSLCRE-OXFYSEKESA-N	409.483	-0.604	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCCN(C)C3)C2)C1	1831397655	VDUIFFFWKHJKON-DBXWQHBBSA-N	407.511	-0.177	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)COCCO)C2)C1	1831412317	KPEYINRYZHVOGT-LJQANCHMSA-N	400.472	-0.566	30	20	HBED	
CC(=O)NCC(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)S)C2)C1	1831697533	ZVQBTBYYNUNIGA-UGSOOPFHSA-N	401.529	-0.077	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC1CCN(C2CCN(C(=O)[C@@H]3C=CCN3)CC2)CC1	1833075099	SZJVALZCWDASCL-VOFKWLDRSA-N	415.538	-0.056	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CCC(=O)N3)CCO2)C1	1835123469	LHTAMNUNZSGPDM-AVYPCKFXSA-N	409.483	-0.706	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CN1CCOCC1)CCO2	1835399613	CKOALYNJXOHPIA-OAQYLSRUSA-N	407.511	-0.031	30	20	HBED	
O=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)C/N=C/c4ccco4)C3)C2)=NN1	1837362335	CSWLPKLWBODWFM-SVRLSDIQSA-N	417.422	-0.969	30	20	HBED	
C[C@H](Cn1cncn1)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1837639172	BUWYZVXPGWXIQY-OXQOHEQNSA-N	401.467	-0.216	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(Cl)ccn3)C2)C1	1840042539	ZXVUKDWMRAUENH-GOSISDBHSA-N	407.810	-0.107	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C[C@](C)(O)CC(=O)O)CCO2	1840182228	ZXSSJKHZNNZUGK-PMACEKPBSA-N	410.467	-0.138	30	20	HBED	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	25022865	RWMIOXPZBQKFCD-CQSZACIVSA-N	408.436	-0.618	30	20	HBED	
COC(=O)c1ccsc1N1CC[C@H](NS(=O)(=O)N2CCO[C@@H](C#N)C2)C1=O	410146020	RSUWOTLTNHGZLX-JQWIXIFHSA-N	414.465	-0.301	30	20	HBED	
C[C@H]1CN(C(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)CCN1S(C)(=O)=O	460802876	HVUINFQMJLABBR-LBPRGKRZSA-N	417.451	-0.430	30	20	HBED	
CN(CC(=O)N1CCc2nn(C)c(=O)cc2C1)S(=O)(=O)c1ccc(C#N)cc1	465387421	NQFNXMJYIKZZEE-UHFFFAOYSA-N	401.448	-0.143	30	20	HBED	
N#Cc1ncn(CCNC(=O)N2CC(S(=O)(=O)N3CCc4ccccc43)C2)n1	510606472	LBEOFUYYAHIWEV-UHFFFAOYSA-N	401.452	-0.064	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC[C@@H](n3cc(C(=O)OC)nn3)C2)C1=O	546560613	XOOLIYASIYXBQR-LLVKDONJSA-N	404.383	-0.795	30	20	HBED	
CCS(=O)(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	561403808	WOYLFBBMRRRAMK-UHFFFAOYSA-N	400.482	-0.670	30	20	HBED	
O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)NCCCN1C(=O)CNC1=O	731009754	OLHCWDJJGQWYCD-UHFFFAOYSA-N	407.452	-0.437	30	20	HBED	
COC(=O)CN(CC#N)CC(=O)NN1C(=O)N[C@](C)(c2cccc(OC)c2)C1=O	746455587	TWKMHOGJUYCZNR-GOSISDBHSA-N	403.395	-0.508	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@@H](NC(=O)NCC2(O)CCS(=O)(=O)CC2)C1	758776687	ZCWAXUBJQZLDPL-OLZOCXBDSA-N	416.500	-0.016	30	20	HBED	
C#CCOc1ccccc1NC(=O)C(=O)NCCN1CCN(S(C)(=O)=O)CC1	773334280	RHQKOHOHJASCFU-UHFFFAOYSA-N	408.480	-0.670	30	20	HBED	
Cn1c(=O)nc(O)c2nc(CCC(=O)N3CCN(c4ccc(C#N)nc4)CC3)[nH]c21	791189164	WUGURZBHPJXENE-UHFFFAOYSA-N	408.422	-0.090	30	20	HBED	
N#Cc1ccncc1N1CCN(C(=O)NCCS(=O)(=O)N2CCOCC2)CC1	813615798	WERGMPNLRYAIQM-UHFFFAOYSA-N	408.484	-0.553	30	20	HBED	
C/N=C(/NCCN1CCOCC1)NC[C@H](O)COc1ccc2c(c1)CCC(=O)N2	849067710	XVAQHQIJWLGYPY-INIZCTEOSA-N	405.499	-0.192	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@H]2COCCO2)cc1	918456067	ONLOQDKAANUWPV-IKBYJFNHSA-N	424.479	-0.031	30	20	HBED	
N#Cc1ccc(-c2nnc(N3CCNC(=O)C3)n2CCCn2cc(CO)nn2)cc1	1505317326	RJHHOTRGAOMPAI-UHFFFAOYSA-N	407.438	-0.073	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)CCS(C)(=O)=O)CCO2)C1	1778976357	OUDJYCXILQYUSL-KSSFIOAISA-N	402.513	-0.176	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(CCN(C(=O)c3ccnnc3O)C2)C1	1779915369	ZBYVPLPKROEAGC-IBGZPJMESA-N	402.455	-0.092	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)CN(C)C(=O)C(=O)O)C2)C1	1782751007	AKRAVNYVQWJFEC-FZKQIMNGSA-N	412.443	-0.840	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CNC(=O)C(F)(F)F)C[C@@H]32)CC1	1786699075	HHBHPAZWDCYZQF-SRVKXCTJSA-N	402.373	-0.052	30	20	HBED	
CN(C)c1ccc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)nc1	1791074375	VVSWHJKDFJIAJV-QRTARXTBSA-N	400.435	-0.171	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(CO)on1)C2	1797815924	YIZUZBUGWCHCSY-JYKUGUDOSA-N	422.438	-0.101	30	20	HBED	
C=CC[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(=O)n3[nH]nnc3n1)C2	1800490559	HDNOOCAHNNDMII-OHTBPHCPSA-N	401.427	-0.772	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCCC[C@@H]1c1cc(NC(=O)C#CC(=O)O)n[nH]1	1822200709	LTQZSPPIMAPGQW-ZIAGYGMSSA-N	405.411	-0.359	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(Cl)cnc1O)CCO2	1829564202	UKELEZNGVYAQCU-GOSISDBHSA-N	423.809	-0.401	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C)n(C)n3)C2)C1	1831391128	HSDRNUVAXQFIDN-UZLBHIALSA-N	404.467	-0.163	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835675270	LOOJXICAMYIJJB-LAUBAEHRSA-N	420.510	-0.237	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCOC[C@@]2(C1)CN(C(=O)Cn1ccnn1)CCO2	1836210632	RKLYJWBZXBEHMR-DKLCPLSMSA-N	416.438	-0.553	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(O)no1)CCO2	1838099786	OXIVBFKBVBMRMI-LLHWWHOWSA-N	420.422	-0.691	30	20	HBED	
N#Cc1cc(CC(=O)N2CCO[C@]3(COCCN(C(=O)C(O)O)C3)C2)ccc1F	1839185638	HHWIPVNCDSUNPE-LJQANCHMSA-N	407.398	-0.993	30	20	HBED	
N#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)COc1ccc(O)nn1)CCO2	1839668904	UZDQDRGPUZUMEQ-SFHVURJKSA-N	405.411	-0.679	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CNC(=O)C3)CCO2)C1	1839870626	PGAYMRCDQPFQPI-AVYPCKFXSA-N	409.483	-0.848	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC2(CCCN2C(=O)c2cc(=O)n3[nH]nnc3n2)C1	1843235348	PTQGQODVTRYBQU-UHFFFAOYSA-N	415.410	-0.861	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC(=O)N[C@H]2CCCC[C@H]2C)c1=O	7394555	XYZMKRPWSQRLOR-KGLIPLIRSA-N	405.455	-0.052	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NCCC(=O)N2CCN(c3ccccn3)CC2)CCO1	409591713	MUNLPQIBTKMVTJ-HNNXBMFYSA-N	408.484	-0.821	30	20	HBED	
C[C@H]1CCNC(=O)[C@H]1NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	441345069	GENDTLSKFHUPRT-KSSFIOAISA-N	419.507	-0.495	30	20	HBED	
C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H]2C(=O)NC[C@H]21	460799635	BBQHUZHHQHIHHQ-RBSFLKMASA-N	424.527	-0.098	30	20	HBED	
COC(=O)CC[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)C(=O)OC	470673248	NWHQUQFAELSJJN-AWEZNQCLSA-N	411.436	-0.210	30	20	HBED	
CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccnn3C)c(=O)n2CC)CC1	502051940	NUVIPQZESBIZHW-UHFFFAOYSA-N	400.508	-0.670	30	20	HBED	
N#Cc1cccc(F)c1CC(=O)N1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	512736800	VYNIKIYIVLZZIY-OAHLLOKOSA-N	422.482	-0.313	30	20	HBED	
C=CC[C@H](CO)CNC(=O)C(=O)N1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21	540365666	LCGADFYILRBLKQ-YJBOKZPZSA-N	417.462	-0.060	30	20	HBED	
CNS(=O)(=O)[C@H]1CCN(C(=O)C(=O)Nc2cc(C#N)ccc2OCCOC)C1	543275324	ZNOTXVBUXSOIKO-ZDUSSCGKSA-N	410.452	-0.328	30	20	HBED	
CC(C)n1cc(C#N)c(NC(=O)C(=O)N2CCN(CC(=O)N3CCCC3)CC2)n1	560981769	KARUMVJGZYHBMT-UHFFFAOYSA-N	401.471	0.041	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc3c(c2)OCC(=O)N3C)CC1	579431115	QQQZHZUMPVUWPS-UHFFFAOYSA-N	415.450	-0.573	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCN(C(=O)C3CCCC3)C2)CC1	673357692	IRMPIIMUFOULCY-QGZVFWFLSA-N	419.526	-0.660	30	20	HBED	
CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CCN(CC(N)=O)CC1	729344703	JESLWYRKSYKDFV-HNNXBMFYSA-N	421.523	-0.087	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2ccc(CN3C(=O)CNC3=O)cc2)CC1	733148647	GZZQGBQLFYXQIP-UHFFFAOYSA-N	411.462	-0.364	30	20	HBED	
COC(=O)[C@H]1[C@@H](C(=O)OC)[C@H]2CC[C@H]1N2C(=O)NCCN/C(O)=C1/N=CC=CC1=O	749194999	YJMHMCARFDLNQL-JIMZPOMOSA-N	420.422	-0.353	30	20	HBED	
C#Cc1cccc(NC(=O)CN(C)C(=O)C(=O)Nc2cnn(CC(=O)N(C)C)c2)c1	783452920	GHYIYTRGESBSGY-UHFFFAOYSA-N	410.434	-0.012	30	20	HBED	
C#CCN(CC#C)C(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1	784871000	QCCKRADJVNLJLC-UHFFFAOYSA-N	402.476	-0.344	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CNS(=O)(=O)c2c(F)cccc2F)CC1	810344618	ZRDBPVHVPXDINR-UHFFFAOYSA-N	414.434	-0.863	30	20	HBED	
C=CCCn1cc(C(=O)N2CC[C@@](O)(CNC(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C2)nn1	1040430220	XQJHBYUVGSKRBD-OKBPXRLSSA-N	401.467	-0.029	30	20	HBED	
COc1cc(C#N)ccc1S(=O)(=O)N(C)CC(=O)N[C@H]1CCS(=O)(=O)C1	1320264168	DSXLYTPXBLMQSF-LBPRGKRZSA-N	401.466	-0.509	30	20	HBED	
CC(=O)OC[C@@H](CO)NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	1321207030	LNFHMZYGUZNWRH-MRXNPFEDSA-N	409.464	-0.001	30	20	HBED	
N#Cc1cccc(-c2nnc(N3CCNC(=O)C3)n2CCN2CCCS2(=O)=O)c1	1712878570	NOQUSWMSJCLFMK-UHFFFAOYSA-N	415.479	-0.212	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)/C=C\C(=O)NC2CC2)C1	1779231292	HQNUKUHQAYIAOD-IFLIKKASSA-N	403.435	-0.577	30	20	HBED	
CC(C)(C)OC(=O)NC[C@@H](O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CC#N)[C@H]2C1	1786362319	OGYFQGPFMZWANJ-XQLPTFJDSA-N	410.471	-0.235	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@]3(C)CCCN3)[C@H]2C1	1789824090	YCVWSAPCSUWNNB-SNGDHGCUSA-N	404.511	-0.033	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cnc(OCF)cn3)C[C@@H]21	1791073994	LBPJXPVLFYVAKS-OBJOEFQTSA-N	406.370	-0.536	30	20	HBED	
C=CCC(F)(F)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@@H]1NC(=O)NC1=O	1793945519	OCBTWAKIMRLTLA-NOHGZBONSA-N	400.382	-0.615	30	20	HBED	
Cc1cc(C(N)=O)cc(C)c1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800777511	XLSKIAMKYIGNNW-CCWDJLKJSA-N	413.430	-0.306	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)CCNC(C)C)CCO2	1835879521	AUWOBOBOANHNJZ-RMUOZIPVSA-N	422.526	-0.311	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@@]3(CN(C(=O)CNC(=S)NCC)CCO3)C2)C1	1839652537	JWZQFSYOFBFSRH-LJQANCHMSA-N	410.540	-0.107	30	20	HBED	
COc1cnc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c(F)c1	1840041116	RCVARUQTLXSJPL-LJQANCHMSA-N	421.381	-0.613	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CNC(=O)C(F)(F)F)CCO2)C1	1840203572	JBFCEPATZUQWOG-HZMBPMFUSA-N	413.418	-0.560	30	20	HBED	
COc1ccc(NC(=O)CN2CCO[C@@H](C#N)C2)cc1S(=O)(=O)N1CCOCC1	436133281	SNLJWPDLYUBFJV-HNNXBMFYSA-N	424.479	-0.121	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)CC1	535568660	DMFOUUQFLYVCDS-UHFFFAOYSA-N	413.438	-0.953	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)N[C@H]1CCCN(c2ncccn2)C1	556360523	PLMYEPVOROZQOP-ZDUSSCGKSA-N	411.470	-0.170	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1F)C(=O)NC[C@@H]1CCS(=O)(=O)C1	610084577	KBWWIIIJXKDCRT-PWSUYJOCSA-N	403.457	-0.085	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2c(C)cc(C)nc2OC)CC1	671966671	OCIBAIYIYZBZCV-UHFFFAOYSA-N	403.483	-0.230	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)N(C)CC(=O)Nc2cccc(OC)c2)CC1	728573557	QMRPFAFKHNJWDZ-UHFFFAOYSA-N	415.494	-0.541	30	20	HBED	
COc1nc2ccccc2cc1C=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	755805466	VICPWPJXRVDWMR-UHFFFAOYSA-N	403.420	-0.047	30	20	HBED	
N#Cc1cc(Br)cc(S(=O)(=O)N2CCN(CC(N)=O)C(=O)C2)c1	1191212264	WZVNSVSMGCQLCM-UHFFFAOYSA-N	401.242	-0.361	30	20	HBED	
CC(=O)NC[C@@H]1CN(c2ccc(C#N)c(N3CCO[C@H](CNC(C)=O)C3)n2)CCO1	1320931486	SZIJYYWGDQBOHU-QZTJIDSGSA-N	416.482	-0.364	30	20	HBED	
CS(=O)(=O)CCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1	1770334000	UGJFAYJGSJDFPY-QWHCGFSZSA-N	417.513	-0.656	30	20	HBED	
Cc1ccc(=O)n(C(C)(C)C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)n1	1783564264	IJWCKOPJPZPQGT-HXUWFJFHSA-N	416.434	-0.795	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)Cn3cncn3)[C@H]2C1	1788723447	OASJLCDREMYOPN-ZBRFXRBCSA-N	403.483	-0.068	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cnc4snnc4c3)[C@H]2C1	1789206114	GAAXFTROAOFUOL-JKOKRWQUSA-N	415.431	-0.232	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)Cn1cccn1)C2	1792484337	LWKDEGZKSYPIOH-HPJNQMGJSA-N	415.494	-0.033	30	20	HBED	
O=C1CC(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC2(O)CCCCC2)C3)=NN1	1797682271	XFWDYHBGKLQMHX-ZSBFGKGUSA-N	402.451	-0.850	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CC(=O)Nc1ccc(F)cc1)C2	1800778736	OQQOHRIVIVNLNL-NXCRSVRDSA-N	417.393	-0.168	30	20	HBED	
O=C(O)C#CC(=O)N[C@H]1CCc2nc(NC(=O)c3nc4ncccn4n3)sc2C1	1818310188	HRGDWZOFUOERIO-VIFPVBQESA-N	411.403	-0.105	30	20	HBED	
C[C@@H](C(=O)N[C@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1)N1CCN(C)CC1	1825669450	HGAZSGOPAKHWLG-STQMWFEESA-N	419.507	-0.221	30	20	HBED	
Cn1ncnc1C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3ccc(C#N)cc3)CCO2)C1	1829900781	LUATUNKPEKGOBA-OAQYLSRUSA-N	424.461	-0.001	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCC(=O)NC1)CCO2	1829946246	LUEDNLYQYBRKST-ALKREAHSSA-N	413.540	-0.077	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3nc(C)no3)C2)C1	1831392171	BXGBKGKMPWMVGQ-LIRRHRJNSA-N	406.439	-0.585	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C[C@H]3NC(=O)NC3=O)CCO2)C1	1832696722	IDEWKOKTJDHPEP-KSMMKXTCSA-N	408.455	-0.747	30	20	HBED	
CC(C)(O)CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835674252	HFWBGZPWZWGCHY-HXUWFJFHSA-N	410.515	-0.114	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CC[S@@](=O)CC)CCO2)C1	1837234602	ISDXOEMXSQIREN-RCAOJXLUSA-N	414.524	-0.360	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](COC(C)=O)OC(C)=O)CCO2	1837501208	GUQXORAXDDZSFE-XLIONFOSSA-N	424.450	-0.649	30	20	HBED	
C=CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)NC(=O)c1cnccn1)CCO2	1837610430	RBWTYCCZOVIALO-YWZLYKJASA-N	417.466	-0.373	30	20	HBED	
CC[C@@H](C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)N(CC)CC	1840040153	QQKKDNXMXDRWMB-OXJNMPFZSA-N	409.483	-0.349	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)OCC(=O)N(CC#N)c1ccccc1)c(=O)n2C	104596883	KELRTTRTGOTLJG-UHFFFAOYSA-N	410.390	-0.466	30	20	HBED	
CCN(C[C@H](C)C#N)S(=O)(=O)N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1	409511641	FXSYRYNUSRTXTJ-CABCVRRESA-N	408.546	-0.161	30	20	HBED	
Cc1cc(S(=O)(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)ccc1C#N	443961384	LFHZGQYVANSULQ-UHFFFAOYSA-N	406.464	-0.442	30	20	HBED	
C=CCC[C@H](O)CN1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1	472755479	RSVBCSVXMPMHCA-AWEZNQCLSA-N	403.526	-0.033	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCC1(OCCO)CCOCC1	506577535	GWTGKOACKOENQI-AWEZNQCLSA-N	411.480	-0.101	30	20	HBED	
C=CCNC(=O)c1cccc(S(=O)(=O)NCCC(=O)N2CCN(C(C)=O)CC2)c1	521691602	TXAVFHZAEBSTQZ-UHFFFAOYSA-N	422.507	-0.039	30	20	HBED	
COCCN(C)S(=O)(=O)[C@@H]1CCCN(C(=O)C(=O)Nc2ccc(C#N)cn2)C1	550806059	GYDPVPAVVYYWHX-CQSZACIVSA-N	409.468	-0.209	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC[C@H](CN(C)S(C)(=O)=O)C2)C1=O	553038825	WQOPKEKIOLFPGH-GFCCVEGCSA-N	400.457	-0.907	30	20	HBED	
CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NCC(=O)NCC#N	561472469	HRQYOADKMCMOIW-QGZVFWFLSA-N	424.479	-0.093	30	20	HBED	
N#Cc1ncn(CCNC(=O)N2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)n1	561937764	ZHYKPXHQPMLQFP-UHFFFAOYSA-N	404.456	-0.671	30	20	HBED	
Cc1nc(S(=O)(=O)N2CCN(S(=O)(=O)c3cncc(C#N)c3)CC2)cn1C	562907599	HZUIYGARNCXCOD-UHFFFAOYSA-N	410.481	-0.310	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)C(=O)NCCOC[C@H]3CCOC3)C2=O)cc1	588108398	JJONDXZARKKRFC-ZWKOTPCHSA-N	414.462	-0.055	30	20	HBED	
CNC(=O)[C@@]1(C)CCN(C(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	588869920	AHLNMHJLZLACSO-IERDGZPVSA-N	411.462	-0.240	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CNS(=O)(=O)c2ccc(C(C)=O)cc2)CC1	728608907	WSWNNNGVKHRTAY-UHFFFAOYSA-N	420.491	-0.939	30	20	HBED	
C#CCOc1ccc(F)cc1NC(=O)C(=O)N1CCN(S(=O)(=O)N(C)C)CC1	743889439	JOBXUOAFKQMTHB-UHFFFAOYSA-N	412.443	-0.273	30	20	HBED	
CCOC(=O)CON=C(C(=O)NN1C(=O)NC2(CCCCC2)C1=O)c1cc[nH]n1	770820597	UGTFDEPYNCKJLH-UHFFFAOYSA-N	406.399	-0.021	30	20	HBED	
C#CCC[C@H](O)CNC(=O)C(=O)Nc1cc(C(=O)N2CCOCC2)ccc1OC	799284822	OQUOGXJIDZIOCW-HNNXBMFYSA-N	403.435	-0.003	30	20	HBED	
CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CCC(O)(C(N)=O)CC1	819698776	MOIDPGAXVQGOSF-AWEZNQCLSA-N	422.507	-0.021	30	20	HBED	
N#CC[C@]1(O)CCN(CC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)C1	1643572334	CKIDANZCBDEBSU-IBGZPJMESA-N	422.507	-0.326	30	20	HBED	
CS(=O)(=O)CCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1	1770333997	UGJFAYJGSJDFPY-CHWSQXEVSA-N	417.513	-0.656	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](CC)NC(N)=O)C[C@@H]21	1788572663	MVJLWIIMUVBFEK-UVPYHEFZSA-N	410.515	-0.014	30	20	HBED	
C[C@H](C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1)n1ccccc1=O	1791076577	ACOVOVFXNPXUIZ-UGUYLWEFSA-N	401.419	-0.523	30	20	HBED	
NC(=O)NCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#Cc1ccc(Cl)cc1	1792838991	QXRLDZCPCNEPSD-ZSBFGKGUSA-N	404.854	-0.051	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccc(C#N)c1)C2	1797584348	MNXRHZAPFMZWNU-KYHPRHEASA-N	416.434	-0.174	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1=NNC(=O)C1	1797688168	WDPQZERIVOWODO-HBCWATKFSA-N	411.418	-0.597	30	20	HBED	
Cc1nnc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)/C=N/N2CCCCC2)o1	1797741010	OUVLYDJLUXQPJT-VCENASEYSA-N	404.471	-0.018	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O)C2	1800453721	MBYNYFQUGRWSDY-JRBZFYFNSA-N	407.467	-0.563	30	20	HBED	
COC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800780986	BRWFXCZVASAWJQ-KCTHJMFYSA-N	404.419	-0.581	30	20	HBED	
O=C(CCn1ccnn1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2	1801394332	HAUXDBLQFUKZQA-XEMDLRDOSA-N	415.494	-0.044	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=C/c3cnc[nH]3)C2)C1	1831401732	DOSMAANOYCYQKR-RELCYYESSA-N	402.451	-0.082	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)CS(C)(=O)=O)CCO2	1831467118	VTFXKYZVJYYLJP-YJBOKZPZSA-N	400.497	-0.463	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@]2(C1)CN(C(=O)c1cnc[nH]1)CCO2	1834102783	LWOIKPFYCKUNOA-QKXOWGBTSA-N	404.471	-0.049	30	20	HBED	
C=CCC(=O)N1CCC(N2CCC(NC(=O)CNCP(=O)(O)O)CC2)CC1	1834665695	UGPZBSKKTVMBKF-UHFFFAOYSA-N	402.432	-0.141	30	20	HBED	
N#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)c3ccco3)C2)C1	1835353907	GAYSTODQTOKVIL-LJQANCHMSA-N	404.423	-0.230	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@]2(CN(C(=O)CCC#N)CCO2)C1)N1CCN(C)CC1	1835358969	OTGIKNMQQAKXKZ-PXNSSMCTSA-N	407.515	-0.618	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnnn3C)C2)C1	1837394442	ALDKEFMZUCSDGU-KXBFYZLASA-N	407.471	-0.542	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3cnc[nH]3)C2)C1	1837396655	ICCCGUCUXMSXMY-OXJNMPFZSA-N	406.483	-0.018	30	20	HBED	
COC(OC)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837440584	NXLPOHVJUCPNEX-FUNKKEAFSA-N	412.487	-0.467	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](C)Cn3cncn3)CCO2)C1	1837639544	KRQWZPBBXZTDAG-QKLQHJQFSA-N	419.482	-0.591	30	20	HBED	
CN(C)c1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cn1	1840042342	OPMDWERAKSOPOL-HXUWFJFHSA-N	416.434	-0.694	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@H]2CCNC(=O)C2)CCO3)c1	1840232354	UXQFSHZFIPNPFK-YWZLYKJASA-N	415.450	-0.517	30	20	HBED	
N#Cc1ccnc(N2CCN(C(=O)Cn3cc(Br)c(=O)[nH]c3=O)CC2)c1	30938822	OTWZCISEMMFRJD-UHFFFAOYSA-N	419.239	-0.085	30	20	HBED	
CN(C)S(=O)(=O)N1CCN(C(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)CC1	49657012	PKYRAPNINIIHGK-UHFFFAOYSA-N	414.509	-0.576	30	20	HBED	
C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H]2C(=O)NC[C@H]21	460799634	BBQHUZHHQHIHHQ-KFWWJZLASA-N	424.527	-0.098	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(CC(=O)N3CCCC[C@@H]3C)CC2)C1=O	499091803	CSPZFGGVCDHVNE-HNNXBMFYSA-N	419.482	-0.492	30	20	HBED	
COC[C@@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CCO1	525636404	VALXHFJPTAFRRT-KRWDZBQOSA-N	422.507	-0.262	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cccc([N+](=O)[O-])c2)c(=O)n1CC(N)=O	608911574	JZIARHCXJCWUOP-UHFFFAOYSA-N	415.431	-0.667	30	20	HBED	
C=C[C@@](C)(CCOC)C(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	783562071	BEQOARJVBNSKLX-HOCLYGCPSA-N	408.542	-0.124	30	20	HBED	
Cn1cc(S(=O)(=O)NN=CC[C@@H]2CCCCC23OCCO3)c(=O)n(C)c1=O	788720675	RAWORIHNMPGQII-LBPRGKRZSA-N	400.457	-0.329	30	20	HBED	
CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	792637473	GPUDNQURJZEYFZ-BLVKFPJESA-N	418.454	-0.190	30	20	HBED	
CCOC(=O)c1csc([C@H](C#N)C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1	920327558	VIHDRGRALCLEFO-SECBINFHSA-N	416.419	-0.057	30	20	HBED	
Cn1c(S)nc2cc(C(=O)[C@@H](C#N)C(=O)N3CCS(=O)(=O)CC3)ccc2c1=O	1343443677	SLQIACZNNUJXDT-GFCCVEGCSA-N	420.472	-0.198	30	20	HBED	
C[C@@H]1COCCN1CCn1c(C(=O)N2CCCC2)nnc1N1CCO[C@H](C#N)C1	1545121113	IRTQDACKDNSZHV-HZPDHXFCSA-N	403.487	-0.036	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1CC1(O)CCOCC1	1723936020	VKXNFJWFZMESHB-WFASDCNBSA-N	416.479	-0.128	30	20	HBED	
C[C@H](C(=O)N1CCO[C@@]2(CCN(C(=O)c3cc(C#N)c[nH]3)C2)C1)N1CCN(C)CC1	1780334520	WXNLPONPWDCTTH-IIBYNOLFSA-N	414.510	-0.034	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCO[C@@]2(CCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1780335617	ZXEBQPPJGPLBQN-QFBILLFUSA-N	403.439	-0.519	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)[C@H]3CC[C@H]4CCC(=O)N4C3)C2)C1	1781059233	JLANFHUDOKMYLL-AUSJPIAWSA-N	403.435	-0.695	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCO[C@]2(CCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1784112540	ATVNFTOEWFKAKT-QFIPXVFZSA-N	407.426	-0.207	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(CCN(C(=O)CCS(C)(=O)=O)C2)C1	1784746546	BICJRBAZNMDKLC-GOSISDBHSA-N	416.496	-0.240	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)Cn3cncn3)[C@H]2C1	1788723445	OASJLCDREMYOPN-FPSMNIFISA-N	403.483	-0.068	30	20	HBED	
C=CCOCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](O)NC(=O)OCC	1797585070	XTAJQQNTAWQYFO-CXHZTBPHSA-N	413.471	-0.377	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2	1797967735	SCONOHAXHHMVGA-PFECPBHTSA-N	420.466	-0.561	30	20	HBED	
O=C(CN1C(=O)CNC1=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/O[C@@H]1CCCCO1	1798493033	TVRCIHHCXNNVPM-OZNDTEAVSA-N	421.454	-0.295	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1c[nH]c(=O)cn1)C2	1799304305	CEZJTWABQAGQGY-FVCICTRLSA-N	404.423	-0.518	30	20	HBED	
NC(=O)c1nccnc1C(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1811189192	RMRJBPPXXRUBMX-UGSOOPFHSA-N	422.401	-0.622	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCCN1C)CCO2	1832055962	DUHIMIUYRUVMLW-GFCSNGQLSA-N	420.510	-0.605	30	20	HBED	
N#CC1(C(=O)N2CCC(N3CCC(NC(=O)CN4C(=O)CNC4=O)CC3)CC2)CC1	1833677075	PFVSEJRXQYPUHU-UHFFFAOYSA-N	416.482	-0.586	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](O)c1ccccc1)CCO2	1835292497	JVQQSRPJEGORJA-ICSRJNTNSA-N	402.403	-0.736	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cccn3cncc13)CCO2	1837113240	AHLRIGOZCNDBBQ-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
O=C(O)C#CC(=O)N1CC2(CCCN2C(=O)c2ccccc2C(=O)OCCO)C1	1844719882	MPXURLWBQRKKPK-UHFFFAOYSA-N	400.387	-0.259	30	20	HBED	
CNS(=O)(=O)c1cccc(NC(=O)[C@H](C)NS(=O)(=O)N(C)C[C@H](C)C#N)c1	410161331	KBTPQQTZZNXIPB-NEPJUHHUSA-N	417.513	-0.152	30	20	HBED	
CCS(=O)(=O)N1CC(CNC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)C1	438924247	WVNGAJLADMJHRH-UHFFFAOYSA-N	414.509	-0.424	30	20	HBED	
Cn1c(=O)nc(O)c2cc(S(=O)(=O)N(CCC#N)CCN3CCOCC3)cnc21	517827921	QRWIELANQRRTKX-UHFFFAOYSA-N	422.467	-0.729	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccc(-n3cnnn3)c2C)CC1	530921817	XYSRISGCANGRLZ-UHFFFAOYSA-N	412.454	-0.644	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2cccc(C(=O)N3CCOCC3)c2)C1=O	547424522	JQCKPOPWEZXNTJ-UHFFFAOYSA-N	414.418	-0.248	30	20	HBED	
CN1C(=O)CO[C@@H](C(=O)N2CCN(c3cnccc3C#N)CC2)[C@@H]1c1cnn(C)c1	553696595	SPZGZFWOWZGZRS-RBUKOAKNSA-N	409.450	-0.066	30	20	HBED	
C=C(C)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1	582858437	NMXWDAAVFRAHAC-ZDUSSCGKSA-N	410.438	-0.352	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2ccc(F)cc2F)c(=O)n1CC(N)=O	608911487	FXHLLPISSMQASZ-UHFFFAOYSA-N	404.398	-0.545	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NC[C@H]2CCN(c3ccccc3)C2)CC1	761032412	HKHLLXOZRCQLFR-GOSISDBHSA-N	419.551	-0.286	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1-c1ccc(C(N)=O)cc1	763460330	HDPSYOBHRHJCSJ-UHFFFAOYSA-N	407.455	-0.415	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3=NN(CCO)C(=O)CC3)CC2)cc1	765472389	RVRJPPKIZZOQPF-UHFFFAOYSA-N	419.463	-0.638	30	20	HBED	
CC(=O)N1CCN(C(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	767626528	IBHNBXOCCOJDBH-ZDUSSCGKSA-N	422.463	-0.541	30	20	HBED	
COC(=O)COc1ccccc1C(C)=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	783857042	RITUXJVXUIXSQF-UHFFFAOYSA-N	424.435	-0.662	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)NCCCOCC)sc(=Cc2cnn(C)c2)c1=O	837286538	XUOJGINFTUNAEP-UHFFFAOYSA-N	401.492	-0.125	30	20	HBED	
C=CCN(C(=O)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1)[C@@H]1CCS(=O)(=O)C1	1317985031	YLPXUBVJFKVTIL-MGPQQGTHSA-N	404.510	-0.776	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@H]2CCCCN2C(=O)c2ccc(O)nn2)CC1	1346426114	KOZOYJHGIAJVCH-MRXNPFEDSA-N	414.466	-0.930	30	20	HBED	
N[C@H](C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1)c1ccccn1	1782010608	OTZMBVRRQSOCIU-MOXGXCLJSA-N	400.435	-0.317	30	20	HBED	
CC(=O)NCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/O[C@@H]3CCCCO3)[C@H]2C1	1788660982	SQHQHDQHBVMLFP-YKSMKHMOSA-N	410.471	-0.369	30	20	HBED	
O=C(C#Cc1ccccc1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1C(=O)C=CC1=O)C2	1795278209	SLMWAKKPNUDWMI-FAQVEIGNSA-N	407.426	-0.447	30	20	HBED	
CC(C)Oc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@@H](N)CN)cc1C#N	1796343657	PPMIWALWBYTLIY-ZMMAXQRCSA-N	415.494	-0.165	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@@H]1CCCCO1)n1cnnn1	1797818703	ZKKBRRGYHAJUHA-BAXYHEGSSA-N	421.458	-0.647	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@@H]2C[C@H](O)CN2)c1	1799141432	WRDOICKVWONSAC-MGGVOPSTSA-N	414.462	-0.507	30	20	HBED	
COC(=O)[C@H]1CC=CC[C@@H]1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1800960342	GICGZZZUDSMDPR-DTFBLWLJSA-N	404.419	-0.581	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C#CC(=O)O	1801991359	HVFKEWVUEAKFDD-SLBVQIDZSA-N	401.423	-0.817	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@@H](CNC(=O)[C@@H](N)CCC(N)=O)[C@H]1c1cccnc1	1807041881	GIDJUWFBBGKOLP-QSOKESPWSA-N	415.494	-0.282	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)CSCC(=O)O)[C@@H]1c1cccnc1	1812882885	SKKXVWZCHITSLN-SCLBCKFNSA-N	405.432	-0.007	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)CC(N)=O)C2)C1	1831403906	BADZYHNLEZAZCY-JXFKEZNVSA-N	411.499	-0.063	30	20	HBED	
Cn1ccnc1C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1834393304	OQSBBBYOLXZJIQ-HXUWFJFHSA-N	418.498	-0.228	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CCC(=O)N1)CCO2	1835316246	XYIPFTCHQUPLRU-QMTMVMCOSA-N	410.471	-0.478	30	20	HBED	
N#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](N)Cc1cscn1)CCO2	1836475087	MDAHTUNONJBZTD-MAUKXSAKSA-N	407.496	-0.227	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)C(=O)Nc3cccnc3)CCO2)C1	1837632535	QTUWRMGIWWKLHD-ACJLOTCBSA-N	408.480	-0.205	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cccc(C#N)c1)CCO2	1838905903	FMQGFMKIBGSCGI-LJQANCHMSA-N	421.475	-0.327	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ncn(C)n3)C2)C1	1839174258	PFMDZGIEEJZVLJ-IBGZPJMESA-N	421.454	-0.606	30	20	HBED	
COc1cccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)n1	1840040978	JHPJXYDCQJYEIZ-LJQANCHMSA-N	403.391	-0.752	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCCC12CN(C(=O)Cn1cccc([N+](=O)[O-])c1=O)C2	1841602613	DIUBEQRSROLFIE-AWEZNQCLSA-N	402.407	-0.002	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)C[C@@H]2NC(=O)NC2=O)c1	1848130356	QJXONXQITUDHCD-JYJNAYRXSA-N	411.418	-0.020	30	20	HBED	
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)Cn3cnc(C#N)n3)CC2)cc1	14144195	QEALIZUMCRYJGX-UHFFFAOYSA-N	402.436	-0.115	30	20	HBED	
CCN(C[C@@H](C)C#N)S(=O)(=O)N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1	409511642	FXSYRYNUSRTXTJ-GJZGRUSLSA-N	408.546	-0.161	30	20	HBED	
N#Cc1ncn(CC(=O)N2CCN(C(=O)Cn3cnc(C#N)n3)C3(CCCCC3)C2)n1	426854195	QSBYGXLLVBFQLQ-UHFFFAOYSA-N	422.453	-0.313	30	20	HBED	
CNS(=O)(=O)C[C@@H]1CCCN1C(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1	482859850	OOBATGOKGJEYHE-JSGCOSHPSA-N	414.509	-0.235	30	20	HBED	
N#Cc1ccc2c(c1)N(C(=O)C(=O)NCCS(=O)(=O)N1CCSCC1)CC2	550518720	KRKQFWUMAMZADC-UHFFFAOYSA-N	408.505	-0.058	30	20	HBED	
N#Cc1cc([N+](=O)[O-])c(N2CC[C@H](CO)[C@H](O)C2)cc1N1CC[C@H](CO)[C@@H](O)C1	570094680	GXCXKYBPVKYZJE-UDORUHSDSA-N	406.439	-0.175	30	20	HBED	
Cc1nc(C)n(C[C@H]2CN(C(=O)CNS(=O)(=O)c3ccc(C#N)cc3)CCO2)n1	582129307	SAZNOOKBDMRCPV-MRXNPFEDSA-N	418.479	-0.027	30	20	HBED	
CC[C@@H](C)NC(=O)CN1CCN(C(=O)NCCN/C(O)=C2/N=CC=CC2=O)CC1	732467553	ZJNHVBLBECSUSV-MGPWXQLLSA-N	406.487	-0.245	30	20	HBED	
Cn1cc(S(N)(=O)=O)cc1C(=O)C(=O)OCC(=O)N(CC#N)c1ccccc1	803861726	FHFLYCXJONFHLM-UHFFFAOYSA-N	404.404	-0.045	30	20	HBED	
O=C(N[C@H]1CCCN(O)C1=O)c1cccc(C(=O)N[C@H]2CCCN(O)C2=O)c1O	820470727	DUKIPEOUXRREQF-STQMWFEESA-N	406.395	-0.388	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](O)N3CCOCC3)C2)C1	1779086040	CILIXMRGSGIEIH-ICSRJNTNSA-N	411.499	-0.550	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](CC)NC(C)=O)[C@H]2C1	1783577836	NJTAGGNOXLGJFE-RKNYZHJHSA-N	420.510	-0.261	30	20	HBED	
O=C(C#CC1CC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)COc3ccc(O)nn3)C[C@@H]21	1784386907	HWVFFSHEHWXZCB-JYJNAYRXSA-N	400.435	-0.046	30	20	HBED	
C#CCCCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CC(=O)NC3=O)[C@H]2C1	1785032319	WXJQMOJYCQYQGI-JYJNAYRXSA-N	404.467	-0.289	30	20	HBED	
O=C(Cn1ccnn1)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21	1787120248	NECLDFRDSOADMV-BCWUPHOBSA-N	403.487	-0.271	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=C\C(=O)NC3CC3)[C@H]2C1	1788494721	VMIPBNHLOMKOOM-CMVIXEIWSA-N	403.479	-0.161	30	20	HBED	
C#CCCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(=O)n4[nH]nnc4n3)C[C@@H]21	1791268577	JNAGILGHAWEARG-YDHLFZDLSA-N	413.438	-0.791	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](COC(C)=O)OC(C)=O)C2	1793344500	QKAVFTUDXRBMCC-SOGIYBJLSA-N	424.450	-0.891	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)[C@@H]3CCC(=O)N3)c2c1	1795287916	GGLAXMUTONXUBR-VLWCASSMSA-N	422.445	-0.084	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccnnc1O	1798379302	VHVIFSSZHREYIA-CYLMYCJOSA-N	401.423	-0.756	30	20	HBED	
NC(=O)[C@@H](N)CCC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C#CC1(O)CCCCC1	1798468186	SITDVKMZNLAHAL-YVSFHVDLSA-N	404.511	-0.084	30	20	HBED	
O=C(C/N=C/c1ccco1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](O)N1CCOCC1	1798490016	JOAWRNZGRXDDNR-GXXBNKLUSA-N	404.467	-0.013	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC2(CCCN(C(=O)CNCP(=O)(O)O)C2)CC1	1809657609	YJTSDJQBUAXQOG-HNNXBMFYSA-N	415.427	-0.019	30	20	HBED	
C[C@H](S)C(=O)NC[C@@H]1CCN(C(=O)CN2CC(=O)NC2=O)[C@H]1c1cccnc1	1813036127	QDHPIBXAYXXTIO-RBOXIYTFSA-N	405.480	-0.043	30	20	HBED	
C=CCC(CC=C)C(=O)N1CCO[C@]2(COCCN(C(=O)CC[C@@H](N)C(N)=O)C2)C1	1830638826	ASACWWPMIQJTKT-UTKZUKDTSA-N	422.526	-0.196	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cnnn1C)CCO2	1833225625	RBDFLKKZBLZEGC-LJQANCHMSA-N	407.471	-0.132	30	20	HBED	
N#CC1(C(=O)NC2CCN(C3CCN(C(=O)C[C@@H]4NC(=O)NC4=O)CC3)CC2)CC1	1834599973	JRXJCCFBWMIVNM-HNNXBMFYSA-N	416.482	-0.540	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)CCCn3cccc3)C2)C1	1840043920	CDZOERTUPPOJIA-FQEVSTJZSA-N	403.435	-0.187	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H]3CCNC(=O)C3)CCO2)C1	1840230779	VBLYINLBWJMNEY-CKJXQJPGSA-N	423.510	-0.458	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)N3CCC[C@H](S(N)(=O)=O)C3)n2)c(F)c1	437355800	OVIAPFJAMIHJOG-LBPRGKRZSA-N	420.426	0.101	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CC[C@](C)(NCC(=O)OC(C)(C)C)C2)C1=O	442833481	UTXDRECNZZHIFZ-IBGZPJMESA-N	408.455	-0.115	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC(S(=O)(=O)N3CCCC3)CC2)C1=O	506544223	VIDOREFLMUBHDY-UHFFFAOYSA-N	412.468	-0.620	30	20	HBED	
CCn1nccc1C=c1sc(=C(C#N)C(=O)NC)n(C2CCN(C)CC2)c1=O	533120372	QNRFFQRHDDCNQK-UHFFFAOYSA-N	400.508	-0.358	30	20	HBED	
CNS(=O)(=O)N1CCN(C(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)CC1	549715275	INRFSCQUPGZZHH-UHFFFAOYSA-N	400.482	-0.919	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H](c2cccs2)N(C)C)CC1	550001578	ORMKOVLFFBSDOT-OAHLLOKOSA-N	407.540	-0.087	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H](c2ccsc2)N(C)C)CC1	559749268	MDFIXAYLNASGOA-INIZCTEOSA-N	407.540	-0.087	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCCN2C[C@@H](C)C[C@H](C)C2)CC1	559793345	MYCGTPPXFCMQAQ-ROUUACIJSA-N	407.559	-0.083	30	20	HBED	
Cn1cc(N2CC[C@@H](NC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)C2=O)cn1	582576564	UXJKWRVARWVAEH-OAHLLOKOSA-N	402.436	-0.508	30	20	HBED	
N#Cc1cccc(CNC(=O)C(=O)N2CCN(S(=O)(=O)Cc3ccon3)CC2)c1	585712472	FPTBQALCFQAUPX-UHFFFAOYSA-N	417.447	-0.163	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)N2CCN(Cc3ccco3)CC2)C1=O	726042010	BOULBZCBKUUUER-UHFFFAOYSA-N	418.406	-0.556	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)Nc2ccc3nc(O)[nH]c3c2)C1=O	726043686	PTQZKTKMVOCRRI-UHFFFAOYSA-N	401.335	-0.273	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cccc(S(=O)(=O)NCC)c2)CC1	729257400	BGYOMJMGCBKGRT-UHFFFAOYSA-N	406.508	-0.118	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)NCC[S@@](C)=O)cc1	737296826	MKMJKXFWBCRTKR-YASZXKAXSA-N	414.509	-0.067	30	20	HBED	
C#CCOCCC(=O)OCC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1	756313984	NYCSRCUVNWHNGX-UHFFFAOYSA-N	424.475	-0.093	30	20	HBED	
COC(=O)N1CCC[C@H](NC(=O)C(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)C1	804016053	JGRCDONFDIOHRU-AWEZNQCLSA-N	417.470	-0.404	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)NCc1ccc(C#N)c(F)c1)C2	1683175084	NJKHRTWNJOHFLP-UHFFFAOYSA-N	401.402	-0.131	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(CCN(C(=O)CN3CCN(C)CC3)C2)C1	1778261535	HAUMHHBZQGCSHV-NRFANRHFSA-N	422.526	-0.427	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)CN3CCN(C(C)=O)CC3)C2)C1	1778352654	WDWWHVAOBOSUCM-UWJYYQICSA-N	422.526	-0.429	30	20	HBED	
CN(C)C(=O)NCC(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779014506	VMRFUDOVGRVDFW-DBRLUCFCSA-N	408.503	-0.441	30	20	HBED	
C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C1CCN(S(C)(=O)=O)CC1)C2	1781693385	KPTRNSWHBCZPDI-VQIMIIECSA-N	411.524	-0.195	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CC(F)(F)C(=O)O)C2	1782010038	HZPSFZCSZGKSAF-BDJLRTHQSA-N	402.350	-0.302	30	20	HBED	
CS(=O)(=O)c1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CCC#N)nc1	1795417586	XFTXXGBWNWPSOE-FVCICTRLSA-N	406.464	-0.008	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nccnc1C(N)=O	1798354642	RKQVSSUSDSKTGP-FQUUOJAGSA-N	403.439	-0.630	30	20	HBED	
N#Cc1c[nH]c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2cccnc2C(N)=O)C3)c1	1798693328	LFEGTTOYHVFEAG-YWVIFJGQSA-N	408.418	-0.103	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)CCN2C(=O)C=CC2=O)[C@H]1c1cccnc1	1812873568	MNBUPROFMDQRMU-BTYIYWSLSA-N	424.413	-0.510	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CCC(=O)NC3)CCO2)C1	1829946806	SCHCCEYDIXUIEX-QINHECLXSA-N	409.483	-0.440	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCCS3(=O)=O)C2)C1	1831221529	QELNCCWJBXIZMD-APWZRJJASA-N	410.492	-0.567	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3=NN(C)C(=O)CC3)C2)C1	1831387487	QFQPBPWBYIAUIA-QRWLVFNGSA-N	420.466	-0.911	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3ccc(O)cn3)C2)C1	1831402965	USPHBLZZMCEFJQ-IIBYNOLFSA-N	417.462	-0.176	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)n1cccc1C=O	1835959879	FLWJAHDFACSEDN-MGPUTAFESA-N	417.418	-0.594	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCc1nc(N)n[nH]1)CCO2	1837277178	DTHNXJBNMWKLDO-HXUWFJFHSA-N	418.498	-0.031	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnnn3C)C2)C1	1837394439	ALDKEFMZUCSDGU-BEFAXECRSA-N	407.471	-0.542	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@]2(C1)CN(C(=O)CNC(=O)C(F)(F)F)CCO2	1840202002	UBFPCYOOVWKQEK-KRWDZBQOSA-N	417.384	-0.465	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)[C@@H]4CCNC(=O)C4)CCO3)C2)CCC1	1840233395	RRCKVVRYOKPNAI-FOIQADDNSA-N	404.467	-0.337	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCOCC)CCO2	1840521200	XJJHCOJHTRYQQX-KKHYBRAUSA-N	409.483	-0.272	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC2(CCCN2C(=O)C2CCN(S(C)(=O)=O)CC2)C1	1843836718	DNJAONZVDRIDGU-OAHLLOKOSA-N	411.524	-0.100	30	20	HBED	
CCNC(=O)CN(C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	47263124	KIUSEQGOCHDRHH-UHFFFAOYSA-N	407.496	-0.541	30	20	HBED	
CCN(CCC#N)S(=O)(=O)N1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1	409513650	NTNIHVPNNYAVPS-UHFFFAOYSA-N	404.518	-0.485	30	20	HBED	
Cc1nc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccnc3C#N)CC2)cn1C	428409322	BIUFGRJZELVRLS-UHFFFAOYSA-N	410.481	-0.310	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCN(C[C@@H](C)O)CC2)cc1	445166294	PHYJYQLAZQEIGV-OAHLLOKOSA-N	424.523	-0.043	30	20	HBED	
CCn1cc(C#N)c(=O)n(CC(=O)Nc2ccc(C)c(S(=O)(=O)NC)c2)c1=O	514563124	CDORDMNZQYEIGO-UHFFFAOYSA-N	405.436	-0.243	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(Cc3ccc(C(N)=O)cc3)CC2)C1=O	518180157	CQIVIMGYXWESDY-UHFFFAOYSA-N	413.434	-0.594	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)N(C)c2ccccc2C(=O)OC)C1=O	726042313	HWGRDLZIHSUVHU-UHFFFAOYSA-N	417.374	-0.044	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)N1CCN(S(=O)(=O)CCOC(C)C)CC1	783297540	NYBRWJZHNHTINY-UHFFFAOYSA-N	411.546	-0.331	30	20	HBED	
Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NS(=O)(=O)CC1(C#N)CC1	793200444	BPBPVBDKACJSGJ-UHFFFAOYSA-N	416.481	-0.591	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cccc(OC)c2F)c1=O	799939860	PHQGSMASLXXQHI-UHFFFAOYSA-N	415.446	-0.044	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cccs2)c1=O	916199276	FXPJNXPLYPVRND-UHFFFAOYSA-N	405.501	-0.020	30	20	HBED	
CCN1CCN(C(=O)[C@H](C)OC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	916622072	PQTAIYLTAFCKOF-ZDUSSCGKSA-N	408.480	-0.179	30	20	HBED	
CC#CCNC[C@@H]1OCC[C@@H]1c1n[nH]c(CNC(=O)[C@@H]2OC[C@@H]3COCC[C@@H]32)n1	1130223579	XUIBAYLMAFLYMX-IQWQSGHPSA-N	403.483	-0.042	30	20	HBED	
N#Cc1cc(=O)n(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cn1	1307360997	RCHCKXFHQYHTIT-UHFFFAOYSA-N	417.447	-0.548	30	20	HBED	
C[C@H](C(=O)N1CCCC1)N1CCN(C(=O)CCn2cc(C#N)c(O)nc2=O)CC1	1635628277	LAKJIQXEJZMNES-CQSZACIVSA-N	402.455	-0.634	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(CCN(C(=O)c3cc(CO)on3)C2)C1	1780393189	SAOMORNBUKNXJX-IBGZPJMESA-N	405.455	-0.108	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@@]2(C1)CN(C(=O)C1=NNC(=O)C1)CCO2	1785379955	ICXVZQRQIHKKMG-HXUWFJFHSA-N	411.418	-0.357	30	20	HBED	
COCCn1nccc1C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21	1787628101	BYFWMWZJOCVLFA-DZKIICNBSA-N	404.423	-0.789	30	20	HBED	
Cn1nncc1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1794228332	PXPBOPAYQOKQSA-BWVLARQQSA-N	406.443	-0.453	30	20	HBED	
N#CCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nc2c(=O)[nH]c3ccccc3n2n1	1797104149	JNBFDHWVXAHHEU-DRXBFXEBSA-N	421.417	-0.312	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNC(=O)C(F)(F)F	1801034008	XLTSIHXKDLLCNN-OPDFLTKYSA-N	421.416	-0.172	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)O)C2	1802128849	UPURZLSAISMNTD-IBEHDNSVSA-N	409.483	-0.127	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)c2cc(C(=O)O)ncn2)[C@@H]1c1cccnc1	1804972286	CERSXQIKHRQFLK-ACJLOTCBSA-N	423.385	-0.023	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1830058263	SIOVFZVLNAJJKQ-GOSISDBHSA-N	405.459	-0.674	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)ncn3)C2)C1	1831419648	PSNLYSCSTDACTQ-KUHUBIRLSA-N	406.439	-0.157	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)n3cnnn3)C2)C1	1831498392	MRAHJORNRNOAIP-GRDNDAEWSA-N	412.516	-0.355	30	20	HBED	
Cn1cnc(C(=O)N2CCO[C@]3(COCCN(C(=O)C/N=C/c4ccco4)C3)C2)n1	1833881462	XZEIXHOUYNKOBL-SVRLSDIQSA-N	416.438	-0.403	30	20	HBED	
C[C@H](C(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1)n1cnnn1	1838774270	WQDJVWKIOLVDQH-CYBMUJFWSA-N	404.427	-0.679	30	20	HBED	
C=CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)Cn1cccc([N+](=O)[O-])c1=O)CCO2	1839718932	VRYKRMBRRVYHNP-IBGZPJMESA-N	420.422	-0.211	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(Cl)ncn3)C2)C1	1840042524	ZFDPRTFOSTXPRC-QGZVFWFLSA-N	408.798	-0.712	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CN1CCS(=O)(=O)CC1	1848073888	PRBOKZCZJDXHKI-JYJNAYRXSA-N	413.540	-0.508	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)CCO1	409541415	RZMDHRLLXMAABC-QGZVFWFLSA-N	407.496	-0.610	30	20	HBED	
CCN(C(=O)CN1CCN(c2nccnc2C#N)C[C@@H]1C)[C@@H]1CCS(=O)(=O)C1	464851493	KNTPWKUDLWJHPC-LSDHHAIUSA-N	406.512	-0.106	30	20	HBED	
COC(=O)CC[C@@H](NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OC	482659231	KAEWUZGAYHAMAC-BXUZGUMPSA-N	411.436	-0.164	30	20	HBED	
C=CCN1CC[C@H](N2CCN([C@H]3CCN(CC=C)C3=O)[C@H](C(=O)N(C)C)C2)C1=O	499552660	MPJILENYDYCCSY-BZSNNMDCSA-N	403.527	-0.365	30	20	HBED	
C[C@H](CNC(=O)C(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1)S(N)(=O)=O	542876139	BOLHLYZYVBGQAW-LMWSTFAQSA-N	409.468	-0.447	30	20	HBED	
C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](S(=O)(=O)NC(C)C)C1	569292554	RPOZFJRNNGVQKZ-CHWSQXEVSA-N	420.561	-0.019	30	20	HBED	
CN(C)CCOCCNC(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	588778953	HPOWTLGQPLZVAR-KRWDZBQOSA-N	401.467	-0.530	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCCOCC)sc(=Cc2ccnn2CC)c1=O	758083475	MXBRTKQFZNTIRN-UHFFFAOYSA-N	413.503	-0.195	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)CN2C(=O)c3ccccc3C2=O)C1=O	767321073	SHHRFDKFHZSFEW-UHFFFAOYSA-N	413.342	-0.628	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)NCCn2ncnn2)cc1	774441808	VFPONJVTZJDRJU-STZFKDTASA-N	420.455	-0.759	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1	783537268	ZBIJZYNRSZSRHP-UHFFFAOYSA-N	405.454	-0.068	30	20	HBED	
C[C@@H](OC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NC1(C#N)CCC1	787616476	XSEAEJMPGAATNN-LLVKDONJSA-N	402.411	-0.682	30	20	HBED	
C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COC(=O)[C@H](C)n1cnc(C#N)n1	798746197	PUQJJWXTAJGFST-QWRGUYRKSA-N	418.435	-0.121	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccncc2)c1=O	916200203	YQDLGURKYGRPGX-UHFFFAOYSA-N	400.460	-0.687	30	20	HBED	
CN(CC(=O)[C@@H](C#N)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2)S(C)(=O)=O	916997461	HOWHEQURRSTXOU-SECBINFHSA-N	412.380	-0.095	30	20	HBED	
N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CN2C[C@@H](C(N)=O)[C@H](C(N)=O)C2)CC1	1307930338	RSSOMSGICLPZKW-BRWVUGGUSA-N	416.457	-0.947	30	20	HBED	
CO[C@]1(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCO[C@@H](C#N)C2)CCOC1	1315273672	WKMVHVHSWWPPDT-WWGRRREGSA-N	414.488	-0.577	30	20	HBED	
COCCN(C)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1504857043	IRDVUNRFCYJKMU-IRXDYDNUSA-N	416.530	-0.016	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCN3C(=O)C=CC3=O)C[C@@H]21	1784477836	OOQUGIQBSCNOKR-QAETUUGQSA-N	417.462	-0.681	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)CC(N)=O)[C@H]2C1	1784590957	FSVFEECUCIAXKM-JQCNWOQKSA-N	406.483	-0.664	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)S)C[C@@H]21	1788640387	RAMPCVMSPRAMJZ-QZXGQWDYSA-N	416.496	-0.221	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cnc4snnc4c3)C[C@@H]21	1791076868	JYGHLOLWNMCHRS-JKOKRWQUSA-N	415.431	-0.232	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(=O)NCC(C)C)C2	1792488625	LQWYGJFXFPXIHQ-ZBMGOPDBSA-N	406.483	-0.793	30	20	HBED	
CN1N=C(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C/N=C/c2ccco2)C3)CCC1=O	1793786529	UYWVIOQLPQCQCZ-CLTKJPJQSA-N	415.450	-0.104	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1CCN(C)CC1	1795443830	YQYYXSXRTDZMAZ-GNBUJSLZSA-N	406.527	-0.748	30	20	HBED	
COCCOCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1(O)CCCCC1	1797781403	MIVWICFPXJYOLY-XEMDLRDOSA-N	408.495	-0.062	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(C(=O)OC)CC1	1800552556	UHYBLTYAHZZCTQ-ZXVJPIRHSA-N	405.451	-0.612	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1810565310	QFBCWTAOZPDTRE-TXPKVOOTSA-N	416.434	-0.674	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCO[C@]3(COCCN(C(=O)Cn4nccn4)C3)C2)cc1	1829906145	VJOXJDYHCKEXBO-OAQYLSRUSA-N	424.461	-0.151	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](CC)NC(N)=O)C2)C1	1832452983	MYZBAHJEZXJLBR-RDTXWAMCSA-N	414.528	-0.191	30	20	HBED	
COc1cc(C(=O)NC2CCN(C3CCN(C(=O)C#CC(=O)O)CC3)CC2)n(C)n1	1833956008	PTGFVDVDEVYUJC-UHFFFAOYSA-N	417.466	-0.298	30	20	HBED	
N#CCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc4c(n3)NC(=O)CC4)C2)C1	1834758010	FOHZRWOWZUPOOD-FQEVSTJZSA-N	413.434	-0.050	30	20	HBED	
C[C@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)n1cccc1C=O	1835959878	FLWJAHDFACSEDN-FOIQADDNSA-N	417.418	-0.594	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCc3cnn(C)c3)CCO2)C1	1835986074	KEKSJOJDMSXMJX-UWJYYQICSA-N	418.494	-0.153	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)CNC(=O)OC)CCO2)C1	1840320690	VWGDQWDVRLFGQU-KUHUBIRLSA-N	413.471	-0.628	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)N1CCN(S(=O)(=O)Cc2ccon2)CC1	410131410	CKRZOCDLFCHFRD-UHFFFAOYSA-N	421.501	-0.771	30	20	HBED	
N#Cc1cccnc1N1CCN(C(=O)CNS(=O)(=O)c2c[nH]c(C(N)=O)c2)CC1	468258562	FGZWIPCFHAAHIX-UHFFFAOYSA-N	417.451	-0.993	30	20	HBED	
CN1C(=O)CO[C@@H](C(=O)N2CCN(c3cccc(C#N)n3)CC2)[C@@H]1c1cnn(C)c1	471139250	FKHNSBOEDBIXFG-RBUKOAKNSA-N	409.450	-0.066	30	20	HBED	
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCOC[C@@H]3C#N)CC2)cc1	471238159	GRSPYGUENMRXBB-KRWDZBQOSA-N	420.491	-0.054	30	20	HBED	
COC(=O)c1cn(C2CN(C(=O)c3ccc(C)c(S(=O)(=O)NCC#N)c3)C2)nn1	500532613	UERVQSPQZOLJDM-UHFFFAOYSA-N	418.435	-0.128	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)NCC#Cc1cccc(F)c1)C2	512175321	KSLRGUHLEIQBRI-UHFFFAOYSA-N	400.414	-0.151	30	20	HBED	
CS(=O)(=O)N1CCC[C@H](NC(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)C1	561404816	KMVVNOLIEAJOQG-LBPRGKRZSA-N	417.451	-0.382	30	20	HBED	
COCCNC(=O)Cn1cc(NC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)cn1	584274172	UHZAOKOVHVOGGK-UHFFFAOYSA-N	420.451	-0.566	30	20	HBED	
Cn1cc(C#N)c(NC(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)n1	610561419	VNTXXVUVOHKQPO-UHFFFAOYSA-N	418.483	-0.040	30	20	HBED	
C#CCNC(=O)CN1CCN([C@@H](C)C(=O)NCCc2ccc3c(c2)OCCO3)CC1	728570964	QOXJAYPQZRDAKO-KRWDZBQOSA-N	414.506	-0.128	30	20	HBED	
C#CCNC(=O)COC(=O)CNC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1	747991621	LELWDBBVNQILEP-UHFFFAOYSA-N	409.464	-0.261	30	20	HBED	
CC(C)(C)OC(=O)CNC(=O)COC(=O)C/N=C1/NS(=O)(=O)c2ccccc21	785023272	CKJIQYHMTNRQDU-UHFFFAOYSA-N	411.436	-0.274	30	20	HBED	
COCc1ncc(CNC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)c(N)n1	816666781	WCIAWKQQRXZPLZ-UHFFFAOYSA-N	404.452	-0.050	30	20	HBED	
CS(=O)(=O)CCS(=O)(=O)c1ccccc1C(=O)N1CC[C@@](O)(CC#N)C1	1627464726	UIPHUOBJBITICS-INIZCTEOSA-N	400.478	-0.004	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1ccc(O)c([N+](=O)[O-])c1)CCO2	1783563628	VKSCARCIXIHDQW-SFHVURJKSA-N	403.347	-0.168	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cncn3-c3ccncc3)C[C@@H]21	1791073941	DJBPYSZDSIHUFI-ZVZYQTTQSA-N	423.429	-0.051	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CCN2C(=O)C=CC2=O)c1	1793615522	PINVDWKBZMOPOE-HBCWATKFSA-N	411.418	-0.595	30	20	HBED	
C=CCSCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNC(=S)NCC)C2	1793822991	JOEQSFAVWUHLAU-YWVIFJGQSA-N	400.570	-0.021	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCCCC1	1795427843	MYAGAEVCXRWFOB-SNFMQTMVSA-N	404.511	-0.080	30	20	HBED	
N#Cc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CNC(=N)N)c(Cl)c1	1795538801	IUKUSXJHYCBAHN-DRXBFXEBSA-N	404.858	-0.102	30	20	HBED	
Cc1nc[nH]c1CSCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1797665041	VLIADGZOGGZJEU-IVWMJMPLSA-N	406.464	-0.371	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@H](CNC(=O)Cn2ccncc2=O)[C@H]1c1cccnc1	1812345730	WWCVBYVOFGJYDI-MGPUTAFESA-N	409.402	-0.568	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)[C@@H]1CCCS1(=O)=O)CC2	1825671742	OBKILBQERFUZGQ-CABZTGNLSA-N	411.461	-0.280	30	20	HBED	
N#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)COC(=O)C(F)(F)F)C2)C1	1835356911	RYXPBIXRQJMKHT-OAHLLOKOSA-N	407.345	-0.148	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](N)CCC(N)=O)CCO2)C1	1835564855	XWPWWLSRUWPEQS-SUMWQHHRSA-N	418.441	-0.753	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCOC[C@@]2(C1)CN(C(=O)Cn1cnnn1)CCO2	1836144669	DZICYEDGIXVBOC-HXUWFJFHSA-N	410.434	-0.819	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)[C@@H](N)Cc4cscn4)CCO3)C2)CC1	1836475453	RRJLQKGCRLYZKO-HNAYVOBHSA-N	419.507	-0.227	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](COC)NC(C)=O)CCO2	1837736039	FYQXENSGEWMGOY-XLIONFOSSA-N	409.483	-0.603	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1c[nH]c(=O)cn1)CCO2	1838633902	QCNLDLUHDFVFQI-SFHVURJKSA-N	408.480	-0.241	30	20	HBED	
CS(=O)(=O)CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1838742173	VUYXUWTZFKCEJE-GOSISDBHSA-N	424.479	-0.609	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(CO)on3)CCO2)C1	1838801554	GRZJDTKNJTUMRX-OXJNMPFZSA-N	423.466	-0.190	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)c4ccnnc4O)C3)C2)CCC1	1840814507	NLHZXTPZFNZVPS-IBGZPJMESA-N	401.423	-0.054	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC12CN(C(=O)[C@@H]1C[C@H](O)CN1)C2	1847071952	PCPVNXYRKNTQDZ-XHSDSOJGSA-N	420.510	-0.171	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N(C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)C1=O	499090058	UAUQIANWGWSDQU-LLVKDONJSA-N	408.436	-0.170	30	20	HBED	
COc1cc(C#N)ccc1OCC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	502736540	HRJQBRFCJRQJKQ-GJZGRUSLSA-N	409.464	-0.440	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)N1CCCN(S(=O)(=O)N(C)[C@@H](C)CC#N)CC1	509398566	BBCKEXZKOYRWEQ-GJZGRUSLSA-N	420.561	-0.048	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCN(C(=O)c2ccc(C)c(S(=O)(=O)NCC#N)c2)C1	532751917	IWOUXNMQGTXLFU-CYBMUJFWSA-N	400.482	-0.439	30	20	HBED	
N#Cc1cc([N+](=O)[O-])c(N2CC[C@H](CO)[C@H](O)C2)cc1N1CC[C@@H](CO)[C@H](O)C1	570094679	GXCXKYBPVKYZJE-AUECHSEWSA-N	406.439	-0.175	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)Nc2ccc(CN3C(=O)CNC3=O)cc2)C1=O	578481795	NKCIOEMSWANCSW-HNNXBMFYSA-N	413.434	-0.078	30	20	HBED	
CN(C)C(=O)Cn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2ccsc2)c1=O	604269926	JJPXCJSBPKXSFF-UHFFFAOYSA-N	402.501	-0.159	30	20	HBED	
C#CCNC(=O)CN1CCN([C@@H](C)C(=O)Nc2ccccc2S(C)(=O)=O)CC1	728570705	KZHFTNGABMZELC-HNNXBMFYSA-N	406.508	-0.216	30	20	HBED	
C[C@@H](CC(=O)NCCCN(C)S(C)(=O)=O)/N=C1/NS(=O)(=O)c2ccccc21	742537675	NLWNYWKHZRZFJX-LBPRGKRZSA-N	416.525	-0.099	30	20	HBED	
C#CCN1CCN(C(=O)CN2CCN(CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)CC1	746500046	RTKFYRAOUQOKSN-PMACEKPBSA-N	403.571	-0.114	30	20	HBED	
Cc1c(C(=O)OCC(=O)N(CCC#N)CCC#N)cnc2c1c(=O)n(C)c(=O)n2C	748427766	LFEWDMZZBUJDQQ-UHFFFAOYSA-N	412.406	-0.247	30	20	HBED	
C#CCN(C(=O)C(=O)Nc1cc2c(cc1C(=O)OC)OCO2)[C@H]1CCS(=O)(=O)C1	753851579	DCUMFAQIHMKSDK-NSHDSACASA-N	422.415	-0.211	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)Nc2cc(-n3cnnn3)ccc2Cl)CC1	760836426	VHXDTKFIYPCAGU-UHFFFAOYSA-N	416.873	-0.379	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CCCN2C(=O)CS/C2=C/C(=O)OC)CC1	761033034	PWSBLHGWCREMFM-NTCAYCPXSA-N	416.525	-0.949	30	20	HBED	
C#CCOCCNC(=O)C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	785160948	VERJJYIQPVYMIV-UHFFFAOYSA-N	413.427	-0.449	30	20	HBED	
N#CCCN(CCC#N)C(=O)COC(=O)CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	786363464	AHEXLBFGHYQNSG-KFZJALRRSA-N	402.407	-0.262	30	20	HBED	
CCOC(=O)CON=C(C(=O)N[C@@H]1CCN(c2cnn(C)c2)C1=O)c1cc[nH]n1	789975803	BDRUHTMQOMMUHC-CYBMUJFWSA-N	403.399	-0.651	30	20	HBED	
COC[C@@H](CO)NC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1	797372039	ROTOLDCLICFMHT-LKCUONQHSA-N	412.468	-0.439	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CC[S@](=O)C[C@H]1c1cnn(C)c1)c1cc[nH]n1	799001959	PZUHNPLVPAJCJF-MMEWPQADSA-N	422.467	-0.241	30	20	HBED	
COc1ccc(CNC(=O)C(=O)N2CCN([C@H](C)C(=O)NC3CC3)CC2)cc1C#N	809504699	RBWXSRJFXZVTIU-CQSZACIVSA-N	413.478	-0.006	30	20	HBED	
N#CCCN(CCC#N)C(=O)COC(=O)C/N=C1/NS(=O)(=O)c2ccccc21	821702763	YWVNWXVPEQARFC-UHFFFAOYSA-N	403.420	-0.076	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN(CC(=O)N(C)C)CC(F)(F)F)c1=O	917448126	XFERZHRPUKEKFN-UHFFFAOYSA-N	405.377	-0.546	30	20	HBED	
CC(C)NC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1288245125	ZSXNRQZWEWVMRG-HUUCEWRRSA-N	400.487	-0.070	30	20	HBED	
O=C1NC(=O)C2(CCN(C(=O)CCC/N=C3/NS(=O)(=O)c4ccccc43)CC2)N1	1317751953	NJCXQCBYNYCTFH-UHFFFAOYSA-N	419.463	-0.294	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(CC[S@](C)=O)CC3)CC2)o1	1324297357	JHBSXOBDXZMCLS-NDEPHWFRSA-N	408.528	-0.501	30	20	HBED	
CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)NCCN/C(O)=C1\N=CC=CC1=O	1338910048	OHSSKTTXUCIZCB-UVTIVQHFSA-N	406.487	-0.245	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1778855181	PESNEMFIQJIHQD-ACJLOTCBSA-N	407.475	-0.050	30	20	HBED	
Cn1ncnc1C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1779063493	ZPJASPUUSXYCLY-HXUWFJFHSA-N	401.467	-0.043	30	20	HBED	
C[C@H](NC=O)C(=O)N1CC[C@]2(CN(C(=O)COc3ccccc3C#N)CCO2)C1	1781251942	JXRIKWGNBGSQSF-YWZLYKJASA-N	400.435	-0.099	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)COc3cccnn3)C[C@@H]21	1784481085	GGEKLNAPOXDUCZ-QAETUUGQSA-N	402.451	-0.127	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(C#N)CCC1	1801977754	VWPJBKXEGHRKAS-XQLPTFJDSA-N	412.512	-0.402	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@@H]1c1cc(NC(=O)C[C@@H]2NC(=O)NC2=O)n[nH]1	1815772168	JGXSMGYICZDXHY-WDEREUQCSA-N	402.367	-0.912	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C3=NN(C)C(=O)CC3)CCO2)C1	1832370118	CYSQIFLFFWJTJN-MGPUTAFESA-N	422.482	-0.358	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)CNC(=N)N)CC2)CC1	1834679170	VSFDOAFNCRVAQF-AWEZNQCLSA-N	409.535	-0.158	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NCCCCN2CCN(c3ncccn3)CC2)CCO1	410130088	JIJJRMFVDHNUSA-MRXNPFEDSA-N	409.516	-0.562	30	20	HBED	
CNC(=O)CN1CCC(NC(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	480302568	UNBGXCWQDFTRHJ-ZDUSSCGKSA-N	407.496	-0.448	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@@](C)(O)CN1CCOCC1	482500261	BAEJOWRMFLKJNR-RDTXWAMCSA-N	410.496	-0.576	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccccc2Cn2cncn2)CC1	491260828	WRGNVVQCMIWYTK-UHFFFAOYSA-N	411.466	-0.289	30	20	HBED	
CN(C)S(=O)(=O)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	543265045	XXIIQCJRCPEQMP-UHFFFAOYSA-N	400.482	-0.717	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CCCN(S(=O)(=O)C3CC3)CC2)nn1CCC#N	559054971	VRRDGXWMZSAQDB-UHFFFAOYSA-N	408.484	0.070	30	20	HBED	
Cn1cc([C@@H]2NC(=O)CC[C@H]2NC(=O)CNS(=O)(=O)c2cccc(C#N)c2)cn1	564524967	LMXGXLMGADBWLI-QAPCUYQASA-N	416.463	-0.294	30	20	HBED	
N#C[C@@H]1CN(C(=O)C(=O)NCCNC(=O)c2cnccn2)CCN1Cc1ccccc1	568542684	GTNWWJFGJSBERS-QGZVFWFLSA-N	421.461	-0.441	30	20	HBED	
CC1(C)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O	600812776	FUEFKRXXSYYKAH-UHFFFAOYSA-N	419.463	-0.278	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N(C)CC(=O)N1CCN(C)CC1	610833732	LLERCQRURHAWES-CQSZACIVSA-N	407.496	-0.543	30	20	HBED	
CS(=O)(=O)N1CCN(c2ccc(NC(=O)C(=O)N3CC[C@@](F)(C#N)C3)cn2)CC1	615633630	PVAYCIABAUAJAJ-QGZVFWFLSA-N	424.458	-0.434	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COC(=O)[C@@H](O)C2CC2)CC1	730881856	AYSAGRGABHMCDP-KRWDZBQOSA-N	407.448	-0.295	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)OCCN(C)S(=O)(=O)N(C)C)cc1	731142338	GBNDNTROFLSTCU-UHFFFAOYSA-N	403.482	-0.507	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)CNC(=O)CNC(=O)OC(C)(C)C)CC2)c1C#N	788260897	GFWBVSKHKPRMGE-UHFFFAOYSA-N	419.486	-0.110	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCc3ccccc3OC2)CC1	807697401	CYYYDJFJQUDVFQ-QGZVFWFLSA-N	400.479	-0.057	30	20	HBED	
N#CC1(C(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)CN3C(=O)C=CC3=O)C2)CC1	1782314449	RJMZDOVWSSHJDX-JLTOFOAXSA-N	400.435	-0.271	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(CCN(C(=O)CN(C)C(=O)C(=O)O)C2)C1)C(F)(F)F	1782753588	LSWPBJCTOAMSEC-HNNXBMFYSA-N	407.345	-0.522	30	20	HBED	
C#CC(=O)N1CC[C@]2(C1)CN(C(=O)CCOCCOCCOCCOC)CCO2	1783053022	SMDSSTUWHNGFOK-FQEVSTJZSA-N	412.483	-0.464	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(CCN(C(=O)CCn3cncn3)C2)C1	1784342868	TWDULYPXKGTOJM-LJQANCHMSA-N	403.487	-0.220	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3ccccc3=O)C[C@@H]21	1784479820	JXQVBLYXUDFZPS-OWSLCNJRSA-N	401.463	-0.134	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)[C@H]1SC(=N)NC1=O)C2	1793342676	LTBMGIYSWLBHCE-ZLCQRPCESA-N	422.507	-0.583	30	20	HBED	
CS(=O)(=O)CCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C/N=C/c1ccco1	1797839180	RFWFZLAISWWKRO-HZHYWOELSA-N	411.480	-0.277	30	20	HBED	
C=C(C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNCP(=O)(O)O)C2)C(F)(F)F	1800548766	VNLAZHZMADNKJD-PEGIJTEDSA-N	415.305	-0.581	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](CC(=O)OC)NC(=O)OC(C)(C)C	1800801384	BFLMNALIBXJVDF-UMPJEAMMSA-N	423.466	-0.334	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812881833	BFKWZBNYNFBLJV-VOBQZIQPSA-N	417.418	-0.209	30	20	HBED	
C#CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)C[C@@H](NC)C(=O)O)CC2)CC1	1833464848	XTLRRRLEQAXKKH-CRAIPNDOSA-N	422.526	-0.341	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ncc[nH]1)CCO2	1833711449	IDISJYJTQVRVSQ-LLHWWHOWSA-N	403.439	-0.662	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc(=O)oc3)CCO2)C1	1834591004	FDHIWYXBKSPRIT-YWZLYKJASA-N	404.419	-0.252	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCOCC3)CCO2)C1	1835397394	JXCTZJVSRLGATN-GOSISDBHSA-N	417.453	-0.014	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)CSC(=N)N)CCO2)C1	1835512216	JIYIWTRIYCSSFU-UGSOOPFHSA-N	414.528	-0.357	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](CC)NC)CCO2	1835901625	OSOSWKVWIJCPAF-KVWGNXHNSA-N	408.499	-0.701	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1	1838383412	IAYXQPBPNDAERH-AWEZNQCLSA-N	422.482	-0.219	30	20	HBED	
CCc1cc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)nn1C	1840042494	XMZAGUQHHUCCJK-LJQANCHMSA-N	404.423	-0.860	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CCNC(=O)C1)CCO2	1840229322	ZSUWVTXIMOQFDC-HNAYVOBHSA-N	411.524	-0.112	30	20	HBED	
N#Cc1ccc(CS(=O)(=O)CC(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1	49602960	JMLDOPWMMYHYMO-UHFFFAOYSA-N	404.492	-0.104	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)NC[C@H]1CCCN(CC#N)C1	433217544	FLIZTBKTANICII-UONOGXRCSA-N	407.496	-0.196	30	20	HBED	
COC(=O)Cn1cc(S(=O)(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)cn1	465505475	WGUOEWBAOIHLON-GFCCVEGCSA-N	405.440	-0.383	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)N1CCN(S(=O)(=O)N(C)[C@H](C)CC#N)CC1	509428442	DIOVWSPKXSPFDG-OKILXGFUSA-N	406.534	-0.438	30	20	HBED	
COc1ccc(C#N)cc1NC(=O)C(=O)N1CCCN(S(=O)(=O)N(C)C)CC1	571273812	UHICZFDRFXALJM-UHFFFAOYSA-N	409.468	-0.154	30	20	HBED	
CCC(CC)(NC(=O)C1CN(C(=O)C(=O)Nc2cc(C)nn2CCC#N)C1)C(N)=O	579748841	KAKUXCZAIIABNK-UHFFFAOYSA-N	417.470	-0.338	30	20	HBED	
N#C[C@@H]1CN(C(=O)C(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)CCO1	609282750	LFFVFRMSPFIZRZ-RHSMWYFYSA-N	414.418	-0.610	30	20	HBED	
CCCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2CC)c(=O)n1CC(N)=O	611078577	KRYBTPYIBQTWPE-UHFFFAOYSA-N	402.480	-0.969	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)C[C@](O)(c2nccn2C)C(F)(F)F)CC1	728530580	KSYVSNXNTRGKAK-INIZCTEOSA-N	401.389	-0.546	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CCc2c(C)nc3[nH]n(C)c(=O)c3c2C)CC1	729533691	QGRUSDSWQUECSD-UHFFFAOYSA-N	412.494	-0.295	30	20	HBED	
CC[C@H](C)NC(=O)CN1CCN(C(=O)NCCN/C(O)=C2\N=CC=CC2=O)CC1	732467554	ZJNHVBLBECSUSV-YWMAMYRUSA-N	406.487	-0.245	30	20	HBED	
C#CCNC(=O)[C@@H](C)OC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	741007410	IODVGZHXMVHRKE-MRXNPFEDSA-N	407.492	-0.018	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccc(OC(=O)NC)c2)CC1	815536945	KHSAPUVUELUBBE-UHFFFAOYSA-N	403.439	-0.210	30	20	HBED	
N#Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(=O)CCN1CCCS1(=O)=O	816128234	AYZQVWXDGIQJSF-UHFFFAOYSA-N	402.410	-0.303	30	20	HBED	
C#CCN1CCC(C(=O)N2[C@H]3CC[C@@H]2C[C@H]3NC(=O)[C@H]2CC[C@@H](C(N)=O)O2)CC1	1006247536	BDMLWPYNXQQSCW-DFBDCSAJSA-N	402.495	-0.387	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)NC(=O)[C@H]2CC(=O)N(c3ccc(C#N)cc3)C2)CC1	1327738730	FRHLCIUNDBHPPS-HNNXBMFYSA-N	419.463	-0.564	30	20	HBED	
C[C@@H](C(=O)N1CC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2)n1cnnn1	1784594811	KEQZUICTORDQIY-KSSFIOAISA-N	404.475	-0.654	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCNC(=S)NC	1797754986	VXXLDQZGMVMYRH-FQLMCAECSA-N	412.556	-0.367	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCCC2(CCN(C(=O)CN(CCO)CCO)CC2)C1	1806008429	WFJJHLZUSLMVLE-GOSISDBHSA-N	409.527	-0.458	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@@H](CNC(=O)CN(CCO)CCO)[C@@H]1c1cccnc1	1812716316	LWVPWPWWXFWDJF-ZVZYQTTQSA-N	410.540	-0.308	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@H]1CCc2nc(NC(=O)C3=NNC(=O)C3)sc2C1	1819661537	ZMHWTEBWLVVHDH-OMMCCPJFSA-N	416.463	-0.211	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cn(C)nc3OC)C2)C1	1831391815	WOBYSNNUXNEMMN-FOIQADDNSA-N	420.466	-0.463	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)CS(C)(=O)=O)CCO2	1831465849	OEHFNKXTFDVRSP-WWGRRREGSA-N	408.542	-0.558	30	20	HBED	
CN1CCN(CC(=O)N2CCC([C@H]3CCCCN3C(=O)C#CC(=O)O)CC2)CC1	1831671802	YDDMEZJOYVUKSE-GOSISDBHSA-N	404.511	-0.059	30	20	HBED	
C[C@@H](S)C(=O)N1CCC(N2CCC(NC(=O)CN3CC(=O)NC3=O)CC2)CC1	1833712523	CGGGRCXMYFJGMG-GFCCVEGCSA-N	411.528	-0.572	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc(O)nn3)CCO2)C1	1833828213	SXMFKMCCJDDQBU-KUHUBIRLSA-N	406.439	-0.157	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(O)n[nH]1)CCO2	1835849001	GXTCQOFEBIDNSR-ZRHASKPBSA-N	419.438	-0.956	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCNC(=O)C3)C2)C1	1837402082	CSAAFIRYPUXMNW-QYWGDWMGSA-N	423.510	-0.458	30	20	HBED	
CN(C)c1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cn1	1838198822	RJMAPZBAGNADMV-FQEVSTJZSA-N	416.434	-0.694	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C#N)ccc3F)CCO2)C1	1839422014	YFMUMVZWFAAHFN-XOBRGWDASA-N	418.425	-0.098	30	20	HBED	
COc1nccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1F	1840041989	UAYMTGGAWBJLMM-IBGZPJMESA-N	421.381	-0.613	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CCN3CCN(C)CC3)C2)C1	1840159764	MSKYCKVDOIZGCG-APWZRJJASA-N	414.572	-0.601	30	20	HBED	
C=C(C(=O)N1CCOC[C@]2(CN(C(=O)CNC(=O)OC)CCO2)C1)C(F)(F)F	1840322150	YZSQHLXFGICPKA-HNNXBMFYSA-N	409.361	-0.083	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCCC[C@@H]3CNS(C)(=O)=O)CC2)o1	29721129	LDOYFLFLUFSAJX-OAHLLOKOSA-N	424.527	-0.093	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(C(=O)COc3ccccc3C#N)CC2)CC1	106028892	ONYQGATXBROIQA-UHFFFAOYSA-N	407.496	-0.427	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2C[C@@H](C(N)=O)O[C@H](C)C2)cc1	471001683	RGCTWWHCSHJHLS-DOMZBBRYSA-N	424.479	-0.467	30	20	HBED	
Cn1nccc1C=c1sc(=C(C#N)C(=O)[C@@H]2CCOC2)n(C[C@@H]2CCCO2)c1=O	489007585	HESHJWFVCCEODP-HIFRSBDPSA-N	414.487	-0.069	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCCOc2ccc(S(C)(=O)=O)cc2)C1=O	520682568	BKGJYZFTTCJUIB-UHFFFAOYSA-N	409.420	-0.438	30	20	HBED	
C[C@H](O)C(=O)N1CCN(CC(=O)N2CCN([C@H](C#N)c3cccs3)CC2)CC1	539493234	JWYMKEYIMQDWQV-JKSUJKDBSA-N	405.524	-0.018	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2cnn(-c3ccccc3)c2)CC1	550177744	KTUHITWMHVWDLB-UHFFFAOYSA-N	410.478	-0.065	30	20	HBED	
N#Cc1ccc(N2CCC[C@H](NC(=O)C(=O)N3CC[C@H](S(N)(=O)=O)C3)C2)c(F)c1	561786759	XLBRMWBALWHJJW-KBPBESRZSA-N	423.470	-0.328	30	20	HBED	
Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)NCCn2cnc(C#N)n2)cc1C	588020885	DULKWORYWBBDBJ-HOCLYGCPSA-N	418.479	-0.293	30	20	HBED	
CN1C(=O)c2ccc(S(=O)(=O)NCCN/C(O)=C3/N=CC=CC3=O)cc2C1=O	731851279	OZUNOQAGEKFGBS-PFONDFGASA-N	404.404	-0.283	30	20	HBED	
N#Cc1ccc(CC(=O)OCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1	750245884	MUMDMXGUKVUJCC-QGZVFWFLSA-N	405.476	-0.025	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2ccc3c(c2)CCO3)c1=O	758050151	OFKITCVBFBQXTB-UHFFFAOYSA-N	409.467	-0.256	30	20	HBED	
N#CC1(CS(=O)(=O)NC(=O)[C@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)CCCC1	779321921	VLZJWORSUMSMEC-QWHCGFSZSA-N	417.509	-0.448	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)CNS(=O)(=O)c1ccc(OC)c(OC)c1	810996300	KPJGYVPQDPNZRN-UHFFFAOYSA-N	406.482	-0.301	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2c(I)cnn2C)CC1	814110491	RFGHWSBSCJBAOV-UHFFFAOYSA-N	415.235	-0.468	30	20	HBED	
C=C[C@H](O)C(=O)OCC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	814550576	NBNGGZRLGOAGLI-AWEZNQCLSA-N	413.408	-0.482	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)C(=O)NC(C)C)CC2)cc1	914831216	FQHWWEJFCZERQT-UHFFFAOYSA-N	420.491	-0.593	30	20	HBED	
N#Cc1ccc(-c2nnc(CN3CCN([C@@H]4CS(=O)(=O)C[C@@H]4O)CC3)o2)cc1	1319637296	PRLMPTCVGPTZEX-CVEARBPZSA-N	403.464	-0.116	30	20	HBED	
N#Cc1cn(CC(=O)N2CCN(CC(=O)Nc3ccccc3F)CC2)c(=O)nc1O	1610949761	RBBVWEYJWNWSPH-UHFFFAOYSA-N	414.397	-0.257	30	20	HBED	
CS(=O)(=O)C1(Cn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)CCC1	1730992157	RSHJYKWDSAFEPN-QWHCGFSZSA-N	408.484	-0.075	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)[C@@H]3CC[C@@H]4CCC(=O)N4C3)C2)C1	1781059239	JLANFHUDOKMYLL-STXHMFSFSA-N	403.435	-0.695	30	20	HBED	
N#CC1(C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)CN2CC(=O)NC2=O)C3)CCC1	1783123418	DISWUPIHPJSBID-JLTOFOAXSA-N	417.466	-0.254	30	20	HBED	
CN[C@H](CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(C#N)c[nH]3)[C@H]2C1)C(=O)O	1789344182	WREMIVKJUUWQNV-UGQVUOCMSA-N	403.439	-0.458	30	20	HBED	
C=CCOCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1C(=O)C=CC1=O)C2	1793352757	KFOGYIPCJCAJBF-YVWYUNDQSA-N	405.451	-0.516	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)NC(=O)NCC)C2	1797713545	RTEKZLSLAWFEOK-RBZJEDDUSA-N	410.515	-0.143	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCSCC3)CCO2)C1	1829717246	SEBAFKBJQBBHSD-PBHICJAKSA-N	403.570	-0.190	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)n(C)n3)C2)C1	1831386165	ASXOEBVJBUCOTF-AUUYWEPGSA-N	406.439	-0.766	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@](C)(O)C(F)(F)F)CCO2	1832149660	BMXAVNIORTYUPR-KBRIMQKVSA-N	422.400	-0.206	30	20	HBED	
N#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cccnc3C(N)=O)C2)C1	1835354969	MJXIJWDXPKVTQW-LJQANCHMSA-N	401.423	-0.446	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)/C(C)=C/OC)CCO2	1837256557	WIPLMCLFOKLQPS-MYNHATFOSA-N	407.467	-0.149	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCCC12CN(C(=O)CN1CCS(=O)(=O)CC1)C2	1844235518	IRGDBNYNKHVJAP-HNNXBMFYSA-N	413.540	-0.507	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CCCC34CN(C(=O)[C@H](O)N3CCOCC3)C4)c2c1	1845582062	LAJLTDNVGRRDTJ-IBGZPJMESA-N	424.461	-0.098	30	20	HBED	
COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2CC[C@H]1N2C(=O)C(=O)Nc1nn(C(C)C)cc1C#N	442335756	OYYWWKJKPRVYDC-MQYQWHSLSA-N	417.422	0.226	30	20	HBED	
COC(=O)[C@@H]1CNC(=O)CN1CC(=O)N1CCN([C@@H](C#N)c2ccc(F)cc2)CC1	447911423	DYMTYVYZKIAUAS-IRXDYDNUSA-N	417.441	-0.492	30	20	HBED	
CC1(C)C(=O)NC(=O)N1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	468208117	DVHVTNPLHBXLEO-UHFFFAOYSA-N	419.463	-0.278	30	20	HBED	
N#CCCn1ccc(NC(=O)C(=O)N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)n1	504756404	NHUGBBCBFVHCNP-AWEZNQCLSA-N	424.483	-0.612	30	20	HBED	
Cn1c(=O)n(C)c2cc(S(=O)(=O)NCC(=O)NCC#N)c(Br)cc21	511033753	QSNQKMCMXKVJCE-UHFFFAOYSA-N	416.257	-0.442	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3cncc(C#N)c3=O)CC2)cc1	558462018	HRNOWFNMXJCPKE-UHFFFAOYSA-N	417.447	-0.343	30	20	HBED	
CN(C)CCN(CCN(C)C)C(=O)C(=O)NC1CCN(c2ccc(C#N)cn2)CC1	587654080	MHCYBILMPHGNOB-UHFFFAOYSA-N	415.542	-0.010	30	20	HBED	
CC(C)NS(=O)(=O)NCCNC(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N	759149903	RCURECPNEBJUPJ-CHWSQXEVSA-N	418.520	-0.123	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)C(=O)Nc1cc(S(=O)(=O)NC)ccc1C	783347846	SIBGRESQNZCLGN-UHFFFAOYSA-N	403.482	-0.441	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1	783544730	BMRFAYNZVPYVNC-UHFFFAOYSA-N	417.509	-0.018	30	20	HBED	
C#CCOc1ccccc1CNC(=O)N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1	786120771	SDWJPOXMGYQTIG-UHFFFAOYSA-N	412.450	-0.130	30	20	HBED	
C=CCNC(=O)NC(=O)[C@@H](C)OC(=O)[C@](C)(O)CN1C(=O)NC2(CCCC2)C1=O	789109877	GFNNOYJMCXFSLG-PIGZYNQJSA-N	410.427	-0.455	30	20	HBED	
C[C@H](NS(=O)(=O)c1cnn(C)c1)C(=O)N1CCN(c2ccc(C#N)nc2)CC1	801285941	GDTMXFKIPVTAOL-ZDUSSCGKSA-N	403.468	-0.298	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2ccnn2CCCOC)c(=O)n1CCOC	802722693	YFXLBUOBRHNJLO-UHFFFAOYSA-N	405.480	-0.962	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)NC1CN(c2ccc(C(=O)OCC)cn2)C1)[C@@H]1CCCO1	809301037	BHJOBTSDSUUXSH-CVEARBPZSA-N	400.435	-0.140	30	20	HBED	
CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3cnn(C)c3)c(=O)n2CC)CC1	839292429	HILPEZXWIZWIGG-UHFFFAOYSA-N	400.508	-0.670	30	20	HBED	
C[C@H](OC(=O)CNS(=O)(=O)c1ccccc1C#N)C(=O)N1CCC[C@@H](C(N)=O)C1	913173749	OARHUCSPWVXZNZ-GXTWGEPZSA-N	422.463	-0.508	30	20	HBED	
CC(C)OCCCNC(=O)[C@@H](C#N)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	916873244	ULZXRBLCYZSVDQ-LBPRGKRZSA-N	404.427	-0.926	30	20	HBED	
CS(=O)(=O)CCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1620162469	PQONSGWHBGZYBF-HUUCEWRRSA-N	421.527	-0.160	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@H](CC)NC(N)=O)CCO2	1781268500	QTYKFDBQZWDNTD-LIRRHRJNSA-N	410.471	-0.227	30	20	HBED	
O=C1CC[C@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C/N=C/c4ccco4)C[C@@H]32)N1	1786676979	TWTNTUVJEVNOCU-RYWIAXKTSA-N	402.451	-0.043	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)NC(=O)CC	1793244034	WECGDWZHTNMQQB-YAXNIQRTSA-N	406.483	-0.651	30	20	HBED	
Cn1nncc1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@H]1CCCCO1	1797808411	DOEHXWOVZICKPY-BWVLARQQSA-N	406.443	-0.453	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C#N)c[nH]1	1798692699	YDDMLDUQNRLOEK-LMWOUKEDSA-N	405.411	-0.846	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2)[S@](=O)c1ccccc1	1800216346	OUJJNBXCDIAYDE-DGYHWVTGSA-N	418.471	-0.140	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CC3(F)F)C2)C1	1829770245	GKCAODQPTDTOQY-VHQYZPEUSA-N	413.421	-0.044	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CSCC(=O)O)C2)C1	1831434099	QXLHBWFDDUJJSX-KBXCAEBGSA-N	416.496	-0.148	30	20	HBED	
N#CCC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc4c(n3)OCCO4)C2)C1	1834757879	ALFYUASGADANLC-LJQANCHMSA-N	402.407	-0.164	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)Cn3ccccc3=O)CC2)CC1	1834824476	CBTFSPFXKRZOCG-UHFFFAOYSA-N	414.462	-0.492	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](CC)NC)C2)C1	1839174530	HTSBSLLKCUXCMD-OXQOHEQNSA-N	411.499	-0.050	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCc4nc[nH]c4C3)C2)C1	1840044238	RPJBDQDZEDUGLC-VBKZILBWSA-N	416.434	-0.941	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)CNC(N)=O)CCO3)C2)cc1	1840920334	KZMMRRKKYCJPJC-LJQANCHMSA-N	401.423	-0.703	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)N1CCN2C(=O)NC(=O)[C@@H]2C1	442021632	IPTXNHUIJRIUOH-ZDUSSCGKSA-N	401.379	-0.715	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@@H]2CC[C@@H](C(N)=O)O2)cc1	470990707	BMTCLNFPSYWSQL-ZFWWWQNUSA-N	424.479	-0.419	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCCN1CCC[C@@H]1C(N)=O	481758450	VEPWBOJMOGESBJ-CZUORRHYSA-N	407.496	-0.319	30	20	HBED	
C[C@H](CC#N)N(C)S(=O)(=O)N(CCCN1CCOCC1)[C@H]1CCS(=O)(=O)C1	509409637	GLFLTJWKPHIHDI-CVEARBPZSA-N	422.573	-0.323	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@@H]1CCN(S(C)(=O)=O)C1	510490732	JHGDYUDPXXLLIN-JSGCOSHPSA-N	414.509	-0.377	30	20	HBED	
N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CCN(C(=O)CO)CC2)CC1	538377792	ZOWLEBCJZKFBQV-GOSISDBHSA-N	403.458	-0.329	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2cccc(C(=O)N(C)C)c2)CC1	568088472	DGFCYXNTUQXYIL-UHFFFAOYSA-N	415.494	-0.549	30	20	HBED	
CS(=O)(=O)N[C@H]1CCN(C(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)C1	571930861	IABZKOHDXWDRFP-NSHDSACASA-N	403.424	-0.772	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@@H](C)C(=O)N2CCC[C@@H](C(=O)OCC)C2)C1=O	726043915	VTYYRKNXSQCOCU-QWHCGFSZSA-N	423.422	-0.303	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@H]2Nc3ccccc3S(=O)(=O)N2)CC1	749986930	MGPWXASOBKNLPO-KRWDZBQOSA-N	405.480	-1.000	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)C1=CC=CN2CCS(=O)(=O)N=C12	757438853	QZPAJXPSYZRRPR-CYBMUJFWSA-N	413.463	-0.117	30	20	HBED	
C#CCN(C)CCCNC(=O)C(=O)Nc1cnn(CC(=O)N2C[C@H](C)O[C@@H](C)C2)c1	815860034	VEIMKMBQAPLGIK-HOTGVXAUSA-N	418.498	-0.471	30	20	HBED	
N#CC1(CNC(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)CCOCC1	1159207705	YLWAXHBECXQEEA-UHFFFAOYSA-N	406.464	-0.143	30	20	HBED	
CS(=O)(=O)CCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1620162470	PQONSGWHBGZYBF-LSDHHAIUSA-N	421.527	-0.160	30	20	HBED	
CCN1CC[C@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCO[C@@H](C#N)C2)C1	1728563490	DLNHAJYJXHEKHS-KKUMJFAQSA-N	411.532	-0.041	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N1CCO[C@@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1	1779137339	VFYRVFZFXDMCAJ-JCBCYHQMSA-N	405.455	-0.025	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ncn(C)n3)C[C@@H]21	1783530067	CSSUUKOGIOSFOF-VMPYYGSESA-N	402.455	-0.733	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3C(=O)CNC3=O)[C@H]2C1	1784950471	OUABMBYZVHYWJX-QCQGSNGOSA-N	412.512	-0.528	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CC[C@@H](N)C(N)=O)C[C@@H]32)c1	1789344149	RSURUFHAALAZJY-AYDFFVQHSA-N	402.455	-0.928	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CN1C(=O)CNC1=O)C2	1796042587	BRHJVXLXELWGLB-BTTYYORXSA-N	404.471	-0.542	30	20	HBED	
C=CC[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(=O)n2[nH]nnc2n1	1796108820	GKJKTHBLUKAYHM-MCYUEQNJSA-N	401.427	-0.772	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ncn(-c3ccccc3)n1)C2	1800778364	PCUCTKJMKXZLQH-ZSBFGKGUSA-N	409.402	-0.442	30	20	HBED	
COC(=O)[C@H]1CCC[C@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)C1	1800967771	QWUJIJMILUIIQB-IBTNMTNLSA-N	406.435	-0.357	30	20	HBED	
O=C1C[C@@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C/N=C/c2ccco2)C3)CCN1	1801066909	HKLDQDHDOMJZAW-ZPCIEXNKSA-N	402.451	-0.186	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(=O)c1cccn1C	1801441575	VTYOWCXXVLWFST-GZHYHUHOSA-N	414.462	-0.344	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@]2(COCCN(C(=O)c3n[nH]cc3[N+](=O)[O-])C2)C1	1831216683	YYIXSDUQSBFSKX-GOSISDBHSA-N	403.395	-0.199	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccc(C)n3)C2)C1	1831387339	OYMPHMYULPIXLU-PXNSSMCTSA-N	404.467	-0.314	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc(C)nc3)C2)C1	1831392013	YZVFFCHUZGMKMS-YWZLYKJASA-N	402.451	-0.107	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)CCN3CCOCC3)CC2)CC1	1834637930	KJWAOKNBTCOINH-UHFFFAOYSA-N	420.510	-0.632	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)c4cc(C(=O)O)ncn4)C3)C2)CC1	1835341187	SDCDLNCSEMYINE-IBGZPJMESA-N	415.406	-0.451	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CSC(=N)N)CCO2)C1	1835504745	PBOHYCYPNMNWEK-CXAGYDPISA-N	400.501	-0.339	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CSC(=N)N)CCO2)C1	1835514016	VJBLTMAVGWTYDL-SUMWQHHRSA-N	415.516	-0.130	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2CCOC[C@]3(CN(C(=O)CNC(=N)N)CCO3)C2)c1	1835575562	QIMAPDODAGUWJP-FQEVSTJZSA-N	414.466	-0.580	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](CCN)NC(=O)OC(C)(C)C)CCO2	1835642473	OGPXBUSVELHBLJ-FOIQADDNSA-N	424.498	-0.682	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccncn3)C2)C1	1835677053	HJNAWZWDMSVTPI-FQEVSTJZSA-N	416.482	-0.172	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)NC(=O)C=C)CCO2)C1	1837692956	BXHGLMNQJRQUAD-YRNRMSPPSA-N	407.467	-0.828	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cccc(S(C)(=O)=O)c3)C2)C1	1839805082	BSRCSDCQCHKPFP-LJQANCHMSA-N	406.460	-0.207	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc4ccccc4n3)C2)C1	1840042875	SPFMYRMJASTUNG-NRFANRHFSA-N	424.413	-0.212	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@@]2(C1)CN(C(=O)CN1CCCCC1=O)CCO2	1840103742	PSRGHWIZUKWSRI-OAQYLSRUSA-N	403.479	-0.131	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CCOC1)CCO2	1840536109	KHNXQMCYEZOVHF-ODSDJFLOSA-N	408.499	-0.049	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)CN4CCOCC4)C3)C2)CCC1	1840812625	BJEFJTGOEGHFJF-FQEVSTJZSA-N	406.483	-0.531	30	20	HBED	
O=C(Cn1ccncc1=O)N1CC2(CCCN2C(=O)/C=N/O[C@H]2CCCCO2)C1	1844302089	AEZXBIXEZRYUCE-NIQDBXHUSA-N	403.439	-0.024	30	20	HBED	
CCn1cc(C#N)c(=O)n(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)c1=O	10854488	HUXMOSKUUZKCBB-HNNXBMFYSA-N	408.480	-0.140	30	20	HBED	
CC(=O)N1CCN(c2ccccc2CNS(=O)(=O)N2CCO[C@@H](C#N)C2)CC1	410111105	XVUXHCGBHOWRKE-KRWDZBQOSA-N	407.496	-0.086	30	20	HBED	
CCCn1c(N)c(C(=O)CN2CCN(c3nccnc3C#N)C[C@@H]2C)c(O)nc1=O	464860036	YYSWVFNLGWFCRF-LBPRGKRZSA-N	412.454	-0.004	30	20	HBED	
CN(CC(N)=O)C[C@@H]1CN(C(=O)[C@@H]2CCC(=O)N2Cc2cccc(C#N)c2)CCO1	476683103	CLAKDWJFTBNJSK-MSOLQXFVSA-N	413.478	-0.306	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1	481144353	OPLIOVYTEREWEN-TZMCWYRMSA-N	414.509	-0.235	30	20	HBED	
C[C@@H](CNC(=O)C(=O)N[C@H]1CCCN(c2ccc(C#N)cc2F)C1)S(N)(=O)=O	543815146	YVXGVHHAPGMGSL-AAEUAGOBSA-N	411.459	-0.424	30	20	HBED	
Cc1nc(S(=O)(=O)NCC(=O)N2CC[C@H](Oc3ccc(C#N)cn3)C2)cn1C	557474238	IYSOEMRYFZEOBD-AWEZNQCLSA-N	404.452	-0.047	30	20	HBED	
CCC(CC)(NC(=O)C1CN(CCS(=O)(=O)c2ccc(C#N)cn2)C1)C(N)=O	578169795	FLLITXPPRGVOGI-UHFFFAOYSA-N	407.496	-0.181	30	20	HBED	
CNC(=O)N[C@H]1CCN(C(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	583314160	IBKAZABFXDCAKU-HOTGVXAUSA-N	412.450	-0.695	30	20	HBED	
CCn1cc(C=c2sc(=C(C#N)C(=O)C(C)C)n(CC(=O)N(C)C)c2=O)cn1	732563012	POBNSYHOWYHIJX-UHFFFAOYSA-N	401.492	-0.057	30	20	HBED	
C#CCN1CCN(C(=O)CN2CCN(CC(=O)N3CCc4ccccc43)CC2)CC1	748813248	LCNXMQYEBUHQEI-UHFFFAOYSA-N	409.534	-0.029	30	20	HBED	
C#CCN1CCN(C(=O)CN2C(=O)N[C@@]3(CCN(C(=O)OC(C)(C)C)C3)C2=O)CC1	771155688	SWGPCXDFHBODOA-HXUWFJFHSA-N	419.482	-0.305	30	20	HBED	
CN(C)C(=O)CCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1	1297975133	ZEPBYHFHGVLRQN-KBPBESRZSA-N	410.500	-0.223	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(S(=O)(=O)CC(C)(C)CC#N)CC2)CC1	1666377334	KENTVWLPRMTHPE-UHFFFAOYSA-N	407.562	-0.634	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CC[C@@]3(CN(C(=O)CC[C@@H](N)C(N)=O)CCO3)C2)c1	1781961595	IZJKEMODWYHDFT-OXQOHEQNSA-N	417.441	-0.266	30	20	HBED	
C[C@H](C(=O)N1CC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2)n1cnnn1	1784594809	KEQZUICTORDQIY-KDOFPFPSSA-N	404.475	-0.654	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)N(C)C(C)=O)[C@H]2C1	1787514680	MDCWDQIJGIUPQK-XHJMIPECSA-N	420.510	-0.309	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COc1cccnc1)C2	1792484726	ZDFKGGIGYKYMRX-PFIYSYJPSA-N	414.462	-0.092	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)CS(C)(=O)=O	1793370508	NPMAMNDUCUBROO-RBZJEDDUSA-N	416.540	-0.170	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCC#N)C2	1796298885	LMYXAZZKWCAJKF-FQLMCAECSA-N	410.471	-0.235	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCC(=O)N1)C2	1797781547	OURNLRVFJXIWFS-RCJHGTSTSA-N	403.479	-0.447	30	20	HBED	
CCNC(=S)NCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)ON=C(C)C	1799397943	YCHFNDQQDDIYAC-HGTKMLMNSA-N	413.544	-0.139	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(C#N)CCC1	1801984028	CXQSQPMHFWKDDL-YVSFHVDLSA-N	421.450	-0.235	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCCOC3)C2)C1	1829773260	FPKCZPDSMJEZJT-LRJKKDHCSA-N	421.494	-0.272	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CCC(=O)NC3)CCO2)C1	1829957109	ZLJBEHVJEMPNTG-QINHECLXSA-N	424.498	-0.230	30	20	HBED	
N#Cc1cccc(CCC(=O)N2CCOC[C@]3(C2)CN(C(=O)C(O)O)CCO3)c1	1830385216	HQXHSUNBZKSRJG-FQEVSTJZSA-N	403.435	-0.742	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1)N1CCN(C)CC1	1831218362	PHNYURSGJQTIJX-AVRDEDQJSA-N	418.538	-0.508	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3nccnc3C)C2)C1	1831397420	XUYNXGCOPJJQAB-OXQOHEQNSA-N	402.451	-0.107	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)C3=NN(C)C(=O)CC3)C2)C1	1832447038	PFDAZSXICKXCIU-LJQANCHMSA-N	424.523	-0.030	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnc(N(C)C)o3)CCO2)C1	1833896118	NYNYFURDTOSNEV-QRWLVFNGSA-N	420.466	-0.151	30	20	HBED	
Cn1cnc(C(=O)N2CCO[C@@]3(COCCN(C(=O)/C=N/N4CCCCC4)C3)C2)c1	1834445321	BZQFULIMSGYQBG-PDEZOQIOSA-N	418.498	-0.038	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCO[C@]2(COCCN(C(=O)Cn3ccnn3)C2)C1	1835098476	LMXGRLGQAUMSBT-OAQYLSRUSA-N	409.446	-0.214	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cnccc1Cl)CCO2	1837780347	CSCCITCUZZARLV-SFHVURJKSA-N	407.810	-0.107	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@@]2(C1)CN(C(=O)CCc1ccc(O)nn1)CCO2	1839649563	XNAYMDLHQJIPLE-OAQYLSRUSA-N	414.462	-0.015	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)N2CC3(CCCN3C(=O)C#CC3CC3)C2)n(C)c1=O	1841540308	PULCKIDOZAAAQH-UHFFFAOYSA-N	424.461	-0.950	30	20	HBED	
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	51768334	VIZMIVYRHMMKFW-FUHWJXTLSA-N	414.576	-0.461	30	20	HBED	
N#CCN1CCC[C@@H](CNC(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)C1	461473004	PSHNEOGAWNZIJD-HNNXBMFYSA-N	419.507	-0.228	30	20	HBED	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C#N)cc1OC	463667625	HAUPDRNLTPWTRF-CYBMUJFWSA-N	415.493	-0.119	30	20	HBED	
CNC(=O)[C@H](C)CN(C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	478037088	XVSOBQSJIGAOBF-OAHLLOKOSA-N	421.523	-0.295	30	20	HBED	
N#Cc1ccc(O[C@@H]2CCN(C(=O)[C@H]3CC(=O)N([C@H]4CCS(=O)(=O)C4)C3)C2)nc1	561100624	KNKRGOBLHFIAFE-HRCADAONSA-N	418.475	-0.031	30	20	HBED	
CN(C)S(=O)(=O)CCNC(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2F)n1	568454828	HAHYRGKUKREJSR-UHFFFAOYSA-N	408.415	-0.171	30	20	HBED	
C=CCOC[C@H]1NC(=O)N(C2CCN(S(=O)(=O)N3CCOCC3)CC2)C1=O	576967688	YULVOJJQHNOQMJ-CQSZACIVSA-N	402.473	-0.849	30	20	HBED	
CCOC(=O)CN(CC(N)=O)C(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21	742590285	RNEUUYZKPALSNB-NSHDSACASA-N	410.452	-0.619	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCS(=O)(=NS(C)(=O)=O)CC2)CC1	821286928	BLBOUAFLENTQOB-HNNXBMFYSA-N	419.573	-0.578	30	20	HBED	
N#C[C@]1(F)CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC2(C(N)=O)CCOCC2)C1	1505316922	YYHAHJFBKPZNCP-KPZWWZAWSA-N	405.434	-0.047	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)CC[S@](=O)CC)C2)C1	1778812997	FBFZLDFQZRSACH-IYNQKXRYSA-N	411.524	-0.167	30	20	HBED	
O=C1CC[C@H](C(=O)N2CCO[C@]3(CCN(C(=O)/C=N/N4CCCCC4)C3)C2)CN1	1779014496	VMBFKEANQQDQOL-DJNUWJAUSA-N	405.499	-0.186	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CCO[C@]2(CCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1780247500	OQTVIEIPEYBLBR-VEAGQJPWSA-N	419.438	-0.258	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H](CC)NC(N)=O)CCO2	1781268498	QTYKFDBQZWDNTD-KUHUBIRLSA-N	410.471	-0.227	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CCC(=O)N3C)C[C@@H]21	1783531438	QGCALYFAWFCKNL-FWWYNNPBSA-N	418.494	-0.555	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](C)S)C2)C1	1783892187	AHGNVFIMHBNLQN-VEVIJQCQSA-N	407.496	-0.257	30	20	HBED	
CC(=O)N[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21	1790866773	NLNTXNBKLQVOQU-ZINNZCSHSA-N	407.515	-0.038	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=C/C(=O)OCC	1795086190	VVKUVVVMBXOIDZ-YIHFULOBSA-N	405.451	-0.446	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CC[C@@H]2CCC(=O)N2C1	1799154457	YBQHUTMRNJIUSW-ULPMNANESA-N	403.435	-0.935	30	20	HBED	
COC(=O)[C@@H]1CC=CC[C@H]1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800780988	BRWFXCZVASAWJQ-KQVLKZGSSA-N	404.419	-0.581	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1CCN(C(=O)[C@@H](N)CN)[C@H]1c1cccnc1	1808439420	PCLIAFVLUAMXLL-BQFCYCMXSA-N	403.483	-0.117	30	20	HBED	
O=C(O)C#CC(=O)N1CCC([C@H]2CCCCN2C(=O)[C@@H](O)N2CCOCC2)CC1	1828974450	SJSBJWHXLPRJCY-VQIMIIECSA-N	407.467	-0.655	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@@]2(COCCN(C(=O)CSc3nc[nH]n3)C2)C1	1831224303	JTGXIHNRFURDMI-SFHVURJKSA-N	405.480	-0.233	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(=O)cco3)C2)C1	1831391959	YKWPEKBMEZRCJY-FOIQADDNSA-N	404.419	-0.252	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@H]2CCC(=O)N2)CCO3)cc1	1835308114	WIYKQHDNHJQCTA-DYESRHJHSA-N	412.446	-0.093	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)Cn4ccccc4=O)C3)C2)CC1	1835342620	YTJOMEGSNDNQTH-HXUWFJFHSA-N	400.435	-0.392	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cnc3[nH]ncc3c1)CCO2	1836814981	FPEZFSWFAGAPCY-IBGZPJMESA-N	413.390	-0.884	30	20	HBED	
COC(=O)NCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc(C#N)cc1)CCO2	1838952602	BLLSHSBKFYSHKZ-HXUWFJFHSA-N	416.434	-0.016	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H]3CNC(=O)C3)CCO2)C1	1839871461	IYKVWTGVSLMDRZ-DYVFJYSZSA-N	401.410	-0.210	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C(=O)OC)CC1)CCO2	1839895854	YQBNZMBOIVUWDR-BEFAXECRSA-N	408.451	-0.566	30	20	HBED	
Cc1ccc(O)c(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840043425	XLBBYQCUYSCYFQ-HXUWFJFHSA-N	402.403	-0.141	30	20	HBED	
O=C(CN1C(=O)CNC1=O)N1CC2(CCCN2C(=O)/C=N/O[C@@H]2CCCCO2)C1	1844299292	MYDDIWVUNUDZSY-UGNSCYDZSA-N	407.427	-0.729	30	20	HBED	
CS(=O)(=O)N1CCN(CC(=O)N2CCN(c3cccc(F)c3C#N)CC2)CC1	51151101	RYRISEXGHJJPRB-UHFFFAOYSA-N	409.487	-0.077	30	20	HBED	
N#C[C@@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CCO1	436136797	YCLRMRDBDRDJCZ-OAHLLOKOSA-N	423.451	-0.348	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(C(=O)CN(C)C)CC1	480323783	FRRHEPWALQTYOY-AWEZNQCLSA-N	407.496	-0.543	30	20	HBED	
CNC(=O)CCCN(C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	510785697	XQEAFRFLUGKZQO-UHFFFAOYSA-N	421.523	-0.151	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1-c1ccc(OC)nc1	524275494	GOLADXVNGBZJAG-UHFFFAOYSA-N	422.470	-0.159	30	20	HBED	
CCOCCCn1c(=C(C#N)C(=O)NC)sc(=Cc2cccc(OC)n2)c1=O	570104045	QGSWOKZPQSQCOX-UHFFFAOYSA-N	402.476	-0.011	30	20	HBED	
COCCn1cc(CNC(=O)C(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)cn1	580479023	IWQKTZDLSSPQJS-UHFFFAOYSA-N	414.470	-0.592	30	20	HBED	
COCCN(C(=O)Cn1cc(C(=O)OC)cc(C#N)c1=O)[C@@H]1CCS(=O)(=O)C1	602253472	SDAYRTSLKUCJGE-CQSZACIVSA-N	411.436	-0.831	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(C(=O)CNC(=O)C(=O)Nc2cnn(CC#N)c2)CC1	746412875	ZIOAROCZDOOWHW-UHFFFAOYSA-N	419.442	-0.459	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NC[C@]2(O)CCOC2)c1	755089951	PMDQJBMFZOBKJC-ISPGYRLHSA-N	424.479	-0.295	30	20	HBED	
CCN1C(=O)C(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c2cc(C)ccc21	771891047	RLZJIXQAZHHFCT-UHFFFAOYSA-N	405.436	-0.558	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(-n2cccn2)cc1	771891166	SIVADKVUAUAMCX-UHFFFAOYSA-N	402.436	-0.028	30	20	HBED	
C#CCN(C(=O)C(=O)Nc1cccc(-c2nnnn2CC)c1)[C@H]1CCS(=O)(=O)C1	783473560	CWJIWIDBMNEHDD-HNNXBMFYSA-N	416.463	-0.053	30	20	HBED	
C=C[C@](C)(CCOC)C(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	783562069	BEQOARJVBNSKLX-GOEBONIOSA-N	408.542	-0.124	30	20	HBED	
C#CCC[C@@H](O)CNC(=O)C(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)COC)cc1	799284732	NFAJWBUQNOQIOI-DZGCQCFKSA-N	411.480	-0.171	30	20	HBED	
CS(=O)(=O)N1CCC[C@@H]1C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1C#N	816129418	WWNVPEBHWSEAGX-LLVKDONJSA-N	402.410	-0.305	30	20	HBED	
COCCN(CCC#N)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCS(C)(=O)=O	1316102278	UCAKRRZKLJNOJC-ZDUSSCGKSA-N	419.529	-0.409	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CC[C@]2(C1)CN(C(=O)Cn1cncn1)CCO2	1779103986	DOFNOXQWRCOWIU-GVHWDKPRSA-N	406.443	-0.363	30	20	HBED	
COc1ccc([C@@H](O)C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)cc1	1783556298	PLACFMKQJBRNDG-UYAOXDASSA-N	402.403	-0.354	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1cc(Cl)c3nncn3c1)CCO2	1783565263	QEGNSRWGMORUPC-SFHVURJKSA-N	417.809	-0.086	30	20	HBED	
N=C1NCCN1CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21	1786842931	BSKKBZZYJONVFO-LTKSSQCXSA-N	419.530	-0.722	30	20	HBED	
C=CC[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(=O)n2[nH]cnc2n1	1795732143	HEKVEUXTXRGLID-NFFDBFGFSA-N	400.439	-0.167	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)[C@@H]1SC(=N)NC1=O	1796424549	YEPZVAIEVMINKU-LACSLYJWSA-N	424.523	-0.030	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=C/c1ccc([N+](=O)[O-])o1)C2	1800773503	GIQRMOCCRGKRQQ-BWKHMMSHSA-N	403.347	-0.121	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCCC[C@@H]1c1cc(NC(=O)CN2C(=O)CNC2=O)n[nH]1	1815594801	GGECGBMZPFYGKE-TZMCWYRMSA-N	416.438	-0.008	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=C/c3cnc[nH]3)C2)C1	1831401734	DOSMAANOYCYQKR-ZABPZDLMSA-N	402.451	-0.082	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCNC(=O)C3)C2)C1	1831402254	RYQJVSQZQVDNDX-GUXCAODWSA-N	407.467	-0.993	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)CNC(=O)N(C)C)CC2)CC1	1833143468	LINQQUAYOCTNBW-MRXNPFEDSA-N	421.542	-0.133	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ncn(C)n3)CCO2)C1	1833881231	LRPITKZZWHAZBG-AUUYWEPGSA-N	407.471	-0.542	30	20	HBED	
CCc1ncsc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1838838827	AFRPMCHVIRPMQY-GOSISDBHSA-N	407.448	-0.137	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)COCCO)CCO3)C2)cc1	1839194385	JCGWABNYGMLGHC-FQEVSTJZSA-N	403.435	-0.363	30	20	HBED	
CC(=O)NCCC(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1839883406	GSXOGMUFIDQBAM-HXUWFJFHSA-N	423.514	-0.749	30	20	HBED	
C=CCC(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cc(C)c(O)nc3=O)C2)C1	1840176204	AIPPOLIOGRQFHJ-LJQANCHMSA-N	406.439	-0.710	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)n1cnnn1)CCO2	1840473931	CFCDSWVSXGCPKT-WMLDXEAASA-N	410.500	-0.390	30	20	HBED	
CC(=O)N1CCN(c2ccccc2CNS(=O)(=O)N2CCO[C@H](C#N)C2)CC1	410111108	XVUXHCGBHOWRKE-QGZVFWFLSA-N	407.496	-0.086	30	20	HBED	
CCN(C[C@@H](C)C#N)S(=O)(=O)N1CCN(S(=O)(=O)Cc2ccon2)CC1	410137014	UYWVJGPNLNKHTK-ZDUSSCGKSA-N	405.502	-0.152	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(CC(=O)NCc3ccc(C#N)cc3)CC2)CC1	519907640	QJIXZZGZSSXGHX-UHFFFAOYSA-N	420.539	-0.716	30	20	HBED	
CCN(C[C@H](C)C#N)C(=O)CN1CCN(CC(=O)N(CC)C[C@@H](C)C#N)C[C@@H](O)C1	535315539	PCMUELCQOSTXLI-BWTSREIZSA-N	420.558	-0.019	30	20	HBED	
COCCN(C(=O)CNS(=O)(=O)c1cccc(C#N)c1)[C@H]1CCS(=O)(=O)C1	553592956	BEGGSHNWOAMZJO-AWEZNQCLSA-N	415.493	-0.501	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(OC)c(OC)c2)CC1	573453848	PTDDDXXKFLEGMF-UHFFFAOYSA-N	404.467	-0.234	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CCNS(=O)(=O)c2cccs2)CC1	733149896	WXAWRONTLVEBLN-UHFFFAOYSA-N	412.537	-0.300	30	20	HBED	
C[C@@H](CC(=O)N(C)CC(=O)N1CCOCC1)/N=C1/NS(=O)(=O)c2ccccc21	742489720	ODEWVKFENABTEO-ZDUSSCGKSA-N	408.480	-0.179	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@]2(O)CCOC2)cc1	755089898	PFTABYWNEQBWPH-AFDUHFSSSA-N	424.479	-0.295	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2ccn(C)c2)c1=O	763461030	QDHYJGFKUQHSBZ-UHFFFAOYSA-N	404.492	-0.450	30	20	HBED	
COC[C@@H](C)NC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccccc1C#N	769215663	BTVINPSCESBYSV-LLVKDONJSA-N	412.424	-0.760	30	20	HBED	
N#Cc1c(N2CCN(CC(=O)Nc3nncs3)CC2)cccc1S(N)(=O)=O	784620306	PCCFAKNXCFEDAM-UHFFFAOYSA-N	407.481	-0.182	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)N[C@@H](C)COC)cc1	811832400	QFWBHFFLNQHKJE-LBPRGKRZSA-N	411.436	-0.384	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCC[C@H](C(=O)NCC3CC3)C2)c1=O	917468012	MHYCUFNXNSMIJR-INIZCTEOSA-N	403.483	-0.261	30	20	HBED	
C=C[C@@H]1OCCC[C@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)c1cn(CC(N)=O)nn1	1003115750	GAWQDSKTBXFOLE-UVQHHTHUSA-N	402.455	-0.394	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCC(C(N)=O)CC2)cc1	1248492010	TURHDUMUAKUPSA-UHFFFAOYSA-N	407.448	-0.521	30	20	HBED	
N#C[C@@H]1CN(c2nnc(C(=O)N3CCCC3)n2CCN2CCCS2(=O)=O)CCO1	1731187209	ZZBDPQPNGFFTEN-CQSZACIVSA-N	423.499	-0.722	30	20	HBED	
N#C[C@]1(F)CCN(c2nnc(-c3cnccn3)n2C[C@]2(O)CCS(=O)(=O)C2)C1	1770728621	RSLLJKWOETUMDD-HZPDHXFCSA-N	407.431	-0.273	30	20	HBED	
C#CCCC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cc(=O)n3[nH]nnc3n1)C2	1783164570	HSDOJXVSNGCNGD-AUUYWEPGSA-N	413.438	-0.647	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=C\C(=O)NCC=C)[C@H]2C1	1783527900	AFTAHXOKDWDQST-OXLFWHROSA-N	403.479	-0.137	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1cccn(C(F)F)c1=O)CCO2	1783567378	ZFZHFRSNEXUXQS-SFHVURJKSA-N	409.345	-0.225	30	20	HBED	
COc1ncc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)cc1F	1785640664	FMAPSCCMSQBDGY-WHOFXGATSA-N	405.382	-0.089	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)Cn1cncn1)C2	1792490084	KTEHHNFQAKCQCN-ZVRDBITFSA-N	416.482	-0.638	30	20	HBED	
NC(=O)CC[C@H](N)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)/C=N/O[C@H]1CCCCO1)C2	1795975859	PIXTVTNDEQWROH-MLWPNDLSSA-N	409.487	-0.254	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#Cc1ccccc1)C2	1797586277	RSNJUOPLOPNNEQ-WQDJSCAQSA-N	415.446	-0.308	30	20	HBED	
N#Cc1c[nH]c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2nccnc2C(N)=O)C3)c1	1798693814	UNLSSEOJMUUFPU-DABQJJPHSA-N	409.406	-0.708	30	20	HBED	
COc1ccc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CNC(=N)N)C3)c(C#N)c1	1799237473	KYUVNRMJXAUXNO-CCWDJLKJSA-N	414.466	-0.818	30	20	HBED	
C#CCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCc3nc(O)nc(O)c3C1)C2	1802019553	IHUJNGYNUCCCCO-ZUMXRPEOSA-N	414.462	-0.004	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCCC3=O)C2)C1	1832452070	RKUNUWNXDCXHJC-LJQANCHMSA-N	411.524	-0.016	30	20	HBED	
C[C@H](S)C(=O)N1CCC(N2CCC(NC(=O)CN3C(=O)CNC3=O)CC2)CC1	1833678781	ANFKKQOJMIYEJS-LBPRGKRZSA-N	411.528	-0.572	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)CCC(=O)OC)CCO2	1834848463	NYBHLJMFYTWCNB-FBQMEGEOSA-N	423.466	-0.746	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cc1ccc(F)cn1)CCO2	1836036033	OFYULSGNEXSMRL-LJQANCHMSA-N	405.382	-0.692	30	20	HBED	
C=C(C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3cncn3)CCO2)C1)C(F)(F)F	1836139652	RFLAHLBDLBUDEF-OAHLLOKOSA-N	403.361	-0.147	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCNC(=O)C3)C2)C1	1837402086	CSAAFIRYPUXMNW-XFQAVAEZSA-N	423.510	-0.458	30	20	HBED	
C[Si](C)(C)C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](N)CN)C2)C1	1837429371	VMWHSXSTNUITKC-PXNSSMCTSA-N	424.618	-0.220	30	20	HBED	
CNC(=S)NCCC(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1837469484	VUEAUXPFGISCJQ-LJQANCHMSA-N	423.539	-0.379	30	20	HBED	
Cc1nc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@@H](C)S)CCO3)c(=O)[nH]c1C	1840159045	VSBBBMPKGOZSST-ACJLOTCBSA-N	410.496	-0.225	30	20	HBED	
COC(=O)NCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cccc(C#N)c3)C2)C1	1840321377	YTQMTCDQMIKOLM-HXUWFJFHSA-N	416.434	-0.016	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCCC12CN(C(=O)c1n[nH]c3c1CS(=O)(=O)C3)C2	1841599672	GWIXZUSTTVOZTN-LBPRGKRZSA-N	406.464	-0.307	30	20	HBED	
C[C@@H](O)[C@H](NC(=O)c1ccccc1)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)C#CC(=O)O	1847436855	IAKFERWDBQYBEZ-UEABVUSTSA-N	413.430	-0.544	30	20	HBED	
COc1ccccc1NC(=O)CN1CCN(S(=O)(=O)N2CCO[C@@H](C#N)C2)CC1	409513411	MJKHOWUYTRLFPL-HNNXBMFYSA-N	423.495	-0.280	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(C)c(-n3cnnn3)c2)CC1	491258111	ICIKTJKUBQFILN-UHFFFAOYSA-N	412.454	-0.644	30	20	HBED	
CCn1cc(C#N)c(=O)n(CC(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c1=O	515289153	KJEHAWUDRLJXBR-HUUCEWRRSA-N	424.479	-0.904	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(-n3cnnn3)c(C)c2)CC1	531160074	YWVDAZUZNMKPGD-UHFFFAOYSA-N	412.454	-0.644	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2ccnn2CC)c1=O	533120400	YBDGPHLHJMQPQY-UHFFFAOYSA-N	419.507	-0.572	30	20	HBED	
CCOC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNS(=O)(=O)c1cccc(C#N)c1	564529338	OJMWMBABJADLHP-RYUDHWBXSA-N	410.452	-0.591	30	20	HBED	
CN(CCN1CCOCC1)C(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	579397436	QPIHDPWUOWHMMG-GOSISDBHSA-N	413.478	-0.434	30	20	HBED	
C[C@H](CC(=O)NC1CCN(CC(N)=O)CC1)/N=C1/NS(=O)(=O)c2ccccc21	742507359	CJNVVRAYKJCZCX-GFCCVEGCSA-N	407.496	-0.430	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(C)C[C@H]2CNC(=O)OC(C)(C)C)C1=O	763479467	VVSIMKNOJBUHBC-CYBMUJFWSA-N	423.470	-0.370	30	20	HBED	
Cc1ccc(C(=O)C(C#N)=c2sc(=Cc3cnn(C)c3)c(=O)n2CC(N)=O)cc1	764997567	JKLLZLVCTIGKPS-UHFFFAOYSA-N	407.455	-0.177	30	20	HBED	
C[C@H]1CN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CCN1S(C)(=O)=O	776558193	NJIGKGVKZKFMHD-LBPRGKRZSA-N	414.509	-0.393	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@@H]2CC=CC[C@H]2C(=O)N2CCOCC2)CC1	784395655	BEHPIPGYBBLFAY-QZTJIDSGSA-N	402.495	-0.679	30	20	HBED	
CN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)C(C)(C)C#N	914665295	RXBRAEXRQBBHLI-UHFFFAOYSA-N	422.463	-0.276	30	20	HBED	
C=CCCn1cc(C(=O)N[C@H]2C[C@H]3CC[C@@H]2N3C(=O)[C@H]2CC[C@@H](C(N)=O)O2)nn1	996885174	LUSKFLACSWSUCS-ZLTXHLNPSA-N	402.455	-0.251	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)CCn3cncn3)C2)C1	1784335927	PLVOHJYHPXRKPU-LLHWWHOWSA-N	402.455	-0.644	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3nc[nH]c3[N+](=O)[O-])C[C@@H]21	1784482223	HMQPLJDLACWUTE-XUXIUFHCSA-N	405.411	-0.051	30	20	HBED	
O=C1CC[C@@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)/C=N/O[C@H]4CCCCO4)C[C@@H]32)N1	1786573247	YUFLEWHBDGIIDT-JSGAGODOSA-N	422.482	-0.226	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccc(=O)n1C)C2	1792485138	DLOUXWQHOLCADJ-YUBWNGLZSA-N	414.462	-0.553	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cn(C)nc1OC	1794577841	DAZFBYHPYXACQQ-IDZYNVOGSA-N	417.466	-0.510	30	20	HBED	
N#CCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc2n(n1)CCCNC2=O	1797323383	UQDWMMQCBVOJMT-FVCICTRLSA-N	400.439	-0.476	30	20	HBED	
O=C(O)C#CC(=O)N1CCC([C@@H]2CCCCN2C(=O)C[C@@H]2NC(=O)NC2=O)CC1	1825077661	PRFJCYVHEBFFBZ-KBPBESRZSA-N	404.423	-0.708	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830050737	PKCZRTFPMQWFFF-KRWDZBQOSA-N	401.485	-0.573	30	20	HBED	
N[C@@H](Cc1cccnc1)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831214947	DGXZLXUZHBZOLV-UGKGYDQZSA-N	412.490	-0.179	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCC#N)C2)C1	1831324325	NUCYPQJODUXTIZ-WMLDXEAASA-N	416.500	-0.926	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C[C@H]1NC(=O)NC1=O)CCO2	1832697687	RWVRNSCDTCAVEO-QRWLVFNGSA-N	420.466	-0.766	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3[nH]nnc3C)CCO2)C1	1836302540	DPNPKLDZXDQHAL-KBXCAEBGSA-N	408.459	-0.016	30	20	HBED	
Cn1nc2c(c1C(=O)N1CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C1)CCC2	1839584340	LCCXFILJRSJVGQ-HXUWFJFHSA-N	416.434	-0.933	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)c4cc(O)ncn4)C3)C2)CCC1	1840812541	WQNYBUDQHJYOND-IBGZPJMESA-N	401.423	-0.054	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)[C@@H](O)NC(=O)OC(C)(C)C	1847262515	RVHXTHDQCDQXSN-BIVWUOKDSA-N	422.482	-0.110	30	20	HBED	
C=CCNC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	10734007	NDBGQVUAYDYXHT-UHFFFAOYSA-N	411.436	-0.124	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)[C@@H](C)NS(=O)(=O)c3cnn(C)c3)CC2)c1C#N	472299359	VPERAWKCMMKMTP-CYBMUJFWSA-N	420.499	-0.651	30	20	HBED	
CCOC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	487113487	GISGJNWSEWBJNH-QWHCGFSZSA-N	424.479	-0.249	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CCCC(=O)OC	502042661	BJSZPUYCQMGXGE-UHFFFAOYSA-N	415.475	-0.598	30	20	HBED	
CNS(=O)(=O)C1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	508228704	FGQHDHIZAOSFBK-GFCCVEGCSA-N	414.509	-0.235	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1cc(C(=O)N2CCN(C)CC2)ccc1OC	538592310	PSTPKFOGHXUJTC-UHFFFAOYSA-N	417.466	-0.560	30	20	HBED	
Cn1c(=O)c2ccn(CC(=O)N3CC[C@H](Oc4ccc(C#N)cn4)C3)c2n(C)c1=O	552900822	MHIFIWXWNGVQKP-AWEZNQCLSA-N	408.418	-0.015	30	20	HBED	
COCCO[C@H]1COCC[C@@H]1NC(=O)C(=O)N1CCN(c2ncccc2C#N)CC1	580247740	PMCQYONCANKHEJ-IRXDYDNUSA-N	417.466	-0.461	30	20	HBED	
COCCN1CC[C@H](NC(=O)C(=O)NC2CCN(c3ccc(C#N)cn3)CC2)C1	587659069	HWZYVSCFHWQFRC-KRWDZBQOSA-N	400.483	-0.125	30	20	HBED	
C[C@](C#N)(NC(=O)COC(=O)c1ccc(S(=O)(=O)NCCO)s1)C1CC1	745147016	YBCLLDOPYIGGMY-OAHLLOKOSA-N	401.466	-0.016	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CCCS(=O)(=O)c2ccccc2OC)CC1	766843372	WOMXGILWHHZLFT-UHFFFAOYSA-N	415.537	-0.056	30	20	HBED	
COC(=O)CN1CCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CC1	789911451	NZYRVCURPSVPLF-UHFFFAOYSA-N	408.480	-0.178	30	20	HBED	
Cn1cc([C@@H]2C[S@](=O)CCN2C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)cn1	799001492	OBJJNPUBNXZVJZ-PGGUUEOZSA-N	421.504	-0.209	30	20	HBED	
C#CCn1ccc(CN(CCOC)C(=O)C(=O)NC[C@@H]2CN3CCC[C@H]3CO2)n1	804053800	MMBHFPCPHZIUOD-ZWKOTPCHSA-N	403.483	-0.529	30	20	HBED	
C#CCNc1nc(NC[C@H](C)S(C)(=O)=O)nc(NC[C@H](C)S(C)(=O)=O)n1	804573394	KVACCHFJEIBNKY-QWRGUYRKSA-N	404.518	-0.393	30	20	HBED	
CCc1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1CC1(O)CCS(=O)(=O)CC1	1306200502	MOEMBUZKNFXTCL-OAHLLOKOSA-N	408.528	-0.043	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)CNc3ccc(C#N)cn3)CC2)C[C@@H](C)O1	1543740328	NBAIUIVSOGUEHC-GASCZTMLSA-N	422.511	-0.137	30	20	HBED	
N#Cc1cc(C(=O)N2CCN([C@@H]3CS(=O)(=O)C[C@H]3O)CC2)cnc1C(F)(F)F	1558920777	NEDJNZKIKOVIJR-CHWSQXEVSA-N	418.397	-0.112	30	20	HBED	
C[C@H](NC(=O)c1ccccc1)C(=O)N1CC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1785563084	WPVZJQNWUAFHCR-BTYIYWSLSA-N	413.430	-0.277	30	20	HBED	
Cn1nncc1C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/N3CCCCC3)[C@H]2C1	1788601017	CEFMLNMKCCKVNV-RJKWBWEDSA-N	403.487	-0.120	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C(C)(C)NCCC#N)C[C@@H]21	1788754492	RAGWASHCXURDLA-QZWWFDLISA-N	419.526	-0.061	30	20	HBED	
O=C(CN1C(=O)C=CC1=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#Cc3ccccc3)C[C@@H]21	1791394479	NVCWFNNRVLUFSK-FHWLQOOXSA-N	421.453	-0.057	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COc1cccnn1)C2	1792491196	AXVIHKRBMPGERX-XTLOUAGDSA-N	415.450	-0.697	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=C\C(=O)NC1CC1	1797610865	FOACCCXWTWUMIZ-WGJWDTKVSA-N	416.478	-0.731	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](O)NC(=O)OCC	1798263648	YNNGLUXOLUBCLE-TUIHRKMQSA-N	408.455	-0.453	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812873120	JIDGOYOKVQKWSU-DDUZABMNSA-N	421.475	-0.144	30	20	HBED	
CC[C@H](NC(C)=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1829859430	FSXWYEBEPZACDZ-OXJNMPFZSA-N	417.466	-0.129	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1831427306	UXZYWRYREVBNFT-AUUYWEPGSA-N	422.486	-0.633	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3C[C@H](O)CN3)C2)C1	1831493482	ULPXSRYSEFKVFJ-YRBFXIGRSA-N	401.529	-0.880	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)N(C)C)C2)C1	1832448222	SAQLOVKBVKMTOZ-SFHVURJKSA-N	414.528	-0.367	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccc(O)nn3)CCO2)C1	1833827646	HIPIXYDGXQTPOM-AUUYWEPGSA-N	404.423	-0.710	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCNC(C)C)CCO2	1835879520	AUWOBOBOANHNJZ-QEVIJRNUSA-N	422.526	-0.311	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc3cccnc3n1)CCO2	1836834430	LNVNQFUAJFWOAU-OAQYLSRUSA-N	424.413	-0.212	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=C\C(=O)NC3CC3)CCO2)C1	1837247811	FAWMTFOKLUOAHU-UCMHMESESA-N	421.494	-0.131	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc[nH]1)CCO2	1837779583	DLJBRVVUDGNKDL-KKHYBRAUSA-N	402.451	-0.057	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)NCCCN1CCC[C@@H]1C(N)=O	464951843	SOLMKMMIBDYQFZ-GOEBONIOSA-N	400.487	-0.092	30	20	HBED	
Cc1ccc(C=c2sc(=C(C#N)C(=O)N3CCS(=O)(=O)CC3)n(C)c2=O)cc1	488143347	KEXGALHHEKKHLB-UHFFFAOYSA-N	417.512	-0.485	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)N1CCC(C#N)(c3ccccn3)CC1)c(=O)n2C	548774725	NWDLXGPSFBLQHM-UHFFFAOYSA-N	407.434	-0.087	30	20	HBED	
CS(=O)(=O)N1CC(CNC(=O)C(=O)N2CCC(Oc3ccc(C#N)cc3)CC2)C1	589135528	FSFLCRCJTWGWEO-UHFFFAOYSA-N	420.491	-0.064	30	20	HBED	
O=C(NCCN/C(O)=C1\N=CC=CC1=O)Nc1cnn(CCN2CCOCC2)c1	747561984	JVXAHBUBGVSMGI-WUKNDPDISA-N	403.443	-0.137	30	20	HBED	
CCN1C(=O)[C@@H]2CN(C(=O)C/N=C3/NS(=O)(=O)c4ccccc43)CCN2C1=O	752063215	YOWBQFOMHTWEFA-LBPRGKRZSA-N	405.436	-0.780	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)C(=O)Nc1cc(C(N)=O)ccc1-n1cc(C)cn1	755347388	CYNHPHSRWDVHTH-UHFFFAOYSA-N	419.463	-0.065	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC[C@H](CS(N)(=O)=O)C1)c1cc[nH]n1	772224319	AOXHNALPKIPTQW-NSHDSACASA-N	401.445	-0.779	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)NCc2nnn(C)n2)c1	787662382	VBOKKAFXBLTXBC-STZFKDTASA-N	420.455	-0.722	30	20	HBED	
C[C@H]1C[C@@H](NC(=O)C(=O)NCCNc2ccc(C#N)cn2)C(=O)N1c1cnn(C)c1	809007013	NTAJKGFELKLMIO-SWLSCSKDSA-N	410.438	-0.475	30	20	HBED	
C[C@@H](C#N)CN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC(=O)N1CCOCC1	1508424430	MOBVTMDGFWWUKI-UONOGXRCSA-N	410.500	-0.365	30	20	HBED	
Cc1nccn1CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](C#N)C1	1751809859	XCATXUFQUJAFNY-OCCSQVGLSA-N	408.488	-0.178	30	20	HBED	
COc1ccc([C@@H](O)C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)cc1	1783556296	PLACFMKQJBRNDG-QUCCMNQESA-N	402.403	-0.354	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3C(=O)CNC3=O)[C@H]2C1	1784954655	VXEQVWYWKUXHPZ-AVGNSLFASA-N	414.409	-0.271	30	20	HBED	
C#CCCCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@@H]3NC(=O)NC3=O)[C@H]2C1	1785155704	WUYRHKHVWDAHMQ-VGWMRTNUSA-N	404.467	-0.242	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccc(C#N)c1	1798861653	MIPNSLNFJGARND-KYHPRHEASA-N	416.434	-0.174	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)N(C)C(C)=O)C2	1799305195	UWTSZEKQVLSUKP-NYCLONFESA-N	409.483	-0.048	30	20	HBED	
CN(C)C(=O)c1cccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)c1	1800778531	FZBYOJBTURESJC-HGKCTWBKSA-N	413.430	-0.320	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC[C@@H]1C1CCN(C(=O)CNC(=N)N)CC1	1823743942	KJZBGNXLDPBLKV-MWWKQMNYSA-N	404.515	-0.052	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)Cc1cccnc1Cl)CCO2	1832723668	UHKSGGCUHCWMIX-IBGZPJMESA-N	421.837	-0.178	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ocnc1C)CCO2	1834362154	DBEORCOJFCBCFX-BBIZLLLXSA-N	418.450	-0.089	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@]2(CN(C(=O)CCC#N)CCO2)C1)N1CCN(C)CC1	1835358970	OTGIKNMQQAKXKZ-XLIONFOSSA-N	407.515	-0.618	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)Cn4cnnn4)CCO3)C2)cc1	1836148257	CPKHQLAMDZYJTL-IBGZPJMESA-N	411.422	-0.685	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(OC2CCN(C(=O)c3cc(CO)on3)CC2)CC1	1838558094	DOMYOQISGJMOMK-UHFFFAOYSA-N	405.407	-0.133	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCc1ccc(O)nn1)CCO2	1839652457	FYKSDVSRCRCWPA-HXUWFJFHSA-N	402.451	-0.015	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)n3cccn3)CCO2)C1	1840438541	FMILSPBDKXQBSK-QKLQHJQFSA-N	404.467	-0.061	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCn3ccnn3)CCO2)C1	1840445760	LCEBKBJMJYVTEL-APWZRJJASA-N	405.455	-0.837	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCCc1cccnc1)CCO2	1840513619	JPVHVHUDCKZDGK-NRFANRHFSA-N	415.446	-0.051	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCCC12CN(C(=O)c1cc(=O)n3[nH]cnc3n1)C2	1844236586	WPHJPMAUEOZUAL-CYBMUJFWSA-N	400.439	-0.192	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1S(=O)(=O)CCCS(=O)(=O)N(C)C	477454670	KIFLQBSPMKFAAS-ZDUSSCGKSA-N	416.529	-0.530	30	20	HBED	
CNS(=O)(=O)C[C@@H]1CCCN1C(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1	482859851	OOBATGOKGJEYHE-OCCSQVGLSA-N	414.509	-0.235	30	20	HBED	
COC(=O)CCN1CC[C@H](NC(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)C1=O	501341164	NSBZBBDDEPGKDN-WFASDCNBSA-N	422.463	-0.495	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC1CCC2(CC1)NC(=O)NC2=O	557710108	VTSPMSVLUALREH-UDBNUGGLSA-N	419.463	-0.138	30	20	HBED	
C=CCOc1ccccc1CNC(=O)C(=O)N1CCN(C(=O)C(=O)NC2CC2)CC1	558171987	DNCJGGGHEFKTKB-UHFFFAOYSA-N	414.462	-0.183	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCc2ccnc(N3CCN(C)CC3)c2)C1=O	559684623	WMQYQDRJBBBSAV-QGZVFWFLSA-N	414.510	-0.305	30	20	HBED	
CN(Cc1ccc(C#N)cc1)C(=O)C(=O)NCCNS(=O)(=O)Cc1ccon1	564191203	YPZMSURYVDOBCS-UHFFFAOYSA-N	405.436	-0.260	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCCCN2CCC[C@H](C(N)=O)C2)cc1	564457270	SJBAUFYLSAOEJT-HNNXBMFYSA-N	407.496	-0.460	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccn(-c3ncccc3F)n2)CC1	677541089	FLNAGUMRPFKOSG-UHFFFAOYSA-N	415.429	-0.209	30	20	HBED	
N#C[C@H](C(=O)Cn1ncc2ccc([N+](=O)[O-])cc21)C(=O)N1CCS(=O)(=O)CC1	732907512	ANBQRDFDBOYZBK-CYBMUJFWSA-N	405.392	-0.090	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N[C@H](C)COC)sc(=Cc2cnn(C(C)C)c2)c1=O	758067346	GBRLVZHAKSJCDN-CQSZACIVSA-N	413.503	-0.025	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(S(C)(=O)=O)c(F)c2)CC1	760565156	YQBQPZATDVSQBH-UHFFFAOYSA-N	417.484	-0.715	30	20	HBED	
C[C@@H](CC(=O)NCCCN1CCNC(=O)C1)/N=C1/NS(=O)(=O)c2ccccc21	765144171	XJYMVGIZTBKHIJ-ZDUSSCGKSA-N	407.496	-0.558	30	20	HBED	
CNC(=O)[C@H](C)NC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1	815752107	CDPUSPHVLMHPOZ-RIVUKREYSA-N	409.468	-0.311	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)N3CC[C@@H](CS(N)(=O)=O)C3)C2=O)cc1	1312628163	ZGSXVLUMGVNLTA-CVEARBPZSA-N	405.480	-0.021	30	20	HBED	
C[C@H](CC#N)N(C)c1nnc(C(=O)N2CCCC2)n1C[C@@]1(O)CCS(=O)(=O)C1	1751089789	PBBCXSHKIHKHBV-DYVFJYSZSA-N	410.500	-0.198	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)COCCO)C1	1780764363	VNFMHBNBLMQDKJ-OXQOHEQNSA-N	410.515	-0.209	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(C)(C)NC(C)=O)[C@H]2C1	1784522045	QQGQDVRXHMUBED-RIGXYXMPSA-N	420.510	-0.261	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3ncnn3C)[C@H]2C1	1785851554	LRHXOXKZIFXGOZ-KKUMJFAQSA-N	405.455	-0.082	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)NC(=O)C=C)[C@H]2C1	1788751078	GZKRZMDMFACTBN-DYLMQSBXSA-N	418.494	-0.485	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3nccnc3C(N)=O)[C@H]2C1	1789090462	BXXOSAAXXWSNIC-QPSCCSFWSA-N	417.466	-0.240	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CC(=O)CN1C(=O)OC(C)(C)C	1793088966	VYKWKQNRRQLEKK-YXPYIKCWSA-N	405.451	-0.212	30	20	HBED	
COc1cc(C#N)cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CNC(=N)N)C3)c1	1798577029	RLRURDARSYPONK-XOIINTDNSA-N	400.439	-0.747	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](CC)NC(C)=O)CCO2)C1	1829849040	QJFLAIUSKWPKMI-WRWLIDTKSA-N	409.483	-0.604	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](S)C(C)C)CCO2)C1	1831499996	ZEGBXHLRKMWCHV-XUWXXGDYSA-N	401.529	-0.078	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCc3nc(O)nc(O)c3C1)CCO2	1833028891	WTPJCMGTUDQKAE-XCLFUZPHSA-N	416.434	-0.918	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835347642	ASSPXGQNMZUJQX-IEBWSBKVSA-N	409.439	-0.638	30	20	HBED	
Cn1cnc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)C(C)(C)NCCC#N)CCO3)n1	1835673085	WAKUMSPEBCVUQA-IBGZPJMESA-N	419.486	-0.833	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)CSCC(=O)O)C3)C2)c1	1838741847	DVLVYVPVQZVDMQ-SFHVURJKSA-N	422.463	-0.226	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3nccn3)CCO2)C1	1839237290	ZXLHRGCXNZZNSY-DNVCBOLYSA-N	407.471	-0.692	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC2(CCCN2C(=O)CNCP(=O)(O)O)C1	1842875416	GMLWFIXENIDJIK-UHFFFAOYSA-N	422.378	-0.135	30	20	HBED	
NC(=O)c1nccnc1C(=O)N1CC2(CCCN2C(=O)/C=N/O[C@H]2CCCCO2)C1	1844301480	QGZJJWYYSGHTOG-WUJFOHIQSA-N	416.438	-0.079	30	20	HBED	
COC(=O)Cn1cc(CNC(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)nn1	442001986	QAQCBWLARJOQOJ-LLVKDONJSA-N	406.424	-0.694	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CCN(c2ncccn2)CC1	460609295	VBSYKWRLTREAHH-UHFFFAOYSA-N	417.433	0.525	30	20	HBED	
CC(C)(C)OC(=O)C[C@@](C)(C#N)C(=O)N1CCN(S(=O)(=O)c2nc[nH]n2)CC1	469144181	UWGKJQAKAFVOJR-INIZCTEOSA-N	412.472	-0.101	30	20	HBED	
C[C@@H]1CO[C@@H](CO)CN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	483472419	LVWCZXXAZLJMOT-NVXWUHKLSA-N	422.507	-0.527	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)N1CCN(C(=O)CC#N)CC1	503629547	SYQNEMDMVMLNOV-LBPRGKRZSA-N	407.452	-0.963	30	20	HBED	
CS(=O)(=O)N1CCN(CC(=O)N2CCN([C@@H](C#N)c3ccccc3)CC2)CC1	532099129	GVPLXMASOSDOBG-SFHVURJKSA-N	405.524	-0.027	30	20	HBED	
COCC(=O)NC1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	610799029	OXORCPWZPAXNMC-ZDUSSCGKSA-N	408.480	-0.021	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)Cc2c(C)nc(-c3ncccn3)nc2O)CC1	729533306	DJZYLTPBYQYZRF-UHFFFAOYSA-N	409.450	-0.616	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@H](NC(=O)C2CCN(S(N)(=O)=O)CC2)C1	756892725	RNZPAJPOSNRALY-QWHCGFSZSA-N	401.489	-0.223	30	20	HBED	
CN1CCN(c2ccc(C=NNS(=O)(=O)c3cn(C)c(=O)n(C)c3=O)cc2)CC1	771557665	JTDKFYYXSHBVFC-UHFFFAOYSA-N	420.495	-0.852	30	20	HBED	
C[C@@H]1C[C@@H](NC(=O)C(=O)NCCNc2ncccc2C#N)C(=O)N1c1cnn(C)c1	809006006	UYHJPGGCPXNJDH-IUODEOHRSA-N	410.438	-0.475	30	20	HBED	
CC#CCS(=O)(=O)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	810773978	JTMXAIKSVDWVPJ-UHFFFAOYSA-N	404.441	-0.071	30	20	HBED	
N#Cc1ccc(N2CC[C@H](N3CCN([C@H]4CS(=O)(=O)C[C@@H]4O)CC3)C2=O)cc1	1657881285	WDGDEHOMONPPFM-BZSNNMDCSA-N	404.492	-0.561	30	20	HBED	
CN1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)N2CCO[C@@H](C#N)C2)CC1	1665530091	NEISFBQOZGVQJH-ZWKOTPCHSA-N	421.523	-0.570	30	20	HBED	
CN1CCN(CCC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C4(C#N)CC4)[C@H]3C2)CC1	1786694496	IARLLLWBZTYLRL-BZSNNMDCSA-N	403.527	-0.093	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCNC3=N)[C@H]2C1	1786843848	YLEWTHUYWPZUBJ-JYJNAYRXSA-N	421.498	-0.685	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCN(C)CC3)[C@H]2C1	1788191090	KWODFVLIYQUEMZ-VJANTYMQSA-N	406.527	-0.748	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)[C@H](O)N4CCOCC4)C[C@@H]32)CCC1	1792140937	LNWXOYMMVBZPRV-QAETUUGQSA-N	406.483	-0.689	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc[nH]n3)CCO2)C1	1831758556	BHOCOGBNYWAJBT-IBGZPJMESA-N	404.471	-0.238	30	20	HBED	
COCCOCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)ON=C(C)C)C2)C1	1835245316	NGKBYEPLJMKDNW-LPHOPBHVSA-N	415.487	-0.093	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CCOC[C@@]2(C1)CN(C(=O)c1ncon1)CCO2	1838317048	QYXVNPQIMJPNOR-HIUPBNLLSA-N	423.426	-0.331	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCOC[C@@]2(C1)CN(C(=O)COCCO)CCO2	1839194381	BOIYFXYKILXBMW-DKLCPLSMSA-N	409.439	-0.836	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCOC[C@]2(C1)CN(C(=O)Cn1nccn1)CCO2	1839236882	NXMKGRJUNOBULQ-LKQKOTCASA-N	416.438	-0.553	30	20	HBED	
COc1cc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)ccc1F	1840683052	UUIIFQWGKOFFGG-FQEVSTJZSA-N	420.393	-0.008	30	20	HBED	
C#CCN1CCC(C(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)CC1	108932985	UYVSXLKLYQCVOP-CALCHBBNSA-N	412.556	-0.170	30	20	HBED	
COc1ccc(S(=O)(=O)N2CC(NS(=O)(=O)N3CCO[C@H](C#N)C3)C2)cc1	409506564	CRPDXDJFSZBIJI-CQSZACIVSA-N	416.481	-0.873	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NCCS(=O)(=O)NC)cc1	443751996	BIQOPIIVPVPSDY-UHFFFAOYSA-N	418.497	-0.903	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccccc2OCCC(N)=O)CC1	491214385	WYDKILOMUOQQHM-UHFFFAOYSA-N	417.466	-0.674	30	20	HBED	
C=CCN(CC(=O)N(CCOC)[C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	495055890	ARBFCVJHICSAEW-CABCVRRESA-N	408.542	-0.676	30	20	HBED	
CCCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccnn2C)c1=O	502045719	VMCMCZMHECOLII-UHFFFAOYSA-N	401.492	-0.195	30	20	HBED	
CNS(=O)(=O)c1cccc(NC(=O)[C@H](C)NS(=O)(=O)N(C)[C@H](C)CC#N)c1	509361575	PDIHPQBKGXQORA-NEPJUHHUSA-N	417.513	-0.010	30	20	HBED	
COCCCNC(=O)[C@@H](C)N1CCN(C(=O)C(=O)Nc2ccc(C#N)cn2)CC1	559667831	ADFMURHQSLGFMZ-CQSZACIVSA-N	402.455	-0.423	30	20	HBED	
C[C@]1(C2CCN(C(=O)CNS(=O)(=O)c3ccc(C#N)cc3)CC2)NC(=O)NC1=O	589437733	DCLMSGCLZHHAKL-GOSISDBHSA-N	419.463	-0.327	30	20	HBED	
N#Cc1ccc(N2CCC(NC(=O)N3CCN(CCS(N)(=O)=O)CC3)CC2)nc1	619693691	STEBSXPYBQLRDA-UHFFFAOYSA-N	421.527	-0.462	30	20	HBED	
C#CCNC(=O)CN1CCN([C@@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)CC1	728570831	NXJQFMUXKXJYRD-DLBZAZTESA-N	400.479	-0.302	30	20	HBED	
N#CCOc1ccc(CC(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1	732055149	YWFNRVAKOZQJJP-UHFFFAOYSA-N	400.435	-0.339	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(C#N)o2)c(=O)n1CC(=O)N(C)C	743726254	KUTUMJCZJNWQLH-UHFFFAOYSA-N	411.443	-0.732	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@@H](C)C(=O)N2CCC[C@@H](C(=O)OCC)C2)CC1	761033720	ZJZTVPSEZCBOBO-JKSUJKDBSA-N	414.528	-0.738	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)C(=O)Nc2cc(OC)ccc2OC)CC1	772863338	RAHCGYGCVKAOCN-UHFFFAOYSA-N	402.451	-0.074	30	20	HBED	
C=CCN(C(=O)c1cc(S(=O)(=O)NCCOC)c[nH]1)[C@H]1CCS(=O)(=O)C1	1116128857	PTXIEZMFFLOBTR-LBPRGKRZSA-N	405.498	-0.245	30	20	HBED	
Cc1ccc(C(=O)NCC2CN(S(C)(=O)=O)C2)cc1S(=O)(=O)NCC#N	1116697366	KPFCQAVPIFRGGR-UHFFFAOYSA-N	400.482	-0.582	30	20	HBED	
N#Cc1c[nH]c(=O)n(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1=O	1613879021	ZZMVPKRGQFAHIL-UHFFFAOYSA-N	417.447	-0.918	30	20	HBED	
CCC[C@H](NC(C)=O)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC(=O)O)C2	1783190321	MNUYJKXCEDSHDI-RZQQEMMASA-N	407.467	-0.107	30	20	HBED	
C=CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CC(=O)NC3=O)C[C@@H]21	1784501485	MHRYXYZUKBNEKO-AJNGGQMLSA-N	408.455	-0.891	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNCP(=O)(O)O	1795520594	ZMQFWWNTPQRBBL-GUIRCDHDSA-N	420.403	-0.898	30	20	HBED	
O=C(CCn1ccnn1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1801394877	UEJBFCKHGMRLAQ-QSWVJWPDSA-N	420.470	-0.213	30	20	HBED	
CN1CCN(CCC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C2(C#N)CCC2)CC1	1801980023	QYTWIYRLLBJPKY-IZZQQSIFSA-N	403.527	-0.093	30	20	HBED	
N#CCCC(=O)N1CC[C@@H](CNC(=O)CN(CCO)CCO)[C@@H]1c1cccnc1	1812713373	KFYRBXBQTGFPCY-PXNSSMCTSA-N	403.483	-0.322	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H](CNC(=O)CNC(N)=O)[C@@H]1c1cccnc1	1814222256	MLPHBTAJQIEKAW-RVBASHTNSA-N	414.466	-0.386	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)COc1ccc(O)cc1)CCO2	1830350947	ZSNYVKPOHIAXRG-FQEVSTJZSA-N	418.402	-0.685	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NC(C)=O)C2)C1	1831388717	WHJLTXBYUOXLGL-QRWLVFNGSA-N	409.483	-0.604	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3csc(N)n3)C2)C1	1831392861	HKDVNXPDGVEXAL-SCLBCKFNSA-N	408.480	-0.166	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccnc3)CCO2)C1	1834386454	QFAGFYVLCBXMIN-FQEVSTJZSA-N	420.466	-0.151	30	20	HBED	
CC(=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)COc3ccccc3C#N)C2)C1	1834726665	YGPDHEZRCIYEJH-HXUWFJFHSA-N	401.419	-0.018	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1837375584	SOTNRWGPRGKUEC-FOIQADDNSA-N	406.483	-0.436	30	20	HBED	
O=C1C[C@@H](C(=O)N2CCO[C@]3(COCCN(C(=O)C#Cc4ccccc4)C3)C2)CN1	1839867907	IRXIFOLOISHMLT-GCJKJVERSA-N	411.458	-0.369	30	20	HBED	
C#CCNC(=O)COC(=O)CNS(=O)(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1	19019788	CEURCRCFCHTYGW-UHFFFAOYSA-N	424.435	-0.234	30	20	HBED	
CN(CC(=O)N1CCOCC1)C(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2F)n1	437155206	LSMGLMFFTJAKBL-UHFFFAOYSA-N	414.397	0.139	30	20	HBED	
N#Cc1ccc(C(=O)NCC(=O)N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)cc1	503536081	ALOFUEXGTQVIGX-KRWDZBQOSA-N	420.491	-0.059	30	20	HBED	
CCC(=O)N1CC[C@H](NC(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	520275091	HYFMRALBGHROHI-DLBZAZTESA-N	411.462	-0.098	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CCN(c3ccccc3)C2=O)CC1	553853856	LYYZFGIWMRWTJE-KRWDZBQOSA-N	413.478	-0.646	30	20	HBED	
C=CC[C@@H](CO)CNC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	557474171	IFJRRVDMDMDFJN-CQSZACIVSA-N	411.480	-0.053	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2cccc(C(=O)NC)c2)CC1	559801744	KZPUZVOZLTZBQR-UHFFFAOYSA-N	401.467	-0.891	30	20	HBED	
CN(C)C(=O)Cn1cc(NC(=O)C(=O)N2CCN(c3cnccc3C#N)CC2)cn1	571944964	DOVXQUKYUBNRMU-UHFFFAOYSA-N	410.438	-0.475	30	20	HBED	
N#CC1(CNC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c2ccc3c(c2)OCCO3)CC1	579073389	KRYZVXQOCMABJM-ZDUSSCGKSA-N	422.463	-0.210	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2ccc(Cl)s2)c(=O)n1CC(N)=O	608911020	DIQNKBBKMPDLED-UHFFFAOYSA-N	408.892	-0.108	30	20	HBED	
CCS(=O)(=O)NCCS(=O)(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1	610679019	ZBPUUMODRBCYDK-UHFFFAOYSA-N	417.513	-0.185	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CCOc2ccc(S(C)(=O)=O)cc2)CC1	728530673	MIGHRUHGNRVTMF-UHFFFAOYSA-N	407.492	-0.247	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@@H](NC(=O)CN2CCN(S(C)(=O)=O)CC2)C1	757589912	STVDNLOSVMJSNR-KGLIPLIRSA-N	415.516	-0.561	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(CC[S@](C)=O)CC1	765639129	DFNZYSCPFBGVEO-RXBISOJRSA-N	412.537	-0.252	30	20	HBED	
C[C@@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@@H](C(N)=O)C1	913242345	CMRSDDPTHFVMKW-TZMCWYRMSA-N	422.463	-0.508	30	20	HBED	
N#Cc1cn(CCC(=O)N(CCN2CCOCC2)[C@H]2CCSC2)c(=O)nc1O	1141598486	ZUVGDBREEKPMDS-HNNXBMFYSA-N	407.496	-0.123	30	20	HBED	
CS(=O)(=O)N1CC[C@H](Cn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)C1	1519531671	UFVSYLGFCDNJMC-MELADBBJSA-N	423.499	-0.761	30	20	HBED	
CNS(=O)(=O)c1ccc(N2CCN(C(=O)[C@H](C)n3cnc(C#N)n3)CC2)cc1	1625228299	VOHWXZKWYQDTQZ-ZDUSSCGKSA-N	403.468	-0.032	30	20	HBED	
C[C@@H](C#N)CN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCNS(C)(=O)=O	1750076392	MTGCFRDVWCGUSU-NWDGAFQWSA-N	404.518	-0.675	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CNC(=N)N)C2	1780739648	UAHJUGKYUKKFCL-AUUYWEPGSA-N	409.487	-0.507	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cc3ncccn3n1)C2	1782010811	ZKSHRZCFXLWJKC-FOIQADDNSA-N	411.418	-0.055	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(CCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1784118529	IUZGSIUDVNXRPJ-HXUWFJFHSA-N	419.434	-0.749	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=C\C(=O)NC3CC3)C[C@@H]21	1784484574	DSIYINPGDPNMTI-CMVIXEIWSA-N	403.479	-0.161	30	20	HBED	
C[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CCc2nc(O)nc(O)c2C1	1794110966	DLMNRLDOAOXRNX-NAYUARGSSA-N	422.507	-0.099	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)ON=C(C)C	1799394733	RGUZLCDIYNJPBX-FMPTWSOUSA-N	412.487	-0.472	30	20	HBED	
O=C(Cn1ccncc1=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#Cc1ccccc1)C2	1800196802	PUTDEKMIRKEHDV-OPMZPASUSA-N	406.442	-0.115	30	20	HBED	
C=C(C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nccnc1C(N)=O)C2)C(F)(F)F	1800551248	OKFGTDKCCZHZJI-JGPRNRPPSA-N	413.356	-0.103	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H](CNC(=O)[C@@H]2C[C@H](O)CN2)[C@H]1c1cccnc1	1807679359	GXMMWPVROJXTOI-GYFISPQKSA-N	400.479	-0.152	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)[C@@H](O)C=C)CCO2	1837399480	VAXIEDQDSZFQPS-VWKPWSFCSA-N	423.510	-0.293	30	20	HBED	
CN1CC(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC4(O)CCCCC4)CCO3)C2)C1	1837493689	REBLYWSBZBIKRN-JOCHJYFZSA-N	419.522	-0.297	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCn3cncn3)C2)C1	1839228489	FPBOKLSKOVHZGA-VQIMIIECSA-N	422.486	-0.075	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)Cn4ccncc4=O)CCO3)C2)CCC1	1839665718	UBNVBCVIWAOGFX-FQEVSTJZSA-N	415.450	-0.606	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)nc(O)n3)C2)C1	1840167774	MOQLAKIPXWLKLM-IBGZPJMESA-N	404.423	-0.239	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)COc3cccnn3)CCO2)C1	1840408362	TYCDZLZCLZJAHW-OXQOHEQNSA-N	418.450	-0.650	30	20	HBED	
Cc1cc(S(=O)(=O)NCCNS(=O)(=O)N2CCO[C@H](C#N)C2)c(C)s1	409494137	NCEGFDFXQPHXMP-GFCCVEGCSA-N	408.527	-0.298	30	20	HBED	
N#Cc1c(F)cccc1-n1ccc(NC(=O)C(=O)N2CCC[C@@H]2CS(N)(=O)=O)n1	440383654	UYMWLVXPHXSAQQ-LLVKDONJSA-N	420.426	0.101	30	20	HBED	
CN(C)C(=O)Cn1cc(NC(=O)C(=O)N2CCN(c3cc(C#N)ccn3)CC2)cn1	465327220	QYXRHYLQJPOKAD-UHFFFAOYSA-N	410.438	-0.475	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(CC(=O)N(CCC#N)c1ccccc1)C2	467301969	VDGJKMRDESBYRZ-UHFFFAOYSA-N	411.466	-0.105	30	20	HBED	
N#Cc1ccc(S(=O)(=O)CCN2C(=O)N[C@H](CC(=O)N3CCOCC3)C2=O)cc1	480314194	LMTTVHAACCAOMX-OAHLLOKOSA-N	420.447	-0.499	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@@H]1CS(N)(=O)=O	482182144	SKWVNSQVFJYYPY-WCQYABFASA-N	400.482	-0.495	30	20	HBED	
Cc1nc(S(=O)(=O)N2CCN(CC(=O)N(CCC#N)CCC#N)CC2)cn1C	483515265	DEJDDNDEKZRPRK-UHFFFAOYSA-N	407.500	-0.309	30	20	HBED	
N#Cc1ccc(NC(=O)C(=O)N2CCN3C(=O)C(=O)NC[C@H]3C2)cc1Br	500708685	IOEZSFDGLXNRMP-NSHDSACASA-N	420.223	-0.572	30	20	HBED	
C[C@H](CC#N)N(C)S(=O)(=O)N1CCN(S(=O)(=O)N(C)[C@H](C)CC#N)[C@H](C)C1	509178761	MXYFEMVKHUUMDU-RBSFLKMASA-N	420.561	-0.050	30	20	HBED	
CCN(CCNS(=O)(=O)N(C)[C@@H](C)CC#N)S(=O)(=O)N(C)[C@@H](C)CC#N	509241209	SZXWIKIFGHVHKF-KBPBESRZSA-N	408.550	-0.145	30	20	HBED	
N#CC(C(=O)N1CCCC1)=c1sc(=Cc2cc(F)cc(F)c2)c(=O)n1CC(N)=O	534402819	DPFOYUFZRFAKBL-UHFFFAOYSA-N	418.425	-0.201	30	20	HBED	
C[C@H](CC(=O)N1CCN(C(C)(C)C(N)=O)CC1)/N=C1/NS(=O)(=O)c2ccccc21	747920631	BMJNODLMVLFWQW-CYBMUJFWSA-N	421.523	-0.088	30	20	HBED	
CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	754804100	WHTBVFPQVYXNDX-ZMZPIMSZSA-N	404.427	-0.580	30	20	HBED	
C[C@H](CC(=O)NS(=O)(=O)C[C@@H]1CCOC1)/N=C1/NS(=O)(=O)c2ccccc21	762127858	HYYNAKADADHACA-VXGBXAGGSA-N	415.493	-0.014	30	20	HBED	
Cc1nc(NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)c(C(=O)NCCO)n1C	819503928	PBWUKYYHRDFDND-UHFFFAOYSA-N	420.451	-0.872	30	20	HBED	
N#C[C@H](C(=O)C1CCN(C(=O)N2CCCC2)CC1)C(=O)N1CCS(=O)(=O)CC1	1122409100	VZMVCSDAEYZYEK-OAHLLOKOSA-N	410.496	-0.120	30	20	HBED	
Cn1c(=O)[nH]c(N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c(C#N)c1=O	1650641631	XDXMXAMGLAUAMN-UHFFFAOYSA-N	400.420	-0.784	30	20	HBED	
N#C[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2C[C@H]2CCS(=O)(=O)C2)CCO1	1750386993	QQENYPCQUWIFNS-KGLIPLIRSA-N	408.484	-0.322	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](O)N3CCOCC3)C2)C1	1779097877	SPWLYJHJDIJKRF-SUMDDJOVSA-N	412.487	-0.732	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CN4CCOCC4)[C@H]3C2)c1	1786724402	JOILALHJLUDPQA-BQFCYCMXSA-N	401.467	-0.188	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cccc4c3NC(=O)C4)[C@H]2C1	1790449256	UIYRIGSQSHFMCW-BPUTZDHNSA-N	411.414	-0.138	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3C(=O)C=CC3=O)[C@H]2C1	1791394868	AIAZPTGFSGDZBK-VGWMRTNUSA-N	420.466	-0.308	30	20	HBED	
CCC(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1793247349	MRLIKAJJRRDWRY-HSHPTBHGSA-N	407.515	-0.038	30	20	HBED	
Cn1cccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C(C)(C)NCCC#N)c1=O	1795598124	AYENBHJQOQJWAS-SCAQPMJSSA-N	415.494	-0.130	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2	1797587042	XBZNNNUOZKQDPU-CKWPTDQVSA-N	422.438	-0.647	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnc3c(c1)CCNCC3)C2	1800779073	RBCSITPRQGBKQV-CWPLJXCYSA-N	412.446	-0.939	30	20	HBED	
N#Cc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CN2C(=O)C=CC2=O)cc1	1801119982	SMUDINMDLBJSBK-CWPLJXCYSA-N	408.414	-0.314	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812881600	WREBERPTVOKNKS-SIIHOXLZSA-N	415.450	-0.117	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCN3CCOC3=O)C2)C1	1830056714	PDLDCPUBQKNIQW-LJQANCHMSA-N	408.455	-0.165	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)COc3cccnn3)C2)C1	1831401543	BOJIEMRNVRPMOK-OXJNMPFZSA-N	418.450	-0.650	30	20	HBED	
CC(C)(C#N)C(=O)N1CCC(N2CCC(NC(=O)C[C@H]3NC(=O)NC3=O)CC2)CC1	1833761803	GQEZNCLFZKONCS-OAHLLOKOSA-N	418.498	-0.294	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCC(N2CCC(NC(=O)C(C)(C)NCCC#N)CC2)CC1	1834716674	KMZNXNGTFTUXOU-INIZCTEOSA-N	420.558	-0.026	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1839227216	NPMVKTDBDVBRBT-KUHUBIRLSA-N	421.454	-0.359	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)CCNC(C)=O)CCO2)C1	1839884908	PIBXEXWFVKUPRV-JXFKEZNVSA-N	411.499	-0.458	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cncc(O)c3)CCO2)C1	1840060214	XQZUWAXPAQDHRI-MGPUTAFESA-N	403.435	-0.105	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)C(=O)Nc3cccnc3)C2)C1	1840842563	OUACIADDQOWGRO-FQEVSTJZSA-N	400.435	-0.110	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)c1=O	7394558	XYZMKRPWSQRLOR-UONOGXRCSA-N	405.455	-0.052	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)N2CCN(c3cc(C#N)ccn3)CC2)n(C)c1=O	31080497	WQRBGUHOYKPNOV-UHFFFAOYSA-N	422.449	-0.561	30	20	HBED	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCS(=O)(=O)C[C@H]2C(=O)OC)c1	460492720	PZLVCBPTPVXOTP-AWEZNQCLSA-N	416.477	-0.437	30	20	HBED	
Cn1cc(N2CC[C@@H](NC(=O)C(=O)N3CCN(c4cccc(C#N)n4)CC3)C2=O)cn1	504554919	MOASGMDXGGEUAU-MRXNPFEDSA-N	422.449	-0.743	30	20	HBED	
COCCN1CN(C(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)CC1=O	549317550	ZWEHCFHOHLRSIU-UHFFFAOYSA-N	400.370	0.096	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3cnccc3C#N)CC2)n(C)c1=O	553697117	QRFLTSNOEYOPTI-UHFFFAOYSA-N	408.422	-0.951	30	20	HBED	
COCCOCCOCCS(=O)(=O)N1CCN(c2nccnc2C#N)C[C@H]1C	554894917	ZRBNYHJPVCDQBR-OAHLLOKOSA-N	413.500	-0.132	30	20	HBED	
C[C@@H](NC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1)[C@@H](C)N1CCOCC1	572746920	UBUBXSRFGZLWEH-HZPDHXFCSA-N	400.483	-0.173	30	20	HBED	
Cc1ccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1S(=O)(=O)NCC#N	608867771	AEUOWDAPXYPWLI-UHFFFAOYSA-N	419.507	-0.167	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCCC[C@H]2C(N)=O)c1	753660233	ZIKUJJFKXNPZKR-HNNXBMFYSA-N	407.448	-0.379	30	20	HBED	
COc1ccnc(N2CCN(C(=O)C(=O)NCCNc3ncccc3C#N)CC2)n1	787788524	ZZGCSGZBAPTXQG-UHFFFAOYSA-N	410.438	-0.371	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N2CCCC2)sc(=Cc2c(C)cnn2C)c1=O	795187561	PSMVCOGXACZVDZ-UHFFFAOYSA-N	401.492	-0.276	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)NC[C@](C)(O)CO)c1	797377962	YFAQGXXUUCWDOZ-PNWWAVQQSA-N	412.468	-0.703	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cc(F)ccc2OC)c1=O	812278325	IIHHMSHCUATFAE-UHFFFAOYSA-N	415.446	-0.044	30	20	HBED	
C#CCNC(=O)CCN1CC(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1	815072515	NDQMVGFMRGIQAT-UHFFFAOYSA-N	414.528	-0.307	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2n[nH]cc2I)CC1	1320315536	CBLJYSBNHQHDTJ-UHFFFAOYSA-N	415.235	-0.088	30	20	HBED	
CCN(C)C(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1515333085	UWUYUWOWUXAWAQ-CABCVRRESA-N	400.487	-0.116	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)C3=NN(C)C(=O)CC3)CCO2)C1	1778968887	XHLWSWIFXUTZFL-MGPUTAFESA-N	406.483	-0.002	30	20	HBED	
N#CCc1ccc(C(=O)N2CC[C@]3(CN(C(=O)CC[C@@H](N)C(N)=O)CCO3)C2)cc1	1781785518	JPKNSCWPNVXOTB-UTKZUKDTSA-N	413.478	-0.211	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@]2(CN(C(=O)C[C@H]3NC(=O)NC3=O)CCO2)C1	1783189070	GEXJFFZYZVGHLH-BZNIZROVSA-N	400.382	-0.374	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cc3nc(C)no3)C[C@@H]21	1783531444	YSXASXKVULKQOJ-PVPAMPSESA-N	417.466	-0.241	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CN4C(=O)CNC4=O)[C@H]3C2)c1	1784952350	LXFSPYTWUJDHEM-YDHLFZDLSA-N	414.422	-0.969	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CC(F)(F)C(=O)O)C2	1792488864	YZSFOFAFHGDPPB-OAILTHCBSA-N	415.393	-0.456	30	20	HBED	
C=CCOCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](O)N1CCOCC1)C2	1793351096	DYTNPDFYQFDKLS-UKBAYJJMSA-N	411.499	-0.791	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](CCN)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)C#CC(=O)O)C2	1796030863	MMRBJWGORZCBFK-LXTVHRRPSA-N	422.482	-0.045	30	20	HBED	
CS(=O)(=O)CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1ccc(F)c(C#N)c1	1799325161	DKLMAXKAXWTYGB-CCWDJLKJSA-N	423.466	-0.126	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccccc1-n1nccn1	1799671826	RTKACEVHROBETA-HBCWATKFSA-N	409.402	-0.442	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@H](CNC(=O)CN2CCOCC2)[C@H]1c1cccnc1	1806913774	YGFVVLNIZOUFOT-OXJNMPFZSA-N	400.435	-0.492	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3C)C2)C1	1831435412	SBJOKCKRSXXFKD-TWOQFEAHSA-N	409.483	-0.345	30	20	HBED	
CC(=O)NCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](S)C(C)C)CCO2	1831498243	MHSMQNGYPPGDRA-FUHWJXTLSA-N	401.529	-0.077	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CNC(=O)O1)CCO2	1831574209	ZVNRDRSPWLKYME-SUNYJGFJSA-N	412.443	-0.648	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccnn3)CCO2)C1	1836210824	SGDWUYXIKLZPLN-IBGZPJMESA-N	421.454	-0.756	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CCC(OC2CCN(C(=O)C(O)O)CC2)CC1	1836630716	ARLMBPRUVAZVQP-UHFFFAOYSA-N	408.495	-0.006	30	20	HBED	
CC[C@H](O)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1	1837486547	JEJHLZUWEXZQJD-LAUBAEHRSA-N	408.495	-0.088	30	20	HBED	
C#CCCC(=O)N1CCC(OC2CCN(C(=O)CN(CCO)CCO)CC2)CC1	1838760695	ONJQRJJAPHXSRW-UHFFFAOYSA-N	409.527	-0.315	30	20	HBED	
Cc1nccn1CCCC(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044418	WVZUFGLDESAHSZ-HXUWFJFHSA-N	418.450	-0.484	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccc4nccn34)C2)C1	1840044700	SEKCAMNTEVKWGW-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)C[C@@](C)(O)CC(=O)O)C2)C1	1840164863	QXZMXKLWZGIHRZ-VUCTXSBTSA-N	404.485	-0.623	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCCn1cccc1)CCO2	1840462591	DLXPGXMNBLWXMP-HXUWFJFHSA-N	403.435	-0.187	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3cnn(C)c3)CCO2)C1	1840465230	LRKYGVVQIJFGPY-UTKZUKDTSA-N	420.510	-0.008	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)N1CCN(S(=O)(=O)N(C)C[C@@H](C)C#N)C[C@H]1C	410147086	HGYRVWLJESKFCU-RRFJBIMHSA-N	420.561	-0.335	30	20	HBED	
N#Cc1ccc(C[C@@H](C#N)C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1	471627535	MXZUWCPHEHRUDJ-SFHVURJKSA-N	409.446	-0.230	30	20	HBED	
N#Cc1ncn(CC(=O)NCc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)n1	494427415	RWWAOAJFIZIJTC-CQSZACIVSA-N	404.452	-0.077	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)N1CCN(c3ccccc3C#N)CC1)c(=O)n2C	505685526	BRPPUNXMFPVBCQ-UHFFFAOYSA-N	407.434	-0.346	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@@H]1CC[C@@H](C(=O)N(C)C)O1	538229943	RZWPECKYKFVIRR-NOLJZWGESA-N	408.480	-0.023	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)NCCN1CCCS1(=O)=O	541401640	NCGNQPBVRDEOFJ-UHFFFAOYSA-N	410.452	-0.326	30	20	HBED	
Cc1nsc(N2CCN(c3nc(=NCCO)[nH]c(=NC(C)C)[nH]3)CC2)c1C#N	562236952	NYAINAOBVGNMEJ-UHFFFAOYSA-N	403.516	-0.097	30	20	HBED	
CN1CCC[C@H]1C(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	582817019	TUSFIYOESUNGLF-KRWDZBQOSA-N	419.507	-0.398	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(Cc3nc(C)c(C)o3)CC2)c1=O	728560097	KPMTTXYHFJBRNN-UHFFFAOYSA-N	416.482	-0.076	30	20	HBED	
Cc1nn(-c2ccccc2)cc1C=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	755805214	SRBBRWOMZUYIDC-UHFFFAOYSA-N	402.436	-0.109	30	20	HBED	
C#CCN=c1nc(N2CCN(C(=O)OC)CC2)[nH]c(N2CCN(C(=O)OC)CC2)n1	804361770	GTZQEUYUJGQZNZ-UHFFFAOYSA-N	418.458	-0.885	30	20	HBED	
COC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)/N=C1/NS(=O)(=O)c2ccccc21	818981123	RACANLZBZTZAGF-ZDUSSCGKSA-N	424.479	-0.455	30	20	HBED	
N#CCOc1cccc(NC(=O)C(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)c1	918273003	XZGCGWVQJWRQIE-UHFFFAOYSA-N	413.434	-0.179	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(N2CCNC2=O)cc1	1339300366	IZINVSLLDNTDKF-UHFFFAOYSA-N	420.451	-0.684	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](COC)NC(C)=O)C2)C1	1779310483	KWEDGRQXZUTEPD-PXNSSMCTSA-N	411.499	-0.050	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1cccc3c1NC(=O)C3=O)CCO2	1783563805	AEYMHHDZAISNAJ-HXUWFJFHSA-N	411.370	-0.647	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@H]1CC[C@H]3CCC(=O)N3C1)CCO2	1783565821	QTQQNHOIMQGMFH-AVYPCKFXSA-N	403.435	-0.695	30	20	HBED	
C=CCOCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CC(=O)NC1=O)C2	1793348136	FEFGHGCXRMYMRT-ZSBFGKGUSA-N	408.455	-0.889	30	20	HBED	
CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1793629587	JLOJFJDTVGQQOQ-YWVIFJGQSA-N	423.466	-0.033	30	20	HBED	
CC(=O)N(C)[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795598074	BUQJKSRELVWBDD-MXASKKJJSA-N	407.515	-0.275	30	20	HBED	
COC(=O)c1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)cn1	1800778417	VHMHFMGTLPZIAV-FVCICTRLSA-N	401.375	-0.841	30	20	HBED	
CN1N=C(C(=O)NC[C@@H]2CCN(C(=O)C#CC(=O)O)[C@@H]2c2cccnc2)CCC1=O	1804124777	VYPKWDRWUUAEOZ-IFXJQAMLSA-N	411.418	-0.216	30	20	HBED	
CN1CCN(CCC(=O)Nc2nc3c(s2)C[C@H](NC(=O)C#CC(=O)O)CC3)CC1	1814586199	KWTAPFOLPZGGCB-CYBMUJFWSA-N	419.507	-0.219	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@@]2(C1)CN(C(=O)CN1CCSCC1)CCO2	1829705112	BRIXWADOOLBCQL-HXUWFJFHSA-N	407.536	-0.095	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](CC)NC(N)=O)C2)C1	1831424978	PVKAXMLNRLFOPX-VCBZYWHSSA-N	412.487	-0.519	30	20	HBED	
NC(=O)[C@@H](N)CCC(=O)N1CCC(N2CCC(NC(=O)C#CC3CC3)CC2)CC1	1833426292	DFIARSCXLXAOJT-SFHVURJKSA-N	403.527	-0.436	30	20	HBED	
Cn1cnc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#Cc4ccccc4)CCO3)C2)n1	1835096687	GGMZIQCUYNAYSA-OAQYLSRUSA-N	409.446	-0.063	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCS(=O)(=O)c1ccccc1)CCO2	1835146536	VSUDUTXISYXXJZ-HXUWFJFHSA-N	420.487	-0.060	30	20	HBED	
CC(=O)N1CCN(CC(=O)NC2CCN(C3CCN(C(=O)CC#N)CC3)CC2)CC1	1835511731	QIPLQFCKJCHGQN-UHFFFAOYSA-N	418.542	-0.364	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCC(OC3CCN(C(=O)CNC(=N)N)CC3)CC2)c1	1837845077	XXLIZJRZSQRADP-UHFFFAOYSA-N	401.471	-0.018	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc4ncoc4c3)C2)C1	1840042902	VDUKIFVRQCSJHE-HXUWFJFHSA-N	413.386	-0.014	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)[C@@H](Cc1cnc[nH]1)NC(C)=O	1847803402	PNAMMIDKEXDLTP-NBMRYCAZSA-N	401.467	-0.303	30	20	HBED	
CC(C)(C)NC(=O)CNC(=O)CN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	533020462	JMQCTCCKAXXYIE-UHFFFAOYSA-N	421.523	-0.105	30	20	HBED	
CS(=O)(=O)N1CCC(CNC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	583410677	AMFHKETTYVZRSN-UHFFFAOYSA-N	414.509	-0.376	30	20	HBED	
Cc1cc(NC[C@H]2CN(C)CCN2C)c(C#N)c(NC[C@@H]2CN(C)CCN2C)n1	590580084	ZLSSSBCHADVZBQ-ZWKOTPCHSA-N	400.575	0.577	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@@H](C)C(=O)NC(=O)NCC(F)(F)F)C1=O	726042331	HZESZPLPURLSQF-ZETCQYMHSA-N	408.289	-0.717	30	20	HBED	
Cc1ccc(C(=O)NCCOCCS(C)(=O)=O)cc1S(=O)(=O)NCC#N	741719899	XITCNPUWGTVUAD-UHFFFAOYSA-N	403.482	-0.412	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NN2C(=O)N[C@](CC)(c3ccccc3)C2=O)C1=O	749197334	CJILHJYZWTYKGU-LJQANCHMSA-N	413.390	-0.148	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(c3cnn(C)c3)C(=O)C2)c1	750070727	HKGWMVZRZMPPLR-UHFFFAOYSA-N	401.448	-0.179	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCN(CC)CC2)sc(=Cc2ccc(C#N)o2)c1=O	758051875	YURVTACFHZPDFT-UHFFFAOYSA-N	421.482	-0.325	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1CCCO1	773795483	JDTOLPBASJPEGX-SJORKVTESA-N	421.475	-0.057	30	20	HBED	
C#CCC[C@@H](O)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	798486443	RNYUQEDTOBJOGB-CQSZACIVSA-N	402.494	-0.240	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CC(S(=O)(=O)N2CCc3ccccc32)C1)[C@H]1CCCO1	809308259	GYCLYOFUTLFZGU-FUHWJXTLSA-N	417.487	-0.113	30	20	HBED	
C#CCN(C)CCCNC(=O)C(=O)Nc1cccc(N2CCS(=O)(=O)CC2)c1	815859425	AJABEUSAMHAMSV-UHFFFAOYSA-N	406.508	-0.069	30	20	HBED	
C=CCn1cc(C(=O)N2C[C@H](n3ccnn3)[C@H](NC(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C2)nn1	990913885	BKRQVJGIVVVZAI-DFSZXBOBSA-N	424.465	-0.339	30	20	HBED	
N#CCCN1CCN(C(=O)NCCC(=O)N2CCN(c3ncccn3)CC2)CC1	1221717598	NULKAWOGNXYYAC-UHFFFAOYSA-N	400.487	-0.244	30	20	HBED	
COC(=O)[C@@H]1CN(C)CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)C1	1630138885	RYSVVAVPDKGJFZ-UKRRQHHQSA-N	408.480	-0.212	30	20	HBED	
C[C@@H](C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC(=O)O)C2)N1CCN(C)CC1	1780641957	JYYMNZOAOALTEM-CSODHUTKSA-N	420.510	-0.776	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@]2(CN(C(=O)C(O)O)CCO2)C1	1785573212	WLNZLSVWBYXKHY-DJJJIMSYSA-N	411.455	-0.956	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3nccn3)C[C@@H]21	1786859768	ZBAHKGMHMJJREE-JYJNAYRXSA-N	403.487	-0.460	30	20	HBED	
CC(=O)N1CCN(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C4(C#N)CC4)C[C@@H]32)CC1	1788245555	DZGWBVIYDKAQRV-BZSNNMDCSA-N	417.510	-0.566	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CNC(=O)N(C)C)C[C@@H]21	1788570756	OYMCMXLMKMGSJN-YHUYYLMFSA-N	410.515	-0.190	30	20	HBED	
O=C(O)C#CC(=O)NC1(c2ccc(NC(=O)CN(CCO)CCO)cc2)CCC1	1791328769	LTDUSGPPFNSNIB-UHFFFAOYSA-N	403.435	-0.505	30	20	HBED	
CC[C@@H](NC(N)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797742385	YMBRXRUVABSHLA-HKRKNMOVSA-N	408.503	-0.505	30	20	HBED	
C[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](O)CNC(=O)OC(C)(C)C)C2	1800981214	KWTSCYDMJYJCPJ-HPCHECBXSA-N	417.528	-0.220	30	20	HBED	
CN(CC(=O)Nc1cc([C@@H]2CCCCN2C(=O)C#CC(=O)O)[nH]n1)C(=O)C(=O)O	1821716937	ZCGHLMGCJUUBKF-NSHDSACASA-N	405.367	-0.967	30	20	HBED	
C=CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)[C@@H]3C[C@H](O)CN3)CC2)CC1	1833477504	LOSXKXCBUWVHTG-SNRMKQJTSA-N	408.543	-0.128	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3C[C@H](O)CN3)C2)C1	1835101907	KWBMEXOKICJUTM-IPJJNNNSSA-N	413.474	-0.783	30	20	HBED	
C#CC(=O)N1CCC(N2CCC(NC(=O)c3cc4n(n3)CCCNC4=O)CC2)CC1	1835516188	WZSAQWPMTFBBDP-UHFFFAOYSA-N	412.494	-0.165	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)c4cnncc4C(=O)O)CCO3)C2)CC1	1837945192	FJHZYEKSXJJJEE-LJQANCHMSA-N	415.406	-0.451	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(OC)n(C)n3)CCO2)C1	1838832021	PIUXZBYEXWOJID-MGPUTAFESA-N	420.466	-0.463	30	20	HBED	
C[C@H](O)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3n[nH]c4ccc(C#N)cc34)C2)C1	1840027182	KBQVYEYOBAYPQA-RBZFPXEDSA-N	413.434	-0.115	30	20	HBED	
Cc1ccc(C(=O)C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1	1840044165	OFKMEOLUAAGBAD-OAQYLSRUSA-N	414.414	-0.278	30	20	HBED	
C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)N1CC2(CCCN2C(=O)[C@@H](N)CN)C1	1843350873	ISNPTLYWHKVISE-LAPQFRIASA-N	407.515	-0.055	30	20	HBED	
CCOC(=O)c1c(NC(=O)N2CCN(C(=O)CO)CC2)c(C#N)cn1CCOC	481446955	BKFGYJIQKIBRDJ-UHFFFAOYSA-N	407.427	-0.149	30	20	HBED	
C=CCN(CC=C)C(=O)[C@@H](C)N1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	532706016	LLUVLOZKNINQFX-IAGOWNOFSA-N	412.556	-0.504	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CCN(C)[C@@H]2c2ccccc2)CC1	554691811	LRGAYDLZEPESRZ-AZUAARDMSA-N	413.522	-0.006	30	20	HBED	
C=CCN(C(=O)C(=O)NC[C@@H](C)S(N)(=O)=O)[C@H](C)c1cccc(-n2cnnn2)c1	557905688	PIQFOPAOJROIPS-CHWSQXEVSA-N	421.483	-0.469	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCN(CC)CC2)sc(=Cc2ccc(C)cn2)c1=O	758065616	FTQPLCYDOHSIBT-UHFFFAOYSA-N	421.526	-0.086	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)N(CC(=O)OCC)c2ccccc2)CC1	761032138	FPXUMVNKYZCOBB-UHFFFAOYSA-N	422.507	-0.332	30	20	HBED	
C#CCn1ccc(CN(CCOC)C(=O)C(=O)N[C@@H](C)[C@@H](C)N2CCOCC2)n1	804772689	OBWCRXWHRRQBJP-DLBZAZTESA-N	405.499	-0.283	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H](C)[C@H]2CCCN(C(=O)OC)C2)CC1	808032633	ZMNWWVQWOWSUKW-HOTGVXAUSA-N	423.514	-0.584	30	20	HBED	
C=CCn1c(O)nnc1S(=O)(=O)[C@H](C)C(=O)N(CC)[C@@H]1CCS(=O)(=O)C1	1321911293	SZOQBXZOGRDHPN-GHMZBOCLSA-N	406.486	-0.633	30	20	HBED	
Cc1nccnc1CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](C#N)C1	1542983385	QNYJRIAGRQUBML-KBPBESRZSA-N	420.499	-0.042	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC[C@]4(C3)CN(C(=O)[C@@H]3C[C@H](O)CN3)CCO4)c2c1	1782199645	UCGIEDWBRGCUBR-LFRPXUGBSA-N	424.461	-0.399	30	20	HBED	
C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@@]1(O)CCN(C(=O)OC(C)(C)C)C1)CCO2	1783053422	CPVIKBGUWAVKGH-VQTJNVASSA-N	407.467	-0.179	30	20	HBED	
CC(C)NC(=O)OC(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783565012	GSDYAIDBBZRRPV-LJQANCHMSA-N	409.439	-0.183	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](C)n3cncn3)C2)C1	1784471476	YCSRQOIKFQBGOQ-DAFSOKFYSA-N	402.455	-0.473	30	20	HBED	
C=CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)C[C@@H]21	1784501878	XXWPSDCRMULVJA-YTFOTSKYSA-N	408.455	-0.845	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CC[C@H](N)C(N)=O)C[C@@H]21	1789890264	JFHKZKAYKDEKGK-VGWMRTNUSA-N	424.498	-0.932	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](S)C(C)C)C2	1797964156	OFBWGDLUJXVDSI-JKJDWNRSSA-N	401.529	-0.319	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@H]1CCc2nc(NC(=O)[C@@H](N)CCC(N)=O)sc2C1	1814800831	UEWILANLBSZFSI-SRVKXCTJSA-N	407.496	-0.314	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)[C@H]1CCCS1(=O)=O)CC2	1825671743	OBKILBQERFUZGQ-JOYOIKCWSA-N	411.461	-0.280	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)Cn4ccccc4=O)C3)C2)CC1	1835342619	YTJOMEGSNDNQTH-FQEVSTJZSA-N	400.435	-0.392	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](N)[C@H](C)CC)CCO2	1835587887	MSGGXNCZSXYAEH-GHSDSICCSA-N	422.526	-0.325	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3nnc(C)s3)CCO2)C1	1836076924	RUXAKCXGXJGNIC-IFXJQAMLSA-N	422.507	-0.116	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(OC)OC)C2)C1	1837393136	LDSGANYAYHOZGE-LIRRHRJNSA-N	400.472	-0.365	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc4[nH]ncc4c3)C2)C1	1840042624	FQIWOWPCDDIXSM-LJQANCHMSA-N	413.390	-0.884	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CSCC(=O)O)CCO2)C1	1840191267	OOORSALREZEKOX-KSSFIOAISA-N	414.480	-0.701	30	20	HBED	
Cc1oc(NC(=O)COC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c(C#N)c1C	10192279	NFWAHCDLFORTFZ-UHFFFAOYSA-N	414.378	-0.303	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3C[C@@H](CO)[C@H](c4cnn(C)c4)C3)CC2)o1	444750628	HCTDCIDDJICBTK-IRXDYDNUSA-N	413.482	-0.055	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCCN1CCC[C@H](C(N)=O)C1	481494046	OMSVKWWSDKARHQ-HOCLYGCPSA-N	421.523	-0.071	30	20	HBED	
COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1	497004540	MQKFPPFAFRXOLF-ABAIWWIYSA-N	405.436	-0.151	30	20	HBED	
C[C@@]1(C2CCN(C(=O)CNS(=O)(=O)c3cccc(C#N)c3)CC2)NC(=O)NC1=O	517207110	PMIUJDINHWZEBD-SFHVURJKSA-N	419.463	-0.327	30	20	HBED	
CNC(=O)[C@H]1CN(CC(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)CCO1	543847209	WEGQEYDSZXUTRF-QZTJIDSGSA-N	403.458	-0.019	30	20	HBED	
N#Cc1cccc(N2CCN(C(=O)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)n1	571607383	ONDRGHAQYHEXOS-UHFFFAOYSA-N	414.447	-0.112	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCS(=O)(=O)CC2)cc1	607000327	HCDBDGVEKFKLLM-UHFFFAOYSA-N	415.493	-0.311	30	20	HBED	
COc1ccccc1C=c1sc(=C(C#N)C(=O)NC(C)C)n(CC(N)=O)c1=O	608912023	ZYIOHDNXDSABRE-UHFFFAOYSA-N	400.460	-0.569	30	20	HBED	
Cn1c(N)c(C=NNc2ncnc3c2c(Br)nn3C)c(=O)n(C)c1=O	749815974	UDJRUTFSDIPGBW-UHFFFAOYSA-N	408.220	-0.449	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCCOC)sc(=Cc2cccc(OC)n2)c1=O	790429477	QIQSWDCHQDIZTP-UHFFFAOYSA-N	412.471	-0.398	30	20	HBED	
CN(C)C(=O)CNC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1	918246273	RVZTURWGIVKMOW-XSFVSMFZSA-N	409.468	-0.358	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cnn3ncccc13)C2	1782010016	GMIHPHSQLFRZFO-OXQOHEQNSA-N	411.418	-0.055	30	20	HBED	
C=CCSCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](O)NC(=O)OCC)C[C@@H]21	1785017048	YBEYARYPYOANNM-RZLSGREXSA-N	415.512	-0.050	30	20	HBED	
C=CC[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(=O)n4[nH]nnc4n3)C[C@@H]21	1790828905	BXHVAWDPGVDFTC-ABHRYQDASA-N	415.454	-0.382	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2)c1cc(O)ncn1	1793492628	LXGOCYYDEMTGAP-OBOJHCTOSA-N	419.438	-0.086	30	20	HBED	
COc1cccnc1CCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1794032536	MWCYVLBJCMTRKV-VTEUUUEMSA-N	401.419	-0.300	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccc(O)n1	1794757894	MGQRORDVGALWNU-LEDMXFKVSA-N	400.435	-0.151	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CC#N	1795086098	RPOSLJVQZOUMNW-ZWUHOBOKSA-N	423.470	-0.742	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795599751	HWSDZGURPZIIOD-IVSAIRAKSA-N	405.499	-0.521	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)NC(=O)NCC	1797697475	ISUYBPZSJBPBMW-IBEHDNSVSA-N	410.515	-0.143	30	20	HBED	
CN(CC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)/C=N/O[C@@H]1CCCCO1)C2)C(=O)C(=O)O	1801329372	WAKPFUKPFYNSGQ-LOQLSOSSSA-N	424.454	-0.303	30	20	HBED	
N#CC1(C(=O)NC[C@H]2CCN(C(=O)CN3CC(=O)NC3=O)[C@@H]2c2cccnc2)CC1	1806843751	ZUXVNCDCGHWKHL-RHSMWYFYSA-N	410.434	-0.057	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC2(CCCN(C(=O)CNCP(=O)(O)O)C2)CC1	1809657623	YJTSDJQBUAXQOG-OAHLLOKOSA-N	415.427	-0.019	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)Nc1cc([C@H]2CCCCN2C(=O)C#CC(=O)O)[nH]n1	1819612907	HRZWVMMMTCKBHX-UONOGXRCSA-N	405.411	-0.359	30	20	HBED	
CC1CCN(CC(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)CC1	1831106726	DGFHRMVVDHBOLD-FQEVSTJZSA-N	407.467	-0.737	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@@]2(COCCN(C(=O)CC(F)(F)C(=O)O)C2)C1	1831215368	JSEPYOQVBVRUFL-KRWDZBQOSA-N	400.378	-0.034	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccc(C)n3)CCO2)C1	1833080686	JCLVJGFIZPNLOP-FXAWDEMLSA-N	404.467	-0.314	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccn(C)c1)CCO2	1833848179	WZBRPTSPCJCLDW-OLEQZPESSA-N	416.478	-0.047	30	20	HBED	
N#CCC(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)c3cccs3)C2)C1	1834756279	SFOUGOSSDORPQV-SFHVURJKSA-N	406.464	-0.152	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CSC(=N)N)CCO2)C1	1835504750	PBOHYCYPNMNWEK-GUYCJALGSA-N	400.501	-0.339	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835682399	GEIOIZBBJCLQIP-QRWLVFNGSA-N	423.514	-0.751	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)CNC(=O)c4ccco4)CCO3)C2)CC1	1836125078	IEGZHRXIKRHVMK-HXUWFJFHSA-N	416.434	-0.230	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)NC(=O)NCC)CCO2	1837384809	JBTZSQKYDKJJGN-OXJNMPFZSA-N	408.499	-0.046	30	20	HBED	
Cc1nc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)sc1C	1838410845	CQJCRKODYDMHBH-SFHVURJKSA-N	407.448	-0.082	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C(=C)CC(=O)OCC)CCO2)C1	1839173351	LHZSMEPHJKYHRV-UWJYYQICSA-N	422.478	-0.010	30	20	HBED	
CC(=O)NCC(=O)N1CCO[C@]2(COCCN(C(=O)Cc3ccc(C#N)cc3)C2)C1	1839856739	AHCVQTHVEKRSHV-NRFANRHFSA-N	414.462	-0.307	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cnnc4ccccc34)C2)C1	1840042596	COVCKDQHTTUCRW-OAQYLSRUSA-N	424.413	-0.212	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)C(Cl)(Cl)Cl)C2)C1	1840044773	WZNYLJKDFIOVDR-ZDUSSCGKSA-N	413.641	-0.099	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCCS3(=O)=O)C2)C1	1840169494	HXCMBIKFVMNPSS-LPHOPBHVSA-N	412.508	-0.177	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCS(C)(=O)=O)CCO2)C1	1840547900	ATZOQADHHXKJBN-CRAIPNDOSA-N	418.512	-0.531	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC2(CCCN2C(=O)C#CC2(O)CCCCC2)C1	1844282874	PLBUKHBJDINILM-MRXNPFEDSA-N	407.467	-0.047	30	20	HBED	
COC(=O)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)[C@@H](C)O	443669990	BYXMQKSULLGKRT-MLGOLLRUSA-N	409.464	-0.002	30	20	HBED	
N#Cc1cccnc1-n1cc(NC(=O)N2CCN(CCS(N)(=O)=O)CC2)cn1	462092127	WCMBWVVTYVGZNM-UHFFFAOYSA-N	404.456	-0.423	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@H]1CCN(c2cnn(C)c2)C1=O	482222149	FYFLSEDOTCIQGK-LRDDRELGSA-N	416.463	-0.120	30	20	HBED	
C=CCN1CC[C@H](N(C)CC(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)C1=O	499993825	BVUKVUGVRLQGPF-ULQDDVLXSA-N	413.540	-0.100	30	20	HBED	
CNS(=O)(=O)c1cccc(NC(=O)[C@H](C)NS(=O)(=O)N(C)[C@@H](C)CC#N)c1	509361578	PDIHPQBKGXQORA-RYUDHWBXSA-N	417.513	-0.010	30	20	HBED	
CNC(=O)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CCO1	541975185	BAWIGQHIVZGPFY-QGZVFWFLSA-N	420.491	-0.068	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H](CC(=O)NC)c2ccccc2)CC1	557931338	PVYBBJOLLPLOFT-KRWDZBQOSA-N	415.494	-0.574	30	20	HBED	
C[C@@H]1CN(C(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C[C@@H](CO)O1	558055117	BPRRJPSBCJNTCX-XOKHGSTOSA-N	400.435	-0.616	30	20	HBED	
CC[C@@H](C)C(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CC(=O)N(C)C	726578137	WBLYSXOTFJWWTN-GFCCVEGCSA-N	401.492	-0.150	30	20	HBED	
N#CCNC(=O)COC(=O)[C@H](CO)NS(=O)(=O)c1ccc(Br)cc1	731233919	SZNPMCNQCSATEB-NSHDSACASA-N	420.241	-0.729	30	20	HBED	
C#CCNC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1	731355472	AHRSISNLMAEYNH-CYBMUJFWSA-N	406.464	-0.538	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)N1CCC[C@H](S(=O)(=O)N(C)CCOC)C1	753626400	PYZOPJJNHBDVIH-AWEZNQCLSA-N	411.546	-0.331	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)OCC(=O)NC1(C#N)CCC1	784231776	IIQXXBLSDNMMTD-NSHDSACASA-N	408.436	-0.442	30	20	HBED	
COc1ccc(CNC(=O)[C@@H](C#N)C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	917037100	VGABOZWOERRUFS-AWEZNQCLSA-N	424.417	-0.532	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cn(C)nc2C(F)F)c(=O)n1CC(N)=O	1261210864	BXYSXLACIHFGHA-UHFFFAOYSA-N	424.433	-0.905	30	20	HBED	
Cn1cc(-c2nc([C@@H]3COCCN3S(=O)(=O)N3CCO[C@H](C#N)C3)no2)cn1	1321234057	ROAZLGRFKIJBDZ-OLZOCXBDSA-N	409.428	-0.687	30	20	HBED	
CN(C)S(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(C#N)cc3)C2)CC1	1351270124	LUQRHSKZWMGRBZ-HNNXBMFYSA-N	405.480	-0.138	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cc3ccn(C)n3)[C@H]2C1	1787044911	HLURVFKOIPNMNS-GFXHUTCISA-N	415.494	-0.199	30	20	HBED	
CS(=O)(=O)CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1795359319	FSIWPEUGQRFBFQ-LYVLNDFASA-N	417.484	-0.850	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1810238897	KNJXVAMDBUWBCB-XUWXXGDYSA-N	415.450	-0.117	30	20	HBED	
CN1N=C(C(=O)N2CC[C@@H](CNC(=O)C#CC(=O)O)[C@H]2c2cccnc2)CCC1=O	1812875265	SZKSJKAVWDYSJT-IFXJQAMLSA-N	411.418	-0.216	30	20	HBED	
Nc1n[nH]c(CCC(=O)N[C@H]2CCc3nc(NC(=O)C#CC(=O)O)sc3C2)n1	1825666950	LMPXSSYOHSYVKI-QMMMGPOBSA-N	403.424	-0.524	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(OC)n(C)n3)C2)C1	1831396558	FOGXRHPWCJYFMP-QRWLVFNGSA-N	420.466	-0.463	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](O)CCSC)C2)C1	1831401337	AFKISVIBDGSXMV-JTDSTZFVSA-N	414.524	-0.405	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@@H]1C1CCN(C(=O)Cn2ccncc2=O)CC1	1831672225	HLIAYTRCNZKNRZ-MRXNPFEDSA-N	400.435	-0.049	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC2CCN(C3CCN(C(=O)CNC(N)=O)CC3)CC2)c1	1836171568	PYBQDZDFZHRCGC-UHFFFAOYSA-N	401.471	-0.260	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3[nH]nnc3C)CCO2)C1	1836301902	RTZJRYGXOIRLSX-AUUYWEPGSA-N	407.471	-0.244	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3)C2)C1	1839223802	IMNFOTKWQWNXAU-YZVOILCLSA-N	410.471	-0.478	30	20	HBED	
N[C@H](CC(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)c1cccnc1	1840041697	CMGALFWGGOHFLP-OXQOHEQNSA-N	416.434	-0.984	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc4n(n3)CCNC4=O)C2)C1	1840159315	YMJRZGPXOXWDFQ-XIKOKIGWSA-N	423.495	-0.985	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H]4CCC(=O)NC4)C3)C2)CCC1	1840811750	VZPLKAQHSSLHML-QRWLVFNGSA-N	404.467	-0.337	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)Nc1ccn(CCN2CCOCC2)n1	428895550	PQTFTDMIIZQPNC-UHFFFAOYSA-N	405.503	0.295	30	20	HBED	
CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1	481516913	GAYAHHVDMTUSCH-WFASDCNBSA-N	421.479	-0.922	30	20	HBED	
C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](OC)[C@H](OC)C1	508498827	VHLWKDURDQIVIM-MJBXVCDLSA-N	401.489	-0.353	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1	540678109	VAWNYWAJUNTVRW-STQMWFEESA-N	414.509	-0.283	30	20	HBED	
C[C@H](CNC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1)CN1CCN(C)CC1	570831598	QQADDPKTAZWMQW-QGZVFWFLSA-N	413.526	-0.398	30	20	HBED	
COc1cccc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CC(N)=O)c2=O)c1F	619695966	BAZKZAIZEWPUFE-UHFFFAOYSA-N	418.450	-0.430	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)CC1	728530802	UCJUZYLXBDPDFO-OAHLLOKOSA-N	424.548	-0.205	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)NCCC(=O)N2CCN(C(C)=O)CC2)c1	730783486	PTIXPRYCPCLZRG-UHFFFAOYSA-N	420.491	-0.591	30	20	HBED	
COCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCC(=O)NCC#N	731240011	YIOIVLPSJFOSEF-LJQANCHMSA-N	400.391	-0.205	30	20	HBED	
Cn1cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C#N)c(=O)n(C)c1=O	749313292	NIMJYEGHLGMXHJ-LLVKDONJSA-N	413.456	-0.782	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCN/C(O)=C1\N=CC=CC1=O	765489139	LCIOWBPIUPOJAY-FRTIYWTKSA-N	417.447	-0.132	30	20	HBED	
C=CCS(=O)(=O)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC	772723246	KTVFHMLKFVSKKV-UHFFFAOYSA-N	404.466	-0.038	30	20	HBED	
C[C@@H](CC(=O)NCCNC(=O)c1cc[nH]n1)/N=C1/NS(=O)(=O)c2ccccc21	780801157	GZMNYOGGHUEEMD-NSHDSACASA-N	404.452	-0.227	30	20	HBED	
C#CCC[C@@H](O)CNC(=O)C(=O)Nc1cnn(CC(=O)N2C[C@H](C)O[C@H](C)C2)c1	799286468	OGIDRYTUCCSKAY-IJEWVQPXSA-N	405.455	-0.652	30	20	HBED	
CCN(CCCNC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21)S(C)(=O)=O	918372730	OXHVDWTWMUGMPL-UHFFFAOYSA-N	416.525	-0.097	30	20	HBED	
Cc1[nH]c(C#N)cc1C(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	1141918292	VEEYCCJRWKOJBG-CYBMUJFWSA-N	400.482	-0.531	30	20	HBED	
CCOC(=O)[C@H]1CN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC12COC2	1558225330	GHRTVVPGNVVDOO-OAHLLOKOSA-N	407.448	-0.125	30	20	HBED	
N#Cc1ccc(C(=O)N2CC[C@]3(C2)CN(C(=O)[C@H](O)N2CCOCC2)CCO3)cc1	1780697697	UIGMVOSLPBLTIU-FPOVZHCZSA-N	414.462	-0.348	30	20	HBED	
C#CCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCS(=O)(=O)CC3)C[C@@H]21	1792170805	ZVUIAMYFCHPPCT-ULQDDVLXSA-N	411.524	-0.890	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)O)C2	1800456113	JVKSCLOQKRGNFI-OCVGTWLNSA-N	409.483	-0.127	30	20	HBED	
C[C@H](S)C(=O)NC[C@@H]1CCN(C(=O)CN(CCO)CCO)[C@H]1c1cccnc1	1813042039	WCWNKTNECRMQAB-ZVZYQTTQSA-N	410.540	-0.308	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1835831535	OXHFVEAWGZRPGX-CQSZACIVSA-N	404.467	-0.663	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CCO[C@@]2(COCCN(C(=O)c3nc[nH]n3)C2)C1	1837527093	JTTUDQLDKSNVFU-DHYXDHFXSA-N	422.442	-0.596	30	20	HBED	
C=CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](O)NC(=O)OC(C)(C)C)CCO2	1839388422	QIVFMDGKGUZNMP-HNAYVOBHSA-N	413.471	-0.138	30	20	HBED	
COc1ccc(C(=O)N2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)c(OC)c1	54838241	MFSWSSREHBWYDV-UHFFFAOYSA-N	413.434	-0.065	30	20	HBED	
COC(=O)Cn1cc(CCN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)nn1	438697273	XHMUIKVCHYAJFZ-UHFFFAOYSA-N	418.479	-0.128	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C(=O)OC)cc2)c(=O)n1C	489175803	DCEBWHJVFWALGP-UHFFFAOYSA-N	401.444	-0.501	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)NCCN(C1CC1)S(=O)(=O)N(C)[C@@H](C)CC#N	509364340	ILDMFBNVXUFESS-KBPBESRZSA-N	420.561	-0.002	30	20	HBED	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCN(CC#N)CC3)CC2)cc1	524812812	OOYSGLSFJLPYCC-UHFFFAOYSA-N	405.524	-0.031	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)Cn3cc(S(N)(=O)=O)cn3)C2=O)cc1	537359173	USUQQIDNYDGKIJ-HNNXBMFYSA-N	402.436	-0.681	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccccc2CN2CC[C@H](O)C2)C1=O	541985348	XONDZAXGSRRUFI-INIZCTEOSA-N	400.435	-0.154	30	20	HBED	
CS(=O)(=O)CCn1c(=C(C#N)C#N)sc(=Cc2ccc([N+](=O)[O-])cc2)c1=O	729673049	RUNBOKHLWCLYIV-UHFFFAOYSA-N	404.429	-0.111	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cc([N+](=O)[O-])cc(S(C)(=O)=O)c2)CC1	733149556	KFZZURPOTPVIGT-UHFFFAOYSA-N	422.463	-0.104	30	20	HBED	
Cc1cc(C(=O)NS(=O)(=O)c2cccc(C#N)c2)nc2c1c(=O)n(C)c(=O)n2C	739143480	PKWIRSBKXJNJNJ-UHFFFAOYSA-N	413.415	-0.069	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@@H](NC(=O)CCn2cc(S(N)(=O)=O)cn2)[C@H](C#N)C1	757586110	CAVKOZAZMHGLEA-DGCLKSJQSA-N	412.472	-0.204	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCCOC(C)C)sc(=Cc2ccnn2C)c1=O	758062058	NFKFFRWMILIRQS-UHFFFAOYSA-N	413.503	-0.289	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)[C@H]1CCCO1	793825686	HRCASWDODPWRDK-LSDHHAIUSA-N	422.482	-0.521	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)NC1CN(c2ccc(C(=O)OCC)cn2)C1)[C@H]1CCCO1	809301039	BHJOBTSDSUUXSH-HZPDHXFCSA-N	400.435	-0.140	30	20	HBED	
C#CCN(C)CCCNC(=O)C(=O)Nc1cnn(CC(=O)N2C[C@H](C)O[C@H](C)C2)c1	815860036	VEIMKMBQAPLGIK-IYBDPMFKSA-N	418.498	-0.471	30	20	HBED	
C[C@@H](OC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)C(=O)Nc1cccc(C#N)c1	825369764	CSEFPLGLEPEGHE-LLVKDONJSA-N	410.390	-0.124	30	20	HBED	
CC(C)(C)NC(=O)CNC(=O)COC(=O)CNS(=O)(=O)c1ccccc1C#N	919034209	NEIVYHLELZCOEQ-UHFFFAOYSA-N	410.452	-0.589	30	20	HBED	
COc1cccc(CC(=O)N2CCN(C(=O)Cn3cc(C#N)c(O)nc3=O)CC2)c1	1597989513	KOMKMLYRAGKWEI-UHFFFAOYSA-N	411.418	-0.257	30	20	HBED	
CN1CC[C@](O)(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CC[C@@](F)(C#N)C2)C1	1618466668	NWKOXKYVZSDGKC-IAOVAPTHSA-N	412.491	-0.311	30	20	HBED	
CN1CCN(C(=O)C2CCN(C(=O)CCn3cc(C#N)c(O)nc3=O)CC2)CC1	1624539496	JWSHJJFQJUSDOE-UHFFFAOYSA-N	402.455	-0.777	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(S(=O)(=O)C4CC4)CC3)CC2)o1	1659467679	SJTQAXFOGBAUPL-UHFFFAOYSA-N	422.511	-0.387	30	20	HBED	
C=C(Cl)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)COC)CC1	1749252185	OKXPZZZPXFOYTN-GFCCVEGCSA-N	420.923	-0.064	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(C(=O)O)ncn3)[C@H]2C1	1785639498	AXHFKTBPBSKQAQ-WSMBLCCSSA-N	416.434	-0.194	30	20	HBED	
CC(C)(C)OC(=O)NC1(C(=O)N2CC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)CC1	1785715186	JSHYJTIDSYNTOS-IBGZPJMESA-N	421.450	-0.038	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)n3cnnn3)C[C@@H]21	1788576383	RYPZLQSEDCZVAZ-OLMNGRFOSA-N	406.487	-0.213	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCS(C)(=O)=O)[C@H]2C1	1791768895	ZWONSYXMJQUJEJ-VGWMRTNUSA-N	400.497	-0.561	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)CS(C)(=O)=O)C2	1793340007	FILCBTSZZXFROR-GVRJEKJASA-N	400.497	-0.705	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnn3c1OCCC3)C2	1793346640	XZSBYBKHHDKQCJ-MPTYRVRUSA-N	402.451	-0.093	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](O)N1CCOCC1)C2	1797648340	AADBLVDYBXLION-STEXWYFWSA-N	407.511	-0.005	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)CCC(N)=O)c2c1	1800518460	SXHBYZIRRQLVCI-IVWMJMPLSA-N	410.434	-0.097	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCNC(=O)c1ccccc1	1801954154	IWFNDOOQCCWRHQ-CWPLJXCYSA-N	413.430	-0.516	30	20	HBED	
CC(C)(C)OC(=O)NCC[C@@H](O)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C#CC(=O)O	1801990847	USWHAPJSAYZYMM-LXTVHRRPSA-N	423.466	-0.012	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812879369	REODHARBGTYGJH-GRDNDAEWSA-N	401.423	-0.378	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)N(C)C)C2)C1	1832448221	SAQLOVKBVKMTOZ-GOSISDBHSA-N	414.528	-0.367	30	20	HBED	
Cc1cc2nnc(C(=O)N3CCOC[C@]4(CN(C(=O)CC#N)CCO4)C3)c(C)n2n1	1834760449	NAPVQFNQKSQJQK-IBGZPJMESA-N	413.438	-0.275	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)c3cc(O)nc(O)c3)CC2)CC1	1834988083	CHXKVMGVPDGYDY-UHFFFAOYSA-N	416.434	-0.234	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)Cn4cc([N+](=O)[O-])cn4)C3)C2)CC1	1835341319	WUATYWDYOVWHCL-SFHVURJKSA-N	418.410	-0.449	30	20	HBED	
C[C@@H](C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1)N1C[C@H]2C[C@H]2C1	1835678221	QZKPEYWVYXDVKS-YESZJQIVSA-N	416.522	-0.014	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CC[C@H](N)C(N)=O)CCO2	1835750420	WJIMKYNPKWQNTQ-JXFKEZNVSA-N	408.499	-0.771	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCN(C)CC3)CCO2)C1	1836677238	XASWLDRGAODUGD-CRAIPNDOSA-N	400.545	-0.992	30	20	HBED	
CC(=O)O[C@@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)C(C)C	1837223861	DOSMCCSSNIRSRM-MJGOQNOKSA-N	410.423	-0.882	30	20	HBED	
CC(=O)NCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cccc(C#N)c1)CCO2	1838908117	IKEQOJIXFJCGCE-FQEVSTJZSA-N	400.435	-0.236	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CCOC[C@@]3(CN(C(=O)COCCO)CCO3)C2)c1	1839196485	YCCAPDMVAPIVPP-HXUWFJFHSA-N	421.425	-0.224	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)CNC(=O)OC)CCO2)C1	1840320689	VWGDQWDVRLFGQU-IFXJQAMLSA-N	413.471	-0.628	30	20	HBED	
C[C@H]1CN(C(=O)[C@@H](C)n2cnc(C#N)n2)[C@H](C)CN1C(=O)[C@H](C)n1cnc(C#N)n1	467472740	PPWRAHJQOVFYFS-KPWCQOOUSA-N	410.442	-0.117	30	20	HBED	
N#Cc1cnn(-c2ccc(C(=O)N3CCN(C(=O)C(=O)NC4CC4)CC3)cc2)c1N	524296155	JBCCZXKJIFHLLA-UHFFFAOYSA-N	407.434	-0.111	30	20	HBED	
Cc1ccc(C=c2sc(=C(C#N)C(=O)[C@H]3CCOC3)n(CC(N)=O)c2=O)s1	547961900	YGTOEDPOEGBJEJ-NSHDSACASA-N	403.485	-0.126	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)N2CC[C@H](Oc3ccc(C#N)cn3)C2)n(C)c1=O	553243955	FZDUYSVLGVAYLC-AWEZNQCLSA-N	423.433	-0.230	30	20	HBED	
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)NCCNS(=O)(=O)Cc1ccon1	573720525	AEBSIZPEINDUJZ-JSGCOSHPSA-N	400.457	-0.692	30	20	HBED	
Cc1nc2n(n1)CCN(C(=O)C(=O)N[C@@H]1CCN(Cc3ccc(C#N)cc3)C1=O)C2	588870451	KYZSAFGDNFHQTP-MRXNPFEDSA-N	407.434	-0.282	30	20	HBED	
CCn1cc(N=C2S[C@H](CC(=O)NC)C(=O)N2CCCNS(C)(=O)=O)cn1	726110363	GOQOYTPQDNZWNO-GFCCVEGCSA-N	416.529	-0.090	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)N(CCC(N)=O)c2ccc(F)cc2)CC1	728573446	WLBBBJAMTDWMHD-UHFFFAOYSA-N	403.458	-0.599	30	20	HBED	
Cc1cccc2c(=O)n(CC(=O)[C@H](C#N)C(=O)N3CCS(=O)(=O)CC3)cnc12	732911322	ZQWFJAPZMDQLJG-AWEZNQCLSA-N	402.432	-0.329	30	20	HBED	
COCCN(C(=O)C/N=C1/NS(=O)(=O)c2ccccc21)[C@@H]1CCS(=O)(=O)C1	733365138	ZWCHMPZUTHENCI-GFCCVEGCSA-N	415.493	-0.613	30	20	HBED	
C[C@@H](CC(=O)OCc1cc(=O)n(C)c(=O)n1C)/N=C1/NS(=O)(=O)c2ccccc21	745496624	NNAKOYOJTSPOHM-NSHDSACASA-N	420.447	-0.356	30	20	HBED	
C#CCN1CCN(C(=O)CN2CCN(S(=O)(=O)c3c(C)noc3C)CC2)CC1	746500246	VMUCMXVVRGFGJE-UHFFFAOYSA-N	409.512	-0.625	30	20	HBED	
C/N=C(/NCCN1CCOCC1)NCCN(C)S(=O)(=O)c1ccc(F)cc1	849106330	IVXLYFZRRPEFTB-UHFFFAOYSA-N	401.508	-0.057	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2ccc(S(C)(=O)=O)cc2)c(=O)n1CCOC	918172769	GEDYPZXZSMXVTE-UHFFFAOYSA-N	421.500	-0.791	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCCN(CC(=O)NCC)CC2)c1	920456055	PJUIBAWCXVILLG-UHFFFAOYSA-N	406.508	-0.118	30	20	HBED	
C=C[C@@H]1OCC[C@H]1C(=O)N1[C@H]2CC[C@@H]1C[C@H]2NC(=O)CN1C(=O)C(=O)N(C)C1=O	1006544583	KVSCNZMWYQIADV-POQQGIQPSA-N	404.423	-0.754	30	20	HBED	
Cc1nc(C#N)c(N2CCC(C(=O)N[C@@H](C)C(=O)N3CCS(=O)(=O)CC3)CC2)o1	1116758018	NLTIDVMUUDSXTQ-LBPRGKRZSA-N	423.495	-0.167	30	20	HBED	
CNC(=O)CNC(=S)NN=Cc1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1Cl	1318398587	WOFFNUSKCMXGBP-SECBINFHSA-N	406.921	-0.251	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(CCN(C(=O)CN3C(=O)CSC3=S)C2)C1	1785547303	WQXWFMWGULXEID-BONVTDFDSA-N	403.551	-0.005	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C3(C#N)CCC3)C[C@@H]21	1788475440	PJXMOXKZVJRJPE-RZLSGREXSA-N	408.455	-0.276	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C3=NNC(=O)C3)[C@H]2C1	1788557338	RFHLMPPCCOVCFQ-YDHLFZDLSA-N	406.439	-0.649	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNC(=O)c1cc(C)on1	1797826379	ZUCZPNKKYTYCBI-AFIMGQEJSA-N	420.466	-0.106	30	20	HBED	
O=C(C/N=C/c1ccco1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCn1ccnn1)C2	1797839010	BLKZUGBHVITSKT-VCENASEYSA-N	400.439	-0.030	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](N)CCC(N)=O)CCO2)C1	1835561191	YJWZVSQRSKMICS-LLGFUMIMSA-N	422.526	-0.196	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@]2(COCCN(C(=O)c3nc[nH]n3)C2)C1	1837562730	OITDKVJSKROCGB-NXFFSXPPSA-N	402.411	-0.413	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H]4CCC(=O)NC4)C3)C2)c1	1838733106	NPMYQWDEIWHUSU-FOIQADDNSA-N	415.450	-0.517	30	20	HBED	
C[C@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1)N1CCN(C)CC1	1839101887	VQWOEMNARNKXJY-UTKZUKDTSA-N	421.542	-0.372	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccnc3Cl)C2)C1	1840040452	LWNHXIVCPLPUSL-SFHVURJKSA-N	407.810	-0.107	30	20	HBED	
CC(C)(C)n1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)n1	1840041140	UESFBWKOCPHBNU-HXUWFJFHSA-N	418.450	-0.204	30	20	HBED	
C=CCNC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1	15035757	BCVHMYSOJYZUDR-CYBMUJFWSA-N	416.525	-0.669	30	20	HBED	
CCn1cc([C@H]2CS(=O)(=O)CCN2S(=O)(=O)N(CCC#N)CCOC)cn1	410424025	QNQKYEXPRILMSB-OAHLLOKOSA-N	419.529	-0.219	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)N[C@@H]3CCC(=O)NC3=O)n2)c(Cl)c1	440482281	AYKKCLVCWUMYES-LLVKDONJSA-N	400.782	0.257	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(C(=O)OC)c(F)c2)CC1	475711927	XSDRMYHYZVFCOK-UHFFFAOYSA-N	406.414	-0.003	30	20	HBED	
CNC(=O)CN1CCC(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	480289843	NVAGLCZXFSHKKS-ZDUSSCGKSA-N	407.496	-0.448	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(Cc3cccc(F)c3)C(=O)C2)C1=O	525100925	STRRWCODZYGQID-UHFFFAOYSA-N	402.382	-0.027	30	20	HBED	
Cc1ccc(C=c2sc(=C(C#N)C(=O)NC3CCCC3)n(CC(N)=O)c2=O)nc1	531884073	CFMGMEKJOVGLIS-UHFFFAOYSA-N	411.487	-0.340	30	20	HBED	
CC#CC[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)O	541929048	GFGTYCYMLVPQNG-HNNXBMFYSA-N	416.477	-0.148	30	20	HBED	
CS(=O)(=O)N1CCN(CCNC(=O)C(=O)Nc2ccc(Cl)c(C#N)c2)CC1	609811777	RWFHLNMATQSMDK-UHFFFAOYSA-N	413.887	-0.156	30	20	HBED	
N#CCc1ccc(OC[C@H](O)CN2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1	613244858	AIWJYWCLSNWSTA-GOSISDBHSA-N	416.478	-0.505	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)CC1	728535650	BZEFRRJKCLDKKH-FOIQADDNSA-N	403.483	-0.619	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)NCc2c(OC)cc(OC)cc2OC)CC1	728570409	CJQRUUNDZIZWJY-UHFFFAOYSA-N	418.494	-0.304	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CNC(=O)c2ccc(OC)c(OC)c2)CC1	728608863	UDDVRKYQPCHHRI-UHFFFAOYSA-N	402.451	-0.673	30	20	HBED	
O=C(NCCN/C(O)=C1\N=CC=CC1=O)NC[C@@H](O)COc1ccc2c(c1)OCO2	732468265	JHIGOXREBVBOES-PFFGMESJSA-N	418.406	-0.019	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cccc(OC)n2)c(=O)n1CCOC	790422261	RAYNFDFELAYVHU-UHFFFAOYSA-N	400.460	-0.235	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CC[C@@](C(=O)OC)(C(F)(F)F)C2)c1=O	795685600	BUVBAOSIAAHYGG-MRXNPFEDSA-N	418.372	-0.071	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)C(=O)NC(C)C)CC2)c1	914831643	QCMNTMBANGVIGD-UHFFFAOYSA-N	420.491	-0.593	30	20	HBED	
CN[C@H](CC(=O)N1CCO[C@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1)C(=O)O	1779016298	CJSRJXFGTVVCDH-QZLSCGPGSA-N	409.487	-0.649	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1nn[nH]c1C(F)(F)F)CCO2	1783566796	JBBSSOAIXAJGEH-CQSZACIVSA-N	401.301	-0.645	30	20	HBED	
COC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783567264	LQNMUOBURHQQOA-BXTJHSDWSA-N	404.419	-0.340	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](CC)NC(N)=O)C[C@@H]21	1788572659	MVJLWIIMUVBFEK-QMHWVQJVSA-N	410.515	-0.014	30	20	HBED	
CNC(=S)NCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797742261	OOYUNAJDGXMIAP-XVAHYZHKSA-N	424.571	-0.468	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)[C@@H]3CNC(=O)C3)c2c1	1800526539	UDGXSVLPONSJST-FLTUCWPJSA-N	422.445	-0.226	30	20	HBED	
CC(=O)Nc1cccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)n1	1800773918	WGXKBZKZCAINLW-IVWMJMPLSA-N	400.391	-0.669	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@]2(COCCN(C(=O)c3cnc(O)nc3O)C2)C1	1831215634	PDSCKZFKJKVDTI-LJQANCHMSA-N	402.407	-0.629	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CNC(=O)O3)CCO2)C1	1831570874	PNSZOJZAXUZMKD-CKFHNAJUSA-N	411.455	-0.876	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CCNC(=O)c3ccc[nH]3)CCO2)C1	1832880226	DAMOKLHGRKIBPO-AUUYWEPGSA-N	424.523	-0.091	30	20	HBED	
CS(=O)(=O)c1cncc(C(=O)N2CCOC[C@]3(CN(C(=O)CC#N)CCO3)C2)c1	1834755968	GFLOGYONNGDNNZ-SFHVURJKSA-N	422.463	-0.531	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3)C2)C1	1835673921	BINRJOYFLDTTRG-MGPUTAFESA-N	421.498	-0.997	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3nnc(C)o3)C2)C1	1837398009	ZMWDXXKNHOFHJU-QRWLVFNGSA-N	422.482	-0.050	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cccnn3)CCO2)C1	1837870261	DFBLCQMVNYJIEL-HXUWFJFHSA-N	416.482	-0.172	30	20	HBED	
C=C(C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3nccn3)CCO2)C1)C(F)(F)F	1839237946	LCWJBYKRGPPBCG-OAHLLOKOSA-N	403.361	-0.147	30	20	HBED	
COCCn1nccc1C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)S)CCO2	1840160559	LJQKOPJWOVWCFK-KDOFPFPSSA-N	412.512	-0.082	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3cnn(C)c3)CCO2)C1	1840465229	LRKYGVVQIJFGPY-LAUBAEHRSA-N	420.510	-0.008	30	20	HBED	
CCNC(=S)NCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840815356	LBELDBIGJFPDME-LJQANCHMSA-N	423.539	-0.379	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1	409500513	KDBJLNFHQPQUQE-INIZCTEOSA-N	401.533	-0.278	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NCCN1CCN(C(=O)C2CCC2)CC1	409509766	XZHHMBGEVGTLDU-UHFFFAOYSA-N	401.533	-0.373	30	20	HBED	
CN(C)C(=O)Cn1cnc(NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)n1	460339475	CKTYREGWPDLANY-UHFFFAOYSA-N	405.440	-0.503	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)N[C@@H]3CCCN(S(C)(=O)=O)C3)CC2)c1C#N	472101575	HKDCLCDLHPBJTK-CQSZACIVSA-N	409.516	-0.144	30	20	HBED	
CN(C[C@H](O)CN1CCOCC1)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	488283148	SPQLBTYAQFARSC-RBUKOAKNSA-N	415.494	-0.006	30	20	HBED	
Cn1c(N)c(C(=O)CN2C[C@@H](C#N)[C@]3(C2)C(=O)Nc2ccccc23)c(=O)n(C)c1=O	513671688	KYKGRDPBRRSCPQ-GIPWTMENSA-N	408.418	-0.806	30	20	HBED	
Cn1c(NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])c(C#N)c(=O)n(C)c1=O	523975815	TXWSKYASFUZRLQ-UHFFFAOYSA-N	408.396	-0.746	30	20	HBED	
C=CCN(CC=C)C(=O)[C@H](C)N1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	532706015	LLUVLOZKNINQFX-DLBZAZTESA-N	412.556	-0.504	30	20	HBED	
CN1CCN(C)[C@@H](CNC(=O)C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)C1	588225335	LIAQCXQEJYHKDP-HNNXBMFYSA-N	415.498	-0.566	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N(CCN2CCOCC2)CC(=O)OC)c1	731881180	FOQKNCDQVNXWKC-UHFFFAOYSA-N	423.491	-0.455	30	20	HBED	
CSCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccn(C)c2)c1=O	763465532	JCRZJNXXHWZDMA-UHFFFAOYSA-N	418.544	-0.027	30	20	HBED	
C#CCN=c1nc(N2CC[S@](=O)C[C@@H](C)C2)[nH]c(N2CC[S@](=O)C[C@H](C)C2)n1	804650923	ZUBLSRFLWJIWTG-XDFGQFKPSA-N	424.596	-0.252	30	20	HBED	
CN(C)c1c(C=NNS(=O)(=O)c2ccccc2[N+](=O)[O-])c(=O)n(C)c(=O)n1C	807975125	GZQAWANEJDARDL-UHFFFAOYSA-N	410.412	-0.629	30	20	HBED	
COC(=O)CNC(=O)CNC(=O)[C@@H](CC(C)C)/N=C1/NS(=O)(=O)c2ccccc21	818981120	RACANLZBZTZAGF-CYBMUJFWSA-N	424.479	-0.455	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)Cn3ccncc3=O)CCO2)C1	1778972327	BQGVGYBQYXQOAQ-MGPUTAFESA-N	404.467	-0.354	30	20	HBED	
CN(CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC1CC1)C2)C(=O)C(=O)O	1781538928	CAELPIAUBDDKSJ-FOIQADDNSA-N	405.451	-0.543	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CS(C)(=O)=O)[C@H]2C1	1786647621	VUJJKYOXASMJEO-AJNGGQMLSA-N	402.513	-0.416	30	20	HBED	
NC(=O)[C@H](N)CCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C/N=C/c3ccco3)C[C@@H]21	1786891278	LHJPLXPHQBPLLA-QXOQZKQASA-N	419.482	-0.729	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCNC(=O)C1)C2	1795602309	HGWNSYXWWYEFDT-PNBKFKSVSA-N	405.499	-0.616	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2)c1cc(O)n[nH]1	1795692867	OHLBAVGZLHGKNI-NLGHPRIMSA-N	407.427	-0.153	30	20	HBED	
COc1cc(C#N)cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@@H](C)NC=O)C3)c1	1798579025	WIXSYYHILUSMDI-GMLZMKKNSA-N	400.435	-0.095	30	20	HBED	
C#CCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](O)CNC(=O)OC(C)(C)C)C2	1802016338	BRIYMCVLVHKKNS-JYYAWHABSA-N	409.483	-0.125	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2CCN(C(=O)CN3C(=O)CNC3=O)[C@H]2c2cccnc2)CC1	1806839911	ATYUAMBTIREVSG-YOEHRIQHSA-N	410.434	-0.057	30	20	HBED	
C#CCCC(=O)N1CC[C@H](CNC(=O)c2cc(=O)n3[nH]nnc3n2)[C@H]1c1cccnc1	1807949788	DNEJZYMSBLNQTO-RDTXWAMCSA-N	420.433	-0.059	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCNC(=O)C3)C2)C1	1832462174	CYSVMKZBULUPDO-DNVCBOLYSA-N	411.524	-0.112	30	20	HBED	
CC(C)(C#N)C(=O)NC1CCN(C2CCN(C(=O)CN(CCO)CCO)CC2)CC1	1833148207	RAIXMHZXGPTQSG-UHFFFAOYSA-N	423.558	-0.606	30	20	HBED	
C=CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)CC[C@H](N)C(N)=O)CC2)CC1	1833474218	ZRNLWRBPXGXFPE-YJBOKZPZSA-N	423.558	-0.258	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)c4ccc(O)nn4)CCO3)C2)CCC1	1833837645	HYCJUEFTNXIZBZ-LJQANCHMSA-N	401.423	-0.054	30	20	HBED	
CC(C)(C#N)C(=O)N1CCC(N2CCC(NC(=O)CC[C@H](N)C(N)=O)CC2)CC1	1834731860	BWOSPAJEIAMWQP-INIZCTEOSA-N	406.531	-0.299	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCOCC3)CCO2)C1	1835392691	FRYOQODGAOQTOJ-PXNSSMCTSA-N	411.499	-0.634	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCCC3=O)CCO2)C1	1835405850	POOWZAQDSFDQGZ-OXJNMPFZSA-N	407.467	-0.897	30	20	HBED	
Cc1cc(C(=O)NCC(=O)N2CCO[C@]3(COCCN(C(=O)CCC#N)C3)C2)no1	1837547239	XOGNTPCUVRNZJN-IBGZPJMESA-N	419.438	-0.527	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)CSCC(=O)O)C3)C2)c1	1838741846	DVLVYVPVQZVDMQ-GOSISDBHSA-N	422.463	-0.226	30	20	HBED	
CCOC(=O)O[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044253	AQKXRRIXWIYJMW-ACJLOTCBSA-N	412.395	-0.908	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=C/c3cnc[nH]3)CCO2)C1	1840341414	NHDKZKRTADROMJ-ZABPZDLMSA-N	402.451	-0.082	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CCO1	409527192	FTFKPCMSEWIZNZ-INIZCTEOSA-N	414.509	-0.397	30	20	HBED	
CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1c(F)cc(C#N)cc1F	467143444	FFYOYSCKSVCWJF-JTQLQIEISA-N	407.420	-0.240	30	20	HBED	
CCn1c(=C(C#N)C(=O)NCCCOC)sc(=Cc2cccc(OC)n2)c1=O	479359508	BSLPJFYCGPQMFB-UHFFFAOYSA-N	402.476	-0.011	30	20	HBED	
C[C@H](Oc1ccccc1C#N)C(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	514496618	NGZFWYSKIHIZPU-HNNXBMFYSA-N	400.435	-0.145	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCN(C(=O)C(=O)Nc2ccn(-c3cccc(F)c3C#N)n2)C1	542841776	YIVWGIHWJXETRL-LLVKDONJSA-N	420.426	-0.028	30	20	HBED	
N#Cc1cc([N+](=O)[O-])c(N2CCN(CCO)CC2)cc1N1CCN(CCO)CC1	555898555	CPEMOMZDIICGLR-UHFFFAOYSA-N	404.471	-0.305	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(S(=O)(=O)Cc1ccc(C#N)cc1)C2	582144337	IDQJQPSVVBOJGI-UHFFFAOYSA-N	404.452	-0.650	30	20	HBED	
CNC(=O)CCN(C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	609029952	UCZSEZXLLFIGAB-UHFFFAOYSA-N	407.496	-0.541	30	20	HBED	
N#Cc1c(N)n[nH]c1CCCNC(=O)N=c1ccn(CC(=O)N2CCOCC2)[nH]1	609931401	MEYDNXDFCVZWOD-UHFFFAOYSA-N	401.431	-0.905	30	20	HBED	
CS(=O)(=O)CCOCCNC(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21	741717210	AJVDZPAEEPHIHO-UHFFFAOYSA-N	417.509	-0.317	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC[C@@H](S(=O)(=O)NC)C1)c1cc[nH]n1	772278966	PBUVIZSMMIGXLT-LLVKDONJSA-N	401.445	-0.766	30	20	HBED	
Cc1ccc(C(=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1C#N	799634834	HDFVYQMGZOOHJX-KRWDZBQOSA-N	404.492	-0.072	30	20	HBED	
COc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)C(=O)NCC(=O)NCC#N	807400861	GGIVEBPZUHVXOW-UHFFFAOYSA-N	422.341	-0.317	30	20	HBED	
C=CCn1nnn(CN2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)c1=S	921045822	NALSDZIGTYSYCX-LBPRGKRZSA-N	422.558	-0.913	30	20	HBED	
O=C(CCN/C(O)=C1/N=CC=CC1=O)NCCS(=O)(=O)N1CCSCC1	1323101942	RZWATPOPNDWUTO-PFONDFGASA-N	402.498	-0.602	30	20	HBED	
CSc1nc(O)c(C(=O)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)cc1C#N	1337629078	KPUGEJPPCXVMHZ-UHFFFAOYSA-N	417.447	-0.186	30	20	HBED	
N#Cc1c(NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)nc2n1CCS2	1338793221	JCSXPHQNGPMSSM-SECBINFHSA-N	408.465	-0.036	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(CCN(C(=O)CN3CCN(C(C)=O)CC3)C2)C1	1778352869	KROPXANJIZBTPW-FQEVSTJZSA-N	424.567	-0.100	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@@H](C)S)C2	1779200509	IVLNEPUDFFYNID-ALYFQZSWSA-N	403.501	-0.117	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)/C=C1\C(=O)Nc3ccccc31)CCO2	1783564162	HEWQVXDDLTZJOM-FWZXEQAJSA-N	409.398	-0.060	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3Cc4ccccc4CN3)C[C@@H]21	1791075760	WLGHXWTUUKKZJC-OKYOBFRVSA-N	411.458	-0.231	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1CCOCC1)C2	1792485466	KJTPKNIHWZFJGW-YGHZTVRRSA-N	420.510	-0.843	30	20	HBED	
O=C1CC[C@@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/O[C@H]2CCCCO2)C3)CN1	1792580979	YBWKBOXFUCJPFN-JZXCRQHLSA-N	422.482	-0.369	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CNCP(=O)(O)O	1795965982	YNOVONXOPCXVJV-BTTYYORXSA-N	417.399	-0.141	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@H]1CCCCO1	1797816920	VLLFDWNVYKFNND-ILNKXCFCSA-N	410.471	-0.370	30	20	HBED	
C[C@@H](CS(C)(=O)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C#N)c[nH]1	1798690926	NWYQKOBEBHDUBZ-ZIEJDFEHSA-N	408.480	-0.230	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)NC[C@H]1CCN(C(=O)C(O)O)[C@@H]1c1cccnc1	1810358867	UONONZBIZRXSTP-RPRMUZMJSA-N	406.439	-0.073	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCN3CCCC3)C2)C1	1831404258	LLKJXSKXWDWUMA-WIYYLYMNSA-N	407.511	-0.033	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(CN(C(=O)c4ccc(O)nn4)CCO3)C2)c1	1833834024	HKWZHTUHBPTLRS-IBGZPJMESA-N	412.406	-0.234	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc4n(n3)CCNC4=O)CCO2)C1	1834564651	GBKQYIJZSSKWBX-SGTLLEGYSA-N	423.495	-0.985	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CCC(N2CCC(NC(=O)CCC#N)CC2)CC1	1834605001	SSWSHHSZGXTYJB-KRWDZBQOSA-N	409.487	-0.074	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@@H]2CCC(=O)N2)CCO3)c1	1835124955	SSGNTPRXBUQSGJ-LIRRHRJNSA-N	401.423	-0.765	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(CN(C(=O)CCN(C)C)CCO2)C1	1835388626	ZSFDXFNNHMUSMH-FQEVSTJZSA-N	411.499	-0.096	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1nccc3[nH]ccc13)CCO2	1836447909	HZVIZPHTTHCTSX-HXUWFJFHSA-N	412.402	-0.279	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1837375930	URFLQTVVPASEEU-KUHUBIRLSA-N	409.487	-0.300	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)N1CCN(C)CC1)CCO2	1839105557	YZMXFKPWQRPAIC-WIYYLYMNSA-N	406.527	-0.508	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(CC#N)cc3)C2)C1	1839164871	XJTURVABZIWPLU-IERDGZPVSA-N	414.462	-0.043	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)n3cnnn3)CCO2)C1	1840479675	DNZDHJPOCBOTTQ-XJKSGUPXSA-N	414.413	-0.098	30	20	HBED	
COC(=O)[C@@H](c1cccc(C#N)c1)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	434677452	WSMYDFMWYLCGMU-GOSISDBHSA-N	421.523	-0.118	30	20	HBED	
N#C[C@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CCO1	436136363	ZXRTWBOKOAWMEH-HNNXBMFYSA-N	423.451	-0.348	30	20	HBED	
COc1ccc(S(=O)(=O)NCCn2cnc(C#N)n2)cc1[C@]1(C)NC(=O)NC1=O	511397408	WMKRGBGHHHDDLM-INIZCTEOSA-N	419.423	-0.809	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC[C@H](n4cc(CO)nn4)C3)CC2)o1	559306114	FZUZBKQYMJYSBZ-INIZCTEOSA-N	414.470	-0.076	30	20	HBED	
CS(=O)(=O)NC1CC(NC(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)C1	589422043	ZDPJWQLDBQXALH-UHFFFAOYSA-N	403.424	-0.726	30	20	HBED	
Cn1c(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)c(C#N)c(=O)n(C)c1=O	609574922	VHGLMEBYFQGSFA-UHFFFAOYSA-N	419.467	-0.824	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCCS(=O)(=O)NCc2ccccc2)C1=O	623221876	SOTSLDBSZYXCLU-UHFFFAOYSA-N	408.436	-0.801	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccsc2)c(=O)n1CCS(C)(=O)=O	729673150	FHJOAVAMRADJMW-UHFFFAOYSA-N	423.541	-0.179	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)N[C@@H](C)COC)sc(=Cc2ccn(C)c2)c1=O	763460582	KMMXFEAOACYTLP-AWEZNQCLSA-N	418.519	-0.061	30	20	HBED	
CCOC(=O)C(=O)N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	765568180	MTOANDHBKARINQ-ZDUSSCGKSA-N	422.463	-0.541	30	20	HBED	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)NC(=O)N[C@@H]1CCS(=O)(=O)C1	916440399	WXUJOAQHGOXDHW-DGCLKSJQSA-N	409.420	-0.118	30	20	HBED	
CCNC(=O)CNC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1	918244912	IUSHFPFVRLSRPZ-STZFKDTASA-N	409.468	-0.310	30	20	HBED	
C=CCN(CC=C)C(=O)CN1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	920409194	VTUOOHPLEDQTLP-HNNXBMFYSA-N	405.542	-0.679	30	20	HBED	
N#Cc1cn(CCC(=O)N[C@H]2CCCN(CCN3CCOCC3)C2)c(=O)nc1O	1175933177	PDUJLEFIOJWPCA-INIZCTEOSA-N	404.471	-0.877	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCS(=O)(=O)C[C@H]2C(=O)OC)c1	1336705962	NMZWJTSZUIETCZ-AWEZNQCLSA-N	414.461	-0.990	30	20	HBED	
CS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1505144854	MVLYOOZIVVVTED-KGLIPLIRSA-N	407.500	-0.550	30	20	HBED	
CN(CCNS(C)(=O)=O)c1nnc(-c2ccc(C#N)cc2)n1Cc1nncn1C	1729543197	XTISWVJCNXNJRY-UHFFFAOYSA-N	415.483	-0.021	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1CCC(=O)N(C)C	1741927846	WLXDGKGJFRGOIZ-XHDPSFHLSA-N	401.468	-0.191	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)c3nccnc3C(N)=O)C2)C1	1779872889	HGVCTSNLPDBGDI-BFUOFWGJSA-N	403.439	-0.390	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1cc(O)cc([N+](=O)[O-])c1)CCO2	1783563349	OTVUVWDYLPGZRI-SFHVURJKSA-N	403.347	-0.168	30	20	HBED	
C=CCOCCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCNC3=N)[C@H]2C1	1786839591	MBGQMXRPDFDVNI-ULQDDVLXSA-N	407.515	-0.211	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCOC3=O)C[C@@H]21	1786857220	CZSRGPCJPAXOIX-JYJNAYRXSA-N	421.498	-0.300	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CC(c2ccccc2)=NO1	1793281039	MVCSQCWYGINUAZ-MQJTVSLUSA-N	411.414	-0.143	30	20	HBED	
O=C(C[C@H]1NC(=O)NC1=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#Cc1ccccc1)C2	1793942425	UBFXIZODWIAFDH-YYAJDYIMSA-N	410.430	-0.774	30	20	HBED	
COc1nn(C)cc1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1794579844	LWNOGVMAOPLAKZ-MIFYACCESA-N	418.498	-0.086	30	20	HBED	
CC[C@@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795597303	CRRBWISMOXVJRE-YYIAUSFCSA-N	407.515	-0.227	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CCC(=O)N1C	1799369680	ISBFXWRGAUUJTJ-BCKVSAPPSA-N	404.467	-0.945	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@@]2(CN(C(=O)CNC(=O)N(C)C)CCO2)C1	1830048891	OGPRCTKUQKZGBR-QGZVFWFLSA-N	418.441	-0.075	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)C(OC)OC)CCO2)C1	1831033015	CBTFBASGTSUALO-AUUYWEPGSA-N	400.472	-0.365	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)nc(O)c3)C2)C1	1831394143	XKPBWEQAJAVBMY-VLIAUNLRSA-N	419.434	-0.399	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cn(C)nc3C)CCO2)C1	1831867306	IDLCDOCZJYFDKM-JXFKEZNVSA-N	404.467	-0.163	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@](C)(O)C(F)(F)F)CCO2	1832149659	BMXAVNIORTYUPR-COXVUDFISA-N	422.400	-0.206	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C3=NN(C)C(=O)CC3)CCO2)C1	1832370117	CYSQIFLFFWJTJN-FOIQADDNSA-N	422.482	-0.358	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCc1ccccn1)CCO2	1833190675	OQVOYSLNSGKVQV-HXUWFJFHSA-N	401.419	-0.441	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(O)n[nH]1)CCO2	1835849000	GXTCQOFEBIDNSR-LLHWWHOWSA-N	419.438	-0.956	30	20	HBED	
Cc1nnc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)c4cc(C#N)c[nH]4)C3)C2)o1	1836025402	KQLUAPARTVFXHB-IBGZPJMESA-N	414.422	-0.110	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837446739	OCQREDKGGCWDFS-YYSLLMGBSA-N	423.514	-0.561	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3c[nH]c(=O)cn3)CCO2)C1	1838638065	GIKFWLUXLXRNSY-MGPUTAFESA-N	420.466	-0.587	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1)n1cnnn1	1838742198	WQZWCFKFBAYEPA-UGSOOPFHSA-N	414.426	-0.796	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1839878492	BDDNFRDMOBEIPG-YJYMSZOUSA-N	403.439	-0.519	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)CC(C)=O)CCO2	1840126495	DQRZMDXDFCIARK-GLPQSPQZSA-N	421.494	-0.084	30	20	HBED	
CCNC(=O)COc1ccc(CNS(=O)(=O)N2CCO[C@H](C#N)C2)cc1OC	409563286	QMFLSPAXFAIWRJ-CQSZACIVSA-N	412.468	-0.231	30	20	HBED	
COc1cc(C#N)ccc1S(=O)(=O)N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1	466740484	BWWJDIMJCRHYAA-UHFFFAOYSA-N	420.451	-0.782	30	20	HBED	
CC(C)(C(N)=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1	467458159	OAAKYNJFPJZBOW-UHFFFAOYSA-N	407.496	-0.100	30	20	HBED	
COC(=O)CCN1CC[C@@H](NC(=O)N2CCN(c3cc(C#N)ccn3)CC2)C1=O	499497511	AAUMGPRUOGCHIW-OAHLLOKOSA-N	400.439	-0.051	30	20	HBED	
C[C@H](O)C(=O)N1CCN(CC(=O)N2CCN([C@@H](C#N)c3cccs3)CC2)CC1	539493230	JWYMKEYIMQDWQV-HOTGVXAUSA-N	405.524	-0.018	30	20	HBED	
C[C@H](CN1CCOCC1)NC(=O)C(=O)NC1CCN(c2ccc(C#N)cn2)CC1	585719002	BESSUHGUOVEBFV-OAHLLOKOSA-N	400.483	-0.125	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)cc2)c(=O)n1CC(N)=O	608911530	IEYJEAMZZMSPHY-UHFFFAOYSA-N	400.460	-0.567	30	20	HBED	
CCOC(=O)[C@@H](CO)NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	611856985	CPCNDVMWLFSBCD-MRXNPFEDSA-N	409.464	-0.001	30	20	HBED	
CN1CCN(S(=O)(=O)c2ccc(NN=C3CCCS(=O)(=O)C3)nc2)CC1	731924002	NXGVDZTYSPWQRD-UHFFFAOYSA-N	401.514	-0.006	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)N[C@H](C)COC)sc(=Cc2cnn(CC)c2)c1=O	732562020	YKHFLMBBRPUSKM-CYBMUJFWSA-N	401.492	-0.034	30	20	HBED	
COC(=O)[C@@H](OC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)c1cccc(C#N)c1	751636340	RSOGZFIOWQNFQG-HNNXBMFYSA-N	411.374	-0.237	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)Nc2ccsc2C(=O)OC)CC1	761025577	VYBRANKFVZNLED-UHFFFAOYSA-N	400.482	-0.442	30	20	HBED	
C#CCN(C(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)C1CC1	784921134	VSJAPUSENKYPLF-UHFFFAOYSA-N	404.448	-0.630	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC(CNC(=O)C(F)(F)F)CC2)C1=O	799022390	GIBNWWVIAUWKKM-UHFFFAOYSA-N	404.345	-0.120	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CNCP(=O)(O)O	1795962011	KIRDURJNDVEMTP-GJLBMKCESA-N	414.399	-0.792	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCn1ccnn1)C2	1797785089	GGVIVDUXQXNJMM-XEMDLRDOSA-N	415.494	-0.044	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COc1ccc(O)nn1)C2	1799397682	UUTGKFKOLMLJKU-ZUMXRPEOSA-N	421.454	-0.049	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@H](CNC(=O)c2cc(O)nc(O)n2)[C@@H]1c1cccnc1	1808299735	HXNFJHVNAYBSGD-SJCJKPOMSA-N	411.374	-0.310	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@H](CNC(=O)CN2C(=O)C=CC2=O)[C@@H]1c1cccnc1	1813176843	GKZGOFRULZYVDE-XOBRGWDASA-N	410.386	-0.900	30	20	HBED	
C#CCO[C@H](C)C(=O)Nc1cc([C@@H]2CCCCN2C(=O)CN2CC(=O)NC2=O)[nH]n1	1815195157	QMJSMEIYNOPRFX-OCCSQVGLSA-N	416.438	-0.008	30	20	HBED	
CNc1nsnc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1829753635	YSNVHACFUKAVDE-KRWDZBQOSA-N	406.468	-0.046	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@]2(COCCN(C(=O)c3nc[nH]c3[N+](=O)[O-])C2)C1	1831215709	SACVCDBZGQQODP-GOSISDBHSA-N	403.395	-0.199	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@@]2(COCCN(C(=O)c3nc[nH]c3[N+](=O)[O-])C2)C1	1831215710	SACVCDBZGQQODP-SFHVURJKSA-N	403.395	-0.199	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cccn(C)c3=O)CCO2)C1	1831880623	BJPBUPFHQVAVIU-KKSFZXQISA-N	417.462	-0.506	30	20	HBED	
O=C(C[C@@H]1NC(=O)NC1=O)NC1CCN(C2CCN(C(=O)C#CC3CC3)CC2)CC1	1833761894	HTWNNUJELVUMGB-KRWDZBQOSA-N	415.494	-0.431	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC(OC2CCN(C(=O)CC[C@H](N)C(N)=O)CC2)CC1	1836857658	UZFSVHUCBRNTGL-YJBOKZPZSA-N	422.526	-0.384	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3)C2)C1)C(F)(F)F	1839892394	LNPROPSKDOBOJY-BLLLJJGKSA-N	405.373	-0.160	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C(=O)O)ncn3)C2)C1	1840158308	JXGKSBRRTPBBFV-GTNSWQLSSA-N	410.452	-0.437	30	20	HBED	
C[C@H](O)C(=O)N1CCOC[C@]2(CN(C(=O)COc3ccccc3C#N)CCO2)C1	1840820562	WSIGEIUCEGGOSU-YWZLYKJASA-N	403.435	-0.226	30	20	HBED	
O=C1NC(=O)[C@H](CC(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)/C=N/O[C@H]2CCCCO2)N1	1848132563	ZYUWRGPHAUUBNM-KFJFZXRVSA-N	407.427	-0.685	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(C(=O)NCC(=O)OC)cc2)C1=O	116294315	WUEKVWRPOZIAPF-UHFFFAOYSA-N	402.363	-0.495	30	20	HBED	
CCOC(=O)c1cnn(CCC#N)c1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	430059976	MITNXKWUKTXIMT-UHFFFAOYSA-N	410.412	-0.828	30	20	HBED	
Cn1cc(C[C@H](O)C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cn1	468403855	ZUVKVMHZDLIDBP-INIZCTEOSA-N	403.464	-0.272	30	20	HBED	
Cc1cnn(C)c1C=c1sc(=C(C#N)C(=O)Nc2ccccc2)n(CC(N)=O)c1=O	551921303	PVMVZLILSYGMMZ-UHFFFAOYSA-N	422.470	-0.421	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCc3ccc(S(=O)(=O)N(C)C)cc32)C1=O	604301118	MJELYISFHJAPKI-UHFFFAOYSA-N	420.447	-0.197	30	20	HBED	
C[C@H](C(=O)N(C)CCCc1[nH]nc(N)c1C#N)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1	611405995	XCQURLVIMUQEEZ-WMESBKTJSA-N	400.439	-0.195	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)N[C@H]1CCN(CCN2CCOCC2)C1	611581415	GZUYEUNPITXLNF-HNNXBMFYSA-N	404.519	-0.156	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cc(S(N)(=O)=O)cc(C)c2C)CC1	751902661	KPSCYFUASDZYNA-UHFFFAOYSA-N	406.508	-0.152	30	20	HBED	
COC(=O)c1cccc(COC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c1C#N	756155586	HGFRQMIKYMCUMZ-UHFFFAOYSA-N	411.374	-0.165	30	20	HBED	
Cn1cc(S(=O)(=O)NN=C2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n(C)c1=O	771897023	AJCHYLPBCNMAGW-UHFFFAOYSA-N	415.472	-0.251	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)O[C@@H]2CCCN(c3cc(C#N)ccn3)C2)n(C)c1=O	791982478	KMTOMILNYZVKBI-CQSZACIVSA-N	423.433	-0.087	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cccc(C(=O)NCCOC)c2)CC1	795824847	VQRHCGGLTSRQIX-UHFFFAOYSA-N	422.507	-0.882	30	20	HBED	
C#CCn1ccc(CN(CCOC)C(=O)C(=O)NC[C@@H]2CN3CCC[C@@H]3CO2)n1	804053798	MMBHFPCPHZIUOD-QZTJIDSGSA-N	403.483	-0.529	30	20	HBED	
C#CCNc1nc(NC[C@H]2CN(C)CCN2C)nc(NC[C@@H]2CN(C)CCN2C)n1	804446334	DQETYEONTSGPSP-CALCHBBNSA-N	416.578	-0.768	30	20	HBED	
CC(C)(C)NC(=O)CNC(=O)COC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	918817146	JXLZNSSVKJYISL-UHFFFAOYSA-N	410.452	-0.589	30	20	HBED	
Cc1cc(F)cc(C#N)c1S(=O)(=O)N(C)CC(=O)N[C@H]1CCS(=O)(=O)C1	1185397948	XJDBTEZFYSGWOH-ZDUSSCGKSA-N	403.457	-0.070	30	20	HBED	
CN(C)C(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1298010733	PCIUNLAKPXQNHD-HNNXBMFYSA-N	400.487	-0.335	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@@]3(CCN(C(=O)[C@H](O)N4CCOCC4)C3)C2)cc1	1779095797	RXBPJOCWAFITFY-PZJWPPBQSA-N	414.462	-0.348	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)c3cnc4snnc4c3)C2)C1	1780071911	PNMGMNWZSYVCTE-KRWDZBQOSA-N	401.404	-0.382	30	20	HBED	
Cc1ccn2c(=O)c(C(=O)N3CCO[C@]4(CCN(C(=O)C#CC(=O)O)C4)C3)cnc2c1	1783561906	PCCCRXKNFVXBJM-NRFANRHFSA-N	424.413	-0.466	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cnncc3C(=O)O)C[C@@H]21	1784484442	CQIQNPXABAVEHQ-PYTWLRIVSA-N	416.434	-0.194	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)Cn3cncn3)C[C@@H]21	1784486165	YDWJIGYWZUSPLA-ADHGMGHFSA-N	403.483	-0.068	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCCCC1)C2	1792485884	UDGWBIJBOJMBKI-SNFMQTMVSA-N	404.511	-0.080	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2cc(C(=O)O)ncn2)c1	1794368781	USZIVLBTVNVFMW-DRXBFXEBSA-N	410.390	-0.108	30	20	HBED	
CCOC(=O)/C=C/C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1795088326	QCGPYGXBJRSTNO-AQCVZSBXSA-N	406.483	-0.023	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CSc1nc[nH]n1)C2	1799305440	JTDCXZVGMVXIME-YWVIFJGQSA-N	423.495	-0.004	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3oncc3C)C2)C1	1829768705	FUFZJIIBPLZMIZ-BBIZLLLXSA-N	418.450	-0.089	30	20	HBED	
CN1N=C(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC4CC4)CCO3)C2)CCC1=O	1831208189	IEHBMNRHMSMKEA-HXUWFJFHSA-N	402.451	-0.536	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CS(=O)(=O)CC)C2)C1	1831419494	MRXZMFSBWDBCNP-MAUKXSAKSA-N	418.512	-0.531	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](CC)NC(N)=O)C2)C1	1831424979	PVKAXMLNRLFOPX-ZRGWGRIASA-N	412.487	-0.519	30	20	HBED	
N#CCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cccc4c3NC(=O)C4=O)C2)C1	1834760401	BJAANJTVMOUWLK-HXUWFJFHSA-N	412.402	-0.195	30	20	HBED	
C[C@H](CN)C(=O)N1CCO[C@@]2(COCCN(C(=O)COc3ccccc3C#N)C2)C1	1835535796	FMOWSRZHGNPXNW-IIBYNOLFSA-N	416.478	-0.012	30	20	HBED	
Cn1ncnc1C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835673211	YLAHABGKVYLMNB-IBGZPJMESA-N	419.486	-0.833	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(CO)on3)CCO2)C1	1838798659	CBOXFAWFYIYRKL-LIRRHRJNSA-N	409.439	-0.172	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnnn3C)C2)C1	1839223115	MJCFTRLURQCVNY-KDOFPFPSSA-N	408.459	-0.314	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc4c(c3)OCO4)C2)C1	1840042556	ATKKTGDGBULZKV-HXUWFJFHSA-N	416.386	-0.427	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc4ccoc4cn3)C2)C1	1840044775	XATHFNQKZFTGRW-HXUWFJFHSA-N	413.386	-0.014	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)CCn4cncn4)CCO3)C2)CCC1	1840359952	UGSGLJTUWDTUEJ-IBGZPJMESA-N	402.455	-0.182	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN)C2)C1	1840909665	ZXHQLFNRHLMJDS-QRWLVFNGSA-N	424.498	-0.682	30	20	HBED	
Cc1ccc(NC(=O)Cn2c(=O)c(C#N)cn(C)c2=O)cc1S(=O)(=O)N(C)C	11458129	QBEHENPYTCWOLX-UHFFFAOYSA-N	405.436	-0.384	30	20	HBED	
COc1cc(C#N)ccc1OCC(=O)N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1	469882238	SRIKFPJJYWALQF-UHFFFAOYSA-N	414.422	-0.566	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)CN3C(=O)[C@H]4[C@H]5CC[C@@H](O5)[C@@H]4C3=O)CC2)c1C#N	471705264	ITQAXSDXYYZGJO-JHNDHUHGSA-N	412.450	-0.589	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N(C)C[C@H](O)CN1CCOCC1	497033149	CRIBRGKTYRKZNJ-HOCLYGCPSA-N	410.496	-0.623	30	20	HBED	
C=CCN1CC[C@H](N(C)CC(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)C1=O	499993821	BVUKVUGVRLQGPF-BBWFWOEESA-N	413.540	-0.100	30	20	HBED	
C[C@@H](CNC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1)CN1CCOCC1	560886733	KHGJWWJHQZTYIG-INIZCTEOSA-N	400.483	-0.314	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)N[C@H]1CCCC[C@H]1N1CCOCC1	570433676	YBWGFYSZTFRZAA-DLBZAZTESA-N	417.514	0.014	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)Nc1ccccc1-n1ncc(C#N)c1N)c(=O)n2C	590544745	PDFMULMZZAGHKH-UHFFFAOYSA-N	419.405	-0.288	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)C1=O	726043165	KWRCOOWBEDJRSZ-UHFFFAOYSA-N	401.331	-0.280	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CNC(=O)NCc2ccc(F)cc2)CC1	733148583	CZIKLOPRVSWWOP-UHFFFAOYSA-N	403.458	-0.091	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2cnn(C3CCOCC3)c2)CC1	749933029	CTCJYANJDMEOPP-UHFFFAOYSA-N	409.512	-0.320	30	20	HBED	
Cn1cc(S(=O)(=O)NN=C2CCOc3c(F)cc(F)cc32)c(=O)n(C)c1=O	771890869	ISGXUUARNXYAFQ-UHFFFAOYSA-N	400.363	-0.173	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN([C@H]2CCCN(C)C2)CC1)c1cc[nH]n1	772281429	CLJWXXVAMGDYKE-HNNXBMFYSA-N	406.487	-0.068	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1	777287912	QSDUULKXFHNHQC-JCMHNJIXSA-N	421.479	-0.144	30	20	HBED	
C#C[C@@H](C)NC(=O)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1	784847816	AGXGBTQGFPPBDT-CYBMUJFWSA-N	408.480	-0.150	30	20	HBED	
COCCn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2cnn(CC(F)F)c2)c1=O	814249010	FADFOXQORJJFIY-UHFFFAOYSA-N	423.445	-0.201	30	20	HBED	
COCCN(C)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](C#N)C1	1749774220	IVMJGCIRDRHDIT-UONOGXRCSA-N	415.520	-0.805	30	20	HBED	
Cn1ncnc1C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@H]3CCCCO3)C[C@@H]21	1785849684	OVIISBRBBPPWOF-VDTLCNNRSA-N	420.470	-0.063	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cc(C)[nH]n3)C2)C1	1831396533	NQELGXJTYGWETA-UZLBHIALSA-N	404.467	-0.245	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3nccnc3OC)CCO2)C1	1833502020	FJDUGTOYIGMICW-QRWLVFNGSA-N	418.450	-0.407	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCO[C@]2(COCCN(C(=O)Cn3cncn3)C2)C1	1835098410	JVZDKPDMNYJJKO-OAQYLSRUSA-N	409.446	-0.214	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCCC3=O)CCO2)C1	1835411836	FRNLDEGUGRTLBB-IIBYNOLFSA-N	423.510	-0.362	30	20	HBED	
CC(=O)NCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835682665	PJSAHLXTDDARIO-FQEVSTJZSA-N	423.514	-0.749	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cn1cncn1)CCO2	1836131556	CHNAHNFJUDGAII-LJQANCHMSA-N	407.471	-0.283	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(Cl)cn3)C2)C1	1840042372	QSRCRGIMKRNZBI-SFHVURJKSA-N	407.810	-0.107	30	20	HBED	
O=C(C#Cc1ccccc1)N1CC2(CCCN2C(=O)CN2CCS(=O)(=O)CC2)C1	1841893611	DBNLYUSRAUOWPV-UHFFFAOYSA-N	415.515	-0.028	30	20	HBED	
CCN(CCC#N)S(=O)(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	410140019	OWMUUEIIDFXLHZ-UHFFFAOYSA-N	405.458	-0.057	30	20	HBED	
Cc1cc(S(=O)(=O)NCCNC(=O)C(=O)Nc2ccn(CCC#N)n2)c(C)s1	435833714	FVRRXQNTNHONNA-UHFFFAOYSA-N	424.508	0.508	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@@H]2CC[C@H](C(N)=O)O2)cc1	470990704	BMTCLNFPSYWSQL-DZGCQCFKSA-N	424.479	-0.419	30	20	HBED	
Cc1cccc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(C)c2=O)c1	489170068	JKDWBOHLAJOUDH-UHFFFAOYSA-N	412.515	-0.293	30	20	HBED	
CS(=O)(=O)N1CCN(CC(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)CC1	509725235	SGVRJXNPHLEBMH-QGZVFWFLSA-N	419.507	-0.253	30	20	HBED	
CS(=O)(=O)NCCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	514370519	KSARSGNFDWZHSH-UHFFFAOYSA-N	400.482	-0.670	30	20	HBED	
CS(=O)(=O)N1CCC[C@@H]1CNC(=O)C(=O)Nc1ccccc1-n1cnc(C#N)n1	558524141	HPQJHDRQOKQCDQ-GFCCVEGCSA-N	417.451	-0.382	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccnc(-n3cccn3)c2)CC1	565664765	TURXUSAMCDDTEJ-UHFFFAOYSA-N	411.466	-0.670	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)NCc2cccc(S(N)(=O)=O)c2)c1	574005221	ZLVHQHLGCCCGFW-UHFFFAOYSA-N	408.461	-0.200	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)N2CCC[C@@H]2C(=O)OCC)CC1	735923414	SWOJGLZXRFGDLI-OAHLLOKOSA-N	400.501	-0.984	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCCOC)sc(=Cc2c(C)nn(C)c2C)c1=O	758057562	GMNXUJUBPIDLIJ-UHFFFAOYSA-N	413.503	-0.451	30	20	HBED	
CCNS(=O)(=O)[C@H]1CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1	770893160	BRVMCRUMIJPUHE-LBPRGKRZSA-N	414.509	-0.345	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC[C@@H]1C[C@]1(C)NC(=O)NC1=O)c1cc[nH]n1	804555895	VKKSCARCITWMBD-ZMZPIMSZSA-N	420.426	-0.327	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)NC1CCN([C@@H]2CCC[C@@H]2O)CC1	808337600	UYFSFAFQFDPHEO-SJORKVTESA-N	400.483	-0.025	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2C[C@@H](C(=O)NCCOC)CC[C@@H]2C)c1=O	921052337	CKMCOMRHGIXWHY-HOTGVXAUSA-N	421.498	-0.636	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2C[C@H]3[C@@H](C2)OCCN3C(=O)[C@@H]2OC[C@@H]3COCC[C@@H]32)c1	960750035	DUVXAHQQAQQVRO-GCDKYVQMSA-N	400.435	-0.010	30	20	HBED	
N#C[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2CC2(C(N)=O)CCOCC2)CCO1	1698491100	RAZLXGCSUZZPDN-AWEZNQCLSA-N	417.470	-0.475	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](C)NC(=O)C=C)C2)C1	1779276274	XQKIZTHZDHTBCX-BTQIIDLZSA-N	404.467	-0.635	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@H](C)NC(C)=O)C1	1781782538	VGEHLSCHJBDWJT-FKSULHOMSA-N	420.510	-0.117	30	20	HBED	
C[C@H](C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1)N1C[C@H]2C[C@H]2C1	1782010527	SOPUQAZORQEHOP-OVNJDOEUSA-N	403.479	-0.072	30	20	HBED	
COc1nccnc1C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782011219	SSLQGQDBHWMDGF-BFUOFWGJSA-N	402.407	-0.299	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3c[nH]c(=O)cn3)C[C@@H]21	1783531185	GBQDKWWOUNCHNO-MYVDIJBLSA-N	415.450	-0.778	30	20	HBED	
COc1ccc(CCC(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)cn1	1783557317	KOPWPIZZQKAONF-FQEVSTJZSA-N	401.419	-0.059	30	20	HBED	
O=C1C[C@@H](C(=O)N2CC[C@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)CCN1	1784036928	WVRRWWPJDPGKLL-DJNUWJAUSA-N	405.499	-0.186	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCC(=O)NCCC)C2	1792484448	HITWIQAYPPTAPN-PFIYSYJPSA-N	420.510	-0.259	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCc1nc(N)n[nH]1	1797625870	ALHAXJNYNOMSPA-FVCICTRLSA-N	420.470	-0.582	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](O)N1CCOCC1	1798484781	VEKLEOKFIAMXLM-TXBNFRMUSA-N	406.483	-0.866	30	20	HBED	
Cc1nc2sccn2c1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800777164	IXHIGDAFCXPCLT-JJLQDPRZSA-N	402.432	-0.005	30	20	HBED	
N#CC1(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CCN2C(=O)C=CC2=O)C3)CCC1	1801977486	LWVBAXYPXHRTBW-ZSBFGKGUSA-N	400.435	-0.415	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc3cncn3c1)CCO2	1837125179	ZQVSNINFTZGHLL-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)COc3ccc(O)cc3)C2)C1	1840040141	QJHZIUCVBISSPW-HXUWFJFHSA-N	418.402	-0.685	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc4nc[nH]c4c3)C2)C1	1840042258	JGUFARQKCWZQRF-HXUWFJFHSA-N	412.402	-0.279	30	20	HBED	
CCN(CCC#N)S(=O)(=O)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1	409590383	BLUDPYANLGMNPT-GASCZTMLSA-N	423.561	-0.562	30	20	HBED	
CCOC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1	428079378	QBTZUFFFCKSGJG-UPJWGTAASA-N	424.479	-0.202	30	20	HBED	
COC(=O)CN(CC#N)CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	471159191	DFXUEXRLPCMNBG-UHFFFAOYSA-N	424.479	-0.678	30	20	HBED	
N#Cc1cccc(CN2C(=O)CC[C@H]2C(=O)NCC(=O)NCCN2CCOCC2)c1	476455841	XZMJAHVXDVFLTI-SFHVURJKSA-N	413.478	-0.386	30	20	HBED	
C[C@@H]1CO[C@H](CO)CN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	483472422	LVWCZXXAZLJMOT-WBVHZDCISA-N	422.507	-0.527	30	20	HBED	
CCN(CCS(=O)(=O)c1ccc(C#N)cn1)CC(=O)N[C@@H]1CCS(=O)(=O)C1	567542643	PKTNOCTZIMPQDM-CQSZACIVSA-N	414.509	-0.648	30	20	HBED	
N#Cc1cncc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(N)=O)c1	570367296	PMMWBBFWEQUISI-INIZCTEOSA-N	401.448	-0.166	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(SC)cc2)c(=O)n1CC(N)=O	608912021	ZXWZBKOIJZIECA-UHFFFAOYSA-N	414.512	-0.078	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCCOc2cccc(S(C)(=O)=O)c2)C1=O	738639673	FTVMVEQNDLFGDK-UHFFFAOYSA-N	410.404	-0.011	30	20	HBED	
C#CCNC(=S)N1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1	758193267	REQUHHMSLIOWME-UHFFFAOYSA-N	402.523	-0.852	30	20	HBED	
CN(C)C(=O)[C@@H]1CC[C@H](CNC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)O1	774830491	NZZXJOWTLMTVEZ-OCCSQVGLSA-N	408.480	-0.133	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)NCC(N)=O)o3)CC2)cn1	801288784	KNJQYAIARZVWOA-UHFFFAOYSA-N	418.435	-0.728	30	20	HBED	
COCCn1c(=C(C#N)C(=O)NC2CCCC2)sc(=Cc2cnn(C)c2)c1=O	838245951	LFRWXPWREFWBPM-UHFFFAOYSA-N	401.492	-0.148	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)N2CC[C@H](C(N)=O)C2)c1	918429865	JYLHCKOECCIVOF-OBZJLHOISA-N	421.479	-0.228	30	20	HBED	
CN(C)C(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1298010738	PCIUNLAKPXQNHD-OAHLLOKOSA-N	400.487	-0.335	30	20	HBED	
N#Cc1c[nH]c(=O)n(CC(=O)N(c2ccc(F)cc2)[C@H]2C=CS(=O)(=O)C2)c1=O	1656660420	TVCCZXWWPHTFEV-AWEZNQCLSA-N	404.379	-0.109	30	20	HBED	
CCO[C@]1(c2nnc(N3CC[C@](F)(C#N)C3)n2CCNS(C)(=O)=O)CCOC1	1710457123	JCFONVXGTOBQBC-JKSUJKDBSA-N	416.479	-0.079	30	20	HBED	
CC(=O)N1CCN(CC(=O)N2CC[C@@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)CC1	1778354082	JAKDGAXQRRROHP-HXUWFJFHSA-N	403.483	-0.716	30	20	HBED	
O=C1CC(C(=O)N2CC[C@]3(CN(C(=O)/C=N/O[C@H]4CCCCO4)CCO3)C2)=NN1	1778940136	WDACQQWUGPCEAC-RATOZQLNSA-N	407.427	-0.779	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CC[C@@]2(C1)CN(C(=O)CN1CCOC1=O)CCO2	1779060985	LJJHEDAEQUGUCN-OAQYLSRUSA-N	419.478	-0.033	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](COC(C)=O)OC(C)=O)C2)C1	1779069250	PFSMHJWOJSDJNI-WIBUTAKZSA-N	424.450	-0.651	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)C(F)(F)C(F)(F)C(=O)O)CCO2	1783558518	ZEXANFYUAZRKAW-CYBMUJFWSA-N	410.276	-0.741	30	20	HBED	
COC(=O)c1ccc(CC(=O)N2CC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1	1784159439	AIQCYAALJJUFQH-OAQYLSRUSA-N	414.414	-0.066	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cccc(=O)n3O)C[C@@H]21	1784478601	BRRWYJFSPFMNEH-AESZEHBQSA-N	403.435	-0.283	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)C[C@@H]21	1788571690	SORVSELZTRYHNO-YTFOTSKYSA-N	422.482	-0.863	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCCS1(=O)=O)C2	1793360731	ZQANTLFIQSHSPZ-QMHWVQJVSA-N	400.497	-0.256	30	20	HBED	
CN1CCN(C2(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)C3(C#N)CC3)CC2)CC1	1795411360	JGBSJTHVTXHFMB-BJWYYQGGSA-N	401.511	-0.340	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ncn2nc(N3CCOCC3)ccc12	1795969298	UEYUBSORDBXWBU-CCWDJLKJSA-N	424.461	-0.598	30	20	HBED	
CC(=O)N/C(C)=C/C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1800172286	XVXFJYVXYYJKQP-IAPJQFRHSA-N	405.499	-0.102	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1CCN(C(=O)[C@@H](N)CN)[C@H]1c1cccnc1	1807146618	ZXPUQVMDONLEKL-ULQDDVLXSA-N	401.515	-0.345	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc[nH]n3)C2)C1	1829762994	XALBBSMBHHPONR-LLHWWHOWSA-N	403.439	-0.662	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3ncccn3)CCO2)C1	1833162330	VKCBNQSLYAEGIN-JXFKEZNVSA-N	402.451	-0.486	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cncnc1)CCO2	1834300399	HLVSPLYCUACCRU-HZQHCPKGSA-N	415.450	-0.595	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CCN3CCN(C)CC3)CCO2)C1	1835405470	ZYXASNNFZYOAIH-QFBILLFUSA-N	414.572	-0.601	30	20	HBED	
CC[C@@H](NC(C)=O)C(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1	1836619118	SIKYLJNAFCTQMD-QGZVFWFLSA-N	407.467	-0.012	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(O)ccc1F)CCO2	1839296649	OZUHNHGYRPCIDL-IBGZPJMESA-N	406.366	-0.311	30	20	HBED	
CC1CCN(CC(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)CC1	1840039684	CZGDZAZEUVJHFY-FQEVSTJZSA-N	407.467	-0.737	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(CN(C(=O)CCn4cncn4)CCO3)C2)c1	1840358568	PKFPGLIBCWPKHP-IBGZPJMESA-N	413.438	-0.362	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)[C@H](C)NS(=O)(=O)CC	1847258654	BSSVVEABPYIFOQ-XNZLPNGMSA-N	412.512	-0.626	30	20	HBED	
CCS(=O)(=O)N1CC(CNC(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)C1	439956321	HOTGJYCVLLJSKI-LBPRGKRZSA-N	414.509	-0.377	30	20	HBED	
C=CCn1c(-c2ccccn2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1	508940492	YMFHKJKTVWYIBW-UHFFFAOYSA-N	409.454	-0.007	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)N1CCN(S(C)(=O)=O)CC1	544165287	BWAXYYYCRHCQBL-UHFFFAOYSA-N	410.452	-0.374	30	20	HBED	
Cn1c(=O)c2ccc(C(=O)N3CCN(c4cnccc4C#N)CC3)nc2n(C)c1=O	553355592	IAPCILFDYKASPG-UHFFFAOYSA-N	405.418	-0.139	30	20	HBED	
N#Cc1ncn(CCNC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1	562028785	GCILHGHCAGYDIA-UHFFFAOYSA-N	405.440	-0.008	30	20	HBED	
CS(=O)(=O)N1CC(CNC(=O)C(=O)N2CCN(Cc3ccccc3)[C@H](C#N)C2)C1	589135426	DDIIQNXCQYRIJS-QGZVFWFLSA-N	419.507	-0.769	30	20	HBED	
CS(=O)(=O)N1CC(CNC(=O)C(=O)N2CCC(Oc3cccc(C#N)c3)CC2)C1	589135804	QARUFBQJWDQZRE-UHFFFAOYSA-N	420.491	-0.064	30	20	HBED	
CC(=O)N1CCN(C(=O)[C@H](C)n2cc(CN3CCOCC3)cc(C#N)c2=O)CC1	590588288	WDEGXWNIPMBSNW-HNNXBMFYSA-N	401.467	-0.196	30	20	HBED	
N#CC(C(=O)NCCN1CCOCC1)=c1sc(=Cc2ccco2)c(=O)n1C1CC1	590998810	YODPIEAAQNIDDB-UHFFFAOYSA-N	414.487	-0.211	30	20	HBED	
CCN(CC)S(=O)(=O)N1CCN(c2cccc(S(N)(=O)=O)c2C#N)CC1	754974182	SKVKIUFUMNENNZ-UHFFFAOYSA-N	401.514	-0.086	30	20	HBED	
C[C@H](C(=O)OCc1cc(O)n2ncc(C#N)c2n1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1	783903697	NDDFCWLRQWGAAX-ZQAZLKBPSA-N	411.374	-0.099	30	20	HBED	
C[C@H](C(=O)NS(=O)(=O)CCCN1C(=O)c2ccccc2C1=O)n1cnc(C#N)n1	798844787	DMMJQSBJSMOGPM-LLVKDONJSA-N	416.419	-0.157	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NCCCC(N)=O)c1	918271231	PLMJATDSFJXZHU-RCCKNPSSSA-N	409.468	-0.180	30	20	HBED	
C=CCn1nnn(CN2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c1=S	919940677	IQZIWVDDQVEDPQ-UHFFFAOYSA-N	402.550	-0.938	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CC[C@@]2(C1)CN(C(=O)CN1CCOC1=O)CCO2	1779099616	JJXPUYAVFVEPFV-QUOJIARXSA-N	424.454	-0.203	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(CCN(C(=O)c3cc(=O)nc4cccnn34)C2)C1	1780062738	PIPGVDXXOGHNKX-XIKOKIGWSA-N	403.464	-0.149	30	20	HBED	
CC(C)(C)OC(=O)N1CC[C@H]1C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783558173	PFAYUWSQDZEQPE-VBKZILBWSA-N	421.450	-0.086	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)[C@H]1C[C@@]13C(=O)Nc1ccccc13)CCO2	1783567776	ZGOHIFVLDWITNC-RTOPAQNCSA-N	423.425	-0.186	30	20	HBED	
CN(C)C(=O)c1cccc(C(=O)N2CC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1785285751	RHUDSDABDJZPEY-NRFANRHFSA-N	413.430	-0.080	30	20	HBED	
C[C@@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc4n(n3)CCNC4=O)[C@H]2C1	1786260010	DJFMGHBJPHEGCI-YXMPFFBPSA-N	407.496	-0.462	30	20	HBED	
CN[C@H](CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21)C(=O)O	1786895309	JNLVDCUORARWQK-AOFIEGLGSA-N	423.514	-0.500	30	20	HBED	
N#CC1(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CCc4nc(N)n[nH]4)[C@H]3C2)CCC1	1788507434	WFHQWTSAFNXBOH-IHRRRGAJSA-N	401.471	-0.007	30	20	HBED	
Cc1cc(C)n(CCC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)n1	1791512274	SJHJTJPJENFMJC-ULQDDVLXSA-N	402.451	-0.042	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc3n(n1)CCC3)C2	1792490187	NVLKSRHSACVHRX-XTLOUAGDSA-N	413.478	-0.109	30	20	HBED	
CC(C)(C)OC(=O)NC[C@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(C#N)CC1)C2	1792885723	IZTGFEDWDCYZRV-XGUBFFRZSA-N	422.482	-0.235	30	20	HBED	
CC(=O)N1CCN(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C2(C#N)CC2)C3)CC1	1797304025	WWXYOKDOVLIMSU-ALXJQNPVSA-N	403.483	-0.956	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnncc1C(=O)O	1798097065	WDYGHGROISROOY-NFFDBFGFSA-N	402.407	-0.584	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@]1(NC(=O)OC(C)(C)C)CCOC1)C2	1800453393	GXNNSFYETGRGRB-IDLUEMFASA-N	407.467	-0.107	30	20	HBED	
C#CCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1cn3c(nc1=O)SCC3)C2	1802025365	WTXRTFZRZLBTAW-JLVBRIDZSA-N	416.503	-0.106	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@@H]1c1cc(NC(=O)[C@@H](O)N2CCOCC2)n[nH]1	1819448892	GGXDFTZYTKMNCT-FZKQIMNGSA-N	405.411	-0.860	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)C3CC(O)C3)CCO2)C1	1830580641	NFOZOYUZRYFZOZ-ALLBUHFWSA-N	408.499	-0.504	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCOC3=O)C2)C1	1831483075	JTEYWYIZJDEEMT-CRAIPNDOSA-N	415.512	-0.151	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCN1C(=O)C=CC1=O)CCO2	1832027271	RVXSMTZXNSFIMR-FQEVSTJZSA-N	403.435	-0.829	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccccc3=O)CCO2)C1	1835993946	NLNVKACIAIWBNB-LAUBAEHRSA-N	417.462	-0.657	30	20	HBED	
CN1CCN(CC(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC4CC4)C3)C2)CC1	1836668154	RHBJIYYYQBBEST-OAQYLSRUSA-N	404.511	-0.896	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)C3(C(=O)OC)CC3)CCO2)C1	1839897974	YWJSXZNYCMFGPQ-MGPUTAFESA-N	424.494	-0.031	30	20	HBED	
Cc1cccnc1CCC(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041145	UWCUVPPOFVYIII-NRFANRHFSA-N	415.446	-0.133	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)ccc3F)C2)C1	1840043676	NZMAGRAHDWKDQG-IBGZPJMESA-N	406.366	-0.311	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CCN3CCOC3=O)C2)C1	1840161299	KNAOMGURZJRCRY-DYVFJYSZSA-N	401.485	-0.397	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)CCc4nc(N)n[nH]4)C3)C2)CCC1	1840813909	DPCZEPCPUVUFCQ-IBGZPJMESA-N	417.470	-0.530	30	20	HBED	
CN(CC(=O)N1CCCC12CN(C(=O)Cc1ccc(F)c(C#N)c1)C2)C(=O)C(=O)O	1845810236	UPVFNXHEBIURSJ-UHFFFAOYSA-N	416.409	-0.014	30	20	HBED	
CCC(CC)(NC(=O)C1CN(C(=O)C(=O)Nc2cc(C)n(CCC#N)n2)C1)C(N)=O	509004654	MNMPLHTXQDSPPC-UHFFFAOYSA-N	417.470	-0.338	30	20	HBED	
N#Cc1ccc(C(=O)NCC(=O)NCCS(=O)(=O)NC[C@H]2CCCCO2)cc1	518455600	GQGMIHXZYOYEHV-MRXNPFEDSA-N	408.480	-0.107	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H](Cc2ccccc2)N(C)C)CC1	555698586	OSYQLKOBONSBIV-IBGZPJMESA-N	415.538	-0.278	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H](C)Cc2c(C)nn(C)c2C)CC1	565677921	PQKVSGAPOJIMHS-CQSZACIVSA-N	404.515	-0.469	30	20	HBED	
CS(=O)(=O)N1CCN(CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)CC1	611015886	CJFITJPMVVFDMS-UHFFFAOYSA-N	417.469	-0.678	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2cccc3c2OCCCO3)CC1	671351767	RIEPMTARGHOVQR-UHFFFAOYSA-N	416.478	-0.090	30	20	HBED	
CC(C)c1ncc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CC(N)=O)c2=O)s1	758587655	BFOLZMBUGGLZJY-UHFFFAOYSA-N	417.516	-0.243	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)N(C)Cc2ccc(OC)c(F)c2)CC1	761030754	LSOSCLPZDDHJOE-UHFFFAOYSA-N	412.487	-0.122	30	20	HBED	
C[C@@H](OC(=O)CNS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC[C@@H](C(N)=O)C1	913300727	ABXRNKPWCDMEED-TZMCWYRMSA-N	422.463	-0.508	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2CC(=O)NCC(F)F)CCN1C1CC1	1303003007	ASYCKUBGLIMWFL-CHWSQXEVSA-N	422.440	-0.213	30	20	HBED	
CN(C)S(=O)(=O)C[C@H](NC(=O)CCN/C(O)=C1/N=CC=CC1=O)C(F)(F)F	1345770332	VQWFQEQOHDJPBO-AGKQBQDBSA-N	412.390	-0.159	30	20	HBED	
N#CC[C@@]1(O)CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	1622282905	ZRELLRJVTGJKEB-MRXNPFEDSA-N	415.493	-0.253	30	20	HBED	
CCN(CC)C(=O)CN1CCC(NC(=O)CCn2cc(C#N)c(O)nc2=O)CC1	1623615435	LUPSVXWDWWEJIP-UHFFFAOYSA-N	404.471	-0.340	30	20	HBED	
COCCn1nnc2c1CCN(C(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C2	1628349506	MEGPEDXFBUTCQP-UHFFFAOYSA-N	404.452	-0.341	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CC[C@]2(C1)CN(C(=O)Cn1ccnn1)CCO2	1779105754	URXFDADAYQJNSF-CPIJOOSUSA-N	406.443	-0.363	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)c3cc(=O)nc4sccn34)C2)C1	1779956163	UEAWJGDMWCQNMZ-SFHVURJKSA-N	416.415	-0.713	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H]1CCC(=O)N1C)CCO2	1781269647	DTQFINGLEGISLM-MGPUTAFESA-N	407.467	-0.054	30	20	HBED	
COc1cc(CCC(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)ccn1	1783558233	UWOPXAGOBRZJHK-FQEVSTJZSA-N	401.419	-0.059	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cn3nnc4ccccc43)[C@H]2C1	1784899757	DKHLUUGGSIJFLK-ZQIUZPCESA-N	411.418	-0.501	30	20	HBED	
N#CC1(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CNCP(=O)(O)O)[C@H]3C2)CCC1	1786792436	NQVKSNPMBDEHDW-IHRRRGAJSA-N	414.399	-0.615	30	20	HBED	
N#Cc1ccc(CCC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CNC(=N)N)[C@H]3C2)cc1	1786804342	QYJRZQZIQQYVAK-BZSNNMDCSA-N	412.494	-0.046	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCNC3=N)C[C@@H]21	1786857850	GXCGIHJTWIZNIS-JYJNAYRXSA-N	419.530	-0.912	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CNCP(=O)(O)O	1795963244	YBBRUEHHQVAGKF-BTTYYORXSA-N	415.431	-0.369	30	20	HBED	
N#Cc1cccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2nccnc2C(N)=O)c1	1798357315	VRYRKRPBQZPNEU-MUJYYYPQSA-N	420.429	-0.036	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(C#N)CCC1)C2)N1CCN(C)CC1	1799184632	PNHZBVGJCXNIPY-ZJPYXAASSA-N	403.527	-0.094	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)[C@H]2CCCS2(=O)=O)[C@@H]1c1cccnc1	1812879169	CHNVITGCPBHYNB-HDMKZQKVSA-N	419.459	-0.247	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCC(F)(F)C1)CCO2	1829658291	NEHULNMXUNINCM-DYVFJYSZSA-N	400.378	-0.034	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)COc3cccnn3)C2)C1	1830063876	ACVGIJVTXYMURA-LJQANCHMSA-N	403.439	-0.138	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)C(O)O)CCO3)c(Cl)c1	1830402924	IIXYMBBMQZBLOF-GOSISDBHSA-N	409.826	-0.408	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCCCN1C)CCO2	1830765303	NNSXHDAJXZYZIM-WFXMLNOXSA-N	407.511	-0.035	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831225520	VHEBJJJJHOYNOL-WOJBJXKFSA-N	408.451	-0.528	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)C3=NNC(=O)C3)C2)C1	1831409611	WGZRFZMTCMNVSQ-LJQANCHMSA-N	408.455	-0.699	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)CCN4C(=O)C=CC4=O)CCO3)C2)CC1	1832018938	BPWHYZHQKPLVSM-FQEVSTJZSA-N	416.434	-0.938	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)c3cc(O)nc(O)n3)CC2)CC1	1835077730	OOGKWZFEBIZJQU-UHFFFAOYSA-N	417.422	-0.839	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)OC)C2)C1)C(F)(F)F	1839894627	IVRGZBAEFRXNMN-HNNXBMFYSA-N	409.361	-0.083	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CCNC(=O)c3ccc[nH]3)C2)C1	1840158336	KJBAQZIMWQUVJN-LIRRHRJNSA-N	424.523	-0.091	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)Cn4ccccc4=O)C3)C2)CCC1	1840812976	WMKVGRJJRYMYRP-OAQYLSRUSA-N	414.462	-0.001	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)c1cc(=O)nc2cccnn12	1847264200	YZKXLIPLJHSEBI-LUNKNMTDSA-N	422.445	-0.237	30	20	HBED	
C=CCOCCCC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)c1cc(=O)n2[nH]nnc2n1	1847809362	VJJKKIZTQWWGGV-KBPBESRZSA-N	401.427	-0.389	30	20	HBED	
CN(C)CC(C)(C)CNC(=O)C1CCN(S(=O)(=O)N2CCO[C@H](C#N)C2)CC1	409564993	GUVIATIPMPXNCY-MRXNPFEDSA-N	415.560	-0.128	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@H]2C[C@H](F)CN2Cc2cnn(C)c2)C1=O	472651638	FYAOBMSZJJWJSG-KBPBESRZSA-N	406.418	-0.575	30	20	HBED	
COc1c(O)nc(O)nc1C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	473285146	WZWNXFKPVISMAH-UHFFFAOYSA-N	419.419	-0.085	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(C(=O)NC)cc2)CC1	564231795	QQEFNAFQUKOJCC-UHFFFAOYSA-N	401.467	-0.891	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)C(=O)NCCNS(=O)(=O)Cc1ccon1	573720526	AEBSIZPEINDUJZ-OCCSQVGLSA-N	400.457	-0.692	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cnn(C)c2)c1=O	725764284	MVEWNAQCTMUSMM-UHFFFAOYSA-N	417.491	-0.958	30	20	HBED	
C[C@H](CC(=O)O[C@H](C)C(=O)N1CCNC1=O)/N=C1/NS(=O)(=O)c2ccccc21	745496798	PHPKNNVPBGWYHN-GHMZBOCLSA-N	408.436	-0.013	30	20	HBED	
CCN(CCO)c1ccc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(C)c1	771897532	PISRRRXPWKOBKR-UHFFFAOYSA-N	423.495	-0.477	30	20	HBED	
C#C[C@H](NC(=O)C(=O)Nc1ncn(CC(=O)N2CCCCCC2)n1)[C@@H]1CCCO1	773798194	OVJAKDIYGUTJMC-GJZGRUSLSA-N	402.455	-0.084	30	20	HBED	
Cn1nc(Br)c2c(=O)n(CC(=O)OCC(=O)NC3(C#N)CCC3)cnc21	784220082	VBJFMUWJVVPEQL-UHFFFAOYSA-N	423.227	-0.002	30	20	HBED	
CS(=O)(=O)NC1CC(NC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1	801464425	YFKRSCKESLRDEO-UHFFFAOYSA-N	400.482	-0.688	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NC)sc(=Cc2cn(C)nc2C(F)F)c1=O	812277765	YKKIAYXEKNNXMQ-UHFFFAOYSA-N	411.434	-0.134	30	20	HBED	
CCS(=O)(=O)NCCn1c(-c2cccc(C#N)c2)nnc1N1CCNC(=O)C1	1503282409	LEJPJIISCPJAFY-UHFFFAOYSA-N	403.468	-0.308	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H]2CCCN2CCCO)CCO1	1620355614	LDEQUWWSIOWUHC-XHSDSOJGSA-N	403.487	-0.195	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)[C@@H]3CCCN(S(N)(=O)=O)C3)C2=O)cc1	1626695556	ZALJCZHTBXMSBE-CVEARBPZSA-N	405.480	-0.309	30	20	HBED	
CCOC(=O)CNC(=O)[C@H]1COCCN1C[C@@H](O)COc1ccc(CC#N)cc1	1642564862	ZLYAFLXUQOWVBV-SJLPKXTDSA-N	405.451	-0.128	30	20	HBED	
N#Cc1cccc([C@@H](O)CN2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)c1	1657753678	ORXVVRPEJZHAHZ-IRXDYDNUSA-N	413.521	-0.274	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1CCCC(=O)N(C)C	1706890435	NXLPBWKNRRXFLA-QWHCGFSZSA-N	413.504	-0.515	30	20	HBED	
CN1CCN(CC(=O)N2CC[C@@]3(C2)CN(C(=O)c2cc(C#N)c[nH]2)CCO3)CC1	1778261534	HAIRYQNHHOIIGR-HXUWFJFHSA-N	400.483	-0.423	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)c3cnc(O)nc3O)CCO2)C1	1778969773	AEHNXYWYAJZBTM-DJJJIMSYSA-N	406.439	-0.096	30	20	HBED	
O=C1C[C@H](C(=O)N2CC[C@]3(CN(C(=O)/C=N/O[C@H]4CCCCO4)CCO3)C2)CN1	1783162266	HIAGNKYYBBKHDR-MKUAXGAWSA-N	408.455	-0.519	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](CC)NC(C)=O)C2	1792485515	BYYCUNOHLXNBPH-XCQGWFOSSA-N	406.483	-0.651	30	20	HBED	
CC(=O)N1CCN(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC2CC2)C3)CC1	1797303103	HJLNNEQVESUUNU-RMFSNUHRSA-N	402.495	-0.847	30	20	HBED	
N#CCCC(=O)NC[C@@H]1CCN(C(=O)CN(CCO)CCO)[C@@H]1c1cccnc1	1806871469	KHNUPNUSZIZZTN-FXAWDEMLSA-N	403.483	-0.322	30	20	HBED	
N#Cc1ccc(CCC(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H](N)CN)C3)C2)cc1	1829631909	MONYNWZGVILAKH-GHTZIAJQSA-N	415.494	-0.767	30	20	HBED	
C[C@H](Cn1cncn1)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831216250	HBNNPFAWTWWFFV-UZLBHIALSA-N	401.467	-0.216	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C(=O)Nc1cccnc1)CCO2	1837632913	CMDFQOXKMIFDRM-FQEVSTJZSA-N	400.435	-0.110	30	20	HBED	
CC(C)CNC(=O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1838736174	OGMDKUVZYZICKL-FQEVSTJZSA-N	417.466	-0.271	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc4n(n3)CCCC4)C2)C1	1840042533	ZTQSDKORGZOXAE-FQEVSTJZSA-N	416.434	-0.623	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc4ccccn34)C2)C1	1840042973	ZOSJFKVAUAJDII-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)ccc3O)C2)C1	1840043781	UNCHXZARVOBEHU-LJQANCHMSA-N	404.375	-0.744	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)CCO1	410125919	RVGWFRDHEVMWTF-HNNXBMFYSA-N	409.424	-0.178	30	20	HBED	
COC(=O)[C@H](O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	438205772	BERDQOGRMBBTFW-BLLLJJGKSA-N	409.464	-0.002	30	20	HBED	
N#Cc1ccc(C(=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1O	442962511	HCYMNFAVYJUBMK-HNNXBMFYSA-N	406.464	-0.675	30	20	HBED	
COCCO[C@@H]1C[C@H](CO)CN(CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)C1	447400798	RWIDBDWFVSXGHJ-DLBZAZTESA-N	421.498	-0.151	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1CC(=O)N1CCN(c2cnccn2)CC1	464865508	ZBKMAWKGYJQGDN-MRXNPFEDSA-N	407.482	-0.002	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(N3CCOCC3)nc2)CC1	485218164	XTENNUFEQIJYAY-UHFFFAOYSA-N	416.482	-0.697	30	20	HBED	
CN(CCCNC(=O)CN1C[C@H](C#N)[C@]2(C1)C(=O)Nc1ccccc12)S(C)(=O)=O	513583174	WDABPZRNDJKVLI-LIRRHRJNSA-N	419.507	-0.270	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1CCn1cnc2c1c(=O)n(C)c(=O)n2C	540818896	ZSZLCXKHXSMJAJ-ZDUSSCGKSA-N	409.454	-0.694	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CCN(c3ncccc3F)C2)CC1	557999075	XUFONILEVZLWMU-HNNXBMFYSA-N	418.473	-0.638	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)CNS(=O)(=O)c3c(C)noc3C)CC2)c1C#N	565866127	OUMPAAWDXLKWIX-UHFFFAOYSA-N	421.483	-0.168	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H](CC(C)C)N2CCOCC2)CC1	567127928	FYYRSVXKWWFVLY-GOSISDBHSA-N	423.558	-0.704	30	20	HBED	
N#Cc1ccc(NCCNC(=O)C(=O)Nc2cnn(CCN3CCOCC3)c2)nc1	746355110	DBSFPPQGDKZWPM-UHFFFAOYSA-N	412.454	-0.351	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)N(C)[C@@H]2CCNC2=O)cc1	785291379	PBCMCNUCOBSALV-PKJRHQKLSA-N	421.479	-0.215	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NCCCN2CCCC2=O)c1	805699421	IRFKJJILRUFPSW-UHFFFAOYSA-N	421.475	-0.116	30	20	HBED	
Cn1cnn(CCC(=O)[C@H](C#N)C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)c1=O	815911571	GLROXYTXFMDZRD-JTQLQIEISA-N	416.350	-0.001	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2ccc(C(=O)OC)cc2)c(=O)n1CCOC	917352445	UEDAPYLMVGQQRY-UHFFFAOYSA-N	401.444	-0.408	30	20	HBED	
CCO[C@]1(c2nnc(N3CCO[C@H](C#N)C3)n2C[C@@]2(O)CCN(C)C2)CCOC1	1746737343	ZFYAOMVJSNZEQE-ATZDWAIDSA-N	406.487	-0.274	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CC[C@@]2(C1)CN(C(=O)Cn1cnnn1)CCO2	1779064261	CNAIJXLWEWPRMM-LJQANCHMSA-N	402.455	-0.798	30	20	HBED	
N=C1NCCN1CC(=O)N1CCO[C@@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1779064756	NGVJWNYRXGMHFL-OAQYLSRUSA-N	417.510	-0.645	30	20	HBED	
CN1Cc2ccccc2C[C@@H]1C(=O)N1CCO[C@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783557111	HERVTZAFYZEIFV-GCJKJVERSA-N	411.458	-0.039	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cnncc3C(=O)O)[C@H]2C1	1788886023	LHQMKKCAKSLHKP-OQUILHJVSA-N	416.434	-0.194	30	20	HBED	
C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](O)CCNC(=O)OC(C)(C)C)[C@H]2C1	1789929731	SVOIUTUGVOWQPV-JONQDZQNSA-N	409.483	-0.125	30	20	HBED	
CS(=O)(=O)Cc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CC#N)C3)cn1	1796074859	SREXENVQQJYZPW-XOIINTDNSA-N	406.464	-0.257	30	20	HBED	
CC(C)(C#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc2n(n1)CCCNC2=O	1797320938	UDMSHOFPGINTFA-YWVIFJGQSA-N	414.466	-0.230	30	20	HBED	
O=C(CCn1cncn1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1801261137	XQQZNFSFWZXTKN-DQNDJPQJSA-N	420.470	-0.213	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1829763004	XKRGHROHOLRFOD-KKHYBRAUSA-N	404.467	-0.149	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C(=O)OCC)CC3)C2)C1	1831402054	MJQIMPGQCXQQKD-UZLBHIALSA-N	422.478	-0.176	30	20	HBED	
C[C@@H](CN)C(=O)N1CCO[C@]2(COCCN(C(=O)COc3ccccc3C#N)C2)C1	1835535797	FMOWSRZHGNPXNW-KKSFZXQISA-N	416.478	-0.012	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ncnn3C)C2)C1	1837394963	MLXUZIQUMFWWIZ-LIRRHRJNSA-N	407.471	-0.542	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(CO)on3)CCO2)C1	1838798658	CBOXFAWFYIYRKL-KUHUBIRLSA-N	409.439	-0.172	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)CC(N)=O)C2)C1	1839222925	FFKNMLVRNCEWRU-SPYBWZPUSA-N	412.487	-0.245	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CSC(=N)N)C2)C1	1839225082	XFYCABYRSNNTKU-GUYCJALGSA-N	415.516	-0.130	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCc4nc(O)nc(O)c4C3)C2)C1	1839807060	LEFREMYUHZQTMX-ZUOKHONESA-N	416.434	-0.918	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cccc(=O)n4O)C3)C2)CCC1	1840813388	WILXPWKKYPDABJ-HXUWFJFHSA-N	416.434	-0.151	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)N1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1	409591769	NZKRVJJBCQUHGF-RBSFLKMASA-N	423.561	-0.706	30	20	HBED	
CC(C)(C)n1cc(C#N)c(NC(=O)C(=O)N2CCN(c3ncccc3C(N)=O)CC2)n1	446910842	DOCRGDGLALEZSG-UHFFFAOYSA-N	424.465	0.291	30	20	HBED	
COCCO[C@@H]1C[C@@H](CO)CN(CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)C1	447400799	RWIDBDWFVSXGHJ-IAGOWNOFSA-N	421.498	-0.151	30	20	HBED	
CCn1nccc1C=c1sc(=C(C#N)C(=O)NC2CC2)n(C[C@H]2CCOC2)c1=O	512725007	JITKGKQDQWXVET-CYBMUJFWSA-N	413.503	-0.056	30	20	HBED	
COc1cc(CNC(=O)C(=O)Nc2ccn(CCN3CCOCC3)n2)ccc1C#N	583471649	UMMLATDNTACNNA-UHFFFAOYSA-N	412.450	0.350	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)N2CCC(C(=O)NCCC(C)C)CC2)CC1	728570804	NHRACVGOWQPPMC-UHFFFAOYSA-N	419.570	-0.246	30	20	HBED	
C#CCNC(=O)CN1CCN([C@H](C)C(=O)NC[C@H]2COc3ccccc3O2)CC1	728570835	NXJQFMUXKXJYRD-SJORKVTESA-N	400.479	-0.302	30	20	HBED	
COCCN(C(=O)C/N=C1/NS(=O)(=O)c2ccccc21)[C@H]1CCS(=O)(=O)C1	733365144	ZWCHMPZUTHENCI-LBPRGKRZSA-N	415.493	-0.613	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2c(C)nn(C)c2C)CC1	742060183	SRVOYJPBGWPRDV-CYBMUJFWSA-N	409.512	-0.308	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NCCN1CCN(C(=O)OC(C)(C)C)CC1)[C@@H]1CCCO1	790309912	OZGDROJCQISCMY-HOTGVXAUSA-N	408.499	-0.048	30	20	HBED	
C#Cc1cc(F)c(NC(=O)C(=O)N2CCN(CC(=O)NCCOC)CC2)c(F)c1	802559390	OHHWURYPMQIHBK-UHFFFAOYSA-N	408.405	-0.209	30	20	HBED	
COC(=O)N1CCC[C@@H](NC(=O)C(=O)N2CCN(c3ccc(C#N)cn3)CC2)C1	804014574	VFOIGUOGFMCPCL-OAHLLOKOSA-N	400.439	-0.051	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)CNS(=O)(=O)c1ccc(NC(C)=O)cc1	810996612	UBQDOYDUMILANV-UHFFFAOYSA-N	403.482	-0.360	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CN2C(=O)C(F)(F)Oc3ccccc32)CC1	814110486	QWTMMIXEORBLER-UHFFFAOYSA-N	406.389	-0.102	30	20	HBED	
N#Cc1ccc([C@H](O)CN2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1	1253441680	GIFMADSFEXIQQW-ZWKOTPCHSA-N	406.508	-0.487	30	20	HBED	
O=C1NC[C@@H](C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC4(O)CCCCC4)C3)C2)O1	1779061322	WARSETRVKJMDTR-MGPUTAFESA-N	405.451	-0.377	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)c3ccnnc3O)C2)C1	1779911285	PKIDXPHLXXVYSA-LLHWWHOWSA-N	401.423	-0.516	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)CCc3ccc(O)nn3)C2)C1	1782632779	UKFMGSYQPFRZIA-YWZLYKJASA-N	402.451	-0.017	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCN(C)CC3)C[C@@H]21	1784483783	MCZUGCNWDDAXMH-XWSJACJDSA-N	406.527	-0.748	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CC(=O)NC3=O)[C@H]2C1	1785027691	QCSLBRADRHGADA-AJNGGQMLSA-N	408.455	-0.891	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)[C@@H]1SC(=N)NC1=O)C2	1793342672	LTBMGIYSWLBHCE-LACSLYJWSA-N	422.507	-0.583	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNC(=O)c1cc(C)on1	1797825874	HLHGEDPGKXFDOL-AFIMGQEJSA-N	418.450	-0.659	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2)c1cnc(O)[nH]1	1798180513	SIVXVYKIFJCQSU-PBDHTZRUSA-N	407.427	-0.153	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nc(O)n3c1CCCC3)C2	1800777454	TYGDZGZEJNRDHR-DRXBFXEBSA-N	402.407	-0.784	30	20	HBED	
C#CCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](Cc1cnc[nH]1)NC(C)=O)C2	1802022717	ILBNBRXGUDIPCO-LORHWOILSA-N	401.467	-0.540	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1CCN(C(=O)CC[C@@H](N)C(N)=O)[C@H]1c1cccnc1	1803542592	IEKMCXCSEVRVLV-XZKMEQPCSA-N	415.494	-0.282	30	20	HBED	
O=C(C#CC1CC1)N[C@H]1CCc2nc(NC(=O)c3cc(=O)n4[nH]nnc4n3)sc2C1	1816668585	LDXPCNAUKZFSHB-JTQLQIEISA-N	424.446	-0.092	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@]3(CN(C(=O)CS(=O)(=O)CC)CCO3)C2)C1	1831328635	HRIHVDWQAANCQW-SFHVURJKSA-N	400.497	-0.156	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCN3CCOC3=O)C2)C1	1831393041	TYUHCOSAPGVILF-OXQOHEQNSA-N	423.466	-0.677	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1831604214	LGLFLBZXDOCHKF-JFVAUKISSA-N	423.514	-0.574	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)c4cc(C(=O)O)ncn4)CCO3)C2)CC1	1833491838	UTWXTYMEDXDARA-IBGZPJMESA-N	415.406	-0.451	30	20	HBED	
CN(C)CCC(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1835385427	DWUNZJVYDVRRNT-DOAWATSRSA-N	409.531	-0.134	30	20	HBED	
Cn1ncnc1C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835673212	YLAHABGKVYLMNB-LJQANCHMSA-N	419.486	-0.833	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1c[nH]c(=O)cn1)CCO2	1838633901	QCNLDLUHDFVFQI-GOSISDBHSA-N	408.480	-0.241	30	20	HBED	
Cc1cc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c(C)n1C	1840043018	CJKSGFPNINGQOB-HXUWFJFHSA-N	403.435	-0.200	30	20	HBED	
Cc1ccc(O)c(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840043424	XLBBYQCUYSCYFQ-FQEVSTJZSA-N	402.403	-0.141	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CCN3CCOCC3)C2)C1	1840159458	DUNWWSWMQCTEAA-QAPCUYQASA-N	401.529	-0.517	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)N1CCC(CNC(=O)c2cnn(C)c2)CC1	410114940	ICZJIZQPMWALET-UHFFFAOYSA-N	412.516	-0.031	30	20	HBED	
N#CC1(CS(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)CCCCC1	444035899	KCORMWQEMAHNEZ-LSDHHAIUSA-N	405.542	-0.122	30	20	HBED	
Cc1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(=O)N2CCO[C@H](C#N)C2)cc1C	484745136	WVSSXJMFSLZDAQ-GDBMZVCRSA-N	408.480	-0.033	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCCN(c3nccc(OCC)n3)CC2)C1=O	489238304	VDUKXGBVGJGKNO-UHFFFAOYSA-N	416.438	-0.109	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(C)c(S(N)(=O)=O)c2)CC1	491236834	OYTKUQVVZVKQJB-UHFFFAOYSA-N	423.495	-0.973	30	20	HBED	
N#CCNC(=O)CNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	511902690	WNPCHODHEGDVJK-UHFFFAOYSA-N	405.480	-0.169	30	20	HBED	
CN(CCCNC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)S(C)(=O)=O	531897783	QISUSWINIODQHK-UHFFFAOYSA-N	402.498	-0.424	30	20	HBED	
C[C@H](O)CN(C(=O)C(=O)N[C@H]1CCCN(c2ccc(C#N)cc2)C1=O)[C@@H](C)CO	581569699	OTKPAXFMQNXDNI-ZQIUZPCESA-N	402.451	-0.240	30	20	HBED	
CC[C@H](NC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1)C(=O)N1CCOCC1	588774209	ILZWYNKJSMSVLW-INIZCTEOSA-N	414.466	-0.645	30	20	HBED	
CCn1cc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CC(=O)N(C)C)c2=O)cn1	732562589	FOLRSLPCQVYHHQ-UHFFFAOYSA-N	416.507	-0.758	30	20	HBED	
CCS(=O)(=O)NCCOC(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21	745497440	UMNPMWNPFOFEMB-LLVKDONJSA-N	403.482	-0.014	30	20	HBED	
COCCCS(=O)(=O)NCCOC(=O)C/N=C1/NS(=O)(=O)c2ccccc21	746905642	HQGSLCXTLDIUNB-UHFFFAOYSA-N	419.481	-0.776	30	20	HBED	
N#CC1(CS(=O)(=O)NC(=O)[C@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)CCCC1	779321922	VLZJWORSUMSMEC-STQMWFEESA-N	417.509	-0.448	30	20	HBED	
CC(C)[C@H](CNC(=O)C(=O)NCCNc1ccc(C#N)cn1)N1CCN(C)CC1	786649853	NFEVEVAKVOSQCI-KRWDZBQOSA-N	401.515	-0.130	30	20	HBED	
N#CC1(CS(=O)(=O)NC(=O)CCC(=O)N2CCN(c3ncccn3)CC2)CC1	793204191	FIUXZMUIGJINSH-UHFFFAOYSA-N	406.468	-0.345	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@H]3CN(C(=O)[C@@H]4OC[C@@H]5COCC[C@@H]54)C[C@@H]32)c1	960196977	PYTIKDXKGALUDI-GCDKYVQMSA-N	400.435	-0.010	30	20	HBED	
N#Cc1cn(CC(=O)NCCN2CCN(C(=O)C3CCCCC3)CC2)c(=O)nc1O	1136750249	OREUYLBVRYAAPE-UHFFFAOYSA-N	416.482	-0.339	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)C3=NN(C)C(=O)CC3)CCO2)C1	1778968889	XHLWSWIFXUTZFL-QRWLVFNGSA-N	406.483	-0.002	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CCc2nc(N)n[nH]2)C1	1779238710	CJTANXYTYWEBNR-BXTJHSDWSA-N	418.498	-0.128	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@]2(CCN(C(=O)c3nccnc3C(N)=O)C2)C1	1779873558	RECQVFQQJVPXRC-KSSFIOAISA-N	407.496	-0.027	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCOC3=O)[C@H]2C1	1784276730	QXFJTGRYAOWEPL-YBVPMBIDSA-N	420.466	-0.723	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](O)CCSC)C2	1792490066	IZHZAFMRTZSSOH-FFKATYNISA-N	411.524	-0.452	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccn3c(O)nnc13)C2	1793342531	IYSFXXQIVGFDQU-HGTKMLMNSA-N	413.434	-0.324	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)Nc1cnccn1	1797766897	LYXXKDCBRWOUJJ-MAPUTHEBSA-N	401.467	-0.095	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CC#N)C3)C1	1799198522	QELXGNREDTVOAC-JRBZFYFNSA-N	422.482	-0.283	30	20	HBED	
C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800781290	XPAHDPPHIQTTGN-NFFDBFGFSA-N	409.439	-0.423	30	20	HBED	
O=C(O)C#CC(=O)NC[C@H]1CCN(C(=O)c2cnncc2C(=O)O)[C@H]1c1cccnc1	1812880464	KLLHZYDZWGNBFY-ACJLOTCBSA-N	423.385	-0.023	30	20	HBED	
Nc1n[nH]c(CCC(=O)Nc2cc([C@H]3CCCCN3C(=O)C#CC(=O)O)[nH]n2)n1	1819285521	DXCWLPIABHCESU-LLVKDONJSA-N	400.399	-0.177	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc(N)s3)C2)C1	1831392456	DTPHPUUNPPZFHR-UGSOOPFHSA-N	408.480	-0.166	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)NC(=O)CCC)C2)C1	1831396024	HAHKTVAGIBJLPX-FVJLSDCUSA-N	423.510	-0.214	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CSC(=N)N)C2)C1	1831425132	QTUPSNGTFCYEIQ-SUMWQHHRSA-N	400.501	-0.339	30	20	HBED	
Cn1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)/C=N/N4CCCCC4)C3)C2)n1	1834246834	LTJHSBROFOZTTG-TTYLXTBDSA-N	418.498	-0.038	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)C[C@@H](NC)C(=O)O)CC2)CC1	1834740383	JDKOBJOWSMFDFO-CRAIPNDOSA-N	422.526	-0.341	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCC(N3CCC(NC(=O)[C@@H]4C[C@H](O)CN4)CC3)CC2)c1	1836360141	PNIVHMAXPBHILY-ROUUACIJSA-N	414.510	-0.206	30	20	HBED	
NC(=O)[C@@H](N)CCC(=O)N1CCC(OC2CCN(C(=O)C#CC3CC3)CC2)CC1	1836823340	BDHKFOSKRZQCDH-SFHVURJKSA-N	404.511	-0.009	30	20	HBED	
CN(C)C(=O)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1	1837489746	SVQUCUKTXSZDAE-NRFANRHFSA-N	421.494	-0.770	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccnnc3O)CCO2)C1	1838372827	RGSXQAKAGSMDHB-QRWLVFNGSA-N	420.466	-0.175	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3C=CCN3)C2)C1	1839173823	NNOKLCQEPGRMCD-OXJNMPFZSA-N	407.467	-0.520	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)CC(N)=O)C2)C1	1839222922	FFKNMLVRNCEWRU-CLCXKQKWSA-N	412.487	-0.245	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C[C@@H]3NC(=O)NC3=O)C2)C1	1839838188	DBNHOPHJKPZOPW-CKFHNAJUSA-N	408.455	-0.747	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(=O)Nc3cccnc3)C2)C1	1840161514	RVVGGGZHCNTJSF-ACJLOTCBSA-N	408.480	-0.205	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)COc1ccc(O)nn1	1847261855	KWQRYJYKPIHYQY-WFVZMWEJSA-N	401.423	-0.379	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCC[C@H](c3n[nH]cc3CN3CCOCC3)C2)CCO1	410411728	TUYBKVSFNUNXFZ-DOTOQJQBSA-N	424.527	-0.110	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CC[C@@](C)(NCC(=O)OC(C)(C)C)C2)C1=O	442833482	UTXDRECNZZHIFZ-LJQANCHMSA-N	408.455	-0.115	30	20	HBED	
CCN(C(=O)CN1CCN(c2nccnc2C#N)C[C@@H]1C)[C@H]1CCS(=O)(=O)C1	464851491	KNTPWKUDLWJHPC-GJZGRUSLSA-N	406.512	-0.106	30	20	HBED	
CCOC(=O)[C@@H]1CCCN1S(=O)(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1	472206407	NANFUJPOUNYESU-HNNXBMFYSA-N	410.500	-0.006	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2c(C(=O)OCC)cnn2CCC#N)C1=O	473935366	CPGHEBKWGQDDJV-UHFFFAOYSA-N	402.367	-0.111	30	20	HBED	
C[C@]1(C[C@@H]2CCCN2C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)NC(=O)NC1=O	515530045	CNNLHALQGBETAZ-SCLBCKFNSA-N	419.463	-0.184	30	20	HBED	
CN(CC(=O)NCC(=O)NCC#N)S(=O)(=O)c1ccc(Br)cc1	553641397	ZKAFAAODHWBGPD-UHFFFAOYSA-N	403.258	-0.174	30	20	HBED	
N#Cc1cccc(CNC(=O)C(=O)N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)c1	556039416	TWDRHSITCNTCSG-KRWDZBQOSA-N	420.491	-0.173	30	20	HBED	
CCN(Cc1cn(C)nn1)C(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	577773694	AYJCWAOJXKYSDI-KRWDZBQOSA-N	409.450	-0.047	30	20	HBED	
C[C@@H]1CN(C(=O)C(=O)Nc2ccn(-c3ccc(Cl)cc3C#N)n2)C[C@H](C(N)=O)O1	578734803	QMLOLCCTXOZDNH-QMTHXVAHSA-N	416.825	0.437	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)C(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)CC1	747993979	VTLLTRZDDLJSAA-QGZVFWFLSA-N	413.430	-0.058	30	20	HBED	
CCOC(=O)CON=C(C(=O)N[C@@H]1CCN(c2cc(C)nn2C)C1=O)c1cc[nH]n1	772320057	ZHSXKORMPSQHHB-CYBMUJFWSA-N	417.426	-0.343	30	20	HBED	
C[C@H](C#N)Oc1ccccc1NC(=O)C(=O)N1CCN(C(=O)C(=O)NC2CC2)CC1	780042103	AYKLWJUYFDFRSV-CYBMUJFWSA-N	413.434	-0.135	30	20	HBED	
CN(C)C(=O)Cn1c(=C(C#N)C#N)sc(=Cc2cc(Br)nn2C)c1=O	782697819	SSUBOHDOHUKVFG-UHFFFAOYSA-N	421.280	-0.479	30	20	HBED	
C#CCC[C@H](O)CNC(=O)C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1	799285829	KTJBTCQVZFAIFS-KRWDZBQOSA-N	402.451	-0.214	30	20	HBED	
COc1ccc(CNC(=O)C(=O)N2CCN(c3nccn(C)c3=O)CC2)cc1C#N	809502021	BCKSOUHOSSEVCM-UHFFFAOYSA-N	410.434	-0.374	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H]2CCCCS2(=O)=O)CCO1	1555993190	KKYCBSBVDULWDV-MGPQQGTHSA-N	408.484	-0.075	30	20	HBED	
CNS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H](C)n3cnc(C#N)n3)CC2)cc1	1625228298	VOHWXZKWYQDTQZ-CYBMUJFWSA-N	403.468	-0.032	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCCC[C@H]3CS(N)(=O)=O)CC2)o1	1659802298	MJMQBWQOOLRIMG-AWEZNQCLSA-N	410.500	-0.354	30	20	HBED	
NC(=O)NCC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C/N=C/c2ccco2)C1	1779449835	SLTUKOWCRQVWNW-BIJXEFQDSA-N	405.455	-0.119	30	20	HBED	
C#CC(=O)N1CCO[C@]2(CCN(C(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC)C2)C1	1783786876	IPWJHLPIIGGOQZ-VLIAUNLRSA-N	423.466	-0.094	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCN3CCN(C)CC3)C[C@@H]21	1784479532	DVBUBRFMVQPDDI-FYQPLNBISA-N	420.554	-0.358	30	20	HBED	
C=C(C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](N)CCC(N)=O)[C@H]2C1)C(F)(F)F	1786803507	CBQJRMVBJYRZPM-CYDGBPFRSA-N	406.405	-0.323	30	20	HBED	
O=C(C#CC1(O)CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CNC(=O)O3)C[C@@H]21	1788629884	JLLBPVNVKVGETO-QAETUUGQSA-N	419.478	-0.227	30	20	HBED	
C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](O)CCNC(=O)OC(C)(C)C)C[C@@H]21	1790793109	YWWQLSURQWMKBY-VGWMRTNUSA-N	409.483	-0.125	30	20	HBED	
N[C@@H](Cc1cscn1)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1	1791075743	UQYBURYCDIUPAR-MXAVVETBSA-N	406.464	-0.919	30	20	HBED	
CC(C)[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNCP(=O)(O)O)C2	1793383237	NNCBTFZQZATNOC-XCCSTKFXSA-N	409.445	-0.745	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1CC1)C2	1799680618	QPMYJAZDZXZAHS-KPEUIFRASA-N	407.467	-0.168	30	20	HBED	
Nc1n[nH]c(CCC(=O)N2CC[C@H](CNC(=O)C#CC(=O)O)[C@@H]2c2cccnc2)n1	1812881094	QQNHCIDOYQWVBH-ACJLOTCBSA-N	411.422	-0.492	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCCC[C@H]1c1cc(NC(=O)CN(CCO)CCO)n[nH]1	1822022663	HYNXIQFERYLKDH-WBVHZDCISA-N	421.498	-0.273	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@@]2(COCCN(C(=O)CN3CCSCC3)C2)C1	1831207487	NVBAMVQJUNUYAB-FQEVSTJZSA-N	407.536	-0.095	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc(C)nc3)C2)C1	1831392011	YZVFFCHUZGMKMS-QRWLVFNGSA-N	402.451	-0.107	30	20	HBED	
NC(=O)CCC(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1839863905	NVJMYVYRGCYYOX-MRUVXERFSA-N	409.487	-0.820	30	20	HBED	
COc1cccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)n1	1840040977	JHPJXYDCQJYEIZ-IBGZPJMESA-N	403.391	-0.752	30	20	HBED	
C[C@@H](Nc1ccccn1)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840042477	XCDIQWRESZGRMO-FOIQADDNSA-N	416.434	-0.574	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)NCCCCNS(=O)(=O)N(C)C[C@@H](C)C#N	409473800	HJCCCTWWZOUQLB-OKILXGFUSA-N	408.550	-0.382	30	20	HBED	
C=C(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCCN(S(C)(=O)=O)CC1	460935838	XEBCQSRYVRZVLJ-CYBMUJFWSA-N	420.561	-0.064	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)[C@H]1CC(=O)N(CCN2CCOCC2)C1	461731089	VDZNEVFOEZKZKF-KRWDZBQOSA-N	423.477	0.567	30	20	HBED	
C[C@H]1CN(C(=O)Cn2cc(Nc3c(C#N)c(=O)n(C)c(=O)n3C)cn2)C[C@@H](C)O1	462874439	BVIVWIKGZOGGFY-TXEJJXNPSA-N	401.427	-0.468	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCCN1CCC[C@@H](C(N)=O)C1	481535201	OXLYTRSNPJJFHL-GDBMZVCRSA-N	421.523	-0.071	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(OCC(=O)OC)cc2)CC1	491258737	LVVDQGTWKDRYME-UHFFFAOYSA-N	418.450	-0.377	30	20	HBED	
CNS(=O)(=O)[C@H]1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1	532751488	IEGASOHCUBRZRE-AWEZNQCLSA-N	400.482	-0.358	30	20	HBED	
C[C@H](CC(=O)NCCCN(C)S(C)(=O)=O)/N=C1/NS(=O)(=O)c2ccccc21	742537674	NLWNYWKHZRZFJX-GFCCVEGCSA-N	416.525	-0.099	30	20	HBED	
C=CCOC(=O)N1CCC(OC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)CC1	790845026	DVRVNONDOGDXEC-UHFFFAOYSA-N	405.411	-0.236	30	20	HBED	
COC(=O)N1CCN(c2ccc(NC(=O)C(=O)N3CCO[C@@H](C#N)C3)cn2)CC1	815474166	BNLSPRBVNLRADK-AWEZNQCLSA-N	402.411	-0.341	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)NCCS(=O)(=O)N1CCCC1	1585322687	KDKRKEMURAAHBN-UHFFFAOYSA-N	400.482	-0.733	30	20	HBED	
CN(CCNS(C)(=O)=O)c1nnc(-c2ccc(C#N)cc2)n1C[C@@]1(O)CCOC1	1729541835	FDJWGUYKFCCAOW-SFHVURJKSA-N	420.495	-0.046	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@@]3(CCN(C(=O)CN4CCN(C(C)=O)CC4)C3)C2)C1	1778352559	SIXTYODRFHXYKN-OAQYLSRUSA-N	404.511	-0.053	30	20	HBED	
C[C@H](C(=O)N1CC[C@@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1)n1cnnn1	1784597439	CBYYFPKQTFTJIO-OXQOHEQNSA-N	416.482	-0.237	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3ccncc3=O)C[C@@H]21	1788575027	AQAIWEXCLVJEEW-LUKYLMHMSA-N	418.494	-0.204	30	20	HBED	
NC(=O)[C@@H](N)CCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/N3CCCCC3)[C@H]2C1	1788601853	SODMHFDKXWPTLH-NSYAKHCPSA-N	422.530	-0.969	30	20	HBED	
CN[C@@H](CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(C#N)c[nH]3)[C@H]2C1)C(=O)O	1789344181	WREMIVKJUUWQNV-SDADXPQNSA-N	403.439	-0.458	30	20	HBED	
Cn1cnc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC2(O)CCCCC2)C3)n1	1794591478	NVMSCALMAYIEMA-SCAQPMJSSA-N	401.467	-0.283	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)n1cncn1)C2	1799305677	YTIUUOXRYNLETL-PNBKFKSVSA-N	405.455	-0.062	30	20	HBED	
CN(CC(=O)NC[C@H]1CCN(C(=O)C2(C#N)CC2)[C@H]1c1cccnc1)C(=O)C(=O)O	1812389897	NLBOUBRDZBYOOE-ZBFHGGJFSA-N	413.434	-0.066	30	20	HBED	
N[C@@H](Cc1cscn1)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831215778	UJGOVBMJYDCRLE-PXNSSMCTSA-N	418.519	-0.117	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1831344908	OHEWRSGKZXSLDJ-GOSISDBHSA-N	413.496	-0.429	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cccn(C)c3=O)CCO2)C1	1831880622	BJPBUPFHQVAVIU-IIBYNOLFSA-N	417.462	-0.506	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CNC(=O)c3cccnc3)CCO2)C1	1832731256	BYKFAZHLDLDBNH-LIRRHRJNSA-N	422.507	-0.414	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCCC3=O)CCO2)C1	1835411609	HLDWFRSAHGUFBJ-OXJNMPFZSA-N	424.498	-0.134	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1837201947	NWAVEFBTOBVWGC-FZKQIMNGSA-N	412.443	-0.943	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cnn(C)c3)C2)C1	1837402683	KFUJUXLRVBAXAG-UTKZUKDTSA-N	420.510	-0.008	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(OC2CCN(C(=O)c3cc(O)nc(O)n3)CC2)CC1	1838081255	WDHMZYAXFGQMPA-UHFFFAOYSA-N	418.406	-0.412	30	20	HBED	
COc1nc(C)ccc1C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840042137	CNWJOEQOWJDOMX-FQEVSTJZSA-N	417.418	-0.443	30	20	HBED	
CC(C)c1cc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)n[nH]1	1840043036	DPMAJZIHIHBTIW-LJQANCHMSA-N	404.423	-0.309	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)c3nc4ncccn4n3)C2)C1	1840168185	JUBQECARHCNZEX-HXUWFJFHSA-N	412.450	-0.002	30	20	HBED	
COC(=O)NCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1840321311	TXUWNVYYIRPGAX-SFHVURJKSA-N	405.411	-0.688	30	20	HBED	
Cc1cn(CC(=O)N2CC3(CCCN3C(=O)/C=N/N3CCCCC3)C2)c(=O)nc1O	1844260652	YBRKDFRQXXSKML-UFFVCSGVSA-N	416.482	-0.068	30	20	HBED	
Cc1nc(S(=O)(=O)NCC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1C	116613045	IOCZJYIDDOFKEZ-UHFFFAOYSA-N	403.468	-0.378	30	20	HBED	
Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)N3CCO[C@@H](C#N)C3)CC2)cc1	409592947	GDCIEJIBAZHWJW-KRWDZBQOSA-N	408.480	-0.013	30	20	HBED	
N#Cc1cc(F)ccc1NC(=O)C(=O)N1CCN(C(=O)CN2CCOCC2)CC1	435665626	ZGZKBNNCBHXBCF-UHFFFAOYSA-N	403.414	-0.361	30	20	HBED	
C=CCOC[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)NC)c(C)c1)C(=O)OC	481607714	LGSSDPRTGGSLHM-CYBMUJFWSA-N	406.482	-0.074	30	20	HBED	
COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	497003715	ILCWANLDKYBSGM-HNNXBMFYSA-N	405.436	-0.198	30	20	HBED	
COc1ccc(CN2CC[C@@H](NS(=O)(=O)N3CCO[C@H](C#N)C3)C2=O)c(OC)c1	582503458	NDWDBHYYCPRVGS-HZPDHXFCSA-N	424.479	-0.137	30	20	HBED	
C#CCOc1ccc(F)cc1NC(=O)C(=O)N1CCN(C(=O)C(=O)NC2CC2)CC1	743887422	MNJIZHIRXQKVKL-UHFFFAOYSA-N	416.409	-0.274	30	20	HBED	
CCn1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(C[C@H]3CCOC3)c2=O)cn1	749857004	SPNYWWXIZFKYBB-CYBMUJFWSA-N	413.503	-0.056	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)Nc2cc(-n3cnnn3)ccc2F)CC1	760835273	NMMLDBGFHQBRIV-UHFFFAOYSA-N	400.418	-0.893	30	20	HBED	
CN(CCCNC(=O)CON=CC(=O)Nc1cccc([N+](=O)[O-])c1)S(C)(=O)=O	762646019	ATWSMJPDGNMLDG-UHFFFAOYSA-N	415.428	-0.067	30	20	HBED	
CC(=O)N1CCN(C(=O)COC(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	767677806	BBRLXEQRLGFQKN-ZDUSSCGKSA-N	422.463	-0.541	30	20	HBED	
CC(C)(C)OC(=O)N1CC(OCC(=O)[C@@H](C#N)C(=O)N2CCS(=O)(=O)CC2)C1	777316356	YLDGEWLDNIOSBS-CYBMUJFWSA-N	415.468	-0.412	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCNC(=O)[C@@H]2c2c(C)nc3ccccn23)C1=O	787924629	JFZCXZNYNBCJKJ-INIZCTEOSA-N	424.417	-0.381	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc(=O)oc1)C2	1792485665	PEQGBWKTPSRGQY-KQLJBOCNSA-N	401.419	-0.299	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnc(O)nc1O)C2	1797710557	LNUCIHUBEPOLMF-XCCSTKFXSA-N	406.439	-0.336	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COc1ccc(O)nn1)C2	1797711321	SBQUFTXDELRXEC-AHXJXLJNSA-N	420.466	-0.276	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1803587676	ILYMVMXUZRYXOU-QIIPPGSGSA-N	421.475	-0.144	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC(=O)NC3)C2)C1	1831404798	XSXPJUJSWNAOCL-UTKZUKDTSA-N	423.510	-0.048	30	20	HBED	
COc1ncc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cc1C	1834581343	BVJATEIIBDCQPA-FQEVSTJZSA-N	417.418	-0.443	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCC(N2CCC(NC(=O)C(C)(C)NCCC#N)CC2)CC1	1834716675	KMZNXNGTFTUXOU-MRXNPFEDSA-N	420.558	-0.026	30	20	HBED	
C=C(C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](N)CCC(N)=O)CCO2)C(F)(F)F	1835563766	DUEVJYWHDKEYHG-LRDDRELGSA-N	422.404	-0.846	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1noc3c1CCCC3)CCO2	1836429973	IVSYLZVGIICDFY-FQEVSTJZSA-N	417.418	-0.289	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)CSC(=N)N)C2)C1	1837396300	ATYZKZPFBPNMRQ-ACJLOTCBSA-N	414.528	-0.357	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H]4CNC(=O)O4)C3)C2)c1	1838905541	LFHBEXMPMBCKHY-OXJNMPFZSA-N	414.418	-0.263	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@@]2(C1)CN(C(=O)Cc1cc[nH]n1)CCO2	1839721340	FGURAPQORQVBDW-BOURKTIISA-N	418.498	-0.120	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H]3CCCO3)CCO2)C1	1840013147	BKORXFBPJGVFQB-OXQOHEQNSA-N	408.499	-0.096	30	20	HBED	
Cc1ccc(CCC(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cn1	1840041061	NIHBQERTZUFCLF-NRFANRHFSA-N	415.446	-0.133	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCNC(=O)c3ccc[nH]3)C2)C1	1840158332	KJBAQZIMWQUVJN-AUUYWEPGSA-N	424.523	-0.091	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](COC)NC(C)=O)C2)C1	1840293600	LELPWKSKICVIQX-GHTZIAJQSA-N	423.510	-0.213	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@]2(C1)CN(C(=O)CSc1nc[nH]n1)CCO2	1840379137	ZGEGCTUKEQYWEW-SFHVURJKSA-N	405.480	-0.233	30	20	HBED	
CS(=O)(=O)CCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1840550238	KWKDYQDXRUVNKL-GOSISDBHSA-N	424.479	-0.609	30	20	HBED	
C[C@@H](O)CN1CCN(C(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)CC1	445166799	PBAOLICSXOFGQJ-CYBMUJFWSA-N	400.414	0.347	30	20	HBED	
CCNC(=O)CN1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	480135569	NHNMTOZGCBJBLI-AWEZNQCLSA-N	407.496	-0.495	30	20	HBED	
CN1CCC(C#N)(NC(=O)[C@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)CC1	531054775	AXBOSSOSVSVWRS-ZDUSSCGKSA-N	405.480	-0.209	30	20	HBED	
N#Cc1ccc(OCCN2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1	533516141	DBZZHAFCSIEFMJ-KRWDZBQOSA-N	406.508	-0.142	30	20	HBED	
COc1ccc(S(=O)(=O)N2CC(Nc3c(C#N)c(=O)n(C)c(=O)n3C)C2)cc1	534659008	CLOJXDKINIDLLN-UHFFFAOYSA-N	405.436	-0.551	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1ccc(OCCN2CCN(C)CC2)cc1	540744772	SSPUZSRGSVLXLC-UHFFFAOYSA-N	403.483	-0.330	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NCCn1cnc(C#N)n1	588019632	FHDRIPOKNAQXQO-LBPRGKRZSA-N	420.451	-0.206	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@@H](C)C(=O)NC(=O)NCc2ccccc2)C1=O	726043844	TUEBYYKTCWXRHE-LBPRGKRZSA-N	416.390	-0.079	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc(OCC(=O)OC)cc2)CC1	735921714	PBBCKOMTMKXYQP-UHFFFAOYSA-N	423.491	-0.316	30	20	HBED	
CCN1C(=O)[C@H]2CN(C(=O)CC/N=C3/NS(=O)(=O)c4ccccc43)CCN2C1=O	752061908	LBKYAEMTXGTHEB-CYBMUJFWSA-N	419.463	-0.390	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NCCCOc2ccccc2F)CC1	761023303	GLXIBKLDUMYVBS-UHFFFAOYSA-N	412.487	-0.204	30	20	HBED	
C=Cn1cc(C=c2sc(=C(C#N)C(=O)NCCOC)n(CCSC)c2=O)cn1	772309880	BIMHDYCSSBRFDB-UHFFFAOYSA-N	419.532	-0.165	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cccc(N2CCC2=O)c1	794923329	OAFFONQVYZHQKH-UHFFFAOYSA-N	405.436	-0.477	30	20	HBED	
N#Cc1ccc(NCCNC(=O)C(=O)NC2CCN([C@@H]3CCC[C@H]3O)CC2)nc1	808338439	IESUPSHQOYFTQH-IAGOWNOFSA-N	400.483	-0.025	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2cc(C)nn2[C@@H]2CCS(=O)(=O)C2)C1=O	1115819810	GQLXHYMXYQWSGK-LLVKDONJSA-N	409.424	-0.534	30	20	HBED	
C#CCNC(=O)[C@H](C)N1CCNC(=O)CCN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)CC1	1131369665	SGNHRJVVZIIKSA-FWCYYJLNSA-N	402.495	-0.802	30	20	HBED	
CCS(=O)(=O)NCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)[C@H](C)CC#N	1696503994	LSNNABAGZIITIG-OLZOCXBDSA-N	418.545	-0.142	30	20	HBED	
N#CC1(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CS(=O)(=O)N4CCCC4)[C@H]3C2)CC1	1787503910	LUBVRPIQBDJCQB-JYJNAYRXSA-N	424.523	-0.305	30	20	HBED	
Cc1cc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)ncc1[N+](=O)[O-]	1787641211	YVBKPUDHXOBKCC-XEZPLFJOSA-N	416.390	-0.020	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C3(C#N)CC3)C[C@@H]21	1788639373	AQOYGKUPFOUAIK-QAETUUGQSA-N	421.450	-0.235	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(C#N)c[nH]3)[C@H]2C1	1789344652	NSLASSIVLQVQQW-GZIXRCOHSA-N	419.438	-0.456	30	20	HBED	
O=C1C[C@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)/C=N/O[C@@H]4CCCCO4)C[C@@H]32)CN1	1790856125	ASVGPWJNFCFGEM-QRHMFYHFSA-N	422.482	-0.369	30	20	HBED	
N#CC1(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CN4C(=O)C=CC4=O)[C@H]3C2)CCC1	1791396723	VVNYVEBHIBASRV-KKUMJFAQSA-N	400.435	-0.415	30	20	HBED	
O=C(C#Cc1ccccc1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CC(=O)NC1=O)C2	1795274812	VQFQAODPJXONOV-CWPLJXCYSA-N	410.430	-0.821	30	20	HBED	
CC(=O)N(C)CCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@H]1CCCCO1	1797808264	ABYLHYUSTSGWRY-FQWVCGABSA-N	424.498	-0.027	30	20	HBED	
C[C@@H](CC(N)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@@H]1CCCCO1	1797809898	HXDVKHBEJWRLCT-GUDSQQOTSA-N	410.471	-0.384	30	20	HBED	
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C/N=C/c1ccco1)n1cnnn1	1797839085	IIIWEKVOUAMXFI-WKZKRTRNSA-N	401.427	-0.464	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CC[C@H]2CCC(=O)N2C1	1799154452	YBQHUTMRNJIUSW-GUAITYKCSA-N	403.435	-0.935	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2)[S@](=O)c1ccccc1	1800216347	OUJJNBXCDIAYDE-PWLRLOPCSA-N	418.471	-0.140	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(OC)n(C)n3)C2)C1	1831396557	FOGXRHPWCJYFMP-MGPUTAFESA-N	420.466	-0.463	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3cncnc3)CCO2)C1	1833115285	ZEBLYRRWZQAPQU-OXQOHEQNSA-N	402.451	-0.486	30	20	HBED	
COc1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)n1	1833767553	BDRRJIUVMMISIC-IBGZPJMESA-N	403.391	-0.752	30	20	HBED	
C[C@@H](CN)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1835527902	PZMDIPUKHFRAPG-LAUBAEHRSA-N	407.511	-0.264	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCOC3)C2)C1	1835680788	LSGMDUJPRMXEDK-UZLBHIALSA-N	408.499	-0.239	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3nccn3)C2)C1	1835681375	XXEMWTKPGGZVEP-IBGZPJMESA-N	419.486	-0.984	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@]2(C1)CN(C(=O)c1n[nH]cc1[N+](=O)[O-])CCO2	1837793042	UITNDULWNURDLT-SFHVURJKSA-N	403.395	-0.199	30	20	HBED	
C[C@@H](S)C(=O)N1CCC(OC2CCN(C(=O)CC[C@H](N)C(N)=O)CC2)CC1	1837883129	FFXUUNAAOZFRBI-DOMZBBRYSA-N	400.545	-0.104	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc(O)[nH]3)C2)C1	1839174962	GKXAMRLEHUOLCR-IBGZPJMESA-N	422.438	-0.305	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)n1cnnn1)CCO2	1840474176	KNHFZKQGSNCEDV-RKVPGOIHSA-N	408.459	-0.718	30	20	HBED	
C[C@@H](C#N)CN(C)S(=O)(=O)N1CCCN(S(=O)(=O)N(C)C[C@@H](C)C#N)CC1	409579043	VBKBOYQHGIAYCK-GJZGRUSLSA-N	420.561	-0.333	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NCc2cccc(CN3CCC[C@H](C(N)=O)C3)c2)CCO1	410124130	SBQZTDLUVSEZSX-ROUUACIJSA-N	421.523	-0.057	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccnn2-c2ccc(C)nn2)CC1	477324729	LGUQUNUKPWTHFN-UHFFFAOYSA-N	412.454	-0.644	30	20	HBED	
CC(=O)N1CCN(CCNC(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	480788852	JQYSQKCYGLGMMZ-CQSZACIVSA-N	407.496	-0.495	30	20	HBED	
C=CCN(CC(=O)N1CCN(CC(=O)NC(C)(C)C)CC1)[C@@H]1CCS(=O)(=O)C1	553543551	IQRVLOMWBHMURP-MRXNPFEDSA-N	414.572	-0.280	30	20	HBED	
CN1CCN(C(=O)CCNC(=O)C(=O)N2CCN(c3ccccc3C#N)CC2)CC1	556101140	NCCJAKLNLBICHR-UHFFFAOYSA-N	412.494	-0.513	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@H]2CCN(c3cc(C)nn3C)C2=O)C1=O	580971833	GOOZOYBKEMJEKY-KBPBESRZSA-N	402.455	-0.805	30	20	HBED	
C[C@H](C(=O)NC1CCCC1)N1CCN(C(=O)C(=O)NC2CCN(CC#N)CC2)CC1	588126050	YPPZDKMCNIAIQX-MRXNPFEDSA-N	418.542	-0.318	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)[C@@H](NC(=O)C3CC3)[C@@H](C)O)CC2)o1	745738810	IRDRQIXKMIYYDD-BZNIZROVSA-N	419.438	-0.678	30	20	HBED	
C#CCOCCNC(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c1ccccc1	753229816	FHQKNRBHWMHPTK-OAHLLOKOSA-N	402.494	-0.466	30	20	HBED	
Nc1nsc(N2CCN(C(=O)C/N=C3/NS(=O)(=O)c4ccccc43)CC2)n1	753982301	XIHVFLYAYKVDCY-UHFFFAOYSA-N	407.481	-0.492	30	20	HBED	
CNC(=O)C[C@H]1S/C(=N\CCc2ccccn2)N(CCN2CCNC(=O)C2)C1=O	781104104	KYEPVJQHURBDPL-GUYLDNPGSA-N	418.523	-0.508	30	20	HBED	
Cc1nn(-c2ccccc2)c(N)c1C=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	794922757	LODWYGYBWACFSI-UHFFFAOYSA-N	417.451	-0.527	30	20	HBED	
C=CCNS(=O)(=O)c1cc(C(=O)NCCC(=O)NS(C)(=O)=O)ccc1F	800550877	ZHKHZWMNNRMXNO-UHFFFAOYSA-N	407.445	-0.514	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)N2CCC[C@H](C(N)=O)C2)c1	927569535	DRFRFDANKHEQFD-ZFWWWQNUSA-N	421.475	-0.133	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3CCC(=O)NC3)[C@H]2C1	1783626046	OEEHYMOSFMCEBF-VJEKPPECSA-N	418.494	-0.649	30	20	HBED	
C[C@H](C(=O)N1CC[C@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1)n1cnnn1	1784597440	CBYYFPKQTFTJIO-UZLBHIALSA-N	416.482	-0.237	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@]2(CN(C(=O)[C@@H](N)CN)CCO2)C1	1785574874	VCVASMNPXZRKAB-MDOVXXIYSA-N	423.514	-0.981	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3ccc(-n4cnnc4)cc3)[C@H]2C1	1786769532	JVVXRJASHGJIIY-SZMVWBNQSA-N	423.429	-0.051	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1cc(=O)n3[nH]nnc3n1)C2	1800220260	QXKAFWZJPOKHHX-RVMXOQNASA-N	416.442	-0.135	30	20	HBED	
O=C1C[C@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC2(O)CCCCC2)C3)CCN1	1801066971	JVTXTHDAKWYAFC-PDOICOKGSA-N	417.506	-0.199	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](CC)NC)CCO2	1835914070	JPSYJDAYVANYJC-UZLBHIALSA-N	411.499	-0.050	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc3cccnc3n1)CCO2	1836834428	LNVNQFUAJFWOAU-NRFANRHFSA-N	424.413	-0.212	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ncnn3C)C2)C1	1837394960	MLXUZIQUMFWWIZ-AUUYWEPGSA-N	407.471	-0.542	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](COC)NC(C)=O)CCO2	1837735173	GXVHHWSUTWBHKL-GHTZIAJQSA-N	423.510	-0.213	30	20	HBED	
Cc1cc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c(C)n1C	1838389029	FWNHYYBUSGRKSK-FQEVSTJZSA-N	403.435	-0.200	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CNC(=O)O3)C2)C1	1839222812	BJADROXUCVCXCN-QWQRMKEZSA-N	412.443	-0.648	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC[C@H]4[C@@H]3CCN4C(=O)CN3C(=O)CNC3=O)c2c1	1848032497	UXTZIQJOCCUHPC-GJZGRUSLSA-N	421.417	-0.198	30	20	HBED	
N#Cc1ccsc1N1CC[C@H](N2CCN(C(=O)C(=O)N3CCOCC3)CC2)C1=O	432902339	KNUYSRRJYWMWEI-HNNXBMFYSA-N	417.491	-0.272	30	20	HBED	
COC(=O)[C@@H](NC(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1)c1ccn(C)n1	470750928	GXYPKTDMPKPBBP-NHYWBVRUSA-N	405.436	-0.011	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@@H]3CC(=O)N4CCCC[C@@H]34)CC2)c1C#N	502252807	IRCCWEOAMFFKDI-CVEARBPZSA-N	413.482	-0.482	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@H]1CCCN1S(C)(=O)=O	510244148	SIRJHESIQCPJNP-TZMCWYRMSA-N	414.509	-0.235	30	20	HBED	
N#CCNC(=O)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	511032233	RUGRKZXRAPHVMG-UHFFFAOYSA-N	400.482	-0.221	30	20	HBED	
C#CCNC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c1ccc(CNC(C)=O)s1	745248105	FRVVTCHAEGLQPP-JTQLQIEISA-N	401.466	-0.656	30	20	HBED	
N#Cc1ccc(CC(=O)OCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1	750245883	MUMDMXGUKVUJCC-KRWDZBQOSA-N	405.476	-0.025	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cc3c4c(c2)CC(=O)N4CCC3)CC1	765112868	RJHCKFPFOHJFJC-UHFFFAOYSA-N	416.503	-0.422	30	20	HBED	
CC[C@@H](C#N)Oc1cc(CNC(=O)C(=O)NC[C@@H](C)S(N)(=O)=O)ccc1OC	781967798	OCFGSQRGTOYPGS-YPMHNXCESA-N	412.468	-0.214	30	20	HBED	
C=CCN1CC[C@H](OC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)C1=O	798589650	KHQARSQIYZRTDN-HNNXBMFYSA-N	407.448	-0.249	30	20	HBED	
COC(=O)[C@H](Cn1ccnc1)NC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	807281452	VPURDTDDSXZYCX-ZDUSSCGKSA-N	405.436	-0.330	30	20	HBED	
C#CCNC(=O)[C@@H](C)OC(=O)[C@@H](C)NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1	858004249	RJQBVAGRXJHUIC-CHWSQXEVSA-N	409.464	-0.264	30	20	HBED	
Cn1cc(/C=C2\CSC/C(=C\c3cn(C)c(=O)n(C)c3=O)C2=O)c(=O)n(C)c1=O	884293021	QLHIKCKXRHJLJC-ACFHMISVSA-N	416.459	-0.736	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COC(=O)[C@H]2CCOC2)CC1	921215699	BRBPJMWAOJCOEL-HNNXBMFYSA-N	407.448	-0.029	30	20	HBED	
C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)Cn1ccc(=O)n(C)c1=O	1000571288	UNUSTXRBZGWHMF-OWYFMNJBSA-N	402.451	-0.614	30	20	HBED	
CCn1cc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCO[C@H](C#N)C2)cn1	1766950024	LFXAXEMZCYIAPL-TZMCWYRMSA-N	408.488	-0.118	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)CN3CCN(C)CC3)C2)C1	1778261640	JQWPMRWPAKPCKE-UWJYYQICSA-N	408.543	-0.363	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CC#N)C2	1779404829	YDQIBVQIIZAKRO-GPMSIDNRSA-N	409.439	-0.091	30	20	HBED	
N=C(N)NCC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C/N=C/c2ccco2)C1	1779442215	CWHOUTZDCSMNJK-ZGBLAANGSA-N	404.471	-0.305	30	20	HBED	
N#Cc1cccc(C(=O)N2CC[C@@]3(CN(C(=O)CN4C(=O)CNC4=O)CCO3)C2)c1	1780593024	NUOABBRQUAJNMF-HXUWFJFHSA-N	411.418	-0.446	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(CN(C(=O)CS(=O)(=O)CC)CCO2)C1	1781263878	HSTRCJSBFLZXOB-SFHVURJKSA-N	416.496	-0.240	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1CC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1781366826	SIGLZEXKIYGFBZ-WYCILAGTSA-N	405.499	-0.091	30	20	HBED	
CC(C)NC(=O)OC(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783565009	GSDYAIDBBZRRPV-IBGZPJMESA-N	409.439	-0.183	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CC[C@H](N)C(N)=O)[C@H]2C1	1786891490	MXTZGQJYODHOEL-UVPYHEFZSA-N	410.515	-0.868	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](CC)NC(N)=O)[C@H]2C1	1787405445	NTNZKRUDLRDKSU-QIEWPSKMSA-N	421.498	-0.729	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1C(=O)C=CC1=O	1793610996	JSJXPSFOCFWAMQ-JGTCGTHISA-N	409.508	-0.155	30	20	HBED	
Cn1nncc1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COc1ccccc1C#N)C2	1794232087	LVHBZEJEZCZJPL-CCWDJLKJSA-N	410.434	-0.031	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(=O)n2[nH]cnc2n1	1795727301	ZHNYMDURPPOOAT-NFFDBFGFSA-N	416.438	-0.788	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)N1CCN(C)CC1	1799181922	XAJBVHRTACOWRK-IEWDOMPSSA-N	406.527	-0.750	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2)n1cnnn1	1801437655	TXNXNZDRUXKUAX-JMIZBKKASA-N	421.458	-0.647	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)C#CC(=O)O)C2	1802846950	JXNKPKJEGMRJFX-SLBVQIDZSA-N	401.423	-0.817	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCC(=O)NC1)CCO2	1829945330	CBOSNJGVWILDSQ-UTKZUKDTSA-N	423.510	-0.048	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(=O)c3ccco3)C2)C1	1831387425	PJJKVSZBSINCDK-FOIQADDNSA-N	404.419	-0.043	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCNC(=O)C3)C2)C1	1831434568	ZQHRSBGQFXYBBD-GQIGUUNPSA-N	409.483	-0.440	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnnn3C)CCO2)C1	1833234684	GEBJPBXQYAILPM-RDTXWAMCSA-N	408.459	-0.314	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cc(O)nc(O)c4)C3)C2)CC1	1835342519	UDHIFEVCWKCYJX-LJQANCHMSA-N	402.407	-0.133	30	20	HBED	
CNCCCC(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1835664894	UZIGNNNPNFDSEB-YRXLECQKSA-N	409.531	-0.086	30	20	HBED	
CCc1ccnc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1	1836360861	SFXIAHITSVLHSZ-FQEVSTJZSA-N	401.419	-0.198	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc(O)[nH]3)C2)C1	1837398445	ABQZIQOZAIMWPY-LIRRHRJNSA-N	408.455	-0.242	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)N3CCN(C)CC3)C2)C1	1840168949	AHNPCIPDSDFZTH-SIKLNZKXSA-N	420.554	-0.118	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)c3ccc4nc[nH]c4c3)CC2)CCO1	409499650	IFYDKIYZTIOEJL-AWEZNQCLSA-N	404.452	-0.210	30	20	HBED	
N#CCNC(=O)CNC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	509004121	FFQXYZMXKDPVII-UHFFFAOYSA-N	421.479	-0.054	30	20	HBED	
COc1cc(C#N)ccc1NC(=O)C(=O)N1CCN(C(=O)C(=O)NC(C)C)CC1	545296643	ONIUCMOPDAXMLQ-UHFFFAOYSA-N	401.423	-0.299	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCNC(=O)CC2CCCC2)CC1	553003786	UXZXILDGXZHCOG-UHFFFAOYSA-N	407.515	-0.755	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@H]2CCCN(Cc3ccccn3)C2=O)C1=O	573717176	VTJILIMELYODDB-IRXDYDNUSA-N	413.478	-0.066	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)N2CCN(Cc3cccs3)CC2)CC1	728571093	VAUMPFLNNIUTTK-UHFFFAOYSA-N	403.552	-0.241	30	20	HBED	
CC(C)CC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CCS(C)(=O)=O	729671956	YRMMXRGZZNPZEJ-UHFFFAOYSA-N	422.532	-0.194	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)N2C[C@@H](O)C[C@@H](O)C2)c1	752120623	PJBRTDPWGHDXJF-KWELMUNVSA-N	424.479	-0.608	30	20	HBED	
C=CCNc1ncc(C(=O)OCC(=O)NC(=O)N[C@H]2CCS(=O)(=O)C2)s1	778132144	OKNWZPHJKDVVQX-VIFPVBQESA-N	402.454	-0.089	30	20	HBED	
CC(=O)N[C@H]1CCCN(C(=O)COC(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1	795324020	LPAQYCBMCLAQIO-HNNXBMFYSA-N	422.463	-0.493	30	20	HBED	
C#CCC[C@@H](O)CNC(=O)C(=O)N1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21	799286639	ILJJXGXBTAAXFF-QAPCUYQASA-N	415.446	-0.470	30	20	HBED	
CCN=c1nc(NCC)n2c(SCC(=O)NCCn3cnc(C#N)n3)n[nH]c2n1	804619790	DTRXRFGYZNZXLJ-UHFFFAOYSA-N	416.475	-0.824	30	20	HBED	
NS(=O)(=O)C[C@@H]1CCCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1	1325157098	DVKYHSYNJUTCTC-LLVKDONJSA-N	400.482	-0.748	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1CCS(=O)(=O)N(C)C	1541657866	XHLSVCKTOPVQKL-OAHLLOKOSA-N	401.468	-0.250	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@]2(CN(C(=O)CN3CC(=O)NC3=O)CCO2)C1	1781389974	BIFVYMKPDTVPES-ACJLOTCBSA-N	409.443	-0.831	30	20	HBED	
CN1CCCn2nc(C(=O)N3CC[C@]4(CN(C(=O)C#CC(=O)O)CCO4)C3)cc2C1	1782565032	RRORFJDTUJNZQA-FQEVSTJZSA-N	415.450	-0.750	30	20	HBED	
C=CCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COCCOCCOCCOC	1800849160	OXKQFHQWUHGMTD-XEMDLRDOSA-N	414.499	-0.152	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@H]1CCc2nc(NC(=O)Cn3cnnn3)sc2C1	1815676323	XICAXNTVTFPWPI-GZTOBOFZSA-N	416.467	-0.400	30	20	HBED	
CN[C@H](CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](S)C(C)C)CCO2)C(=O)O	1831486691	DPPNVEVWTUQNRJ-QIIPPGSGSA-N	417.528	-0.540	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1831603660	VKXXYSPNESWIBB-QRWLVFNGSA-N	423.514	-0.764	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3n[nH]c(C)c3F)CCO2)C1	1833667482	USZHEBSWNAUDKO-IFXJQAMLSA-N	408.430	-0.034	30	20	HBED	
Cn1ccnc1C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1834396183	RMXICLKHWHBWFZ-BOURKTIISA-N	418.498	-0.038	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CCC(=O)N1)CCO2	1835307793	IWQRPPLQUMAVEC-QRWLVFNGSA-N	423.466	-0.769	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CSC(=N)N)CCO2	1835505365	VXWCBSHXSGQNFL-INIZCTEOSA-N	402.542	-0.011	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)[C@@H](N)Cc4cscn4)CCO3)C2)CC1	1836475454	RRJLQKGCRLYZKO-KXBFYZLASA-N	419.507	-0.227	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](O)N1CCOCC1)CCO2	1837520824	FBGBYNALCRKJJU-XKGZKEIXSA-N	411.499	-0.694	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1839878657	HSVFXRXBRAVWTL-AMKVXVQZSA-N	420.466	-0.321	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cc(CO)on4)C3)C2)CCC1	1840815090	WFQNQRLMEACNOO-LJQANCHMSA-N	404.423	-0.069	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1CCN(C(=O)OCC)CC1)CCO2	1840817853	XBTWLVWRWSGRTG-HXUWFJFHSA-N	407.467	-0.056	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)[C@H](C)NS(=O)(=O)CC)C1	1841579961	VWTYKUFWJPMBSH-DANTVBBOSA-N	412.512	-0.624	30	20	HBED	
O=C(c1cc(=O)n2[nH]nnc2n1)N1CC2(CCCN2C(=O)C/N=C/c2ccco2)C1	1844314072	RWUGKSDHHSOAJP-UFWORHAWSA-N	410.394	-0.658	30	20	HBED	
C[C@@H]1CCC[C@H](NC(=O)CN2CCN(S(=O)(=O)N3CCO[C@@H](C#N)C3)CC2)C1	410163759	ZWLMADFWNVJEHS-IKGGRYGDSA-N	413.544	-0.232	30	20	HBED	
N#Cc1c(F)cccc1-n1ccc(NC(=O)C(=O)N2CCC[C@@H](S(N)(=O)=O)C2)n1	437347939	RBJJQKMFNNEOFD-LLVKDONJSA-N	420.426	0.101	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1CC(=O)NCCCN(C)S(C)(=O)=O	464858723	QNQMYICLZOSHHK-CQSZACIVSA-N	409.516	-0.744	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NCCn2cnc(C#N)n2)cc1	508372661	VBDHXIYEUSVCHX-UHFFFAOYSA-N	417.451	-0.289	30	20	HBED	
C=CCN(C(=O)Cn1cc(Br)c(O)nc1=O)[C@@H]1CCS(=O)(=O)C1	516699014	OVUAXLPUEQNOSZ-SECBINFHSA-N	406.258	-0.087	30	20	HBED	
CCN1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1=O	541701200	GFKLLAACNOFKJJ-UHFFFAOYSA-N	419.507	-0.445	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@@H](C)CO[C@H]3CCOC3)CC2)c1C#N	570360473	SRJQDYPGYNJMSA-ZFWWWQNUSA-N	404.471	-0.441	30	20	HBED	
C[C@H]1CS(=O)(=O)C[C@H]1NC(=O)C(=O)Nc1ccn(-c2cccc(F)c2C#N)n1	583465099	SZMNZOYDJQYSIN-GXFFZTMASA-N	405.411	0.371	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)C(=O)Nc1cccc2c1CCN2S(C)(=O)=O	755347276	CGKDDXXDRNQBHP-UHFFFAOYSA-N	415.493	-0.336	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cnn(CC)c2)c(=O)n1Cc1ccon1	765147025	ZJPIWMPZLDUSPW-UHFFFAOYSA-N	410.459	-0.032	30	20	HBED	
C=CCNC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)o1	914818526	XIIZRACDSRGHAY-UHFFFAOYSA-N	401.397	-0.531	30	20	HBED	
CCN1CCN(C(=O)CC2CCN(C(=O)Cn3cc(C#N)c(O)nc3=O)CC2)CC1	1465085899	NOCAADOQSGLUTF-UHFFFAOYSA-N	416.482	-0.387	30	20	HBED	
CNC(=O)[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2Cc2ncn(C)n2)CCO1	1696962672	LJNSGBGTMSYBJX-OAHLLOKOSA-N	407.438	-0.055	30	20	HBED	
O=C(/C=N/N1CCCCC1)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C1=NNC(=O)C1)C2	1779364450	RCLIOKYIBNMORA-JFVAUKISSA-N	418.498	-0.152	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)Cn1ccccc1=O)C2	1782010207	CCNMUGHHOJORQU-FOIQADDNSA-N	401.419	-0.550	30	20	HBED	
CCC[C@@H](NC(C)=O)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782017874	PTEWGVXYGMRWSC-JXXFODFXSA-N	407.467	-0.107	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CS(=O)(=O)N4CCCC4)C[C@@H]32)CC1	1786694741	JVRYCSBIYLDTSW-JYJNAYRXSA-N	424.523	-0.305	30	20	HBED	
O=C(O)C#CC(=O)Nc1ccc(C2(NC(=O)[C@@H](O)N3CCOCC3)CCC2)cc1	1791447065	USPOWGRIMCJBTQ-LJQANCHMSA-N	401.419	-0.141	30	20	HBED	
Cn1c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C(C)(C)NCCC#N)cccc1=O	1795597852	HTEKDTIDUBFTER-JLVBRIDZSA-N	415.494	-0.130	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1cc(Cl)cn1	1795758459	ZQTXNEIYHQQFBY-CNWIRUGESA-N	421.885	-0.016	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCNC(=S)NC	1797754987	VXXLDQZGMVMYRH-HLPPOEQASA-N	412.556	-0.367	30	20	HBED	
COc1cc(C#N)cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@@H]2C[C@H](O)CN2)C3)c1	1798579028	WVKHYJPVVRWAPZ-MGGVOPSTSA-N	414.462	-0.507	30	20	HBED	
N#Cc1ccc(CC(=O)NC2CCN(C3CCN(C(=O)[C@@H](N)CN)CC3)CC2)cc1	1833106721	QGSCSKRDRRVWPD-FQEVSTJZSA-N	412.538	-0.042	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(O)n(C)n3)CCO2)C1	1833400844	NRXRWFBFDPFMQS-LIRRHRJNSA-N	406.439	-0.766	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cccc(=O)n3O)CCO2)C1	1833470235	XSISNJHLZWXETL-FOIQADDNSA-N	419.434	-0.806	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cccc(=O)n3O)CCO2)C1	1833470236	XSISNJHLZWXETL-MGPUTAFESA-N	419.434	-0.806	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCNC3=N)CCO2)C1	1835637840	PGBOCQXAXLUUQX-HNAYVOBHSA-N	424.502	-0.916	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)C3Cc4ccccc4C3)C2)C1	1840045076	PZXBFAMGFZZUNE-JOCHJYFZSA-N	412.442	-0.054	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)[C@@H](C)[C@H]2SC(=N)NC2=O)C1	1843401999	LTOLPPOEEYMUNE-NBQFXCCRSA-N	419.507	-0.149	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(CCCN2C(=O)C2=NNC(=O)C2)C1	1844225141	OPPKRTYFSXSUPP-ZDUSSCGKSA-N	417.466	-0.018	30	20	HBED	
C[C@@H]1CCC[C@@H](NC(=O)CN2CCN(S(=O)(=O)N3CCO[C@@H](C#N)C3)CC2)C1	410163762	ZWLMADFWNVJEHS-ZACQAIPSSA-N	413.544	-0.232	30	20	HBED	
N#Cc1ccc(NC(=O)C(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)c(F)c1	433522567	UTGSENBZWSJQOG-UHFFFAOYSA-N	401.398	-0.071	30	20	HBED	
Cc1ccc(NC(=O)C(=O)NCC(=O)NCC#N)cc1S(=O)(=O)NC(C)(C)C	509014237	INNCIWXTEJDURH-UHFFFAOYSA-N	409.468	-0.234	30	20	HBED	
C[C@H](NC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1)[C@@H](C)N1CCOCC1	572746921	UBUBXSRFGZLWEH-JKSUJKDBSA-N	400.483	-0.173	30	20	HBED	
CN(C)S(=O)(=O)NCC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	590420855	RKGBKYQVELIANY-UHFFFAOYSA-N	408.440	-0.149	30	20	HBED	
Cn1nc(Br)c2c(=O)n(CC(=O)OCCn3ncc(C#N)c3N)cnc21	729811009	MWAKHIVHNDKNRH-UHFFFAOYSA-N	421.215	-0.214	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COC(=O)C2(C(N)=O)CC2)CC1	731727391	JGVIMRYGRHCWEA-UHFFFAOYSA-N	420.447	-0.800	30	20	HBED	
COC(=O)CNC(=O)[C@H](C)OC(=O)CC[C@@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O	733831276	QXCXTGYYTJKPFJ-FZMZJTMJSA-N	416.390	-0.016	30	20	HBED	
COC(=O)[C@@H](OC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)c1ccc(C#N)cc1	740205124	NTTFHJWQYALRIL-HNNXBMFYSA-N	411.374	-0.237	30	20	HBED	
CS(=O)(=O)CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	742270956	GEBKAFWYPBMREA-UHFFFAOYSA-N	421.522	-0.761	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(Cn3cc4c(c(C#N)c3=O)CCC4)CC2)CC1	766612765	QDZIRKASTCJGQZ-UHFFFAOYSA-N	420.539	-0.724	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(OCCN(C)C)cc1	771897445	MZMCOJHIDYWPFD-UHFFFAOYSA-N	423.495	-0.273	30	20	HBED	
Cn1c(N)c(C(=O)COC(=O)[C@@](C)(C#N)CC(=O)OC(C)(C)C)c(=O)n(C)c1=O	780177169	SNLGMAPEHWISFI-GOSISDBHSA-N	408.411	-0.346	30	20	HBED	
COC(=O)COc1ccc(C=c2sc(=C(C#N)C#N)n(C)c2=O)cc1[N+](=O)[O-]	788767244	RWYKZMFXXCKDPD-UHFFFAOYSA-N	400.372	-0.067	30	20	HBED	
N#Cc1ccccc1OCC(=O)OCC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	795568704	HZUWKWWLYIRUPR-MRXNPFEDSA-N	421.475	-0.188	30	20	HBED	
CC(C)C[C@H](NS(=O)(=O)N1CCO[C@@H](C#N)C1)C(=O)N1CC[C@@H](N(C)C)C1	1464049950	SVELEZSRIJAKNJ-PMPSAXMXSA-N	401.533	-0.378	30	20	HBED	
N#Cc1c[nH]c(=O)n(CC(=O)NCC(=O)Nc2ccccc2Br)c1=O	1559428835	YXDITQHOFCLHBI-UHFFFAOYSA-N	406.196	-0.074	30	20	HBED	
CS(=O)(=O)c1ccc([C@H]2CN(S(=O)(=O)N3CCO[C@@H](C#N)C3)CCO2)cc1	1665225585	XIQRGOKGDPNITH-GOEBONIOSA-N	415.493	-0.067	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1778855184	PESNEMFIQJIHQD-UGSOOPFHSA-N	407.475	-0.050	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](O)NC(=O)OCC)C[C@@H]21	1784485564	PVCVQPLXYQGBRZ-WNZSCWOMSA-N	411.455	-0.931	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc(O)nn1)C2	1795598004	RYVAMWCJPQOSOG-YWVIFJGQSA-N	402.455	-0.333	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1CCN(C)CC1)C2	1797708368	UCQOEDXFOJKRBP-DMUMMCEESA-N	422.570	-0.213	30	20	HBED	
CS(=O)(=O)N1CCC(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C#CC(=O)O)CC1	1801989733	HBJXLVIBUIRTJI-QDMKHBRRSA-N	411.480	-0.616	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)c2cnncc2C(=O)O)[C@@H]1c1cccnc1	1810803077	CWBWXGWBQHQMLS-ACJLOTCBSA-N	423.385	-0.023	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnoc3COC)C2)C1	1831392830	PEWOVGMULRVTBA-FOIQADDNSA-N	421.450	-0.071	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccn(C)n1)CCO2	1834240505	XLLDMPKOWVRXML-BBIZLLLXSA-N	417.466	-0.652	30	20	HBED	
Cn1cncc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1834324615	HLXZPTBHRRKWAG-FQEVSTJZSA-N	418.498	-0.228	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@@]2(CN(C(=O)CCc3nc(N)n[nH]3)CCO2)C1	1837268719	NUSNRTCSCHADFF-GOSISDBHSA-N	405.459	-0.674	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc([N+](=O)[O-])[nH]1)CCO2	1838828292	MNEXCCOETKHVHM-QGZVFWFLSA-N	406.351	-0.919	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)CC34CCCN3CCC4)C2)C1	1840043819	VYFUFXLBXLYFON-OAQYLSRUSA-N	419.478	-0.451	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3nccnc3C(N)=O)C2)C1	1840168466	KFUAARUYEWRBCS-FQEVSTJZSA-N	415.450	-0.551	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)CSc4nc[nH]n4)CCO3)C2)CC1	1840379994	RAKUNOKHTSKGDV-QGZVFWFLSA-N	406.468	-0.343	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC[C@H]4[C@@H]3CCN4C(=O)C[C@H]3NC(=O)NC3=O)c2c1	1848129270	DLQBBFGNBGTMFC-ILXRZTDVSA-N	421.417	-0.152	30	20	HBED	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)c1	25963468	HZPMVKFOIYBWBS-UHFFFAOYSA-N	415.406	-0.512	30	20	HBED	
CN1CCN(C(=O)c2ccc(CNS(=O)(=O)N3CCO[C@H](C#N)C3)cc2)CC1	409572927	HPTZLXIRTQSXLZ-QGZVFWFLSA-N	407.496	-0.367	30	20	HBED	
CSCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccnn2C)c1=O	443549530	HAVYJSSDHJSQHE-UHFFFAOYSA-N	419.532	-0.632	30	20	HBED	
N#Cc1c(Cl)cccc1S(=O)(=O)N[C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	444025089	SBBXNNQSNAMTMB-UONOGXRCSA-N	419.912	-0.012	30	20	HBED	
CNS(=O)(=O)C[C@@H]1CCCN1C(=O)C(=O)Nc1cnn(-c2ncccc2C#N)c1	460713410	GMKFLVZPAMKQCT-AWEZNQCLSA-N	417.451	-0.382	30	20	HBED	
CCS(=O)(=O)N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	481251404	DGBADURYOGHQNW-ZDUSSCGKSA-N	414.509	-0.281	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)C(=O)NCCCN3CCCC3=O)C2=O)cc1	549918542	NWDBVHBQTKQZDP-QGZVFWFLSA-N	411.462	-0.096	30	20	HBED	
N#Cc1ccc(N2C(=O)C[C@@H](N3CCN(C(=O)C(=O)N4CCCC4)CC3)C2=O)cc1	556662784	HQGJEFAZYZFCGH-QGZVFWFLSA-N	409.446	-0.043	30	20	HBED	
CC(C)(C#N)CCS(=O)(=O)NC1CCN(S(=O)(=O)N2CCOCC2)CC1	564004494	KEOXKPRFONDSHM-UHFFFAOYSA-N	408.546	-0.113	30	20	HBED	
C=CC[C@H](CO)NC(=O)C(=O)N1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21	680447731	WKPWQIUDQHLFIL-PBHICJAKSA-N	403.435	-0.307	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(C)c2c(=O)n(C)c(=O)n(C)c2n1	738856057	POZXCPQLQXQMLY-JTQLQIEISA-N	403.395	-0.502	30	20	HBED	
C[C@H](CC(=O)N1CCN(C(=O)CN(C)C)CC1)/N=C1/NS(=O)(=O)c2ccccc21	742532617	XKFHFSVCZDOKBG-CQSZACIVSA-N	421.523	-0.264	30	20	HBED	
C#CCN1CCN(C(=O)CN2CCC[C@H](S(=O)(=O)N(C)CCOC)C2)CC1	753786928	XKLCTAXJBWSQST-KRWDZBQOSA-N	400.545	-0.864	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccc([N+](=O)[O-])cc2)c1=O	758056992	CIGIFMJTBKUPCG-UHFFFAOYSA-N	424.438	-0.187	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(C3CCOCC3)C[C@H]2C)c1=O	782914201	QWHRSANFQKOUKA-MRXNPFEDSA-N	405.499	-0.314	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)N2CCNC(=O)CC2)c1	784459947	SZDNLOHTSWDITM-QNGOZBTKSA-N	421.479	-0.214	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)COCc3ccnn3C)CC2)o1	792498376	PZAGVJOZGLUJJK-UHFFFAOYSA-N	402.411	-0.003	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NCc2cnn(C)n2)c1	807436313	CRQHAYUSJQNEEM-PXLXIMEGSA-N	419.467	-0.117	30	20	HBED	
CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CC(=O)N(C)C(=O)C1	819727716	IQAORULAGDTBEK-ZDUSSCGKSA-N	406.464	-0.033	30	20	HBED	
CCS(=O)(=O)NC1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	915642780	JKPNWYMIHVLDMG-UHFFFAOYSA-N	414.509	-0.345	30	20	HBED	
CS(C)(=O)=NS(=O)(=O)N1CCN(C[C@@H](O)COc2ccccc2C#N)CC1	1654452739	YTIXHRWKTXRAGK-OAHLLOKOSA-N	416.525	-0.112	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)CN3C(=O)C=CC3=O)CCO2)C1	1778976321	OOPSHHKOKPFKMT-JLTOFOAXSA-N	405.451	-0.686	30	20	HBED	
O=C(/C=N/N1CCCCC1)NC[C@@]12CCCO[C@@H]1CCN(C(=O)Cn1cnnn1)C2	1779362375	GKSNYJXSKAAKSH-YVCMOLFXSA-N	418.502	-0.341	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1CC[C@]2(CN(C(=O)/C=N/O[C@@H]3CCCCO3)CCO2)C1	1781366923	UIIKPEJFCLSQGM-JQLXVZQHSA-N	422.482	-0.034	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)Cn3ccncc3=O)C2)C1	1782663920	CSAZZJOXPMDPRE-HNAYVOBHSA-N	405.455	-0.126	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CNC(N)=O)C1	1783288592	RUIMKMSAIAQZLZ-AUUYWEPGSA-N	410.471	-0.322	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3C(=O)CNC3=O)[C@H]2C1	1784954284	RBLXZUNOPUBBDY-ZQDZILKHSA-N	422.482	-0.909	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCNC(=O)c3ccc[nH]3)[C@H]2C1	1785250045	ZKRYVXLNOYLPTB-DZKIICNBSA-N	416.434	-0.798	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)C3(C#N)CCC3)C2)C1	1785363272	JYCTYJLKJYPPFR-KDOFPFPSSA-N	412.512	-0.162	30	20	HBED	
CN[C@@H](CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(C#N)c[nH]3)C[C@@H]21)C(=O)O	1786898851	RUKSHDZGJVIMKS-SDADXPQNSA-N	403.439	-0.458	30	20	HBED	
N#Cc1cc(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)[C@@H](N)CN)[C@H]3C2)ccc1F	1787427750	QMPBVVQHFXRHPK-IKICRFKJSA-N	403.458	-0.494	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCc3nc(N)n[nH]3)[C@H]2C1	1788504048	ULBAUYRMIWJFGZ-AJNGGQMLSA-N	404.471	-0.663	30	20	HBED	
O=C(/C=N/N1CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3cncn3)C[C@@H]21	1788601869	VCBFDJADFSEDNW-MAMRZYFJSA-N	403.487	-0.271	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccn(CCOC)n1)C2	1793342956	BRZHGBHCDOPMBY-CUSZFKRNSA-N	404.467	-0.229	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)Cn1cccn1	1794203433	JTRYNVOZOGAIKZ-HPJNQMGJSA-N	415.494	-0.033	30	20	HBED	
Cn1nncc1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2	1794228268	MABBGUYGBXNEPJ-JLVBRIDZSA-N	401.467	-0.283	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@H](NC)C(=O)O	1795645531	MAHQISCGAITINE-LOUJCGABSA-N	411.455	-0.852	30	20	HBED	
Cc1nn[nH]c1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1795978049	UBWNWZUEABIFEV-DGMGIQFWSA-N	406.443	-0.155	30	20	HBED	
CC(=O)N1CCN(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C2(C#N)CCC2)C3)CC1	1797306374	XVAONBWOGAAHIJ-IZZQQSIFSA-N	417.510	-0.566	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnn2c1OCCC2	1799933145	NGIPPNBTJOGLSA-PNBKFKSVSA-N	402.451	-0.093	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812874488	WIMILYBJAQJMSM-KSSFIOAISA-N	407.448	-0.390	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](N)[C@H](C)CC)C2)C1	1829765310	UMJBJJIRCBTDPW-ONUPVFOFSA-N	422.526	-0.325	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C)nn3C)C2)C1	1831392043	ZFXVZJOJSVXBLW-OXJNMPFZSA-N	404.467	-0.163	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C(=O)OCC)CC3)C2)C1	1831402052	MJQIMPGQCXQQKD-OXJNMPFZSA-N	422.478	-0.176	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CSCC(=O)O)C2)C1	1831402362	WQPDYMXAIQUBNP-KBXCAEBGSA-N	414.480	-0.701	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1832456336	NABSTZUXNPPWPU-GOSISDBHSA-N	424.527	-0.305	30	20	HBED	
C[C@@](O)(C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1)C(F)(F)F	1833641942	QTWRONPDVDZYBR-QGZVFWFLSA-N	419.400	-0.041	30	20	HBED	
N#CCCC(=O)NC1CCN(C2CCN(C(=O)CNCP(=O)(O)O)CC2)CC1	1834605757	OBPZKCLABJPLGX-UHFFFAOYSA-N	415.431	-0.413	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@]2(CN(C(=O)C#Cc3ccccc3)CCO2)C1)n1cnnn1	1835101524	FJFNXVXLUKKHPS-UWJYYQICSA-N	424.461	-0.258	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1nccc3occc13)CCO2	1836295386	JTVVXEOTIYLFBQ-FQEVSTJZSA-N	413.386	-0.014	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=C\C(=O)NC3CC3)CCO2)C1	1837247810	FAWMTFOKLUOAHU-RXPVHBRLSA-N	421.494	-0.131	30	20	HBED	
C[C@@H](CC(N)=O)C(=O)N1CCOC[C@@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837559733	DGBNIYQNJHHVAL-DOSNPTOISA-N	420.466	-0.334	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccc(O)nc3)CCO2)C1	1838645759	XGGPKIKLMWLYPG-MGPUTAFESA-N	403.435	-0.105	30	20	HBED	
C[C@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1)n1cncn1	1840419913	VCNSGOKILNRSGH-KUHUBIRLSA-N	413.438	-0.191	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H]3CCOC3)CCO2)C1	1840534378	HTJRWKBASOIHKF-JXFKEZNVSA-N	408.499	-0.239	30	20	HBED	
Cc1ccc(S(=O)(=O)NCCN(C)S(=O)(=O)N2CCO[C@H](C#N)C2)cc1	410134315	HYJHYZCPACDYOP-CQSZACIVSA-N	402.498	-0.326	30	20	HBED	
CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)[C@]1(CO)CCOC1	461382194	SWMBZVGAWMWLKW-IBGZPJMESA-N	422.507	-0.526	30	20	HBED	
COc1cc(C#N)ccc1S(=O)(=O)NCCNS(=O)(=O)Cc1ccon1	464218898	UJORLCGGKKGYOD-UHFFFAOYSA-N	400.438	-0.047	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	531795109	IZMPYGGZXDFXSM-RGTXSCMUSA-N	410.434	-0.452	30	20	HBED	
COCCN1CCC[C@@H]1CNC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1	552937793	PBARCAXBJUODGI-QGZVFWFLSA-N	400.483	-0.171	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccc(F)c(F)c2)c(=O)n1CC(N)=O	555736433	GSKKCLGMJZCRBC-UHFFFAOYSA-N	406.414	-0.297	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCc2cccc(S(=O)(=O)NC)c2)C1=O	559794634	GCWUVPKJOYKZPS-OAHLLOKOSA-N	408.480	-0.544	30	20	HBED	
Cc1nsc(N2CCN(S(=O)(=O)N3CCS(=O)(=O)CC3)CC2)c1C#N	564410534	AUOJNUAJLNQXDU-UHFFFAOYSA-N	405.527	-0.580	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCC(C)(C)NS(C)(=O)=O	610806599	KTPBGWYWVLQPNT-NSHDSACASA-N	402.498	-0.331	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCCNC(=O)C2)CC1	726791371	QMEYMADQRPMHGI-UHFFFAOYSA-N	405.480	-0.787	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@@H]2CC(=O)N(Cc3ccc(OC)cc3)C2)CC1	728530678	MNLOSEKDBQDUIO-GOSISDBHSA-N	412.490	-0.063	30	20	HBED	
CCOC(=O)CON=C(C(=O)N[C@H]1CCCN(c2ccn(C)n2)C1=O)c1cc[nH]n1	772310571	ASCRPSYLXQVWPX-ZDUSSCGKSA-N	417.426	-0.261	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)NCCNS(=O)(=O)c2cccnc2)c1	773070794	SDXBVAGVJRVRGG-UHFFFAOYSA-N	422.488	-0.299	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CC(n2cc([C@@H](C)O)nn2)C1	779559204	RCIDSRZMGBYNOV-NWDGAFQWSA-N	404.452	-0.047	30	20	HBED	
Cc1nc(S(=O)(=O)NCC(=O)N2CCN(c3ccc(C#N)nc3)CC2)cn1C	801287145	IYVRTEYNJKFONO-UHFFFAOYSA-N	403.468	-0.378	30	20	HBED	
C#CCN=c1nc(N2C[C@H](C)O[C@H](COC)C2)[nH]c(N2C[C@@H](C)O[C@@H](COC)C2)n1	804644156	BFZVXMLYPDUPFN-WNKDZCFJSA-N	420.514	-0.181	30	20	HBED	
C[C@@H]1C[C@H](NC(=O)C(=O)NCCNc2ccc(C#N)cn2)C(=O)N1c1cnn(C)c1	809007011	NTAJKGFELKLMIO-DOMZBBRYSA-N	410.438	-0.475	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCNC(=O)C2)cc1	918286780	MDKKAAVNFDGTAG-XSFVSMFZSA-N	407.452	-0.604	30	20	HBED	
CNS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)[C@@H](C)CC#N	1729741212	RWBRMDFWSDGBII-NWDGAFQWSA-N	404.518	-0.532	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H](COC)NC(C)=O)C1	1779552965	DXBNFWYXWQBZBJ-QTQZEZTPSA-N	423.510	-0.310	30	20	HBED	
CN(C)C(=O)C(=O)N1CCO[C@@]2(CCN(C(=O)c3n[nH]c4ccc(C#N)cc34)C2)C1	1782194884	PIFPXMUVMMSMMH-HXUWFJFHSA-N	410.434	-0.034	30	20	HBED	
C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H](Cc2cnc[nH]2)NC(C)=O)C1	1782469329	OHYKCYRJZWCWLH-MBOZVWFJSA-N	401.467	-0.396	30	20	HBED	
C=CCSCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3C(=O)CNC3=O)[C@H]2C1	1784950424	KWFVLYVXEKMMBK-IHRRRGAJSA-N	410.496	-0.563	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cc3ccc4ncnn4c3)[C@H]2C1	1789718001	LWHCEBZMKMQWKM-JYJNAYRXSA-N	411.418	-0.661	30	20	HBED	
N[C@@H](Cc1cccnc1)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1	1791075596	BRQYKQSNXARUMY-QAETUUGQSA-N	400.435	-0.981	30	20	HBED	
COC(=O)[C@H]1CC=CC[C@H]1C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21	1791239153	RIBZRWGEOWFBFC-QEOTZNIISA-N	418.446	-0.191	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1cc([N+](=O)[O-])cn1	1794000588	FGKNIGSNOXDLQU-ZJOBFFGXSA-N	405.411	-0.581	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@@]2(C1)CN(C(=O)c1cc[nH]n1)CCO2	1831764530	ULHRNSZUMOLCQI-MRUVXERFSA-N	404.471	-0.049	30	20	HBED	
C=CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc3n(n1)CCNC3=O)CCO2	1834564941	LNPCAHGJMVVAEJ-LJQANCHMSA-N	403.439	-0.727	30	20	HBED	
COc1cc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC4CC4)C3)C2)nn1C	1838831844	IPTCEKITKWOACC-FQEVSTJZSA-N	402.451	-0.088	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@]2(C1)CN(C(=O)Cn1ccncc1=O)CCO2	1839662537	SDOYJQGKPKEBQJ-FQEVSTJZSA-N	400.435	-0.887	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCNC(C)=O)CCO2)C1	1839884909	PIBXEXWFVKUPRV-OXJNMPFZSA-N	411.499	-0.458	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cncn3)C2)C1)C(F)(F)F	1839892353	JALAUTFVDCVSNJ-OAHLLOKOSA-N	403.361	-0.147	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccnc(Cl)n3)C2)C1	1840042427	VAPXHMAGDDOWLV-KRWDZBQOSA-N	408.798	-0.712	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](CCN)C(=O)N1CCCC12CN(C(=O)C#CC(=O)O)C2	1842912439	PZRCMYUQHYWJAU-CYBMUJFWSA-N	408.455	-0.480	30	20	HBED	
N#Cc1cccc(CCC(=O)N2CC3(CCCN3C(=O)CN(CCO)CCO)C2)c1	1846032742	ZRNCJWOYWXAKDH-UHFFFAOYSA-N	414.506	-0.019	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(C(=O)c3ccc(OC)cc3)CC2)C1=O	53271003	WISOTSSLKHRQPJ-UHFFFAOYSA-N	414.418	-0.044	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(C(=O)[C@@H]4CCCO4)CC3)CC2)o1	106258173	QUCDBFRKDMRSOX-KRWDZBQOSA-N	416.482	-0.174	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCO[C@H](CN3C(=O)c4ccccc4C3=O)C2)CCO1	409514910	BWLOZUIPCZUSOC-KBPBESRZSA-N	420.447	-0.547	30	20	HBED	
Cc1nc(O)sc1S(=O)(=O)NCCNC(=O)CNC(=O)c1ccc(C#N)cc1	469321367	PPLMQQBIRDSBCB-UHFFFAOYSA-N	423.476	-0.147	30	20	HBED	
COCCC(=O)N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	476619294	UBJQQHFNZUCTPW-AWEZNQCLSA-N	408.480	-0.068	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@H]1CCC[C@]12NC(=O)NC2=O	482502485	CQODSFSPTKNOQV-SRBZOADZSA-N	419.463	-0.280	30	20	HBED	
COC(=O)c1ccc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(C)c2=O)cc1	489196499	NCGRCHSOAKMDBB-UHFFFAOYSA-N	413.455	-0.405	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)N[C@@H]1CCN(CC(F)(F)F)C1	557070346	CMTVCSIXYYKZKA-SNVBAGLBSA-N	401.393	0.007	30	20	HBED	
CNC(=O)Cn1cc(NC(=O)C(=O)N2CCN(c3snc(C)c3C#N)CC2)cn1	578182016	SCSOPAIOWDULNL-UHFFFAOYSA-N	416.467	-0.447	30	20	HBED	
CCN(CC)S(=O)(=O)N1CCN(C(=O)CCN/C(O)=C2\N=CC=CC2=O)CC1	733886904	LLSQLHZKTGQUID-WUKNDPDISA-N	413.500	-0.366	30	20	HBED	
CNC(=O)CN1CCC(NC(=O)C[C@@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1	742531354	HGOXVKGBZQECRB-CYBMUJFWSA-N	421.523	-0.170	30	20	HBED	
C#CCNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)CC1	747809112	VQHSXJMXKSKPNJ-UHFFFAOYSA-N	405.524	-0.017	30	20	HBED	
COC(=O)[C@H](OC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)c1cccc(C#N)c1	751636342	RSOGZFIOWQNFQG-OAHLLOKOSA-N	411.374	-0.237	30	20	HBED	
CC(=O)c1cn(CC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)nn1	1464034141	MXRCBUUFUCKLDJ-UHFFFAOYSA-N	402.436	-0.115	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CC1(CS(C)(=O)=O)CC1	1541679211	UICSXIGURKEFLM-ZDUSSCGKSA-N	410.500	-0.030	30	20	HBED	
O=C1C[C@H](C(=O)N2CCO[C@@]3(CCN(C(=O)/C=N/O[C@@H]4CCCCO4)C3)C2)CCN1	1779104530	BEFXVICVSHZAQA-FRZLSPOUSA-N	422.482	-0.129	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(CCN(C(=O)Cn4cccc([N+](=O)[O-])c4=O)C3)C2)CC1	1782783060	AGSYFWVIMGEFLD-IBGZPJMESA-N	415.406	-0.110	30	20	HBED	
C[C@H](NC(=O)c1ccccn1)C(=O)N1CCO[C@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783566220	RJRRYIFJIKJVIE-XOBRGWDASA-N	414.418	-0.882	30	20	HBED	
COc1ccc([C@@H](O)C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)cc1	1783770392	YOLHZNOFANEYGF-JWWIWJDOSA-N	416.430	-0.204	30	20	HBED	
CS(=O)(=O)CCC(=O)N1CC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1784745703	PWQQHLONAYBSRU-DYGKOUCMSA-N	414.528	-0.277	30	20	HBED	
C[C@@H](NC=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@H]3CCCCO3)C[C@@H]21	1789876664	FSIKYMUQCLMBQM-WADJPLDXSA-N	410.471	-0.370	30	20	HBED	
CC(=O)Nc1ccc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)o1	1791077429	ZMSZFOOCIJMTMM-YDHLFZDLSA-N	403.391	-0.081	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(=O)c1cccn1C)C2	1792491316	KMPVWZSNXWSHOV-GZHYHUHOSA-N	414.462	-0.344	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nc(C)c(C)[nH]c1=O)C2	1793340647	MYINPJOVDJWTDO-LVQVYYBASA-N	402.451	-0.372	30	20	HBED	
CN1CCN(CCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C2(C#N)CCC2)C3)CC1	1795446705	NXQQQPWPJXYXLA-IZZQQSIFSA-N	403.527	-0.093	30	20	HBED	
COc1ccc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CNC(N)=O)C3)c(C#N)c1	1799241403	VMLDSGBKOBRUAE-CCWDJLKJSA-N	415.450	-0.633	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccn(C(F)F)c1=O)C2	1800777279	NZUKGWFVQSGKGE-QHBPRCKVSA-N	409.345	-0.465	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@H](CNC(=O)CN2CC(=O)NC2=O)[C@H]1c1cccnc1	1804190035	CEKHMZVJCPTMJS-NORZTCDRSA-N	405.480	-0.043	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1nc3ncccn3n1)CC2	1825667898	SRGGQAQUWWQNAN-VIFPVBQESA-N	411.403	-0.105	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)CS(C)(=O)=O)CCO2	1831465847	OEHFNKXTFDVRSP-DVOMOZLQSA-N	408.542	-0.558	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1831603656	VKXXYSPNESWIBB-FOIQADDNSA-N	423.514	-0.764	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)COCCO)C3)C2)c1	1838907933	XCHGQHVXNZTBMK-FQEVSTJZSA-N	403.435	-0.363	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3C[C@H](O)CN3)CCO2)C1	1839076940	XBAFFXOXRVWTIC-OIPACUDHSA-N	401.529	-0.880	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840814215	VESWEFZUQLDPCF-QRWLVFNGSA-N	421.498	-0.156	30	20	HBED	
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CCN([C@@H](C)C(=O)N2CCOCC2)CC1	430398089	CDMWFTNXSAKDET-BZSNNMDCSA-N	422.526	-0.525	30	20	HBED	
C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)CCOC)CC1	508815026	XOJQZPHIUBPVPM-ZDUSSCGKSA-N	400.505	-0.241	30	20	HBED	
N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CCN(CC(N)=O)CC2)CC1	537165795	XPXATSVQOZBVJW-SFHVURJKSA-N	402.474	-0.363	30	20	HBED	
COCCn1nnc2c1CCN(CC(=O)N1CCN(c3oc(C)nc3C#N)CC1)C2	555574994	XPYKSVZALMUCGP-UHFFFAOYSA-N	414.470	-0.201	30	20	HBED	
C[C@H](NS(=O)(=O)c1cnn(C)c1)C(=O)N1CCN(c2cnccc2C#N)CC1	567498690	KINZLDSFYBMBTC-ZDUSSCGKSA-N	403.468	-0.298	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCCS3(=O)=O)CC2)cc1	603752509	PGBSFTOTFDPVHN-UHFFFAOYSA-N	412.493	-0.573	30	20	HBED	
N#CCCCNC(=O)N1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1	612380445	PANYQCBSUUUTRD-UHFFFAOYSA-N	415.497	-0.346	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@@H](C)C(=O)Nc2cccc(C(=O)NC)c2)C1=O	726043241	TVONSZYUZBNNSF-NSHDSACASA-N	416.390	-0.107	30	20	HBED	
N#CCNC(=O)COC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	731234202	ZEALSXRYUXBLFP-UHFFFAOYSA-N	422.463	-0.517	30	20	HBED	
C[C@@H](CC(=O)NCC1(C(N)=O)CCOCC1)/N=C1/NS(=O)(=O)c2ccccc21	742534167	GIYFZEZYEWLWEG-LBPRGKRZSA-N	408.480	-0.098	30	20	HBED	
CCOC(=O)c1c(C)[nH]c(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1C	771891847	VCPJXIHXPILXOM-UHFFFAOYSA-N	411.440	-0.482	30	20	HBED	
COC[C@@H](C)NC(=O)NC(=O)COC(=O)C/N=C1/NS(=O)(=O)c2ccccc21	821739822	PSGOLVGKVRXECL-SNVBAGLBSA-N	412.424	-0.871	30	20	HBED	
C=C(Cl)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](CNC(C)=O)C1	1286620864	UXOUNZYIEUKMSJ-YPMHNXCESA-N	420.923	-0.018	30	20	HBED	
N#Cc1ccc(N2C[C@@H](C(=O)N3CCN(CC(N)=O)C(=O)C3)CC2=O)cc1Cl	1299186876	YEZLMNOZUQLNGZ-LBPRGKRZSA-N	403.826	-0.279	30	20	HBED	
N#Cc1cc(=O)n(CC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cn1	1459143982	SVFBUTUIZHQICN-KRWDZBQOSA-N	409.402	-0.374	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)C2)C1	1778116251	HFGPHWDMYIPEIT-SUMWQHHRSA-N	419.569	-0.194	30	20	HBED	
Nc1n[nH]c(CCC(=O)N2CC[C@@]3(C2)CN(C(=O)C/N=C/c2ccco2)CCO3)n1	1778849480	GTHNDDVFYSFISU-VZBSEDMKSA-N	415.454	-0.139	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)CNC(=O)c3cc(C)on3)C2)C1	1779120434	IXUJCTUQCDKUKV-FOIQADDNSA-N	418.450	-0.419	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(CN(C(=O)CN3C(=O)C=CC3=O)CCO2)C1	1781271930	SJBCSNGQPLZBMA-FQEVSTJZSA-N	419.434	-0.749	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CC[C@H](N)C(N)=O)C[C@@H]21	1788573589	ZSVHXWWYOCOZNG-QXKUPLGCSA-N	410.515	-0.868	30	20	HBED	
CC(C)(C)n1cc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)nn1	1791078978	QBAMHUOOXFKGDN-YDHLFZDLSA-N	403.439	-0.286	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccn2c(O)nnc12	1796285686	FUTBXIRLMWHHNR-AYDFFVQHSA-N	413.434	-0.324	30	20	HBED	
CC(=O)c1cc(C(=O)N2CCO[C@]3(COCCN(C(=O)C4(C#N)CC4)C3)C2)n[nH]1	1833821927	WTCBDSDOJIWICX-LJQANCHMSA-N	401.423	-0.014	30	20	HBED	
C[C@@H](Cn1cncn1)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835344388	BDOOGPWWNPCSRE-KXBFYZLASA-N	402.455	-0.326	30	20	HBED	
N#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C2)C1	1835355124	VCTOSNSEOVFQAA-KRWDZBQOSA-N	406.399	-0.449	30	20	HBED	
C=C(C(=O)N1CCOC[C@]2(CN(C(=O)C[C@@H](NC)C(=O)O)CCO2)C1)C(F)(F)F	1835763130	GKODOUTVTOTRII-WBMJQRKESA-N	423.388	-0.376	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CNC(=O)c1cc(C)on1)CCO2	1837552288	IKEWZVVGCQKUKS-FQEVSTJZSA-N	418.450	-0.417	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1oncc1C)CCO2	1838389225	AGRSXZLNXUQZAV-FBQMEGEOSA-N	418.450	-0.089	30	20	HBED	
CS(=O)(=O)CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1838742174	VUYXUWTZFKCEJE-SFHVURJKSA-N	424.479	-0.609	30	20	HBED	
CCN(CC)C[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1839679723	ODYLSEFBCRKQSA-UZLBHIALSA-N	409.483	-0.491	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN(C)C(=O)C(=O)O)CCO2)C1	1839704188	CAFIZYKRQBIBFZ-KUHUBIRLSA-N	411.455	-0.802	30	20	HBED	
Cc1cc(C)n(CCC(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)n1	1840348364	MHFJWNBGAKQVRT-FQEVSTJZSA-N	418.450	-0.566	30	20	HBED	
C=C(C)[C@H]1OCC[C@@H]1CNC(=O)C(=O)NCCN1CCN(c2ncccn2)CC1	556193885	MMHPAICVGWANJU-IAGOWNOFSA-N	402.499	-0.188	30	20	HBED	
CCS(=O)(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)[C@H](C)C1	575166933	IXSBFJDWQLDNNY-CYBMUJFWSA-N	414.509	-0.281	30	20	HBED	
CC(=O)N1CCCN(C(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1	579516933	IJKDSVJICBDHOT-SFHVURJKSA-N	411.462	-0.144	30	20	HBED	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCN(C(=O)Cn2cnnn2)CC1	603873342	SPCOPARLGZIXCP-UHFFFAOYSA-N	422.453	-0.492	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)NCC(=O)Nc2cc(C)ccc2OC)CC1	728572812	DSAGXFPSHCTUKG-UHFFFAOYSA-N	415.494	-0.575	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCC(C)C)sc(=Cc2cnn(CCOC)c2)c1=O	758061094	TUEKCNZRRUVSRJ-UHFFFAOYSA-N	413.503	-0.339	30	20	HBED	
CCNS(=O)(=O)[C@@H]1CCN(C(=O)C(=NOCC(=O)OCC)c2cc[nH]n2)C1	789996193	VWKXGJIYEJYWNB-LLVKDONJSA-N	401.445	-0.766	30	20	HBED	
COC[C@H](CO)NC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1	797372041	ROTOLDCLICFMHT-YJJAPZNASA-N	412.468	-0.439	30	20	HBED	
C#CCn1ccc(CN(CCOC)C(=O)C(=O)NCCN2CCN(C)C(C)(C)C2)n1	806787429	JMOBLXQMIIOMOO-UHFFFAOYSA-N	418.542	-0.367	30	20	HBED	
N#Cc1ccc(NCCNC(=O)C(=O)NCCN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)nc1	808470509	BHMCBUVRVPCAOP-NXNVCVFFSA-N	422.445	-0.595	30	20	HBED	
Cn1cc(S(=O)(=O)NN=C2CC(NC(=O)OC(C)(C)C)C2)c(=O)n(C)c1=O	814883736	YOFGZZZAYGRIQQ-UHFFFAOYSA-N	401.445	-0.595	30	20	HBED	
C=CCn1c(C2CC2)nnc1S(=O)(=O)[C@@H](C)C(=O)N[C@@H]1CCS(=O)(=O)C1	1322447853	TZIZDVNZTRQMLR-CMPLNLGQSA-N	402.498	-0.193	30	20	HBED	
CCS(=O)(=O)NCCn1c(Cn2nc(C)cc2C)nnc1N1CCO[C@H](C#N)C1	1768303350	SPWRLNWPESKMMB-OAHLLOKOSA-N	422.515	-0.192	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC3CC3)C[C@@H]21	1784438451	HZKBOLPHOQLNPG-IWCQGFGOSA-N	411.524	-0.293	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CN(C)C(=O)C(=O)O)C2	1792568661	JDEAENMIFMPFDP-LDPDCKCHSA-N	406.439	-0.974	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)NS(=O)(=O)CC	1793309824	KVGZBHIKZOGCCC-DGXTUMSLSA-N	417.528	-0.505	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCS(C)(=O)=O)C2	1797712615	OCUICIFNOVVVJI-HLPPOEQASA-N	402.513	-0.416	30	20	HBED	
Cc1cc(C(N)=O)cc(C)c1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1797736991	WAXZJPFUYIFILU-CCWDJLKJSA-N	413.430	-0.306	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)n1cncn1	1801355098	PLXNDJUNCUSXDH-WSPNOZGASA-N	402.455	-0.713	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2)n1cnnn1	1801436592	JYEIVOQXQQMACF-KKKOQGNTSA-N	404.475	-0.705	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)CN4CCCC4=O)CCO3)C2)CCC1	1835415246	PQINLOXBYXQHRV-HXUWFJFHSA-N	404.467	-0.241	30	20	HBED	
C=C(C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccnn3)CCO2)C1)C(F)(F)F	1836214210	LQVNYZUIYUJGGH-OAHLLOKOSA-N	403.361	-0.147	30	20	HBED	
O=C1C[C@H](C(=O)N2CCOC[C@@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)CN1	1837446621	LSVCYIJHNDTMPQ-YPPIZSGTSA-N	421.498	-0.949	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc(Cl)cn1)CCO2	1837899567	KOUVUJGJOPOSJM-SFHVURJKSA-N	407.810	-0.107	30	20	HBED	
CN(C)CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCO[C@H](C#N)C1	409482706	BDGPXQKXDNRPHB-SJORKVTESA-N	409.512	-0.666	30	20	HBED	
COc1ccc(C(=O)N2CCN(S(=O)(=O)N3CCO[C@@H](C#N)C3)CC2)c(OC)c1	409588533	ZOKFKHBRHWOEHX-HNNXBMFYSA-N	424.479	-0.069	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)N1CCC[C@@H](S(N)(=O)=O)C1	437348561	WAYALQKHIVVRJI-CYBMUJFWSA-N	410.452	-0.199	30	20	HBED	
N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCN(CCS(N)(=O)=O)CC1	443309193	GFWJEMWLPMVDLP-UHFFFAOYSA-N	403.442	-0.939	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN(CCNS(C)(=O)=O)C3CC3)CC2)o1	463218478	KUTBMHDLLGXWDG-UHFFFAOYSA-N	410.500	-0.483	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	465184444	BYDWQBCZJKEKIQ-NHQZAOEJSA-N	424.461	-0.062	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCc3cnn(C(C)C)c3C2)CC1	506397597	FLYNUZNRMUZPAM-QGZVFWFLSA-N	416.526	-0.116	30	20	HBED	
N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CC[C@H](S(N)(=O)=O)C2)CC1	537248049	TZJXGEKQIVQHCB-IRXDYDNUSA-N	409.487	-0.103	30	20	HBED	
CN(C)C(=O)[C@H]1CC[C@@H](CNC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)O1	538234192	FIAWUZIBJAHLHY-GOEBONIOSA-N	408.480	-0.069	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCCN2C(=O)NC3(CCCC3)C2=O)cc1	570326424	SJEHVNYFUZVUJM-UHFFFAOYSA-N	419.463	-0.183	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)cc1	589784984	CVRQRTFNGUIUAK-UHFFFAOYSA-N	419.463	-0.525	30	20	HBED	
N#CC(C(=O)N1CCCC1)=c1sc(=Cc2ccc(F)c(F)c2)c(=O)n1CC(N)=O	608912510	TZSQBCRBHAVSPK-UHFFFAOYSA-N	418.425	-0.201	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCCC[C@@H]2C(N)=O)CC1	608923225	FKPFKWNSVRFKDB-MRXNPFEDSA-N	419.507	-0.269	30	20	HBED	
CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)C(=O)Nc1cc(C#N)ccc1OC(F)F	609955198	LGPYKKSYJKZRML-GFCCVEGCSA-N	423.376	-0.049	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)C(=O)N2C[C@H](C(=O)NC)Oc3ccccc32)CC1	747993126	ABCKIIQSWJFKIX-QGZVFWFLSA-N	412.446	-0.485	30	20	HBED	
COC(=O)c1cccc(COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1C#N	756151499	YDCAUSBLCCDINJ-UHFFFAOYSA-N	411.374	-0.165	30	20	HBED	
C#CCOCCNS(=O)(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1	790871379	QWHYTFCTQVYILT-UHFFFAOYSA-N	402.494	-0.056	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1	801149724	BPABHWBYMSFWDJ-UHFFFAOYSA-N	408.436	-0.495	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)CN(C)CC(=O)NC(C)C)CC2)o1	803696035	AINXOGLUCYQHQK-UHFFFAOYSA-N	420.470	-0.497	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1779278259	LTBKUPQFCDKMGZ-QRWLVFNGSA-N	405.499	-0.211	30	20	HBED	
N=C(N)NCC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC2(O)CCCCC2)C1	1779394872	CZKALGPGTOZJFO-OXQOHEQNSA-N	419.526	-0.318	30	20	HBED	
N#Cc1ccc(C(=O)N2CC[C@@]3(C2)CN(C(=O)[C@H](O)N2CCOCC2)CCO3)cc1	1780697698	UIGMVOSLPBLTIU-PZJWPPBQSA-N	414.462	-0.348	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3ccnc3)C[C@@H]21	1783530397	XBGAKIMHNRGNMH-SRMUPAJBSA-N	401.467	-0.279	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C2)C1	1785608966	HQUUMDSNCTUMHX-DJJJIMSYSA-N	408.455	-0.782	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCc1cnc[nH]1)C2	1792484243	JGQZGXOAANJEMN-CXMDPZGFSA-N	401.467	-0.210	30	20	HBED	
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C#N)c[nH]1)N1CCN(C)CC1	1798694168	KMSQRIKUWGCKEI-RMRDIRSESA-N	414.510	-0.275	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)[C@@H](N)CN)C2	1804371948	HQPDTGJZGFDUTI-XFIYOXNOSA-N	407.515	-0.173	30	20	HBED	
C#CCCC(=O)NC[C@H]1CCN(C(=O)CN(CCO)CCO)[C@@H]1c1cccnc1	1814110126	ODSHNYLVHPLQEU-WIYYLYMNSA-N	402.495	-0.213	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(C(=O)O)ncn1)CC2	1825664449	WILWEABCEXBBHC-QMMMGPOBSA-N	415.387	-0.055	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCOC3)C2)C1	1829773447	JWLPJKCTVKMMQD-GSUMYJRQSA-N	407.467	-0.662	30	20	HBED	
CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)/C=N/N4CCCCC4)C3)C2)COC1	1830030607	AFWUHCMVEARCHZ-YUSOBQLHSA-N	408.499	-0.049	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc(N(C)C)o3)C2)C1	1831391367	ODIZBPBMAQSFKN-QRWLVFNGSA-N	420.466	-0.151	30	20	HBED	
N#CCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3nc4ccc(F)cn4n3)C2)C1	1834767494	RPKPTCDRVBUFNN-SFHVURJKSA-N	402.386	-0.148	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc3ncsc3[nH]1)CCO2	1837754059	PZWUHWRIWOWQMP-GOSISDBHSA-N	418.431	-0.218	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)ON=C(C)C)C2)C1	1839880728	ZCKOCWXBLOFXEP-ZRGWGRIASA-N	412.487	-0.232	30	20	HBED	
Cn1ncc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1Cl	1840042998	AZYXOPHDRBGOIV-QGZVFWFLSA-N	410.814	-0.769	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CN1C(=O)C=CC1=O)CCO2	1840264048	GEUNKNWWMCOQTC-NRFANRHFSA-N	417.462	-0.439	30	20	HBED	
CN1CCN(CC(=O)N2CCCC23CN(C(=O)/C=N/O[C@H]2CCCCO2)C3)CC1	1843915037	WYMPHDKHZVJTKW-IOVUBPJKSA-N	407.515	-0.034	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)CNC(=O)c2cc(C)on2)C1	1844308071	FVWDMUCWLVRFLR-WAYWQWQTSA-N	415.450	-0.225	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)Nc3ccc(-n4cnnn4)cc3)CC2)c1C#N	472859305	RFLAPPPNQVBWTQ-UHFFFAOYSA-N	420.437	-0.137	30	20	HBED	
Cn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2cccc(F)c2)c1=O	489097768	DZYRELOJTJVJNZ-UHFFFAOYSA-N	416.478	-0.463	30	20	HBED	
N#C[C@@H](C(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCS(=O)(=O)CC1	732909523	BWOFVVIJPJUSRA-AWEZNQCLSA-N	422.419	-0.319	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)N2CCC[C@H](C(=O)OCC)C2)CC1	747276355	AEABAIMWAZZCNI-INIZCTEOSA-N	414.528	-0.737	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCCCn2cccn2)cc1	918817725	SFSCNTNRKHGUKD-UHFFFAOYSA-N	405.436	-0.217	30	20	HBED	
CC(=O)NCc1ccc(S(=O)(=O)NCC(=O)N2CCN(CCC#N)CC2)s1	1302597740	XJGJPAQMBUPYAS-UHFFFAOYSA-N	413.525	-0.280	30	20	HBED	
CCS(=O)(=O)N1CCC[C@@H](C(=O)[C@H](C#N)C(=O)N2CCS(=O)(=O)CC2)C1	1343443178	PDYCELIEMSTPGI-OLZOCXBDSA-N	405.498	-0.986	30	20	HBED	
CC(C)OCCCNC(=O)[C@H](C#N)C(=O)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1	1516637399	NAIQNMTYTDDIFS-RRFJBIMHSA-N	413.496	-0.338	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(CCN(C(=O)c3ccnnc3O)C2)C1	1779915370	ZBYVPLPKROEAGC-LJQANCHMSA-N	402.455	-0.092	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CCO[C@@]2(CCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1780247863	ZQTVWFXNTCFELO-NRFANRHFSA-N	414.462	-0.088	30	20	HBED	
CN1N=C(C(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)C#CC(=O)O)C2)CCC1=O	1782011373	ZCBODQGPUUDPRE-AUUYWEPGSA-N	404.423	-0.804	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H]1COc3ccccc3O1)CCO2	1783558192	UAXKTEOBIPIDPX-OXJNMPFZSA-N	400.387	-0.256	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CCC(=O)NC1	1792578495	KLYAPRADUPBNKN-MPTYRVRUSA-N	405.499	-0.616	30	20	HBED	
C=C(C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@H]1NC(=O)NC1=O)C(F)(F)F	1793944871	DVKBAAWNZYFACK-DTHBNOIPSA-N	404.345	-0.707	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc(C#N)cc1)C2	1797584562	OHUAAHOOWWIEMV-DFGXFYAUSA-N	416.434	-0.174	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CN2CCNC2=N)C3)c1	1799746452	LPMOFWALNWHTCJ-ZSBFGKGUSA-N	414.441	-0.259	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)O	1800755230	UVRBDLXGMYMSOA-IBEHDNSVSA-N	409.483	-0.127	30	20	HBED	
CN1Cc2ccccc2C[C@H]1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800773468	FFJOLOFCYBQCCU-NYUBLWNDSA-N	411.458	-0.279	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1810238890	KNJXVAMDBUWBCB-DDUZABMNSA-N	415.450	-0.117	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@@H]1c1cc(NC(=O)CN2C(=O)CNC2=O)n[nH]1	1815598772	JTKXFPGAHWGXQO-LLVKDONJSA-N	402.367	-0.958	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCCCO3)C2)C1	1829762417	JXFHESCLQHYWEA-KVANESHQSA-N	421.494	-0.130	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)CCCOC)CCO2	1830472555	PCRCWZJLAKVVIR-HCZHMGAMSA-N	409.483	-0.272	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)C(OC)OC)CCO2)C1	1831033026	CBTFBASGTSUALO-IFXJQAMLSA-N	400.472	-0.365	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCN(C)C(C)=O)CCO2)C1	1832285631	ISECYCHSOTWENR-OXQOHEQNSA-N	409.483	-0.651	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc(O)nn3)CCO2)C1	1833828214	SXMFKMCCJDDQBU-LIRRHRJNSA-N	406.439	-0.157	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CC[C@H](N)C(N)=O)CCO2	1835750422	WJIMKYNPKWQNTQ-OXJNMPFZSA-N	408.499	-0.771	30	20	HBED	
CNC(=O)CC(=O)N1CCOC[C@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837560266	UMJGNYDOPQPRIP-VZBSEDMKSA-N	406.439	-0.709	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3cc(C)[nH]n3)CCO2)C1	1837583462	WNANATYLRAGOKN-OXQOHEQNSA-N	404.467	-0.245	30	20	HBED	
N#CC1(C(=O)N2CCC(OC3CCN(C(=O)CC[C@@H](N)C(N)=O)CC3)CC2)CC1	1837790759	GDIDOTLXFFVKRO-MRXNPFEDSA-N	405.499	-0.118	30	20	HBED	
COc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c(O)c1	1838890229	LIWCZVWPPDXOBR-FQEVSTJZSA-N	418.402	-0.441	30	20	HBED	
CC(=O)NCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cccc(C#N)c1)CCO2	1838908118	IKEQOJIXFJCGCE-HXUWFJFHSA-N	400.435	-0.236	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)/C=C/OCC)CCO2	1840307377	LMGIKZAKMXMNTK-XVAVGTIYSA-N	407.467	-0.149	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)CCN4CCOCC4)C3)C2)CCC1	1840812838	ODSZXSLYTUBIIF-OAQYLSRUSA-N	420.510	-0.141	30	20	HBED	
CC(=O)N1CCN(CCNC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1	45852890	NOEDULXMVGKVKM-UHFFFAOYSA-N	407.496	-0.541	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NC2CCN(S(=O)(=O)N3CCOCC3)CC2)s1	435427172	LTNYIODGKHDUDW-UHFFFAOYSA-N	420.538	-0.061	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)Cc1cc(S(N)(=O)=O)cn1C	486646176	PXCSHEDKCPXZFZ-LBPRGKRZSA-N	403.468	-0.386	30	20	HBED	
CCn1cc(C#N)c(=O)n(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c1=O	515289152	KJEHAWUDRLJXBR-GJZGRUSLSA-N	424.479	-0.904	30	20	HBED	
O=C(NCC#Cc1cccc(F)c1)C(=O)Nc1ccn(CC(=O)N2CCOCC2)n1	559029916	VQISFLHOWGTZDG-UHFFFAOYSA-N	413.409	-0.013	30	20	HBED	
CCN(CCS(=O)(=O)c1ccc(C#N)cn1)CC(=O)N[C@H]1CCS(=O)(=O)C1	567542642	PKTNOCTZIMPQDM-AWEZNQCLSA-N	414.509	-0.648	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2ccc([C@@]3(C)NC(=O)NC3=O)cc2)CC1	748540314	USHKJROGVFKVEN-OAQYLSRUSA-N	411.462	-0.362	30	20	HBED	
C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C(=O)NCC(=O)O)cc1	917930960	OCCNCILZPLCMOH-CYBMUJFWSA-N	416.477	-0.135	30	20	HBED	
CO[C@]1(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCO[C@@H](C#N)C2)CCOC1	1315273674	WKMVHVHSWWPPDT-XEZPLFJOSA-N	414.488	-0.577	30	20	HBED	
N#Cc1ccc(S(=O)(=O)CCN2CCN([C@@H]3CS(=O)(=O)C[C@H]3O)CC2)cc1	1322949821	RPYDSYCGPDWOAU-IAGOWNOFSA-N	413.521	-0.893	30	20	HBED	
Nc1n[nH]c(CCC(=O)N2CC[C@@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)n1	1778850895	WYISTUAIOWJNDD-CIPMJJFUSA-N	418.502	-0.379	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(CCN(C(=O)Cn3cccc([N+](=O)[O-])c3=O)C2)C1	1782789972	WAZBTBHRQQEOPI-SJKOYZFVSA-N	410.452	-0.095	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1cc(C)[nH]n1)C2	1792489957	FRLLNIDPTWJPFL-CXMDPZGFSA-N	401.467	-0.291	30	20	HBED	
N#Cc1cc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@@H]2CNC(=O)C2)C3)ccc1F	1799326783	FXRRQVNIQKAOBO-MFCZKXCZSA-N	414.437	-0.034	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)[C@H]2CCCS2(=O)=O)[C@H]1c1cccnc1	1812499085	XAZMKQFBEOLKPH-IIDMSEBBSA-N	419.459	-0.247	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnoc3C)C2)C1	1829764679	SKBLEGWJTFUZDZ-BBIZLLLXSA-N	418.450	-0.089	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@]2(CN(C(=O)CNC(=O)N(C)C)CCO2)C1	1830048890	OGPRCTKUQKZGBR-KRWDZBQOSA-N	418.441	-0.075	30	20	HBED	
O=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1)C1CC1	1830598833	CXBZWWXBNKEJSC-WXRQGEQDSA-N	423.466	-0.049	30	20	HBED	
CC(=O)N[C@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)C(C)(C)C	1831093110	DLWZPRJYXMYFTR-YLJYHZDGSA-N	423.466	-0.918	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccc(=O)n3C)C2)C1	1831391110	HBUCPYRERDPYPH-IERDGZPVSA-N	417.462	-0.506	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1CCC(CO)CC1)CCO2	1832523547	RADMGDGNYBRWSS-ALLBUHFWSA-N	408.451	-0.671	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3cncn3)CCO2)C1	1836136015	IVIIMERUSKHOKR-DNVCBOLYSA-N	407.471	-0.692	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)c4cc(O)n[nH]4)C3)C2)c1	1838736297	WLOSNRVFCFEXRN-SFHVURJKSA-N	400.395	-0.301	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cn(C)cn3)C2)C1	1839174140	IQLQDKRMMRYCGG-FQEVSTJZSA-N	420.466	-0.001	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)COCc3ccccc3)C2)C1	1840041351	HWFDFPZEVBWIDB-NRFANRHFSA-N	416.430	-0.252	30	20	HBED	
Cn1cc(CC(=O)N2CCO[C@]3(COCCN(C(=O)c4cc(C#N)c[nH]4)C3)C2)cn1	1840465650	KULKTTVEIQUDJV-HXUWFJFHSA-N	412.450	-0.067	30	20	HBED	
O=C(CN1C(=O)CNC1=O)N1CC2(CCCN2C(=O)/C=N/O[C@H]2CCCCO2)C1	1844299291	MYDDIWVUNUDZSY-FCASDWRQSA-N	407.427	-0.729	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)N3CC[C@@H](S(N)(=O)=O)C3)n2)c(Cl)c1	440299876	ZXDCSGWXWAFBFK-LLVKDONJSA-N	422.854	0.225	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(C(=O)NCCc3cccc(C#N)c3)CC2)CC1	466827256	UXCBDOJBPLKIIA-UHFFFAOYSA-N	420.539	-0.080	30	20	HBED	
N#Cc1c(F)cccc1-n1ccc(NC(=O)C(=O)NCCN2CCCS2(=O)=O)n1	512990017	BOWKOLCHODLRSH-UHFFFAOYSA-N	420.426	-0.027	30	20	HBED	
C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1C[C@@H](C#N)[C@@]2(C1)C(=O)Nc1ccccc12	513975134	XVPLNYRXLCLUPO-JWCBKOKGSA-N	422.445	-0.417	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)[C@H]3CC(=O)N(CCN4CCOCC4)C3)CC2)nc1	520516840	WTMKJFYBBRYGGI-SFHVURJKSA-N	412.494	-0.217	30	20	HBED	
CN1CCN(S(=O)(=O)c2cccc(NC(=O)C(=O)N3CCO[C@H](C#N)C3)c2)CC1	521590946	YLYFCRZGBYLHCG-OAHLLOKOSA-N	421.479	-0.688	30	20	HBED	
CN(C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)[C@H]1CCN(S(C)(=O)=O)C1	557437998	GIWJTORFPPKXEY-AWEZNQCLSA-N	414.509	-0.329	30	20	HBED	
CN(C)S(=O)(=O)NCCNS(=O)(=O)c1cc(Br)cc(C#N)c1	558340691	HIEKBSNUAAVACP-UHFFFAOYSA-N	411.303	-0.005	30	20	HBED	
N#Cc1cncc(S(=O)(=O)N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)c1	566766335	IZEGGBLBWIEMOF-CQSZACIVSA-N	400.482	-0.232	30	20	HBED	
CS(=O)(=O)N1CCC[C@H](NC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1	572685607	BRWSWEWGFHNHOB-ZDUSSCGKSA-N	400.482	-0.623	30	20	HBED	
COc1ccc(CN2CC[C@@H](NS(=O)(=O)N3CCO[C@@H](C#N)C3)C2=O)c(OC)c1	582503461	NDWDBHYYCPRVGS-JKSUJKDBSA-N	424.479	-0.137	30	20	HBED	
CN(C)S(=O)(=O)NCC(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N	590422256	KSYIQOQUXCEALK-UHFFFAOYSA-N	423.474	-0.090	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1	598952795	HCUSMGLEAFZMOX-INIZCTEOSA-N	406.464	-0.314	30	20	HBED	
CC(C)CNC(=O)C(C#N)=c1sc(=Cc2ccc(F)cc2)c(=O)n1CC(N)=O	608911738	OVHLQGCNTCXVEB-UHFFFAOYSA-N	402.451	-0.191	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CNC(=O)c2c[nH]c3ccccc3c2=O)CC1	729256971	OZONOLLLLSSEMD-UHFFFAOYSA-N	423.473	-0.458	30	20	HBED	
COc1cccc([C@@H](C#N)NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c1OC	729428395	VZKAAEVXZTXJFW-GFCCVEGCSA-N	412.406	-0.168	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)N2CCC(C(=O)OCC)CC2)CC1	747277798	KFHXBERETOUQSC-UHFFFAOYSA-N	414.528	-0.737	30	20	HBED	
C#CCOCCC(=O)N1CCC(C(=O)N2CCN(C(=O)CCOCC#C)CC2)CC1	756779297	HSPQCDRPPRFTDW-UHFFFAOYSA-N	417.506	-0.024	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2cnn(Cc3ccc(F)cc3)c2)c(=O)n(C)c1=O	780233917	BSAFIMGZWOWXOA-UHFFFAOYSA-N	420.426	-0.220	30	20	HBED	
C=CCNC(=O)NC(=O)[C@@H](C)OC(=O)CCN1CCN(C(=O)[C@H]2CCCO2)CC1	787001695	YVTZRYDTWYDMEG-HUUCEWRRSA-N	410.471	-0.357	30	20	HBED	
CN(C(=O)C/N=C1/NS(=O)(=O)c2ccccc21)[C@H]1CCN(S(C)(=O)=O)C1	816816056	LGPYXZYIDWKLDT-NSHDSACASA-N	400.482	-0.783	30	20	HBED	
COc1cccc(NC(=O)[C@H](C#N)C(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c1	916891387	UJNOALLGQKKLPG-CYBMUJFWSA-N	410.390	-0.210	30	20	HBED	
N#Cc1ccc(N2CCC[C@@H](NC(=O)NC[C@@]3(O)CCS(=O)(=O)C3)C2=O)cc1	1681301355	PFZHATIFDXYUPR-QAPCUYQASA-N	406.464	-0.098	30	20	HBED	
N#Cc1ccc(N2CCC[C@H](NC(=O)NC[C@@]3(O)CCS(=O)(=O)C3)C2=O)cc1	1681301356	PFZHATIFDXYUPR-YJBOKZPZSA-N	406.464	-0.098	30	20	HBED	
CN1CCN(CC(=O)N2CC[C@@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)CC1	1778261588	HXWVQBVPQTZNPJ-FNNTWHHHSA-N	420.558	-0.465	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](O)NC(=O)OCC)C2)C1)C(F)(F)F	1778788759	LFJZVKOEWQMXDP-IAQYHMDHSA-N	409.361	-0.001	30	20	HBED	
C=C(C(=O)N1CC[C@@]2(CN(C(=O)CN3C(=O)C=CC3=O)CCO2)C1)C(F)(F)F	1783207991	KQISOMZJCXCNQP-MRXNPFEDSA-N	401.341	-0.140	30	20	HBED	
O=C(C#CC1CC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc4n(n3)CCNC4=O)C[C@@H]21	1784381693	MWASJXAURWKKQC-MPGHIAIKSA-N	411.462	-0.367	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CCNC(=S)NC)C2	1792565871	DBIUJKBSMZSTMG-BSBPSHLESA-N	407.540	-0.033	30	20	HBED	
C[C@@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](O)CNC(=O)OC(C)(C)C	1792888328	AUCXSOCRKXDGDN-PEBLQZBPSA-N	417.528	-0.220	30	20	HBED	
Cc1cc(C(=O)NCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C(C)(C)C#N)C3)no1	1797825955	CZCXKQXAVMPMGF-YWVIFJGQSA-N	403.439	-0.148	30	20	HBED	
Cc1c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC2CC2)C3)cn2[nH]cnc(=O)c12	1798459953	SMFMBKOPVLAFLP-JLVBRIDZSA-N	409.446	-0.052	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3ncc[nH]3)C2)C1	1829764609	PZHBEARRQYBTOP-ZRHASKPBSA-N	403.439	-0.662	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3cncn3C)C2)C1	1829764845	XXRWLORUDDGXOI-BBIZLLLXSA-N	417.466	-0.652	30	20	HBED	
CN(CC(=O)N1CCCC[C@@H]1C1CCN(C(=O)C#CC(=O)O)CC1)C(=O)C(=O)O	1831165304	LQYPFKJYAFJELC-CQSZACIVSA-N	407.423	-0.763	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](CC)NC(C)=O)C2)C1	1831420125	RSCFQPBGDGCJIV-XAUMDUMWSA-N	411.499	-0.051	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(CN(C(=O)c4ccc(O)nn4)CCO3)C2)c1	1833834025	HKWZHTUHBPTLRS-LJQANCHMSA-N	412.406	-0.234	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccn(C(F)F)n1)CCO2	1838038751	AQOYMJDVTLGLHL-QGZVFWFLSA-N	412.349	-0.564	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)n1cccc1C=O	1840041984	SWEHGSNJKHFRPG-YWZLYKJASA-N	417.418	-0.594	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCN3CCCC3)CCO2)C1	1840938494	XFBIVSDWNXZXSA-GHTZIAJQSA-N	407.511	-0.033	30	20	HBED	
CN1CCN(CC(=O)N2CCCC23CN(C(=O)/C=N/O[C@@H]2CCCCO2)C3)CC1	1843915036	WYMPHDKHZVJTKW-DBRLUCFCSA-N	407.515	-0.034	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CCCC23CN(C(=O)C[C@@H]2NC(=O)NC2=O)C3)c1	1844725359	IZUIBNHHWUGLAI-HNNXBMFYSA-N	411.418	-0.018	30	20	HBED	
Cc1cc(C(=O)N2CC3(CCCN3C(=O)C#CC(=O)O)C2)n(-c2cccc(=O)n2C)n1	1846195344	FMQHNMZQZXHJOK-UHFFFAOYSA-N	423.429	-0.216	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CCCC12CN(C(=O)CN(CCO)CCO)C2	1846980799	XRRHYKJWGKWKSP-UHFFFAOYSA-N	416.478	-0.573	30	20	HBED	
Cn1c(N2CCC(NS(=O)(=O)c3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O	14309820	GBPLXKLOFIMLRB-UHFFFAOYSA-N	403.464	-0.097	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCOC[C@H]2C#N)CC1	471238162	GSJOOIROXNCWNH-MRXNPFEDSA-N	403.464	-0.384	30	20	HBED	
COc1ncc(NC(=O)C(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)cc1C(N)=O	475678399	ISBYVOIMNQSOFX-LLVKDONJSA-N	424.421	-0.473	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cccc(OC)n2)c1=O	479374771	IXPYQGDRPWZMJM-UHFFFAOYSA-N	400.460	-0.235	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc3c(c2)N(S(N)(=O)=O)CC3)C1=O	517818495	RGSBGELWOQRMIJ-UHFFFAOYSA-N	407.408	-0.832	30	20	HBED	
C=CCN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CCS(=O)(=O)C1	533387414	HHNYDGMRDJSIQX-HNNXBMFYSA-N	415.537	-0.332	30	20	HBED	
COCCN(C(=O)CN(C)CCCc1[nH]nc(N)c1C#N)[C@H]1CCS(=O)(=O)C1	534835083	HXUNMWOAIXSIML-ZDUSSCGKSA-N	412.516	-0.610	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC1CCC2(CC1)NC(=O)NC2=O	553625335	VLDCVAGEOIPIBV-UDBNUGGLSA-N	419.463	-0.138	30	20	HBED	
COC(=O)CN(CC#N)C(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1	609992278	PKSVDALDPSOBQL-UHFFFAOYSA-N	422.463	-0.322	30	20	HBED	
C#CCN1CCN(C(=O)CN2CCN(CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)CC1	746500304	RTKFYRAOUQOKSN-WOJBJXKFSA-N	403.571	-0.114	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)NC)sc(=Cc2cc(Br)nn2C)c1=O	782575562	TVDKLZXRDFPVHX-UHFFFAOYSA-N	408.281	-0.159	30	20	HBED	
COCCn1c(=C(C#N)C(=O)[C@@H]2CCCOC2)sc(=Cc2ccnn2C)c1=O	794582764	RWBSMRCMIZBJCS-CYBMUJFWSA-N	402.476	-0.212	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCC[C@H](CN3CCOCC3)C2)c1=O	800854196	SIPRQXOIXRGXBO-QGZVFWFLSA-N	405.499	-0.455	30	20	HBED	
C=C[C@@H](O)C(=O)OCC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	814543891	CXIVXFCCALZLFA-CYBMUJFWSA-N	414.436	-0.255	30	20	HBED	
C/N=C(/NCCN1CCOCC1)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1	849060037	DWEMCEUIEYBELV-UHFFFAOYSA-N	402.499	-0.744	30	20	HBED	
Cn1cc(/C=C2\CSC/C(=C/c3cn(C)c(=O)n(C)c3=O)C2=O)c(=O)n(C)c1=O	884293022	QLHIKCKXRHJLJC-FUJGBLOQSA-N	416.459	-0.736	30	20	HBED	
CN(C)S(=O)(=O)CCNC(=O)CC[C@@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O	1324362225	SDNXYGFDZNRMCS-AWEZNQCLSA-N	407.452	-0.229	30	20	HBED	
CN(CC(=O)N1CCO[C@@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1)C(=O)C(=O)O	1779138853	DOABPPMXIFMCCD-MVHAPSEQSA-N	420.422	-0.929	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CCS(C)(=O)=O)C1	1782712933	AUJJHWKYKKGPJM-FRQCXROJSA-N	414.524	-0.027	30	20	HBED	
C[C@H](C(=O)N1CC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2)n1cncn1	1784474298	HJHSVDUONJGDCK-BEFAXECRSA-N	403.487	-0.049	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cccc(=O)n3O)[C@H]2C1	1785625725	CUNPAUJIPMQTCA-JKQORVJESA-N	403.435	-0.283	30	20	HBED	
COC(=O)[C@@H]1CC[C@H](C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)C1	1791073062	LHDJFJOWOZUZLO-QRJUGERDSA-N	406.435	-0.357	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H]3CCNC(=O)C3)[C@H]2C1	1791345940	JHDUPRMYNYCTMG-QAETUUGQSA-N	419.526	-0.226	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)n3cnnn3)[C@H]2C1	1791684969	HFDPODAZXXCMIX-JQCNWOQKSA-N	417.470	-0.928	30	20	HBED	
Nc1c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)sc2nccnc12	1795706294	OYRZALIWDJPDDF-WDAIWFPHSA-N	415.431	-0.435	30	20	HBED	
N=C(N)SCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@H]1CCCCO1	1797811105	HABGUXHFHRCWNX-IVWATFPQSA-N	413.500	-0.268	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O)N1CSCSC1	1800777151	HQNQVSUGSDBVKC-NFFDBFGFSA-N	413.521	-0.293	30	20	HBED	
N#CCC(=O)N1CC[C@H](CNC(=O)c2cc(=O)n3[nH]nnc3n2)[C@H]1c1cccnc1	1807942478	JLVKOENIJCDCIW-MLGOLLRUSA-N	407.394	-0.559	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3cc([N+](=O)[O-])cn3)CCO2)C1	1832803954	OBEFICPGQCOHNG-MLGOLLRUSA-N	413.456	-0.434	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC1CCN(C2CCN(C(=O)CNC(N)=O)CC2)CC1	1833076211	IJTXBXQHVPVISS-ARJAWSKDSA-N	420.514	-0.915	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccon1)CCO2	1834481617	JEYWXQGATCTEEI-ZRHASKPBSA-N	404.423	-0.397	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H]3CCC(=O)N3)CCO2)C1	1835312429	XODPILDRSSSRBS-DYVFJYSZSA-N	401.410	-0.067	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)CNC(=N)N)CCO3)C2)cc1	1835575223	ZCXLJYWYNQXSHN-LJQANCHMSA-N	400.439	-0.889	30	20	HBED	
CC(=O)N(C)[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838736132	MBRPZNRYQWCYSB-VLIAUNLRSA-N	417.466	-0.177	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)n3ccnn3)CCO2)C1	1839705327	DCEHLDNZOPDZFQ-FRQCXROJSA-N	405.455	-0.666	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCN3CCOCC3)C2)C1	1840159457	DUNWWSWMQCTEAA-MAUKXSAKSA-N	401.529	-0.517	30	20	HBED	
N#Cc1cc(CC(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)CN2C(=O)CNC2=O)ccc1F	1848033787	IJYXWLCSKODICJ-HOTGVXAUSA-N	413.409	-0.007	30	20	HBED	
CC1(C)C(=O)NCCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	111055741	NRPDOHBYJJFRMG-UHFFFAOYSA-N	419.507	-0.398	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	465184436	BYDWQBCZJKEKIQ-FPHDVWFLSA-N	424.461	-0.062	30	20	HBED	
Cc1nn(C)c(N2CCN([C@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)CC2)c1C#N	472153818	JWVBBSOAPARQSL-CABCVRRESA-N	408.528	-0.244	30	20	HBED	
C=CCn1c(Cn2nc(C)cc2C)nnc1N1CCN(C(=O)Cn2cnnn2)CC1	508716467	RDXALZYEHFFFRH-UHFFFAOYSA-N	411.474	-0.339	30	20	HBED	
C=CCn1c([C@@H]2CCCO2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1	508847441	VCDDNWDIGYDHHB-ZDUSSCGKSA-N	402.459	-0.218	30	20	HBED	
N#Cc1ccc2c(c1)N(C(=O)C(=O)N1CCN(CC(=O)N3CCOCC3)CC1)CC2	514973757	ZXDRNPSQVWRJPW-UHFFFAOYSA-N	411.462	-0.550	30	20	HBED	
CCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C#N)s2)c(=O)n1CC(N)=O	531131034	BVONTNCBKPSTKV-UHFFFAOYSA-N	415.500	-0.252	30	20	HBED	
CC(C)(C)NC(=O)CNC(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1	533238628	SWSOXSXCYSEZEM-UHFFFAOYSA-N	421.523	-0.105	30	20	HBED	
N#Cc1ccc(O[C@H]2CCN(C(=O)c3ccc(S(=O)(=O)NCC(N)=O)o3)C2)nc1	553239949	MJLCINADNGCUKL-LBPRGKRZSA-N	419.419	-0.397	30	20	HBED	
Cn1cc(NC(=O)C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)nn1	555847729	SZLIYMVFZCWYCB-UHFFFAOYSA-N	403.424	-0.842	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NC[C@@H](C)CN3CCOCC3)CC2)c1C#N	580226384	ZNBSTUFAJYVKAK-OAHLLOKOSA-N	417.514	-0.667	30	20	HBED	
COc1cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1C#N	581541122	AWJFQFUVYPFZKD-NVQRDWNXSA-N	412.406	-0.070	30	20	HBED	
CN1C(=O)N[C@]2(CCC[C@H]2CNC(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1=O	589440137	LKBKVDCVIHXYLH-UGSOOPFHSA-N	419.463	-0.327	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2c(F)cccc2Cl)c(=O)n1CC(N)=O	608911001	BYZUISFEEBSQJJ-UHFFFAOYSA-N	420.853	-0.007	30	20	HBED	
COc1ccc(C=c2sc(=C(C#N)C#N)n(CC(=O)N(C)C)c2=O)cc1[N+](=O)[O-]	730253109	RFBWEOJQONHLDH-UHFFFAOYSA-N	413.415	-0.059	30	20	HBED	
C#CCN1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1	746499522	MMUWHFCWGSVUBG-UHFFFAOYSA-N	415.519	-0.358	30	20	HBED	
CN1C[C@@H](NC(=O)C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)CC1=O	749684139	DDTFVIOQBXDFRY-SYPKWCCASA-N	421.479	-0.215	30	20	HBED	
C[C@H](CC(N)=O)NC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1	749749100	ALXHTUOWUUGWHZ-CIFSEPIQSA-N	409.468	-0.182	30	20	HBED	
CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NS(=O)(=O)CC(N)=O	766929121	KSBOOTBDWBHQOL-NSHDSACASA-N	416.481	-0.929	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2cnc(-c3ccccc3)nc2)c(=O)n(C)c1=O	771890605	HDTGMOODNSHRRK-UHFFFAOYSA-N	400.420	-0.147	30	20	HBED	
Cn1cc(C#N)c(=O)n(CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)c1=O	776283471	RRYURJJJUBWOIC-UHFFFAOYSA-N	401.398	-0.289	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H]2COC3(CCCCC3)O2)CC1	806697952	LOMVFIVOPIZCPX-INIZCTEOSA-N	408.499	-0.375	30	20	HBED	
CCOC(=O)C1([S@](C)=O)CCN(S(=O)(=O)N(CCC#N)CCOC)CC1	1190429141	LBXCSSSEMJTJNJ-VWLOTQADSA-N	409.530	-0.131	30	20	HBED	
CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1nc2ccccc2c(=O)n1CC#N	1319375903	MSSNKBWBPMMMGZ-CYBMUJFWSA-N	403.464	-0.345	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2CC2CCS(=O)(=O)CC2)CCO1	1698494271	UKEBHXALIPOADT-ZIAGYGMSSA-N	408.484	-0.217	30	20	HBED	
CS(=O)(=O)C1(Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)CCC1	1730992158	RSHJYKWDSAFEPN-STQMWFEESA-N	408.484	-0.075	30	20	HBED	
O=C1CC[C@H](C(=O)N2CCO[C@@]3(CCN(C(=O)/C=N/O[C@H]4CCCCO4)C3)C2)N1	1779104266	HMQIEUYDRFBDFK-VFWWYGBASA-N	408.455	-0.376	30	20	HBED	
O=C1C[C@H](C(=O)N2CCO[C@]3(CCN(C(=O)/C=N/O[C@H]4CCCCO4)C3)C2)CN1	1779107615	VHHXIRHZEWIMEX-MKUAXGAWSA-N	408.455	-0.519	30	20	HBED	
NC(=O)NCC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC1(O)CCCCC1)C2	1783284503	JLYDYMRUTPIDNM-OXQOHEQNSA-N	420.510	-0.133	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)[C@H]1CC(=O)N(C3CCCC3)C1)CCO2	1783558496	ZCYQUZPXQISKEK-YCRPNKLZSA-N	417.462	-0.305	30	20	HBED	
CC(C)[C@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@H]3NC(=O)NC3=O)C[C@@H]21	1784533668	BTBKSKKVFNVDBC-AIUMHDJVSA-N	412.512	-0.481	30	20	HBED	
CC(=O)N1CCN(CC(=O)N2CCO[C@@]3(CCN(C(=O)C4(C#N)CCC4)C3)C2)CC1	1785366151	BFYRETDXJFXRRA-NRFANRHFSA-N	417.510	-0.326	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNC(=O)c1cc(C)on1)C2	1793344272	KXIKVRKEKRYCKI-ZXFNITATSA-N	418.450	-0.659	30	20	HBED	
C=C(C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1C(=O)C=CC1=O)C(F)(F)F	1801120841	CYEVNSVFYGQTCZ-QHBPRCKVSA-N	401.341	-0.381	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCCOC3)C2)C1	1829773259	FPKCZPDSMJEZJT-FOGAVDIQSA-N	421.494	-0.272	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=C(/C)C(=O)O)C2)C1	1829773755	UDWMSQVEHZWNPH-KOAQMOKPSA-N	421.450	-0.668	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CN1CCN(C)CC1)CCO2	1836676594	LBOQKZYXSJJFOG-NRFANRHFSA-N	406.527	-0.506	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C3=NNC(=O)C3)CCO2)C1	1837364259	WMJGEKOTMZOPSA-UGSOOPFHSA-N	409.443	-0.880	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C)COC3)C2)C1	1839172443	RMSSMASCLSDGRC-HXUWFJFHSA-N	410.467	-0.011	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnnn3C)C2)C1	1839174251	OWKKBUYLOOWMNU-LJQANCHMSA-N	421.454	-0.606	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)ON=C(C)C)CCO2)C1	1839227984	PLKNSKZGQMKAEF-ZRGWGRIASA-N	412.487	-0.232	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCOC1)CCO2	1840532262	LDDRXUQSTXWHNO-GSUMYJRQSA-N	407.467	-0.662	30	20	HBED	
CN1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)/C=N/O[C@H]4CCCCO4)C3)C2)C1	1840570727	CEHJKILIWLYHME-YTLJWTSXSA-N	424.498	-0.467	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)[C@H](C)[C@H]2SC(=N)NC2=O)C1	1843402000	LTOLPPOEEYMUNE-QTBQOWTLSA-N	419.507	-0.149	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)OCC(=O)NC2(C#N)CCCCC2)n(C)c1=O	16162336	NTWQCLJNBKHWBC-UHFFFAOYSA-N	416.438	-0.290	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)c2ccc(NS(C)(=O)=O)cc2)c1=O	60892124	GQHWWMTYVUVVGU-UHFFFAOYSA-N	420.447	-0.202	30	20	HBED	
C[C@@H](CNC(=O)C(=O)N1CCN(c2ccc(C#N)cc2Cl)CC1)S(N)(=O)=O	447432178	RXBGZJITKBCDME-NSHDSACASA-N	413.887	-0.347	30	20	HBED	
CCN(CCNS(=O)(=O)N(C)C[C@@H](C)C#N)S(=O)(=O)N(C)C[C@H](C)C#N	499495553	XJSBZNJYUXOQRB-UONOGXRCSA-N	408.550	-0.430	30	20	HBED	
CN(CCNS(=O)(=O)N1CCO[C@@H](C#N)C1)S(=O)(=O)c1ccc(F)cc1	499750160	QIOZQENFFOLHCP-ZDUSSCGKSA-N	406.461	-0.495	30	20	HBED	
COCCN(C(=O)CCC(=O)N(C)CC#N)c1c(O)nc(=O)n(CC(C)C)c1N	504543339	YSQJBCVUSXWJKK-UHFFFAOYSA-N	408.459	-0.071	30	20	HBED	
N#Cc1ccnc(N2CCN(C(=O)[C@H]3CC(=O)N([C@@H]4CCS(=O)(=O)C4)C3)CC2)c1	506502205	JQWAVYXYSVOAPN-JKSUJKDBSA-N	417.491	-0.363	30	20	HBED	
COC(=O)c1cccc(CN2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c1C#N	535980201	HBXAFTWYCPIDCG-UHFFFAOYSA-N	421.523	-0.045	30	20	HBED	
CCOc1ccc(C#N)cc1NC(=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NC	609954916	ADKXMNQRQVNFMM-AWEZNQCLSA-N	401.423	-0.251	30	20	HBED	
Cn1cc(C#N)c(NC(=O)N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)n1	610564837	LUBPOZSXOPBJHH-UHFFFAOYSA-N	407.412	-0.478	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CCn2c(S)nc3ccccc3c2=O)CC1	728533471	KCYJNBWAOSFKKK-UHFFFAOYSA-N	413.503	-0.031	30	20	HBED	
C#CCOc1cccc(NC(=O)C(=O)N2CCN(CC(=O)NCCOC)CC2)c1	749665529	FACFOPRPOMHCEX-UHFFFAOYSA-N	402.451	-0.456	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCCC2)sc(=Cc2c[nH]c(C(=O)OC)c2)c1=O	758056738	ARKYLAQLWCRUPI-UHFFFAOYSA-N	410.455	-0.217	30	20	HBED	
N#Cc1cccnc1-n1cc(NC(=O)NCCS(=O)(=O)N2CCOCC2)cn1	764744686	GSXGFBFZHIOQCU-UHFFFAOYSA-N	405.440	-0.078	30	20	HBED	
C#CCN(C(=O)C(=O)N1C[C@H](C(=O)NC)Oc2ccccc21)[C@@H]1CCS(=O)(=O)C1	783481810	XYYFLXMXEIATHP-CZUORRHYSA-N	419.459	-0.825	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)N[C@H]1CCN(c2ccccc2C(N)=O)C1	787775654	FHCGMWFFWAGQBC-HNNXBMFYSA-N	421.461	-0.025	30	20	HBED	
O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)NCC1(OCCO)CCOCC1	800667194	NBIVFLGSRNTAOP-UHFFFAOYSA-N	411.480	-0.211	30	20	HBED	
CCOC(=O)CON=C(C(=O)N(C)Cc1ccccc1S(N)(=O)=O)c1cc[nH]n1	817266733	AXZOHZLHKVGCMM-UHFFFAOYSA-N	423.451	-0.001	30	20	HBED	
N#CC[C@@]1(O)CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	1654017309	VXGNGJMHLLNNFX-GOSISDBHSA-N	408.480	-0.004	30	20	HBED	
COc1ccc(CC(=O)N2CC[C@@]3(C2)CN(C(=O)[C@@H](N)CN)CCO3)c(C#N)c1	1781172374	NGQBEIWCMMDDIC-FXAWDEMLSA-N	401.467	-0.775	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)CCc3ccc(O)nn3)C2)C1	1782632769	UKFMGSYQPFRZIA-FOIQADDNSA-N	402.451	-0.017	30	20	HBED	
COc1ccc([C@H](O)C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)cc1	1783556293	PLACFMKQJBRNDG-ICSRJNTNSA-N	402.403	-0.354	30	20	HBED	
C[C@@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CS(=O)(=O)N1CCCC1	1796440187	JKYFNRTZKTVAGH-GUIRCDHDSA-N	405.542	-0.680	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(N2CCN(C)CC2)CC1	1799190669	UPEDITPYIKFRDQ-AKHDSKFASA-N	418.538	-0.606	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1ccncc1=O	1800200048	XUQGVNXHUWANAF-ZXFNITATSA-N	405.455	-0.366	30	20	HBED	
C#CCCC(=O)N1CC[C@H](CNC(=O)c2cc(=O)n3[nH]nnc3n2)[C@@H]1c1cccnc1	1807949786	DNEJZYMSBLNQTO-KDOFPFPSSA-N	420.433	-0.059	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CSc3nc[nH]n3)C2)C1	1831402704	PJQBIXBRYKTIOI-KSSFIOAISA-N	423.495	-0.609	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)CS(C)(=O)=O)CCO2	1831465848	OEHFNKXTFDVRSP-HEHGZKQESA-N	408.542	-0.558	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3nnc(C)o3)CCO2)C1	1836025963	ZUDCJEWMRPBVTI-QRWLVFNGSA-N	422.482	-0.050	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC(OC2CCN(C(=O)C3=NNC(=O)C3)CC2)CC1	1836859370	XNHWIDPQJSBYHF-AWEZNQCLSA-N	404.467	-0.101	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCOC[C@@]2(C1)CN(C(=O)c1ncon1)CCO2	1838317107	VIAIIEBKBRVRQG-NXFFSXPPSA-N	403.395	-0.148	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccccc1C(=O)OCCO)CCO2	1838569122	TWQCUCDBVKETPD-NRFANRHFSA-N	416.430	-0.461	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1839877222	NQSINUQAVXEZOC-MGPUTAFESA-N	423.514	-0.751	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)C[C@@](C)(O)CC(=O)O)CCO2)C1	1840181509	BUISJZVIDNAKDA-VUCTXSBTSA-N	404.485	-0.623	30	20	HBED	
C=C(C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)n1cnnn1)CCO2)C(F)(F)F	1840479943	KJWHMXKEVBYVON-WFASDCNBSA-N	418.376	-0.191	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)OCC(=O)N[C@@](C)(C#N)C2CC2)n(C)c1=O	16162296	AOYBBFKVEUMCLG-SFHVURJKSA-N	402.411	-0.825	30	20	HBED	
N#Cc1cccc(-n2ccc(C(=O)N3CCN([C@H]4CS(=O)(=O)C[C@H]4O)CC3)n2)c1	409613020	UKUXGBBVCCVUGF-ZWKOTPCHSA-N	415.475	-0.340	30	20	HBED	
N#Cc1cccc(CN2C(=O)CC[C@@H]2C(=O)NCC(=O)NCCN2CCOCC2)c1	476455834	XZMJAHVXDVFLTI-GOSISDBHSA-N	413.478	-0.386	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccc(CS(C)(=O)=O)c2)CC1	491198515	HAUVBZVVNZEMND-UHFFFAOYSA-N	422.507	-0.384	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N(C)CC(=O)N2CCC[C@H](C(=O)OCC)C2)C1=O	608789710	FYNZYQZHASCTME-ZDUSSCGKSA-N	422.438	-0.777	30	20	HBED	
O=C1CC[C@]2(C(=O)NCC#CCNC(=O)[C@]34CCC(=O)N3CCS4)SCCN12	681341402	YZVBKVDTDSGNDF-QZTJIDSGSA-N	422.532	-0.647	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCC(C(=O)N3CCOCC3)CC2)c1=O	732438839	VIKAPQPHQONFIM-UHFFFAOYSA-N	419.482	-0.928	30	20	HBED	
Cn1c(=O)c2nc(COC(=O)c3ccc(-n4ncc(C#N)c4N)cc3)[nH]c2n(C)c1=O	785215503	SIUYVQLSWVBKMY-UHFFFAOYSA-N	420.389	-0.043	30	20	HBED	
N#Cc1cncc(S(=O)(=O)NC(=O)CCN2C(=O)[C@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)c1	813984257	OAKGQVXVURKWGS-UXOAXIEHSA-N	404.404	-0.689	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)N2CCC(C(N)=O)CC2)cc1	858005474	NLRJOHVDMIBBJZ-ZDUSSCGKSA-N	421.475	-0.133	30	20	HBED	
N#Cc1cnc(N2CCN([C@@H]3CS(=O)(=O)C[C@@H]3O)CC2)c(Br)c1	1612218437	UPBMXOGMHDJNCB-OLZOCXBDSA-N	401.286	-0.004	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](C)ON=C(C)C)C2)C1	1781397230	UQCJWAHMSURTOQ-PMUMKWKESA-N	414.459	-0.318	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@]2(CCN(C(=O)Cn3ccncc3=O)C2)C1	1782662220	NYHLGHGMWPQMNK-WNBNNUDTSA-N	413.434	-0.215	30	20	HBED	
C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC)CCO2	1783055762	XGQUKNNIWZRORB-YWZLYKJASA-N	423.466	-0.094	30	20	HBED	
CN(CC(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1)C(=O)c1ccccc1	1783558809	ZJEAUFHRZNGBMW-OAQYLSRUSA-N	413.430	-0.324	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCS(C)(=O)=O)C[C@@H]21	1784481692	UTGLMXSGOTXSFX-UGUYLWEFSA-N	400.497	-0.561	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=C/C(=O)OCC)[C@H]2C1	1786372692	YRHGGBUMHAQRAI-CPNAEPGRSA-N	419.478	-0.056	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(C#N)c[nH]3)C[C@@H]21	1787409237	XSVHHRRIIFLZJG-YXWQFLTLSA-N	402.455	-0.073	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc[n+]([O-])cc1)C2	1792490249	RARNRKFVSHALEF-OBQJARPKSA-N	400.435	-0.618	30	20	HBED	
C[C@H](NNc1ccccc1)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1792509126	CFLVYODNUOXSGS-ZTENYAIWSA-N	400.435	-0.331	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc(C#N)cc1)C2	1797969088	LJEVXUXLDAFDCU-FCGDIQPGSA-N	414.462	-0.087	30	20	HBED	
CC(C)(C)OC(=O)N1CC[C@@](O)(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CC#N)C3)C1	1801051236	BPXDAKKXQMAXMS-IDLUEMFASA-N	422.482	-0.138	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2)n1cnnn1	1801436129	CSTKYBJZLAFROA-WKZKRTRNSA-N	401.427	-0.464	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830057450	FHEZKVPHMDVVMQ-BEFAXECRSA-N	410.471	-0.856	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)COc1ccc(O)cc1)CCO2	1830350952	ZSNYVKPOHIAXRG-HXUWFJFHSA-N	418.402	-0.685	30	20	HBED	
NC(=O)c1nccnc1C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831216264	HOOXBQKNUHZUMF-HXUWFJFHSA-N	413.434	-0.941	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)CNC(C)=O)CCO2	1831686514	AWMNNVNPPIUJKM-HRAATJIYSA-N	423.510	-0.357	30	20	HBED	
N#CC1(C(=O)NC2CCN(C3CCN(C(=O)CN4CC(=O)NC4=O)CC3)CC2)CC1	1834600136	ZFLZKWJLOBNZBA-UHFFFAOYSA-N	416.482	-0.586	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(=O)cco3)CCO2)C1	1834601281	DNWXNLXQJCWGPZ-MGPUTAFESA-N	404.419	-0.252	30	20	HBED	
O=C1CC(C(=O)N2CCOC[C@@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)C1	1837446892	KCOLYOAERWDRSQ-BCVDLATCSA-N	406.483	-0.106	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc(O)c(F)c1)CCO2	1839306326	ZEYGPWQAHYJOHU-LJQANCHMSA-N	406.366	-0.311	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CNC(=O)O3)C2)C1	1839887162	YBYVRLGQNBKYSC-LRDDRELGSA-N	403.382	-0.237	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C(F)F)no3)C2)C1	1840041992	UHCKUZYBRGVIJI-QGZVFWFLSA-N	413.333	-0.230	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc4cccnc4[nH]3)C2)C1	1840042377	RJHUKEASMPJBPI-FQEVSTJZSA-N	412.402	-0.279	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CCCOC1)CCO2	1840871620	RAYKJUFBNCHAKL-ZTWVJJDTSA-N	421.494	-0.272	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)C1=O	440254220	KIRYLOFXLJMGCW-INIZCTEOSA-N	407.434	0.382	30	20	HBED	
N#CCNC(=O)CNC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	511904128	DJNVTZSZQLKOJE-UHFFFAOYSA-N	410.412	-0.750	30	20	HBED	
C[C@@H](CNC(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O)S(C)(=O)=O	517254595	ZTBIARSAKPLYCV-SWLSCSKDSA-N	406.464	-0.675	30	20	HBED	
COc1ccc(C(=O)N2CCN(C)CC2)cc1NC(=O)C(=O)N1CCO[C@H](C#N)C1	518009089	BMBLZCMBERCEOT-OAHLLOKOSA-N	415.450	-0.228	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)C1	531710139	LOUDCXDMZSMIBH-SWLSCSKDSA-N	414.509	-0.235	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)NCCS(=O)(=O)NC(C)C	544200938	KBADSDQZVSDTOL-UHFFFAOYSA-N	412.468	-0.034	30	20	HBED	
CCS(=O)(=O)N1CCC([C@H](C)N(C)S(=O)(=O)N2CCO[C@@H](C#N)C2)CC1	561727794	IJOMDYVLQVXUJO-ZFWWWQNUSA-N	408.546	-0.162	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCC(C(=O)NCCCO)CC2)cc1	576199807	NXLQQTSNHBPYHD-UHFFFAOYSA-N	408.480	-0.426	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(C(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1	609457219	OLFZBZVWVSAQAS-CQSZACIVSA-N	401.471	-0.484	30	20	HBED	
C=CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cnc2c(c1C)c(=O)n(C)c(=O)n2C	748432434	BPBOWWJDDUDRSW-SNVBAGLBSA-N	403.395	-0.502	30	20	HBED	
COCCCNC(=O)[C@@H](C)N1CCN(c2cccc(S(N)(=O)=O)c2C#N)CC1	754991889	DDWLZTHSFOFPPK-CQSZACIVSA-N	409.512	-0.131	30	20	HBED	
C#CCn1ccc(CN(CCOC)C(=O)C(=O)N[C@H]2CCCN(C(=O)OC)C2)n1	804014829	SNEQMBCXOJBFGZ-HNNXBMFYSA-N	405.455	-0.162	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1ccc3ncnn3c1)C2	1782010054	BOATVMPUULUWNO-FOIQADDNSA-N	411.418	-0.055	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(CCN(C(=O)Cn3cccc([N+](=O)[O-])c3=O)C2)C1	1782789975	WAZBTBHRQQEOPI-YVEFUNNKSA-N	410.452	-0.095	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)n3cncn3)C[C@@H]21	1783532749	DWABVOUUZHVORE-WMMAEVBNSA-N	416.482	-0.323	30	20	HBED	
C=CCOCCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](N)CCC(N)=O)C[C@@H]21	1784491752	RPRHBVMIZATDRP-QAETUUGQSA-N	410.515	-0.458	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CC#N)C[C@@H]21	1787393615	RMPBKKDDGNITLV-AJNGGQMLSA-N	410.471	-0.235	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1=NN(C)C(=O)CC1)C2	1792484663	WKQURNMQSCSHDZ-KUIZXIRVSA-N	417.466	-0.957	30	20	HBED	
N#Cc1ccc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CN2CCNC2=N)C3)cc1	1792557222	FTLAUVJULIAGRY-XEMDLRDOSA-N	410.478	-0.470	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1O	1797121743	URWJOCPHJROBKA-RIUYPTKQSA-N	421.494	-0.173	30	20	HBED	
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@H]1CCCCO1)n1ccnn1	1797816277	IRTDSEUAJDNBPU-IOOFMRIOSA-N	420.470	-0.042	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CCCS1(=O)=O	1800395046	QGXCRVOJPIFNBR-NPJQDHAYSA-N	414.524	-0.274	30	20	HBED	
COc1cc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC4CC4)CCO3)C2)n(C)n1	1831208962	CUYPABWWVGLWDX-HXUWFJFHSA-N	402.451	-0.088	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(CO)o3)C2)C1	1831395964	DJXOBTCXMWSMOV-QRWLVFNGSA-N	406.435	-0.120	30	20	HBED	
COC(=O)CCC(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1834852181	BAGUVLGRWZKDRR-HXUWFJFHSA-N	424.498	-0.322	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@]2(CN(C(=O)C#Cc3ccccc3)CCO2)C1)n1cnnn1	1835101522	FJFNXVXLUKKHPS-UTKZUKDTSA-N	424.461	-0.258	30	20	HBED	
C[C@@H](Nc1cccnc1)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1835696868	ZXMUULCDXUGSIU-QRWLVFNGSA-N	416.434	-0.574	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)/C(=C/c1ccco1)NC(C)=O)CCO2	1839390532	UOWDIWFAQVTQKP-OWMRDYPQSA-N	401.419	-0.154	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](N)CCC(N)=O)C2)C1	1839887992	WCVVFRLKRXCCEB-SUMWQHHRSA-N	418.441	-0.753	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1840042383	RRIHZDADVCEZMI-VYUJJKDHSA-N	423.422	-0.940	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)S)CCO2)C1	1840157528	RXBOKZIRQWWLDS-WWGRRREGSA-N	423.557	-0.911	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](N)Cc3cscn3)C2)C1	1840160873	VSERJWGPHADNTF-RVSPLBMKSA-N	414.553	-0.212	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840814821	ZQTOKEBRALICTL-JXFKEZNVSA-N	422.482	-0.712	30	20	HBED	
COC(=O)[C@@H]1[C@@H](O)CCCN1C(=O)C(=O)Nc1ccn(-c2cccc(F)c2C#N)n1	445199851	SQAMDPIZRYTSKQ-HOCLYGCPSA-N	415.381	0.346	30	20	HBED	
C=CCC[C@@H](O)CN1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1	472755486	RSVBCSVXMPMHCA-CQSZACIVSA-N	403.526	-0.033	30	20	HBED	
Cc1ccc(S(=O)(=O)N2CCO[C@H](C#N)C2)cc1S(=O)(=O)N1CCOCC1	481066154	ADZHMWAMTCAYSM-CQSZACIVSA-N	415.493	-0.071	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)CN3C(=O)[C@@H]4[C@H]5CC[C@@H](O5)[C@@H]4C3=O)C2=O)cc1	485997662	BKESTOYMTNEWKS-AFQPOQBFSA-N	422.441	-0.062	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)N[C@H]2CCCN(c3ccn(C)n3)C2=O)C1=O	554629158	XLKZSYBFATUTLC-UONOGXRCSA-N	402.455	-0.723	30	20	HBED	
C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	557564156	PFIIGJCNPGYMQZ-AWEZNQCLSA-N	419.507	-0.352	30	20	HBED	
N#Cc1ccc(N2CCC[C@H](NC(=O)C(=O)N3CCO[C@@H](C(N)=O)C3)C2)c(F)c1	561789441	LGIWCGKFUFDFGT-XJKSGUPXSA-N	403.414	-0.505	30	20	HBED	
Cc1noc(C)c1S(=O)(=O)NCC(=O)N1CCN(c2nccnc2C#N)C[C@@H]1C	576674415	CONZHDPKEAXIMX-NSHDSACASA-N	419.467	-0.031	30	20	HBED	
C[C@H](CC(=O)OCC(=O)N1CCNC(=O)C1)/N=C1/NS(=O)(=O)c2ccccc21	745495811	IVHPBVJPPWNCPS-LLVKDONJSA-N	408.436	-0.995	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NCc2ccc(NC(=O)OC)cc2)CC1	761031711	UPGPUFGAPWVBRZ-UHFFFAOYSA-N	423.495	-0.434	30	20	HBED	
C#CCC[C@H](O)CNC(=O)C(=O)Nc1ccc(CC(=O)N2CCN(C)CC2)cc1	799288037	WEHQAFVYOSWGAH-SFHVURJKSA-N	400.479	-0.168	30	20	HBED	
C#CCn1cc(CNC(=O)[C@@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)cn1	807942110	IWKOBORSBMIJLL-CQSZACIVSA-N	401.448	-0.167	30	20	HBED	
NC(=O)C1(CNC(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CCOCC1	917108049	QRWRYLMXGHSLFJ-UHFFFAOYSA-N	408.480	-0.096	30	20	HBED	
C#CCOCCN(C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	1319774011	WRBAZTPCZQTORP-UHFFFAOYSA-N	404.492	-0.027	30	20	HBED	
N#Cc1cccc([C@@H](O)CN2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)c1	1657753679	ORXVVRPEJZHAHZ-SJORKVTESA-N	413.521	-0.274	30	20	HBED	
CNC(=O)[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@]2(O)CCOC2)CCO1	1696963717	TYRQIUZVCXHIJL-OXJNMPFZSA-N	412.450	-0.081	30	20	HBED	
COC(=O)NCC(=O)N1CCO[C@]2(CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1779107767	YOXCJOZRMQNXCC-SOOUNPCTSA-N	412.443	-0.299	30	20	HBED	
N#Cc1ccc(C(=O)N2CC[C@]3(CN(C(=O)CN(CCO)CCO)CCO3)C2)cc1	1780700695	UQCUBRHRQCJSNT-NRFANRHFSA-N	416.478	-0.712	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](C)S)C2)C1	1783893761	PNOYKOPONQGDAT-HYSWKAIVSA-N	402.469	-0.371	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCS(=O)(=O)CC3)[C@H]2C1	1785036418	JIHGLZJMUPFYDM-AJNGGQMLSA-N	419.569	-0.985	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@H]3NC(=O)NC3=O)[C@H]2C1	1785149003	AWOQJXFWQJPCAO-LXFSFDBISA-N	408.455	-0.845	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](O)NC(=O)OCC)[C@H]2C1	1788469574	OKVHRCKGPVDTLA-BWJWTDLKSA-N	413.471	-0.378	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3[C@H]4COC[C@H]43)[C@H]2C1	1791836362	WYFYFZMMTCQHDO-VYYGPKEYSA-N	403.479	-0.283	30	20	HBED	
Cc1c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC2CC2)cn2[nH]cnc(=O)c12	1793260184	GGJNIFULRCABCQ-JLVBRIDZSA-N	409.446	-0.052	30	20	HBED	
N#CCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CCc2nc(O)nc(O)c2C1	1794108274	DIDOHRXYDFMAGA-LSSIXWDNSA-N	401.423	-0.504	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)C2	1797818175	JFDNCCGAPFHGDG-XLLKRFCMSA-N	407.467	-0.003	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2	1800533946	YTVOGHPKDOUQAX-VYCZESIESA-N	405.495	-0.201	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)N3C[C@H]4C[C@H]4C3)C2)C1	1831395973	DUBUMBXEKMPXTJ-XTCYKFNRSA-N	419.522	-0.179	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1831396749	ILNYCSKBKBPZMD-YWZLYKJASA-N	400.435	-0.005	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCCN(C)C3)C2)C1	1831397658	VDUIFFFWKHJKON-OPYAIIAOSA-N	407.511	-0.177	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCOCC3)C2)C1	1831485838	MBUZMAGCRXUEDT-PKOBYXMFSA-N	415.556	-0.271	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(OC)nn3C)CCO2)C1	1833438909	JSRPGVUAHBFSIX-FOIQADDNSA-N	420.466	-0.463	30	20	HBED	
CN(C)c1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)nc1	1833649596	VVDIVOMHQQPTGZ-HXUWFJFHSA-N	416.434	-0.694	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCc3nc(N)n[nH]3)CCO2)C1	1837277243	IHMMLGZTZONENC-KUHUBIRLSA-N	406.487	-0.012	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCNC(=O)C3)C2)C1	1837402084	CSAAFIRYPUXMNW-VWKPWSFCSA-N	423.510	-0.458	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(CN(C(=O)c4cc[n+]([O-])cc4)CCO3)C2)c1	1838337759	DAYYOEWIKLFMHH-FQEVSTJZSA-N	411.418	-0.096	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)CNC(=N)N)C3)C2)c1	1839451704	JYFNTQHNAIEBRP-HXUWFJFHSA-N	414.466	-0.580	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1840293779	UURDUMYEMSEZLT-HXUWFJFHSA-N	418.498	-0.031	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)COc3cccnn3)CCO2)C1	1840408018	BVELUPBKTBACHU-JXFKEZNVSA-N	420.466	-0.097	30	20	HBED	
C#CC(=O)N1CC2(CCCN2C(=O)Cc2csc3c2c(=O)n(C)c(=O)n3C)C1	1845014489	MPBXIKACCLJJSM-UHFFFAOYSA-N	400.460	-0.322	30	20	HBED	
CCOC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1	428079379	QBTZUFFFCKSGJG-XQQFMLRXSA-N	424.479	-0.202	30	20	HBED	
N#Cc1ccc(Cl)c(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c1	444040505	YDYOHASEEQZWRF-ZIAGYGMSSA-N	419.912	-0.012	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(NC(=O)C3CC3)nc2)CC1	491247440	OVLJGFZFRKANJJ-UHFFFAOYSA-N	414.466	-0.185	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCCN(CC(=O)N(CC)CC)CC2)C1=O	498466490	BYYYUEKKVBXNKX-UHFFFAOYSA-N	407.471	-0.634	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)N[C@H]2CCCN(c3ccnn3CC)C2=O)C1=O	573961160	CDIUVIVMWASXDI-LSDHHAIUSA-N	416.482	-0.240	30	20	HBED	
C[C@@H](C(=O)N1CCCC1)N1CCN(C(=O)C(=O)NC2CCN(CC#N)CC2)CC1	588125500	DCTZABXQNQVDER-INIZCTEOSA-N	404.515	-0.754	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC1CC(NS(C)(=O)=O)C1	619777651	RNNSWPFWFGLSIH-PKSQDBQZSA-N	400.482	-0.579	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cc3c(cc2F)NC(=O)CC3)CC1	728589296	AKOGMCZZANEJBL-UHFFFAOYSA-N	408.455	-0.234	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cnn(-c3ccccc3OC)c2)CC1	742291072	XWSBXBLCZFRYDS-UHFFFAOYSA-N	417.491	-0.063	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)NCCO)s1	745151391	JBVSRJNPWIXOGA-VIFPVBQESA-N	405.454	-0.424	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(c3nccnc3C#N)C[C@H]2C)c1=O	756877018	QBHMXFHDLWSFDO-OAHLLOKOSA-N	424.465	-0.626	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCC(=O)N1CCCC[C@H]1C(N)=O	767638693	VMUAYYPGRXFGRF-DOMZBBRYSA-N	422.463	-0.365	30	20	HBED	
N#Cc1ccc([C@H](OC(=O)[C@H]2CC(=O)N(CCN3CCOCC3)C2)C(N)=O)cc1	785662177	LBLKBPLEORTMPA-WMZOPIPTSA-N	400.435	-0.191	30	20	HBED	
CC(=O)NC[C@@H]1CCn2ncc(C(=O)NS(=O)(=O)c3cncc(C#N)c3)c2C1	813983288	OOQXOLSKJNPVEF-GFCCVEGCSA-N	402.436	-0.033	30	20	HBED	
Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1	1318108140	YCTKBPZSMWNAIX-ZWKOTPCHSA-N	423.539	-0.352	30	20	HBED	
CC(C)NS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCO[C@@H](C#N)C1	1509784379	ITRJQPPQCJOESY-AWEZNQCLSA-N	408.488	-0.265	30	20	HBED	
N#CC1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1	1750384993	XWIGXTGDUPMHNZ-SFHVURJKSA-N	422.511	-0.196	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1cnc3snnc3c1)CCO2	1783567130	QLYMTIPDZZKFIY-QGZVFWFLSA-N	401.404	-0.382	30	20	HBED	
CC(C)[C@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CC[C@@H](N)C(N)=O)C[C@@H]21	1784532775	FJIRIFDOUJJMIR-HAFSJTIUSA-N	400.545	-0.487	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(C(=O)OCC)CC1)C2	1792489931	ASCUYNIKZINRRL-ZBMGOPDBSA-N	419.478	-0.222	30	20	HBED	
Cc1c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@H](C)S)C3)cn2[nH]cnc(=O)c12	1798466967	VOCJSWUGIWPVDM-FMSGJZPZSA-N	405.480	-0.147	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@]13C[C@@H](CO1)N(C(=O)OC(C)(C)C)C3)C2	1800453919	RIAWLECTBWQCIN-QZDIBKHGSA-N	419.478	-0.012	30	20	HBED	
C[C@@H](NNc1ccccc1)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800774965	UGTMKXFUWDVCPM-BKEDOTJMSA-N	400.435	-0.331	30	20	HBED	
C[C@@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CS(=O)(=O)N1CCCC1)C2	1800986035	UPAHJMBHWCWIGF-GUIRCDHDSA-N	405.542	-0.680	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(O)nc(O)n1)CC2	1825665302	BSEIQLANPXCZQI-ZETCQYMHSA-N	403.376	-0.342	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](O)C(C)(C)C)C2)C1	1829762276	CCGYZDQJYGGPFU-KSGIUMMHSA-N	423.510	-0.292	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(O)cn3)C2)C1	1831391022	DPFYYTNHUNWYSL-MGPUTAFESA-N	403.435	-0.105	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](S)C(C)C)CCO2	1831482023	CINGDAPOOUZGCH-DOTOQJQBSA-N	422.569	-0.168	30	20	HBED	
C[C@@H](CC(N)=O)C(=O)N1CCO[C@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1831604277	MNXDIDBVZHQKBM-GLOMTVKLSA-N	420.466	-0.334	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cn(C)nc3C)CCO2)C1	1831867315	IDLCDOCZJYFDKM-UZLBHIALSA-N	404.467	-0.163	30	20	HBED	
C[C@H](Nc1cccnc1)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1835696867	ZXMUULCDXUGSIU-MGPUTAFESA-N	416.434	-0.574	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccnnc3O)CCO2)C1	1838366486	KYMODESYFFLMBW-AUUYWEPGSA-N	404.423	-0.710	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cccn4cncc34)C2)C1	1840042192	GJXJFNVRXGJXQL-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)C3Cc4ccccc4C3)C2)C1	1840045077	PZXBFAMGFZZUNE-QFIPXVFZSA-N	412.442	-0.054	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN[C@@H](CO)[C@@H]2CCCO2)CC1	447901619	CKYFEJLPESUGSL-IRXDYDNUSA-N	422.507	-0.479	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)CNS(=O)(=O)c1cnn(C)c1	465276414	MQOQIWYUSKJNHV-LBPRGKRZSA-N	404.456	-0.903	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)N[C@@H](CNS(=O)(=O)N(C)[C@H](C)CC#N)C1CC1	509358786	WKSQMUZWCSMOJU-IPYPFGDCSA-N	420.561	-0.098	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(OC)cc2C(=O)OC)CC1	513255213	OGCZPOXFHRNMLE-UHFFFAOYSA-N	418.450	-0.133	30	20	HBED	
CC(C)(C)n1cc(C#N)c(NC(=O)C(=O)NCCNS(=O)(=O)c2cccnc2)n1	539205149	GBKACFHDXSSMKH-UHFFFAOYSA-N	419.467	-0.062	30	20	HBED	
Cc1nc(=NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)n(-c2ccc(C#N)cc2)[nH]1	610110443	YBIIJMNSYGHSER-UHFFFAOYSA-N	419.405	-0.745	30	20	HBED	
COCCN(CCC#N)C(=O)C(=O)Nc1cnn(CC(=O)N2C[C@@H](C)O[C@H](C)C2)c1	615255183	BGPNYKPEVKKUPN-HUUCEWRRSA-N	420.470	-0.154	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2nc(S(C)(=O)=O)n3ccccc23)CC1	728531648	HPBMUCJGJMZNDR-UHFFFAOYSA-N	403.464	-0.755	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(CCNC(C)=O)cc2)CC1	728590274	ZTBPSKNGCAGEMO-UHFFFAOYSA-N	406.508	-0.579	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N1CCN(CCn2cncn2)CC1	740739004	RWWWUSJHYUYUAJ-UHFFFAOYSA-N	403.468	-0.839	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NCc2ccccc2COCC)CC1	761032065	XSFPAQVOWJWYQW-UHFFFAOYSA-N	408.524	-0.076	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)N(CCO)CCO)c1	779521037	KQXVMIKQTHJOFO-CYVLTUHYSA-N	412.468	-0.749	30	20	HBED	
C[C@H](OC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)NC1(C#N)CCC1	787741545	GPTWHPAVACODGU-NEPJUHHUSA-N	422.463	-0.054	30	20	HBED	
C#CCN=c1nc(N2CCC[C@H](CC(N)=O)C2)[nH]c(N2CCC[C@H](CC(N)=O)C2)n1	804531603	ARXBWRJMEBOWFY-HUUCEWRRSA-N	414.514	-0.478	30	20	HBED	
C=CCN(CC=C)C(=O)[C@@H](C)OC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	857838155	WLAZZSFIHDXEID-CYBMUJFWSA-N	403.439	-0.044	30	20	HBED	
CN(C)C(=O)Cn1c(=C(C#N)C(=O)C(C)(C)C)sc(=Cc2cnn(C)c2)c1=O	918730131	PTOSIFPZKMOEIL-UHFFFAOYSA-N	401.492	-0.150	30	20	HBED	
Cc1ccc(C(=O)N2CCC3(CC2)NC(=O)N(C)C3=O)cc1S(=O)(=O)NCC#N	1319737428	RBUDHCVLHGZJJA-UHFFFAOYSA-N	419.463	-0.047	30	20	HBED	
CCN1CCN([C@H](C)Cn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)CC1	1547703066	XSAIWRUTVCDBRH-IXDOHACOSA-N	416.530	-0.016	30	20	HBED	
N=C1NCCN1CC(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779016939	VUBCYGLSZVAACI-VVJWVBNBSA-N	405.503	-0.872	30	20	HBED	
Cn1cnc(C(=O)N2CCO[C@]3(CCN(C(=O)/C=N/O[C@@H]4CCCCO4)C3)C2)n1	1779100309	AUYVQWLQZOICFK-FRCMGPSKSA-N	406.443	-0.212	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CCO[C@]4(CCN(C(=O)[C@@H]5C[C@H](O)CN5)C4)C3)c2c1	1781048214	MWJSBJMWZFKFJT-LFRPXUGBSA-N	424.461	-0.399	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@@]2(CN(C(=O)CNCP(=O)(O)O)CCO2)C1	1783195109	MYENZYKMNAZCKP-CQSZACIVSA-N	411.342	-0.248	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cc3ccn(C)n3)C[C@@H]21	1783531025	GYBBWPFGDJEBEM-GFXHUTCISA-N	415.494	-0.199	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H](O)NC(=O)OCC)C3)C2)C1	1829669037	OFJUUKMWGRHWON-BEFAXECRSA-N	411.455	-0.527	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccn3C)C2)C1	1829763805	BQJSUIRGSOBKML-NGXITPROSA-N	416.478	-0.047	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)no3)C2)C1	1829769960	AASUYNXWSZYNKC-LLHWWHOWSA-N	420.422	-0.691	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)C3CC(O)C3)CCO2)C1	1830580642	NFOZOYUZRYFZOZ-PMTKGXAQSA-N	408.499	-0.504	30	20	HBED	
C#CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)Cn3ccnn3)CC2)CC1	1833464363	FGHUKFQZZXCTOC-MRXNPFEDSA-N	402.499	-0.112	30	20	HBED	
C#CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)CC[C@H](N)C(N)=O)CC2)CC1	1833464555	IWNNNBSOEHBPSE-QAPCUYQASA-N	421.542	-0.811	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc(CC#N)cc3)CCO2)C1	1839363319	DSNDJZXAVFMORR-IERDGZPVSA-N	414.462	-0.043	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)CCc3ccc(F)nc3)C2)C1	1840040969	IPUJFMJHFMEUKZ-FQEVSTJZSA-N	419.409	-0.302	30	20	HBED	
NC[C@H](C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)c1ccccc1	1840041682	BTAOEMFHJXPWPP-UWJYYQICSA-N	415.446	-0.727	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)CC34CCCN3CCC4)C2)C1	1840043818	VYFUFXLBXLYFON-NRFANRHFSA-N	419.478	-0.451	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)CN4CCOC4=O)C3)C2)CCC1	1840812467	STMWLZCBADWWFW-IBGZPJMESA-N	406.439	-0.411	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C	437044604	XOYMFZJGJPVGBR-RISCZKNCSA-N	401.423	-0.332	30	20	HBED	
C=CCCC[C@H](C)NC(=O)C(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	488212746	YEGSMBXMQAMXJD-INIZCTEOSA-N	415.560	-0.516	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(-n3cncn3)c(F)c2)CC1	491259125	NQLAMFWAUSCRKG-UHFFFAOYSA-N	415.429	-0.209	30	20	HBED	
C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H](OC)[C@H](OC)C1	508498826	VHLWKDURDQIVIM-MCIONIFRSA-N	401.489	-0.353	30	20	HBED	
N#C[C@@H]1CN(CC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)CCO1	520698430	OOGJZYGADNHBBC-CRAIPNDOSA-N	400.435	-0.278	30	20	HBED	
CCOC(=O)CON=C(C(=O)N[C@@H]1CCc2nc(COC)nn2C1)c1cc[nH]n1	772357295	PRJDMRUFOHGTPG-LLVKDONJSA-N	405.415	-0.437	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)N=c3ccnc4n(C)[nH]cc3-4)CC2)c1C#N	807031259	XJKBIAZYRHYTRP-UHFFFAOYSA-N	407.438	-0.457	30	20	HBED	
Cn1cc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)nn1	808661549	WKSWGBDKAASVDD-UHFFFAOYSA-N	418.435	-0.623	30	20	HBED	
CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CCOC	914565166	XBHUPYXIYHBGPB-UHFFFAOYSA-N	419.507	-0.664	30	20	HBED	
CN(CCN1CCN(C(=O)OC(C)(C)C)CC1)C(=O)Cn1cc(C#N)c(O)nc1=O	1136719888	TZVFNXTYENFCDB-UHFFFAOYSA-N	420.470	-0.168	30	20	HBED	
N#CCN1CCC(CNC(=O)COCC(=O)NCC2CCN(CC#N)CC2)CC1	1322487868	BYUAQPDVGBQBHQ-UHFFFAOYSA-N	404.515	-0.293	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H]2CNC(=O)C2)C1	1781773318	JSUHYDAFULDXHW-GCKMJXCFSA-N	419.526	-0.082	30	20	HBED	
COC(=O)NCC(=O)N1CC[C@@]2(CN(C(=O)/C=N/O[C@H]3CCCCO3)CCO2)C1	1784259966	PSOYKZCZWCMPRH-DTWZCYEPSA-N	412.443	-0.299	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CCC(=O)NC3)C[C@@H]21	1786857236	DBVFZKVOJSHJCE-QZWWFDLISA-N	419.526	-0.226	30	20	HBED	
O=C(C#CC1(O)CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3nccn3)C[C@@H]21	1788637738	UYTZFBLNAQYUFM-BZSNNMDCSA-N	415.494	-0.044	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)S	1800984807	GBCHETVGVAGWQK-NBUQLFNLSA-N	402.469	-0.611	30	20	HBED	
C#CCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCN(C(C)=O)CC1)C2	1800991876	MAHIGRZPWLGAAS-RMFSNUHRSA-N	404.511	-0.456	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830057458	FHEZKVPHMDVVMQ-DNVCBOLYSA-N	410.471	-0.856	30	20	HBED	
C#CCCCC(=O)N1CCC(N2CCC(NC(=O)CN(CCO)CCO)CC2)CC1	1836535918	VHDZFOQEKBUQBK-UHFFFAOYSA-N	422.570	-0.352	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccnn3)C2)C1	1839174540	IMZBNSPPKPBNMG-IBGZPJMESA-N	421.454	-0.756	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H](N)CN)C3)C2)c(Cl)c1	1839423824	YZNJZEQTSYABBY-LPHOPBHVSA-N	421.885	-0.432	30	20	HBED	
Cc1cc(/C=C/C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)no1	1840042412	UEBOFDJKAOSWAB-PHXNAMCJSA-N	403.391	-0.459	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1CC(=O)C1)CCO2	1840830554	SZBHHCOAVHSJNJ-HZQHCPKGSA-N	405.451	-0.720	30	20	HBED	
COCC[C@H](NC(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2Cl)n1)C(N)=O	442248073	DFZMOBVPVAFHND-LBPRGKRZSA-N	404.814	0.342	30	20	HBED	
N#CCCn1ccc(NC(=O)C(=O)N2CCN(CC(=O)NC3CCCCC3)CC2)n1	444575881	YZOLIWSBYIUEEQ-UHFFFAOYSA-N	415.498	0.328	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@]2(C1)NC(=O)NC2=O	447748527	XZJMVJYVHINTKV-PIGZYNQJSA-N	405.436	-0.574	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)Nc3ccc(-n4cncn4)nc3)CC2)c1C#N	472883140	OKUHIVVMFUIDMR-UHFFFAOYSA-N	420.437	-0.137	30	20	HBED	
CN(CC(=O)NCC1(OCCO)CCOCC1)S(=O)(=O)c1ccc(C#N)cc1	506608549	WWGVUFFALIZHBL-UHFFFAOYSA-N	411.480	-0.147	30	20	HBED	
CCNS(=O)(=O)[C@H]1CCN(C(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)C1	538913467	ZUKWIQHSQBVGBE-WFASDCNBSA-N	414.509	-0.235	30	20	HBED	
CS(=O)(=O)NC[C@@H]1CCC[C@@H]1NC(=O)CNS(=O)(=O)c1cccc(C#N)c1	579061554	GLXBWFGXFIOIAQ-ZFWWWQNUSA-N	414.509	-0.329	30	20	HBED	
COCc1nc([C@H]2COCCN2C(=O)CNS(=O)(=O)c2cccc(C#N)c2)no1	583724588	SWEJXWSHYKITSL-CQSZACIVSA-N	421.435	-0.034	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)NC(C)C)cc2)CC1	728536087	IVZBPOLAZIFNMC-UHFFFAOYSA-N	406.508	-0.120	30	20	HBED	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)OCC(=O)NCC#N)o1	731241676	NXEIRKRUVYOPFC-LLVKDONJSA-N	413.408	-0.208	30	20	HBED	
COC(=O)c1cn(C2CN(C(=O)CC/N=C3/NS(=O)(=O)c4ccccc43)C2)nn1	779548773	IDERUQYLXKOQHZ-UHFFFAOYSA-N	418.435	-0.423	30	20	HBED	
CN(CC(=O)NS(=O)(=O)CC1(C#N)CC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1	793194933	DABOLYOFEKBLGI-UHFFFAOYSA-N	416.437	-0.035	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)N2CC[C@@H](C(N)=O)C2)cc1	918430738	NFTSOUXHVVHVGP-GHTHLWOPSA-N	421.479	-0.228	30	20	HBED	
CO[C@H](C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1	1554602499	NWNWLZUVKOSFQO-MGPQQGTHSA-N	414.488	-0.625	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](O)NC(=O)OCC)C2)C1	1778781844	UFFWSMSREKJGNQ-YOEHRIQHSA-N	401.485	-0.200	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)C[C@@](C)(O)CC(=O)O)C2)C1	1783923015	DANNPQPJUQYYOY-TZFVZSICSA-N	423.466	-0.710	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CCCS3(=O)=O)C[C@@H]21	1784482415	AZUPMBMMSOHZED-XAJHFOFHSA-N	412.508	-0.418	30	20	HBED	
Cc1nn[nH]c1C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C(C)(C)NCCC#N)C[C@@H]21	1787183169	OXUCFNQUCQTKCK-KKUMJFAQSA-N	403.487	-0.012	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(C#N)c[nH]3)[C@H]2C1	1789342778	MOKLKDRUGSDJFH-DZKIICNBSA-N	408.480	-0.086	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797742612	ZCHVHAWRFPXENE-HSHPTBHGSA-N	405.499	-0.262	30	20	HBED	
C=CCC(F)(F)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN(C)C(=O)C(=O)O)C2	1800546141	PUQHAUZFSKFJAS-PTEHBNRSSA-N	403.382	-0.670	30	20	HBED	
CN(C)C(=O)NCC(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812872587	FVHIIDBCYLHYBJ-RDTXWAMCSA-N	401.423	-0.553	30	20	HBED	
NC(=O)c1nccnc1C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)C#CC(=O)O)CC2	1821043026	LVASSVGFQGUXAE-QMMMGPOBSA-N	414.403	-0.654	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCO[C@]3(COCCN(C(=O)Cn4ccnn4)C3)C2)cc1	1829902365	NYZBFXJCCYLIQN-OAQYLSRUSA-N	424.461	-0.151	30	20	HBED	
COC(OC)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1831034135	PXMAHSHVHXPAKV-GUBFPNNNSA-N	412.487	-0.467	30	20	HBED	
C#CCCCC(=O)N1CCC(N2CCC(NC(=O)C[C@H]3NC(=O)NC3=O)CC2)CC1	1833764125	CCDSDDHBOUOLMB-QGZVFWFLSA-N	417.510	-0.040	30	20	HBED	
Cn1cncc1C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1834327380	RONJXQOYWDMPSQ-XLKWYTADSA-N	418.498	-0.038	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)/C=C\C(=O)NC3CC3)CC2)CC1	1835660942	TZAUTKCRFGMVRK-ARJAWSKDSA-N	416.478	-0.519	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)[C@H](O)C=C)CCO2	1837399483	VAXIEDQDSZFQPS-ZOCZFRKYSA-N	423.510	-0.293	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1839227217	NPMVKTDBDVBRBT-LIRRHRJNSA-N	421.454	-0.359	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1839842381	UEHSYJKPNGQWER-IFXJQAMLSA-N	406.487	-0.012	30	20	HBED	
CSc1ncccc1C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840042413	UKQRAKQYOUMCFG-IBGZPJMESA-N	419.459	-0.039	30	20	HBED	
Cc1nccn1CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840388566	AHQZWKSYYSQNFT-HXUWFJFHSA-N	418.450	-0.484	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@@]2(C1)CN(C(=O)COc1cccnn1)CCO2	1840408337	SIZMHRIGVGYFNH-HXUWFJFHSA-N	400.435	-0.275	30	20	HBED	
CCn1c(N)c(C(=O)CN2CCN(c3oc(C4CC4)nc3C#N)CC2)c(=O)[nH]c1=O	52638191	LTWDWBPLOAVYEF-UHFFFAOYSA-N	413.438	-0.119	30	20	HBED	
C[C@@H]1CC(C)(C)[C@H](CNC(=O)Cn2cnc(C#N)n2)[C@H]1NC(=O)Cn1cnc(C#N)n1	426726526	KHFPHTJRWLYBGH-VFVRVIDISA-N	424.469	-0.404	30	20	HBED	
CCOC(=O)CNC(=O)[C@@H]1COCCN1S(=O)(=O)c1c(F)cc(C#N)cc1F	498872396	ICMPMHNZJXXKBB-ZDUSSCGKSA-N	417.390	-0.095	30	20	HBED	
COCCNC(=O)c1c[nH]nc1[C@H]1CCCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C1	499905136	IGPIIHPTKKREAS-LBPRGKRZSA-N	415.454	-0.561	30	20	HBED	
Cc1ccc(F)cc1C=c1sc(=C(C#N)C(=O)[C@@H]2CCOC2)n(CC(N)=O)c1=O	548289149	PJRHLZOKASBFGC-GFCCVEGCSA-N	415.446	-0.049	30	20	HBED	
COC(=O)C[C@H](C)N1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	567551097	ATGPNANIWLXQJF-AWEZNQCLSA-N	408.480	-0.068	30	20	HBED	
CS(=O)(=O)c1ccc(S(=O)(=O)Nc2[nH]nc(N3CCOCC3)c2C#N)cn1	574692765	VGRKVJYLGLIQRN-UHFFFAOYSA-N	412.453	-0.283	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCC(C)(C)N2C[C@H](C)O[C@@H](C)C2)CC1	576365287	UTRZORDQBDUOEJ-IRXDYDNUSA-N	423.558	-0.563	30	20	HBED	
Cn1c(N)c(C=NNc2ccc(S(=O)(=O)NC(C)(C)C)cn2)c(=O)n(C)c1=O	749810560	WEHVBDSOLRUKBS-UHFFFAOYSA-N	409.472	-0.416	30	20	HBED	
C=CCNC(=O)NC(=O)COC(=O)[C@H](CO)NS(=O)(=O)c1ccc(Cl)cc1	758091028	ORRWKHWRKKMZRX-LBPRGKRZSA-N	419.843	-0.466	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NC)sc(=Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1=O	766053426	USLVXSJOELDXDY-UHFFFAOYSA-N	413.371	-0.392	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	784223661	RJWGNVKKLNWEEL-UHFFFAOYSA-N	416.481	-0.546	30	20	HBED	
CCS(=O)(=O)CCNC(=O)C(=O)N[C@H]1CCCN(c2ccc(C#N)cc2)C1=O	804545570	AHTHFCVFVXBFMC-HNNXBMFYSA-N	406.464	-0.279	30	20	HBED	
NS(=O)(=O)CC1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	1251873918	GWERXPMZCIDUKW-UHFFFAOYSA-N	400.482	-0.748	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)NCC3(O)CCS(=O)(=O)CC3)C2=O)cc1	1326794762	YUXXOFOGGIVGST-MRXNPFEDSA-N	420.491	-0.102	30	20	HBED	
CC(=O)N1CCN(CCn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)CC1	1541005160	LJTKKDASQJIUAH-CVEARBPZSA-N	416.486	-0.878	30	20	HBED	
CC(C)C[C@H](NC(=O)Cn1cc(C#N)c(O)nc1=O)C(=O)N1CC[C@@H](N(C)C)C1	1556827873	YXORJONUQLTFMF-CABCVRRESA-N	404.471	-0.486	30	20	HBED	
Cn1cnc(C(=O)N2CCO[C@@]3(CCN(C(=O)/C=N/O[C@@H]4CCCCO4)C3)C2)n1	1779100312	AUYVQWLQZOICFK-HOTAGGJMSA-N	406.443	-0.212	30	20	HBED	
CC(=O)NCC(C)(C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782011360	WSDBRPZTRPICLI-FOIQADDNSA-N	407.467	-0.249	30	20	HBED	
Cc1ccc(C(=O)NCC(=O)N2CC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1	1785566590	LTIZXKBUUJYGFM-NRFANRHFSA-N	413.430	-0.357	30	20	HBED	
CS(=O)(=O)CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2	1795359900	YKSUSBOKVUIJJL-JLVBRIDZSA-N	412.508	-0.681	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)NC(=O)NCC	1797691168	RMEZUJPRBLJEGF-ANXROHHTSA-N	421.498	-0.858	30	20	HBED	
CN[C@H](CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C/N=C/c1ccco1)C(=O)O	1797837385	SHGCRICFZYYFRI-XCJIZGMQSA-N	406.439	-0.649	30	20	HBED	
C#CC(=O)N1CCN(C(=O)OCc2ccccc2)[C@@]2(CCN(C(=O)C(O)O)C2)C1	1829261447	RXEGRQKDOLGSKO-FQEVSTJZSA-N	401.419	-0.618	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830058129	PXWWNWLKLUOBCR-AUUYWEPGSA-N	409.487	-0.300	30	20	HBED	
N#Cc1cc(CC(=O)N2CCOC[C@@]3(C2)CN(C(=O)C(O)O)CCO3)ccc1F	1830400921	MFGSWZQZKXWYJR-LJQANCHMSA-N	407.398	-0.993	30	20	HBED	
N#Cc1cccc(CCC(=O)N2CCO[C@]3(COCCN(C(=O)C(O)O)C3)C2)c1	1830456075	DEHDEJXRXAYEGF-HXUWFJFHSA-N	403.435	-0.742	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C(=O)OC)CC3)C2)C1	1831402240	RFTMMQXDXJUUJQ-KXBFYZLASA-N	408.451	-0.566	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@H]1C1CCN(C(=O)[C@H](O)N2CCOCC2)CC1	1831671514	QOLIKBLKRZWLIE-JXFKEZNVSA-N	407.467	-0.655	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(CN(C(=O)Cc4cncnc4)CCO3)C2)c1	1833121343	FXHYWEHUPBNFLJ-HXUWFJFHSA-N	410.434	-0.011	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc(N3CCOCC3)cn1)CCO2	1833615144	MUCJRERAJQHSOZ-OAQYLSRUSA-N	414.462	-0.379	30	20	HBED	
N#CCC(=O)N1CCO[C@]2(COCCN(C(=O)c3nn[nH]c3C(F)(F)F)C2)C1	1834763712	SWPPTWNHLWZNOJ-CQSZACIVSA-N	402.333	-0.193	30	20	HBED	
N=C(N)NCC(=O)N1CCC(N2CCC(NC(=O)/C=N/N3CCCCC3)CC2)CC1	1835732401	RTQNJGFCTJMMNB-ZVHZXABRSA-N	420.562	-0.487	30	20	HBED	
CN1CC(C(=O)N2CCOC[C@]3(CN(C(=O)C/N=C/c4ccco4)CCO3)C2)C1	1837567377	HPYZMQYUGPZXQI-JFOGYLRVSA-N	404.467	-0.284	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCNC3=N)C2)C1	1839887428	CBCHYHBHJHDQGT-QGZVFWFLSA-N	415.441	-0.506	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1840042470	WXKGPMXHFLUQNT-LKQKOTCASA-N	403.391	-0.757	30	20	HBED	
CN[C@H](CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2)C(=O)O	1840812685	FQDGCNWGGRSLIR-AUUYWEPGSA-N	408.455	-0.801	30	20	HBED	
C#CC(=O)N1CCCC12CN(C(=O)Cc1csc3c1c(=O)n(C)c(=O)n3C)C2	1845959904	SHYLZVIVHYDARM-UHFFFAOYSA-N	400.460	-0.322	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(F)cc1C#N)C(=O)NC[C@H]1CCS(=O)(=O)C1	443069347	IZXNNCZRSVOTPG-GHMZBOCLSA-N	403.457	-0.085	30	20	HBED	
COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CC(=O)NC[C@@H]1C(=O)OC	447909633	BWWAQRDXQWVTKV-OAHLLOKOSA-N	405.455	-0.075	30	20	HBED	
Cc1nc(S(=O)(=O)N2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)cs1	488015416	REHWQYDPVPNJAG-UHFFFAOYSA-N	410.481	-0.769	30	20	HBED	
CNC(=O)Cn1cnc(NC(=O)C(=O)N2CCN(c3cccc(F)c3C#N)CC2)n1	541156367	WPBPWDYGZJNKLD-UHFFFAOYSA-N	414.401	-0.678	30	20	HBED	
N#CC1(c2ccccn2)CCN(C(=O)C(=O)NCCNC(=O)c2cnccn2)CC1	552927211	LZRPFLAGYQDPFI-UHFFFAOYSA-N	407.434	-0.198	30	20	HBED	
C=CCn1c(O)nnc1S(=O)(=O)CC(=O)N(CCCC)[C@H]1CCS(=O)(=O)C1	556410960	PCNPABRLHCCEQG-LBPRGKRZSA-N	420.513	-0.241	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)C(=O)N3CCC[C@]4(CNC(=O)C4)C3)C2=O)cc1	580455350	CJGHXVVJYKJYKL-VGSWGCGISA-N	423.473	-0.096	30	20	HBED	
Cc1cc(C#N)ccc1S(=O)(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	610134517	FMOGPCUPFIZUTL-UHFFFAOYSA-N	406.464	-0.442	30	20	HBED	
C#CCNC(=O)C1CCN(S(=O)(=O)CCNS(=O)(=O)c2ccccc2)CC1	763320723	HOACLZSVXHMYDC-UHFFFAOYSA-N	413.521	-0.244	30	20	HBED	
CCCC[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCCN1CCNC(=O)C1	781414494	YUWRVPYSTWJWAW-OAHLLOKOSA-N	421.523	-0.168	30	20	HBED	
CCN(CC)S(=O)(=O)N1CCN(CCS(=O)(=O)c2ccc(C#N)cn2)CC1	808706264	GCFBHXUFPBPKQA-UHFFFAOYSA-N	415.541	-0.069	30	20	HBED	
COC(=O)NCC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	919508076	SZEDPLPZHIXFKK-UHFFFAOYSA-N	424.435	-0.710	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1C[C@@H]1COCCO1	1288871209	SDRCHAMLFWSVSV-RWMBFGLXSA-N	400.461	-0.968	30	20	HBED	
N#Cc1cnc(N2CCN([C@H]3CS(=O)(=O)C[C@H]3O)CC2)c(Br)c1	1612218438	UPBMXOGMHDJNCB-QWHCGFSZSA-N	401.286	-0.004	30	20	HBED	
CCOCc1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1C[C@@]1(O)CCS(=O)(=O)C1	1616925375	YAKDWWYUACGNRU-YJBOKZPZSA-N	424.527	-0.459	30	20	HBED	
COCCN1C[C@H](Cn2c(-c3cnn(C)c3)nnc2N2CCO[C@@H](C#N)C2)CC1=O	1730785734	XKNNCAFNALONQP-ZBFHGGJFSA-N	414.470	-0.098	30	20	HBED	
N#C[C@H]1CN(c2nnc([C@@H]3CCOC3)n2CC2(O)CCS(=O)(=O)CC2)CCO1	1750387730	ZRTFMESMWMSAEX-KGLIPLIRSA-N	411.484	-0.550	30	20	HBED	
O=C(CN1CC(=O)NC1=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#Cc3ccccc3)C[C@@H]21	1785029975	WGAQNXBCUKGIHQ-BZSNNMDCSA-N	424.457	-0.430	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CCC(=O)NC1	1792582586	AJNWYHLORDKLTF-ZXFNITATSA-N	407.467	-0.388	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)NS(=O)(=O)CC)C2	1793353661	BKTDJNSORPKWOD-GVRJEKJASA-N	417.528	-0.505	30	20	HBED	
C[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc2n(n1)CCCNC2=O	1797325577	WESQOSJIBQRZJQ-OHTBPHCPSA-N	407.496	-0.462	30	20	HBED	
CNC(=O)CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C#N)cc(OC)c1	1798575984	BODJTRJEHVLLOV-CCWDJLKJSA-N	400.435	-0.094	30	20	HBED	
O=C(NC[C@@H]1CCN(C(=O)/C=N/O[C@@H]2CCCCO2)[C@H]1c1cccnc1)C(O)O	1802921148	XMORISPXPTWBKG-UPLMBKBJSA-N	406.439	-0.073	30	20	HBED	
CC(C)CNC(=O)C(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1808452988	NHDREJRRGKBWFH-MAUKXSAKSA-N	400.435	-0.052	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1CCc2nc(NC(=O)c3cnc(O)nc3O)sc2C1	1817090081	SVZYVOZVZLMLSS-SSDOTTSWSA-N	403.376	-0.342	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)CCN1CCOC1=O)CC2	1825667808	RBYKMBROCDPIKR-JTQLQIEISA-N	406.420	-0.015	30	20	HBED	
C[C@H](S)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)CN(C)C(=O)C(=O)O)CC2	1826027348	IKSALTDOWJLLRK-YUMQZZPRSA-N	400.482	-0.084	30	20	HBED	
O=C(O)C#CC(=O)N1CCC([C@@H]2CCCCN2C(=O)[C@@H](O)N2CCOCC2)CC1	1828974449	SJSBJWHXLPRJCY-QFBILLFUSA-N	407.467	-0.655	30	20	HBED	
CC(C)[C@@H](O)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1830867335	SBZWCMTXUFQIMG-XCKVFWMBSA-N	410.515	-0.069	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C(C)=O)[nH]n3)CCO2)C1	1833820386	CVTVQUIDRJXZIW-FOIQADDNSA-N	418.450	-0.279	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1CCOCC1)CCO2	1835184248	GHCWCZDFVSDUIR-VKUXZERMSA-N	421.494	-0.272	30	20	HBED	
C=C(C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCOCC3)CCO2)C1)C(F)(F)F	1835397581	SOGUCMRVUQHMNC-QGZVFWFLSA-N	421.416	-0.107	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc3cnccc3[nH]1)CCO2	1837105122	JLUKUAAOWZMQEV-FQEVSTJZSA-N	412.402	-0.279	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C4=NNC(=O)C4)C3)C2)c1	1838907287	JKQMMCXCQFNKQJ-FQEVSTJZSA-N	411.418	-0.496	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)N1CCN(C)CC1)CCO2	1839106060	FAVADTZRGJATDW-GPMSIDNRSA-N	414.572	-0.603	30	20	HBED	
COC(=O)NCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)ON=C(C)C)CCO2	1839228936	TYJBWWUMJSDUDN-KSSFIOAISA-N	414.459	-0.400	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)COc4ccc(O)nn4)CCO3)C2)CC1	1839668584	BRDHBUFKRSJYMU-LJQANCHMSA-N	417.422	-0.679	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCN(C)CC3)C2)C1	1840161268	JKTVGJGFHHSWNT-QAPCUYQASA-N	400.545	-0.992	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC(S(N)(=O)=O)CC1	442953452	ODECHCWEJOZZJU-LLVKDONJSA-N	400.482	-0.495	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(CCC(=O)Nc1sccc1C#N)C2	467295884	VUHUQQKETKZZBU-UHFFFAOYSA-N	403.468	-0.089	30	20	HBED	
C[C@H](O)C(=O)N1CCN(c2ccc(C#N)c(N3CCN(C(=O)[C@@H](C)O)CC3)n2)CC1	472358057	FVZFPDOBROLUSV-LSDHHAIUSA-N	416.482	-0.988	30	20	HBED	
COc1ccc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CC(N)=O)c2=O)s1	531654877	FYANINJQRMBURJ-UHFFFAOYSA-N	406.489	-0.507	30	20	HBED	
C[C@@H]1CCCN(C(=O)C2CCN(C(=O)Cn3c(=O)c(C#N)cn(C)c3=O)CC2)C1	534243453	AERXZLMHDPZTIG-CQSZACIVSA-N	401.467	-0.084	30	20	HBED	
C=CCN(CC(=O)O)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	548564348	APFXORUQUOFMPB-UHFFFAOYSA-N	404.466	-0.031	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)c1	575200104	RKMUWZDGGJSTKP-UHFFFAOYSA-N	408.461	-0.200	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1-c1cccc(NC(C)=O)c1	603552732	GKHLWXQINDRHSH-UHFFFAOYSA-N	422.470	-0.160	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(C[C@@H](O)COc3ccc(C#N)cc3)CC2)CC1	603846814	CLDJYSDPZDZTPL-GOSISDBHSA-N	423.539	-0.592	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cccc(S(=O)(=O)NCC3CC3)c2)CC1	728533902	VBMNWUDBQFMAER-UHFFFAOYSA-N	418.519	-0.118	30	20	HBED	
N#C[C@@H](C(=O)[C@@H]1CCCN(C(=O)N2CCCC2)C1)C(=O)N1CCS(=O)(=O)CC1	732908804	RXBGLYNKOUCIEI-CABCVRRESA-N	410.496	-0.120	30	20	HBED	
Cc1ccc(C#N)cc1S(=O)(=O)NC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	734293964	VRGHFXTUZAAKGC-UHFFFAOYSA-N	413.415	-0.069	30	20	HBED	
C#CCN1CCC(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1	735940185	NAMKLGIARNXPMT-UHFFFAOYSA-N	407.492	-0.119	30	20	HBED	
NS(=O)(=O)[C@@H]1CCCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1	743324563	GTZFSSVJJXLCMW-LLVKDONJSA-N	400.482	-0.605	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C#N)o2)c(=O)n1CCOC	743725253	KYBIVLIUAMBVHM-UHFFFAOYSA-N	416.459	-0.323	30	20	HBED	
C[C@H](CC(=O)OCCCN1C(=O)CNC1=O)/N=C1/NS(=O)(=O)c2ccccc21	745495928	KBWOHYUHZPMEST-LLVKDONJSA-N	408.436	-0.011	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCC[C@](O)(c2nccn2C)C(F)(F)F)C1=O	748534171	PCHUPYAESAACMC-HNNXBMFYSA-N	417.344	-0.347	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NCCOc2ccc(Cl)cc2)CC1	761028417	HTVYWOSXGSBTMW-UHFFFAOYSA-N	414.915	-0.080	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)OCc1nnnn1CC1CCOCC1	768391272	NNZJKRJGBYMHMR-UHFFFAOYSA-N	420.451	-0.118	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)[C@@H]1CCCO1	787183552	JOXXLORLAOWNRE-IRXDYDNUSA-N	412.446	-0.828	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)O[C@H](C)C(=O)NC1(C#N)CCC1	787741563	GPTWHPAVACODGU-VXGBXAGGSA-N	422.463	-0.054	30	20	HBED	
CN1CCN(c2ncccc2CNC(=O)C(=O)NCCNc2ncccc2C#N)CC1	787777216	IUAQLLXZHVWDMN-UHFFFAOYSA-N	422.493	-0.055	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)NCCCn2c(=O)ccn(C)c2=O)c1	788219891	JULLIEVQEPQVQO-UHFFFAOYSA-N	404.448	-0.721	30	20	HBED	
Cn1cc(S(=O)(=O)NN=C2CC(C(=O)O)(c3ccccc3)C2)c(=O)n(C)c1=O	814883227	FIFUZYURGNXZHZ-UHFFFAOYSA-N	406.420	-0.465	30	20	HBED	
CN(C)CCCN(C(=O)CCN/C(O)=C1/N=CC=CC1=O)[C@@H]1CCS(=O)(=O)C1	1319267968	XQALVBYHGSQCNI-MGPWXQLLSA-N	412.512	-0.130	30	20	HBED	
N#C[C@@H](C(=O)COc1ccc2c(c1)CCC(=O)N2)C(=O)N1CCS(=O)(=O)CC1	1356017008	LKSLOUJIKBFHPE-AWEZNQCLSA-N	405.432	-0.084	30	20	HBED	
CNS(=O)(=O)NC1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(C#N)cc3)C2)CC1	1618606019	YHQCHXFJZHXBJS-AWEZNQCLSA-N	405.480	-0.044	30	20	HBED	
Cn1nc(Br)c2c(=O)n(CC(=O)N3CCN(CCC#N)CC3)cnc21	1632349406	ZRLARVOZBNQDAP-UHFFFAOYSA-N	408.260	-0.050	30	20	HBED	
COCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](F)(C#N)C1	1698068445	JEBDSEVPKCNSDZ-DOMZBBRYSA-N	402.452	-0.301	30	20	HBED	
CCS(=O)(=O)NCCn1c(Cn2nc(C)cc2C)nnc1N1CCO[C@@H](C#N)C1	1768303349	SPWRLNWPESKMMB-HNNXBMFYSA-N	422.515	-0.192	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CC[C@@H](N)C(N)=O)[C@H]2C1	1786891480	MXTZGQJYODHOEL-ARKGTOAJSA-N	410.515	-0.868	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)S)C[C@@H]21	1788640382	RAMPCVMSPRAMJZ-CUXOXCPVSA-N	416.496	-0.221	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](O)N3CCOCC3)[C@H]2C1	1788646079	QWMMYDTUGCPGOX-XHWCBRGXSA-N	415.556	-0.429	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(C#N)c[nH]3)[C@H]2C1	1789345079	VHKREEHLYVPZCV-YXWQFLTLSA-N	402.455	-0.073	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3C(=O)C=CC3=O)C[C@@H]21	1789957261	NWUHYYCRZJNYDG-VGWMRTNUSA-N	420.466	-0.308	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1CCN(C)CC1)C2	1792486681	SYMYIYBMQHCJPD-XDQJMNONSA-N	404.511	-0.224	30	20	HBED	
C[C@@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CCc2nc(O)nc(O)c2C1	1794110968	DLMNRLDOAOXRNX-VNUHZKFNSA-N	422.507	-0.099	30	20	HBED	
CS(=O)(=O)N1CCC(C(=O)N2[C@H]3CC[C@@H]2C[C@H](NC(=O)C#CC(=O)O)C3)CC1	1797707496	NJQSOGLVYFXKQW-QDMKHBRRSA-N	411.480	-0.616	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCC(=O)NC1)C2	1797810242	MRLDWZDGRATRAZ-HJSVRXIASA-N	422.482	-0.369	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@@H]1CCCCO1)n1ccnn1	1797816290	IRTDSEUAJDNBPU-ZPKDAYPGSA-N	420.470	-0.042	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1	1801967110	NHGBJIGDFKSZPV-HGKCTWBKSA-N	420.510	-0.238	30	20	HBED	
CC(C)(C#N)C(=O)NC[C@H]1CCN(C(=O)CN(CCO)CCO)[C@@H]1c1cccnc1	1802695397	UWQLBXQIKQIJEA-IEBWSBKVSA-N	417.510	-0.076	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)CC(N)=O)C2)C1	1831483728	NTIXJOFSWSDABW-DDUZABMNSA-N	401.529	-0.091	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)CSC(=N)N)C2)C1	1832452305	WTTVBCFYCKXVNC-INIZCTEOSA-N	402.542	-0.011	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc3nc[nH]c3c1)CCO2	1836934392	NJEQHBSFUVPOAW-FQEVSTJZSA-N	412.402	-0.279	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(C#N)cc3)C2)C1	1839164197	XMPHQNHJZQBTKV-FOIQADDNSA-N	400.435	-0.237	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3[nH]nc4ncccc34)C2)C1	1840041936	QQQVKBCRFVGCGF-LJQANCHMSA-N	413.390	-0.884	30	20	HBED	
CCS(=O)(=O)NCCCNC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	51448022	NLTSGFMMVRONHD-UHFFFAOYSA-N	402.498	-0.376	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CCC[C@H]1CS(N)(=O)=O	440384915	QHXMCMGCZBZHSJ-ZDUSSCGKSA-N	417.451	-0.335	30	20	HBED	
Cc1cnn(C)c1C=c1sc(=C(C#N)C(=O)N2CCOCC2)n(CC(C)C)c1=O	505695406	UAUYHLNGDXYUMR-UHFFFAOYSA-N	415.519	-0.030	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)NCc1ccccc1S(=O)(=O)N(C)CCO	510255760	ICOZZTQNTQMDAM-ZDUSSCGKSA-N	404.514	-0.132	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC(CS(N)(=O)=O)CC3)CC2)o1	535589566	LWUTVPDLUNKYPJ-UHFFFAOYSA-N	410.500	-0.496	30	20	HBED	
COCCOCCCCNC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1	553027121	ODKKGNZFJDFSHN-UHFFFAOYSA-N	406.487	-0.192	30	20	HBED	
COCc1nc2n(n1)C[C@H](NC(=O)C(=O)N1CCN(c3ncccc3C#N)CC1)CC2	576431183	KSDFLTDGQFRZAQ-OAHLLOKOSA-N	424.465	-0.529	30	20	HBED	
C[C@H]1CN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CCN1S(C)(=O)=O	577431402	XQDNHZZXLIDMNX-LBPRGKRZSA-N	400.482	-0.671	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@H](CC)N=c2nn[nH]n2-c2ccccc2)CC1	733150146	CKEAXUVGRUGFGI-SFHVURJKSA-N	424.509	-0.442	30	20	HBED	
C[C@H](CC(=O)NCCCN1C(=O)CNC1=O)/N=C1/NS(=O)(=O)c2ccccc21	742651279	ZVMMEFKSUFQZCP-LLVKDONJSA-N	407.452	-0.438	30	20	HBED	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N[C@@H](COC)C(N)=O)nnc12	760078492	RNELHXNJHPIZMX-LBPRGKRZSA-N	416.463	-0.061	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCOCCS(C)(=O)=O	765645733	KZAKWXPZHWHWGP-LBPRGKRZSA-N	403.482	-0.598	30	20	HBED	
COCCCNC(=O)[C@@H](C#N)C(=O)CCC(=O)N1CCN(c2ncccn2)CC1	766242665	MFVNKZNLWZLDOE-HNNXBMFYSA-N	402.455	-0.233	30	20	HBED	
C[C@H](NC(=O)COC(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1)C(=O)N(C)C	767678150	VZFWBRVZOOBPQN-NWDGAFQWSA-N	410.452	-0.639	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc2c(c1)NC(=O)CO2	771889832	KXFDYTHSAJPZEN-UHFFFAOYSA-N	407.408	-0.883	30	20	HBED	
CC(C)OCCCNC(=O)[C@@H](C#N)C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	916873212	UAXHGALINGKJEY-LBPRGKRZSA-N	404.427	-0.926	30	20	HBED	
CNC(=O)CN1CCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CC1	920305104	HKYRQURWYOXJIR-UHFFFAOYSA-N	407.496	-0.605	30	20	HBED	
C#CCNC(=O)CC(=O)NC1CCN(CCNC(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)CC1	1055605352	IVORERGHFUQQAI-SUFIHLRJSA-N	402.495	-0.754	30	20	HBED	
N#C[C@@H]1CN(c2nnc(-c3cnccn3)n2CCN2CCCS2(=O)=O)CCO1	1521130497	XJJYXXZADMYAKB-CYBMUJFWSA-N	404.456	-0.501	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(Cc2nc[nH]n2)CC1	1628536103	KNGWPTBYKYTIFY-ZDUSSCGKSA-N	403.468	-0.312	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@]3(C2)CN(C(=O)c2nccnc2C(N)=O)CCO3)c1	1780335189	PRTATLULLSKXPM-IBGZPJMESA-N	409.406	-0.467	30	20	HBED	
C=CCC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CN1CCS(=O)(=O)CC1)C2	1782194036	JKSPMZSSJLZDTM-VQIMIIECSA-N	413.540	-0.193	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)N3CCN(C)CC3)C[C@@H]21	1784485101	ICTPCQQHTVSRIB-DEPCRRQNSA-N	420.554	-0.360	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(O)CCN(C(=O)OC(C)(C)C)CC1	1793669167	XNOZYMPIAAGTSV-SCAQPMJSSA-N	421.494	-0.029	30	20	HBED	
O=C(C#Cc1ccccc1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](O)N1CCOCC1)C2	1795276378	XZSMBTJJHOYVDX-KOUHRCEDSA-N	413.474	-0.722	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnncc1C(=O)O	1798096701	NIEULLDNHQFMBG-NFFDBFGFSA-N	404.423	-0.031	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)CCc4nc(N)n[nH]4)C3)C2)C1	1829669217	SDZYBNUSEJAHMC-IBGZPJMESA-N	404.471	-0.258	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)CCCNC)C2)C1	1829765193	LOOOVYZCNXVLMC-PXDRNWIDSA-N	408.499	-0.699	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CNC(=O)N(C)C)CCO2)C1	1830038502	JPRCONNSSSBMAX-HNAYVOBHSA-N	412.487	-0.695	30	20	HBED	
Cc1noc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)c4cc(C#N)c[nH]4)C3)C2)n1	1836072376	JWIHOATWPCELOJ-IBGZPJMESA-N	414.422	-0.110	30	20	HBED	
Cn1ccc(=O)cc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1838531601	UGLFMDXSUHCWHH-FQEVSTJZSA-N	400.435	-0.241	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)NC(C)=O)CCO2	1839873817	JNTPBFKRWNWACQ-UZLBHIALSA-N	411.499	-0.050	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)/C=C/OCC)CCO2	1840307379	LMGIKZAKMXMNTK-ZWDKXPLBSA-N	407.467	-0.149	30	20	HBED	
O=C1CN(CC(=O)N2CC3(CCCN3C(=O)C#CC3(O)CCCCC3)C2)C(=O)N1	1844281906	GKHKYGBNWDYRLD-UHFFFAOYSA-N	402.451	-0.560	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CCCC34CN(C(=O)CN3CC(=O)NC3=O)C4)c2c1	1845581238	PHLHHRXFAQAVGO-UHFFFAOYSA-N	421.417	-0.197	30	20	HBED	
COc1ccc(C#N)cc1CN1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	440497121	UQFCLKZPVHDAPO-QGZVFWFLSA-N	406.508	-0.012	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)Nc1ccc(-n2cncn2)nc1	465404232	LZDWWQFUUWDGQT-CYBMUJFWSA-N	418.421	0.000	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)N[C@H]3CCCN(S(C)(=O)=O)C3)CC2)c1C#N	472101574	HKDCLCDLHPBJTK-AWEZNQCLSA-N	409.516	-0.144	30	20	HBED	
CNS(=O)(=O)C[C@H]1CCCN1C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	488863544	YAWMZLGHVDLKTN-CQSZACIVSA-N	414.509	-0.281	30	20	HBED	
CCS(=O)(=O)N(C)CCCNC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	571091735	CFQRNOTVRBTZLI-UHFFFAOYSA-N	402.498	-0.376	30	20	HBED	
COCCCn1nccc1C=c1sc(=C(C#N)C(=O)N2CCCC2)n(C)c1=O	577739498	PYMQFADCMCZLCA-UHFFFAOYSA-N	401.492	-0.195	30	20	HBED	
CNS(=O)(=O)C[C@@H]1CCCN1C(=O)CNS(=O)(=O)c1ccc(C#N)cc1	581638561	YQDIWEOAIFSDRS-ZDUSSCGKSA-N	400.482	-0.623	30	20	HBED	
C=CCNC(=O)CNC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1	679821138	HMIRODZQNCZKLX-JSGCOSHPSA-N	401.872	-0.118	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)NCC2CCN(S(C)(=O)=O)CC2)c1	748782512	GXRPQSPUZKPGEM-UHFFFAOYSA-N	413.521	-0.001	30	20	HBED	
C[C@@H](CC(=O)N1CC(OCC(=O)N(C)C)C1)/N=C1/NS(=O)(=O)c2ccccc21	752740716	RTNKBSZFCLLBLC-LBPRGKRZSA-N	408.480	-0.181	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1	759253194	GMJNKCOVTBBAEB-UHFFFAOYSA-N	402.476	-0.026	30	20	HBED	
NS(=O)(=O)c1ccc(O)c(NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)c1	771485936	SFWVRHCYTAZNTJ-UHFFFAOYSA-N	410.433	-0.283	30	20	HBED	
C#C[C@H](NCC(=O)N1CCN(C(=O)CN[C@H](C#C)[C@H]2CCCO2)CC1)[C@@H]1CCCO1	775798334	JVJCEZOFRPMVOK-FGYAAKKASA-N	416.522	-0.802	30	20	HBED	
CS(=O)(=O)CCNC(=O)C(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	788393147	WFTOLFPTTYMPSA-UHFFFAOYSA-N	421.435	-0.384	30	20	HBED	
Cn1cc([C@@H]2C[S@@](=O)CCN2C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)cn1	799001497	OBJJNPUBNXZVJZ-PWFNWSNSSA-N	421.504	-0.209	30	20	HBED	
CCS(=O)(=O)CCNC(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	804548248	GYKJWBCGHUXTMZ-OAHLLOKOSA-N	406.464	-0.674	30	20	HBED	
CN(C)S(=O)(=O)n1ccnc1C=NNS(=O)(=O)c1ccccc1[N+](=O)[O-]	814864771	IRXGITNFHTXDQJ-UHFFFAOYSA-N	402.414	-0.242	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)CN1CCN(C)C(=O)C1	1003089682	NKEKGHZYCNUQPF-SUFIHLRJSA-N	404.511	-0.010	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NCc2ccc(CN3CCC(C(N)=O)CC3)cc2)CCO1	1191357200	RNDOSNDXYZZKFK-SFHVURJKSA-N	421.523	-0.057	30	20	HBED	
CNC(=O)[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2Cc2nncn2C)CCO1	1299133872	NHRGKODRGRAPGL-OAHLLOKOSA-N	407.438	-0.055	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)[C@@H](COC)NC(C)=O)CCO2)C1	1778973036	YRTOINWAQCFSOR-GQIGUUNPSA-N	411.499	-0.460	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)c3cc4cccnc4nc3O)C2)C1	1782268100	TZJOJMBWEZLRNM-FQEVSTJZSA-N	410.386	-0.133	30	20	HBED	
CC(C)(C#N)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CN2C(=O)C=CC2=O)C1	1782311646	AGJKTHNNCULVJH-JLTOFOAXSA-N	402.451	-0.025	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc[n+]([O-])cc3)C[C@@H]21	1783531074	AXNHLRXEKYWYTO-MHBWLJGSSA-N	414.462	-0.228	30	20	HBED	
CC(C)[C@@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](O)N3CCOCC3)C[C@@H]21	1784535912	FRGZFVGBEBUYQR-YXISZKLHSA-N	415.556	-0.429	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3ncn(C)n3)[C@H]2C1	1785876533	HUGXNHYVRRPEDY-KKUMJFAQSA-N	405.455	-0.082	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C3(C#N)CCC3)C[C@@H]21	1788776683	GQZPCBZUEZMNKY-NXOAAHMSSA-N	406.483	-0.189	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795597295	CMKXBLCIQXINQM-CHQRJUHXSA-N	417.510	-0.284	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795598851	BZNNZKKDFRRHGJ-JONQDZQNSA-N	422.530	-0.435	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(O)nc(O)c1	1796138256	NMJRDCNCEGRTFK-XOIINTDNSA-N	417.466	-0.022	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCn1ccnn1)C2	1797818605	VIIPEBCXPLRVHM-QSWVJWPDSA-N	420.470	-0.213	30	20	HBED	
Nc1n[nH]c(CCC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C/N=C/c2ccco2)n1	1797837700	HIIXSSRZDJFYGL-ZWOSCFJOSA-N	415.454	-0.379	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CCCS1(=O)=O	1800390040	SVKOPLGVBSVNPN-RBZJEDDUSA-N	400.497	-0.256	30	20	HBED	
CC(C)(C)OC(=O)N1CC(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)C1	1800778407	UEJGRIFFLWVDDR-XOIINTDNSA-N	421.450	-0.469	30	20	HBED	
COc1ccc(COCC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)cc1	1800781076	GZZGCHGSDGLDIG-VPTLXERWSA-N	416.430	-0.111	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)C3=COCCC3)C2)C1	1829773548	MNTPVXQVFAIPIS-RMUOZIPVSA-N	419.478	-0.005	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3nc(C)no3)C2)C1	1831424332	HXEJDUATKKLVPQ-KUHUBIRLSA-N	408.455	-0.032	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3cc([N+](=O)[O-])cn3)CCO2)C1	1832803953	OBEFICPGQCOHNG-LRDDRELGSA-N	413.456	-0.434	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)c3ncc[nH]3)CCO2)C1	1833715076	NTSVBSMUGIJGAN-IBGZPJMESA-N	404.471	-0.238	30	20	HBED	
N#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc3n(n1)CCNC3=O)CCO2	1834559274	DZMMTFORMOVEIC-LJQANCHMSA-N	416.438	-1.000	30	20	HBED	
CC1(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)C(C)(C)NCCC#N)CCO3)COC1	1835668144	UQPJVJMSGKIXNQ-FQEVSTJZSA-N	408.499	-0.239	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3cnnn3)CCO2)C1	1836150761	XAJJPJUNUJTPKV-HNNXBMFYSA-N	400.386	-0.659	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc3[nH]ccc3n1)CCO2	1836908960	OCXFWXJHDAAWKL-HXUWFJFHSA-N	412.402	-0.279	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(COCCN(C(=O)c3ncon3)C2)C1	1837443896	MTNDYNISYHPMST-HGMDMCOWSA-N	406.443	-0.389	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)NC=O)C2)C1	1839175430	IYTVTDHOSHONSI-HNAYVOBHSA-N	411.455	-0.913	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCNC3=N)C2)C1)C(F)(F)F	1839892534	RTEVSGAZSJZCKJ-INIZCTEOSA-N	419.404	-0.599	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)COc3cccnc3)C2)C1	1840041200	XUZQINSFMLOVIX-LJQANCHMSA-N	403.391	-0.995	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](O)NC(=O)OCC)C2)C1	1840168294	GAVYRRVMJQMEGC-QFBILLFUSA-N	411.455	-0.689	30	20	HBED	
COCCc1cc(NC(=O)C(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)n(C)n1	491584473	UJTRMZKPXHMLNM-CYBMUJFWSA-N	412.454	-0.054	30	20	HBED	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(CC(=O)NCCOC)CC2)c1	496061920	VLEDTYFJTZZETQ-UHFFFAOYSA-N	424.523	-0.329	30	20	HBED	
CCc1nn(C)c(OC)c1CNC(=O)C(=O)N(C)CCCc1[nH]nc(N)c1C#N	564383430	XDOCGBBZRUGQQQ-UHFFFAOYSA-N	402.459	-0.125	30	20	HBED	
Cn1cnc2c1c(=O)n(CCCOC(=O)CNC(=O)c1ccc(C#N)cc1)c(=O)n2C	727009960	HANGBNHECYTNJP-UHFFFAOYSA-N	424.417	-0.331	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(CC3CCOCC3)CC2)c1=O	736282795	ZHGQHHXXNFDKFF-UHFFFAOYSA-N	405.499	-0.455	30	20	HBED	
CC(C)OCCCNC(=O)[C@H](C#N)C(=O)CCc1nc2c(O)nc(=O)n(C)c2[nH]1	747802149	JRHCJZGGMDHMTJ-LLVKDONJSA-N	404.427	-0.065	30	20	HBED	
N#CCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCC[C@H]2C(N)=O)cc1	749727015	UNZSJIIKQIBJPB-HNNXBMFYSA-N	422.463	-0.098	30	20	HBED	
C=Cn1cc(C=c2sc(=C(C#N)C(=O)N[C@@H](C)COC)n(CCOC)c2=O)cn1	772280636	YVTVVVIMYWQWKN-ZDUSSCGKSA-N	417.491	-0.493	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1	801151151	KXHSCQWGKXTMGS-UHFFFAOYSA-N	422.463	-0.104	30	20	HBED	
COCCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C#N)cc1	1317911611	NHBTXDKXEZOJSV-CQSZACIVSA-N	415.493	-0.501	30	20	HBED	
C#CCNC(=O)C1CCN(CC2(CN3CCC(C(=O)NCC#C)CC3)COC2)CC1	1322744969	JJFSUVXDJBANGJ-UHFFFAOYSA-N	414.550	-0.074	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@H](CO)Cc1cnn(C)c1	1556572249	MUAHXUIKKMWRBG-CZUORRHYSA-N	405.480	-0.074	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@H](CO)Cc1cnn(C)c1	1556572250	MUAHXUIKKMWRBG-XJKSGUPXSA-N	405.480	-0.074	30	20	HBED	
O=C1CC[C@H](C(=O)N2CCO[C@]3(CCN(C(=O)/C=N/O[C@@H]4CCCCO4)C3)C2)CN1	1779098601	KIYOFXWIAZESIP-ZPLFSTPHSA-N	422.482	-0.129	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CC[C@]2(C1)CN(C(=O)Cn1ccnn1)CCO2	1779105762	URXFDADAYQJNSF-HUWVGRHQSA-N	406.443	-0.363	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CSc1nc[nH]n1)C2	1782017149	AGGHABLHGPENHK-SJKOYZFVSA-N	407.452	-0.501	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@]3(CCN(C(=O)CN(CCO)CCO)C3)C2)c1	1783260183	KYFFIOSNSFFSBC-NRFANRHFSA-N	416.478	-0.712	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1ccc3c(c1)NC(=O)CO3)CCO2	1783563852	CNWXAYWDLJUZHT-FQEVSTJZSA-N	413.386	-0.451	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)NC(=O)CC)[C@H]2C1	1784364369	NRCOQRFFHMNZOC-GVVOSDJISA-N	420.510	-0.261	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(O)cc([N+](=O)[O-])c3)C[C@@H]21	1791078313	UTHINSBEARFCIF-UVBJJODRSA-N	417.374	-0.018	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnncc1C(=O)O)C2	1793343969	FZNAYLCMYOWULE-JFILPPLUSA-N	402.407	-0.584	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@H]1CCCCO1	1797815120	IZESGCBRKKVNFU-KXIKMQCSSA-N	422.482	-0.204	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1ccncc1=O	1800199697	HNJKACBIZXURDW-CCWDJLKJSA-N	418.450	-0.658	30	20	HBED	
CS(=O)(=O)Cc1ccc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)C#CC(=O)O)cn1	1801989028	WQOQOWPCTNKCIR-MUJYYYPQSA-N	419.459	-0.034	30	20	HBED	
N#CCCC(=O)NC[C@H]1CCN(C(=O)CN(CCO)CCO)[C@H]1c1cccnc1	1806871471	KHNUPNUSZIZZTN-XLIONFOSSA-N	403.483	-0.322	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812880668	LAZYETWTCVZANM-XOKHGSTOSA-N	418.406	-0.760	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@H]1CCc2nc(NC(=O)CN(CCO)CCO)sc2C1	1825323592	XLHVWEYYSIWHED-KGLIPLIRSA-N	424.523	-0.620	30	20	HBED	
CC(C)(O)CC(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1835265160	JVQFRLNVVQLFHF-HXUWFJFHSA-N	410.515	-0.114	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)CN4CCCC4=O)C3)C2)c1	1838735173	YJRTZGIAODHMMN-FQEVSTJZSA-N	415.450	-0.421	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(=O)nc4sccn34)C2)C1	1839808785	ASZBHLSMNVBRTH-GOSISDBHSA-N	402.432	-0.541	30	20	HBED	
N#Cc1ccc(CC(=O)N2CC3(CCCN3C(=O)CN(CCO)CCO)C2)cc1	1846032674	VFBBYKOGMFYKLL-UHFFFAOYSA-N	400.479	-0.409	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)N1CCCN(S(=O)(=O)N(C)C[C@H](C)C#N)CC1	409579044	VBKBOYQHGIAYCK-HUUCEWRRSA-N	420.561	-0.333	30	20	HBED	
COc1ccc(C(=O)N2CCN(S(=O)(=O)N3CCO[C@H](C#N)C3)CC2)c(OC)c1	409588535	ZOKFKHBRHWOEHX-OAHLLOKOSA-N	424.479	-0.069	30	20	HBED	
Cc1nnnn1-c1cccc(NC(=O)C(=O)N(CCC#N)CCN2CCOCC2)c1	446525921	CULYSFPHYHNTOY-UHFFFAOYSA-N	412.454	-0.016	30	20	HBED	
COC(=O)[C@H]1CS(=O)(=O)CCN1C(=O)c1ccc(-n2ncc(C#N)c2N)cc1	460496370	YQUIYVSIPPFFLT-CQSZACIVSA-N	403.420	-0.262	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCc2ccc(OC)cc2OC)CC1	479455955	MBHXHSWUTISDBH-UHFFFAOYSA-N	418.494	-0.191	30	20	HBED	
C[C@H](CC#N)N(C)S(=O)(=O)N1CCN(c2ccc(S(N)(=O)=O)cc2)CC1	509934475	KZVMJBUUKKYWNX-CYBMUJFWSA-N	401.514	-0.065	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccnc(N3CCCC3)c2)CC1	550697097	DKEIGLDZMKVPDO-UHFFFAOYSA-N	414.510	-0.256	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NC)sc(=Cc2ccnn2CCCOC)c1=O	559152640	NKWONPJHHLAOEK-UHFFFAOYSA-N	419.507	-0.572	30	20	HBED	
C[C@H](O)CN(C(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O)[C@@H](C)CO	581033330	CTFQTBQNJDTDPY-ZQIUZPCESA-N	402.451	-0.634	30	20	HBED	
CC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)NCC(=O)NCC#N)cc1	588077251	NJJHNLVZTHLHQW-HOCLYGCPSA-N	422.507	-0.136	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)[C@@H](CCC(N)=O)N1C(=O)c2ccccc2C1=O	783616934	SXZNTHXDNFUVES-CQSZACIVSA-N	407.448	-0.366	30	20	HBED	
C#CCN(C(=O)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)nc1)C1CC1	784918803	XWTBARMUDAYASO-UHFFFAOYSA-N	405.480	-0.274	30	20	HBED	
CC(C)(C)NS(=O)(=O)CCNC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	914765096	XENYEGPAQRGECN-UHFFFAOYSA-N	416.525	-0.051	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NC[C@H]2COCCO2)c1	918454814	DESAUAONNQPLDL-IKBYJFNHSA-N	424.479	-0.031	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H]2CCCCS2(=O)=O)CCO1	1555993191	KKYCBSBVDULWDV-RDBSUJKOSA-N	408.484	-0.075	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782015564	RWLDPUFLUGVHHS-ZNZDAUKMSA-N	410.423	-0.796	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN)[C@H]2C1	1786798991	GEUNEWXYVIINLD-VGWMRTNUSA-N	408.499	-0.159	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)[C@@H](O)N4CCOCC4)[C@H]3C2)c1	1788651939	QRYRRXHNRWLLME-MZRZTIOWSA-N	417.466	-0.870	30	20	HBED	
C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1792762465	WDZDKJMMMQQRHS-JFILPPLUSA-N	409.439	-0.423	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(C#N)CC1	1795411841	YXBJSHBSBIIKQY-CRWXNKLISA-N	408.455	-0.277	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1C(=O)C=CC1=O)C2	1799396026	NSTZPUCCZZAYHY-FLTUCWPJSA-N	406.439	-0.698	30	20	HBED	
C[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](O)NC(=O)OC(C)(C)C)C2	1800988024	KSZKILZMWDTQQF-HNRZYHPDSA-N	403.501	-0.263	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](CCC)NC(C)=O	1802033498	PRYUDIGBOGQTBK-UGWWGFDHSA-N	420.510	-0.261	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCCC2(CCN(C(=O)CN3C(=O)CNC3=O)CC2)C1	1806001723	QNYREVOSPOOQKU-HNNXBMFYSA-N	404.467	-0.192	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)Cn4cc([N+](=O)[O-])cn4)CCO3)C2)CC1	1832796477	XIOTVYQQOOGFIF-GOSISDBHSA-N	418.410	-0.449	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCc3nc(O)nc(O)c3C1)CCO2	1833028892	WTPJCMGTUDQKAE-ZUOKHONESA-N	416.434	-0.918	30	20	HBED	
O=C1C[C@@H](C(=O)N2CCOC[C@]3(CN(C(=O)C#Cc4ccccc4)CCO3)C2)CN1	1835101678	DFDDSGGVJVFENH-GCJKJVERSA-N	411.458	-0.369	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CN1CCN(C)CC1)CCO2	1836677307	YFQYMDREFRRJFG-QFIPXVFZSA-N	420.554	-0.116	30	20	HBED	
CC(=O)O[C@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)C(C)C	1837223862	DOSMCCSSNIRSRM-PKOBYXMFSA-N	410.423	-0.882	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)no3)C2)C1	1837443748	IMDLLKRRIHFVFW-ATASCALFSA-N	421.454	-0.078	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(=O)ccn3C)CCO2)C1	1838529052	IWLIKYBFWPCMLI-KKSFZXQISA-N	417.462	-0.506	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCOC3)C2)C1	1839176098	WBVHFYUSLURZHE-JXFKEZNVSA-N	410.467	-0.011	30	20	HBED	
COc1cc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)ccn1	1840042314	NIEXNPXIHAZDHB-LJQANCHMSA-N	403.391	-0.752	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)c1ccccn1	1840044000	HHEVGYUXYUBYFI-QRWLVFNGSA-N	401.419	-0.271	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)NCCN2CCOCC2)CC1	26182637	MYRAFVHVKVWNTJ-UHFFFAOYSA-N	407.496	-0.094	30	20	HBED	
CNC(=O)[C@@H]1CCCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	55015515	BAMWGMWILMDQND-INIZCTEOSA-N	419.507	-0.398	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)C1=O	410122098	VHNOHHBNNJNZFI-INIZCTEOSA-N	420.491	-0.334	30	20	HBED	
Cn1c(=O)c2cc(NC(=O)C(=O)NCCOc3ccc(C#N)cc3)cnc2n(C)c1=O	442246982	VMONVPMYDKLWJK-UHFFFAOYSA-N	422.401	-0.362	30	20	HBED	
CN(CC(=O)N[C@H](CC(N)=O)C1CCOCC1)S(=O)(=O)c1ccc(C#N)cc1	466632381	ILZHRAYWMIGVAM-MRXNPFEDSA-N	408.480	-0.034	30	20	HBED	
C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](OC)[C@H](OC)C1	508498824	VHLWKDURDQIVIM-HZSPNIEDSA-N	401.489	-0.353	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)c(OC)c1	539645186	KJQUYVOJKXRIML-UHFFFAOYSA-N	424.479	-0.163	30	20	HBED	
CC(C)(C)n1cc(C#N)c(NC(=O)C(=O)N2CC(S(=O)(=O)NC3CCCC3)C2)n1	548461508	FPPWTQQWHIVTAH-UHFFFAOYSA-N	422.511	0.521	30	20	HBED	
N#Cc1ncn(CCNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)n1	568613270	SXSJVTKCVVIEPD-OCCSQVGLSA-N	408.415	-0.771	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@H]2C[C@@H](C)N(c3cnn(C)c3)C2=O)C1=O	685173413	PJEIEMZAHUNPIH-SNPRPXQTSA-N	402.455	-0.725	30	20	HBED	
C[C@H](CC(=O)NCC1(C(N)=O)CCOCC1)/N=C1/NS(=O)(=O)c2ccccc21	742534166	GIYFZEZYEWLWEG-GFCCVEGCSA-N	408.480	-0.098	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)CC1	747382522	VIBKAKKXBMQFGC-UHFFFAOYSA-N	401.858	-0.113	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)cc1	749849191	XLZUMUNUGQNENZ-INIZCTEOSA-N	411.505	-0.238	30	20	HBED	
N#CCCCS(=O)(=O)NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	776123057	KLGWXSURUYZPTB-UHFFFAOYSA-N	414.465	-0.830	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N[C@@H](C)COC)sc(=Cc2ccnn2C(C)C)c1=O	794645844	RDKXIHYVRAFHQX-AWEZNQCLSA-N	413.503	-0.025	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)NCCC(=O)N1CCN(c2ccccn2)CC1)[C@H]1CCCO1	804082150	UXFKSPXPWADEKN-IAGOWNOFSA-N	413.478	-0.467	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC[C@H]1C[C@]1(C)NC(=O)NC1=O)c1cc[nH]n1	804555894	VKKSCARCITWMBD-VOJFVSQTSA-N	420.426	-0.327	30	20	HBED	
CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	1672352843	KIBYFAZASOUYGH-ARFHVFGLSA-N	406.464	-0.230	30	20	HBED	
CNC(=O)[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@]2(O)CCOC2)CCO1	1696963713	TYRQIUZVCXHIJL-JXFKEZNVSA-N	412.450	-0.081	30	20	HBED	
CS(=O)(=O)NCCn1c(-c2cnccn2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1770360602	KWZUUPJNBHNSPN-CQSZACIVSA-N	417.499	-0.539	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)CN3CCN(C(C)=O)CC3)C2)C1	1778352410	PTJIUEFRJUKSPM-UTKZUKDTSA-N	420.510	-0.981	30	20	HBED	
O=C1CC[C@H](C(=O)N2CCO[C@@]3(CCN(C(=O)/C=N/N4CCCCC4)C3)C2)CN1	1779014500	VMBFKEANQQDQOL-KSWTUVBBSA-N	405.499	-0.186	30	20	HBED	
C[C@H](C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1)N1CCN(C)CC1	1782013758	GWPRHDSFBZMIAV-CBGDNZLLSA-N	420.510	-0.776	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3cncn3)C[C@@H]21	1788658739	WNIHZJNAGRSSPC-VSJWKFEPSA-N	420.470	-0.213	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCS(C)(=O)=O)[C@H]2C1	1791768069	FMGNNBPMPAGHBZ-UGUYLWEFSA-N	402.513	-0.008	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C(C)=O)[nH]n1	1794556549	OFJYAVCTMJUYMA-PXAQZEHQSA-N	415.450	-0.326	30	20	HBED	
NC(=O)[C@H](N)CCC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)/C=N/O[C@H]1CCCCO1)C2	1796083414	WYGVYGXISHTYHG-PDPLMIRMSA-N	409.487	-0.254	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@H]1CCCCO1)n1cncn1	1797818553	RTGVPCGHWROPNW-AFKIKOLHSA-N	420.470	-0.042	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1COCCN1C(=O)OC(C)(C)C)C2	1800451443	ZTERXKLCZLLTNG-JYYAWHABSA-N	407.467	-0.155	30	20	HBED	
COc1ncccc1CCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800773534	OENRPBVGQGHFHW-CCWDJLKJSA-N	401.419	-0.300	30	20	HBED	
C[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1cccc([N+](=O)[O-])c1=O)C2	1800987128	IKWSXQNAVCHUIQ-OHTBPHCPSA-N	410.452	-0.336	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2)n1cnnn1	1801434752	HZVJSYNCRBBSBS-XQLPTFJDSA-N	404.475	-0.894	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCCC2(CCN(C(=O)[C@@H](O)N3CCOCC3)CC2)C1	1806003527	UANYVWCMNHVGFT-YLJYHZDGSA-N	407.511	-0.094	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H](CNC(=O)COCCO)[C@@H]1c1cccnc1	1808591548	VCTUSNVZLDOMAF-CGYSWORWSA-N	416.478	-0.045	30	20	HBED	
Nc1n[nH]c(CCC(=O)N2CCOC[C@]3(CN(C(=O)C#CC4CC4)CCO3)C2)n1	1831216334	LIAOAKCIQRDAEN-LJQANCHMSA-N	402.455	-0.811	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)N3C[C@H]4C[C@H]4C3)C2)C1	1831395970	DUBUMBXEKMPXTJ-DIGZUXTDSA-N	419.522	-0.179	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CNC(=O)O3)C2)C1	1831482497	HIYQPLFSEVHZEY-OGHNNQOOSA-N	401.485	-0.494	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnsn3)C2)C1	1835673148	XPNPAXIBVIMVMV-SFHVURJKSA-N	422.511	-0.110	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3ccn(C)n3)C2)C1	1837396750	JKFGQOUJHIVMSV-DYESRHJHSA-N	420.510	-0.008	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc4n[nH]cc4c3)C2)C1	1840041964	RYGVNNYZTJUQTK-HXUWFJFHSA-N	412.402	-0.279	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)CS(C)(=O)=O)C2)C1	1840166652	VRPANFURUCAWSW-QFBILLFUSA-N	414.524	-0.073	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@@]2(C1)CN(C(=O)CNC(=O)C(F)(F)F)CCO2	1840202003	UBFPCYOOVWKQEK-QGZVFWFLSA-N	417.384	-0.465	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)[C@@H]3SC(=N)NC3=O)C2)C1	1840841889	ARZYJDULPATLKH-ZUEVXXBESA-N	422.507	-0.341	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)/C=C/c1ccc(O)c(O)c1O)CCO2	1840881444	UHLCKXQPWSVQLY-XXIDSNJLSA-N	402.403	-0.094	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	437989555	UCYCYORLDLGFLE-SJORKVTESA-N	415.560	-0.213	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN3C(=O)C(=O)NC[C@H]3C2)cc1C(F)(F)F	476422323	GOCNGRXCOJXPLC-JTQLQIEISA-N	402.354	-0.092	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1	503454147	KWXVZQFUAANVAQ-AWEZNQCLSA-N	412.493	-0.239	30	20	HBED	
CNS(=O)(=O)[C@H]1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)C1	532752760	YZHOCAZYIHJJHL-AWEZNQCLSA-N	400.482	-0.671	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCN(C(=O)NCCn3cnc(C#N)n3)CC2)cc1	584547698	NNCUTXHYLPVVMF-UHFFFAOYSA-N	419.467	-0.126	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)CC1	729281462	BRSYCXOUWROAEP-KKSFZXQISA-N	417.510	-0.229	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)CC1	733148954	QUTUHKJWIOMNLU-SFHVURJKSA-N	410.478	-0.610	30	20	HBED	
NC(=O)CN(CC(N)=O)C(=O)CCCCC/N=C1/NS(=O)(=O)c2ccccc21	733257773	YIKYAWXHBSYNFS-UHFFFAOYSA-N	409.468	-0.915	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)NCCS(=O)(=O)N1CCOCC1	756930313	NTLMLCYNKPYRPX-AWEZNQCLSA-N	423.499	-0.770	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2n[nH]cc2I)CC1	1325902729	GFGKBUCILQYOGV-UHFFFAOYSA-N	401.208	-0.479	30	20	HBED	
CNC(=S)NCCC(=O)N1CCO[C@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779018557	ADUQGJXPMAFQDQ-MEGCXXLRSA-N	424.571	-0.228	30	20	HBED	
Cn1nncc1C(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1779099654	KCNAINZPQGPEOY-XNHYIXHQSA-N	406.443	-0.212	30	20	HBED	
N#Cc1ccc(C(=O)N2CC[C@]3(CN(C(=O)CN4CC(=O)NC4=O)CCO3)C2)cc1	1780693944	ZUFOPJCKYKVIKS-FQEVSTJZSA-N	411.418	-0.446	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3nccnc3C(N)=O)C[C@@H]21	1784484313	AMEIVTHDQRFXFV-QPSCCSFWSA-N	415.450	-0.793	30	20	HBED	
C=CCOCCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCNC3=N)C[C@@H]21	1784491839	ZTQRRQBNAAZSCO-ULQDDVLXSA-N	407.515	-0.211	30	20	HBED	
O=C1CC(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC4(O)CCCCC4)C[C@@H]32)=NN1	1788554626	KNZREAIQGYFIHR-ZOBUZTSGSA-N	416.478	-0.459	30	20	HBED	
COC(=O)NCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2	1801203528	PVLQDGBMBZASII-JLVBRIDZSA-N	407.467	-0.369	30	20	HBED	
O=C(O)C#CC(=O)N1CCC2(CCCN(C(=O)c3cc4n(n3)CCNC4=O)C2)CC1	1808822264	HUUFLHSNPADYNS-UHFFFAOYSA-N	413.434	-0.441	30	20	HBED	
O=C(O)C#CC(=O)N1CCC2(CCCN(C(=O)CNCP(=O)(O)O)C2)CC1	1809662139	CATUIFPKEHLRNW-UHFFFAOYSA-N	401.356	-0.970	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCCC[C@@H]1c1cc(NC(=O)CN(CCO)CCO)n[nH]1	1822022654	HYNXIQFERYLKDH-DOTOQJQBSA-N	421.498	-0.273	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)n3ccnc3)C2)C1	1831387250	FXHPCHKHIJKKSL-MBOZVWFJSA-N	404.467	-0.061	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3noc(C)n3)C2)C1	1831419818	RBMZZKHDRJFITI-LIRRHRJNSA-N	408.455	-0.032	30	20	HBED	
CN[C@@H](CC(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1)C(=O)O	1835765844	FJLAZGDGMVDVDD-LIRRHRJNSA-N	408.455	-0.801	30	20	HBED	
Cc1cc(CC(=O)NC2CCN(C3CCN(C(=O)C#CC(=O)O)CC3)CC2)n[nH]1	1835788515	KYCOCUCVEMAZDL-UHFFFAOYSA-N	401.467	-0.080	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)[C@@H]3C[C@H](O)CN3)CC2)CC1	1836358913	ICHCGWFSIUTVIO-SNRMKQJTSA-N	406.527	-0.681	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(O)no1)CCO2	1838105810	MODGUXWMZIGLQU-YBCYLVPRSA-N	421.454	-0.078	30	20	HBED	
COc1nc(C)ccc1C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1838177567	ARBMEKFFXFVAJW-FQEVSTJZSA-N	417.418	-0.443	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(CO)on3)CCO2)C1	1838799167	PGSCEYNVDYVVCH-KUHUBIRLSA-N	407.423	-0.725	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCC(=O)N1C)CCO2	1839212491	FCOFHLWSSJGPFA-TWOQFEAHSA-N	407.467	-0.898	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)/C=C/C(=O)NCc3ccccc3)C2)C1	1839805837	SDODCBOPUPRGST-UVIRAJKCSA-N	411.458	-0.051	30	20	HBED	
CS(=O)(=O)Cc1ccc(C(=O)N2CC3(CCCN3C(=O)C#CC(=O)O)C2)cn1	1846195494	WRQSCDNTPDOATN-UHFFFAOYSA-N	405.432	-0.469	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NC[C@@H]2CCCN(c3nccn4cnnc34)C2)CCO1	409484664	GSFTUQJUSZBRLE-KBPBESRZSA-N	406.472	-0.601	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)C(=O)Nc1ccn(Cc2ccncc2)n1	446521645	HSTPNMDHGFLZOB-UHFFFAOYSA-N	411.466	0.339	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC[C@@]2(C1)NC(=O)NC2=O	447748100	VYWJNNWDQFGIDW-GTNSWQLSSA-N	405.436	-0.574	30	20	HBED	
CCOc1ccc(C#N)cc1NC(=O)C(=O)N1CCN(CC(=O)NCCOC)CC1	491019234	NYGYZPBNSMLRLX-UHFFFAOYSA-N	417.466	-0.198	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)NCCCN(C)S(=O)(=O)N(C)[C@H](C)CC#N	509173282	FGMGHGUROZUTMK-UONOGXRCSA-N	408.550	-0.145	30	20	HBED	
CNC(=O)[C@H]1CN(c2cc(C)nc(N3CCO[C@@H](C(=O)NC)C3)c2C#N)CCO1	589114265	LHIFYJDJQQWEMC-HZPDHXFCSA-N	402.455	-0.836	30	20	HBED	
CCn1cc(-n2c(=C(C#N)C(=O)NC(C)C)sc(=Cc3cnn(C)c3)c2=O)cn1	726180446	KUFWBTLEVUFWAI-UHFFFAOYSA-N	411.491	-0.123	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CN2C(=O)Cn3c(cc4ccccc43)C2=O)CC1	728531521	GLTLKCKVNQFARP-UHFFFAOYSA-N	421.457	-0.483	30	20	HBED	
C#CCNC(=O)CN1CCN([C@H](C)C(=O)N(CCC)[C@H]2CCS(=O)(=O)C2)CC1	728570554	DXWQACDLAVIOMH-SJORKVTESA-N	412.556	-0.832	30	20	HBED	
COCCCS(=O)(=O)NCC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C#N	771007224	URNDLFZOXKPSDR-CYBMUJFWSA-N	404.489	-0.086	30	20	HBED	
CS(=O)(=O)N1CCN(CC(=O)NS(=O)(=O)c2cccc(F)c2C#N)CC1	781597519	LCALGWYKOGDPCP-UHFFFAOYSA-N	404.445	-0.921	30	20	HBED	
C/N=C(/NCCN1CCOCC1)NC[C@@H](O)COc1ccc2c(c1)CCC(=O)N2	849067711	XVAQHQIJWLGYPY-MRXNPFEDSA-N	405.499	-0.192	30	20	HBED	
CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)NC2CCN(CC#N)CC2)c1	1116006043	ZVCYFHPUMRXTCY-UHFFFAOYSA-N	407.496	-0.229	30	20	HBED	
N#Cc1ccc([C@@H](O)CN2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1	1253441672	GIFMADSFEXIQQW-MSOLQXFVSA-N	406.508	-0.487	30	20	HBED	
CS(=O)(=O)N1CCC[C@@H]1Cn1c(-c2cnccn2)nnc1N1CCO[C@@H](C#N)C1	1750208153	ISBXPSDMIOFITJ-KGLIPLIRSA-N	418.483	-0.112	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)CCN3CCOC3=O)C2)C1	1778153571	OSTLYWFMNVIWOI-HZQHCPKGSA-N	420.466	-0.483	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H]3CC(c4ccccc4)=NN3)C2)C1	1782608681	XPAYFZIFLWNJAX-UWJYYQICSA-N	410.430	-0.330	30	20	HBED	
N#CC1(C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)CN(CCO)CCO)C3)CCC1	1783127645	UKNPGKHPORWVFH-DYESRHJHSA-N	422.526	-0.519	30	20	HBED	
COC(=O)c1ccc(CC(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)cc1	1783567206	IOAHJCGCKRLDGY-OAQYLSRUSA-N	414.414	-0.066	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)C3(C#N)CCC3)C2)C1	1785363277	JYCTYJLKJYPPFR-RDTXWAMCSA-N	412.512	-0.162	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CCNC(=O)C3)C[C@@H]21	1786859669	AHGNLDVMDZWKNS-QAETUUGQSA-N	419.526	-0.226	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CNC(=O)C3)C[C@@H]21	1786860207	OQIMDGZABOXJLQ-FZKCQIBNSA-N	405.499	-0.616	30	20	HBED	
N#Cc1ccccc1OCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](N)CN)C[C@@H]21	1792146451	TTZZTGAQLYBACI-OVWQWFNUSA-N	401.467	-0.797	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)C#N	1792634547	IZCVNGJLIDIYBO-YALNPMBYSA-N	416.482	-0.404	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)ON=C(C)C)C2	1797587819	NWUMUYLQVVMCHM-XYFZXANASA-N	414.459	-0.559	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](O)N1CCOCC1)C2	1799394490	ITNBQKPDSSQJFC-RPUYLAQPSA-N	412.487	-0.973	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1810238894	KNJXVAMDBUWBCB-SIIHOXLZSA-N	415.450	-0.117	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(C)(C)C)C2)C1	1829765068	FQEZEAWHBOXDPQ-NGXITPROSA-N	422.526	-0.311	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCCC3)CCO2)C1	1829870654	NPIQKISLABDGHC-NRFANRHFSA-N	421.542	-0.180	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc[n+]([O-])cc3)C2)C1	1831396101	HURCNPPWITVIMT-OXQOHEQNSA-N	403.435	-0.572	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@@H]1C1CCN(C(=O)C[C@H]2NC(=O)NC2=O)CC1	1831665080	SGRYPFOYZBXMMX-ZIAGYGMSSA-N	404.423	-0.708	30	20	HBED	
N#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CCN3C(=O)C=CC3=O)C2)C1	1835355059	RAMQVOJDSWWSCV-LJQANCHMSA-N	404.423	-0.938	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3cccn3)CCO2)C1	1836172560	ULYUTHKFDJVTMX-HXUWFJFHSA-N	420.466	-0.151	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1837375586	SOTNRWGPRGKUEC-QRWLVFNGSA-N	406.483	-0.436	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CCO[C@@]2(COCCN(C(=O)[C@H]3C[C@@H](O)C3)C2)C1	1837490851	CXRNOFJNUGRCON-SVMVAKDDSA-N	420.506	-0.088	30	20	HBED	
CC[C@@H](NC(N)=O)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838736060	HLUUNAKHAMAAHT-KUHUBIRLSA-N	418.454	-0.597	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc(C#N)cc3)CCO2)C1	1838952905	LXQXVFGKCSPVDD-QRWLVFNGSA-N	400.435	-0.237	30	20	HBED	
COC(=O)NCC(=O)N1CCO[C@@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1840320140	BVGWPXDSYVGZIN-MVHAPSEQSA-N	422.438	-0.489	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3nccnc3C(N)=O)CC2)cc1	462025324	PJYPQBYLCDIFGQ-UHFFFAOYSA-N	400.420	-0.406	30	20	HBED	
CC(C)NC(=O)CN1CCN(C(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	479956082	JKTFWNUVFOCPHN-HNNXBMFYSA-N	421.523	-0.106	30	20	HBED	
C=CCOC[C@@H](NS(=O)(=O)c1ccccc1S(=O)(=O)N(C)C)C(=O)OC	481591606	AXSMIUWZPJNHFV-GFCCVEGCSA-N	406.482	-0.041	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)Nc2ccc(F)c(S(=O)(=O)NC)c2)C1=O	501434167	GBFIFWFZGTZGNH-CYBMUJFWSA-N	412.443	-0.082	30	20	HBED	
CCOc1ccc(NC(=O)CN2CCN(C(=O)NCC(=O)NCC#N)CC2)cc1	511908410	WMVRPWFRZHWUIW-UHFFFAOYSA-N	402.455	-0.009	30	20	HBED	
N#CCNC(=O)CNC(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	511917491	UXJPMXHPSTZHII-UHFFFAOYSA-N	423.480	-0.653	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(=O)N3CCOCC3)CC2)cc1	537377000	LJWNFJLCGZNLLQ-UHFFFAOYSA-N	420.491	-0.066	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H](Cc2ccccc2)CN(C)C)CC1	568084224	HSVLLIYDSJYQQN-LJQANCHMSA-N	415.538	-0.278	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCOC[C@H]2CO)CC1	618318985	RYVLYHOLCZUREN-MRXNPFEDSA-N	408.480	-0.916	30	20	HBED	
C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)CN2C(=O)C(=O)N(C)C2=O)c1	733100123	RJUNTDPANVVQAA-UHFFFAOYSA-N	412.402	-0.720	30	20	HBED	
COC[C@H](C)NC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	769641751	GJNOKASJXNRCMN-NSHDSACASA-N	412.424	-0.760	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCS(=O)(=O)c3ccccc3C2)c1=O	774695997	UNDSYXWLTASSHA-UHFFFAOYSA-N	418.475	-0.209	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(C(=O)NCc3ccc(C#N)cn3)CC2)CC1	780648570	OFVNMVHNFLWEAC-UHFFFAOYSA-N	407.500	-0.727	30	20	HBED	
N#Cc1ccc(NCCNC(=O)C(=O)N[C@@H]2CCN(c3ccccc3C(N)=O)C2)nc1	805185364	FZOHQMVAXPEQCH-OAHLLOKOSA-N	421.461	-0.025	30	20	HBED	
C=CCn1cc(C(=O)N2CCC(CO)(NC(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)CC2)nn1	1080927312	GBTVSBFRMRNBTR-VUBIOHBQSA-N	401.467	-0.029	30	20	HBED	
COCCN(CCC#N)C(=O)CNS(=O)(=O)c1cccc(S(C)(=O)=O)c1	1584832467	IKVQTXWVLRUBAL-UHFFFAOYSA-N	403.482	-0.243	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2cnn3ccncc23)C1	1778685279	PLOZATAVXUEJSM-OXQOHEQNSA-N	411.418	-0.055	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)COc3ccc(O)nn3)CCO2)C1	1778972350	BRIHFIWIGGQTRT-JLTOFOAXSA-N	420.466	-0.036	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@@]2(CN(C(=O)CN3CC(=O)NC3=O)CCO2)C1	1783190101	VFPLMHXMFRMOHK-MRXNPFEDSA-N	400.382	-0.421	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@@]3(CCN(C(=O)CN(CCO)CCO)C3)C2)c1	1783260184	KYFFIOSNSFFSBC-OAQYLSRUSA-N	416.478	-0.712	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3[nH]nnc3C)[C@H]2C1	1787182368	HJNQVDFINKVOGD-VMPYYGSESA-N	402.455	-0.435	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](CC)NC(N)=O)[C@H]2C1	1787407219	DGPPWPZWQAMLLE-QXKUPLGCSA-N	410.515	-0.014	30	20	HBED	
NC(=O)[C@H](N)CCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/N3CCCCC3)[C@H]2C1	1788601854	SODMHFDKXWPTLH-VTAATOQXSA-N	422.530	-0.969	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](O)C(C)(C)C)CCO2	1830617655	QHBZTLVWRMNWRE-XQYOYRGRSA-N	423.510	-0.292	30	20	HBED	
NC(=O)c1ncccc1C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831208945	BTJYEOYHLXMLOQ-NRFANRHFSA-N	412.446	-0.336	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCO[C@@]2(COCCN(C(=O)COCCO)C2)C1	1835101703	HVIAMRSKSWECBF-NRFANRHFSA-N	402.447	-0.497	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccnn3)CCO2)C1	1836210314	BHLNNOQRAFLIQT-QAPCUYQASA-N	408.459	-0.465	30	20	HBED	
C[C@@H](CC(N)=O)C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837440226	FTNFXDXXXIRMHQ-MEBQZGJUSA-N	423.514	-0.574	30	20	HBED	
C=CCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](O)NC(=O)OC(C)(C)C)C2)C1	1840174894	FHWZLUXMVRNEFS-DNVCBOLYSA-N	413.471	-0.138	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)n3cnnn3)CCO2)C1	1840474173	KNHFZKQGSNCEDV-DAYGRLMNSA-N	408.459	-0.718	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCS(C)(=O)=O)CCO2)C1	1840547903	ATZOQADHHXKJBN-YJBOKZPZSA-N	418.512	-0.531	30	20	HBED	
CN1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)/C=N/O[C@H]4CCCCO4)C3)C2)C1	1840570725	CEHJKILIWLYHME-MTPZKLCPSA-N	424.498	-0.467	30	20	HBED	
Cn1cc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cccnc3C#N)CC2)cn1	428407381	ZATGBJIQCGZGIJ-UHFFFAOYSA-N	410.481	-0.182	30	20	HBED	
CN1CCN(CCNC(=O)C(=O)N2CCN(c3ncccc3C#N)CC2)CC1(C)C	496367983	YDBCPFXVRWFJGU-UHFFFAOYSA-N	413.526	-0.256	30	20	HBED	
C[C@H](CC#N)N(C)S(=O)(=O)NCc1ccccc1S(=O)(=O)N(C)CCO	510255759	ICOZZTQNTQMDAM-CYBMUJFWSA-N	404.514	-0.132	30	20	HBED	
Cn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cccc(-n3cccn3)c2)c1=O	532109358	PXJFRLUQSXJAFR-UHFFFAOYSA-N	421.482	-0.006	30	20	HBED	
CN(CCO)S(=O)(=O)c1ccc(C(=O)N(CCC#N)CCN2CCOCC2)cc1	561512364	JGKDMPUCNXEOSJ-UHFFFAOYSA-N	424.523	-0.013	30	20	HBED	
CS(=O)(=O)N[C@H]1CCC[C@@H]1CNC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	568809603	YXFRKDZZSVKELZ-HIFRSBDPSA-N	414.509	-0.329	30	20	HBED	
COc1cccc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(C)c2=O)c1F	619695421	NMPFYDFBLKKDPH-UHFFFAOYSA-N	403.435	-0.044	30	20	HBED	
COC[C@H](C)NC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccccc1C#N	769215687	BTVINPSCESBYSV-NSHDSACASA-N	412.424	-0.760	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC(C(=O)NCCCO)CC2)c1	769334488	HJCNGNUPVBYIRZ-UHFFFAOYSA-N	407.492	-0.051	30	20	HBED	
COCCN(CCC#N)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@]1(O)CCOC1	1301810609	YPUPRUPIAYEMSC-PBHICJAKSA-N	413.500	-0.302	30	20	HBED	
C[S@](=O)C1(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@@H](C#N)C2)CC1	1302508793	TVYQQULKBACLJN-ZCDIYMNCSA-N	413.525	-0.180	30	20	HBED	
CC(C)NS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CC[C@](F)(C#N)C1	1706657506	OUGWODZZLKPDHU-LRDDRELGSA-N	413.479	-0.001	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CC[C@@H](N)C(N)=O)[C@H]2C1	1786885525	YSQJPNOUOSYGRX-JHZZJYKESA-N	400.545	-0.487	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CC[S@@](=O)CC)C2	1792490385	YUROPZNOFMZNIN-ZNWUMQJFSA-N	411.524	-0.407	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](S)C(C)C)C2	1793310103	MMUKOWTVYINIRN-RMEBNNNOSA-N	421.585	-0.142	30	20	HBED	
CN1N=C(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/N2CCCCC2)C3)CCC1=O	1793786193	HBQIKYLKUSSPRV-ZFGVFASFSA-N	418.498	-0.344	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1ccncc1=O)C2	1797744211	XWGWTAFTXAYSKD-IKGGIKOKSA-N	416.482	-0.695	30	20	HBED	
N#CCCC(=O)N1CC[C@H](CNC(=O)CN(CCO)CCO)[C@H]1c1cccnc1	1812713426	KFYRBXBQTGFPCY-YLJYHZDGSA-N	403.483	-0.322	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CCC([C@@H]2CCCCN2C(=O)C#CC(=O)O)CC1	1831671003	KIINJMBLWFSRBV-YOEHRIQHSA-N	409.439	-0.241	30	20	HBED	
CC[C@H](NC(C)=O)C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1833097109	AAEJUZDJRFLMIQ-KRWDZBQOSA-N	406.483	-0.439	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)[C@H]3CCC(=O)N3)CC2)CC1	1834585066	BMUPKQVSPJJYFK-MAUKXSAKSA-N	404.511	-0.125	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2)N1CCN(C)CC1	1835345748	YNRDHCBJAGLCMJ-LAUBAEHRSA-N	419.526	-0.618	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3nccn3)C2)C1	1835681378	XXEMWTKPGGZVEP-LJQANCHMSA-N	419.486	-0.984	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](CC)NC)C2)C1	1839174529	HTSBSLLKCUXCMD-OXJNMPFZSA-N	411.499	-0.050	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1	1839175872	JKNXPHYSLJTAQX-JIYIMXKPSA-N	422.478	-0.155	30	20	HBED	
CN(C)C(=O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(C#N)ccc1F)CCO2	1839420670	WXQIRHHGFQQLII-HXUWFJFHSA-N	418.425	-0.144	30	20	HBED	
CCc1cc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)n(C)n1	1840042358	PRFPZJJSLLWGOG-LJQANCHMSA-N	404.423	-0.860	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC4(CCCN4C(=O)CC[C@@H](N)C(N)=O)C3)c2c1	1842946859	IIWAYQSZEOWBLN-CQSZACIVSA-N	409.450	-0.156	30	20	HBED	
COc1ccc(NC(=O)Cn2cnc(C#N)n2)cc1S(=O)(=O)N1CCOCC1	14143316	WIBCJBBYYDHZSD-UHFFFAOYSA-N	406.424	-0.182	30	20	HBED	
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)C2CCN(S(N)(=O)=O)CC2)CC1	25856201	HHDHDWCUDOSXBT-UHFFFAOYSA-N	408.484	-0.012	30	20	HBED	
C[C@@H]1CN(S(=O)(=O)N2CCN(CC(=O)N[C@@](C)(C#N)C3CC3)CC2)C[C@@H](C)O1	26191213	PMEDQFFKAJAHRK-RKVPGOIHSA-N	413.544	-0.234	30	20	HBED	
CCN(CCC#N)S(=O)(=O)N1CCN(S(=O)(=O)N(CC)CCC#N)CC1	409536377	RJEPGKWJGVEADO-UHFFFAOYSA-N	406.534	-0.435	30	20	HBED	
CCOC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccc(C)c(S(=O)(=O)NCC#N)c1	428058249	JZZLUFQNBDNIQX-STQMWFEESA-N	424.479	-0.017	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1	464940871	FCMPDBVOXVZYPK-UONOGXRCSA-N	407.500	-0.008	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN([C@H](C)C(=O)NC3(C#N)CCC3)CC2)C[C@@H](C)O1	469212355	XKYNODUXFQACJW-OWCLPIDISA-N	413.544	-0.091	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NCCNS(=O)(=O)c2ccc(F)cc2F)CCO1	499674672	IQVPUFFQZJJMEA-LLVKDONJSA-N	410.424	-0.698	30	20	HBED	
Cc1cnn(C)c1C=c1sc(=C(C#N)C(=O)NC2CC2)n(Cc2ccon2)c1=O	505661161	NIOWYDDYBBUFQQ-UHFFFAOYSA-N	410.459	-0.230	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)N[C@@H]2CCCN(S(=O)(=O)C3CC3)C2)CC1	512203022	PDLWITAGHCCKMM-OAHLLOKOSA-N	413.544	-0.428	30	20	HBED	
CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)[C@@H]1COC[C@H]1O	512231092	YCTTXXNDTIXLLE-HZPDHXFCSA-N	408.480	-0.917	30	20	HBED	
CCS(=O)(=O)N(C)CCCNC(=O)C(=O)N1CCN(c2ccccc2C#N)CC1	583395685	HVVDGSFISPTDKM-UHFFFAOYSA-N	421.523	-0.005	30	20	HBED	
CN1C(=O)N[C@@]2(CCC[C@@H]2CNC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1=O	589440518	YRDFOIQLKZHRTI-FZKQIMNGSA-N	419.463	-0.327	30	20	HBED	
Cc1cccc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(CC(N)=O)c2=O)c1	608911931	WBOAPKYLWBRUBJ-UHFFFAOYSA-N	412.471	-0.935	30	20	HBED	
CC(C)n1cc(C=c2sc(=C(C#N)C(=O)N3CCCC3)n(CC(N)=O)c2=O)cn1	732797546	RBDMJZUDTBWJOB-UHFFFAOYSA-N	414.491	-0.702	30	20	HBED	
COC(=O)CNC(=O)[C@H](C)OC(=O)CC[C@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O	733831283	QXCXTGYYTJKPFJ-SMDDNHRTSA-N	416.390	-0.016	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN(CCn2cncn2)CC1)c1cc[nH]n1	772301035	VKNQOPYEVTVOOK-UHFFFAOYSA-N	404.431	-0.871	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)N2CCNC(=O)CC2)c1	784459948	SZDNLOHTSWDITM-RCCKNPSSSA-N	421.479	-0.214	30	20	HBED	
COC(=O)[C@@](C)(CO)NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	1570231101	LYATXAUNTVKEEQ-GOSISDBHSA-N	409.464	-0.001	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CN(C)C(=O)C(=O)O)C1	1781539238	OEMGBCSKJQTSIA-STXHMFSFSA-N	423.466	-0.918	30	20	HBED	
N#CCc1ccc(C(=O)N2CC[C@]3(CN(C(=O)CC[C@H](N)C(N)=O)CCO3)C2)cc1	1781785520	JPKNSCWPNVXOTB-UWJYYQICSA-N	413.478	-0.211	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3csnn3)[C@H]2C1	1784668338	HVVQPIPNWIVJCK-BVZLNYOGSA-N	405.480	-0.010	30	20	HBED	
N#Cc1cc(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CNC(=N)N)[C@H]3C2)ccc1F	1786808695	WHXDMLLMPBXSOG-QRTARXTBSA-N	416.457	-0.297	30	20	HBED	
Cn1nncc1C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/O[C@@H]3CCCCO3)[C@H]2C1	1788655357	DPFKDAHFGYUJJB-MJMYLRDPSA-N	420.470	-0.063	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CC[S@](=O)CC)C2	1792490382	YUROPZNOFMZNIN-KHSOHRCDSA-N	411.524	-0.407	30	20	HBED	
C=CCOCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](O)NC(=O)OCC)C2	1793351449	WRXVBXWASRGJAB-FSDCSDTHSA-N	413.471	-0.377	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1=NN(C)C(=O)CC1	1793784789	BPBGGCKJRXCRHM-YXPYIKCWSA-N	406.483	-0.243	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COc1cccnc1	1793934202	QRXXPVSOJOGXLB-PFIYSYJPSA-N	414.462	-0.092	30	20	HBED	
N#CCc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CC[C@@H](N)C(N)=O)cc1	1795636250	ZVUWKXOBNQRFSA-SFNKJDCFSA-N	413.478	-0.451	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2	1797941305	NCGRGXFRYOZGBE-WKORZCDLSA-N	402.451	-0.021	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(N2CCN(C)CC2)CC1	1799190544	HLCLYHQTLCNPPM-OKYOBFRVSA-N	420.554	-0.053	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCn1ccnn1)C2	1799305443	JZKOLYIMERLRMA-JLVBRIDZSA-N	405.455	-0.233	30	20	HBED	
N#Cc1ccccc1OCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCC(=O)N1)C2	1801991094	CVGHMYPIHKETFS-UIVXKWKOSA-N	412.446	-0.195	30	20	HBED	
NC(=O)c1nccnc1C(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1811189188	RMRJBPPXXRUBMX-FZKQIMNGSA-N	422.401	-0.622	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N[C@@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825666499	FWWBPUMBGHQZOO-CLAHSXSESA-N	410.408	-0.792	30	20	HBED	
CC#CC[C@H](C(=O)N1CCOC[C@@]2(CN(C(=O)C(O)O)CCO2)C1)c1ccccc1	1830396772	DJMDQFOELSSBRD-AVRDEDQJSA-N	416.474	-0.049	30	20	HBED	
C[Si](C)(C)C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(O)O)CCO2	1830398783	YRAKCZBBJROLSI-LJQANCHMSA-N	412.559	-0.195	30	20	HBED	
Cc1cccnc1CCC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1832781853	XUZNNLHNLPFQIA-OAQYLSRUSA-N	415.446	-0.133	30	20	HBED	
C[C@@H](Cn1cccn1)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1833203364	OYOBYVQFQORXQI-KXBFYZLASA-N	404.423	-0.936	30	20	HBED	
CCc1[nH]nc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1F	1833739747	JWNGOOIWVDTYIN-SFHVURJKSA-N	408.386	-0.731	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cncn1C)CCO2	1834320737	DGSCATLNULGSPB-FBQMEGEOSA-N	417.466	-0.652	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)Cn4ccccc4=O)CCO3)C2)CC1	1835996149	ZZWKRIIYSLHARN-FQEVSTJZSA-N	400.435	-0.392	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC(=O)NC3)C2)C1	1839222066	AUSXFPSBGAEYCF-JXXFODFXSA-N	424.498	-0.230	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3C)C2)C1	1839226211	IRKKFGYBCZGEBH-GQIGUUNPSA-N	424.498	-0.136	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCNC(=O)C3)C2)C1	1839228819	PYZYQOVIJIDYEM-GUXCAODWSA-N	424.498	-0.230	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)N3CCN(C)CC3)C2)C1	1840168948	AHNPCIPDSDFZTH-KNQAVFIVSA-N	420.554	-0.118	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)n1cnnn1)CCO2	1840474532	VWQSQJQMWAQSNX-ZQIUZPCESA-N	412.516	-0.355	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CCCC12CN(C(=O)C[C@H]1NC(=O)NC1=O)C2	1846979481	ZQYGYCDAIZBOPD-CQSZACIVSA-N	411.418	-0.261	30	20	HBED	
COC(=O)[C@H]1CNC(=O)CN1CC(=O)N1CCN([C@H](C#N)c2ccc(F)cc2)CC1	447911422	DYMTYVYZKIAUAS-IAGOWNOFSA-N	417.441	-0.492	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3c[nH]c(C(N)=O)c3)CC2)nc1	467956001	ARORAHICLMRNBQ-UHFFFAOYSA-N	417.451	-0.993	30	20	HBED	
CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	508946661	AXTIHSBNWANBMY-UHFFFAOYSA-N	423.477	-0.104	30	20	HBED	
CCOC(=O)CN1CCCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	515559549	MKVCKBWKLNPWAF-UHFFFAOYSA-N	408.480	-0.066	30	20	HBED	
Cn1c(=O)c2cc(C(=O)N3CCN(c4cnccc4C#N)CC3)cnc2n(C)c1=O	557746791	PBHDFPWMMCWSHJ-UHFFFAOYSA-N	405.418	-0.139	30	20	HBED	
CCN1CCN(C(=O)CNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1	560745546	PEKXADJYSYZQGN-UHFFFAOYSA-N	407.496	-0.228	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc3c(c2F)CCNC3=O)CC1	576367988	ZFVKIUZWJRRVRF-UHFFFAOYSA-N	417.441	-0.504	30	20	HBED	
C[C@H](CC(=O)N1CC[C@H](S(N)(=O)=O)C1)/N=C1/NS(=O)(=O)c2ccccc21	742666250	VDMCLNFTGKKPRD-MNOVXSKESA-N	400.482	-0.607	30	20	HBED	
COC(=O)[C@@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1cccc(C#N)c1	751628302	PIFCVDKTRPHZCE-HNNXBMFYSA-N	411.374	-0.237	30	20	HBED	
C#CCOCCNC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1	752439018	MRCQWNAXASTURT-AWEZNQCLSA-N	415.493	-0.077	30	20	HBED	
COc1cc(F)c(C(C)=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1OC	771892795	VAXCFAVDUBHWDU-UHFFFAOYSA-N	414.415	-0.057	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CC[C@H](n2cc(C(=O)OC)nn2)C1)c1cc[nH]n1	772547761	JTFJHPUWWJGYPX-NSHDSACASA-N	419.398	-0.455	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cc(Cl)sc2S(N)(=O)=O)CC1	773932342	NWEZJHJSAIUCST-UHFFFAOYSA-N	418.928	-0.054	30	20	HBED	
COC(=O)CCN1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)[C@H](C)C1	775503281	FGPHSAQDJWXXBL-CYBMUJFWSA-N	408.480	-0.179	30	20	HBED	
CCOC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	785431808	WYHCBGAEVXHSPP-NEPJUHHUSA-N	424.479	-0.312	30	20	HBED	
C#CCN=c1nc(N2CCC[C@@H](C(=O)NC)C2)[nH]c(N2CCC[C@@H](C(=O)NC)C2)n1	804444964	BXYJSQJBOJSFEE-HUUCEWRRSA-N	414.514	-0.737	30	20	HBED	
C#CCCCNC(=O)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	806914519	DKGOMZVURTVEHG-UHFFFAOYSA-N	408.436	-0.043	30	20	HBED	
O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)N1CCN(Cc2nc[nH]n2)CC1	1628536444	QCLAFUSBOJRCTI-UHFFFAOYSA-N	403.468	-0.422	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CCN2CCOC2=O)C1	1778783998	QELAKYLFSCWGQK-AUUYWEPGSA-N	407.423	-0.569	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)[C@@H](N)CN)[C@H]3C2)c1	1787426275	UKUPCDCMMYRXOJ-MGHWNKPDSA-N	401.467	-0.554	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCNC3=N)C[C@@H]21	1789955595	PJORUNGOWFVIDK-UGUYLWEFSA-N	408.503	-0.393	30	20	HBED	
N#Cc1cccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CN2C(=O)CNC2=O)C3)c1	1798858805	UZQYCHIANKRWKX-JLVBRIDZSA-N	411.418	-0.687	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnc2ccc(F)cn12	1800064795	WFPNMKOHFIWPKL-KSPBDQMDSA-N	400.366	-0.235	30	20	HBED	
CC(C)Cc1cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)n(C)n1	1800776123	SSLXTMCEXHWJTN-HBCWATKFSA-N	402.451	-0.090	30	20	HBED	
N#CC1(C(=O)N2CC[C@H](CNC(=O)CN(CCO)CCO)[C@H]2c2cccnc2)CC1	1812714520	UVVLRNFADUGSLH-IEBWSBKVSA-N	415.494	-0.322	30	20	HBED	
C[C@H](S)C(=O)N[C@H]1CCc2nc(NC(=O)CN(CCO)CCO)sc2C1	1825331485	MLIWFAIQMURRFS-QWRGUYRKSA-N	402.542	-0.340	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=C/c3cnc[nH]3)C2)C1	1831401733	DOSMAANOYCYQKR-WXVIEYATSA-N	402.451	-0.082	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc[n+]([O-])c3)C2)C1	1831418868	GVBDWGVLSDPOGX-OXQOHEQNSA-N	405.451	-0.019	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C3=NN(C)C(=O)CC3)CCO2)C1	1832370871	MXIDRBUBFXXKML-YWZLYKJASA-N	420.466	-0.911	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3ncccn3)CCO2)C1	1833162332	VKCBNQSLYAEGIN-OXQOHEQNSA-N	402.451	-0.486	30	20	HBED	
C[C@@H](CC(N)=O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835675572	WMZFUQKXHCAICY-YWZLYKJASA-N	423.514	-0.764	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccnnc3O)C2)C1	1837399211	OGDCLZXXOWYNRD-QRWLVFNGSA-N	420.466	-0.175	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(OC2CCN(C(=O)CN3CCOCC3)CC2)CC1	1837805762	VCLQSIKITOMGBA-UHFFFAOYSA-N	407.467	-0.595	30	20	HBED	
COC(=O)CCCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840236823	WYNDQQGIICXRPJ-HXUWFJFHSA-N	424.450	-0.346	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3cnn(C)c3)CCO2)C1	1840465231	LRKYGVVQIJFGPY-UWJYYQICSA-N	420.510	-0.008	30	20	HBED	
CC#CCCNC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	430271466	XZTAYCRWBOTWNB-AWEZNQCLSA-N	409.464	-0.100	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@H]3CC[C@@H](C(N)=O)O3)CC2)cc1	470186272	AGRZJRVCORIIOL-ZBFHGGJFSA-N	421.479	-0.393	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)Cc3cc(S(N)(=O)=O)cn3C)CC2)c1C#N	487425378	AEEPFKALWFWAHB-UHFFFAOYSA-N	405.484	-0.523	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)NCCCN(C)S(=O)(=O)N(C)[C@@H](C)CC#N	509173278	FGMGHGUROZUTMK-KBPBESRZSA-N	408.550	-0.145	30	20	HBED	
C=CCNC(=O)CNC(=O)CNC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1	540822297	JEVWPUCLPDWKEB-UHFFFAOYSA-N	410.496	-0.135	30	20	HBED	
CC(C)CC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CC(=O)N(C)C	586828081	RZDKDUOEACOKPQ-UHFFFAOYSA-N	401.492	-0.150	30	20	HBED	
CC1CCC2(CC1)NC(=O)N(CC(=O)[C@H](C#N)C(=O)N1CCS(=O)(=O)CC1)C2=O	732909375	AISRHHPJNLRNTH-XYEKJYRLSA-N	424.479	-0.547	30	20	HBED	
C#CCOc1ccc(NC(=O)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)cc1	735591502	ZBAIOGCZMBKCJK-UHFFFAOYSA-N	408.480	-0.670	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)C(=O)Nc2ccc(CC)c(S(N)(=O)=O)c2)CC1	737169232	YLCJKCGNVVYFOM-UHFFFAOYSA-N	420.491	-0.177	30	20	HBED	
COC(=O)[C@@H](O)C1CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1	747516564	ASSOSBIHBHNRDH-INIZCTEOSA-N	409.464	-0.112	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)NCCNS(=O)(=O)NC(C)C)cc1	758172214	DRDHNVGPHFWCPN-UHFFFAOYSA-N	402.498	-0.840	30	20	HBED	
CC#CCS(=O)(=O)NC(=O)Cn1cc(S(=O)(=O)N(CC)CC)ccc1=O	810776550	XUCIDQQCAYSOMR-UHFFFAOYSA-N	403.482	-0.652	30	20	HBED	
CCCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1313493863	KWSSCLLPMOWARY-GJZGRUSLSA-N	400.487	-0.068	30	20	HBED	
C[C@H](Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1)N1CCOCC1	1692728885	RJEXUPGTIGTHHI-OAGGEKHMSA-N	424.527	-0.370	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1C[C@]1(O)CCO[C@@H]1C	1741925700	JSHCBSMWDYGBHB-SHUKQUCYSA-N	416.479	-0.130	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(CCN(C(=O)[C@H]4CCCS4(=O)=O)C3)C2)c1	1782958615	GTDLLYPPPAEJNV-QAPCUYQASA-N	406.464	-0.093	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@@]2(CN(C(=O)C[C@@H]3NC(=O)NC3=O)CCO2)C1	1783189071	GEXJFFZYZVGHLH-MEDUHNTESA-N	400.382	-0.374	30	20	HBED	
CC(C)[C@@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)C[C@@H]21	1784533671	BTBKSKKVFNVDBC-MJDBTJCESA-N	412.512	-0.481	30	20	HBED	
O=C1CC[C@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)/C=N/O[C@H]4CCCCO4)C[C@@H]32)N1	1786677088	YUFLEWHBDGIIDT-YTPMTPOUSA-N	422.482	-0.226	30	20	HBED	
O=C(NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C[C@@H]21)c1nc[nH]n1	1787220575	CGIFFAOBHCCALK-DBXGLESSSA-N	406.443	-0.073	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)S)C[C@@H]21	1788705969	IRKNNAWDRMDZMM-RGHULWKBSA-N	421.523	-0.107	30	20	HBED	
O=C(C/N=C/c1ccco1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1C(=O)CNC1=O	1794011659	HDRRPQAUAJXBIK-ZBYLEOAMSA-N	401.423	-0.112	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1CCN(C(C)=O)CC1	1797930156	SELIUSADAOADAF-KANFNMMFSA-N	404.511	-0.173	30	20	HBED	
C[C@@H](CS(C)(=O)=O)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1831448853	IFHMNFZVFXGCGL-KBXCAEBGSA-N	415.512	-0.327	30	20	HBED	
C[C@H](Cn1cccn1)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1833203361	OYOBYVQFQORXQI-DNVCBOLYSA-N	404.423	-0.936	30	20	HBED	
C[C@H](CN)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1835527565	JPMLIYRUEQEWPD-PBJFRELOSA-N	412.487	-0.433	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ncc[nH]3)C2)C1	1835672737	KGLQQGDSWHCIET-IBGZPJMESA-N	404.471	-0.238	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)COC(=O)C(F)(F)F)CCO2	1837321802	WXJMKIHMAPVIBW-INIZCTEOSA-N	406.357	-0.038	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)Cn4ccnn4)C3)C2)cc1	1838949974	HZEMSFHGTKMARD-FQEVSTJZSA-N	410.434	-0.080	30	20	HBED	
C=CCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](COC(C)=O)OC(C)=O)C2)C1	1840173653	KXKQZKPDTWLEIB-LPHOPBHVSA-N	412.439	-0.486	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3cnn(C)c3)CCO2)C1	1840465228	LRKYGVVQIJFGPY-DYESRHJHSA-N	420.510	-0.008	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)N(C)CCCN(C)S(=O)(=O)N(C)C[C@@H](C)C#N	409512679	KCTABWVUTCCTIG-GASCZTMLSA-N	422.577	-0.087	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NCCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCO1	409516538	IFGBWRXHVWZWBK-LBPRGKRZSA-N	404.426	-0.573	30	20	HBED	
COCCN(Cc1ccc(C#N)cc1)C(=O)C(=O)Nc1ccn(CC(=O)N(C)C)n1	444512935	XEUIBALDCFBPKM-UHFFFAOYSA-N	412.450	0.457	30	20	HBED	
COC(=O)[C@@H]1[C@H](O)CCCN1C(=O)C(=O)Nc1ccn(-c2cccc(F)c2C#N)n1	445199852	SQAMDPIZRYTSKQ-ZBFHGGJFSA-N	415.381	0.346	30	20	HBED	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCN(CCS(N)(=O)=O)CC2)cc1	467308197	OKFKIEUUSROCME-UHFFFAOYSA-N	416.525	-0.803	30	20	HBED	
COCCC(=O)N1CCN(C(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)CC1	475423441	ONGCYLDMSYEYPH-UHFFFAOYSA-N	411.422	-0.215	30	20	HBED	
CN(CCCNC(=O)CN1C[C@@H](C#N)[C@]2(C1)C(=O)Nc1ccccc12)S(C)(=O)=O	513583172	WDABPZRNDJKVLI-KUHUBIRLSA-N	419.507	-0.270	30	20	HBED	
C=C(C)Cn1c([C@@H]2CCOC2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1	577532143	QBBFFEPOOIQCQY-CQSZACIVSA-N	416.486	-0.175	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)C1=O	726042905	OHBDBTQLVPUSSO-SNVBAGLBSA-N	402.363	-0.368	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCN(C(=O)C[C@@H](C)/N=C2/NS(=O)(=O)c3ccccc32)C1	750514634	BWZHTUIIVYKXRJ-VXGBXAGGSA-N	414.509	-0.346	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NCCCOc2cccc(C)c2)CC1	761037173	MAYRBOYQLFOLCD-UHFFFAOYSA-N	408.524	-0.035	30	20	HBED	
N#Cc1c(F)cccc1C(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	778523311	YHUKAEGWNOMDCY-GFCCVEGCSA-N	415.468	-0.028	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN(C)C[C@@H]1CNC(=O)OC(C)(C)C)[C@@H]1CCCO1	809307001	XROUGPIPMYYAQP-JYJNAYRXSA-N	408.499	-0.049	30	20	HBED	
N#CCc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)cc1	1252466003	IURFALSSBBWHBA-UHFFFAOYSA-N	404.448	-0.265	30	20	HBED	
Cc1ccc(C#N)cc1C(=O)N1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	1465381831	OLVXTJZESJOOHJ-MRXNPFEDSA-N	404.492	-0.072	30	20	HBED	
COC(=O)C1(C#N)CCN(C(=O)NCCS(=O)(=O)NC[C@@H]2CCCCO2)CC1	1684584227	QINDNUUDSVPANB-AWEZNQCLSA-N	416.500	-0.037	30	20	HBED	
CCN1CC[C@H](Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCO[C@H](C#N)C2)C1	1728563491	DLNHAJYJXHEKHS-QLFBSQMISA-N	411.532	-0.041	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1C[C@H](C1CC1)N(C)C	1751238165	TVUCFTZWWBGQRP-NWANDNLSSA-N	411.532	-0.043	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)c3cnc(O)nc3O)CCO2)C1	1778969771	AEHNXYWYAJZBTM-BFUOFWGJSA-N	406.439	-0.096	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](C)N3CCN(C)CC3)C2)C1	1781090762	XQQZUUCGOWLWCZ-DBXWQHBBSA-N	406.527	-0.510	30	20	HBED	
CN(CC(=O)N1CC[C@]2(C1)CN(C(=O)c1cccc(C#N)c1)CCO2)C(=O)C(=O)O	1782749570	ILIBVVWOMPKMPC-FQEVSTJZSA-N	414.418	-0.455	30	20	HBED	
C=C1CC(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)c4cc(=O)n5[nH]nnc5n4)C[C@@H]32)C1	1783461337	PEVQEDCHWRSXIL-WHOFXGATSA-N	413.438	-0.628	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1cc(-n3ccnc3)ccn1)CCO2	1783567320	VGDWSAPNEVYWFX-FQEVSTJZSA-N	409.402	-0.201	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)Cn3cncn3)C[C@@H]21	1784486166	YDWJIGYWZUSPLA-ATIWLJMLSA-N	403.483	-0.068	30	20	HBED	
COC(=O)C12CC(C(=O)N3CC[C@H]4CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]4C3)(C1)C2	1791077789	KKPRKIJLLOPYRK-ONLHCCILSA-N	404.419	-0.603	30	20	HBED	
C=CCOCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](COC)NC(C)=O)C2	1793351356	QYMGKQKRBVUMAB-ZMMAXQRCSA-N	411.499	-0.290	30	20	HBED	
CC(C)CNC(=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795598421	QHXBDPOPCNQRRM-MUJYYYPQSA-N	407.515	-0.370	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2)c1cc(CO)on1	1798733824	ICLFIVZOJXMHHT-JYKUGUDOSA-N	422.438	-0.101	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812874514	WIMILYBJAQJMSM-RDTXWAMCSA-N	407.448	-0.390	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CCNC(C)=O)C2)C1	1831413224	RBWIJOPURGLNQH-FQEVSTJZSA-N	411.499	-0.048	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc[n+]([O-])cc3)C2)C1	1831432263	JNMTZTSFBYMDJR-OXJNMPFZSA-N	405.451	-0.019	30	20	HBED	
N#CC1(C(=O)NC2CCN(C3CCN(C(=O)CC[C@@H](N)C(N)=O)CC3)CC2)CC1	1834599880	WUQROIGSTIKHHE-MRXNPFEDSA-N	404.515	-0.545	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CN1CCNC1=N)CCO2	1835641486	IIWIAJUJOVEQGB-HXUWFJFHSA-N	405.499	-0.524	30	20	HBED	
CCNC(=S)NCC(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1839653086	JNSRGXYNKFRGNN-GOSISDBHSA-N	409.512	-0.769	30	20	HBED	
CC(=O)NCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(CC#N)cc3)C2)C1	1839860022	VFKUOLPMQDKCGV-NRFANRHFSA-N	414.462	-0.041	30	20	HBED	
Cn1cccc1C(=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1840482012	DYGSXIOTGRLIHV-FQEVSTJZSA-N	400.435	-0.032	30	20	HBED	
Cc1noc(C)c1S(=O)(=O)N1CCN(S(=O)(=O)N(C)C[C@@H](C)C#N)CC1	409546674	XBXBZPTUPGIIOG-NSHDSACASA-N	405.502	-0.066	30	20	HBED	
C[C@@H](C#N)CN(C)S(=O)(=O)N1CCN(c2ccc(S(N)(=O)=O)cc2)CC1	409599594	SKXVCQLRXGMVDP-ZDUSSCGKSA-N	401.514	-0.208	30	20	HBED	
CCOC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)c1ccc(C)c(S(=O)(=O)NCC#N)c1	428058248	JZZLUFQNBDNIQX-QWHCGFSZSA-N	424.479	-0.017	30	20	HBED	
N#C[C@H]1COCCN1CC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	464878940	WIAVMTXVGHZPEN-YJBOKZPZSA-N	400.435	-0.278	30	20	HBED	
CC(C)NC(=O)CN1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	479964162	TTWXOZHAICASAQ-OAHLLOKOSA-N	421.523	-0.106	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)COC)cc1	539687655	MDWUTIZGKWBUCW-LBPRGKRZSA-N	412.468	-0.643	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccnc(C(=O)N3CCN(C)CC3)c2)C1=O	540625600	BHRVDZHLNQMJAK-UHFFFAOYSA-N	414.422	-0.616	30	20	HBED	
Cn1cc(S(=O)(=O)N2CCN([C@@H](C#N)c3ccccc3)CC2)c(=O)n(C)c1=O	610509680	GPTAVINUIFFRAY-HNNXBMFYSA-N	403.464	-0.345	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N(CCOC)[C@H]2CCS(=O)(=O)C2)cc1	729254606	IXGIKXCPTOREAB-HNNXBMFYSA-N	414.505	-0.126	30	20	HBED	
COc1ccc(CNC(=O)C(=O)N2CCN([C@@H](C)C(=O)NC3CC3)CC2)cc1C#N	809504698	RBWXSRJFXZVTIU-AWEZNQCLSA-N	413.478	-0.006	30	20	HBED	
COC(=O)[C@@H](NC(=O)COC(=O)CNS(=O)(=O)c1cccc(C#N)c1)C(C)C	811031266	OESNENVPGUZUHR-INIZCTEOSA-N	411.436	-0.306	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)O[C@@H]2CCN(c3ccc(C#N)cc3)C2=O)n(C)c1=O	812537874	HDEAGERTUZEVRS-CQSZACIVSA-N	422.401	-0.346	30	20	HBED	
C#CCNC(=O)[C@@H](C)OC(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	852755985	ORTDFAABFCQHDO-CQSZACIVSA-N	424.475	-0.060	30	20	HBED	
N#Cc1nccnc1N1CCN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)[C@@H]2CS(=O)(=O)C[C@@H]21	1054798932	GYLSVUYDCGGQEK-JYRRHKFQSA-N	415.475	-0.414	30	20	HBED	
C[C@H](CC#N)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N(C)C	1541803460	IMNIZBKPBLENIK-OLZOCXBDSA-N	413.504	-0.562	30	20	HBED	
N#Cc1cc(C(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)cs1	1542125191	LFFHINRFKQACHK-CYBMUJFWSA-N	403.507	-0.106	30	20	HBED	
O=C(Nc1cn[nH]c1)[C@@H]1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1	1569390963	UMKJJVUGOVVSSD-LLVKDONJSA-N	402.436	-0.065	30	20	HBED	
Cn1c(=O)c(C(=O)N2CC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)nc2ccccc21	1777888562	BGOTWPAWOKPCKP-OAQYLSRUSA-N	424.413	-0.535	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CC[C@@]2(C1)CN(C(=O)c1cc(O)nc(O)n1)CCO2	1779017890	WXMFWAXWSCDEAU-YBCYLVPRSA-N	418.454	-0.197	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H](C)NC=O)C1	1780721269	XGPJHUCNXZYRIP-WUZLCWIESA-N	406.483	-0.507	30	20	HBED	
C#CCCCC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@@H](O)N1CCOCC1)C2	1782193541	YERUQWBVTMQSPU-YFVAEKQCSA-N	407.511	-0.046	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@H](O)NC(=O)OC(C)(C)C)CCO2	1783896472	HNGQLZHESLHQSP-PRXAMGSTSA-N	403.501	-0.022	30	20	HBED	
N#CCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H]3CCc4nc(O)nc(O)c4C3)[C@H]2C1	1785329972	MULXJAKXZJDWMX-DUPGQFARSA-N	415.450	-0.114	30	20	HBED	
CN[C@@H](CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1ccc(C#N)cc1)C2)C(=O)O	1795641107	WKWQIMPAQJCCML-CLWJZODNSA-N	414.462	-0.247	30	20	HBED	
N#Cc1c[nH]c(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)c2cc(=O)n3[nH]nnc3n2)c1	1796571520	JPJHQXLTKPQWLJ-ZSBIGDGJSA-N	407.394	-0.422	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nccnc1C(N)=O)C2	1797711067	DZRWFPNVNMSVIH-CRWXNKLISA-N	417.466	-0.648	30	20	HBED	
C=CCC(F)(F)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@H]1NC(=O)NC1=O)C2	1800543211	SEBZGFQKOGCQIH-LSCVPOLPSA-N	400.382	-0.615	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCCOC3)C2)C1	1829773261	FPKCZPDSMJEZJT-ZTWVJJDTSA-N	421.494	-0.272	30	20	HBED	
CN1N=C(C(=O)N2CCO[C@]3(COCCN(C(=O)C4(C#N)CCC4)C3)C2)CCC1=O	1832380014	AHLICXAJPJQQHC-HXUWFJFHSA-N	417.466	-0.255	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cncc(S(C)(=O)=O)c1)CCO2	1833399849	GPLAZMJLOXZENE-GOSISDBHSA-N	407.448	-0.812	30	20	HBED	
CC(C)(C)n1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cn1	1833457318	JVEKBBINEVHLPF-HXUWFJFHSA-N	418.450	-0.204	30	20	HBED	
CCc1[nH]nc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1F	1833739746	JWNGOOIWVDTYIN-GOSISDBHSA-N	408.386	-0.731	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CN1CCOCC1)CCO2	1835393491	SGKHYGCJVRZBAW-LJQANCHMSA-N	413.540	-0.306	30	20	HBED	
N#CCCC(=O)N1CCC(OC2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)CC2)CC1	1837115643	OYMDVUCYXGRGPD-HNNXBMFYSA-N	405.455	-0.113	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1837376557	BWCZAEGMNULREB-KUHUBIRLSA-N	407.471	-0.546	30	20	HBED	
CN1CC(C(=O)N2CCOC[C@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)C1	1837446555	DEMFVZUAKCDYEI-XACCNFBGSA-N	407.515	-0.524	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H](N)CN)C3)C2)c1Cl	1838596479	YXJXEHCLYONASY-HNAYVOBHSA-N	421.885	-0.432	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(=O)nc4sccn34)C2)C1	1839808786	ASZBHLSMNVBRTH-SFHVURJKSA-N	402.432	-0.541	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCOCC3)C2)C1	1839888275	ZGOVWFPMQMZTQJ-GOSISDBHSA-N	417.453	-0.014	30	20	HBED	
Cc1cc(C)n(CC(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)n1	1840040847	AVRLUUKFGSJITQ-IBGZPJMESA-N	404.423	-0.956	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)CNS(=O)(=O)c1ccc(C#N)cc1	552119523	IOTVRCOEXQHUKF-UHFFFAOYSA-N	405.480	-0.089	30	20	HBED	
N#Cc1ccncc1N1CCN(C(=O)[C@@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)CC1	553697996	GXQUOXPSKOQGED-CVEARBPZSA-N	417.491	-0.363	30	20	HBED	
C[C@H](O)CN(CCO)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	568566335	IZMCPYINZCCGMQ-HNNXBMFYSA-N	410.496	-0.934	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)NCCCN3C(=O)CNC3=O)n2)c(F)c1	577287603	SPBHHYXAOAPXDD-UHFFFAOYSA-N	413.369	-0.120	30	20	HBED	
C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)C3(C#N)CCOCC3)CC2)C[C@@H](C)O1	609451926	WKBBNGISCMCMMH-HUUCEWRRSA-N	400.501	-0.195	30	20	HBED	
N#Cc1cc(N2CCN(CCO)CC2)cc(N2CCN(CCO)CC2)c1[N+](=O)[O-]	609848436	FSYGIPDOCARZFB-UHFFFAOYSA-N	404.471	-0.305	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@H](C)CS(=O)(=O)c2ccc(OC)cc2)CC1	735044487	PXAOIUWYNVDKBU-MRXNPFEDSA-N	421.519	-0.001	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCCOC)sc(=Cc2scnc2C)c1=O	758040307	IGASNBHGBDHYSY-UHFFFAOYSA-N	402.501	-0.036	30	20	HBED	
C[C@@H]1CN(Cc2ccccn2)CCC1=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	771889626	KNLQVZSGEWXFAW-CYBMUJFWSA-N	420.495	-0.345	30	20	HBED	
Cn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cnn(CC(F)F)c2)c1=O	814250731	YECSZBCHXUFJRT-UHFFFAOYSA-N	409.418	-0.730	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCN2CCOC2=O)CCO1	1698493653	NWETWYYRMIAXGQ-UONOGXRCSA-N	424.483	-0.249	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(CCN(C(=O)c4cc5n(n4)CCCNC5=O)C3)C2)CC1	1778380404	WDXYDRTUEZVMBR-HXUWFJFHSA-N	412.450	-0.236	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)C(=O)Nc3cccnc3)C2)C1	1779197746	IRBMHUBHRGTXRW-MGPUTAFESA-N	400.435	-0.112	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cc3nnc(C)o3)C[C@@H]21	1783531473	ZTGHIPAQGWQFTN-PVPAMPSESA-N	417.466	-0.241	30	20	HBED	
N#CC1(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CN4C(=O)CNC4=O)[C@H]3C2)CCC1	1784956343	DZRHAWLLXOQNSI-IHRRRGAJSA-N	403.439	-0.788	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)CNC(C)=O)C2	1792484354	DSLUWOVOMVVDKV-CHQRJUHXSA-N	420.510	-0.403	30	20	HBED	
N#Cc1cccc(CCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)Cn2cnnn2)C3)c1	1792832471	QSPGJDIYKCXTBM-XEMDLRDOSA-N	409.450	-0.233	30	20	HBED	
CC(=O)N(C)[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795598073	BUQJKSRELVWBDD-LLLHUVSDSA-N	407.515	-0.275	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1797939704	QNXMOSLHNBYQBN-MPTYRVRUSA-N	405.499	-0.451	30	20	HBED	
CN1N=C(C(=O)N2CCO[C@@]3(COCCN(C(=O)C4(C#N)CC4)C3)C2)CCC1=O	1832375426	OATOJDYYAWLXCA-IBGZPJMESA-N	403.439	-0.645	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc4n(n3)CCC4)CCO2)C1	1837088803	PPBLULKLLBXOCY-KKSFZXQISA-N	416.478	-0.062	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)NC(=O)CCC)CCO2)C1	1837670594	LTFXNKVLPXDFLG-CSODHUTKSA-N	423.510	-0.214	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3c[nH]c(=O)cn3)CCO2)C1	1838634117	YLZKKFGJCMUISG-AUUYWEPGSA-N	406.439	-0.569	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)/C=C(\C)NC(C)=O)CCO2)C1	1839645187	AWGGMMWKNXADCR-HWIYTKFHSA-N	407.467	-0.479	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)CCn4cncn4)CCO3)C2)CCC1	1840359956	UGSGLJTUWDTUEJ-LJQANCHMSA-N	402.455	-0.182	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@@]2(C1)CN(C(=O)CSc1nc[nH]n1)CCO2	1840379136	ZGEGCTUKEQYWEW-GOSISDBHSA-N	405.480	-0.233	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CCCC23CN(C(=O)CN(CCO)CCO)C3)c1	1845486551	DVORIJCDEYCWIW-UHFFFAOYSA-N	404.442	-0.199	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](C(=O)N2CC3(CCCN3C(=O)C#CC(=O)O)C2)C1	1846196245	CBWAJSLIZFREJN-UONOGXRCSA-N	421.450	-0.494	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NCc2ccccc2OCCN2CCOCC2)CCO1	409591246	JRHNMNQMESKDAU-QGZVFWFLSA-N	410.496	-0.044	30	20	HBED	
CC(C)NC(=O)CNS(=O)(=O)CCC(=O)Nc1ccccc1-n1cnc(C#N)n1	426813075	UXLWQSJKPAAPFM-UHFFFAOYSA-N	419.467	-0.088	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1C[C@@H]1CCOC1	441920273	CRUFTOUXKJEVMN-ZDUSSCGKSA-N	401.492	-0.293	30	20	HBED	
COc1ccc(NC(=O)CN2CCOC[C@H]2C#N)cc1S(=O)(=O)N1CCOCC1	464879426	XYRHKOOFDLJMES-OAHLLOKOSA-N	424.479	-0.121	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)N1CCN(S(=O)(=O)N(C)[C@@H](C)CC#N)CC1	509428440	DIOVWSPKXSPFDG-KBPBESRZSA-N	406.534	-0.438	30	20	HBED	
N#Cc1nccnc1N1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1	523298813	HOEBHTSDEZMABW-UHFFFAOYSA-N	408.465	-0.493	30	20	HBED	
COc1cc(C#N)ccc1NC(=O)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1	545297375	KSHKBECJUUQYCO-UHFFFAOYSA-N	415.450	-0.492	30	20	HBED	
CCS(=O)(=O)N1CCC([C@@H](C)N(C)S(=O)(=O)N2CCO[C@H](C#N)C2)CC1	561727793	IJOMDYVLQVXUJO-UKRRQHHQSA-N	408.546	-0.162	30	20	HBED	
N#Cc1ncn(-c2ccccc2NC(=O)C(=O)N2CCC[C@H](S(N)(=O)=O)C2)n1	573026004	LMYYOVYYYCUXDF-NSHDSACASA-N	403.424	-0.643	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cnn(C[C@@H]3CCCO3)c2)CC1	675598630	NEEUCZKVOOFDSK-INIZCTEOSA-N	404.471	-0.553	30	20	HBED	
CNC(=O)C[C@H]1S/C(=N/CCc2ccccn2)N(CC(=O)NCCOC)C1=O	726111861	DYEZBVRZBLPUPK-ZLFSKHNOSA-N	407.496	-0.177	30	20	HBED	
C[C@H](CC(=O)N(CCO)CCN1CCOCC1)/N=C1/NS(=O)(=O)c2ccccc21	757108062	LOJAJFZHFXTPLS-OAHLLOKOSA-N	424.523	-0.343	30	20	HBED	
COCCN(C)S(=O)(=O)NC(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21	757328216	BKESYFLZOMFXRH-NSHDSACASA-N	418.497	-0.557	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@H](NC(=O)CN2CCN(S(C)(=O)=O)CC2)C1	757589914	STVDNLOSVMJSNR-UONOGXRCSA-N	415.516	-0.561	30	20	HBED	
C=CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](NS(C)(=O)=O)C1	1332145858	UWHWMAVMPUJNQE-OLZOCXBDSA-N	403.530	-0.116	30	20	HBED	
N#Cc1ccc(-c2nnc(N3CC[C@@H](C(N)=O)C3)n2CC(=O)N2CCOCC2)cc1	1521082605	JXRVLCKDKPMGPZ-MRXNPFEDSA-N	409.450	-0.013	30	20	HBED	
O=C1CC[C@@H](C(=O)N2CCO[C@@]3(CCN(C(=O)/C=N/N4CCCCC4)C3)C2)CN1	1779014503	VMBFKEANQQDQOL-VSGLPAARSA-N	405.499	-0.186	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C(=O)Nc1cccnc1)C2	1782010146	FXLAOHUXIJULMX-FOIQADDNSA-N	414.418	-0.378	30	20	HBED	
Cn1c(=O)c(C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)nc2ccccc21	1783562016	XYCNVXSNPRMWER-NRFANRHFSA-N	424.413	-0.535	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](N)CCC(N)=O)[C@H]2C1	1786802813	ZNNDKONUCZXSKE-QXKUPLGCSA-N	411.503	-0.640	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cccn4c(O)nnc34)[C@H]2C1	1787387330	BSGPXPPWDAVVQP-UBHSHLNASA-N	413.390	-0.884	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCNC(=S)NC)[C@H]2C1	1788612648	RPLHAYBAIWNXAI-VGWMRTNUSA-N	410.540	-0.512	30	20	HBED	
COc1nccc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)c1F	1791076211	ZWZBIKXAVZNNGO-UBHSHLNASA-N	405.382	-0.089	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(C#N)CC1)[C@@H]1SC(=N)NC1=O	1795410065	GZHIWVGDHUOGSF-WJTVCTBASA-N	405.480	-0.318	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O	1799198132	SCHWDIBLFGFCTC-JRBZFYFNSA-N	407.467	-0.563	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COc1ccc(O)nn1	1800204586	JORZDXVKUWFMKS-ZUMXRPEOSA-N	404.423	-0.811	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2)n1ccnn1	1800267836	NRWITFWTXAHQMW-KIUDDNQMSA-N	403.487	-0.100	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=C/c3cnccn3)C2)C1	1831403169	YAFJHWRZXZUXEJ-OQBWYENPSA-N	414.462	-0.016	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCC(=O)N1)CCO2	1835124594	IWQRPPLQUMAVEC-YWZLYKJASA-N	423.466	-0.769	30	20	HBED	
Cc1nc(CC(=O)N2CCOC[C@@]3(C2)CN(C(=O)c2cc(C#N)c[nH]2)CCO3)no1	1838732466	SRBOCABFPDEVQD-LJQANCHMSA-N	414.422	-0.110	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3cc[nH]n3)CCO2)C1	1839721472	LUHHZYWTXDBPHS-OXQOHEQNSA-N	406.483	-0.018	30	20	HBED	
Cc1ccc(CCC(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cn1	1840041062	NIHBQERTZUFCLF-OAQYLSRUSA-N	415.446	-0.133	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@@]2(CN(C(=O)CSc3nc[nH]n3)CCO2)C1	1840378656	FLYTXQMGDAKHHR-QGZVFWFLSA-N	408.484	-0.097	30	20	HBED	
CN(CC(=O)N1CCCC12CN(C(=O)C#CC1(O)CCCCC1)C2)C(=O)C(=O)O	1845809979	QQHPHIKVSRUDNO-UHFFFAOYSA-N	405.451	-0.569	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CN1CCS(=O)(=O)CC1	1848071963	QWGGNXUMGIORFV-PMPSAXMXSA-N	414.528	-0.281	30	20	HBED	
C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1S(=O)(=O)NC	442901734	PXHYYPMVVPDBBK-LBPRGKRZSA-N	408.523	-0.042	30	20	HBED	
CN(C)C(=O)Cn1ccc(NC(=O)C(=O)N2CCN(Cc3ccccc3)[C@@H](C#N)C2)n1	444586928	SMHCSNIDBLUQIM-KRWDZBQOSA-N	423.477	0.146	30	20	HBED	
C=C(C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](S(=O)(=O)NCC)C1	460950138	OTLXHUWSFVOLHM-QWHCGFSZSA-N	420.561	-0.018	30	20	HBED	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)CN2C[C@H](O)C[C@H]2CO)CC1	462342367	TYESIGGSRMWSEE-UONOGXRCSA-N	401.423	-0.118	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)N2CCN(Cc3nc(COC)no3)CC2)CC1	514307882	QJRRXUTWBQTRJP-UHFFFAOYSA-N	406.487	-0.373	30	20	HBED	
C#CCOc1cccc(NC(=O)C(=O)NCCC(=O)N2CCN(C(C)=O)CC2)c1	731130539	QOERKQIECBAFOI-UHFFFAOYSA-N	400.435	-0.166	30	20	HBED	
CCOCCCn1c(=C(C#N)C(=O)NC)sc(=Cc2cnn(CCOC)c2)c1=O	743728481	KAPSIYVBNMHONU-UHFFFAOYSA-N	419.507	-0.572	30	20	HBED	
Cn1nc2c(cc1=O)CN(C(=O)CC/N=C1/NS(=O)(=O)c3ccccc31)CC2	744623371	UICNHNFFWGIVEO-UHFFFAOYSA-N	401.448	-0.206	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cncs2)c1=O	767882037	BQBBSOAXBIFWIS-UHFFFAOYSA-N	420.516	-0.235	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)OCCc2cn(CC(=O)OC)nn2)c1	772670935	LGAKXLIUKXUGCS-UHFFFAOYSA-N	406.420	-0.238	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CNC(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1	782644231	COWNAFVMIQKPNV-UHFFFAOYSA-N	401.423	-0.473	30	20	HBED	
C#Cc1cccc(NC(=O)CNC(=O)C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)c1	783459318	OWKNNAGSUPVKDJ-UHFFFAOYSA-N	420.429	-0.308	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)[C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)c1C#N	788535370	BTQLYQYZGWDRRV-INIZCTEOSA-N	415.479	-0.021	30	20	HBED	
C[C@@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)OCC(=O)N(CCC#N)CCC#N	789112310	IAGFWXLZKBXHPU-GOSISDBHSA-N	419.438	-0.199	30	20	HBED	
C#CCC[C@H](O)CNC(=O)C(=O)Nc1ccc(C(=O)NCCN2CCOCC2)cc1	799285961	DEPGVGVQCFIFLS-SFHVURJKSA-N	416.478	-0.422	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)[C@H]1CCCO1	809308886	KRQYWPJEKLILLZ-ZWKOTPCHSA-N	419.503	-0.042	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)NCC(=O)NCCN1CCCCCC1	817163707	JOKHZKKACCHYCL-UHFFFAOYSA-N	421.523	-0.167	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)NC(=O)CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	1339650898	UFIXGUVPELQXPO-BHTHQVBYSA-N	403.416	-0.084	30	20	HBED	
CNC(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(c2cc(C#N)ccn2)CC1	1554485851	XRNVQHKMZXFXCM-OAHLLOKOSA-N	423.481	-0.041	30	20	HBED	
N#Cc1cc(C(=O)N2CCN([C@H]3CS(=O)(=O)C[C@H]3O)CC2)cnc1C(F)(F)F	1558920779	NEDJNZKIKOVIJR-QWHCGFSZSA-N	418.397	-0.112	30	20	HBED	
C[C@@H](CC#N)N(C)c1nnc(C(=O)N2CCCC2)n1C[C@]1(O)CCS(=O)(=O)C1	1751089791	PBBCXSHKIHKHBV-SUMWQHHRSA-N	410.500	-0.198	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H](C)S)CCO2	1779180978	BZIDWQPBWACPQU-JCGVRSQUSA-N	407.496	-0.257	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@@]2(CN(C(=O)C[C@H]3NC(=O)NC3=O)CCO2)C1	1783189067	GEXJFFZYZVGHLH-BDJLRTHQSA-N	400.382	-0.374	30	20	HBED	
CS(=O)(=O)c1cccc(C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)c1	1783554674	DGJUWYNGIPBZLU-LJQANCHMSA-N	420.443	-0.378	30	20	HBED	
C=CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](COC)NC(C)=O)C[C@@H]21	1784504196	NXECLSUENIEUTA-XNJHUCFUSA-N	411.499	-0.292	30	20	HBED	
C=CCSCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN(CCO)CCO)[C@H]2C1	1790908150	IQOZURSCCLWSAP-ULQDDVLXSA-N	415.556	-0.828	30	20	HBED	
N=C1NCCN1CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C/N=C/c1ccco1	1797837198	LPXUBIOZMMVBGV-GILQVXCCSA-N	402.455	-0.872	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(-c2ccccn2)[nH]n1	1798173156	FFIHAEGDWRBSCP-DBWKPXFBSA-N	409.402	-0.237	30	20	HBED	
COc1cc(C#N)cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)COCCO)C3)c1	1798578773	CTQKZTKHQCTCEB-HGKCTWBKSA-N	403.435	-0.221	30	20	HBED	
N#CCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc(-n2c(O)nnc2O)cc1	1798599649	HKPKXNPTORJMIR-YWVIFJGQSA-N	412.406	-0.205	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2)[C@H]1CCCS1(=O)=O	1800393506	VAKXDBIQWPHZTB-KQJIPPBHSA-N	423.491	-0.135	30	20	HBED	
COCCOCCOCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)S	1800990078	XPFXJEDZIQGIPW-MPTYRVRUSA-N	404.529	-0.036	30	20	HBED	
CN1N=C(C(=O)NC[C@H]2CCN(C(=O)C#CC(=O)O)[C@@H]2c2cccnc2)CCC1=O	1804124765	VYPKWDRWUUAEOZ-AUUYWEPGSA-N	411.418	-0.216	30	20	HBED	
C[C@@H](S)C(=O)N[C@H]1CCc2nc(NC(=O)CN(C)C(=O)C(=O)O)sc2C1	1824677695	XAJODLOUJSJHQY-SFYZADRCSA-N	400.482	-0.084	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CCCCN1C)CCO2	1830752097	NNSXHDAJXZYZIM-WAOWUJCRSA-N	407.511	-0.035	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCC(=O)NC3)C2)C1	1831418984	IZVYOZLIHRVLIS-GQIGUUNPSA-N	409.483	-0.440	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C(=O)OC)CC3)C2)C1	1831434148	REOMRRUSTXXZNT-DNVCBOLYSA-N	410.467	-0.013	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cocn1)CCO2	1834501810	JECZXPNWVKPWQR-LLHWWHOWSA-N	404.423	-0.397	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3nnc(C)o3)CCO2)C1	1836025964	ZUDCJEWMRPBVTI-YWZLYKJASA-N	422.482	-0.050	30	20	HBED	
C[C@H](Nc1nccs1)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041830	JWFMGTLNADRKDS-UGSOOPFHSA-N	422.463	-0.512	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc4cccn4cn3)C2)C1	1840042951	YCAVEUXACXDSPE-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
CCOC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1	428059348	IADDWODVDQHNDW-XQQFMLRXSA-N	424.479	-0.202	30	20	HBED	
Cn1nccc1C=c1sc(=C(C#N)C(=O)N2CCCC2)n(C[C@H]2CCOC2)c1=O	441953459	OANYYCXCQGYFAK-CQSZACIVSA-N	413.503	-0.195	30	20	HBED	
CCOc1cccc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(C)c2=O)n1	477025620	NMAVKYHQUJURAU-UHFFFAOYSA-N	400.460	-0.398	30	20	HBED	
N#Cc1ccnc(N2CCN(C(=O)C(=O)NCCNC(=O)c3cccnc3)CC2)c1	521281744	WJXWLVCOVDAELA-UHFFFAOYSA-N	407.434	-0.457	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1-c1ccc2c(c1)OCO2	735295054	OPQBJMUEQHTEEW-UHFFFAOYSA-N	409.427	-0.390	30	20	HBED	
C[C@H](CC(=O)NCCCNS(C)(=O)=O)/N=C1/NS(=O)(=O)c2ccccc21	742520005	BBVQHTJFZGWOEE-LLVKDONJSA-N	402.498	-0.441	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC(O)(CN3CCOCC3)CC2)cc1	771499740	UYULBFUGLHYSLT-UHFFFAOYSA-N	421.519	-0.103	30	20	HBED	
CCNC(=O)CNC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1	918246779	ZVFGIVYVEDBCSO-STZFKDTASA-N	409.468	-0.310	30	20	HBED	
CC(C)NC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@](F)(C#N)C1	1360285895	SDVDQMBXUOBLCA-ABAIWWIYSA-N	401.468	-0.145	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1C[C@@]1(O)CCN(C)C1	1750966105	CFPNZFCFDCEJCD-OXJNMPFZSA-N	416.530	-0.341	30	20	HBED	
CN1CCN(CC(=O)N2CC[C@@]3(C2)CN(C(=O)C(C)(C)NCCC#N)CCO3)CC1	1778260613	KCXNYWXLFUKPBO-OAQYLSRUSA-N	420.558	-0.654	30	20	HBED	
N=C(N)NCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=C/C(=O)c3cccs3)[C@H]2C1	1787512569	MOOGUOJEMNEYQP-NYBAQFBVSA-N	419.507	-0.050	30	20	HBED	
O=C(C/N=C/c1ccco1)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3ccnn3)C[C@@H]21	1788677951	NLLJASSSWGKTOA-DAOKTODISA-N	400.439	-0.030	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ncn(-c4ccccc4)n3)C[C@@H]21	1791075584	ARCMDCFHAGWFIX-XIRDDKMYSA-N	423.429	-0.051	30	20	HBED	
N#Cc1cccc(CCC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CN2CCNC2=N)c1	1795577593	PYQZFXLPEDJKSZ-RMFSNUHRSA-N	424.505	-0.080	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNC(=O)c1ccco1	1795845893	SCMMDICXJOEDTD-AFIMGQEJSA-N	403.435	-0.363	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1C[C@@]13C(=O)Nc1ccccc13)C2	1800778701	CTDZQJNLVNNAEE-NDWQBAIWSA-N	423.425	-0.426	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@H]1c1cc(NC(=O)c2cc(=O)n3[nH]cnc3n2)n[nH]1	1817468923	QICOJRGTWRBYLH-LBPRGKRZSA-N	424.377	-0.465	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cncnc3)C2)C1	1835672352	AHNRTLYQQSCFKU-FQEVSTJZSA-N	416.482	-0.172	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)Cn4ccnn4)CCO3)C2)cc1	1836210383	GMUKCHUIOXFHSL-FQEVSTJZSA-N	410.434	-0.080	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(COCCN(C(=O)c3cn[nH]c3)C2)C1	1837443980	VIIHCTACWBFBTO-VVJWVBNBSA-N	404.471	-0.049	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@@H](O)N2CCOCC2)CCO3)C1	1837512837	VQLVOTFOKKZEJU-UYAOXDASSA-N	409.483	-0.940	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@@]2(COCCN(C(=O)C3CC(O)C3)C2)C1	1837560538	ROIRBGMTQDRQQA-YJFIUALNSA-N	405.451	-0.074	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C4CC4)on3)C2)C1	1840040815	ZCMJKFRHADKZQO-IBGZPJMESA-N	403.391	-0.290	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)n1cccn1)CCO2	1840438540	FMILSPBDKXQBSK-MBOZVWFJSA-N	404.467	-0.061	30	20	HBED	
CCN1CCC(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)CC1	1840929611	FTCCSZUHSUJPJE-HXUWFJFHSA-N	407.467	-0.737	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCN(CC(=O)N3CCc4ccccc43)CC2)CCO1	409595233	FTWYUMLGSZNUCB-QGZVFWFLSA-N	419.507	-0.338	30	20	HBED	
C=CCS(=O)(=O)N(C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	435661935	HZPJAGLMVAFHLS-UHFFFAOYSA-N	401.510	-0.033	30	20	HBED	
CNS(=O)(=O)NC1CCN(CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)CC1	439014412	ZXOQZYNOMUWOPJ-MRXNPFEDSA-N	400.549	-0.803	30	20	HBED	
N#Cc1c(F)cccc1-n1ccc(NC(=O)C(=O)NC[C@H]2CC[C@@H](C(N)=O)O2)n1	513288519	DBKBKMYTAMSWIN-YGRLFVJLSA-N	400.370	-0.029	30	20	HBED	
N#C[C@H]1CN(C(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)CCO1	520702315	YULLDOFTWDSYRF-HNNXBMFYSA-N	408.484	-0.533	30	20	HBED	
CN(CC(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N)[C@H]1CCS(=O)(=O)C1	758770008	KEBPVLAHJUPLQS-HZSPNIEDSA-N	400.501	-0.019	30	20	HBED	
CC(CS(=O)(=O)c1ccccc1)=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	771890387	GORRQPBEEKEZEC-UHFFFAOYSA-N	414.465	-0.788	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2c(C)nn(CCN(C)C)c2C)CC1	795112212	YFYABBJGOYEPNP-UHFFFAOYSA-N	424.571	-0.493	30	20	HBED	
C#CCN=c1nc(N2CCC[C@@H](CC(N)=O)C2)[nH]c(N2CCC[C@H](CC(N)=O)C2)n1	804531601	ARXBWRJMEBOWFY-GASCZTMLSA-N	414.514	-0.478	30	20	HBED	
CNC(=O)CN1CCN(C(=O)CC[C@@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)CC1	1251842392	JSELBHITRBYOTI-INIZCTEOSA-N	412.450	-0.347	30	20	HBED	
CN1CCN(c2nnc(-c3ccc(C#N)cc3)n2CCS(=O)(=O)N(C)C)CC1=O	1696880318	MPZOXKFCVJSOCL-UHFFFAOYSA-N	417.495	-0.013	30	20	HBED	
C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](CCN)NC(=O)OC(C)(C)C)[C@H]2C1	1786847083	OQFXNEDMWPKBLM-JONQDZQNSA-N	408.499	-0.159	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3CCNC(=O)C3)[C@H]2C1	1791343941	COOULKOKFUPFQO-NXMBUKJKSA-N	418.494	-0.649	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCO1	1793082999	REJAEWIJSZCPBK-IVSAIRAKSA-N	407.467	-0.155	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccn(CCOC)n1	1796593577	ZQOZNMHNFAEKDQ-XLMAVXFVSA-N	404.467	-0.229	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccncc1O	1798021859	XMQMZWBNQCWYIM-CNWIRUGESA-N	400.435	-0.151	30	20	HBED	
C=CCCc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CNC(N)=O)c(O)n1	1802161355	KBUJYQLEILCDKX-FVCICTRLSA-N	417.466	-0.223	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N[C@@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825674287	GFNWOXWQUVFKFC-VVVCHXIZSA-N	409.420	-0.241	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)CN4CCSCC4)CCO3)C2)CC1	1829710653	GYDBUDFPJBLLCU-LJQANCHMSA-N	408.524	-0.205	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H]3CCC(=O)NC3)CCO2)C1	1829946801	SCHCCEYDIXUIEX-GQIGUUNPSA-N	409.483	-0.440	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)CN3CCSCC3)CC2)CC1	1833063183	WPEWMMMANHZWQV-UHFFFAOYSA-N	422.551	-0.305	30	20	HBED	
CC[C@H](NC)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1835910745	YROBYEGVSKJFPP-JXFKEZNVSA-N	409.531	-0.277	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(CO)on3)C2)C1	1837400645	JOUUCICRQIBTGO-JXFKEZNVSA-N	423.466	-0.190	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(CN(C(=O)c4c[nH]c(=O)cn4)CCO3)C2)c1	1838640599	KIGYSHLLERWSGE-LJQANCHMSA-N	412.406	-0.647	30	20	HBED	
CC(C)n1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)n1	1838789817	HQIIHLNZMLOFJG-IBGZPJMESA-N	404.423	-0.378	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccncc3Cl)C2)C1	1840042271	KFVAHVAHBPNUMN-GOSISDBHSA-N	407.810	-0.107	30	20	HBED	
COC(=O)NCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](S)C(C)C)C2)C1	1840318916	ICWNKZAJAOCDJR-WMLDXEAASA-N	403.501	-0.247	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC[C@H]2COc3ccccc3O2)c1=O	7394589	ZZNBRNRTRDOQBU-AWEZNQCLSA-N	414.418	-0.500	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(/C(N)=N/CCC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	303910356	YTVDBISHPLJLNS-CYBMUJFWSA-N	417.532	-0.453	30	20	HBED	
C[C@H](O)CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)[C@H](C)CO	443345552	SEWZHVHKFXJDEL-CVEARBPZSA-N	424.523	-0.545	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NCC(=O)NCc1ccco1	460591186	MHEPTIIDTMOKGP-UHFFFAOYSA-N	407.390	0.412	30	20	HBED	
CCN(C(=O)CN=c1ccc(C#N)c[nH]1)C1CN(C(=O)CN=c2ccc(C#N)c[nH]2)C1	477212413	BUKYWEBTKUZTGA-UHFFFAOYSA-N	418.461	-0.353	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N(C)CC(=O)N2CCC(C(=O)OCC)CC2)C1=O	517854536	FSTMCKUMIBKLSP-UHFFFAOYSA-N	422.438	-0.777	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCc3ccc(S(=O)(=O)NCC)cc32)C1=O	525084006	DSRKQQFOTIESTA-UHFFFAOYSA-N	420.447	-0.149	30	20	HBED	
CC(C)(C#N)CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1	573045999	LFWHGFOCNCJPJB-UHFFFAOYSA-N	418.497	-0.046	30	20	HBED	
Cc1nc(=NC(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)n(-c2ccc(C#N)cc2)[nH]1	610389181	IBGGDTOTVJMOSA-SRABZTEZSA-N	406.402	-0.030	30	20	HBED	
Cn1cc(C=c2sc(=C(C#N)C(=O)c3ccc(F)cc3)n(CC(N)=O)c2=O)cn1	727160873	LJLUAXNCULUQGV-UHFFFAOYSA-N	411.418	-0.346	30	20	HBED	
COC(=O)[C@@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(C#N)cc1	740190842	SZMPWEULPWAMJM-HNNXBMFYSA-N	411.374	-0.237	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1CC(=O)N(C)C	763461389	YGJSPJCMUVRMBT-UHFFFAOYSA-N	401.492	-0.634	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)CCC(=O)OCc2ccccc2)CC1	767257103	SZEVUANWFJBVGA-UHFFFAOYSA-N	407.492	-0.183	30	20	HBED	
CNC(=O)CNC(=S)NN=C[C@H]1CCCN(C(=O)CNC(=O)OC(C)(C)C)C1	794510042	JBBYBDXGOGFAEQ-GFCCVEGCSA-N	414.532	-0.054	30	20	HBED	
N#Cc1ccc(NCCNC(=O)C(=O)NCCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)nc1	808470510	BHMCBUVRVPCAOP-OTRWWLKZSA-N	422.445	-0.595	30	20	HBED	
C=CCNC(=O)NC(=O)[C@@H](C)OC(=O)C1CCN(c2ccc3nnnn3n2)CC1	904574679	WDTAHXOLAVZOHG-LLVKDONJSA-N	402.415	-0.321	30	20	HBED	
N#Cc1ccsc1N1CC[C@H](N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)C1=O	1652851179	YFQJQYXWLSNEHW-ZNMIVQPWSA-N	410.521	-0.188	30	20	HBED	
N#C[C@@H]1CN(c2nnc(Cc3ccncc3)n2C[C@]2(O)CCS(=O)(=O)C2)CCO1	1771537498	PEEBCYQYXWTNNR-CRAIPNDOSA-N	418.479	-0.458	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CC[C@@]2(C1)CN(C(=O)Cn1ccncc1=O)CCO2	1779139621	VWDZFRFSTZLPLZ-OJJSKHJLSA-N	413.434	-0.215	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@]2(CN(C(=O)CCc3nc(N)n[nH]3)CCO2)C1	1781395453	AYMFRTQMFPNWIF-UGSOOPFHSA-N	407.475	-0.050	30	20	HBED	
CC(C)(C#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc4n(n3)CCNC4=O)[C@H]2C1	1786258191	FRSJWJFRQOINOR-XEZPLFJOSA-N	414.466	-0.230	30	20	HBED	
C[C@@H](Nc1cccnc1)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21	1786865361	DLTSBGPQKFIQRO-OHFALNGGSA-N	400.435	-0.050	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC3(O)CCCCC3)[C@H]2C1	1788637278	MITRJSNTADPOEE-ULQDDVLXSA-N	402.447	-0.247	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3cnnn3)C[C@@H]21	1789890608	WGDDSERHWIZCSF-KKUMJFAQSA-N	406.443	-0.838	30	20	HBED	
COc1ccc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)cc1O	1792730387	SGRPIPYGSIXAKP-VTEUUUEMSA-N	402.403	-0.379	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc2c(n1)OCCO2	1796283050	BFAKEASCBNBGDY-DPIQGUFMSA-N	401.375	-0.856	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)ON=C(C)C)C2	1797587816	NWUMUYLQVVMCHM-HAFSJTIUSA-N	414.459	-0.559	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1=NN(C)C(=O)CC1)C2	1799390378	NIHRZGGOOOODBT-ZJOBFFGXSA-N	407.471	-0.015	30	20	HBED	
O=C(C/N=C/c1ccco1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN(CCO)CCO	1801736009	RAPGOYUDLQPFDB-XJZLKLOZSA-N	406.483	-0.377	30	20	HBED	
N#Cc1ccccc1OCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1nccn1)C2	1801991738	LEDAQLUAKKIUEW-CWPLJXCYSA-N	410.434	-0.182	30	20	HBED	
C[C@H](S)C(=O)NC[C@@H]1CCN(C(=O)CN2C(=O)CNC2=O)[C@H]1c1cccnc1	1813034924	BAEPOFNYZWISMT-RBOXIYTFSA-N	405.480	-0.043	30	20	HBED	
NC[C@H](N)C(=O)N[C@H]1CCc2nc(NC(=O)/C=N/O[C@@H]3CCCCO3)sc2C1	1819898478	KVJVBGAKVCUIKP-XDQWTVINSA-N	410.500	-0.130	30	20	HBED	
O=C(O)C#CC(=O)Nc1cc([C@H]2CCCCN2C(=O)CN2CC(=O)NC2=O)[nH]n1	1822197310	MZRNAWDQGBROQP-LLVKDONJSA-N	402.367	-0.958	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1CC(O)C1)CCO2	1830586903	ZYUNOCRYWUQMGE-ALLBUHFWSA-N	410.467	-0.277	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3nc(C)cc3C)C2)C1	1831386301	DVRYIJGMYZMFLK-RXVVDRJESA-N	418.494	-0.005	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ncnn3C)CCO2)C1	1833844697	ZLKHIVXTTDTUIJ-KDOFPFPSSA-N	408.459	-0.314	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1C[C@H](O)CN1)CCO2	1839078340	NHTNZTWTYUBVDG-IPJJNNNSSA-N	413.474	-0.783	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CCN3CCOCC3)C2)C1	1840167367	MHVLVZYESXSYBS-OAQYLSRUSA-N	407.511	-0.031	30	20	HBED	
C[C@@H](NS(C)(=O)=O)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	47827840	XLAIQHDVPFRHEN-GFCCVEGCSA-N	400.482	-0.671	30	20	HBED	
Cc1ccc(NC(=O)C(=O)N(CCC#N)CCN2CCOCC2)cc1S(N)(=O)=O	446522783	LXFNNYCWBXPIAI-UHFFFAOYSA-N	423.495	-0.345	30	20	HBED	
CCCCn1c(N)c(N(CCOC)C(=O)CN2CCOC[C@@H]2C#N)c(O)nc1=O	471227890	UGTOZVVJTHVIRE-ZDUSSCGKSA-N	408.459	-0.465	30	20	HBED	
CNS(=O)(=O)C[C@H]1CCCN1C(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1	482859849	OOBATGOKGJEYHE-GXTWGEPZSA-N	414.509	-0.235	30	20	HBED	
N#CC(C(=O)N1CCCC1)=c1sc(=Cc2cccc(F)c2)c(=O)n1CC(N)=O	524282016	MAIMNUXBCKBAGT-UHFFFAOYSA-N	400.435	-0.340	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC[C@@H](CNS(C)(=O)=O)C3)CC2)o1	533358491	RUTDPXMFGFUEGR-HNNXBMFYSA-N	424.527	-0.236	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)N2CC[C@H](Oc3ccc(C#N)cn3)C2)n(C)c1=O	552903902	HDTBICAOSXFKTQ-ZDUSSCGKSA-N	409.406	-0.620	30	20	HBED	
CN(C)CCNC(=O)C1CCN(C(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)CC1	557359551	KPYFBDSOEGKKPS-UHFFFAOYSA-N	417.514	0.365	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NCc2ccnc(OCCN(C)C)c2)C1=O	564111495	ZIGCPCBNBOHLFI-INIZCTEOSA-N	403.483	-0.117	30	20	HBED	
N#CC(C(=O)N1CCCC1)=c1sc(=Cc2ccc3c(c2)CCO3)c(=O)n1CC(N)=O	608911276	YFFXMEHODSTSIK-UHFFFAOYSA-N	424.482	-0.545	30	20	HBED	
N#Cc1cccc(OCC(=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)c1	736167057	MHBICTPUZQCPEP-MRXNPFEDSA-N	420.491	-0.615	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)N2CCN(CC)CC2)sc(=Cc2cnn(C)c2)c1=O	837286175	SYLIKOWMGNPFBN-UHFFFAOYSA-N	412.519	-0.504	30	20	HBED	
C=CCNC(=O)NC(=O)COC(=O)Cc1cc(F)c(OC)c(S(N)(=O)=O)c1	915544498	FVYGULAQTDXRGD-UHFFFAOYSA-N	403.388	-0.421	30	20	HBED	
C=CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H](NS(C)(=O)=O)C1	1332145857	UWHWMAVMPUJNQE-CHWSQXEVSA-N	403.530	-0.116	30	20	HBED	
CN1CC[C@@H](N2CCC(NC(=O)CNS(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O	1467864843	WPMDHVRBQCZIBC-QGZVFWFLSA-N	419.507	-0.352	30	20	HBED	
C[C@H](NC=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC3(O)CCCCC3)[C@H]2C1	1788637748	WESSZNUIWAXIKV-XSLAGTTESA-N	405.495	-0.201	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cccc(-n4cncn4)c3)[C@H]2C1	1790248732	IDRLSCIDSKGFHN-SZMVWBNQSA-N	423.429	-0.051	30	20	HBED	
COC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1	1791078007	PIASSSUCSAZRNO-KSWRQPAISA-N	418.446	-0.191	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(O)n(C)n1	1794325644	AMDXFNIBSLUALY-FVCICTRLSA-N	406.439	-0.162	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(Cl)c2nncn2c1	1797692170	SXQKYFCDERGZRL-DRXBFXEBSA-N	417.809	-0.326	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](O)N1CCOCC1	1797810585	YPKCVWGHSOGVQC-FDQIELQPSA-N	412.487	-0.973	30	20	HBED	
C[C@@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](O)CNC(=O)OC(C)(C)C)C2	1800981219	KWTSCYDMJYJCPJ-RKQHYHRCSA-N	417.528	-0.220	30	20	HBED	
C#CCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)NC(=O)c1cnccn1)C2	1800995469	LDXHJPAQMQPBSO-GGXPGOJBSA-N	413.478	-0.012	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1810094816	NAJFUDJAFUAPOC-FDQGKXFDSA-N	418.406	-0.760	30	20	HBED	
CC(C)(C#N)C(=O)N1CC[C@H](CNC(=O)CN(CCO)CCO)[C@H]1c1cccnc1	1812711849	DMFXCJGUKYFPKA-IEBWSBKVSA-N	417.510	-0.076	30	20	HBED	
N#CCC(=O)N1CC[C@]2(C1)CN(C(=O)C(O)O)CCN2C(=O)OCc1ccccc1	1828523335	NAWTYZISMLGJOF-FQEVSTJZSA-N	416.434	-0.337	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCSCC3)CCO2)C1	1829717254	SEBAFKBJQBBHSD-RHSMWYFYSA-N	403.570	-0.190	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cnco1)CCO2	1831924337	DPCALMGCIHZHPN-ZRHASKPBSA-N	404.423	-0.397	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3c(F)c(C)nn3C)CCO2)C1	1833702565	DOHQSBFZVILQKT-MGPUTAFESA-N	422.457	-0.024	30	20	HBED	
C[C@H](NC(=O)c1ccccn1)C(=O)N1CCOC[C@@]2(CN(C(=O)CC#N)CCO2)C1	1834767448	QTFKTOISACWSHJ-MGPUTAFESA-N	415.450	-0.430	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](O)N1CCOCC1)CCO2	1837523758	YUOKMYKZUCTVDO-CTNGQTDRSA-N	423.510	-0.713	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H]4CNC(=O)C4)C3)C2)cc1	1838953038	NVEUOCDYZHZMGW-LAUBAEHRSA-N	412.446	-0.236	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CNCP(=O)(O)O)C2)C1	1839841507	YGSZFSSWQLSPMX-PBHICJAKSA-N	419.415	-0.620	30	20	HBED	
CC(=O)O[C@H](C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)C(C)C	1840042410	TZNYUPDQSTXFQK-PKOBYXMFSA-N	410.423	-0.882	30	20	HBED	
Cc1cc(S(=O)(=O)NCCNS(=O)(=O)N2CCO[C@@H](C#N)C2)c(C)s1	409494146	NCEGFDFXQPHXMP-LBPRGKRZSA-N	408.527	-0.298	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C(N)=O)cc2)C1=O	410112930	LEDXVVXAJSWVEU-IUODEOHRSA-N	408.480	-0.302	30	20	HBED	
Cc1nn(C)c(N2CCN([C@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)CC2)c1C#N	472153825	JWVBBSOAPARQSL-HUUCEWRRSA-N	408.528	-0.244	30	20	HBED	
CNS(=O)(=O)C[C@@H]1CCCN1C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	488863543	YAWMZLGHVDLKTN-AWEZNQCLSA-N	414.509	-0.281	30	20	HBED	
Cc1cc(=NC(=O)CCC(=O)N=c2ccc3c([nH]2)n(C)c(=O)n3C)[nH]n1CCC#N	504133352	ZPMRYJVTKLNHPQ-UHFFFAOYSA-N	410.438	-0.108	30	20	HBED	
CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)C(=O)NCCn1cnc(C#N)n1)CC2	508365152	RKRXXLIYHHLXCE-UHFFFAOYSA-N	417.451	-0.847	30	20	HBED	
COCCN(C(=O)CN(C)CCCc1[nH]nc(N)c1C#N)[C@@H]1CCS(=O)(=O)C1	534835082	HXUNMWOAIXSIML-CYBMUJFWSA-N	412.516	-0.610	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)N3CCN(C(=O)CO)CC3)n2)c(F)c1	542065487	HFAUKUBREUBVCR-UHFFFAOYSA-N	400.370	-0.515	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(CN(C)C)cc2)CC1	550479023	PQLZJROJMGZUDL-UHFFFAOYSA-N	401.511	-0.189	30	20	HBED	
COCCO[C@H]1COCC[C@H]1NC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1	567018042	MNNIPFZGIVANLZ-SJORKVTESA-N	417.466	-0.461	30	20	HBED	
N#CCCNS(=O)(=O)c1ccc(C(=O)NCCN2CCS(=O)(=O)CC2)cc1	603892611	RJPNRRPIJAVFJN-UHFFFAOYSA-N	414.509	-0.661	30	20	HBED	
CN(CC(=O)NCCCN1CCC[C@H](C(N)=O)C1)S(=O)(=O)c1ccc(C#N)cc1	609077678	NTIFXYUFELFUQP-INIZCTEOSA-N	421.523	-0.118	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)N[C@@H](C)COC)sc(=Cc2cnn(C)c2)c1=O	725764529	XBAXTPKMDNOVOU-ZDUSSCGKSA-N	419.507	-0.666	30	20	HBED	
CCN(CC)CC(=O)N1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	728881328	ZMHNFNDTBFQHNP-UHFFFAOYSA-N	421.523	-0.262	30	20	HBED	
C[C@H](ON=C(N)c1ccc(CN2CCOCC2)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1	733305635	FGMYKOONPKNDAB-WMLDXEAASA-N	424.523	-0.153	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)CC1	735923197	OVPZTVGFXRVSNU-UHFFFAOYSA-N	421.523	-0.304	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H](CNS(N)(=O)=O)C2)c1	739695677	BAYPRKWBWAQBEM-ZDUSSCGKSA-N	414.509	-0.757	30	20	HBED	
COC(=O)C[C@H](NC(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21)C(=O)OC	742512894	XMOFCOPVWQOXFD-PWSUYJOCSA-N	411.436	-0.275	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2cnn(CCOC)c2)c(=O)n1-c1ccccc1	743725188	HRNPPYXQFUCBFM-UHFFFAOYSA-N	409.471	-0.009	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cccc(OCC(=O)O)c1	771890999	QMUXXAWGJJXTPP-UHFFFAOYSA-N	410.408	-0.750	30	20	HBED	
CNC(=O)C[C@H]1S/C(=N/CCc2ccccn2)N(CCN2CCNC(=O)C2)C1=O	781104103	KYEPVJQHURBDPL-DPFXTCQJSA-N	418.523	-0.508	30	20	HBED	
C#CCN=c1nc(N2CCC[C@H](OCCO)C2)[nH]c(N2CCC[C@@H](OCCO)C2)n1	804461640	ODFHNJPQCOIXGB-CALCHBBNSA-N	420.514	-0.706	30	20	HBED	
COCCNC(=O)[C@H](C#N)C(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1	921133690	WYFULIBTGCHZPG-GFCCVEGCSA-N	400.482	-0.163	30	20	HBED	
COCCN(CCC#N)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H]1COCCO1	1519164328	JALGZUOAMWZWSL-HUUCEWRRSA-N	413.500	-0.038	30	20	HBED	
CCS(=O)(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N(C)C[C@H](C)C#N	1710872546	YEYLSPQTZGIDQI-VXGBXAGGSA-N	406.534	-0.081	30	20	HBED	
CC(=O)N/C(=C\c1ccco1)C(=O)N1CC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1781866429	JOAVWWKMMVJMSP-VZEGMYIASA-N	415.402	-0.326	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](COC)NC(C)=O)C[C@@H]21	1784484635	FCBJTSSRDFFPNA-QSGXVVIFSA-N	409.483	-0.845	30	20	HBED	
Cn1nncc1C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C(C)(C)NCCC#N)C[C@@H]21	1785466073	XBIROXPWWNTXIF-DZKIICNBSA-N	403.487	-0.310	30	20	HBED	
C=C1CC(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CS(=O)(=O)N2CCCC2)C3)C1	1792440612	IJLQKVCLPZSXQJ-ALXJQNPVSA-N	411.524	-0.032	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1CC1)[C@H]1SC(=N)NC1=O	1793259263	SGSSNQRLHFDUNK-LLKOPVJYSA-N	404.492	-0.208	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNCP(=O)(O)O	1795519359	SWOCIQNAWLFQDY-ZMJPVWNMSA-N	409.445	-0.745	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CC#N)C2	1795894925	HNCQDFIQDJIHIR-PFFSRIRZSA-N	422.482	-0.140	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@@](C)(O)CC(=O)O	1801001704	FJQZDHQLYNEBOD-GZAURTEUSA-N	423.466	-0.950	30	20	HBED	
Cc1cn(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@@H](S)C(C)C)C3)c(=O)nc1O	1801969860	OWRXGQKPDNIENK-XRGAULLZSA-N	424.523	-0.199	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cnc(O)nc1O)CC2	1825665354	HPRXJXQTYYGOPQ-ZETCQYMHSA-N	403.376	-0.342	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H]4CCCS4(=O)=O)C3)C2)C1	1829671696	FILFMQBXHKKLPT-LPHOPBHVSA-N	412.508	-0.014	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cncnc3C)C2)C1	1831396964	UBPUKRLQLGBTFP-UZLBHIALSA-N	402.451	-0.107	30	20	HBED	
C=CCCc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)CN)CCO3)C2)c(O)n1	1835545355	BXXURZQKALJXSK-FQEVSTJZSA-N	404.467	-0.066	30	20	HBED	
Cn1ccnc1C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835673171	XYRFLIHPCQSGNS-FQEVSTJZSA-N	418.498	-0.228	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3cncn3)CCO2)C1	1836137491	NBFULKXTXGEVEN-LJQANCHMSA-N	421.454	-0.756	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)N3C[C@H]4C[C@H]4C3)CCO2)C1	1837277796	AFRZXFHRAXNHFR-CXRJOHDQSA-N	419.522	-0.179	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1	1838428225	MTNJMXUFXOCYED-AWEZNQCLSA-N	405.451	-0.236	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)C3CC(O)C3)C2)C1	1839173170	CPHDAIKBQSCZBE-ALLBUHFWSA-N	410.467	-0.277	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)N3CCN(C)CC3)C2)C1	1840168950	AHNPCIPDSDFZTH-UGKGYDQZSA-N	420.554	-0.118	30	20	HBED	
C=CCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)[C@@H]3SC(=N)NC3=O)C2)C1	1840173157	FQXUQSKFIVDRSG-UVBSCNOISA-N	410.496	-0.179	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)CCn4ccnn4)C3)C2)CCC1	1840815856	KCOLRXWHOAJFPN-IBGZPJMESA-N	402.455	-0.182	30	20	HBED	
Cn1c(N2CCC(NS(=O)(=O)c3cccs3)CC2)c(C#N)c(=O)n(C)c1=O	30772802	DQRLPHSNGBBVNP-UHFFFAOYSA-N	409.493	-0.036	30	20	HBED	
C[C@@H](C#N)CN(C)C(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	429596310	XPVHQBNMCCHVFW-JSGCOSHPSA-N	424.479	-0.012	30	20	HBED	
N#Cc1ccc(N2CC[C@H](N3CCN(C(=O)CN4C(=O)CCC4=O)CC3)C2=O)cc1	436215606	DNYYMZWTZSZKAB-KRWDZBQOSA-N	409.446	-0.043	30	20	HBED	
COCCCn1ccc(NC(=O)C(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)n1	465418949	DVUJJFITPIPHNQ-CQSZACIVSA-N	412.454	0.257	30	20	HBED	
N#Cc1ccc(N2CCC[C@H](N3CCN([C@@H]4CS(=O)(=O)C[C@H]4O)CC3)C2=O)cc1	492970089	ABQSHLQICZRQAI-IPMKNSEASA-N	418.519	-0.171	30	20	HBED	
CC1CCN(S(=O)(=O)c2ccc(NC(=O)C(=O)NCC(=O)NCC#N)cc2)CC1	508995093	GCYKATMZHHWXKM-UHFFFAOYSA-N	421.479	-0.198	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccc(C(=O)NCC)c2)CC1	530921479	WPLHCHHYSNUCSD-UHFFFAOYSA-N	401.467	-0.179	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1	537151357	DYTGNYBPOICJFT-RRCSTGOVSA-N	400.439	-0.193	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN(C(=O)[C@@H]3CCCN3C)CC2)CC1	539248889	GBFCYMYZIWYDRI-OALUTQOASA-N	404.559	-0.083	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)CC1	562771854	WWRQOFXFERNVMB-LJQANCHMSA-N	413.522	-0.177	30	20	HBED	
C#CCNC(=O)CN1CCN([C@@H](C)C(=O)Nc2cccc(S(N)(=O)=O)c2)CC1	728573163	SOQSCBAFWITOFQ-AWEZNQCLSA-N	407.496	-0.972	30	20	HBED	
C#CCOc1cccc(NC(=O)C(=O)NCCC(=O)N[C@H]2CCS(=O)(=O)C2)c1	731124879	PKJIOFFBZGCSKJ-AWEZNQCLSA-N	407.448	-0.553	30	20	HBED	
CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)NCC#N)n2C	731233073	DFPVHZQVDCNADK-UHFFFAOYSA-N	407.452	-0.061	30	20	HBED	
N#C[C@H](C(=O)Cn1c(O)nc2ccccc2c1=O)C(=O)N1CCS(=O)(=O)CC1	732907908	GCFNASIHYSZMQV-GFCCVEGCSA-N	404.404	-0.932	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@@H](C)C(=O)Nc2cccc(C(=O)NC)c2)CC1	761031828	DGYMBSXZVFXXCD-AWEZNQCLSA-N	407.496	-0.542	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cnn(CC(F)F)c2)c(=O)n1CCOC	814249138	IACIGOJQKJWPCX-UHFFFAOYSA-N	423.445	-0.177	30	20	HBED	
C[C@@H](CC(=O)N(C)CCNS(C)(=O)=O)/N=C1/NS(=O)(=O)c2ccccc21	1329699123	UYZBLNDPUQTOOD-NSHDSACASA-N	402.498	-0.489	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H](C)ON=C(C)C)CCO2	1778788428	YXXYGCJYXQNCNI-LBTNJELSSA-N	414.459	-0.318	30	20	HBED	
CC#C[C@@H](CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(O)O)c1ccc(O)cc1	1792800575	RJKUYLHYZFEZIC-GGXPGOJBSA-N	402.447	-0.211	30	20	HBED	
N=C(N)SCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1795505606	SZJIMSMOEVWYKH-IVWATFPQSA-N	413.500	-0.268	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)C#CC(=O)O)CC2	1820201694	UDRXUWHMKLVOBC-JQWIXIFHSA-N	408.436	-0.706	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(O)n(C)n3)CCO2)C1	1833407014	DGEUIOOJQWSPMU-MGPUTAFESA-N	422.482	-0.231	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cnccn1)CCO2	1833971129	KUQCFYLHOJCSRD-HZQHCPKGSA-N	415.450	-0.595	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@]2(C1)CN(C(=O)Cc1cc[nH]n1)CCO2	1839721341	FGURAPQORQVBDW-CCULFSDZSA-N	418.498	-0.120	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCC1CN(S(C)(=O)=O)C1	428165335	ZGFJIPYOOPIPCG-NSHDSACASA-N	400.482	-0.767	30	20	HBED	
N#CC1(CS(=O)(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)CCCCC1	460467303	HRVJIFMREGIMJK-UHFFFAOYSA-N	412.512	-0.207	30	20	HBED	
Cn1cnc(S(=O)(=O)NCC(=O)N2CCN(Cc3ccccc3)[C@H](C#N)C2)c1	503688281	PKGGSOYNKWLOOD-MRXNPFEDSA-N	402.480	-0.065	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCCC[C@@H]2C(=O)OCC)c1=O	504911247	CMOBALXFWFTINF-CQSZACIVSA-N	406.439	-0.512	30	20	HBED	
CCN(CCNS(=O)(=O)N(C)[C@H](C)CC#N)S(=O)(=O)N(C)[C@H](C)CC#N	509241214	SZXWIKIFGHVHKF-ZIAGYGMSSA-N	408.550	-0.145	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)NC[C@@H]1CCN(S(C)(=O)=O)C1	510333884	BDMZITADRAMMJF-KBPBESRZSA-N	407.500	-0.150	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@@H](O)[C@@H]2CCOC2)cc1	523069596	LWWZFVIVMFWPOZ-CZUORRHYSA-N	411.480	-0.055	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCCOC[C@@H]3CCCO3)CC2)c1C#N	552691505	UNJPAFGLNSOMSP-HNNXBMFYSA-N	404.471	-0.439	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cc(Cl)cs2)c(=O)n1CC(N)=O	556051156	HGMGUESTQWLQNW-UHFFFAOYSA-N	408.892	-0.085	30	20	HBED	
Cc1nc(S(=O)(=O)N2CCN(C(=O)NC3CCN(CC#N)CC3)CC2)cn1C	610810683	RTAXBIUUEYXTNB-UHFFFAOYSA-N	409.516	-0.268	30	20	HBED	
C[S@@](=O)CCN1CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1	741288228	DYYHUYZJZUTVPV-AREMUKBSSA-N	412.537	-0.362	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)OCc2nc(CS(C)(=O)=O)no2)cc1	744633283	HJPWWTMMQPDFAK-UHFFFAOYSA-N	413.433	-0.117	30	20	HBED	
C[C@@H](O)c1cn(C2CN(C(=O)CC/N=C3/NS(=O)(=O)c4ccccc43)C2)nn1	779567250	NFUUMVKGMZVLTR-LLVKDONJSA-N	404.452	-0.157	30	20	HBED	
Cn1[nH]c(C2CCN(C(=O)C/N=C3/NS(=O)(=O)c4ccccc43)CC2)nc1=N	819599813	CEHLDMHQVUMBHF-UHFFFAOYSA-N	403.468	-0.328	30	20	HBED	
C=CCNC(=O)[C@@H](C)NCc1cn(C2CN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C2)nn1	1105288711	SOOGGXPZAKQTCZ-XTENKEOPSA-N	400.483	-0.135	30	20	HBED	
CNS(=O)(=O)CCn1c(Cn2nc(C)cc2C)nnc1N1CCO[C@H](C#N)C1	1767857525	XWZSLZNMBNSGKE-CQSZACIVSA-N	408.488	-0.582	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1CC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1779070862	YZRCBCWPEIPIMY-HNAYVOBHSA-N	407.423	-0.385	30	20	HBED	
N#Cc1cccc(C(=O)N2CC[C@]3(CN(C(=O)CNCP(=O)(O)O)CCO3)C2)c1	1780600343	TYHRQHYHTOXLSS-SFHVURJKSA-N	422.378	-0.273	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@H]1CC(c3ccccc3)=NN1)CCO2	1783566306	SPHUIGVQTNLKFQ-UTKZUKDTSA-N	410.430	-0.330	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)CNC(=O)C(F)(F)F)C2)C1	1783976152	SGKCQFRSDXTSES-BLLLJJGKSA-N	405.373	-0.467	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](O)NC(=O)OCC)[C@H]2C1	1788469912	RKSASUZOGVBIFO-BWJWTDLKSA-N	411.455	-0.931	30	20	HBED	
O=C(C#CC1(O)CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3ccnn3)C[C@@H]21	1788631665	SSTZPQWGGBBGNE-BZSNNMDCSA-N	415.494	-0.044	30	20	HBED	
C#CCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CCc2nc(O)nc(O)c2C1	1794114007	QVKUSOPIMPJUSI-ZUMXRPEOSA-N	414.462	-0.004	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)NC(=O)NCC)C2	1797713542	RTEKZLSLAWFEOK-QMHWVQJVSA-N	410.515	-0.143	30	20	HBED	
C=CCC(F)(F)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](O)NC(=O)OCC)C2	1800547039	SCFNGPQIMWRGSO-YVECIDJPSA-N	405.398	-0.148	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC[C@@H]1c1cc(NC(=O)CNC(N)=O)n[nH]1	1823535707	UIYUCQYVCAAMAM-FMFIFOJESA-N	403.443	-0.072	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccnn3C)C2)C1	1829764745	UJGGXHFKHGDBRL-BBIZLLLXSA-N	417.466	-0.652	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)S)C2)C1	1831328336	GEYKFXZUYZSOHT-DVOMOZLQSA-N	423.557	-0.911	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3)C2)C1	1831406460	QLWMRVDVMYVOCB-JXFKEZNVSA-N	409.483	-0.296	30	20	HBED	
N#CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(F)(F)C(F)(F)C(=O)O)CCO2	1832247686	OPAQNMJHNDJIJE-CYBMUJFWSA-N	411.308	-0.288	30	20	HBED	
Cn1ncnc1C(=O)N1CCO[C@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1833842798	ZQNVGXIPHRHIHI-SVRLSDIQSA-N	416.438	-0.403	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCSC(=N)N)CCO2)C1	1835644098	SRKUMDSLZJEUCE-KDOFPFPSSA-N	412.512	-0.502	30	20	HBED	
CN1CCN(CC(=O)N2CCO[C@]3(COCCN(C(=O)C(C)(C)C#N)C3)C2)CC1	1836666017	OGYRFEXQAVQCBV-HXUWFJFHSA-N	407.515	-0.760	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@@H](O)NC(=O)OCC)CCO3)C1	1837202394	TYELUXHYANJYGU-DNVCBOLYSA-N	411.455	-0.527	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CC[C@H](N)C(N)=O)C2)C1	1837305850	KYLPCCQNFJSJHL-LLGFUMIMSA-N	422.526	-0.196	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3=NNC(=O)C3)C2)C1	1839227447	QXWOFQIAZYZJTM-UGSOOPFHSA-N	409.443	-0.880	30	20	HBED	
CCNC(=S)NCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)S)C2)C1	1839655786	QJGYJGRVGPOAPT-LRDDRELGSA-N	404.558	-0.755	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840816057	NKAXKBOYGSTMSH-ICSRJNTNSA-N	423.466	-0.248	30	20	HBED	
CCN(CCC#N)C(=O)CN(CCO)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	52486274	XITUDLDPDCGSMY-UHFFFAOYSA-N	414.466	-0.272	30	20	HBED	
CNC(=O)N[C@H]1CCN(C(=O)C(=O)N[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)C1	521103035	TVYMSNQVVPQIOU-HOCLYGCPSA-N	412.450	-0.300	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)CCO1	549986727	FDHLABIXMCLHBJ-CYBMUJFWSA-N	409.424	-0.178	30	20	HBED	
Cc1nsc(N2CCN(CC(=O)c3c(N)n(C)c(=O)n(C)c3=O)CC2)c1C#N	554953070	UHQJVDZPYYQMIQ-UHFFFAOYSA-N	403.468	-0.692	30	20	HBED	
C=C(C)Cn1c([C@H]2CCOC2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1	558993408	ZGXMJTMFLWWCRN-INIZCTEOSA-N	418.498	-0.135	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc([S@](C)=O)c(F)c2)CC1	561011584	RPANPDNNBYPFHV-NDEPHWFRSA-N	410.471	-0.052	30	20	HBED	
COCCCS(=O)(=O)N1CCN(CCS(=O)(=O)c2ccc(C#N)cn2)CC1	567079425	HXFURDGKWYRRCW-UHFFFAOYSA-N	416.525	-0.289	30	20	HBED	
CCN1C(=O)[C@@H]2CN(CC(=O)N3CCN(c4oc(C)nc4C#N)CC3)CCN2C1=O	610616212	YSOWRTXTXDXBHE-HNNXBMFYSA-N	415.454	-0.528	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)NCCN/C(O)=C2/N=CC=CC2=O)cc1	731863489	XIMPPPIRJJRGIT-VLGSPTGOSA-N	402.432	-0.146	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)NC[C@H]2CCC[C@]23NC(=O)NC3=O)cc1	744625259	NAXSTTMUAIPQFD-ACJLOTCBSA-N	404.448	-0.294	30	20	HBED	
N#CC1(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)CCC1	784200075	MWRBVGPZCXCFHT-UHFFFAOYSA-N	420.447	-0.474	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NCC(=O)NCC#N)c1	807401512	QDCDITRNAHYTDH-HYARGMPZSA-N	420.451	-0.806	30	20	HBED	
C[C@H](OC(=O)CNS(=O)(=O)c1cccc(C#N)c1)C(=O)N(C)CC(=O)NC1CC1	913301335	UHNNABXQVPEXMF-LBPRGKRZSA-N	422.463	-0.495	30	20	HBED	
C#CCNC(=O)CC(=O)N1CC2(CC[C@H](CNC(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)O2)C1	1068596868	IYERGLFPKWCLMR-TVRAHDOYSA-N	401.463	-0.575	30	20	HBED	
CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCO[C@@H](C#N)C3)n2CC(F)(F)F)C1	1770349881	JEMHKRZRZYCSJP-WDEREUQCSA-N	424.405	-0.098	30	20	HBED	
N#C[C@H]1CN(c2nnc(Cc3cccnc3)n2C[C@@]2(O)CCS(=O)(=O)C2)CCO1	1771537393	NLHFKFHGLGPMTR-YJBOKZPZSA-N	418.479	-0.458	30	20	HBED	
C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ccc(CS(C)(=O)=O)nc3)C[C@@H]21	1790790589	OAZABOVDSSEAQE-XIRDDKMYSA-N	405.476	-0.147	30	20	HBED	
COC(=O)[C@H]1CC=CC[C@H]1C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1	1791078008	PIASSSUCSAZRNO-QEOTZNIISA-N	418.446	-0.191	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccn(CC)n1)C2	1792485908	UUBOEPMOHQCYIT-XOGJXXCJSA-N	401.467	-0.035	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnc3ncccn13)C2	1792489154	KJVGFVMDJLZABN-KQLJBOCNSA-N	424.461	-0.209	30	20	HBED	
CC(C)(C)OC(=O)NC[C@@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1CC1	1793258372	ASEZFSYJISVSIJ-KYHPRHEASA-N	421.494	-0.125	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1CCN(C)CC1)C2	1793356146	ZMJIXSLTTORSGU-FTEYMNFISA-N	408.543	-0.195	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1cc([N+](=O)[O-])cn1	1794000684	IFQYXXJFJFWKRW-ZJOBFFGXSA-N	407.427	-0.028	30	20	HBED	
N#Cc1ccc(CCC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CN2CCNC2=N)cc1	1795577467	BUFCIPZMENVVPT-RMFSNUHRSA-N	424.505	-0.080	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CC(=O)N(C3CCCC3)C1)C2	1800774362	XBOJOFOCSSHOAD-CJXDPKRBSA-N	417.462	-0.545	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccc(-n3cncn3)c1)C2	1800779705	SWQKKDGWERNWDP-CCWDJLKJSA-N	409.402	-0.442	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCCC[C@H]1c1cc(NC(=O)CN(CCO)CCO)n[nH]1	1822022662	HYNXIQFERYLKDH-RDJZCZTQSA-N	421.498	-0.273	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)CN4CCN(C)CC4)C3)C2)C1	1829668762	BTCIOEPJVROAGN-NRFANRHFSA-N	406.527	-0.344	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)NC(C)=O)C2)C1	1831413215	QLFLIQHPUGWBKO-OXJNMPFZSA-N	411.499	-0.050	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC1CCN(C2CCN(C(=O)C3CN(C)C3)CC2)CC1	1833076169	CXIKMSJRSLZZQS-PLNGDYQASA-N	417.554	-0.022	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)CNC(=O)N(C)C)CC2)CC1	1833463931	GMRJOGJQJRSSES-INIZCTEOSA-N	421.542	-0.133	30	20	HBED	
CN(C)CC(=O)N1CCO[C@@]2(COCCN(C(=O)COc3ccccc3C#N)C2)C1	1834946278	QTJFAMPSTXJELJ-NRFANRHFSA-N	416.478	-0.045	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3cccn3)CCO2)C1	1836169556	JKDXJHHWXIQOLP-OXQOHEQNSA-N	406.483	-0.087	30	20	HBED	
C[C@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3CC3)C2)C1)N1CCN(C)CC1	1839101779	SUHRDLYBIBSQOG-GCJKJVERSA-N	418.538	-0.508	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)N(C)C)C2)C1)C(F)(F)F	1839891296	XFADFJYRRITZAU-INIZCTEOSA-N	422.404	-0.168	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCCS3(=O)=O)C2)C1	1840164352	GRZFYVSRMHKNKS-XEZPLFJOSA-N	406.526	-0.662	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)CN(C)C(C)C)CCO2	1840563368	SFCOOOACEJILFS-IZRJCCQOSA-N	422.526	-0.359	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(CCCN2C(=O)CNC(=N)N)C1	1842885238	OYVBNELDIOCLFD-ZDUSSCGKSA-N	406.487	-0.411	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NCCS(=O)(=O)N1CCSCC1	410151816	TYVNDYGYYCDUHI-UHFFFAOYSA-N	400.548	-0.939	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN3C(=O)C(=O)NC[C@H]3C2)cc1Br	433880826	SQAGBSRLQOQEDS-JTQLQIEISA-N	413.253	-0.348	30	20	HBED	
Cn1nccc1C=c1sc(=C(C#N)C(=O)N2CCCC2)n(C[C@@H]2CCOC2)c1=O	441953457	OANYYCXCQGYFAK-AWEZNQCLSA-N	413.503	-0.195	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)N2CC[C@@H](Oc3ccc(C#N)cn3)C2)n(C)c1=O	553243957	FZDUYSVLGVAYLC-CQSZACIVSA-N	423.433	-0.230	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H]2CCCn3cc(C)nc32)CC1	570547353	ZFGAZMWSPMSIIN-MRXNPFEDSA-N	402.499	-0.368	30	20	HBED	
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)Cn2cc(S(N)(=O)=O)cn2)CC1	604526536	UKIHWTVCISNSPQ-UHFFFAOYSA-N	405.440	-0.384	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(C(=O)Cc3ccc(OCC#N)cc3)CC2)CC1	732268434	GXNVOOXHLWXEDK-UHFFFAOYSA-N	421.523	-0.232	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cnc3c(c2)c(O)nc(=O)n3C2CC2)CC1	733149341	FZTSKRMZVGUPPU-UHFFFAOYSA-N	424.461	-0.271	30	20	HBED	
N#Cc1cccc(CNC(=O)COC(=O)[C@@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)c1	746570615	RQVAJCDAYGJSJV-CVEARBPZSA-N	419.459	-0.247	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NCc2ccc(N3CCC[C@@H](C(N)=O)C3)cc2)CCO1	800014335	XUOCISJYNLKHAV-NVXWUHKLSA-N	407.496	-0.053	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCC(CC(=O)N2CCN(C)CC2)CC1)[C@H]1CCCO1	809304254	GNCHGAMGGSQJMC-ZWKOTPCHSA-N	404.511	-0.314	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN(C)C[C@@H]1CNC(=O)OC(C)(C)C)[C@H]1CCCO1	809307000	XROUGPIPMYYAQP-HRCADAONSA-N	408.499	-0.049	30	20	HBED	
C#CCNC(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1	857329125	CCXQJMYEOHDECU-AWEZNQCLSA-N	421.475	-0.166	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)N1CCC(C(=O)OCC)(S(C)(=O)=O)CC1	1322592159	AZYZNGATXIKEED-UHFFFAOYSA-N	410.514	-0.261	30	20	HBED	
O=C1C[C@H](C(=O)N2CC[C@@]3(CN(C(=O)C#CC4(O)CCCCC4)CCO3)C2)CN1	1783163157	QOOZDUYAPDTBMV-HRAATJIYSA-N	403.479	-0.349	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cc3cncnc3)C[C@@H]21	1783529057	BBDXXPPVHFURJT-MHBWLJGSSA-N	413.478	-0.143	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)C[C@@H]21	1789953779	IAYNTPBTLPKZJG-QTVXIADOSA-N	423.470	-0.635	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCNC3=N)C[C@@H]21	1789955607	PJORUNGOWFVIDK-VGWMRTNUSA-N	408.503	-0.393	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)S)[C@H]2C1	1791262321	ZFOUGAUUMVKGCB-QZXGQWDYSA-N	416.496	-0.221	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccn(C)c1=O)C2	1792484205	APNMYINVTOFFTM-GZHYHUHOSA-N	414.462	-0.553	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#Cc1ccccc1)C2)[C@H](O)N1CCOCC1	1797803328	FZDQEKSMNPQSMS-TWWGPRNNSA-N	413.474	-0.722	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCN(C)CC1)C2	1799394861	YKKFJBZOWAXPJU-VXIBKDFQSA-N	409.531	-0.376	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC2(CCN(C(=O)[C@@H](N)CCC(N)=O)CC2)C1	1804853893	XCNUGTMUVYPQTD-WLMCBFPDSA-N	419.526	-0.331	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812873123	JIDGOYOKVQKWSU-XUWXXGDYSA-N	421.475	-0.144	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812881626	XKMOODOOMFNDLW-BXWFABGCSA-N	416.434	-0.674	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnco3)C2)C1	1829763061	ZMHZQSDAAAYZQY-LLHWWHOWSA-N	404.423	-0.397	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnn(C)c3C)C2)C1	1831391232	KMCSAQJYQJNDIA-UZLBHIALSA-N	404.467	-0.163	30	20	HBED	
Cc1nc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC4CC4)C3)C2)c(=O)[nH]c1C	1833386227	QTFZBSJTOPNOEY-NRFANRHFSA-N	414.462	-0.130	30	20	HBED	
N#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)CCc3ccc(O)nn3)C2)C1	1835362302	KWCWOBYYBSAFGI-IBGZPJMESA-N	403.439	-0.125	30	20	HBED	
CN(C)C(=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(CC#N)cc3)C2)C1	1835434773	MBYPCHGMYGONMJ-OAQYLSRUSA-N	414.462	-0.089	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCc1cccnc1)CCO2	1836181253	GGAHQYNTRDRRAS-HXUWFJFHSA-N	401.419	-0.441	30	20	HBED	
CC(C)(C)c1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)[nH]n1	1837993910	LSBOWOZVWBMAIV-HXUWFJFHSA-N	418.450	-0.135	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H]4CNC(=O)C4)C3)C2)c1	1838740441	LFJASESDPXKEIN-IFXJQAMLSA-N	401.423	-0.908	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(CC#N)cc3)C2)C1	1839164870	XJTURVABZIWPLU-HRAATJIYSA-N	414.462	-0.043	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccncc3=O)CCO2)C1	1839665236	RYCUEPSMCLMDND-OXJNMPFZSA-N	404.467	-0.088	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)CCN1CCN(C)CC1)C2	1841053942	SBHOAJWXTFVMBK-WAYWQWQTSA-N	403.527	-0.314	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)[C@H](COC(C)=O)OC(C)=O)C1	1844284312	NSCGLWKDAYZIQM-WLMCBFPDSA-N	421.450	-0.457	30	20	HBED	
N#CCCn1ccc(NC(=O)C(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1	444508782	VEQAGCYGMQJQRB-UHFFFAOYSA-N	424.417	0.449	30	20	HBED	
CCOC(=O)CNC(=O)[C@@H]1COCCN1CC(=O)N1CCN([C@@H](C#N)C(C)C)CC1	444605302	CXYBTAUZFJQSMU-IRXDYDNUSA-N	423.514	-0.941	30	20	HBED	
CC1(C)CN(C(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)CCS1(=O)=O	465428351	ZZYCRGCMMTYKPZ-UHFFFAOYSA-N	416.463	0.172	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCCN(C)CC(F)(F)F)CC2)c1C#N	519846739	UVRFQDNKUHROQS-UHFFFAOYSA-N	415.420	-0.141	30	20	HBED	
C[C@H]1CCCN(C(=O)C2CCN(C(=O)Cn3c(=O)c(C#N)cn(C)c3=O)CC2)C1	534243452	AERXZLMHDPZTIG-AWEZNQCLSA-N	401.467	-0.084	30	20	HBED	
N#Cc1ccc(NC(=O)C(=O)N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)nc1	550993696	WXNMXACSWBZFLH-CQSZACIVSA-N	407.452	-0.455	30	20	HBED	
CNS(=O)(=O)[C@H]1CCN(C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	578831828	BXYXGTQLHCHYCD-HOTGVXAUSA-N	405.480	-0.008	30	20	HBED	
Cc1nc(S(=O)(=O)NCCC(=O)N(CCC#N)CCN2CCOCC2)cn1C	608853511	ODJSNZSHDLUHIS-UHFFFAOYSA-N	412.516	-0.529	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cc(C)c(C)c(S(N)(=O)=O)c2)CC1	741141021	ZTCMDIWBXFRGNO-UHFFFAOYSA-N	406.508	-0.152	30	20	HBED	
C[C@H](CC(=O)NS(=O)(=O)[C@@H]1CCOC1)/N=C1/NS(=O)(=O)c2ccccc21	744137308	PMULQANNKPWTNW-GHMZBOCLSA-N	401.466	-0.261	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)N2CCC(C(N)=O)CC2)cc1	858005473	NLRJOHVDMIBBJZ-CYBMUJFWSA-N	421.475	-0.133	30	20	HBED	
Cn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cnn(C(C)(C)C)c2)c1=O	917779888	OBAQZYLXOOWEDG-UHFFFAOYSA-N	401.492	-0.240	30	20	HBED	
Cc1cc(C)n(Cc2nnc(N3CCO[C@@H](C#N)C3)n2C[C@@]2(O)CCN(C)C2)n1	1290648256	ROYBXDNYXFUJGD-QFBILLFUSA-N	400.487	-0.065	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](O)N3CCOCC3)C2)C1	1779095498	HCPWWVHDPWBVDE-RHSMWYFYSA-N	403.426	-0.322	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1nc3ccc(F)cn3n1)CCO2	1783564661	BEJKQYSYKHSRNK-SFHVURJKSA-N	401.354	-0.600	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CNC(=N)N)[C@H]3C2)c1	1786808737	XQILBVGPIFMNEE-NOLJZWGESA-N	402.430	-0.226	30	20	HBED	
CS(=O)(=O)c1cncc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C2(C#N)CC2)c1	1795409027	KHLQZSJZSBCOFS-MIFYACCESA-N	418.475	-0.008	30	20	HBED	
CN(C)C(=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1ccc(F)c(C#N)c1)C2	1795465332	LHMHPYIAYQUEHE-JLVBRIDZSA-N	402.426	-0.082	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795599112	VAHUVCAVYFQQPU-YYIAUSFCSA-N	423.514	-0.991	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C/N=C/c1ccco1	1797839968	KIDNDIFTBFYLDN-TVVPNPSBSA-N	402.451	-0.091	30	20	HBED	
N#CCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1cn2c(nc1=O)SCC2	1799073083	QWKOMRQINSKBGE-XOIINTDNSA-N	417.491	-0.215	30	20	HBED	
O=C1C[C@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C/N=C/c2ccco2)C3)CCN1	1801066908	HKLDQDHDOMJZAW-WKORZCDLSA-N	402.451	-0.186	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCC(=O)NC1)CCO2	1829946864	SRWUEUBNTZOXIG-BEFAXECRSA-N	411.524	-0.112	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCC(=O)NCCC)CCO2)C1	1831197467	YNVWNJBZBJEDDT-UWJYYQICSA-N	423.510	-0.213	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)NC(=O)C=C)C2)C1	1831396342	KEEWEDZNVYARBL-JXXFODFXSA-N	407.467	-0.828	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)CC(N)=O)C2)C1	1831403908	BADZYHNLEZAZCY-OXQOHEQNSA-N	411.499	-0.063	30	20	HBED	
Cn1cnc(C(=O)N2CCO[C@]3(COCCN(C(=O)/C=N/N4CCCCC4)C3)C2)n1	1833881398	VJKACBYRUPSCRE-QVQQHXNLSA-N	419.486	-0.643	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ncn(C)n3)C2)C1	1839174259	PFMDZGIEEJZVLJ-LJQANCHMSA-N	421.454	-0.606	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc4ccccn4n3)C2)C1	1840042934	XHJJAZXPBHEDMS-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CSc3nc[nH]n3)CCO2)C1	1840381460	KZUBGIISTDNKRR-NHYWBVRUSA-N	401.514	-0.329	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC2(CCCN2C(=O)CN(CCO)CCO)C1	1846035085	JSYAYZMCCHTUFD-UHFFFAOYSA-N	416.478	-0.573	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCC[C@@H](c3n[nH]cc3CN3CCOCC3)C2)CCO1	410411729	TUYBKVSFNUNXFZ-NVXWUHKLSA-N	424.527	-0.110	30	20	HBED	
CC(C)(C)n1cc(C#N)c(NC(=O)C(=O)N2CCC[C@@H](N3CCCS3(=O)=O)C2)n1	435222909	OOONWMMVXMFYTD-CQSZACIVSA-N	422.511	0.475	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N[C@@H]2CCC(=O)NC2=O)cc1	440516996	HYVAVJHTXGFCMD-CYBMUJFWSA-N	408.436	-0.647	30	20	HBED	
Cc1oc(NC(=O)CN2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)c(C#N)c1C	467292863	FKKKEIYZBXNWTD-UHFFFAOYSA-N	401.427	-0.331	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1	478219711	JWNCMQAGEWUVIW-HOTGVXAUSA-N	412.512	-0.904	30	20	HBED	
CN1CC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O	494509410	SLODTHZSBXPMOX-UHFFFAOYSA-N	405.436	-0.715	30	20	HBED	
N#CCNC(=O)CNC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1	511906113	MVUHOTKNDDFWEV-UHFFFAOYSA-N	405.440	-0.781	30	20	HBED	
COc1ccc(C(=O)N2CCOCC2)cc1NC(=O)C(=O)N1CCO[C@H](C#N)C1	517328977	QYCKXRDKUVZXTB-CQSZACIVSA-N	402.407	-0.143	30	20	HBED	
CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(C)c(S(=O)(=O)NCC#N)c1	521372500	TXLHXRSSITTZGO-AWEZNQCLSA-N	421.479	-0.736	30	20	HBED	
Cc1nc2n(n1)C[C@H](NC(=O)C(=O)N[C@H]1CCN(Cc3ccc(C#N)cc3)C1=O)CC2	574864518	MYQSOHJROOUMMH-SJORKVTESA-N	421.461	-0.194	30	20	HBED	
CC[C@H](C)NC(=O)CN1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	579294563	RXGQFJAPADUYRA-HNNXBMFYSA-N	421.523	-0.105	30	20	HBED	
N#CCN1CCC(NC(=O)C(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)CC1	588126981	XIJTXADVKHVWCY-UHFFFAOYSA-N	401.427	-0.257	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)C3(C#N)CCOCC3)CC2)C[C@H](C)O1	609451925	WKBBNGISCMCMMH-GJZGRUSLSA-N	400.501	-0.195	30	20	HBED	
C[C@H](C(=O)N(C)CCCc1[nH]nc(N)c1C#N)N1C(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	611405986	XCQURLVIMUQEEZ-NSAPBPOKSA-N	400.439	-0.195	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)NCCC)sc(=Cc2cnn(CCOC)c2)c1=O	743728903	RAYVEDYWJJIXLR-UHFFFAOYSA-N	401.492	-0.032	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)N2C[C@H](O)[C@H](O)C2)cc1	784912635	RVTOCEIJCUXWPE-NITXUXBRSA-N	410.452	-0.998	30	20	HBED	
CCCNC(=O)CN1CCC(NC(=O)C(=O)NCCNc2ccc(C#N)cn2)CC1	788096067	UOZXZGNWGSCUIE-UHFFFAOYSA-N	415.498	-0.412	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2cnn(CC(F)F)c2)c(=O)n1C	814250283	LXIDSPLYLGBESM-UHFFFAOYSA-N	411.434	-0.436	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(C(=O)N3CCCC3)CC2)c1=O	844258627	SSBPQZGDDXIQFO-UHFFFAOYSA-N	404.471	-0.665	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2CC(=O)NCC(F)(F)F)CCO1	1505322233	KQQRWCAFZYEKOA-NXEZZACHSA-N	401.349	-0.364	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1Cc1nnc2n1CCC2	1510190457	JULZKEOQJHEYAC-ZBEGNZNMSA-N	423.478	-0.084	30	20	HBED	
C[C@@H](C(=O)N1CCCC1)N1CCN(C(=O)CCn2cc(C#N)c(O)nc2=O)CC1	1635628271	LAKJIQXEJZMNES-AWEZNQCLSA-N	402.455	-0.634	30	20	HBED	
CN[C@H](CC(=O)N1CCO[C@@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1)C(=O)O	1779137257	KGZHOVFPJWOBLV-QJNITLFRSA-N	406.439	-0.409	30	20	HBED	
C#CC(=O)N1CCO[C@]2(CCN(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]3O)C2)C1	1781113679	FURQTHRQQKBPHY-BXTJHSDWSA-N	407.467	-0.323	30	20	HBED	
N#CCc1ccc(C(=O)N2CC[C@@]3(CN(C(=O)CC[C@@H](N)C(N)=O)CCO3)C2)cc1	1781785513	JPKNSCWPNVXOTB-DYESRHJHSA-N	413.478	-0.211	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(O)n[nH]3)C[C@@H]21	1783531318	PZLJWEMBIXBAMJ-BVZLNYOGSA-N	403.439	-0.433	30	20	HBED	
C=C(C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CC[C@@H](N)C(N)=O)[C@H]2C1)C(F)(F)F	1786892818	OJGAVGQKTUDXTI-RVMXOQNASA-N	406.405	-0.323	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(C#N)c[nH]3)[C@H]2C1	1789344648	NIQRFELNDYRDDZ-ONIAQPFYSA-N	417.466	-0.369	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C#N)c[nH]1)C2	1793313142	BPBMOYFKLDYMQH-ZIEJDFEHSA-N	423.495	-0.583	30	20	HBED	
C[C@H](S)C(=O)NC[C@H]1CCN(C(=O)CN2C(=O)CNC2=O)[C@H]1c1cccnc1	1813034921	BAEPOFNYZWISMT-GHJWDPDVSA-N	405.480	-0.043	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C(=O)OC)CC3)C2)C1	1831402238	RFTMMQXDXJUUJQ-DNVCBOLYSA-N	408.451	-0.566	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)nc(O)n3)C2)C1	1831425906	WRXASOHVHREPNH-ORAYPTAESA-N	422.438	-0.451	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)COc3cccnc3)CCO2)C1	1832671883	DCWSHUIGQOJUMT-LAUBAEHRSA-N	417.462	-0.045	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CCc3nc(O)nc(O)c3C1)CCO2	1833028889	WTPJCMGTUDQKAE-RBZFPXEDSA-N	416.434	-0.918	30	20	HBED	
N#CCCC(=O)NC1CCN(C2CCN(C(=O)C[C@H]3NC(=O)NC3=O)CC2)CC1	1834602805	QAKKTCJJDGZASM-OAHLLOKOSA-N	404.471	-0.540	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(O)no1)CCO2	1838099787	OXIVBFKBVBMRMI-ZRHASKPBSA-N	420.422	-0.691	30	20	HBED	
C[C@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1)n1ccnn1	1839709274	BTPVGQJBPSXHFZ-KUHUBIRLSA-N	413.438	-0.191	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3C(=O)CNC3=O)C2)C1	1839839360	YUVLIOUORFEQGD-LIRRHRJNSA-N	408.455	-0.793	30	20	HBED	
CC(C)(C)OC(=O)N[C@@]1(C(=O)N2CCCC23CN(C(=O)C#CC(=O)O)C3)CCOC1	1845209158	QDUHYMMQDLNDPY-FQEVSTJZSA-N	421.450	-0.038	30	20	HBED	
Cc1nn(C)c(N2CCN(S(=O)(=O)CCCS(=O)(=O)N(C)C)CC2)c1C#N	447750322	IXRNZNMMNMBVJP-UHFFFAOYSA-N	418.545	-0.667	30	20	HBED	
Cc1ccc(S(=O)(=O)N2CCOC[C@@H]2C#N)cc1S(=O)(=O)N1CCOCC1	479112941	AFFKLBYHJQZLCQ-AWEZNQCLSA-N	415.493	-0.071	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC1CCN(CC(=O)N(C)C)CC1	482154032	SIDUGLATXJHIIL-AWEZNQCLSA-N	421.523	-0.106	30	20	HBED	
Cc1ccc(C(=O)N2CCN(S(C)(=O)=O)CC2)cc1S(=O)(=O)NCC#N	524230319	KXOBAWYJBRPIGJ-UHFFFAOYSA-N	400.482	-0.486	30	20	HBED	
COC(=O)CN(CCN1CCOCC1)CC(=O)N1CCN([C@@H](C#N)C(C)C)CC1	537047863	SJSQGMMTPUAPOD-SFHVURJKSA-N	409.531	-0.514	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NCCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)C1=O	557498969	JLTZYWKHTCVUNB-QXKUPLGCSA-N	414.462	-0.845	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)Cc2c(C)[nH]c(-c3ccncc3)nc2=O)CC1	728531756	PCWIJGJJGUTAPP-UHFFFAOYSA-N	408.462	-0.424	30	20	HBED	
N#Cc1cnn(CCOC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)c1N	729808085	DXIFAMFOFZXQOE-UHFFFAOYSA-N	418.435	-0.686	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CN2CCC(NC(=O)OC(C)(C)C)CC2)CC1	769189909	WRTIJLPJNGTGGQ-UHFFFAOYSA-N	421.542	-0.131	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cnn(-c2ccccc2)c1	771896552	CDSJDCSGLRLDAL-UHFFFAOYSA-N	402.436	-0.028	30	20	HBED	
Cc1cnn(C)c1C=c1sc(=C(C#N)C(=O)C(C)C)n(CCS(C)(=O)=O)c1=O	795197096	GYVXTYWERKPMCU-UHFFFAOYSA-N	422.532	-0.276	30	20	HBED	
C#Cc1cc(F)c(NC(=O)C(=O)NCCC(=O)N[C@@H]2CCS(=O)(=O)C2)c(F)c1	802548835	YBXQUPZJVUWQTR-LLVKDONJSA-N	413.402	-0.306	30	20	HBED	
N#CCNC(=O)CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	804819633	CLOIQFCLNRTDEF-UHFFFAOYSA-N	400.844	-0.270	30	20	HBED	
C=CCCn1cc(C(=O)N2[C@H]3CC[C@@H]2C[C@@H]3NC(=O)[C@H]2CC[C@@H](C(N)=O)O2)nn1	1000438831	CRFDANMSOJOWLY-ZLTXHLNPSA-N	402.455	-0.251	30	20	HBED	
C[C@H](CC(=O)N1CCN(c2nc[nH]n2)CC1)/N=C1/NS(=O)(=O)c2ccccc21	1452540809	NFMVOJBVLJYWLM-GFCCVEGCSA-N	403.468	-0.029	30	20	HBED	
CC1CCC(NC(=O)CN2CCN(C(=O)Cn3cc(C#N)c(O)nc3=O)CC2)CC1	1584956061	IGRZVECFRVQBBJ-UHFFFAOYSA-N	416.482	-0.340	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)CCNC(=S)NC)CCO2)C1	1778971723	NWIQZFZLVSUNCT-KUHUBIRLSA-N	412.556	-0.127	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CC[C@@]2(C1)CN(C(=O)CN1CCCC1=O)CCO2	1779016951	WIPPHFNJWRFCCA-TTYLXTBDSA-N	405.499	-0.090	30	20	HBED	
N=C1NCCN1CC(=O)N1CCO[C@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1	1779136837	CVGSQWSPFWJAMU-JNQCIGHESA-N	402.455	-0.632	30	20	HBED	
N#Cc1cccc(C(=O)N2CC[C@]3(C2)CN(C(=O)[C@@H](O)N2CCOCC2)CCO3)c1	1780597778	YRLFRERCFXKAPN-CTNGQTDRSA-N	414.462	-0.348	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCN(C)CC3)C[C@@H]21	1788575605	ZJOBLMYLTXWTBP-CADBVGFASA-N	422.570	-0.213	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3C[C@H](O)CN3)C[C@@H]21	1788660262	FELQLWUDZAOEJD-ITOCOEPJSA-N	424.498	-0.782	30	20	HBED	
C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3C[C@@H](O)CN3C(=O)OC(C)(C)C)C[C@@H]21	1790793394	CNYINZSJXUBGAI-QEOTZNIISA-N	421.494	-0.030	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CN1C(=O)CNC1=O)C2	1792562077	MYOKRLXXBMSYAD-GJLBMKCESA-N	403.439	-0.965	30	20	HBED	
O=C(CS(=O)(=O)N1CCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1CC1)C2	1796436139	HHCCTGPNZXZEGK-HGKCTWBKSA-N	409.508	-0.585	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@H](CNC(=O)CN2CCOC2=O)[C@@H]1c1cccnc1	1803338255	AZMPXTDQDQRGOD-KSSFIOAISA-N	400.391	-0.372	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC2(CCN(C(=O)C3=NNC(=O)C3)CC2)C1	1804856229	XQJGAVMGNWUPBL-PLNGDYQASA-N	401.467	-0.048	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CN1CCOC1=O)CCO2	1831013696	SQORKCMMDLBPFE-GOSISDBHSA-N	413.496	-0.186	30	20	HBED	
C#CC(=O)N1CCC(N2CCC(NC(=O)[C@@H](C)[C@H]3SC(=N)NC3=O)CC2)CC1	1835114602	PJZIWUYBPHKSHM-BLLLJJGKSA-N	405.524	-0.006	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCc3nc(N)n[nH]3)CCO2)C1	1837269123	NIYWOPRPOGWFER-IFXJQAMLSA-N	422.486	-0.633	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3C=CCN3)C2)C1	1837489801	VJWSMJIUQFQWNB-AVRDEDQJSA-N	417.506	-0.331	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cncnc3C)CCO2)C1	1838089186	URSBAAPSHXNMOX-JXFKEZNVSA-N	402.451	-0.107	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1c(F)cncc1F)CCO2	1838168555	SAQYDLRHUYPBNY-GOSISDBHSA-N	409.345	-0.482	30	20	HBED	
CN1CCCn2nc(C(=O)N3CCO[C@]4(COCCN(C(=O)CC#N)C4)C3)cc2C1	1839621619	IWAHRNXNFWEUMK-FQEVSTJZSA-N	416.482	-0.298	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)/C(=C/c3ccco3)NC(C)=O)C2)C1	1839809124	FWUKPEKNXAGIOC-OWMRDYPQSA-N	401.419	-0.154	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CC3(CCCN3C(=O)C[C@@H]3NC(=O)NC3=O)C2)c1	1841961413	VKCYABLZQYLWMB-HNNXBMFYSA-N	411.418	-0.018	30	20	HBED	
COC(=O)[C@@H](O)C1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	438205778	BERDQOGRMBBTFW-WBMJQRKESA-N	409.464	-0.002	30	20	HBED	
N#C[C@H](c1ccccc1)N1CCN(CC(=O)NC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	440628960	XDXXGHOLLCFYNF-IAGOWNOFSA-N	419.507	-0.118	30	20	HBED	
N#Cc1cccc(CN2C(=O)CC[C@H]2C(=O)N2CCN(CCS(N)(=O)=O)CC2)c1	476906740	CFMLGMWPDDLURH-KRWDZBQOSA-N	419.507	-0.518	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N(C)C[C@@H](O)CN1CCOCC1	497005708	UXBKMJDIGFVOTO-GDBMZVCRSA-N	410.496	-0.623	30	20	HBED	
CC(C)n1cc(C#N)c(NC(=O)C(=O)NCCNS(=O)(=O)c2cccnc2)n1	538103721	CORGRGSLPYYKSG-UHFFFAOYSA-N	405.440	-0.236	30	20	HBED	
C[C@H](O)C[C@H]1COCCN1C(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	550222945	NCSQUYFWVBEENF-JCGIZDLHSA-N	414.462	-0.226	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2csc([C@@H](C)OC)n2)CC1	572042791	AQGVIXVBKGRURK-CYBMUJFWSA-N	409.512	-0.087	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1	582517444	OJEVMMAZWKNJFL-CQSZACIVSA-N	400.482	-0.623	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@@H](C)[C@H]3CN(C)CCO3)CC2)c1C#N	589138907	KLZBDXBBBKDYMB-GOEBONIOSA-N	403.487	-0.916	30	20	HBED	
CN1CCC[C@@H](N2CCN(C(=O)C/N=C3/NS(=O)(=O)c4ccccc43)CC2)C1	734453112	MTSNMCRFKZMONA-OAHLLOKOSA-N	405.524	-0.037	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)C1=O	757586636	FLIRLJVVWZKPHR-NEPJUHHUSA-N	405.411	-0.162	30	20	HBED	
CNC(=O)CN(C)C(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1	918428429	RURWLGSOVFOOQI-XSFVSMFZSA-N	409.468	-0.358	30	20	HBED	
CC(C)[C@@](C)(C#N)NC(=O)CN1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	920408232	JVIWFYCISFGVPM-GOEBONIOSA-N	420.557	-0.825	30	20	HBED	
COCCNC(=O)[C@@H](C#N)C(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	1263292407	FNHLISYVRSGMQZ-KRWDZBQOSA-N	422.507	-0.227	30	20	HBED	
CCN(C)C(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1515333094	UWUYUWOWUXAWAQ-LSDHHAIUSA-N	400.487	-0.116	30	20	HBED	
COC(=O)[C@@H]1CCC[C@@H](C(=O)N2CC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)C1	1783865543	CFBMQDNVAWQCCD-SXGZJXTBSA-N	406.435	-0.116	30	20	HBED	
C=CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3ccncc3=O)C[C@@H]21	1784504483	GWOILVZSADVKLU-QAETUUGQSA-N	404.467	-0.186	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3ccnn3)C[C@@H]21	1789890277	KIRLPTLNQWZMTC-JYJNAYRXSA-N	405.455	-0.233	30	20	HBED	
COC(=O)C1(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C(C)(C)NCCC#N)CC1	1795601222	VONBFXSSAYZLHN-QDMKHBRRSA-N	406.483	-0.189	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2)n1ccnn1	1800267880	PXHLURBKZFUNJC-WHJTTWIBSA-N	420.470	-0.042	30	20	HBED	
N#Cc1ccccc1OCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1c[nH]c(=O)cn1)C2	1801992049	UYNXSHPQBNYBJB-YVWYUNDQSA-N	423.429	-0.076	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)CN2CCOCC2)[C@H]1c1cccnc1	1812876506	OHNJBXFDDRROBJ-JXFKEZNVSA-N	400.435	-0.492	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1813066690	DCBDYOKBOQCLQN-PNHOKKKMSA-N	417.418	-0.209	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)NC(=O)CC)C2)C1	1831420161	SFAGHEQHEZCVCD-RZQQEMMASA-N	411.499	-0.051	30	20	HBED	
CN1CCC(C(=O)NC2CCN(C3CCN(C(=O)C#CC(=O)O)CC3)CC2)CC1	1833105780	QFGQWKQTGRKUQN-UHFFFAOYSA-N	404.511	-0.012	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cccc(=O)n3O)CCO2)C1	1833470016	RAGISWPJUMSQCV-MGPUTAFESA-N	421.450	-0.253	30	20	HBED	
C[C@@H](Cn1cncn1)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835344387	BDOOGPWWNPCSRE-HNAYVOBHSA-N	402.455	-0.326	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)C(=O)C3CC3)C2)C1	1839173309	JKFRLOJFIDOXQB-HXUWFJFHSA-N	408.451	-0.069	30	20	HBED	
CC(=O)NCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)ON=C(C)C)CCO2	1839228323	ZQOQTDQARNJWCY-BEFAXECRSA-N	412.487	-0.230	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCn3ccnn3)CCO2)C1	1840445681	GSPKICCIYAMLGE-LPHOPBHVSA-N	407.471	-0.284	30	20	HBED	
C=C(C)[C@H]1OCC[C@H]1CNC(=O)C(=O)N1CCN(Cc2nc(COC)no2)CC1	430537552	HFZCUMALNJFSPV-WMLDXEAASA-N	407.471	-0.042	30	20	HBED	
COCCN1CCN(c2ccc(C#N)c(N3CCN(CCOC)C(=O)C3)n2)CC1=O	436421637	XLOPVPKEXTVEIA-UHFFFAOYSA-N	416.482	-0.457	30	20	HBED	
COC(=O)Cn1cc(S(=O)(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)cn1	472204510	DTFYKMJSXKHRKT-UHFFFAOYSA-N	407.456	-0.519	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)NCC(=O)N2CCCC2)CC1	502568859	AWIFKSPXEYZORG-UHFFFAOYSA-N	419.507	-0.397	30	20	HBED	
N#Cc1ccncc1N1CCN(C(=O)[C@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)CC1	553698001	GXQUOXPSKOQGED-JKSUJKDBSA-N	417.491	-0.363	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC2CCN(CCCOC)CC2)CC1	563643427	UYXSJFOSGUSNIG-UHFFFAOYSA-N	409.531	-0.950	30	20	HBED	
N#Cc1cc(Br)cc(S(=O)(=O)NCCOCCS(N)(=O)=O)c1	564257482	LJGWREFJLVCYPH-UHFFFAOYSA-N	412.287	-0.096	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N(CCO)CCN1CCOCC1	611136385	AINVCQCPHYYPTR-OAHLLOKOSA-N	410.496	-0.622	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CN2C(=O)N[C@@]3(CCCC(C)(C)C3)C2=O)CC1	769020802	QAXDFRIDOQKBFV-OAQYLSRUSA-N	417.510	-0.229	30	20	HBED	
COC(=O)[C@H](C)S(=O)(=O)NC(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21	797301057	XEDLFRGVMPWCSH-ZJUUUORDSA-N	417.465	-0.489	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCC(CC(=O)N2CCN(C)CC2)CC1)[C@@H]1CCCO1	809304253	GNCHGAMGGSQJMC-ROUUACIJSA-N	404.511	-0.314	30	20	HBED	
C[C@]1(NCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CCOC1=O	810096291	JTNTVQCKQTUABT-SFHVURJKSA-N	406.464	-0.314	30	20	HBED	
C[C@@H](CC(=O)NCC(=O)N1CCN(C)CC1)/N=C1/NS(=O)(=O)c2ccccc21	1305896704	XLAJCCUIQKFCLT-ZDUSSCGKSA-N	407.496	-0.606	30	20	HBED	
C=CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](NS(C)(=O)=O)C1	1332145863	UWHWMAVMPUJNQE-STQMWFEESA-N	403.530	-0.116	30	20	HBED	
C[C@@H](C#N)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccn(C)n1	1508423948	JVBIJKNOXIFTKN-ZFWWWQNUSA-N	422.515	-0.011	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@]3(CCN(C(=O)[C@H](O)N4CCOCC4)C3)C2)cc1	1779095796	RXBPJOCWAFITFY-FPOVZHCZSA-N	414.462	-0.348	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCNC(C)=O)C[C@@H]21	1783530619	LTKZHAGAPRGAKF-YPHDOGSUSA-N	406.483	-0.649	30	20	HBED	
Cc1cc(C(N)=O)cc(C)c1C(=O)N1CCO[C@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783565675	WZHHGKYRRMGESN-NRFANRHFSA-N	413.430	-0.066	30	20	HBED	
C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@H](O)CNC(=O)OC(C)(C)C)C[C@@H]21	1790792957	GUIMSKAQQLJVTB-VGWMRTNUSA-N	409.483	-0.125	30	20	HBED	
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)C#N)[C@H]1SC(=N)NC1=O	1792631575	OPABRQKYVAYRDQ-UJPOAAIJSA-N	407.496	-0.072	30	20	HBED	
C=CCC(CC=C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@@H]1NC(=O)NC1=O	1793939566	QHEWBTWFZMAKAS-IVSAIRAKSA-N	404.467	-0.058	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H](O)N1CCOCC1	1798489646	BGKNDVTYHQGZJD-QPRCIKPRSA-N	407.515	-0.253	30	20	HBED	
CNC(=S)NCCC(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1810313124	ZIJHMTNSHSAICS-KBXCAEBGSA-N	417.491	-0.341	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H](CNC(=O)CNC(N)=O)[C@H]1c1cccnc1	1814222257	MLPHBTAJQIEKAW-VKRNSVOSSA-N	414.466	-0.386	30	20	HBED	
N#CC1(C(=O)N2CCCC[C@@H]2c2cc(NC(=O)CN(CCO)CCO)n[nH]2)CC1	1822025049	OOCBEQGSZDJDTN-OAHLLOKOSA-N	404.471	-0.008	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)COc1ccc(O)nn1)CC2	1825671982	WEONBNONWHMMSP-VIFPVBQESA-N	417.403	-0.282	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3csnn3)C2)C1	1829762719	ORBJZZPSMZRHBU-JXCVUKRWSA-N	421.479	-0.534	30	20	HBED	
COC(=O)[C@@H]1CC[C@H](C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)C1	1830717831	LYRRTKWMDAIXEC-BXTJHSDWSA-N	422.434	-0.880	30	20	HBED	
O=C(O)c1cc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC4CC4)CCO3)C2)ncn1	1831210036	WRTQZXNLHCOBLQ-FQEVSTJZSA-N	414.418	-0.342	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCN(C)C(C)=O)CCO2)C1	1832285629	ISECYCHSOTWENR-OXJNMPFZSA-N	409.483	-0.651	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](N)[C@@H](C)CC)CCO2	1835587888	MSGGXNCZSXYAEH-JZDSCJGHSA-N	422.526	-0.325	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc3[nH]ccc3n1)CCO2	1836908959	OCXFWXJHDAAWKL-FQEVSTJZSA-N	412.402	-0.279	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3ccn(C)n3)C2)C1	1837396755	JKFGQOUJHIVMSV-UWJYYQICSA-N	420.510	-0.008	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccnnc3O)CCO2)C1	1838366620	OROGYQCJCDROJA-AUUYWEPGSA-N	406.439	-0.157	30	20	HBED	
CCOc1ncccc1C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840040727	VOHXOPCGEGCUIE-FQEVSTJZSA-N	417.418	-0.362	30	20	HBED	
COC(=O)NCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)ON=C(C)C)C2)C1	1840322358	YWBVVNMWLZBMBA-RDTXWAMCSA-N	414.459	-0.400	30	20	HBED	
C[C@@H](C#N)CN(C)S(=O)(=O)NCCCN(C)S(=O)(=O)N(C)C[C@@H](C)C#N	409499456	JXWSBPCBCVIWAF-KBPBESRZSA-N	408.550	-0.430	30	20	HBED	
COC(=O)Cn1cc(CNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)nn1	441978315	OZEDSSUCCWXERR-UHFFFAOYSA-N	406.424	-0.427	30	20	HBED	
N#CCCn1ccc(NC(=O)C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)n1	444507963	OAPRTJIOGGWZOU-UHFFFAOYSA-N	401.471	-0.108	30	20	HBED	
N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCN(C(=O)CN2CCOCC2)CC1	471779604	JLXYOYOFBGSSQY-UHFFFAOYSA-N	423.451	-0.368	30	20	HBED	
Cn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2ccc(-n3cncn3)c(F)c2)c1=O	514943209	KOOUMLBIEZKFEI-UHFFFAOYSA-N	410.434	-0.052	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2cccc3c2CCN3S(C)(=O)=O)C1=O	542588140	ZZWGEBKZMKPLQQ-UHFFFAOYSA-N	406.420	-0.076	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)N[C@H]1CCCC[C@@H]1N1CCOCC1	570433678	YBWGFYSZTFRZAA-IRXDYDNUSA-N	417.514	0.014	30	20	HBED	
N#Cc1cccc(N2CCN(C(=O)C(=O)N[C@@H]3CCN(CC(F)(F)F)C3=O)CC2)n1	583556682	SHWCCQLBFPRYRJ-CYBMUJFWSA-N	424.383	-0.119	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(F)cc1	781011775	PJVHNCBJXLPNNH-HIFRSBDPSA-N	420.484	-0.333	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)NCCCCN1CCN(c2ncccn2)CC1)[C@@H]1CCCO1	804726245	IAFUOJWMALJNJX-MSOLQXFVSA-N	414.510	-0.208	30	20	HBED	
C=CCCCS(=O)(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	813653399	ZBYFBVLNFDUHHW-ZDUSSCGKSA-N	400.544	-0.583	30	20	HBED	
CNS(=O)(=O)N1CCN(C(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)CC1	1233853154	ODSTXOUENRHYEO-STQMWFEESA-N	416.504	-0.463	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CC1([S@](C)=O)CC1	1288869907	LODSRTDGPMNKAK-GUEPYNSDSA-N	416.529	-0.472	30	20	HBED	
CC(C)(O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1	1508734525	LXAIARYFXBEMLK-QWHCGFSZSA-N	414.488	-0.889	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)NC2CCN([C@H]3CCOC3=O)CC2)cc1	1597142301	UNANRFPOWQDIDT-INIZCTEOSA-N	406.464	-0.267	30	20	HBED	
C[C@H](Nc1cnccn1)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1	1791076587	AKGRMKOBTIWMOS-AJNGGQMLSA-N	401.423	-0.655	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCn3ccnn3)[C@H]2C1	1791647142	TUKCQQMCCBMJLE-ULQDDVLXSA-N	417.514	-0.070	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc2c(c1)OCCO2	1796790657	LMXYQYCYKBTTMA-HBCWATKFSA-N	400.387	-0.251	30	20	HBED	
CN1N=C(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)/C=N/N2CCCCC2)CCC1=O	1797740560	RQBKCXYOHXNYMK-ZFGVFASFSA-N	418.498	-0.344	30	20	HBED	
N#Cc1cc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)COCCO)ccc1F	1799339623	OHCLIFMTTRUCSQ-CWPLJXCYSA-N	405.426	-0.162	30	20	HBED	
N#CC1(C(=O)N2CC[C@H](CNC(=O)CN3CC(=O)NC3=O)[C@H]2c2cccnc2)CC1	1804186257	JKDTXTYWSBSCLS-RHSMWYFYSA-N	410.434	-0.057	30	20	HBED	
Nc1n[nH]c(CCC(=O)NC[C@H]2CCN(C(=O)C#CC(=O)O)[C@@H]2c2cccnc2)n1	1810157069	NAXHBQIJGBNQLD-FZKQIMNGSA-N	411.422	-0.492	30	20	HBED	
CC1CCN(CC(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)CC1	1831106728	DGFHRMVVDHBOLD-HXUWFJFHSA-N	407.467	-0.737	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CC(=O)N(C3CCCC3)C1)CCO2	1832359228	ANKIAPHCUPFHPB-HRAATJIYSA-N	403.479	-0.133	30	20	HBED	
N#CCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cccn4c(O)nnc34)C2)C1	1834757913	BHBIZZGYCXVMDM-GOSISDBHSA-N	400.395	-0.581	30	20	HBED	
O=C1CC[C@H](C(=O)N2CCO[C@]3(COCCN(C(=O)C/N=C/c4ccco4)C3)C2)N1	1835308816	OJPUHRBPMYBTSS-RXAHGGBOSA-N	418.450	-0.567	30	20	HBED	
C[C@H](C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1)N1C[C@@H]2C[C@H]2C1	1835678220	QZKPEYWVYXDVKS-IKGGRYGDSA-N	416.522	-0.014	30	20	HBED	
CN[C@H](CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](S)C(C)C)C2)C1)C(=O)O	1835752113	OLYBFBLWNVRGLE-QIIPPGSGSA-N	417.528	-0.540	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](CC)NC)CCO2	1835901626	OSOSWKVWIJCPAF-WBJHSIEHSA-N	408.499	-0.701	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCNC(=O)C3)C2)C1	1837402081	CSAAFIRYPUXMNW-CKJXQJPGSA-N	423.510	-0.458	30	20	HBED	
O=C1C[C@H](C(=O)N2CCOC[C@]3(CN(C(=O)C/N=C/c4ccco4)CCO3)C2)CN1	1837565523	VRRBNLCVHQFYOO-QUDBSRNBSA-N	418.450	-0.709	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc(O)nc3)CCO2)C1	1838645761	XGGPKIKLMWLYPG-YWZLYKJASA-N	403.435	-0.105	30	20	HBED	
CCC(=O)N[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838733023	KAXKJBPMDKXBCQ-VBKZILBWSA-N	417.466	-0.129	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1839163437	HJWHTVNHJPXFKA-RBYVANAVSA-N	406.439	-0.711	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ncn(C)n3)C2)C1	1839223673	DBOAMHWCIUELNL-RDTXWAMCSA-N	408.459	-0.314	30	20	HBED	
CN(C)C(=O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc(CC#N)cc1)CCO2	1839362402	PVNZBWRJKXUTCK-NRFANRHFSA-N	414.462	-0.089	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](C)n3cnnn3)CCO2)C1	1840477356	KGVRYSSGHFITNG-VCBZYWHSSA-N	422.486	-0.736	30	20	HBED	
COCCN(C(=O)CN1CCC(C#N)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	142100805	VMLRALGZFSYUTQ-UHFFFAOYSA-N	406.487	-0.010	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCC[C@H](S(=O)(=O)NC3CCCC3)C2)CCO1	409507714	BBWUFHLSADFWLE-CABCVRRESA-N	406.530	-0.218	30	20	HBED	
COc1ccc(C(=O)N2CCN(S(=O)(=O)N3CCO[C@H](C#N)C3)CC2)cc1OC	409547231	CHVMGDBIGWBHJJ-OAHLLOKOSA-N	424.479	-0.069	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1	478219710	JWNCMQAGEWUVIW-CVEARBPZSA-N	412.512	-0.904	30	20	HBED	
CC(C)[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)C(=O)N(C)Cc1nnc2n1CCC2	480563660	MWWCAGDAYOEYER-HNNXBMFYSA-N	414.470	-0.412	30	20	HBED	
CN(C[C@@H](O)CN1CCOCC1)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	488283150	SPQLBTYAQFARSC-RTBURBONSA-N	415.494	-0.006	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccc(OCC(=O)OC)c2)CC1	491110115	USNKTLBKAIRNCR-UHFFFAOYSA-N	418.450	-0.377	30	20	HBED	
CCN(C1CN(S(=O)(=O)N(C)[C@H](C)CC#N)C1)S(=O)(=O)N(C)[C@H](C)CC#N	509246705	IDYGJBONDNKFTI-ZIAGYGMSSA-N	420.561	-0.050	30	20	HBED	
N#Cc1ccc(NC(=O)C(=O)N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)nc1	550993695	WXNMXACSWBZFLH-AWEZNQCLSA-N	407.452	-0.455	30	20	HBED	
N#CCNC(=O)CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	553308729	PZWSBAGQGFESLS-GFCCVEGCSA-N	409.424	-0.249	30	20	HBED	
COC(=O)CCN1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)[C@H](C)C1	558556014	XXHQJDVCWGIDEN-CQSZACIVSA-N	408.480	-0.068	30	20	HBED	
N#CC1(C(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)CCOCC1	609451933	YCCCHIRTXPWROR-UHFFFAOYSA-N	407.496	-0.030	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@@H](C(=O)N2CCC[C@H](C(N)=O)C2)C(C)C)C1=O	726042364	IIRHBGRKXUZOJJ-GXTWGEPZSA-N	422.438	-0.745	30	20	HBED	
CN(C(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1)C(C)(C)C#N	734040026	NNCJCUNFKFXJIG-LBPRGKRZSA-N	422.463	-0.009	30	20	HBED	
C#CCC[C@H](O)CNC(=O)C(=O)Nc1cc(S(=O)(=O)NC2CC2)ccc1OC	799284020	WKHXZEMRYZUFSE-ZDUSSCGKSA-N	409.464	-0.035	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H]2CCCS(=O)(=O)C2)CCO1	1316538792	MAAYHTXPXUEHBZ-MGPQQGTHSA-N	408.484	-0.217	30	20	HBED	
C[C@H](C#N)CN(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CC(=O)N1CCOCC1	1760689246	UZJXOXXWYIAEJS-OLZOCXBDSA-N	413.504	-0.657	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@H](C)S)C2	1779200512	IVLNEPUDFFYNID-HSTIPLNKSA-N	403.501	-0.117	30	20	HBED	
N#Cc1ccc(C(=O)N2CC[C@]3(CN(C(=O)C[C@@H]4NC(=O)NC4=O)CCO3)C2)cc1	1780692994	NCOCFWIDQQJALA-YWZLYKJASA-N	411.418	-0.400	30	20	HBED	
C[C@@H](C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1)N1CCN(C)CC1	1782013759	GWPRHDSFBZMIAV-CSODHUTKSA-N	420.510	-0.776	30	20	HBED	
C=C(C(=O)N1CC[C@@]2(CN(C(=O)CN(CCO)CCO)CCO2)C1)C(F)(F)F	1783208343	UZHROEQHLVDCRN-MRXNPFEDSA-N	409.405	-0.779	30	20	HBED	
C#CC(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](CC(=O)OC)NC(=O)OC(C)(C)C)C2)C1	1783603418	SQJFXNIAGLZYFS-JLTOFOAXSA-N	423.466	-0.094	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1784119322	VWXIVTNDEPIZCG-IFXJQAMLSA-N	406.439	-0.458	30	20	HBED	
N#CCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3n[nH]c4c3CS(=O)(=O)C4)[C@H]2C1	1787151665	VQMAWXOWLICTCY-HUBLWGQQSA-N	421.479	-0.265	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3C(=O)C=CC3=O)C[C@@H]21	1788576641	XSLBQWZKDWXNFI-YHUYYLMFSA-N	419.478	-0.536	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CCC(=O)NC1	1792578497	KLYAPRADUPBNKN-PNBKFKSVSA-N	405.499	-0.616	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nccnc1C(N)=O	1798356939	CQJYAZKXGINPDI-YIYPIFLZSA-N	418.454	-0.420	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(N2CCN(C)CC2)CC1	1799190543	HLCLYHQTLCNPPM-AKHDSKFASA-N	420.554	-0.053	30	20	HBED	
C[C@H](NC=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1ccc(F)c(C#N)c1	1799326103	KYLDOXPVRJQYSK-XJTZBENFSA-N	402.426	-0.036	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1CN(C(=O)c3ccccc3OC)C1)C2	1800450963	RXHXRILQYIIJNX-CWPLJXCYSA-N	411.458	-0.010	30	20	HBED	
C#CCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1n[nH]c3c1CS(=O)(=O)C3)C2	1802021978	NOXUKDVUZBXIOT-DRXBFXEBSA-N	406.464	-0.545	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@H](CNC(=O)CN2CCOCC2)[C@@H]1c1cccnc1	1806913773	YGFVVLNIZOUFOT-JXFKEZNVSA-N	400.435	-0.492	30	20	HBED	
CN[C@H](CC(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1)C(=O)O	1807208155	BXMYDMOGXCGINZ-HBUWYVDXSA-N	402.407	-0.762	30	20	HBED	
Cn1nc(C(=O)N2CCO[C@]3(COCCN(C(=O)C4(C#N)CCC4)C3)C2)cc1O	1833411901	UYCOTMXQSOYSAB-LJQANCHMSA-N	403.439	-0.110	30	20	HBED	
COc1nccnc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1833503156	QQDYDWOLXYFTAR-HXUWFJFHSA-N	400.435	-0.031	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3c(C)noc3N)CCO2)C1	1835621478	IUWFLFHFEAEYCV-IFXJQAMLSA-N	406.439	-0.326	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(O)n[nH]1)CCO2	1835855883	DQFPNAYTIYXMQO-MVHAPSEQSA-N	417.422	-0.103	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)ncn3)C2)C1	1837392606	FSDRDOVKCWXGPO-MGPUTAFESA-N	420.466	-0.175	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)OC)C2)C1	1837402678	KCRWWHZOKBVGQS-KUHUBIRLSA-N	413.471	-0.628	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CCO[C@]2(COCCN(C(=O)[C@@H]3C=CCN3)C2)C1	1837489803	VJWSMJIUQFQWNB-PGRDOPGGSA-N	417.506	-0.331	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(O)ccc1O)CCO2	1839449007	OGDTXEZDUUNBRX-LJQANCHMSA-N	404.375	-0.744	30	20	HBED	
C[C@H](Cc1ccncc1)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1839661197	PLWDUZNXRDJDGS-IIBYNOLFSA-N	415.446	-0.195	30	20	HBED	
COC(=O)NCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)ON=C(C)C)C2)C1	1840322357	YWBVVNMWLZBMBA-KSSFIOAISA-N	414.459	-0.400	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4ccnnc4O)C3)C2)CCC1	1840814508	NLHZXTPZFNZVPS-LJQANCHMSA-N	401.423	-0.054	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)NC[C@@H](NS(=O)(=O)N(C)C[C@@H](C)C#N)C1CC1	409587126	NUJBVUSGJXMGFF-VNHYZAJKSA-N	420.561	-0.383	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)C(=O)N1CCN([C@H](C)C(=O)N2CCOCC2)CC1	430398095	CDMWFTNXSAKDET-KURKYZTESA-N	422.526	-0.525	30	20	HBED	
COc1ncnc(N(C)C)c1NC(=O)C(=O)N(CCC#N)CCN1CCOCC1	446523480	OFMQZBTUGSWEDL-UHFFFAOYSA-N	405.459	-0.436	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@H]1CCCN(S(C)(=O)=O)C1	481144352	OPLIOVYTEREWEN-OCCSQVGLSA-N	414.509	-0.235	30	20	HBED	
CCCn1c(=C(C#N)C(=O)N2CCS(=O)(=O)CC2)sc(=Cc2ccco2)c1=O	488143300	JSPGVWCCHGMNHE-UHFFFAOYSA-N	421.500	-0.327	30	20	HBED	
CNS(=O)(=O)c1cccc(NC(=O)[C@@H](C)NS(=O)(=O)N(C)[C@H](C)CC#N)c1	509361580	PDIHPQBKGXQORA-VXGBXAGGSA-N	417.513	-0.010	30	20	HBED	
CN(CCC#N)S(=O)(=O)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1	514502452	HAGQSLSRXQQJIG-UHFFFAOYSA-N	416.529	-0.787	30	20	HBED	
CN1CCN(C)[C@@H](CNC(=O)C(=O)N[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)C1	558218909	RFSFYNZJNYMOQA-ROUUACIJSA-N	412.494	-0.468	30	20	HBED	
COCCO[C@@H]1COCC[C@H]1NC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1	588774263	NPXUEZQBZOCWAF-IAGOWNOFSA-N	417.466	-0.461	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC(NS(C)(=O)=O)CC1	610797720	CXMBDBRAMQMZFW-LBPRGKRZSA-N	414.509	-0.235	30	20	HBED	
C[C@@H](OC(=O)[C@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1)C(=O)N(C)CCC#N	734038861	SRJPKASQQIWLGI-OLZOCXBDSA-N	422.463	-0.009	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H](CNS(N)(=O)=O)C2)cc1	739699535	TYSAXARBZSMFBG-CYBMUJFWSA-N	414.509	-0.757	30	20	HBED	
Cn1ccnc1C(=O)[C@H](C#N)C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	770877057	RFQNCCGJEBPGMP-CQSZACIVSA-N	415.431	-0.254	30	20	HBED	
Cn1c(=O)c2ccc(C(=O)NS(=O)(=O)CC3(C#N)CCCC3)nc2n(C)c1=O	779319200	DABRDZLFLNWKKS-UHFFFAOYSA-N	405.436	-0.224	30	20	HBED	
C=CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCN(C(C)=O)CC2)c1	787503258	HIBNEPQBAILUMI-UHFFFAOYSA-N	409.464	-0.002	30	20	HBED	
C#CCn1ccc(CN(CCOC)C(=O)C(=O)NC[C@H]2CN3CCC[C@@H]3CO2)n1	804053797	MMBHFPCPHZIUOD-MSOLQXFVSA-N	403.483	-0.529	30	20	HBED	
CCOCc1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1C[C@@]1(O)CCS(=O)(=O)C1	1616925373	YAKDWWYUACGNRU-QAPCUYQASA-N	424.527	-0.459	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)c3ccc4c(c3)NC(=O)CO4)C2)C1	1778576195	ALOMJUUNVALTEI-HXUWFJFHSA-N	413.386	-0.451	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H](C)S)C1	1782181921	BPCHPSBLWBXLML-CTWCOEIASA-N	403.501	-0.117	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2cnncc2C(=O)O)c1	1798101463	SQJBLYHNOONTDR-DRXBFXEBSA-N	410.390	-0.108	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2nccnc2C(N)=O)c1	1798357220	JUNWXKLYRDAPIG-DABQJJPHSA-N	409.406	-0.708	30	20	HBED	
CC(=O)Nc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)cc1O	1800779474	IEEKDZOTBNSGIX-HBCWATKFSA-N	415.402	-0.358	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCCC2(CCN(C(=O)CN(C)C(=O)C(=O)O)CC2)C1	1806006835	YGYFJJJZOJWDFK-OAHLLOKOSA-N	407.467	-0.201	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCN3C(=O)C=CC3=O)C2)C1	1830053024	DUPFPGPNMPKTCA-HXUWFJFHSA-N	418.450	-0.692	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(=C)CC(=O)OCC)C2)C1	1831396931	MPPUUACKILLDRU-DYESRHJHSA-N	422.478	-0.010	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)CC#N)CC2)CC1	1834396180	OKXMTLKMTVHTSY-CQSZACIVSA-N	413.544	-0.201	30	20	HBED	
N#CCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3nn[nH]c3C(F)(F)F)C2)C1	1834763711	SWPPTWNHLWZNOJ-AWEZNQCLSA-N	402.333	-0.193	30	20	HBED	
COC(=O)CCC(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1834852180	BAGUVLGRWZKDRR-FQEVSTJZSA-N	424.498	-0.322	30	20	HBED	
Cn1c(C(=O)N2CCOC[C@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)cccc1=O	1835341129	PPJBFWBZKWSCGR-FQEVSTJZSA-N	400.435	-0.241	30	20	HBED	
C#CC(=O)N1CCC(N2CCC(NC(=O)[C@@H](COC(C)=O)OC(C)=O)CC2)CC1	1835754709	PPJQRMVPHSBFPG-GOSISDBHSA-N	407.467	-0.314	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCNC3=N)C2)C1	1839224992	VGZZEEPBFJZTEV-BEFAXECRSA-N	424.502	-0.916	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CNC(=O)C1)CCO2	1839868447	YWCDXRJVXRCOAC-OXJNMPFZSA-N	409.483	-0.438	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)C3(C(F)(F)F)CC3)C2)C1	1840042944	XXDIZGZMXOUVQN-OAHLLOKOSA-N	404.341	-0.127	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCc4nc[nH]c4C3)C2)C1	1840044240	RPJBDQDZEDUGLC-XOBRGWDASA-N	416.434	-0.941	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)CNC(=O)C(F)(F)F)CCO3)C2)CC1	1840202141	CMOYANFVFVQMGP-MRXNPFEDSA-N	418.372	-0.575	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)n1cnnn1)CCO2	1840479567	BMCZEFZDXLMWLH-APWZRJJASA-N	404.471	-0.116	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NCCNS(=O)(=O)c2cccc(Cl)c2)CCO1	409587034	YTWAIAZLAMNKGR-LBPRGKRZSA-N	408.889	-0.323	30	20	HBED	
C=CCNC(=O)c1ccc(NC(=O)C(=O)N(C)C[C@@H](O)CN2CCOCC2)cc1	440991888	YGBPTLHGUNHRNH-QGZVFWFLSA-N	404.467	-0.308	30	20	HBED	
CC[C@H](NC(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCOCC1	482820506	ALRNAXWTIZNSLR-CJNGLKHVSA-N	408.480	-0.021	30	20	HBED	
COC(=O)c1cn(C2CN(C(=O)[C@@H](C)NS(=O)(=O)c3ccc(C#N)cc3)C2)nn1	500033308	KZUPITYBVYSWLV-LLVKDONJSA-N	418.435	-0.313	30	20	HBED	
Cn1c(NC2CCN(S(=O)(=O)C3CCOCC3)CC2)c(C#N)c(=O)n(C)c1=O	522905098	IVXTXTHKQIOVEY-UHFFFAOYSA-N	411.484	-0.659	30	20	HBED	
CN(CC(=O)N1CC[C@H](NS(C)(=O)=O)C1)S(=O)(=O)c1ccc(C#N)cc1	523961959	PAZSDWMNMAEDMW-ZDUSSCGKSA-N	400.482	-0.671	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@H]2CC(=O)N(CCOc3ccccc3)C2)C1=O	525552820	VRNREWMOIQRYRC-AWEZNQCLSA-N	414.418	-0.241	30	20	HBED	
N#Cc1ccc(N2CC[C@@H](N3CCN(C(=O)C(=O)N4CCOCC4)CC3)C2=O)cc1	532894070	QFUQZKSJBIUFIJ-GOSISDBHSA-N	411.462	-0.333	30	20	HBED	
Cn1cc(C#N)c(=O)n(CC(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)c1=O	534242488	IYNUTYAYGRVGJF-UHFFFAOYSA-N	409.446	-0.302	30	20	HBED	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCCN1CCS(=O)(=O)CC1	603892158	JCUSYJOOCHVSSK-UHFFFAOYSA-N	404.496	-0.003	30	20	HBED	
CS(=O)(=O)NC1CC(NC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1	619778802	VHIFVBKLUTYZDP-UHFFFAOYSA-N	400.482	-0.311	30	20	HBED	
Cc1nc(CN2CCN(C(=O)C/N=C3/NS(=O)(=O)c4ccccc43)CC2)no1	730094701	PRKZSYZXSCHIQO-UHFFFAOYSA-N	404.452	-0.239	30	20	HBED	
N#Cc1ccc(F)c(CNC(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c1	743677496	LFGZVNJNMKARQY-UHFFFAOYSA-N	403.414	-0.090	30	20	HBED	
CN(C[C@@H](O)CN1CCOCC1)C(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21	751431348	NZTXBPCXDHPCQV-OAHLLOKOSA-N	424.523	-0.343	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCN(CC)CC2)sc(=Cc2cscn2)c1=O	758061093	SYWPOLMWHWEAHG-UHFFFAOYSA-N	413.528	-0.333	30	20	HBED	
CS(=O)(=O)N1CCC(NC(=O)CN2CCN(c3cc(C#N)ccn3)CC2)CC1	1190339620	IMJBZDXXKLEMDL-UHFFFAOYSA-N	406.512	-0.385	30	20	HBED	
O=C1C[C@@H](C(=O)N2CCO[C@]3(CCN(C(=O)C#CC4(O)CCCCC4)C3)C2)CN1	1779066900	JQUVAXHQXJYFEL-IERDGZPVSA-N	403.479	-0.349	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)N1CC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1779069212	OSJKFGWSKBGMOQ-YLJYHZDGSA-N	406.435	-0.276	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC[C@H]4CO[C@@H](CNC(=O)CNC(=N)N)[C@H]4C3)c2c1	1786808067	GURLYTKCFBTUNB-NOLJZWGESA-N	424.465	-0.489	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](O)Cc3ccccc3)[C@H]2C1	1790957406	JCQKQNCSZRCBJR-FJIDUMEYSA-N	400.431	-0.342	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ccc(CO)c(F)c3)C[C@@H]21	1791079480	OHWYGKAVVJWNGS-ZOBUZTSGSA-N	404.394	-0.001	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=C/c1ccc([N+](=O)[O-])o1	1793109282	WOAZIIKNYQYMSB-PTWDINETSA-N	403.347	-0.121	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNC(=O)C(F)(F)F)C2	1793360562	ULWWYUWHQHMTKO-FMSGJZPZSA-N	407.389	-0.154	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)CS(C)(=O)=O	1793366563	PKNSFYPXCLEDHS-NPJQDHAYSA-N	400.497	-0.705	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccc(C#N)c1)C2	1797969963	YKFPDGVHDAAJLF-FCGDIQPGSA-N	414.462	-0.087	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1n[nH]c2cccc(F)c12	1800080055	YEGSDLDFWUEXDS-YQYWCBKUSA-N	400.366	-0.007	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H](CNC(=O)COCCO)[C@H]1c1cccnc1	1808591554	VCTUSNVZLDOMAF-LRJKKDHCSA-N	416.478	-0.045	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)C3CCOCC3)C2)C1	1829765470	XNIXRCLGJBEVMO-VKUXZERMSA-N	421.494	-0.272	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC([C@H]2CCCCN2C(=O)CN(CCO)CCO)CC1	1831481134	FEWKVSDKABRHLK-UYAOXDASSA-N	423.554	-0.069	30	20	HBED	
CC[C@@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)N(CC)CC	1831675361	PJOSAUDAMMEDRP-JXFKEZNVSA-N	409.483	-0.349	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1nc(C)c(C)[nH]c1=O)CCO2	1833390836	HDTQDARYUJGXNF-FQEVSTJZSA-N	402.451	-0.130	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)COCCOC)C2)C1	1837397733	SPSPVQIAOVEFAP-OXQOHEQNSA-N	414.499	-0.321	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ncc[nH]3)C2)C1	1839174401	ZGZQPKACAOYDFQ-LJQANCHMSA-N	406.439	-0.011	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(COCCN(C(=O)C[C@H](NC)C(=O)O)C2)C1)C(F)(F)F	1839892255	BHLHIXBOEWISBF-LRDDRELGSA-N	423.388	-0.376	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)c3cc(C)on3)C2)C1	1840842664	TWHZJCRWEZEIPQ-HXUWFJFHSA-N	418.450	-0.417	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(C(=O)OC)cc2OC)CC1	445147648	YEAGURBIKPZELQ-UHFFFAOYSA-N	418.450	-0.133	30	20	HBED	
C[C@H](CNC(=O)C(=O)N1CCC(Oc2ccc(C#N)cc2F)CC1)S(N)(=O)=O	508322114	MFZRJQMRWSNROK-LLVKDONJSA-N	412.443	-0.140	30	20	HBED	
CCN(C[C@H](C)C#N)C(=O)CN1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	531587487	XHBRGAUTOKSIGI-MRXNPFEDSA-N	400.549	-0.896	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)N2CC[C@@H](OCCN3CCOCC3)C2)cc1	558549617	VFJZNUXMQJKQOQ-QGZVFWFLSA-N	422.507	-0.214	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)CC1	729257654	LXWCPRNQZXUHSA-CALCHBBNSA-N	402.495	-0.165	30	20	HBED	
COC(=O)CCN(CC(OC)OC)C(=O)C/N=C1/NS(=O)(=O)c2ccccc21	765662884	NXRWTMASIMTPTI-UHFFFAOYSA-N	413.452	-0.264	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NCCC(=O)N1CCN(c2ccccn2)CC1)[C@@H]1CCCO1	804082151	UXFKSPXPWADEKN-IRXDYDNUSA-N	413.478	-0.467	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)NC1CCN([C@H]2CCC[C@@H]2O)CC1	808337598	UYFSFAFQFDPHEO-IRXDYDNUSA-N	400.483	-0.025	30	20	HBED	
CN1CCN(C(=O)c2ccc(CNC(=O)CCn3cc(C#N)c(O)nc3=O)cc2)CC1	1630010451	OUBMRJJBNXNPJP-UHFFFAOYSA-N	424.461	-0.085	30	20	HBED	
N#C[C@@H]1CN(c2nnc(CN3CCCC3=O)n2CCCN2CCOCC2)CCO1	1731186995	IIGXDCCSOAEZGU-MRXNPFEDSA-N	403.487	-0.148	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](COC)NC(C)=O)C2)C1	1779310484	KWEDGRQXZUTEPD-XLIONFOSSA-N	411.499	-0.050	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H]3C[C@H](O)CN3)C2)C1	1781051002	JIYNNVQJNHYLTF-FIKGOQFSSA-N	414.462	-0.510	30	20	HBED	
C#CCCCCC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CN(CCO)CCO)C2	1782359142	GNOSSDYHPAWVAV-DENIHFKCSA-N	423.554	-0.020	30	20	HBED	
C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1cccc(N3CCCNC(=O)C3)n1)CCO2	1783048091	OYSSJJCRBXSVCI-OAQYLSRUSA-N	411.462	-0.515	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCn1ccnn1)C2	1795602237	CEFFHTTYYGPREZ-SCAQPMJSSA-N	403.487	-0.460	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)[C@H]1SC(=N)NC1=O	1796424607	YOTUXOKHQLMVSD-ZLCQRPCESA-N	422.507	-0.583	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3cnnn3)CCO2)C1	1836146954	GOEZWDNNQSUZNQ-APWZRJJASA-N	404.471	-0.102	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CNC(=O)C3)C2)C1	1837403261	JAUWWVRPXHZFRQ-SIFCLUCFSA-N	409.483	-0.848	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)ON=C(C)C)C2)C1	1837701588	SHAQVUAEQBMLIY-GQIGUUNPSA-N	424.498	-0.066	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1)N1CCN(C)CC1	1839101442	KNXFLJMISFQYID-LAUBAEHRSA-N	419.526	-0.618	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)CSCC(=O)O)C3)C2)CCC1	1840815851	JXJCIWJABQEPIH-SFHVURJKSA-N	411.480	-0.046	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC(CS(N)(=O)=O)CC1	481534282	MRXJVMLKKSMIDC-GFCCVEGCSA-N	414.509	-0.248	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@@H]1CC[C@@H](C(=O)N(C)C)O1	537131589	QAUWQFYKSXVOLT-NOLJZWGESA-N	408.480	-0.023	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CCC[C@H](C(=O)N(C)C)C2)CC1	554133895	JCHRVYLEYOPIDC-HOTGVXAUSA-N	407.515	-0.804	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCc2cnc(N3CCOCC3)c(F)c2)C1=O	581753035	FNZHWGYVKKWBDY-MRXNPFEDSA-N	419.457	-0.081	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCC(C)(C)NS(C)(=O)=O	610806619	PINWYZCGYWSNHM-NSHDSACASA-N	402.498	-0.331	30	20	HBED	
CN(C)S(=O)(=O)N(C)CCOC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	731143314	MOLIBDUEQWKIRK-UHFFFAOYSA-N	418.497	-0.226	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CS(=O)(=O)c2ccc(C(C)=O)c(F)c2)CC1	734811786	BULQSXKARLRBKA-UHFFFAOYSA-N	423.466	-0.304	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NC(=O)CCN2C(=O)[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)cc1	744007737	LXRCYABGOJTMBD-XOUADPBQSA-N	403.416	-0.084	30	20	HBED	
C[C@@H](C(=O)[C@H](C#N)C(=O)N1CCS(=O)(=O)CC1)n1nnc(-c2ccccc2)n1	744131557	YJCTZRAPXHOWCE-JSGCOSHPSA-N	402.436	-0.133	30	20	HBED	
Cc1cc(CNC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)ccc1S(N)(=O)=O	773297094	ODWDSFXFSBZLBC-UHFFFAOYSA-N	422.488	-0.003	30	20	HBED	
COC(=O)c1cn(CCOC(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)nn1	774607217	XZSIETBPFNAVKF-LLVKDONJSA-N	407.408	-0.153	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)C(=O)NCc3ccc(-n4cncn4)nc3)CC2)nc1	787266592	YWWQTQUHPQMMKE-UHFFFAOYSA-N	417.433	-0.106	30	20	HBED	
NS(=O)(=O)c1ccccc1CNC(=O)C/N=C1/NS(=O)(=O)c2ccccc21	805312197	LIPYJYWTRGFQHF-UHFFFAOYSA-N	408.461	-0.311	30	20	HBED	
Cn1cc(/C=C\C(=O)c2ccc(S(=O)(=O)NCC(=O)O)cc2)c(=O)n(C)c1=O	884262634	PPYCQPWSSZVQKR-YVMONPNESA-N	407.404	-0.657	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)c3cc(O)nc(O)n3)CCO2)C1	1778970868	JCRZKEYBOGVUNH-YJYMSZOUSA-N	406.439	-0.096	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782011276	SUMRNQVGXMZBCU-HBUWYVDXSA-N	414.480	-0.731	30	20	HBED	
C#CCCCC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C[C@H]1NC(=O)NC1=O)C2	1782188236	PDVXAYDEVHLAFO-STXHMFSFSA-N	404.467	-0.098	30	20	HBED	
C#CCCCCC(=O)N1CC[C@@]2(C1)CN(C(=O)CNCP(=O)(O)O)CCO2	1784197584	LROUOWKFGFKBNK-QGZVFWFLSA-N	401.400	-0.265	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3c[nH]c(=O)cn3)[C@H]2C1	1789295816	QPGJNVZQUNRNNV-DZKIICNBSA-N	418.450	-0.127	30	20	HBED	
C#CCCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CNCP(=O)(O)O)C[C@@H]21	1791267700	MZPARHUXJCPIKY-KKUMJFAQSA-N	401.400	-0.506	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N)n1ccnn1	1795601025	MOOHPJBSTWFODL-LVQVYYBASA-N	403.487	-0.289	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCCS3(=O)=O)C2)C1	1831221532	QELNCCWJBXIZMD-VQIMIIECSA-N	410.492	-0.567	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3snnc3C)C2)C1	1831391598	DDSQIXWPYZVOKU-KDOFPFPSSA-N	408.480	-0.045	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1832462378	JLCZOQRGHUCGKA-LJQANCHMSA-N	423.491	-0.713	30	20	HBED	
C[C@H](Cn1cncn1)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835344386	BDOOGPWWNPCSRE-DNVCBOLYSA-N	402.455	-0.326	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1837385671	DSMQNLGSAIKMAX-YWZLYKJASA-N	421.498	-0.156	30	20	HBED	
COc1ccsc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1838299167	FFTCGPPAAYFDBT-GOSISDBHSA-N	408.432	-0.085	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4ccnnc4O)C3)C2)c1	1838737841	ALEUAYRMYJSVQL-LJQANCHMSA-N	412.406	-0.234	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3ccc(C#N)cc3)C2)C1	1839158241	FHYKDBNWJAGZGX-HRAATJIYSA-N	414.462	-0.308	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3nccn3)CCO2)C1	1839237292	ZXLHRGCXNZZNSY-KXBFYZLASA-N	407.471	-0.692	30	20	HBED	
COc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1	1840043042	FBSSLZONCNNQEL-HXUWFJFHSA-N	402.403	-0.147	30	20	HBED	
CCOC(CC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)OCC	1840282221	ICMNFOUERGFJRA-IBGZPJMESA-N	412.439	-0.680	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@H](C(=O)NC)c2ccccc2)c1=O	53576923	BOVFSOZKZSMJEL-INIZCTEOSA-N	413.434	-0.853	30	20	HBED	
C=C[C@@](C)(CCOC)C(=O)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	438023285	KHFWIJQMHAZPSO-YJBOKZPZSA-N	401.529	-0.337	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CCOC[C@H]3C#N)cc2)CC1	461642999	XGJAWYNRYNMTKN-MRXNPFEDSA-N	406.464	-0.096	30	20	HBED	
COC(=O)CN(CC#N)CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	471154187	MZNRQCVYIRFEJM-UHFFFAOYSA-N	410.452	-0.355	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(S(C)(=O)=O)cc2)CC1	491156607	OQNYGKQOBRDUBM-UHFFFAOYSA-N	408.480	-0.525	30	20	HBED	
C=CCn1c(-c2ccc(-n3cnnn3)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1	508907331	MEDVNYHQHMRZBW-OAHLLOKOSA-N	420.437	-0.746	30	20	HBED	
CN(CC(=O)N1CCO[C@@H](Cn2cncn2)C1)S(=O)(=O)c1ccc(C#N)cc1	609806253	CBEZYPZCICOQBU-OAHLLOKOSA-N	404.452	-0.302	30	20	HBED	
CC[C@H](C#N)Oc1cc(CNC(=O)C(=O)NC[C@H](C)S(N)(=O)=O)ccc1OC	781967797	OCFGSQRGTOYPGS-WCQYABFASA-N	412.468	-0.214	30	20	HBED	
CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CC[C@@](O)(C(N)=O)C1	803165615	NDOXPYKPXRTLDJ-UGSOOPFHSA-N	408.480	-0.412	30	20	HBED	
C#CCN=c1nc(N(CCO)C2CCOCC2)[nH]c(N(CCO)C2CCOCC2)n1	804631939	TWXLBEAIOWEAMF-UHFFFAOYSA-N	420.514	-0.706	30	20	HBED	
CN1CCN(C(=O)C(=O)NC2CCN(CC#N)CC2)[C@H](CNC(=O)OC(C)(C)C)C1	805058701	XDFUMMKYOZVLLF-MRXNPFEDSA-N	422.530	-0.242	30	20	HBED	
Cn1cnn(CCC(=O)[C@@H](C#N)C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)c1=O	815911572	GLROXYTXFMDZRD-SNVBAGLBSA-N	416.350	-0.001	30	20	HBED	
N#Cc1ccc(N2C(=O)N[C@H](CCC(=O)NCCN3CCCS3(=O)=O)C2=O)cc1	1116063178	BACGOCIZDYXLSD-OAHLLOKOSA-N	419.463	-0.085	30	20	HBED	
N#C[C@@H](C(=O)COCCNC(=O)c1ccccc1)C(=O)N1CCS(=O)(=O)CC1	1343368151	YMGFCBBFRQJWTB-HNNXBMFYSA-N	407.448	-0.601	30	20	HBED	
CN(C)C(=O)Cn1c(-c2cccc(C#N)c2)nnc1N1CCN(S(C)(=O)=O)CC1	1516999933	ZDOKXNBXCFUEAJ-UHFFFAOYSA-N	417.495	-0.013	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCO[C@H](C#N)C2)n1CC1(CS(C)(=O)=O)CC1	1541679210	UICSXIGURKEFLM-CYBMUJFWSA-N	410.500	-0.030	30	20	HBED	
CS(=O)(=O)CC1(Cn2c(CN3CCCC3=O)nnc2N2CCO[C@@H](C#N)C2)CC1	1698301950	OVNCTBFUVGIUKC-AWEZNQCLSA-N	422.511	-0.046	30	20	HBED	
C#CC(=O)N1CCO[C@]2(CCN(C(=O)CCOCCOCCOCCOC)C2)C1	1781383256	JEIFBYSAPBJYGA-FQEVSTJZSA-N	412.483	-0.464	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1nc3ccc(F)cn3n1)CCO2	1783564640	BEJKQYSYKHSRNK-GOSISDBHSA-N	401.354	-0.600	30	20	HBED	
COCCOCCOCCOCC(=O)N1CC[C@@]2(CN(C(=O)CC#N)CCO2)C1	1783681288	SABBZKGRESJNGB-IBGZPJMESA-N	413.471	-0.574	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cc3cnccn3)[C@H]2C1	1784242431	ICDKENMYHYZOCQ-VGMXOEHZSA-N	413.478	-0.143	30	20	HBED	
C=CCC(CC=C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@H]1NC(=O)NC1=O)C2	1792921819	GZIYASQAUWBUJV-JYYAWHABSA-N	404.467	-0.058	30	20	HBED	
N#Cc1cccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CNCP(=O)(O)O)c1	1795520284	DZHHGCHJGMILLX-SCAQPMJSSA-N	422.378	-0.514	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCOCC1)C2	1799303893	MRZXCIARAVIPTR-HGKCTWBKSA-N	409.483	-0.582	30	20	HBED	
Cc1cc(C)n2ncc(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)C#CC(=O)O)c2n1	1800778350	NZJNNWUSKZIIDB-ZSBFGKGUSA-N	411.418	-0.363	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc(OC)cn3)C2)C1	1831391350	NVNIQBWOZVVMJF-MGPUTAFESA-N	418.450	-0.407	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)c4cccc(=O)n4O)CCO3)C2)CCC1	1833479742	VFCBILMBCVSAMZ-HXUWFJFHSA-N	416.434	-0.151	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCCC3=O)CCO2)C1	1835405849	POOWZAQDSFDQGZ-JXFKEZNVSA-N	407.467	-0.897	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3[nH]nnc3C)CCO2)C1	1836302546	DPNPKLDZXDQHAL-KDOFPFPSSA-N	408.459	-0.016	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC4(CCCN4C(=O)[C@@H](N)CCC(N)=O)C3)c2c1	1842880957	SSRJHBNQWJLAPX-AWEZNQCLSA-N	409.450	-0.156	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCCC23CN(C(=O)CN2CCS(=O)(=O)CC2)C3)c1	1844795074	SHLZSTGUHFQDQX-UHFFFAOYSA-N	405.480	-0.566	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)OCC(=O)Nc2ccc(C#N)cc2)n(C)c1=O	16161182	GSDRWCQGEVOTIL-UHFFFAOYSA-N	410.390	-0.123	30	20	HBED	
C=CCNC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	16522440	SVGXBPCHXZCEGK-UHFFFAOYSA-N	424.479	-0.224	30	20	HBED	
C=CCNC(=O)Nc1ccc(NC(=O)C(=O)N2CC(n3cc(C(N)=O)nn3)C2)cc1	442456847	PAMVZQWZJVTCNT-UHFFFAOYSA-N	412.410	-0.294	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@H](C(=O)OC)c2ccc3c(c2)CCO3)C1=O	470130099	AWNAGSUDXLUQJA-HNNXBMFYSA-N	401.375	-0.071	30	20	HBED	
N#CC1(CS(=O)(=O)NC2CCN(S(=O)(=O)N3CCOCC3)CC2)CCC1	477573449	RBULQWVTIHAMOL-UHFFFAOYSA-N	406.530	-0.359	30	20	HBED	
N#CCN1CCC[C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)C1	478311470	OSSBMPOIGKYIIU-OAHLLOKOSA-N	419.507	-0.228	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](N3C(=O)[C@H]4CS(=O)(=O)CCN4C3=O)C2=O)cc1	484470492	GCGFMDDDKPRTQM-HUUCEWRRSA-N	402.432	-0.280	30	20	HBED	
Cn1c(N)c(C(=O)CN2CCN(c3ccc(C#N)cc3F)CC2)c(=O)n(C)c1=O	507181489	NHUMWYADXSDSFC-UHFFFAOYSA-N	400.414	-0.318	30	20	HBED	
N#CCNC(=O)CNC(=O)C(=O)Nc1ccccc1S(=O)(=O)N1CCCCC1	508977837	HIGKACNJNQUQJY-UHFFFAOYSA-N	407.452	-0.444	30	20	HBED	
CN(CC(=O)NC[C@@H]1CCN(S(C)(=O)=O)C1)S(=O)(=O)c1ccc(C#N)cc1	510179819	DBBSPFXPNOYMIE-AWEZNQCLSA-N	414.509	-0.424	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCCN2CCCO[C@H](C)C2)CC1	564043822	GRHOMXARWXNREH-QGZVFWFLSA-N	409.531	-0.950	30	20	HBED	
C#CCNC(=O)CN1CCN(CCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)CC1	728572511	HYTYRKIATJYBGL-UHFFFAOYSA-N	418.498	-0.971	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NC(=O)c2cn(CC(N)=O)nn2)c(C(F)(F)F)c1	744059130	OFRXWQHIZSQLAB-UHFFFAOYSA-N	402.314	-0.227	30	20	HBED	
C#CCN1CCN(C(=O)CN2CCN(S(=O)(=O)N(CCC)CCC)CC2)CC1	753813888	BMORMPFZWAJPOR-UHFFFAOYSA-N	413.588	-0.252	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NCc2ccc(OC)c(OC)c2)CC1	761030471	HWZKEOWXTTWAPE-UHFFFAOYSA-N	410.496	-0.595	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)OCc2cc(O)n3ncc(C#N)c3n2)n(C)c1=O	782571393	JSAUVHXGKRNADC-UHFFFAOYSA-N	424.377	-0.813	30	20	HBED	
N#Cc1ccc(NC(=O)CN2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1	1116351101	YZUPEUOSRASHEZ-QGZVFWFLSA-N	419.507	-0.582	30	20	HBED	
CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1	1503261563	YJOHBPAAELCMPA-CHWSQXEVSA-N	417.513	-0.656	30	20	HBED	
N#C[C@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(=O)NCC2CC2)CCO1	1698494197	STURONXGBOEYLJ-KGLIPLIRSA-N	408.484	-0.565	30	20	HBED	
CC(=O)N1CCN(CCn2c([C@H]3CCOC3)nnc2N2CCO[C@@H](C#N)C2)CC1	1760622418	JBBYMDIIRWXFLM-IRXDYDNUSA-N	403.487	-0.325	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCO[C@@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1	1779139160	PMWORELBQXBDMD-IDESXIGUSA-N	420.466	-0.321	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@@]3(C2)CN(C(=O)c2nccnc2C(N)=O)CCO3)c1	1780335190	PRTATLULLSKXPM-LJQANCHMSA-N	409.406	-0.467	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H]3CNC(=O)C3)C2)C1	1783166949	MUIQZWHMALOWKO-KKSFZXQISA-N	412.446	-0.097	30	20	HBED	
N#CCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc4n(n3)CCCNC4=O)[C@H]2C1	1788256599	AZSKLHUKQLHCCQ-ZQIUZPCESA-N	414.466	-0.086	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc(O)nn1	1794566454	ILZPIEHGZSIDMP-FVCICTRLSA-N	404.423	-0.105	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCn1ccnn1)C2	1797818606	VIIPEBCXPLRVHM-WDGRPBOQSA-N	420.470	-0.213	30	20	HBED	
N#Cc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CNC(=N)N)C3)c(Cl)c1	1799749052	HJVHTDLKZAVWQD-DRXBFXEBSA-N	404.858	-0.102	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1810565309	QFBCWTAOZPDTRE-JTDSTZFVSA-N	416.434	-0.674	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCCC[C@@H]1C1CCN(C(=O)C#CC(=O)O)CC1	1829118836	RUCKOGGYAOVELK-DLBZAZTESA-N	407.467	-0.155	30	20	HBED	
Cn1cncc1C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1834324616	HLXZPTBHRRKWAG-HXUWFJFHSA-N	418.498	-0.228	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@]3(CN(C(=O)Cn4ccncc4=O)CCO3)C2)C1	1839661931	OZJXYZGLRWUJCO-FQEVSTJZSA-N	402.451	-0.334	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(CN(C(=O)CCC(N)=O)CCO2)C1	1839864708	KUYZVTWNBUYSOF-IBGZPJMESA-N	411.455	-0.782	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCC(=O)N3)C2)C1)C(F)(F)F	1839892397	LNPROPSKDOBOJY-WBMJQRKESA-N	405.373	-0.160	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)CCN3CCCCC3)C2)C1	1840041411	LLNNNXDDYBLJIZ-FQEVSTJZSA-N	407.467	-0.593	30	20	HBED	
COc1ccc(CC(=O)N2CCCC23CN(C(=O)CC[C@H](N)C(N)=O)C3)c(C#N)c1	1845138508	KLTXICJTXCYVQN-KRWDZBQOSA-N	413.478	-0.094	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)N[C@@H]3CCN(c4cnn(C)c4)C3=O)CC2)c1C#N	472064446	IKQLBIKHJAAULN-MRXNPFEDSA-N	411.470	-0.029	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)NC[C@H]3CS(=O)(=O)CCO3)C2=O)cc1	486520020	SBVJUJICXXXEKC-HOTGVXAUSA-N	406.464	-0.228	30	20	HBED	
N#C[C@@H](c1cccs1)N1CCN(C(=O)CN2CCN3C(=O)NC(=O)[C@@H]3C2)CC1	492627814	LEIPFOQPEONYSF-KBPBESRZSA-N	402.480	-0.307	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CCN(C(=O)C(=O)NC(C)C)CC2)nn1CCC#N	504504144	XNFHFQGJQHGFST-UHFFFAOYSA-N	403.443	-0.761	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C#N)nc3)CC2)cn1	507513125	JPRANORZGZFPSL-UHFFFAOYSA-N	418.460	-0.085	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C#N)o3)CC2)C[C@H](C)O1	557791893	XRIMRMXKYNLHEY-STQMWFEESA-N	418.497	-0.188	30	20	HBED	
CN(C)C(=O)[C@H]1CCC[C@@H](NC(=O)C(=O)N(C)CCCc2[nH]nc(N)c2C#N)C1	562035435	OHZAMXNCHAPJCS-QWHCGFSZSA-N	403.487	0.018	30	20	HBED	
C[C@@H](O)CN(CCO)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	568566343	IZMCPYINZCCGMQ-OAHLLOKOSA-N	410.496	-0.934	30	20	HBED	
COc1ccc(CN2CC[C@H](NS(=O)(=O)N3CCO[C@H](C#N)C3)C2=O)c(OC)c1	582503444	NDWDBHYYCPRVGS-CVEARBPZSA-N	424.479	-0.137	30	20	HBED	
COCCN(CCC#N)C(=O)C(=O)Nc1cnn(CC(=O)N2C[C@H](C)O[C@@H](C)C2)c1	615255182	BGPNYKPEVKKUPN-GJZGRUSLSA-N	420.470	-0.154	30	20	HBED	
C#CCNC(=O)c1ccccc1NC(=O)CNS(=O)(=O)c1c[nH]c(C(N)=O)c1	746172431	GPZSGQGLPMAPHW-UHFFFAOYSA-N	403.420	-0.606	30	20	HBED	
C[C@]1(C2CCN(C(=O)C/N=C3/NS(=O)(=O)c4ccccc43)CC2)NC(=O)NC1=O	748375875	QBQBFNJPXGYDCZ-GOSISDBHSA-N	419.463	-0.438	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)N(C)CCOc2ccccc2F)CC1	761026599	ZTOMUDBPGHJIEC-UHFFFAOYSA-N	412.487	-0.252	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCOCCS(C)(=O)=O	765645334	HEIXRQWNHIQYGV-GFCCVEGCSA-N	403.482	-0.598	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N(C)CC(=O)N2CCC(C(=O)O)CC2)cc1	767135338	IGDUQGCFXPUJKW-UHFFFAOYSA-N	421.475	-0.007	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H](C)[C@@H]2CCCN(C(=O)OC)C2)CC1	808032665	ZMNWWVQWOWSUKW-HZPDHXFCSA-N	423.514	-0.584	30	20	HBED	
Cn1c(=O)c2ccc(C(=O)NS(=O)(=O)c3cncc(C#N)c3)nc2n(C)c1=O	813982752	RCUXUQZHNGSGHX-UHFFFAOYSA-N	400.376	-0.982	30	20	HBED	
O=C(NCCO)C1CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1	1332159650	DNEJAHAGEWNXGD-UHFFFAOYSA-N	408.480	-0.538	30	20	HBED	
C[C@@H](CC#N)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCNS(C)(=O)=O	1509953990	MVTSHHZMVZBFBJ-NWDGAFQWSA-N	404.518	-0.532	30	20	HBED	
CCOCc1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1C[C@]1(O)CCS(=O)(=O)C1	1616925367	YAKDWWYUACGNRU-CRAIPNDOSA-N	424.527	-0.459	30	20	HBED	
COCCN(C)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](C#N)C1	1749774218	IVMJGCIRDRHDIT-KBPBESRZSA-N	415.520	-0.805	30	20	HBED	
COC(=O)NCC(=O)N1CCO[C@@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1779067103	NMNDUMIUVHRRNB-HXUWFJFHSA-N	407.467	-0.129	30	20	HBED	
C=CCC(F)(F)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CC(=O)NC1=O	1793834179	HLJCLYLTHHPNPP-GNXNZQSNSA-N	400.382	-0.661	30	20	HBED	
C[C@@H](Cn1cncn1)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1797896506	ORTXYKNHZLAZMH-NXOAAHMSSA-N	417.514	-0.214	30	20	HBED	
N#Cc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CN(CCO)CCO)C3)cc1	1798925808	PLOSALPSMCPHGM-OPVJXMOQSA-N	416.478	-0.952	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CC(=O)Nc1ccc(F)cc1	1799036856	LZVXSMUODGYAIB-NXCRSVRDSA-N	417.393	-0.168	30	20	HBED	
COCCOCCOCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)S)C2	1800840091	PZZTYZPMJSWMNP-MPTYRVRUSA-N	404.529	-0.036	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)/C=C(/C)C(=O)O)C2)C1	1829773756	UDWMSQVEHZWNPH-ZKYHQKQRSA-N	421.450	-0.668	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(=O)c3ccco3)C2)C1	1831387426	PJJKVSZBSINCDK-MGPUTAFESA-N	404.419	-0.043	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cncnc3C)C2)C1	1831396960	UBPUKRLQLGBTFP-OXJNMPFZSA-N	402.451	-0.107	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCOCC3)C2)C1	1831424260	GFEFQICGFIZNDO-XLIONFOSSA-N	411.499	-0.634	30	20	HBED	
CNc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cc1	1835611379	UNZITZLXCIBSHY-HXUWFJFHSA-N	401.419	-0.114	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)COC(=O)C(F)(F)F)CCO2)C1	1837319959	OVUZMEUXFPGUKZ-HZMBPMFUSA-N	414.402	-0.133	30	20	HBED	
CN(C)CC(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/O[C@@H]3CCCCO3)CCO2)C1	1837527647	RRGZYAIGOSUFJY-SMFJMBPBSA-N	412.487	-0.467	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@@]2(COCCN(C(=O)c3cnc(O)[nH]3)C2)C1	1837564274	FGSRCRLDXIUWIF-HBRDKIMXSA-N	417.422	-0.103	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cnc3c(c1)NC(=O)CS3)CCO2	1839579151	VXYHWLWDNYOSCR-IBGZPJMESA-N	416.459	-0.171	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@H]2CNC(=O)C2)CCO3)c1	1839872178	JKAWNUISHUDKOC-AUUYWEPGSA-N	401.423	-0.908	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cn4ccsc4n3)C2)C1	1840042216	GZZQNODWLZCPTK-SFHVURJKSA-N	418.431	-0.446	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)N3CCN(C)CC3)C2)C1	1840162813	INWJNNIHEPIDOQ-GJYPPUQNSA-N	414.572	-0.603	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)n3cnnn3)C2)C1	1840295471	QMTLJGHRFWDVFW-APWZRJJASA-N	404.471	-0.116	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)CN2C(=O)CNC2=O)c1	1848034499	WHTYJOWKVIPKRP-HOTGVXAUSA-N	411.418	-0.066	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)N[C@H]1CCCN(S(C)(=O)=O)C1	464940869	FCMPDBVOXVZYPK-KGLIPLIRSA-N	407.500	-0.008	30	20	HBED	
N#Cc1nc(N)n(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C#N	490143812	NKSDCKRHJLFHAY-UHFFFAOYSA-N	415.435	-0.132	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1CCSC	505666640	XNCCXXPTPBKHGW-UHFFFAOYSA-N	421.548	-0.420	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCc2ccc(-n3cccn3)cc2)CC1	555812459	QDWJESFMUAIILJ-UHFFFAOYSA-N	424.505	-0.023	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H]2CCN(c3cnn(C)c3)C2=O)cc1	735477283	PPZNGUKTXBNSFV-INIZCTEOSA-N	401.448	-0.133	30	20	HBED	
Cc1cc(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)nc2c1c(=O)n(C)c(=O)n2C	739139262	MMFJTFMSYQMYQU-UHFFFAOYSA-N	413.415	-0.069	30	20	HBED	
C#Cc1cccc(NC(=O)C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c1	918435425	DHNBSHPVRWQMGB-UHFFFAOYSA-N	419.507	-0.757	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCC[C@@H](NC(C)=O)C2)c1	919020596	MKICKYZSCQTPPN-MRXNPFEDSA-N	421.475	-0.118	30	20	HBED	
N#Cc1cn(CC(=O)NCc2ccc(CN3CCS(=O)CC3)cc2)c(=O)nc1O	1299734015	PNVFCRYUOASJOF-UHFFFAOYSA-N	415.475	-0.299	30	20	HBED	
C=CCN(C(=O)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1)[C@H]1CCS(=O)(=O)C1	1317985029	YLPXUBVJFKVTIL-HZSPNIEDSA-N	404.510	-0.776	30	20	HBED	
Cc1cc(C(=O)NCC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C(C)(C)C#N)no1	1792632331	QRDMMNVEUTZLJK-YWVIFJGQSA-N	403.439	-0.148	30	20	HBED	
CC(C)[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc2n(n1)CCNC2=O	1794972871	VKJZEFCIQCNELI-VZAMPYOESA-N	421.523	-0.216	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CC[S@](=O)CC	1797603451	QSEXICDZWBTRQW-KHSOHRCDSA-N	411.524	-0.407	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](COC(C)=O)OC(C)=O	1797787008	UCHRFJBGBSZKOI-SOGIYBJLSA-N	424.450	-0.891	30	20	HBED	
O=C(O)C#CC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1n[nH]c3c1CS(=O)(=O)C3)C2	1801988745	LQGWNHGUECAKHN-JGPRNRPPSA-N	406.420	-0.822	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC2(CCCN(C(=O)C[C@@H]3NC(=O)NC3=O)C2)CC1	1806840672	GACDMVAOZSRRCP-CABCVRRESA-N	404.467	-0.146	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC[C@H]1c1cc(NC(=O)[C@@H]2C[C@H](O)CN2)n[nH]1	1820748032	NYWTYLQWRGXAEW-VCDDEGKWSA-N	416.482	-0.017	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3ncccn3)C2)C1	1831388438	YLVPBWXZULUXGR-OXJNMPFZSA-N	402.451	-0.486	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3nc(C)no3)C2)C1	1831424330	HXEJDUATKKLVPQ-IFXJQAMLSA-N	408.455	-0.032	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCC(=O)NC3)C2)C1	1832448173	QYNRVVLFXYFTGL-HNAYVOBHSA-N	411.524	-0.112	30	20	HBED	
COc1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C4(C#N)CC4)C3)C2)n(C)n1	1833442123	AKRZBWHSEZXQSQ-IBGZPJMESA-N	403.439	-0.198	30	20	HBED	
NC[C@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)c1ccccc1	1835823608	VXOVJZPIPVZQIB-LAUBAEHRSA-N	415.446	-0.727	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1c[nH]c3cnccc13)CCO2	1837180508	XACQFKVKWMAAJX-FQEVSTJZSA-N	412.402	-0.279	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@H](COC)NC(C)=O)CCO3)C1	1837728024	RPILURZUUGDHJW-PXNSSMCTSA-N	409.483	-0.440	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H]4CNC(=O)O4)C3)C2)c1	1838733334	YXNZDHDXVSJWJR-KSSFIOAISA-N	403.395	-0.935	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)C(OC)OC)C2)C1	1839173429	PFEJMWFQQFPDHS-LJQANCHMSA-N	414.455	-0.429	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc(CC#N)cc3)CCO2)C1	1839363321	DSNDJZXAVFMORR-KKSFZXQISA-N	414.462	-0.043	30	20	HBED	
C[C@@H](Nc1cccnc1)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041275	BIQKVEGRNRFMBD-QRWLVFNGSA-N	416.434	-0.574	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@]2(CN(C(=O)CCS(C)(=O)=O)CCO2)C1	1840548608	OFEFJOFDSFSRGR-KRWDZBQOSA-N	420.553	-0.203	30	20	HBED	
CS(=O)(=O)Cc1ccc(C(=O)N2CCCC23CN(C(=O)C#CC(=O)O)C3)cn1	1843216643	IDEXQXSSWWLXKW-UHFFFAOYSA-N	405.432	-0.469	30	20	HBED	
CN(CC(=O)N1CCCC12CN(C(=O)/C=N/O[C@H]1CCCCO1)C2)C(=O)C(=O)O	1845809891	GRHIEXIJTXIUMI-OMPOGXFXSA-N	410.427	-0.738	30	20	HBED	
CC(C)(C)OC(=O)NCC[C@H](O)C(=O)N1CC2(CCCN2C(=O)C#CC(=O)O)C1	1846196284	HIXZXAQVWWSKEI-ZDUSSCGKSA-N	409.439	-0.447	30	20	HBED	
CC(C)(C)OC(=O)N[C@@]1(C(=O)N2CC3(CCCN3C(=O)C#CC(=O)O)C2)CCOC1	1846196352	OCJTUIXIGDCXOU-FQEVSTJZSA-N	421.450	-0.038	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCCN(S(C)(=O)=O)CC1	480111084	NTQBICYVCOYLOW-ZDUSSCGKSA-N	414.509	-0.281	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)nn1CCC#N	505055212	PFJOYCYVBXVUCS-HNNXBMFYSA-N	401.471	-0.191	30	20	HBED	
C=CCn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1	508473547	PGVNKKKBRTWVAE-UHFFFAOYSA-N	401.471	-0.373	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN([C@H](C)C(=O)NC3CC3)CC2)CC1	512467245	AZIPDSYBSSRZFQ-MJGOQNOKSA-N	404.559	-0.037	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2c(C)cnn2C)c1=O	552006449	DXGIRBGDJBYJJY-UHFFFAOYSA-N	401.492	-0.230	30	20	HBED	
C[C@H]1CN(C(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)C[C@@H](C)S1(=O)=O	558543030	CZGOUAKGTZMIMV-BETUJISGSA-N	416.463	0.171	30	20	HBED	
N#Cc1cccc(N2CCN(C(=O)C(=O)NCCCCN3CCOCC3)CC2)n1	566752235	IBWPGSFFJLUBRA-UHFFFAOYSA-N	400.483	-0.170	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC2CCN(c3cc(C)[nH]n3)CC2)CC1	583526615	TVAYVBCDUGUINE-UHFFFAOYSA-N	417.514	-0.750	30	20	HBED	
CCNC(=O)CN1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1	603488403	WUNLDMJLMBKWJV-UHFFFAOYSA-N	407.496	-0.541	30	20	HBED	
C[C@H](NC(=O)c1ccc(-n2ncc(C#N)c2N)cc1)C(=O)N1CCS(=O)(=O)CC1	609448097	WIZACJSNHZINAZ-LBPRGKRZSA-N	416.463	-0.299	30	20	HBED	
Cc1ccc(C(=O)N2CCC[C@H]2CS(N)(=O)=O)cc1S(=O)(=O)NCC#N	609623686	YTYQVIYAOLWCHY-ZDUSSCGKSA-N	400.482	-0.310	30	20	HBED	
CN(CC(=O)N[C@H]1CCN(c2cnn(C)c2)C1=O)S(=O)(=O)c1ccc(C#N)cc1	609788870	USMQJMBNPWPRSD-INIZCTEOSA-N	416.463	-0.166	30	20	HBED	
COC[C@H](O)CNC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1	735592104	SXUJKXRWNDHUPA-LKCUONQHSA-N	412.468	-0.439	30	20	HBED	
CCOC(=O)CON=C(C(=O)NC[C@@H]1CCC[C@@]12NC(=O)NC2=O)c1cc[nH]n1	772329891	LKEOPKWPKUATIZ-DYZYQPBXSA-N	406.399	-0.812	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)[C@@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1	783616592	LSJGXDLMNWRIGR-GFCCVEGCSA-N	415.493	-0.596	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N[C@H](C)COC)sc(=Cc2c(C)cnn2C)c1=O	795188162	VXXSULGXOGOXEI-CYBMUJFWSA-N	419.507	-0.748	30	20	HBED	
C[C@@H](C(=O)OCC(=O)N1c2ccc(S(N)(=O)=O)cc2C[C@H]1C)n1cnc(C#N)n1	798746194	PUQJJWXTAJGFST-MNOVXSKESA-N	418.435	-0.121	30	20	HBED	
Cn1cc(S(=O)(=O)NN=C2CCCc3cc(C(=O)O)ccc32)c(=O)n(C)c1=O	814883422	NAYZLCQKKAFWHX-UHFFFAOYSA-N	406.420	-0.199	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1ccc(N2CCN(C(=O)OC)CC2)nc1	815553289	WLFRSVGGKBOBLZ-UHFFFAOYSA-N	404.427	-0.673	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)N2CCN(C(C)=O)CC2)cc1	858005230	FKKNJLXCIAWNDR-CQSZACIVSA-N	421.475	-0.166	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)NCCS(N)(=O)=O)c1	918213208	JCGBPOAPBUDDMS-QGOAFFKASA-N	403.486	-0.091	30	20	HBED	
C[S@@](=O)c1nncn1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	1321566350	MIGUHWWPDQNHBP-HHHXNRCGSA-N	422.492	-0.580	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CCc1ccn(C)n1	1706889812	JGKIWMKUYTWCJM-JSGCOSHPSA-N	408.488	-0.407	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2CCS(=O)(=O)CC2CC2)CCO1	1770747687	JITNLNSZWRYXND-KGLIPLIRSA-N	408.484	-0.217	30	20	HBED	
C[C@H](S)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@@H](O)N1CCOCC1)C2	1782182250	MOFMTVOHHIDJTP-GARXJVFOSA-N	401.529	-0.531	30	20	HBED	
Cn1nncc1C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/O[C@H]3CCCCO3)[C@H]2C1	1788655358	DPFKDAHFGYUJJB-VSDWSDHUSA-N	420.470	-0.063	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](COC)NC(C)=O)[C@H]2C1	1788773187	NVMSTVIRABVLHN-QSGXVVIFSA-N	411.499	-0.292	30	20	HBED	
C=C(C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CC[C@H](N)C(N)=O)C[C@@H]21)C(F)(F)F	1790881693	JRJOZMFBIRPEGA-CYDGBPFRSA-N	406.405	-0.323	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)n1ccnc1)C2	1792484801	SHDXARNLUWCLOZ-ZVRDBITFSA-N	401.467	-0.108	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCCN(C)C1)C2	1792489682	HPVWQZLDQCQWJC-KBGCSPIHSA-N	404.511	-0.224	30	20	HBED	
CCc1nn(C)c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)c1Cl	1794425075	KQYSUICLPDRMBX-CULMDFNYSA-N	408.842	-0.073	30	20	HBED	
O=C(/C=C/C(=O)c1cccs1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1=NNC(=O)C1)C2	1796446418	UGVQKFBJHINZPS-YGZPADNSSA-N	416.459	-0.048	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](O)N1CCOCC1	1797803107	NOEXBDOXEYPLJO-UONLAYADSA-N	407.511	-0.005	30	20	HBED	
CC(C)CNC(=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@H]1CCCCO1	1797811096	HHUHRMWQSYHRMX-LVOLFEDOSA-N	424.498	-0.123	30	20	HBED	
O=C(/C=C/C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1C[C@H](O)CN1)c1cccs1	1799139634	JNRGOXVYNOHYRX-MCZZKAMLSA-N	419.503	-0.201	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)c2cc(C(=O)O)ncn2)[C@@H]1c1cccnc1	1812874886	NJHYVOKQDVMWGV-SCLBCKFNSA-N	423.385	-0.023	30	20	HBED	
CC(C)c1nc(CC(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)no1	1832791720	KWYHUPPLWZZIPX-IBGZPJMESA-N	420.422	-0.720	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)CC[C@@H](N)C(N)=O)CC2)CC1	1834733651	DMXOCDIJARDGTJ-CRAIPNDOSA-N	421.542	-0.811	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)c4n[nH]cc4[N+](=O)[O-])C3)C2)CC1	1835344439	DSSTWQTZXIFRSU-KRWDZBQOSA-N	404.383	-0.308	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnnn3C)C2)C1	1837394441	ALDKEFMZUCSDGU-HNAYVOBHSA-N	407.471	-0.542	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCNC(C)=O)C2)C1	1837403205	IUNIRYRPTMTQKT-OXJNMPFZSA-N	411.499	-0.458	30	20	HBED	
C[C@@H](S)C(=O)N1CCC(OC2CCN(C(=O)CN(C)C(=O)C(=O)O)CC2)CC1	1838728721	FGNOOVXWKRMCGW-GFCCVEGCSA-N	415.512	-0.154	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)N(C)C)C2)C1	1840291517	SGLZLRYPEGNAHC-HXUWFJFHSA-N	408.499	-0.092	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC2(CCCN2C(=O)c2cc3n(n2)CCNC3=O)C1	1842564103	OVPODIYVQXUNDX-UHFFFAOYSA-N	415.450	-0.047	30	20	HBED	
COc1ccc(CC(=O)N2CC3(CCCN3C(=O)[C@@H](N)CCC(N)=O)C2)c(C#N)c1	1842880859	AGISNRMVUGHQBG-KRWDZBQOSA-N	413.478	-0.094	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](C(=O)N2CCCC23CN(C(=O)C#CC(=O)O)C3)[C@@H](O)C1	1845108924	XAGBLUMQRUZARM-KBPBESRZSA-N	421.450	-0.494	30	20	HBED	
N#Cc1ncn(CC(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)n1	27723414	AJTVSEDOIWLHGZ-UHFFFAOYSA-N	404.452	-0.372	30	20	HBED	
CCOc1cc(N2CCN(C)CC2)ccc1NC(=O)C(=O)NCC(=O)NCC#N	508969561	NIZOHGVSKXAIQB-UHFFFAOYSA-N	402.455	-0.468	30	20	HBED	
CCN(C[C@H](C)C#N)C(=O)CN1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1	532352079	ACUXVRRUEJICFD-IKGGRYGDSA-N	415.560	-0.034	30	20	HBED	
C[C@H](C(=O)NC1CC1)N1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	557564158	PFIIGJCNPGYMQZ-CQSZACIVSA-N	419.507	-0.352	30	20	HBED	
C[C@H](CNC(=O)CN=c1ccc(C#N)c[nH]1)N(C)C(=O)CN=c1ccc(C#N)c[nH]1	560678893	QOVAXTJMJOAVGJ-CQSZACIVSA-N	406.450	-0.449	30	20	HBED	
C=CCNc1nnc(S(=O)(=O)[C@@H](C)C(=O)N(CC)[C@H]2CCS(=O)(=O)C2)s1	563495227	CIHTUDUVMMUNHA-QWRGUYRKSA-N	422.554	0.334	30	20	HBED	
COc1ccc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CC(N)=O)c2=O)cc1C	608911010	CTRPGFWAXRYSRT-UHFFFAOYSA-N	414.487	-0.260	30	20	HBED	
N#Cc1ccc(N2CCC[C@@H]2C(=O)N2CCN([C@@H]3CS(=O)(=O)C[C@H]3O)CC2)cc1	615931420	SOYXCYFFKWIJEJ-GUDVDZBRSA-N	418.519	-0.171	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N(C)OC)cc2)C1=O	748522341	BOQDOOFQYAZZSD-UHFFFAOYSA-N	410.408	-0.216	30	20	HBED	
CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1CCOC	763438939	ZVYWYAIRAFPHPI-UHFFFAOYSA-N	418.519	-0.059	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)[C@@H]1CCCO1	809308873	KRQYWPJEKLILLZ-MSOLQXFVSA-N	419.503	-0.042	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)NCCCN(CC)S(C)(=O)=O)cc1	918372751	QXKASLXXIAJRGY-UHFFFAOYSA-N	401.510	-0.001	30	20	HBED	
N#C[C@@]1(C(=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)CC12CCCC2	1565965921	SYXOKJQDLSSVNX-DNVCBOLYSA-N	408.524	-0.092	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H]2CCCN2CCCO)CCO1	1620355613	LDEQUWWSIOWUHC-OAGGEKHMSA-N	403.487	-0.195	30	20	HBED	
COC(=O)[C@@H]1CN(C)CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)C1	1630138877	RYSVVAVPDKGJFZ-DZGCQCFKSA-N	408.480	-0.212	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1CC1(O)CCOCC1	1723936018	VKXNFJWFZMESHB-IUODEOHRSA-N	416.479	-0.128	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)C2)C1	1778116225	HFGPHWDMYIPEIT-CXAGYDPISA-N	419.569	-0.194	30	20	HBED	
NC(=O)CC[C@H](N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C/N=C/c3ccco3)[C@H]2C1	1788678227	SDDWDXMDOXXIKM-ATBQEXRDSA-N	419.482	-0.729	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)COc3ccc(O)nn3)[C@H]2C1	1790589028	SETGDCKLJMRIDF-UGUYLWEFSA-N	418.450	-0.421	30	20	HBED	
C=CCC(F)(F)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](O)N3CCOCC3)C[C@@H]21	1790878237	NXXIZHSBOWWJEP-YHUYYLMFSA-N	417.453	-0.172	30	20	HBED	
Cn1ncnc1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2	1794569904	MRXVMBRXCDJAOX-SCAQPMJSSA-N	401.467	-0.283	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)O	1800755232	UVRBDLXGMYMSOA-QMHWVQJVSA-N	409.483	-0.127	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@@H](CNC(=O)[C@@H](N)CCC(N)=O)[C@@H]1c1cccnc1	1807041890	GIDJUWFBBGKOLP-WMEZAQDKSA-N	415.494	-0.282	30	20	HBED	
N#CC1(C(=O)N2CC[C@@H](CNC(=O)CN(CCO)CCO)[C@@H]2c2cccnc2)CC1	1812714518	UVVLRNFADUGSLH-HKUYNNGSSA-N	415.494	-0.322	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CCCC[C@H]1c1cc(NC(=O)C#CC(=O)O)n[nH]1	1822201880	WNXYEOHPIJEXNN-NHYWBVRUSA-N	407.383	-0.446	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)nc(O)n3)C2)C1	1831425904	WRXASOHVHREPNH-BFUOFWGJSA-N	422.438	-0.451	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)CNC(=O)N(C)C)CC2)CC1	1833143467	LINQQUAYOCTNBW-INIZCTEOSA-N	421.542	-0.133	30	20	HBED	
O=C1NC(=O)[C@H](CC(=O)N2CCC(OC3CCN(C(=O)C#CC4CC4)CC3)CC2)N1	1836823086	OTIWBHOGIVXLBM-KRWDZBQOSA-N	416.478	-0.004	30	20	HBED	
C[C@H](Oc1ccccc1)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1839951972	FTZNSHZTKGWUTQ-HRAATJIYSA-N	416.430	-0.002	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C(F)(F)F)CC3)C2)C1	1840042943	XXDIZGZMXOUVQN-HNNXBMFYSA-N	404.341	-0.127	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840043481	AYMSCMXXACTNDS-HXUWFJFHSA-N	415.377	-0.145	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CN1C(=O)C=CC1=O)CCO2	1840261802	ZQHFVVDWOHMUPW-IBGZPJMESA-N	423.491	-0.713	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1840295618	YFXHFODBISIHOX-NRFANRHFSA-N	417.462	-0.439	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@]3(CN(C(=O)CNC(N)=O)CCO3)C2)c1	1840920233	DPJPTVDLKGSTBJ-IBGZPJMESA-N	401.423	-0.703	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)CN1CCN(C(C)=O)CC1)C2	1841054812	LRSOECXDSYCIRH-WAYWQWQTSA-N	417.510	-0.788	30	20	HBED	
C=CCNC(=O)Nc1ccc(NC(=O)C(=O)NCC2CN(S(C)(=O)=O)C2)cc1	427296260	NHZODRAGPJDMFD-UHFFFAOYSA-N	409.468	-0.060	30	20	HBED	
N#CCCn1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)n1	469547962	VFCXOTVYEXBMED-LBPRGKRZSA-N	402.436	0.436	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	510006177	RGAUWVRXOXZSQL-NSHDSACASA-N	405.458	-0.059	30	20	HBED	
N#Cc1ccc(=NCC(=O)NCC2(NC(=O)CN=c3ccc(C#N)c[nH]3)CC2)[nH]c1	515665550	FGWVCHRMLMDNBI-UHFFFAOYSA-N	404.434	-0.647	30	20	HBED	
C=CCn1c(O)nnc1S(=O)(=O)CC(=O)N1CCN(C(=O)c2ccco2)CC1	556410865	XQAREMOICIMYIM-UHFFFAOYSA-N	409.424	-0.479	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccc(S(C)(=O)=O)cc2)c(=O)n1C	604118595	PBVLYVAAOWZTCG-UHFFFAOYSA-N	405.501	-0.120	30	20	HBED	
Cn1cc(S(N)(=O)=O)cc1C(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1	646728781	RLVYGGKKCBGZTN-UHFFFAOYSA-N	402.436	-0.529	30	20	HBED	
C=C(C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](NS(C)(=O)=O)C1	670199388	XSXTXUASOVUTCI-STQMWFEESA-N	420.561	-0.018	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)CC1	728536080	IMIKIPYSACQQEA-QFIPXVFZSA-N	423.473	-0.727	30	20	HBED	
CCn1c(=O)n(CC(=O)[C@H](C#N)C(=O)N2CCS(=O)(=O)CC2)c2ccccc21	732907881	FNXJELNMZVDPHQ-ZDUSSCGKSA-N	404.448	-0.211	30	20	HBED	
N#CCOc1cc(F)ccc1NC(=O)C(=O)N1CCN(C(=O)Cn2cnnn2)CC1	761160737	OYKNNQYFZFIOEH-UHFFFAOYSA-N	416.373	-0.976	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCCC[C@@H]1CS(N)(=O)=O	769586990	RYRBOIASENOGEE-TZMCWYRMSA-N	414.509	-0.105	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)NCc2cnn[nH]2)cc1	783930656	KPTSEDMATQVSLZ-STZFKDTASA-N	405.440	-0.128	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)[C@@H]3C[C@H]4CC[C@@H]3O4)[C@@H]3CS(=O)(=O)C[C@@H]32)nn1	1054788455	YXUBHJYJVYVHNS-LJIZCISZSA-N	403.464	-0.270	30	20	HBED	
C=CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(=O)(=O)N(C)C)CC1	1347330885	BKJBZAJNHCXUGY-CYBMUJFWSA-N	418.545	-0.705	30	20	HBED	
Cc1nn(C)c(N2CCN(S(=O)(=O)C[C@@H]3CCCS(=O)(=O)C3)CC2)c1C#N	1668620445	JIPSQEVBJCYODY-CQSZACIVSA-N	415.541	-0.123	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1CCS(C)(=O)=O	1741675555	CXWGDLIOCPLUEU-AWEZNQCLSA-N	409.516	-0.363	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCO[C@]2(CCN(C(=O)[C@H](O)N3CCOCC3)C2)C1	1779088916	HCCMFSKCCRWSRJ-RBBKRZOGSA-N	413.474	-0.481	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C2=NNC(=O)C2)C1	1779310253	HTBCCGRNWKVQQT-FOIQADDNSA-N	420.466	-0.114	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C(=O)Nc2cccnc2)C1	1779489460	VADDGWQCOLDHGW-FOIQADDNSA-N	414.418	-0.378	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1cc(=O)nc3sccn13)CCO2	1783566850	MBOAEELDZWOZRB-SFHVURJKSA-N	416.415	-0.713	30	20	HBED	
COC(=O)NCC(=O)N1CC[C@@]2(CN(C(=O)/C=N/O[C@@H]3CCCCO3)CCO2)C1	1784259969	PSOYKZCZWCMPRH-SOOUNPCTSA-N	412.443	-0.299	30	20	HBED	
CC(C)[C@@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CC[C@H](N)C(N)=O)C[C@@H]21	1784532781	FJIRIFDOUJJMIR-SMSYFYOWSA-N	400.545	-0.487	30	20	HBED	
N#CC1(C(=O)N2CC[C@@]3(CN(C(=O)c4cc5n(n4)CCNC5=O)CCO3)C2)CCC1	1785365668	MPHSLBNOHFTLSY-HXUWFJFHSA-N	412.450	-0.236	30	20	HBED	
NC(=O)[C@H](N)CCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#Cc3ccccc3)C[C@@H]21	1786888479	PEKMBXQSJHRGKG-OKYOBFRVSA-N	412.490	-0.389	30	20	HBED	
C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3ccc(CS(C)(=O)=O)nc3)[C@H]2C1	1787251118	JPXXRHAGMHBGQU-XIRDDKMYSA-N	405.476	-0.147	30	20	HBED	
C[C@H](NC=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@H]3CCCCO3)C[C@@H]21	1789876661	FSIKYMUQCLMBQM-MRBVTGPESA-N	410.471	-0.370	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3CCCS3(=O)=O)[C@H]2C1	1790745495	RTNMIJDZSQCJRW-WOYTXXSLSA-N	412.508	-0.418	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ccccc3-n3nccn3)C[C@@H]21	1791078215	PBGNOECBSYWNNS-ZVZYQTTQSA-N	423.429	-0.051	30	20	HBED	
CN[C@@H](CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2)C(=O)O	1795642342	ONDXRQOAOMMWPG-MBYQOVKHSA-N	406.439	-0.649	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1(O)CCCCC1	1797780986	SIFTUXLWZMJFRO-OAFZBRQQSA-N	405.495	-0.214	30	20	HBED	
NC(=O)CC[C@H](N)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/O[C@H]1CCCCO1	1798494576	IJKFBXOCYNPTET-MLWPNDLSSA-N	409.487	-0.254	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)n1cnnn1)C2	1799305355	CGOQQDSJLFDVRX-AYDFFVQHSA-N	406.443	-0.667	30	20	HBED	
N#Cc1cccc(CCC(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H](N)CN)C3)C2)c1	1830460199	DMUXWXNUEHSUBN-RXVVDRJESA-N	415.494	-0.767	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc(N(C)C)o3)C2)C1	1831391366	ODIZBPBMAQSFKN-MGPUTAFESA-N	420.466	-0.151	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccnnc1)CCO2	1834022513	ZBSXVPGWLNKZNV-HZQHCPKGSA-N	415.450	-0.595	30	20	HBED	
Cc1cc(C(=O)NCC(=O)N2CCOC[C@@]3(CN(C(=O)CC#N)CCO3)C2)no1	1834760406	BTVLFFFLXWBDNV-GOSISDBHSA-N	405.411	-0.917	30	20	HBED	
C[C@H](CN)C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/O[C@H]3CCCCO3)CCO2)C1	1837527042	JAZXXKTYWJJZHH-JGUZKVMQSA-N	412.487	-0.433	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)n[nH]3)C2)C1	1839225086	XIELIFGTMRKTBP-SCLBCKFNSA-N	409.443	-0.014	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)ON=C(C)C)CCO2	1839227791	YMZDWDSWFQWZIQ-JXXFODFXSA-N	424.498	-0.066	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccncc3=O)CCO2)C1	1839662653	YJIMZTGVSDLEOP-HKUYNNGSSA-N	424.523	-0.346	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)CC[C@H](N)C(N)=O)C2)C1)C(F)(F)F	1839892430	MPVAZABLZWGTPS-BLLLJJGKSA-N	422.404	-0.846	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc4cccnc4n3)C2)C1	1840042463	WUBPXVUSLSKZBH-NRFANRHFSA-N	424.413	-0.212	30	20	HBED	
C=CCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)NS(=O)(=O)CC)C2)C1	1840171712	WFNRTMSAYKONID-WMLDXEAASA-N	403.501	-0.653	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc(S(C)(=O)=O)c(F)c1)CCO2	1840772434	QWNIAGBKFZZVTH-IBGZPJMESA-N	424.450	-0.068	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)CN4C(=O)C=CC4=O)C3)C2)CCC1	1840816447	TXLFLJFIDHZSHS-HXUWFJFHSA-N	416.434	-0.938	30	20	HBED	
CC(C)NS(=O)(=O)NCCNC(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	429004819	FJZLRXPVARQSGV-INIZCTEOSA-N	422.511	-0.209	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CC[C@@H](C(=O)N3CCCC3)C2)CC1	430469676	DVCVBGZRWBWFQS-SJORKVTESA-N	419.526	-0.660	30	20	HBED	
Cn1ccc(=O)n(CCCNC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)c1=O	431648047	NBNFKYACIJJBSH-UHFFFAOYSA-N	404.448	-0.460	30	20	HBED	
C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(S(=O)(=O)CC)CC1	508809638	MNXOBAVIPIALCY-GFCCVEGCSA-N	406.534	-0.454	30	20	HBED	
CCn1c(CCC(=O)NCC(=O)NCC#N)nc2cc(S(=O)(=O)N(C)C)ccc21	553641304	SXCCMOWAEIEJLQ-UHFFFAOYSA-N	420.495	-0.005	30	20	HBED	
C=CCCCNC(=O)C(=O)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1	565443525	LQTQGJSNNBDNSP-GJZGRUSLSA-N	402.517	-0.433	30	20	HBED	
CCOC(=O)[C@@H]1CCC(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[C@@H](C)C1	761266192	FEVUOAFSQMTEGI-WDEREUQCSA-N	400.457	-0.282	30	20	HBED	
N#Cc1c(F)cccc1S(=O)(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	780760033	LWLLUMMGTUQYPW-KBPBESRZSA-N	403.457	-0.527	30	20	HBED	
C=CCNC(=O)NC(=O)[C@@H](C)OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	887564427	NCLOTLWVZMPSEI-MNOVXSKESA-N	414.440	-0.905	30	20	HBED	
CS(=O)(=O)N1CC[C@H](Cn2c([C@H]3CCOC3)nnc2N2CCO[C@@H](C#N)C2)C1	1712703774	KUTGRASUXBDQIR-KKUMJFAQSA-N	410.500	-0.208	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ccnn3C)C[C@@H]21	1783530101	FNKAUHPCLCDGSI-HBRMBBLDSA-N	401.467	-0.128	30	20	HBED	
COC(=O)c1ccc(CC(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)s1	1783566045	XBOSBILRRRGPBJ-LJQANCHMSA-N	420.443	-0.005	30	20	HBED	
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O)N1CSCSC1	1800777150	HQNQVSUGSDBVKC-JFILPPLUSA-N	413.521	-0.293	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1CCc2nc(NC(=O)CN3C(=O)C=CC3=O)sc2C1	1826322128	KOJCZJUXBYQTGC-SECBINFHSA-N	402.388	-0.932	30	20	HBED	
COc1cnc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC4CC4)CCO3)C2)cn1	1831213385	QYTWPEZTSDDWEH-HXUWFJFHSA-N	400.435	-0.031	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)NS(=O)(=O)CC)CCO2	1831329355	OEOVIXXBZSWGRZ-QAPCUYQASA-N	415.512	-0.816	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CCC([C@H]2CCCCN2C(=O)C#CC(=O)O)CC1	1831671000	KIINJMBLWFSRBV-PBHICJAKSA-N	409.439	-0.241	30	20	HBED	
C=CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)[C@@H]3C[C@H](O)CN3)CC2)CC1	1833477503	LOSXKXCBUWVHTG-MNEFBYGVSA-N	408.543	-0.128	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3c(F)c(C)nn3C)CCO2)C1	1833702564	DOHQSBFZVILQKT-FOIQADDNSA-N	422.457	-0.024	30	20	HBED	
N#CC1(C(=O)N2CCC(N3CCC(NC(=O)C[C@H]4NC(=O)NC4=O)CC3)CC2)CC1	1833761137	LGXWOVYZMSGQOJ-OAHLLOKOSA-N	416.482	-0.540	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ncccn1)CCO2	1834288689	CWPOUHIJRMJWIP-BBIZLLLXSA-N	415.450	-0.595	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc3cccnc3[nH]1)CCO2	1837011121	FTKIDEGYUHHUBC-FQEVSTJZSA-N	412.402	-0.279	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)CCc4nc(N)n[nH]4)CCO3)C2)CC1	1837271795	FMOJRWSJBMRGAX-GOSISDBHSA-N	403.443	-0.920	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3noc(C)n3)C2)C1	1837393128	KXHJZOJJIPPYEN-YWZLYKJASA-N	422.482	-0.050	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(CN(C(=O)CNC(C)=O)CCO2)C1	1839860181	FSTCHJAVRNFRMG-LJQANCHMSA-N	411.455	-0.912	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCOC[C@@]3(CN(C(=O)CCC(N)=O)CCO3)C2)cc1	1839861212	LFZLUFNOSRKZQQ-OAQYLSRUSA-N	414.462	-0.177	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCOCC3)C2)C1)C(F)(F)F	1839892592	VWTMQAAMESLZAV-KRWDZBQOSA-N	421.416	-0.107	30	20	HBED	
O=C(CNCP(=O)(O)O)N1CC2(CCCN2C(=O)/C=N/O[C@H]2CCCCO2)C1	1844300062	JBGYWWPBNKZFFE-UPAIAECRSA-N	418.387	-0.556	30	20	HBED	
CC(C)(C)OC(=O)N1CC[C@](O)(C(=O)N2CCCC23CN(C(=O)C#CC(=O)O)C3)C1	1846412541	NJYKQMNRIXKUPQ-HXUWFJFHSA-N	421.450	-0.350	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(OC[C@H](O)CN(C)C)cc2)C1=O	426872228	UPURGLVVZHVFGQ-CQSZACIVSA-N	404.423	-0.097	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@H]1CCN(c2cnn(C)c2)C1=O	482222151	FYFLSEDOTCIQGK-WBMJQRKESA-N	416.463	-0.120	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)CN3C(=O)[C@@H]4[C@H]5CC[C@@H](O5)[C@@H]4C3=O)C2=O)cc1	485997667	BKESTOYMTNEWKS-RTYCURFASA-N	422.441	-0.062	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)N[C@@H]1CCCN(c2ccnn2C)C1	561679186	DYKNWCDREDWZNZ-CYBMUJFWSA-N	413.486	-0.227	30	20	HBED	
Cc1nc(CN2CCN(C(=O)CNS(=O)(=O)c3cccc(C#N)c3)CC2)n[nH]1	569057140	ULYUXZJDHTYXLU-UHFFFAOYSA-N	403.468	-0.393	30	20	HBED	
CCOC(=O)CNC(=O)[C@@H]1COCCN1C(=O)CNC(=O)c1ccc(C#N)cc1	619874931	JDDDZIREGLHOJY-HNNXBMFYSA-N	402.407	-0.805	30	20	HBED	
CCOc1c(OC)cc(C=c2sc(=C(C#N)C#N)n(CC(N)=O)c2=O)cc1OC	727161147	QMIAFGCOELODLP-UHFFFAOYSA-N	414.443	-0.162	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)Nc2cnn(CC(=O)N3CCOCC3)c2)CC1	747571122	PFSNLFNVBDGIDG-UHFFFAOYSA-N	402.455	-0.265	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N1CCC(O)(CN2CCOCC2)CC1	771499388	MBVOXKMIIMGWFR-UHFFFAOYSA-N	422.507	-0.589	30	20	HBED	
N#Cc1cnn2c(O)cc(COC(=O)C3=CC=CN4CCS(=O)(=O)N=C34)nc12	777608880	GLQNWDJNARESBM-UHFFFAOYSA-N	400.376	-0.153	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)NCC(=O)NCC#N)cc1	807402547	IMOGSAORBJMDMT-HMAPJEAMSA-N	420.451	-0.806	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)c3nccnc3C(N)=O)C2)C1	1779872997	KPNSGVNJHHYDPP-ORAYPTAESA-N	401.423	-0.943	30	20	HBED	
CN[C@H](CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](S)C(C)C)[C@H]2C1)C(=O)O	1784534512	RLGCEXGWKRAKOC-JHZZJYKESA-N	401.529	-0.017	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@H](NC)C(=O)O)[C@H]2C1	1786896234	ZWUXSVMIDXGJQE-UVPYHEFZSA-N	411.499	-0.398	30	20	HBED	
CC(C)(C#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1n[nH]c2c1CS(=O)(=O)C2	1795931029	RTJQBHLSJABGSV-GNXNZQSNSA-N	421.479	-0.409	30	20	HBED	
NC(=O)[C@H](N)CCC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)/C=N/O[C@@H]1CCCCO1)C2	1796083412	WYGVYGXISHTYHG-MHMIUTPZSA-N	409.487	-0.254	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C#N)c[nH]1	1798692698	YDDMLDUQNRLOEK-FAXLKDOZSA-N	405.411	-0.846	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccc(C#N)c1	1798861579	JHIVZIWFZZBHBP-FCGDIQPGSA-N	414.462	-0.087	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H](CNC(=O)[C@@H](N)CCC(N)=O)[C@@H]1c1cccnc1	1807041879	GIDJUWFBBGKOLP-NWGLXNPWSA-N	415.494	-0.282	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CNC(=O)N(C)C)CCO2)C1	1830039525	ZTHXCIZJKBOCKN-MAUKXSAKSA-N	416.544	-0.332	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)Cn3cncn3)C2)C1	1831397146	UUJMYSVQSCATGG-MBOZVWFJSA-N	419.482	-0.591	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3C[C@H](O)CN3)C2)C1	1831412072	BXDXKLAVEZGPAX-ABSDTBQOSA-N	411.499	-0.852	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccc[n+]([O-])c3)CCO2)C1	1833271095	WSURZZNDYTVOMF-OXJNMPFZSA-N	403.435	-0.572	30	20	HBED	
Cc1nc(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H](C)S)C3)C2)c(=O)[nH]c1C	1833391266	SXCAWGQVSAWXEF-FZKQIMNGSA-N	410.496	-0.225	30	20	HBED	
Cc1c(C(=O)N2CCOC[C@]3(CN(C(=O)CC#N)CCO3)C2)cn2[nH]cnc(=O)c12	1834763383	FUKMDZRXIKWBOA-IBGZPJMESA-N	414.422	-0.685	30	20	HBED	
CNC(=S)NCCC(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1837464376	VPEFRAZVWXMGMB-SFHVURJKSA-N	409.512	-0.769	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@]2(COCCN(C(=O)COCCO)C2)C1	1837566710	HVDDWEPAHWVXPZ-DKLCPLSMSA-N	409.439	-0.836	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCOC[C@@]2(C1)CN(C(=O)Cn1nccn1)CCO2	1839236880	NXMKGRJUNOBULQ-DKLCPLSMSA-N	416.438	-0.553	30	20	HBED	
Cc1nc(CC(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cs1	1840040871	CCJFJEMGQXFTJF-GOSISDBHSA-N	407.448	-0.462	30	20	HBED	
C[C@@H]1CCc2c(C(=O)N3CCOC[C@]4(CN(C(=O)C#CC(=O)O)CCO4)C3)n[nH]c21	1840042635	FZFFRWLIHXDIAS-XCLFUZPHSA-N	416.434	-0.383	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCCCC3=O)CCO2)C1	1840103438	BESLZEOCEGXNGC-LAUBAEHRSA-N	421.494	-0.506	30	20	HBED	
C[C@H](Cc1ccccn1)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840334999	DHMRTDMVFDFEDK-IERDGZPVSA-N	415.446	-0.195	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CCN1C(=O)C=CC1=O	1847948114	XHWOLRGIKOWTHC-GJZGRUSLSA-N	401.467	-0.215	30	20	HBED	
N#Cc1ccnc(N2CCN(CC(=O)NC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)c1	47857932	PBCZNSLPFXMPNI-AWEZNQCLSA-N	406.468	-0.912	30	20	HBED	
Cn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccc([N+](=O)[O-])cc2)c1=O	480218390	UXHCKOCBXQPAME-UHFFFAOYSA-N	400.416	-0.283	30	20	HBED	
Cn1cnc(S(=O)(=O)NCC(=O)N[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)c1	509725792	VCPGKBNBDZKVBP-HNNXBMFYSA-N	416.463	-0.118	30	20	HBED	
C=CCN1CC[C@H](On2nnc3ccc(S(=O)(=O)N4CCOCC4)cc32)C1=O	555946542	QIECHPVIYIVRAR-INIZCTEOSA-N	407.452	-0.332	30	20	HBED	
CNS(=O)(=O)C1CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1	732126463	HWSVWLXIZQHTBL-UHFFFAOYSA-N	414.509	-0.345	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)OCC(=O)NCc1cccc(C#N)c1)c(=O)n2C	746553819	DVCIPJVQHBDPGC-UHFFFAOYSA-N	410.390	-0.835	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)CCC(=O)Nc1ccc2c(n1)n(C)c(=O)n2C	783616864	RZOCMBWABWKEAT-UHFFFAOYSA-N	409.468	-0.292	30	20	HBED	
N#Cc1ccc([C@H](OC(=O)[C@@H]2CC(=O)N(CCN3CCOCC3)C2)C(N)=O)cc1	785662150	LBLKBPLEORTMPA-AEFFLSMTSA-N	400.435	-0.191	30	20	HBED	
C#CCCCNC(=O)C(=O)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1	806916697	VHMKDNBFBMIOGT-GASCZTMLSA-N	400.501	-0.986	30	20	HBED	
CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3cnn(C)c3)c(=O)n2C2CC2)CC1	839379617	RDSVSTJGHJHARW-UHFFFAOYSA-N	412.519	-0.355	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccsc2)c1=O	916199976	QAQKECWGZMUHKO-UHFFFAOYSA-N	405.501	-0.020	30	20	HBED	
N#CCc1ccc(OC[C@H](O)CN2CCN([C@H]3CS(=O)(=O)C[C@@H]3O)CC2)cc1	1261636963	CILSBWYRQNJHGP-NEWSRXKRSA-N	409.508	-0.732	30	20	HBED	
COCCN(CCC#N)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCS(C)(=O)=O	1316102277	UCAKRRZKLJNOJC-CYBMUJFWSA-N	419.529	-0.409	30	20	HBED	
CS(=O)(=O)[C@@H]1CSCCN1C(=O)CNS(=O)(=O)c1ccc(C#N)cc1	1465321556	QUUCDZGVQGJOSP-CQSZACIVSA-N	403.507	-0.217	30	20	HBED	
N#CC1(CNC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)CCOCC1	1640487554	WTUUVYFAXXGFCW-UHFFFAOYSA-N	406.464	-0.143	30	20	HBED	
NC(=O)NCC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC2(O)CCCCC2)C1	1779401223	FIWMIHLCENEWFP-OXQOHEQNSA-N	420.510	-0.133	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CC[C@]3(C2)CN(C(=O)[C@@H](N)CCC(N)=O)CCO3)c1	1781961831	RYVWPBXTDVWSER-JXFKEZNVSA-N	417.441	-0.266	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(CCN(C(=O)Cn3ccncc3=O)C2)C1	1782661916	GERLVEKWKPIFHP-BOURKTIISA-N	416.482	-0.455	30	20	HBED	
C[C@@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](O)CNC(=O)OC(C)(C)C	1792888333	AUCXSOCRKXDGDN-RKQHYHRCSA-N	417.528	-0.220	30	20	HBED	
CS(=O)(=O)N1CCC(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C2(C#N)CC2)C3)CC1	1797137869	LPIGULMQSILUHL-MUJYYYPQSA-N	424.523	-0.449	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cn(C)nc3C)C2)C1	1831387084	LDIPJFMUSKFQNH-JXFKEZNVSA-N	404.467	-0.163	30	20	HBED	
N#Cc1ccc(CC(=O)NC2CCN(C3CCN(C(=O)C(O)O)CC3)CC2)cc1	1833105967	PPSNNAHEFJBEFL-UHFFFAOYSA-N	400.479	-0.017	30	20	HBED	
Cn1ccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)C(C)(C)NCCC#N)CCO3)n1	1835673260	ZMPQMRHBNDPHTJ-FQEVSTJZSA-N	418.498	-0.228	30	20	HBED	
C=C(C(=O)N1CCOC[C@]2(CN(C(=O)C[C@H](NC)C(=O)O)CCO2)C1)C(F)(F)F	1835763126	GKODOUTVTOTRII-LRDDRELGSA-N	423.388	-0.376	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCC=CO1)CCO2	1837404774	CDURBFWRWPQKES-SXQBJFQMSA-N	419.478	-0.006	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)CCn4ccnn4)C3)C2)c1	1838742029	MNXHIXRSIVSURM-IBGZPJMESA-N	413.438	-0.362	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(S(C)(=O)=O)c(F)c3)C2)C1	1839811121	HXCNGZZXIJISLJ-IBGZPJMESA-N	424.450	-0.068	30	20	HBED	
CCc1ccnc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840041942	QURCQOFTMNFSMO-HXUWFJFHSA-N	401.419	-0.198	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc4cncn4c3)C2)C1	1840042115	BOAMYRLQVMARGU-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccnc3C(N)=O)C2)C1	1840840534	WARIZKBUJUWCLA-FQEVSTJZSA-N	400.435	-0.336	30	20	HBED	
Cc1nc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCO[C@H](C#N)C3)CC2)cs1	410158154	DDOFRWGNOQEKRW-GFCCVEGCSA-N	421.526	-0.773	30	20	HBED	
C=C(C)[C@H]1OCC[C@@H]1CNC(=O)C(=O)N1CCN(c2ncccc2C(N)=O)CC1	430408890	ZNJZBOSKKCYUBX-GDBMZVCRSA-N	401.467	-0.074	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)CC1	491249352	YCWYDJJLDQEJNF-UHFFFAOYSA-N	413.434	-0.703	30	20	HBED	
N#Cc1ccc(N2CCC[C@H](NS(=O)(=O)N3CCS(=O)(=O)CC3)C2=O)cc1	503834127	VQCCSCNBNPZUNH-HNNXBMFYSA-N	412.493	-0.382	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCN(CC#N)CC2)cc1[C@]1(C)NC(=O)NC1=O	508108168	ZVBWQHPDRUSKLC-KRWDZBQOSA-N	407.452	-0.420	30	20	HBED	
CCN(CCOCCO)C(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	558066288	QCTGNRVOVQLFBS-KRWDZBQOSA-N	402.451	-0.367	30	20	HBED	
CNS(=O)(=O)c1cccc2c1CCN(C(=O)C(=O)Nc1ccn(CCC#N)n1)C2	577620357	FORMYVNKYLRNLK-UHFFFAOYSA-N	416.463	0.228	30	20	HBED	
CN(C)c1nccc(CNC(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)n1	588868321	DRNQXCDYSRDZEY-KRWDZBQOSA-N	421.461	-0.052	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@@H]32)CC1	728530764	RPAATNUIMMBZIH-VKJFTORMSA-N	407.540	-0.394	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CNS(=O)(=O)c2ccc(Cl)s2)CC1	728530784	SKXMRIXFKJFVAC-UHFFFAOYSA-N	418.928	-0.427	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(C(=O)OCC(C)C)CC2)c1=O	749246298	MWVPJLIIAZUJJA-UHFFFAOYSA-N	407.471	-0.089	30	20	HBED	
C#CCNc1nc(NC[C@@H](O)c2cnn(C)c2)nc(NC[C@H](O)c2cnn(C)c2)n1	804504796	TUOPSVNQNQOUKF-GASCZTMLSA-N	412.458	-0.325	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N1CCC[C@@H](n2cc(CO)nn2)C1	818157525	ZGCVKSYFNTZCFP-CYBMUJFWSA-N	404.452	-0.327	30	20	HBED	
CN(C(=O)CC/N=C1/NS(=O)(=O)c2ccccc21)N1CCS(=O)(=O)CC1	1155268589	UKIPTCXDHQFKAC-UHFFFAOYSA-N	400.482	-0.781	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCO[C@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779020594	SWRDHMQFAJWHGN-FXYZYZMWSA-N	423.514	-0.561	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1CC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1779070864	YZRCBCWPEIPIMY-KXBFYZLASA-N	407.423	-0.385	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)c3nccnc3C(N)=O)C2)C1	1779876203	GKQYSGOOHCMTQI-BFUOFWGJSA-N	418.454	-0.180	30	20	HBED	
CCOC(=O)c1cc(C(=O)N2CC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)ccn1	1780324110	ZATUNEVZMQXWJD-FQEVSTJZSA-N	415.402	-0.210	30	20	HBED	
Cn1ccc(=O)cc1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1798528154	KNRVWLYRSQORJV-JLVBRIDZSA-N	415.494	-0.130	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H](CNC(=O)[C@@H](N)CCC(N)=O)[C@H]1c1cccnc1	1807041885	GIDJUWFBBGKOLP-VYCZESIESA-N	415.494	-0.282	30	20	HBED	
CN1CCN(CC(=O)N2CCOC[C@]3(CN(C(=O)C#CC4CC4)CCO3)C2)CC1	1831213805	YMHNRWMAZJYLQJ-NRFANRHFSA-N	404.511	-0.896	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@@]2(COCCN(C(=O)CCc3ccc(O)nn3)C2)C1	1831221176	HEWYPIMFYVPRLZ-OAQYLSRUSA-N	414.462	-0.015	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCCCC3)C2)C1	1831391092	GOOKLKVGBURMFP-WIYYLYMNSA-N	407.511	-0.033	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnn(C)c3C)C2)C1	1831391230	KMCSAQJYQJNDIA-OXJNMPFZSA-N	404.467	-0.163	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3n[nH]cc3[N+](=O)[O-])C2)C1	1831426498	MHSPQNABNBBIHP-ACJLOTCBSA-N	423.426	-0.021	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCc3cn[nH]c3)CCO2)C1	1832934358	FKQZWVRTMGALDF-JXFKEZNVSA-N	404.467	-0.163	30	20	HBED	
CN(C)C(=O)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3ccc(C#N)cc3)C2)C1	1835425324	JTIVZFYGHFFDTG-NRFANRHFSA-N	414.462	-0.355	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](COC)NC(C)=O)CCO2	1837737353	SZQGZNXZDLRQFX-RIFZZMRRSA-N	411.499	-0.194	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc(O)nc3)CCO2)C1	1838645760	XGGPKIKLMWLYPG-QRWLVFNGSA-N	403.435	-0.105	30	20	HBED	
CO[C@H](C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)c1ccccc1	1840041407	LFBCRDVIXJXRPX-PZJWPPBQSA-N	416.430	-0.082	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1Cc3ccccc3C1)CCO2	1840944477	JDMGSFMDBNFPSQ-JOCHJYFZSA-N	412.442	-0.054	30	20	HBED	
CCN(CC)C(=O)CN1CCCN(S(=O)(=O)N(CCC#N)CCOC)CC1	409560883	HWICEYNSXJTAFW-UHFFFAOYSA-N	403.549	-0.031	30	20	HBED	
CC[C@H](C#N)NC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	429657894	NCHAUMFOLZJNLX-DGCLKSJQSA-N	410.452	-0.211	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)C(=O)N1CCN(c2nccnc2C#N)C[C@H]1C	465191095	JRVCMVKOAXCUPA-CHWSQXEVSA-N	418.483	-0.514	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)N1CCN(c2cc(N3CCOCC3)ncn2)CC1	510230358	UGTRBHSWLGNHNV-HNNXBMFYSA-N	409.516	-0.086	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)[C@H]1CC(=O)N(CCN2CCOCC2)C1	520506817	JKIMEAUQNVYJDS-SFHVURJKSA-N	407.515	-0.758	30	20	HBED	
C[C@@H](O)C(=O)N1CCN(CC(=O)N2CCN([C@@H](C#N)c3cccs3)CC2)CC1	539493229	JWYMKEYIMQDWQV-CVEARBPZSA-N	405.524	-0.018	30	20	HBED	
CC(C)(C)[C@@H](O)C[C@@H](CO)NC(=O)C(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1	585761281	SVFCWPCZSYCNIA-HOTGVXAUSA-N	414.466	0.411	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cccc(OC)c2F)c(=O)n1CC(N)=O	619696031	XJXKKOYUCMUBQE-UHFFFAOYSA-N	418.450	-0.428	30	20	HBED	
CS(=O)(=O)CCn1ccc(NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)n1	741201085	SVIUWBKLKMQXDS-UHFFFAOYSA-N	411.465	-0.395	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)OCc2nc(CS(C)(=O)=O)no2)c1	744601517	QIODXEBVWSAPMY-UHFFFAOYSA-N	413.433	-0.117	30	20	HBED	
C=CCNC(=O)NC(=O)[C@@H](C)OC(=O)Cc1nn(CCO)c(=O)c2ccccc12	750364834	APOUZUOVCZPSGS-GFCCVEGCSA-N	402.407	-0.125	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CCOc2ccc(S(C)(=O)=O)cc2)CC1	761024848	QOZUWDVMDWPSHZ-UHFFFAOYSA-N	401.510	-0.446	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)N[C@H](Cc2ccccc2)C(C)=O)CC1	761038868	ZQBGRCWLXOTNGQ-GOSISDBHSA-N	406.508	-0.612	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN(Cc2noc(CC)n2)CC1)c1cc[nH]n1	789972512	HTQZSMTWTVMFOY-UHFFFAOYSA-N	419.442	-0.017	30	20	HBED	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCC(=O)NCC(=O)OC	804945822	SBIUWDFIJCLGAX-HXUWFJFHSA-N	415.402	-0.016	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(C(=O)N(CC)CC)CC2)c1=O	915206710	MTEKPIWVHSAUET-UHFFFAOYSA-N	406.487	-0.419	30	20	HBED	
COCCNC(=O)[C@@H](C#N)C(=O)CN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O	916889769	BRXWPUDZFSKYOP-IFXJQAMLSA-N	402.407	-0.066	30	20	HBED	
CC(=O)N1CCN(CCNC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1	917139725	CUMGWBROIBCTGY-UHFFFAOYSA-N	407.496	-0.605	30	20	HBED	
C[C@H](Sc1nncn1C)C(=O)NCC#CCNC(=O)[C@@H](C)Sc1nncn1C	1337727948	JRRPKNKDKVYHEZ-TXEJJXNPSA-N	422.540	-0.159	30	20	HBED	
N#CCC1(O)CN(CC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)C1	1460004070	RHDKNUDFJTUJEX-UHFFFAOYSA-N	408.480	-0.716	30	20	HBED	
CN1CCN(C2(C(=O)N3CC[C@@]4(CN(C(=O)C5(C#N)CC5)CCO4)C3)CC2)CC1	1781107691	UQDVWHRCFBJMLQ-FQEVSTJZSA-N	401.511	-0.100	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CCO[C@@]2(CCN(C(=O)Cn3nccn3)C2)C1	1781422147	SPUBFWJVPYLJEF-CTBXHZBKSA-N	406.443	-0.363	30	20	HBED	
N#CCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3n[nH]c4c3CS(=O)(=O)C4)[C@H]2C1	1787151592	MDHNDUZADSVAOU-MJVIPROJSA-N	407.452	-0.655	30	20	HBED	
CCOc1ccc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)nn1	1791078933	LVYZXURQWPUZNK-YDHLFZDLSA-N	402.407	-0.443	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@@H]1c1cc(NC(=O)c2cc(=O)n3[nH]cnc3n2)n[nH]1	1817468922	QICOJRGTWRBYLH-GFCCVEGCSA-N	424.377	-0.465	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)CCN1CCOC1=O)CC2	1825667809	RBYKMBROCDPIKR-SNVBAGLBSA-N	406.420	-0.015	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccnc3)C2)C1	1829764720	SUEQYIRHLPVERZ-XQQSMPNESA-N	417.466	-0.802	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](C)NC(=O)CC)CCO2)C1	1831174563	FNNREBPCRZGPLI-QINHECLXSA-N	411.499	-0.051	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3noc(C)n3)C2)C1	1831387559	QPPSXDGSGZGNDS-LIRRHRJNSA-N	406.439	-0.585	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccnn3)C2)C1	1831406722	AZQIKZOCELNXHK-IBGZPJMESA-N	407.471	-0.283	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C(=O)OC)CC3)C2)C1	1831434147	REOMRRUSTXXZNT-BEFAXECRSA-N	410.467	-0.013	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3C)C2)C1	1831435407	SBJOKCKRSXXFKD-FTRWYGJKSA-N	409.483	-0.345	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@@]2(CN(C(=O)CCC#N)CCO2)C1)N1CCN(C)CC1	1835358971	OTGIKNMQQAKXKZ-YLJYHZDGSA-N	407.515	-0.618	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccnn3)C2)C1	1837396611	HAKJCIPQAHDUNU-DNVCBOLYSA-N	407.471	-0.692	30	20	HBED	
CC#CC[C@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C(O)O)C2)C1)c1ccccc1	1837611194	CSCNIWLVEMZPPA-AVRDEDQJSA-N	416.474	-0.049	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc(CO)o3)CCO2)C1	1837964638	MZODTRQIWXUJMK-YWZLYKJASA-N	406.435	-0.120	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1	1838383413	IAYXQPBPNDAERH-CQSZACIVSA-N	422.482	-0.219	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1	1838428226	MTNJMXUFXOCYED-CQSZACIVSA-N	405.451	-0.236	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)n3cnnn3)CCO2)C1	1840474174	KNHFZKQGSNCEDV-HDMKZQKVSA-N	408.459	-0.718	30	20	HBED	
Cc1ccc(C(=O)NC[C@@](C)(O)CN2CCOCC2)cc1S(=O)(=O)NCC#N	434328458	YXRUSMIYMWSBCB-GOSISDBHSA-N	410.496	-0.390	30	20	HBED	
CCS(=O)(=O)NCCS(=O)(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1	447199223	KTHROSQLXYPJMZ-INIZCTEOSA-N	400.526	-0.035	30	20	HBED	
N#Cc1ccc(S(=O)(=O)CCN2CCN(C(=O)CN3CCOCC3)CC2)cc1	478418095	PFCBDPGXFFPLRX-UHFFFAOYSA-N	406.508	-0.192	30	20	HBED	
CCn1c(=C(C#N)C(=O)NC[C@@H]2CCCO2)sc(=Cc2c(C)cnn2C)c1=O	505699889	LAKPFABIEKMMAS-ZDUSSCGKSA-N	401.492	-0.230	30	20	HBED	
CCS(=O)(=O)N(C)CCCNC(=O)C(=O)N1CCN(c2ncccc2C#N)CC1	556269311	LLDRNFGHFJJPLD-UHFFFAOYSA-N	422.511	-0.610	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCc3c(cccc3NS(C)(=O)=O)C2)C1=O	556981343	CQJTWNUYBFTHLM-UHFFFAOYSA-N	420.447	-0.080	30	20	HBED	
CS(=O)(=O)N1CCN(c2ccc(NC(=O)C(=O)N3CC[C@](F)(C#N)C3)cn2)CC1	615633622	PVAYCIABAUAJAJ-KRWDZBQOSA-N	424.458	-0.434	30	20	HBED	
C=CCNS(=O)(=O)c1cc(C(=O)NCCN2CCS(=O)(=O)CC2)ccc1F	726939302	AQWVVTKCNMRBKM-UHFFFAOYSA-N	419.500	-0.250	30	20	HBED	
C#CCOc1cc(F)ccc1NC(=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NC	743916180	UBEYOAKVFKNHFW-AWEZNQCLSA-N	404.398	-0.371	30	20	HBED	
CCOC(=O)N1CCN(S(=O)(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)CC1	757374666	OKALXHXPSDUCPY-CQSZACIVSA-N	423.499	-0.122	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@H](Cc2cnc[nH]2)NC(=O)CC(C)C)CC1	810344050	CWAGUGPVUVVFGM-KRWDZBQOSA-N	402.499	-0.623	30	20	HBED	
CN(C)S(=O)(=O)CCNC(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21	812392042	VFVPMYDXIMJOTD-UHFFFAOYSA-N	402.498	-0.487	30	20	HBED	
C[C@@H](OC(=O)CNS(=O)(=O)c1cccc(C#N)c1)C(=O)N(C)CC(=O)NC1CC1	913301334	UHNNABXQVPEXMF-GFCCVEGCSA-N	422.463	-0.495	30	20	HBED	
Cc1nc(O)c(C#N)c(C)c1CCC(=O)N1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1	1318126198	YWNDPTFOJNUMQW-IAGOWNOFSA-N	422.507	-0.490	30	20	HBED	
CS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(C#N)CC1	1731009527	KYHLIBNXLAQGDP-ZDUSSCGKSA-N	401.514	-0.035	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CCO[C@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1	1779134329	FNKINOLDYSIODR-JHBOHYQCSA-N	411.480	-0.037	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CN1CCNC1=N)C2	1779333202	YGJUTIDHYWGXLN-WHSLLNHNSA-N	421.542	-0.087	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)[C@H]3CC[C@@H]4CCC(=O)N4C3)C2)C1	1781059235	JLANFHUDOKMYLL-BXTJHSDWSA-N	403.435	-0.695	30	20	HBED	
Cc1cc2nnc(C(=O)N3CCO[C@]4(CCN(C(=O)C#CC(=O)O)C4)C3)c(C)n2n1	1783561721	HVAZWXVYIYUDIH-IBGZPJMESA-N	412.406	-0.727	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1ccc3c(n1)NC(=O)CC3)CCO2	1783562725	PHAXWQDCTRXNSU-HXUWFJFHSA-N	412.402	-0.502	30	20	HBED	
C[C@@H](C(=O)N1CC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1)n1cnnn1	1784597430	BQMQGYDGDPTLRF-TZPTYAJZSA-N	404.475	-0.464	30	20	HBED	
C=C(C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@@H]3NC(=O)NC3=O)[C@H]2C1)C(F)(F)F	1785156302	ROVVYJNUSZECQI-BJDJZHNGSA-N	418.372	-0.317	30	20	HBED	
CC(=O)N1CCN(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)[C@H](C)S)C[C@@H]32)CC1	1788247728	NKXIHTJQNHTIGM-HJWJTTGWSA-N	412.556	-0.552	30	20	HBED	
C[C@H](C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C/N=C/c3ccco3)C[C@@H]21)n1cnnn1	1791687507	TVBVFHMORIEOGG-QWVLOAHRSA-N	415.454	-0.074	30	20	HBED	
CN1Cc2ccccc2C[C@@H]1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1793830736	NGLDSEVEDZWISH-BMQTXXJKSA-N	411.458	-0.279	30	20	HBED	
CN(CC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C(C)(C)NCCC#N)C(=O)C(=O)O	1796045474	ZTWPGFVSJYQPOH-BTTYYORXSA-N	407.471	-0.551	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)Nc1nc2c(s1)C[C@H](NC(=O)C#CC(=O)O)CC2	1820201696	UDRXUWHMKLVOBC-ZYHUDNBSSA-N	408.436	-0.706	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3ccn(C)n3)C2)C1	1831393749	OTZYTCUKGLHBIF-OXQOHEQNSA-N	404.467	-0.543	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCNC(=O)C3)C2)C1	1831414514	XPLDSOOFQZPPQC-DYESRHJHSA-N	423.510	-0.048	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3C[C@H](O)CN3)C2)C1	1831493475	ULPXSRYSEFKVFJ-OIPACUDHSA-N	401.529	-0.880	30	20	HBED	
COc1nccnc1C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1833503152	QQDYDWOLXYFTAR-FQEVSTJZSA-N	400.435	-0.031	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCCC3=O)CCO2)C1	1835411610	HLDWFRSAHGUFBJ-OXQOHEQNSA-N	424.498	-0.134	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3CC(O)C3)C2)C1	1835675257	KZFXJCHPRNUDCH-ALLBUHFWSA-N	408.499	-0.504	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3ccn(C)n3)CCO2)C1	1836055407	KBFZLHOWAGQPDQ-UZLBHIALSA-N	404.467	-0.543	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3cccn3)CCO2)C1	1836169554	JKDXJHHWXIQOLP-OXJNMPFZSA-N	406.483	-0.087	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CCO[C@@]2(COCCN(C(=O)c3ncon3)C2)C1	1837490369	ALULDPQOMINSCR-FQEVSTJZSA-N	418.450	-0.162	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3CC(=O)C3)C2)C1	1839175924	LWHKOCYBGRXEOR-FQEVSTJZSA-N	408.451	-0.069	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCOC[C@]3(CN(C(=O)COCCO)CCO3)C2)cc1	1839190950	MSHWGVMYNSSJBK-OAQYLSRUSA-N	417.462	-0.434	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccnn3)C2)C1	1839225077	XFQCVJBZYKHBCY-MAUKXSAKSA-N	408.459	-0.465	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CSC(=N)N)C2)C1	1839225080	XFYCABYRSNNTKU-CXAGYDPISA-N	415.516	-0.130	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)nc(Cl)c3)C2)C1	1840040866	BTRYWMOELPATIR-SFHVURJKSA-N	423.809	-0.401	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](O)Cc3ccccc3)C2)C1	1840044650	PLYNZZTYQGKZRM-UTKZUKDTSA-N	416.430	-0.866	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC[C@]2(O)CCN(Cc3ccccc3)C2)C1=O	440508597	DUNJJIQGYUHAFJ-HXUWFJFHSA-N	400.435	-0.284	30	20	HBED	
Cn1c(=O)c2ccn(CC(=O)N3CCN(c4ncccc4C#N)CC3)c2n(C)c1=O	465054508	ZMGAROBTLPKVCW-UHFFFAOYSA-N	407.434	-0.346	30	20	HBED	
CN(Cc1cccc(C#N)c1)C(=O)C(=O)Nc1ccn(CC(=O)N2CCOCC2)n1	468454532	BMIAXXOOMNMQBX-UHFFFAOYSA-N	410.434	0.211	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1cnn(C)c1	471055279	GUGMEEFNOKMIIG-DOPJRALCSA-N	424.465	-0.283	30	20	HBED	
CN1C(=O)C(=O)N(CC(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)C1=O	498310908	NTQKZHYBKPVBRI-UHFFFAOYSA-N	412.362	-0.125	30	20	HBED	
CCS(=O)(=O)NCCc1ccc(S(=O)(=O)NCCn2cnc(C#N)n2)s1	511361857	SDRJZYGEGONLSE-UHFFFAOYSA-N	418.526	-0.328	30	20	HBED	
Cn1c(N)c(C(=O)CN2C[C@H](C#N)[C@]3(C2)C(=O)Nc2ccccc23)c(=O)n(C)c1=O	513671690	KYKGRDPBRRSCPQ-YBTHPKLGSA-N	408.418	-0.806	30	20	HBED	
CCc1ccc(C=c2sc(=C(C#N)C(=O)NCCOC)n(CC(N)=O)c2=O)s1	518704563	RSAUESHDUHHGND-UHFFFAOYSA-N	420.516	-0.715	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(C[C@H](O)COc2ccccc2[N+](=O)[O-])c1=O	542189630	QHPKMFAFIYGMOL-ZDUSSCGKSA-N	404.379	-0.108	30	20	HBED	
C[C@@H](CNC(=O)C(=O)N1CCN(c2ncccc2C#N)CC1)CN1CCN(C)CC1	569127112	ZCUWEAMBCYEPEA-KRWDZBQOSA-N	413.526	-0.398	30	20	HBED	
CCS(=O)(=O)N(C)CCCNC(=O)CNS(=O)(=O)c1cccc(C#N)c1	589310098	BCLAONJWMKELBA-UHFFFAOYSA-N	402.498	-0.376	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccc(S(C)(=O)=O)cc2)c(=O)n1C	604118298	BDYNKXDGXAFPDC-UHFFFAOYSA-N	405.501	-0.122	30	20	HBED	
C#CCNC(=O)CN1CCN([C@@H](C)C(=O)N(CCC)[C@H]2CCS(=O)(=O)C2)CC1	728570553	DXWQACDLAVIOMH-IRXDYDNUSA-N	412.556	-0.832	30	20	HBED	
Cn1c(=O)c2cc(NC(=O)NCCN/C(O)=C3/N=CC=CC3=O)cnc2n(C)c1=O	732420104	XCTFPDOLJXATAE-SQFISAMPSA-N	413.394	-0.720	30	20	HBED	
N#CCOc1cc(F)ccc1NC(=O)C(=O)N1CCN(CCS(N)(=O)=O)CC1	761160481	ZDVIEJVTEDGAFN-UHFFFAOYSA-N	413.431	-0.901	30	20	HBED	
CN(CCc1ccccn1)C(=O)CNC(=O)C(=O)NCCNc1ncccc1C#N	787775374	PAJVRPVWJBVFTB-UHFFFAOYSA-N	409.450	-0.306	30	20	HBED	
CCOC(=O)CON=C(C(=O)N[C@@H]1CCN(CC(F)(F)F)C1=O)c1cc[nH]n1	789978889	DPMUUAHYLGAKCH-SNVBAGLBSA-N	405.333	-0.027	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)Cn2ccc(=O)n(C)c2=O)c1	917691620	JSSUHNCVGUOSNY-HMMYKYKNSA-N	419.463	-0.002	30	20	HBED	
CC(=O)NCC(=O)N1CCO[C@@]2(CCN(C(=O)COc3ccccc3C#N)C2)C1	1785383827	ZHNBNWXRELAJTQ-HXUWFJFHSA-N	400.435	-0.097	30	20	HBED	
NC(=O)NCC(=O)N1CC[C@]2(CN(C(=O)/C=C/C(=O)c3cccs3)CCO2)C1	1785626448	AJCGSNABQSAQBB-OAJJDEHYSA-N	406.464	-0.015	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C[C@@H]1NC(=O)NC1=O	1794210133	LNBRISBDNKUMIK-CRWXNKLISA-N	406.439	-0.268	30	20	HBED	
Cc1nn[nH]c1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1795978046	UBWNWZUEABIFEV-BRBLYUKFSA-N	406.443	-0.155	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1c[nH]c(=O)cn1)C2	1797815746	VCBNISLNNFXVOK-CXWUWMAISA-N	419.438	-0.498	30	20	HBED	
CCNC(=S)NCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C/N=C/c1ccco1	1797839467	JZADUJYJFGPZGC-MYDUYPMMSA-N	421.523	-0.228	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CNCP(=O)(O)O)C2	1798393715	LRVZFDLQRVUYCD-XJFOESAGSA-N	403.416	-0.078	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N[C@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825674289	GFNWOXWQUVFKFC-XYZCENFISA-N	409.420	-0.241	30	20	HBED	
CNC(=O)CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(CC#N)cc3)C2)C1	1831276677	JALDDJDDROPPKK-OAQYLSRUSA-N	414.462	-0.041	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1831448855	IFHMNFZVFXGCGL-KDOFPFPSSA-N	415.512	-0.327	30	20	HBED	
Cc1nc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC4CC4)C3)C2)c(=O)[nH]c1C	1833386228	QTFZBSJTOPNOEY-OAQYLSRUSA-N	414.462	-0.130	30	20	HBED	
COCCn1ccc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)n1	1835342602	YEYMEELQRZJHAG-HXUWFJFHSA-N	417.466	-0.097	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CNC(=O)O3)C2)C1	1837393361	POTKJLOEOSMVIV-CKFHNAJUSA-N	411.455	-0.876	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1837401295	XWFHOPIGCSFMNV-MGPUTAFESA-N	420.466	-0.587	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3cnn(C)c3)C2)C1	1837402681	KFUJUXLRVBAXAG-LAUBAEHRSA-N	420.510	-0.008	30	20	HBED	
Cn1ccc(CC(=O)N2CCOC[C@]3(C2)CN(C(=O)c2cc(C#N)c[nH]2)CCO3)n1	1838736280	VJHIGVXYEKTUNK-FQEVSTJZSA-N	412.450	-0.067	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc4ncsc4[nH]3)C2)C1	1840042459	WNFJGQJQNVRIPQ-GOSISDBHSA-N	418.431	-0.218	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnncc3C(=O)O)C2)C1	1840162260	QTDIDKRVIJBUJG-APPDUMDISA-N	410.452	-0.437	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCOC[C@@]3(CN(C(=O)CNC(N)=O)CCO3)C2)cc1	1840917835	SGBJIIPZMPLQPD-FQEVSTJZSA-N	415.450	-0.775	30	20	HBED	
CC(C)[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)C(=O)N(C)Cc1nnc2n1CCC2	480563662	MWWCAGDAYOEYER-OAHLLOKOSA-N	414.470	-0.412	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(OC(C)C)nc2)CC1	550751867	RHNXFZFNJYOQGO-UHFFFAOYSA-N	403.483	-0.069	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NCc2cccc(S(=O)(=O)NC)c2)C1=O	559794633	GCWUVPKJOYKZPS-HNNXBMFYSA-N	408.480	-0.544	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C[C@@H]3CNC[C@H]3C2)CC1	603867374	OWBBRAKNWIMCDQ-IRXDYDNUSA-N	403.508	-0.458	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)N2CCCNC(=O)C2)c1	726856322	DCBGEDAPPYIVBC-RCCKNPSSSA-N	421.479	-0.214	30	20	HBED	
CCNS(=O)(=O)[C@@H]1CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1	770893149	BRVMCRUMIJPUHE-GFCCVEGCSA-N	414.509	-0.345	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)NC1CCN(S(=O)(=O)C(F)(F)F)CC1)[C@H]1CCCO1	807781622	JUMIVZNWUUZOLK-VXGBXAGGSA-N	411.402	-0.286	30	20	HBED	
C#CCOc1ccccc1NC(=O)C(=O)N1CCCN(S(=O)(=O)N(C)C)CC1	810475702	PIMWTMSMTLVKEL-UHFFFAOYSA-N	408.480	-0.022	30	20	HBED	
N#Cc1cncc(S(=O)(=O)NC(=O)CCN2C(=O)[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)c1	813984255	OAKGQVXVURKWGS-GBOPCIDUSA-N	404.404	-0.689	30	20	HBED	
COCCn1c(=C(C#N)C(=O)Nc2ccccn2)sc(=Cc2cnn(C)c2)c1=O	838241754	IALHXPJVZXKONG-UHFFFAOYSA-N	410.459	-0.174	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2ccccn2)c(=O)n1CCOC	916198613	RDSCQYYHNMJOQG-UHFFFAOYSA-N	402.476	-0.393	30	20	HBED	
Cc1oc(NC(=O)[C@H](C)N2CCN([C@@H]3CS(=O)(=O)C[C@H]3O)CC2)c(C#N)c1C	1116428888	ZSYOIVKXNGFLLJ-APHBMKBZSA-N	410.496	-0.129	30	20	HBED	
COc1ccc(NC(=O)[C@H](C#N)C(=O)CN2CCN(S(C)(=O)=O)CC2)cc1OC	1341914468	IYRQGCCXFIJROD-CQSZACIVSA-N	424.479	-0.072	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1Cc1nnc2n1CCC2	1510190455	JULZKEOQJHEYAC-MEDUHNTESA-N	423.478	-0.084	30	20	HBED	
COC(=O)C1(C#N)CCN(C(=O)NCCS(=O)(=O)N2CCSCC2)CC1	1668530670	RLFYFDSBMCANAQ-UHFFFAOYSA-N	404.514	-0.147	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@]2(O)CCSC2)CCO1	1770748479	OWAVAPYQCMWTGF-ZENOOKHLSA-N	413.525	-0.223	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H](S)C(C)C)CCO2	1779311001	PPFUWQPKKROWKW-MPGHIAIKSA-N	401.529	-0.078	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(CCN(C(=O)CCOCCOCCOCCOC)C2)C1	1781383259	JEIFBYSAPBJYGA-HXUWFJFHSA-N	412.483	-0.464	30	20	HBED	
C[C@H](S)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@H](O)N1CCOCC1)C2	1782182254	MOFMTVOHHIDJTP-JSSFPYSZSA-N	401.529	-0.531	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)N(C)C(C)=O)C[C@@H]21	1783531300	NKLTUCRKWATJPK-MSJFBKSJSA-N	420.510	-0.309	30	20	HBED	
C=CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCN3C(=O)C=CC3=O)C[C@@H]21	1784500240	KGWAPUUHPMZJFJ-QZWWFDLISA-N	419.478	-0.128	30	20	HBED	
CN(C)c1ccc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)nc1	1785750237	VHBOZMXPCPPHAI-QRTARXTBSA-N	400.435	-0.171	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CC(=O)NC3=O)C[C@@H]21	1789954258	YHJYMCAFIJSGGT-QPSCCSFWSA-N	423.470	-0.681	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ccnc4c3OCO4)C[C@@H]21	1791076778	ICLVKWKWDOEPKG-UBHSHLNASA-N	401.375	-0.508	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCc1cnccn1)C2	1792491218	BXZFVWDUUNFXMZ-NVSIEKKMSA-N	413.478	-0.143	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](CC)NC(N)=O	1796320090	FQBISTZERGYWDW-FQLMCAECSA-N	410.471	-0.468	30	20	HBED	
O=C(O)C#CC(=O)NC[C@H]1CCN(C(=O)CCN2C(=O)C=CC2=O)[C@@H]1c1cccnc1	1812873583	MNBUPROFMDQRMU-QVKFZJNVSA-N	424.413	-0.510	30	20	HBED	
C#CCCC(=O)N[C@@H]1CCc2nc(NC(=O)c3cc(=O)n4[nH]nnc4n3)sc2C1	1816676071	XMKFHWXDPLHHQL-SECBINFHSA-N	412.435	-0.092	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ncn(C(C)C)n3)C2)C1	1831393318	XAWKNCDOJWGTRN-OXJNMPFZSA-N	419.482	-0.033	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cncnc3C)C2)C1	1831396958	UBPUKRLQLGBTFP-JXFKEZNVSA-N	402.451	-0.107	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)CS(C)(=O)=O)C2)C1	1832451498	DYANGVRTOKCFLV-MRXNPFEDSA-N	406.526	-0.593	30	20	HBED	
C=C(C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCC(=O)N1)CCO2)C(F)(F)F	1835128260	VVWZSMKCPOBFBV-BLLLJJGKSA-N	405.373	-0.160	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CNC(=O)c3ccco3)CCO2)C1	1836130522	POBYHRWRSUORLB-UGSOOPFHSA-N	411.480	-0.216	30	20	HBED	
C#CCCC(=O)N1CCC(OC2CCN(C(=O)CN3C(=O)CNC3=O)CC2)CC1	1837047475	FBAMJDZUDAWBTQ-UHFFFAOYSA-N	404.467	-0.050	30	20	HBED	
CN1CCN(C2(C(=O)N3CCO[C@@]4(COCCN(C(=O)CC#N)C4)C3)CC2)CC1	1839107413	DUTSTCBPMNGLCU-LJQANCHMSA-N	405.499	-0.864	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1C[C@@]13C(=O)Nc1ccccc13)CCO2	1840017796	GIOLEPUMDGYRTQ-HVETUWLQSA-N	409.442	-0.014	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CS(=O)(=O)CC)C2)C1	1840166512	MUJPHIIPYIOKIU-GOSISDBHSA-N	400.497	-0.319	30	20	HBED	
C=CCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](O)NC(=O)OC(C)(C)C)C2)C1	1840174893	FHWZLUXMVRNEFS-BEFAXECRSA-N	413.471	-0.138	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)C[C@](C)(O)CC(=O)O)CCO2)C1	1840181510	BUISJZVIDNAKDA-ZLIFDBKOSA-N	404.485	-0.623	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CC2(CCCN2C(=O)/C=N/O[C@@H]2CCCCO2)C1	1844301178	XWQXXLZPNJXVDN-LILRULDKSA-N	412.443	-0.217	30	20	HBED	
C[C@H]1C(=O)NCCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	60377411	DESRNLNDOYUQOT-AWEZNQCLSA-N	405.480	-0.789	30	20	HBED	
COc1cc(CNS(=O)(=O)N2CCO[C@H](C#N)C2)ccc1OCC(=O)N(C)C	409570124	JNBZJGYJAACUMI-CQSZACIVSA-N	412.468	-0.279	30	20	HBED	
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CCN([C@H](C)C(=O)N2CCOCC2)CC1	430398098	CDMWFTNXSAKDET-SQNIBIBYSA-N	422.526	-0.525	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(F)c(C#N)c1)C(=O)NC[C@@H]1CCS(=O)(=O)C1	488674048	ZORXDSPVOHMLKB-MNOVXSKESA-N	403.457	-0.085	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2ccc(C)cn2)c1=O	531630205	YUCCOESJRCLHLL-UHFFFAOYSA-N	416.503	-0.085	30	20	HBED	
C=C(C)CN1CCC(NC(=O)C(=O)N2CCN(C(=O)C(=O)NC3CC3)CC2)CC1	557766997	JYBFBCNXODYMDY-UHFFFAOYSA-N	405.499	-0.908	30	20	HBED	
C=C(C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)COC)CC1	558985906	AQINNRDRVLGRQS-ZDUSSCGKSA-N	400.505	-0.241	30	20	HBED	
CCNS(=O)(=O)CCNC(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21	731646806	ILOOPWDCONNSOH-UHFFFAOYSA-N	402.498	-0.439	30	20	HBED	
N#Cc1cc([N+](=O)[O-])cnc1N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	747225531	IHAVYOUKWSUJFL-CYBMUJFWSA-N	415.453	-0.500	30	20	HBED	
CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2CCN(CCC#N)CC2)c1	1152068906	RMOGZEUEJWHWPC-UHFFFAOYSA-N	407.496	-0.275	30	20	HBED	
Cc1cc(F)cc(C#N)c1S(=O)(=O)N(C)CC(=O)N[C@@H]1CCS(=O)(=O)C1	1185397947	XJDBTEZFYSGWOH-CYBMUJFWSA-N	403.457	-0.070	30	20	HBED	
CNS(=O)(=O)N1CCN(C(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)CC1	1233853150	ODSTXOUENRHYEO-OLZOCXBDSA-N	416.504	-0.463	30	20	HBED	
CCOC(=O)c1cnn(CC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1C#N	1323858697	DFWUBFWENYBBRK-CYBMUJFWSA-N	409.468	-0.737	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1CCNC(=O)C1CC1	1741925728	KAGMAAAVHQRRER-BDJLRTHQSA-N	413.479	-0.144	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1C[C@@H](C1CC1)N(C)C	1751238163	TVUCFTZWWBGQRP-CFVMTHIKSA-N	411.532	-0.043	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)COc3ccc(O)nn3)C2)C1	1782672475	PVARIABBAVBDRR-IFXJQAMLSA-N	406.439	-0.018	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@@]2(CCN(C(=O)CN(CCO)CCO)C2)C1	1783261379	IZLFUKNMQDPLHO-QGZVFWFLSA-N	405.442	-0.686	30	20	HBED	
N#CCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCS(=O)(=O)CC3)C[C@@H]21	1786701179	XEOXYJHKRNJPAO-JYJNAYRXSA-N	412.512	-1.000	30	20	HBED	
Cc1nn[nH]c1C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(C)(C)NCCC#N)[C@H]2C1	1786858524	WGGCPKCCOKLRHH-KKUMJFAQSA-N	403.487	-0.012	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)Nc1cnccn1)C2	1793343940	BWMXXXWRSVSHTI-WXQHOCMDSA-N	401.467	-0.095	30	20	HBED	
Cn1ncnc1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1794569794	AMSSIOFQULQYPL-KOHDCPCVSA-N	406.443	-0.453	30	20	HBED	
C=CCCc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@@H](N)CN)c(O)n1	1796338014	HZYDFJUJULFXHG-RMHZUWNSSA-N	403.483	-0.605	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1797942348	YPXMWIVHUFZJFI-INQDRTHISA-N	422.482	-0.204	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](O)N1CCOCC1	1798490324	UNUHLBMNXSGGEJ-IIYDIGQMSA-N	424.498	-0.196	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cn2c(F)cccc2n1	1800001454	ODVMDHWNQBUVAP-KSPBDQMDSA-N	400.366	-0.235	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3ccc(C#N)cc3)CCO2)C1	1829905870	OAQVYHAQTHFYOV-HRAATJIYSA-N	414.462	-0.308	30	20	HBED	
Cc1cc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cnc1C	1840040925	FOSLPOCWAHKVKS-FQEVSTJZSA-N	401.419	-0.144	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)CN4CCCC4=O)C3)C2)CCC1	1840812844	OPFRVFBGYAVVSG-HXUWFJFHSA-N	404.467	-0.241	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC2(CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(C)=O)C1	1846560026	RCHJYQQQSQOUGB-WMLDXEAASA-N	401.467	-0.301	30	20	HBED	
CC(=O)NCCN([C@H](C)C(=O)OC(C)(C)C)S(=O)(=O)N1CCO[C@H](C#N)C1	409511015	CUNYLWFUHHILEC-TZMCWYRMSA-N	404.489	-0.376	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCC2)c1	427320103	KQFDFRBDEYZVTH-UHFFFAOYSA-N	424.479	-0.163	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN3C(=O)C(=O)NC[C@H]3C2)c(C(F)(F)F)c1	427786091	QWZLGLRMTSOXQH-JTQLQIEISA-N	402.354	-0.092	30	20	HBED	
COCc1nc2n(n1)C[C@H](NC(=O)C(=O)N1CCN(c3ccc(C#N)cn3)CC1)CC2	514666593	XFVCIZPFISQZEY-OAHLLOKOSA-N	424.465	-0.529	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2csc(C)n2)c1=O	523466796	PTWLDVGHBCOKLH-UHFFFAOYSA-N	422.532	-0.023	30	20	HBED	
CNS(=O)(=O)NC1CCN(C(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)CC1	539919901	RQSWMVDLKALKLX-UHFFFAOYSA-N	414.509	-0.482	30	20	HBED	
COC(=O)COc1ccc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(C)c2=O)cc1	542005794	QWMVQXGLVBGKGX-UHFFFAOYSA-N	413.455	-0.220	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(OCC(=O)OC)cc2)c(=O)n1C	543861634	XGVHDIGLPRANFQ-UHFFFAOYSA-N	413.455	-0.196	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H](CC)c2cccc(S(N)(=O)=O)c2)C1=O	548003197	WZCIIZZVCDYQQB-ZDUSSCGKSA-N	408.436	-0.122	30	20	HBED	
CC[C@@H](C)NC(=O)CN1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	566589839	GNFJZQJBSMYFBZ-OAHLLOKOSA-N	421.523	-0.105	30	20	HBED	
C[C@@H]1CN(C(=O)C(=O)N[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)C[C@@H](CO)O1	579766749	XDSQQSGLQJCISL-COXVUDFISA-N	400.435	-0.222	30	20	HBED	
C[C@H](CS(C)(=O)=O)N(C)C(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	588868882	VNTFJXMHTULOFX-CJNGLKHVSA-N	420.491	-0.333	30	20	HBED	
CC(C)CNC(=O)C(C#N)=c1sc(=Cc2ccccn2)c(=O)n1CC(=O)N(C)C	604270239	VNPBGAPLDAITMV-UHFFFAOYSA-N	413.503	-0.332	30	20	HBED	
COC(=O)[C@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(C#N)cc1	740190843	SZMPWEULPWAMJM-OAHLLOKOSA-N	411.374	-0.237	30	20	HBED	
COC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C/N=C1/NS(=O)(=O)c2ccccc21	777820859	GPJFLUJAEDVDJZ-ZDUSSCGKSA-N	424.479	-0.455	30	20	HBED	
N#Cc1ncn(CCNC(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)n1	805824050	TUVORSLFNYSWLJ-UHFFFAOYSA-N	414.451	-0.374	30	20	HBED	
C#CCCS(=O)(=O)NC(=O)c1ccc2c(c1)S(=O)(=O)N(CCOC)C2=O	810780176	SAMJAGLBRGLRLC-UHFFFAOYSA-N	400.434	-0.440	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2c(C)nn(C)c2C)c1=O	917356267	IVMZLPMXDFJCBY-UHFFFAOYSA-N	413.503	-0.192	30	20	HBED	
C=C[C@@H]1OCCC[C@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)Cn1cnc(C(N)=O)n1	996987394	KQKFXEKZDABZEB-MRLBHPIUSA-N	402.455	-0.394	30	20	HBED	
C=C(Cl)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](CNC(C)=O)C1	1286620862	UXOUNZYIEUKMSJ-DGCLKSJQSA-N	420.923	-0.018	30	20	HBED	
N#CC1(c2ccccn2)CCN(CC(=O)NC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	1322653000	RUQIZEGGCPZKBK-CQSZACIVSA-N	405.480	-0.048	30	20	HBED	
CCS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N(C)C[C@H](C)C#N	1710872543	YEYLSPQTZGIDQI-NEPJUHHUSA-N	406.534	-0.081	30	20	HBED	
CN1N=C(C(=O)N2CCO[C@@]3(CCN(C(=O)/C=N/N4CCCCC4)C3)C2)CCC1=O	1779014279	DEZOHKNTYSLRRP-TTYLXTBDSA-N	418.498	-0.104	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(C1)CN(C(=O)C1=NN(C)C(=O)CC1)CCO2	1781265202	KZNPSMXOBLEPPT-FQEVSTJZSA-N	420.466	-0.066	30	20	HBED	
Cn1cnc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C(C)(C)NCCC#N)[C@H]3C2)n1	1786857600	VNXCDFHCMULJOE-KKUMJFAQSA-N	403.487	-0.310	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cccn(C(F)F)c3=O)[C@H]2C1	1788797244	IPZIYUAEYCLTSQ-UBHSHLNASA-N	423.372	-0.075	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)C[C@@H]21	1789953780	IAYNTPBTLPKZJG-YTFOTSKYSA-N	423.470	-0.635	30	20	HBED	
C#CCO[C@H](C)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)Cn1cc(C)c(O)nc1=O)C2	1793570584	NFQUYYIFMPYLIV-LVQVYYBASA-N	402.451	-0.066	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1CC1)C2)[C@H]1SC(=N)NC1=O	1796422018	FNIIJAAUDUJWFG-LLKOPVJYSA-N	404.492	-0.208	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCC(=O)NC1)C2	1797739696	ADRSVZKAIUKZDU-GDUTZYDTSA-N	405.499	-0.426	30	20	HBED	
COc1cc(C#N)cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C2=NNC(=O)C2)C3)c1	1798578456	PZSWSYOAWVIJEL-ZSBFGKGUSA-N	411.418	-0.354	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)ON=C(C)C	1799394736	RGUZLCDIYNJPBX-RKOFLFEYSA-N	412.487	-0.472	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@H]1CNc3ccccc3O1)C2	1800777134	GTHFJBNONBLMOO-FQEHYLHMSA-N	413.430	-0.073	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1808234196	PZMXNELMQOGHTF-ZQIUZPCESA-N	401.423	-0.378	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC[C@@H]1c1cc(NC(=O)Cn2cnnn2)n[nH]1	1817612906	NQZAITWDJLVAGS-LMVHVUTASA-N	413.442	-0.053	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCC=CO3)C2)C1	1829770235	GHMAOMOYXJFOCZ-KVANESHQSA-N	419.478	-0.006	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CCCCO1)CCO2	1829909533	WJCBTHWPFIIQCH-ZVYDBLGCSA-N	421.494	-0.130	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)COc3cccnc3)C2)C1	1831386924	KWBIJLKGKBJRIK-LAUBAEHRSA-N	417.462	-0.045	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3=NN(C)C(=O)CC3)C2)C1	1831420366	XPLKSLNSNOPBAK-QRWLVFNGSA-N	422.482	-0.358	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCn3cncn3)C2)C1	1831437777	HUUATNFEARVZAT-VQIMIIECSA-N	407.471	-0.284	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ncc(Cl)cn1)CCO2	1833789494	BFIRVDLHSLFKNT-QGZVFWFLSA-N	408.798	-0.712	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(O)n[nH]3)CCO2)C1	1835854765	PGXJSMYEXDEICA-LIRRHRJNSA-N	408.455	-0.242	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCc3cncnc3)CCO2)C1	1836048490	JCPIRJPDYFWTAS-UWJYYQICSA-N	416.478	-0.096	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccnn3)CCO2)C1	1836208952	AFRMZDGDXUMABZ-KXBFYZLASA-N	407.471	-0.692	30	20	HBED	
CC[C@H](O)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/O[C@H]3CCCCO3)CCO2)C1	1837525300	LUQIJXPOCUFSQC-DWKWTICRSA-N	413.471	-0.257	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3nccnc3C)CCO2)C1	1838210093	BYSHAQHHNDPQFQ-OXJNMPFZSA-N	402.451	-0.107	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccnc3)C2)C1	1839174200	MHLNZVIJGGZJKT-FQEVSTJZSA-N	420.466	-0.151	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCOC[C@@]3(CN(C(=O)COCCO)CCO3)C2)cc1	1839190949	MSHWGVMYNSSJBK-NRFANRHFSA-N	417.462	-0.434	30	20	HBED	
Cc1cccc(/C=C/C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)n1	1840040667	SEAROYZFNLCCKP-LYSGITKLSA-N	413.430	-0.052	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1840176815	HOPKUVTWPAUKIB-PMACEKPBSA-N	408.451	-0.528	30	20	HBED	
COC(=O)NCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](S)C(C)C)C2)C1	1840318915	ICWNKZAJAOCDJR-RHSMWYFYSA-N	403.501	-0.247	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(CC(=O)N[C@](C)(C#N)C3CC3)CC2)C[C@@H](C)O1	26191222	PMEDQFFKAJAHRK-RVKKMQEKSA-N	413.544	-0.234	30	20	HBED	
COC[C@@H](C)n1ccc(NC(=O)C(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)n1	426922709	DXXIIVJGPQRNAY-UONOGXRCSA-N	412.454	0.428	30	20	HBED	
CCS(=O)(=O)NCCS(=O)(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	486644945	JMYPLWBLYZHDCA-OAHLLOKOSA-N	414.509	-0.482	30	20	HBED	
N#Cc1ccsc1NC(=O)C(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	511921333	BPMKHMNPJPKOTM-UHFFFAOYSA-N	405.436	-0.912	30	20	HBED	
C[C@@H](C#N)CNC(=O)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1	537010518	NJPDVHBBHFHGTH-ZDUSSCGKSA-N	423.495	-0.012	30	20	HBED	
N#CC(C(=O)[C@H]1CCOC1)=c1sc(=Cc2ccccc2F)c(=O)n1CC(N)=O	548618023	IXUKWPDFOJCAOI-LBPRGKRZSA-N	401.419	-0.357	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)NCc1ncnn1-c1ccccc1	579055098	LZNXLEOBTAYXGI-UHFFFAOYSA-N	407.438	0.152	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)C2=NN(c3ccccc3)C(=O)[C@H](C)N2)CC1	729256550	BFQYLFUYUKJDBF-INIZCTEOSA-N	410.478	-0.392	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@@H](C)N2C(=O)NC3(CCCC3)C2=O)CC1	733148871	LJZUDMNYXWQGJF-OAHLLOKOSA-N	403.483	-0.477	30	20	HBED	
COC(=O)CCNC(=O)COC(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21	745495227	FPBPHSORQKZYIQ-NSHDSACASA-N	411.436	-0.274	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)Nc2nc(C)n(C)c2C(=O)NCCO)c1	763732815	KQQMMPYBTGHSQZ-UHFFFAOYSA-N	419.463	-0.386	30	20	HBED	
COC(=O)c1ccc(CC(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)cc1	1783567205	IOAHJCGCKRLDGY-NRFANRHFSA-N	414.414	-0.066	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3n[nH]cc3[N+](=O)[O-])[C@H]2C1	1788810000	XJHIZBVCXKSJOC-OSFYFWSMSA-N	405.411	-0.051	30	20	HBED	
CC(C)(C#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(=O)nc3cccnn13)C2	1792633037	IMXZQNTVBJCSLL-FVCICTRLSA-N	410.434	-0.158	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(O)ncn1	1793488626	KAZGYTQJICYXNP-YOEGPNAJSA-N	401.423	-0.756	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)CNC(=N)N)c2c1	1795538682	AYLFJONQNBZKMD-DRXBFXEBSA-N	410.438	-0.879	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCNC(=S)NC)C2	1797713002	AHDNTWHJGPNHDM-HLPPOEQASA-N	412.556	-0.367	30	20	HBED	
CC(=O)N(C)CCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797740570	SMURZYHLPUZVQJ-JNHVKJCHSA-N	407.515	-0.084	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CNCP(=O)(O)O)C2	1800108580	WEEAQHUKIDFTJA-BTTYYORXSA-N	417.399	-0.141	30	20	HBED	
C[C@@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1cn3c(nc1=O)SCC3)C2	1800987237	CIWPZQUBDMBZMM-IKVITTDRSA-N	424.548	-0.201	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@H]1CCN(C(=O)C2=NNC(=O)C2)[C@H]1c1cccnc1	1802483432	RFGMZBGMUCOUOT-VUTNTTQYSA-N	424.461	-0.178	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@H](CNC(=O)c2cnc(O)nc2O)[C@@H]1c1cccnc1	1808282744	XFJDENGARXOPGD-LRDDRELGSA-N	411.374	-0.310	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCCCN1C)CCO2	1830765299	NNSXHDAJXZYZIM-BBTUJRGHSA-N	407.511	-0.035	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3C[C@H](O)CN3)C2)C1	1831412073	BXDXKLAVEZGPAX-ZWOKBUDYSA-N	411.499	-0.852	30	20	HBED	
N#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCNC(=O)c1ccc[nH]1)CCO2	1832876587	SLZRVZFVFOKIIT-HXUWFJFHSA-N	417.466	-0.105	30	20	HBED	
CS(=O)(=O)c1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)CC#N)C3)C2)nc1	1833598387	MYLKVFMQJGVETH-GOSISDBHSA-N	422.463	-0.531	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)COc1ccccc1)CCO2	1834954983	IMYCKUVNZSLPCX-HXUWFJFHSA-N	402.403	-0.390	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3nnc(C)o3)CCO2)C1	1836021721	ISCXORWONXFVKS-KUHUBIRLSA-N	408.455	-0.032	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3ccn(C)n3)CCO2)C1	1836055405	KBFZLHOWAGQPDQ-OXJNMPFZSA-N	404.467	-0.543	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccncc3=O)CCO2)C1	1839662509	RGPUHMXHSJSWRH-JXFKEZNVSA-N	420.466	-0.709	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)CC1(O)CCC1)CCO2	1840591885	PXNCNTAHHABYFC-NYPGBQQYSA-N	421.494	-0.394	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2)n1ccnn1	1840815403	OXUVINWRCHKZCE-HNAYVOBHSA-N	402.455	-0.011	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)COC(=O)C(F)(F)F)C2)C1	1840842535	NBTMURAGSKNRBO-INIZCTEOSA-N	406.357	-0.038	30	20	HBED	
CCN(CCC#N)S(=O)(=O)N[C@H](C)C(=O)Nc1cccc(S(=O)(=O)NC)c1	410163176	WZMDAIWHBYPNBH-GFCCVEGCSA-N	417.513	-0.008	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCC(=O)N[C@H]2CCOc3ccccc32)C1=O	501664172	JEBXJQCCCUVUKN-ZDUSSCGKSA-N	400.391	-0.281	30	20	HBED	
C=CCn1c(Cc2ccccn2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1	508896861	UZKOIQHDNIXQHC-UHFFFAOYSA-N	423.481	-0.084	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@H](CC)c2cccc(S(N)(=O)=O)c2)C1=O	548003196	WZCIIZZVCDYQQB-CYBMUJFWSA-N	408.436	-0.122	30	20	HBED	
C[C@]1(C[C@H]2CCCN2C(=O)CNS(=O)(=O)c2cccc(C#N)c2)NC(=O)NC1=O	574948550	GQKGFYUJRXGBGH-FZKQIMNGSA-N	419.463	-0.184	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(F)c(S(C)(=O)=O)c2)CC1	728589402	FGRFSYUDLHOVKJ-UHFFFAOYSA-N	417.484	-0.715	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N(CCOC)[C@@H]2CCS(=O)(=O)C2)c1	729254977	PRARQFVBAHYXSE-OAHLLOKOSA-N	414.505	-0.126	30	20	HBED	
COC[C@@]1(C)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O	733290944	DKTZSOHWMRMWCM-GOSISDBHSA-N	421.479	-0.221	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)C(=O)Nc1ccc(S(=O)(=O)NC2CC2)cc1	755350253	XFYLEGOJTDRXQJ-UHFFFAOYSA-N	415.493	-0.217	30	20	HBED	
C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C)C(=O)N(C)CCC#N	760761700	GNETULVMTMKHFX-ZDUSSCGKSA-N	412.468	-0.037	30	20	HBED	
C#CCOCCNC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCCN(C)CC2)c1	785156613	RBMGTUMYJFPTCZ-UHFFFAOYSA-N	422.507	-0.283	30	20	HBED	
C#CCOCCNC(=O)C(=O)Nc1ccc(C(=O)NCCN2CCOCC2)cc1	785158908	GIVLHNNICFONGT-UHFFFAOYSA-N	402.451	-0.547	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NC[C@@H]3CN4CCC[C@@H]4CO3)CC2)c1C#N	804060075	MDGLPONFDRMEAF-HZPDHXFCSA-N	415.498	-0.772	30	20	HBED	
N#C[C@H](C(=O)CN1CCN(C(=O)C(=O)NC2CC2)CC1)c1nc(O)c2ccccc2n1	917130951	COTIGDVOPSXVSS-OAHLLOKOSA-N	422.445	-0.066	30	20	HBED	
CNC(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1769334537	YDGAFCFFMNEMPQ-ZFWWWQNUSA-N	421.527	-0.507	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)c3nccnc3C(N)=O)C2)C1	1779878185	RIRDRSNSTGMGPL-RBZFPXEDSA-N	417.466	-0.408	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3c[nH]c(=O)cn3)[C@H]2C1	1789296116	RMTZNZHWBRZXNW-DARAHFNDSA-N	404.467	-0.064	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1c(C)noc1N)C2	1792485934	WIVAJMWIMVZJON-LXBXGBMDSA-N	403.439	-0.373	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc3n(n1)CCNC3=O)C2	1793355637	KEBUBKUQTMMXFH-VWPFQQQWSA-N	417.466	-0.579	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(O)ncn1	1793492949	NAMUXMWYRZNPHC-FVCICTRLSA-N	404.423	-0.105	30	20	HBED	
Cc1noc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C(C)(C)NCCC#N)n1	1795598596	LTFVPFGHAFQIKX-XOIINTDNSA-N	404.471	-0.208	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)CN2CCOCC2)[C@@H]1c1cccnc1	1806913776	YGFVVLNIZOUFOT-UZLBHIALSA-N	400.435	-0.492	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)C(OC)OC)CCO2)C1	1831033031	CBTFBASGTSUALO-KUHUBIRLSA-N	400.472	-0.365	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)nc(O)n3)C2)C1	1831215646	PJNOKUMSXGTUQP-IBGZPJMESA-N	402.407	-0.629	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCOC3=O)C2)C1	1831419874	RANYIUFPFVLQGD-BEFAXECRSA-N	411.455	-0.514	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cccc(=O)n3O)CCO2)C1	1833470018	RAGISWPJUMSQCV-YWZLYKJASA-N	421.450	-0.253	30	20	HBED	
C[C@H](C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1)N1C[C@H]2C[C@@H]2C1	1835678219	QZKPEYWVYXDVKS-BRWVUGGUSA-N	416.522	-0.014	30	20	HBED	
CC(C)[C@H](O)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837440073	BOFNVSSNASQRLS-DOXZCSRISA-N	410.515	-0.069	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)C(=O)Nc3cccnc3)CCO2)C1	1837632537	QTUWRMGIWWKLHD-FZKQIMNGSA-N	408.480	-0.205	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3ccccc3F)C2)C1	1840041449	MZERBOKSHPMBPU-FQEVSTJZSA-N	404.394	-0.087	30	20	HBED	
C=CCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(=O)nc4cccnn34)C2)C1	1840174377	ZQMWQHLASWLWMW-FQEVSTJZSA-N	413.434	-0.264	30	20	HBED	
C=CCN(CC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O)[C@@H]1CCS(=O)(=O)C1	440298095	PAZBDDWUWWOAAT-CYBMUJFWSA-N	412.512	-0.357	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1	465269229	NLIFGGHWHIQVKI-LBPRGKRZSA-N	420.433	-0.355	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)CN3C(=O)[C@H]4[C@H](C3=O)[C@H]3CC[C@H]4O3)CC2)c1C#N	471705267	ITQAXSDXYYZGJO-MUIFIZLQSA-N	412.450	-0.589	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCO[C@@]3(CCSC3)C2)CC1	561923821	ZGSZKESAGLCTQS-BEFAXECRSA-N	410.540	-0.396	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cc(F)ccc2OC)c(=O)n1CC(N)=O	569285127	WUGUAUKOMHYNPA-UHFFFAOYSA-N	418.450	-0.428	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1	750581942	LVMUGKAKWJVHLU-ZBFHGGJFSA-N	409.512	-0.156	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCCC[C@@H]2C(N)=O)c1	753660237	ZIKUJJFKXNPZKR-OAHLLOKOSA-N	407.448	-0.379	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(c3ncccc3F)CC2)c1=O	761298982	KZAUPOWXGMAYGX-UHFFFAOYSA-N	402.430	-0.143	30	20	HBED	
COc1cc(C#N)ccc1S(=O)(=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(C)=O	766983679	WEMNBRAUJUBLFT-ZDUSSCGKSA-N	408.436	-0.501	30	20	HBED	
C#C[C@H](NC(=O)C(=O)Nc1ncn(CC(=O)N2CCCCCC2)n1)[C@H]1CCCO1	773798198	OVJAKDIYGUTJMC-LSDHHAIUSA-N	402.455	-0.084	30	20	HBED	
Cn1cc(S(=O)(=O)NN=C2CC[C@@H](C(=O)O)c3ccccc32)c(=O)n(C)c1=O	789038963	XGAFWJFYQYHYJQ-GFCCVEGCSA-N	406.420	-0.271	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)N1CCN(S(=O)(=O)CCOC(C)C)CC1)[C@H]1CCCO1	809308241	GVOZSACBBGAUHY-HZPDHXFCSA-N	415.512	-0.818	30	20	HBED	
C/N=C(/NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NCCN1CCOCC1	849064179	WULHPRJCKIPCKD-UHFFFAOYSA-N	414.488	-0.630	30	20	HBED	
CC(C)NS(=O)(=O)NCC/N=C1/NC[C@H]2CN(C(=O)OC(C)(C)C)CCN12	849103925	GJUPHGREXHPXLR-ZDUSSCGKSA-N	404.537	-0.301	30	20	HBED	
CC(C)(C)NS(=O)(=O)CCNC(=O)C/N=C1/NS(=O)(=O)c2ccccc21	914764476	JZQKTGSFVADZJN-UHFFFAOYSA-N	402.498	-0.441	30	20	HBED	
COC(=O)[C@H]1CS(=O)(=O)CCN1C(=O)[C@H]1CC(=O)N(c2ccc(C#N)cc2)C1	1353861032	MODLFDBMFBZAQV-DZGCQCFKSA-N	405.432	-0.290	30	20	HBED	
O=C(C#CC1CC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCS(=O)(=O)CC3)C[C@@H]21	1784380491	KJPGFXSNJLRNQT-BZSNNMDCSA-N	423.535	-0.890	30	20	HBED	
N#CC1(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C[C@@H]4NC(=O)NC4=O)[C@H]3C2)CCC1	1785155786	XPVOAKFSPDZTKX-XUXIUFHCSA-N	403.439	-0.742	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](O)Cc3ccccc3)C[C@@H]21	1791077531	DYNVBSURKGHMJA-FJIDUMEYSA-N	400.431	-0.342	30	20	HBED	
C#CCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)NC(=O)c3cnccn3)C[C@@H]21	1792172577	VJRDZBAUPJZFLU-OVWQWFNUSA-N	413.478	-0.012	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@@H]1NC(=O)NC1=O	1793943649	XECDWFSLEATCTM-LBKYZSNHSA-N	404.467	-0.058	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ncn(-c2ccccc2)n1	1796541689	OJTSQEYGBMQWSZ-ZSBFGKGUSA-N	409.402	-0.442	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(=O)c3cccn3C)C2)C1	1831401773	FLQLXZWUAJSDCN-IIBYNOLFSA-N	417.462	-0.298	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ncc[nH]1)CCO2	1833721174	VYLARVFVGNYZLK-IBGZPJMESA-N	406.439	-0.011	30	20	HBED	
COc1ccc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)nn1	1835344577	LGBMZKKTYAIAHT-LJQANCHMSA-N	401.423	-0.141	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@]3(CN(C(=O)CN4CCN(C)CC4)CCO3)C2)C1	1836664776	BRAJWIGZKDVHDV-NRFANRHFSA-N	406.527	-0.344	30	20	HBED	
O=C(C#CC1CC1)N1CCC(OC2CCN(C(=O)CN(CCO)CCO)CC2)CC1	1836825653	PHZJFTPYGUBRDO-UHFFFAOYSA-N	421.538	-0.315	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)COc1ccccc1F)CCO2	1839970432	XOZVWBSWHPURNV-FQEVSTJZSA-N	420.393	-0.251	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)CSc3ncccn3)C2)C1	1840041811	JFCCRQFIJMIGIR-GOSISDBHSA-N	420.447	-0.887	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)C[C@@](C)(O)CC(=O)O)C2)C1	1840170360	BBTSZLKZDNHTBX-UXHICEINSA-N	410.467	-0.138	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2)n1cnnn1	1840815830	IUSGUSLBQCPWPI-RDTXWAMCSA-N	403.443	-0.616	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)CS(=O)(=O)N2CCCC2)C1	1843412587	XSXNXESEYRUEFR-SREVYHEPSA-N	424.523	-0.526	30	20	HBED	
N#Cc1ccnc(N2CCN(C(=O)NCCNS(=O)(=O)Cc3ccon3)CC2)c1	428285313	OCJOYERKUURPFF-UHFFFAOYSA-N	419.467	-0.108	30	20	HBED	
CNS(=O)(=O)N1CCN(CC(=O)Nc2c(C#N)cnn2-c2ccccc2)CC1	554852948	ITCXIIPJSJSDKJ-UHFFFAOYSA-N	403.468	-0.236	30	20	HBED	
C=C(C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(S(=O)(=O)CC)CC1	574341645	FJSQUZYNRQJEGR-ZDUSSCGKSA-N	420.561	-0.064	30	20	HBED	
Cn1cc(CN2CCN(C(=O)CNS(=O)(=O)c3cccc(C#N)c3)CC2)cn1	574800780	XLDZRIVVTABYRL-UHFFFAOYSA-N	402.480	-0.086	30	20	HBED	
CC[C@@H](NC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1)C(=O)N1CCOCC1	588774211	ILZWYNKJSMSVLW-MRXNPFEDSA-N	414.466	-0.645	30	20	HBED	
N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NCCS(=O)(=O)N1CCOCC1	751064560	BXWGEVKHWRGRDX-UHFFFAOYSA-N	404.426	-0.593	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN(C(=O)CN2CCCC2)CC1)c1cc[nH]n1	772207505	SQFTURQOGYVFKI-UHFFFAOYSA-N	420.470	-0.540	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)NCCCN1CCN(c2ncccn2)CC1)[C@@H]1CCCO1	786649008	ODZISQJKHDWJNN-SJORKVTESA-N	400.483	-0.598	30	20	HBED	
C=CCOC[C@H](NC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)OC	796454007	CHBOZJGKCDIHRJ-YPMHNXCESA-N	401.441	-0.988	30	20	HBED	
CNS(=O)(=O)N1CCC(C(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)CC1	1322453491	XFYDXFSEEFJCQO-CYBMUJFWSA-N	407.500	-0.438	30	20	HBED	
C[C@H](C#N)CN(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC(=O)N1CCOCC1	1508424427	MOBVTMDGFWWUKI-KGLIPLIRSA-N	410.500	-0.365	30	20	HBED	
C[C@H](NNc1ccccc1)C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783557195	XYBVKXOACMKENX-MGPUTAFESA-N	400.435	-0.091	30	20	HBED	
N#CC1(C(=O)N2CC[C@]3(CN(C(=O)CS(=O)(=O)N4CCCC4)CCO3)C2)CCC1	1785364966	IWCDFXJBRZNYCD-IBGZPJMESA-N	424.523	-0.064	30	20	HBED	
CC(C)(C)OC(=O)NCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21	1790990630	IVQAWCISHOZONB-IHRRRGAJSA-N	409.439	-0.421	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1C(=O)C=CC1=O	1793613694	QSZVWHGSROFLLV-NXEZDXNNSA-N	419.478	-0.536	30	20	HBED	
CN1CCN(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C(C)(C)NCCC#N)C3)CC1	1797234608	CMDBRCCPGJUQPL-IZZQQSIFSA-N	420.558	-0.895	30	20	HBED	
O=C(C[C@H]1NC(=O)NC1=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/O[C@H]1CCCCO1	1798491664	CETXKKIAAJIYAP-GLDUAVKZSA-N	421.454	-0.248	30	20	HBED	
CN(CC(=O)N[C@@H]1CCc2nc(NC(=O)C3(C#N)CC3)sc2C1)C(=O)C(=O)O	1814479609	UMXRNHGFQGBEMJ-SECBINFHSA-N	405.436	-0.098	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCCCO3)C2)C1	1829762416	JXFHESCLQHYWEA-GFCSNGQLSA-N	421.494	-0.130	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccno3)C2)C1	1829764876	YQAXRCCSUOJAQK-LLHWWHOWSA-N	404.423	-0.397	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)n3cccn3)C2)C1	1831402678	OPZQSDDWGBOIMX-HLIPFELVSA-N	404.467	-0.061	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cc1cn3nc(C)sc3n1)CCO2	1832110676	UGPHFBMSGXEXSV-GOSISDBHSA-N	403.464	-0.269	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cnoc1C1CC1)CCO2	1834616648	QZPGTPGFKVVHGV-IBGZPJMESA-N	403.391	-0.290	30	20	HBED	
CNCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835674060	DPLMJOUJECJLAI-FQEVSTJZSA-N	409.531	-0.276	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(COCCN(C(=O)c3cc[nH]n3)C2)C1	1837440669	SRKOOMAPASBJGH-MRUVXERFSA-N	404.471	-0.049	30	20	HBED	
CC[C@H](NC(C)=O)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838732838	BNZYMHJBOQSHOW-JXFKEZNVSA-N	417.466	-0.129	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)Cc3ccc(F)cc3)C2)C1	1840041594	WOGWEEJAMLDDMB-HXUWFJFHSA-N	404.394	-0.087	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)N1CCC[C@@H](n2cc(C(=O)OC)nn2)C1	409500084	NBFRRCHRYPMIKC-CYBMUJFWSA-N	400.461	-0.192	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccnn2-c2cc(C)ccn2)CC1	430052871	KECJYPKKBIIAOK-UHFFFAOYSA-N	411.466	-0.039	30	20	HBED	
C[C@H](C(=O)NC1(C#N)CCC1)N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1	469735481	UAWGKHFPVPQVRK-GFCCVEGCSA-N	409.468	-0.364	30	20	HBED	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@H](O)C(=O)OC)nnc12	478081821	PEUMENSYVVPOOK-ZDUSSCGKSA-N	417.447	-0.028	30	20	HBED	
COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCN2C(=O)C(=O)NC[C@H]2C1	483288666	IDNGTFNWKGWMRU-HNNXBMFYSA-N	416.482	-0.406	30	20	HBED	
COCCCNC(=O)[C@H](C)N1CCN(C(=O)CNC(=O)c2ccc(C#N)cc2)CC1	508541223	KXCVUDCDGQAJOD-INIZCTEOSA-N	415.494	-0.027	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@@H]1CCN(S(C)(=O)=O)C1	510446592	ZKHGZWROAVURIQ-JSGCOSHPSA-N	414.509	-0.377	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@H](C)c2cccc(S(=O)(=O)NC)c2)C1=O	521500177	BEOPWFMXFDELIZ-LLVKDONJSA-N	408.436	-0.251	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)C1=O	523312698	XKKGSPFOPUYJCQ-UHFFFAOYSA-N	419.482	-0.490	30	20	HBED	
C=CCNC(=O)NC(=O)[C@@H](C)N1CCN(c2cc(N3CCOCC3)ncn2)CC1	523451208	WSFIYJNORSGOTC-OAHLLOKOSA-N	403.487	-0.165	30	20	HBED	
Cc1ccc(S(=O)(=O)NC2CN(C(=O)C(=O)Nc3ccn(CCC#N)n3)C2)cc1	562149601	LYXHCQIOCKZTDL-UHFFFAOYSA-N	416.463	0.233	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)C(=O)N3CCC[C@@]4(CNC(=O)C4)C3)C2=O)cc1	580455349	CJGHXVVJYKJYKL-VGOFRKELSA-N	423.473	-0.096	30	20	HBED	
CNC(=O)[C@@H]1CCC[C@@H]1NC(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	580736245	GLLLDLXJPKUASS-IXDOHACOSA-N	411.462	-0.194	30	20	HBED	
Cn1nccc1C=c1sc(=C(C#N)C(=O)c2ccccc2F)n(CC(N)=O)c1=O	589156864	BYLCAVUDSTWYSL-UHFFFAOYSA-N	411.418	-0.346	30	20	HBED	
N#Cc1ccc(C(=O)NCC(=O)NCCC(=O)N2CCN(c3ncccn3)CC2)cc1	608891226	LZJZLBYRYGMHOE-UHFFFAOYSA-N	421.461	-0.067	30	20	HBED	
C[C@@H](NC(=O)c1ccc(-n2ncc(C#N)c2N)cc1)C(=O)N1CCS(=O)(=O)CC1	609448095	WIZACJSNHZINAZ-GFCCVEGCSA-N	416.463	-0.299	30	20	HBED	
COc1cccc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CC(N)=O)c2=O)c1F	619695967	BTZJXUQKFVRVMI-UHFFFAOYSA-N	416.434	-0.676	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCCC3)C[C@@H]21	1783528215	IWQFIWHACXJYBA-SKNOTLCPSA-N	404.511	-0.080	30	20	HBED	
C=CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CC(=O)NC3=O)C[C@@H]21	1784501486	MHRYXYZUKBNEKO-QPSCCSFWSA-N	408.455	-0.891	30	20	HBED	
CN1N=C(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C(C)(C)NCCC#N)CCC1=O	1795598349	SOWQACIOAWYEMH-XOIINTDNSA-N	418.498	-0.534	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN(CCO)CCO	1801733403	VUQBJSKUVPONHQ-BJWYYQGGSA-N	409.531	-0.807	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@@H](CNC(=O)[C@@H](N)CN)[C@H]1c1cccnc1	1808264610	VYSXHGQSDBOAEM-YESZJQIVSA-N	401.515	-0.345	30	20	HBED	
COC(OC)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)ON=C(C)C)C2)C1	1831038922	WYPLIEURQZOJAG-KBXCAEBGSA-N	401.460	-0.137	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831216592	TWNGRDQFNTUHNA-YLJYHZDGSA-N	407.467	-0.993	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C(C)=O)[nH]n3)C2)C1	1831390970	BINFPIXRSHDDOB-MGPUTAFESA-N	418.450	-0.279	30	20	HBED	
O=C(C#CC1CC1)NC1CCN(C2CCN(C(=O)CN(CCO)CCO)CC2)CC1	1833429217	FKGZNPHGSVUHCY-UHFFFAOYSA-N	420.554	-0.742	30	20	HBED	
C[C@H](S)C(=O)N1CCC(N2CCC(NC(=O)CNCP(=O)(O)O)CC2)CC1	1834665654	QGBICAQWVHXGHI-LBPRGKRZSA-N	422.488	-0.399	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCC#N)CCO2)C1	1835352398	XVRVCUZQOKPOSO-WMLDXEAASA-N	416.500	-0.926	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3nc(C)no3)CCO2)C1	1836071311	IBVCBYLJPXAFKP-QRWLVFNGSA-N	422.482	-0.050	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnc(O)[nH]3)CCO2)C1	1838069871	OXZZEIIEAXNXID-UGSOOPFHSA-N	409.443	-0.014	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cncnc3C)CCO2)C1	1838089189	URSBAAPSHXNMOX-UZLBHIALSA-N	402.451	-0.107	30	20	HBED	
C=CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(=O)nc3cccnn13)CCO2	1838503279	MCQFLCFLJPONDM-HXUWFJFHSA-N	413.434	-0.264	30	20	HBED	
C#CC(=O)N1CCC(OC2CCN(C(=O)Cn3cc(C)c(O)nc3=O)CC2)CC1	1838744733	VLMJEWORWUNKKX-UHFFFAOYSA-N	402.451	-0.111	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1839163954	LCBJYZGESFFMTK-UWJYYQICSA-N	421.494	-0.724	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(CN(C(=O)CCn4ccnn4)CCO3)C2)c1	1840447604	RGCBHPNVKNRJEJ-IBGZPJMESA-N	413.438	-0.362	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)N1CCN(Cc3ccc(C#N)cc3)CC1)c(=O)n2C	15742162	XXJYBGLCXXNCNR-UHFFFAOYSA-N	421.461	-0.350	30	20	HBED	
C[C@@H](C#N)CN(C)S(=O)(=O)N1CCC(NS(=O)(=O)NCC(F)(F)F)CC1	410391317	UWWBZEKYQDEYMC-JTQLQIEISA-N	421.467	-0.227	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccccc2-n2cnc(C#N)n2)n(C)c1=O	464642731	IUAKOUKABUQCPV-UHFFFAOYSA-N	419.405	-0.085	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)Nc1ccn(CC(F)F)n1	465421546	LESDPTRBVYNHEG-LLVKDONJSA-N	404.381	0.486	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC1CCN(S(C)(=O)=O)CC1	480113063	BQOSHPKLNMCRJK-GFCCVEGCSA-N	414.509	-0.235	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1CC(C)C	505695734	WSQWJIQKCCSJGJ-UHFFFAOYSA-N	403.508	-0.127	30	20	HBED	
C[C@H](CC#N)N(C)S(=O)(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1	510061848	WLPUQASWGYIQAO-LLVKDONJSA-N	405.458	-0.059	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)Nc2nc3n(c2C#N)CCS3)n(C)c1=O	524022054	HUQWDGZWGAJTSD-UHFFFAOYSA-N	400.424	-0.364	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCN(C(=O)CN3CCCC3)CC2)cc1	579170267	PZUPVPJETJUOSE-UHFFFAOYSA-N	419.507	-0.397	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cc(C)ccc2F)c(=O)n1CC(N)=O	609739374	ZZQCQMHGIXDYMY-UHFFFAOYSA-N	402.451	-0.128	30	20	HBED	
COCCn1cc(C=c2sc(=C(C#N)C(=O)CC(C)C)n(CC(N)=O)c2=O)cn1	743728744	VRVHVLFKEPRTGJ-UHFFFAOYSA-N	417.491	-0.644	30	20	HBED	
CN1CCN(C(=O)C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)CC1=O	749738012	QQWMWIWRFRQQNJ-HKWRFOASSA-N	421.479	-0.262	30	20	HBED	
CCc1ccc(C=c2sc(=C(C#N)C(=O)NCCOC)n(CCOC)c2=O)o1	760377231	HLSQJNWMCQDIBR-UHFFFAOYSA-N	405.476	-0.023	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)N(C)Cc2cccc(OC)c2OC)CC1	761036954	IXPNGKCBTSKOMU-UHFFFAOYSA-N	424.523	-0.253	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@@H]1CCN(S(C)(=O)=O)C1	1144660748	KFRVWLOJJJMCNJ-WCQYABFASA-N	400.482	-0.625	30	20	HBED	
N#Cc1cc(CC(=O)N2CC[C@@]3(CN(C(=O)CNC(=N)N)CCO3)C2)ccc1F	1781298687	PEQWUDINNPSERJ-IBGZPJMESA-N	402.430	-0.447	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)NC(=O)NCC)C[C@@H]21	1784485513	OMGXZQBAYMLWSZ-QEOTZNIISA-N	408.499	-0.288	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)Cn4cnnn4)[C@H]3C2)c1	1787091938	KDTNQUWVAKMJTA-QRTARXTBSA-N	413.413	-0.023	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(=O)Nc1cccnc1)C2	1793344901	VCBJOFKFCFEEJV-MPTYRVRUSA-N	400.435	-0.352	30	20	HBED	
Cn1nc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)/C=N/N2CCCCC2)cc1O	1797738871	DWYXNCROZQJQQY-YLAUDWTASA-N	404.471	-0.199	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H](O)N1CCOCC1	1798490226	PVFDXUALWMQPFI-AJYBTWMASA-N	419.522	-0.026	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(OC)n(C)n3)CCO2)C1	1838832017	PIUXZBYEXWOJID-FOIQADDNSA-N	420.466	-0.463	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(OC)n(C)n3)CCO2)C1	1838832023	PIUXZBYEXWOJID-QRWLVFNGSA-N	420.466	-0.463	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@@H]2C[C@H](O)CN2)CCO3)cc1	1839078790	DTLWPFZAVPMMLF-WFXMLNOXSA-N	414.462	-0.649	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)CCCn3cccc3)C2)C1	1840043921	CDZOERTUPPOJIA-HXUWFJFHSA-N	403.435	-0.187	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)c3ccco3)C2)C1	1840159514	GNFYYFQRDBUHFF-SCLBCKFNSA-N	411.480	-0.216	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@@]2(CN(C(=O)CCS(C)(=O)=O)CCO2)C1	1840548223	UCYWBUZMAVDSSI-QGZVFWFLSA-N	401.485	-0.573	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)N1CCCC12CN(C(=O)C#CC(=O)O)C2	1843105284	TXAFZQDRGRERAZ-KBPBESRZSA-N	421.450	-0.352	30	20	HBED	
COC(=O)[C@@H]1[C@H](O)CCCN1C(=O)C(=O)Nc1nn(-c2ccc(C#N)cn2)cc1C	445199336	TVGCDUHAPMMCLD-HIFRSBDPSA-N	412.406	-0.089	30	20	HBED	
C[C@@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)CC3(C#N)CC3)CC2)C[C@@H](C)O1	463349004	OXXRLURNUGUKSE-ZIAGYGMSSA-N	406.530	-0.408	30	20	HBED	
C=CCOC[C@@H](NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1N=CNN12)C(=O)OC	481790080	RBTBRYWKHFIWEN-LLVKDONJSA-N	407.408	-0.428	30	20	HBED	
CCS(=O)(=O)NCCS(=O)(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O	503708407	NEEOKTHTDLCZCZ-OAHLLOKOSA-N	414.509	-0.088	30	20	HBED	
CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)C(=O)NCCn2cnc(C#N)n2)c1	508372171	SWWBPIIDOPMFFM-UHFFFAOYSA-N	419.467	-0.019	30	20	HBED	
CN(CCCNC(=O)Cn1cc(Br)cc(C#N)c1=O)S(C)(=O)=O	564392184	ULGCMUQIWINGJZ-UHFFFAOYSA-N	405.274	-0.120	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)C1	750518972	WATOJQQAGSEWCO-GFCCVEGCSA-N	414.509	-0.345	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCO2)CC1	765422806	COLBQLKDHNGUNG-MRXNPFEDSA-N	408.499	-0.094	30	20	HBED	
C[C@H](O)C(=O)N1CCN(C(=O)C[C@@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1	766022372	CDCVBXCDQXEDQF-OLZOCXBDSA-N	408.480	-0.445	30	20	HBED	
CCOC(=O)CON=C(C(=O)NC[C@H]1CCC[C@@H]1NS(C)(=O)=O)c1cc[nH]n1	772355296	KOALYYZKNGDUSY-NEPJUHHUSA-N	415.472	-0.472	30	20	HBED	
C#C[C@@H](NCC(=O)N(CCOC)c1c(O)nc(=O)n(CC(C)C)c1N)[C@H]1CCCO1	775793126	VJQAICAQOCZKLK-HUUCEWRRSA-N	421.498	-0.063	30	20	HBED	
CN1CCN(c2ncccc2CNC(=O)C(=O)NCCNc2ccc(C#N)cn2)CC1	803525491	CFXQVBGQZVJRCJ-UHFFFAOYSA-N	422.493	-0.055	30	20	HBED	
C=CCNC(=O)[C@H](C)N1CC(n2cc(CNC(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)nn2)C1	1107187092	NTSLWTLXEZCRBR-LTUQZUHASA-N	400.483	-0.135	30	20	HBED	
CC(C)NC(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1	1303430582	XZDKKLJJZYSSAS-UONOGXRCSA-N	410.500	-0.176	30	20	HBED	
CCN(C(C)=O)c1nc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cs1	1319316262	STYAZQQWVSVMAV-UHFFFAOYSA-N	414.469	-0.774	30	20	HBED	
CC(=O)N1CCN(CCn2c([C@H]3CCC(=O)N3)nnc2N(C)C[C@@H](C)C#N)CC1	1760622439	JFMFVVWIYDGRAT-GOEBONIOSA-N	402.503	-0.011	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(CCN(C(=O)c3cccc4c3NC(=O)C4=O)C2)C1	1778714497	SVUMVACSWPPXOL-FQEVSTJZSA-N	411.370	-0.647	30	20	HBED	
COc1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CNC(=N)N)c(C#N)c1	1795539442	YGAOZCNFNXLTJY-CCWDJLKJSA-N	414.466	-0.818	30	20	HBED	
Cc1cccc(C)c1NC(=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800778579	IZORHUIDMOXUNQ-CCWDJLKJSA-N	413.430	-0.080	30	20	HBED	
Cc1c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@H](C)S)cn2[nH]cnc(=O)c12	1800986440	SUHQPXYUPMIOSX-FMSGJZPZSA-N	405.480	-0.147	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)CCN2C(=O)C=CC2=O)[C@H]1c1cccnc1	1803917926	TWXMGAJCCHYHAP-QVKFZJNVSA-N	424.413	-0.510	30	20	HBED	
CNC(=S)NCCC(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812880389	JUVRCCREWGCZQN-RDTXWAMCSA-N	417.491	-0.341	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)N[C@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825660981	BMMNTTWRGKXKAB-ZJUUUORDSA-N	413.477	-0.176	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1829762789	RIVQIVBVQOBOCJ-RFFSMVSESA-N	401.463	-0.285	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)[C@@H](N)CCC(N)=O)CC2)CC1	1833464719	PBCHKOQPFRYGAD-YJBOKZPZSA-N	421.542	-0.811	30	20	HBED	
C[C@](O)(C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1)C(F)(F)F	1833641941	QTWRONPDVDZYBR-KRWDZBQOSA-N	419.400	-0.041	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)c4cccc(=O)n4O)C3)C2)CC1	1835340968	LHHRFTBPBQYONB-IBGZPJMESA-N	402.407	-0.541	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3nnc(C)o3)CCO2)C1	1836025962	ZUDCJEWMRPBVTI-MGPUTAFESA-N	422.482	-0.050	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc[nH]c3nccc1-3)CCO2	1836440653	JOELYIPQUVHDID-HXUWFJFHSA-N	412.402	-0.328	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc3ncsc3[nH]1)CCO2	1837754060	PZWUHWRIWOWQMP-SFHVURJKSA-N	418.431	-0.218	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1C[C@H](O)CN1)CCO2	1839078339	NHTNZTWTYUBVDG-CNNODRBYSA-N	413.474	-0.783	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3C[C@H](O)CN3)CCO2)C1	1839079969	UDWFMHUXURNTEP-ZQIUZPCESA-N	403.426	-0.623	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3onc4ccccc34)C2)C1	1840044646	PLPQHNJRHYYVNU-FQEVSTJZSA-N	413.386	-0.014	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)C3=NN(C)C(=O)CC3)C2)C1	1840166324	CMHIHZLYZUPDAQ-FQEVSTJZSA-N	404.467	-0.146	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC12CN(C(=O)[C@@H]1C[C@H](O)CN1)C2	1847071951	PCPVNXYRKNTQDZ-JYJNAYRXSA-N	420.510	-0.171	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)C(=O)N1CCN([C@@H](C)C(=O)N2CCOCC2)CC1	430398092	CDMWFTNXSAKDET-KSZLIROESA-N	422.526	-0.525	30	20	HBED	
Cn1c(N2CCO[C@H](CN3C(=O)c4ccccc4C3=O)C2)c(C#N)c(=O)n(C)c1=O	433423917	WPJNEZAHRCRFIZ-LBPRGKRZSA-N	409.402	-0.543	30	20	HBED	
C[C@@H]1CCNC(=O)[C@@H]1NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	441345072	GENDTLSKFHUPRT-RDTXWAMCSA-N	419.507	-0.495	30	20	HBED	
N#Cc1ccc(OC2CN(C(=O)C(=O)Nc3ccn(CCN4CCOCC4)n3)C2)cc1	442244218	SEECMFGKRVAYDK-UHFFFAOYSA-N	424.461	0.315	30	20	HBED	
C[C@H]1CN(C(=O)[C@H](C)n2cnc(C#N)n2)C[C@@H](C)N1C(=O)[C@@H](C)n1cnc(C#N)n1	467569244	QXVZENHRIBECPP-RFQIPJPRSA-N	410.442	-0.117	30	20	HBED	
CC(C)NS(=O)(=O)CCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1	481247696	XJNAVZFHFCCHPN-GFCCVEGCSA-N	402.498	-0.331	30	20	HBED	
CS(=O)(=O)N1CCC(NC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	564399523	REMOUVRRAYIWQL-UHFFFAOYSA-N	400.482	-0.623	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@@H](C)CN3CCOCC3)CC2)c1C#N	581062378	CIAIAEGRYLGASM-AWEZNQCLSA-N	403.487	-0.914	30	20	HBED	
COCCNS(=O)(=O)c1ccc(CNC(=O)NCCn2cnc(C#N)n2)cc1	583744562	OCJCIQWZOAXNRZ-UHFFFAOYSA-N	407.456	-0.426	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)C1=O	684940262	MRZIIEZSOAXNSM-HNNXBMFYSA-N	410.496	-0.095	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@@H](NC(=O)NCC2(O)CCS(=O)(=O)CC2)[C@H](C#N)C1	758776683	ZCWAXUBJQZLDPL-CHWSQXEVSA-N	416.500	-0.016	30	20	HBED	
C#CCCCNC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	760372154	DNLQTSOFQSZOLL-CQSZACIVSA-N	409.464	-0.100	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)C[C@H]2CN(C(=O)OC(C)(C)C)CCO2)CC1	765404344	DGHGGMOGWSHGFX-INIZCTEOSA-N	408.499	-0.094	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CC(n2cc([C@H](C)O)nn2)C1	779559205	RCIDSRZMGBYNOV-RYUDHWBXSA-N	404.452	-0.047	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)[C@@H]1CCCO1	793825684	HRCASWDODPWRDK-GJZGRUSLSA-N	422.482	-0.521	30	20	HBED	
C=C[C@@H]1OCCC[C@H]1C(=O)N1[C@H]2CC[C@@H]1C[C@H]2NC(=O)c1cn(CC(N)=O)nn1	1003367445	DZEJQOSLRZHECX-UVQHHTHUSA-N	402.455	-0.394	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC[C@@]4(CN(C(=O)CNC(N)=O)CCO4)C3)c2c1	1782199238	XZOGZNGFZGLMGB-LJQANCHMSA-N	411.422	-0.454	30	20	HBED	
N#CCCC(=O)N1CCO[C@]2(CCN(C(=O)Cn3cccc([N+](=O)[O-])c3=O)C2)C1	1782784139	OOASZWYVFDADJV-SFHVURJKSA-N	403.395	-0.110	30	20	HBED	
CN(C)C(=O)NCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(C#N)c[nH]3)C[C@@H]21	1783675098	YZMOGHBXDKEJGY-DZKIICNBSA-N	402.455	-0.249	30	20	HBED	
COc1cccc(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)n1	1785201732	XBBVWSOQVPQRGG-BPUTZDHNSA-N	401.419	-0.300	30	20	HBED	
C#CCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCS(=O)(=O)CC1	1793838811	SVDNSRGDASFMSM-HGKCTWBKSA-N	411.524	-0.890	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795599111	VAHUVCAVYFQQPU-YVSFHVDLSA-N	423.514	-0.991	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCC(=O)NC1)C2	1797810245	MRLDWZDGRATRAZ-ZZBPSCSNSA-N	422.482	-0.369	30	20	HBED	
CNC(=S)NCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C/N=C/c1ccco1	1797837641	ATRDMFHSJBIURU-RFPIATHOSA-N	421.523	-0.228	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)OC)C2)C1	1829762743	QLQZQCQNUSPCJR-PXDRNWIDSA-N	409.483	-0.274	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830050162	KRRBXUWYFFNNFD-KDOFPFPSSA-N	415.512	-0.327	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@]2(COCCN(C(=O)CC(F)(F)C(=O)O)C2)C1	1831215370	JSEPYOQVBVRUFL-QGZVFWFLSA-N	400.378	-0.034	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnnn3C)C2)C1	1831405724	HOEVOFCCUMKHFC-IBGZPJMESA-N	407.471	-0.132	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)CCN4CCOC4=O)C3)C2)CC1	1835341778	GUBFWXIIGABHQA-LJQANCHMSA-N	406.439	-0.411	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(C2)CN(C(=O)c2ccnnc2O)CCO3)c1	1838374635	YGQBUHHEZFGCGX-LJQANCHMSA-N	412.406	-0.234	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3c[nH]c(=O)cn3)CCO2)C1	1838638066	GIKFWLUXLXRNSY-QRWLVFNGSA-N	420.466	-0.587	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccc(C#N)cc3)CCO2)C1	1838952904	LXQXVFGKCSPVDD-MGPUTAFESA-N	400.435	-0.237	30	20	HBED	
O=C1C[C@@H](C(=O)N2CCO[C@]3(COCCN(C(=O)C/N=C/c4ccco4)C3)C2)CN1	1839869539	BNRLJKUGUVTKDW-AONXWLDDSA-N	418.450	-0.709	30	20	HBED	
COc1ccccc1CC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1839955059	FHTSHGRUKXFXOA-NRFANRHFSA-N	416.430	-0.218	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)C3CCC(CO)CC3)C2)C1	1840040880	CHKZPJGYVDOKOC-PMTKGXAQSA-N	408.451	-0.671	30	20	HBED	
C[C@@H](O)[C@@H](NC(=O)C1CC1)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	499596809	LCTFEPRATVQUNW-CXAGYDPISA-N	420.491	-0.333	30	20	HBED	
N#Cc1ccc(N2C(=O)C[C@H](N3CCN(C(=O)C(=O)N4CCCC4)CC3)C2=O)cc1	556662783	HQGJEFAZYZFCGH-KRWDZBQOSA-N	409.446	-0.043	30	20	HBED	
C[C@@H](CNC(=O)C(=O)N[C@H]1CCCN(c2ccc(C#N)cc2)C1=O)S(C)(=O)=O	566991878	KRNQFZTXDGECMV-WFASDCNBSA-N	406.464	-0.281	30	20	HBED	
Cc1nsc(N2CCN(CC(=O)NCCCN(C)S(C)(=O)=O)CC2)c1C#N	583963436	JGPRETKLPMGZJK-UHFFFAOYSA-N	414.557	-0.157	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)NC1CCN(S(=O)(=O)C2CCOCC2)CC1	1321370848	NWGXOUPUFUNHQJ-CYBMUJFWSA-N	408.546	-0.115	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CC[C@@]2(C1)CN(C(=O)Cn1nccn1)CCO2	1779106226	RLGMAXARBQFKNN-SMTKDUBBSA-N	406.443	-0.363	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CC[C@@H](N)C(N)=O)C2	1779332627	JXNSLFOWUBZEGF-DXEZIKHYSA-N	424.542	-0.334	30	20	HBED	
CCNC(=S)NCC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC(=O)O)C2	1781474038	BIQHMPPMESPIJE-FZKQIMNGSA-N	410.496	-0.928	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@@]2(CN(C(=O)c3cc(=O)n4[nH]nnc4n3)CCO2)C1	1783195575	VLPGNOKPUYUOPT-MRXNPFEDSA-N	423.380	-0.533	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3n[nH]c4c3CCCC4)[C@H]2C1	1787316315	UBWDFIAYJBMEHH-NOLJZWGESA-N	400.435	-0.030	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)CC(C)(C)O)C2)C1	1829765250	OSWDXHYKZHJBPK-KKHYBRAUSA-N	409.483	-0.538	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3nc(C)cc3C)CCO2)C1	1833035632	NBQBDIOSIMSKAP-RXVVDRJESA-N	418.494	-0.005	30	20	HBED	
COc1nn(C)cc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1833861913	ZJOBFUBFMVUDEW-IBGZPJMESA-N	403.439	-0.198	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccc(O)cn3)CCO2)C1	1834583266	IDGQLCCYYMACLK-MGPUTAFESA-N	403.435	-0.105	30	20	HBED	
O=C1C[C@H](C(=O)N2CCOC[C@]3(CN(C(=O)C#Cc4ccccc4)CCO3)C2)CN1	1835101676	DFDDSGGVJVFENH-AVRDEDQJSA-N	411.458	-0.369	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CN1CCNC1=N)CCO2	1835632409	OMTLFBZKDUXOIZ-HXUWFJFHSA-N	423.514	-0.734	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@]3(C)CCCN3)C2)C1	1835680622	MYBIIFXJTGBBDM-RTWAWAEBSA-N	421.542	-0.133	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3cccn3)CCO2)C1	1836169558	JKDXJHHWXIQOLP-UZLBHIALSA-N	406.483	-0.087	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCOC[C@]2(C1)CN(C(=O)Cn1ccnn1)CCO2	1836207192	NVTONUAXIUMNHK-NRFANRHFSA-N	409.446	-0.214	30	20	HBED	
CC(=O)NCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)ON=C(C)C)CCO2	1839228326	ZQOQTDQARNJWCY-KXBFYZLASA-N	412.487	-0.230	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cn4ccccc4n3)C2)C1	1840042972	ZNSCNULJMCWPEN-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)C[C@](C)(O)CC(=O)O)C2)C1	1840170359	BBTSZLKZDNHTBX-PMACEKPBSA-N	410.467	-0.138	30	20	HBED	
C[C@@H](C#N)CN(C)S(=O)(=O)NCCN(C1CC1)S(=O)(=O)N(C)C[C@@H](C)C#N	410128630	UFLCOAQXKAHUKQ-KBPBESRZSA-N	420.561	-0.287	30	20	HBED	
N#CCC(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)CC1	554678712	DAILUZGKEBCQOG-ZDUSSCGKSA-N	419.463	-0.729	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)C(=O)NCCCCN3CCOCC3)CC2)nc1	556171316	QRVYDLHCKVMYOK-UHFFFAOYSA-N	400.483	-0.170	30	20	HBED	
CCn1cc(C=c2sc(=C(C#N)C(=O)NCCOC)n(CCOC)c2=O)cn1	732561863	VGBFCILIWUYQSR-UHFFFAOYSA-N	405.480	-0.962	30	20	HBED	
C#CCCN1CCN(C(=O)CNS(=O)(=O)c2ccc(CNC(C)=O)s2)CC1	746192533	YAGMLTJDKAJDNA-UHFFFAOYSA-N	412.537	-0.170	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cnc(Cl)c(C)c2)c(=O)n1CC(N)=O	760385709	XFQWSTPWTKETLW-UHFFFAOYSA-N	417.878	-0.443	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NCc2ccc(COCC)cc2)CC1	761024850	QQZMZIWENVCTJA-UHFFFAOYSA-N	408.524	-0.076	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@@H](CO)Cc1cnn(C)c1	1157612588	IVQGPHCQJAXSRX-BBRMVZONSA-N	405.480	-0.074	30	20	HBED	
CS(=O)(=O)N1CCN(CCNC(=O)[C@@H]2CC(=O)N(c3ccc(C#N)cc3)C2)CC1	1251337701	KQQCFTFASZOFLL-MRXNPFEDSA-N	419.507	-0.395	30	20	HBED	
COC(=O)[C@@H]1CS(=O)(=O)CCN1C(=O)[C@@H]1CC(=O)N(c2ccc(C#N)cc2)C1	1353861037	MODLFDBMFBZAQV-HIFRSBDPSA-N	405.432	-0.290	30	20	HBED	
CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)S(=O)(=O)Cc1ccc(F)cc1C#N	1660763191	VLMGINQWWWRRTC-AWEZNQCLSA-N	403.457	-0.238	30	20	HBED	
COCCN(C)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1	1712426570	VBWAHNJOPVEMPT-LSDHHAIUSA-N	412.516	-0.513	30	20	HBED	
C[C@@H](C#N)CN(C)c1nnc(CN2CCCC2=O)n1CC1(O)CCS(=O)(=O)CC1	1722871632	ZIMQHZNLEBANBZ-AWEZNQCLSA-N	424.527	-0.064	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](C)NC(=O)NCC)C2)C1	1778948832	KQGCNKMUZYFPLX-BTQIIDLZSA-N	421.498	-0.618	30	20	HBED	
O=C1C[C@H](C(=O)N2CCO[C@]3(CCN(C(=O)C#CC4(O)CCCCC4)C3)C2)CN1	1779066908	JQUVAXHQXJYFEL-KKSFZXQISA-N	403.479	-0.349	30	20	HBED	
CN(C)c1ncc(C(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)C#CC(=O)O)C2)o1	1782010978	NYNMWRCJAZZECO-AUUYWEPGSA-N	404.423	-0.044	30	20	HBED	
C[C@H](NC(=O)c1ccccn1)C(=O)N1CC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1782671499	CWOQYBKFXAVOCF-VBKZILBWSA-N	414.418	-0.882	30	20	HBED	
O=C(Cn1ccnn1)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC3(O)CCCCC3)C[C@@H]21	1787120307	TUXOEWRAWBIBKF-BZSNNMDCSA-N	415.494	-0.044	30	20	HBED	
CC(=O)N1CCN(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C(C)(C)C#N)C[C@@H]32)CC1	1788244944	QUUOIRJSGGKFSO-BZSNNMDCSA-N	419.526	-0.320	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CNCP(=O)(O)O)C[C@@H]32)CCC1	1792138969	INUQYGOHYUQGEA-IHRRRGAJSA-N	414.399	-0.615	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)CS(C)(=O)=O)C2	1793340008	FILCBTSZZXFROR-NPJQDHAYSA-N	400.497	-0.705	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(C#N)CC1	1795412921	UUSHVDUREAERSW-YALNPMBYSA-N	414.466	-0.650	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H](O)N1CCOCC1	1798487250	RGYZEKMMFLATFP-YYAJDYIMSA-N	409.483	-0.215	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CCCS1(=O)=O	1800395043	QGXCRVOJPIFNBR-DGADGQDISA-N	414.524	-0.274	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)Nc1nc2c(s1)C[C@H](NC(=O)C#CC(=O)O)CC2	1819694484	HGZPEPVRWMCHNR-NXEZZACHSA-N	407.452	-0.149	30	20	HBED	
O=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1)C1CC1	1830599162	MBRATMWUDIDQAS-BCVDLATCSA-N	406.483	-0.106	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CNC(=O)O3)C2)C1	1831482483	HIYQPLFSEVHZEY-AHIWAGSCSA-N	401.485	-0.494	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3nc(C)cc3C)CCO2)C1	1833035633	NBQBDIOSIMSKAP-WIYYLYMNSA-N	418.494	-0.005	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cnsn1)CCO2	1833521769	DAVAJSUZOKIERO-DDKKJVIOSA-N	421.479	-0.534	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)CN3CCOCC3)CC2)CC1	1834619651	ZNCYZZIZBCPBPR-GOSISDBHSA-N	420.554	-0.072	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCC(N2CCC(NC(=O)[C@@H](N)CN)CC2)CC1	1835067905	ALHMZWMIOMVETQ-KRWDZBQOSA-N	409.531	-0.647	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)n[nH]3)C2)C1	1837396539	FSRAELREMJYVGA-KUHUBIRLSA-N	408.455	-0.242	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)c4cnncc4C(=O)O)CCO3)C2)CC1	1837945190	FJHZYEKSXJJJEE-IBGZPJMESA-N	415.406	-0.451	30	20	HBED	
CC[C@@H](NC(C)=O)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838732840	BNZYMHJBOQSHOW-OXQOHEQNSA-N	417.466	-0.129	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)[C@H]4CCNC(=O)C4)CCO3)C2)CCC1	1840233396	RRCKVVRYOKPNAI-MGPUTAFESA-N	404.467	-0.337	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)N2C[C@H](C(=O)NC)Oc3ccccc32)C1=O	440263375	FATFWOSDCUQBGQ-GDBMZVCRSA-N	400.435	-0.228	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)[C@H](C#N)Cc1ccc(C#N)cc1)C2	473210867	XCFGNHDAYDASDU-INIZCTEOSA-N	407.434	-0.271	30	20	HBED	
Cn1ncc(C(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)c1C#N	474871189	WHNSZWGXXYLFDT-UHFFFAOYSA-N	403.468	-0.431	30	20	HBED	
C=CCNc1nnc(S(=O)(=O)CC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)s1	479019096	DHZRMHBMPNVHDB-SNVBAGLBSA-N	408.527	-0.055	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](N3C(=O)[C@@H]4CS(=O)(=O)CCN4C3=O)C2=O)cc1	484470459	GCGFMDDDKPRTQM-CABCVRRESA-N	402.432	-0.280	30	20	HBED	
CCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)s2)c(=O)n1CC(N)=O	532419280	NKPPUADVKDNUMH-UHFFFAOYSA-N	420.516	-0.115	30	20	HBED	
N#Cc1ccncc1N1CCN(C(=O)[C@@H]2CC(=O)N(CCN3CCOCC3)C2)CC1	553357783	SWLKSGNPWXNCPI-GOSISDBHSA-N	412.494	-0.217	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCC3(N4CCOCC4)CC3)CC2)c1C#N	589234921	QZIZWEBFSXQZRZ-UHFFFAOYSA-N	415.498	-0.770	30	20	HBED	
C[C@@H](C(=O)N(C)CCCc1[nH]nc(N)c1C#N)N1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	611405996	XCQURLVIMUQEEZ-XNHWVXRISA-N	400.439	-0.195	30	20	HBED	
CC(=NNC(=S)NCC(N)=O)c1cccc(N(S(C)(=O)=O)S(C)(=O)=O)c1	731930047	PXXYNHGHGIVAJV-UHFFFAOYSA-N	421.526	-0.914	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)C1=CN2CCS(=O)(=O)N=C2C=C1	757148908	CGXBCHMSASQZOJ-CYBMUJFWSA-N	413.463	-0.117	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)Cc2ccc(S(=O)(=O)N(C)C)cc2)CC1	793435330	IYDCPOXNIRDFRE-UHFFFAOYSA-N	420.535	-0.237	30	20	HBED	
COCCn1c(=C(C#N)C(=O)NCC(C)C)sc(=Cc2c(C)cnn2C)c1=O	795187665	RGNWQVKGCGLRME-UHFFFAOYSA-N	403.508	-0.127	30	20	HBED	
C=C[C@@H](O)C(=O)OCC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1	814549694	GTPLAFWNDOQGMT-CYBMUJFWSA-N	404.391	-0.112	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)CCCN3C(=O)CCC3=O)CC2)o1	915556387	LDEXUSYEQBQAHH-UHFFFAOYSA-N	417.422	-0.024	30	20	HBED	
CC(C)OCCCNC(=O)[C@H](C#N)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	916873243	ULZXRBLCYZSVDQ-GFCCVEGCSA-N	404.427	-0.926	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@H]1CCN(S(C)(=O)=O)C1	1144660749	KFRVWLOJJJMCNJ-YPMHNXCESA-N	400.482	-0.625	30	20	HBED	
COC(=O)c1ccc(N2CCN(S(=O)(=O)N=S(C)(C)=O)CC2)c(C#N)n1	1163294477	MYQXQXUTHNJXRC-UHFFFAOYSA-N	401.470	-0.166	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H]2CCCS(=O)(=O)C2)CCO1	1316538793	MAAYHTXPXUEHBZ-MJBXVCDLSA-N	408.484	-0.217	30	20	HBED	
CO[C@H](C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1	1554602501	NWNWLZUVKOSFQO-RDBSUJKOSA-N	414.488	-0.625	30	20	HBED	
Cc1cc(C)n(Cc2nnc(N3CCO[C@@H](C#N)C3)n2CCS(=O)(=O)N(C)C)n1	1612503082	PLELUVJAOFSANP-HNNXBMFYSA-N	422.515	-0.240	30	20	HBED	
N#Cc1cn(CCC(=O)N2CCCN(CC(=O)N3CCCC3)CC2)c(=O)nc1O	1627180989	ONTWRLCYNHQKHI-UHFFFAOYSA-N	402.455	-0.633	30	20	HBED	
N#C[C@]1(F)CCN(c2nnc([C@H]3CCC(=O)N3)n2CCN2CCCS2(=O)=O)C1	1771529968	YAVPLUHMRRSUID-MLGOLLRUSA-N	411.463	-0.293	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N1CCO[C@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779017493	QEMDDQFDYFIOEP-SKXPXTMJSA-N	408.503	-0.265	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21	1787407189	CCPYVBMWBHKJQB-VZTHYTPZSA-N	422.530	-0.115	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(C#N)c[nH]3)C[C@@H]21	1788775419	IFSCUBIORVRQIU-LAQRGFTBSA-N	417.466	-0.369	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc(OCCCO)cc1)C2	1800777891	MNVLRUUFYRREPC-CWPLJXCYSA-N	416.430	-0.261	30	20	HBED	
Cc1cc(O)c([N+](=O)[O-])cc1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800779409	ADZOCOJLSCDRIO-KSPBDQMDSA-N	417.374	-0.100	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@@H](CNC(=O)CN2CC(=O)NC2=O)[C@H]1c1cccnc1	1804190033	CEKHMZVJCPTMJS-DETPVDSQSA-N	405.480	-0.043	30	20	HBED	
CCNC(=S)NCC(=O)Nc1nc2c(s1)C[C@H](NC(=O)C#CC(=O)O)CC2	1824509022	KXNBEABCBHMBBP-SECBINFHSA-N	409.493	-0.373	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)NC(=O)NCC)C2)C1	1831397390	XCMGKHPOEQIWJW-RZQQEMMASA-N	424.498	-0.811	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@H]1C1CCN(C(=O)CN2C(=O)CNC2=O)CC1	1831665419	YBINZQNPVHKVBX-AWEZNQCLSA-N	404.423	-0.754	30	20	HBED	
Cn1cnc(C(=O)N2CCO[C@]3(COCCN(C(=O)C(C)(C)NCCC#N)C3)C2)n1	1833879722	LKUHUMSDUAERDP-LJQANCHMSA-N	419.486	-0.833	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3nc(C)no3)CCO2)C1	1836071310	IBVCBYLJPXAFKP-MGPUTAFESA-N	422.482	-0.050	30	20	HBED	
C[C@H](CN)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1	1837489468	IGNVYPWDHLKUOF-DYESRHJHSA-N	407.511	-0.264	30	20	HBED	
CC(=O)NCC(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1	1837493542	JOEKMFFWZJORNF-OAQYLSRUSA-N	421.494	-0.723	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)n[nH]3)C2)C1	1839174826	YWODJEOUFYLVBA-IBGZPJMESA-N	422.438	-0.305	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cncn3)C2)C1	1839224800	PHPGJEISNWHJFG-CRAIPNDOSA-N	408.459	-0.465	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](C)n3ccnn3)CCO2)C1	1839708295	HSIYFODUUXQDBL-GQIGUUNPSA-N	421.498	-0.131	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1Cc3ccccc3N1)CCO2	1839737057	XEFBUTKHBWHTTB-LAUBAEHRSA-N	413.430	-0.432	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](O)NC(=O)OCC)C2)C1	1839842582	ZXLFRAQKFQFDFU-QMTMVMCOSA-N	413.471	-0.281	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](COC)NC(C)=O)C2)C1	1840293602	LELPWKSKICVIQX-RXVVDRJESA-N	423.510	-0.213	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCn3cncn3)CCO2)C1	1840357103	OBBCFGCWEYXYEY-APWZRJJASA-N	407.471	-0.284	30	20	HBED	
COC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(=O)Nc1nn(C(C)C)cc1C#N	441190325	RLVSYRPXBROJQK-ZDUSSCGKSA-N	406.443	0.094	30	20	HBED	
C=CCNC(=O)c1ccc(NC(=O)C(=O)NC[C@@](C)(O)CN2CCOCC2)cc1	442018829	BGJAPYSZMQALNZ-HXUWFJFHSA-N	404.467	-0.260	30	20	HBED	
COC(=O)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)[C@H](C)O	443669988	BYXMQKSULLGKRT-BLLLJJGKSA-N	409.464	-0.002	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)Nc3ccc(CC(N)=O)cc3)CC2)c1C#N	472890965	YVAPJTBEKBWVHI-UHFFFAOYSA-N	409.450	-0.085	30	20	HBED	
Cn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccccc2F)c1=O	489123414	VOMWOKIPONPFQA-UHFFFAOYSA-N	416.478	-0.463	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)N[C@H](C)COC)sc(=Cc2ccnn2CC)c1=O	512761506	COEQUHXOBLBQHJ-CYBMUJFWSA-N	401.492	-0.034	30	20	HBED	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](CNS(N)(=O)=O)C2)cc1	523529325	NVIYYPUFQIVRFG-ZDUSSCGKSA-N	416.525	-0.204	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@H]2CCCC[C@@H]2NS(C)(=O)=O)C1=O	553088265	UJWBCBJOZRAMKD-RYUDHWBXSA-N	400.457	-0.813	30	20	HBED	
CNC(=O)N[C@@H]1CCN(C(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	583314161	IBKAZABFXDCAKU-HZPDHXFCSA-N	412.450	-0.695	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(C#N)c3)CC2)CC1	609845628	DFXJSKVJOSJZEU-UHFFFAOYSA-N	406.512	-0.393	30	20	HBED	
C#CCOc1cccc(NC(=O)C(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)c1	731124298	OHYJLVUEAGXZEO-UHFFFAOYSA-N	412.446	-0.070	30	20	HBED	
COCc1nc2n(n1)C[C@@H](NC(=O)CC/N=C1/NS(=O)(=O)c3ccccc31)CC2	758328515	RSLDBOPOJCHMCP-LBPRGKRZSA-N	418.479	-0.016	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)OCC(=O)N[C@](C)(C#N)C1CC1	762942211	LXPMGXRGUIKLQL-ADLMAVQZSA-N	422.463	-0.196	30	20	HBED	
C[C@@H](CC(=O)NS(=O)(=O)c1ccnn1C)/N=C1/NS(=O)(=O)c2ccccc21	765664030	YCZNGXMBPOLNNN-JTQLQIEISA-N	411.465	-0.258	30	20	HBED	
Cn1c(=O)c2nc(CN3CCN(C(=O)OC(C)(C)C)C[C@H]3C#N)[nH]c2n(C)c1=O	796493636	SBKWOXUUWNHSNV-LLVKDONJSA-N	403.443	-0.095	30	20	HBED	
C=CCN(CC=C)C(=O)[C@@H](C)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	920409218	WCLRFSQFBGEOBX-CVEARBPZSA-N	419.569	-0.290	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1[C@H]2CC[C@@H]1C[C@H]2NC(=O)CN1CCN(C)C(=O)C1	1003661541	HLDVUIOOIRZDBK-SUFIHLRJSA-N	404.511	-0.010	30	20	HBED	
CNC(=O)CNC(=S)NN=Cc1c(N2CCOCC2)nc2ccccn2c1=O	1321693746	IHAXCBBNWMFLJP-UHFFFAOYSA-N	403.468	-0.925	30	20	HBED	
C[C@@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)CC3(CC#N)CC3)CC2)C[C@@H](C)O1	1661307519	JQKRYJAYWDDNQW-HUUCEWRRSA-N	420.557	-0.018	30	20	HBED	
CC(=O)NCC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C(C)(C)NCCC#N)C2	1781762303	QPFYEPLKXXIEDT-OXQOHEQNSA-N	407.515	-0.082	30	20	HBED	
N#CC1(C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)[C@@H](O)N2CCOCC2)C3)CCC1	1783126774	DWJFVZIEYBASRT-CBGDNZLLSA-N	420.510	-0.155	30	20	HBED	
C#CCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cn3cc(C)c(O)nc3=O)[C@H]2C1	1792132281	BYEZVMMKKRTMKU-JYJNAYRXSA-N	402.451	-0.350	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc3n(n1)CCNC3=O)C2	1793355638	KEBUBKUQTMMXFH-ZJOBFFGXSA-N	417.466	-0.579	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797743176	UJECODFRBRECGZ-KBYGAHRFSA-N	424.498	-0.337	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)C#CC(=O)O)CC2	1819473427	UNGQCPOLKRQINJ-RTHLEPHNSA-N	410.408	-0.792	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3ncoc3C)C2)C1	1829768718	GEJMIHMWVSRZEF-BBIZLLLXSA-N	418.450	-0.089	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)/C=C/OCC)C2)C1	1829773175	CQLFLZWKUHBKNE-XVAVGTIYSA-N	407.467	-0.149	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCC(=O)NC3)C2)C1	1831404797	XSXPJUJSWNAOCL-LAUBAEHRSA-N	423.510	-0.048	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCOCC3)C2)C1	1831424258	GFEFQICGFIZNDO-PXNSSMCTSA-N	411.499	-0.634	30	20	HBED	
CCOc1cnc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cn1	1833436978	UUNUQOSYTLHCEJ-IBGZPJMESA-N	418.406	-0.967	30	20	HBED	
Cn1cc(C(=O)N2CCO[C@]3(COCCN(C(=O)/C=N/N4CCCCC4)C3)C2)cn1	1834174180	CERGLJRGOJICLH-CNSRZQHFSA-N	418.498	-0.038	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1835711957	VPXFWOKFQPUNAH-CQSZACIVSA-N	421.498	-0.646	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@@H]2CNC(=O)C2)CCO3)c1	1839872184	JKAWNUISHUDKOC-LIRRHRJNSA-N	401.423	-0.908	30	20	HBED	
COC(=O)CCCCCC(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044076	JXVNDIAOGDJMLF-FQEVSTJZSA-N	424.450	-0.346	30	20	HBED	
C#CCCC(=O)N1CC2(CCCN2C(=O)[C@H]2CSCN2C(=O)[C@@H]2CCC(=O)N2)C1	1845874534	MLBIBUZFUVZHTG-LSDHHAIUSA-N	418.519	-0.217	30	20	HBED	
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCO[C@H](C#N)C3)CC2)cc1	409544251	KWTDLWCMVDEDKA-OAHLLOKOSA-N	414.509	-0.230	30	20	HBED	
CS(=O)(=O)NCCCNC(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2F)n1	543012736	VPCCNTFITTVSNY-UHFFFAOYSA-N	408.415	-0.123	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)C(=O)NCCCN3CCOCC3)C2=O)cc1	555615783	QJTFNMALBAMSKV-SFHVURJKSA-N	413.478	-0.386	30	20	HBED	
CCn1cnc2c(c1=O)CCN(C(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C2	581856452	UOHDDPNKZLHJQK-UHFFFAOYSA-N	401.448	-0.002	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc3c(c2)CCC(=O)N3C)CC1	583907770	PHPPQUFEJGTHSW-UHFFFAOYSA-N	413.478	-0.020	30	20	HBED	
Cn1cnc(S(=O)(=O)NCC(=O)Nc2ccccc2-n2ncc(C#N)c2N)c1	590545353	SBTPEGGAFAUBFP-UHFFFAOYSA-N	400.424	-0.023	30	20	HBED	
COCCNS(=O)(=O)c1cccc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)c1	609797659	KDZWLYHCTAVJFY-UHFFFAOYSA-N	407.452	-0.508	30	20	HBED	
CCN(CC)CC(=O)N1CCN(C(=O)NCCN/C(O)=C2\N=CC=CC2=O)CC1	732468321	LTWSHMIRSMTWKW-ISLYRVAYSA-N	406.487	-0.292	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCC(=O)N1CCCC[C@H]1C(N)=O	767638696	VMUAYYPGRXFGRF-WFASDCNBSA-N	422.463	-0.365	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)Nc1ccc(CC(=O)NCC(=O)OC)cc1)[C@@H]1CCCO1	773792356	IDMKZPIODSMQIS-CVEARBPZSA-N	401.419	-0.246	30	20	HBED	
C#CCN(CC#C)C(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCN(C)CC2)c1	784866342	UADRVKFFVPKRMX-UHFFFAOYSA-N	402.476	-0.344	30	20	HBED	
C=CC[C@H](NC(=O)C(=O)NCCN1CCN(S(C)(=O)=O)CC1)c1ccncc1	793744235	OXDLNYLVXCEOTI-INIZCTEOSA-N	409.512	-0.492	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2nc(C)n(C)c2Br)CC1	804986518	MMTKOWXJKQVQLD-UHFFFAOYSA-N	418.317	-0.453	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCC(=O)N2CCCC2)cc1	913241206	VMNKJNCKTBNBDQ-UHFFFAOYSA-N	408.436	-0.882	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)cc2)c(=O)n1CCOC	916198931	XXLOPXJDSTWLGA-UHFFFAOYSA-N	417.487	-0.170	30	20	HBED	
CO[C@H](C)c1noc(CN2CCCN(S(=O)(=O)N3CCO[C@@H](C#N)C3)CC2)n1	1321196718	WBMQHPWRKZIEIC-KGLIPLIRSA-N	414.488	-0.246	30	20	HBED	
CCN(C(=O)Cn1cc(CN2CCOCC2)cc(C#N)c1=O)[C@H]1CCS(=O)(=O)C1	1324628861	ANURMFKWONCEEJ-KRWDZBQOSA-N	422.507	-0.412	30	20	HBED	
C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)CCO2	1783055534	RNNZAUWZIBKYLH-ORAYPTAESA-N	408.455	-0.782	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N1CC[C@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1783931838	YPQZUNPZSCTYKD-OALUTQOASA-N	404.423	-0.054	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCN(C)CC3)C[C@@H]21	1784483780	MCZUGCNWDDAXMH-VJANTYMQSA-N	406.527	-0.748	30	20	HBED	
N#Cc1ccc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)Cn2ccncc2=O)C3)cc1	1792559219	QSXBNIVQYVJKCS-OPMZPASUSA-N	421.457	-0.053	30	20	HBED	
CS(=O)(=O)Cc1ncccc1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CC#N)C2	1794405194	GHVDYBQCPFQHEK-FVCICTRLSA-N	406.464	-0.257	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1810565308	QFBCWTAOZPDTRE-GJYPPUQNSA-N	416.434	-0.674	30	20	HBED	
CN[C@H](CC(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1)C(=O)O	1812878274	FUISKEVWBMTZGM-LBTNJELSSA-N	402.407	-0.762	30	20	HBED	
N#CC1(C(=O)N[C@H]2CCc3nc(NC(=O)CN(CCO)CCO)sc3C2)CC1	1825323424	JSTBZCYEQZBICR-LBPRGKRZSA-N	407.496	-0.355	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=C\C(=O)NC3CC3)C2)C1	1831425894	HNWIZPXUZUZKBL-CXJFKTAMSA-N	421.494	-0.131	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)n3cncn3)C2)C1	1831437294	BESHJRRVRPQTGR-FCEWJHQRSA-N	407.471	-0.113	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ncnn3C)C2)C1	1837394961	MLXUZIQUMFWWIZ-IFXJQAMLSA-N	407.471	-0.542	30	20	HBED	
CC(C)CNC(=O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1838736175	OGMDKUVZYZICKL-HXUWFJFHSA-N	417.466	-0.271	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cncn3)C2)C1	1839224804	PHPGJEISNWHJFG-QAPCUYQASA-N	408.459	-0.465	30	20	HBED	
COC(=O)C1(C(=O)N2CCO[C@]3(COCCN(C(=O)c4cc(C#N)c[nH]4)C3)C2)CC1	1839897256	IBWBHFQDKPUJMZ-IBGZPJMESA-N	416.434	-0.090	30	20	HBED	
CCc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cn1	1840041565	UWRKRSSWKCAEMR-FQEVSTJZSA-N	401.419	-0.198	30	20	HBED	
COCCNC(=O)[C@@H]1CC[C@@H](C)N(C(=O)C(=O)Nc2cc(C)n(CCC#N)n2)C1	437737204	NUMCNQOEGSVPBG-UKRRQHHQSA-N	404.471	0.433	30	20	HBED	
N#Cc1cccc(CN2C(=O)CC[C@H]2C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)c1	476000479	SHDUVPBFJYUWOZ-KRWDZBQOSA-N	422.449	-0.593	30	20	HBED	
C=CCNc1nnc(S(=O)(=O)CC(=O)NCCCN(C)S(C)(=O)=O)s1	479021229	CLLXGKQJDBHSCR-UHFFFAOYSA-N	411.531	-0.693	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2cccc(OC)n2)c(=O)n1C1CC1	479365899	OOKCWCJSGZLNLA-UHFFFAOYSA-N	400.460	-0.086	30	20	HBED	
C=CCN(CCOC)C(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	484619319	RFJPOFMYAXMXMH-UHFFFAOYSA-N	424.479	-0.593	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(CC(=O)N3CCCCC3)CC2)C1=O	499107796	AAMMSMDILWLEJH-UHFFFAOYSA-N	405.455	-0.880	30	20	HBED	
CN(C)C(=O)CN1CCN(C(=O)CN2C[C@H](C#N)[C@]3(C2)C(=O)Nc2ccccc23)CC1	513676630	IENBKQZUPXVNCO-AOMKIAJQSA-N	424.505	-0.436	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(S(C)(=O)=O)[C@@H](C)C3)CC2)o1	538475624	DLHHIOGYYNGSAW-ZDUSSCGKSA-N	410.500	-0.531	30	20	HBED	
C[C@H](CNC(=O)C(=O)N1CCN(c2ncccc2C#N)CC1)CN1CCOCC1	552537609	JUARWXINHSPITQ-MRXNPFEDSA-N	400.483	-0.314	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)CNS(=O)(=O)c1cccnc1	570208990	GLTGNIOWTAKMHW-ZDUSSCGKSA-N	401.452	-0.241	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cc(S(=O)(=O)NCC)ccc2F)CC1	728531340	HNCQYTUOUPKOEI-UHFFFAOYSA-N	410.471	-0.369	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NCCCOC2CCCCC2)CC1	761038945	ZZABPJYEYRACSU-UHFFFAOYSA-N	400.545	-0.073	30	20	HBED	
C#CCN(C(=O)C(=O)Nc1cccc(-c2nnnn2CC)c1)[C@@H]1CCS(=O)(=O)C1	783473578	CWJIWIDBMNEHDD-OAHLLOKOSA-N	416.463	-0.053	30	20	HBED	
CCOC(=O)CON=C(C(=O)NCc1cccc(S(N)(=O)=O)c1)c1cc[nH]n1	789952449	CKODWHSHNUUIOL-UHFFFAOYSA-N	409.424	-0.343	30	20	HBED	
CC(C)(C)OC(=O)N1CC(O)(CNC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1	819623810	IGOGOZQECYVXLC-UHFFFAOYSA-N	424.479	-0.177	30	20	HBED	
CN1CCN(c2nnc(-c3cccc(C#N)c3)n2CCS(=O)(=O)N(C)C)CC1=O	1298891317	SCOUCZJNHYZCAE-UHFFFAOYSA-N	417.495	-0.013	30	20	HBED	
CC(=O)N[C@@H]1CCCN(C(=O)Cn2cc(CN3CCOCC3)cc(C#N)c2=O)C1	1643944460	QPLSKLVBILGPGE-GOSISDBHSA-N	401.467	-0.321	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CCCC(=O)N(C)C	1706890434	NXLPBWKNRRXFLA-OLZOCXBDSA-N	413.504	-0.515	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)CN3C(=O)C=CC3=O)CCO2)C1	1778976326	OOPSHHKOKPFKMT-VLIAUNLRSA-N	405.451	-0.686	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@H](C)S)C1	1782183723	CFYCSBQHPCYMSG-KDQZPGIASA-N	401.529	-0.030	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(CCN(C(=O)Cn4cccc([N+](=O)[O-])c4=O)C3)C2)CC1	1782783070	AGSYFWVIMGEFLD-LJQANCHMSA-N	415.406	-0.110	30	20	HBED	
C=C(C(=O)N1CC[C@]2(CN(C(=O)C[C@@H]3NC(=O)NC3=O)CCO2)C1)C(F)(F)F	1783202284	GJMIDKBGDWDRRZ-BONVTDFDSA-N	404.345	-0.467	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)CS(C)(=O)=O)C[C@@H]21	1784477946	QTQMIYHPPSFYBA-QEOTZNIISA-N	414.524	-0.315	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CN4C(=O)CNC4=O)C[C@@H]32)CCC1	1792138853	LCWFDECMVDBJLM-IHRRRGAJSA-N	403.439	-0.788	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1CC1)C2)c1cc2n(n1)CCCNC2=O	1797321806	PXECVYIRMOCBSN-CCWDJLKJSA-N	411.462	-0.367	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(O)nc(O)n1)C2	1797742217	KTMYKIGPCIHECR-YILNHIKYSA-N	418.454	-0.437	30	20	HBED	
C[C@H](S)C(=O)NC[C@@H]1CCN(C(=O)CN(CCO)CCO)[C@@H]1c1cccnc1	1813042037	WCWNKTNECRMQAB-QILLFSRXSA-N	410.540	-0.308	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CS(=O)(=O)CC)CCO2	1831331463	DJVUVXLNQIXRSM-KRWDZBQOSA-N	420.553	-0.203	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3csc(N)n3)C2)C1	1831392860	HKDVNXPDGVEXAL-FZKQIMNGSA-N	408.480	-0.166	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCc3cnccn3)C2)C1	1831402757	QPKXKQQHPYBJRT-UWJYYQICSA-N	416.478	-0.096	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)COC(=O)C(F)(F)F)CCO2)C1	1837319960	OVUZMEUXFPGUKZ-IINYFYTJSA-N	414.402	-0.133	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3nccnc3C(N)=O)CCO2)C1	1838330318	BROLNYHJLOEYDJ-VLIAUNLRSA-N	417.466	-0.142	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc([N+](=O)[O-])[nH]1)CCO2	1838828291	MNEXCCOETKHVHM-KRWDZBQOSA-N	406.351	-0.919	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccn4nccc4c3)C2)C1	1840042329	NVRMCBHRRLITLP-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1=COCCC1)CCO2	1840214059	JUPZJQBTLLMPCR-QEVIJRNUSA-N	419.478	-0.005	30	20	HBED	
CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)[C@@]1(CO)CCOC1	461382199	SWMBZVGAWMWLKW-LJQANCHMSA-N	422.507	-0.526	30	20	HBED	
COc1cccc(C=c2sc(=C(C#N)C(=O)NC[C@@H]3CCCO3)n(C)c2=O)n1	479369919	DYWXWGULQNLQNQ-ZDUSSCGKSA-N	400.460	-0.351	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	538545861	CJNRVTBQNLASQF-UHFFFAOYSA-N	410.452	-0.936	30	20	HBED	
CC(CNS(=O)(=O)N(C)C[C@H](C)C#N)CNS(=O)(=O)N(C)C[C@H](C)C#N	549560259	OLNATLWEJYGYNH-CHWSQXEVSA-N	408.550	-0.526	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccc(F)cc2F)c(=O)n1CC(N)=O	608912697	ZUCXBPATODHFOY-UHFFFAOYSA-N	406.414	-0.299	30	20	HBED	
CC(=NNC(=S)NCC(N)=O)c1ccc(S(=O)(=O)NCCC(=O)O)cc1	731928929	XPMAYPLNAHHFOQ-UHFFFAOYSA-N	401.470	-0.887	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@H]2CCCCN2S(=O)(=O)CCC)CC1	733148624	FJDYKFRJTUEJSF-QGZVFWFLSA-N	412.556	-0.136	30	20	HBED	
C#CCCCNC(=O)C(=O)N[C@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1	806270252	QVYKIDFSPGOGRG-INIZCTEOSA-N	400.483	-0.072	30	20	HBED	
C=Cn1cc(C=c2sc(=C(C#N)C(=O)[C@@H]3CCCOC3)n(CC(N)=O)c2=O)cn1	1322454495	CUXISVJTDDKPNJ-CYBMUJFWSA-N	413.459	-0.809	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)NCCS(=O)(=O)N3CCCC3)CC2)c1C#N	1684367349	KOAHEYMGHSTPRY-UHFFFAOYSA-N	409.516	-0.143	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@]2(CCN(C(=O)[C@H](O)N3CCOCC3)C2)C1	1779091032	CDPBFEDKNNMLEZ-DOXZCSRISA-N	420.466	-0.821	30	20	HBED	
C=CCOCCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3C(=O)CNC3=O)C[C@@H]21	1784489206	GFFLXQBAPNGSHM-JYJNAYRXSA-N	422.482	-0.499	30	20	HBED	
CC(=O)N(C)[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797741973	ADOMUJDEMTYSBE-CMPLPMRDSA-N	407.515	-0.086	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@@H](CNC(=O)CNC(=N)N)[C@H]1c1cccnc1	1807052304	ORGQJNKUOLBXOU-DOTOQJQBSA-N	414.514	-0.148	30	20	HBED	
CN1N=C(C(=O)N2CC[C@H](CNC(=O)C#CC(=O)O)[C@H]2c2cccnc2)CCC1=O	1812875264	SZKSJKAVWDYSJT-AUUYWEPGSA-N	411.418	-0.216	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CS(C)(=O)=O)C2)C1	1831406422	NTTKIPHOCRWLEO-GOSISDBHSA-N	418.512	-0.530	30	20	HBED	
C#CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)CN3CCOCC3)CC2)CC1	1833464613	KFPQXBTZQVHVDT-GOSISDBHSA-N	420.554	-0.072	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCC(N2CCC(NC(=O)Cn3cnnn3)CC2)CC1	1834876243	UDWDPOKQLCOCDW-QGZVFWFLSA-N	419.530	-0.182	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(OC)n(C)n3)CCO2)C1	1838832024	PIUXZBYEXWOJID-YWZLYKJASA-N	420.466	-0.463	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)n3cnnn3)C2)C1	1839228883	RLWXWFJUSVCFOB-HDMKZQKVSA-N	423.474	-0.509	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C(O)O)C3)C2)c(Cl)c1	1839423049	WLGDZXBWYJTXHA-SFHVURJKSA-N	409.826	-0.408	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CCCS1(=O)=O)CCO2	1839785415	QOACPDCSDQFNAH-WOSRLPQWSA-N	406.526	-0.662	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3Cc4ccccc4N3)C2)C1	1840044268	BCICGWOMYBXPLL-UWJYYQICSA-N	413.430	-0.432	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CCOC1)CCO2	1840536103	KHNXQMCYEZOVHF-DWFIAKGDSA-N	408.499	-0.049	30	20	HBED	
CN1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC4(O)CCCCC4)C3)C2)C1	1840570747	CPBFFHMNGDMJRL-QFIPXVFZSA-N	419.522	-0.297	30	20	HBED	
N#Cc1cccc(CN2C(=O)CC[C@@H]2C(=O)N2CCN(C(=O)C(=O)NC3CC3)CC2)c1	473481816	RVSFZZUBLCLSGA-GOSISDBHSA-N	423.473	-0.001	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCCN1CCC[C@H]1C(N)=O	481756940	OHCQLHUNNMSNMD-CJNGLKHVSA-N	407.496	-0.319	30	20	HBED	
N#CC(C(=O)N1CCCC1)=c1sc(=Cc2cccc(F)c2F)c(=O)n1CC(N)=O	520757271	GNCYVWOYKAEQON-UHFFFAOYSA-N	418.425	-0.201	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ncccn3)CC2)cn1	522615268	MWAALSNBIPAKEP-UHFFFAOYSA-N	401.452	-0.240	30	20	HBED	
COCCN1CCC[C@H]1CNC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1	553275488	JBKFFZTYSSOMGM-INIZCTEOSA-N	417.514	-0.524	30	20	HBED	
CC(C)N1CC[C@H](NC(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1=O	562154424	SWBUCGKUEPICIL-SJORKVTESA-N	411.462	-0.099	30	20	HBED	
COCCn1cc(CNC(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)cn1	584372879	NWTCLBFUYCIJQD-SFHVURJKSA-N	424.461	-0.065	30	20	HBED	
Cc1cc(C)c(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)NCC(=O)NCC#N)c(C)c1	588078849	RZXCYHDPHLXRTE-GJZGRUSLSA-N	408.480	-0.508	30	20	HBED	
Cn1c(N2CCN(Cc3nnnn3-c3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O	611100855	HNEFLGXXGVCXMY-UHFFFAOYSA-N	407.438	-0.746	30	20	HBED	
CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1	615966103	ZAOCQLHZAQVMGS-INIZCTEOSA-N	401.471	-0.624	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@H]2CCN(c3cccc([N+](=O)[O-])c3)C2=O)CC1	761039410	WSMJOODHPPMCQF-INIZCTEOSA-N	407.452	-0.215	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCCC[C@@H]2COC(=O)N[C@H]2CCOC2)C1=O	804638127	FDULZEDYPPNEHO-UONOGXRCSA-N	422.438	-0.141	30	20	HBED	
CC1C/C(=C\c2cn(C)c(=O)n(C)c2=O)C(=O)/C(=C/c2cn(C)c(=O)n(C)c2=O)C1	884003398	QEPIKKICLACHNS-UQNWOCKMSA-N	412.446	-0.053	30	20	HBED	
CC(=O)N1CCN(CCn2c([C@@H]3CCC(=O)N3)nnc2N(C)C[C@H](C)C#N)CC1	1760622443	JFMFVVWIYDGRAT-ZBFHGGJFSA-N	402.503	-0.011	30	20	HBED	
N=C1NCCN1CC(=O)N1CCO[C@]2(CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1779105911	WIBGPIOWDDIAPS-WTRRFELYSA-N	422.486	-0.815	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(CN(C(=O)CN3CCN(C)CC3)CCO2)C1	1781269352	MFGKWTNCWGJWGX-OAQYLSRUSA-N	422.526	-0.427	30	20	HBED	
C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1ncn3nc(N4CCOCC4)ccc13)CCO2	1783048876	NLVXVOZERGQDEB-NRFANRHFSA-N	424.461	-0.357	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](CC)NC(N)=O)[C@H]2C1	1787407220	DGPPWPZWQAMLLE-UVPYHEFZSA-N	410.515	-0.014	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cnn4c3OCCC4)[C@H]2C1	1790372506	JCCYNAVJDKLWBC-QEJZJMRPSA-N	402.407	-0.653	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C(=O)O)ncn1	1794365855	VRTOHPLXZYXTOD-JFILPPLUSA-N	404.423	-0.031	30	20	HBED	
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N)n1cncn1	1795602214	BDIPNDXJQDQTSU-JONQDZQNSA-N	403.487	-0.289	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@@H](NC)C(=O)O	1795645534	MAHQISCGAITINE-UMPJEAMMSA-N	411.455	-0.852	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COc1cccnn1)C2	1799305408	GYGDSQPOSKIMQT-CCWDJLKJSA-N	418.450	-0.046	30	20	HBED	
Cc1ccn2c(=O)c(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)C#CC(=O)O)cnc2c1	1800778436	WSFCROJNJUTCDF-HBCWATKFSA-N	424.413	-0.706	30	20	HBED	
C[C@H](S)C(=O)N1CCC2(CCCN(C(=O)c3cc(=O)n4[nH]nnc4n3)C2)CC1	1810493662	UEYDGVRZQSYMTF-NSHDSACASA-N	405.484	-0.024	30	20	HBED	
O=C(O)C#CC(=O)N1CCC([C@H]2CCCCN2C(=O)C[C@@H]2NC(=O)NC2=O)CC1	1825077663	PRFJCYVHEBFFBZ-UONOGXRCSA-N	404.423	-0.708	30	20	HBED	
C=CCC(CC=C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CC[C@H](N)C(N)=O)C2)C1	1830638825	ASACWWPMIQJTKT-LAUBAEHRSA-N	422.526	-0.196	30	20	HBED	
CCC(=O)N[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1831189325	YTLCXODLJXMYQJ-XOBRGWDASA-N	417.466	-0.129	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCNC(=O)C3)C2)C1	1831414518	XPLDSOOFQZPPQC-UTKZUKDTSA-N	423.510	-0.048	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)CCN4CCOCC4)C3)C2)CC1	1835342703	LSBZYTGNQXJSSP-FQEVSTJZSA-N	406.483	-0.531	30	20	HBED	
CCN(CC)C[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044831	ZTBXTQIUTQONRG-OXJNMPFZSA-N	409.483	-0.491	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)COc4cccnn4)CCO3)C2)CC1	1840408943	GOAQJZYJTLMTOC-LJQANCHMSA-N	401.423	-0.384	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1CN(C)C1)CCO2	1840571794	PNGFYQODNSTYJI-FQEVSTJZSA-N	409.483	-0.486	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#C)C2)C1	1840909525	VBOSEWKUYOQHRN-IIBYNOLFSA-N	419.478	-0.007	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)[C@H](COC(C)=O)OC(C)=O)C2	1841054735	JZHYMMSBBBAXTF-WLMCBFPDSA-N	421.450	-0.457	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)Nc2cnn(CCN3CCOCC3)c2)C1=O	440261195	RFSKGAIVKFDQJZ-INIZCTEOSA-N	404.471	-0.601	30	20	HBED	
N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)N1CCN2C(=O)C(=O)NC[C@@H]2C1	443493037	VVVMTCFMPAQRBP-LLVKDONJSA-N	402.354	-0.092	30	20	HBED	
C=C(C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@H](S(=O)(=O)NCC)C1	460950139	OTLXHUWSFVOLHM-STQMWFEESA-N	420.561	-0.018	30	20	HBED	
COC(=O)CC[C@H](NC(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OC	470669387	KAEWUZGAYHAMAC-FZMZJTMJSA-N	411.436	-0.164	30	20	HBED	
CS(=O)(=O)N1CCN(S(=O)(=O)N2CC[C@@H](Oc3ccc(C#N)cn3)C2)CC1	490050509	ZYNJNCIILVXGFX-CQSZACIVSA-N	415.497	-0.772	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2cccc(OC)c2OC)CC1	572467907	JCURTTFISXMHNG-UHFFFAOYSA-N	404.467	-0.234	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)N1CCN(c2cc(N3CCOCC3)ncn2)CC1	783012015	AVOMWXDVNPIJQA-UHFFFAOYSA-N	424.527	-0.254	30	20	HBED	
CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NCC(=O)NCC#N)c1	796217035	JXIHAQLBKQPRPV-UHFFFAOYSA-N	410.271	-0.229	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CNS(=O)(=O)c2ccccc2F)CC1	810352571	SFBFOGPGGFLSBT-UHFFFAOYSA-N	410.471	-0.612	30	20	HBED	
CN(C)c1cc(C#N)cc(C(=O)OCC(=O)NC(=O)N[C@H]2CCS(=O)(=O)C2)c1	814573840	VFWBUIIUKOJXRP-ZDUSSCGKSA-N	408.436	-0.206	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2cn(C)nc2C(F)(F)F)CC1	815016074	RBCGCNCAFGYRBM-UHFFFAOYSA-N	407.418	-0.115	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)CN3CCCS3(=O)=O)CC2)o1	919363373	YEIBPZCCDUXAKK-UHFFFAOYSA-N	411.440	-0.918	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)O)CC1	1347479383	RVPLUMUNKWTJOA-MRXNPFEDSA-N	410.515	-0.066	30	20	HBED	
N#Cc1ccc(-c2nnc(N3CC[C@H](C(N)=O)C3)n2CC(=O)N2CCOCC2)cc1	1521082602	JXRVLCKDKPMGPZ-INIZCTEOSA-N	409.450	-0.013	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](COC(C)=O)OC(C)=O)C2)C1	1779069254	PFSMHJWOJSDJNI-ZTQAJYAQSA-N	424.450	-0.651	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)COc3ccc(O)nn3)C2)C1	1782672377	ORFDOPLXITVOQF-LIRRHRJNSA-N	404.423	-0.571	30	20	HBED	
C[C@H](Nc1ccccn1)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21	1788783687	ZBQIQBZXFHZRNK-VGWMRTNUSA-N	400.435	-0.050	30	20	HBED	
Cc1nn(C)c(C)c1CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1	1791077621	BCDYHCDARFALIE-XIRDDKMYSA-N	402.451	-0.353	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccc(=O)n1O)C2	1792484184	GUHVNPFFRPDINL-LEDMXFKVSA-N	416.434	-0.853	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCc1cnc[nH]1	1794005721	FERVMLTYWMDTNW-XTLOUAGDSA-N	401.467	-0.210	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C[C@H]1NC(=O)NC1=O	1794209011	AUXHHWQWIVVXRW-QSOKLUPQSA-N	404.471	-0.306	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)N1C[C@H]2C[C@@H]2C1	1797627303	REUABPFMVUSHCY-FARFUMPUSA-N	416.522	-0.225	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnc(O)nc1O)C2	1799391286	LUHCMCRTAAVQHH-FMSGJZPZSA-N	407.427	-0.108	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)CNC(N)=O)c2c1	1802165497	VJODLGXVGWIAEF-DRXBFXEBSA-N	411.422	-0.694	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2CCN(C(=O)CN3CC(=O)NC3=O)[C@H]2c2cccnc2)CC1	1806843755	ZUXVNCDCGHWKHL-YOEHRIQHSA-N	410.434	-0.057	30	20	HBED	
CCNC(=S)NCC(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812880557	PKQHLMUVHYISST-KDOFPFPSSA-N	417.491	-0.341	30	20	HBED	
CS(=O)(=O)CCC(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812882715	QCYZHOQHBMXEGF-KSSFIOAISA-N	407.448	-0.390	30	20	HBED	
N#CC1(C(=O)Nc2cc([C@@H]3CCCCN3C(=O)CN(CCO)CCO)[nH]n2)CC1	1817112936	DDDCSUZWPHKPJD-HNNXBMFYSA-N	404.471	-0.008	30	20	HBED	
NC[C@H](N)C(=O)N[C@H]1CCc2nc(NC(=O)/C=N/O[C@H]3CCCCO3)sc2C1	1819898476	KVJVBGAKVCUIKP-LSQQGAIZSA-N	410.500	-0.130	30	20	HBED	
CNc1nsnc1C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)S)C2)C1	1829758699	MZCYMDTXTUCLHO-ZUZCIYMTSA-N	401.514	-0.032	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCN3CCCC3)C2)C1	1831404254	LLKJXSKXWDWUMA-NQIIRXRSSA-N	407.511	-0.033	30	20	HBED	
O=C1CC[C@@H](C(=O)N2CCOC[C@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)N1	1837441977	KBJBBFWLWRBTRE-XAGCGQPSSA-N	421.498	-0.807	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@H]4CNC(=O)C4)C3)C2)c1	1838908167	LLPYKOBHLGOXNU-UTKZUKDTSA-N	412.446	-0.236	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc4n(n3)CCCN(C)C4)C2)C1	1839810235	MFBQZRLRWXLTLL-FQEVSTJZSA-N	401.467	-0.578	30	20	HBED	
COCCn1ccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@@H](C)S)CCO3)n1	1840160305	DKOPILDMUAVRHQ-RDTXWAMCSA-N	412.512	-0.082	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)Cn4ccncc4=O)C3)C2)CCC1	1840815596	ZYZVXHYSQQADKK-HXUWFJFHSA-N	415.450	-0.606	30	20	HBED	
O=C1NC(=O)[C@@H](CC(=O)N2CC3(CCCN3C(=O)C#CC3(O)CCCCC3)C2)N1	1844281948	KRTAHHKKEUBWNB-CQSZACIVSA-N	402.451	-0.514	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCOC[C@@H]3C#N)CC2)cc1	471239484	SWZYLHXLUJKPMN-HNNXBMFYSA-N	408.480	-0.248	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccc(-n3nnnc3C)c2)CC1	491257404	BDHUNSPXOFOKSA-UHFFFAOYSA-N	412.454	-0.644	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H]2CC(=O)N(CCOc3ccccc3)C2)C1=O	525552821	VRNREWMOIQRYRC-CQSZACIVSA-N	414.418	-0.241	30	20	HBED	
C=CC[C@H](CO)CNC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	537065403	LOAYQQCUUCNJAU-ZDUSSCGKSA-N	424.479	-0.954	30	20	HBED	
CNC(=O)[C@@H]1CN(C(=O)C(=O)Nc2ccn(-c3cccc(F)c3C#N)n2)CCO1	543825206	QUXXIUMZDDKZSF-AWEZNQCLSA-N	400.370	-0.205	30	20	HBED	
C=CCN(C(=O)C(=O)NC[C@H](C)S(N)(=O)=O)[C@@H](C)c1cccc(-n2cnnn2)c1	557905698	PIQFOPAOJROIPS-STQMWFEESA-N	421.483	-0.469	30	20	HBED	
CNS(=O)(=O)[C@H]1CCN(C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	578831830	BXYXGTQLHCHYCD-JKSUJKDBSA-N	405.480	-0.008	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@H](C)CN2CCN(c3ccccn3)CC2)C1=O	605138582	YZVIXUHBMAXQIT-OAHLLOKOSA-N	414.466	-0.315	30	20	HBED	
CCN(CC)C(=O)CN1CCN(C(=O)NCCN/C(O)=C2/N=CC=CC2=O)CC1	745814349	XUZUXSQNTBVCLN-ZCXUNETKSA-N	406.487	-0.292	30	20	HBED	
C[C@@H](CC(=O)N1CCN(C(C)(C)C(N)=O)CC1)/N=C1/NS(=O)(=O)c2ccccc21	747920642	BMJNODLMVLFWQW-ZDUSSCGKSA-N	421.523	-0.088	30	20	HBED	
NC(=O)[C@@H]1CCCCN1C(=O)COC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	749275143	UAHRPXRWHKVOPZ-ZDUSSCGKSA-N	422.463	-0.475	30	20	HBED	
COCCN(C)S(=O)(=O)[C@@H]1CCCN(C(=O)C(=O)Nc2cnn(CC#N)c2)C1	753989235	QJAWHCHMNJTSHG-CQSZACIVSA-N	412.472	-0.756	30	20	HBED	
C=C(C)CN(CC)C(=O)CS(=O)(=O)c1nnc(C[C@@H]2CCS(=O)(=O)C2)n1C	1323723748	VGADHSUFTPTKAR-ZDUSSCGKSA-N	418.541	-0.009	30	20	HBED	
CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)NCCN/C(O)=C1/N=CC=CC1=O	1338910043	OHSSKTTXUCIZCB-HYEKCJMVSA-N	406.487	-0.245	30	20	HBED	
C[C@@H](CN1CCN(c2ccccn2)CC1)NC(=O)CCn1cc(C#N)c(O)nc1=O	1444416767	KUHUZDBLKMZUGQ-HNNXBMFYSA-N	411.466	-0.067	30	20	HBED	
CC[S@](=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](C#N)C1	1729231565	KKGKITPISGZBIA-FIRCGALFSA-N	404.518	-0.614	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1CCC(=O)N(C)C	1741927842	WLXDGKGJFRGOIZ-IAQYHMDHSA-N	401.468	-0.191	30	20	HBED	
CCO[C@@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2CC(=O)N2CCOCC2)CCOC1	1746736034	SIHVDACELIBSLS-KXBFYZLASA-N	420.470	-0.482	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CC[C@]2(CN(C(=O)C#Cc3ccccc3)CCO2)C1	1778782482	LVWJPMPOSLWUHC-RXVVDRJESA-N	415.446	-0.068	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)Cn3ccncc3=O)C2)C1	1782663921	CSAZZJOXPMDPRE-KXBFYZLASA-N	405.455	-0.126	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)CS(C)(=O)=O)[C@H]2C1	1784516725	GBMHCIFLYGOBMI-WOYTXXSLSA-N	414.524	-0.315	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](N)CCC(N)=O)C[C@@H]21	1789890431	MRHCJPXSFRVGFH-VGWMRTNUSA-N	424.498	-0.932	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)OC(=O)OCC)C2	1792489939	BDMWJJPTSNCTMT-ANXROHHTSA-N	423.466	-0.004	30	20	HBED	
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1ccc(C#N)cc1)n1cnnn1	1792562027	ILLFACSLQBAMFP-KUZCPNRJSA-N	409.450	-0.062	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](S)C(C)C	1793380128	IRXUFHSGIXEOJT-UXXRCYHCSA-N	421.585	-0.142	30	20	HBED	
N#CCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1cn2c(nc1=O)SCC2	1799072691	QBOZHUSAVGLEBS-YWVIFJGQSA-N	403.464	-0.605	30	20	HBED	
N#Cc1ccccc1OCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1C[C@H](O)CN1)C2	1801991655	CEAHTWCIXBUFOZ-WFNPHZEWSA-N	414.462	-0.751	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccn(C)n3)C2)C1	1829764578	OEYINJJXEFQUOB-BBIZLLLXSA-N	417.466	-0.652	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](O)C(C)(C)C)CCO2	1830617649	QHBZTLVWRMNWRE-BGNPZWQASA-N	423.510	-0.292	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CS(=O)(=O)CC)CCO2)C1	1831332970	RABUCPUGZLFQDV-YJBOKZPZSA-N	418.512	-0.531	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@]3(CN(C(=O)CCN4C(=O)C=CC4=O)CCO3)C2)C1	1832015253	OMGZINJFKCSTCY-NRFANRHFSA-N	417.462	-0.276	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccncc3=O)C2)C1	1832460954	LCLZFBSDGXBXMT-LJQANCHMSA-N	422.507	-0.381	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnnn3C)CCO2)C1	1833232135	MYYYFJGSWGXNSA-DNVCBOLYSA-N	407.471	-0.542	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCc3nc(N)n[nH]3)CCO2)C1	1837269127	NIYWOPRPOGWFER-LIRRHRJNSA-N	422.486	-0.633	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCC(=O)N1C)CCO2	1839212617	HXQNATVHWBYCEE-FTRWYGJKSA-N	409.483	-0.345	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnnc(Cl)c3)C2)C1	1840040889	CTWBOLFASLSACO-KRWDZBQOSA-N	408.798	-0.712	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@H]4CCNC(=O)C4)C3)C2)CCC1	1840815685	DXPXCZXZERMXGQ-YWZLYKJASA-N	404.467	-0.337	30	20	HBED	
NC(=O)c1nccnc1C(=O)N1CCCC12CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1844595893	HJTOMINAFQZUFW-LOLZCCBGSA-N	416.438	-0.079	30	20	HBED	
CCN(C[C@H](C)C#N)S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCCC(N)=O	409476710	TWZPZJQSOXSQKS-GDBMZVCRSA-N	409.512	-0.095	30	20	HBED	
COCCO[C@@H]1C[C@@H](CO)CN(C(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)C1	447463064	RWHKGNZFNBMJHO-UKRRQHHQSA-N	407.471	0.321	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)NCCN2C(=O)NC3(CCCC3)C2=O)CC1	483661304	NOUVNZZHQSOTFO-UHFFFAOYSA-N	406.487	-0.520	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN[C@@H]3CCCC[C@@H]3NS(C)(=O)=O)CC2)o1	510767682	RSVPVCOZAGETBA-CABCVRRESA-N	424.527	-0.047	30	20	HBED	
N#CCCCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1	521858373	CYRCJAPTAXETPJ-UHFFFAOYSA-N	404.470	-0.292	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1-c1cnn(CC)c1	726180699	TVTNYUAGWRVTLZ-UHFFFAOYSA-N	411.491	-0.122	30	20	HBED	
NS(=O)(=O)C[C@H]1CCCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1	731857014	YJWULPFZPJIBSG-LBPRGKRZSA-N	414.509	-0.358	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN(CC(=O)N2CCCC[C@@H]2C)CC1)[C@@H]1CCCO1	809306708	UPJZESPPPQZCNQ-BZSNNMDCSA-N	404.511	-0.171	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)[C@H]1CCCO1	809308876	KRQYWPJEKLILLZ-QZTJIDSGSA-N	419.503	-0.042	30	20	HBED	
COc1ccc(CNC(=O)C(=O)N2CCC[C@@H](CNS(C)(=O)=O)C2)cc1C#N	809504784	UKXKURIOZGNGEZ-AWEZNQCLSA-N	408.480	-0.029	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)OCC(=O)N(CCC#N)c1ccccc1)c(=O)n2C	825375727	RWPPCOOEWFMPKT-UHFFFAOYSA-N	424.417	-0.076	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC4(CC3)NC(=O)N(C)C4=O)CC2)o1	1336051013	JOWDQACHBUPKSO-UHFFFAOYSA-N	415.454	-0.481	30	20	HBED	
C[C@H](C#N)CN(C)c1nnc(CN2CCCC2=O)n1C[C@]1(O)CCS(=O)(=O)C1	1741135284	SNLYXMDGFPOCRS-CXAGYDPISA-N	410.500	-0.454	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@H](C)S)C2	1779559290	CXXKHVVGQOXGOR-CTNYNGJSSA-N	401.529	-0.030	30	20	HBED	
CN(CC(=O)N1CCO[C@]2(CCN(C(=O)c3cccc(C#N)c3)C2)C1)C(=O)C(=O)O	1780600880	YRJQYOZYMSCYDV-HXUWFJFHSA-N	414.418	-0.455	30	20	HBED	
C=C(C(=O)N1CC[C@@]2(C1)CN(C(=O)[C@H](O)NC(=O)OCC)CCO2)C(F)(F)F	1783207545	MRYBXQQVTJMTOT-XHDPSFHLSA-N	409.361	-0.001	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)/C=C/C(=O)NCc1ccco1)CCO2	1783564910	OWAQFENPCKOLJF-WUUFJKRQSA-N	415.402	-0.630	30	20	HBED	
O=C(/C=N/N1CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CCC(=O)N3)C[C@@H]21	1788601783	KLDXTTLUBNPLJA-CKCGSTQVSA-N	405.499	-0.284	30	20	HBED	
C#CCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3cc(C)c(O)nc3=O)C[C@@H]21	1792176172	RYOHKNVQVLJUDS-JYJNAYRXSA-N	402.451	-0.350	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNC(=O)c1cc(C)on1)C2	1793344271	KXIKVRKEKRYCKI-AFIMGQEJSA-N	418.450	-0.659	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](S)C(C)C	1793383727	BIZKMHZGHWQZDO-WPLOAARJSA-N	403.501	-0.405	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@@H]1CCCCO1	1797815118	IZESGCBRKKVNFU-JHBWIZJKSA-N	422.482	-0.204	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnc2snnc2c1	1798507773	XOCVOGDNZNXNSQ-QHBPRCKVSA-N	401.404	-0.623	30	20	HBED	
C[C@@H](NC=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COc1ccccc1C#N)C2	1799294240	BXAJBSBVILQYKN-JNNRSPCRSA-N	400.435	-0.339	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)C[C@@H]1NC(=O)NC1=O)C2	1800105652	KPBOYHVXDIXUQZ-CRWXNKLISA-N	406.439	-0.268	30	20	HBED	
CN(C)c1cccc(OCC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)c1	1800772982	CDVVXLUFYMJNOK-USGNIVHTSA-N	415.446	-0.191	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCCCC1=O	1800892524	JZGLQUVBFCRMTK-HGKCTWBKSA-N	419.526	-0.130	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@](C)(O)CC(=O)O	1801006870	LOJKRKNFQRXKML-LZQKGTGASA-N	413.471	-0.007	30	20	HBED	
C[C@H](S)C(=O)N1CCC(N2CCC(NC(=O)C[C@H]3NC(=O)NC3=O)CC2)CC1	1833764103	BOWAWPOBSLXLLD-SMDDNHRTSA-N	411.528	-0.526	30	20	HBED	
COCCOCCOCCC(=O)N1CCOC[C@@]2(CN(C(=O)CC#N)CCO2)C1	1834768626	GXYDDGHPOIDYCA-IBGZPJMESA-N	413.471	-0.574	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(COCCN(C(=O)c3cnc[nH]3)C2)C1	1837440971	JOHFOEUBCQYRJX-QKXOWGBTSA-N	404.471	-0.049	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](C)n3ccnn3)CCO2)C1	1839708296	HSIYFODUUXQDBL-GUXCAODWSA-N	421.498	-0.131	30	20	HBED	
CCC(=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1839830673	ZJGBXVRIJUZGGC-KRIYTASASA-N	411.455	-0.049	30	20	HBED	
COc1cccc(CC(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)n1	1840040845	AUBYSJUTEDAUHU-FQEVSTJZSA-N	417.418	-0.823	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc4cncn4c3)C2)C1	1840042116	BOAMYRLQVMARGU-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnn4ccccc34)C2)C1	1840042907	VLRIOUMFJHZBMY-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCCn1cccc1)CCO2	1840462589	DLXPGXMNBLWXMP-FQEVSTJZSA-N	403.435	-0.187	30	20	HBED	
Cc1cn(CC(=O)N2CCCC23CN(C(=O)/C=N/N2CCCCC2)C3)c(=O)nc1O	1846971381	SYOZQCXEITXLTQ-UFFVCSGVSA-N	416.482	-0.068	30	20	HBED	
COC(=O)[C@@H](O)C1CCN(C(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)CC1	460685232	IRGBSLARGPVLQH-HNNXBMFYSA-N	412.406	-0.150	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N(CCCOC)[C@@H]2CCS(=O)(=O)C2)C1=O	481827917	BAJDNHJPXZWPCE-GFCCVEGCSA-N	401.441	-0.985	30	20	HBED	
CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccnn3CC)c(=O)n2C)CC1	512790097	GMQHASZQNDAYHP-UHFFFAOYSA-N	400.508	-0.670	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCC[C@@H](CNS(N)(=O)=O)C2)CC1	539240435	VHVMHQOTMHZOGU-HOTGVXAUSA-N	400.549	-0.816	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	542288088	BENKISABEBYNGJ-UHFFFAOYSA-N	412.406	-0.031	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)NCCN1CCN(C(C)=O)CC1	542298505	KVBRBCGOHDELNQ-UHFFFAOYSA-N	417.466	-0.198	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2[C@H]3CCO[C@@H]3C23CCCC3)CC1	565592008	VKRMGZWSPACASJ-NXHRZFHOSA-N	404.511	-0.103	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCC(Oc2ccnc(C(N)=O)c2)CC1)[C@@H]1CCCO1	809312863	QLLZEWZXMGIWQO-RDJZCZTQSA-N	400.435	-0.153	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)N2CCN(C(C)=O)CC2)cc1	858005229	FKKNJLXCIAWNDR-AWEZNQCLSA-N	421.475	-0.166	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCC3(CC2)OCCO3)cc1	918818104	XOLFGQNHNXBDMT-UHFFFAOYSA-N	423.447	-0.255	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2C[C@@H](C(=O)NCCOC)CC[C@H]2C)c1=O	921052332	CKMCOMRHGIXWHY-CVEARBPZSA-N	421.498	-0.636	30	20	HBED	
C[C@H](C#N)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)O	1301969643	ZSLLBAYXESPLFU-OLZOCXBDSA-N	400.505	-0.022	30	20	HBED	
Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	1321166483	QFBYJNCFRPCYLT-MSOLQXFVSA-N	423.539	-0.040	30	20	HBED	
O=C(N=C1NS(=O)(=O)c2ccccc21)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1	1337587423	DXLCZFNPUGYASM-WDEREUQCSA-N	411.461	-0.713	30	20	HBED	
CN(C)C(=O)NCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C(C)(C)NCCC#N)C[C@@H]21	1783675867	HRSIWLMGZLWALD-JYJNAYRXSA-N	422.530	-0.481	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](C)n3cncn3)C2)C1	1784471477	YCSRQOIKFQBGOQ-FDVMBTMHSA-N	402.455	-0.473	30	20	HBED	
C=CCSCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](O)NC(=O)OCC)[C@H]2C1	1788469914	LRVGKPIRLBQKOI-WSMBLCCSSA-N	415.512	-0.050	30	20	HBED	
CN(CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1)C(=O)OC(C)(C)C	1791075887	AAAZPXVCTUKSJE-KKUMJFAQSA-N	423.466	-0.079	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CC#N)C[C@@H]21	1791544786	MDLVICGKHCTUJE-LLLHUVSDSA-N	402.455	-0.650	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=C/C(=O)OCC)C2	1792485579	NFQSVGDGWUDLTL-OAOQJSTMSA-N	405.451	-0.446	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(C#N)CCC1)C2	1793317098	XLFFYQBBJIHEJM-XQLPTFJDSA-N	412.512	-0.402	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1CCOC1=O)C2	1797742354	RDELSWKGXKGFCG-WIDXJYJSSA-N	421.498	-0.110	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@@H]1CCCCO1	1797815116	IZESGCBRKKVNFU-INQDRTHISA-N	422.482	-0.204	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nccnc1C(N)=O	1798356938	CQJYAZKXGINPDI-FQUUOJAGSA-N	418.454	-0.420	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@@H](CNC(=O)Cn2cnnn2)[C@H]1c1cccnc1	1807610608	VXCSAYIVAITPOY-FRWFVBGZSA-N	424.465	-0.368	30	20	HBED	
N#CC1(C(=O)Nc2nc3c(s2)C[C@H](NC(=O)C[C@@H]2NC(=O)NC2=O)CC3)CC1	1814464828	PYQSZYRAZKHQIO-SCZZXKLOSA-N	402.436	-0.043	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C[C@@H](NC)C(=O)O)C2)C1	1831424345	HXOLQPASCZRUBA-CLCXKQKWSA-N	413.471	-0.903	30	20	HBED	
CC(C)(C#N)C(=O)NC1CCN(C2CCN(C(=O)C[C@H]3NC(=O)NC3=O)CC2)CC1	1833145829	DIPUDXBIGGNLBP-OAHLLOKOSA-N	418.498	-0.294	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@]3(CN(C(=O)CNC(=N)N)CCO3)C2)c1	1835574585	OLCPBORMPBNZPO-IBGZPJMESA-N	400.439	-0.889	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3C)C2)C1	1837401041	STBMFCSUBLDHNB-QYWGDWMGSA-N	423.510	-0.363	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H]4C[C@H](O)CN4)C3)C2)c1	1838907613	CRXVOQJUFDJHBX-BBTUJRGHSA-N	414.462	-0.649	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@]2(CN(C(=O)CNC(=O)OC)CCO2)C1	1840318936	IYVVEHSJJUPLOY-KRWDZBQOSA-N	401.485	-0.282	30	20	HBED	
CCN(CCC#N)S(=O)(=O)N(CCCN1CCOCC1)[C@H]1CCS(=O)(=O)C1	409559206	YFUPGXRPFNBLRC-INIZCTEOSA-N	422.573	-0.322	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)NCCN(C1CC1)S(=O)(=O)N(C)C[C@@H](C)C#N	410128631	UFLCOAQXKAHUKQ-KGLIPLIRSA-N	420.561	-0.287	30	20	HBED	
N#CCCn1ccc(NC(=O)C(=O)NCCCN2CCN(c3ccncc3)CC2)n1	444512518	USUROUIVBHXXMJ-UHFFFAOYSA-N	410.482	0.459	30	20	HBED	
CN(C)S(=O)(=O)C[C@@H](NC(=O)NCCCc1[nH]nc(N)c1C#N)C(F)(F)F	486892896	IRSJJJOWYRQYGU-SNVBAGLBSA-N	411.410	-0.082	30	20	HBED	
N#Cc1ncn(CCNC(=O)C(=O)N2C[C@@H](C[C@@H]3COCC(=O)N3)c3ccccc32)n1	508343422	RJWJZSUKWBCBSS-ZIAGYGMSSA-N	423.433	-0.699	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)s2)c(=O)n1CC(N)=O	531655412	OZQYTYASFJGLTO-UHFFFAOYSA-N	406.489	-0.506	30	20	HBED	
N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](S(N)(=O)=O)C2)cc1	534116342	JSHBTNZIIMRGNF-CQSZACIVSA-N	400.482	-0.228	30	20	HBED	
CS(=O)(=O)N1CCN(CCNC(=O)N2CC[C@@H](Oc3ccc(C#N)cn3)C2)CC1	589871397	QSMZHMZZRLMWIY-MRXNPFEDSA-N	422.511	-0.307	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(S(=O)(=O)c1cccc(CC#N)c1)C2	619499005	ZGIVPYZAVPXVSC-UHFFFAOYSA-N	404.452	-0.596	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)C1=O	661080246	MZBMLQBGFSQOGQ-UHFFFAOYSA-N	414.418	-0.248	30	20	HBED	
O=C(NCCN/C(O)=C1/N=CC=CC1=O)Nc1cnn(CCN2CCOCC2)c1	747561981	JVXAHBUBGVSMGI-MSUUIHNZSA-N	403.443	-0.137	30	20	HBED	
CCS(=O)(=O)NCCS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C#N	757898721	QENJVFKXDWJPTM-LBPRGKRZSA-N	410.518	-0.300	30	20	HBED	
CCOC(=O)c1c(NC(=O)c2cn(C)c(=O)n(C)c2=O)c(C#N)cn1CCOC	776814059	ARBWHFCDQSZCBK-UHFFFAOYSA-N	403.395	-0.167	30	20	HBED	
C#CCN(C)C(=O)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1	802577039	CYBVRFFTOOULON-UHFFFAOYSA-N	408.480	-0.196	30	20	HBED	
CCS(=O)(=O)NCCn1c(Cc2cccnc2)nnc1N1CCO[C@H](C#N)C1	1696506288	OCIVULPAXFRANN-OAHLLOKOSA-N	405.484	-0.068	30	20	HBED	
COCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](F)(C#N)C1	1698068459	JEBDSEVPKCNSDZ-WFASDCNBSA-N	402.452	-0.301	30	20	HBED	
C[C@@H]1OCC[C@]1(O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1	1726766782	RRCDPTMSCSPAJN-CFAJVAMVSA-N	411.484	-0.551	30	20	HBED	
O=C1CC[C@H](C(=O)N2CCO[C@@]3(CCN(C(=O)/C=N/O[C@H]4CCCCO4)C3)C2)CN1	1779098589	KIYOFXWIAZESIP-DGKQWMHESA-N	422.482	-0.129	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)CN(C)C(=O)C(=O)O)C2)C1	1782751012	AKRAVNYVQWJFEC-UGSOOPFHSA-N	412.443	-0.840	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(CCN(C(=O)CCn3cncn3)C2)C1	1784339563	IGWLILFBDKMCBB-MRUVXERFSA-N	403.487	-0.030	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CC[C@@]2(CN(C(=O)[C@@H](C)S)CCO2)C1	1784374431	UKMMZHZTAAPKOL-DWQUBVKVSA-N	409.512	-0.395	30	20	HBED	
C[C@H](NC=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/O[C@H]3CCCCO3)[C@H]2C1	1788660432	OJIFSHZLJRSCAK-MRBVTGPESA-N	410.471	-0.370	30	20	HBED	
N#Cc1ccc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CC[C@@H](N)C(N)=O)C3)cc1	1792557650	MYKSJLAKKMLTMB-AXVVYFOYSA-N	413.478	-0.717	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(F)(F)C(F)(F)C(=O)O	1793730837	KJTRUNVDXIKDKW-AKZRSSKFSA-N	410.276	-0.981	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnc(O)nc1O	1796347865	UDKUIXUDQPWQGB-JJLQDPRZSA-N	420.422	-0.400	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(O)nc(O)n1	1796357468	KTUUBDZMQGAQJN-OHTBPHCPSA-N	407.427	-0.108	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2	1797587045	XBZNNNUOZKQDPU-SDEDSACJSA-N	422.438	-0.647	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCN(C)CC1)C2	1797713636	VMQZQYRWGBRZTN-SFNKJDCFSA-N	408.543	-0.604	30	20	HBED	
Cn1nncc1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1(O)CCCCC1	1797780923	NXCNYMFRGRCHOB-JLVBRIDZSA-N	401.467	-0.283	30	20	HBED	
CC(C)(C#N)C(=O)NC[C@@H]1CCN(C(=O)CN(CCO)CCO)[C@@H]1c1cccnc1	1802695405	UWQLBXQIKQIJEA-PKOBYXMFSA-N	417.510	-0.076	30	20	HBED	
O=C(O)C#CC(=O)NC[C@H]1CCN(C(=O)c2cc(C(=O)O)ncn2)[C@H]1c1cccnc1	1812874884	NJHYVOKQDVMWGV-ACJLOTCBSA-N	423.385	-0.023	30	20	HBED	
COC(OC)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)ON=C(C)C)C2)C1	1831038929	WYPLIEURQZOJAG-RDTXWAMCSA-N	401.460	-0.137	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)OC)C2)C1	1832462617	QJKGZQQDDWGFJL-KRWDZBQOSA-N	401.485	-0.282	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cncnc3)C2)C1	1835672354	AHNRTLYQQSCFKU-HXUWFJFHSA-N	416.482	-0.172	30	20	HBED	
Cn1cc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)C(C)(C)NCCC#N)CCO3)cn1	1835672994	QLPHGMVPEARKJO-HXUWFJFHSA-N	418.498	-0.228	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCC(N3CCC(NC(=O)C4=NNC(=O)C4)CC3)CC2)c1	1835700940	CLPWDMCGBPHQDA-UHFFFAOYSA-N	411.466	-0.053	30	20	HBED	
Nc1n[nH]c(CCC(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC4CC4)C3)C2)n1	1837269492	XOWMCOTYYDEQEK-LJQANCHMSA-N	402.455	-0.811	30	20	HBED	
O=C(Nc1cccnc1)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1837627274	PUKBWYVCLVIJTI-NRFANRHFSA-N	412.446	-0.110	30	20	HBED	
C[C@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1)n1ccnn1	1839713141	VCIZOKCNUOTUGQ-BEFAXECRSA-N	402.455	-0.011	30	20	HBED	
COc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1F	1840039962	FKJBTPDMIXEJQC-HXUWFJFHSA-N	420.393	-0.008	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)c1ccccn1	1840504173	HJNTYUQHFLTNAJ-QRWLVFNGSA-N	401.419	-0.271	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CC2(CCCN2C(=O)/C=N/O[C@@H]2CCCCO2)C1	1844301348	IOSLSRRKIALYCJ-GQJMBIMPSA-N	410.471	-0.130	30	20	HBED	
COc1cccc(C(=O)N2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)c1OC	58543549	JBQUVSFIPIMEPJ-UHFFFAOYSA-N	413.434	-0.065	30	20	HBED	
CCCCn1c(N)c(N(CCOC)C(=O)[C@H](C)N2CCO[C@@H](C#N)C2)c(O)nc1=O	436119401	CPUOEAUQRNINBB-KBPBESRZSA-N	422.486	-0.077	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1CC(=O)N1CCN(CC(=O)N(C)C)CC1	464853772	FJYLXADOKZHQFX-INIZCTEOSA-N	414.514	-0.909	30	20	HBED	
CCn1cc(-n2c(=C(C#N)C(=O)N3CCCC3)sc(=Cc3ccnn3C)c2=O)cn1	523864019	HTCWIDREOMXMLU-UHFFFAOYSA-N	423.502	-0.026	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1ccc(S(=O)(=O)N[C@H](C)COC)cc1	539687654	MDWUTIZGKWBUCW-GFCCVEGCSA-N	412.468	-0.643	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)C(=O)N3CCO[C@]4(CCOC4)C3)C2=O)cc1	580596568	XYBDXSKNZZKYNE-DYESRHJHSA-N	412.446	-0.207	30	20	HBED	
CC[C@@H](C(=O)OC)N1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	589521121	HNIXUWOVHPPBOQ-INIZCTEOSA-N	408.480	-0.068	30	20	HBED	
CNC(=O)C[C@@H]1S/C(=N\CCc2ccccn2)N(CC(=O)NCCOC)C1=O	726111860	DYEZBVRZBLPUPK-RJHYDAJSSA-N	407.496	-0.177	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCCNC(=O)C2)cc1	726856887	IZBXZQWECZTCAI-RCCKNPSSSA-N	421.479	-0.214	30	20	HBED	
NC(=O)[C@@H]1CC(C(=O)NCCN/C(O)=C2\N=CC=CC2=O)=NN1c1ccc(F)cc1	731862723	KOPVUXKLZFMGOG-XZKWLNOSSA-N	414.397	-0.112	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1CCS(C)(=O)=O	763457979	LMBBZGHCSLKKPM-UHFFFAOYSA-N	422.532	-0.678	30	20	HBED	
C#CCn1ccc(CN(CCOC)C(=O)C(=O)NCC(C)(C)N2CCOCC2)n1	774862638	TTWWPIZJITTYHA-UHFFFAOYSA-N	405.499	-0.282	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)N1CC(S(=O)(=O)N2CCc3ccccc32)C1)[C@@H]1CCCO1	809308257	GYCLYOFUTLFZGU-AEFFLSMTSA-N	417.487	-0.113	30	20	HBED	
C#CCN(C)CCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	815083047	NILNZGOWUXZMST-UHFFFAOYSA-N	415.537	-0.059	30	20	HBED	
O=C(NCCCO)C1CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1	1116310018	CKFFKKWFHGWFGN-UHFFFAOYSA-N	422.507	-0.148	30	20	HBED	
CCc1nn(CC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c(=O)c(C#N)c1CC	1640915522	QJYVHWFTFVXLCG-AWEZNQCLSA-N	421.523	-0.429	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@]2(CN(C(=O)c3n[nH]c4c3CS(=O)(=O)C4)CCO2)C1	1783894888	QCDBLGPCLFHNSZ-MGPLVRAMSA-N	414.509	-0.400	30	20	HBED	
C=CCSCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN(C)C(=O)C(=O)O)[C@H]2C1	1790633326	NRYGJZCVEAQPQG-IHRRRGAJSA-N	413.496	-0.572	30	20	HBED	
Cn1nc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/O[C@@H]2CCCCO2)C3)cc1O	1794324422	VSWOFUIAPBIIHQ-AACUENJTSA-N	421.454	-0.142	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc(-n3cnnc3)cc1)C2	1800775924	LCMQQGFEDDPNOU-CCWDJLKJSA-N	409.402	-0.442	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)S	1800989236	GUKDQRYTOUKJOX-GIRXQMHSSA-N	409.512	-0.635	30	20	HBED	
CN[C@H](CC(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1)C(=O)O	1812878273	FUISKEVWBMTZGM-IYOUNJFTSA-N	402.407	-0.762	30	20	HBED	
Cn1ncnc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1833842797	ZQNVGXIPHRHIHI-MVHAPSEQSA-N	416.438	-0.403	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@@]2(C1)CN(C(=O)c1cnc[nH]1)CCO2	1834102782	LWOIKPFYCKUNOA-AZHVYHFMSA-N	404.471	-0.049	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cn3ccsc3n1)CCO2	1837053173	DECNUHBIKXRNHQ-GOSISDBHSA-N	418.431	-0.446	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCNC(C)=O)C2)C1	1837403207	IUNIRYRPTMTQKT-OXQOHEQNSA-N	411.499	-0.458	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)NCc1ccccc1S(=O)(=O)N(C)CCO	410155531	UPDTUAMWKNGMDR-CYBMUJFWSA-N	404.514	-0.275	30	20	HBED	
COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)C(=O)N1CCO[C@@H](C#N)C1	513037619	TYFUZUWNWTWXJJ-AWEZNQCLSA-N	402.407	-0.001	30	20	HBED	
N#CCCCS(=O)(=O)c1ccc(C(=O)NCC(=O)NCCN2CCOCC2)cc1	522033953	BNIFVOIEBFDACL-UHFFFAOYSA-N	422.507	-0.058	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)N1CCN(C(C)(C)C(N)=O)CC1	543270092	GHBIIPFBEKQFQP-UHFFFAOYSA-N	417.466	-0.070	30	20	HBED	
CC[C@H](C)C(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CC(=O)N(C)C	726577365	KTQXJQVIQGWSCY-LBPRGKRZSA-N	401.492	-0.150	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N(C)CCS(C)(=O)=O)cc1	728143761	QBRBEQWVCSBTGL-UHFFFAOYSA-N	417.509	-0.065	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@@H](Cc2cccc(F)c2)n2nnnc2C)CC1	728531335	HLBNMFAFJXUPFJ-GOSISDBHSA-N	413.457	-0.202	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N[C@@H]1CCN(CCN2CCOCC2)C1	734467268	HGQCCTJLPNEMTO-OAHLLOKOSA-N	421.523	-0.752	30	20	HBED	
CCS(=O)(=O)NCCCNC(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21	742600310	ASARCLNRKTTYHB-GFCCVEGCSA-N	416.525	-0.051	30	20	HBED	
COc1cc(NC(C)=O)ccc1C(C)=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	747764074	SUOPLPBZSWTFGH-UHFFFAOYSA-N	423.451	-0.247	30	20	HBED	
N#Cc1c(N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)cccc1S(N)(=O)=O	755020665	UXKBENHZHBPEFO-ZDUSSCGKSA-N	414.509	-0.164	30	20	HBED	
CCOC(=O)[C@H]1CCC(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C[C@@H]1C	758116547	ABWUHHUIPYMVDR-JQWIXIFHSA-N	400.457	-0.282	30	20	HBED	
CCOC(=O)CON=C(C(=O)NC[C@H]1CCCN1S(C)(=O)=O)c1cc[nH]n1	789994052	JHAAIRBQEMPJPO-LLVKDONJSA-N	401.445	-0.766	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(CC(=O)NS(=O)(=O)c2cncc(C#N)c2)C(=O)C1	813981957	OBDOWBZHPXUGEC-UHFFFAOYSA-N	423.451	-0.163	30	20	HBED	
COC(=O)[C@H]1CN(C)CCN(C(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)C1	1162060186	OWOTWBKFCPNSIN-HIFRSBDPSA-N	408.480	-0.212	30	20	HBED	
CS(=O)(=O)N1CCN(C(=O)CC[C@@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)CC1	1318475494	AHVWMZLUEROVBA-HNNXBMFYSA-N	419.463	-0.133	30	20	HBED	
Cc1c(Br)c(C)n(NC(=O)c2cn(C)c(=O)n(C)c2=O)c(=O)c1C#N	1472553924	NWVFXQQSLYESGO-UHFFFAOYSA-N	408.212	-0.119	30	20	HBED	
CN(C)[S@](C)(=O)=NC(=O)CN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	1644910434	GIRQJPWUJRQHGB-AREMUKBSSA-N	413.525	-0.034	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2cc(O)nc(O)c2)C1	1777850537	HQXVRVALYLFFQA-BFUOFWGJSA-N	403.391	-0.292	30	20	HBED	
CNC(=S)NCCC(=O)N1CC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1779036502	CNYKATZARPGOJM-LJQANCHMSA-N	424.571	-0.418	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@]2(CN(C(=O)[C@@H](O)N3CCOCC3)CCO2)C1	1783197445	KLBBMBVRSIWDHF-PBHICJAKSA-N	403.426	-0.322	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CC[C@H](N)C(N)=O)[C@H]2C1	1786892998	RPXFHQPOANDWMM-XUXIUFHCSA-N	402.442	-0.230	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCN3CCOC3=O)[C@H]2C1	1788135710	MVYAOOMYKSUFFO-QAETUUGQSA-N	407.467	-0.153	30	20	HBED	
C#CCCCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CC(=O)NC3=O)C[C@@H]21	1791438198	ORHLYHALGPUMEF-JYJNAYRXSA-N	404.467	-0.289	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnncc1C(=O)O)C2	1793358204	WAMGOJQZCQTVMK-NFFDBFGFSA-N	404.423	-0.031	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2	1793430472	JDNWMPABAPOMNO-OAFZBRQQSA-N	405.495	-0.214	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(O)nc(O)n1	1796354954	KENMLGPBADRLOA-JJLQDPRZSA-N	418.454	-0.627	30	20	HBED	
Cc1cc2nnc(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)C#CC(=O)O)C4)c(C)n2n1	1796925750	AKZXFZFKXRLMPS-IVWMJMPLSA-N	412.406	-0.968	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1CCOC1=O	1797166931	FZFMHFQMIIBAES-IVSAIRAKSA-N	409.483	-0.009	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@@H]1NC(=O)NC1=O)C2	1797645199	VNMPUSPFNVHMBA-PFFSRIRZSA-N	404.467	-0.058	30	20	HBED	
C[C@H](CS(C)(=O)=O)C(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1803587675	ILYMVMXUZRYXOU-DDUZABMNSA-N	421.475	-0.144	30	20	HBED	
CN1CCN(CCC(=O)Nc2nc3c(s2)C[C@@H](NC(=O)C#CC(=O)O)CC3)CC1	1814586200	KWTAPFOLPZGGCB-ZDUSSCGKSA-N	419.507	-0.219	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)CSc3nc[nH]n3)C2)C1	1830064091	FMMYQRAKHFFALY-QGZVFWFLSA-N	408.484	-0.097	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)n(C)n3)C2)C1	1831420600	YXAMBNPRCUCTLG-AUUYWEPGSA-N	408.455	-0.213	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)Cn3cncn3)C2)C1	1831427024	RJKRYHNFKXCNSY-QKLQHJQFSA-N	421.498	-0.038	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccnc3)CCO2)C1	1834384695	AXAOXCPRRSZWLD-OXJNMPFZSA-N	406.483	-0.087	30	20	HBED	
CN(C)C(=O)C(=O)N1CCC(N2CCC(NC(=O)C(C)(C)NCCC#N)CC2)CC1	1834714875	YDCSBONXKZOGPR-UHFFFAOYSA-N	420.558	-0.072	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)CSc4nc[nH]n4)C3)C2)CC1	1835348251	SNNJSYWXFXLQIJ-QGZVFWFLSA-N	406.468	-0.343	30	20	HBED	
CN1CCN(CCC(=O)N2CCO[C@]3(COCCN(C(=O)C#CC4CC4)C3)C2)CC1	1835400607	XRFFWDNVTDPERP-QFIPXVFZSA-N	418.538	-0.506	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)N3C[C@H]4C[C@@H]4C3)CCO2)C1	1837277794	AFRZXFHRAXNHFR-CPYOPQHUSA-N	419.522	-0.179	30	20	HBED	
CNCCCC(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837442249	UQSJMFMETHCEJS-YRXLECQKSA-N	409.531	-0.086	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CN3C(=O)C=CC3=O)CCO2)C1	1840263989	BYCGKCUJWDYGJE-YWZLYKJASA-N	405.451	-0.420	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1ccccc1C(=O)N1CCCN(C)CC1	537486463	GLCJATYGJAIPJN-UHFFFAOYSA-N	401.467	-0.179	30	20	HBED	
C=C(C)Cn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)Cn2cnnn2)CC1	549731005	AVONQSYJIYRTIV-UHFFFAOYSA-N	402.463	-0.672	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N(C)[C@H]1CCN(S(C)(=O)=O)C1	561064612	MZRVCUZPTKHTDW-JSGCOSHPSA-N	414.509	-0.283	30	20	HBED	
COCCN1CCN(C(=O)C(=O)N[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)CC1	576306905	PSLLTRGEXWTAQK-SFHVURJKSA-N	413.478	-0.040	30	20	HBED	
C#CCNC(=O)CN1CCN(CCOc2ccc(S(=O)(=O)N(C)C)cc2)CC1	728572897	PFHAUGWHZFNGNZ-UHFFFAOYSA-N	408.524	-0.317	30	20	HBED	
Cn1c(=O)c2cc(C(=O)NS(=O)(=O)Cc3cccc(C#N)c3)cnc2n(C)c1=O	750419107	ATPCCAXYFLHYEH-UHFFFAOYSA-N	413.415	-0.236	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCN(C(C)=O)CC2)c1	753642747	DIFVIBMTQCPVTC-UHFFFAOYSA-N	407.448	-0.554	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)NCC(=O)OCC(=O)NC(=O)NCc1ccco1	769198915	IYJSUKBTKCUDAI-UHFFFAOYSA-N	420.403	-0.001	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCO[C@H](C#N)C2)n1CCS(=O)(=O)CC1CC1	1303411658	RFEXDNKVAAHKCU-CQSZACIVSA-N	410.500	-0.030	30	20	HBED	
CCCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1313493853	KWSSCLLPMOWARY-CABCVRRESA-N	400.487	-0.068	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2ccc3c(c2)CCC3)c(=O)n1CC(N)=O	1319176473	XGQIFRRGNHZGSO-UHFFFAOYSA-N	408.483	-0.335	30	20	HBED	
Cc1c(C#N)c(=O)n(CC(=O)NC[C@@H]2CN(CC(C)C)CCO2)c(=O)n1C1CC1	1559453084	MQLKIXATQKQQKU-MRXNPFEDSA-N	403.483	-0.002	30	20	HBED	
CCOC(=O)CNC(=O)[C@@H]1COCCN1C[C@H](O)COc1ccc(CC#N)cc1	1642564863	ZLYAFLXUQOWVBV-WMZOPIPTSA-N	405.451	-0.128	30	20	HBED	
N#C[C@@H]1CN(c2nnc(CN3CCCC3=O)n2CC(=O)NCC(F)(F)F)CCO1	1750388107	JSMQUHYXMXWROG-LLVKDONJSA-N	415.376	-0.192	30	20	HBED	
N#C[C@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2CCS(=O)(=O)CC2CC2)CCO1	1770747679	JITNLNSZWRYXND-KBPBESRZSA-N	408.484	-0.217	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1CC[C@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1779069876	YWRFGJWFFRQZOT-KXBFYZLASA-N	409.439	-0.139	30	20	HBED	
C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)Cn2cccc([N+](=O)[O-])c2=O)C1	1781561447	GEYZDYQQPOBTNR-DNVCBOLYSA-N	402.407	-0.096	30	20	HBED	
C[C@H](C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1)N1C[C@H]2C[C@@H]2C1	1782010534	SOPUQAZORQEHOP-WUKWMOGPSA-N	403.479	-0.072	30	20	HBED	
CC(C)(C#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc4n(n3)CCNC4=O)C[C@@H]21	1783682084	YTXMIABNSUUCKX-XEZPLFJOSA-N	414.466	-0.230	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1=NN(C)C(=O)CC1	1793784783	BPBGGCKJRXCRHM-IARIHHJXSA-N	406.483	-0.243	30	20	HBED	
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N)n1cnnn1	1795602223	BHMQESAKZIXFBL-XQLPTFJDSA-N	404.475	-0.894	30	20	HBED	
NC[C@H](N)C(=O)N1CC[C@H](CNC(=O)/C=N/O[C@@H]2CCCCO2)[C@H]1c1cccnc1	1810359410	YEZFRSAOBMYSKG-QAMHDZDCSA-N	418.498	-0.098	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCOC[C@@]2(C1)CN(C(=O)C1CC(O)C1)CCO2	1830584343	KLRVEEDZSQUDSU-SSYURTPZSA-N	405.451	-0.074	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(=O)ccn3C)C2)C1	1831397813	XIBPSILDWKKKEW-IERDGZPVSA-N	417.462	-0.506	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(S(C)(=O)=O)cn3)C2)C1	1839807206	PCWBHINGSHUOMP-SFHVURJKSA-N	407.448	-0.812	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CNC(=O)C3)CCO2)C1	1839870625	PGAYMRCDQPFQPI-AUSJPIAWSA-N	409.483	-0.848	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CNC(=O)C3)C2)C1	1839890285	RJSZRYNUTFSKEO-SUMWQHHRSA-N	401.410	-0.210	30	20	HBED	
CC(C)N1CCC(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)CC1	1840041138	UATWAIJVEVNLDI-OAQYLSRUSA-N	421.494	-0.349	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)C(=O)N1CCN(c2ncccc2C(N)=O)CC1	430408895	ZNJZBOSKKCYUBX-ZBFHGGJFSA-N	401.467	-0.074	30	20	HBED	
N#CCCn1ccc(NC(=O)C(=O)N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)n1	444508650	UPKZHJABZWPGDB-QGZVFWFLSA-N	409.450	0.106	30	20	HBED	
CCOC(=O)CNC(=O)[C@H]1COCCN1CC(=O)N1CCN([C@@H](C#N)C(C)C)CC1	444605300	CXYBTAUZFJQSMU-DLBZAZTESA-N	423.514	-0.941	30	20	HBED	
Cn1cc(I)c(=O)n(CC(=O)N(CCC#N)CCC#N)c1=O	478061993	MUEZYAASJOAYPD-UHFFFAOYSA-N	415.191	-0.192	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1C[C@@H]1CCOC1	505666465	TZNAFQBFAZYCHV-AWEZNQCLSA-N	413.503	-0.207	30	20	HBED	
CCn1cc(C#N)c(=O)n(CC(=O)N2CCc3cc(S(N)(=O)=O)ccc32)c1=O	524289201	FOMKFGWVKHMWSB-UHFFFAOYSA-N	403.420	-0.862	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(NS(C)(=O)=O)c(OC)c2)C1=O	556959817	FQCAPBPTBVVKMU-UHFFFAOYSA-N	410.408	-0.018	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2ccccc2C)c(=O)n1CC(N)=O	608911346	BNQITDAOLYOKBF-UHFFFAOYSA-N	414.487	-0.641	30	20	HBED	
CN1CCN(C)[C@H](CNC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1	609550803	ZKRCTDHEPBKMMA-QGZVFWFLSA-N	420.539	-0.180	30	20	HBED	
O=C(O)c1cn(C2CN(C(=O)CCC/N=C3/NS(=O)(=O)c4ccccc43)C2)nn1	780319377	OXAHPOFLAHQOBE-UHFFFAOYSA-N	418.435	-0.122	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)[C@H]3CC(=O)N(CCN4CCOCC4)C3)CC2)cn1	801286289	UTRRZGOVPZCQDV-KRWDZBQOSA-N	412.494	-0.217	30	20	HBED	
COCCN1C(=O)c2ccc(C(=O)NCCn3cnc(C#N)n3)cc2S1(=O)=O	804621011	DKMGYBXUYWMORH-UHFFFAOYSA-N	404.408	-0.629	30	20	HBED	
CCO[C@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2CC(=O)N2CCOCC2)CCOC1	1746736032	SIHVDACELIBSLS-HNAYVOBHSA-N	420.470	-0.482	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)Cc3cc(C)[nH]n3)C2)C1	1779158921	ZPHKKBYSDSBHGQ-FBQMEGEOSA-N	401.467	-0.051	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1cccc3c1OCCO3)CCO2	1783561965	SOIUDSDDXKFAJV-HXUWFJFHSA-N	400.387	-0.011	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cn3cc([N+](=O)[O-])cn3)[C@H]2C1	1785214397	SKTJFRYTIARDEA-OTRWWLKZSA-N	419.438	-0.191	30	20	HBED	
CN[C@@H](CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(C)(C)NCCC#N)[C@H]2C1)C(=O)O	1786857845	GQVUIEIGBCICIZ-VGWMRTNUSA-N	423.514	-0.689	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1)n1ccnn1	1797744187	VLMAVWYXULJPIY-KIUDDNQMSA-N	403.487	-0.100	30	20	HBED	
C[C@H](Cn1cncn1)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1797896508	ORTXYKNHZLAZMH-WCXIOVBPSA-N	417.514	-0.214	30	20	HBED	
COc1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)cc1O	1800774177	DCVWAICMBZCHNC-VTEUUUEMSA-N	402.403	-0.379	30	20	HBED	
NC(=O)NCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#Cc1ccc(Cl)cc1)C2	1802161841	JIKFIMIXRQKJDA-ZSBFGKGUSA-N	404.854	-0.051	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)NS(=O)(=O)CC)CCO2	1831329359	OEOVIXXBZSWGRZ-YJBOKZPZSA-N	415.512	-0.816	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=C/C(=O)OCC)C2)C1	1831391141	IEXRQNBYBNEAHT-AIRUHKMPSA-N	408.451	-0.400	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)n3cccn3)C2)C1	1831402680	OPZQSDDWGBOIMX-QKLQHJQFSA-N	404.467	-0.061	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCN3CCCC3)C2)C1	1831404256	LLKJXSKXWDWUMA-RXVVDRJESA-N	407.511	-0.033	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](S)C(C)C)CCO2)C1	1831499991	ZEGBXHLRKMWCHV-QIIPPGSGSA-N	401.529	-0.078	30	20	HBED	
O=C1CC[C@@H](C(=O)N2CCOC[C@@]3(CN(C(=O)C#Cc4ccccc4)CCO3)C2)N1	1835098928	UVQBIEIQYHJQBB-PGRDOPGGSA-N	411.458	-0.227	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc[n+]([O-])cc3)CCO2)C1	1838331955	WIKPDZFCYBXXKA-OXQOHEQNSA-N	405.451	-0.019	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(CC)COC1)CCO2	1839775077	HSAOKFQDLROELI-QEVIJRNUSA-N	421.494	-0.272	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)[C@@H]4CCNC(=O)C4)CCO3)C2)CCC1	1840233397	RRCKVVRYOKPNAI-QRWLVFNGSA-N	404.467	-0.337	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)n3cnnn3)CCO2)C1	1840479670	DNZDHJPOCBOTTQ-BBRMVZONSA-N	414.413	-0.098	30	20	HBED	
C/C(=C/C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1)C(=O)O	1840838480	KWQXHOIEOZIVPC-JCKYIPBCSA-N	402.407	-0.013	30	20	HBED	
C[C@@H](C#N)CN(C)S(=O)(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	409581673	LXWTUYFUQKCNTL-NSHDSACASA-N	405.458	-0.201	30	20	HBED	
C[C@@H](CNC(=O)C(=O)Nc1ccn(-c2ccc(Cl)cc2C#N)n1)S(N)(=O)=O	442343093	AXNXMUCQZNEDCC-VIFPVBQESA-N	410.843	0.129	30	20	HBED	
COc1cc(C#N)ccc1S(=O)(=O)N1CCN(C(=O)CN2CCOCC2)CC1	463699578	ZZWUKEFTGUBYLE-UHFFFAOYSA-N	408.480	-0.268	30	20	HBED	
Cc1ccsc1C=c1sc(=C(C#N)C(=O)NCCN2CCOCC2)n(C)c1=O	489158870	SZYLEINNFSCRSX-UHFFFAOYSA-N	418.544	-0.232	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CCCOCC	502019073	RACXIAWFACWBLK-UHFFFAOYSA-N	401.492	-0.125	30	20	HBED	
N#Cc1ncn(CCNC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)n1	557112041	XLBGNQJRKGGUMX-UHFFFAOYSA-N	420.451	-0.204	30	20	HBED	
N#Cc1ccc2c(c1)N(C(=O)C(=O)N1CCN(C(=O)CN3CCOCC3)CC1)CC2	559503401	NMLAKYUPWAIHAM-UHFFFAOYSA-N	411.462	-0.550	30	20	HBED	
CCCN(CC(=O)N1CCN(c2oc(C)nc2C#N)CC1)[C@@H]1CC(=O)N(C)C1=O	566808914	HESQWHXCAFEKJR-OAHLLOKOSA-N	402.455	-0.027	30	20	HBED	
C=CCNC(=O)Nc1ccc(NC(=O)C(=O)NCCCN2C(=O)CNC2=O)cc1	606077480	JNUZCVLWTDSKAX-UHFFFAOYSA-N	402.411	-0.009	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@@H](C)NS(=O)(=O)c2cccs2)CC1	729257263	YUFHONWFOGSIIV-CQSZACIVSA-N	412.537	-0.301	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NC(=O)c2ccc(S(=O)(=O)CC(N)=O)cc2)cc1	744007910	PJMHAKHGRRFZDH-UHFFFAOYSA-N	407.429	-0.064	30	20	HBED	
CCOCCS(=O)(=O)NC(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21	744123965	VSVYWIULOZGMFY-NSHDSACASA-N	403.482	-0.014	30	20	HBED	
CC#CCS(=O)(=O)NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	810778861	POXFCJPOOUNOLK-UHFFFAOYSA-N	416.477	-0.201	30	20	HBED	
COc1ccccc1C(=O)N[C@H](CCS(C)(=O)=O)C(=O)N1CC(O)(CC#N)C1	1256346402	GMONSXGJAMVSLW-CQSZACIVSA-N	409.464	-0.285	30	20	HBED	
Cc1cc(C(=O)N=C2NS(=O)(=O)c3ccccc32)nc2c1c(=O)n(C)c(=O)n2C	1318695085	DEHDAAHGEAAIKX-UHFFFAOYSA-N	413.415	-0.180	30	20	HBED	
C#CCCN1CCC(NC(=O)Cn2c(=O)oc3cc(S(N)(=O)=O)ccc32)CC1	1322270016	QRUNKBMNWKZETL-UHFFFAOYSA-N	406.464	-0.154	30	20	HBED	
CS(=O)(=O)N1CCC(NC(=O)CN2CC[C@@H](Oc3ccc(C#N)cn3)C2)CC1	1645926629	VOFNGFLRSQFXMS-MRXNPFEDSA-N	407.496	-0.053	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2cnn3cccnc23)C1	1778962999	NMIKKFIWILOFFS-FOIQADDNSA-N	411.418	-0.055	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cc3cnc[nH]3)C[C@@H]21	1783531020	GBQCUWDCMQGPCC-MLCVQOOXSA-N	401.467	-0.210	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2)c1cc(O)nc(O)n1	1796356816	MEYOCBWYJRLQHE-NVRIQGFCSA-N	415.406	-0.197	30	20	HBED	
CN1CCN(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#Cc2ccccc2)C3)CC1	1797235367	XASQDYUKRLXSGB-JHDGKUDLSA-N	410.518	-0.125	30	20	HBED	
CNC(=S)NCCC(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1810313127	ZIJHMTNSHSAICS-RDTXWAMCSA-N	417.491	-0.341	30	20	HBED	
CS(=O)(=O)CCC(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812882713	QCYZHOQHBMXEGF-KDOFPFPSSA-N	407.448	-0.390	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(=O)NCC(C)C)C2)C1	1831426709	IZZLZDSBTQHZPQ-OXJNMPFZSA-N	411.499	-0.194	30	20	HBED	
CC(C)(C#N)C(=O)N1CCC(N2CCC(NC(=O)C[C@@H]3NC(=O)NC3=O)CC2)CC1	1833761802	GQEZNCLFZKONCS-HNNXBMFYSA-N	418.498	-0.294	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnn(C)c3C)CCO2)C1	1834420523	MOARRGJMDFKPEO-OXJNMPFZSA-N	404.467	-0.163	30	20	HBED	
N#CCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(=O)nc4sccn34)C2)C1	1834763642	QDMFBCLARHXKFX-GOSISDBHSA-N	417.447	-0.260	30	20	HBED	
Cn1nncc1C(=O)N1CCOC[C@@]2(CN(C(=O)C#Cc3ccccc3)CCO2)C1	1835096079	OHMCLDIEHWWXIP-OAQYLSRUSA-N	409.446	-0.063	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)c3nc[nH]n3)CCO2)C1	1836347297	PGJIAZWECDVMPM-SFHVURJKSA-N	405.459	-0.843	30	20	HBED	
CC(=O)N(C)[C@@H](C)C(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1	1838107092	VYLOLABFYJTAGT-AWEZNQCLSA-N	407.467	-0.060	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc4c(c3)COC4)C2)C1	1840042583	CFKSTJWQUQHUEZ-NRFANRHFSA-N	414.414	-0.125	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)NC(=O)NCC)C2)C1	1840168486	LDBIVDYROFXSGJ-OXQOHEQNSA-N	408.499	-0.046	30	20	HBED	
COC(=O)NCC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(C#N)cc3)C2)C1	1840321980	NKCVFOQMOIYMRL-HXUWFJFHSA-N	416.434	-0.016	30	20	HBED	
COCCc1cc(NC(=O)C(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)n(C)n1	472894418	NZKFXBIZPWPNOY-UHFFFAOYSA-N	414.470	-0.190	30	20	HBED	
CN(C[C@H](O)CN1CCOCC1)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	478534454	JRAFPNSDJPXRTN-INIZCTEOSA-N	410.496	-0.356	30	20	HBED	
Cc1ccc(C(=O)N2CCN(CCn3cncn3)CC2)cc1S(=O)(=O)NCC#N	524825242	ZVUKLRWPLXDURI-UHFFFAOYSA-N	417.495	-0.154	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1ccc(CN2CCN(C(C)=O)CC2)cc1	537445607	RCBVCZGZAJKHCY-UHFFFAOYSA-N	401.467	-0.292	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)N2CCN(CC(=O)NC3CC3)CC2)c1	551872338	GUGNNLFCNFCJJZ-UHFFFAOYSA-N	405.480	-0.741	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)NCC(=O)N3CCOCC3)n2)c(F)c1	572515435	CPQRGCXJEULTPX-UHFFFAOYSA-N	400.370	-0.203	30	20	HBED	
Cc1nnc2n1C[C@H](CNC(=O)C(=O)N1CCN(c3cc(C#N)ccn3)CC1)CC2	588136177	YJOBZEHUCYWGAO-INIZCTEOSA-N	408.466	-0.119	30	20	HBED	
COCCNC(=O)[C@@H]1CC[C@H](C)N(C(=O)C(=O)NCCNc2ncccc2C#N)C1	787755481	MFCFTOYXCZOSBG-GOEBONIOSA-N	416.482	-0.129	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)NCCCn2c(=O)ccn(C)c2=O)cc1	788219618	BQGBAOIFQINTAQ-UHFFFAOYSA-N	404.448	-0.721	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H]3CC(C(N)=O)=NO3)CC2)cc1	793895451	DTONEACTLIZRNN-AWEZNQCLSA-N	419.463	-0.295	30	20	HBED	
Cn1cnn(CC(=O)NS(=O)(=O)c2cc(Br)c(C#N)cc2F)c1=O	809125036	YATWOGPWEHVODR-UHFFFAOYSA-N	418.204	-0.140	30	20	HBED	
O=C(CN1C[C@H](O)[C@H](NC(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)C1)NCC#Cc1ccccc1	1220033644	GJGQXZHKCZDMLI-PLQJBLPLSA-N	409.486	-0.261	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3cnc(C#N)cc3=O)CC2)cc1	1644037348	PWBHEJFCZXWKPW-UHFFFAOYSA-N	417.447	-0.343	30	20	HBED	
N#C[C@@H]1CN(c2nnc(Cc3ccncc3)n2C[C@@]2(O)CCS(=O)(=O)C2)CCO1	1771537500	PEEBCYQYXWTNNR-QAPCUYQASA-N	418.479	-0.458	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)N1CC[C@@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1779176897	NGNNTXVTWDRQFX-VBKZILBWSA-N	414.466	-0.025	30	20	HBED	
C=CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3C(=O)C=CC3=O)C[C@@H]21	1784505835	XHBLCXKUEXOCIK-VGWMRTNUSA-N	405.451	-0.518	30	20	HBED	
CC(C)(C)OC(=O)NC[C@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCC#N)C2	1792886150	WAAPHCGENQXUQL-FQLMCAECSA-N	410.471	-0.235	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cnc(O)nc1O	1796784460	PFONTJWPJYAQIX-OCTHFLHNSA-N	401.423	-0.002	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)N1CCN(C)CC1)C2	1797714495	VGHCXTSVLLLVDH-ZSXDVEMLSA-N	422.570	-0.215	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2)c1n[nH]cc1[N+](=O)[O-]	1798010141	AMHCWWMUJVOLAX-AHHGSBDBSA-N	419.442	-0.007	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831216591	TWNGRDQFNTUHNA-XLIONFOSSA-N	407.467	-0.993	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)CS(C)(=O)=O)CCO2	1831467109	VTFXKYZVJYYLJP-MAUKXSAKSA-N	400.497	-0.463	30	20	HBED	
Cn1nncc1C(=O)N1CCO[C@]2(COCCN(C(=O)C#Cc3ccccc3)C2)C1	1833227267	BIMIPONVGKJFHQ-NRFANRHFSA-N	409.446	-0.063	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)Cn3ccnn3)CC2)CC1	1834893764	ROFIXCWGGZZKTK-MRXNPFEDSA-N	402.499	-0.112	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NCCN1CCN(C)C(C)(C)C1	443118913	OYVFDSHIEHMINQ-UHFFFAOYSA-N	424.509	0.528	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cc([C@H]3CCCOC3)nn2C)CC1	448353071	FVANHSUIMSRVEP-HNNXBMFYSA-N	418.498	-0.301	30	20	HBED	
C=CCN(CC(=O)N(CCOC)[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	495055907	ARBFCVJHICSAEW-LSDHHAIUSA-N	408.542	-0.676	30	20	HBED	
CN(CCC#N)S(=O)(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	502319678	QRUICTMTLPIORA-UHFFFAOYSA-N	417.469	-0.009	30	20	HBED	
N#Cc1c(F)cccc1-n1ccc(NC(=O)C(=O)NCC(=O)N2CCOCC2)n1	513561632	YLCSMZNJHFBOCB-UHFFFAOYSA-N	400.370	-0.203	30	20	HBED	
N#C[C@@H]1CN(C(=O)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CCO1	520700645	YRUHLFRISUPZPX-CQSZACIVSA-N	408.436	-0.603	30	20	HBED	
CNC(=O)[C@@H]1CN(C(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)CCO1	542060743	HAZWERWOPWHTCB-AWEZNQCLSA-N	400.370	-0.205	30	20	HBED	
CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NCC(=O)NCC#N	553761680	LIFYEWGFFALARZ-GFCCVEGCSA-N	402.473	-0.018	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@H]2CCCN(Cc3nccn3C)C2=O)C1=O	572675985	HEVGWGBIOAKIBE-GJZGRUSLSA-N	416.482	-0.727	30	20	HBED	
Cc1ccc(S(=O)(=O)NCCNC(=O)C(=O)NC2CCN(CC#N)CC2)s1	588127484	IWCGXRSCOSLUSP-UHFFFAOYSA-N	413.525	-0.445	30	20	HBED	
Cc1cc(NC(=O)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nn1CCC#N	611481726	PSZQZKWWJDHVHZ-UHFFFAOYSA-N	401.427	-0.070	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)NCCN/C(O)=C2\N=CC=CC2=O)c1	731863126	RICHHKHUHPSZHY-FBMGVBCBSA-N	402.432	-0.146	30	20	HBED	
O=C1C=CC=N/C1=C(/O)NCCNC(=O)N1CCN(CC(=O)N2CCCCC2)CC1	732466809	QXQXQOQWTXAMEY-VHEBQXMUSA-N	418.498	-0.148	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CCC(=O)NC(=O)NCc2ccccc2)CC1	761033044	QAUXOYZGCPWRGD-UHFFFAOYSA-N	407.496	-0.512	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)[C@H]3CCCN3C)CC2)c1	766346860	WIYCFMVKVYHFQY-GOSISDBHSA-N	418.519	-0.023	30	20	HBED	
COc1nc(O)cc(C(=O)OCC(=O)N2CCN(c3oc(C)nc3C#N)CC2)n1	770515027	ATVDKDCZEYWIFG-UHFFFAOYSA-N	402.367	-0.136	30	20	HBED	
COCCn1cc(C=c2sc(=C(C#N)C(=O)[C@H]3CCCOC3)n(C)c2=O)cn1	794595931	WFQHJGPTFBLFSL-AWEZNQCLSA-N	402.476	-0.212	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCc2ccccc2S(=O)(=O)N(C)C)C1=O	808827961	JEJAJBJAKNCGMP-UHFFFAOYSA-N	409.420	-0.043	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)CS(=O)(=O)CC)CCO2)C1	1778968605	SWXQLLBBBKYOGV-KBXCAEBGSA-N	402.513	-0.176	30	20	HBED	
O=C1CC(C(=O)N2CCO[C@]3(CCN(C(=O)C#CC4(O)CCCCC4)C3)C2)=NN1	1779065441	QYNKQVSFMKTBOF-FQEVSTJZSA-N	402.451	-0.609	30	20	HBED	
NC(=O)NCC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C/N=C/c1ccco1)C2	1783284298	APBLJJGMJHWGOZ-BIJXEFQDSA-N	405.455	-0.119	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3nc4ncccn4n3)C[C@@H]21	1784484089	ROPFTYOBMJMWNN-UGUYLWEFSA-N	412.450	-0.244	30	20	HBED	
C=CCOCCCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CS(C)(=O)=O)C[C@@H]21	1784491471	DWUILJCLUUYZEJ-JYJNAYRXSA-N	402.513	-0.007	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1nccnc1C(N)=O)C2	1792565841	BRUYJHBWKGHHIV-GJLBMKCESA-N	412.450	-0.314	30	20	HBED	
O=C1CC(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=C/C(=O)c2cccs2)C3)=NN1	1797681900	QGEQMSOBTPAFJJ-YGZPADNSSA-N	416.459	-0.048	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)C(O)O)CCO3)c(Cl)c1	1830402926	IIXYMBBMQZBLOF-SFHVURJKSA-N	409.826	-0.408	30	20	HBED	
O=C(C#Cc1ccc(Cl)cc1)N1CCO[C@]2(COCCN(C(=O)C(O)O)C2)C1	1830464269	AGBQBJBIRYXCAA-LJQANCHMSA-N	408.838	-0.541	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3cc(C)cn3)CCO2)C1	1836195653	UMMJWOWPDQCHTE-XLIONFOSSA-N	404.467	-0.314	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCOC[C@@]3(C2)CN(C(=O)c2nc[nH]n2)CCO3)cc1	1836345880	LWHWBONZUXXVHR-HXUWFJFHSA-N	410.434	-0.011	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3cc[nH]n3)C2)C1	1837402481	BPDZFVGYYCQRCG-OXJNMPFZSA-N	406.483	-0.018	30	20	HBED	
N#CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1nc(O)n3c1CCCC3)CCO2	1837758121	JRRGLDVIJOKXTO-IBGZPJMESA-N	403.439	-0.091	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc[nH]3)C2)C1	1839174130	HQKIXEXDGVSSSL-IBGZPJMESA-N	406.439	-0.011	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CSCC(=O)O)CCO2)C1	1840191268	OOORSALREZEKOX-RDTXWAMCSA-N	414.480	-0.701	30	20	HBED	
C/C(=C/C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1)C(=O)O	1840837966	LSPFXVXDZWYMQU-NXCDVGNQSA-N	422.482	-0.055	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)CCc3ccc(O)nn3)C2)C1	1840844503	ZGXYBCMEUWDMON-FQEVSTJZSA-N	402.451	-0.015	30	20	HBED	
CCN(CC#N)C(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	429605071	NLJVIORCBQHBEW-ZDUSSCGKSA-N	410.452	-0.258	30	20	HBED	
CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)C(=O)Nc1cc(C#N)cn1C(C)(C)C	434600400	XGUIAPVOVZAZAH-CYBMUJFWSA-N	402.455	-0.094	30	20	HBED	
N#C[C@H](c1cccs1)N1CCN(C(=O)CN2CCN3C(=O)NC(=O)[C@H]3C2)CC1	492627836	LEIPFOQPEONYSF-ZIAGYGMSSA-N	402.480	-0.307	30	20	HBED	
N#Cc1ccc(CN2CC[C@H](NC(=O)C(=O)N3CCN4CCOC[C@@H]4C3)C2=O)cc1	569587311	GUJSSSIXTODMRA-ROUUACIJSA-N	411.462	-0.682	30	20	HBED	
C[C@H](C(=O)N(C)CCCc1[nH]nc(N)c1C#N)N1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	611405997	XCQURLVIMUQEEZ-YGARTUKASA-N	400.439	-0.195	30	20	HBED	
CCOCCS(=O)(=O)NCC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C#N	758271928	XYQKLDVNZWKRGD-CYBMUJFWSA-N	404.489	-0.086	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCC=C)sc(=Cc2ccnn2CCCOC)c1=O	802723392	KBWGGYMOGNKBFQ-UHFFFAOYSA-N	411.487	-0.419	30	20	HBED	
C#CCN=c1nc(N2CCC[C@@H](CC(N)=O)C2)[nH]c(N2CCC[C@@H](CC(N)=O)C2)n1	804531602	ARXBWRJMEBOWFY-GJZGRUSLSA-N	414.514	-0.478	30	20	HBED	
CC(=O)N[C@@H]1CCCN(C(=O)COC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1	918872389	LCUFLIUSGCNALN-CYBMUJFWSA-N	422.463	-0.605	30	20	HBED	
N#Cc1ccccc1OCC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C(O)O)C2	1783130947	ZWLUSJDZALVRDC-OXQOHEQNSA-N	403.435	-0.238	30	20	HBED	
N#Cc1cccc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CC[C@H](N)C(N)=O)C[C@@H]32)c1	1789507852	PRTPQQDCLINQHC-XSLAGTTESA-N	413.478	-0.256	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nccnc1C(N)=O)C2	1793358997	YICCSTHAMKRTFW-YIYPIFLZSA-N	403.439	-0.630	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCOC1=O)C2	1797740094	UMJFOBIKXNOOQR-SPKLFNCASA-N	407.471	-0.500	30	20	HBED	
O=C(C/N=C/c1ccco1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1ccncc1=O)C2	1797839461	JRBZNNCIIXWCLH-MBTWDSIQSA-N	413.434	-0.455	30	20	HBED	
NC(=O)c1nccnc1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#Cc1ccccc1)C2	1798356397	LRPYUXRVXJIULZ-ALXJQNPVSA-N	419.441	-0.170	30	20	HBED	
Cc1c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@@H](C)S)C3)cn2[nH]cnc(=O)c12	1798466972	VOCJSWUGIWPVDM-NRWUCQMLSA-N	405.480	-0.147	30	20	HBED	
C[C@@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](O)NC(=O)OC(C)(C)C	1799684685	MIADKMBYZDKXHO-YGEZULPYSA-N	403.501	-0.263	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)[C@@H]1CCCS1(=O)=O)CC2	1825671745	OBKILBQERFUZGQ-SKDRFNHKSA-N	411.461	-0.280	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCCC[C@H]1C1CCN(C(=O)C#CC(=O)O)CC1	1828762752	BUSJXCKEAMLLTC-WMLDXEAASA-N	409.439	-0.241	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1829773181	CTLUWKUPAHWGQG-NYPGBQQYSA-N	416.478	-0.005	30	20	HBED	
CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)/C=N/N4CCCCC4)C3)C2)COC1	1830030603	AFWUHCMVEARCHZ-XACCNFBGSA-N	408.499	-0.049	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(OC)nn3)C2)C1	1831396425	MKBDIGCMFHXVFE-MGPUTAFESA-N	418.450	-0.407	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CS(C)(=O)=O)C2)C1	1831485883	NQQUVFFZYPPUQH-GDBMZVCRSA-N	408.542	-0.558	30	20	HBED	
C#CCCCC(=O)N1CCC(N2CCC(NC(=O)C[C@@H]3NC(=O)NC3=O)CC2)CC1	1833764124	CCDSDDHBOUOLMB-KRWDZBQOSA-N	417.510	-0.040	30	20	HBED	
COC(=O)CCC(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1834854057	QOWWDNGJGQDAAE-TTYLXTBDSA-N	424.498	-0.132	30	20	HBED	
COc1cnc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)cn1	1835342756	OQWRKDIZJYEVRR-LJQANCHMSA-N	401.423	-0.141	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)C(=O)Nc4cccnc4)C3)C2)CC1	1835344457	FSESHAYZEMTTNE-FQEVSTJZSA-N	413.434	-0.220	30	20	HBED	
O=C(C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1)C1CC1	1837440532	MOZCDAAWEBLKTN-JLDPKJTDSA-N	406.483	-0.106	30	20	HBED	
CN(C)CCC(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837441701	ACDRYPMNXMLNMA-LQOIVRHRSA-N	409.531	-0.134	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnncc3C(=O)O)CCO2)C1	1837949366	OVKDHPKFRIWZKD-PIGZYNQJSA-N	410.452	-0.437	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(CCCN2C(=O)C2=NNC(=O)C2)C1	1844225140	OPPKRTYFSXSUPP-CYBMUJFWSA-N	417.466	-0.018	30	20	HBED	
C[C@@H]1C(=O)NCCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	60377410	DESRNLNDOYUQOT-CQSZACIVSA-N	405.480	-0.789	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)CCO1	409558618	YNHNBEUHODNNME-CYBMUJFWSA-N	420.538	-0.040	30	20	HBED	
Cc1nn(C)c(N2CCN(CC(=O)NCC(C)(C)N3CCOCC3)CC2)c1C#N	472149453	CJMOKSNBDFOLIH-UHFFFAOYSA-N	403.531	-0.051	30	20	HBED	
C=CCNS(=O)(=O)c1ccc(C(=O)Nc2cnn(CC(=O)NCCO)c2)cc1	476133025	DEZZMVKXHIAXOV-UHFFFAOYSA-N	407.452	-0.292	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCC(=O)N1CCN(C)CC1	482159258	WQSVJKFKCNBMQM-AWEZNQCLSA-N	407.496	-0.495	30	20	HBED	
C=CCNC(=O)CNC(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1	537454671	XWONOVOTOFPMQB-UHFFFAOYSA-N	410.496	-0.050	30	20	HBED	
C[C@@H](O)C(=O)N1CCN(CC(=O)N2CCN([C@H](C#N)c3cccs3)CC2)CC1	539493232	JWYMKEYIMQDWQV-HZPDHXFCSA-N	405.524	-0.018	30	20	HBED	
COCCN(C(=O)CN1CCN([C@H](C#N)C(C)C)CC1)[C@@H]1CCS(=O)(=O)C1	610538991	PXHGYVMAZGRWGJ-IAGOWNOFSA-N	400.545	-0.186	30	20	HBED	
C=CCNC(=O)c1ccc(NC(=O)C(=O)N2CCN(CC(=O)N(C)C)CC2)cc1	678676874	DUPHMQUXXQTOTQ-UHFFFAOYSA-N	401.467	-0.227	30	20	HBED	
C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)C(=O)Nc3cnn(CC#N)c3)CC2)C1	746366282	UCCYCBDLDIVSAX-HOTGVXAUSA-N	415.498	-0.006	30	20	HBED	
N#CCCNC(=O)N1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1	787358751	RCXPITDOCYBOAU-UHFFFAOYSA-N	401.470	-0.736	30	20	HBED	
C=CCN1CC[C@@H](OC(=O)CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)C1=O	798582075	LMTCDUUFBDURRT-OAHLLOKOSA-N	409.464	-0.003	30	20	HBED	
C#CCC[C@@H](O)CNC(=O)C(=O)Nc1ccc(S(=O)(=O)N[C@H](C)COC)cc1	799284734	NFAJWBUQNOQIOI-UKRRQHHQSA-N	411.480	-0.171	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCC[C@H](S(=O)(=O)N(C)CCOC)C1)[C@@H]1CCCO1	809308284	KNUDGQCUXGLPJG-JYJNAYRXSA-N	415.512	-0.818	30	20	HBED	
CCNC(=O)CN1CCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CC1	917080334	NUEHYPAAPTYGRG-UHFFFAOYSA-N	421.523	-0.214	30	20	HBED	
N#C[C@]1(F)CCN(c2nnc(CN3CCCC3=O)n2CC(=O)N2CCOCC2)C1	1620348267	QCFOBFDWNLZUHM-GOSISDBHSA-N	405.434	-0.299	30	20	HBED	
CNC(=S)NCCC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC(=O)O)C2	1779383758	XBUDGELCUQTFNV-FZKQIMNGSA-N	410.496	-0.928	30	20	HBED	
C=CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3nccnc3C(N)=O)C[C@@H]21	1784503660	BDEKJLBNHMTMIX-AJNGGQMLSA-N	417.466	-0.240	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CCCCN1C	1792998505	VTWXTYLRYXBUSI-UWQQVIHYSA-N	404.511	-0.081	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1cc(=O)n3[nH]nnc3n1)C2	1793581850	OZQYPJRIYZDSJU-RVMXOQNASA-N	401.427	-0.345	30	20	HBED	
CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800778956	YLZPPMUZZAYMHI-LOUJCGABSA-N	423.466	-0.033	30	20	HBED	
CCNC(=S)NCC(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812333093	KKEWBFLGSMYWEW-KSSFIOAISA-N	417.491	-0.341	30	20	HBED	
Nc1n[nH]c(CCC(=O)N2CC[C@@H](CNC(=O)C#CC(=O)O)[C@@H]2c2cccnc2)n1	1812881098	QQNHCIDOYQWVBH-UGSOOPFHSA-N	411.422	-0.492	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)CCN1C(=O)C=CC1=O)CC2	1825660968	AWFARJIMNFGSPG-JTQLQIEISA-N	416.415	-0.542	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)CNC(C)=O)CCO2	1831686521	AWMNNVNPPIUJKM-KKSFZXQISA-N	423.510	-0.357	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)C[C@@H](NC)C(=O)O)CC2)CC1	1833464849	XTLRRRLEQAXKKH-MAUKXSAKSA-N	422.526	-0.341	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3nccnc3OC)CCO2)C1	1833502022	FJDUGTOYIGMICW-YWZLYKJASA-N	418.450	-0.407	30	20	HBED	
N#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C(=O)O)ncn3)C2)C1	1835354083	LKFNDQOWOURIPS-SFHVURJKSA-N	403.395	-0.451	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(COCCN(C(=O)[C@H]3C[C@@H](O)C3)C2)C1	1837443985	VRAZPFTYCFSDDA-UCWLCXHCSA-N	408.499	-0.315	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3nccn3)C2)C1)C(F)(F)F	1839894242	RHQSLHYBTKGRKJ-HNNXBMFYSA-N	403.361	-0.147	30	20	HBED	
C[C@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1)n1cncn1	1840421937	IUWLWEZUXKIKDU-DNVCBOLYSA-N	402.455	-0.011	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)[C@@H](C)NS(=O)(=O)CC	1847258650	BSSVVEABPYIFOQ-CRDCJKIUSA-N	412.512	-0.626	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NCCCN1C(=O)NC2(CCCC2)C1=O	409553025	HNWNQQQUNWOXGG-UHFFFAOYSA-N	401.489	-0.062	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)N1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1	509411671	VWRZSRAVUQZHCS-RRFJBIMHSA-N	423.561	-0.563	30	20	HBED	
C=CC[C@H](CO)NC(=O)C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	567966138	PPFTYDXMFNYQCA-CYBMUJFWSA-N	415.443	-0.162	30	20	HBED	
N#Cc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)Nc3nncs3)CC2)cc1	610011163	QQIVNGGPBGPPQX-UHFFFAOYSA-N	413.463	-0.078	30	20	HBED	
N#C[C@H](C(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)N1CCS(=O)(=O)CC1	732909488	BKJHSYDVFKFFFA-HZSPNIEDSA-N	409.464	-0.482	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCC(=O)NCC(=O)NC(C)(C)C	767683042	ZCTZGRNLOYKEHR-LBPRGKRZSA-N	424.479	-0.201	30	20	HBED	
CCCNC(=O)CN1CCC(NC(=O)C(=O)NCCNc2ncccc2C#N)CC1	787775431	PNNDLEWULUWVCA-UHFFFAOYSA-N	415.498	-0.412	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)NC[C@@](C)(O)CO)c1	797377961	YFAQGXXUUCWDOZ-LCJWNIEWSA-N	412.468	-0.703	30	20	HBED	
CC(C)(C)OC(=O)N1CCN2/C(=N/CCS(=O)(=O)N3CCOCC3)NC[C@H]2C1	849086793	ULNZSMJYYJFOPD-AWEZNQCLSA-N	417.532	-0.471	30	20	HBED	
CCN1CCC[C@@H]1CN1C[C@@H](C(=O)NCCn2cc(C#N)c(O)nc2=O)CC1=O	1557601729	XYAGKTDRVSBWAG-DZGCQCFKSA-N	402.455	-0.730	30	20	HBED	
CCOCc1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1C[C@]1(O)CCS(=O)(=O)C1	1616925370	YAKDWWYUACGNRU-MAUKXSAKSA-N	424.527	-0.459	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)[C@H](O)NC(=O)OCC)CCO2)C1	1778971506	KQVZKSDPKHDIQJ-CKFHNAJUSA-N	413.471	-0.546	30	20	HBED	
CCNC(=S)NCC(=O)N1CCO[C@]2(CCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1780335921	QPUBCPFKOFGPGJ-GOSISDBHSA-N	404.496	-0.186	30	20	HBED	
COc1ncccc1CCC(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783556857	FEIXNIMJTIYTLE-HXUWFJFHSA-N	401.419	-0.059	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)COc3ccc(O)cc3)[C@H]2C1	1783842497	IULIPOZXKPIGKP-JQFCIGGWSA-N	402.403	-0.161	30	20	HBED	
C=C(C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN(CCO)CCO)[C@H]2C1)C(F)(F)F	1790911644	JQOZLHQVOQXGPO-KKUMJFAQSA-N	423.432	-0.629	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@](C)(O)CC(=O)O)C2	1795600955	LIONSDBRJRMDAT-ACNBBOPNSA-N	424.498	-0.526	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1ccncc1=O	1800196883	WDDOPXRKAFZIAI-JLVBRIDZSA-N	416.482	-0.885	30	20	HBED	
C=CC[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCN(C(C)=O)CC1)C2	1800489968	DWLONBXONXITSX-PHXBYCTMSA-N	406.527	-0.048	30	20	HBED	
Cn1cnc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)c1C(F)(F)F	1800778360	OWRPHUQLSHLHPR-DDFAGTSDSA-N	414.340	-0.270	30	20	HBED	
N#CC1(C(=O)N2CC[C@H](CNC(=O)CN3CC(=O)NC3=O)[C@@H]2c2cccnc2)CC1	1804186254	JKDTXTYWSBSCLS-PBHICJAKSA-N	410.434	-0.057	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@H](CNC(=O)CN2CC(=O)NC2=O)[C@@H]1c1cccnc1	1804190034	CEKHMZVJCPTMJS-GHJWDPDVSA-N	405.480	-0.043	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC[C@H](CNC(=O)[C@@H](N)CN)[C@@H]1c1cccnc1	1808264601	VYSXHGQSDBOAEM-IKGGRYGDSA-N	401.515	-0.345	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@H]1CCc2nc(NC(=O)CN(CCO)CCO)sc2C1	1825323591	XLHVWEYYSIWHED-KBPBESRZSA-N	424.523	-0.620	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc[nH]3)C2)C1	1829770355	KYZYQYKOHWNIOS-PRPIBZDOSA-N	402.451	-0.057	30	20	HBED	
O=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1)C1CC1	1830598832	CXBZWWXBNKEJSC-UMQMUVBQSA-N	423.466	-0.049	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@@]2(COCCN(C(=O)Cn3ccncc3=O)C2)C1	1831221573	SLQAKSIBKOYZPK-FQEVSTJZSA-N	400.435	-0.887	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3c(F)c(C)nn3C)C2)C1	1831391289	MOETYHBBOWEOMB-FOIQADDNSA-N	422.457	-0.024	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccncc1Cl)CCO2	1837891411	PVWMRBUOZRULQD-GOSISDBHSA-N	407.810	-0.107	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(COCCN(C(=O)CS(C)(=O)=O)C2)C1)C(F)(F)F	1839892304	FZJQKPAVDCYFAW-AWEZNQCLSA-N	414.402	-0.394	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CCN3CCN(C)CC3)C2)C1	1840167426	PJNKDDBMUFXVDT-JOCHJYFZSA-N	420.554	-0.116	30	20	HBED	
CNC(=S)NCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840814496	MWSBYXJSQSZDCR-LJQANCHMSA-N	423.539	-0.379	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CC3(CCCN3C(=O)CN3C(=O)CNC3=O)C2)c1	1841848179	GDPCCIDBMJZSPK-UHFFFAOYSA-N	411.418	-0.064	30	20	HBED	
C[C@@H](O)CN1CCN(C(=O)C(=O)Nc2ccn(-c3cccc(F)c3C#N)n2)CC1	445163057	KOPDZVCQMDTKAM-CYBMUJFWSA-N	400.414	0.347	30	20	HBED	
N#Cc1ccc(N2CCC[C@H](N3CCN([C@@H]4CS(=O)(=O)C[C@@H]4O)CC3)C2=O)cc1	492970090	ABQSHLQICZRQAI-OTWHNJEPSA-N	418.519	-0.171	30	20	HBED	
COCCN1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1=O	494536852	PIQULFBYPYQGRJ-MRXNPFEDSA-N	420.491	-0.114	30	20	HBED	
N#C[C@@H]1CN(C(=O)C(=O)Nc2cccc(C(N)=O)n2)C[C@]12C(=O)Nc1ccccc12	504640039	XWUNEGNTPNINBQ-GIPWTMENSA-N	404.386	-0.009	30	20	HBED	
Cn1cc(S(=O)(=O)NCC(=O)N[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)cn1	508106497	QKSNKGZTIGQLSY-INIZCTEOSA-N	416.463	-0.118	30	20	HBED	
COC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	579655369	ORNVUHNXHMPRHG-HNNXBMFYSA-N	424.479	-0.343	30	20	HBED	
COCc1nc2n(n1)C[C@H](NC(=O)CNS(=O)(=O)c1cccc(C#N)c1)CC2	584263442	WVVCUHIQHZZWIE-CYBMUJFWSA-N	404.452	-0.294	30	20	HBED	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)cc1	642058703	JQOBSNARAWNADV-UHFFFAOYSA-N	419.467	-0.878	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCC[C@@H](CNC(=O)C(C)C)C2)c1=O	726183098	RLVWQWBAPWSFQK-INIZCTEOSA-N	405.499	-0.015	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2csc(CC)n2)c1=O	758049413	CSHBYHMMQRYAKS-UHFFFAOYSA-N	402.501	-0.172	30	20	HBED	
CO[C@@H](CNC(=O)OC(C)(C)C)CC(=O)[C@H](C#N)C(=O)N1CCS(=O)(=O)CC1	774094623	LMIMAPPSBAUXGX-OLZOCXBDSA-N	417.484	-0.118	30	20	HBED	
NS(=O)(=O)c1ccc(CNC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)cc1	912719525	JNIDLODXRODLSC-UHFFFAOYSA-N	408.461	-0.311	30	20	HBED	
C=C(Cl)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C(=O)NC)C1	1301045733	WDACCXJRSKLKCC-RYUDHWBXSA-N	403.892	-0.116	30	20	HBED	
Cn1cccc1-c1nnc(N2CCO[C@@H](C#N)C2)n1CC1(O)CCS(=O)(=O)CC1	1517399833	XZCMGAUTADXKPS-AWEZNQCLSA-N	420.495	-0.048	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)CC(C)(C)C#N)CC2)C[C@@H](C)O1	1621634209	MTWDMWBFHASVCG-OKILXGFUSA-N	408.546	-0.162	30	20	HBED	
O=C1CC[C@@H](C(=O)N2CCO[C@]3(CCN(C(=O)/C=N/N4CCCCC4)C3)C2)CN1	1779014502	VMBFKEANQQDQOL-RRQLGGHWSA-N	405.499	-0.186	30	20	HBED	
NC(=O)[C@@H](N)CCC(=O)N1CCO[C@@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1	1779137149	IDGBDQQBTHNKLZ-BAXWVVDOSA-N	405.455	-0.879	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H]1CCC(=O)NC1)CCO2	1781266545	WWRYBRKBTGFEDQ-QRWLVFNGSA-N	407.467	-0.148	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H]1CCNC(=O)C1)CCO2	1781272166	YBYRBZCHDDTAIZ-FOIQADDNSA-N	407.467	-0.148	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)NC(=O)CC)C[C@@H]21	1783528645	ZAXKGCIWGIWUOE-DYLMQSBXSA-N	420.510	-0.261	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1cnc3c(c1)CCNCC3)CCO2	1783564678	BUVWIGHIZHEHAZ-OAQYLSRUSA-N	412.446	-0.699	30	20	HBED	
Cc1cn(CC(=O)N2CC[C@@]3(CN(C(=O)C#CC4CC4)CCO3)C2)c(=O)nc1O	1785351948	PKTVZZZTEPOYBM-FQEVSTJZSA-N	400.435	-0.499	30	20	HBED	
N=C(N)NCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=C/C(=O)c1cccs1	1796444912	SLJHWRXSOAIMGG-GVBSGIKUSA-N	405.480	-0.440	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](O)N1CCOCC1)C2	1797648337	AADBLVDYBXLION-MUPNANLLSA-N	407.511	-0.005	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@H]1CCN(C(=O)[C@@H](N)CN)[C@H]1c1cccnc1	1807146612	ZXPUQVMDONLEKL-IKGGRYGDSA-N	401.515	-0.345	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)[C@H]2CCCS2(=O)=O)[C@H]1c1cccnc1	1812879168	CHNVITGCPBHYNB-DAYGRLMNSA-N	419.459	-0.247	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCCC[C@@H]1C1CCN(C(=O)CN(CCO)CCO)CC1	1824494322	URJOKPHFNOUWFP-UYAOXDASSA-N	423.554	-0.069	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCn3cncn3)C2)C1	1831437775	HUUATNFEARVZAT-QFBILLFUSA-N	407.471	-0.284	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccccc3=O)CCO2)C1	1835993942	NLNVKACIAIWBNB-DYESRHJHSA-N	417.462	-0.657	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccnn3)CCO2)C1	1836208949	AFRMZDGDXUMABZ-BEFAXECRSA-N	407.471	-0.692	30	20	HBED	
N#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cnncc1C(=O)O)CCO2	1837945976	RCRWBBYPAVNQIC-GOSISDBHSA-N	403.395	-0.451	30	20	HBED	
C=CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(N3CCN(C)CC3)CC1)CCO2	1839108970	VTWNKJNBLUQLCP-FQEVSTJZSA-N	406.527	-0.201	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CC(=O)N(C4CCCC4)C3)C2)C1	1839806500	QWRJERJRAFAXQY-IIBYNOLFSA-N	403.479	-0.133	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)n3cnnn3)C2)C1)C(F)(F)F	1839895264	SSXOXHPJQKKOTK-SWLSCSKDSA-N	418.376	-0.191	30	20	HBED	
Cc1cccc(CC(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)n1	1840040237	SDMHAGLEZRBEPA-FQEVSTJZSA-N	401.419	-0.523	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](O)CCSC)CCO2)C1	1840194989	LLAPFBHNIXHXQY-GJYPPUQNSA-N	414.524	-0.405	30	20	HBED	
C[C@@H](O)C(=O)N1CCOC[C@]2(CN(C(=O)COc3ccccc3C#N)CCO2)C1	1840820561	WSIGEIUCEGGOSU-QRWLVFNGSA-N	403.435	-0.226	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CC2(CCCN2C(=O)Cn2ccncc2=O)C1	1845767444	QCPWCEVBLZAZPF-NIQDBXHUSA-N	403.439	-0.024	30	20	HBED	
CN(C)c1nc(N)nc(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1	25175954	OCFUJKZRBVATQO-UHFFFAOYSA-N	402.484	-0.102	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1	409514482	QMBXNPKYEKEMRU-OAHLLOKOSA-N	424.545	-0.780	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cn2nnc(C3CC3)n2)CC1	433020616	OHAOAAMVANEEOY-UHFFFAOYSA-N	401.452	-0.045	30	20	HBED	
Cn1c(O)ncc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1=O	435214680	CSZACNSGMCMNTL-UHFFFAOYSA-N	403.420	-0.496	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)[C@H](C)NS(=O)(=O)c3cnn(C)c3)CC2)c1C#N	472299360	VPERAWKCMMKMTP-ZDUSSCGKSA-N	420.499	-0.651	30	20	HBED	
CN(C)C(=O)Cn1cc(C(=O)[C@@H](C#N)c2nc(N)nc(=Nc3ccccc3)[nH]2)nn1	506998353	AUVQQNRXRDUYCC-GFCCVEGCSA-N	406.410	-0.211	30	20	HBED	
C=CCn1c([C@H](C)OCCOC)nnc1N1CCN(C(=O)Cn2cnnn2)CC1	508808555	HQJXZEXHVWSLNI-AWEZNQCLSA-N	405.463	-0.477	30	20	HBED	
Cc1cc(Cl)ccc1S(=O)(=O)NCCNS(=O)(=O)N1CCO[C@@H](C#N)C1	511043621	NUDVPWPNVKIINU-ZDUSSCGKSA-N	422.916	-0.015	30	20	HBED	
C=CCOc1ccccc1CNC(=O)C(=O)N1CCN(C(=O)Cn2cnnn2)CC1	554306024	QOSIPXSTPBPBGS-UHFFFAOYSA-N	413.438	-0.775	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N(C)CC(=O)N1CCN(C)CC1	610833731	LLERCQRURHAWES-AWEZNQCLSA-N	407.496	-0.543	30	20	HBED	
N#Cc1cnn(-c2ccccc2)c1NC(=O)COC(=O)CN1CCS(=O)(=O)CC1	726997174	IIACDWUUALYKCS-UHFFFAOYSA-N	417.447	-0.044	30	20	HBED	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)COC(=O)[C@H]2CNC(=O)N2)CC1	732362200	IHKDMTSSENUFME-GFCCVEGCSA-N	414.378	-0.321	30	20	HBED	
N#C[C@@H](C(=O)Cn1ncc2ccc([N+](=O)[O-])cc21)C(=O)N1CCS(=O)(=O)CC1	732907514	ANBQRDFDBOYZBK-ZDUSSCGKSA-N	405.392	-0.090	30	20	HBED	
N#Cc1cccc(CNC(=O)COC(=O)[C@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)c1	746570618	RQVAJCDAYGJSJV-JKSUJKDBSA-N	419.459	-0.247	30	20	HBED	
COc1cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c2c(c1)C[C@H](C)O2	755806211	ZTURWVBQTDOMOQ-JTQLQIEISA-N	408.436	-0.272	30	20	HBED	
C#CCOc1ccccc1NC(=O)C(=O)NCCC(=O)N[C@H]1CCS(=O)(=O)C1	773196231	NIZYQLWYKPQZKZ-ZDUSSCGKSA-N	407.448	-0.553	30	20	HBED	
C#Cc1cc(F)c(NC(=O)C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)c(F)c1	802551509	BFRGKNDPDJEOKT-UHFFFAOYSA-N	400.407	-0.165	30	20	HBED	
CC(=O)NCC(=O)N1CCCN(CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)CC1	1175219458	IGYFFJUMZZDKPT-SFHVURJKSA-N	406.531	-0.651	30	20	HBED	
N#Cc1ccc(N2CC[C@H](N[C@@H]3CS(=O)(=O)C[C@@H]3N3CCOCC3)C2=O)cc1	1473264609	VPFIZLHDNSEOQE-KSZLIROESA-N	404.492	-0.249	30	20	HBED	
COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1	1479071372	QHEYNJVUIZDRNX-STQMWFEESA-N	405.459	-0.502	30	20	HBED	
NC(=O)[C@@H](N)CCC(=O)N1CCO[C@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1	1779137151	IDGBDQQBTHNKLZ-HHCONYAKSA-N	405.455	-0.879	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C1(C#N)CC1)C2	1779558739	VQPHDLXPCTVTBW-RZQQEMMASA-N	406.483	-0.045	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(CCN(C(=O)c3cc(CO)on3)C2)C1	1780393190	SAOMORNBUKNXJX-LJQANCHMSA-N	405.455	-0.108	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](C(=O)N2CC[C@@]3(CN(C(=O)CC#N)CCO3)C2)[C@@H](O)C1	1781111171	CDIJJPVOYUBGRO-AUSJPIAWSA-N	422.482	-0.042	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@@]2(CN(C(=O)CCN3C(=O)C=CC3=O)CCO2)C1	1781392657	DEEDFSINUZJXPU-FOIQADDNSA-N	420.466	-0.068	30	20	HBED	
CC(=O)N1CCN(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC4CC4)C[C@@H]32)CC1	1788245510	SOJPKWWICNCXGT-UFYCRDLUSA-N	416.522	-0.456	30	20	HBED	
N#CC1(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2cc3n(n2)CCCNC3=O)CC1	1797323130	IYIFOKMUYMXIKW-YWVIFJGQSA-N	412.450	-0.476	30	20	HBED	
C[C@@H](Cn1cncn1)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1797898925	YZURMYBRKYYKQT-PIJUKDEPSA-N	417.514	-0.025	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@@H]2CCCS2(=O)=O)c1	1800392596	GSINPFVRRFNCNO-XRGAULLZSA-N	406.464	-0.333	30	20	HBED	
COC(=O)C1(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C(C)(C)NCCC#N)C3)CC1	1800553585	FMELIASZVAGDKQ-QDMKHBRRSA-N	406.483	-0.189	30	20	HBED	
N#CCCC(=O)NC1CCN(C2CCN(C(=O)[C@H](O)N3CCOCC3)CC2)CC1	1834604623	GYGWUSVGOGYUOV-FQEVSTJZSA-N	407.515	-0.488	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1nc[nH]n1)CCO2	1836350727	OBACASUMTAEUDY-SFHVURJKSA-N	407.427	-0.616	30	20	HBED	
CC[C@@H](NC(N)=O)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838736058	HLUUNAKHAMAAHT-AUUYWEPGSA-N	418.454	-0.597	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](COC)NC(C)=O)C2)C1	1839843251	VMUGATNPNLFFPR-RIFZZMRRSA-N	411.499	-0.194	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)CCOc3ccccc3)C2)C1	1840041346	HMAFRXDBJFFKQD-OAQYLSRUSA-N	416.430	0.000	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccncc3Cl)C2)C1	1840042272	KFVAHVAHBPNUMN-SFHVURJKSA-N	407.810	-0.107	30	20	HBED	
C[C@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C#Cc3ccccc3)C2)C1)n1cnnn1	1840475793	LOIGRKDGBDZWJZ-DYESRHJHSA-N	424.461	-0.258	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840813716	QFQCKQGOVDISAM-IFXJQAMLSA-N	407.471	-0.416	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC2(CCCN2C(=O)CNCP(=O)(O)O)C1	1842874861	ZUVHVFYTQOJCGV-UHFFFAOYSA-N	403.372	-0.576	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NCc1cccnc1N1CCC(C(N)=O)CC1	410132557	XBFFEZVATHRGQM-UHFFFAOYSA-N	424.527	-0.020	30	20	HBED	
N#Cc1cc(F)ccc1S(=O)(=O)N[C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	444038954	QYHFWPLEOKZHOZ-UONOGXRCSA-N	403.457	-0.527	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(c2cnn(C)c2)C(=O)C1	482855195	HGDLRWDQZUCXES-ZDUSSCGKSA-N	416.463	-0.166	30	20	HBED	
C=CCNS(=O)(=O)c1cccc(C(=O)NCC(=O)NCCN2CCOCC2)c1	521913075	BHMUHYUQMNYMOG-UHFFFAOYSA-N	410.496	-0.671	30	20	HBED	
CCOC(=O)CNC(=O)[C@@H]1COCCN1S(=O)(=O)Cc1cc(C#N)ccc1F	546173807	ZCZFVEIRKVRVGH-HNNXBMFYSA-N	413.427	-0.093	30	20	HBED	
COc1cc(C#N)ccc1OCCN1CCN(C(=O)C(=O)N2CCOCC2)CC1	610132272	MAUDRLUOYKBTEC-UHFFFAOYSA-N	402.451	-0.051	30	20	HBED	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CN2CCN(CCC#N)CC2)CC1	611175784	SBOZRULIWPHIGG-UHFFFAOYSA-N	424.527	-0.344	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CNC(=O)NCc2ccc([N+](=O)[O-])cc2)CC1	728530897	YDCAKBSCGIEMHH-UHFFFAOYSA-N	416.438	-0.712	30	20	HBED	
C#CCNC(=O)CN1CCN([C@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)CC1	728570832	NXJQFMUXKXJYRD-IAGOWNOFSA-N	400.479	-0.302	30	20	HBED	
CC[C@@H](C#N)Oc1cc(CNC(=O)C(=O)NC[C@H](C)S(N)(=O)=O)ccc1OC	781967795	OCFGSQRGTOYPGS-AAEUAGOBSA-N	412.468	-0.214	30	20	HBED	
Cn1ccc(N2CCC[C@H](NC(=O)C(=O)NCCNc3ncccc3C#N)C2=O)n1	787755196	JOUYZFLILHRXIN-AWEZNQCLSA-N	410.438	-0.473	30	20	HBED	
C=CCn1c(S)nc2cc(C(=O)NCCNS(=O)(=O)N(C)C)ccc2c1=O	816590053	QDHMIHLKXFRGGN-UHFFFAOYSA-N	411.509	-0.003	30	20	HBED	
C=CCn1cc(C(=O)N2CCC(O)(CNC(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)CC2)nn1	1074592158	FNVUZSRARIFFNJ-VUBIOHBQSA-N	401.467	-0.029	30	20	HBED	
N#C[C@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2(O)CCOCC2)CCO1	1316541025	QUSYPSURUIGYSX-KGLIPLIRSA-N	411.484	-0.550	30	20	HBED	
CCOCc1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1CC(=O)N1CCOCC1	1616924930	UXLILVKDCFEORK-MRXNPFEDSA-N	403.487	-0.150	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2CC[C@@]3(CN(C(=O)CC[C@@H](N)C(N)=O)CCO3)C2)c1	1782056769	KSWUJHSTWJLGPF-DYESRHJHSA-N	413.478	-0.097	30	20	HBED	
O=C1C[C@H](C(=O)N2CC[C@]3(CN(C(=O)/C=N/O[C@H]4CCCCO4)CCO3)C2)CCN1	1784036195	QEHGHVOIGFQKIS-NBZZIJTRSA-N	422.482	-0.129	30	20	HBED	
C=CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3C(=O)C=CC3=O)C[C@@H]21	1784505832	XHBLCXKUEXOCIK-UGUYLWEFSA-N	405.451	-0.518	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CSc3nc[nH]n3)[C@H]2C1	1791555433	ZYPIKTXVOMRVRU-AJNGGQMLSA-N	407.496	-0.085	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C[C@H]4NC(=O)NC4=O)C[C@@H]32)CCC1	1792139079	OJHPOXBUJOSMDU-FQUUOJAGSA-N	403.439	-0.742	30	20	HBED	
COc1cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C(C)(C)NCCC#N)C3)n(C)n1	1794343544	XJKQQZQMPLATRX-XOIINTDNSA-N	418.498	-0.086	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCC#N	1795418339	GEXADXYMZKCOPM-FQLMCAECSA-N	410.471	-0.235	30	20	HBED	
O=C(O)C#CC(=O)N[C@H]1CCc2nc(NC(=O)CCN3CCOC3=O)sc2C1	1818697342	ZMQYOYARQPRTHE-JTQLQIEISA-N	406.420	-0.015	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4nccnc4C(N)=O)C3)C2)C1	1829669693	CQXPPKNFSBHTTR-FQEVSTJZSA-N	415.450	-0.388	30	20	HBED	
CC[C@@H](O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1830521789	WMCDBXMFDYHVCA-DYESRHJHSA-N	408.495	-0.088	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@@]2(COCCN(C(=O)c3cnc(O)nc3O)C2)C1	1831215622	PDSCKZFKJKVDTI-IBGZPJMESA-N	402.407	-0.629	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccc(C)n3)C2)C1	1831387340	OYMPHMYULPIXLU-XLIONFOSSA-N	404.467	-0.314	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCCC3=O)C2)C1	1831391210	KCKQPRSMNDNYCH-OXJNMPFZSA-N	407.467	-0.897	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](S)C(C)C)CCO2	1831488254	WHIAYZCEKMKSOC-DEYYWGMASA-N	416.544	-0.156	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)c3ccc(O)nn3)CC2)CC1	1834071928	RDGCLJHFBBQRRM-UHFFFAOYSA-N	401.423	-0.545	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)CCc4nc(N)n[nH]4)CCO3)C2)CCC1	1837278806	KCYNWGVYPYJBQD-LJQANCHMSA-N	417.470	-0.530	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1839842382	UEHSYJKPNGQWER-KUHUBIRLSA-N	406.487	-0.012	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CNc4ccccc43)C2)C1	1840041878	MJSBIXQWXOAODJ-KKSFZXQISA-N	413.430	-0.260	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(CCCN2C(=O)CNC(N)=O)C1	1847108300	GMFITJVCALIWGY-CYBMUJFWSA-N	407.471	-0.225	30	20	HBED	
Cn1c(N2CCN(Cc3nc(N)c4ccccc4n3)CC2)c(C#N)c(=O)n(C)c1=O	14323279	VACHIEHVIYELJV-UHFFFAOYSA-N	406.450	-0.197	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(CC(=O)NC2CC2)CC1	410223573	KIGCOXRCWPOQNF-AWEZNQCLSA-N	419.507	-0.352	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2ccnn2CC)c1=O	532799904	LGNDBGWBCSPMDZ-UHFFFAOYSA-N	401.492	-0.056	30	20	HBED	
CCNS(=O)(=O)[C@H]1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)C1	538913464	ZUKWIQHSQBVGBE-DOMZBBRYSA-N	414.509	-0.235	30	20	HBED	
Cn1c(=C(C#N)C(=O)[C@H]2CCOC2)sc(=Cc2ccc(S(C)(=O)=O)cc2)c1=O	548290409	DUKRISRRYWVHQN-ZDUSSCGKSA-N	418.496	-0.041	30	20	HBED	
COC(=O)c1cn(CCNC(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)nn1	557174507	ZELWJKOUTRKQQW-LLVKDONJSA-N	406.424	-0.580	30	20	HBED	
COC(=O)c1cnn(C)c1NC(=O)C(=O)N1CCN(c2nccnc2C#N)C[C@@H]1C	559697217	YDZMRJIOGBHPLH-NSHDSACASA-N	412.410	-0.456	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCCN2C[C@@H](C)C[C@@H](C)C2)CC1	559793340	MYCGTPPXFCMQAQ-HDICACEKSA-N	407.559	-0.083	30	20	HBED	
N#Cc1ncn(CC(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)n1	582717472	UIKKFWACXDZMIO-UHFFFAOYSA-N	418.464	-0.312	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)Nc2ccc(N3CCNC(=O)C3)nc2)c1	583410361	JAWKXUHTHNNEPP-UHFFFAOYSA-N	414.447	-0.194	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cnn(C[C@H]3CCCO3)c2)CC1	675598638	NEEUCZKVOOFDSK-MRXNPFEDSA-N	404.471	-0.553	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)CC1	728536274	RJCUMNMHQXHXJB-UHFFFAOYSA-N	401.423	-0.392	30	20	HBED	
O=C(NCCN/C(O)=C1/N=CC=CC1=O)NC[C@@H](O)COc1ccc2c(c1)OCO2	732468264	JHIGOXREBVBOES-NUMWXTGKSA-N	418.406	-0.019	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1CCCO1	773795476	JDTOLPBASJPEGX-IAGOWNOFSA-N	421.475	-0.057	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCCN(S(C)(=O)=O)CC1)c1cc[nH]n1	789953076	OUVVXOOCRYLROW-UHFFFAOYSA-N	401.445	-0.813	30	20	HBED	
COCCn1c(=C(C#N)C(=O)NCc2ccco2)sc(=Cc2cnn(C)c2)c1=O	838244770	ZUUCNGWRXNPPNU-UHFFFAOYSA-N	413.459	-0.298	30	20	HBED	
N#CCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)NCC(=O)N2CCCC2)cc1	856694240	PESROKSTMABKCW-UHFFFAOYSA-N	422.463	-0.226	30	20	HBED	
CN1CCN(CCn2c([C@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)CC1(C)C	1696884659	XCGBDZFFTCVYGZ-JKSUJKDBSA-N	416.530	-0.016	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCO[C@]2(CCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1779103889	CXOFPPFQHZZXJL-QUXGOIKBSA-N	417.484	-0.610	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(CN(C(=O)CN3CCOC3=O)CCO2)C1	1781264274	RWBVOSYZUKKUOK-LJQANCHMSA-N	409.439	-0.222	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)Cn3ccncc3=O)C2)C1	1782662705	WOFXSYCUFHMBBW-YWZLYKJASA-N	404.467	-0.354	30	20	HBED	
Cn1ncc(C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)c1C(F)(F)F	1783557733	QHXIMAJYAXSGAQ-INIZCTEOSA-N	414.340	-0.030	30	20	HBED	
CC(C)[C@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)C[C@@H]21	1784533669	BTBKSKKVFNVDBC-CXOVXGEYSA-N	412.512	-0.481	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](O)N3CCOCC3)[C@H]2C1	1788656271	PMFHKZYMSSXXBF-JKQORVJESA-N	417.453	-0.172	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)COc3cccnn3)[C@H]2C1	1791598041	KGEXOJBQUYWCQX-QZWWFDLISA-N	402.451	-0.127	30	20	HBED	
Cc1cn(CC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)[C@@H](C)S)C[C@@H]32)c(=O)nc1O	1792132515	XGOMIGMLGZLSOK-RFGFWPKPSA-N	410.496	-0.445	30	20	HBED	
Cn1ncnc1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1(O)CCCCC1	1797781617	XDGHNVSIJWDIKT-SCAQPMJSSA-N	401.467	-0.283	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#Cc1ccccc1)C2	1797966150	ROOZVQNRSPLJBL-JTJHWIPRSA-N	413.474	-0.221	30	20	HBED	
N#Cc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C[C@@H]2NC(=O)NC2=O)C3)cc1	1798921030	XZFLMADDCLICJF-IVSAIRAKSA-N	411.418	-0.640	30	20	HBED	
NC(=O)c1ncccc1C(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1804817954	ZDQBLHLJIKOXBM-LIRRHRJNSA-N	421.413	-0.017	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](O)[C@H](C)CC)C2)C1	1829762317	DECDKBZYBBZYPG-UFYVJBOISA-N	423.510	-0.292	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CS(=O)(=O)CC)CCO2)C1	1831332963	RABUCPUGZLFQDV-MAUKXSAKSA-N	418.512	-0.531	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3n[nH]c(C)c3F)C2)C1	1831392060	ZHIBCZPTAXAIQL-KUHUBIRLSA-N	408.430	-0.034	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](C)CC(N)=O)CCO2)C1	1831608950	IWVXPPBPXDYKNZ-QMTMVMCOSA-N	412.487	-0.245	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835347643	ASSPXGQNMZUJQX-MJGOQNOKSA-N	409.439	-0.638	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCNC3=N)CCO2)C1	1835640329	PUPAZUKKUDJLMA-KRWDZBQOSA-N	415.441	-0.506	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cccn3)C2)C1	1835674027	CWZJFJYATLZUMH-HXUWFJFHSA-N	418.498	-0.379	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc4nccn4c3)C2)C1	1840042813	PBRYCYBPCAWKNU-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
CCN(CC)C[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044832	ZTBXTQIUTQONRG-OXQOHEQNSA-N	409.483	-0.491	30	20	HBED	
CCS(=O)(=O)N1CC(CNC(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)C1	439956763	JCMGNJKUKLMKHX-GFCCVEGCSA-N	414.509	-0.377	30	20	HBED	
CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1c(F)cc(C#N)cc1F	467143445	FFYOYSCKSVCWJF-SNVBAGLBSA-N	407.420	-0.240	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCc3nnc4n3CCCC4)CC2)c1C#N	551809106	YYYWFCQMZGDUQF-UHFFFAOYSA-N	411.470	-0.507	30	20	HBED	
Cc1cc(NC(=O)CN2CCN(C(=O)C(=O)NCc3cccc(C#N)c3)CC2)no1	559716403	KYZHIFYBKDRFFN-UHFFFAOYSA-N	410.434	0.254	30	20	HBED	
COC(=O)c1cn([C@@H]2CCN(C(=O)CNS(=O)(=O)c3ccc(C#N)cc3)C2)nn1	562192868	FOTVIJDJOIDSIL-CYBMUJFWSA-N	418.435	-0.312	30	20	HBED	
Cc1nsc(N2CCN([C@@H](C)C(=O)c3c(N)n(C)c(=O)n(C)c3=O)CC2)c1C#N	564615147	RSPJMXGPWPAUPE-NSHDSACASA-N	417.495	-0.304	30	20	HBED	
CN(C)CC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1	603635047	QODHTJZBDBGFOK-UHFFFAOYSA-N	407.496	-0.589	30	20	HBED	
COc1ccc(CN2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1C#N	610994577	HQAVPESYLRNFSI-KRWDZBQOSA-N	406.508	-0.012	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC1CC(NS(C)(=O)=O)C1	619777652	RNNSWPFWFGLSIH-QFWMXSHPSA-N	400.482	-0.579	30	20	HBED	
N#Cc1cccc(CNC(=O)COC(=O)C2=NC=CN3CCS(=O)(=O)N=C23)c1	746537514	GJLSJLHLTJAQFL-UHFFFAOYSA-N	401.404	-0.313	30	20	HBED	
COCCN(C(=O)CON=C(N)c1ccc2c(c1)CCO2)[C@H]1CCS(=O)(=O)C1	753830519	SRWYVKBRDMSIGG-HNNXBMFYSA-N	411.480	-0.080	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2sccc2OC)c(=O)n1CCOC	765144350	JBFZTKVAGIKHHJ-UHFFFAOYSA-N	423.516	-0.108	30	20	HBED	
CN(C)c1nc(Cl)c(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)s1	771897459	NDZQZHJXIPSWQK-UHFFFAOYSA-N	406.877	-0.428	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C3=CN4CCS(=O)(=O)N=C4C=C3)CC2)c1C#N	788475557	DWMZXGNCCOEISA-UHFFFAOYSA-N	415.479	-0.254	30	20	HBED	
COCCN1C(=O)/C(=C/NN=C2NS(=O)(=O)c3ccccc32)C(=O)NC1=S	914595697	JCOAFLDAJHSYJV-CSKARUKUSA-N	409.449	-0.997	30	20	HBED	
CNC(=O)[C@@H]1CN(c2nnc(-c3cccc(C#N)c3)n2C[C@]2(O)CCOC2)CCO1	1748210052	HKFAUGZCHGVDQK-OXJNMPFZSA-N	412.450	-0.081	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)CN(C)C(=O)C(=O)O)C2)C1	1782751004	AKRAVNYVQWJFEC-ACJLOTCBSA-N	412.443	-0.840	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@@]2(CCN(C(=O)CN(CCO)CCO)C2)C1	1783255518	BSXIDESAXRUNDH-SJLPKXTDSA-N	403.545	-0.943	30	20	HBED	
COC(=O)[C@@H]1CCC[C@H](C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)C1	1783567556	RZXWEHIUJGSDTR-MDOVXXIYSA-N	406.435	-0.116	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](N)CCC(N)=O)C[C@@H]21	1789955702	QQEQHMPZRUTXFT-QXKUPLGCSA-N	411.503	-0.640	30	20	HBED	
Cc1nn(C)c(C)c1CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21	1791637995	MGBFVMACUWDNMA-XIRDDKMYSA-N	402.451	-0.353	30	20	HBED	
C=CCOCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCN(C)CC1)C2	1793350146	QFVOBDILEFEBQU-RMFSNUHRSA-N	408.543	-0.194	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN1CCS(=O)(=O)CC1	1794089035	YQMWPAIZNUQLTI-WCXIOVBPSA-N	413.540	-0.054	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)c2cccc(=O)n2O)[C@H]1c1cccnc1	1812873621	CTWUBIGPDKTNSY-LIRRHRJNSA-N	410.386	-0.112	30	20	HBED	
CC(=O)NC(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1831475671	QEJSRRLSOVCYSF-HXUWFJFHSA-N	417.466	-0.129	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C(=O)c3ccco3)CCO2)C1	1832657752	LOFRLQXJHRSRFM-YWZLYKJASA-N	404.419	-0.043	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CNC(=O)c3cccnc3)CCO2)C1	1832731253	BYKFAZHLDLDBNH-AUUYWEPGSA-N	422.507	-0.414	30	20	HBED	
Cc1nc(C(=O)N2CCO[C@]3(COCCN(C(=O)CCC#N)C3)C2)c(=O)[nH]c1C	1833386807	LGMPWZDKMIHXLT-IBGZPJMESA-N	403.439	-0.239	30	20	HBED	
C[C@H](S)C(=O)N1CCC(OC2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)CC2)CC1	1837117355	KWTMPBOXSTXRET-FZMZJTMJSA-N	412.512	-0.099	30	20	HBED	
C[C@H](Cn1cncn1)C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1837640903	BSQSUEWQBVSEEG-DNVCBOLYSA-N	402.455	-0.326	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1)n1ccnn1	1839713144	VCIZOKCNUOTUGQ-KXBFYZLASA-N	402.455	-0.011	30	20	HBED	
CC(=O)NCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)ON=C(C)C)C2)C1	1839885715	NJWFTNXFMXNEED-DNVCBOLYSA-N	412.487	-0.230	30	20	HBED	
Cc1nc(F)ccc1C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840042527	ZKWICVSBUZUGKT-IBGZPJMESA-N	405.382	-0.313	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(CO)c(F)c3)C2)C1	1840045221	YBLNPEJZJCWIQT-HXUWFJFHSA-N	420.393	-0.524	30	20	HBED	
C=CCSCC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CN1CCS(=O)(=O)CC1	1848061500	CFIXOOJHDMCUQE-GJZGRUSLSA-N	401.554	-0.162	30	20	HBED	
C#CCNC(=O)COC(=O)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1	104975312	RAVSBFDCDXVKOX-GFCCVEGCSA-N	419.253	-0.619	30	20	HBED	
CCN(CCC#N)S(=O)(=O)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1	409590386	BLUDPYANLGMNPT-GJZGRUSLSA-N	423.561	-0.562	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)C(=O)N1CCN(CC(=O)Nc2cc(C)on2)CC1	430414391	MPBCBAMNFWLGIE-QAPCUYQASA-N	419.482	0.163	30	20	HBED	
C=CCOC[C@H](NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1N=CNN12)C(=O)OC	481790081	RBTBRYWKHFIWEN-NSHDSACASA-N	407.408	-0.428	30	20	HBED	
CC(C)[C@H](CN(C)S(=O)(=O)N(C)CCC#N)NS(=O)(=O)N(C)CCC#N	486617713	TWGHMBKKTWOJNI-AWEZNQCLSA-N	408.550	-0.287	30	20	HBED	
C=CCn1c([C@H]2CCOC2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1	508802470	QORJYKXYYIOZLL-HNNXBMFYSA-N	404.471	-0.525	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)C(=O)N3CCC[C@H]4C(=O)NC[C@H]43)C2=O)cc1	516109302	ACRCXIWFBYDPJB-BRWVUGGUSA-N	409.446	-0.488	30	20	HBED	
COC(=O)CN(C)C(=O)CCN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	533480295	KEPIVMNHPATRMK-UHFFFAOYSA-N	408.480	-0.114	30	20	HBED	
COc1ccccc1C=c1sc(=C(C#N)C(=O)[C@@H]2CCOC2)n(CC(N)=O)c1=O	547962501	FHIOSSDSLUMSCR-CYBMUJFWSA-N	413.455	-0.488	30	20	HBED	
CNC(=O)C[C@H]1S/C(=N/Cc2ccc(S(N)(=O)=O)cc2)N(CCOC)C1=O	726402597	GVUYRLZDDVTOFC-OOESYIKTSA-N	414.509	-0.084	30	20	HBED	
Cc1ccc(F)c(C=c2sc(=C(C#N)C#N)n(CCNS(C)(=O)=O)c2=O)c1	735068940	MPYHGQVUKGLFQS-UHFFFAOYSA-N	406.464	-0.067	30	20	HBED	
N#Cc1ccc(NCCNC(=O)C(=O)NC[C@@]2(N3CCOCC3)CCSC2)nc1	793872993	VBGABJXONGNIBU-IBGZPJMESA-N	418.523	-0.195	30	20	HBED	
N#Cc1c[nH]c(=O)n(CC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)c1=O	1559428582	NZSLCSQTPGMSDH-GFCCVEGCSA-N	408.461	-0.314	30	20	HBED	
N#Cc1cc(F)ccc1CS(=O)(=O)N[C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	1661176204	YIHCQSQTGQFTBC-JKSUJKDBSA-N	417.484	-0.385	30	20	HBED	
Cc1ccn2c(=O)c(C(=O)N3CC[C@@]4(CN(C(=O)C#CC(=O)O)CCO4)C3)cnc2c1	1777997228	RICJDOISAIHAFH-OAQYLSRUSA-N	424.413	-0.466	30	20	HBED	
COC(=O)c1ccc(CC(=O)N2CC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)s1	1780898270	AQOVLPRAHFUGTB-IBGZPJMESA-N	420.443	-0.005	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CC[C@]3(CN(C(=O)CC[C@H](N)C(N)=O)CCO3)C2)c1	1781961592	IZJKEMODWYHDFT-JXFKEZNVSA-N	417.441	-0.266	30	20	HBED	
C=CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3ccncc3=O)C[C@@H]21	1784504494	GWOILVZSADVKLU-QZWWFDLISA-N	404.467	-0.186	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(CCN(C(=O)CCn3ccnn3)C2)C1	1784535799	YCQJEQOHEIAIKN-ORTNRGLGSA-N	403.487	-0.030	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CC[C@@H](N)C(N)=O)C[C@@H]21	1789955273	HPSJDGJXRSJWRC-GVRJEKJASA-N	411.503	-0.640	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(-n4ccnc4)ccn3)C[C@@H]21	1791079073	ZMDPDQXYQFJKSM-ZVZYQTTQSA-N	423.429	-0.051	30	20	HBED	
C=CCSCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1C(=O)C=CC1=O)C2	1793818923	IMNHROYRTHBEKQ-HBCWATKFSA-N	407.492	-0.190	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnn(-c2cccnc2)c1	1794445436	CMGXAHLICYVXFJ-CCWDJLKJSA-N	409.402	-0.442	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795598628	OEZGFGHZDYFHAN-XGUBFFRZSA-N	408.503	-0.695	30	20	HBED	
Cn1ccc(=O)cc1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795599396	AOFKZBSFHJXJHO-JLVBRIDZSA-N	415.494	-0.130	30	20	HBED	
CC(=O)N(C)CCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@@H]1CCCCO1	1797808265	ABYLHYUSTSGWRY-VLJRAPOPSA-N	424.498	-0.027	30	20	HBED	
CNC(=S)NCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)ON=C(C)C	1799394206	AXHFWLIFSKNGAS-HGTKMLMNSA-N	413.544	-0.139	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1CCCS1(=O)=O	1800391564	ACTUZIBISUXJMN-QMHWVQJVSA-N	415.512	-0.046	30	20	HBED	
N#CC1(C(=O)Nc2nc3c(s2)C[C@H](NC(=O)C[C@H]2NC(=O)NC2=O)CC3)CC1	1814464823	PYQSZYRAZKHQIO-PSASIEDQSA-N	402.436	-0.043	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CCC(=O)NC3)CCO2)C1	1829947321	YCFZIGXGQSIRQN-JXXFODFXSA-N	407.467	-0.993	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3nc[nH]c3[N+](=O)[O-])C2)C1	1831393517	NCUFFVHOVCMBIB-FZKQIMNGSA-N	421.410	-0.574	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCCCC3=O)C2)C1	1831402228	RDVCSFXWQFKWAD-UWJYYQICSA-N	421.494	-0.506	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](CC)NC(C)=O)C2)C1	1831420119	RSCFQPBGDGCJIV-SYNHAJSKSA-N	411.499	-0.051	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)CC(N)=O)CCO2	1831599110	XZKUTIZCDFGNOK-JXFKEZNVSA-N	411.499	-0.063	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@H]2CCC(=O)N2)CCO3)c1	1835307658	HDIKKFZNUVRETG-UTKZUKDTSA-N	412.446	-0.093	30	20	HBED	
CNC(=S)NCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835344428	CWTBBXQFKFFYRJ-SFHVURJKSA-N	409.512	-0.769	30	20	HBED	
O=C(NCC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3CC3)C2)C1)c1ccco1	1836124515	JESRJEAGZWBJGH-OAQYLSRUSA-N	415.446	-0.121	30	20	HBED	
CC(=O)N(C)CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1838732673	ZDYRAMHAKQPBFM-FQEVSTJZSA-N	417.466	-0.175	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@@H]2CNC(=O)C2)CCO3)cc1	1839872395	KXWIOYSEDAJNCP-UWJYYQICSA-N	412.446	-0.236	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(Cl)cnc3O)C2)C1	1840040534	PVAPQENDGDYUDO-SFHVURJKSA-N	423.809	-0.401	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(S(=O)(=O)CCO)cc2C)C1=O	428424047	SFVAUCDHGGLTHZ-UHFFFAOYSA-N	409.420	-0.324	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N(C)C[C@H](O)CN1CCOCC1	497033150	CRIBRGKTYRKZNJ-ZBFHGGJFSA-N	410.496	-0.623	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccccc2OCCO)CC1	506167264	BUAAOCDODCHVIU-UHFFFAOYSA-N	404.467	-0.880	30	20	HBED	
CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	517803454	TUTPQRFZZFMQCH-HNNXBMFYSA-N	421.479	-0.655	30	20	HBED	
CNC(=O)[C@H]1CN(C(=O)C(=O)N[C@H]2CCCN(c3ccc(C#N)cc3F)C2)CCO1	554151797	SZCFBNBDYRHJHF-WMLDXEAASA-N	417.441	-0.244	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)C2CCN(c3ccc4nncn4n3)CC2)CC1	728533402	HZSKVXKVBFCWDY-UHFFFAOYSA-N	410.482	-0.766	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)NCCOCCO)c1	737233101	KYAWHBKOWNXIAX-HKWRFOASSA-N	412.468	-0.437	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@@]2(O)CCOC2)cc1	755089918	PFTABYWNEQBWPH-IGCAKMCNSA-N	424.479	-0.295	30	20	HBED	
N#CC1(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)CCC1	784206233	YRGCDFFNFHZUBF-UHFFFAOYSA-N	420.447	-0.474	30	20	HBED	
COCC#CCN1CCOC[C@@H]1c1n[nH]c(CNC(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)n1	1130849708	PBNWEAHQFLHRSR-IDUQQSTBSA-N	401.467	-0.133	30	20	HBED	
COc1cc(C#N)ccc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc[nH]n2)CC1	1463820975	VILUMNRTOLNDRZ-UHFFFAOYSA-N	411.465	-0.015	30	20	HBED	
CC(C)OCCCNC(=O)[C@H](C#N)C(=O)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1	1516637398	NAIQNMTYTDDIFS-RBSFLKMASA-N	413.496	-0.338	30	20	HBED	
N#Cc1ccc(N2CC[C@H](N3CCN([C@@H]4CS(=O)(=O)C[C@H]4O)CC3)C2=O)cc1	1657881288	WDGDEHOMONPPFM-RCCFBDPRSA-N	404.492	-0.561	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1CC(=O)NCC(F)F	1706622252	OAJMZJIRFZGSLQ-ZDUSSCGKSA-N	424.456	-0.026	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@]2(CN(C(=O)Cn3ccncc3=O)CCO2)C1	1781397928	GZBCSWPYASPQTB-BEFAXECRSA-N	405.455	-0.126	30	20	HBED	
C=CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCS(C)(=O)=O)C[C@@H]21	1784505616	SEILYUGTILXLGI-VGWMRTNUSA-N	402.513	-0.008	30	20	HBED	
CN(CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21)C(=O)OC(C)(C)C	1786625149	DXJZOEUZRILDQJ-KKUMJFAQSA-N	423.466	-0.079	30	20	HBED	
CN[C@@H](CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](S)C(C)C)C[C@@H]21)C(=O)O	1786893725	MIGOSRPKNBVGIP-SMSYFYOWSA-N	401.529	-0.017	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1ccccc1=O	1795774920	OVANMCGWJNVPSG-CWPLJXCYSA-N	417.462	-0.053	30	20	HBED	
CN1CCN(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2cc(C#N)c[nH]2)C3)CC1	1797236809	VMDQRROXQPNHIG-HGKCTWBKSA-N	400.483	-0.663	30	20	HBED	
COc1ccc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@H](C)NC=O)C3)c(C#N)c1	1799238540	JHZJQTURRHZYHV-NYYTWLDWSA-N	414.462	-0.167	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CCc2c(C(=O)OCC)ncn2C1	1800326130	HVYHSJOKBRBBSG-AFIMGQEJSA-N	414.462	-0.155	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C)nn1-c1cccc(=O)n1C)C2	1800451982	RNYGNVQJXGNARZ-YVWYUNDQSA-N	409.446	-0.284	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](O)[C@H](C)CC)C2)C1	1829762316	DECDKBZYBBZYPG-ONUPVFOFSA-N	423.510	-0.292	30	20	HBED	
CC(C)[C@H](O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1830864337	REKYZRKMCQTYFW-JXFKEZNVSA-N	410.515	-0.258	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCN1CCOCC1)CCO2	1835449649	MYLINMQCVCGEKU-NRFANRHFSA-N	407.511	-0.031	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)COCCO)CCO2)C1	1839196269	LLJXGWCDWDZZGX-MAUKXSAKSA-N	401.460	-0.747	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3c(=O)n(C)c4ccccc43)C2)C1	1839808729	ZDTRSAOMGIGDGZ-NRFANRHFSA-N	412.446	-0.570	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840814234	WCTROVBSNMJSSH-IFXJQAMLSA-N	424.454	-0.799	30	20	HBED	
C[C@H]1CCC[C@@H](NC(=O)CN2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)C1	301212921	VZVFELHOVYQJOB-LSDHHAIUSA-N	402.499	-0.227	30	20	HBED	
CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1Cc1cccc(C#N)c1	476009950	TUTLDOUVHLYMPO-SJORKVTESA-N	411.462	-0.098	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N(Cc2cccnc2)[C@@H]2CCS(=O)(=O)C2)C1=O	522924070	TUYQWCWWNLEHSD-CQSZACIVSA-N	420.447	-0.426	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CCN(C(=O)CN3CCCC3)CC2)n(CCC#N)n1	532598716	VIRQGNDHRFJCBK-UHFFFAOYSA-N	401.471	-0.190	30	20	HBED	
COC(=O)C[C@H]1C(=O)NCCN1CC(=O)N1CCN([C@@H](C#N)c2cccs2)CC1	537260407	UUKMWSSZVXAHNN-GJZGRUSLSA-N	419.507	-0.180	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccsc2)c(=O)n1CC(=O)N(C)C	604269896	HTGOGTUBIOOFAQ-UHFFFAOYSA-N	420.516	-0.675	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cccc(C(=O)NCC=C)c2)CC1	728590284	ZWQOTHHDSFOASI-UHFFFAOYSA-N	404.492	-0.342	30	20	HBED	
C#CCOc1ccc(F)cc1NC(=O)C(=O)NCCS(=O)(=O)N1CCOCC1	743901543	JHBTURPANKZSFK-UHFFFAOYSA-N	413.427	-0.446	30	20	HBED	
C#CCN(CC#CC)C(=O)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)nc1	784923348	NKNLNZQXZQCYNW-UHFFFAOYSA-N	417.491	-0.413	30	20	HBED	
O=C1CN(C(=O)COC(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CCN1	800763846	XRNQWXVCTWEPEJ-UHFFFAOYSA-N	408.436	-0.993	30	20	HBED	
N#C[C@H](C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)C(=O)N1CCCC1	916869730	OYZHHZUDKWYOOV-OAHLLOKOSA-N	404.448	-0.248	30	20	HBED	
COc1ccc(CNC(=O)[C@H](C#N)C(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1	917035099	BONFROUGTKQFFS-CQSZACIVSA-N	424.417	-0.532	30	20	HBED	
CCN1CC[C@H](Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCO[C@@H](C#N)C2)C1	1728563447	DLNHAJYJXHEKHS-ILXRZTDVSA-N	411.532	-0.041	30	20	HBED	
NC(=O)[C@@H](N)CCC(=O)N1CCO[C@@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1779064757	NJEJRTVZJHPSLA-HRAATJIYSA-N	420.510	-0.892	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3nccn3C)C[C@@H]21	1783530107	GIMVLSCAZLHEIN-PVPAMPSESA-N	401.467	-0.128	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CNC(=S)NCC)C[C@@H]21	1784483431	XVQFVRGMFWRCBT-UGUYLWEFSA-N	410.540	-0.512	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CC#N)C[C@@H]21	1788703296	DUWQHFHWGBDXCU-YXWQFLTLSA-N	400.439	-0.512	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](CC)NC(C)=O	1792529733	RUZXPEVFSZGFCO-SERPIPSSSA-N	406.483	-0.651	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnncc1C(=O)O)C2	1793343970	FZNAYLCMYOWULE-NFFDBFGFSA-N	402.407	-0.584	30	20	HBED	
C=CCOCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1C(=O)C=CC1=O)C2	1793348088	ARDMOXRRGZUBRZ-VPTLXERWSA-N	419.478	-0.126	30	20	HBED	
C=CCSCC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1cc(=O)n3[nH]nnc3n1)C2	1794071616	BNWAQSFLCZPTGY-ZSBIGDGJSA-N	403.468	-0.016	30	20	HBED	
CC(C)CNC(=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@@H]1CCCCO1	1797811094	HHUHRMWQSYHRMX-DDPQSPSXSA-N	424.498	-0.123	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCCC[C@@H]1c1cc(NC(=O)CN(C)C(=O)C(=O)O)n[nH]1	1821713638	ORVMVEOZYUPZLU-TZMCWYRMSA-N	419.438	-0.017	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)C3CCOCC3)C2)C1	1829765472	XNIXRCLGJBEVMO-YOXWTLATSA-N	421.494	-0.272	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(OC)nn3C)C2)C1	1831388298	WUXCQRDNAOPTBC-FOIQADDNSA-N	420.466	-0.463	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)n3cnnn3)C2)C1	1831498397	MRAHJORNRNOAIP-JKIFEVAISA-N	412.516	-0.355	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(=O)cco3)CCO2)C1	1834601283	DNWXNLXQJCWGPZ-YWZLYKJASA-N	404.419	-0.252	30	20	HBED	
CC(C)N[C@@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)C(C)C	1835902169	ZSWUHDLOGNIZDF-QUCCMNQESA-N	409.483	-0.447	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(COCCN(C(=O)C3=NNC(=O)C3)C2)C1)C(F)(F)F	1839893148	PJNMSRPEVROSGH-OAHLLOKOSA-N	404.345	-0.563	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(Cl)cn3)C2)C1	1840042371	QSRCRGIMKRNZBI-GOSISDBHSA-N	407.810	-0.107	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3nc4ccccc4o3)C2)C1	1840044368	GGNZIFZFNCNPSV-FQEVSTJZSA-N	413.386	-0.014	30	20	HBED	
C=CCC(=O)N1CCO[C@]2(COCCN(C(=O)CN3C(=O)CSC3=S)C2)C1	1840176319	HAZJNGHKNVAPPA-QGZVFWFLSA-N	413.521	-0.121	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@H](Cc2ccc(O)cc2)C(=O)OC)C1=O	498562068	IEXMCQXFCZJBCO-CYBMUJFWSA-N	403.391	-0.183	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccn(Cc3ccncc3)n2)CC1	505015955	ZXAOPDZBYAJUEK-UHFFFAOYSA-N	411.466	-0.289	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CC[C@@H](Nc3ccc([N+](=O)[O-])cn3)C2)C1=O	522923696	CNCGOXCSMUNVNG-LLVKDONJSA-N	402.367	-0.021	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@H](C)CO[C@@H]3CCOC3)CC2)c1C#N	570360472	SRJQDYPGYNJMSA-UKRRQHHQSA-N	404.471	-0.441	30	20	HBED	
CS(=O)(=O)N1CCN(CCNC(=O)N2CCN(c3cnccc3C#N)CC2)CC1	589871418	ZGVORIVTBFWCJO-UHFFFAOYSA-N	421.527	-0.638	30	20	HBED	
Cn1c(=O)ccn(CC(=O)OCC(=O)Nc2c(C#N)cnn2-c2ccccc2)c1=O	726999632	RMISWDWTOIETAV-UHFFFAOYSA-N	408.374	-0.214	30	20	HBED	
COc1cccc([C@@H](C#N)NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1OC	729426583	VBTQVADDDVUODX-GFCCVEGCSA-N	412.406	-0.168	30	20	HBED	
COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2CC[C@H]1N2C(=O)NCCN/C(O)=C1\N=CC=CC1=O	749194997	YJMHMCARFDLNQL-GNXRAGPOSA-N	420.422	-0.353	30	20	HBED	
C[C@H](NS(=O)(=O)c1cnn(C)c1)C(=O)OCC(=O)NCc1ccc(C#N)cc1	756744192	BVNAGWUKLLQLMY-LBPRGKRZSA-N	405.436	-0.182	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@@H](NC(=O)NCC2(O)CCS(=O)(=O)CC2)C1	758776694	ZCWAXUBJQZLDPL-STQMWFEESA-N	416.500	-0.016	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OCCN1CCCS1(=O)=O	773171809	FVRYYFRRQCHOOF-LBPRGKRZSA-N	401.466	-0.196	30	20	HBED	
C#CCNc1nc(NC[C@@H](O)c2cnn(C)c2)nc(NC[C@@H](O)c2cnn(C)c2)n1	804504898	TUOPSVNQNQOUKF-HUUCEWRRSA-N	412.458	-0.325	30	20	HBED	
C#CCNC(=O)C1CCN(S(=O)(=O)c2cc(C(=O)C(=O)OCC)n(C)c2)CC1	804976171	RQXWAXVSHCAHGV-UHFFFAOYSA-N	409.464	-0.079	30	20	HBED	
N#Cc1cn(CC(=O)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)c(=O)nc1O	1540440793	UKLKCZRMMMETQU-UHFFFAOYSA-N	411.418	-0.064	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)C2)C1	1778117792	PIFHFTQMSPRZBG-IBGZPJMESA-N	411.524	-0.099	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC[C@]2(CN(C(=O)[C@@H](S)C(C)C)CCO2)C1	1778780904	HPWZPIQMBYLDGQ-OGHNNQOOSA-N	403.501	-0.165	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@@]2(CN(C(=O)[C@H](O)N3CCOCC3)CCO2)C1	1783197447	KLBBMBVRSIWDHF-WMLDXEAASA-N	403.426	-0.322	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](COC)NC(C)=O)C[C@@H]21	1784484622	FCBJTSSRDFFPNA-FUJDEKNSSA-N	409.483	-0.845	30	20	HBED	
CN(C)C(=O)C(=O)N1CCO[C@]2(CCN(C(=O)COc3ccccc3C#N)C2)C1	1785378525	HPEBTBUIWQUIDB-FQEVSTJZSA-N	400.435	-0.145	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CNC(=O)C3)C[C@@H]21	1786860208	OQIMDGZABOXJLQ-VGWMRTNUSA-N	405.499	-0.616	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1nc(C)cc1C)C2	1792484183	GORZVPRZIVAEDV-OSQPQIOTSA-N	415.494	-0.052	30	20	HBED	
C#CCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CCc2nc(O)nc(O)c2C1	1794114006	QVKUSOPIMPJUSI-FLTUCWPJSA-N	414.462	-0.004	30	20	HBED	
C=CCC(F)(F)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](COC)NC(C)=O	1797971333	OCJVPSAUVLVTSG-XGUBFFRZSA-N	403.426	-0.062	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2)[S@@](=O)c1ccccc1	1800216348	OUJJNBXCDIAYDE-UWAVZDRYSA-N	418.471	-0.140	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C#N)c[nH]1)C2	1801006027	KTHZSSRNUYMZLM-JBYDNAENSA-N	404.423	-0.295	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)n1cncn1	1801355097	PLXNDJUNCUSXDH-PYUXSEGLSA-N	402.455	-0.713	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1CCc2nc(NC(=O)[C@H](O)N3CCOCC3)sc2C1	1819875970	CRBGLXRRHKTNDV-VFVRVIDISA-N	422.507	-0.256	30	20	HBED	
N#Cc1ccc(CCC(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H](N)CN)C3)C2)cc1	1829631915	MONYNWZGVILAKH-RXVVDRJESA-N	415.494	-0.767	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(=O)C1CC1)CCO2	1830591650	GBGIRIYIRPIJFM-PRPIBZDOSA-N	405.451	-0.720	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1831331968	KTECPIYISVMUNP-QGZVFWFLSA-N	401.485	-0.573	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc(OC)cn3)C2)C1	1831391349	NVNIQBWOZVVMJF-FOIQADDNSA-N	418.450	-0.407	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1831411317	OIOROTPRHZXBSY-FQEVSTJZSA-N	420.466	-0.177	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)NC1CCN(C2CCN(C(=O)CC#N)CC2)CC1	1835754467	DHCRVZUYODDITF-SFHVURJKSA-N	422.482	-0.034	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(COCCN(C(=O)c3ncc[nH]3)C2)C1	1837440915	GKJKIIUKUNNQSJ-VVJWVBNBSA-N	404.471	-0.049	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H]4CNC(=O)O4)C3)C2)c1	1838905540	LFHBEXMPMBCKHY-JXFKEZNVSA-N	414.418	-0.263	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3nc[nH]n3)C2)C1	1839174457	DDLSTHONVUYICC-SFHVURJKSA-N	407.427	-0.616	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccncc3=O)CCO2)C1	1839662511	RGPUHMXHSJSWRH-OXQOHEQNSA-N	420.466	-0.709	30	20	HBED	
CN1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)C/N=C/c4ccco4)C3)C2)C1	1840570935	POEKHSSCVYPZMK-SWHKHVPSSA-N	404.467	-0.284	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(CCCN2C(=O)CNC(N)=O)C1	1847108302	GMFITJVCALIWGY-ZDUSSCGKSA-N	407.471	-0.225	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC(S(N)(=O)=O)CC1	442951559	HPXKUBFDKBLQSH-LLVKDONJSA-N	400.482	-0.495	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)C(=O)Nc1ccc(F)cc1C#N)C2	467138217	IYAZWRSLWXYTDS-UHFFFAOYSA-N	415.385	-0.875	30	20	HBED	
CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)Cc1nc[nH]n1	471220705	OUWYOPRCWFHQLK-UHFFFAOYSA-N	403.468	-0.359	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCO[C@]3(CCSC3)C2)CC1	561923827	ZGSZKESAGLCTQS-DNVCBOLYSA-N	410.540	-0.396	30	20	HBED	
N#Cc1ccncc1N1CCN(C(=O)C(=O)Nc2cccc(S(N)(=O)=O)c2)CC1	574176715	BKLRFLASKXAWBZ-UHFFFAOYSA-N	414.447	-0.112	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H](c2ccnn2C)C(C)C)CC1	685481153	YIEZNRVQJDVWBB-MRXNPFEDSA-N	404.515	-0.278	30	20	HBED	
COc1cc(C=NNC(=S)NCC(N)=O)ccc1OCC(=O)N1CCOCC1	731929550	GCHRVLWGFIXGIF-UHFFFAOYSA-N	409.468	-0.784	30	20	HBED	
COc1cc2c(cc1OC)C(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)CC2	794523698	RKZIEOBNBFHPQS-UHFFFAOYSA-N	408.436	-0.270	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)NC1CCN(S(=O)(=O)C(F)(F)F)CC1)[C@@H]1CCCO1	807781618	JUMIVZNWUUZOLK-NEPJUHHUSA-N	411.402	-0.286	30	20	HBED	
C[C@@H](NC(=O)COC(=O)CCN/C(O)=C1\N=CC=CC1=O)C(=O)N1CCCCC1	1252074295	QNGLSMVYUZLMSE-OYLHUBKDSA-N	406.439	-0.037	30	20	HBED	
CS(=O)(=O)N1CC[C@@H](NC(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	1312628032	YNYGNOLBHNBGNM-CVEARBPZSA-N	405.480	-0.008	30	20	HBED	
C=CCn1c(Cc2noc(CCN3CCCS3(=O)=O)n2)nnc1N1CCOCC1	1320320364	LBKXPQCRFFFYDE-UHFFFAOYSA-N	423.499	-0.148	30	20	HBED	
N#Cc1c[nH]c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1=O	1459138482	UJXWCMHFLJLHIN-UHFFFAOYSA-N	421.410	-0.920	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1778855183	PESNEMFIQJIHQD-SCLBCKFNSA-N	407.475	-0.050	30	20	HBED	
C=C(C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CC[C@H](N)C(N)=O)[C@H]2C1)C(F)(F)F	1786892817	OJGAVGQKTUDXTI-CYDGBPFRSA-N	406.405	-0.323	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C(=O)O)ncn1)C2	1793340942	UFPQZTMJXFZKSE-NFFDBFGFSA-N	402.407	-0.584	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](N)Cc1cscn1)C2	1793342247	BWSBBPCQJXMPMB-QZLJAVCYSA-N	406.508	-0.359	30	20	HBED	
O=C(N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C/N=C/c1ccco1)c1cc(=O)n2[nH]nnc2n1	1798518717	SSBONCOIVATPMX-AMHMBQMMSA-N	424.421	-0.224	30	20	HBED	
C=C(C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN(C)C(=O)C(=O)O)C(F)(F)F	1800262857	BIBSQWYGNDHEKW-PEGIJTEDSA-N	407.345	-0.763	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCS(C)(=O)=O	1801531525	SMVLMUUCLLYZJZ-XOIINTDNSA-N	416.496	-0.480	30	20	HBED	
C[C@@H](S)C(=O)N1CCC2(CCCN(C(=O)c3cc(=O)n4[nH]nnc4n3)C2)CC1	1810493615	UEYDGVRZQSYMTF-LLVKDONJSA-N	405.484	-0.024	30	20	HBED	
CCNC(=S)NCC(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812333094	KKEWBFLGSMYWEW-RDTXWAMCSA-N	417.491	-0.341	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccnc(C)n3)C2)C1	1831392137	JHXBULNSFAECHP-FOIQADDNSA-N	402.451	-0.107	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc4n(n3)CCC4)C2)C1	1831396462	MQMPJGMWMQEYPP-IERDGZPVSA-N	416.478	-0.062	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3cnccn3)C2)C1	1831402755	QPKXKQQHPYBJRT-LAUBAEHRSA-N	416.478	-0.096	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)n3ccnn3)CCO2)C1	1839705703	PDHWCFLABUZGRV-FRQCXROJSA-N	407.471	-0.113	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3nc4ccccc4n(C)c3=O)C2)C1	1839807702	BFDHZOHLEPRSQA-NRFANRHFSA-N	410.430	-0.363	30	20	HBED	
C[C@@H](C#N)c1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C(O)O)C3)C2)c1	1840712627	OGNIERUEUAFGMK-VBKZILBWSA-N	403.435	-0.306	30	20	HBED	
O=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)/C=N/O[C@@H]4CCCCO4)C3)C2)C1	1840833149	NDQYNCZBCFXAFJ-XXVAPRDTSA-N	423.466	-0.049	30	20	HBED	
COC(=O)[C@H]1[C@@H](C(=O)OC)[C@H]2CC[C@H]1N2C(=O)C(=O)Nc1cc(C)n(CCC#N)n1	442311733	CAGVPTNCQZVJFR-GBOPCIDUSA-N	417.422	-0.005	30	20	HBED	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1	480304254	HMZVPBFHAYMJDX-BXUZGUMPSA-N	408.436	-0.885	30	20	HBED	
COCCCS(=O)(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	486012303	ZBELUVKVNZLWCX-MRXNPFEDSA-N	408.480	-0.269	30	20	HBED	
Cn1c(=C(C#N)C(=O)N2CCS(=O)(=O)CC2)sc(=Cc2ccccc2)c1=O	488056908	MQUWCLMODGTSQW-UHFFFAOYSA-N	403.485	-0.793	30	20	HBED	
CN(CC(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1	489234048	SCIIWBLUWXYTRZ-SJORKVTESA-N	404.492	-0.106	30	20	HBED	
Cc1cc(N2CCC[C@@H](N3CCN(C(=O)NCC(=O)NCC#N)CC3)C2=O)n(C)n1	511915073	DCTSXOJDKVSNTK-OAHLLOKOSA-N	416.486	-0.809	30	20	HBED	
Cc1ccc(C=c2sc(=C(C#N)C(=O)[C@H]3CCCOC3)n(CC(N)=O)c2=O)nc1	526037960	HJGPQTDYVYRHHV-ZDUSSCGKSA-N	412.471	-0.403	30	20	HBED	
Cc1cc(NC(=O)C(=O)N(CCC#N)CCN2CCOCC2)ccc1-n1cnnn1	527337199	OVYXNQAJELNZEO-UHFFFAOYSA-N	412.454	-0.016	30	20	HBED	
CCC(=O)N1CC[C@H](NC(=O)C(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)C1	569402864	KWQDRRRQYPUPHL-AWEZNQCLSA-N	401.471	-0.624	30	20	HBED	
CNC(=O)C[C@H]1SC(=Nc2ccc(C(N)=O)cc2)N(CC(=O)NCCOC)C1=O	726401399	PHKMRXRZWQSAOH-CYBMUJFWSA-N	421.479	-0.384	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCN/C(O)=C1/N=CC=CC1=O	765489149	LCIOWBPIUPOJAY-UFZXGQNFSA-N	417.447	-0.132	30	20	HBED	
N#CCCC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2cc(=O)n3[nH]nnc3n2)C1	1777822090	OMICGLAAQCGPLG-FZKQIMNGSA-N	414.426	-0.756	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@]2(CN(C(=O)CCN3C(=O)C=CC3=O)CCO2)C1	1781392663	DEEDFSINUZJXPU-QRWLVFNGSA-N	420.466	-0.068	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@]2(CN(C(=O)c3cc(=O)n4[nH]nnc4n3)CCO2)C1	1783195571	VLPGNOKPUYUOPT-INIZCTEOSA-N	423.380	-0.533	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCN3CCOC3=O)C[C@@H]21	1784483708	IHGPLDCIAJBTLX-QZWWFDLISA-N	407.467	-0.153	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@H]1COc2ccccc2O1	1793268976	AZDMHXKYKFGNQM-FQEHYLHMSA-N	414.414	-0.106	30	20	HBED	
O=C(/C=C/C(=O)c1cccs1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1cnnn1)C2	1796445157	HSFRLIPWVAECIH-SHXSXUFKSA-N	416.463	-0.237	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN(CCO)CCO	1800580764	NCFKFJSTRSUUSY-DMUMMCEESA-N	409.527	-0.369	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)nc(O)n3)C2)C1	1830056465	ADVBNXSUKWMTDF-GOSISDBHSA-N	405.411	-0.492	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccncc3=O)C2)C1	1831434033	POKGAUHMQJLCQF-OXJNMPFZSA-N	420.466	-0.709	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)CC(N)=O)CCO2	1831597909	NACUBKRODMBPKW-QIIPPGSGSA-N	401.529	-0.091	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cnoc1C)CCO2	1834311012	JFHACNGXUBOMMM-BBIZLLLXSA-N	418.450	-0.089	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1nccn1C)CCO2	1834391431	ZTCNURBIXDBPIU-BBIZLLLXSA-N	417.466	-0.652	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835682398	GEIOIZBBJCLQIP-MGPUTAFESA-N	423.514	-0.751	30	20	HBED	
COc1cc(C(=O)NC2CCN(C3CCN(C(=O)C#CC(=O)O)CC3)CC2)nn1C	1836204283	DCECLGMZJJBZCB-UHFFFAOYSA-N	417.466	-0.298	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3nnc(C)o3)C2)C1	1837398007	ZMWDXXKNHOFHJU-FOIQADDNSA-N	422.482	-0.050	30	20	HBED	
COCCOCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)ON=C(C)C)CCO2	1839224755	YAMCWQRVVSGSGB-VQIMIIECSA-N	415.487	-0.093	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(S(C)(=O)=O)ccc1F)CCO2	1839477024	RTZLQBLNWMEWJQ-LJQANCHMSA-N	424.450	-0.068	30	20	HBED	
C[C@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1)n1ccnn1	1839713142	VCIZOKCNUOTUGQ-DNVCBOLYSA-N	402.455	-0.011	30	20	HBED	
CCN1CCC(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)CC1	1840044923	HKJIIDKSEXBQCD-HXUWFJFHSA-N	407.467	-0.737	30	20	HBED	
C=C(C)[C@H]1OCC[C@H]1CNC(=O)C(=O)Nc1cnn(CC(=O)N2CCOCC2)c1	437044535	XIILIYXYKUVWOW-WMLDXEAASA-N	405.455	-0.222	30	20	HBED	
N#CCCn1ccc(NC(=O)C(=O)NCCS(=O)(=O)NCc2ccccc2)n1	444502679	QNCQQNSKFGNDEU-UHFFFAOYSA-N	404.452	-0.029	30	20	HBED	
CN(CC(=O)NC[C@H]1CCC[C@@]12NC(=O)NC2=O)S(=O)(=O)c1ccc(C#N)cc1	465373742	TWQIIXLUVJNONP-FZKQIMNGSA-N	419.463	-0.327	30	20	HBED	
C=CCn1c([C@H]2COCCO2)nnc1N1CCN([C@@H](C)C(=O)N2CCOCC2)CC1	508920950	WWVZOYLKTARPPQ-DLBZAZTESA-N	420.514	-0.079	30	20	HBED	
N#Cc1c(N2CCOCC2)n[nH]c1NS(=O)(=O)c1cccc(-n2cnnn2)c1	548042779	UITMEJGBKYFRSB-UHFFFAOYSA-N	401.412	-0.106	30	20	HBED	
N#C[C@@H]1CN(C(=O)CN(CC(=O)N2CCO[C@H](C#N)C2)Cc2ccccc2)CCO1	564313150	YLBIKQWLWZRADY-RTBURBONSA-N	411.462	-0.009	30	20	HBED	
C=CCNC(=O)NC(=O)[C@@H](C)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1	603581321	CYBJHLBLYXRGSW-QLFBSQMISA-N	417.532	-0.642	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cccc([N+](=O)[O-])c2)c(=O)n1CC(N)=O	608912026	KTLGRAFPXRZKDB-UHFFFAOYSA-N	413.415	-0.891	30	20	HBED	
N#C[C@H](C(=O)CCn1nnc2ccccc2c1=O)C(=O)N1CCS(=O)(=O)CC1	732911100	YDPRQEVCTPJEMN-CYBMUJFWSA-N	403.420	-0.853	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)NCCn2cncn2)cc1	737291284	ZBVAXVNRDPBNGF-JCMHNJIXSA-N	419.467	-0.154	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)C(=O)Nc2cccc(S(=O)(=O)NC)c2C)CC1	766409911	WTNHMKVIZIWPQG-UHFFFAOYSA-N	420.491	-0.170	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COC(=O)C2CC(=O)C2)CC1	769803537	MSWHQMWUJUYRHC-UHFFFAOYSA-N	405.432	-0.087	30	20	HBED	
COc1ccc(CCNC(=O)[C@H](C#N)C(=O)Cn2ccc(=O)n(C)c2=O)cc1OC	916922500	DOEXOWISSDVKBV-CQSZACIVSA-N	414.418	-0.368	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3C(=O)CNC3=O)CC2)cc1	1318512699	CXSMQMOWXIHJFO-UHFFFAOYSA-N	419.463	-0.373	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](O)N3CCOCC3)C2)C1	1779092326	NHVBHTRXSYWEHT-YRNRMSPPSA-N	411.499	-0.960	30	20	HBED	
COc1ccc(CC(=O)N2CC[C@]3(CN(C(=O)CNC(=N)N)CCO3)C2)c(C#N)c1	1781173817	ICBHEKRVHKXHNK-HXUWFJFHSA-N	414.466	-0.578	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)COc3ccc(O)nn3)C2)C1	1782672357	ORFDOPLXITVOQF-AUUYWEPGSA-N	404.423	-0.571	30	20	HBED	
C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1ncn3nc(N4CCOCC4)ccc13)CCO2	1783048877	NLVXVOZERGQDEB-OAQYLSRUSA-N	424.461	-0.357	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1cc(=O)nc3sccn13)CCO2	1783566849	MBOAEELDZWOZRB-GOSISDBHSA-N	416.415	-0.713	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CS(C)(=O)=O)[C@H]2C1	1786649754	VOLUMUTYAVDLPC-QPSCCSFWSA-N	403.501	-0.188	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](S)C(C)C	1793384436	ZTUMBDDRKZGQBZ-QRJUGERDSA-N	401.529	-0.319	30	20	HBED	
C#CCO[C@H](C)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CN1CCS(=O)(=O)CC1)C2	1793563015	ZRYGSCUECLSORH-WCXIOVBPSA-N	411.524	-0.607	30	20	HBED	
O=C(CN1C(=O)CNC1=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C#CC1(O)CCCCC1	1798465528	GVRGRFSTIXKYGO-MUJYYYPQSA-N	416.478	-0.125	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(CN(C(=O)CN4CCCC4=O)CCO3)C2)c1	1835410906	WYJQHJOOORMACH-HXUWFJFHSA-N	415.450	-0.421	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C#N)ccc3F)CCO2)C1	1839422013	YFMUMVZWFAAHFN-VLIAUNLRSA-N	418.425	-0.098	30	20	HBED	
N#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CCc1ccc(O)nn1)CCO2	1839649780	HXAZQBWADYVYEE-IBGZPJMESA-N	403.439	-0.125	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3ccc(O)nn3)C2)C1	1840844504	ZGXYBCMEUWDMON-HXUWFJFHSA-N	402.451	-0.015	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)C(=O)Nc1ccc(C#N)cc1F)C2	467139664	ORTXACIXSSLPSG-UHFFFAOYSA-N	415.385	-0.875	30	20	HBED	
COC(=O)Cn1ncc(NC(=O)C(=O)N(CCC#N)CCN2CCOCC2)c1C	484258927	JOISTTYEBLJKGI-UHFFFAOYSA-N	406.443	-0.623	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2csc([C@H](C)OC)n2)CC1	572042792	AQGVIXVBKGRURK-ZDUSSCGKSA-N	409.512	-0.087	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccc(C#N)o2)c(=O)n1CC(=O)N(C)C	610358268	ZHJAJDMLQQLDOA-UHFFFAOYSA-N	413.459	-0.510	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cccc(S(=O)(=O)NCC=C)c2)CC1	728535702	CXGBRLCNIBKFSN-UHFFFAOYSA-N	404.492	-0.342	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)C(=O)Nc2cc(S(N)(=O)=O)cc(C)c2C)CC1	737166263	BKUJWTPSPWRHBP-UHFFFAOYSA-N	420.491	-0.123	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2c[nH]c(C(=O)OC)c2)c(=O)n1CCOC	753358442	NAZIKXQOLSJEHS-UHFFFAOYSA-N	416.459	-0.524	30	20	HBED	
CC(CN1C(=O)CCC1=O)=NNc1ncccc1S(=O)(=O)N1CCN(C)CC1	754943771	HXBMDRWPKMFFLW-UHFFFAOYSA-N	408.484	-0.046	30	20	HBED	
C=CCNC(=O)NC(=O)COC(=O)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)cc1	758091026	ORRWKHWRKKMZRX-GFCCVEGCSA-N	419.843	-0.466	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N1CC[C@@H](OCCN2CCOCC2)C1	761753660	TWWUUUXORXJYSX-OAHLLOKOSA-N	422.507	-0.325	30	20	HBED	
Cn1cc(S(=O)(=O)NN=C2CCOc3c(F)ccc(F)c32)c(=O)n(C)c1=O	783856866	MEXHKAPUGOVZMJ-UHFFFAOYSA-N	400.363	-0.173	30	20	HBED	
N#Cc1ccccc1OCC(=O)OCC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	795568701	HZUWKWWLYIRUPR-INIZCTEOSA-N	421.475	-0.188	30	20	HBED	
CC(C)(C)OC(=O)N1CCC(C(=O)OCC(=O)NCC#N)(S(C)(=O)=O)CC1	803967959	FUKAJHFLWUBCNM-UHFFFAOYSA-N	403.457	-0.016	30	20	HBED	
C[S@](=O)CCNC(=O)C(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	804998474	HPWVWIAAZKYHEV-NDEPHWFRSA-N	405.436	-0.050	30	20	HBED	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NN=C3C(=O)NC(=O)NC3=O)nc2)C1	814215515	QWVRXXHVCYQQNB-AOOOYVTPSA-N	408.440	-0.118	30	20	HBED	
C=C[C@@H]1OCC[C@H]1C(=O)N1[C@H]2CC[C@@H]1C[C@H]2NC(=O)c1cn(C)c(=O)n(C)c1=O	1006533924	GUIQICZDGSQTDH-HPCJDURASA-N	402.451	-0.463	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)CNC(=S)NCC)CCO2)C1	1778972770	DNDGOSBRPWNUEM-LIRRHRJNSA-N	412.556	-0.127	30	20	HBED	
CN(C)C(=O)NCC(=O)N1CCO[C@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1	1779132818	KGPVQIRSFCYSCP-LKQKOTCASA-N	405.455	-0.200	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CS(=O)(=O)CC)[C@H]2C1	1784446276	RDQKJINCGSSSCB-VGWMRTNUSA-N	402.513	-0.008	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3nc4ccc(F)cn4n3)[C@H]2C1	1790526667	AIIFARXLRRTHSL-UBHSHLNASA-N	415.381	-0.450	30	20	HBED	
C[C@H](Nc1cccnc1)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1	1791075903	BCBCSPFABQSHHA-OTRWWLKZSA-N	400.435	-0.050	30	20	HBED	
C=CCOCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCc1nc(N)n[nH]1)C2	1793351464	XJXQRKJHIYUTHY-ZSBFGKGUSA-N	406.487	-0.108	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CCN2CCOC2=O)c1	1797169080	YAUGPTJHBNNZOU-XOIINTDNSA-N	401.423	-0.068	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)ON=C(C)C)C2	1797587817	NWUMUYLQVVMCHM-JHZZJYKESA-N	414.459	-0.559	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@@H]1CCCCO1	1797809900	HXDVKHBEJWRLCT-GXRNLNQOSA-N	410.471	-0.384	30	20	HBED	
NC(=O)CC[C@H](N)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C#CC1(O)CCCCC1	1798468022	LVTNYMABKNQWIP-YVSFHVDLSA-N	404.511	-0.084	30	20	HBED	
C[C@H](Cn1cncn1)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830057599	GWXRNSDVJCWWAG-DNVCBOLYSA-N	404.471	-0.080	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ncnn3C)C2)C1	1831406282	DXMUGPXQDGIDHJ-IBGZPJMESA-N	407.471	-0.132	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3nc(C)no3)C2)C1	1831424333	HXEJDUATKKLVPQ-LIRRHRJNSA-N	408.455	-0.032	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1831604218	LGLFLBZXDOCHKF-QMUOXOFHSA-N	423.514	-0.574	30	20	HBED	
Cn1cc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)C(C)(C)NCCC#N)CCO3)cn1	1835672992	QLPHGMVPEARKJO-FQEVSTJZSA-N	418.498	-0.228	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(COCCN(C(=O)Cn3ccnn3)C2)C1	1837442262	VAYJPSSFYMNHDS-CIPMJJFUSA-N	419.486	-0.794	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3n[nH]c4ccccc34)C2)C1	1840042295	MGAHMCJZFCERRX-FQEVSTJZSA-N	412.402	-0.279	30	20	HBED	
C[C@H](C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1)n1cncn1	1840419911	VCNSGOKILNRSGH-AUUYWEPGSA-N	413.438	-0.191	30	20	HBED	
CN1N=C(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)C2(C#N)CCC2)CCO3)CCC1=O	1840812326	LSPODPUIPCKFOT-HXUWFJFHSA-N	417.466	-0.255	30	20	HBED	
CCN1CCC(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)CC1	1840929610	FTCCSZUHSUJPJE-FQEVSTJZSA-N	407.467	-0.737	30	20	HBED	
Cc1nc(S(=O)(=O)N2CCN(S(=O)(=O)N(C)C[C@H](C)C#N)CC2)cn1C	409511445	FMOIDBOEYGKTCE-GFCCVEGCSA-N	404.518	-0.629	30	20	HBED	
N#Cc1c(F)cccc1C(=O)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	427468900	HVMDTWJPNIBBKD-ZDUSSCGKSA-N	408.455	-0.242	30	20	HBED	
C=CCN(C(=O)[C@@](C)(O)CN1C(=O)NC2(CCCC2)C1=O)[C@H]1CCS(=O)(=O)C1	475254727	QVAPIMRJCSTOAT-GUYCJALGSA-N	413.496	-0.196	30	20	HBED	
Cc1ccc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(C)c2=O)s1	489192992	CKNCJBVRXRDNJE-UHFFFAOYSA-N	418.544	-0.232	30	20	HBED	
CN(CCC#N)S(=O)(=O)N[C@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1	495268494	XNEJZGZCBKEGPT-HNNXBMFYSA-N	409.516	-0.038	30	20	HBED	
COC(=O)CCN1CC[C@H](NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)C1=O	501335106	AATYWHJCKDBOPA-DOMZBBRYSA-N	422.463	-0.495	30	20	HBED	
Cc1ccc(C#N)cc1S(=O)(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	524450928	PLOYAFOVTCOLFM-UHFFFAOYSA-N	406.464	-0.442	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCCOC[C@H]3CCOC3)CC2)c1C#N	588108471	ZCXWUXQNXPHNKQ-HNNXBMFYSA-N	404.471	-0.582	30	20	HBED	
C=CCOCC(=O)OCC(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1	729763153	LRNPROVMFGAVII-UHFFFAOYSA-N	401.441	-0.130	30	20	HBED	
CNC(=O)CNC(=S)NN=C(C)c1ccc(S(=O)(=O)N2CCOCC2)cc1	731928803	IYJHMKYWVXYYRW-UHFFFAOYSA-N	413.525	-0.358	30	20	HBED	
NC(=O)CNC(=S)NN=C1C(=O)Nc2c(I)cccc21	731930279	VMVDYTPWIBLIBQ-UHFFFAOYSA-N	403.205	-0.103	30	20	HBED	
COC(=O)CNC(=O)[C@@H](C)OC(=O)CC[C@@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O	733831278	QXCXTGYYTJKPFJ-RISCZKNCSA-N	416.390	-0.016	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cccc(OCC)n2)c1=O	758051839	YPGQYHHSPRAMAV-UHFFFAOYSA-N	412.471	-0.398	30	20	HBED	
C#CCN=c1nc(N2CCC[C@H](OCCO)C2)[nH]c(N2CCC[C@H](OCCO)C2)n1	804461642	ODFHNJPQCOIXGB-IRXDYDNUSA-N	420.514	-0.706	30	20	HBED	
C[C@H](CC(=O)N[C@@H]1CCCN(CC(N)=O)C1)/N=C1/NS(=O)(=O)c2ccccc21	1116143817	KHNKNLCTWDHMGL-CHWSQXEVSA-N	407.496	-0.430	30	20	HBED	
CCn1cc([C@@H]2C[S@](=O)CCN2C(=O)CCn2cc(C#N)c(O)nc2=O)cn1	1626606546	MAVSUSJWGXXJDE-HJFSHJIFSA-N	404.452	-0.241	30	20	HBED	
CCS(=O)(=O)NC1CCN(CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)CC1	1660517907	LRGPEAGTOWYONY-UHFFFAOYSA-N	424.527	-0.093	30	20	HBED	
COCCN1C[C@@H](Cn2c(-c3cnccn3)nnc2N2CCO[C@@H](C#N)C2)CC1=O	1749862641	JEMWHJSLXFEQFW-GJZGRUSLSA-N	412.454	-0.041	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779020812	WJGSNPBSZNOVIH-LFQSBUTJSA-N	424.498	-0.096	30	20	HBED	
CC(=O)N[C@H](C)C(=O)N1CC[C@@]2(CN(C(=O)/C=N/O[C@H]3CCCCO3)CCO2)C1	1783176487	WIHMVHBXXWUAEW-VFWWYGBASA-N	410.471	-0.130	30	20	HBED	
CN[C@@H](CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C/N=C/c3ccco3)C[C@@H]21)C(=O)O	1786895249	HDIZLGKZNRBBSR-ZNSHCGBNSA-N	420.466	-0.259	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(C#N)CC1)C2	1797784292	GIMNMBXGTXAKIP-FZKCQIBNSA-N	407.423	-0.625	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nccnc1C(N)=O)C2	1799392670	GLNBFMCIZWXBKG-FQUUOJAGSA-N	418.454	-0.420	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)Cn2ccncc2=O)[C@@H]1c1cccnc1	1812879607	HUHBVBFFIFKFLQ-MGPUTAFESA-N	409.402	-0.568	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCCC[C@H]1C1CCN(C(=O)CN(CCO)CCO)CC1	1824494320	URJOKPHFNOUWFP-ICSRJNTNSA-N	423.554	-0.069	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnsn3)C2)C1	1835673144	XPNPAXIBVIMVMV-GOSISDBHSA-N	422.511	-0.110	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](CC)NC)CCO2	1835914069	JPSYJDAYVANYJC-OXQOHEQNSA-N	411.499	-0.050	30	20	HBED	
Cc1nn[nH]c1C(=O)N1CCOC[C@@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837562202	HQZWEUJOYLJXQV-MVHAPSEQSA-N	416.438	-0.105	30	20	HBED	
CNC(=O)CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cccc(C#N)c1)CCO2	1838905698	UBEXSYZRNQTDOR-FQEVSTJZSA-N	400.435	-0.236	30	20	HBED	
COc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1	1840043041	FBSSLZONCNNQEL-FQEVSTJZSA-N	402.403	-0.147	30	20	HBED	
C[C@@H](C(=O)N1CCN(c2nccnc2C#N)C[C@H]1C)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1	465495546	BUCPMNSOOYYKBK-JCKYSWMGSA-N	424.461	-0.064	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(C(C)(C)C(N)=O)CC1	482394293	GJZRJVWIZPPWFD-ZDUSSCGKSA-N	407.496	-0.367	30	20	HBED	
CO[C@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C[C@@H]1OC	487997264	FJKHFNCQFDEXOS-IRXDYDNUSA-N	422.507	-0.263	30	20	HBED	
CN(C)CCN(Cc1ccc(C#N)cc1)S(=O)(=O)N1CCS(=O)(=O)CC1	500342739	QCARTZMAAWQNJA-UHFFFAOYSA-N	400.526	-0.103	30	20	HBED	
CC[C@H](C)[C@@H]1CN(C(=O)Cn2cnc(C#N)n2)CCN1C(=O)Cn1cnc(C#N)n1	512597402	LWVWIPXCRSPHIB-KBPBESRZSA-N	410.442	-0.601	30	20	HBED	
CC[C@H]1C(=O)NCCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	523442700	LADYVTUIPKCSRD-INIZCTEOSA-N	419.507	-0.398	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccc3ncccc3c2)c(=O)n1CC(N)=O	524282860	OXCCFKIXFNKWLP-UHFFFAOYSA-N	421.482	-0.027	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H]2CCN(Cc3ccccc3)C[C@@H]2CO)C1=O	535631370	LNOAZLGWXJEQKP-IAGOWNOFSA-N	414.462	-0.038	30	20	HBED	
C[C@H](CNC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1)CN1CCOCC1	560886735	KHGJWWJHQZTYIG-MRXNPFEDSA-N	400.483	-0.314	30	20	HBED	
CS(=O)(=O)N1CCCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	589272353	NBLHEKGWFSDTLG-UHFFFAOYSA-N	400.482	-0.670	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)c(F)c2)c(=O)n1CC(N)=O	608911263	WYVPXFYLKREKPR-UHFFFAOYSA-N	418.450	-0.428	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)N[C@H]2CCN(c3ccccc3C(N)=O)C2)C1=O	672456363	PCRNGIFAGRHZCG-WMLDXEAASA-N	413.478	-0.274	30	20	HBED	
Cn1c(=O)c2cc(C(=O)NS(=O)(=O)CC3(C#N)CCCC3)cnc2n(C)c1=O	779313935	CNOZGWXWLRICLG-UHFFFAOYSA-N	405.436	-0.224	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN(Cc2noc(C)n2)CC1)c1cc[nH]n1	789972191	DIWZAMUVEPIURZ-UHFFFAOYSA-N	405.415	-0.271	30	20	HBED	
C=C(Cl)Cn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)Cn2cnnn2)CC1	1301013321	OCNJNTNQIPXFBM-UHFFFAOYSA-N	422.881	-0.496	30	20	HBED	
Cn1cc(-c2nnc(N3CCO[C@@H](C#N)C3)n2CC2(C(N)=O)CCOCC2)cn1	1314904453	NYHAOVFPLVPYBF-AWEZNQCLSA-N	400.443	-0.311	30	20	HBED	
COC(=O)C1(C#N)CCN(C(=O)NCCS(=O)(=O)NC[C@H]2CCCCO2)CC1	1684584228	QINDNUUDSVPANB-CQSZACIVSA-N	416.500	-0.037	30	20	HBED	
CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@H](C#N)C3)n2CC(F)(F)F)C1	1770349879	JEMHKRZRZYCSJP-MNOVXSKESA-N	424.405	-0.098	30	20	HBED	
CN[C@H](CC(=O)N1CCO[C@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1)C(=O)O	1779065109	RHGDGQMBCFIPSN-IERDGZPVSA-N	421.494	-0.422	30	20	HBED	
C[C@@H](C(=O)N1CC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)N1CSCSC1	1779148469	HPZHUOIMRHUFTA-SUMWQHHRSA-N	413.521	-0.053	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)c3ccnnc3O)C2)C1	1779911286	PKIDXPHLXXVYSA-ZRHASKPBSA-N	401.423	-0.516	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@H]1CCNC(=O)C1)CCO2	1781272170	YBYRBZCHDDTAIZ-YWZLYKJASA-N	407.467	-0.148	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)CCc3ccc(O)nn3)C2)C1	1782632773	UKFMGSYQPFRZIA-MGPUTAFESA-N	402.451	-0.017	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)[C@@H](N)CCC(N)=O)[C@H]3C2)c1	1786803967	QIDNEEMHNVYEAG-YXWQFLTLSA-N	402.455	-0.928	30	20	HBED	
O=C(CN(CCO)CCO)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/N1CCCCC1	1798433507	QMCATTVLFZAWMQ-NYSWEBBMSA-N	409.531	-0.617	30	20	HBED	
N#CCc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CN2C(=O)C=CC2=O)C3)cc1	1799644991	WWJRHEWWNZDZCM-UPHUGPLXSA-N	422.441	-0.119	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)CC3(O)CCC3)C2)C1	1829773502	LKHPXHBDOOJIHU-NYPGBQQYSA-N	421.494	-0.394	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)CN4CCOC4=O)CCO3)C2)CCC1	1831024023	WVVXPNQAORJVOG-IBGZPJMESA-N	406.439	-0.411	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3nc(C)no3)C2)C1	1831424328	HXEJDUATKKLVPQ-AUUYWEPGSA-N	408.455	-0.032	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H](N)Cc4cscn4)C3)C2)CC1	1835341905	DJCXSUYDUJHYMH-KXBFYZLASA-N	419.507	-0.227	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)COc4cccnn4)C3)C2)CC1	1835348236	SHGWWDPJHNOKQA-IBGZPJMESA-N	401.423	-0.384	30	20	HBED	
Cc1noc(CC(=O)N2CCOC[C@]3(C2)CN(C(=O)c2cc(C#N)c[nH]2)CCO3)n1	1838736154	NCOBMJNGHMRPIU-IBGZPJMESA-N	414.422	-0.110	30	20	HBED	
CCNC(=S)NCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)S)C2)C1	1839655788	QJGYJGRVGPOAPT-WBMJQRKESA-N	404.558	-0.755	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)CCc3ccccn3)C2)C1	1840041197	XRQSYSJWSUIBPV-FQEVSTJZSA-N	401.419	-0.441	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc4ccoc4cn3)C2)C1	1840044774	XATHFNQKZFTGRW-FQEVSTJZSA-N	413.386	-0.014	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3cnn(C)c3)CCO2)C1	1840463607	RGWLSBSRMVOIAO-UZLBHIALSA-N	404.467	-0.543	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCCC12CN(C(=O)c1cc(=O)n3[nH]nnc3n1)C2	1845188201	UDZCDAZOCJQWFN-UHFFFAOYSA-N	415.410	-0.861	30	20	HBED	
O=C1NC(=O)[C@@H](CC(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)/C=N/O[C@@H]2CCCCO2)N1	1848132572	ZYUWRGPHAUUBNM-LWLBITOASA-N	407.427	-0.685	30	20	HBED	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2nc(C#N)c(C#N)[nH]2)c1	26274450	QCYADXACGXTLQB-UHFFFAOYSA-N	403.424	-0.016	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)NC3CCN(CC(=O)N(C)C)CC3)CC2)c1C#N	472092135	DHWSFFWBOSMXAA-UHFFFAOYSA-N	416.530	-0.016	30	20	HBED	
N#Cc1nc(N)n(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1C#N	490151612	RMJRLCDBJWTFDR-UHFFFAOYSA-N	415.435	-0.132	30	20	HBED	
C=CCn1c(-c2cccnc2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1	508906089	CTSDETABCHXIEV-UHFFFAOYSA-N	409.454	-0.007	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCc2ccn(-c3ccccc3)n2)CC1	557299639	PURBRNXVDYHFDG-UHFFFAOYSA-N	424.505	-0.023	30	20	HBED	
CC(C)n1cc(C#N)c(NC(=O)C(=O)N2CCCN(S(=O)(=O)N(C)C)CC2)n1	589440175	MEIMXCBEXDQFRI-UHFFFAOYSA-N	411.488	-0.385	30	20	HBED	
N#Cc1cnn(-c2ccc(C(=O)N3CCN(C(=O)Cn4cnnn4)CC3)cc2)c1N	608961736	CPLDBMOZOAHJBZ-UHFFFAOYSA-N	406.410	-0.703	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cccc(S(=O)(=O)N(C)OC)c2)CC1	728534952	SXTWYQCPOFGVPW-UHFFFAOYSA-N	408.480	-0.624	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)N2CCN(Cc3ccsc3)CC2)CC1	728570503	DDZOKIHKZAWFND-UHFFFAOYSA-N	403.552	-0.241	30	20	HBED	
C#CCN1CCN(C(=O)CN2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)CC1	748816445	UFPPVAMZYRKZNG-UHFFFAOYSA-N	405.524	-0.767	30	20	HBED	
CCn1nccc1C=c1sc(=C(C#N)C(=O)N2CCCC2)n(CCOC)c1=O	753788948	REXMYGIFBVAGJN-UHFFFAOYSA-N	401.492	-0.102	30	20	HBED	
COCCCS(=O)(=O)NCC(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C#N	756921229	UDLBGHQLERMIPQ-QWHCGFSZSA-N	404.489	-0.182	30	20	HBED	
NC(=O)NC(=O)CCNC(=O)CCCCC/N=C1/NS(=O)(=O)c2ccccc21	758297584	CBMVGQVDXRFDKH-UHFFFAOYSA-N	409.468	-0.013	30	20	HBED	
C=Cn1cc(C=c2sc(=C(C#N)C(=O)NCCCC)n(CC(N)=O)c2=O)cn1	772315077	RBAULTNOPRPEIG-UHFFFAOYSA-N	400.464	-0.889	30	20	HBED	
C=C[C@@H]1OCCC[C@H]1C(=O)N1[C@H]2CC[C@@H]1C[C@H]2NC(=O)CN1CCN(C)C(=O)C1	1003660741	DGZSNUZEZITMNL-DZVNLGKHSA-N	404.511	-0.010	30	20	HBED	
N#Cc1cn(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c(=O)nc1O	1440925181	TXRXYRQKSSPOHT-UHFFFAOYSA-N	417.447	-0.256	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1778850973	YBZGLLGVNBOKSB-ORAYPTAESA-N	406.487	-0.278	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1778952523	ADEBBPWSYWFABN-VSGLPAARSA-N	422.530	-0.004	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H](O)N1CCOCC1)CCO2	1781397012	SWWKOYUWJYXWOH-SZVBFZGTSA-N	412.487	-0.732	30	20	HBED	
N#CC1(C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)C[C@H]2NC(=O)NC2=O)C3)CCC1	1783123461	IMZULFSYGYIUPT-ARGWCVDVSA-N	417.466	-0.208	30	20	HBED	
Cc1nn2cc(CC(=O)N3CCO[C@@]4(CCN(C(=O)C#CC(=O)O)C4)C3)nc2s1	1783557718	KIZVGSCITHKGEI-GOSISDBHSA-N	417.447	-0.440	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)Cn1cncn1	1797893406	CQYUQMIVZAHYND-RDEJHRBNSA-N	416.482	-0.638	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCc1ccc(O)nn1	1800175303	RGIVUBJXLYWBPP-ZTENYAIWSA-N	402.451	-0.257	30	20	HBED	
O=C1C[C@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/O[C@H]2CCCCO2)C3)CCN1	1801066709	BFLFRCPTJLELAK-JZXCRQHLSA-N	422.482	-0.369	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCC(=O)NC3)C2)C1	1831404799	XSXPJUJSWNAOCL-UWJYYQICSA-N	423.510	-0.048	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(O)ncn3)CCO2)C1	1831737362	ZICAYTPSPLTCJZ-YWZLYKJASA-N	420.466	-0.175	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1CCC(N2CCC(NC(=O)CC#N)CC2)CC1	1834400151	LLBDAHZMHSXYJL-SFHVURJKSA-N	422.482	-0.034	30	20	HBED	
O=C(NC1CCN(C2CCN(C(=O)C#CC3CC3)CC2)CC1)[C@H](O)N1CCOCC1	1835761594	YMJABRDJOHBEGG-QFIPXVFZSA-N	418.538	-0.378	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838740723	RADVTFPDUMDJBL-ORAYPTAESA-N	403.439	-0.519	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C[C@@](C)(O)CC(=O)O)CCO2	1840182229	ZXSSJKHZNNZUGK-UXHICEINSA-N	410.467	-0.138	30	20	HBED	
CS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1	32822306	AWCOSLSIGMZVFH-UHFFFAOYSA-N	400.482	-0.404	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)N1CCN(c2cc(N3CCOCC3)ncn2)CC1	410121605	OBOARYAFYLRJFB-OAHLLOKOSA-N	409.516	-0.229	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccccc2Cn2cccn2)CC1	520259834	RJFQTOPPVIYYEZ-UHFFFAOYSA-N	424.505	-0.006	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NC2CCN(S(=O)(=O)N3CCOCC3)CC2)o1	561514981	UBGNQCXQJNUXCS-UHFFFAOYSA-N	404.470	-0.529	30	20	HBED	
CCN1C(=O)[C@H]2CN(CC(=O)N3CCN(c4oc(C)nc4C#N)CC3)CCN2C1=O	610616215	YSOWRTXTXDXBHE-OAHLLOKOSA-N	415.454	-0.528	30	20	HBED	
C#CCNC(=O)C1CCN(CC(=O)NCCCN(C(C)C)S(C)(=O)=O)CC1	747816488	HSRNECVYQZQQLS-UHFFFAOYSA-N	400.545	-0.376	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)NCC2CCN(S(=O)(=O)C(F)F)CC2)CCO1	800052642	FGSWIBVBHQYARO-NSHDSACASA-N	402.445	-0.690	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN(CC(=O)N2CCCC[C@H]2C)CC1)[C@@H]1CCCO1	809306711	UPJZESPPPQZCNQ-SQNIBIBYSA-N	404.511	-0.171	30	20	HBED	
O=C(CCSCCC(=O)N[C@@H]1CCCN(O)C1=O)N[C@H]1CCCN(O)C1=O	820477526	ZMWFERFAVVYMJD-TXEJJXNPSA-N	402.473	-0.507	30	20	HBED	
C=CCCn1cc(C(=O)N(C)[C@H]2CN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C[C@@H]2O)nn1	958856228	QIUBGTYYWHDQAR-IHDYTZLYSA-N	401.467	-0.079	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCO[C@@]2(CCN(C(=O)[C@@H](O)N3CCOCC3)C2)C1	1779088914	HCCMFSKCCRWSRJ-IRLDBZIGSA-N	413.474	-0.481	30	20	HBED	
N#Cc1cccc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CC[C@H](N)C(N)=O)[C@H]3C2)c1	1786890266	SYXUFYZBYIIITH-XSLAGTTESA-N	413.478	-0.256	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cn3ccnn3)[C@H]2C1	1787118606	YHIOWMGFMWEGOS-YBVPMBIDSA-N	402.455	-0.884	30	20	HBED	
N#Cc1ccc(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)[C@@H]4C[C@H](O)CN4)[C@H]3C2)cc1	1789759733	RYCYNJNSEQUNQZ-HVTWWXFQSA-N	412.490	-0.197	30	20	HBED	
O=C(NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@@H]3CCCCO3)C[C@@H]21)[C@@H]1C[C@H](O)CN1	1789762398	CLOUEYQOCCZQNA-ITOCOEPJSA-N	424.498	-0.782	30	20	HBED	
C[C@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc4n(n3)CCCNC4=O)C[C@@H]21	1791261380	LHLAHSYLRDPYLT-QCQGSNGOSA-N	421.523	-0.072	30	20	HBED	
CNC(=O)CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1ccc(OC)cc1C#N	1799237762	IPGRIRBVZNICDK-VPTLXERWSA-N	414.462	-0.165	30	20	HBED	
C[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)[C@H]1SC(=N)NC1=O)C2	1800986160	YNJXSOKTGLOHFR-IQMQYZSSSA-N	400.526	-0.303	30	20	HBED	
N#CC1(C(=O)N2CC[C@@H](CNC(=O)CN3C(=O)CNC3=O)[C@@H]2c2cccnc2)CC1	1804092028	RWILAINFRXACNT-YOEHRIQHSA-N	410.434	-0.057	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC2(CCN(C(=O)CC[C@@H](N)C(N)=O)CC2)C1	1804853821	RNJGOZOVMJJADS-GMNBZTITSA-N	419.526	-0.331	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC[C@H]1c1cc(NC(=O)CNC(N)=O)n[nH]1	1823535708	UIYUCQYVCAAMAM-FWWRYZNZSA-N	403.443	-0.072	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)CC(C)=O)C2)C1	1829773613	ONSSBLLBDBHUFE-ZEUIOTOJSA-N	421.494	-0.084	30	20	HBED	
C=CCC(CC=C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cnnn3)C2)C1	1830638797	ZBEBGZYONSNRDP-LJQANCHMSA-N	404.471	-0.102	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnc(N(C)C)o3)CCO2)C1	1833896116	NYNYFURDTOSNEV-FOIQADDNSA-N	420.466	-0.151	30	20	HBED	
O=C1NC[C@@H](C(=O)N2CCOC[C@@]3(CN(C(=O)C#Cc4ccccc4)CCO3)C2)O1	1835096236	WKKAANIGCSNEQR-LAUBAEHRSA-N	413.430	-0.397	30	20	HBED	
CCNC(=S)NCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835346796	TWDPBUKQVJMOGT-GOSISDBHSA-N	409.512	-0.769	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CCC(=O)N3C)CCO2)C1	1839215094	XBURZBCUMFBHIW-MRUHUIDDSA-N	423.510	-0.363	30	20	HBED	
Cc1cc(C)nc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840042062	YJJQJCHUURRKED-HXUWFJFHSA-N	401.419	-0.144	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cn4ccccc4n3)C2)C1	1840042971	ZNSCNULJMCWPEN-FQEVSTJZSA-N	412.402	-0.508	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCc3ncc[nH]3)CCO2)C1	1840323555	NMOYXGYABNRLJJ-UZLBHIALSA-N	404.467	-0.163	30	20	HBED	
C[C@H]1CN(C(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)CCN1CCO	427412604	FXMBCAGAYJRSEE-ZDUSSCGKSA-N	400.414	0.347	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc3ccc(=O)n(C)c3c2)CC1	427527720	LJLZQBVTYRQZMK-UHFFFAOYSA-N	411.462	-0.077	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCN3CCNC(=O)C3)CC2)cc1	512465041	BFPGUPOWZCNRIE-UHFFFAOYSA-N	419.507	-0.493	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(C(=O)c3ccc4nc[nH]c4c3)CC2)C1=O	520549178	HJPNUFVNKXIGPE-UHFFFAOYSA-N	424.417	-0.176	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCCCOC[C@H]3CCCO3)CC2)c1C#N	550144656	CTZPJGSNXXNLAJ-MRXNPFEDSA-N	418.498	-0.049	30	20	HBED	
N#Cc1ccc(NC(=O)C(=O)N2CCN(S(=O)(=O)c3cccnc3)CC2)nc1	550669562	WSWSQQTYFVRYIS-UHFFFAOYSA-N	400.420	-0.180	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@H]2CCCN2S(=O)(=O)CCCC)CC1	734126894	IKBXKEJHNWITRT-QGZVFWFLSA-N	412.556	-0.136	30	20	HBED	
C=CCNS(=O)(=O)c1cc(C(=O)NCCNS(=O)(=O)NC(C)C)ccc1F	758160990	SUDNLHPJCLVPLM-UHFFFAOYSA-N	422.504	-0.148	30	20	HBED	
CCOC(=O)CON=C(C(=O)NCc1cccc(S(=O)(=O)NC)c1)c1cc[nH]n1	770831533	IOCKERQWBPBFDE-UHFFFAOYSA-N	423.451	-0.082	30	20	HBED	
N#CCCN1CCN(C(=O)[C@@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)CC1	1152068935	SKWWIBVNPKXWDA-CQSZACIVSA-N	405.480	-0.255	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H]2CCCS(=O)(=O)C2)CCO1	1316538791	MAAYHTXPXUEHBZ-MCIONIFRSA-N	408.484	-0.217	30	20	HBED	
Cc1cnn(CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCO[C@@H](C#N)C2)c1	1707705699	IZMBLSJFYZYPPD-KGLIPLIRSA-N	408.488	-0.178	30	20	HBED	
N#C[C@@H]1CN(c2nnc(CN3CCCC3=O)n2CCN2CCCS2(=O)=O)CCO1	1770752092	QICOSHYCQQWHRQ-CQSZACIVSA-N	423.499	-0.835	30	20	HBED	
C=C(C(=O)N1CC[C@@]2(CN(C(=O)CNCP(=O)(O)O)CCO2)C1)C(F)(F)F	1783202394	JCFPQSMGGIELFO-CYBMUJFWSA-N	415.305	-0.340	30	20	HBED	
CN1Cc2ccccc2C[C@H]1C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783557114	HERVTZAFYZEIFV-PGRDOPGGSA-N	411.458	-0.039	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CN1CCN(C)CC1)C2	1792564784	YJWJHJIUVPEHQT-LYBSBZHASA-N	403.527	-0.270	30	20	HBED	
N#Cc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CN2C(=O)CNC2=O)cc1	1793764945	QYVOHSTXBNBVTC-JLVBRIDZSA-N	411.418	-0.687	30	20	HBED	
CS(=O)(=O)N1CCC(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C2(C#N)CC2)CC1	1795408587	JAXLKJDPFHHGGJ-MUJYYYPQSA-N	424.523	-0.449	30	20	HBED	
O=C(C[C@@H]1NC(=O)NC1=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/N1CCCCC1	1798429946	MOXAGEREEXQPGB-ITSKUMBLSA-N	404.471	-0.306	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1nccn1	1799412835	DFCNJMAITZWNPE-CWPLJXCYSA-N	410.434	-0.182	30	20	HBED	
C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800775049	XPAHDPPHIQTTGN-JFILPPLUSA-N	409.439	-0.423	30	20	HBED	
CN1CCN(CC(=O)N[C@H]2CCc3nc(NC(=O)C#CC(=O)O)sc3C2)CC1	1825666621	BBSFNEXDHNCUGN-LBPRGKRZSA-N	405.480	-0.610	30	20	HBED	
Cn1ncnc1C(=O)N1CCOC[C@]2(CN(C(=O)Cc3ccc(C#N)cc3)CCO2)C1	1829900780	LUATUNKPEKGOBA-NRFANRHFSA-N	424.461	-0.001	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cc(C)cn3)C2)C1	1831394175	YPEXLQDVRTYLMY-PXNSSMCTSA-N	404.467	-0.314	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC1CCN(C2CCN(C(=O)CNC(N)=O)CC2)CC1	1835718267	HKUJCOGBTMCNIM-MRXNPFEDSA-N	409.531	-0.201	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1nccc3nc[nH]c13)CCO2	1836457529	PPGNOTFGUNKOFE-LJQANCHMSA-N	413.390	-0.884	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCn3cncn3)C2)C1	1839228488	FPBOKLSKOVHZGA-QFBILLFUSA-N	422.486	-0.075	30	20	HBED	
CCNC(=S)NCC(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1839656157	GHBYOQTWDDHFBL-IBGZPJMESA-N	423.539	-0.379	30	20	HBED	
Cc1cc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)ccc1O	1840043718	PZQWXABSOXSIED-FQEVSTJZSA-N	402.403	-0.141	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840814542	OZUXATBBGCDFSC-YWZLYKJASA-N	404.467	-0.173	30	20	HBED	
COCCNS(=O)(=O)c1ccc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)cc1	52388208	LSQNAAAGVABPQA-UHFFFAOYSA-N	407.452	-0.508	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(C(=O)CNc3cccc(C#N)c3)CC2)CC1	426468402	FSCUTMOIKGFFFE-UHFFFAOYSA-N	406.512	-0.393	30	20	HBED	
CNC(=O)[C@@H](C)CN(C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	478037087	XVSOBQSJIGAOBF-HNNXBMFYSA-N	421.523	-0.295	30	20	HBED	
CCN(CCS(=O)(=O)c1ccc(C#N)cc1)CC(=O)N[C@@H]1CCS(=O)(=O)C1	478415064	ISDOYCZNXBBQSH-OAHLLOKOSA-N	413.521	-0.043	30	20	HBED	
CCOC(=O)c1c(NC(=O)NCCN2CCNC(=O)C2)c(C#N)cn1CCOC	481357981	IUTFDFXZBNFDCC-UHFFFAOYSA-N	406.443	-0.264	30	20	HBED	
C=C(C)CN(CC)C(=O)[C@H](C)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	533378605	LKWDWZYMWUNRRP-IRXDYDNUSA-N	414.572	-0.280	30	20	HBED	
Cc1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CC(N)=O)c2=O)ccc1F	552394132	CSWNLEWUTZUBON-UHFFFAOYSA-N	400.435	-0.376	30	20	HBED	
COCCCn1nccc1C=c1sc(=C(C#N)C(=O)C(C)C)n(CC(N)=O)c1=O	559153829	MCLJOOOKKABWKA-UHFFFAOYSA-N	417.491	-0.644	30	20	HBED	
Cc1nc(NC(=O)C(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)nn1C	582893722	GMOWTCFCDXWOAD-UHFFFAOYSA-N	410.394	0.531	30	20	HBED	
Cc1cc(F)ccc1C=c1sc(=C(C#N)C(=O)NC2CC2)n(CC(N)=O)c1=O	608910982	ANFNQEYQHGJILN-UHFFFAOYSA-N	400.435	-0.376	30	20	HBED	
N#CCc1ccc(OC[C@H](O)CN[C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)cc1	610988667	KUIZBPHJHJPCHQ-BHIYHBOVSA-N	409.508	-0.420	30	20	HBED	
Cn1c(NCc2ccc(N3CCS(=O)(=O)CC3)cc2)c(C#N)c(=O)n(C)c1=O	726967800	BHWJVTQSKVXHGS-UHFFFAOYSA-N	403.464	-0.197	30	20	HBED	
Cn1cc(CN2CCN(C(=O)C/N=C3/NS(=O)(=O)c4ccccc43)CC2)cn1	729975858	YNEVTCLUIWKOSB-UHFFFAOYSA-N	402.480	-0.197	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CCC[C@@]23NC(=O)NC3=O)cc1	744625263	NAXSTTMUAIPQFD-SCLBCKFNSA-N	404.448	-0.294	30	20	HBED	
N#Cc1ccc(NCCNC(=O)C(=O)NC[C@]2(N3CCOCC3)CCSC2)nc1	793872996	VBGABJXONGNIBU-LJQANCHMSA-N	418.523	-0.195	30	20	HBED	
C#CCn1ccc(CN(CCOC)C(=O)C(=O)N[C@H](C)[C@@H](C)N2CCOCC2)n1	804772697	OBWCRXWHRRQBJP-IAGOWNOFSA-N	405.499	-0.283	30	20	HBED	
C#Cc1ccccc1CC(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	810163987	PVCWHIGRXJGIHJ-KRWDZBQOSA-N	410.517	-0.129	30	20	HBED	
CNS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1315066483	HPFRPTMUZGFJRA-ZFWWWQNUSA-N	409.516	-0.492	30	20	HBED	
CN(C)S(=O)(=O)CCS(=O)(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O	1663336299	SVNFDXZMRATHCP-OAHLLOKOSA-N	414.509	-0.136	30	20	HBED	
Cc1ccc(=O)n(C(C)(C)C(=O)N2CC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)n1	1779236706	QYBHVEPWAZYCMJ-HXUWFJFHSA-N	416.434	-0.795	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CCO[C@@]4(CCN(C(=O)CNC(N)=O)C4)C3)c2c1	1785629968	LDRFWRJCTIOGAQ-LJQANCHMSA-N	411.422	-0.454	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C[C@@H](NC)C(=O)O)[C@H]2C1	1786896232	ZWUXSVMIDXGJQE-QMHWVQJVSA-N	411.499	-0.398	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1nnc(C)o1)C2	1792488586	JBHCYXUVVHAGHD-PXAQZEHQSA-N	403.439	-0.631	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc([N+](=O)[O-])[nH]1)C2	1792489704	JOZROLUEAOZIJP-LXLDKNIXSA-N	417.422	-0.016	30	20	HBED	
O=C1CC[C@@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C/N=C/c2ccco2)C3)CN1	1792580405	KMWRZGDKQIZHFC-WKORZCDLSA-N	402.451	-0.186	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CC[C@H](N)C(N)=O)c1	1795636219	WAEZESQPABJMQW-ZMMAXQRCSA-N	413.478	-0.337	30	20	HBED	
C=CCSCC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(=O)n2[nH]nnc2n1	1796572734	NKJSMNGRJTZRHR-ZSBIGDGJSA-N	403.468	-0.016	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)C(C)(C)NCCC#N)C2	1798264775	DCEPRZWBLMELFA-XGUBFFRZSA-N	409.487	-0.029	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@H]1CCN(C(=O)COCCO)[C@H]1c1cccnc1	1802486872	BUDIIWWDLKEOEH-CGYSWORWSA-N	416.478	-0.045	30	20	HBED	
N#CCC(=O)N1CC[C@H](CNC(=O)CN2CCS(=O)(=O)CC2)[C@H]1c1cccnc1	1804195570	ZVSJQUMQENVTHT-VQIMIIECSA-N	419.507	-0.269	30	20	HBED	
C#CC(=O)NC[C@@H]1CCN(C(=O)CN2CCS(=O)(=O)CC2)[C@H]1c1cccnc1	1812524991	HRHPQAZLMJKZBM-LPHOPBHVSA-N	404.492	-0.549	30	20	HBED	
C[C@H](S)C(=O)N[C@H]1CCc2nc(NC(=O)CN(C)C(=O)C(=O)O)sc2C1	1824677697	XAJODLOUJSJHQY-YUMQZZPRSA-N	400.482	-0.084	30	20	HBED	
C[C@@H](S)C(=O)N[C@H]1CCc2nc(NC(=O)CN(CCO)CCO)sc2C1	1825331484	MLIWFAIQMURRFS-MNOVXSKESA-N	402.542	-0.340	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCO[C@]3(COCCN(C(=O)CNC(=N)N)C3)C2)cc1	1829902699	YXUKTADKTDBOQP-HXUWFJFHSA-N	414.466	-0.960	30	20	HBED	
C=CCCc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C(O)O)C3)C2)c(O)n1	1833695605	CWQOIYWXSQNHNQ-FQEVSTJZSA-N	421.450	-0.714	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3nnc(C)o3)CCO2)C1	1836021996	OOPGLWWYRDSASB-LIRRHRJNSA-N	406.439	-0.585	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](O)N3CCOCC3)C2)C1	1840293583	KEHLBZRTULOKHH-TZIWHRDSSA-N	423.510	-0.713	30	20	HBED	
CNS(=O)(=O)c1cccc(NC(=O)[C@H](C)NS(=O)(=O)N(C)C[C@@H](C)C#N)c1	410161336	KBTPQQTZZNXIPB-RYUDHWBXSA-N	417.513	-0.152	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)N3CCC[C@@H]3CS(N)(=O)=O)n2)c(F)c1	440388596	XNZZTXHEFUDGSQ-GFCCVEGCSA-N	420.426	0.101	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccc(CC(=O)OC)c2)CC1	479010720	CKXHLUJKLADHOX-UHFFFAOYSA-N	402.451	-0.213	30	20	HBED	
C=CCN1CC[C@H](N(C)c2nc(=NC)nc(N(C)[C@H]3CCN(CC=C)C3=O)[nH]2)C1=O	513045452	DKXFQIGABSEZRP-GJZGRUSLSA-N	414.514	-0.219	30	20	HBED	
COC(=O)CN(CCN1CCOCC1)C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1	518416054	XDOVDROBOWBWTL-UHFFFAOYSA-N	423.491	-0.193	30	20	HBED	
COCCN(CC(=O)N1CCN([C@@H](C#N)C(C)C)CC1)[C@@H]1CCS(=O)(=O)C1	537031654	ACMHATHJSQZHFB-SJORKVTESA-N	400.545	-0.186	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2ccc3occc3c2)c(=O)n1CC(N)=O	556784902	GBILKCSGVFTHGE-UHFFFAOYSA-N	408.439	-0.077	30	20	HBED	
C[C@@H](CNC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1)CN1CCOCC1	560884337	MPWJNWUUAMDQSU-INIZCTEOSA-N	400.483	-0.314	30	20	HBED	
CCN1CCN(C(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)[C@@H](C)C1=O	564071543	ZHXRHHFCJRWELE-WMLDXEAASA-N	411.462	-0.145	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(F)cc2C)c(=O)n1CC(N)=O	608910972	AAEOAFQELLMKSC-UHFFFAOYSA-N	418.450	-0.892	30	20	HBED	
CN(CCC#N)S(=O)(=O)N1CCN(C(=O)c2cccc(S(C)(=O)=O)c2)CC1	609675175	AYGANSCTWUMERK-UHFFFAOYSA-N	414.509	-0.062	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)NCCCN2CCC[C@@H](C(N)=O)C2)c1	726869435	RYGUEBCNFBAVRV-MRXNPFEDSA-N	406.508	-0.085	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cccc(S(=O)(=O)NCC#C)c2)CC1	728533006	QYAFIHPGPDENRO-UHFFFAOYSA-N	402.476	-0.895	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)N2CCCC[C@@H]2C(=O)OCC)CC1	761036529	HDHFLEAOAOHJOS-OAHLLOKOSA-N	400.501	-0.984	30	20	HBED	
C#C[C@H](NC(=O)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1)[C@H]1CCCO1	773549141	PWUAEBOSMPVEKA-VVLHAWIVSA-N	414.528	-0.152	30	20	HBED	
N#Cc1ccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)nc1	780306460	LGGICCMFEWPNBI-UHFFFAOYSA-N	418.435	-0.139	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)O	783619014	ZCQAAUVRAYSDFS-UKRRQHHQSA-N	404.510	-0.260	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC[C@H](NS(C)(=O)=O)C1)c1cc[nH]n1	789957484	QAEOZDYFASZRAN-NSHDSACASA-N	401.445	-0.766	30	20	HBED	
N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)CN2C[C@@H](C(N)=O)[C@@H](C(N)=O)C2)CC1	1307930337	RSSOMSGICLPZKW-BBWFWOEESA-N	416.457	-0.947	30	20	HBED	
C=C(C(=O)N1CC[C@]2(CN(C(=O)CN3C(=O)CNC3=O)CCO2)C1)C(F)(F)F	1783202203	CNWFEAXUQRWHQZ-HNNXBMFYSA-N	404.345	-0.513	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CC[C@@]2(CN(C(=O)CCC#N)CCO2)C1	1784370513	GWGLPWKWFYEJQG-VQIMIIECSA-N	402.455	-0.409	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](S)C(C)C)[C@H]2C1	1784536320	RRUCZMHMPZJANF-IPVBOJNNSA-N	417.528	-0.015	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cc3ncccn3)[C@H]2C1	1785418531	WKUROBHPLWPSCE-YPHDOGSUSA-N	413.478	-0.143	30	20	HBED	
N#Cc1ccc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CN4CCNC4=N)[C@H]3C2)cc1	1786842762	YILMPJDZTAQCRJ-BZSNNMDCSA-N	410.478	-0.008	30	20	HBED	
COC(=O)[C@@H]1CC=CC[C@H]1C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1	1791078005	PIASSSUCSAZRNO-BIVLZKPYSA-N	418.446	-0.191	30	20	HBED	
CC(C)[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](O)N1CCOCC1)C2	1793383734	BPHRIPNWLQCEJZ-CEEVZKBLSA-N	401.529	-0.819	30	20	HBED	
CC(C)(C)OC(=O)NC[C@H](O)CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CC#N	1795085101	AMZYBQNHDKMZBX-UMPJEAMMSA-N	410.471	-0.235	30	20	HBED	
Cc1ccc(-n2ccnn2)c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)c1	1800779477	IHLPPJPEITUVEL-YVWYUNDQSA-N	423.429	-0.133	30	20	HBED	
CS(=O)(=O)CCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2	1801530392	XUVDAKDADZFQFW-HZHYWOELSA-N	411.480	-0.277	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)Nc1cc([C@@H]2CCCCN2C(=O)CNC(N)=O)[nH]n1	1814440387	SIJAYJLPPJDUIA-FWWRYZNZSA-N	403.443	-0.072	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@H]1c1cc(NC(=O)CN2CC(=O)NC2=O)n[nH]1	1815667488	ZZOUSYMHPGLSLM-NSHDSACASA-N	402.367	-0.958	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC[C@@H]1c1cc(NC(=O)[C@@H]2C[C@H](O)CN2)n[nH]1	1820748031	NYWTYLQWRGXAEW-PIDKUATMSA-N	416.482	-0.017	30	20	HBED	
COC(=O)CSCC(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1831443246	UHXYGEMEOGQHBI-GOSISDBHSA-N	411.480	-0.347	30	20	HBED	
Cc1nc(CC(=O)NC2CCN(C3CCN(C(=O)C#CC(=O)O)CC3)CC2)no1	1833812207	RTLWBEVZBKIEMC-UHFFFAOYSA-N	403.439	-0.420	30	20	HBED	
CC[C@@H](NC(N)=O)C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1835058006	CXZSYJYZZTVAMK-OAHLLOKOSA-N	407.471	-0.907	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC1CCN(C2CCN(C(=O)[C@@H]3C[C@H](O)CN3)CC2)CC1	1835717031	IAJBLBJMXVZLON-FHWLQOOXSA-N	422.570	-0.146	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3)C2)C1	1837397738	SQBSRSREBOELAC-AVYPCKFXSA-N	409.483	-0.706	30	20	HBED	
C=CCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(=O)n4[nH]cnc4n3)C2)C1	1840172952	RKKHILDHYBGIKC-GOSISDBHSA-N	402.411	-0.936	30	20	HBED	
N/C(=N/Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCCCN1CCOCC1	303904854	VEJLRXVOQDYWQR-UHFFFAOYSA-N	402.499	-0.615	30	20	HBED	
COC(=O)[C@H]1[C@@H](O)CCCN1C(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2F)n1	445198891	QBPVXFXLNJGQBQ-GOEBONIOSA-N	415.381	0.346	30	20	HBED	
C=CCn1c(Cc2noc(CN3CCN(C)C(=O)C3)n2)nnc1N1CCOCC1	445211835	POINPFUXTBDZJS-UHFFFAOYSA-N	402.459	-0.452	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCN(CC3CCCC3)C2)CC1	501637174	HFZTULZYMWGPOW-GOSISDBHSA-N	405.543	-0.187	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)N1CCCN(S(=O)(=O)N(C)[C@H](C)CC#N)CC1	509398563	BBCKEXZKOYRWEQ-GASCZTMLSA-N	420.561	-0.048	30	20	HBED	
CCN(C[C@@H](CC(C)C)NC(=O)Cn1cnc(C#N)n1)C(=O)Cn1cnc(C#N)n1	514049069	JFLURPFPCXMSGP-CQSZACIVSA-N	412.458	-0.307	30	20	HBED	
C=CCNC(=O)CNC(=O)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1	537418027	YOUVGWKSSKXUDA-UHFFFAOYSA-N	410.500	-0.865	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)N1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21	540746427	XXFTYCXTPAJFPE-MRXNPFEDSA-N	416.434	-0.942	30	20	HBED	
Cc1ccc(C(=O)N(C)[C@H]2CCN(S(C)(=O)=O)C2)cc1S(=O)(=O)NCC#N	561064995	SAQCUBKMAQPJQW-AWEZNQCLSA-N	414.509	-0.097	30	20	HBED	
CNC(=O)C[C@H]1SC(=Nc2ccc(OC)nc2)N(CC(=O)NCCOC)C1=O	726887461	FJQQUICMJFFOAF-GFCCVEGCSA-N	409.468	-0.080	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cccc(N3CCCS3(=O)=O)c2)CC1	728533237	YNRMSAVZYQWYOA-UHFFFAOYSA-N	404.492	-0.266	30	20	HBED	
COC(=O)[C@H](C)Oc1ccc(C=c2sc(=C(C#N)C#N)n(CC(N)=O)c2=O)cc1	758589308	OLWRQRDSIXVQTK-NSHDSACASA-N	412.427	-0.638	30	20	HBED	
CC#CCS(=O)(=O)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC	810775283	ZFWZCVIRPCKGTL-UHFFFAOYSA-N	416.477	-0.201	30	20	HBED	
Cc1cc(O)nc(N2CC[C@@H](NC(=O)C/N=C3/NS(=O)(=O)c4ccccc43)C2)n1	1177885187	UJPGXSBVBDYOOL-GFCCVEGCSA-N	416.463	-0.076	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C(N)=O)cc2)CC1	1321326927	YTYVNFFKZLWLBC-CYBMUJFWSA-N	420.491	-0.560	30	20	HBED	
CS(=O)(=O)N1CCC(NC(=O)CN(CCC#N)CCN2CCOCC2)CC1	1652627722	RXACVZIYZVEOPI-UHFFFAOYSA-N	401.533	-0.926	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1CCO[C@]2(CCN(C(=O)[C@H](C)S)C2)C1	1783893770	PNOYKOPONQGDAT-YLVFBTJISA-N	402.469	-0.371	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(C)(C)NCCC#N)[C@H]2C1	1786857875	HMNWRTYMORGTQM-VGWMRTNUSA-N	422.530	-0.305	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](C)S)C[C@@H]21	1791542579	MSXXFZSQRQOGDV-UUAYOZFRSA-N	423.539	-0.245	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)[C@H](COC)NC(C)=O)C2	1792566254	YOOJPTBKYXEYQU-YQLKDAMXSA-N	406.483	-0.366	30	20	HBED	
O=C(CN1CCOCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2	1795441512	SDKQWCVDBWCCFQ-RMFSNUHRSA-N	419.522	-0.393	30	20	HBED	
O=C(Cn1ccnn1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2	1795891282	CYNHQSOICVJKHL-HGKCTWBKSA-N	401.467	-0.434	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNC(=O)C(F)(F)F)C2	1797709871	NQEZZKCXGJEKKX-GFQSEFKGSA-N	421.416	-0.172	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@H]1CCCCO1)n1cnnn1	1797818706	ZKKBRRGYHAJUHA-KMXMKJFTSA-N	421.458	-0.647	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)NC(=O)NCC)C2	1799303913	CDGBVPGXZSXUQW-MPTYRVRUSA-N	424.498	-0.207	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)c1nc3ncccn3n1)CC2	1825667897	SRGGQAQUWWQNAN-SECBINFHSA-N	411.403	-0.105	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H](CC)NC(C)=O)CCO2)C1	1829849285	UZHSJWRPPJETSD-WRWLIDTKSA-N	411.499	-0.051	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCN3CCOC3=O)C2)C1	1831393044	TYUHCOSAPGVILF-UZLBHIALSA-N	423.466	-0.677	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)N(C)C)C2)C1	1831419677	OOCFYCLXKKNXLN-DNVCBOLYSA-N	412.487	-0.695	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)CNC(=N)N)CCO3)C2)cc1	1835575222	ZCXLJYWYNQXSHN-IBGZPJMESA-N	400.439	-0.889	30	20	HBED	
Cn1nc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c2c1CCC2	1840042605	DONPSHCMUYOTRG-FQEVSTJZSA-N	416.434	-0.933	30	20	HBED	
CCOC(=O)c1cc(NC(=O)C(=O)N2CCO[C@H](C#N)C2)cc(S(C)(=O)=O)c1	440444826	KLLYMBXICYOBMV-CYBMUJFWSA-N	409.420	-0.044	30	20	HBED	
C[C@@H](CN1CCN(c2ccccn2)CC1)NC(=O)C(=O)Nc1ccn(CCC#N)n1	444575986	ZJSPUBPITFZZGN-INIZCTEOSA-N	410.482	0.457	30	20	HBED	
Cc1ccc(C(=O)NC[C@@H]2CCC[C@]23NC(=O)NC3=O)cc1S(=O)(=O)NCC#N	465379522	HLUBEIDHPLWVTM-UGSOOPFHSA-N	419.463	-0.095	30	20	HBED	
COc1cc(C#N)ccc1OCC(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	514869930	RAURULNFBIIDHC-UHFFFAOYSA-N	416.434	-0.525	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCCOC[C@H]3CCCO3)CC2)c1C#N	552691506	UNJPAFGLNSOMSP-OAHLLOKOSA-N	404.471	-0.439	30	20	HBED	
NC(=O)[C@H]1CC(C(=O)NCCN/C(O)=C2\N=CC=CC2=O)=NN1c1ccc(F)cc1	731862722	KOPVUXKLZFMGOG-RKDSPFTASA-N	414.397	-0.112	30	20	HBED	
Cn1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(C[C@H]3CCCCO3)c2=O)cn1	758095246	VTYZQQNYTZNBJV-OAHLLOKOSA-N	413.503	-0.006	30	20	HBED	
CN(CCCNC(=O)CON=C(N)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O	762738195	NKHUNNRHBKEIMD-UHFFFAOYSA-N	420.513	-0.875	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN(c2ncc(F)cn2)CC1)c1cc[nH]n1	772545412	BZWCIGZBZFXZLP-UHFFFAOYSA-N	405.390	-0.029	30	20	HBED	
CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NC[C@@H]1CC(C(N)=O)=NO1	793902916	NUWINHVKGGCRMS-FZMZJTMJSA-N	421.479	-0.114	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)NCC(=O)NC2CC2)cc1	918249589	HVGUYGHJRDUSDP-PXLXIMEGSA-N	421.479	-0.167	30	20	HBED	
COCCN(CCC#N)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@]1(O)CCOC1	1301810610	YPUPRUPIAYEMSC-RHSMWYFYSA-N	413.500	-0.302	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1C[C@]1(O)CCN(C)C1	1751214779	PEERCBOMNNTLTM-RCBQFDQVSA-N	415.495	-0.603	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H]2C=CCN2)C1	1777969223	JMIHSQVFSGISDW-LLFWKVGZSA-N	402.495	-0.113	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@@]2(CCN(C(=O)[C@@H](O)N3CCOCC3)C2)C1	1779091031	CDPBFEDKNNMLEZ-CFFCXZSUSA-N	420.466	-0.821	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ccn(C)n3)C[C@@H]21	1783530240	MIDFHDATEFPNIH-HBRMBBLDSA-N	401.467	-0.128	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CNC(=O)O3)C[C@@H]21	1788652377	CJUNYVROBFLKFS-ZZHJNMDZSA-N	424.454	-0.397	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3C(=O)C=CC3=O)[C@H]2C1	1791390738	QZPBRZKAWOQYFL-NUXNZHGMSA-N	409.508	-0.155	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(C(=O)OC)CC1)C2	1792489990	CUOZDHSMZYNUDC-ZXVJPIRHSA-N	405.451	-0.612	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](S)C(C)C)C2	1793310105	MMUKOWTVYINIRN-UXXRCYHCSA-N	421.585	-0.142	30	20	HBED	
COc1cncc(CCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)c1	1794054214	XKVKQRHNWDHSCZ-YVWYUNDQSA-N	401.419	-0.300	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCCC1=O)C2	1799304072	WNTKAULZFDJFAE-CCWDJLKJSA-N	407.467	-0.292	30	20	HBED	
CN(C)C(=O)c1cccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)c1	1801916390	RDHZPLLXQMQVTF-HGKCTWBKSA-N	413.430	-0.320	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@H](CNC(=O)CN2CCOC2=O)[C@H]1c1cccnc1	1803338251	AZMPXTDQDQRGOD-KBXCAEBGSA-N	400.391	-0.372	30	20	HBED	
O=C(O)C#CC(=O)N[C@H]1CCc2nc(NC(=O)c3cc(O)nc(O)n3)sc2C1	1817109108	VTYMRZMQPPPMJB-ZETCQYMHSA-N	403.376	-0.342	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)CC(N)=O)CCO2)C1	1831603517	GJRVHVCXOSNEJD-SIFCLUCFSA-N	411.499	-0.473	30	20	HBED	
CC(=O)N(C)CCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1832293093	CSFANNWDFSTQTM-HXUWFJFHSA-N	417.466	-0.175	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@@]2(CN(C(=O)CC[C@@H](N)C(N)=O)CCO2)C1	1835750412	WJEAEBYXGBTYSZ-CXAGYDPISA-N	418.441	-0.753	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)c3c[nH]c(=O)cn3)CCO2)C1	1838634113	YFJWAXYKTUFKQE-CRAIPNDOSA-N	410.496	-0.206	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](O)C(C)C)C2)C1	1839173215	FHMYBUKUQPMWKC-YLJYHZDGSA-N	412.483	-0.031	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](C)S)CCO2)C1	1840157527	RXBOKZIRQWWLDS-IOASZLSFSA-N	423.557	-0.911	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CCNC(=O)C3)CCO2)C1	1840227615	WJTDHOSPDZNDDG-QINHECLXSA-N	409.483	-0.440	30	20	HBED	
C[C@@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)CCCCC#N)CC2)C[C@@H](C)O1	111227378	HTUUQFNLNCFDOA-HUUCEWRRSA-N	408.546	-0.018	30	20	HBED	
COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1	497019711	MTRKDXRCOAMNKF-ABAIWWIYSA-N	405.436	-0.151	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cccc3c2oc(=O)n3C)CC1	511744575	QJTBDQDUXQDRII-UHFFFAOYSA-N	401.423	-0.484	30	20	HBED	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1ccc(C)c(S(=O)(=O)NCC#N)c1	521754541	DGNOCSYUABKGCV-CYBMUJFWSA-N	408.436	-0.699	30	20	HBED	
N#Cc1ncn(CCN=c2[nH]c3c(c(=NCCn4cnc(C#N)n4)[nH]2)SCC3)n1	553308568	DFGOCSKXZSHJBT-UHFFFAOYSA-N	408.455	-0.881	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)C(=O)NCCCN3CCOCC3)C2=O)cc1	555615782	QJTFNMALBAMSKV-GOSISDBHSA-N	413.478	-0.386	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@@H](C)[C@@H](C)N3CCOCC3)CC2)c1C#N	557702846	CLOQHMBBVNVSAK-GOEBONIOSA-N	417.514	-0.526	30	20	HBED	
CC[C@@H](C)NC(=O)CN1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	579294565	RXGQFJAPADUYRA-OAHLLOKOSA-N	421.523	-0.105	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCCC[C@H]2C(N)=O)CC1	608923224	FKPFKWNSVRFKDB-INIZCTEOSA-N	419.507	-0.269	30	20	HBED	
N#Cc1ccc(CNC(=O)COC(=O)[C@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)cc1	746570152	NQQTYOOAROIPOA-JKSUJKDBSA-N	419.459	-0.247	30	20	HBED	
CC(=O)NCC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	747860458	CMQBPYIJVKKAPW-UHFFFAOYSA-N	408.436	-0.930	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@H](C)C(=O)N2CCC(C(=O)OCC)CC2)CC1	761038718	SHPMNNOAOGIJDN-OAHLLOKOSA-N	414.528	-0.738	30	20	HBED	
COCCN1CCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CC1=O	768877016	HCCQEDLHTXPXJJ-UHFFFAOYSA-N	408.480	-0.178	30	20	HBED	
C#Cc1cccc(NC(=O)CNC(=O)C(=O)Nc2cnn(CC(=O)NC3CC3)c2)c1	783465108	RIPHISXJMIMYBV-UHFFFAOYSA-N	408.418	-0.164	30	20	HBED	
C[C@H](C(=O)OCc1cc(O)n2ncc(C#N)c2n1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	783903694	NDDFCWLRQWGAAX-KFLWBIJHSA-N	411.374	-0.099	30	20	HBED	
CCOC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	785431811	WYHCBGAEVXHSPP-RYUDHWBXSA-N	424.479	-0.312	30	20	HBED	
COCCNC(=O)[C@H](C#N)C(=O)C1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1	1342568897	ZYKKZPWNYXEVLJ-CQSZACIVSA-N	411.484	-0.399	30	20	HBED	
CNS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)[C@@H](C)CC#N	1729741213	RWBRMDFWSDGBII-RYUDHWBXSA-N	404.518	-0.532	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(CCN(C(=O)CN3CCN(C)CC3)C2)C1	1778261537	HAUMHHBZQGCSHV-OAQYLSRUSA-N	422.526	-0.427	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)CCN3C(=O)C=CC3=O)CCO2)C1	1778968152	NFGIVWOJKOBIMD-QVKFZJNVSA-N	419.478	-0.296	30	20	HBED	
O=C1C[C@H](C(=O)N2CC[C@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)CCN1	1784036931	WVRRWWPJDPGKLL-RRQLGGHWSA-N	405.499	-0.186	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCN(C)C(C)=O)[C@H]2C1	1784932810	TTZQTXOUNJLFHU-SKNOTLCPSA-N	420.510	-0.307	30	20	HBED	
C[C@H](C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(C)(C)NCCC#N)[C@H]2C1)n1cnnn1	1786860226	QIFFPOYSZLYWRW-UGUYLWEFSA-N	418.502	-0.504	30	20	HBED	
C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1	1791077986	OPDIHKMLJPYRDD-QPSCCSFWSA-N	423.466	-0.033	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1ON=C(c3ccccc3)O1)C2	1800777528	YWOOXEJGTMGQDB-ACNBBOPNSA-N	413.386	-0.601	30	20	HBED	
CC(C)NC(=O)OC(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800778855	SRDIAECBNRQTEH-YWVIFJGQSA-N	409.439	-0.423	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)Cn1ccncc1=O)CC2	1825671423	IILAAZRKJXGRJU-JTQLQIEISA-N	401.404	-0.600	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)CCC(=O)OC)C2)C1	1829765148	IPPQNJXJXAGAQV-BBIZLLLXSA-N	423.466	-0.746	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)C#N)CCO2	1830057464	FHEZKVPHMDVVMQ-KXBFYZLASA-N	410.471	-0.856	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)N(C)C(C)=O)C2)C1	1831392993	IWUFCWXSGFXWGA-RZQQEMMASA-N	409.483	-0.652	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCOC3=O)C2)C1	1831483077	JTEYWYIZJDEEMT-QAPCUYQASA-N	415.512	-0.151	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)Cn3cnnn3)CC2)CC1	1834873244	DNDBPARWKDRDRP-OAHLLOKOSA-N	405.503	-0.164	30	20	HBED	
CN(C)CC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1834940658	IDPCVAUBXQHEKT-NRFANRHFSA-N	407.511	-0.297	30	20	HBED	
N#CCCC(=O)N1CCC(N2CCC(NC(=O)[C@@H](O)N3CCOCC3)CC2)CC1	1835762210	HZKBLUUHSXAXJE-HXUWFJFHSA-N	407.515	-0.488	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCc3nc(N)n[nH]3)CCO2)C1	1837269125	NIYWOPRPOGWFER-KUHUBIRLSA-N	422.486	-0.633	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(Cl)ncn1)CCO2	1838260838	XSBWEBMKOMYOLG-KRWDZBQOSA-N	408.798	-0.712	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(COCCN(C(=O)CC[C@H](N)C(N)=O)C2)C1)C(F)(F)F	1839892431	MPVAZABLZWGTPS-LRDDRELGSA-N	422.404	-0.846	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)CCn4ccnn4)C3)C2)CCC1	1840815857	KCOLRXWHOAJFPN-LJQANCHMSA-N	402.455	-0.182	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)CS(=O)(=O)N1CCCC1)C2	1841054465	DOXXUWDSCGDVPK-SREVYHEPSA-N	424.523	-0.526	30	20	HBED	
CNS(=O)(=O)c1cccc(NC(=O)[C@@H](C)NS(=O)(=O)N(C)C[C@@H](C)C#N)c1	410161334	KBTPQQTZZNXIPB-NWDGAFQWSA-N	417.513	-0.152	30	20	HBED	
Cc1cccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)c1C#N	443018909	CMIPVTAOZXPLQG-UHFFFAOYSA-N	404.448	-0.151	30	20	HBED	
CCNC(=O)N1CC[C@@H](NC(=O)C(=O)Nc2nn(-c3ccc(C#N)cn3)cc2C)C1	460722182	XZYJVGAEJWTYCW-CQSZACIVSA-N	410.438	0.306	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)NC[C@H]2CC[C@@H](C(N)=O)O2)CC1	470173221	JZNLEMWMKVVIJT-CABCVRRESA-N	421.479	-0.393	30	20	HBED	
CC(C)Cn1c(N)c(C(=O)CN(CCC#N)CCN2CCOCC2)c(O)nc1=O	471223339	QHBRIQJXGHWSAM-UHFFFAOYSA-N	406.487	-0.082	30	20	HBED	
CNC(=O)CN1CCC(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	480289833	NVAGLCZXFSHKKS-CYBMUJFWSA-N	407.496	-0.448	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CSC[C@H]2C(=O)N2CCSCC2)C1=O	484287404	FGRUGEYMUPQQRD-NSHDSACASA-N	412.493	-0.560	30	20	HBED	
COC(=O)c1cn(C2CN(C(=O)[C@@H](C)NS(=O)(=O)c3cccc(C#N)c3)C2)nn1	500033377	LGCFJIVQVLMUMX-LLVKDONJSA-N	418.435	-0.313	30	20	HBED	
Cn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2ccc(S(C)(=O)=O)cc2)c1=O	515922375	AXMVQVJGYJNNFP-UHFFFAOYSA-N	403.485	-0.368	30	20	HBED	
C=CCOC[C@H]1NC(=O)N(CCS(=O)(=O)N2CCN(c3ccccn3)CC2)C1=O	552696029	QHNZHXWIWWQGKQ-OAHLLOKOSA-N	423.495	-0.344	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)NCCC(=O)N1CCCCCC1	557281656	NBPAFRJDXPRJKQ-UHFFFAOYSA-N	403.487	0.163	30	20	HBED	
Cc1ccc(C(=O)N2CCC[C@H](CS(N)(=O)=O)C2)cc1S(=O)(=O)NCC#N	571271652	XHUQLWRHKPMHHO-ZDUSSCGKSA-N	414.509	-0.062	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)N2[C@H]3CC[C@H]2[C@H](C(=O)OC)[C@@H]3C(=O)OC)CC1	581446351	QSUATYOAYNXQAF-YHUYYLMFSA-N	407.467	-0.295	30	20	HBED	
CN1C(=O)CN(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O	776245514	OIGAXHFNMREXSU-UHFFFAOYSA-N	405.436	-0.116	30	20	HBED	
N#Cc1ccc([C@H](O)C(=O)N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)cc1	780886789	MFTCHYIGCZBUAR-INIZCTEOSA-N	418.431	-0.183	30	20	HBED	
N#Cc1c(F)cccc1S(=O)(=O)NC(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	781593982	WLQMRFJAGQGMEL-FKGLVLAHSA-N	407.379	-0.335	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H](C)CNC(=O)OC(C)(C)C)CC1	806766789	GRQDZZRXNVIHDA-AWEZNQCLSA-N	411.503	-0.538	30	20	HBED	
CCN1CCN(C(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	916604976	SKTVLMMIOWVVAI-CQSZACIVSA-N	408.480	-0.068	30	20	HBED	
CN(C)C(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1297989948	QOXDEZVJNRMDDP-HUUCEWRRSA-N	400.487	-0.116	30	20	HBED	
N#Cc1ccc(S(=O)(=O)CCN2CCN([C@@H]3CS(=O)(=O)C[C@@H]3O)CC2)cc1	1322949826	RPYDSYCGPDWOAU-SJORKVTESA-N	413.521	-0.893	30	20	HBED	
C[C@H](C(=O)N1CCN(CCNS(=O)(=O)c2ccccc2)CC1)n1cnc(C#N)n1	1633506002	KOEZWGCKFKCZDR-OAHLLOKOSA-N	417.495	-0.167	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1778850976	YBZGLLGVNBOKSB-YJYMSZOUSA-N	406.487	-0.278	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ccc(-n4cnnc4)cc3)C[C@@H]21	1791075928	FHDXDBMWLOMVQU-SZMVWBNQSA-N	423.429	-0.051	30	20	HBED	
Nc1n[nH]c(CCC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#Cc2ccccc2)n1	1795276293	QBKMFLCCVALPRC-CWPLJXCYSA-N	408.462	-0.039	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2)n1cnnn1	1801437040	MGYBMHYKSBYLMF-CUSZFKRNSA-N	416.482	-0.478	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1CCc2nc(NC(=O)CN(CCO)CCO)sc2C1	1825323593	XLHVWEYYSIWHED-UONOGXRCSA-N	424.523	-0.620	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CCNC(=O)c3ccc[nH]3)CCO2)C1	1832880229	DAMOKLHGRKIBPO-LIRRHRJNSA-N	424.523	-0.091	30	20	HBED	
NC(=O)NCC(=O)N1CCOC[C@]2(CN(C(=O)C#Cc3ccccc3)CCO2)C1	1835103774	FUOBCAPGFVNPQG-FQEVSTJZSA-N	400.435	-0.837	30	20	HBED	
CN(C)C(=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1835431677	SJPLAJKERYEAMV-OAQYLSRUSA-N	421.494	-0.770	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ncon1)CCO2	1838320176	GIZVYBOHEAEVNN-SFHVURJKSA-N	408.411	-0.351	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H]4CCC(=O)N4)C3)C2)c1	1838905867	DDYDLAMQJJHTMO-LAUBAEHRSA-N	412.446	-0.093	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C#N)ccc3F)CCO2)C1	1839422012	YFMUMVZWFAAHFN-VBKZILBWSA-N	418.425	-0.098	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)CCc3cc(F)ccn3)C2)C1	1840041242	ZOGBLNHZMVEDHF-HXUWFJFHSA-N	419.409	-0.302	30	20	HBED	
COc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)nc1	1840042729	LVRYHVNTZFCKSR-IBGZPJMESA-N	403.391	-0.752	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)N2CCC[C@]3(CCCCO3)[C@@H]2C#N)n(C)c1=O	468659212	JHUVMLVKCJMFJD-ORAYPTAESA-N	400.439	-0.112	30	20	HBED	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1	480304117	BBOUAGPZDRZOBN-SMDDNHRTSA-N	408.436	-0.885	30	20	HBED	
COC(=O)Cn1ncc(NC(=O)C(=O)N2CCN(c3ccc(C#N)cn3)CC2)c1C	483747568	QZTGTVHIPVOJCL-UHFFFAOYSA-N	411.422	-0.082	30	20	HBED	
N#C[C@H](c1cccs1)N1CCN(C(=O)CN2CCN3C(=O)NC(=O)[C@@H]3C2)CC1	492627830	LEIPFOQPEONYSF-KGLIPLIRSA-N	402.480	-0.307	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@@H]2CCCN(c3ccn(C)n3)C2=O)C1=O	554629157	XLKZSYBFATUTLC-KGLIPLIRSA-N	402.455	-0.723	30	20	HBED	
CCNS(=O)(=O)[C@H]1CCN(C(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)C1	569397617	UONDTWAJOXJMME-LBPRGKRZSA-N	417.451	-0.382	30	20	HBED	
C#CCNC(=O)C1CCN([C@@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1	747820454	XDWLBJMKGOEBNE-HNNXBMFYSA-N	420.535	-0.157	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CC[C@@H](C(=O)NCC(F)(F)F)C2)c1=O	777564711	BQPJIEMGRAWLST-GFCCVEGCSA-N	417.388	-0.498	30	20	HBED	
C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)Cn3cc(C#N)c(O)nc3=O)CC2)C1	1440687217	OTAQBSDJARVYHC-GASCZTMLSA-N	416.482	-0.531	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cnc(OCF)cn1)C2	1782011319	ZGBOYRCSGHYCDP-AUUYWEPGSA-N	420.397	-0.002	30	20	HBED	
C=CCC(CC=C)C(=O)N1CCO[C@]2(CCN(C(=O)CN(CCO)CCO)C2)C1	1783255899	MPAWEQXJFLVIMM-NRFANRHFSA-N	409.527	-0.129	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCc3ccc(O)nn3)[C@H]2C1	1790565593	NFLRWPIQSWDQDT-QEJZJMRPSA-N	402.407	-0.818	30	20	HBED	
CC(C)[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNCP(=O)(O)O	1795519358	SWOCIQNAWLFQDY-XCCSTKFXSA-N	409.445	-0.745	30	20	HBED	
CN[C@@H](CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2)C(=O)O	1795642008	GENPSNVYALACES-RCJHGTSTSA-N	421.494	-0.663	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCc1nc(N)n[nH]1)C2	1797713596	UPNRRZYSLHTNGB-OQMKEHIESA-N	406.487	-0.518	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(C#N)CCC1)C2	1797791896	WBWHWLRMDKEOBJ-YYIAUSFCSA-N	421.450	-0.235	30	20	HBED	
CC(C)(C#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(=O)nc2cccnn12	1798496733	NMBSCDULSNFAIS-FVCICTRLSA-N	410.434	-0.158	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccc(C#N)c1	1798861581	JHIVZIWFZZBHBP-RDGPPVDQSA-N	414.462	-0.087	30	20	HBED	
N#Cc1cccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CN(CCO)CCO)c1	1800579857	GXTHEYDLZHBTNI-OPVJXMOQSA-N	416.478	-0.952	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@H](CNC(=O)c2cnncc2C(=O)O)[C@@H]1c1cccnc1	1810803088	CWBWXGWBQHQMLS-UGSOOPFHSA-N	423.385	-0.023	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3nnc(C)s3)C2)C1	1831393757	PLNQKRDEHDKVHW-LIRRHRJNSA-N	422.507	-0.116	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C3=NN(C)C(=O)CC3)CCO2)C1	1832370119	CYSQIFLFFWJTJN-QRWLVFNGSA-N	422.482	-0.358	30	20	HBED	
NC(=O)[C@@H](N)CCC(=O)NC1CCN(C2CCN(C(=O)C#CC3CC3)CC2)CC1	1834733979	MIFLTSKSXBXLGU-SFHVURJKSA-N	403.527	-0.436	30	20	HBED	
N#CCCC(=O)N1CCC(OC2CCN(C(=O)CN3CC(=O)NC3=O)CC2)CC1	1837075851	YHJNNIWXLKDGGN-UHFFFAOYSA-N	405.455	-0.159	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H]4CCC(=O)NC4)C3)C2)c1	1838733108	NPMYQWDEIWHUSU-QRWLVFNGSA-N	415.450	-0.517	30	20	HBED	
CC(C)N1CCC[C@H]1C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044113	LRYKLRLKELYAPN-OXJNMPFZSA-N	407.467	-0.596	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)C(F)(F)F)C2)C1	1840164681	OZLUPRIOONRNOA-QMTHXVAHSA-N	413.418	-0.560	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)/C=C(/C)C(=O)O)CCO2	1840835261	DRDYXFJLNQZHNR-KOAQMOKPSA-N	421.450	-0.668	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC[C@H](CS(N)(=O)=O)C1	481769995	WBBZVFSPCVBTKY-OCCSQVGLSA-N	414.509	-0.248	30	20	HBED	
C[C@H](CNC(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O)S(C)(=O)=O	517254593	ZTBIARSAKPLYCV-DOMZBBRYSA-N	406.464	-0.675	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	543226025	RUIZNBACDBBITA-UHFFFAOYSA-N	412.406	-0.031	30	20	HBED	
C=CCNc1nnc(S(=O)(=O)[C@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)s1	559193049	DUOABDHSARHSKM-NXEZZACHSA-N	408.527	-0.056	30	20	HBED	
CNS(=O)(=O)[C@H]1CCN(C(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)C1	611003427	BJPWEWKZSMSPNT-FZMZJTMJSA-N	400.482	-0.625	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(CC(=O)NC)cc2)CC1	674194468	VPGQONBGWKNWSD-UHFFFAOYSA-N	401.467	-0.640	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)NCCCN2CCC[C@@H](C(N)=O)C2)cc1	726863207	BZQQYLJCUWCYSQ-MRXNPFEDSA-N	406.508	-0.085	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2ccc([C@]3(C)NC(=O)NC3=O)cc2)CC1	748540311	USHKJROGVFKVEN-NRFANRHFSA-N	411.462	-0.362	30	20	HBED	
CN(C[C@H](O)CO)C(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1	785114704	HYTMFNRZSXQMTF-XEMYWUMJSA-N	412.468	-0.751	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2c(C)nn(CCS(C)(=O)=O)c2C)c1=O	797804650	PCGKNGWCGOPKTC-UHFFFAOYSA-N	423.495	-0.550	30	20	HBED	
COC(=O)[C@@H](NC(=O)COC(=O)C/N=C1/NS(=O)(=O)c2ccccc21)C(C)C	811035649	PJBIDAKOIPWJOS-HNNXBMFYSA-N	411.436	-0.418	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)NC(C)(CO)CO)cc1	821571462	PMGLRNJBCAOMNJ-ZHZULCJRSA-N	412.468	-0.703	30	20	HBED	
COc1cccc(NC(=O)[C@@H](C#N)C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1	916894258	OLSAHBQPNDEMRJ-ZDUSSCGKSA-N	410.390	-0.210	30	20	HBED	
CCCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CC(=O)N(C)C	918729708	HAIJPWQZHAGAOA-UHFFFAOYSA-N	416.507	-0.849	30	20	HBED	
C[C@H](Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1)N1CCOCC1	1692728884	RJEXUPGTIGTHHI-BZUAXINKSA-N	424.527	-0.370	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)CCN3C(=O)C=CC3=O)CCO2)C1	1778968159	NFGIVWOJKOBIMD-YCRPNKLZSA-N	419.478	-0.296	30	20	HBED	
CN[C@@H](CC(=O)N1CCO[C@@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1)C(=O)O	1779016297	CJSRJXFGTVVCDH-HOVJHJAMSA-N	409.487	-0.649	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(CCN(C(=O)CN(CCO)CCO)C2)C1)C(F)(F)F	1783261273	BLWWQOMZQZXCER-MRXNPFEDSA-N	409.405	-0.779	30	20	HBED	
C[C@H](CC(N)=O)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/N3CCCCC3)[C@H]2C1	1788601948	DOVKXZOOQKMFMB-SIHPIDAJSA-N	407.515	-0.051	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccc(=O)n1O	1794359524	WMJVFNNZLREODY-YXPYIKCWSA-N	405.451	-0.138	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1n[nH]c(C)c1F	1794472854	DAGGETYBTORRJZ-LXBXGBMDSA-N	405.430	-0.081	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CC(F)(F)C(=O)O	1796348639	MPYAPIXSNMAAID-OAILTHCBSA-N	415.393	-0.456	30	20	HBED	
CC(C)(C)OC(=O)N1CC(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)C1	1797147746	WWFVCOKTAITWQA-XOIINTDNSA-N	421.450	-0.469	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc(O)nc1	1798635848	FZXLKMGSIWOSQG-XOGJXXCJSA-N	400.435	-0.151	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cccc(O)n3)C2)C1	1831391074	FQCBWNNRLJSMKH-MGPUTAFESA-N	403.435	-0.105	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)CS(C)(=O)=O)CCO2	1831462999	BHGPHIFGTIRKOR-VQIMIIECSA-N	414.524	-0.073	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCNC(=O)C3)C2)C1	1831499947	YXBUVJWVFIEBBG-ALKREAHSSA-N	413.540	-0.077	30	20	HBED	
Cc1nc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cs1	1832972186	CJBCIPXHOXGIHL-GOSISDBHSA-N	407.448	-0.462	30	20	HBED	
CSc1ncccc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1838287838	YOTQAPXDGHRTNM-LJQANCHMSA-N	419.459	-0.039	30	20	HBED	
O=C1C[C@H](C(=O)N2CCO[C@@]3(COCCN(C(=O)C/N=C/c4ccco4)C3)C2)CN1	1839869538	BNRLJKUGUVTKDW-AMKVXVQZSA-N	418.450	-0.709	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1840042173	FVCJYCFVVKTECU-NRFANRHFSA-N	418.446	-0.771	30	20	HBED	
Cn1cc(S(=O)(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c(=O)n(C)c1=O	15330593	QOQYOXRJZZMCIM-UHFFFAOYSA-N	403.464	-0.538	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NCCC(=O)N2CCN(c3ccccc3)CC2)CCO1	409592799	SNMNFSIWRNNFPV-QGZVFWFLSA-N	407.496	-0.216	30	20	HBED	
C=C(C)[C@H]1OCC[C@@H]1CNC(=O)C(=O)N1CCN(C(=O)CN2CCOCC2)CC1	430410524	RDPPDQAYBYXLOA-SJLPKXTDSA-N	408.499	-0.913	30	20	HBED	
CC(C)(C)n1cc(C#N)cc1NC(=O)C(=O)N1CCN(C(=O)Cn2cnnn2)CC1	434922339	APQGMSYPEIWVGI-UHFFFAOYSA-N	413.442	-0.589	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(S(=O)(=O)c1ccc(Cl)cc1C#N)C2	466755166	QVRRSNQMJSGLIE-UHFFFAOYSA-N	424.870	-0.137	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(c2cnn(C)c2)C(=O)C1	482858411	OLEPCMSWGZEHBL-CYBMUJFWSA-N	416.463	-0.166	30	20	HBED	
C=CCn1c([C@H]2CCCO2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1	508847383	VCDDNWDIGYDHHB-CYBMUJFWSA-N	402.459	-0.218	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2ccccn2)c1=O	523088845	LIVJMJYPQNDYKH-UHFFFAOYSA-N	402.476	-0.393	30	20	HBED	
N#CC(C(=O)[C@H]1CCCOC1)=c1sc(=Cc2ccsc2)c(=O)n1CC(N)=O	530317992	ZSODURAQFXLUGF-LBPRGKRZSA-N	403.485	-0.045	30	20	HBED	
C[C@H](CNC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1)CN1CCOCC1	560884338	MPWJNWUUAMDQSU-MRXNPFEDSA-N	400.483	-0.314	30	20	HBED	
Cc1nc(CN2CCN(C(=O)CNS(=O)(=O)c3ccc(C#N)cc3)CC2)no1	571605713	FRWWQKTVMVFSKL-UHFFFAOYSA-N	404.452	-0.128	30	20	HBED	
Cn1c(NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C#N)c(=O)n(C)c1=O	589797333	FTRSOXPCXGRSQO-UHFFFAOYSA-N	419.463	-0.411	30	20	HBED	
CN(C)C(=O)Cn1c(=C(C#N)C(=O)C2CCCC2)sc(=Cc2cnn(C)c2)c1=O	781660395	DDNVJBLYGDWPBV-UHFFFAOYSA-N	413.503	-0.006	30	20	HBED	
COC(=O)[C@@H]1CC(=O)N(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1	782266675	MBGGXNSNHUYJBH-OAHLLOKOSA-N	406.464	-0.156	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)C(=O)Nc1ccc(C(=O)N2CCN(C)CC2)cc1	783348222	ZSAHMYLHEVKBBD-UHFFFAOYSA-N	422.507	-0.270	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)[C@H]3CCCN(C(N)=O)C3)CC2)o1	915379691	LTLWRVMDMGIFMI-ZDUSSCGKSA-N	404.427	-0.163	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)NC1CCN(S(=O)(=O)c2cnn(C)c2)CC1	1256594141	FBRIXGDNMVBGEL-GFCCVEGCSA-N	404.518	-0.501	30	20	HBED	
CN(C)C(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1552731992	OUCAKIOSKLXHRS-ZFWWWQNUSA-N	421.527	-0.555	30	20	HBED	
CN1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCO[C@@H](C#N)C2)CC1	1665530090	NEISFBQOZGVQJH-ROUUACIJSA-N	421.523	-0.570	30	20	HBED	
O=C1NCCCn2nc(C(=O)N3CC[C@@]4(CN(C(=O)C#CC5CC5)CCO4)C3)cc21	1778379106	CFSNFQYJBGHCGU-OAQYLSRUSA-N	411.462	-0.127	30	20	HBED	
COC(=O)c1ccc(C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)cn1	1783561955	SAEUPANUTFYUGD-LJQANCHMSA-N	401.375	-0.600	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCNC(=S)NC)C[C@@H]21	1784485575	PXNRKJCPGWRDLA-VGWMRTNUSA-N	410.540	-0.512	30	20	HBED	
CC(C)(C#N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCN3C(=O)C=CC3=O)[C@H]2C1	1784802651	YDJHRQQJIVMTEQ-KKUMJFAQSA-N	402.451	-0.169	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3ncn(-c4ccccc4)n3)[C@H]2C1	1787584472	FQBMUCNTSYIDHO-XIRDDKMYSA-N	423.429	-0.051	30	20	HBED	
COc1cc(C#N)cc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CNC(N)=O)C[C@@H]32)c1	1789259110	HYDMVNOMLFQESW-JQFCIGGWSA-N	415.450	-0.172	30	20	HBED	
C[C@H](C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21)n1cnnn1	1791687818	YFHSNVKNYBHRTB-LUHHERHRSA-N	418.502	-0.315	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCn1cncn1)C2	1799305670	YKOFJOQENIBEHS-JLVBRIDZSA-N	405.455	-0.233	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CSCC(=O)O	1801020034	LIYJXYBWSHCJMW-YWVIFJGQSA-N	412.512	-0.324	30	20	HBED	
O=C(O)C#CC(=O)N[C@H]1CCc2nc(NC(=O)Cn3ccncc3=O)sc2C1	1824542165	JEVAYSVKHLGFEN-JTQLQIEISA-N	401.404	-0.600	30	20	HBED	
O=C(NCC(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1)c1ccco1	1831213129	KINUFRZBMPWCLK-OAQYLSRUSA-N	415.446	-0.121	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCn3ccnn3)C2)C1	1831438348	OOYLAOLEYZYVQH-QFBILLFUSA-N	407.471	-0.284	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cccc(=O)n3O)CCO2)C1	1833470237	XSISNJHLZWXETL-QRWLVFNGSA-N	419.434	-0.806	30	20	HBED	
CN(C)C(=O)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)ccc3F)C2)C1	1835435859	VBDAMVWZILAULT-FQEVSTJZSA-N	418.425	-0.144	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)CCN4CCOCC4)CCO3)C2)CC1	1835443632	JPDPEFXNRJENLT-FQEVSTJZSA-N	406.483	-0.531	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](N)CCC(N)=O)CCO2)C1	1835561192	YJWZVSQRSKMICS-WWMYMODYSA-N	422.526	-0.196	30	20	HBED	
N#CC1(C(=O)N2CCC(OC3CCN(C(=O)CN4CC(=O)NC4=O)CC3)CC2)CC1	1837075337	MGXVRSAXVMJRSF-UHFFFAOYSA-N	417.466	-0.159	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccnnc3O)CCO2)C1	1838372825	RGSXQAKAGSMDHB-FOIQADDNSA-N	420.466	-0.175	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](COC)NC(C)=O)C2)C1	1839843252	VMUGATNPNLFFPR-VPWXQRGCSA-N	411.499	-0.194	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)C(=O)Nc3cccnc3)C2)C1	1840161515	RVVGGGZHCNTJSF-FZKQIMNGSA-N	408.480	-0.205	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CSCC(=O)O)CCO2)C1	1840191250	OHPAPJYJOAVHTF-RDTXWAMCSA-N	416.496	-0.148	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCn3ccnn3)CCO2)C1	1840445680	GSPKICCIYAMLGE-APWZRJJASA-N	407.471	-0.284	30	20	HBED	
CC(=O)N1CCN(CC(=O)N2CCCC23CN(C(=O)C(C)(C)NCCC#N)C3)CC1	1843973329	NOPZUWBLVSEJRH-UHFFFAOYSA-N	418.542	-0.364	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)CN2CCS(=O)(=O)CC2)c1	1848071769	KFSOIBNEXUDIGF-HOTGVXAUSA-N	405.480	-0.568	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)N(C)CCCNS(=O)(=O)N(C)C[C@@H](C)C#N	409499468	JXWSBPCBCVIWAF-UONOGXRCSA-N	408.550	-0.430	30	20	HBED	
C[C@@H](C#N)CN(C)S(=O)(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	410138780	HQUOWBAURDRUGZ-NSHDSACASA-N	405.458	-0.201	30	20	HBED	
CCS(=O)(=O)N1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	481251403	DGBADURYOGHQNW-CYBMUJFWSA-N	414.509	-0.281	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NC2CCN(S(=O)(=O)N3CCOCC3)CC2)c1	522800321	SCWKAXFBLVTTIU-UHFFFAOYSA-N	414.509	-0.122	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccccn2)c1=O	523743726	HJQAWEWFTCBAPO-UHFFFAOYSA-N	414.487	-0.297	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cc(F)ccc2C)c(=O)n1CC(N)=O	538670221	CDPLRNBVWQXJLN-UHFFFAOYSA-N	402.451	-0.128	30	20	HBED	
C=CCNC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1	539697239	COOWTKJWEGQSDS-UHFFFAOYSA-N	408.480	-0.429	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCCN2C[C@H](C)C[C@@H](C)C2)CC1	559793343	MYCGTPPXFCMQAQ-QZTJIDSGSA-N	407.559	-0.083	30	20	HBED	
CCC(CC)C(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1CC(N)=O	561310059	DBGUPGKWRHNPMD-UHFFFAOYSA-N	401.492	-0.055	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC(N(CC)S(C)(=O)=O)CC2)C1=O	596119484	MEZFEPWUQFSDJA-UHFFFAOYSA-N	400.457	-0.764	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	609836322	DRHXCCFKEKMEOB-MRXNPFEDSA-N	420.491	-0.615	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CS(=O)(=O)CCCc2ccccc2)CC1	728531787	PYLSEEHEGBMKDA-UHFFFAOYSA-N	405.520	-0.072	30	20	HBED	
COc1cccc([C@H](C#N)NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c1OC	729428396	VZKAAEVXZTXJFW-LBPRGKRZSA-N	412.406	-0.168	30	20	HBED	
C[C@H]1CCCCN1C(=O)CN1CCN(C(=O)C(=O)Nc2cnn(CC#N)c2)CC1	746366140	ZLLCGYIYZOSNRL-HNNXBMFYSA-N	401.471	-0.110	30	20	HBED	
O=C1NC(=O)N2CCN(C(=O)CCC/N=C3/NS(=O)(=O)c4ccccc43)C[C@H]12	764510796	CZGIQQCJSLLPSD-GFCCVEGCSA-N	405.436	-0.732	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCCC[C@H]1CS(N)(=O)=O	769595002	RBZUFYPRMGNCAM-JSGCOSHPSA-N	414.509	-0.105	30	20	HBED	
CCc1c(C(=O)NS(=O)(=O)CC2(C#N)CCC2)cnc2c1c(=O)n(C)c(=O)n2C	771079859	NFYDRYORLXBULU-UHFFFAOYSA-N	419.463	-0.052	30	20	HBED	
CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CC[C@](O)(C(N)=O)C1	803165610	NDOXPYKPXRTLDJ-SCLBCKFNSA-N	408.480	-0.412	30	20	HBED	
CCc1nnc(N2CCO[C@@H](C#N)C2)n1CCS(=O)(=O)N1CCSCC1	1306215663	NMNDNNSHSZOERL-ZDUSSCGKSA-N	400.530	-0.052	30	20	HBED	
N#CCCCCS(=O)(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	1318434515	YMOZDWHJQYMKSB-ZDUSSCGKSA-N	413.543	-0.855	30	20	HBED	
CC(C)OCCCNC(=O)[C@H](C#N)C(=O)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1	1516637400	NAIQNMTYTDDIFS-SOUVJXGZSA-N	413.496	-0.338	30	20	HBED	
COCCN(CCC#N)c1nnc([C@@H]2CCOC2)n1C[C@]1(O)CCS(=O)(=O)C1	1771112654	UZKTWVAQPCHUGO-RHSMWYFYSA-N	413.500	-0.302	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CCO[C@]3(CCN(C(=O)[C@@H]4C[C@H](O)CN4)C3)C2)c1	1781046539	REEAMABPOJRMPL-MDKPJZGXSA-N	414.462	-0.267	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(CN(C(=O)CS(C)(=O)=O)CCO2)C1	1781266889	DCCKSCYXRVMOHD-KRWDZBQOSA-N	402.469	-0.630	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CN1CCSCC1)C2	1782009731	WHWNBAFADFMOTN-DNVCBOLYSA-N	409.508	-0.363	30	20	HBED	
C=CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CNCP(=O)(O)O)C[C@@H]21	1784500953	GBJALLHJYAWOPE-AJNGGQMLSA-N	419.415	-0.718	30	20	HBED	
CS(=O)(=O)c1cncc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CC#N)[C@H]3C2)c1	1786364653	OKHJIVTYRVPLIO-RCBQFDQVSA-N	406.464	-0.008	30	20	HBED	
N=C1NCCN1CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=N/N3CCCCC3)[C@H]2C1	1788601772	JVRPBTXWYRSBJP-LTKSSQCXSA-N	419.530	-0.722	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](COC)NC(C)=O)[C@H]2C1	1788772516	KKZBMVBDAKEYRQ-HILJTLORSA-N	409.483	-0.845	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)CS(C)(=O)=O)C2	1793340005	FILCBTSZZXFROR-DGADGQDISA-N	400.497	-0.705	30	20	HBED	
N#Cc1cccc(CCC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C2=NNC(=O)C2)c1	1797677451	GKZANHGWKQCBPM-CWPLJXCYSA-N	409.446	-0.044	30	20	HBED	
CN(CC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/O[C@H]1CCCCO1)C(=O)C(=O)O	1798496757	GWHSULPLJOZOGB-VLIREIDCSA-N	424.454	-0.303	30	20	HBED	
C=C(C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](O)NC(=O)OCC)C2)C(F)(F)F	1800550914	BTAKKJWVBVPQJV-LSCVPOLPSA-N	409.361	-0.241	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)C(C)=O)CCO2	1831114926	GJQIAFDTAYOOID-IZRJCCQOSA-N	421.494	-0.084	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(=O)cco3)C2)C1	1831391962	YKWPEKBMEZRCJY-MGPUTAFESA-N	404.419	-0.252	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CCC(=O)N3)CCO2)C1	1835123471	LHTAMNUNZSGPDM-MDOVXXIYSA-N	409.483	-0.706	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc(O)[nH]3)C2)C1	1837398444	ABQZIQOZAIMWPY-KUHUBIRLSA-N	408.455	-0.242	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(COCCN(C(=O)c3cn[nH]c3)C2)C1	1837443978	VIIHCTACWBFBTO-OZNZCJATSA-N	404.471	-0.049	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnnn3C)C2)C1	1839223117	MJCFTRLURQCVNY-RDTXWAMCSA-N	408.459	-0.314	30	20	HBED	
CN1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)C/N=C/c4ccco4)C3)C2)C1	1840570934	POEKHSSCVYPZMK-JFOGYLRVSA-N	404.467	-0.284	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)CCO1	409538762	XFTARHUTZUYQQB-OAHLLOKOSA-N	421.545	-0.806	30	20	HBED	
Cn1ncc(C(=O)NC2CN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)c1C#N	476605317	VKUNHVKUCSLKPR-UHFFFAOYSA-N	403.420	-0.134	30	20	HBED	
C=CCN1CC[C@H](N(C)CC(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)C1=O	499993826	BVUKVUGVRLQGPF-ZACQAIPSSA-N	413.540	-0.100	30	20	HBED	
N#Cc1ccnc(N2CCN(C(=O)[C@H]3CC(=O)N([C@H]4CCS(=O)(=O)C4)C3)CC2)c1	506502203	JQWAVYXYSVOAPN-HOTGVXAUSA-N	417.491	-0.363	30	20	HBED	
N#Cc1ccc(CS(=O)(=O)CC(=O)NCC(=O)NCCN2CCOCC2)cc1	522028268	DLEPRKSAMNOIGM-UHFFFAOYSA-N	408.480	-0.962	30	20	HBED	
CN(C)C(=O)CCN1CCC(NC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	572083798	QRKRFKGCMGFYJK-UHFFFAOYSA-N	421.523	-0.105	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)Cn3ccc(O)nc3=O)CC2)o1	728319223	DKJGDBCXQPWLDO-UHFFFAOYSA-N	402.367	-0.991	30	20	HBED	
N#Cc1ccc(NC(=O)C(=O)NCCS(=O)(=O)N2CCOCC2)c(Cl)c1	768719403	FMJJWACEWKADKP-UHFFFAOYSA-N	400.844	-0.072	30	20	HBED	
N#CC1(CS(=O)(=O)NC(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)CC1	793194204	GRFVOWQYWZEVDY-UHFFFAOYSA-N	402.432	-0.192	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2csc(C)n2)c(=O)n1CCOC	838226081	WNCLRMOTIMSFLU-UHFFFAOYSA-N	408.505	-0.413	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc(N3CCC[C@@H](C(N)=O)C3)cc2)CC1	1261439760	VGHVQIAIAYKAEN-GOSISDBHSA-N	411.506	-0.105	30	20	HBED	
CNS(=O)(=O)CCn1c(Cn2nc(C)cc2C)nnc1N1CCO[C@@H](C#N)C1	1767857524	XWZSLZNMBNSGKE-AWEZNQCLSA-N	408.488	-0.582	30	20	HBED	
O=C1CC[C@@H](C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC4(O)CCCCC4)C3)C2)N1	1779064728	MXCRCOUBRFQEHP-HRAATJIYSA-N	403.479	-0.207	30	20	HBED	
N#Cc1cc(CC(=O)N2CCO[C@@]3(CCN(C(=O)[C@@H]4C[C@H](O)CN4)C3)C2)ccc1F	1781045502	RCMMVGJJZJWMMP-MDKPJZGXSA-N	416.453	-0.207	30	20	HBED	
N#Cc1cc(CC(=O)N2CC[C@@]3(C2)CN(C(=O)[C@@H]2C[C@H](O)CN2)CCO3)ccc1F	1781299640	VHXOEYFULCVEEW-DJPFJPOOSA-N	416.453	-0.207	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CCNC(C)=O)C1	1781790771	RIAIVTXQHMSRKI-LRJKKDHCSA-N	420.510	-0.115	30	20	HBED	
CC(C)[C@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CC(=O)NC3=O)C[C@@H]21	1784535131	VDAPKWKKKSWTJY-QCQGSNGOSA-N	412.512	-0.528	30	20	HBED	
C=C(C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3C(=O)CNC3=O)[C@H]2C1)C(F)(F)F	1784952735	BAAIBOPGWVRENW-SRVKXCTJSA-N	418.372	-0.364	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cn3cnnn3)[C@H]2C1	1787092230	IHAOBILGZXGBGR-KKUMJFAQSA-N	406.443	-0.838	30	20	HBED	
COc1ccc(OCC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)cc1	1800774872	PZLYTRSPZOZUJN-VTEUUUEMSA-N	402.403	-0.248	30	20	HBED	
Cn1ccc2c(O)ncc(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)C#CC(=O)O)c21	1800778076	ZZVLNAOIGVZPQY-DPIQGUFMSA-N	412.402	-0.430	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)c2cnc(O)nc2O)[C@@H]1c1cccnc1	1808282750	XFJDENGARXOPGD-WBMJQRKESA-N	411.374	-0.310	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@H](NC(=O)CCN1C(=O)C=CC1=O)CC2	1825660969	AWFARJIMNFGSPG-SNVBAGLBSA-N	416.415	-0.542	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cccc(=O)n1O)CC2	1825663539	JGWZTKBYHARXBV-VIFPVBQESA-N	402.388	-0.144	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccnn3)C2)C1	1831406723	AZQIKZOCELNXHK-LJQANCHMSA-N	407.471	-0.283	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cc1cccnc1Cl)CCO2	1832723669	UHKSGGCUHCWMIX-LJQANCHMSA-N	421.837	-0.178	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1coc(C)n1)CCO2	1834202473	CLZQGUQWUDTYAM-FBQMEGEOSA-N	418.450	-0.089	30	20	HBED	
N#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](N)Cc3cccnc3)C2)C1	1835357207	KOHFYLZWNUVFJM-PXNSSMCTSA-N	401.467	-0.288	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)CSC(=N)N)CCO2)C1	1835512213	JIYIWTRIYCSSFU-ACJLOTCBSA-N	414.528	-0.357	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)ccc3F)C2)C1	1839164756	VKLOTQNYUZQNLB-VLIAUNLRSA-N	418.425	-0.098	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ncc(F)cc3F)C2)C1	1840039917	JVNLEPZOMHUMGW-SFHVURJKSA-N	409.345	-0.482	30	20	HBED	
COc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cn1	1840039941	KKZWVTMUJKSODK-LJQANCHMSA-N	403.391	-0.752	30	20	HBED	
CN(CC(=O)N1CCN(CC(=O)NC2CC2)CC1)S(=O)(=O)c1ccc(C#N)cc1	25480169	HUMUEXZWHZXEIT-UHFFFAOYSA-N	419.507	-0.398	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCO[C@@H](CN3C(=O)c4ccccc4C3=O)C2)CCO1	409514912	BWLOZUIPCZUSOC-UONOGXRCSA-N	420.447	-0.547	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(F)cc1C#N)C(=O)NC[C@@H]1CCS(=O)(=O)C1	443069350	IZXNNCZRSVOTPG-MNOVXSKESA-N	403.457	-0.085	30	20	HBED	
COC(=O)[C@@H]1[C@H](O)CCCN1C(=O)C(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1	445195706	MMMXQXHTCLALHC-CABCVRRESA-N	412.406	-0.339	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CC[S@@](=O)C[C@H]2c2cnn(CC)c2)C1=O	489376205	ICYUJHDFVFKGPU-CFJPQMKISA-N	407.452	-0.488	30	20	HBED	
COCCN(CC(=O)N1CCN([C@@H](C#N)C(C)C)CC1)[C@H]1CCS(=O)(=O)C1	537031653	ACMHATHJSQZHFB-IRXDYDNUSA-N	400.545	-0.186	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCc2cccnc2N2CCOCC2)C1=O	550541469	PILPXDWTMLJLHP-MRXNPFEDSA-N	401.467	-0.220	30	20	HBED	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)C2=C[C@@H](O)[C@@H](O)[C@H](O)C2)CC1	590419669	HSPOGCBHYPJVMN-IIAWOOMASA-N	400.391	-0.132	30	20	HBED	
Cn1c(=O)nc(O)c2cc(S(=O)(=O)NCCNc3ncccc3C#N)cnc21	728585795	OGMITMAKFKOHME-UHFFFAOYSA-N	401.408	-0.309	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1	733150331	HZUTUJRDCZYHGX-UHFFFAOYSA-N	406.508	-0.166	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2csc(C)n2)c1=O	758079560	OATUXOFPUZWLSZ-UHFFFAOYSA-N	400.485	-0.330	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCCC[C@@H]1CS(N)(=O)=O	769595004	RBZUFYPRMGNCAM-TZMCWYRMSA-N	414.509	-0.105	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2ccc(OC[C@@H]3CCCO3)cc2)c(=O)n(C)c1=O	771897263	KTEIZIKCQGEVPM-HNNXBMFYSA-N	422.463	-0.046	30	20	HBED	
CCOC(=O)CON=C(C(=O)Nc1ccnn1[C@@H]1CCS(=O)(=O)C1)c1cc[nH]n1	789985248	BDOYDUIXPVIFGI-LLVKDONJSA-N	424.439	-0.112	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CCN2CCN(C(=O)OC(C)(C)C)CC2)CC1	792136842	NPFOUUAOHPOGSJ-UHFFFAOYSA-N	421.542	-0.177	30	20	HBED	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	830148321	RBTRSTIHHGOJND-LBPRGKRZSA-N	408.436	-0.995	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NC[C@@H]2COCCO2)c1	918454812	DESAUAONNQPLDL-HDOZFUISSA-N	424.479	-0.031	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)NCC1(N2CCOCC2)CCOCC1	1129670378	XULOWXHJFIOOFO-UHFFFAOYSA-N	422.507	-0.277	30	20	HBED	
N#Cc1cccc(C(=O)N2CC[C@]3(CN(C(=O)CN4C(=O)CNC4=O)CCO3)C2)c1	1780593023	NUOABBRQUAJNMF-FQEVSTJZSA-N	411.418	-0.446	30	20	HBED	
COc1ccc(CC(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)C(O)O)C3)c(C#N)c1	1780687798	PWNFMQVANFMQIK-DYESRHJHSA-N	417.462	-0.066	30	20	HBED	
CNC(=S)NCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(C#N)c[nH]3)[C@H]2C1	1789344667	QGWAQQXJFSTMES-DZKIICNBSA-N	418.523	-0.036	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCc3ccc(O)nn3)C[C@@H]21	1791077804	WPGPSSCXIHBTHG-QEJZJMRPSA-N	402.407	-0.818	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)C#N)C2	1797786322	WTTWWPMFXNXZRN-FZKCQIBNSA-N	409.439	-0.379	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)NC(=O)NCC)C2	1799303914	CDGBVPGXZSXUQW-PNBKFKSVSA-N	424.498	-0.207	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@](C)(O)CC(=O)O)C2	1799395989	MBOGGKRLXDCKRB-LZQKGTGASA-N	413.471	-0.007	30	20	HBED	
N#CC1(C(=O)N2CC[C@H](CNC(=O)CN3C(=O)CNC3=O)[C@@H]2c2cccnc2)CC1	1804092022	RWILAINFRXACNT-PBHICJAKSA-N	410.434	-0.057	30	20	HBED	
CN(CC(=O)NC[C@H]1CCN(C(=O)C2(C#N)CC2)[C@@H]1c1cccnc1)C(=O)C(=O)O	1812389894	NLBOUBRDZBYOOE-GDBMZVCRSA-N	413.434	-0.066	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)c4nccnc4C(N)=O)C3)C2)C1	1829669697	CQXPPKNFSBHTTR-HXUWFJFHSA-N	415.450	-0.388	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)Cn4ccncc4=O)C3)C2)C1	1829672646	VSJXSIOPRDNOCY-FQEVSTJZSA-N	402.451	-0.334	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CCC(=O)NC3)CCO2)C1	1829947324	YCFZIGXGQSIRQN-QINHECLXSA-N	407.467	-0.993	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3c(F)c(C)nn3C)C2)C1	1831391291	MOETYHBBOWEOMB-QRWLVFNGSA-N	422.457	-0.024	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@H]1C1CCN(C(=O)CN2C(=O)C=CC2=O)CC1	1831673177	CFZITFWMEXFTEV-HNNXBMFYSA-N	401.419	-0.381	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@]3(CN(C(=O)Cn4ccnn4)CCO3)C2)c1	1836210770	OXZGAONJJRMUNN-FQEVSTJZSA-N	410.434	-0.080	30	20	HBED	
CNC(=S)NCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)S)C2)C1	1837467476	NWCWHCONGGBPAH-MLGOLLRUSA-N	404.558	-0.755	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](COC)NC(C)=O)CCO2	1837737355	SZQGZNXZDLRQFX-XAUMDUMWSA-N	411.499	-0.194	30	20	HBED	
Cc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c(C)n1	1838363841	JADOGJORXWBQMP-FQEVSTJZSA-N	401.419	-0.144	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1839842383	UEHSYJKPNGQWER-LIRRHRJNSA-N	406.487	-0.012	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3nc4ncccn4n3)C2)C1	1840160338	DZFBKWQDBVNESD-PXAZEXFGSA-N	406.468	-0.487	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCCC23CN(C(=O)CN(CCO)CCO)C3)cc1	1841101268	XSUZAWRBQJURPX-UHFFFAOYSA-N	400.479	-0.409	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC2(CCCN2C(=O)c2n[nH]c3c2CS(=O)(=O)C3)C1	1843129494	URURGPMMAGBYOS-LBPRGKRZSA-N	406.464	-0.307	30	20	HBED	
O=C1CNC(=O)N1CC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)/C=N/O[C@@H]1CCCCO1	1848030505	YQBRCMCHTSBKFA-HEZFYCBQSA-N	407.427	-0.731	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCCCCN2C(=O)NC3(CCCC3)C2=O)C1=O	477587367	DXUNGMDJEKJJRQ-UHFFFAOYSA-N	419.438	-0.276	30	20	HBED	
COCCn1c(N)c(C(=O)CN2CCN(c3ncccc3C#N)CC2)c(O)nc1=O	533223798	BUGARJWNLHYPPT-UHFFFAOYSA-N	413.438	-0.551	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCN(CC(F)(F)F)C2)CC1	552256170	SERYDQCLHUNJOP-CYBMUJFWSA-N	405.421	-0.814	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NCC2(N3CCOCC3)CC(OCC)C2)C1=O	554894169	ZYDSKXRZPGZZTG-BATSVXPKSA-N	422.526	-0.382	30	20	HBED	
C=CCCCNC(=O)C(=O)N1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1	565443526	LQTQGJSNNBDNSP-HUUCEWRRSA-N	402.517	-0.433	30	20	HBED	
N#Cc1ccc(S(=O)(=O)CCN2CCN(C(=O)CN3CCOCC3)CC2)nc1	571084023	KXPFBWGVJFKFCN-UHFFFAOYSA-N	407.496	-0.797	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)N[C@@H]2CCC(=O)N[C@H]2c2cnn(CC)c2)C1=O	580629516	WCLGPYMTHUFOFR-INMHGKMJSA-N	416.482	-0.416	30	20	HBED	
Cn1cc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(C#N)cc3)CC2=O)cn1	589443565	NJZUZARYMQUFLD-UHFFFAOYSA-N	402.436	-0.555	30	20	HBED	
C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)N1C(=O)CCC1=O	603561443	HQJBGVXIBSQGII-CYBMUJFWSA-N	404.448	-0.071	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)NCC[S@@](C)=O)cc1	737296825	MKMJKXFWBCRTKR-FPNRKXMZSA-N	414.509	-0.067	30	20	HBED	
CN(C[C@@H](O)CN1CCOCC1)C(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	751432379	VUGLBIDQVTXWBD-CQSZACIVSA-N	410.496	-0.733	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)N1CCN(C(=O)[C@H]2CCCO2)CC1	787777138	XZBALBHSYGZWBL-OAHLLOKOSA-N	400.439	-0.669	30	20	HBED	
CC(C)Cn1c(N)c(C(=O)COC(=O)[C@@H](C)n2cnc(C#N)n2)c(=O)n(C)c1=O	798741837	DHDPQHZKFXGOEU-SNVBAGLBSA-N	403.399	-0.765	30	20	HBED	
C=CCNS(=O)(=O)c1ccc(C(=O)NCC2(O)CCS(=O)(=O)CC2)cc1	1117132163	VWGWNIMDKNCWIT-UHFFFAOYSA-N	402.494	-0.180	30	20	HBED	
CCS(=O)(=O)NCCn1c(C(=O)N2CCCC2)nnc1N1CCO[C@@H](C#N)C1	1766721341	RNXPQAMEAWLJQJ-ZDUSSCGKSA-N	411.488	-0.818	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCO[C@@]2(CCN(C(=O)[C@H](O)N3CCOCC3)C2)C1	1779088918	HCCMFSKCCRWSRJ-UNMCSNQZSA-N	413.474	-0.481	30	20	HBED	
CN(C)C(=O)NCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C/N=C/c3ccco3)C[C@@H]21	1783676229	BMQVUBORQBVQIM-HYVAJXQVSA-N	419.482	-0.051	30	20	HBED	
C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](CCO)NC(=O)OC(C)(C)C)[C@H]2C1	1784197926	QQRAMZRJRBPZNI-JONQDZQNSA-N	409.483	-0.125	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)CC(N)=O)[C@H]2C1	1784600576	NLWBZJDKYHFKMO-TUUVXOQKSA-N	409.483	-0.013	30	20	HBED	
CS(=O)(=O)CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1795359362	JHEHWMFZKHXGEN-LNGACEBISA-N	400.501	-0.908	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)[C@@H]1SC(=N)NC1=O	1796424603	YOTUXOKHQLMVSD-DEPYFDJDSA-N	422.507	-0.583	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCN(C(C)=O)CC1	1797303259	VWVIGLVPMZJHIW-BOLBYERCSA-N	422.526	-0.669	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCc3ccccc3[C@H]1O)C2	1800773853	KUAFSXRQQHISAO-GAWMMQFTSA-N	412.442	-0.040	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccccc1-n1nccn1)C2	1800779480	JEKUNRJDZQJHNT-HBCWATKFSA-N	409.402	-0.442	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(C#N)CCC1)N1CCN(C)CC1	1801982819	DTVCVOPOXRMEHA-ZJPYXAASSA-N	403.527	-0.094	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)Nc1nc2c(s1)C[C@H](NC(=O)C#CC(=O)O)CC2	1820201695	UDRXUWHMKLVOBC-PWSUYJOCSA-N	408.436	-0.706	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3C)C2)C1	1831435410	SBJOKCKRSXXFKD-GUXCAODWSA-N	409.483	-0.345	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)c4cc(O)nc(O)n4)C3)C2)CC1	1835342135	LICVBSOAHBADGT-GOSISDBHSA-N	403.395	-0.738	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCN3CCOCC3)CCO2)C1	1835441242	SMMFWKMJIVHCGP-RXVVDRJESA-N	423.510	-0.797	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cnc3[nH]ncc3c1)CCO2	1836814982	FPEZFSWFAGAPCY-LJQANCHMSA-N	413.390	-0.884	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCC(=O)NC3)C2)C1	1839222064	AUSXFPSBGAEYCF-GQIGUUNPSA-N	424.498	-0.230	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)c4cc(O)nc(O)n4)C3)C2)CCC1	1840813565	GVNFLCRGCVMVRY-IBGZPJMESA-N	417.422	-0.348	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCC3)CC2)CCO1	409575750	RVMGJKGZNKOHBH-QGZVFWFLSA-N	413.544	-0.230	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CCN(c2cccnn2)CC1	460602031	YVEAQZAUVLWVDR-UHFFFAOYSA-N	417.433	0.525	30	20	HBED	
CN1CCN(C(=O)CCNC(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)CC1	490791363	DOMCITHZVTXDLQ-UHFFFAOYSA-N	424.465	-0.583	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@H]1CCN(S(C)(=O)=O)C1	510446590	ZKHGZWROAVURIQ-GXTWGEPZSA-N	414.509	-0.377	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)N2CCC(CS(N)(=O)=O)CC2)c1	568937084	UEAWLFNKKKCXIJ-UHFFFAOYSA-N	400.482	-0.636	30	20	HBED	
CN1CC[C@@H](NC(=O)C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)C1=O	739124659	AEZOZLLBKJAZSL-PKJRHQKLSA-N	421.479	-0.215	30	20	HBED	
CCNS(=O)(=O)CCNC(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21	742657859	ZRUKFPOFYOFJJX-NSHDSACASA-N	402.498	-0.441	30	20	HBED	
COC(=O)CN(CC#N)CC(=O)NN1C(=O)N[C@@](C)(c2cccc(OC)c2)C1=O	746455588	TWKMHOGJUYCZNR-SFHVURJKSA-N	403.395	-0.508	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cnc(Cl)c(C)c2)c(=O)n1CC(N)=O	760385674	VJULWGUJDWRFQO-UHFFFAOYSA-N	419.894	-0.219	30	20	HBED	
COc1cc(C#N)ccc1S(=O)(=O)NC(=O)[C@H]1CCCN1C(=O)CNC(C)=O	766983611	WEMNBRAUJUBLFT-CYBMUJFWSA-N	408.436	-0.501	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@@H]2CC=CC[C@@H]2C(=O)N2CCOCC2)CC1	784395654	BEHPIPGYBBLFAY-MSOLQXFVSA-N	402.495	-0.679	30	20	HBED	
COc1ccc(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1	1320762356	RNADIFLFWDCFOQ-UHFFFAOYSA-N	417.447	-0.343	30	20	HBED	
O=C1C=CC=N/C1=C(\O)NCCNC(=O)N1CCC[C@@H](N2CCCS2(=O)=O)C1	1320964093	WVFOYTUHCFUGHE-JFVSRZABSA-N	411.484	-0.278	30	20	HBED	
N#Cc1cccc(C(=O)N2CC[C@@]3(CN(C(=O)CN4C(=O)C=CC4=O)CCO3)C2)c1	1780598307	NXLNIMXBUQZEKG-OAQYLSRUSA-N	408.414	-0.073	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cc3cnccn3)C[C@@H]21	1783528686	ZXIBBDYDPFJKHV-VGMXOEHZSA-N	413.478	-0.143	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3nccnc3C(N)=O)[C@H]2C1	1789090823	OBGKLWOIXSDFLF-AJNGGQMLSA-N	415.450	-0.793	30	20	HBED	
C=CCCc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@@H](N)CN)C3)c(O)n1	1794489722	BJQQRHGTSXKUJA-RMHZUWNSSA-N	403.483	-0.605	30	20	HBED	
CN[C@@H](CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1(O)CCCCC1)C(=O)O	1797783068	BVFKWZBSVIIOOQ-RCJHGTSTSA-N	421.494	-0.663	30	20	HBED	
N=C(N)SCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@@H]1CCCCO1	1797811106	HABGUXHFHRCWNX-YNCOYUFCSA-N	413.500	-0.268	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCc1ccc(O)nn1	1800175302	RGIVUBJXLYWBPP-BKEDOTJMSA-N	402.451	-0.257	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)c2cnc(O)nc2O)[C@H]1c1cccnc1	1808282745	XFJDENGARXOPGD-MLGOLLRUSA-N	411.374	-0.310	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)COc3ccc(O)nn3)C2)C1	1830061478	GXALIPQJFWHIPD-LJQANCHMSA-N	419.438	-0.433	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(O)ncn3)CCO2)C1	1831727974	XHJWHNMIAIJWSZ-IFXJQAMLSA-N	406.439	-0.157	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccc(O)nn3)CCO2)C1	1833834647	MYIRTEVXPVOGMM-YWZLYKJASA-N	420.466	-0.175	30	20	HBED	
C[C@@H](S)C(=O)N1CCC(OC2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)CC2)CC1	1837117360	KWTMPBOXSTXRET-RISCZKNCSA-N	412.512	-0.099	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1837401296	XWFHOPIGCSFMNV-QRWLVFNGSA-N	420.466	-0.587	30	20	HBED	
O=C1C[C@@H](C(=O)N2CCOC[C@]3(CN(C(=O)C/N=C/c4ccco4)CCO3)C2)CN1	1837565519	VRRBNLCVHQFYOO-AONXWLDDSA-N	418.450	-0.709	30	20	HBED	
C[C@H](S)C(=O)N1CCC(OC2CCN(C(=O)[C@@H](N)CCC(N)=O)CC2)CC1	1837841933	RBWXYCLUOQFVLR-WFASDCNBSA-N	400.545	-0.104	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)CSc3ncccn3)C2)C1	1840041812	JFCCRQFIJMIGIR-SFHVURJKSA-N	420.447	-0.887	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCc3ncc[nH]3)CCO2)C1	1840323552	NMOYXGYABNRLJJ-JXFKEZNVSA-N	404.467	-0.163	30	20	HBED	
C#CCN1CCC(C(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)CC1	108932987	UYVSXLKLYQCVOP-IRXDYDNUSA-N	412.556	-0.170	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NCC1(N2CCOCC2)CC1	434596168	MKGNLXQCWRJKFZ-UHFFFAOYSA-N	409.450	0.367	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(c3snc(C)c3C#N)CC2)C1=O	461203982	XQSUDFFVJXBCMF-UHFFFAOYSA-N	402.436	-0.051	30	20	HBED	
C=CCN1CC[C@H](N2CCN([C@@H]3CCN(CC=C)C3=O)[C@H](C(=O)N(C)C)C2)C1=O	499552661	MPJILENYDYCCSY-KSZLIROESA-N	403.527	-0.365	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCNC(=O)[C@H]2Cc2nc3ccccc3o2)CCO1	509239186	XXJOWJJKOIUPBX-GXTWGEPZSA-N	405.436	-0.360	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCc3ncnn3C(C)(C)C)CC2)c1C#N	517204494	YAHQZDRMSTZGPY-UHFFFAOYSA-N	413.486	-0.088	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cc(Cl)ccc2F)c(=O)n1CC(N)=O	532800345	SSDJRUKWHKWPOV-UHFFFAOYSA-N	420.853	-0.007	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc3ccn(C)c(=O)c3c2)CC1	551495576	MZAJXUKFQNPMII-UHFFFAOYSA-N	411.462	-0.077	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)NCc2ccc(S(N)(=O)=O)s2)c1	578209700	FRBCZOXXYIYGNX-UHFFFAOYSA-N	414.490	-0.138	30	20	HBED	
COCCN(C)CCN1C[C@@H](NC(=O)CNC(=O)c2ccc(C#N)cc2)CC1=O	588882230	NSFOSPAVVPSXHC-KRWDZBQOSA-N	401.467	-0.417	30	20	HBED	
COC(=O)c1cnc(C(=O)NCC#CCNC(=O)c2cnc(C(=O)OC)cn2)cn1	614022114	RKTURJAWTSWOAO-UHFFFAOYSA-N	412.362	-0.997	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccc3cnccc3c2)c(=O)n1CC(N)=O	618639988	ALELWDQGPNYKEI-UHFFFAOYSA-N	421.482	-0.029	30	20	HBED	
C[C@H](CC(=O)NCCN1CCCS1(=O)=O)/N=C1/NS(=O)(=O)c2ccccc21	742598116	DKRMKRUZPIENTR-GFCCVEGCSA-N	414.509	-0.345	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	783015238	ULQGUAAJIICBKQ-UHFFFAOYSA-N	420.469	-0.227	30	20	HBED	
C#CCC[C@@H](O)CNC(=O)C(=O)Nc1cc(C(=O)N2CCOCC2)ccc1OC	799284823	OQUOGXJIDZIOCW-OAHLLOKOSA-N	403.435	-0.003	30	20	HBED	
CS(=O)(=O)NCCn1c(-c2cccc(C#N)c2)nnc1N1CCNC(=O)CC1	1712711379	KWQWVJVUSXFGGP-UHFFFAOYSA-N	403.468	-0.308	30	20	HBED	
CN1CCN(CC(=O)N2CCO[C@]3(CCN(C(=O)c4cc(C#N)c[nH]4)C3)C2)CC1	1780335540	YNERSIHVBNADCD-HXUWFJFHSA-N	400.483	-0.423	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCC#N)C[C@@H]21	1784442059	WZXRMSIBTKUTIP-QPSCCSFWSA-N	400.501	-0.402	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CCCS3(=O)=O)C[C@@H]21	1784482412	AZUPMBMMSOHZED-JSRQGNBESA-N	412.508	-0.418	30	20	HBED	
Cc1nc(O)c(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)nc1C	1785574533	BJRCNPJOVYDIJZ-IHRRRGAJSA-N	402.407	-0.520	30	20	HBED	
N#CCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CS(=O)(=O)N3CCCC3)[C@H]2C1	1787503850	JDVAHGNITMHNMK-JYJNAYRXSA-N	412.512	-0.305	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C/N=C/c1ccco1	1797837639	AHTRQHXPKZOBEE-DZVQWLTASA-N	422.438	-0.647	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3nsnc3NC)CCO2)C1	1829748829	IDNXQVRHJKSJAL-FZKQIMNGSA-N	423.495	-0.312	30	20	HBED	
CC(C)[C@@H](O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1830864368	REKYZRKMCQTYFW-UZLBHIALSA-N	410.515	-0.258	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(O)ncn3)CCO2)C1	1831737360	ZICAYTPSPLTCJZ-QRWLVFNGSA-N	420.466	-0.175	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C[C@H]3NC(=O)NC3=O)CCO2)C1	1832696719	IDEWKOKTJDHPEP-IQUTYRLHSA-N	408.455	-0.747	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)COc4cccnn4)C3)C2)CC1	1835348238	SHGWWDPJHNOKQA-LJQANCHMSA-N	401.423	-0.384	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccnn3)C2)C1	1835674243	GUZKLMYEQHGEHQ-IBGZPJMESA-N	419.486	-0.984	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2CCO[C@]3(COCCN(C(=O)CNC(N)=O)C3)C2)c1	1839453808	FJNMXZWMRQBICP-FQEVSTJZSA-N	415.450	-0.395	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C(=O)OC)CC1)CCO2	1839895433	BNUPPUCFCFGMQW-KXBFYZLASA-N	410.467	-0.013	30	20	HBED	
C[C@@H](Oc1ccccc1)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840043473	ARGLXLKFNNJBEQ-IIBYNOLFSA-N	416.430	-0.002	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(CCCN2C(=O)[C@@H]2C[C@H](O)CN2)C1	1845067547	CEKWJJNHWKUTEC-JYJNAYRXSA-N	420.510	-0.171	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)COc2ccc(O)nn2)C1	1845771028	LHEODGWXDUWGBP-ALCCZGGFSA-N	401.423	-0.377	30	20	HBED	
CCOC(=O)c1ccc(N2CCN(S(=O)(=O)N3CCO[C@H](C#N)C3)CC2)nc1	409558549	QFUBKFRGIFPMFP-OAHLLOKOSA-N	409.468	-0.151	30	20	HBED	
COC(=O)c1cn(CC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)nn1	474320664	GWGLKKMWPFQARL-UHFFFAOYSA-N	418.435	-0.531	30	20	HBED	
C[C@@H]1CN(C(=O)C(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)C[C@@H](CO)O1	579766751	XDSQQSGLQJCISL-XOKHGSTOSA-N	400.435	-0.222	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)C(=O)NCCCCC#N)CC2)C[C@H](C)O1	588053667	SBJNJMMGCBKTHB-GJZGRUSLSA-N	415.516	-0.705	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1F)C(=O)NC[C@H]1CCS(=O)(=O)C1	610084570	KBWWIIIJXKDCRT-CMPLNLGQSA-N	403.457	-0.085	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)N=c1ccn(CC(=O)N2CCOCC2)[nH]1	611557238	GIWQHESGOROPGI-UHFFFAOYSA-N	415.458	-0.563	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@H](C)C(=O)Nc2ncnc3[nH]cnc23)C1=O	726043341	SKKVIMISCLNYLQ-MRVPVSSYSA-N	401.339	-0.800	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)N[C@@H](C)COC)sc(=Cc2cnn(CC)c2)c1=O	732562021	YKHFLMBBRPUSKM-ZDUSSCGKSA-N	401.492	-0.034	30	20	HBED	
CNC(=O)CNC(=S)NN=C(C)c1cccc(S(=O)(=O)N2CCOCC2)c1	739410788	BKCODEGQIFGGHC-UHFFFAOYSA-N	413.525	-0.358	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)OC(=O)[C@@H](C)NS(=O)(=O)c1c(C)nn(C)c1C	745358206	ZJKHVHXXXNMSSZ-PWSUYJOCSA-N	415.472	-0.353	30	20	HBED	
N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)s1	749349471	HXYBBMRVZURSBQ-LBPRGKRZSA-N	403.507	-0.106	30	20	HBED	
Cn1cc(S(=O)(=O)NN=C2CCOc3ccc([N+](=O)[O-])cc32)c(=O)n(C)c1=O	788435442	RTDFRSZEHAMVBK-UHFFFAOYSA-N	409.380	-0.543	30	20	HBED	
C#CCC[C@@H](O)CNC(=O)C(=O)Nc1cc(S(=O)(=O)NC2CC2)ccc1OC	799284019	WKHXZEMRYZUFSE-CYBMUJFWSA-N	409.464	-0.035	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2nn(CCS(=O)(=O)CC)cc2C)C1=O	1320903661	SNVCXIAEJKXXKH-UHFFFAOYSA-N	411.440	-0.458	30	20	HBED	
CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@H](C#N)C3)n2Cc2ccco2)C1	1712707118	WMEKRFZYXCWDIY-CABCVRRESA-N	422.467	-0.019	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CC[C@]2(C1)CN(C(=O)CN1CCOCC1)CCO2	1779064715	MNNAIWTZWISNSJ-QFIPXVFZSA-N	419.522	-0.153	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](C)NC(=O)C=C)C2)C1	1779276283	XQKIZTHZDHTBCX-WJJDLRKWSA-N	404.467	-0.635	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H](COC)NC(C)=O)C1	1779552964	DXBNFWYXWQBZBJ-NWUWZPLHSA-N	423.510	-0.310	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H]1CCC(=O)NC1)CCO2	1781266541	WWRYBRKBTGFEDQ-FOIQADDNSA-N	407.467	-0.148	30	20	HBED	
N#CC1(C(=O)NC[C@H]2CCN(C(=O)CN(CCO)CCO)[C@@H]2c2cccnc2)CC1	1806858537	MFJBBWKVCHQADI-IEBWSBKVSA-N	415.494	-0.322	30	20	HBED	
O=C(O)C#CC(=O)N1CCC([C@@H]2CCCCN2C(=O)Cn2ccncc2=O)CC1	1831107778	MXQISSJLKUHZKH-INIZCTEOSA-N	400.435	-0.049	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCNC(=O)C3)C2)C1	1831499952	YXBUVJWVFIEBBG-SIXWZSSISA-N	413.540	-0.077	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ncnn3C)C2)C1	1839174306	RMICSXRTRFFQDD-IBGZPJMESA-N	421.454	-0.606	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)n3cnnn3)C2)C1)C(F)(F)F	1839895263	SSXOXHPJQKKOTK-IUODEOHRSA-N	418.376	-0.191	30	20	HBED	
CC(C)c1cc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)no1	1840041340	HINHSLAUTPKCEN-LJQANCHMSA-N	405.407	-0.044	30	20	HBED	
CCc1ncsc1C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840043016	CIGFFRLUWHEHLG-SFHVURJKSA-N	407.448	-0.137	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(O)cc3F)C2)C1	1840043751	RRYYWXFJADJQEN-LJQANCHMSA-N	406.366	-0.311	30	20	HBED	
CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)Cn3cnc(C#N)n3)CC2)c1	14144518	XVJRBGRLDPRLDO-UHFFFAOYSA-N	402.436	-0.115	30	20	HBED	
N#Cc1ccc(N2CCN(CC(=O)NC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)nc1	50071641	FVQVQJSCQZYNQB-AWEZNQCLSA-N	406.468	-0.912	30	20	HBED	
CCN(C[C@@H](C)C#N)S(=O)(=O)N1CCN([C@H](C)C(=O)NCCCOC)CC1	410159422	OADJYYDSRSJGHD-JKSUJKDBSA-N	403.549	-0.128	30	20	HBED	
COCCO[C@H]1C[C@@H](CO)CN(CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)C1	447400801	RWIDBDWFVSXGHJ-SJORKVTESA-N	421.498	-0.151	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)Nc1cccnc1-n1cncn1	465416231	JSWWEVSEOHWGHU-CYBMUJFWSA-N	418.421	0.000	30	20	HBED	
COC(=O)CCN1CC[C@@H](NC(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)C1=O	472056552	WWIGHWBOHIVWDN-OAHLLOKOSA-N	417.470	-0.404	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@@H](C)C(=O)N2CCCCC2)c1=O	475848552	LRDGOUKVLZQODH-AWEZNQCLSA-N	405.455	-0.939	30	20	HBED	
CN(CCO)S(=O)(=O)c1ccccc1CNC(=O)NCCn1cnc(C#N)n1	497453974	KTWBDHXXJZIUQW-UHFFFAOYSA-N	407.456	-0.738	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1ccccc1OCC(=O)N1CCOCC1	538547248	XADVOTFLARUEAQ-UHFFFAOYSA-N	404.423	-0.719	30	20	HBED	
Cn1nnnc1N1CCC(NC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)CC1	541560906	UNSIHWJPIHHIDR-UHFFFAOYSA-N	403.468	-0.218	30	20	HBED	
Cn1c(=O)nc(O)c2nc(CCC(=O)NS(=O)(=O)Cc3ccccc3C#N)[nH]c21	750679646	WIFWSNYXKXFBPE-UHFFFAOYSA-N	416.419	-0.187	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2sccc2OC)c1=O	758077377	PBQRRBPPDJWYHM-UHFFFAOYSA-N	415.496	-0.025	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN3C(=O)N(CC(C)C)C[C@H]3C2)c1=O	782881480	ACRGOCSNTRDJHU-MRXNPFEDSA-N	418.498	-0.421	30	20	HBED	
N#CCCN(CCC#N)C(=O)COC(=O)CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1	786363463	AHEXLBFGHYQNSG-BQGCOEIASA-N	402.407	-0.262	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NCCCN1CCN(c2ncccn2)CC1)[C@@H]1CCCO1	786649006	ODZISQJKHDWJNN-IRXDYDNUSA-N	400.483	-0.598	30	20	HBED	
C[C@H]1CN(C(=O)C(=O)NCCNc2ncccc2C#N)CC[C@H]1N1CCN(C)CC1	787774010	DKRBKDCDWJZLGH-FUHWJXTLSA-N	413.526	-0.034	30	20	HBED	
CCN(C[C@H](C)C#N)C(=O)COC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	918813314	ANYRGEOBDSQXBX-OLZOCXBDSA-N	412.468	-0.297	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](C)ON=C(C)C)C2)C1	1781396018	GZIRWZJUUBXEMM-URLQWDBASA-N	412.487	-0.232	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)C3CCC4(CC3)OCCO4)C2)C1	1782943984	KMFURBHSSSIPFM-LJQANCHMSA-N	406.435	-0.162	30	20	HBED	
O=C(/C=N/N1CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CCNC(=O)C3)C[C@@H]21	1788603478	FGSQMGVJAUISBH-JUOPUIBFSA-N	419.526	-0.036	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)NC(C)=O)[C@H]2C1	1790861389	HTWJVVZZNGQOEQ-ZMCLPIDWSA-N	406.483	-0.651	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)NC(=O)CCC)C2	1792489906	BAWFESBENUPJRP-FBKURRQYSA-N	420.510	-0.261	30	20	HBED	
C=CCSCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)NS(=O)(=O)CC	1793310252	DIGRMVJBAQWHJQ-HGTKMLMNSA-N	419.569	-0.177	30	20	HBED	
C[C@@H](CC(N)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1(O)CCCCC1)C2	1793430471	JDNWMPABAPOMNO-GGXPGOJBSA-N	405.495	-0.214	30	20	HBED	
Cn1nc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C(C)(C)NCCC#N)C3)cc1O	1794322941	JRTFQTLZJFBRKI-YWVIFJGQSA-N	404.471	-0.389	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)NC(=O)CCC	1797924228	LNTOEILVZLTNOV-FBKURRQYSA-N	420.510	-0.261	30	20	HBED	
N#Cc1cc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CNC(N)=O)C3)ccc1F	1799327385	POEFBTVTESPZPY-ZSBFGKGUSA-N	403.414	-0.502	30	20	HBED	
CC(=O)N1CCN(CC(=O)N2CCC(N3CCC(NC(=O)CC#N)CC3)CC2)CC1	1834400562	WCTGXFAYTDMYLM-UHFFFAOYSA-N	418.542	-0.364	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)Cc1cccc(F)c1)CCO2	1835028918	ZSYWNGAXTVIYCQ-FQEVSTJZSA-N	404.394	-0.087	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](N)Cc1cccnc1)CCO2	1836506147	PVBIVQRYCFADES-QOKNQOGYSA-N	408.524	-0.274	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@@]3(CN(C(=O)CN4CCN(C)CC4)CCO3)C2)C1	1836664795	BRAJWIGZKDVHDV-OAQYLSRUSA-N	406.527	-0.344	30	20	HBED	
CN(CC(=O)N1CCC(OC2CCN(C(=O)C3(C#N)CC3)CC2)CC1)C(=O)C(=O)O	1837792333	VIULDGJCQKPEDZ-UHFFFAOYSA-N	420.466	-0.168	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc(OC)nn3)CCO2)C1	1838346287	MSGPBJCJGPBGNH-QRWLVFNGSA-N	418.450	-0.407	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CCNC(=O)C3)CCO2)C1	1840232125	NWYQZHFWNXPJHY-JXXFODFXSA-N	424.498	-0.230	30	20	HBED	
C[C@@H](Oc1cccnc1)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840454558	JQSAJMLHWJAWBK-FOIQADDNSA-N	417.418	-0.607	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)c1	28026305	VPAKECWZLRLYGR-UHFFFAOYSA-N	404.492	-0.366	30	20	HBED	
CCN(CCC#N)S(=O)(=O)NC1CCN(S(=O)(=O)c2cnn(C)c2)CC1	410162725	ULOVOUVUMBMSAV-UHFFFAOYSA-N	404.518	-0.357	30	20	HBED	
Cc1c([C@H]2[C@H](NC(=O)C(=O)Nc3nn(C(C)C)cc3C#N)CC(=O)N2C)cnn1C	429846284	YUHUTHPANXUDMY-ZBFHGGJFSA-N	412.454	0.404	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)Nc1ccn(CCN(C)C)n1	446803747	MWKBGHFOZISUOH-AWEZNQCLSA-N	411.470	-0.218	30	20	HBED	
CC(=O)N1CCN(C(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)[C@H](C)C1	517259057	VQBVMJNGQMPIOB-RDTXWAMCSA-N	411.462	-0.145	30	20	HBED	
N#Cc1ccc(C(=O)NCC(=O)NCCS(=O)(=O)NC[C@@H]2CCCCO2)cc1	518455599	GQGMIHXZYOYEHV-INIZCTEOSA-N	408.480	-0.107	30	20	HBED	
CN(CC(=O)N1CCOCC1)c1ccc(C#N)c(N(C)CC(=O)N2CCOCC2)n1	555141356	JSDFRGUWVJYVRZ-UHFFFAOYSA-N	416.482	-0.457	30	20	HBED	
COCCN1CC[C@@H](NC(=O)C(=O)NC2CCN(c3ccc(C#N)cn3)CC2)C1	587659070	HWZYVSCFHWQFRC-QGZVFWFLSA-N	400.483	-0.125	30	20	HBED	
N#CCN1CCN(C(=O)c2cc(S(=O)(=O)N3CCN(CC#N)CC3)c[nH]2)CC1	609196475	KDFDEOGBNVXTJA-UHFFFAOYSA-N	405.484	-0.874	30	20	HBED	
N#CCCN(C(=O)CN1CCN(C(=O)C(=O)N2CCOCC2)CC1)c1ccccc1	613244888	BFCOZTQWRHTEKN-UHFFFAOYSA-N	413.478	-0.064	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NCC(C)C)sc(=Cc2cnn(C)c2)c1=O	725763954	BVZRKKWVEAFDNA-UHFFFAOYSA-N	403.508	-0.045	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)NCCn2cncn2)c1	737289404	IYZFAVPHOSOVRL-JCMHNJIXSA-N	419.467	-0.154	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@@]2(O)CCOC2)cc1	755089902	PFTABYWNEQBWPH-CQHJRZBDSA-N	424.479	-0.295	30	20	HBED	
CC(C)(C#N)CS(=O)(=O)NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)o1	776138306	LKEJNBSYCYQCRF-UHFFFAOYSA-N	405.454	-0.090	30	20	HBED	
C#CCOCCNC(=O)C(=O)Nc1ccc(C(=O)NCC(=O)N(C)C)c(Cl)c1	785156686	VHNRNXSRRVTHMA-UHFFFAOYSA-N	408.842	-0.138	30	20	HBED	
N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)cc1O	785533900	HJLMLGPZEDXGAB-AWEZNQCLSA-N	413.477	-0.461	30	20	HBED	
N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC(=O)c1cn(CC(N)=O)nn1	790863014	SPXMTJLYJWMBKO-UHFFFAOYSA-N	402.314	-0.227	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)[C@H]3CC(=O)N([C@H]4CCS(=O)(=O)C4)C3)CC2)cn1	801290802	IVILKHHDJPZNKB-YOEHRIQHSA-N	417.491	-0.363	30	20	HBED	
C#CCN=c1nc(N2C[C@@H](C(N)=O)CC[C@@H]2C)[nH]c(N2C[C@H](C(N)=O)CC[C@@H]2C)n1	804357883	NCTKFEFJORWINT-ZQDZILKHSA-N	414.514	-0.481	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN(CC(=O)NCc2ccccc2)CC1)[C@@H]1CCCO1	809311252	GUGROFOLZWDCHV-OALUTQOASA-N	412.490	-0.256	30	20	HBED	
COC(=O)C[C@@H](NC(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21)C(=O)OC	863966921	UUHZZOVIAVSFRI-GFCCVEGCSA-N	411.436	-0.274	30	20	HBED	
Cn1cnc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C(C)(C)NCCC#N)C[C@@H]32)n1	1785874170	SAGAZAAOTRNJOR-KKUMJFAQSA-N	403.487	-0.310	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCOC3=O)C[C@@H]21	1788569925	FXQWSDYBIVKVPQ-VGWMRTNUSA-N	409.483	-0.009	30	20	HBED	
COC(=O)[C@H]1CC[C@@H](C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)C1	1791073066	LHDJFJOWOZUZLO-YXMSTPNBSA-N	406.435	-0.357	30	20	HBED	
C#CCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](O)CNC(=O)OC(C)(C)C	1792887792	CDYVWKDUVWDRJB-JYYAWHABSA-N	409.483	-0.125	30	20	HBED	
NC(=O)CC[C@H](N)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)C#CC1(O)CCCCC1)C2	1795975883	RNZLQNYDDHGKEI-YVSFHVDLSA-N	404.511	-0.084	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2	1796320910	RGDXITQFCLSGSR-DXHGZXRVSA-N	405.455	-0.265	30	20	HBED	
C[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CS(=O)(=O)N1CCCC1	1796440190	JKYFNRTZKTVAGH-XPCVCDNBSA-N	405.542	-0.680	30	20	HBED	
C#CCCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNCP(=O)(O)O)C2	1801163912	CWAYFYUINSLIBF-XOIINTDNSA-N	401.400	-0.506	30	20	HBED	
CN1CCN(CC(=O)N2CCCC[C@@H]2c2cc(NC(=O)C#CC(=O)O)n[nH]2)CC1	1822200792	AYGZDQPJDPTDCP-OAHLLOKOSA-N	402.455	-0.263	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3ncccn3)C2)C1	1829764347	KEXZICAKXATMAQ-BBIZLLLXSA-N	415.450	-0.595	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3ccc(C#N)cc3)CCO2)C1	1829905894	OAQVYHAQTHFYOV-KKSFZXQISA-N	414.462	-0.308	30	20	HBED	
CC[C@@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)N(CC)CC	1831675362	PJOSAUDAMMEDRP-OXJNMPFZSA-N	409.483	-0.349	30	20	HBED	
C#CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)[C@H](C)n3cnnn3)CC2)CC1	1833469163	WSSJGHBKTWCLNS-JKSUJKDBSA-N	417.514	-0.156	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3cnnn3)CCO2)C1	1836150762	XAJJPJUNUJTPKV-OAHLLOKOSA-N	400.386	-0.659	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H]4C[C@H](O)CN4)C3)C2)cc1	1838952617	CYDSUESFUOKZNM-WFXMLNOXSA-N	414.462	-0.649	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CCC(=O)N3C)CCO2)C1	1839215212	BZSRHKFBYWTKHS-GUXCAODWSA-N	424.498	-0.136	30	20	HBED	
COC(OC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)ON=C(C)C)CCO2	1839222596	SKZPUKBYSYMBAA-KSSFIOAISA-N	401.460	-0.137	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccc4c[nH]nc34)C2)C1	1840041809	JBYHIZLGOIHKSU-FQEVSTJZSA-N	412.402	-0.279	30	20	HBED	
C=CCC(=O)N1CCO[C@]2(COCCN(C(=O)CS(=O)(=O)N3CCCC3)C2)C1	1840173068	ALESDCKNPVHUKU-GOSISDBHSA-N	415.512	-0.556	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)N1CCN(CC(=O)Nc2cc(C)on2)CC1	409531385	AZJUQTAIBYUXCI-UHFFFAOYSA-N	414.488	-0.354	30	20	HBED	
COC(=O)CN(CC#N)CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	471153069	DFTSJJQNNKJUEE-UHFFFAOYSA-N	410.452	-0.355	30	20	HBED	
C=CCn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1	508947105	WDKZQRLDAPOWDT-UHFFFAOYSA-N	403.487	-0.127	30	20	HBED	
Cc1c(C#N)cccc1C(=O)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	513502185	XWTQRKXKMNVPIK-INIZCTEOSA-N	404.492	-0.072	30	20	HBED	
CN(C)C(=O)NCCN(C)C(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	514751412	IIQBOTJPJHYWKJ-MRXNPFEDSA-N	414.466	-0.495	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCCNS(=O)(=O)c2ccc(C)s2)C1=O	536502421	QTOJHNBLCBWYAN-UHFFFAOYSA-N	414.465	-0.572	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)NC[C@H]2CCC[C@@]23NC(=O)NC3=O)c1	569057377	RIQNHLLFRRTWAE-SJKOYZFVSA-N	405.436	-0.669	30	20	HBED	
CC(C)NS(=O)(=O)CCNC(=O)C(=O)Nc1ccccc1-n1cnc(C#N)n1	583113429	HTZIYUVCDGJQRF-UHFFFAOYSA-N	405.440	-0.479	30	20	HBED	
CCn1cc(C#N)c(=O)n(CC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)c1=O	603724392	PLKFWWGBQWAHCU-LLVKDONJSA-N	417.447	-0.473	30	20	HBED	
C#CCOc1cc(F)ccc1NC(=O)C(=O)N1CCN(S(=O)(=O)N(C)C)CC1	743889145	GCVCKJNMLWAGEW-UHFFFAOYSA-N	412.443	-0.273	30	20	HBED	
CN(CCc1ccccn1)C(=O)CNC(=O)C(=O)NCCNc1ccc(C#N)cn1	804151063	LOJZQTLIZQCBTB-UHFFFAOYSA-N	409.450	-0.306	30	20	HBED	
CCOCCCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cnn(C)c2)c1=O	837370843	XUNRMRMSJMGJMU-UHFFFAOYSA-N	419.507	-0.664	30	20	HBED	
CCCCNC(=O)CN1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	917522518	GEKJOSWCFYCZOV-UHFFFAOYSA-N	421.523	-0.214	30	20	HBED	
N#CCOc1ccccc1C(=O)N1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	1339282874	GYVVLRXQRXMESO-OAHLLOKOSA-N	420.491	-0.350	30	20	HBED	
CN1CCN(CCn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)CC1(C)C	1696884648	XCGBDZFFTCVYGZ-CVEARBPZSA-N	416.530	-0.016	30	20	HBED	
N#CCc1ccc(C(=O)N2CC[C@@]3(C2)CN(C(=O)[C@@H](N)CCC(N)=O)CCO3)cc1	1781785368	GXEMRPIFYKENNC-LAUBAEHRSA-N	413.478	-0.211	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](O)C(=O)N1CC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1781854162	JVXGQZSCAGYZPE-DJJJIMSYSA-N	408.455	-0.037	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@@]2(CN(C(=O)COCCO)CCO2)C1	1785379628	PPWAOEVHJSNXQB-FQEVSTJZSA-N	403.435	-0.224	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CNCP(=O)(O)O)[C@H]2C1	1786792926	JQIZHUQIVVSQCR-QPSCCSFWSA-N	403.416	-0.097	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCCCC1=O)C2	1792490466	ZGIWYPWMZXWXSQ-IBRLJDPESA-N	418.494	-0.553	30	20	HBED	
CC(=O)N(C)[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1796455277	NJVWDFDLLGBYAK-CMPLPMRDSA-N	407.515	-0.086	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCCC1=O)C2	1797740882	ACXNSEFXUCHYGB-VTJZSFSSSA-N	405.499	-0.330	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)n1ccnn1	1800263748	YAFFREPNBJOMPO-PYUXSEGLSA-N	402.455	-0.713	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)Nc1cc([C@@H]2CCCCN2C(=O)C#CC(=O)O)[nH]n1	1819612906	HRZWVMMMTCKBHX-KGLIPLIRSA-N	405.411	-0.359	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCC(=O)NC1)CCO2	1829946249	LUEDNLYQYBRKST-SIXWZSSISA-N	413.540	-0.077	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@]2(COCCN(C(=O)c3cc(O)nc(O)n3)C2)C1	1831215647	PJNOKUMSXGTUQP-LJQANCHMSA-N	402.407	-0.629	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](S)C(C)C)C2)C1	1831331456	CQZANUZGFNGZEH-NVXWUHKLSA-N	422.569	-0.168	30	20	HBED	
N#CCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccc4c3NC(=O)C4=O)C2)C1	1834760398	BJAANJTVMOUWLK-FQEVSTJZSA-N	412.402	-0.195	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCC(N2CCC(NC(=O)[C@@H]3C=CCN3)CC2)CC1	1835048424	MMZIPNWVKVRDRR-VOFKWLDRSA-N	415.538	-0.056	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@]2(CN(C(=O)CC[C@@H](N)C(N)=O)CCO2)C1	1835750414	WJEAEBYXGBTYSZ-DYVFJYSZSA-N	418.441	-0.753	30	20	HBED	
CC(=O)NCC(=O)N1CCOC[C@@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837565165	MYARKTYWNWYVEO-SVRLSDIQSA-N	406.439	-0.709	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(C2)CN(C(=O)c2cc(O)no2)CCO3)c1	1838108265	SNNJEZTVDVCPAZ-SFHVURJKSA-N	401.379	-0.036	30	20	HBED	
C=CCC(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)c3cc(C)on3)C2)C1	1840173567	FKNRIEVUYLEESV-LJQANCHMSA-N	406.439	-0.255	30	20	HBED	
N#Cc1cc(CC(=O)N2CC3(CCCN3C(=O)CN(CCO)CCO)C2)ccc1F	1846034456	UHLMZTUQYFJQJS-UHFFFAOYSA-N	418.469	-0.270	30	20	HBED	
O=C1CCC(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)=NN1	9539041	XQENYIOFGYRBLS-UHFFFAOYSA-N	421.435	-0.095	30	20	HBED	
CN(C)CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCO[C@@H](C#N)C1	409482705	BDGPXQKXDNRPHB-IRXDYDNUSA-N	409.512	-0.666	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)[C@@H](C)NS(=O)(=O)c1cnn(C)c1	465191099	JRVCMVKOAXCUPA-QWHCGFSZSA-N	418.483	-0.514	30	20	HBED	
CC(C)NS(=O)(=O)CCNC(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1	481245808	IXDLYGIQYXAEJB-GFCCVEGCSA-N	402.498	-0.331	30	20	HBED	
N#Cc1ccc(NC(=O)C(=O)N2CCN3C(=O)C(=O)NC[C@@H]3C2)cc1Br	500708684	IOEZSFDGLXNRMP-LLVKDONJSA-N	420.223	-0.572	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCC(=O)Nc2ccc(-n3cccn3)cc2)C1=O	512940983	QFYRGXDLBDSYGG-UHFFFAOYSA-N	410.390	-0.096	30	20	HBED	
C=CCNC(=O)NC(=O)CN1CCN(CCNS(=O)(=O)c2ccc(C)cc2)CC1	533515261	RXWPEYUKKSIFSA-UHFFFAOYSA-N	423.539	-0.097	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NCCCN2C(=O)NC3(CCCC3)C2=O)C1=O	550423238	RUZQMPDEYVSPCL-AWEZNQCLSA-N	419.482	-0.397	30	20	HBED	
CC(C)N1CC[C@H](NC(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1=O	562154421	SWBUCGKUEPICIL-IRXDYDNUSA-N	411.462	-0.099	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)N2CCN(c3ncccc3C(N)=O)CC2)CC1	562869545	PMLHQCZPKXLPCP-UHFFFAOYSA-N	400.483	-0.404	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCCCO[C@H]3CCOC3)CC2)c1C#N	573039486	SBEHAWWDDVQTMK-HNNXBMFYSA-N	404.471	-0.439	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NCCCS(N)(=O)=O)cc1	606108926	NGXPAWHUJGHHEJ-UHFFFAOYSA-N	418.497	-0.774	30	20	HBED	
N#CCOc1ccc(CNC(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1	727845161	CDZVWNSUMNOFIA-UHFFFAOYSA-N	415.450	-0.198	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1	729604105	NOMFHODHZZYXKF-UHFFFAOYSA-N	413.438	-0.632	30	20	HBED	
N#C[C@@H](C(=O)CCn1nnc2ccccc2c1=O)C(=O)N1CCS(=O)(=O)CC1	732911103	YDPRQEVCTPJEMN-ZDUSSCGKSA-N	403.420	-0.853	30	20	HBED	
COC(=O)c1[nH]n(-c2ccc(C#N)cc2)c(=O)c1CCOC(=O)CS(C)(=O)=O	744982602	OPGLFEQXNMXWSF-UHFFFAOYSA-N	407.404	-0.046	30	20	HBED	
CC(C)OCCOC[C@@H](O)CN(C)C(=O)C/N=C1/NS(=O)(=O)c2ccccc21	747417630	IATANMHEGVOWON-AWEZNQCLSA-N	413.496	-0.014	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC3(CC2)NC(=O)N(C)C3=O)c1	749240080	PIUBWACLUZSBNE-UHFFFAOYSA-N	404.448	-0.246	30	20	HBED	
CCN(CC)S(=O)(=O)c1ccc(NN=Cc2c(N)n(C)c(=O)n(C)c2=O)nc1	749809767	KCGKWUWGRBBXRG-UHFFFAOYSA-N	409.472	-0.462	30	20	HBED	
C#CCSCCNC(=O)C(=O)Nc1cnn(CC(=O)N2C[C@H](C)O[C@H](C)C2)c1	762468187	BJVWTUSYJHUIMW-OKILXGFUSA-N	407.496	-0.060	30	20	HBED	
C#CCCCNC(=O)C(=O)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1	788050316	STHWPFXTZDDGMT-UHFFFAOYSA-N	407.496	-0.821	30	20	HBED	
Cn1ccc(C=c2sc(=C(C#N)C(=O)[C@H]3CCCOC3)n(CC(N)=O)c2=O)c1	794624599	XCHOKZJQBBARHH-ZDUSSCGKSA-N	400.460	-0.768	30	20	HBED	
Cn1c(=O)c2c(ncn2CCN2CCN(C(=O)OC(C)(C)C)C[C@H]2C#N)n(C)c1=O	796486540	PKLVLOAAPRWUPI-CYBMUJFWSA-N	417.470	-0.121	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2cscn2)c(=O)n1Cc1ccon1	1319187044	DWFQVYUVULISKZ-UHFFFAOYSA-N	417.472	-0.332	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)NCCN/C(O)=C3/N=CC=CC3=O)CC2)c1C#N	1320649822	QFFHNQMLAYVMEO-MSUUIHNZSA-N	412.454	-0.042	30	20	HBED	
C=CCNS(=O)(=O)c1cc(C(=O)NCC2(O)CCS(=O)(=O)CC2)ccc1F	1322525470	UHTJRWPDDCLZEX-UHFFFAOYSA-N	420.484	-0.041	30	20	HBED	
N#Cc1cc(F)ccc1CS(=O)(=O)NCCC(=O)N[C@@H]1CCS(=O)(=O)C1	1462833248	NVAMYGHIEBACIV-CQSZACIVSA-N	403.457	-0.190	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1778786998	WDBTUWKOTXAOLZ-KDOFPFPSSA-N	405.411	-0.606	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N1CCO[C@@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1779063024	NENJRNIOQHFXCI-HRAATJIYSA-N	420.510	-0.038	30	20	HBED	
NC(=O)[C@H](N)CCC(=O)N1CCO[C@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1779064759	NJEJRTVZJHPSLA-IERDGZPVSA-N	420.510	-0.892	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(CCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1780247333	IOCKXPXBXJZLBW-OZNZCJATSA-N	402.455	-0.315	30	20	HBED	
C=CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](O)NC(=O)OCC)C[C@@H]21	1784504530	RMUQOHGWEFLRRA-BWJWTDLKSA-N	413.471	-0.378	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](CCC)NC(C)=O)C2)C1	1785439836	KDMYYTGGWOENBB-FLNVOPPSSA-N	420.510	-0.021	30	20	HBED	
N#CCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CCc2nc(O)nc(O)c2C1	1794109446	HHNDIHMXHDBHKT-JRATXPSKSA-N	415.450	-0.114	30	20	HBED	
COc1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@@H](C)NC=O)c(C#N)c1	1799287058	DDSMZYXUVJSBJS-PJKMLTEKSA-N	414.462	-0.167	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@H](CNC(=O)c2cc(C(=O)O)ncn2)[C@@H]1c1cccnc1	1804972307	CERSXQIKHRQFLK-UGSOOPFHSA-N	423.385	-0.023	30	20	HBED	
Nc1n[nH]c(CCC(=O)N2CCCC[C@@H]2c2cc(NC(=O)C#CC(=O)O)n[nH]2)n1	1822201415	GTVSGPRUFJJZSG-LLVKDONJSA-N	400.399	-0.177	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@]2(COCCN(C(=O)COc3cccnn3)C2)C1	1831225030	PKVRKKKZSRNBHA-HXUWFJFHSA-N	400.435	-0.275	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnc(C)cn3)C2)C1	1831390932	AICWDHHOJGRXTL-UZLBHIALSA-N	402.451	-0.107	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CC(F)(F)C(=O)O)C2)C1	1831393453	MBXJFEOWRVOUIW-GUYCJALGSA-N	418.393	-0.409	30	20	HBED	
O=C1CC[C@@H](C(=O)N2CCO[C@@]3(COCCN(C(=O)C#Cc4ccccc4)C3)C2)N1	1835119058	CZBSWDSFIICANX-PGRDOPGGSA-N	411.458	-0.227	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc(O)[nH]3)C2)C1	1835677928	QXPUTULJTVSZKC-IBGZPJMESA-N	420.470	-0.533	30	20	HBED	
C[C@H](S)C(=O)N1CCC(N2CCC(NC(=O)[C@H](O)N3CCOCC3)CC2)CC1	1835765682	YNKFRQIUKCASNF-LIRRHRJNSA-N	414.572	-0.473	30	20	HBED	
CC(C)n1nccc1C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1838024525	HVAQYPKGVIRJQE-IBGZPJMESA-N	404.423	-0.378	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)/C=C/c1cccc(O)c1)CCO2	1839926194	GQAHQLQJOWPOQV-KTBYTZPXSA-N	414.414	-0.050	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cnccc3Cl)C2)C1	1840042347	OYTGPQQWFJTNEV-GOSISDBHSA-N	407.810	-0.107	30	20	HBED	
CCN1CCC(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)CC1	1840044922	HKJIIDKSEXBQCD-FQEVSTJZSA-N	407.467	-0.737	30	20	HBED	
C#CCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CCCS3(=O)=O)C2)C1	1840169496	HXCMBIKFVMNPSS-VQIMIIECSA-N	412.508	-0.177	30	20	HBED	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	16161796	RQTVYRRBJRYMAD-GOSISDBHSA-N	404.427	-0.579	30	20	HBED	
C[C@@H]1CC(C)(C)[C@@H](CNC(=O)Cn2cnc(C#N)n2)[C@@H]1NC(=O)Cn1cnc(C#N)n1	426726523	KHFPHTJRWLYBGH-FHSNZYRGSA-N	424.469	-0.404	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)N[C@@H]1CCCN(CCO)C1=O	442260261	CHHKAVLXTIQYJC-CQSZACIVSA-N	404.423	-0.379	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)N[C@H]2CCN(CCN3CCOCC3)C2)c1	589422321	QIRCLLIMEJXSFN-KRWDZBQOSA-N	421.523	-0.641	30	20	HBED	
CN(CC(=O)NCCN1CCS(=O)(=O)CC1)S(=O)(=O)c1ccc(C#N)cc1	603635169	BTZAUYIQLDHGHE-UHFFFAOYSA-N	414.509	-0.975	30	20	HBED	
CN(CC(=O)NCCCN1CCC[C@@H](C(N)=O)C1)S(=O)(=O)c1ccc(C#N)cc1	609077679	NTIFXYUFELFUQP-MRXNPFEDSA-N	421.523	-0.118	30	20	HBED	
CC(=O)NCC(=O)N1CCC[C@@H]1C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1	615966105	ZAOCQLHZAQVMGS-MRXNPFEDSA-N	401.471	-0.624	30	20	HBED	
CCOC(=O)CNC(=O)[C@H]1COCCN1C(=O)CNC(=O)c1ccc(C#N)cc1	619874939	JDDDZIREGLHOJY-OAHLLOKOSA-N	402.407	-0.805	30	20	HBED	
COC(=O)C[C@H](NC(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21)C(=O)OC	863966922	UUHZZOVIAVSFRI-LBPRGKRZSA-N	411.436	-0.274	30	20	HBED	
C[C@@H](OC(=O)CNS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC(C(N)=O)CC1	913300311	CUDCYPHKUDDRNR-GFCCVEGCSA-N	422.463	-0.508	30	20	HBED	
C=CCn1cc(C(=O)NCC2(O)CCN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)CC2)nn1	1074654027	DBWFRUQAZFWEFP-VUBIOHBQSA-N	401.467	-0.029	30	20	HBED	
CN(C)S(=O)(=O)c1cccc(C(=O)[C@@H](C#N)C(=O)N2CCS(=O)(=O)CC2)c1	1356016084	AYTIVSQPPALZQT-CQSZACIVSA-N	413.477	-0.484	30	20	HBED	
CN(C)C(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1552731990	OUCAKIOSKLXHRS-HIFRSBDPSA-N	421.527	-0.555	30	20	HBED	
CS(C)(=O)=NS(=O)(=O)N1CCN(C(=O)CNc2ccc(C#N)cn2)CC1	1624065836	NUUWDDULPVMRDW-UHFFFAOYSA-N	400.486	-0.518	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(CCN(C(=O)CN(C)C(=O)C(=O)O)C2)C1)C(F)(F)F	1782753600	LSWPBJCTOAMSEC-OAHLLOKOSA-N	407.345	-0.522	30	20	HBED	
C[C@@H](NNc1ccccc1)C(=O)N1CCO[C@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783557196	XYBVKXOACMKENX-QRWLVFNGSA-N	400.435	-0.091	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)NC[C@@H]3OC[C@@H]4CCN(C(=O)CNC(=N)N)C[C@@H]43)c2c1	1790328211	URAVWRNBPXXGTA-NOLJZWGESA-N	424.465	-0.489	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1CCN(C)CC1)C2	1793342611	ULKWCQMUCFVJKP-GNBUJSLZSA-N	406.527	-0.748	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1cc(C)cn1	1795883983	JCCKUORWZORONF-DFVPARBNSA-N	401.467	-0.360	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CNC(=O)C1)C2	1797816575	LPKOXKJHHUQCMG-GUDSQQOTSA-N	408.455	-0.759	30	20	HBED	
C[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1C(=O)CSC1=S	1802106819	PEJWHQTVZPBNFS-XHSYRHOGSA-N	403.551	-0.245	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@H](CNC(=O)CN(CCO)CCO)[C@@H]1c1cccnc1	1812716313	LWVPWPWWXFWDJF-LESCRADOSA-N	410.540	-0.308	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1831344909	OHEWRSGKZXSLDJ-SFHVURJKSA-N	413.496	-0.429	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCCC3=O)C2)C1	1831425910	WTILNYWRYQDTCW-OXQOHEQNSA-N	409.483	-0.344	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(O)ncn3)CCO2)C1	1831727976	XHJWHNMIAIJWSZ-LIRRHRJNSA-N	406.439	-0.157	30	20	HBED	
Cc1noc(CC(=O)NC2CCN(C3CCN(C(=O)C#CC(=O)O)CC3)CC2)n1	1834851753	UMPAVWVSQZPPCS-UHFFFAOYSA-N	403.439	-0.420	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1835058002	CXZSYJYZZTVAMK-HNNXBMFYSA-N	407.471	-0.907	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCC(=O)N1)CCO2	1835124592	IWQRPPLQUMAVEC-MGPUTAFESA-N	423.466	-0.769	30	20	HBED	
C=C(C(=O)N1CCOC[C@@]2(CN(C(=O)CS(C)(=O)=O)CCO2)C1)C(F)(F)F	1835257585	AALAFNQYMTYAGF-CQSZACIVSA-N	414.402	-0.394	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CCO[C@@]2(COCCN(C(=O)C3CC(O)C3)C2)C1	1837486377	CXRNOFJNUGRCON-IRZJEQJZSA-N	420.506	-0.088	30	20	HBED	
NC[C@H](N)C(=O)N1CCC(OC2CCN(C(=O)C#CC3(O)CCCCC3)CC2)CC1	1838073718	MJLFDVIXNTVAPB-IBGZPJMESA-N	420.554	-0.030	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838733192	SFVKCJIEUUCLKN-FOIQADDNSA-N	400.435	-0.005	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)N1CCN(C)CC1)CCO2	1839104514	FAVADTZRGJATDW-GJYPPUQNSA-N	414.572	-0.603	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc4cnccc4n3)C2)C1	1840042852	QRUWCFSZUUSBOS-OAQYLSRUSA-N	424.413	-0.212	30	20	HBED	
CC[C@H](C#N)NC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	429657898	NCHAUMFOLZJNLX-YPMHNXCESA-N	410.452	-0.211	30	20	HBED	
Cn1cc(I)c(=O)n(CC(=O)N[C@@](C)(C#N)C2CC2)c1=O	478062200	MMEJKXOEVNADHD-ZDUSSCGKSA-N	402.192	-0.040	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCNC(=O)c1cnccn1	481514851	BMUMCZYKXPBUHI-LBPRGKRZSA-N	402.436	-0.439	30	20	HBED	
C[C@@H]1CN(C(=O)C(=O)Nc2ccn(-c3cccc(F)c3C#N)n2)C[C@H](C(N)=O)O1	513257436	VWTISXJASWEJQY-QMTHXVAHSA-N	400.370	-0.077	30	20	HBED	
COCCn1c(N)c(C(=O)CN2CCN(c3cnccc3C#N)CC2)c(O)nc1=O	564699435	REIRXWGWKHTKRJ-UHFFFAOYSA-N	413.438	-0.551	30	20	HBED	
CS(=O)(=O)NC1CC(NC(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)C1	619835465	WHPKQIKEYMJSNC-UHFFFAOYSA-N	417.451	-0.667	30	20	HBED	
CCn1cc(C=c2sc(=C(C#N)C(=O)C(C)C)n(CCS(C)(=O)=O)c2=O)cn1	732563851	FLQCRZUJMICIJC-UHFFFAOYSA-N	422.532	-0.101	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCO[C@@H](c3noc(C4CC4)n3)C2)c1=O	750010259	RJTMHHSNSMFRLD-CQSZACIVSA-N	416.438	-0.165	30	20	HBED	
C#CCNC(=O)[C@H](C)OC(=O)/C=C(/Br)C(=O)O[C@@H](C)C(=O)NCC#C	764573998	GESYAYXYNACIDL-MBTLQNOZSA-N	413.224	-0.373	30	20	HBED	
CN(C)C(=O)CN1CCN(C(=O)CN2CCN(C(=O)OC(C)(C)C)C[C@@H]2C#N)CC1	796493544	QVTVFANGGMMPRX-INIZCTEOSA-N	422.530	-0.336	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC[C@@H](CNC(=O)C(F)(F)F)C2)C1=O	812277200	RFXIFXYMKWWRSE-JTQLQIEISA-N	404.345	-0.120	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(CC(=O)NCCOC)CC2)cc1	842376843	ZUWQHPIJANYLLE-UHFFFAOYSA-N	422.507	-0.882	30	20	HBED	
NC(=O)CN1CCC(NC(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CC1	880195614	UBWDMALLYZPLIL-UHFFFAOYSA-N	407.496	-0.429	30	20	HBED	
C[C@@H](Oc1ccccc1C#N)C(=O)OCC(=O)NC(=O)N[C@H]1CCS(=O)(=O)C1	914594794	JVRXNFHRJSGMST-YPMHNXCESA-N	409.420	-0.118	30	20	HBED	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCO[C@H](C#N)C1	1321606493	NNXIOOULHKWOGP-HIFRSBDPSA-N	415.493	-0.481	30	20	HBED	
CNC(=O)[C@@H]1CN(c2nnc(-c3cccc(C#N)c3)n2Cc2cnnn2C)CCO1	1729682394	QGOQDOBSABBCHA-INIZCTEOSA-N	407.438	-0.055	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CCO[C@@]2(CCN(C(=O)[C@@H]3C[C@H](O)CN3)C2)C1	1781043006	IXHDUXKAIJYJTK-FIKGOQFSSA-N	405.495	-0.762	30	20	HBED	
C[C@@H](Nc1cnccn1)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782010258	JOMTZIIRABDWBF-STXHMFSFSA-N	415.450	-0.121	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](C)n3cnnn3)[C@H]2C1	1791687523	UDXPDPOZSFEYBF-UVPYHEFZSA-N	406.487	-0.213	30	20	HBED	
C=CCOCCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CS(=O)(=O)CC)C2	1793348130	DUGHLCBMNZWSRQ-JLVBRIDZSA-N	402.513	-0.007	30	20	HBED	
Cc1nc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C(C)(C)NCCC#N)no1	1795598246	LSUBMNLNLIJHFS-XOIINTDNSA-N	404.471	-0.208	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNC(=O)c1ccco1	1795845894	SCMMDICXJOEDTD-ZXFNITATSA-N	403.435	-0.363	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1CC1)C2)[C@@H]1SC(=N)NC1=O	1796422016	FNIIJAAUDUJWFG-BCEUIYSSSA-N	404.492	-0.208	30	20	HBED	
N#Cc1cc(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C2=NNC(=O)C2)C3)ccc1F	1799327612	NOZDDHZJXGGENT-HBCWATKFSA-N	413.409	-0.295	30	20	HBED	
CN(CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccc(C#N)c1)C2)C(=O)C(=O)O	1800260996	KEJFIUVUGUHJQI-SCAQPMJSSA-N	414.418	-0.696	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc3c(n1)OCCO3)C2	1800776005	NQARYAMZMDMPDM-DPIQGUFMSA-N	401.375	-0.856	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)Nc1cc([C@@H]2CCCCN2C(=O)Cn2cnnn2)[nH]n1	1814437041	DGONGKYMEPAYOW-AFNCTOJWSA-N	413.442	-0.053	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](CC)NC)C2)C1	1829765008	DULWGFOKBHDROR-KVWGNXHNSA-N	408.499	-0.701	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3cncnc3)C2)C1	1831387990	UVKGTQDGWAPVHY-OXQOHEQNSA-N	402.451	-0.486	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=C(\C)NC(C)=O)C2)C1	1831399256	UBMVGMVOALMVEO-CXQWBTLCSA-N	407.467	-0.479	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)C3=NN(C)C(=O)CC3)C2)C1	1832447037	PFDAZSXICKXCIU-IBGZPJMESA-N	424.523	-0.030	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCNC3=N)C2)C1	1832452003	ORDNDFAVKSJXFH-SFHVURJKSA-N	411.528	-0.798	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)COc1cccnc1)CCO2	1832681253	UVCSELMKLXZLIE-IBGZPJMESA-N	403.391	-0.995	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3n[nH]c(C)c3F)CCO2)C1	1833667483	USZHEBSWNAUDKO-KUHUBIRLSA-N	408.430	-0.034	30	20	HBED	
NC[C@H](N)C(=O)NC1CCN(C2CCN(C(=O)/C=N/N3CCCCC3)CC2)CC1	1835066382	UVCRPDBBBRPUPC-FSTGKYBXSA-N	407.563	-0.684	30	20	HBED	
COC(=O)CCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835673073	VMPGJRQMYBRULY-FQEVSTJZSA-N	424.498	-0.322	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)n[nH]3)C2)C1	1837396541	FSRAELREMJYVGA-LIRRHRJNSA-N	408.455	-0.242	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)OC)C2)C1	1837402679	KCRWWHZOKBVGQS-LIRRHRJNSA-N	413.471	-0.628	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(COCCN(C(=O)c3cc[nH]n3)C2)C1	1837440668	SRKOOMAPASBJGH-CIPMJJFUSA-N	404.471	-0.049	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CCO[C@@]2(COCCN(C(=O)c3ncon3)C2)C1	1837531263	GJRPPWWVDWIGEQ-GXCPCUBXSA-N	423.426	-0.331	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc3ncccc3[nH]1)CCO2	1839493227	CSTHVUXFUOOBDF-FQEVSTJZSA-N	412.402	-0.279	30	20	HBED	
CC(=O)N/C(C)=C/C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1839647420	CVLOCDINYBGXOW-FZXOMJPYSA-N	415.450	-0.004	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840811500	NGUDMAHQICUCTF-NYPGBQQYSA-N	416.478	-0.005	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)CS(C)(=O)=O)C2)C1	1840840626	GJVQDHOYZQPCMY-YJBOKZPZSA-N	400.497	-0.463	30	20	HBED	
C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(S(=O)(=O)N3CCO[C@H](C#N)C3)CC2)C1	409538315	PIVZMWPLOMRXDR-BRWVUGGUSA-N	413.544	-0.422	30	20	HBED	
N#CCNC(=O)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	426003870	UFLUFVYKUIKTHD-UHFFFAOYSA-N	423.495	-0.404	30	20	HBED	
N#Cc1cc(Cl)ccc1-n1ccc(NC(=O)C(=O)N2CC[C@@H](S(N)(=O)=O)C2)n1	440293562	FMPGXZBBWHQQEE-GFCCVEGCSA-N	422.854	0.225	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H](C)CN2C[C@@H](C)C[C@@H](C)C2)CC1	481046557	VTCMQMKMLOOPPP-FGTMMUONSA-N	407.559	-0.085	30	20	HBED	
N#Cc1c(F)cccc1N1CCN(S(=O)(=O)N2CCS(=O)(=O)CC2)CC1	500103502	CLNWSDVMRKGQRL-UHFFFAOYSA-N	402.473	-0.205	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CCO1	519282886	XFCSPQGXZBXZSG-CYBMUJFWSA-N	401.466	-0.379	30	20	HBED	
COc1cc(C#N)ccc1OCC(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1	522858160	WRODGMINDMUNGP-UHFFFAOYSA-N	414.418	-0.235	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)C1	533542787	GSZVTIWGHGVALR-SMDDNHRTSA-N	400.482	-0.625	30	20	HBED	
COCCN(C(=O)CNS(=O)(=O)c1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1	553931788	WOHHKYFEDJCXPZ-CQSZACIVSA-N	415.493	-0.501	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H](c2ccccc2)N(C)C)CC1	568115181	VMTKEMVJHPYDJW-GOSISDBHSA-N	401.511	-0.148	30	20	HBED	
C[C@H](CS(C)(=O)=O)N(C)C(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	588868884	VNTFJXMHTULOFX-CZUORRHYSA-N	420.491	-0.333	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC[C@H](NS(C)(=O)=O)C1	610798712	UJVHINLBBXLCQC-JSGCOSHPSA-N	414.509	-0.235	30	20	HBED	
CS(=O)(=O)NCCn1c(=C(C#N)C#N)sc(=Cc2cc(F)cc(F)c2)c1=O	755688882	HQCFLQNEGVNLSP-UHFFFAOYSA-N	410.427	-0.236	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)N1CCC[C@H](N2CCCS2(=O)=O)C1	787773604	BFDCXDAQEQWYQU-HNNXBMFYSA-N	420.495	-0.492	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)[C@@H]1CCCO1	809305566	FVEZWBWLZRHMOO-SJORKVTESA-N	423.466	-0.044	30	20	HBED	
C[C@@H]1C[C@@H]1Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1	1693591710	JZNXKMXSAQYNGQ-APIJFGDWSA-N	410.500	-0.004	30	20	HBED	
C[C@@H]1C[C@@H]1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1	1693591725	JZNXKMXSAQYNGQ-TUVASFSCSA-N	410.500	-0.004	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1nc3ccccn3n1)C2	1782010335	KXGRWUYWUFWYTB-JLTOFOAXSA-N	411.418	-0.055	30	20	HBED	
CCNC(=S)NCC(=O)N1CC[C@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1782646883	XNZXKDWPHZKBBY-SFHVURJKSA-N	404.496	-0.186	30	20	HBED	
O=C1C[C@H](C(=O)N2CC[C@@]3(CN(C(=O)/C=N/O[C@H]4CCCCO4)CCO3)C2)CN1	1783162268	HIAGNKYYBBKHDR-VZNDUYFPSA-N	408.455	-0.519	30	20	HBED	
C[C@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)C#N)[C@H]1SC(=N)NC1=O	1792631570	OPABRQKYVAYRDQ-IEECTRCBSA-N	407.496	-0.072	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccnn1CCOC	1796585163	HVUWJZKUIQPBSC-XLMAVXFVSA-N	404.467	-0.229	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CNC(=O)O1)C2	1797809769	FKZGWNDQYIUOKH-WRYZTLEMSA-N	410.427	-0.787	30	20	HBED	
O=C(N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C#CC1(O)CCCCC1)[C@@H](O)N1CCOCC1	1798466074	SKMKYAVWEXCDBH-BMQTXXJKSA-N	419.522	-0.026	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CN1CC(=O)NC1=O)C2	1800106023	YFPRPSLGHDKISS-BTTYYORXSA-N	406.439	-0.314	30	20	HBED	
CN(C)C(=O)NCC(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1802682556	NOXZWQNEMSBPLQ-RDTXWAMCSA-N	401.423	-0.553	30	20	HBED	
N#Cc1ccc(CCC(=O)N2CCOC[C@@]3(C2)CN(C(=O)C(O)O)CCO3)cc1	1830385632	OJLOOKJHNDJGBM-HXUWFJFHSA-N	403.435	-0.742	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3nccn3)C2)C1	1831412032	AOZBHVFXWXGJOM-IBGZPJMESA-N	407.471	-0.283	30	20	HBED	
C#CCCC(=O)N1CCC(N2CCC(NC(=O)CNCP(=O)(O)O)CC2)CC1	1834665209	ZBZSSIJMLBYIMO-UHFFFAOYSA-N	414.443	-0.304	30	20	HBED	
Cc1nc(C(=O)N2CCOC[C@]3(CN(C(=O)CCC#N)CCO3)C2)c(=O)[nH]c1C	1835354213	PYSIXHZNOBCZFE-IBGZPJMESA-N	403.439	-0.239	30	20	HBED	
Cc1nc(N)sc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1835808104	UGNKRJUJKPRTCY-QGZVFWFLSA-N	408.436	-0.808	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1nccnc1C(N)=O)CCO2	1838330833	JWDPDXGKTRNZJK-HXUWFJFHSA-N	415.450	-0.551	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CN1C(=O)C=CC1=O)CCO2	1840264317	UBRSFSNMPCVMQE-FQEVSTJZSA-N	403.435	-0.829	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)/C=C/c1ccc(O)c(O)c1O)CCO2	1840881442	UHLCKXQPWSVQLY-PEAOBZDDSA-N	402.403	-0.094	30	20	HBED	
COc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3cnc(C#N)n3)CC2)cc1OC	14144208	APADVHGIODGPPA-UHFFFAOYSA-N	420.451	-0.300	30	20	HBED	
CCN(CCC#N)C(=O)CN1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1	52579412	QUUDCNQQXZVIMQ-IYBDPMFKSA-N	401.533	-0.280	30	20	HBED	
CO[C@@H](C)c1noc(CN2CCCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)n1	426891754	ZWUPGZHDAVLGBX-LBPRGKRZSA-N	403.443	-0.242	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@H](C(=O)OC)c2ccc(OC)c(O)c2)C1=O	474595738	ZJXYOKNALCDWCI-AWEZNQCLSA-N	405.363	-0.292	30	20	HBED	
COCCCS(=O)(=O)NCC(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	486012294	ZBELUVKVNZLWCX-INIZCTEOSA-N	408.480	-0.269	30	20	HBED	
CCC(CC)NC(=O)[C@@H]1CN(C(=O)C(=O)NCC(=O)NCC#N)c2ccccc2O1	508943998	WUMJBCVCFLTRGU-INIZCTEOSA-N	415.450	-0.159	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2cccc(CS(N)(=O)=O)c2)cc1	589375598	LEEPCZKNFROXTG-UHFFFAOYSA-N	422.488	-0.059	30	20	HBED	
N#CC(C(=O)N1CCCC1)=c1sc(=Cc2ccc(F)cc2)c(=O)n1CC(N)=O	608911909	VVLODABZIUFIRE-UHFFFAOYSA-N	400.435	-0.340	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)NCCCN2CCC[C@H](C(N)=O)C2)cc1	726863206	BZQQYLJCUWCYSQ-INIZCTEOSA-N	406.508	-0.085	30	20	HBED	
CC(C)n1cc(C=c2sc(=C(C#N)C#N)n(CCNS(C)(=O)=O)c2=O)cn1	732796498	GGSKPCATYCNFDZ-UHFFFAOYSA-N	406.493	-0.737	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CCN(c3cnn(C)c3)C2=O)c1	735477880	WHGWAAOGTNVCCT-INIZCTEOSA-N	401.448	-0.133	30	20	HBED	
CCOC(=O)Cn1cccc(NC(=O)C(=O)NCCNc2ccc(C#N)cn2)c1=O	754482333	KMOHDIMSJIXINH-UHFFFAOYSA-N	412.406	-0.155	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@H](NC(=O)NCC2(O)CCS(=O)(=O)CC2)C1	758776691	ZCWAXUBJQZLDPL-QWHCGFSZSA-N	416.500	-0.016	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)N[C@@H](Cc2ccccc2)C(C)=O)CC1	761038870	ZQBGRCWLXOTNGQ-SFHVURJKSA-N	406.508	-0.612	30	20	HBED	
CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NS(=O)(=O)CC(N)=O	766925914	UNQXGHCFZHWGKM-NSHDSACASA-N	416.481	-0.785	30	20	HBED	
C#CCN1CCN(C(=O)CN2C(=O)N[C@]3(CCN(C(=O)OC(C)(C)C)C3)C2=O)CC1	771155686	SWGPCXDFHBODOA-FQEVSTJZSA-N	419.482	-0.305	30	20	HBED	
Cn1c(=O)c2ccc(C(=O)OCc3cc(O)n4ncc(C#N)c4n3)nc2n(C)c1=O	782676834	MCCMTAZBVZUEJX-UHFFFAOYSA-N	407.346	-0.391	30	20	HBED	
CN1CCN(c2cc(CNC(=O)C(=O)NCCNc3ncccc3C#N)ccn2)CC1	787195661	FGPAEIBPRKBXCR-UHFFFAOYSA-N	422.493	-0.055	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NC2CCN(S(=O)(=O)C(F)(F)F)CC2)CCO1	800076586	XHUXEGVKYNPDQA-SNVBAGLBSA-N	406.408	-0.641	30	20	HBED	
C#CCNc1nc(N[C@H](CO)c2cnn(C)c2)nc(N[C@@H](CO)c2cnn(C)c2)n1	804576696	BPVAJSBNCMLHJX-GASCZTMLSA-N	412.458	-0.325	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)N=c1ccnc2n(C)[nH]cc1-2	806936499	BLHSGTODVVNFSW-GFCCVEGCSA-N	405.422	-0.321	30	20	HBED	
COCCNC(=O)[C@@H](C#N)C(=O)CN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O	916889772	BRXWPUDZFSKYOP-LIRRHRJNSA-N	402.407	-0.066	30	20	HBED	
CCS(=O)(=O)N1CCC[C@H](C(=O)[C@@H](C#N)C(=O)N2CCS(=O)(=O)CC2)C1	1343443179	PDYCELIEMSTPGI-QWHCGFSZSA-N	405.498	-0.986	30	20	HBED	
CC(=O)N1CCN(CCn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)CC1	1541005161	LJTKKDASQJIUAH-HOTGVXAUSA-N	416.486	-0.878	30	20	HBED	
Cn1c(=O)[nH]c(N2CCN(C(=O)c3cccc(S(C)(=O)=O)c3)CC2)c(C#N)c1=O	1650765109	QBWPFBIQXIOXNT-UHFFFAOYSA-N	417.447	-0.689	30	20	HBED	
CC(=O)N1CCN(CC(=O)N2CC[C@]3(C2)CN(C(=O)C(C)(C)C#N)CCO3)CC1	1778352874	YSPNTRPYKWHMCG-FQEVSTJZSA-N	405.499	-0.470	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](O)N3CCOCC3)C2)C1	1779092325	NHVBHTRXSYWEHT-TWOQFEAHSA-N	411.499	-0.960	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](C)ON=C(C)C)C2)C1	1781396010	GZIRWZJUUBXEMM-ALKREAHSSA-N	412.487	-0.232	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)NC(=O)CC)C2	1792484806	UGSDDAANPOARNA-DJVQXVKTSA-N	406.483	-0.651	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1792490049	JAHBTQKCXSVRKT-OXYKXDMBSA-N	417.510	-0.094	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CC[C@H](O)CC1	1801126483	FTCFXUWIRYCWTA-CWPMLUHESA-N	405.495	-0.015	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)CCc4nc(N)n[nH]4)CCO3)C2)CCC1	1837278802	KCYNWGVYPYJBQD-IBGZPJMESA-N	417.470	-0.530	30	20	HBED	
C[C@H](S)C(=O)N1CCC(OC2CCN(C(=O)CC[C@@H](N)C(N)=O)CC2)CC1	1837883134	FFXUUNAAOZFRBI-SWLSCSKDSA-N	400.545	-0.104	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@@]3(CN(C(=O)COCCO)CCO3)C2)c1	1839194588	PBBYFWBYFZIIRJ-HXUWFJFHSA-N	403.435	-0.363	30	20	HBED	
C=C(C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CNC(=O)C1)CCO2)C(F)(F)F	1839871495	JRIUIEBPEPTVDP-WBMJQRKESA-N	405.373	-0.303	30	20	HBED	
CC(=O)NCCC(=O)N1CCO[C@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1839884885	OISXBQAYBNGIDP-YUSOBQLHSA-N	420.466	-0.319	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cnnc4ccccc34)C2)C1	1840042595	COVCKDQHTTUCRW-NRFANRHFSA-N	424.413	-0.212	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc4n(n3)CCNC4=O)C2)C1	1840159313	YMJRZGPXOXWDFQ-KZULUSFZSA-N	423.495	-0.985	30	20	HBED	
CCOC(CC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)OCC	1840282222	ICMNFOUERGFJRA-LJQANCHMSA-N	412.439	-0.680	30	20	HBED	
N#Cc1ccc(CCC(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)CN(CCO)CCO)cc1	1847212501	FLUWPQQBOMWIST-PMACEKPBSA-N	414.506	-0.021	30	20	HBED	
CC(C)NC(=O)CN(C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	138585213	JKMVJDYBNOMBLU-UHFFFAOYSA-N	421.523	-0.152	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NC[C@H](O)CS(=O)(=O)c1cccs1	409508831	UGPRJGRMRWMVHU-LBPRGKRZSA-N	411.527	-0.421	30	20	HBED	
C[C@H](CC#N)NC(=O)[C@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	429647540	QQZAVDJNNKKGIF-YPMHNXCESA-N	410.452	-0.211	30	20	HBED	
CC(C)(C)n1cc(C#N)c(NC(=O)C(=O)N2CCN(C(=O)C(=O)NC3CC3)CC2)n1	539129759	FCAGSZISDQUPID-UHFFFAOYSA-N	415.454	-0.602	30	20	HBED	
C=CCN(CCOC)C(=O)C(=O)NCCC(=O)N1CCN(c2ccccn2)CC1	557285055	PBFHSVVSGVIZDW-UHFFFAOYSA-N	403.483	-0.103	30	20	HBED	
Cc1cc(C#N)nc(N2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)n1	561113390	XHIPHRVPPRZMKG-UHFFFAOYSA-N	422.492	-0.185	30	20	HBED	
C[C@H](CN1CCN(c2ccccn2)CC1)NC(=O)C(=O)NC1CCN(CC#N)CC1	588122874	ICYUYORMVMFQDE-QGZVFWFLSA-N	413.526	-0.188	30	20	HBED	
Cc1cc(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cn1	611190470	PCFVGFRHDLRZOW-UHFFFAOYSA-N	401.448	-0.044	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1	728534414	LCPDWHDLELPIKN-UHFFFAOYSA-N	415.450	-0.061	30	20	HBED	
Cn1cc(S(=O)(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)c(=O)n(C)c1=O	758642957	SKYMBBDOZFSUJL-MNOVXSKESA-N	413.456	-0.879	30	20	HBED	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N[C@H](COC)C(N)=O)nnc12	760078487	RNELHXNJHPIZMX-GFCCVEGCSA-N	416.463	-0.061	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)NCCNS(=O)(=O)c2cccnc2)cc1	773067129	BJPHKQXCGRXYAJ-UHFFFAOYSA-N	422.488	-0.299	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)N(C)[C@@H]2CCNC2=O)c1	785289483	HTGHOZYYAJVMHW-PKJRHQKLSA-N	421.479	-0.215	30	20	HBED	
CS(=O)(=O)NCC[C@@H]1CCCCN1C(=O)C(=O)NCCNc1ncccc1C#N	787757925	HDLNIBDQVTZVEQ-HNNXBMFYSA-N	422.511	-0.198	30	20	HBED	
CS(=O)(=O)N1CC[C@@H](Cn2c(-c3cnccn3)nnc2N2CCO[C@H](C#N)C2)C1	1316352603	WXKJYZDPLBPBPY-ZIAGYGMSSA-N	418.483	-0.255	30	20	HBED	
N#Cc1ccc(Br)cc1S(=O)(=O)N1CCN(S(N)(=O)=O)CC1	1665772794	XNNHTQGLEBZTOL-UHFFFAOYSA-N	409.287	-0.169	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1)n1cnnn1	1779141130	PNPTZUCKZATQAC-LPMWRXPISA-N	401.427	-0.224	30	20	HBED	
O=C(/C=N/N1CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)C3=NNC(=O)C3)C[C@@H]21	1788600878	GNJIYYRNPJWFDH-GLTHTGBTSA-N	404.471	-0.686	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CC(=O)N(C2CCCC2)C1	1793779601	LYYXBJCHYOICAL-CJXDPKRBSA-N	417.462	-0.545	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)CNC(=N)N)C4)c2c1	1799883463	LJBRUPMFTLMLKB-DRXBFXEBSA-N	410.438	-0.879	30	20	HBED	
N#Cc1cccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CN2C(=O)C=CC2=O)c1	1801119954	QTMCPWWBPRQJHQ-CWPLJXCYSA-N	408.414	-0.314	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)N(C)CC)C2)C1	1829771044	BYQZZNDCBQFRBP-DCTNLQOOSA-N	422.526	-0.359	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cccc(=O)n3O)C2)C1	1831387658	RPGXHLOVSSJYRA-MGPUTAFESA-N	419.434	-0.806	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3n[nH]c(C)c3F)C2)C1	1831392050	ZHIBCZPTAXAIQL-AUUYWEPGSA-N	408.430	-0.034	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnoc3COC)C2)C1	1831392834	PEWOVGMULRVTBA-MGPUTAFESA-N	421.450	-0.071	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cnccn1)CCO2	1833971136	KUQCFYLHOJCSRD-XQQSMPNESA-N	415.450	-0.595	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCC(=O)OC)CCO2)C1	1834853452	AGZFNHQCYKSJBL-FOIQADDNSA-N	412.483	-0.031	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](N)c1ccccn1)CCO2	1835695155	JUULTYHVCXGFCF-BLIXFSHQSA-N	416.478	-0.424	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@]2(CN(C(=O)C[C@](C)(O)CC(=O)O)CCO2)C1	1840177340	XJWGXXSHDZXBDJ-OALUTQOASA-N	411.455	-0.392	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC2(CCCN2C(=O)C[C@H]2NC(=O)NC2=O)C1	1841962650	ZKEOIEYTOFCMRS-CQSZACIVSA-N	411.418	-0.261	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)COc3ccc(F)cc3)CC2)CCO1	409567692	ROHSUSIMBMGTBN-INIZCTEOSA-N	412.443	-0.182	30	20	HBED	
COc1ccccc1CCNC(=O)CNC(=O)C(=O)Nc1cc(C)n(CCC#N)n1	437096124	MSGNSVSURWFHEE-UHFFFAOYSA-N	412.450	0.527	30	20	HBED	
COc1ccc(C=c2sc(=C(C#N)C(=O)NCC(C)C)n(CC(N)=O)c2=O)s1	531909356	DDEUTLKEODVEOR-UHFFFAOYSA-N	420.516	-0.260	30	20	HBED	
Cc1ccc(F)cc1C=c1sc(=C(C#N)C(=O)NC2CC2)n(CC(N)=O)c1=O	539769898	RCDMIPFRAUZHAW-UHFFFAOYSA-N	400.435	-0.376	30	20	HBED	
COC[C@@H](C(N)=O)N(C)CC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	550198806	LOIPPJMAFISWCL-AWEZNQCLSA-N	416.438	-0.113	30	20	HBED	
CC[C@@H](NC(=O)C(=O)Nc1ccccc1-n1cnc(C#N)n1)C(=O)N1CCOCC1	562127741	COCVVAKQBRAPEQ-CYBMUJFWSA-N	411.422	-0.169	30	20	HBED	
N#CCNC(=O)CNC(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2	565766573	NZGWYXWKSZHSJR-UHFFFAOYSA-N	410.452	-0.338	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCCN2CCCCCC2=O)CC1	670634282	BHGIJNMROBXXQG-UHFFFAOYSA-N	407.515	-0.658	30	20	HBED	
CCn1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(Cc3ccon3)c2=O)cn1	765145500	JGMUXGOJAUBBAK-UHFFFAOYSA-N	410.459	-0.056	30	20	HBED	
C=CCc1cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc(OC)c1O	771891340	MQKHBMMLCUOKPD-UHFFFAOYSA-N	408.436	-0.161	30	20	HBED	
N#CCn1cc(NC(=O)C(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)cn1	781977847	KKSUAJWPUXQVJQ-QGZVFWFLSA-N	424.417	-0.002	30	20	HBED	
C#CCN=c1nc(N2CCC[C@H](C(=O)NC)C2)[nH]c(N2CCC[C@@H](C(=O)NC)C2)n1	804444962	BXYJSQJBOJSFEE-GASCZTMLSA-N	414.514	-0.737	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN(CC(=O)N2CCCCCC2)CC1)[C@@H]1CCCO1	809310875	SIVBDQXRGOOHBE-ROUUACIJSA-N	404.511	-0.170	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2cccc(F)c2)c(=O)n1CCOC	916198606	QYBFRFHHFHIGQM-UHFFFAOYSA-N	405.451	-0.039	30	20	HBED	
C[C@@H](CC(=O)N1CCC2(CC1)NC(=O)NC2=O)/N=C1/NS(=O)(=O)c2ccccc21	1116148432	FUASPNKCCMDGQA-NSHDSACASA-N	419.463	-0.296	30	20	HBED	
Cc1nc(O)c(C#N)c(C)c1CCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	1325269218	KWMRHQGUAZQVPD-IAGOWNOFSA-N	422.507	-0.178	30	20	HBED	
CN(C)S(=O)(=O)C[C@@H](NC(=O)CCN/C(O)=C1\N=CC=CC1=O)C(F)(F)F	1345770334	VQWFQEQOHDJPBO-LRZCVGBLSA-N	412.390	-0.159	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)c3cnncc3C(=O)O)C2)C1	1779520727	CUHBYXOPTMCKBI-YJYMSZOUSA-N	402.407	-0.343	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@]2(CCN(C(=O)c3cc(=O)nc4cccnn34)C2)C1	1780058295	VIGXSHJRVPUMLG-OAQYLSRUSA-N	407.430	-0.054	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1780331463	VSELEKUYVFKXDM-FZKQIMNGSA-N	423.495	-0.342	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C[C@@H]21	1784478778	JEUHPKGHOHZBTL-OTRWWLKZSA-N	419.438	-0.191	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CN4CC(=O)NC4=O)[C@H]3C2)c1	1785028464	BRBHOICEJBEDHV-YDHLFZDLSA-N	414.422	-0.969	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(CCN(C(=O)CCNC(=O)c3ccccc3)C2)C1	1785333695	YWGUQQCGVBJHCZ-NRFANRHFSA-N	413.430	-0.276	30	20	HBED	
CN[C@H](CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)ON=C(C)C)C[C@@H]21)C(=O)O	1786897167	BTCWIUHRVKNWEO-CWVYHPPDSA-N	412.487	-0.170	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CCc1nc(N)n[nH]1)C2	1792566262	YZZFVCUQLJUNMH-ZSMLUZMVSA-N	401.471	-0.184	30	20	HBED	
CC(=O)Nc1cccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)n1	1794281084	TWQMBZARAKEFSS-IVWMJMPLSA-N	400.391	-0.669	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc(C#N)cc1	1798922312	LSQMAEPVTGLKFL-DFGXFYAUSA-N	416.434	-0.174	30	20	HBED	
C[C@@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](O)NC(=O)OC(C)(C)C)C2	1800988025	KSZKILZMWDTQQF-YGEZULPYSA-N	403.501	-0.263	30	20	HBED	
CC(C)(C)OC(=O)NCC[C@H](O)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C#CC(=O)O	1801990849	USWHAPJSAYZYMM-XGUBFFRZSA-N	423.466	-0.012	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2CCN(C(=O)CN(CCO)CCO)[C@H]2c2cccnc2)CC1	1806858536	MFJBBWKVCHQADI-HKUYNNGSSA-N	415.494	-0.322	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)CCS(C)(=O)=O)C3)C2)C1	1829675221	RTDUFOKGQFFIDX-SFHVURJKSA-N	400.497	-0.156	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831225517	VHEBJJJJHOYNOL-VQTJNVASSA-N	408.451	-0.528	30	20	HBED	
C[C@@H](CS(C)(=O)=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1831448857	IFHMNFZVFXGCGL-KSSFIOAISA-N	415.512	-0.327	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@@H]1C1CCN(C(=O)CNCP(=O)(O)O)CC1	1831668811	BQZOVTFDYIPUCN-CQSZACIVSA-N	415.383	-0.581	30	20	HBED	
CN(CC(=O)N1CCC([C@@H]2CCCCN2C(=O)C#CC(=O)O)CC1)C(=O)C(=O)O	1831672496	XREJXVPEVFLCIN-AWEZNQCLSA-N	407.423	-0.763	30	20	HBED	
COc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cn1	1831955399	LNXDJKWNLLGWMZ-IBGZPJMESA-N	403.391	-0.752	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3noc(C)n3)CCO2)C1	1832920796	KNUOSZRAGKJUQH-AUUYWEPGSA-N	408.455	-0.032	30	20	HBED	
CC(=O)N(C)CCC(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1833671321	URCMNELPUOFTDN-UHFFFAOYSA-N	406.483	-0.486	30	20	HBED	
N#CCCC(=O)N1CCC(N2CCC(NC(=O)C[C@@H]3NC(=O)NC3=O)CC2)CC1	1833761887	UEZIFPULPXIYJS-HNNXBMFYSA-N	404.471	-0.540	30	20	HBED	
CC[C@@H](NC)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837441788	GLVIMIZDKCWHGI-ALQCXSEESA-N	409.531	-0.088	30	20	HBED	
CC[C@@H](NC(N)=O)C(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1	1838069400	NTQAKIRCAYVTKW-OAHLLOKOSA-N	408.455	-0.480	30	20	HBED	
CC[C@@H](NC(C)=O)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838732841	BNZYMHJBOQSHOW-UZLBHIALSA-N	417.466	-0.129	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1839163980	LJEJOTZRXVDPRO-VPCWJJEPSA-N	409.487	-0.951	30	20	HBED	
N#CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1nc3ccc(F)cn3n1)CCO2	1839623920	JWLBQNVIZCLKBM-GOSISDBHSA-N	402.386	-0.148	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCCO1)CCO2	1840011817	QUVKQHZCNDGXMC-MARJLNQVSA-N	407.467	-0.520	30	20	HBED	
Cc1cc(CCC(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)ccn1	1840040965	IMMQVKFULSFGFH-NRFANRHFSA-N	415.446	-0.133	30	20	HBED	
CCOC(CC(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)OCC	1840043929	CHOPVNLPJHWBGX-LJQANCHMSA-N	412.439	-0.680	30	20	HBED	
COC(=O)CCCCCC(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044077	JXVNDIAOGDJMLF-HXUWFJFHSA-N	424.450	-0.346	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC2(CCCN2C(=O)CN2CCN(C(C)=O)CC2)C1	1843973881	KJUDEXBLEMOYTL-QGZVFWFLSA-N	406.527	-0.073	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CCCC12CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1844158275	JWUSWBBCPZNHBP-LILRULDKSA-N	412.443	-0.217	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCCN(S(C)(=O)=O)CC3)CC2)o1	31583425	VPWAIMXFMISESI-UHFFFAOYSA-N	410.500	-0.529	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CC[C@@H](S(=O)(=O)NC(C)C)C3)CC2)o1	441108024	VFFBYOFQWSMRHU-OAHLLOKOSA-N	424.527	-0.095	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)Cn3ccc4c(=O)n(C)c(=O)n(C)c43)CC2)c1C#N	471698168	TYXHAULUOOORHA-UHFFFAOYSA-N	424.465	-0.699	30	20	HBED	
C=CCn1c(C(=O)NC(C)C)nnc1N1CCN([C@H](C)C(=O)N2CCOCC2)CC1	508994447	HNJSZZWHYIWAIW-MRXNPFEDSA-N	419.530	-0.028	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCC2(C(=O)N(C)C)CCCC2)CC1	554435131	JHQJQKVPNXENLU-UHFFFAOYSA-N	407.515	-0.802	30	20	HBED	
Cc1nc2n(n1)C[C@@H](NC(=O)C(=O)N[C@@H]1CCN(Cc3ccc(C#N)cc3)C1=O)CC2	574864515	MYQSOHJROOUMMH-DLBZAZTESA-N	421.461	-0.194	30	20	HBED	
C#CCNC(=O)CN1CCN(Cc2nnc3n(CC)c(=O)c4ccccc4n23)CC1	728572586	KTNCZXUVACHQAZ-UHFFFAOYSA-N	407.478	-0.069	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)NCCS(=O)(=O)NCC1CCC1	731649823	RUKVXVSLRQVUJZ-UHFFFAOYSA-N	414.509	-0.439	30	20	HBED	
CN1CC[C@@H](NC(=O)C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)C1=O	739124661	AEZOZLLBKJAZSL-YRHWPSCSSA-N	421.479	-0.215	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COC(=O)C2(O)CCC2)CC1	740228726	VZDGETUGLBWCKB-UHFFFAOYSA-N	407.448	-0.151	30	20	HBED	
CN1C[C@@H](NC(=O)C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)CC1=O	749688938	UZYRFOHKDQSVGN-HJIPDZNASA-N	421.479	-0.215	30	20	HBED	
CCc1c(C(=O)NS(=O)(=O)CC2(C#N)CC2)cnc2c1c(=O)n(C)c(=O)n2C	793194328	IUTIGAVTWVSHRW-UHFFFAOYSA-N	405.436	-0.442	30	20	HBED	
Cn1cc([C@H]2C[S@](=O)CCN2C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)cn1	1447662806	WTZJSTKKQWLSQO-CHAGWJKLSA-N	421.504	-0.098	30	20	HBED	
N=C1NCCN1CC(=O)N1CCO[C@@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1	1779136840	CVGSQWSPFWJAMU-VZBSEDMKSA-N	402.455	-0.632	30	20	HBED	
CC(C)(C)OC(=O)N[C@H](O)C(=O)N1CC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1781854160	JVXGQZSCAGYZPE-BFUOFWGJSA-N	408.455	-0.037	30	20	HBED	
C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C)CCO2	1783049422	XKVKRIKBHCGCKV-AVYPCKFXSA-N	407.467	-0.180	30	20	HBED	
N#CCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3cccc([N+](=O)[O-])c3=O)C[C@@H]21	1786369474	UQPFUKKOFJGAMU-YDHLFZDLSA-N	403.395	-0.350	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCNC(=O)c3ccc[nH]3)C[C@@H]21	1791072417	JSNSVQLYKZHBPM-DZKIICNBSA-N	416.434	-0.798	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCC(=O)NC1)C2	1797780973	LGEWBNDFJRTAPT-LJCCNALRSA-N	417.506	-0.199	30	20	HBED	
C=C(C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](COC)NC(C)=O)C(F)(F)F	1797969793	CWJDNGWQRDFFIV-CRWXNKLISA-N	407.389	-0.154	30	20	HBED	
C#CCCC(=O)NC[C@H]1CCN(C(=O)c2cc(=O)n3[nH]nnc3n2)[C@H]1c1cccnc1	1814103527	POPLWQRBQVRZJX-KDOFPFPSSA-N	420.433	-0.059	30	20	HBED	
CC[C@H](O)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1830521266	NDPFJRUEFOBDAF-OYEXAURXSA-N	413.471	-0.257	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CC[S@@](=O)CC)C2)C1	1831396940	TUJVYMGMGCWEQN-ODDXKZSGSA-N	414.524	-0.360	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC2CCN(C3CCN(C(=O)CNC(=N)N)CC3)CC2)c1	1836169741	UKPJRTZOWCLCBI-UHFFFAOYSA-N	400.487	-0.445	30	20	HBED	
CC(=O)O[C@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)C(C)C	1837223859	DOSMCCSSNIRSRM-HKUYNNGSSA-N	410.423	-0.882	30	20	HBED	
CC(=O)NC(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838733307	YFPGNZLXSQEFOB-HXUWFJFHSA-N	417.466	-0.129	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1838734551	AJHHJUIIFLJNGC-KRWDZBQOSA-N	410.452	-0.999	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCNC(C)=O)CCO2)C1	1839884910	PIBXEXWFVKUPRV-OXQOHEQNSA-N	411.499	-0.458	30	20	HBED	
Cc1cc(C)nc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840042061	YJJQJCHUURRKED-FQEVSTJZSA-N	401.419	-0.144	30	20	HBED	
COCc1c[nH]c(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840043019	COJKQIGVMUUOCD-IBGZPJMESA-N	405.407	-0.681	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cccc4nccn34)C2)C1	1840044701	SEKCAMNTEVKWGW-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
C[C@@H]1CN(S(=O)(=O)N2CCN(CC(=O)N[C@](C)(C#N)C3CC3)CC2)C[C@@H](C)O1	26191219	PMEDQFFKAJAHRK-IIDMSEBBSA-N	413.544	-0.234	30	20	HBED	
COC(=O)CC[C@H](NC(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1)C(=O)OC	470663887	RWVZTUNZEWLOLN-RISCZKNCSA-N	411.436	-0.164	30	20	HBED	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1	480304113	BBOUAGPZDRZOBN-FZMZJTMJSA-N	408.436	-0.885	30	20	HBED	
COC(=O)CCCn1c(=C(C#N)C(=O)NC(C)C)sc(=Cc2ccnn2C)c1=O	502051436	MFBSNTGYEIJLOI-UHFFFAOYSA-N	417.491	-0.376	30	20	HBED	
COC[C@H](CNS(=O)(=O)N(C)[C@H](C)CC#N)NS(=O)(=O)N(C)[C@H](C)CC#N	509256192	RWCAXFOZVLAVDB-MCIONIFRSA-N	424.549	-0.862	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)N(C)[C@@H](C)CC#N)CC2)C[C@@H](C)O1	509411672	VWRZSRAVUQZHCS-SOUVJXGZSA-N	423.561	-0.563	30	20	HBED	
Cc1cc(C=c2sc(=C(C#N)C(=O)[C@@H]3CCOC3)n(CC(N)=O)c2=O)ccc1F	548289659	RNROSZDBYXJGFW-CYBMUJFWSA-N	415.446	-0.049	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)NCCS(=O)(=O)N2CCSCC2)CC1	553669137	KNUDLEPQWRGRSG-UHFFFAOYSA-N	404.558	-0.752	30	20	HBED	
Cn1nccc1C=c1sc(=C(C#N)C(=O)C(C)(C)C)n(CCS(C)(=O)=O)c1=O	729672816	JTVOTTXVOHJTJC-UHFFFAOYSA-N	422.532	-0.194	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)COC2CN(C(=O)OC(C)(C)C)C2)CC1	748540393	XBUDCVUIMBPSRA-UHFFFAOYSA-N	408.499	-0.094	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)C1=CN2CCS(=O)(=O)N=C2C=C1	757148915	CGXBCHMSASQZOJ-ZDUSSCGKSA-N	413.463	-0.117	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCCC[C@@H]2C(N)=O)c1	795328171	OAGZSFQXGVLYIN-CQSZACIVSA-N	408.436	-0.754	30	20	HBED	
C/N=C(/NCCN1CCOCC1)NCc1cccnc1N1CCC(C(N)=O)CC1	849068858	SIJLLSOXYBWXAP-UHFFFAOYSA-N	403.531	-0.220	30	20	HBED	
N#C[C@H](C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)C(=O)N1CCCC1	916871880	VRAVHFIUJYXJCX-OAHLLOKOSA-N	404.448	-0.248	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@@]2(CN(C(=O)CNCP(=O)(O)O)CCO2)C1	1781391367	TUTISGRNVHSDKJ-CZUORRHYSA-N	420.403	-0.658	30	20	HBED	
Cc1nnc(CC(=O)N2CC[C@H]3OCCC[C@@]3(CNC(=O)C#CC(=O)O)C2)s1	1782010189	BAZXTNQAZDJVHG-FZKQIMNGSA-N	406.464	-0.009	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1ccc(-n3cnnc3)cc1)CCO2	1783561136	GEGJJEXXJVZSKO-HXUWFJFHSA-N	409.402	-0.201	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@H](COC)NC(C)=O)[C@H]2C1	1788773185	NVMSTVIRABVLHN-HILJTLORSA-N	411.499	-0.292	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C1(C#N)CC1	1795411160	XQFXWNOHZCLVMX-FZKCQIBNSA-N	407.423	-0.625	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCc1cncnc1	1795803685	KZDYOLOTNLRNCC-OSQPQIOTSA-N	413.478	-0.143	30	20	HBED	
N#Cc1cccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C[C@@H]2NC(=O)NC2=O)C3)c1	1798858770	SIZFQTHMRXMINI-IVSAIRAKSA-N	411.418	-0.640	30	20	HBED	
COc1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)Cn2nccn2)c(C#N)c1	1799411224	BPNKGZDFAISPES-UPHUGPLXSA-N	424.461	-0.009	30	20	HBED	
CN1CCN(CC(=O)N2CCCC[C@H]2c2cc(NC(=O)C#CC(=O)O)n[nH]2)CC1	1822200791	AYGZDQPJDPTDCP-HNNXBMFYSA-N	402.455	-0.263	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@]2(C1)CN(C(=O)CN1CCSCC1)CCO2	1829705090	BRIXWADOOLBCQL-FQEVSTJZSA-N	407.536	-0.095	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)CS(C)(=O)=O)CCO2	1831465850	OEHFNKXTFDVRSP-XEZPLFJOSA-N	408.542	-0.558	30	20	HBED	
C#CCCCC(=O)N1CCC(N2CCC(NC(=O)CC[C@H](N)C(N)=O)CC2)CC1	1834736347	MQYSMMJUMMLOLO-SFHVURJKSA-N	405.543	-0.046	30	20	HBED	
CN(C)C(=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3ccc(C#N)cc3)C2)C1	1835425325	JTIVZFYGHFFDTG-OAQYLSRUSA-N	414.462	-0.355	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CSC(=N)N)CCO2)C1	1835514015	VJBLTMAVGWTYDL-GUYCJALGSA-N	415.516	-0.130	30	20	HBED	
CN1CCC[C@H]1C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835675420	QRDWYFZZXIQURU-UWJYYQICSA-N	421.542	-0.181	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(OC)OC)C2)C1	1837393133	LDSGANYAYHOZGE-AUUYWEPGSA-N	400.472	-0.365	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3)C2)C1	1837397736	SQBSRSREBOELAC-AUSJPIAWSA-N	409.483	-0.706	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CNC(=O)C3)C2)C1	1839228030	QNMHGIGPUYPDJP-ZRGWGRIASA-N	410.471	-0.620	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)C(F)(F)c3ccco3)C2)C1	1840044688	RSRGIKNAKQOBAO-KRWDZBQOSA-N	412.345	-0.084	30	20	HBED	
C[C@@H](Cc1ccncc1)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044695	SAYFJBUEFFUWDK-KKSFZXQISA-N	415.446	-0.195	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)C3CC(=O)C3)CCO2)C1	1840831942	RUQZCEAFQDIOIA-FQEVSTJZSA-N	406.483	-0.296	30	20	HBED	
C=C(C)[C@H]1OCC[C@@H]1CNC(=O)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1	430539920	MHGHKQZYXSUDAS-SJLPKXTDSA-N	408.499	-0.913	30	20	HBED	
N#Cc1c(Cl)cccc1S(=O)(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	444024872	SBBXNNQSNAMTMB-KBPBESRZSA-N	419.912	-0.012	30	20	HBED	
CNC(=O)COc1ccc(NC(=O)C(=O)N(CCC#N)CCN2CCOCC2)cc1	446533657	YOLQEWVPHCQDQE-UHFFFAOYSA-N	417.466	-0.176	30	20	HBED	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCS(=O)(=O)C[C@@H]2C(=O)OC)cc1	460503179	SRYZZSVNVNPRFY-CQSZACIVSA-N	416.477	-0.437	30	20	HBED	
CN(C)S(=O)(=O)C[C@H](NC(=O)NCCCc1[nH]nc(N)c1C#N)C(F)(F)F	486892895	IRSJJJOWYRQYGU-JTQLQIEISA-N	411.410	-0.082	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(F)c(C#N)c1)C(=O)NC[C@H]1CCS(=O)(=O)C1	488674053	ZORXDSPVOHMLKB-WDEREUQCSA-N	403.457	-0.085	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)NC[C@@](C)(O)CN(C)C)cc1	504582736	QHLKABCSGZOILR-GOSISDBHSA-N	412.512	-0.140	30	20	HBED	
CCN(CC)S(=O)(=O)c1cc(NC(=O)C(=O)NCC(=O)NCC#N)ccc1C	509018751	YEPNLTQYWKMCNM-UHFFFAOYSA-N	409.468	-0.280	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCCN(CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)C1	533519875	WBFODQAUIPDTRK-CQSZACIVSA-N	410.500	-0.483	30	20	HBED	
C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)N1C(=O)CCC1=O	575143686	VVXJHCQDFNSLSR-ZDUSSCGKSA-N	404.448	-0.071	30	20	HBED	
CN(C)S(=O)(=O)N1CCN(CN2CC(=O)N(Cc3ccccc3C#N)C2=O)CC1	726585028	QLHAUFOCZOIOAI-UHFFFAOYSA-N	420.495	-0.296	30	20	HBED	
N#C[C@@H](C(=O)CN1C(=O)CCOc2ccccc21)C(=O)N1CCS(=O)(=O)CC1	732908779	RCFFLWQWUBWQOS-ZDUSSCGKSA-N	405.432	-0.232	30	20	HBED	
COC(=O)CN(CC#N)CC(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O	746455620	VZBJQLFMSYSVQP-IBGZPJMESA-N	401.423	-0.041	30	20	HBED	
C=CCNS(=O)(=O)c1cc(C(=O)NCCCn2c(=O)ccn(C)c2=O)ccc1F	807943083	OFFHDYNAUVEVOO-UHFFFAOYSA-N	424.454	-0.030	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN(CC(=O)N2CCCC[C@H]2C)CC1)[C@H]1CCCO1	809306709	UPJZESPPPQZCNQ-FGTMMUONSA-N	404.511	-0.171	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cc(COC)cc(C(=O)OC)c2)CC1	813663868	ZIFLXCAEAXKQJP-UHFFFAOYSA-N	423.491	-0.325	30	20	HBED	
COC(=O)C1(NCC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)CCS(=O)(=O)CC1	1321372750	PVQOQPDOSNWPSH-HNNXBMFYSA-N	414.528	-0.611	30	20	HBED	
C[C@H](CC#N)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC(=O)N1CCOCC1	1761363211	LNSOUFKIWKJLNT-ZIAGYGMSSA-N	410.500	-0.223	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@]3(C2)CN(C(=O)[C@H]2CCCS2(=O)=O)CCO3)c1	1780335791	LBXJXAAOTPLFCL-QAPCUYQASA-N	406.464	-0.093	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)Cn3cc(C)c(O)nc3=O)C2)C1	1785351931	PDIXPZRNYVAYFP-FOIQADDNSA-N	420.466	-0.322	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3nccn3)C[C@@H]21	1788660324	JBRRATWIZIEOPC-FQHAXPTKSA-N	420.470	-0.213	30	20	HBED	
CCC(=O)N[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795597325	FFJNBZDILJMQOP-PNBKFKSVSA-N	407.515	-0.227	30	20	HBED	
C[C@H](S)C(=O)NC[C@@H]1CCN(C(=O)CN(C)C(=O)C(=O)O)[C@H]1c1cccnc1	1813039752	AIEFLZOXCJWKPE-WHOFXGATSA-N	408.480	-0.051	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc(F)nc1F)CCO2	1829534002	PAMSJWRJHZNNBA-SFHVURJKSA-N	409.345	-0.482	30	20	HBED	
CC(=O)NCC(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1831689963	BYFJOENXYPNNBY-FQEVSTJZSA-N	406.483	-0.091	30	20	HBED	
N#CCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3nc(O)n4c3CCCC4)C2)C1	1834763781	YDVFCBPDWLQELI-IBGZPJMESA-N	403.439	-0.091	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)CCO2	1835351364	UUQQRWFVBNTBQL-FQEVSTJZSA-N	420.487	-0.278	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](O)NC(=O)OCC)CCO2	1837211731	SYAHTIWWJZNTJW-APWZRJJASA-N	411.455	-0.689	30	20	HBED	
CNc1ccc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1	1840041659	ZUQJOAQTCLRLFB-FQEVSTJZSA-N	401.419	-0.114	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)n1cnnn1)CCO2	1840479568	BMCZEFZDXLMWLH-LPHOPBHVSA-N	404.471	-0.116	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CCO2	1840608354	UUVVGGIMQDDXAU-WHMPPTSYSA-N	420.510	-0.193	30	20	HBED	
C=CCNC(=O)c1ccc(NC(=O)C(=O)NC[C@](C)(O)CN2CCOCC2)cc1	442018818	BGJAPYSZMQALNZ-FQEVSTJZSA-N	404.467	-0.260	30	20	HBED	
CCS(=O)(=O)NCCCNC(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1	481216231	ULUADAYQENBUQO-GFCCVEGCSA-N	402.498	-0.329	30	20	HBED	
C=CCn1c([C@H]2COCCO2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1	508910444	CJOOVTVQYRNBAN-OAHLLOKOSA-N	420.470	-0.941	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@H]1CCCN1S(C)(=O)=O	510216630	YZABHRYLQCSQEQ-GXTWGEPZSA-N	414.509	-0.235	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)NCCN3CCCS3(=O)=O)n2)c(F)c1	542105034	DJCVFPGEZHOKJC-UHFFFAOYSA-N	420.426	-0.027	30	20	HBED	
C=CCN(C(=O)Nc1ccn(CC(=O)N2CCOCC2)n1)[C@@H]1CCS(=O)(=O)C1	678891259	QXOZMNYNSDRWJD-CQSZACIVSA-N	411.484	-0.051	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)N(C)[C@H]2CCNC2=O)cc1	785291370	PBCMCNUCOBSALV-MYVXHDQYSA-N	421.479	-0.215	30	20	HBED	
COc1ccc(N2CCN(CCNS(=O)(=O)N3CCO[C@H](C#N)C3)CC2)cc1	800051658	PUEBDTYVSAVERN-GOSISDBHSA-N	409.512	-0.124	30	20	HBED	
C#CCNC(=O)[C@H](C)OC(=O)Cc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	852755984	ORTDFAABFCQHDO-AWEZNQCLSA-N	424.475	-0.060	30	20	HBED	
COCCNC(=O)[C@@H](C#N)C(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1	921133691	WYFULIBTGCHZPG-LBPRGKRZSA-N	400.482	-0.163	30	20	HBED	
CC(=O)NCC(=O)N1CCCN(CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)CC1	1175219457	IGYFFJUMZZDKPT-GOSISDBHSA-N	406.531	-0.651	30	20	HBED	
C[C@H](S)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cc(=O)n3[nH]cnc3n1)C2	1782181276	CGBSZNJLJTUFEJ-WHWRDJHUSA-N	420.495	-0.137	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCCC3=O)C[C@@H]21	1783531006	CPAWRUDLSJYBHW-ORIYOMJCSA-N	418.494	-0.553	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCNC3=N)[C@H]2C1	1786843086	SKMQRHOCUGNDIE-YHUYYLMFSA-N	407.515	-0.621	30	20	HBED	
C[C@H](C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]2C1)n1cccc1C=O	1791076183	XUHDLOOXQPKGDA-OHFALNGGSA-N	401.419	-0.071	30	20	HBED	
O=C(O)C#CC(=O)NC[C@H]1CCN(C(=O)c2cc(O)nc(O)n2)[C@H]1c1cccnc1	1812878698	LKOXAHADRYKRKP-PXAZEXFGSA-N	411.374	-0.310	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)CN4C(=O)C=CC4=O)C3)C2)C1	1829673242	HXHCHWUOIFSOMX-HXUWFJFHSA-N	403.435	-0.666	30	20	HBED	
Cc1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cnc1C	1833301181	BSLPKQDEEXCVCS-HXUWFJFHSA-N	401.419	-0.144	30	20	HBED	
N#CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cccc3c1NC(=O)C3=O)CCO2	1837136930	WBZVQDOSKKUCKI-HXUWFJFHSA-N	412.402	-0.195	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@H]4CNC(=O)C4)C3)C2)c1	1838908165	LLPYKOBHLGOXNU-DYESRHJHSA-N	412.446	-0.236	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cncc4cnccc34)C2)C1	1840043189	JDKOUXGUCNPZOQ-OAQYLSRUSA-N	424.413	-0.212	30	20	HBED	
CCN(CC)C[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044833	ZTBXTQIUTQONRG-UZLBHIALSA-N	409.483	-0.491	30	20	HBED	
CCOC(=O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840045218	XUPCOVHLPUKXFR-IBGZPJMESA-N	410.423	-0.880	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1CC2(CCCN2C(=O)C(C)(C)NCCC#N)C1	1842920509	UHRXVDIIZGWUAP-INIZCTEOSA-N	422.482	-0.034	30	20	HBED	
CC(C)(C)OC(=O)N1CCO[C@@H](C(=O)N2CC3(CCCN3C(=O)C#CC(=O)O)C2)C1	1846197437	LYXAYEYRWVCTCQ-CQSZACIVSA-N	421.450	-0.086	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)N1CCC[C@@H]1CS(N)(=O)=O	440381655	JJJWATMAQZQSAN-CYBMUJFWSA-N	410.452	-0.199	30	20	HBED	
C[C@H](CNC(=O)C(=O)NC1CCC(Oc2ncccc2C#N)CC1)S(N)(=O)=O	446189942	ZCJZSQKWPGWCBY-LMWSTFAQSA-N	409.468	-0.447	30	20	HBED	
CS(=O)(=O)N1CCN(CC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)CC1	470345247	NAPQGGDKCOXZQR-UHFFFAOYSA-N	405.524	-0.220	30	20	HBED	
COCCN(CC(=O)N1CCC[C@@H](C(N)=O)C1)S(=O)(=O)c1ccc(C#N)cc1	471298638	RMCHIFDOSHXAFS-OAHLLOKOSA-N	408.480	-0.081	30	20	HBED	
N#Cc1cnc(N2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)cn1	475378812	ZRJIWENNJYPYLP-UHFFFAOYSA-N	408.465	-0.493	30	20	HBED	
CC[C@H](NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCOCC1	482831693	YJVGLICFFGYNHI-CJNGLKHVSA-N	408.480	-0.021	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)c2ccc(S(C)(=O)=O)nc2)c1=O	505474403	OZSVTUJAFMEQAE-UHFFFAOYSA-N	406.420	-0.775	30	20	HBED	
CS(=O)(=O)N1CC[C@H](CNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1	510185267	NEHSZCZUNDCBJL-CYBMUJFWSA-N	414.509	-0.110	30	20	HBED	
C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(S(=O)(=O)NC)cc1	515723862	IPBOJWCRFIDJRD-GFCCVEGCSA-N	408.523	-0.042	30	20	HBED	
CC#CC[C@H](NS(=O)(=O)c1ccc(OC)c([C@@]2(C)NC(=O)NC2=O)c1)C(=O)O	542859942	VHUBNTNDAUSLGZ-YVEFUNNKSA-N	409.420	-0.105	30	20	HBED	
C[C@H](NC(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O)[C@H]1CN(C)CCO1	588869887	UNNRWTAEVLGCSU-JCGIZDLHSA-N	413.478	-0.389	30	20	HBED	
CN(C)C(=O)Cn1c(=C(C#N)C(=O)C2CCCC2)sc(=Cc2ccnn2C)c1=O	679753343	ONKOEDBZNKXQNS-UHFFFAOYSA-N	413.503	-0.006	30	20	HBED	
C#Cc1cccc(N(CC(=O)NC)C(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)c1	749504681	QUZQKWDBLOYPPE-UHFFFAOYSA-N	422.445	-0.416	30	20	HBED	
Cn1cc(N2CCN(C(=O)C/N=C3/NS(=O)(=O)c4ccccc43)CC2=O)cn1	750071835	MTEBACKSUIRJAY-UHFFFAOYSA-N	402.436	-0.666	30	20	HBED	
N#Cc1cccc([C@@H]2CN(CC(=O)NC(=O)N[C@@H]3CCS(=O)(=O)C3)CCO2)c1	761757812	UJIZPNFYAKXWHW-CVEARBPZSA-N	406.464	-0.056	30	20	HBED	
CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCCN1CCNC(=O)C1	781414473	YUWRVPYSTWJWAW-HNNXBMFYSA-N	421.523	-0.168	30	20	HBED	
N#C[C@@H](C(=O)[C@@H]1CCCN(C(=O)c2ccncc2)C1)C(=O)N1CCS(=O)(=O)CC1	1122406236	HQNGHZUUPOLZLI-CVEARBPZSA-N	418.475	-0.100	30	20	HBED	
Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1	1318108135	YCTKBPZSMWNAIX-QZTJIDSGSA-N	423.539	-0.352	30	20	HBED	
COc1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CC(N)=O)c2=O)ccc1F	1319691549	PEBATJSEGMVSEU-UHFFFAOYSA-N	416.434	-0.676	30	20	HBED	
CNC(=O)[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2Cc2cnnn2C)CCO1	1618690219	MTNGQVYJEVSBQU-INIZCTEOSA-N	407.438	-0.055	30	20	HBED	
CN1CCN(CC(=O)N2CC[C@@]3(CN(C(=O)C/N=C/c4ccco4)CCO3)C2)CC1	1778261303	CODDXEFRKBKCCL-UKKLRFBMSA-N	417.510	-0.224	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CC[C@]2(C1)CN(C(=O)CN1CCOC1=O)CCO2	1779014751	IYWKKALPODUDPQ-GUBFPNNNSA-N	407.471	-0.260	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H](CC)NC(N)=O)C[C@@H]21	1788572661	MVJLWIIMUVBFEK-QXKUPLGCSA-N	410.515	-0.014	30	20	HBED	
C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3C[C@H](O)CN3C(=O)OC(C)(C)C)C[C@@H]21	1790790488	CNYINZSJXUBGAI-WOYTXXSLSA-N	421.494	-0.030	30	20	HBED	
C=CCSCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CNCP(=O)(O)O	1795519353	SRRHZPFOWJGDQK-JJLQDPRZSA-N	407.429	-0.780	30	20	HBED	
COc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)cc1OC	1798895062	GLGOZOLKPHYKNK-HBCWATKFSA-N	402.403	-0.005	30	20	HBED	
C[C@@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1n[nH]c3c1CS(=O)(=O)C3)C2	1800986200	ZYNZRBPQIWZWJR-ORXSELOVSA-N	414.509	-0.640	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1808234194	PZMXNELMQOGHTF-KEYYUXOJSA-N	401.423	-0.378	30	20	HBED	
N#CC1(C(=O)Nc2nc3c(s2)C[C@H](NC(=O)CN2CC(=O)NC2=O)CC3)CC1	1814464316	ICDREERSYQIZPQ-SECBINFHSA-N	402.436	-0.089	30	20	HBED	
C[C@@](O)(CC(=O)O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)C#CC(=O)O)CC2	1826078811	XTWILIKCBJMACA-XYZCENFISA-N	409.420	-0.241	30	20	HBED	
O=C(O)c1cc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC4CC4)CCO3)C2)ncn1	1831210038	WRTQZXNLHCOBLQ-HXUWFJFHSA-N	414.418	-0.342	30	20	HBED	
C[C@@H](CS(C)(=O)=O)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835338517	JSCVVBVGKNCKRN-KSSFIOAISA-N	413.496	-0.573	30	20	HBED	
C=C(C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3cnnn3)CCO2)C1)C(F)(F)F	1836150268	KJLNJCIKTKGONG-CQSZACIVSA-N	404.349	-0.752	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3ccn(C)n3)C2)C1	1837396752	JKFGQOUJHIVMSV-LAUBAEHRSA-N	420.510	-0.008	30	20	HBED	
CN(C)CC(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/O[C@H]3CCCCO3)CCO2)C1	1837527648	RRGZYAIGOSUFJY-VYUJJKDHSA-N	412.487	-0.467	30	20	HBED	
C[C@@H](Cn1cncn1)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1837639168	BUWYZVXPGWXIQY-JXFKEZNVSA-N	401.467	-0.216	30	20	HBED	
C#CCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1nccnc1C(N)=O)CCO2	1838331143	TXWODKYKZOEUBG-LJQANCHMSA-N	401.423	-0.941	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1[nH]cc3c1CCC3)CCO2	1838456754	UQKSXJIWJBFQPF-FQEVSTJZSA-N	401.419	-0.339	30	20	HBED	
CC[C@H](NC(N)=O)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838736059	HLUUNAKHAMAAHT-IFXJQAMLSA-N	418.454	-0.597	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838738046	NOTUUKCDPLGIKB-JLTOFOAXSA-N	415.450	-0.353	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3nccn3)CCO2)C1	1839237510	NDAXUFCBPHNNPN-YJBOKZPZSA-N	408.459	-0.465	30	20	HBED	
Cc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1O	1840043709	PKFXSPBLHZLIDL-HXUWFJFHSA-N	402.403	-0.141	30	20	HBED	
CC(C)(C)OC(=O)NC[C@H](O)CC(=O)N1CCCC12CN(C(=O)C#CC(=O)O)C2	1845231243	DXCUSEICNMZOSE-CYBMUJFWSA-N	409.439	-0.447	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)[C@H]1CCc2nc(O)nc(O)c2C1	1848216352	FUDQDUYUFYSXGX-BPNCWPANSA-N	400.391	-0.718	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)CCO1	409541414	RZMDHRLLXMAABC-KRWDZBQOSA-N	407.496	-0.610	30	20	HBED	
N#CCC1(O)CN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	440093904	VATUZTFLMGPRPJ-UHFFFAOYSA-N	401.466	-0.643	30	20	HBED	
COC(=O)[C@H]1[C@H](O)CCCN1C(=O)C(=O)Nc1ccn(-c2cccc(F)c2C#N)n1	445199849	SQAMDPIZRYTSKQ-GDBMZVCRSA-N	415.381	0.346	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)C(=O)N1CCN(c2ccc(C#N)cn2)CC1	445987268	CQHJRLUIDWFJKA-CYBMUJFWSA-N	403.468	-0.298	30	20	HBED	
CCN(C(=O)CN1CCN(c2nccnc2C#N)C[C@H]1C)[C@H]1CCS(=O)(=O)C1	464851490	KNTPWKUDLWJHPC-CABCVRRESA-N	406.512	-0.106	30	20	HBED	
C[C@@H](C(=O)N1CCN(c2nccnc2C#N)C[C@H]1C)N1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	465495544	BUCPMNSOOYYKBK-BBBIYRPKSA-N	424.461	-0.064	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(N3CCNC3=O)cc2)CC1	491046363	GVQVOVCBSMECBP-UHFFFAOYSA-N	414.466	-0.399	30	20	HBED	
CN(CCNS(=O)(=O)N1CCO[C@H](C#N)C1)S(=O)(=O)c1ccc(F)cc1	499750154	QIOZQENFFOLHCP-CYBMUJFWSA-N	406.461	-0.495	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2ccc(F)c(Cl)c2)c(=O)n1CC(N)=O	535138864	SXAKPZBIIZUUKH-UHFFFAOYSA-N	420.853	-0.031	30	20	HBED	
N#Cc1ccc(N2CC[C@@H](C(=O)N3CCN(C(=O)Cn4cnnn4)CC3)C2)c(F)c1	553208859	GSTLPRBQXAAAFD-OAHLLOKOSA-N	412.429	-0.119	30	20	HBED	
N#CCNC(=O)CNC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	578779002	AVALIGLCXLKYFD-AWEZNQCLSA-N	409.424	-0.106	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@H](C)C(=O)Nc2cccc(C(=O)NC)c2)C1=O	726043240	TVONSZYUZBNNSF-LLVKDONJSA-N	416.390	-0.107	30	20	HBED	
CNC(=O)CN1CCN(C(=O)C[C@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1	743311407	PQSMLWDDINDJKD-ZDUSSCGKSA-N	407.496	-0.606	30	20	HBED	
CCCCNC(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1CC(=O)N(C)C	763460464	JLYBGVFGIGJOBI-UHFFFAOYSA-N	415.519	-0.244	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC(C(=O)NCCO)CC1	771778459	QQJOFCQKINEVGE-ZDUSSCGKSA-N	408.480	-0.428	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N(C)N1CCS(=O)(=O)CC1	1558360960	OXGORMITTDPPER-LBPRGKRZSA-N	400.482	-0.671	30	20	HBED	
CS(=O)(=O)c1ccc([C@H]2CN(S(=O)(=O)N3CCO[C@H](C#N)C3)CCO2)cc1	1665225584	XIQRGOKGDPNITH-GDBMZVCRSA-N	415.493	-0.067	30	20	HBED	
CN1CCN(c2nnc(-c3cccc(C#N)c3)n2CC(=O)N2CCOCC2)CC1=O	1729599528	ZEGIIPCRPRKRAX-UHFFFAOYSA-N	409.450	-0.046	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)Cn3ccncc3=O)CCO2)C1	1778972334	BQGVGYBQYXQOAQ-YWZLYKJASA-N	404.467	-0.354	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](S)C(C)C)C[C@@H]21	1788469524	NHEUGKLLXYJBJZ-YGJAXBLXSA-N	417.528	-0.015	30	20	HBED	
O=C(C/N=C/c1ccco1)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3cnnn3)C[C@@H]21	1788678173	OOHLHAXZFUSLGA-WMZRXNJYSA-N	401.427	-0.635	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](S)C(C)C)C2	1793310104	MMUKOWTVYINIRN-SBJFKYEJSA-N	421.585	-0.142	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(=O)n2[nH]cnc2n1	1795726756	FWRPBRUSFGTIPX-BAESOJJISA-N	420.495	-0.425	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1ccncc1=O)C2	1797709846	DUDGVFPQAAXOJJ-KRXQYRFLSA-N	404.467	-0.594	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1829765019	DWRYJEZXXURJIL-HZQHCPKGSA-N	402.451	-0.395	30	20	HBED	
CN1N=C(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC4CC4)CCO3)C2)CCC1=O	1831208187	IEHBMNRHMSMKEA-FQEVSTJZSA-N	402.451	-0.536	30	20	HBED	
COc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cc1	1838967602	LKXXFZFVCUBZTO-FQEVSTJZSA-N	402.403	-0.147	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1c(F)ccc(O)c1F)CCO2	1839412135	FHKQMPUYLBSQBX-IBGZPJMESA-N	424.356	-0.172	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)C[C@@H](NC)C(=O)O)C2)C1)C(F)(F)F	1839892256	BHLHIXBOEWISBF-MLGOLLRUSA-N	423.388	-0.376	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CCS(C)(=O)=O)CCO2)C1	1840548259	VQUBQPULFOMBAN-NVXWUHKLSA-N	422.569	-0.168	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1=COCC1)CCO2	1840559421	BHKNPKONRVWULE-XQQSMPNESA-N	405.451	-0.395	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC2(CCCN2C(=O)c2cc(=O)n3[nH]cnc3n2)C1	1843008961	OWHJWLAIJMGXCD-CYBMUJFWSA-N	400.439	-0.192	30	20	HBED	
C=CCNC(=O)NC(=O)CN1CCN(CC(=O)NC(=O)NCC=C)[C@H](CCC)C1	470219131	JGVUYWCAXWIVHY-OAHLLOKOSA-N	408.503	-0.204	30	20	HBED	
COCc1ccc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CC(N)=O)c2=O)cc1	525686945	CURSLSCWQDQJNO-UHFFFAOYSA-N	412.471	-0.677	30	20	HBED	
CN(C)C(=O)CNC(=O)C(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	526082352	OOGHCTYJPSISOM-UHFFFAOYSA-N	400.395	-0.341	30	20	HBED	
CS(=O)(=O)N1CCN(CC(=O)N2CCN([C@H](C#N)c3ccccc3)CC2)CC1	532099128	GVPLXMASOSDOBG-GOSISDBHSA-N	405.524	-0.027	30	20	HBED	
C=CC[C@@H](CO)NC(=O)C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	567966139	PPFTYDXMFNYQCA-ZDUSSCGKSA-N	415.443	-0.162	30	20	HBED	
Cn1c(=O)c2cc(C(=O)N(CCC#N)CCN3CCOCC3)n(C)c2n(C)c1=O	604538484	PTGDAYNJBGHWQO-UHFFFAOYSA-N	402.455	-0.736	30	20	HBED	
Cc1nn(C)c(=O)c(C(=O)NCC#CCNC(=O)c2c(C)c(C)nn(C)c2=O)c1C	681340231	CQTRSOURUDHUKT-UHFFFAOYSA-N	412.450	-0.729	30	20	HBED	
Cn1c(=O)c2ccc(C(=O)NS(=O)(=O)Cc3cccc(C#N)c3)nc2n(C)c1=O	750417828	CVWYORLWMAXGKP-UHFFFAOYSA-N	413.415	-0.236	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)O[C@H](C)C(=O)N(C)CCC#N	762936835	INXUKTCOYGORBN-NWDGAFQWSA-N	410.452	-0.244	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)N1CCC(CC(=O)N2CCN(C)CC2)CC1)[C@@H]1CCCO1	809304251	GNCHGAMGGSQJMC-MSOLQXFVSA-N	404.511	-0.314	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CCCC(=O)OC	839329968	ZNKIWYRSGAWWMA-UHFFFAOYSA-N	417.491	-0.374	30	20	HBED	
COCCCS(=O)(=O)N1CCN(C(=O)CCN/C(O)=C2/N=CC=CC2=O)CC1	1319304389	XYCUNCWQYAXSCT-MSUUIHNZSA-N	414.484	-0.587	30	20	HBED	
N#C[C@H]1CN(c2nnc(-c3ccc[nH]3)n2CC2(O)CCS(=O)(=O)CC2)CCO1	1555994023	UDBLRZCYUILGTO-ZDUSSCGKSA-N	406.468	-0.058	30	20	HBED	
CNC(=O)[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2C[C@]2(O)CCOC2)CCO1	1696963718	TYRQIUZVCXHIJL-OXQOHEQNSA-N	412.450	-0.081	30	20	HBED	
N#C[C@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(=O)NCC2CC2)CCO1	1698494195	STURONXGBOEYLJ-KBPBESRZSA-N	408.484	-0.565	30	20	HBED	
COCCN1C[C@H](Cn2c(-c3cnccn3)nnc2N2CCO[C@@H](C#N)C2)CC1=O	1749862640	JEMWHJSLXFEQFW-CABCVRRESA-N	412.454	-0.041	30	20	HBED	
CCN(C)C(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@](F)(C#N)C1	1766363787	MTXPGUMXBKHTFP-NHYWBVRUSA-N	401.468	-0.191	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)CN3C(=O)C=CC3=O)CCO2)C1	1778976325	OOPSHHKOKPFKMT-VBKZILBWSA-N	405.451	-0.686	30	20	HBED	
N#Cc1cccc(C(=O)N2CC[C@]3(CN(C(=O)C[C@@H]4NC(=O)NC4=O)CCO3)C2)c1	1780593179	SDLVAMSKFRRNKS-YWZLYKJASA-N	411.418	-0.400	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@@]2(CN(C(=O)CNCP(=O)(O)O)CCO2)C1	1781391369	TUTISGRNVHSDKJ-XJKSGUPXSA-N	420.403	-0.658	30	20	HBED	
C=CCC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cc(=O)n3[nH]nnc3n1)C2	1782197918	YPKHHMPQNOMUDQ-FZKQIMNGSA-N	401.427	-0.484	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@]2(CN(C(=O)Cn3cccc([N+](=O)[O-])c3=O)CCO2)C1	1783894955	NWISVFVLGSCGTF-SJCJKPOMSA-N	410.452	-0.095	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCN(C)CC3)[C@H]2C1	1788191055	HUMNPBNQJKRLDA-VJANTYMQSA-N	408.543	-0.195	30	20	HBED	
O=C(C#CC1(O)CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CNC(=O)C3)C[C@@H]21	1788637463	UBHZQRDVGGTOGM-MHORFTMASA-N	417.506	-0.199	30	20	HBED	
N#Cc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@@H](O)N2CCOCC2)C3)cc1	1798922478	UVGSJRSXWJJXMD-AJYBTWMASA-N	414.462	-0.588	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)n3cncn3)C2)C1	1831402729	PXNFDHMEBBQTMQ-MDZRGWNJSA-N	405.455	-0.666	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCC=CO1)CCO2	1837404770	CDURBFWRWPQKES-GFCSNGQLSA-N	419.478	-0.006	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)Cn4nccn4)C3)C2)c1	1838907715	KFPQXTAGSBYYGD-FQEVSTJZSA-N	410.434	-0.080	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)N1CCN(C)CC1)CCO2	1839105555	YZMXFKPWQRPAIC-NQIIRXRSSA-N	406.527	-0.508	30	20	HBED	
C[C@@H](Cc1ccncc1)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1839661198	PLWDUZNXRDJDGS-KKSFZXQISA-N	415.446	-0.195	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCOC[C@@]2(CN(C(=O)C#C)CCO2)C1	1839811535	APHVRPOCBMMSFU-HRAATJIYSA-N	419.478	-0.007	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)N(C)C)C2)C1	1840291516	SGLZLRYPEGNAHC-FQEVSTJZSA-N	408.499	-0.092	30	20	HBED	
Cc1nccn1[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840492993	OTUKYVHPJGVYSM-AUUYWEPGSA-N	404.423	-0.703	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCCC12CN(C(=O)CNCP(=O)(O)O)C2	1845187900	IAGOPDMUJLHNQG-UHFFFAOYSA-N	403.372	-0.576	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)c1cc(=O)n2[nH]cnc2n1	1847261262	DLRVRORIPPFFSZ-NMEQGOOXSA-N	411.422	-0.909	30	20	HBED	
COC(=O)C(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)=C1Nc2ccccc2N1	16056315	RFWMJHDPRWQZHZ-UHFFFAOYSA-N	410.390	-0.075	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)N(CCNS(=O)(=O)N(C)C[C@@H](C)C#N)C1CC1	410128633	UFLCOAQXKAHUKQ-UONOGXRCSA-N	420.561	-0.287	30	20	HBED	
CC[C@@H]1CN(CCNC(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)CCO1	427859167	WXJABCMAIHGPAC-QGZVFWFLSA-N	411.466	0.364	30	20	HBED	
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCO[C@@H](C#N)C3)CC2)cc1	436133037	VBPWNYNONTXRCO-KRWDZBQOSA-N	420.491	-0.054	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)Nc1ccccc1-n1cnc(C#N)n1)c(=O)n2C	464639891	WPEMYKGTXXRSSK-UHFFFAOYSA-N	405.378	-0.475	30	20	HBED	
CCS(=O)(=O)NCCCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1	481217557	DFDJHBIQJHGSSX-LBPRGKRZSA-N	402.498	-0.329	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CC(O)(CC#N)C3)c2)CC1	506377497	MFURENQQVWBJEP-UHFFFAOYSA-N	406.464	-0.360	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCO[C@H](C(=O)NC)C2)cc1	542897162	AQIUZKSTLZTDJA-HNNXBMFYSA-N	424.479	-0.595	30	20	HBED	
N#CCNC(=O)CNC(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1	575148583	PXIHTTXFVPODDG-UHFFFAOYSA-N	409.468	-0.712	30	20	HBED	
CS(=O)(=O)N1CC(CNC(=O)C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)C1	589135596	GXQSNTTZCIRBRQ-UHFFFAOYSA-N	419.507	-0.790	30	20	HBED	
CC[C@@H](C)C(=O)C(C#N)=c1sc(=Cc2cnn(CCOC)c2)c(=O)n1CC(N)=O	743727565	BDXMZVOFQBTOPH-GFCCVEGCSA-N	417.491	-0.644	30	20	HBED	
C[C@H](O)c1cn(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)nn1	763008223	HFPMUUMRFBPZPX-ZDUSSCGKSA-N	404.452	-0.264	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccn(C)c2)c1=O	763461531	ZJYRLUFRUJXFIY-UHFFFAOYSA-N	416.503	-0.353	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCCC[C@H]1CS(N)(=O)=O	769586984	RYRBOIASENOGEE-JSGCOSHPSA-N	414.509	-0.105	30	20	HBED	
C#CCOCCNC(=O)C(=O)Nc1ccc(N2CCN(CC(=O)OC)CC2)cc1	785163783	GNEFFHUCISKFTF-UHFFFAOYSA-N	402.451	-0.314	30	20	HBED	
Cc1nn(-c2ccccn2)c(C)c1C=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	802712101	FUJOSHCJLZWADT-UHFFFAOYSA-N	417.451	-0.406	30	20	HBED	
Cn1cc(C[C@H](CO)CNC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)cn1	816515608	FMKYXRMWEIOTNZ-AWEZNQCLSA-N	405.480	-0.184	30	20	HBED	
N#Cc1ccc([C@@H](O)CN2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1	1253441679	GIFMADSFEXIQQW-ROUUACIJSA-N	406.508	-0.487	30	20	HBED	
O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)NCCN1CCC2(C1)OCCO2	1301177814	JULHAXNTERCQGC-UHFFFAOYSA-N	408.480	-0.320	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(C#N)CC2)n1C[C@]1(O)CCN(C)C1	1741919558	UXMYZJXSOZZMKP-GUYCJALGSA-N	411.532	-0.305	30	20	HBED	
CCN1CCN(CCCn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@H](C#N)C2)CC1	1767158039	XGHIRYIMKVBNRC-SJORKVTESA-N	416.530	-0.014	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C(=O)NCC(C)C)C[C@@H]21	1783531448	ZBTYRSSBRJCLSC-ORIYOMJCSA-N	420.510	-0.403	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3C(=O)CNC3=O)[C@H]2C1	1784950481	PYVFJAFYERDIHS-QPSCCSFWSA-N	408.455	-0.891	30	20	HBED	
N#CCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(=O)nc4cccnn34)[C@H]2C1	1789197666	ZOICBCTWCVYETB-DZKIICNBSA-N	410.434	-0.013	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnoc1COC)C2	1792489094	FQWQGQKIGIYVCX-PXAQZEHQSA-N	418.450	-0.117	30	20	HBED	
C[C@@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc3n(n1)CCCNC3=O)C2	1800984830	HVHKXWVONXEXDO-MCYUEQNJSA-N	407.496	-0.462	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@](C)(O)CC(=O)O	1801006869	LOJKRKNFQRXKML-HAZWZUGHSA-N	413.471	-0.007	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccon3)C2)C1	1829765410	VWPAYZSASRXGQB-ZRHASKPBSA-N	404.423	-0.397	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3CC3)CCO2)C1	1831207668	WWGGEBZNIXWAMZ-RFFSMVSESA-N	401.463	-0.285	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC1CCN(C2CCN(C(=O)CC(=O)NC)CC2)CC1	1833074358	LLXNTGGWHAEDOU-PLNGDYQASA-N	419.526	-0.448	30	20	HBED	
CCNC(=O)N[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835344443	DYGXSENVDCXWTL-AUUYWEPGSA-N	407.471	-0.546	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(CN(C(=O)CCN(C)C)CCO2)C1	1835388627	ZSFDXFNNHMUSMH-HXUWFJFHSA-N	411.499	-0.096	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccnn3)C2)C1	1837396613	HAKJCIPQAHDUNU-KXBFYZLASA-N	407.471	-0.692	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CNC(=O)C3)C2)C1	1837403260	JAUWWVRPXHZFRQ-QEEYODRMSA-N	409.483	-0.848	30	20	HBED	
CN(C)CCC(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837441700	ACDRYPMNXMLNMA-DOAWATSRSA-N	409.531	-0.134	30	20	HBED	
CC(C)(C)n1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)nn1	1838760514	VZWZKTIINITVIJ-LJQANCHMSA-N	419.438	-0.809	30	20	HBED	
CCc1ncccc1C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041109	QVUXKHXGXVQOJQ-FQEVSTJZSA-N	401.419	-0.198	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H]3CCNC(=O)C3)CCO2)C1	1840227823	AORDYAGELROUPV-URLQWDBASA-N	413.540	-0.077	30	20	HBED	
CCn1cc(C#N)c(=O)n(CC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)c1=O	10852203	BUJLENHZBNSWIX-UHFFFAOYSA-N	402.411	-0.567	30	20	HBED	
COCCN1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1=O	494536847	PIQULFBYPYQGRJ-INIZCTEOSA-N	420.491	-0.114	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2cc(N3CCCS3(=O)=O)ccc2O)C1=O	535412832	AEVCROOASAAQNY-UHFFFAOYSA-N	422.419	-0.153	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@@H]2CCCN(Cc3ccccn3)C2=O)C1=O	573717178	VTJILIMELYODDB-SJORKVTESA-N	413.478	-0.066	30	20	HBED	
CCS(=O)(=O)N(C)CCCNC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1	585727845	ZPSOYFNPARYIKU-UHFFFAOYSA-N	422.511	-0.610	30	20	HBED	
Cc1nc2n(n1)CCN(C(=O)C(=O)N[C@H]1CCN(Cc3ccc(C#N)cc3)C1=O)C2	588870448	KYZSAFGDNFHQTP-INIZCTEOSA-N	407.434	-0.282	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCCOc2ccc(S(N)(=O)=O)cc2)C1=O	726042997	QILJOSOEQMLDJX-UHFFFAOYSA-N	411.392	-0.767	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)N2CCCNC(=O)C2)c1	726856311	DCBGEDAPPYIVBC-QNGOZBTKSA-N	421.479	-0.214	30	20	HBED	
CCOC(=O)N1CCN(S(=O)(=O)NCCN/C(O)=C2/N=CC=CC2=O)CC1	731850982	BDAIOFFTRWNJJT-YPKPFQOOSA-N	401.445	-0.879	30	20	HBED	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21	830148315	QTFZJCGEXQMZOG-ZDUSSCGKSA-N	422.463	-0.605	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)CCS(C)(=O)=O)CCO2)C1	1778976356	OUDJYCXILQYUSL-KDOFPFPSSA-N	402.513	-0.176	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)CNC(=O)c3cc(C)on3)C2)C1	1779120436	IXUJCTUQCDKUKV-QRWLVFNGSA-N	418.450	-0.419	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCSCC1)C2	1795597638	QDFGRXWBFKBDRE-ALXJQNPVSA-N	423.583	-0.093	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CS(=O)(=O)CC)C2	1797703936	INFOEWSLXUYOJO-FQLMCAECSA-N	402.513	-0.416	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCNC(=O)C1)C2	1797742868	IIENQEZCHFLSMH-DLKIBQJHSA-N	405.499	-0.426	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@@H]1CCCCO1	1797816924	VLLFDWNVYKFNND-RGKUOIOLSA-N	410.471	-0.370	30	20	HBED	
CC(C)NC(=O)OC(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1799130666	PEXMHTJJWOZKDP-YWVIFJGQSA-N	409.439	-0.423	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1831392908	IECFMCVAJKQCKQ-LAUBAEHRSA-N	420.510	-0.237	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CNC(=O)C3)C2)C1	1831412991	LBMDLYRAAGLQCC-OXQOHEQNSA-N	409.483	-0.438	30	20	HBED	
N#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](N)Cc3cscn3)C2)C1	1835357379	VZKMNWQEZPJBBL-YJBOKZPZSA-N	407.496	-0.227	30	20	HBED	
CC(C)(C#N)C(=O)N1CCOC[C@@]2(CN(C(=O)c3n[nH]cc3[N+](=O)[O-])CCO2)C1	1837791322	FRBDPTOIXXPNNN-QGZVFWFLSA-N	406.399	-0.062	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cnncc3C(=O)O)CCO2)C1	1837949365	OVKDHPKFRIWZKD-GTNSWQLSSA-N	410.452	-0.437	30	20	HBED	
CC(C)(C)c1cc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)[nH]n1	1837993909	LSBOWOZVWBMAIV-FQEVSTJZSA-N	418.450	-0.135	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CCO[C@@]3(COCCN(C(=O)CNC(N)=O)C3)C2)c1	1839422557	BINCICSYVFLTOO-LJQANCHMSA-N	419.413	-0.564	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCCC12CN(C(=O)COc1ccc(O)nn1)C2	1841055395	AROVTRBHHZFWTJ-ALCCZGGFSA-N	401.423	-0.377	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC2(CCCN2C(=O)Cn2cccc([N+](=O)[O-])c2=O)C1	1845823845	VSXBNKXERVSBII-AWEZNQCLSA-N	402.407	-0.002	30	20	HBED	
N#Cc1ccc(CC(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)c2cc(=O)n3[nH]nnc3n2)cc1	1847308852	XERBTLBYUMOAEA-HOTGVXAUSA-N	418.417	-0.258	30	20	HBED	
CN(C)CC(C)(C)CNC(=O)C1CCN(S(=O)(=O)N2CCO[C@@H](C#N)C2)CC1	409564992	GUVIATIPMPXNCY-INIZCTEOSA-N	415.560	-0.128	30	20	HBED	
C=CCNC(=O)c1cccc(S(=O)(=O)N2CCS(=O)(=O)C[C@H]2C(=O)OC)c1	445080109	JRDQCHXZUFGHBB-AWEZNQCLSA-N	416.477	-0.437	30	20	HBED	
COc1ncc(NC(=O)C(=O)N2CCN(c3ncccc3C#N)CC2)cc1C(N)=O	475198565	QYEKFQSXNJBNEE-UHFFFAOYSA-N	409.406	-0.257	30	20	HBED	
C=CCc1ccccc1OC[C@H](O)CN1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1	498988315	ASYIQMUWXWJJGF-CEXWTWQISA-N	410.536	-0.070	30	20	HBED	
C[C@H](CC#N)N(C)S(=O)(=O)NCCCN(C)S(=O)(=O)N(C)[C@H](C)CC#N	509173283	FGMGHGUROZUTMK-ZIAGYGMSSA-N	408.550	-0.145	30	20	HBED	
CC(C)(C)NC(=O)CN1CCN(C(=O)CN(CCC#N)CCN2CCOCC2)CC1	531143032	OZRFJNGTWUUKJA-UHFFFAOYSA-N	422.574	-0.407	30	20	HBED	
N#Cc1ccc(NC(=O)C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)cc1Cl	531399895	GPRYFHILPBWJMP-UHFFFAOYSA-N	402.802	-0.492	30	20	HBED	
C[C@@H]([C@@H](C)NC(=O)C(=O)N1CCN(c2ncccc2C#N)CC1)N1CCOCC1	557702888	DACNEQBEPLANHX-CVEARBPZSA-N	400.483	-0.173	30	20	HBED	
CC(C)[C@@H](NCC#CCN[C@@H](C(=O)N1CCOCC1)C(C)C)C(=O)N1CCOCC1	572504538	VAPZARXAVPGTJZ-WOJBJXKFSA-N	422.570	-0.064	30	20	HBED	
CC(C)[C@H](NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCOCC1	583724009	RQAYISIAMFDLBQ-KRWDZBQOSA-N	408.480	-0.164	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(Cl)cc2)c(=O)n1CC(N)=O	608912010	ZIQGCUVAKOYORC-UHFFFAOYSA-N	420.878	-0.686	30	20	HBED	
CCN1C(=O)[C@@H]2CN(C(=O)CS(=O)(=O)Cc3ccc(C#N)cc3)CCN2C1=O	610584309	UNSREXNCDPTSKC-HNNXBMFYSA-N	404.448	-0.032	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)NCCS(=O)(=O)NC[C@H]2CCCCO2)CC1	732474843	XJLFZSWNKMRTQP-MRXNPFEDSA-N	414.528	-0.354	30	20	HBED	
C#CCN1CCN(C(=O)CN2C(=O)C(=O)N(CCc3ccc(OC)cc3)C2=O)CC1	749874766	XQJQAQWMGJNKMC-UHFFFAOYSA-N	412.446	-0.194	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CC[C@H](N3CCN(C)CC3)[C@H](C)C2)c1=O	763329852	AIFPVYUHJDTTSP-MSOLQXFVSA-N	418.542	-0.541	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC)CC1	767761375	FJCUAFQZBCVJPY-UHFFFAOYSA-N	406.464	-0.330	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CC[C@](C(=O)OC)(C(F)(F)F)C2)c1=O	795685599	BUVBAOSIAAHYGG-INIZCTEOSA-N	418.372	-0.071	30	20	HBED	
CN(C)C(=O)CN1CCN(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)CC1	917223626	YDASLTQPYQTKGK-UHFFFAOYSA-N	415.450	-0.072	30	20	HBED	
CC(C)[C@@H](C#N)N1CCN(CC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)CC1	1254166182	RZFLIYOPQFKCMM-QZTJIDSGSA-N	411.572	-0.517	30	20	HBED	
C[C@H](CC#N)N(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC(=O)N1CCOCC1	1761363209	LNSOUFKIWKJLNT-KGLIPLIRSA-N	410.500	-0.223	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)c3nccnc3C(N)=O)C2)C1	1779872995	KPNSGVNJHHYDPP-DJJJIMSYSA-N	401.423	-0.943	30	20	HBED	
C#CCCC(=O)N1CC[C@]2(C1)CN(C(=O)Cn1cccc([N+](=O)[O-])c1=O)CCO2	1785428059	QQZBOZODSZCMFN-IBGZPJMESA-N	402.407	0.000	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)Cn4ccncc4=O)C[C@@H]32)c1	1789346444	VDFWBUHYCJDEDF-ZOBUZTSGSA-N	410.434	-0.263	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1cc(C)n(C)n1	1793127457	DNOZIDZMHYBKSL-PFIYSYJPSA-N	415.494	-0.281	30	20	HBED	
CS(=O)(=O)c1ccc(C(=O)N2[C@H]3CC[C@@H]2C[C@H](NC(=O)C#CC(=O)O)C3)nc1	1794749553	OUBKMRRQIXRSDI-CLLJXQQHSA-N	405.432	-0.175	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nc2ncccn2n1	1796956210	DVJRSLRALPVWOG-LXTVHRRPSA-N	414.466	-0.099	30	20	HBED	
O=C(CN(CCO)CCO)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C#CC1(O)CCCCC1	1798469793	UYQZSAJLVBSTSW-REPLKXPHSA-N	421.538	-0.390	30	20	HBED	
C[C@@H](S)C(=O)Nc1nc2c(s1)C[C@H](NC(=O)c1cc(=O)n3[nH]nnc3n1)CC2	1826017146	AWTAMWIRALOSAN-RNFRBKRXSA-N	420.480	-0.187	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)nc(O)n3)C2)C1	1830056466	ADVBNXSUKWMTDF-SFHVURJKSA-N	405.411	-0.492	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(OC)n(C)n3)C2)C1	1831396560	FOGXRHPWCJYFMP-YWZLYKJASA-N	420.466	-0.463	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc(O)nn3)CCO2)C1	1833827655	HIPIXYDGXQTPOM-LIRRHRJNSA-N	404.423	-0.710	30	20	HBED	
CC(C)c1cc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)no1	1834500337	NPCCGBGLBBEAHU-IBGZPJMESA-N	405.407	-0.044	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1837375585	SOTNRWGPRGKUEC-MGPUTAFESA-N	406.483	-0.436	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)n[nH]3)C2)C1	1837563483	YXEBQLZAPMQTJA-SVRLSDIQSA-N	417.422	-0.103	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1838738972	GZRGBALOTMGVTN-JXFKEZNVSA-N	415.450	-0.423	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cccn3)C2)C1	1839174454	CZIBSEVSLRBGTJ-FQEVSTJZSA-N	420.466	-0.151	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CNC(=O)C3)CCO2)C1	1839873408	WCALNOMQWNPKDW-VCBZYWHSSA-N	410.471	-0.620	30	20	HBED	
COc1ccc(CC(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@H](C)O)CCO3)c(C#N)c1	1840026789	VSYLIHNWFWHKTG-YCRPNKLZSA-N	417.462	-0.053	30	20	HBED	
CN(C)c1cncc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)c1	1840041141	UIAZBFHNBKICPO-FQEVSTJZSA-N	416.434	-0.694	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](C)n3cnnn3)CCO2)C1	1840477358	KGVRYSSGHFITNG-ZRGWGRIASA-N	422.486	-0.736	30	20	HBED	
COc1cccc(C=c2sc(=C(C#N)C(=O)NC[C@H]3CCCO3)n(C)c2=O)n1	479369918	DYWXWGULQNLQNQ-CYBMUJFWSA-N	400.460	-0.351	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@H]3CC(=O)N4CCCC[C@H]34)CC2)c1C#N	502252817	IRCCWEOAMFFKDI-JKSUJKDBSA-N	413.482	-0.482	30	20	HBED	
CS(=O)(=O)c1ccc(S(=O)(=O)NCC(=O)NCC#N)c(Br)c1	511033496	VAEZVPDUQGOXKP-UHFFFAOYSA-N	410.271	-0.229	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN(CC(=O)N3CCCC3)CC2)CC1	512400365	PPCXXOAFCZPAHT-IBGZPJMESA-N	404.559	-0.081	30	20	HBED	
N#Cc1cccc(N2CCN(C(=O)C(=O)Nc3cnn(CC(=O)NC4CC4)c3)CC2)n1	546200632	VHSXCYBXYDFPID-UHFFFAOYSA-N	422.449	-0.284	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCc2ccc3c(c2)OCO3)CC1	570297432	ZTWJWGJQLQGZID-UHFFFAOYSA-N	402.451	-0.480	30	20	HBED	
C[C@H](NC(=O)C(=O)NCCNS(=O)(=O)Cc1ccon1)c1ccc(C#N)cc1	577754221	YPMQYTKRXRLCHJ-LBPRGKRZSA-N	405.436	-0.041	30	20	HBED	
Cc1onc(N)c1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	583230933	FTERJQDYOQPTDI-UHFFFAOYSA-N	411.465	0.132	30	20	HBED	
CS(=O)(=O)N1CCN(CCNC(=O)C(=O)Nc2ccc(C#N)cc2Cl)CC1	610869817	IKBUKULKXIOFOJ-UHFFFAOYSA-N	413.887	-0.156	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cccc(S(=O)(=O)NCCOC)c2)CC1	728536207	OQNWQXQCWFUTJI-UHFFFAOYSA-N	422.507	-0.882	30	20	HBED	
CC[C@H](C)NC(=O)CN1CCN(C(=O)NCCN/C(O)=C2/N=CC=CC2=O)CC1	732467551	ZJNHVBLBECSUSV-DNZUHHBVSA-N	406.487	-0.245	30	20	HBED	
O=C(CCCCC/N=C1/NS(=O)(=O)c2ccccc21)NCCN1C(=O)CNC1=O	733270366	FJWZADWPYYOHFC-UHFFFAOYSA-N	421.479	-0.047	30	20	HBED	
CCn1c(=C(C#N)C(=O)N2CCCC2)sc(=Cc2cnn(CCOC)c2)c1=O	743727806	VQUKOZZHWPWDLR-UHFFFAOYSA-N	401.492	-0.102	30	20	HBED	
CC(=NNC1=NC(=O)C(=O)N1)c1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1	765593759	JOHGNXVMMQPKQE-UHFFFAOYSA-N	421.435	-0.502	30	20	HBED	
CCOC(=O)CON=C(C(=O)N[C@H]1CCc2nc(COC)nn2C1)c1cc[nH]n1	772357298	PRJDMRUFOHGTPG-NSHDSACASA-N	405.415	-0.437	30	20	HBED	
C#CCN(C)CCCNC(=O)C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1	815860725	XVHSMSOMBZTIFN-UHFFFAOYSA-N	415.494	-0.033	30	20	HBED	
Cn1c(=O)c2cc(NC(=O)C(=O)NCCNc3ccc(C#N)cn3)cnc2n(C)c1=O	918265163	SNFHMSYIYWNPHI-UHFFFAOYSA-N	422.405	-0.934	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2scnc2C(=O)OC)CC1	1323955255	OXZTZAYOVYIXBF-UHFFFAOYSA-N	400.482	-0.625	30	20	HBED	
CCn1cnnc1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@](F)(C#N)C1	1547628768	OXQPOZNZDVVUNP-XHDPSFHLSA-N	411.467	-0.010	30	20	HBED	
CCOC(=O)C1(C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)C#CC(=O)O)C3)CC1	1781627348	VDLNCKRIDVIHAS-AUUYWEPGSA-N	406.435	-0.068	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1784119325	VWXIVTNDEPIZCG-LIRRHRJNSA-N	406.439	-0.458	30	20	HBED	
N#CC1(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2n[nH]c3c2CS(=O)(=O)C3)CC1	1795931697	HIHJDPTUUHHYIB-GNXNZQSNSA-N	419.463	-0.655	30	20	HBED	
CC(=O)N(C)[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797741970	ADOMUJDEMTYSBE-BDNCECSWSA-N	407.515	-0.086	30	20	HBED	
CN(CC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)C#CC1(O)CCCCC1)C2)C(=O)C(=O)O	1801329200	SBYNXPGBMSDKJX-MUJYYYPQSA-N	419.478	-0.134	30	20	HBED	
C#CCCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(=O)n3[nH]nnc3n1)CC2	1828091734	QLTZIPSJNDIZPS-VIFPVBQESA-N	412.435	-0.092	30	20	HBED	
C[C@@H](CS(C)(=O)=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1831456394	JITJKBBDUWYFDN-KSSFIOAISA-N	413.496	-0.573	30	20	HBED	
C#CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)C[C@H](NC)C(=O)O)CC2)CC1	1833464850	XTLRRRLEQAXKKH-QAPCUYQASA-N	422.526	-0.341	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1834717222	RRKRSNHSQUNJEU-UHFFFAOYSA-N	417.510	-0.072	30	20	HBED	
C/C(=C/C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2)C(=O)O	1835680227	FOAAAHBPMNAELL-UMDONVSZSA-N	422.482	-0.244	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837440712	VEYATNHBZKIEJG-OGTJOQQYSA-N	420.510	-0.047	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837445289	OHFBROHCZOCRAE-VPCWJJEPSA-N	409.487	-0.951	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)N1CCN(C)CC1)CCO2	1839104667	IOISMIKLRNTGHC-KNQAVFIVSA-N	420.554	-0.118	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cncn3C)C2)C1	1839174169	JVHSRPGNDWQQIH-HXUWFJFHSA-N	420.466	-0.001	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC[C@@H](CS(N)(=O)=O)C1	481769996	WBBZVFSPCVBTKY-TZMCWYRMSA-N	414.509	-0.248	30	20	HBED	
CC1(C)CNC(=O)CN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	502503722	XBIGOTXYVDINFD-UHFFFAOYSA-N	419.507	-0.398	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NC[C@H]2C[C@H](O)CN2Cc2ccccc2)C1=O	535629151	UJWQQSVJFYGTDF-CVEARBPZSA-N	400.435	-0.285	30	20	HBED	
C=C(C)[C@H]1OCC[C@H]1CNC(=O)C(=O)NCCN1CCN(c2ncccn2)CC1	556193879	MMHPAICVGWANJU-DLBZAZTESA-N	402.499	-0.188	30	20	HBED	
C[S@](=O)C1(CNC(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1	563837370	VOHDGFMHUYFCFB-HBIPHATFSA-N	402.476	-0.197	30	20	HBED	
CN(C)S(=O)(=O)CCNC(=O)C(=O)Nc1ccn(-c2ccc(Cl)cc2C#N)n1	565275421	IPVZYUPRJHJPHF-UHFFFAOYSA-N	424.870	0.343	30	20	HBED	
N#Cc1ncn(-c2ccccc2NC(=O)C(=O)N2CCC[C@H]2CS(N)(=O)=O)n1	584024732	VPEDXIAMSZJCHX-NSHDSACASA-N	403.424	-0.643	30	20	HBED	
N#Cc1ncn(CCNC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)n1	588021256	KPBXTEZDOVRFQT-JSGCOSHPSA-N	424.870	-0.257	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN([C@H](C)C(=O)N(C)CCC#N)CC2)C[C@@H](C)O1	603581382	WNQPSTNIUBDODK-OWCLPIDISA-N	401.533	-0.281	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2ccc(S(=O)(=O)N3CCCC3)o2)c1=O	643094980	RLRFJFBECMCXFT-UHFFFAOYSA-N	422.463	-0.031	30	20	HBED	
CC(C)(C)n1cc(C=c2sc(=C(C#N)C#N)n(CCNS(C)(=O)=O)c2=O)cn1	727165226	XRZMHVNASKKMHE-UHFFFAOYSA-N	420.520	-0.563	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cc(S(=O)(=O)N(C)C)oc2C)CC1	753297772	DWGYSSWYLKVLKI-UHFFFAOYSA-N	410.496	-0.264	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2c[nH]c(C(=O)OC)c2)c(=O)n1C1CC1	753357593	IGEBNSVUNFSOSQ-UHFFFAOYSA-N	416.459	-0.375	30	20	HBED	
C=CCNC(=O)NC(=O)COC(=O)CCC(=O)N1CCN(c2ncccn2)CC1	767552958	NJRSNPSCJGHJQZ-UHFFFAOYSA-N	404.427	-0.540	30	20	HBED	
Cn1cc2cnn(CN3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)c(=O)c2n1	776750798	CITNJNBDWXFHKV-UHFFFAOYSA-N	413.463	-0.034	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)C(=O)Nc1ccccc1C(=O)N1CCN(C)CC1	783346533	FHMBTCUPTMOYIM-UHFFFAOYSA-N	422.507	-0.270	30	20	HBED	
CNC(=O)Cc1noc(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1	1253404554	YDFZTKDGTZURGC-UHFFFAOYSA-N	404.452	-0.264	30	20	HBED	
N#Cc1cccc(NC(=O)CN2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)c1	1319609298	WRPAURGKLVCNJX-QGZVFWFLSA-N	419.507	-0.582	30	20	HBED	
CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1	1503261570	YJOHBPAAELCMPA-QWHCGFSZSA-N	417.513	-0.656	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H]2CCCCS2(=O)=O)CCO1	1555993189	KKYCBSBVDULWDV-MCIONIFRSA-N	408.484	-0.075	30	20	HBED	
CCN1CCC[C@@H]1CN1C[C@H](C(=O)NCCn2cc(C#N)c(O)nc2=O)CC1=O	1557601734	XYAGKTDRVSBWAG-UKRRQHHQSA-N	402.455	-0.730	30	20	HBED	
C[C@H](CC#N)N(C)c1nnc(CN2CCCC2=O)n1C[C@@]1(O)CCS(=O)(=O)C1	1751097769	RWYCLHBDYNLXOR-DYVFJYSZSA-N	410.500	-0.312	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)CCc3nc(N)n[nH]3)CCO2)C1	1778974420	YXQTZESMOZOVGO-YJYMSZOUSA-N	406.487	-0.278	30	20	HBED	
O=C1NC[C@@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)/C=N/O[C@H]4CCCCO4)C[C@@H]32)O1	1784579267	UAKUHSCUBOEVME-SFAFVFCJSA-N	424.454	-0.397	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ccc4c(n3)OCCO4)C[C@@H]21	1791075679	LJVQRYNZTZOTAM-XEZPLFJOSA-N	415.402	-0.466	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCc1ncc[nH]1)C2	1792491273	GHJUNKTZGPESKT-CXMDPZGFSA-N	401.467	-0.210	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1ccnn1	1795893625	GQKQFRFBBLNWNO-CWPLJXCYSA-N	410.434	-0.182	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCc1nc(N)n[nH]1)C2	1799304177	TWOQSLQACHNCGW-FVCICTRLSA-N	420.470	-0.582	30	20	HBED	
CNC(=O)CC(=O)N1CCOC[C@]2(C1)CN(C(=O)Cc1ccc(C#N)cc1)CCO2	1829898465	HDXFQHLYVQLZTL-NRFANRHFSA-N	414.462	-0.307	30	20	HBED	
C[C@@H](CC(N)=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1831604219	LGLFLBZXDOCHKF-YPPIZSGTSA-N	423.514	-0.574	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccc[n+]([O-])c3)CCO2)C1	1833271106	XBXLYAHQQNWPLS-OXQOHEQNSA-N	405.451	-0.019	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@@]2(C1)CN(C(=O)c1cccc(=O)n1O)CCO2	1833469946	OGIMRDNFANROKO-HXUWFJFHSA-N	401.419	-0.431	30	20	HBED	
Cn1cnc(C(=O)N2CCO[C@]3(COCCN(C(=O)Cc4ccc(C#N)cc4)C3)C2)n1	1833875214	DCPYJWQIEGUNTI-NRFANRHFSA-N	424.461	-0.001	30	20	HBED	
N#CCC(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)c3cccnc3)C2)C1	1834756412	WHQCCPDDNRSNDX-IBGZPJMESA-N	401.423	-0.819	30	20	HBED	
N#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cnncc3C(=O)O)C2)C1	1835359891	NMKQDWCOMUEUGC-GOSISDBHSA-N	403.395	-0.451	30	20	HBED	
Cn1ccc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)c4cc(C#N)c[nH]4)C3)C2)n1	1836061879	CMLOVOYDDIEXBJ-FQEVSTJZSA-N	412.450	-0.067	30	20	HBED	
O=C1CC[C@@H](C(=O)N2CCOC[C@@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)N1	1837441978	KBJBBFWLWRBTRE-YYSLLMGBSA-N	421.498	-0.807	30	20	HBED	
CNC(=O)CC(=O)N1CCOC[C@@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1	1837487155	XZKJLRLZCWIYAU-OAQYLSRUSA-N	421.494	-0.723	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC(=O)NCc2cccs2)c1=O	24417636	HCFYYWGVIZGZRL-UHFFFAOYSA-N	405.436	-0.369	30	20	HBED	
C=C(C)[C@H]1OCC[C@H]1CNC(=O)C(=O)Nc1ccn(CC(=O)N2CCOCC2)n1	437038587	PMFHTAHPZJRDSA-WMLDXEAASA-N	405.455	-0.222	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N(C)CCOc2ccc(S(N)(=O)=O)cc2)C1=O	481165324	LCWVKJSJCHRGAS-UHFFFAOYSA-N	424.435	-0.852	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)CC1	491043745	BRDNMXNXWNGWKC-CYBMUJFWSA-N	415.450	-0.209	30	20	HBED	
N#Cc1ccc(NC(=O)[C@H]2CSCN2C(=O)Cn2cc(S(N)(=O)=O)cn2)cc1	539517804	OVSCABVKLIKJMV-CQSZACIVSA-N	420.476	-0.058	30	20	HBED	
C=CCNC(=O)CNC(=O)CNC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1	540798989	ZOPPUAPRNMQNPN-UHFFFAOYSA-N	410.496	-0.135	30	20	HBED	
C[C@H](CNC(=O)C(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O)S(C)(=O)=O	566991876	KRNQFZTXDGECMV-IUODEOHRSA-N	406.464	-0.281	30	20	HBED	
C=C(C)Cn1c([C@H]2CCOC2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1	577532142	QBBFFEPOOIQCQY-AWEZNQCLSA-N	416.486	-0.175	30	20	HBED	
Cc1nsc(N2CCN(S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)CC2)c1C#N	583964058	QBCPNVCXMZVOOW-UHFFFAOYSA-N	410.481	-0.769	30	20	HBED	
Cn1cc(S(=O)(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)c(=O)n(C)c1=O	603592479	QMJMTVCGHIFGSY-UHFFFAOYSA-N	420.451	-0.668	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)N=c1nc(CS(C)(=O)=O)[nH]o1	613210674	MQXWWLXCJVDIKI-JTQLQIEISA-N	406.428	-0.560	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)O[C@@H](C(N)=O)c2ccc(C#N)cc2)n(C)c1=O	734566871	HJYQSGLCFKAITB-OAHLLOKOSA-N	410.390	-0.535	30	20	HBED	
CCO[C@@H]1CC(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[C@H]1Oc1ccccc1	774394962	OFLQEPKSSYFEGE-GDBMZVCRSA-N	422.463	-0.025	30	20	HBED	
C#CCC[C@H](O)CNC(=O)C(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)COC)cc1	799284735	NFAJWBUQNOQIOI-ZFWWWQNUSA-N	411.480	-0.171	30	20	HBED	
C#CCCS(=O)(=O)N1CC(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1	808300264	DSGOSBDHKXFBEH-UHFFFAOYSA-N	421.541	-0.094	30	20	HBED	
CNC(=O)CN(C)C(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1	918428627	XETDXLMASGIQNL-ZHZULCJRSA-N	409.468	-0.358	30	20	HBED	
CS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)NCC(=O)NCC#N)CC2)c1	1323413671	MHMHKPBMPPIXGX-UHFFFAOYSA-N	407.452	-0.803	30	20	HBED	
Cc1ccn2c(=O)c(C(=O)N3CC[C@]4(CN(C(=O)C#CC(=O)O)CCO4)C3)cnc2c1	1777997224	RICJDOISAIHAFH-NRFANRHFSA-N	424.413	-0.466	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)n3cncn3)[C@H]2C1	1791609933	NIXSXALSZLBJHL-WMMAEVBNSA-N	416.482	-0.323	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCSCC1	1792465260	UAVDXPKFQFDNMI-FBMORMATSA-N	422.551	-0.517	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C(=O)O)ncn1)C2	1793340941	UFPQZTMJXFZKSE-JFILPPLUSA-N	402.407	-0.584	30	20	HBED	
N#Cc1cccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CN2CC(=O)NC2=O)c1	1793834609	AJRHXMJOPJQVMO-JLVBRIDZSA-N	411.418	-0.687	30	20	HBED	
CC(=O)NCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1800540150	BXDKNKOOVJCKNA-UJMKQVNYSA-N	410.471	-0.369	30	20	HBED	
C[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(=O)nc3cccnn13)C2	1800986470	VMZUFTBZEDCIOM-OVZMXSCWSA-N	403.464	-0.389	30	20	HBED	
O=C1C[C@@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/N2CCCCC2)C3)CCN1	1801067085	LMGGPBIVFHEBQP-GDUTZYDTSA-N	405.499	-0.426	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@H](CNC(=O)CSCC(=O)O)[C@@H]1c1cccnc1	1813088651	JUUNJDANCWIMNZ-UGSOOPFHSA-N	405.432	-0.007	30	20	HBED	
Cn1cnc(C(=O)N2CCOC[C@@]3(CN(C(=O)Cc4ccc(C#N)cc4)CCO3)C2)n1	1829900370	CBFQHSJBMXAYQC-OAQYLSRUSA-N	424.461	-0.001	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)Cn3cncn3)C2)C1	1831397149	UUJMYSVQSCATGG-SQGPQFPESA-N	419.482	-0.591	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccnnc3O)C2)C1	1831433105	PPKVFOQKASMDMZ-AUUYWEPGSA-N	406.439	-0.157	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(CO)on3)C2)C1	1831433554	WFVQBQWBGUBLTB-AUUYWEPGSA-N	409.439	-0.172	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)[C@@H]3C[C@H](O)CN3)CC2)CC1	1836358900	GYDHPRNMSKDFCH-SNRMKQJTSA-N	408.543	-0.128	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CC(=O)NC3=O)C2)C1	1839839005	USVBGXAMXATOHL-LIRRHRJNSA-N	408.455	-0.793	30	20	HBED	
C=CCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](COC(C)=O)OC(C)=O)C2)C1	1840173652	KXKQZKPDTWLEIB-APWZRJJASA-N	412.439	-0.486	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)C[C@H](NC)C(=O)O)C2)C1	1840292486	TUXGOBLVTANESL-JXFKEZNVSA-N	409.483	-0.301	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)N3CCN(C)CC3)C2)C1	1840843548	UPHGXZOIHBUIPU-GHTZIAJQSA-N	406.527	-0.508	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@H]2CCN(Cc3ccccc3)C[C@H]2CO)C1=O	535631372	LNOAZLGWXJEQKP-IRXDYDNUSA-N	414.462	-0.038	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCC[C@H]([S@](=O)CC)C2)CC1	563747406	BWLCEEKMVHLOTQ-YZCUQEPOSA-N	412.556	-0.371	30	20	HBED	
N#Cc1ccc(NC(=O)C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1F	572415446	RJCHKVGHAFJTJT-UHFFFAOYSA-N	417.397	-0.835	30	20	HBED	
COCCN1CCCN(C(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)CC1=O	573256856	DVCFXAYUJJHJPA-UHFFFAOYSA-N	411.422	-0.215	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1-c1ccc(C(N)=O)cc1	584104154	XOQJNVMAAUCBTC-UHFFFAOYSA-N	422.470	-0.711	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCc2cccnc2N2CCN(C)CC2)C1=O	623229421	PZPXVMWSFBDNHB-UHFFFAOYSA-N	400.439	-0.574	30	20	HBED	
O=C(NCCN/C(O)=C1\N=CC=CC1=O)NCCNS(=O)(=O)c1ccccc1	732443712	CMRGMKZSTKCTHP-FOCLMDBBSA-N	407.452	-0.210	30	20	HBED	
CC1CCC2(CC1)NC(=O)N(CC(=O)[C@@H](C#N)C(=O)N1CCS(=O)(=O)CC1)C2=O	732909376	AISRHHPJNLRNTH-YNAXMUEKSA-N	424.479	-0.547	30	20	HBED	
C[C@H](NC(=O)COC(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N(C)C	745496433	MMZYSGMWUHFXPM-NEPJUHHUSA-N	424.479	-0.360	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)NC(=O)CCc2c(C)nc(O)c(C#N)c2C)CC1	813946771	LEQVWWNREJFHNA-UHFFFAOYSA-N	409.468	-0.267	30	20	HBED	
CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccncc2)c(=O)n1CCOC	916200934	WDTFQXYFTOTTBW-UHFFFAOYSA-N	416.503	-0.003	30	20	HBED	
N#Cc1ccc(N2C[C@@H](C(=O)NCCC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2=O)cc1	1318158896	WQYOTIQJOIJCJT-LSDHHAIUSA-N	418.475	-0.279	30	20	HBED	
C[C@@H](CC(=O)N1CC(NS(C)(=O)=O)C1)/N=C1/NS(=O)(=O)c2ccccc21	1470209254	YNPOEXUAMZXOKY-JTQLQIEISA-N	400.482	-0.736	30	20	HBED	
CNC(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1769334535	YDGAFCFFMNEMPQ-HIFRSBDPSA-N	421.527	-0.507	30	20	HBED	
C#CC(=O)N1CC[C@]2(C1)CN(C(=O)c1cccc(N3CCCNC(=O)C3)n1)CCO2	1783048083	OYSSJJCRBXSVCI-NRFANRHFSA-N	411.462	-0.515	30	20	HBED	
COC(=O)[C@@H]1CCC[C@@H](C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)C1	1783567558	RZXWEHIUJGSDTR-STXHMFSFSA-N	406.435	-0.116	30	20	HBED	
N=C1NCCN1CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#Cc3ccccc3)C[C@@H]21	1786839031	PUFMNSCLVHCWEY-FHWLQOOXSA-N	409.490	-0.142	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCOCC3)C[C@@H]21	1789890199	CZAJOJLAFBQWMM-BZSNNMDCSA-N	423.510	-0.192	30	20	HBED	
CC(C)[C@@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN(C)C(=O)C(=O)O)C2	1793386353	KQIVVKAZMVSKLA-ZMJPVWNMSA-N	401.485	-0.927	30	20	HBED	
N#CCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CCc2nc(O)nc(O)c2C1	1794108277	DIDOHRXYDFMAGA-OVZMXSCWSA-N	401.423	-0.504	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1CCOCC1)C2	1799303806	AWGLFLADIYEMNC-XEMDLRDOSA-N	423.510	-0.192	30	20	HBED	
O=C(O)C#CC(=O)NC[C@H]1CCN(C(=O)c2cnc(O)nc2O)[C@@H]1c1cccnc1	1812878834	MIFQSTUYBHITAD-MLGOLLRUSA-N	411.374	-0.310	30	20	HBED	
CN1CCN(CC(=O)Nc2nc3c(s2)C[C@@H](NC(=O)C#CC(=O)O)CC3)CC1	1818804920	JEWZAAWOBNHUGO-LBPRGKRZSA-N	405.480	-0.610	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCN(C)C)CCO2	1835382270	OGVQESQDLFVEDN-KKHYBRAUSA-N	408.499	-0.747	30	20	HBED	
N#CCc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)COCCO)C3)C2)cc1	1839363690	PTEHWCQZXMAGDP-NRFANRHFSA-N	417.462	-0.168	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3noc4c3CCCC4)C2)C1	1840041683	BTTPXSOSBUBPIQ-FQEVSTJZSA-N	417.418	-0.289	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)N3CCN(C)CC3)C2)C1	1840843553	UPHGXZOIHBUIPU-WIYYLYMNSA-N	406.527	-0.508	30	20	HBED	
C[C@H](NS(=O)(=O)c1cnn(C)c1)C(=O)N1CCN(c2nccnc2C#N)C[C@H]1C	465191097	JRVCMVKOAXCUPA-OLZOCXBDSA-N	418.483	-0.514	30	20	HBED	
C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)CCNS(=O)(=O)c1ccccc1	476999856	IJPWHGFVTLBLEE-CQSZACIVSA-N	422.550	-0.030	30	20	HBED	
CN(C[C@@H](O)CN1CCOCC1)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	478534464	JRAFPNSDJPXRTN-MRXNPFEDSA-N	410.496	-0.356	30	20	HBED	
Cn1c(=O)c2cc(C(=O)N3CCN(c4ccc(C#N)cn4)CC3)cnc2n(C)c1=O	490768152	JQOXUBGHXQCFAM-UHFFFAOYSA-N	405.418	-0.139	30	20	HBED	
COc1cc(C#N)ccc1CN1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	501230064	UVFSLIKIJYKVTC-QGZVFWFLSA-N	406.508	-0.012	30	20	HBED	
COc1ccc(CC(=O)N2CC(O)(CC#N)C2)cc1S(=O)(=O)N1CCOCC1	506378901	QSRVDDUMHQDGEK-UHFFFAOYSA-N	409.464	-0.254	30	20	HBED	
C=CCN(C(=O)CCN1CCN(C(=O)[C@@H]2CCCO2)CC1)[C@H]1CCS(=O)(=O)C1	518925944	PLHWMGHTKIBEBY-IRXDYDNUSA-N	413.540	-0.099	30	20	HBED	
CC[C@H](C)C(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CC(=O)N(C)C	726578138	WBLYSXOTFJWWTN-LBPRGKRZSA-N	401.492	-0.150	30	20	HBED	
CCNC(=O)CN1CCN(C(=O)C[C@@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1	742520234	ZDLZRSPOSPZGHR-CQSZACIVSA-N	421.523	-0.216	30	20	HBED	
C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)Cn2ccc(=O)n(C)c2=O)c1	749505434	UCOXQQHPXAVEDV-UHFFFAOYSA-N	410.430	-0.580	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2c(C)nn(C)c2C)c(=O)n1CCOC	838208151	HTNGQUGPPCTZHK-UHFFFAOYSA-N	403.508	-0.064	30	20	HBED	
C#CCNC(=O)[C@@H](C)N1CCNC(=O)CCN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)CC1	1131369666	SGNHRJVVZIIKSA-PITCONLNSA-N	402.495	-0.802	30	20	HBED	
C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(C#N)CC2)n1CCS(C)(=O)=O	1360671969	KBUMAAAMYKRLMZ-LLVKDONJSA-N	404.518	-0.327	30	20	HBED	
CS(=O)(=O)N1CC[C@H](Cn2c([C@@H]3CCC(=O)N3)nnc2N2CCO[C@@H](C#N)C2)C1	1519531669	UFVSYLGFCDNJMC-IHRRRGAJSA-N	423.499	-0.761	30	20	HBED	
N#C[C@@]1(F)CCN(c2nnc([C@H]3CCC(=O)N3)n2CCN2CCCS2(=O)=O)C1	1771529969	YAVPLUHMRRSUID-WBMJQRKESA-N	411.463	-0.293	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1CCO[C@]2(CCN(C(=O)CN(CCO)CCO)C2)C1	1783258731	PTHMCJCMQAWHSM-NQIIRXRSSA-N	409.527	-0.129	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cnc(O)[nH]3)C[C@@H]21	1786859194	VLKAHVUDXFXSMK-YDHLFZDLSA-N	404.471	-0.010	30	20	HBED	
N#CC1(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)[C@H](O)N4CCOCC4)[C@H]3C2)CCC1	1788653880	BGCGXFQDZGEIHT-OVWQWFNUSA-N	406.483	-0.689	30	20	HBED	
CSCC[C@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795602352	KHEQOGNUPFXVGC-FZKCQIBNSA-N	412.556	-0.028	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CCCC1=O)C2	1797783247	KFXBJAMQKRPSLH-UPHUGPLXSA-N	417.506	-0.103	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C#N)c[nH]1	1798690641	HOFNSPSBRMRHRF-OEYIWLLWSA-N	423.495	-0.583	30	20	HBED	
CCS(=O)(=O)CC(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1803517205	CVWDLNSRKMZCAU-RDTXWAMCSA-N	407.448	-0.390	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3nccnc3C)C2)C1	1831397417	XUYNXGCOPJJQAB-JXFKEZNVSA-N	402.451	-0.107	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cc(O)ncn3)CCO2)C1	1831726924	DQOYOHXBDWTGTG-LIRRHRJNSA-N	404.423	-0.710	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cccnc1CS(C)(=O)=O)CCO2	1833565527	OBGYOOCTUHWHKK-IBGZPJMESA-N	421.475	-0.671	30	20	HBED	
N#CC1(C(=O)N2CCC(N3CCC(NC(=O)C[C@@H]4NC(=O)NC4=O)CC3)CC2)CC1	1833761133	LGXWOVYZMSGQOJ-HNNXBMFYSA-N	416.482	-0.540	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)CCN4CCOCC4)CCO3)C2)CCC1	1835448744	NUSYVLAYUBBYEQ-NRFANRHFSA-N	420.510	-0.141	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(CN(C(=O)CSC(=N)N)CCO3)C2)c1	1835514563	PKLOGUJJAPMENA-KRWDZBQOSA-N	406.468	-0.417	30	20	HBED	
CC(=O)NCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1838740473	MPDWXFVYYRHANC-LJQANCHMSA-N	403.439	-0.517	30	20	HBED	
C[C@@H](C(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1)n1cncn1	1838773888	BUZJBDFEAFSDCT-AWEZNQCLSA-N	403.439	-0.074	30	20	HBED	
Cc1ccc(O)c(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1	1838894171	GWEJULJTFRTYNL-HXUWFJFHSA-N	402.403	-0.141	30	20	HBED	
CN(CC(=O)N1CC2(CCCN2C(=O)C#CC2(O)CCCCC2)C1)C(=O)C(=O)O	1844283730	LZRWTTDKHLKTNB-UHFFFAOYSA-N	405.451	-0.569	30	20	HBED	
CC(C)[C@@H](CN(C)S(=O)(=O)N(C)CCC#N)NS(=O)(=O)N(C)CCC#N	486617714	TWGHMBKKTWOJNI-CQSZACIVSA-N	408.550	-0.287	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)NC[C@H]1CCCN1S(C)(=O)=O	510326655	WSSBRPNNFFLKJK-ZIAGYGMSSA-N	407.500	-0.008	30	20	HBED	
Cn1c(NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c(=O)n(C)c1=O	519175400	SHOXSFODIOGQMG-UHFFFAOYSA-N	408.396	-0.746	30	20	HBED	
Cc1c(NC(=O)C(=O)N(CCC#N)CCN2CCOCC2)cccc1-n1cnnn1	527335519	RBCYIZYJGMQSRD-UHFFFAOYSA-N	412.454	-0.016	30	20	HBED	
C=CCNC(=O)CNC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	539655478	YUVLTKLPWJXHBF-UHFFFAOYSA-N	411.440	-0.087	30	20	HBED	
CC(C)[C@@H](CNC(=O)C(=O)N(C)CCCc1[nH]nc(N)c1C#N)N1CCN(C)CC1	559611873	DUMQBQQEVYFPGF-QGZVFWFLSA-N	418.546	-0.357	30	20	HBED	
C[C@H]1CCCCN1C(=O)CN1CCN(C(=O)C(=O)NC2CCN(CC#N)CC2)CC1	588125026	UDNCGJBLPZJQMW-KRWDZBQOSA-N	418.542	-0.364	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC2=C(C(=O)OCC)[C@@H](C)NC(=O)N2)C1=O	726042575	KFWUPZYLEFCGQH-SECBINFHSA-N	408.367	-0.975	30	20	HBED	
CCOCCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cnn(CC)c2)c1=O	732562759	JCRQYUOPRPHEBD-UHFFFAOYSA-N	419.507	-0.572	30	20	HBED	
C#CCN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)CC1	733161325	NEVUIXQEVDELPS-UHFFFAOYSA-N	418.519	-0.070	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)COC(=O)C(C)(C)NS(C)(=O)=O)CC2)o1	751694871	GDPBRQGOGSPQRT-UHFFFAOYSA-N	413.456	-0.626	30	20	HBED	
CNC(=O)[C@@H](C)NC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1	752139250	VOKBSBNILQSAHU-PZWTZLACSA-N	409.468	-0.311	30	20	HBED	
CNC(=O)[C@H](C#N)C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	766262480	WVLAQALIMTYAHC-OAHLLOKOSA-N	424.454	-0.106	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](C)O	783619008	ZCQAAUVRAYSDFS-DZGCQCFKSA-N	404.510	-0.260	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)N[C@H]2CNC(=O)C2)c1	784868734	OFSOMZXERLGUHQ-ZEFYERGUSA-N	407.452	-0.557	30	20	HBED	
COC[C@@H](CO)NC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1	797372036	ROTOLDCLICFMHT-KCMXIOEKSA-N	412.468	-0.439	30	20	HBED	
CN(CCNC(=O)C(=O)Nc1cnn(CC#N)c1)S(=O)(=O)c1ccc(F)cc1	798059353	WQVPDQZLWFJXGM-UHFFFAOYSA-N	408.415	-0.079	30	20	HBED	
C#C[C@H](NC(=O)C(=O)NC1CN(c2ccc(C(=O)OCC)cn2)C1)[C@@H]1CCCO1	809301038	BHJOBTSDSUUXSH-HOTGVXAUSA-N	400.435	-0.140	30	20	HBED	
CN(C)CC(=O)N1CCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CC1	920446466	UZXDWKUTBKIVRT-UHFFFAOYSA-N	421.523	-0.262	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(c3nccnc3C#N)C[C@@H]2C)n1C	1117658985	YCNVTCLWZXBKCV-RYUDHWBXSA-N	405.488	-0.198	30	20	HBED	
N#Cc1cccc(-c2nnc(CN3CCN([C@H]4CS(=O)(=O)C[C@H]4O)CC3)o2)c1	1324644776	OYLXMUAQFOWNJK-JKSUJKDBSA-N	403.464	-0.116	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)N1CC[C@@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1779178069	ZVWAGWYFNFMEEG-VBKZILBWSA-N	412.450	-0.271	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CCc2nc(N)n[nH]2)C1	1779238714	CJTANXYTYWEBNR-STXHMFSFSA-N	418.498	-0.128	30	20	HBED	
Cn1ccc2c(O)ncc(C(=O)N3CC[C@]4(CN(C(=O)C#CC(=O)O)CCO4)C3)c21	1779979579	JBLYSWUNUFZMBE-FQEVSTJZSA-N	412.402	-0.190	30	20	HBED	
C[C@@H](NC=O)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C(C)(C)NCCC#N)C2	1780722722	TXCYWJKOMYIHCB-JXXFODFXSA-N	407.515	-0.083	30	20	HBED	
COC(=O)[C@@H]1CC=CC[C@H]1C(=O)N1CC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1783856024	AKEQOMPVYDXSHM-STXHMFSFSA-N	404.419	-0.340	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@]2(CN(C(=O)C(O)O)CCO2)C1	1785573214	WLNZLSVWBYXKHY-ORAYPTAESA-N	411.455	-0.956	30	20	HBED	
CC(C)(C)OC(=O)NC1(C(=O)N2CC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)CC1	1785715187	JSHYJTIDSYNTOS-LJQANCHMSA-N	421.450	-0.038	30	20	HBED	
N#CCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc4n(n3)CCCNC4=O)C[C@@H]21	1786367649	VVXQJXCFOREFPS-XEZPLFJOSA-N	400.439	-0.476	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@H]1NC(=O)NC1=O	1793943647	XECDWFSLEATCTM-JRBZFYFNSA-N	404.467	-0.058	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@@H]2CNC(=O)C2)c1	1800523440	ANNCSQHGPGSGEM-GGXPGOJBSA-N	412.446	-0.094	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nc3ccc(F)cn3n1)C2	1800778905	JSJWGYRFLKIJOC-CULMDFNYSA-N	401.354	-0.840	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)S	1800984806	GBCHETVGVAGWQK-DALJILGISA-N	402.469	-0.611	30	20	HBED	
O=C(CN1C(=O)CSC1=S)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1CC1)C2	1802105071	QLZYETDNSYIQCX-FVCICTRLSA-N	407.517	-0.150	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)CNC(=O)C(F)(F)F)CC2	1825674743	NZSAKFXJLYRNIT-ZETCQYMHSA-N	418.353	-0.178	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)COC)C2)C1	1829762886	UYLKWHIJZYXTLL-MARJLNQVSA-N	409.483	-0.416	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCC(=O)NC3)C2)C1	1831387220	FFIMAAYZIAMKOE-JXXFODFXSA-N	407.467	-0.993	30	20	HBED	
C#CCO[C@H](C)C(=O)NC1CCN(C2CCN(C(=O)Cn3nccn3)CC2)CC1	1833466437	DVNHLFJPFZFREB-MRXNPFEDSA-N	402.499	-0.112	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCO[C@]2(COCCN(C(=O)C#Cc3ccccc3)C2)C1	1835252281	CLRBOIWFABTJHX-FQEVSTJZSA-N	420.487	-0.461	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CC(=O)NC3=O)C2)C1	1840291736	CUNOVUIBYUVRHC-FQEVSTJZSA-N	420.466	-0.812	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCN(C)CC3)C2)C1	1840293841	XYKLPFPDGNJSSX-QFIPXVFZSA-N	420.554	-0.116	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC2(CCCN2C(=O)/C=N/O[C@H]2CCCCO2)C1	1844301175	XWQXXLZPNJXVDN-KDARVREZSA-N	412.443	-0.217	30	20	HBED	
CCOC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1	428079377	QBTZUFFFCKSGJG-AVGNSLFASA-N	424.479	-0.202	30	20	HBED	
C=CCN(C[C@@H](O)CN(CC=C)[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	447297197	UVXFEIVSHBWRNU-FVQHAEBGSA-N	406.570	-0.303	30	20	HBED	
Cn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2cccs2)c1=O	480100872	RDTCAXXVBWQOFP-UHFFFAOYSA-N	404.517	-0.540	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@H](S(N)(=O)=O)C1	536360989	TXIGKDFFNKMUNU-FZMZJTMJSA-N	400.482	-0.495	30	20	HBED	
Cc1nc(CN2CCN(C(=O)CNS(=O)(=O)c3ccc(C#N)cc3)CC2)n[nH]1	570133030	GHLBPFQODXQQAF-UHFFFAOYSA-N	403.468	-0.393	30	20	HBED	
Cc1nsc(N2CCN(C(=O)NCCNS(=O)(=O)NC(C)C)CC2)c1C#N	578269760	DTGUMBPPFFUYJI-UHFFFAOYSA-N	415.545	-0.013	30	20	HBED	
CCCCN(C)S(=O)(=O)c1cccc(NC(=O)C(=O)NCC(=O)NCC#N)c1	578287139	XTFKQIGXMRFKMZ-UHFFFAOYSA-N	409.468	-0.198	30	20	HBED	
COC(=O)c1cn([C@H]2CCN(C(=O)CNS(=O)(=O)c3cccc(C#N)c3)C2)nn1	584085085	TUNUIGVGVZWQKO-ZDUSSCGKSA-N	418.435	-0.312	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cccc(CN3C(=O)CNC3=O)c2)CC1	733149270	CVVBWSRNFDQGLC-UHFFFAOYSA-N	411.462	-0.364	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCC[C@@]23NC(=O)NC3=O)c1	744627411	NQDSHBQYFHFZFP-SCLBCKFNSA-N	404.448	-0.294	30	20	HBED	
C=CCNC(=O)NC(=O)COC(=O)[C@@H](C)NS(=O)(=O)c1c(C)nn(C)c1C	745357816	VLYZCOJWLVIGIK-SNVBAGLBSA-N	401.445	-0.741	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NCCOc2ccc(OCC)cc2)CC1	761030061	FBFRCDBDSHHPFX-UHFFFAOYSA-N	424.523	-0.335	30	20	HBED	
CS(=O)(=O)N1CCN(S(=O)(=O)N2CCO[C@@H](c3cccc(C#N)c3)C2)CC1	761328601	AJCYOGXELNCDLU-MRXNPFEDSA-N	414.509	-0.246	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(CC[S@@](C)=O)CC1	765639124	DFNZYSCPFBGVEO-IYJVBRSBSA-N	412.537	-0.252	30	20	HBED	
CN1CCC(N(C)CCN(C)C(=O)C(=O)NCCNc2ncccc2C#N)CC1	787757354	DFIALCSRBGAWSM-UHFFFAOYSA-N	401.515	-0.034	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1CC1([S@](C)=O)CC1	1288869909	LODSRTDGPMNKAK-OCKKGZKQSA-N	416.529	-0.472	30	20	HBED	
CNS(=O)(=O)CCn1c(-c2cccc(C#N)c2)nnc1N1CCN(C)C(=O)C1	1711420648	VKTVWHPPCAISDJ-UHFFFAOYSA-N	403.468	-0.356	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(CCN(C(=O)c3nc4c(=O)[nH]c5ccccc5n4n3)C2)C1	1778057521	ZASIJDHPPOEXDR-FQEVSTJZSA-N	406.402	-0.353	30	20	HBED	
N#Cc1ccc(C(=O)N2CC[C@@]3(CN(C(=O)C[C@@H]4NC(=O)NC4=O)CCO3)C2)cc1	1780692987	NCOCFWIDQQJALA-MGPUTAFESA-N	411.418	-0.400	30	20	HBED	
CC(C)(C)OC(=O)N1CC[C@H]1C(=O)N1CCO[C@]2(CCN(C(=O)C#CC(=O)O)C2)C1	1783558175	PFAYUWSQDZEQPE-XOBRGWDASA-N	421.450	-0.086	30	20	HBED	
N#Cc1cccc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CN4CCNC4=N)C[C@@H]32)c1	1789507972	WUHSFHIVTMKHER-BZSNNMDCSA-N	410.478	-0.008	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CNC(N)=O)[C@H]3C2)c1	1792282742	SPJRHEGBLVXYFZ-JQFCIGGWSA-N	415.450	-0.172	30	20	HBED	
N#CCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCc3nc(O)nc(O)c3C1)C2	1795079338	ZAWQXHOTCBZNFK-OVZMXSCWSA-N	401.423	-0.504	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccnc1C(N)=O)C2	1797706553	GIDBQULNSWBCTA-XRGAULLZSA-N	416.478	-0.043	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COc1ccc(O)nn1	1800207463	VMCUTCLIQZBHHD-FLTUCWPJSA-N	421.454	-0.049	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccc(N3CCCNC(=O)C3)n1)C2	1800451400	ZHOIBVXZHKXZPF-YVWYUNDQSA-N	411.462	-0.756	30	20	HBED	
Cn1ncnc1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COc1ccccc1C#N	1801989928	WHQCHVIFBDWPHW-JLVBRIDZSA-N	410.434	-0.031	30	20	HBED	
CNc1nsnc1C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)S)C2)C1	1829758696	MZCYMDTXTUCLHO-BONVTDFDSA-N	401.514	-0.032	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccccc3=O)C2)C1	1831394003	SXSNNMICWPMODG-LAUBAEHRSA-N	417.462	-0.657	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C3=NN(C)C(=O)CC3)CCO2)C1	1832370120	CYSQIFLFFWJTJN-YWZLYKJASA-N	422.482	-0.358	30	20	HBED	
N#CCC(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)c3cccnc3)C2)C1	1834756414	WHQCCPDDNRSNDX-LJQANCHMSA-N	401.423	-0.819	30	20	HBED	
C[C@H](NC(=O)c1ccccn1)C(=O)N1CCOC[C@]2(CN(C(=O)CC#N)CCO2)C1	1834767449	QTFKTOISACWSHJ-YWZLYKJASA-N	415.450	-0.430	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835339313	MCZMWGJRXSVVIU-XQQSMPNESA-N	402.451	-0.395	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3csnn3)C2)C1	1835674727	FPIAGBNABUCCGE-GOSISDBHSA-N	422.511	-0.110	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)c1ccccn1	1840044001	HHEVGYUXYUBYFI-YWZLYKJASA-N	401.419	-0.271	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CC3)C2)C1	1840178861	UQVSHCGYZDRDHE-MJGOQNOKSA-N	409.439	-0.638	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)C[C@@H](NC)C(=O)O)C2)C1	1840292489	TUXGOBLVTANESL-UZLBHIALSA-N	409.483	-0.301	30	20	HBED	
O=C(/C=C/C(=O)N1CCCC12CN(C(=O)CN(CCO)CCO)C2)c1cccs1	1843419373	YYOXANFWCJVIAQ-SNAWJCMRSA-N	421.519	-0.023	30	20	HBED	
C[C@@H](O)[C@H](NC(=O)c1ccccc1)C(=O)N1CC2(CCCN2C(=O)C#CC(=O)O)C1	1846194636	ZOLDLHIXNYCAGV-KDOFPFPSSA-N	413.430	-0.543	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)N2CCC[C@@H](S(=O)(=O)NC3CCCC3)C2)CCO1	409507792	BBWUFHLSADFWLE-HUUCEWRRSA-N	406.530	-0.218	30	20	HBED	
C=CCNC(=O)c1ccc(NC(=O)C(=O)NCCNS(=O)(=O)NC(C)C)cc1	429940611	ARTAELGSFHWESY-UHFFFAOYSA-N	411.484	-0.511	30	20	HBED	
CC(C)[C@@H](NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCOCC1	583724010	RQAYISIAMFDLBQ-QGZVFWFLSA-N	408.480	-0.164	30	20	HBED	
CS(=O)(=O)N1CCN(CCNS(=O)(=O)Cc2cc(C#N)ccc2F)CC1	611232083	CMRDXRAXMSFDNU-UHFFFAOYSA-N	404.489	-0.306	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(C(=O)C2CCN(S(N)(=O)=O)CC2)[C@@H](C#N)C1	754388357	HRDOMWORVIEZAG-ZDUSSCGKSA-N	401.489	-0.127	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN(CC(=O)Nc2cc(C)on2)CC1)[C@H]1CCCO1	809304314	HQHGELXMOFVLIA-LSDHHAIUSA-N	403.439	-0.637	30	20	HBED	
CCN=c1nc(NCC)n2c(SCC(=O)N[C@H]3CCCN(O)C3=O)n[nH]c2n1	820475940	CWBHHDVXWXZBCH-VIFPVBQESA-N	409.476	-0.607	30	20	HBED	
Cn1ncc2c(N3CCN(C(=O)COC(=O)C4(C#N)CCOCC4)CC3)ncnc21	1116302192	ZEYYURNWZYANQO-UHFFFAOYSA-N	413.438	-0.125	30	20	HBED	
N#Cc1ccc(-c2nnc(CN3CCN([C@H]4CS(=O)(=O)C[C@H]4O)CC3)o2)cc1	1319637304	PRLMPTCVGPTZEX-JKSUJKDBSA-N	403.464	-0.116	30	20	HBED	
N#C[C@H]1CN(C(=O)[C@@H](CC(N)=O)NC(=O)Cc2cccc(F)c2)CCN1C1CC1	1471133924	ZXPFGCIVIBVSIO-DLBZAZTESA-N	401.442	-0.073	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@@](F)(C#N)C2)n1CC1(O)CCOCC1	1723936019	VKXNFJWFZMESHB-SWLSCSKDSA-N	416.479	-0.128	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CC[C@@]2(CN(C(=O)COc3ccccc3C#N)CCO2)C1	1781251926	JXRIKWGNBGSQSF-FOIQADDNSA-N	400.435	-0.099	30	20	HBED	
C[C@H](C(=O)N1CC[C@@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1)n1cnnn1	1784597886	FRGJXTSGMVWMNH-ZUJLDJOKSA-N	401.427	-0.224	30	20	HBED	
CS(=O)(=O)c1ccc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CC#N)C[C@@H]32)nc1	1785708456	JYWIVCPAJGYLDZ-NOLJZWGESA-N	406.464	-0.008	30	20	HBED	
O=C(/C=N/N1CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3cnnn3)C[C@@H]21	1788601604	BPNAWSNVRFYXTQ-HKHUCDFUSA-N	404.475	-0.876	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3nc(O)n4c3CCCC4)C[C@@H]21	1791077298	UUSKQQMTHKYHPL-YDHLFZDLSA-N	416.434	-0.394	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc(O)nc1)C2	1792489817	VVACFJBZZNLKBW-XOGJXXCJSA-N	400.435	-0.151	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COc1ccc(O)nn1)C2	1799397681	UUTGKFKOLMLJKU-FLTUCWPJSA-N	421.454	-0.049	30	20	HBED	
C=C(C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](O)N1CCOCC1)C2)C(F)(F)F	1800551188	LXQUYNGCEIYFNN-XFMPKHEZSA-N	407.389	-0.655	30	20	HBED	
COc1cccc(CCC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)n1	1800773923	WHHCJSLKLWERJI-VTEUUUEMSA-N	401.419	-0.300	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCCCO1)CCO2	1829909531	WJCBTHWPFIIQCH-SXQBJFQMSA-N	421.494	-0.130	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(=O)cco3)C2)C1	1831391965	YKWPEKBMEZRCJY-QRWLVFNGSA-N	404.419	-0.252	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NC(C)=O)C2)C1	1831418883	HEMMLFLKBWYVQK-MGPUTAFESA-N	411.499	-0.051	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)Cn3cncn3)CC2)CC1	1833464623	KTPIVKVZAAHNCC-INIZCTEOSA-N	402.499	-0.112	30	20	HBED	
C[C@@H](S)C(=O)N1CCOC[C@@]2(CN(C(=O)CCN3CCOCC3)CCO2)C1	1835449502	HUYSKDXAEUBYQL-CRAIPNDOSA-N	401.529	-0.517	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1835711955	VPXFWOKFQPUNAH-AWEZNQCLSA-N	421.498	-0.646	30	20	HBED	
O=C1CC(C(=O)N2CCOC[C@@]3(CN(C(=O)C/N=C/c4ccco4)CCO3)C2)=NN1	1837564432	OBXLYAQJKKZKSI-MVHAPSEQSA-N	417.422	-0.969	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCN(C(C)=O)CC3)C2)C1	1840842708	XFYHQKCMLFJEDE-OAQYLSRUSA-N	420.510	-0.980	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCOC[C@H]3C#N)c2)CC1	461847154	KFSPPMRCLBQYBC-MRXNPFEDSA-N	406.464	-0.096	30	20	HBED	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCN(CCS(N)(=O)=O)CC1	467301848	BMVJDKRTVINUPX-UHFFFAOYSA-N	419.511	-0.417	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)N2CCC[C@@]3(CCCCO3)[C@@H]2C#N)n(C)c1=O	468659211	JHUVMLVKCJMFJD-DJJJIMSYSA-N	400.439	-0.112	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCC1(OCCO)CCOCC1	506608325	VYOKDKJPROHVBH-CQSZACIVSA-N	411.480	-0.101	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NC1C[C@@H]2CC[C@H](C1)N2CC(=O)N(C)C	511384756	QQLDBGUBUSLOQD-MQVJKMGUSA-N	401.533	-0.234	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCC[C@@H]([S@](=O)CC)C2)CC1	563747404	BWLCEEKMVHLOTQ-GKWFENNMSA-N	412.556	-0.371	30	20	HBED	
COCCO[C@@H]1COCC[C@@H]1NC(=O)C(=O)N1CCN(c2ncccc2C#N)CC1	580247737	PMCQYONCANKHEJ-DLBZAZTESA-N	417.466	-0.461	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2COc3c(cccc3OC)C2)CC1	672269101	KSJXEPKIAQSKAV-MRXNPFEDSA-N	416.478	-0.439	30	20	HBED	
Cc1cc(C(=O)NS(=O)(=O)CC2(C#N)CCC2)nc2c1c(=O)n(C)c(=O)n2C	771075764	JAJVBSJCFUPRAP-UHFFFAOYSA-N	405.436	-0.306	30	20	HBED	
CCOC(=O)CON=C(C(=O)NC[C@H]1CCC[C@H]1NS(C)(=O)=O)c1cc[nH]n1	772355301	KOALYYZKNGDUSY-VXGBXAGGSA-N	415.472	-0.472	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(Cc2c(C)nn(CCS(C)(=O)=O)c2C)CC1	797976529	LBZUSBSEHSXFJM-UHFFFAOYSA-N	417.557	-0.870	30	20	HBED	
CCn1cc(C#N)c(=O)n(CC(=O)NN2C(=O)N[C@@](CC)(c3ccccc3)C2=O)c1=O	915794726	WRIFBBJUTFDECM-FQEVSTJZSA-N	424.417	-0.210	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)NC[C@@H]2COCCO2)c1	918454817	DESAUAONNQPLDL-VDVBZYJVSA-N	424.479	-0.031	30	20	HBED	
C=CCNC(=O)CNCc1cn([C@H]2CCN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C2)nn1	1098690834	UPKKDLCVIUJLNA-FWCYYJLNSA-N	400.483	-0.133	30	20	HBED	
N#Cc1ccc(N2C[C@H](C(=O)OCC(=O)N[C@H]3CCS(=O)(=O)C3)CC2=O)cc1	1318042231	WRKRYBPBXUJYCE-KGLIPLIRSA-N	405.432	-0.242	30	20	HBED	
Cc1cc(C)n(Cc2nnc(N3CCO[C@H](C#N)C3)n2CCS(=O)(=O)N(C)C)n1	1612503083	PLELUVJAOFSANP-OAHLLOKOSA-N	422.515	-0.240	30	20	HBED	
Cn1c(=O)[nH]c(N2CCN(CCNC(=O)c3ccccc3F)CC2)c(C#N)c1=O	1639457019	MHFOYOFMYVDHDW-UHFFFAOYSA-N	400.414	-0.364	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N1CC[C@@]2(C1)CN(C(=O)[C@@H]1C[C@H](O)CN1)CCO2	1779107127	YGYMHBPJWBIBTI-ICGSTVKQSA-N	410.471	-0.932	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)CC[C@H](N)C(N)=O)C2	1779332638	JXNSLFOWUBZEGF-YJPQMCDFSA-N	424.542	-0.334	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H]2C[C@H](O)CN2)C1	1780602677	UQQXMUAGRUNISY-JURYVKQJSA-N	409.527	-0.204	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@@]2(CCN(C(=O)Cn3cccc([N+](=O)[O-])c3=O)C2)C1	1782786016	WLBFCBUKRWXQQY-HXUWFJFHSA-N	414.418	0.000	30	20	HBED	
C=CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCN(C)CC3)C[C@@H]21	1784502249	JUUGOTPSXIHEPL-VJANTYMQSA-N	408.543	-0.195	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CC#N)[C@H]2C1	1786369046	ZPTDHWMATGIZTN-YXWQFLTLSA-N	400.439	-0.512	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=C(\C)NC(C)=O)[C@H]2C1	1790555560	DOFXKLYHLPIOPL-ZXXHVUANSA-N	418.494	-0.136	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1cc(C)cn1)C2	1792488760	RLBMYSKRNNQFDD-DFVPARBNSA-N	401.467	-0.360	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CC(=O)NC1=O	1793835342	ZEOTTWZKAPRPHV-KRXQYRFLSA-N	404.467	-0.104	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nc2c(=O)[nH]c3ccccc3n2n1	1797105007	QFADYQCVWJYRKV-DRXBFXEBSA-N	406.402	-0.593	30	20	HBED	
C#CCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCN(C(C)=O)CC1	1797305561	BCEIWVOFQHVMTR-RMFSNUHRSA-N	404.511	-0.456	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CN(C)C(=O)C(=O)O	1801327907	YCCZKJKEYXBCSK-LDPDCKCHSA-N	406.439	-0.974	30	20	HBED	
C=CCC(CC=C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](N)CCC(N)=O)C2)C1	1830638822	AOSIHZUBJACFGP-LAUBAEHRSA-N	422.526	-0.196	30	20	HBED	
Cn1nncc1C(=O)N1CCO[C@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1833232048	KNRYFQZIJGMAPS-SVRLSDIQSA-N	416.438	-0.403	30	20	HBED	
Cc1nc(C(=O)N2CCO[C@]3(COCCN(C(=O)C4(C#N)CC4)C3)C2)c(=O)[nH]c1C	1833386433	ARCTWOAROAZJLD-HXUWFJFHSA-N	415.450	-0.239	30	20	HBED	
N#CC1(C(=O)N2CCC(N3CCC(NC(=O)CN4CC(=O)NC4=O)CC3)CC2)CC1	1833710284	ANWXLXONCCWSHN-UHFFFAOYSA-N	416.482	-0.586	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1837703739	HZWCTNUTPKBVSL-MGPUTAFESA-N	404.467	-0.173	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccc(OC)nn3)CCO2)C1	1838346286	MSGPBJCJGPBGNH-MGPUTAFESA-N	418.450	-0.407	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCC(=O)N1C)CCO2	1839212482	FCOFHLWSSJGPFA-FTRWYGJKSA-N	407.467	-0.898	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ncnn3C)C2)C1	1839224432	SEITYKYKMKRKQZ-KBXCAEBGSA-N	408.459	-0.314	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCCC12CN(C(=O)Cn1cccc([N+](=O)[O-])c1=O)C2	1841602614	DIUBEQRSROLFIE-CQSZACIVSA-N	402.407	-0.002	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CCCC12CN(C(=O)C[C@@H]1NC(=O)NC1=O)C2	1846979480	ZQYGYCDAIZBOPD-AWEZNQCLSA-N	411.418	-0.261	30	20	HBED	
CCS(=O)(=O)N1CCN(CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)CC1	52112094	OAZGMORIOZRTDC-UHFFFAOYSA-N	410.500	-0.529	30	20	HBED	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCN1CCN(S(C)(=O)=O)CC1	115849874	QSAPXXVXHCPIEQ-UHFFFAOYSA-N	409.512	-0.511	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(C(C)(C)C(N)=O)CC1	482394535	GYLAVKSCEZJTBK-ZDUSSCGKSA-N	407.496	-0.367	30	20	HBED	
C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)NC2CC2)CC1	508850696	VZUNQQQRZHWDCH-CYBMUJFWSA-N	411.532	-0.525	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN(C(=O)C(=O)NC3CC3)CC2)CC1	512473556	DOAXGWJIXXGQNN-KRWDZBQOSA-N	404.515	-0.898	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCCCOC[C@@H]3CCCO3)CC2)c1C#N	550144652	CTZPJGSNXXNLAJ-INIZCTEOSA-N	418.498	-0.049	30	20	HBED	
C=C(C)[C@H]1OCC[C@@H]1CNC(=O)C(=O)NCCS(=O)(=O)N1CCSCC1	561414081	NMPXCUNFYXEDJT-ZIAGYGMSSA-N	405.542	-0.421	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cc(F)c(F)c(F)c2)c(=O)n1CC(N)=O	609074359	DDIZHPZCTBWFNG-UHFFFAOYSA-N	422.388	-0.382	30	20	HBED	
CS(=O)(=O)Cc1nc(=NC(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)o[nH]1	616998998	NUUVEXIOLHUCAN-ZDUSSCGKSA-N	418.435	-0.170	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)O[C@H](C)C(=O)N2CCN(C(=O)OCC)CC2)C1=O	726043104	JOWWKYVHZGQFQM-GFCCVEGCSA-N	424.410	-0.804	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cnn(CC)c2)c(=O)n1CCOCC	732563467	ZTAYCFJFUCQERM-UHFFFAOYSA-N	401.492	-0.032	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1	733277245	DDOUDJNPXGGLAN-GFCCVEGCSA-N	414.509	-0.345	30	20	HBED	
N#Cc1csc(C(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)c1	752512777	WHSVDUMSICEICW-GFCCVEGCSA-N	403.507	-0.106	30	20	HBED	
COC(=O)c1cn([C@H]2CCN(C(=O)C/N=C3/NS(=O)(=O)c4ccccc43)C2)nn1	760674039	HHLHPBPJGMPJPQ-NSHDSACASA-N	418.435	-0.423	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)NCCNS(=O)(=O)c1cccnc1	773075513	HTPXHXHLWGJKPA-UHFFFAOYSA-N	423.476	-0.785	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)NCc1ccc(C(=O)N2CCN(C)CC2)cc1)[C@@H]1CCCO1	787184180	MOYHTQGFNHZGCA-MOPGFXCFSA-N	412.490	-0.013	30	20	HBED	
Cc1nccnc1CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](C#N)C1	1542983388	QNYJRIAGRQUBML-ZIAGYGMSSA-N	420.499	-0.042	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H](CC)NC(N)=O)C1	1777983217	RMCLSRPMKLNDLC-AXHMDWHKSA-N	408.499	-0.015	30	20	HBED	
CS(=O)(=O)N1CCC(C(=O)N2CC[C@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)CC1	1778115195	HPJQOVLALZGKKK-IBGZPJMESA-N	424.523	-0.208	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(CN(C(=O)CCc3nc(N)n[nH]3)CCO2)C1	1781270604	RNOVDVYFEPCHGA-LJQANCHMSA-N	420.470	-0.341	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(CCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1784118526	IUZGSIUDVNXRPJ-FQEVSTJZSA-N	419.434	-0.749	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CCO[C@@]3(CCN(C(=O)CNC(N)=O)C3)C2)c1	1785629688	QWQRQBDCUUPAOS-LJQANCHMSA-N	401.423	-0.321	30	20	HBED	
C[C@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(=O)n4[nH]cnc4n3)[C@H]2C1	1786978425	XPFMFKBDTHODTR-ZPFDUUQYSA-N	406.468	-0.671	30	20	HBED	
CS(=O)(=O)CCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cc(C#N)c[nH]3)[C@H]2C1	1789347603	ZGJGZWBTPNZVFR-DZKIICNBSA-N	408.480	-0.086	30	20	HBED	
CC[C@@H](NC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1792535601	DTSFFFGEIFDGTC-IXNXFKATSA-N	407.515	-0.038	30	20	HBED	
O=C(Cn1cncn1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2	1795852643	WFRQRGHSCJQFPU-SAQHTKGXSA-N	406.443	-0.603	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCC(=O)N1)C2	1797811323	KSVYLWZVCNCTPQ-MTTKVQBNSA-N	408.455	-0.616	30	20	HBED	
C=C(C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1CC(=O)NC1=O)C2)C(F)(F)F	1800548371	PZIDMIBHHJKUTN-DDFAGTSDSA-N	404.345	-0.754	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CC(c3ccccc3)=NN1)C2	1800779171	WXJSHZJSRGGOSS-DOHHPOSVSA-N	410.430	-0.570	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@@](C)(O)CC(=O)O	1801006136	DYEPXJXPBNTYTJ-LLLWIWJWSA-N	412.483	-0.235	30	20	HBED	
C#CCO[C@H](C)C(=O)Nc1cc([C@@H]2CCCCN2C(=O)CN(CCO)CCO)[nH]n1	1815201982	BSCFXFBHFHCMBM-WBVHZDCISA-N	421.498	-0.273	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ncn(C)n1)CCO2	1833877934	UDZKIKYACVBIQP-LJQANCHMSA-N	407.471	-0.132	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)Cn3cnnn3)CC2)CC1	1834873335	JQEOMCWBQSNLKV-OAHLLOKOSA-N	403.487	-0.717	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@@]3(CN(C(=O)Cn4ccccc4=O)CCO3)C2)CC1	1835996151	ZZWKRIIYSLHARN-HXUWFJFHSA-N	400.435	-0.392	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC(OC2CCN(C(=O)CC[C@@H](N)C(N)=O)CC2)CC1	1836857653	UZFSVHUCBRNTGL-CRAIPNDOSA-N	422.526	-0.384	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3[nH]nnc3C)C2)C1	1839224126	FDNUQFSTEYYXNY-KBXCAEBGSA-N	408.459	-0.016	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)n3ccnn3)CCO2)C1	1839708290	HSIYFODUUXQDBL-FTRWYGJKSA-N	421.498	-0.131	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3ccc(O)cn3)CCO2)C1	1840494685	NEBWHXBNQLVSOS-HRAATJIYSA-N	417.462	-0.176	30	20	HBED	
CCN(C[C@@H](C)C#N)S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCCC(N)=O	409476711	TWZPZJQSOXSQKS-GOEBONIOSA-N	409.512	-0.095	30	20	HBED	
C[C@@H](CC#N)NC(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	429647539	QQZAVDJNNKKGIF-WCQYABFASA-N	410.452	-0.211	30	20	HBED	
Cc1onc(CC(=O)N2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)c1C#N	499533056	JKJPDWRDMJBHQO-CHWSQXEVSA-N	411.484	-0.105	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CCCC[C@@H]2N2CCOCC2)CC1	554062371	WHJLVRSTLQFXFK-ROUUACIJSA-N	421.542	-0.808	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCNC(=O)[C@H]2c2cccs2)c1=O	743384541	PWFIGQQMAUWBQJ-CQSZACIVSA-N	403.464	-0.264	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1CCOC	763436489	HIJZLYDNQGPLGU-UHFFFAOYSA-N	404.492	-0.450	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)N(C)CC(=O)N2CCC[C@@H](C(=O)O)C2)cc1	777369082	IHCBMNSWFFGNBS-OAHLLOKOSA-N	421.475	-0.007	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NCCNS(=O)(=O)Cc1ccccc1	800007048	FTNKXMQBJDBXEB-UHFFFAOYSA-N	404.514	-0.198	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)N1CCN(CC(=O)NCc2ccccc2)CC1)[C@@H]1CCCO1	809311250	GUGROFOLZWDCHV-MOPGFXCFSA-N	412.490	-0.256	30	20	HBED	
COc1ccc(CNC(=O)C(=O)N2CCN(C(=O)C(=O)NC3CC3)CC2)cc1C#N	809502012	AVXXAQGPEPULQC-UHFFFAOYSA-N	413.434	-0.868	30	20	HBED	
CCn1cc(C#N)c(=O)n(CC(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)c1=O	915794661	MHEQIRYCECZFJQ-LJQANCHMSA-N	410.390	-0.600	30	20	HBED	
N#Cc1ccc(NCCNC(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)nc1	916520164	CMOJWNOYIPLOLA-UHFFFAOYSA-N	415.454	-0.922	30	20	HBED	
CC(C)NC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1288245123	ZSXNRQZWEWVMRG-CABCVRRESA-N	400.487	-0.070	30	20	HBED	
CNC(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1711394673	KTJZMCHAQDTYBL-TZMCWYRMSA-N	424.531	-0.799	30	20	HBED	
CS(=O)(=O)CCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(C#N)c[nH]3)C[C@@H]21	1791770949	BSTXAWBHADXMKU-DZKIICNBSA-N	408.480	-0.086	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1CCOCC1)C2	1795598649	QOQUEVULBITNQL-IZZQQSIFSA-N	421.542	-0.420	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCNC(=S)NC)C2	1797713001	AHDNTWHJGPNHDM-FQLMCAECSA-N	412.556	-0.367	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1cc(F)ccc1[N+](=O)[O-]	1802095095	SCDRXPHRWDPBHS-DBWKPXFBSA-N	419.365	-0.046	30	20	HBED	
C[C@H](C(=O)N[C@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1)N1CCN(C)CC1	1825669448	HGAZSGOPAKHWLG-OLZOCXBDSA-N	419.507	-0.221	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)N(C)C(C)=O)C2)C1	1831426534	HISGBBZCIHBLPB-QINHECLXSA-N	411.499	-0.099	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)C[C@@H]3NC(=O)NC3=O)CCO2)C1	1832696706	IDEWKOKTJDHPEP-CKFHNAJUSA-N	408.455	-0.747	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@]2(CN(C(=O)CCc3nc(N)n[nH]3)CCO2)C1	1837268570	FVHRGLZEGQXIAG-SFHVURJKSA-N	424.527	-0.305	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCOC3)C2)C1	1837447825	ULGNYHMRYCWQKS-FXYZYZMWSA-N	408.499	-0.049	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CCOC[C@]3(CN(C(=O)COCCO)CCO3)C2)c1	1839196484	YCCAPDMVAPIVPP-FQEVSTJZSA-N	421.425	-0.224	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc4c(c3)NC(=O)CS4)C2)C1	1839810252	NAAUHEFZTZYYHE-LJQANCHMSA-N	416.459	-0.171	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@]2(COCCN(C(=O)CC[C@@H](N)C(N)=O)C2)C1	1839887536	HLQNAPSKNFOWLJ-DYVFJYSZSA-N	418.441	-0.753	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)C3(C(=O)OC)CC3)CCO2)C1	1839897973	YWJSXZNYCMFGPQ-FOIQADDNSA-N	424.494	-0.031	30	20	HBED	
CC(C)(C)OC(=O)N1CC[C@@](O)(C(=O)N2CC3(CCCN3C(=O)C#CC(=O)O)C2)C1	1846196894	APHVBWFDIRGJQK-FQEVSTJZSA-N	421.450	-0.350	30	20	HBED	
CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2ccc(C(=O)OC)cc2)c1=O	489125715	GKPJOFRHNUNSME-UHFFFAOYSA-N	415.471	-0.018	30	20	HBED	
CC(C)NC(=O)CN(C)CC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	501425158	OIDBOHOJYNQEEK-UHFFFAOYSA-N	421.523	-0.152	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)N2CCN(CC)CC2)sc(=Cc2ccnn2C)c1=O	502018253	SIPGKQUTFSVFAI-UHFFFAOYSA-N	412.519	-0.504	30	20	HBED	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NC2(C#N)CCN(C)CC2)c1	520246909	IQVGATODANWWOD-UHFFFAOYSA-N	409.512	-0.017	30	20	HBED	
C[C@H]1C[C@H](NC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C(=O)N1c1cnn(C)c1	589438951	XSHNYLLOJRORFN-LRDDRELGSA-N	416.463	-0.120	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCCN(C)S(C)(=O)=O	610798680	OGSKPBOYPOGIOF-GFCCVEGCSA-N	402.498	-0.377	30	20	HBED	
CCN1C(=O)[C@@H]2CN(C(=O)[C@H](C)NS(=O)(=O)c3ccc(C#N)cc3)CCN2C1=O	610811558	WBYWYFXDKWHEPA-WFASDCNBSA-N	419.463	-0.280	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N1CCN(C(=O)CN2CCCC2)CC1	728551557	JDBZZGZCSMKXAP-UHFFFAOYSA-N	419.507	-0.508	30	20	HBED	
C[C@H](C(=O)NCCN=c1ncnc2n(C)[nH]c(Br)c1-2)n1cnc(C#N)n1	798957336	AEJQOAPWRYYCLW-MRVPVSSYSA-N	419.247	-0.248	30	20	HBED	
Cn1cnc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1	811357957	LDPWEGWDMGLCLG-UHFFFAOYSA-N	418.435	-0.623	30	20	HBED	
Cn1c(=O)c2cc(C(=O)NS(=O)(=O)c3cncc(C#N)c3)cnc2n(C)c1=O	813981327	ZJIBYBXBEJUGEO-UHFFFAOYSA-N	400.376	-0.982	30	20	HBED	
CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)N[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C#N	1478404240	QKKLAGNEANJMKW-ZDEQEGDKSA-N	402.473	-0.143	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)CN3C(=O)C=CC3=O)CCO2)C1	1778976328	OOPSHHKOKPFKMT-XOBRGWDASA-N	405.451	-0.686	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CC[C@@]2(C1)CN(C(=O)CCn1cncn1)CCO2	1779020481	OJJXUSREDCKOFP-MRUVXERFSA-N	403.487	-0.030	30	20	HBED	
C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]3O)C[C@@H]21	1790793055	UBASLYNUQJJCKK-VIQHNZTISA-N	421.494	-0.173	30	20	HBED	
O=C1CC[C@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC2(O)CCCCC2)C3)CN1	1792581118	ZPHBWPJKHMAZNQ-LJCCNALRSA-N	417.506	-0.199	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)n1ccnc1	1793138858	GEOWBNJLYUSMJW-RDEJHRBNSA-N	401.467	-0.108	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@](C)(O)CC(=O)O	1801006133	DYEPXJXPBNTYTJ-BTGQOJLISA-N	412.483	-0.235	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H](CNC(=O)[C@@H](N)CN)[C@@H]1c1cccnc1	1808258127	ZSILHKHUNKGFNW-OPYNEWBTSA-N	400.483	-0.768	30	20	HBED	
NC(=O)c1ncccc1C(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812875145	ROXXNURJXCGCIK-AUUYWEPGSA-N	421.413	-0.017	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1CCc2nc(NC(=O)c3cnncc3C(=O)O)sc2C1	1820503145	ZJZROXFTEHZGRL-MRVPVSSYSA-N	415.387	-0.055	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCCC[C@H]1C1CCN(C(=O)C#CC(=O)O)CC1	1829118840	RUCKOGGYAOVELK-IRXDYDNUSA-N	407.467	-0.155	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCN3CCOCC3)C2)C1	1830055984	JMILNRULULDWRC-HXUWFJFHSA-N	408.499	-0.285	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](O)[C@H](C)CC)CCO2	1831499874	VQLIXZUHDXKPPZ-GHSDSICCSA-N	423.510	-0.292	30	20	HBED	
O=C(O)C#CC(=O)N1CCC(N2CCC(NC(=O)[C@@H](O)c3ccco3)CC2)CC1	1833090011	XMSFOZSJIZTOJX-IBGZPJMESA-N	403.435	-0.027	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@@]2(C1)CN(C(=O)CCN1CCOCC1)CCO2	1835440773	GAVGKMDELSULKX-OAQYLSRUSA-N	405.495	-0.422	30	20	HBED	
CC[S@](=O)CCC(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1835658849	KOHSMSXZHWTHQU-NDEPHWFRSA-N	411.524	-0.195	30	20	HBED	
N#CCCC(=O)N1CCC(N2CCC(NC(=O)[C@H](O)N3CCOCC3)CC2)CC1	1835762209	HZKBLUUHSXAXJE-FQEVSTJZSA-N	407.515	-0.488	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)[C@H](O)C=C)CCO2	1837399481	VAXIEDQDSZFQPS-WHSLLNHNSA-N	423.510	-0.293	30	20	HBED	
C=CC(=O)N[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)C(C)(C)[C@@H](O)C=C)CCO2	1837399482	VAXIEDQDSZFQPS-XFQAVAEZSA-N	423.510	-0.293	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1838732849	BWHSKLKKCBUWOJ-SFHVURJKSA-N	424.479	-0.609	30	20	HBED	
CC(=O)NCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccc(C#N)cc1)CCO2	1838953234	SDASQMWXOAMUSP-HXUWFJFHSA-N	400.435	-0.236	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cccc(C#N)c3)C2)C1	1839163462	MCNLLPZVLOTOPS-YWZLYKJASA-N	400.435	-0.237	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@]3(CN(C(=O)CCS(C)(=O)=O)CCO3)C2)C1	1840547398	AMYCYIMSSAXFAL-SFHVURJKSA-N	400.497	-0.156	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)CCN2CCN(C)CC2)C1	1842826876	LAFPRXHDCSAVIY-WAYWQWQTSA-N	403.527	-0.314	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCCC12CN(C(=O)c1cc(=O)n3[nH]nnc3n1)C2	1845252884	BTYAVLTXEGRXLT-NSHDSACASA-N	402.415	-0.570	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)N1CCN(S(=O)(=O)N(C)C[C@@H](C)C#N)C[C@@H]1C	410160997	HGYRVWLJESKFCU-ZNMIVQPWSA-N	420.561	-0.335	30	20	HBED	
N#Cc1cc(Br)cc(S(=O)(=O)N2CCN3C(=O)C(=O)NC[C@@H]3C2)c1	427799029	PJEIMQURWILFLF-LLVKDONJSA-N	413.253	-0.348	30	20	HBED	
N#Cc1cccnc1-n1cc(NC(=O)C(=O)N2CCN(CC(=O)NC3CC3)CC2)cn1	460590834	LBPLUVSVUQHJHZ-UHFFFAOYSA-N	422.449	-0.500	30	20	HBED	
C[C@H]1CN(C(=O)Cn2cc(Nc3c(C#N)c(=O)n(C)c(=O)n3C)cn2)C[C@H](C)O1	462874438	BVIVWIKGZOGGFY-RYUDHWBXSA-N	401.427	-0.468	30	20	HBED	
CC[C@@H](NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCOCC1	482831696	YJVGLICFFGYNHI-CZUORRHYSA-N	408.480	-0.021	30	20	HBED	
CC(C)(C)NS(=O)(=O)c1cc(NC(=O)C(=O)NCC(=O)NCC#N)ccc1F	508942529	RFQANPGDELUCRV-UHFFFAOYSA-N	413.431	-0.403	30	20	HBED	
Cn1cc(N2CCN(C(=O)C(=O)Nc3ccccc3-n3cnc(C#N)n3)CC2=O)cn1	555027467	PALMOYBSGOYKSQ-UHFFFAOYSA-N	419.405	-0.314	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)C1=O	726043559	XMCYIPDYQHOMCD-UHFFFAOYSA-N	403.347	-0.449	30	20	HBED	
O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)N1CCO[C@H](c2nn[nH]n2)C1	732091617	KREDWXKKHXLYKU-LBPRGKRZSA-N	405.440	-0.382	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC[C@H](S(=O)(=O)NC)C1)c1cc[nH]n1	772278975	PBUVIZSMMIGXLT-NSHDSACASA-N	401.445	-0.766	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)OCCc2cn(CC(=O)OC)nn2)cc1	772678934	OQSPUUIGSCBRHI-UHFFFAOYSA-N	406.420	-0.238	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NC)sc(=Cc2ccc(COCCOC)cc2)c1=O	808132051	BCHAPPXUBPOXPA-UHFFFAOYSA-N	411.483	-0.045	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CNS(=O)(=O)c2cc(C)ccc2C)CC1	810344382	RETJYBGQVLZSDU-UHFFFAOYSA-N	406.508	-0.525	30	20	HBED	
CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCCNS(C)(=O)=O	1116001085	RBRNZUWPFCICMI-ZDUSSCGKSA-N	416.525	-0.051	30	20	HBED	
Cn1c(=O)c2cc(C(=O)NS(=O)(=O)c3ccccc3C#N)n(C)c2n(C)c1=O	1116840961	AXBGTBPJKMVPBM-UHFFFAOYSA-N	401.404	-0.434	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@H](S)C(C)C)CCO2	1778780906	HPWZPIQMBYLDGQ-XNJGSVPQSA-N	403.501	-0.165	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CC[C@@]2(C1)CN(C(=O)[C@@H]1C[C@H](O)CN1)CCO2	1779066270	NVGLYBHUHRBEHI-XGHQBKJUSA-N	405.495	-0.762	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CC[C@@]3(C2)CN(C(=O)[C@@H](N)CCC(N)=O)CCO3)c1	1781961833	RYVWPBXTDVWSER-OXJNMPFZSA-N	417.441	-0.266	30	20	HBED	
Cn1cccc1C(=O)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)C#CC(=O)O)C1	1782017900	RSRMNPGFCGONEJ-FOIQADDNSA-N	401.419	-0.190	30	20	HBED	
CN(CC(=O)N1CCO[C@]2(CCN(C(=O)C#CC(=O)O)C2)C1)C(=O)OC(C)(C)C	1783561219	KNSHUKUJCIVQFT-IBGZPJMESA-N	409.439	-0.229	30	20	HBED	
CC(C)[C@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CC[C@H](N)C(N)=O)C[C@@H]21	1784532784	FJIRIFDOUJJMIR-YGJAXBLXSA-N	400.545	-0.487	30	20	HBED	
C[C@@H](C(=O)N1CC[C@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1)n1cnnn1	1784597885	FRGJXTSGMVWMNH-SENNIOROSA-N	401.427	-0.224	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)S)C[C@@H]21	1788640390	RAMPCVMSPRAMJZ-RLPSOPLKSA-N	416.496	-0.221	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](COC)NC(C)=O)[C@H]2C1	1788773191	NVMSTVIRABVLHN-XNJHUCFUSA-N	411.499	-0.292	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)Cn1cncn1)C2	1792490083	KTEHHNFQAKCQCN-RDEJHRBNSA-N	416.482	-0.638	30	20	HBED	
COc1ccc([N+](=O)[O-])c(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)n1	1796719118	ILGWXXRVUIVJEI-CULMDFNYSA-N	418.362	-0.710	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CCCC[C@@H]1C1CCN(C(=O)C#CC(=O)O)CC1	1828762750	BUSJXCKEAMLLTC-PBHICJAKSA-N	409.439	-0.241	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCC(=O)NCCC)CCO2)C1	1831197464	YNVWNJBZBJEDDT-DYESRHJHSA-N	423.510	-0.213	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CCCc1ccncc1)CCO2	1833060445	ZNRXYBPNJLTYKV-OAQYLSRUSA-N	415.446	-0.051	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3C=CCN3)C2)C1	1837528293	DZEWMFVAXRFJIV-HQNYPKAYSA-N	422.482	-0.500	30	20	HBED	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCO[C@@H](C(N)=O)C2)cc1	51894205	RDWGSOZWPUHYCL-CQSZACIVSA-N	410.452	-0.856	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)Nc2cccn(CC(=O)OCC)c2=O)C1=O	440235059	BOIPNBLAVYGHLD-CQSZACIVSA-N	404.423	-0.405	30	20	HBED	
Cn1c(=O)c2ccn(CC(=O)N(CCC#N)CCN3CCOCC3)c2n(C)c1=O	465174924	KUMCJMDRDNNODL-UHFFFAOYSA-N	402.455	-0.887	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cc(C#N)cs2)c(=O)n1CC(N)=O	530654500	DQGIMONVQFXYCI-UHFFFAOYSA-N	401.473	-0.642	30	20	HBED	
Cn1nccc1C=c1sc(=C(C#N)C(=O)c2ccc(F)cc2)n(CC(N)=O)c1=O	589157437	YUPFUOCPURIFOY-UHFFFAOYSA-N	411.418	-0.346	30	20	HBED	
CN(C)C(=O)CN1CCN(C(=O)COC(=O)CNC(=O)c2ccc(C#N)cc2)CC1	727010393	XQEDGYAHKDZZLD-UHFFFAOYSA-N	415.450	-0.936	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)NCCOC)cc2)CC1	728532770	JOAAIUIQUSJKMT-UHFFFAOYSA-N	422.507	-0.882	30	20	HBED	
Cc1ccn(CN2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)c(=O)c1C#N	758203042	CMCAOPFDUXCOMW-IYBDPMFKSA-N	409.512	-0.043	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(C(=O)Cc3cccc(OCC#N)c3)CC2)CC1	760332053	QBRZRLUZZLIMRY-UHFFFAOYSA-N	421.523	-0.232	30	20	HBED	
CCCCCCCCNC(=O)C(=O)N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1	774767897	WTZGATOHIKFNMY-UHFFFAOYSA-N	408.503	-0.048	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NCC2CCN(S(=O)(=O)C(F)(F)F)CC2)CCO1	800051581	ONYONXBCCPRFBV-LLVKDONJSA-N	420.435	-0.393	30	20	HBED	
C[C@@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1nnnn1C	1354007307	LLHBSKXQUZXLHO-GFCCVEGCSA-N	404.456	-0.141	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(C(=O)NCC3(C#N)CCOCC3)CC2)CC1	1479560216	SBUHEKIXQIWXQY-UHFFFAOYSA-N	414.532	-0.874	30	20	HBED	
CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCO[C@@H](C#N)C3)n2Cc2ccco2)C1	1712707125	WMEKRFZYXCWDIY-LSDHHAIUSA-N	422.467	-0.019	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1CCCS(C)(=O)=O	1723935566	QOJPRUUTMVDOPY-FZMZJTMJSA-N	422.508	-0.235	30	20	HBED	
CS(=O)(=O)CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C/N=C/c3ccco3)[C@H]2C1	1788677893	JVMWNMIOXVEJOC-GZOGNFFPSA-N	411.480	-0.277	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cnnn3C)C[C@@H]21	1789890523	ZJHSLJMXVBLBPO-DZKIICNBSA-N	405.455	-0.082	30	20	HBED	
C=CCC(F)(F)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN(C)C(=O)C(=O)O)[C@H]2C1	1790636339	DAHAPIAZEOEXJB-AVGNSLFASA-N	417.409	-0.280	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN(CCO)CCO)[C@H]2C1	1790907584	XRGJDYULAARCLQ-OVWQWFNUSA-N	417.572	-0.793	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C13CC(C(=O)OC)(C1)C3)C2	1793348058	YPNFSIUZUWGDGJ-MXLCDPAISA-N	404.463	-0.042	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC1CC1)C2	1797787043	WHZCFYUJXPYGAI-ZMMAXQRCSA-N	406.435	-0.516	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)Cn1cc(C)c(O)nc1=O	1804088058	VSDJBNQFPDJUCB-JONQDZQNSA-N	402.451	-0.066	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H](CNC(=O)[C@@H]2CCCS2(=O)=O)[C@H]1c1cccnc1	1812499098	XAZMKQFBEOLKPH-RVKKMQEKSA-N	419.459	-0.247	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)no3)C2)C1	1829769961	AASUYNXWSZYNKC-ZRHASKPBSA-N	420.422	-0.691	30	20	HBED	
COc1cnc(C(=O)N2CCO[C@]3(COCCN(C(=O)C4(C#N)CC4)C3)C2)cn1	1834523774	ADSZOHFGCYTQHG-LJQANCHMSA-N	401.423	-0.141	30	20	HBED	
Cn1cnc(C(=O)N2CCOC[C@]3(CN(C(=O)C#Cc4ccccc4)CCO3)C2)n1	1835096685	GGMZIQCUYNAYSA-NRFANRHFSA-N	409.446	-0.063	30	20	HBED	
COc1nccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1F	1836239961	VOCKHKOSKORWOV-IBGZPJMESA-N	421.381	-0.613	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CCOC[C@]2(C1)CN(C(=O)c1ncon1)CCO2	1838317047	QYXVNPQIMJPNOR-GXCPCUBXSA-N	423.426	-0.331	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)CCCc3ccncc3)C2)C1	1840040911	DYUBZWZTRICTDQ-NRFANRHFSA-N	415.446	-0.051	30	20	HBED	
CN1CC(C(=O)N2CCO[C@]3(COCCN(C(=O)/C=N/N4CCCCC4)C3)C2)C1	1840570702	AMZHVYXVHBFLCE-XACCNFBGSA-N	407.515	-0.524	30	20	HBED	
O=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)/C=N/N4CCCCC4)C3)C2)C1	1840833268	UHXHJJXDARTSLH-BCVDLATCSA-N	406.483	-0.106	30	20	HBED	
CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3cccc(OC)n3)c(=O)n2C)CC1	479371310	MLSUKGAQEUWIAB-UHFFFAOYSA-N	413.503	-0.482	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)NC[C@H]1CCCN1S(C)(=O)=O	510326650	WSSBRPNNFFLKJK-UONOGXRCSA-N	407.500	-0.008	30	20	HBED	
Cc1ccc(F)cc1C=c1sc(=C(C#N)C(=O)NC(C)C)n(CC(N)=O)c1=O	538670172	RWNQOIWHEYMRBA-UHFFFAOYSA-N	402.451	-0.130	30	20	HBED	
COc1cc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CC(N)=O)c2=O)ccc1C	618462249	IBZRAKZKYDVGPY-UHFFFAOYSA-N	414.487	-0.260	30	20	HBED	
CCOC(=O)CON=C(C(=O)NCc1ccc(S(N)(=O)=O)cc1)c1cc[nH]n1	770814339	XZINSZOKSMTULA-UHFFFAOYSA-N	409.424	-0.343	30	20	HBED	
C=C[C@@H]1OCC[C@H]1C(=O)N1[C@H]2CC[C@@H]1C[C@H]2NC(=O)Cn1ccc(=O)n(C)c1=O	1003350902	BRZBQDXUQQJVNW-SUJAAXHWSA-N	402.451	-0.614	30	20	HBED	
C[C@H](C(=O)N1CC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1)N1CCN(C)CC1	1781099867	ZPTJNLDWUKAFKL-IERDGZPVSA-N	414.510	-0.034	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](N)CCC(N)=O)[C@H]2C1	1786802815	ZNNDKONUCZXSKE-YXMSTPNBSA-N	411.503	-0.640	30	20	HBED	
CN[C@@H](CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2)C(=O)O	1795642531	ZAJYRCXEKSAEJW-UYHFYNPLSA-N	409.487	-0.890	30	20	HBED	
C=CCC(F)(F)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1C(=O)CNC1=O)C2	1800543116	OOUOTICXJWSYLP-GNXNZQSNSA-N	400.382	-0.661	30	20	HBED	
O=C1C[C@@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/O[C@@H]2CCCCO2)C3)CCN1	1801066708	BFLFRCPTJLELAK-HJSVRXIASA-N	422.482	-0.369	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1813066692	DCBDYOKBOQCLQN-VHKYSDTDSA-N	417.418	-0.209	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)Nc1cc([C@H]2CCCCN2C(=O)C#CC(=O)O)[nH]n1	1819243966	MUVXHCGQSNLFAT-BDJLRTHQSA-N	407.383	-0.446	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H]3CCNC(=O)C3)C2)C1	1832462176	CYSVMKZBULUPDO-KXBFYZLASA-N	411.524	-0.112	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)CNC(=N)N)CC2)CC1	1834679171	VSFDOAFNCRVAQF-CQSZACIVSA-N	409.535	-0.158	30	20	HBED	
Cn1cc(CC(=O)N2CCOC[C@]3(C2)CN(C(=O)c2cc(C#N)c[nH]2)CCO3)cn1	1838742219	ZHTGUAMUGUUTGX-FQEVSTJZSA-N	412.450	-0.067	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2CCOC[C@]3(CN(C(=O)COCCO)CCO3)C2)c1	1839196071	FWPXXAIEHUQWQO-NRFANRHFSA-N	417.462	-0.054	30	20	HBED	
Cc1nc(CC(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cs1	1840040872	CCJFJEMGQXFTJF-SFHVURJKSA-N	407.448	-0.462	30	20	HBED	
C=CCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3n[nH]c4c3CS(=O)(=O)C4)C2)C1	1840172967	RYOAKUAFBLLZSX-SFHVURJKSA-N	424.479	-0.516	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(CN(C(=O)CSCC(=O)O)CCO3)C2)c1	1840193237	CCZARACMEORYEI-GOSISDBHSA-N	422.463	-0.226	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H]3CCNC(=O)C3)CCO2)C1	1840227820	AORDYAGELROUPV-QOKNQOGYSA-N	413.540	-0.077	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCN(C)CC3)C2)C1	1840293840	XYKLPFPDGNJSSX-JOCHJYFZSA-N	420.554	-0.116	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1	32438624	GXERIWOZIVCAHW-UHFFFAOYSA-N	424.460	-0.055	30	20	HBED	
C=CCOc1cccc(NC(=O)C(=O)NCCC(=O)N[C@H]2CCS(=O)(=O)C2)c1	143359499	DTGAMOOYZTYUBK-AWEZNQCLSA-N	409.464	-0.001	30	20	HBED	
N#Cc1ccc(O[C@H]2CCN(CC(=O)NC(=O)N[C@H]3CCS(=O)(=O)C3)C2)nc1	428821047	WGDQPFJZXGHOQQ-KBPBESRZSA-N	407.452	-0.581	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2cc([C@@H]3CCCO3)nn2C)CC1	434939138	RGOCPTXCIDFGCM-HNNXBMFYSA-N	404.471	-0.344	30	20	HBED	
COC(=O)CSCCNC(=O)C(=O)Nc1nn(-c2ccc(C#N)cn2)cc1C	460579284	HDVNBJNQLPJSHC-UHFFFAOYSA-N	402.436	0.408	30	20	HBED	
COCCN(Cc1ccc(C#N)cc1)C(=O)CNS(=O)(=O)c1c[nH]c(C(N)=O)c1	468515225	FHXFZKDFKYFDCN-UHFFFAOYSA-N	419.463	-0.061	30	20	HBED	
Cc1ccc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(C)c2=O)nc1	474351294	CBGTWNPRBFWACV-UHFFFAOYSA-N	413.503	-0.898	30	20	HBED	
N#Cc1nc(N)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1C#N	490152889	YQTHSYJWMBFUJW-UHFFFAOYSA-N	417.426	-0.119	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccc(COC)cc2)c(=O)n1CC(N)=O	525686922	XPOOJQSLWSPJPK-UHFFFAOYSA-N	414.487	-0.429	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1ccc(C(=O)NCCN2CCOCC2)cc1	558118905	CBZSDGFSGLDBFA-UHFFFAOYSA-N	417.466	-0.895	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCN(c3nc(N)ns3)CC2)cc1	576391394	OFLGIOQCXUJEBP-UHFFFAOYSA-N	407.481	-0.381	30	20	HBED	
CCOc1ccc(C#N)cc1NC(=O)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NC	609954917	ADKXMNQRQVNFMM-CQSZACIVSA-N	401.423	-0.251	30	20	HBED	
CC[C@H](C)C(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CCS(C)(=O)=O	729672915	OCAUSQSBDPJKNY-LBPRGKRZSA-N	422.532	-0.194	30	20	HBED	
CS(=O)(=O)CCn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2cccs2)c1=O	729675270	YBFDKIFIYKDYIL-UHFFFAOYSA-N	423.541	-0.202	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(C(=O)N(C)OC)cc2)CC1	749667469	SJSJMDDZNZVJIA-UHFFFAOYSA-N	417.466	-0.295	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CCCO1	773799359	RCHINHLJAFTBPT-SJORKVTESA-N	421.475	-0.057	30	20	HBED	
Cc1ccc(S(=O)(=O)NN=Cc2c(N(C)C)n(C)c(=O)n(C)c2=O)cc1[N+](=O)[O-]	807944297	WFXKPTMKPPBKDZ-UHFFFAOYSA-N	424.439	-0.321	30	20	HBED	
Cn1c(=O)c2c(nc(Cl)n2CCS(=O)(=O)c2ccc(C#N)cn2)n(C)c1=O	808012880	UPDGFNPMUVJJKL-UHFFFAOYSA-N	408.827	-0.172	30	20	HBED	
C#CCN1CCC(C(=O)N2CC[C@](O)(CNC(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)C2)CC1	1040426295	CSXSYEZLCKTESR-WXUJMHNKSA-N	401.507	-0.165	30	20	HBED	
CS(C)(=O)=NS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C#N)c2)CC1	1463706202	ROIBNSORRMJNGT-UHFFFAOYSA-N	424.501	-0.024	30	20	HBED	
N#Cc1c[nH]c(=O)n(CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1=O	1656660065	COGAJBATUVRRLP-UHFFFAOYSA-N	406.420	-0.492	30	20	HBED	
N=C(N)NCC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)/C=N/N2CCCCC2)C1	1779359366	KGESEELBPQBAPZ-PZRATYCBSA-N	407.519	-0.545	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CCO[C@@]2(CCN(C(=O)Cn3nccn3)C2)C1	1781422150	SPUBFWJVPYLJEF-SMTKDUBBSA-N	406.443	-0.363	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC[C@@]4(C3)CN(C(=O)[C@@H]3CNC(=O)O3)CCO4)c2c1	1782192497	KJCFQMQWVRCWSI-MGPUTAFESA-N	424.417	-0.014	30	20	HBED	
CCOc1cnc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)cn1	1791073989	KCHBQRGGEDYVHM-YDHLFZDLSA-N	402.407	-0.443	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](S)C(C)C	1793380127	IRXUFHSGIXEOJT-SBJFKYEJSA-N	421.585	-0.142	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CN1CCS(=O)(=O)CC1)C2	1793579322	KMGJQUKDVBCCPB-NXOAAHMSSA-N	413.540	-0.054	30	20	HBED	
CCNC(=S)NCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795600689	FBYGXRYXDLJPKZ-MIFYACCESA-N	424.571	-0.658	30	20	HBED	
N#Cc1cccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CNC(=N)N)C3)c1Cl	1798590406	RVIRLKCSBJWKEM-DRXBFXEBSA-N	404.858	-0.102	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)CC3(O)CCC3)C2)C1	1829773506	LKHPXHBDOOJIHU-OLEQZPESSA-N	421.494	-0.394	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)NC(=O)CC)C2)C1	1831420160	SFAGHEQHEZCVCD-QINHECLXSA-N	411.499	-0.051	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C1=NN(C)C(=O)CC1)CCO2	1832371863	WHXVUUGUURSXFI-IBGZPJMESA-N	424.523	-0.030	30	20	HBED	
CN1N=C(C(=O)N2CCO[C@]3(COCCN(C(=O)C4(C#N)CC4)C3)C2)CCC1=O	1832375434	OATOJDYYAWLXCA-LJQANCHMSA-N	403.439	-0.645	30	20	HBED	
C=CC[C@H](C)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](O)N1CCOCC1)CCO2	1837520821	FBGBYNALCRKJJU-HQRMLTQVSA-N	411.499	-0.694	30	20	HBED	
C[C@H](Oc1ccccc1)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1839951973	FTZNSHZTKGWUTQ-KKSFZXQISA-N	416.430	-0.002	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCc3cnccn3)CCO2)C1	1840455851	LSGRFTDCGLAKRQ-UWJYYQICSA-N	416.478	-0.096	30	20	HBED	
CCN(C[C@H](C)C#N)S(=O)(=O)NCC(=O)Nc1cccc(S(=O)(=O)NC)c1	410125574	YQMGCBQXWMWZIO-GFCCVEGCSA-N	417.513	-0.151	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	410138779	HQUOWBAURDRUGZ-LLVKDONJSA-N	405.458	-0.201	30	20	HBED	
Cn1c(NC2CCN(S(=O)(=O)NCC(F)(F)F)CC2)c(C#N)c(=O)n(C)c1=O	445660018	KFQSGYLPAOPFPN-UHFFFAOYSA-N	424.405	-0.771	30	20	HBED	
COCc1nc2n(n1)C[C@H](NC(=O)C(=O)N1CCN(c3cccc(C#N)n3)CC1)CC2	569273048	SIVGSXSUEXGXLC-OAHLLOKOSA-N	424.465	-0.529	30	20	HBED	
N#Cc1cncn(CC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c1=O	579293518	JHWXDGPTTDFOII-QGZVFWFLSA-N	409.402	-0.374	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(Cl)cc2)c(=O)n1CC(N)=O	608912000	ZAEPNLIHHBBVDI-UHFFFAOYSA-N	402.863	-0.146	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)N=c3nc(CS(C)(=O)=O)[nH]o3)CC2)c1C#N	615981370	YYSOMAODYUPYNZ-UHFFFAOYSA-N	408.444	-0.696	30	20	HBED	
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCC(=O)NCC#N)c1	731239308	WQMMLKMKKWUGJD-UHFFFAOYSA-N	410.452	-0.430	30	20	HBED	
CC[C@@H](C)NC(=O)CN1CCN(C(=O)NCCN/C(O)=C2\N=CC=CC2=O)CC1	732467552	ZJNHVBLBECSUSV-IAFNSTAXSA-N	406.487	-0.245	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@@H](O)[C@@H](O)c2nc3ccccc3s2)CC1	779510981	DJPLDTJUJBWFOL-SJORKVTESA-N	402.476	-0.416	30	20	HBED	
C[C@@H](C(=O)OCc1cc(O)n2ncc(C#N)c2n1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	783903688	NDDFCWLRQWGAAX-BWQWDADSSA-N	411.374	-0.099	30	20	HBED	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)N[C@H]2CNC(=O)C2)c1	784868732	OFSOMZXERLGUHQ-VSQRLNRTSA-N	407.452	-0.557	30	20	HBED	
CS(=O)(=O)NC[C@@H]1CCCN(C(=O)C(=O)NCCNc2ncccc2C#N)C1	787778298	OLRPDPKODXQPES-ZDUSSCGKSA-N	408.484	-0.731	30	20	HBED	
C#CCN(C)CCCNC(=O)C(=O)Nc1cc(C(=O)OC)cc(S(C)(=O)=O)c1	815860475	MXHPZTUHKROVND-UHFFFAOYSA-N	409.464	-0.114	30	20	HBED	
COc1ccc(C(=O)N[C@H]2CCCN(O)C2=O)cc1S(=O)(=O)N1CCOCC1	816754507	GHGFGFUGNOLHGO-ZDUSSCGKSA-N	413.452	-0.174	30	20	HBED	
C#CCN1CCC(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3C(=O)[C@H]2CC[C@@H](C(N)=O)O2)CC1	1003365878	QPSBZNOVOLXCEO-DFBDCSAJSA-N	402.495	-0.387	30	20	HBED	
COCCNC(=O)[C@@H](C#N)C(=O)C1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1	1342568893	ZYKKZPWNYXEVLJ-AWEZNQCLSA-N	411.484	-0.399	30	20	HBED	
Cn1c(S)nc2cc(C(=O)[C@H](C#N)C(=O)N3CCS(=O)(=O)CC3)ccc2c1=O	1343443678	SLQIACZNNUJXDT-LBPRGKRZSA-N	420.472	-0.198	30	20	HBED	
CNC(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CC2)[C@@H](C#N)C1	1711394671	KTJZMCHAQDTYBL-JSGCOSHPSA-N	424.531	-0.799	30	20	HBED	
N#C[C@H]1CN(c2nnc(Cc3ccccn3)n2C[C@@]2(O)CCS(=O)(=O)C2)CCO1	1771537561	QHGFNJGTUBEGCQ-YJBOKZPZSA-N	418.479	-0.458	30	20	HBED	
C[C@@H](S)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2cc(=O)n3[nH]nnc3n2)C1	1777823319	BMMSZYSLYKUARG-ILMHXZGMSA-N	421.483	-0.742	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCO[C@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779016315	CXJQIOXESYMKQX-SZLZGVTBSA-N	400.501	-0.667	30	20	HBED	
CN[C@@H](CC(=O)N1CCO[C@@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1)C(=O)O	1779065104	RHGDGQMBCFIPSN-HRAATJIYSA-N	421.494	-0.422	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](C)N3CCN(C)CC3)C2)C1	1781090765	XQQZUUCGOWLWCZ-WAOWUJCRSA-N	406.527	-0.510	30	20	HBED	
CC[C@@H](NC(N)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1796320052	GJXJTIQGSPFDSI-HKRKNMOVSA-N	408.503	-0.505	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2)c1cc(CO)on1	1798734316	PRBOBIXORIFUMG-KTWJLWCNSA-N	405.455	-0.158	30	20	HBED	
CC(=O)Nc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C#CC(=O)O)C3)cc1O	1799847845	LXUFEPODFWAKQE-HBCWATKFSA-N	415.402	-0.358	30	20	HBED	
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C#CC(=O)O	1801988744	ZVTALHYLNJDRBU-CRWXNKLISA-N	409.439	-0.402	30	20	HBED	
CCS(=O)(=O)CC(=O)NC[C@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1803517201	CVWDLNSRKMZCAU-KDOFPFPSSA-N	407.448	-0.390	30	20	HBED	
N#CC1(C(=O)N2CC[C@H](CNC(=O)CN(CCO)CCO)[C@@H]2c2cccnc2)CC1	1812714522	UVVLRNFADUGSLH-MJGOQNOKSA-N	415.494	-0.322	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCCC[C@@H]1C1CCN(C(=O)C#CC(=O)O)CC1	1829118838	RUCKOGGYAOVELK-IAGOWNOFSA-N	407.467	-0.155	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(=O)C1CC1)CCO2	1830591648	GBGIRIYIRPIJFM-KKHYBRAUSA-N	405.451	-0.720	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cccc(=O)n3C)CCO2)C1	1833869330	IYGUAGWVKYBPRT-IIBYNOLFSA-N	417.462	-0.506	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](N)CCC(N)=O)C2)C1	1837305503	CLJRMXDAQPCOBT-FIKGOQFSSA-N	422.526	-0.196	30	20	HBED	
Cn1ncnc1C(=O)N1CCOC[C@@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837561303	GGYPQFKXBYTNIB-MVHAPSEQSA-N	416.438	-0.403	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3n[nH]cc3[N+](=O)[O-])CCO2)C1	1837793138	XZEHWDURVNYFBT-UGSOOPFHSA-N	423.426	-0.021	30	20	HBED	
CNC(=S)NCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)S)CCO2	1840161181	GOBYXSGOPPHRTE-WBMJQRKESA-N	404.558	-0.755	30	20	HBED	
C[C@@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCN(C)CC3)C2)C1	1840161266	JKTVGJGFHHSWNT-CRAIPNDOSA-N	400.545	-0.992	30	20	HBED	
CCN(C[C@H](C)C#N)S(=O)(=O)NCCN(C)S(=O)(=O)N(CC)C[C@H](C)C#N	410383338	CXGKMKPSAQYGPU-HUUCEWRRSA-N	422.577	-0.039	30	20	HBED	
C[C@@H]1CC(C)(C)[C@H](CNC(=O)Cn2cnc(C#N)n2)[C@@H]1NC(=O)Cn1cnc(C#N)n1	426726524	KHFPHTJRWLYBGH-SNUQEOBHSA-N	424.469	-0.404	30	20	HBED	
N#Cc1ccc(Cn2cnc(NC(=O)C(=O)N3CC(=O)N[C@H]4CCCC[C@@H]43)n2)cc1	439224236	PNPPILOYCNSEOW-HOTGVXAUSA-N	407.434	0.406	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCN(C)Cc2ccccc2)CC1	479008317	FNPJXPBLCZNLCO-UHFFFAOYSA-N	401.511	-0.319	30	20	HBED	
C=CCN(CC=C)C(=O)[C@H](C)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	532706017	LLUVLOZKNINQFX-IRXDYDNUSA-N	412.556	-0.504	30	20	HBED	
CS(=O)(=O)N1CCN(S(=O)(=O)N(CC(=O)O)Cc2cccc(C#N)c2)CC1	548247220	CZEBRUPFFRAWQU-UHFFFAOYSA-N	416.481	-0.733	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCCNC(=O)c3cccnc3)CC2)c1C#N	559762580	CHMZCAURIHHJSP-UHFFFAOYSA-N	424.465	-0.810	30	20	HBED	
N#Cc1cncc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)c1	580984414	OKXYYYOCLKDGCL-UHFFFAOYSA-N	421.460	-0.125	30	20	HBED	
Cn1nnnc1N1CCC(NC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1	583842334	OPHSRUPEPNOESF-UHFFFAOYSA-N	404.456	-0.855	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)NC2CCN(CC(=O)N(C)C)CC2)cc1	731655441	MLMLYVSAFDBFPM-UHFFFAOYSA-N	406.508	-0.120	30	20	HBED	
CCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cnn(CC)c2)c1=O	732561938	XMSHLQAKSFTSJA-UHFFFAOYSA-N	401.492	-0.102	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NCc2cccc(OCCOC)c2)CC1	761037232	NNXLJKQFWRRXLP-UHFFFAOYSA-N	424.523	-0.587	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCC[S@](=O)C(C)(C)C)CC2)c1C#N	806197802	LSZAOMMECFLOAA-NDEPHWFRSA-N	408.528	-0.088	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)C2)C1	1778117796	PIFHFTQMSPRZBG-LJQANCHMSA-N	411.524	-0.099	30	20	HBED	
CN(CC(=O)N1CCO[C@@]2(CCN(C(=O)c3cccc(C#N)c3)C2)C1)C(=O)C(=O)O	1780600877	YRJQYOZYMSCYDV-FQEVSTJZSA-N	414.418	-0.455	30	20	HBED	
Cn1c(=O)c(C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)nc2ccccc21	1783562017	XYCNVXSNPRMWER-OAQYLSRUSA-N	424.413	-0.535	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H]1C[C@H](O)CN1)CCO2	1785379685	SEPVGDIFUXPPMU-XGHQBKJUSA-N	414.462	-0.510	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccncc1O)C2	1792490288	TTYBGPCHUNAYAK-CNWIRUGESA-N	400.435	-0.151	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)CS(C)(=O)=O	1793366720	SKCPZHCYEJCJLU-DGADGQDISA-N	402.513	-0.152	30	20	HBED	
N#Cc1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CC[C@@H](N)C(N)=O)cc1	1795630700	OAMVKGWFOGTGRF-AXVVYFOYSA-N	413.478	-0.717	30	20	HBED	
CN[C@H](CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C#N)ccc1F)C2)C(=O)O	1795644881	CHBSHANXXUUXDE-ZDFLXESQSA-N	418.425	-0.037	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCNC(=O)C1)C2	1797785314	NGOMYROAMWSLAG-LJCCNALRSA-N	417.506	-0.199	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C1(C#N)CCC1)C2	1797791870	WBWHWLRMDKEOBJ-YVSFHVDLSA-N	421.450	-0.235	30	20	HBED	
COc1ccc2[nH]cc(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)C#CC(=O)O)C4)c2n1	1798485917	QQZNTJFMKDRYMK-KSPBDQMDSA-N	412.402	-0.137	30	20	HBED	
C=C(C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](COC)NC(C)=O)C2)C(F)(F)F	1800551309	SBIFPSSMQIHQNT-CRWXNKLISA-N	407.389	-0.154	30	20	HBED	
O=C(O)C#CC(=O)NC[C@H]1CCN(C(=O)CSCC(=O)O)[C@@H]1c1cccnc1	1812882884	SKKXVWZCHITSLN-FZKQIMNGSA-N	405.432	-0.007	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@H]1CCc2nc(NC(=O)CN(C)C(=O)C(=O)O)sc2C1	1824668679	YWYSRFZJSMANAB-QWRGUYRKSA-N	422.463	-0.364	30	20	HBED	
C[C@H](CN)C(=O)N1CCO[C@]2(COCCN(C(=O)COc3ccccc3C#N)C2)C1	1835535795	FMOWSRZHGNPXNW-IERDGZPVSA-N	416.478	-0.012	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCc3cnn(C)c3)CCO2)C1	1835986072	KEKSJOJDMSXMJX-LAUBAEHRSA-N	418.494	-0.153	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3nnc(C)s3)CCO2)C1	1836076925	RUXAKCXGXJGNIC-KUHUBIRLSA-N	422.507	-0.116	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)/C=C\C(=O)NC3CC3)CCO2)C1	1837247922	IDSQHIQDWXSSTE-CXJFKTAMSA-N	419.478	-0.684	30	20	HBED	
N#CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(=O)nc3sccn13)CCO2	1838414501	WQDACIVQLBUPHV-GOSISDBHSA-N	417.447	-0.260	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3=NNC(=O)C3)C2)C1	1839889489	XBSOQYWYTPYLCO-MRXNPFEDSA-N	400.382	-0.470	30	20	HBED	
C[C@@H](Cc1ccccn1)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840044205	PWPRGTXVABPRPL-KKSFZXQISA-N	415.446	-0.195	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CCOC1)CCO2	1840538113	XRSHBFZLXJFTNZ-JXFKEZNVSA-N	410.467	-0.011	30	20	HBED	
CC(C)[C@](C)(C#N)NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1	52716208	CCWJZDVTSHTNOK-KRWDZBQOSA-N	411.484	-0.261	30	20	HBED	
COC(=O)Cn1cc(CNC(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)nn1	442002315	OQOARAWSVIRAOD-NSHDSACASA-N	406.424	-0.694	30	20	HBED	
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)Nc1cccc(-n2cnnn2)c1	465416235	JTNOGKIYUQFDQL-CYBMUJFWSA-N	418.421	0.000	30	20	HBED	
COCCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C(=O)OC)cc2)c(=O)n1C	489198230	RZWBZKPCBUIDEV-UHFFFAOYSA-N	415.471	-0.111	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)cc1F	489270794	RQMVUTPPMPRYQP-CABCVRRESA-N	403.457	-0.527	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(S(C)(=O)=O)c3ccccc3C2)C1=O	489483505	NCGJSYLZWXCINA-UHFFFAOYSA-N	420.447	-0.228	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)N1C[C@H](C[C@H]2COCC(=O)N2)c2ccccc21	499834557	AJOFYSLLNZEWLG-KBPBESRZSA-N	400.435	-0.560	30	20	HBED	
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C(=O)NCC(=O)NCC#N	509006686	ZIYCFUQVPYVNCX-UHFFFAOYSA-N	421.479	-0.638	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1	532751489	IEGASOHCUBRZRE-CQSZACIVSA-N	400.482	-0.358	30	20	HBED	
Cc1cc(NC(=O)C(=O)N2CC(S(=O)(=O)NC3CCCC3)C2)nn1CCC#N	547484139	UIQKONMALIBHQK-UHFFFAOYSA-N	408.484	0.117	30	20	HBED	
CS(=O)(=O)N1CCC[C@@H]1CNC(=O)C(=O)N1CCN(c2ncccc2C#N)CC1	573960240	CUNFUSCOZDXVMD-OAHLLOKOSA-N	420.495	-0.858	30	20	HBED	
N#Cc1ccc(N2CCC[C@@H]2C(=O)N2CCN([C@@H]3CS(=O)(=O)C[C@@H]3O)CC2)cc1	615931421	SOYXCYFFKWIJEJ-QRVBRYPASA-N	418.519	-0.171	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)CC1	728573885	ZNZOIUYWZWRVEX-UHFFFAOYSA-N	415.450	-0.527	30	20	HBED	
CS(=O)(=O)CCn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2ccsc2)c1=O	729673650	ZMUKMRGRYXXDNO-UHFFFAOYSA-N	423.541	-0.202	30	20	HBED	
C#CCCN1CCN(C(=O)[C@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)CC1	746192695	ZPWUUSKXRDGKGB-HNNXBMFYSA-N	404.492	-0.146	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCC[C@@](O)(c2nccn2C)C(F)(F)F)C1=O	748534174	PCHUPYAESAACMC-OAHLLOKOSA-N	417.344	-0.347	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N1CC[C@H](OCCN2CCOCC2)C1	761753655	TWWUUUXORXJYSX-HNNXBMFYSA-N	422.507	-0.325	30	20	HBED	
O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)NC1CCC2(CC1)NC(=O)NC2=O	804732657	WSGKAEONRQCBRD-UHFFFAOYSA-N	419.463	-0.248	30	20	HBED	
C[C@H](OC(=O)CNS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC[C@H](C(N)=O)C1	913300725	ABXRNKPWCDMEED-JSGCOSHPSA-N	422.463	-0.508	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccc3c(c2)CCC3)c(=O)n1CC(N)=O	1323281800	CXTFVVKUVKPDJE-UHFFFAOYSA-N	410.499	-0.089	30	20	HBED	
Cc1nn(C)c(N2CCN(S(=O)(=O)CCCN3CCN(C)CC3)CC2)c1C#N	1663409184	XKWBCHVHFUNMCN-UHFFFAOYSA-N	409.560	-0.311	30	20	HBED	
CC(C)NS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CC[C@@](F)(C#N)C1	1706657507	OUGWODZZLKPDHU-MLGOLLRUSA-N	413.479	-0.001	30	20	HBED	
O=C1CC(C(=O)N2CC[C@@]3(CN(C(=O)C#CC4(O)CCCCC4)CCO3)C2)=NN1	1778939686	PUSTZGPQJPADHT-HXUWFJFHSA-N	402.451	-0.609	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)N1CC[C@@]2(C1)CN(C(=O)[C@@H](C)S)CCO2	1779180983	BZIDWQPBWACPQU-VEVIJQCQSA-N	407.496	-0.257	30	20	HBED	
N#Cc1cccc(C(=O)N2CC[C@]3(C2)CN(C(=O)[C@H](O)N2CCOCC2)CCO3)c1	1780597779	YRLFRERCFXKAPN-FPOVZHCZSA-N	414.462	-0.348	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)CNC(=O)c1cccs1)CCO2	1783558364	YBIMOCHKDRGWSU-SFHVURJKSA-N	405.432	-0.604	30	20	HBED	
C#CCCCC(=O)N1CC[C@]2(C1)CN(C(=O)Cn1cc(C)c(O)nc1=O)CCO2	1783912799	VBWGRTYNJOTUKB-FQEVSTJZSA-N	402.451	-0.109	30	20	HBED	
COC(=O)NCC(=O)N1CC[C@]2(CN(C(=O)/C=N/O[C@@H]3CCCCO3)CCO2)C1	1784259973	PSOYKZCZWCMPRH-XNHYIXHQSA-N	412.443	-0.299	30	20	HBED	
COc1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)Cn2cncn2)c(C#N)c1	1795852499	UTLLSTJMWQWXDO-UPHUGPLXSA-N	424.461	-0.009	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)NC(=O)NCC	1797697483	ISUYBPZSJBPBMW-RBGFHDKUSA-N	410.515	-0.143	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](O)N1CCOCC1	1798486729	GAEQBQCGASDMDN-YVSFHVDLSA-N	407.515	-0.443	30	20	HBED	
C=CCC(F)(F)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](COC)NC(C)=O)C2	1800547004	PJCAIWVPGUJPSL-LXTVHRRPSA-N	403.426	-0.062	30	20	HBED	
CN(CC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)/C=N/N1CCCCC1)C2)C(=O)C(=O)O	1801329406	XDDVRLPZBIFBNB-JJYPKFLDSA-N	407.471	-0.361	30	20	HBED	
C#CCCC(=O)Nc1nc2c(s1)C[C@H](NC(=O)c1cc(=O)n3[nH]nnc3n1)CC2	1828091728	QLTZIPSJNDIZPS-SECBINFHSA-N	412.435	-0.092	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)CCN3CCOCC3)C2)C1	1830055981	JMILNRULULDWRC-FQEVSTJZSA-N	408.499	-0.285	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)CCS(C)(=O)=O)C2)C1	1830062995	GMHYVODALURXMS-KRWDZBQOSA-N	401.485	-0.573	30	20	HBED	
CC[C@H](O)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1830521262	NDPFJRUEFOBDAF-CPYHTNDESA-N	413.471	-0.257	30	20	HBED	
N#CCC(=O)N1CCC(N2CCC(NC(=O)c3cc(=O)n4[nH]cnc4n3)CC2)CC1	1834796102	JDZMFRMQYSDKGM-UHFFFAOYSA-N	412.454	-0.484	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCCC3=O)CCO2)C1	1835405851	POOWZAQDSFDQGZ-OXQOHEQNSA-N	407.467	-0.897	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3cncn3)CCO2)C1	1836136018	IVIIMERUSKHOKR-KXBFYZLASA-N	407.471	-0.692	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(COCCN(C(=O)Cn3nccn3)C2)C1	1837445242	LQACGRDENPSBAZ-VVJWVBNBSA-N	419.486	-0.794	30	20	HBED	
N#Cc1ccc(CC(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)CN(CCO)CCO)cc1	1847309482	MAVKRACKRWALAW-OALUTQOASA-N	400.479	-0.411	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C(N)=O)cc2)C1=O	410112929	LEDXVVXAJSWVEU-DOMZBBRYSA-N	408.480	-0.302	30	20	HBED	
CCOC(=O)C1CCN(C(=O)CN(C)S(=O)(=O)N(CCC#N)CCOC)CC1	410145274	YIVYAPWHRVDLGP-UHFFFAOYSA-N	418.516	-0.173	30	20	HBED	
COC(=O)[C@@H](O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1	438205774	BERDQOGRMBBTFW-LRDDRELGSA-N	409.464	-0.002	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN([C@H]1CC(=O)N(c3ccc(C#N)cc3)C1=O)C2	466403388	GLIJRSHNBIHFCM-HNNXBMFYSA-N	423.433	-0.848	30	20	HBED	
COC(=O)CC[C@H](NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1)C(=O)OC	470669388	KAEWUZGAYHAMAC-RISCZKNCSA-N	411.436	-0.164	30	20	HBED	
COC(=O)C[C@H]1C(=O)NCCN1CC(=O)N1CCN([C@H](C#N)c2cccs2)CC1	537260414	UUKMWSSZVXAHNN-LSDHHAIUSA-N	419.507	-0.180	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)N1CC(OCC(=O)N(C)C)C1	542341565	XAPHMADSXACNGB-UHFFFAOYSA-N	404.423	-0.162	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1C1CCN(C)CC1	556781942	UEFBJDGZBNUJSA-UHFFFAOYSA-N	400.508	-0.533	30	20	HBED	
COCCO[C@@H]1C[C@H](CO)CN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1	564531132	LTAGVYZPOXHTAL-JKSUJKDBSA-N	411.480	-0.291	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCC(C)(C)N2C[C@@H](C)O[C@H](C)C2)CC1	576365285	UTRZORDQBDUOEJ-IAGOWNOFSA-N	423.558	-0.563	30	20	HBED	
CNS(=O)(=O)[C@H]1CCCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1	733275968	LJVRYHIWWNJVDB-NSHDSACASA-N	400.482	-0.735	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCc1cc(=O)n(C)c(=O)n1C	767680575	RNIGQVLDSIRFFK-LLVKDONJSA-N	406.420	-0.634	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)Cc2cccc(OCC(=O)NC)c2)CC1	772454560	ZGKFTLVBZYPOTN-UHFFFAOYSA-N	400.479	-0.362	30	20	HBED	
C[C@@H](C#N)CN(C)S(=O)(=O)NCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1	800013866	KGTGSJTWNJJCOU-ZDUSSCGKSA-N	403.505	-0.008	30	20	HBED	
N#Cc1ccc(NCCNC(=O)N2CCN(C(=O)CN3CCOCC3)CC2)nc1	916520836	SQQXPPOVVUANNS-UHFFFAOYSA-N	401.471	-0.449	30	20	HBED	
C#CCNC(=O)C1CCN(C(=O)[C@H](CCC(N)=O)N2C(=O)c3ccccc3C2=O)CC1	1325251755	ANYQCVQNTQONGA-KRWDZBQOSA-N	424.457	-0.095	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CCS(=O)(=O)c2ccc(OC)cc2)CC1	1332853725	SKQVFMFCEPMCMZ-UHFFFAOYSA-N	407.492	-0.247	30	20	HBED	
N#Cc1ccc(N2C[C@@H](C(=O)N3CCN(C(=O)Cn4cnnn4)CC3)CC2=O)cc1	1337952150	OFRPDCSKXFSLCK-HNNXBMFYSA-N	408.422	-0.731	30	20	HBED	
CS(=O)(=O)C1(Cn2c(CN3CCCC3=O)nnc2N2CCO[C@@H](C#N)C2)CC1	1620149873	UZGNGVZZYCEJHY-ZDUSSCGKSA-N	408.484	-0.294	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CCCC(=O)N(C)C	1706890436	NXLPBWKNRRXFLA-STQMWFEESA-N	413.504	-0.515	30	20	HBED	
O=C1NCCCn2nc(C(=O)N3CC[C@]4(CN(C(=O)C#CC5CC5)CCO4)C3)cc21	1778379084	CFSNFQYJBGHCGU-NRFANRHFSA-N	411.462	-0.127	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CC[C@]2(C1)CN(C(=O)[C@H](S)C(C)C)CCO2	1779310989	PPFUWQPKKROWKW-DAYGRLMNSA-N	401.529	-0.078	30	20	HBED	
Cc1cn(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC2CC2)c(=O)nc1O	1793262781	NRRVPUUQZQMEOS-JLVBRIDZSA-N	400.435	-0.740	30	20	HBED	
O=C(CN1CCCC1=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C/N=C/c1ccco1)C2	1795450410	GXPHIHQSIHFAND-NWSXDIEASA-N	402.451	-0.090	30	20	HBED	
C=CCSCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](O)NC(=O)OCC	1797584671	UKGHLCYYWNAQKN-LMWOUKEDSA-N	401.485	-0.440	30	20	HBED	
N#Cc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C[C@H]2NC(=O)NC2=O)C3)cc1	1798921031	XZFLMADDCLICJF-JYYAWHABSA-N	411.418	-0.640	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)O)C2	1802128856	UPURZLSAISMNTD-RBZJEDDUSA-N	409.483	-0.127	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)Cn3cnnn3)CC2)CC1	1833464662	LXPOMGMTWDAXIS-HNNXBMFYSA-N	403.487	-0.717	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@]3(CN(C(=O)CCC(N)=O)CCO3)C2)c1	1839864728	LQBNJMUGJBZLSN-FQEVSTJZSA-N	400.435	-0.106	30	20	HBED	
CC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)N1CCCC12CN(C(=O)C#CC(=O)O)C2	1841433944	IJDUXQDWQFSIHS-AWEZNQCLSA-N	419.434	-0.144	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC12CN(C(=O)CNC(=N)N)C2	1847069400	MYAMDMKOILEQJA-ZDUSSCGKSA-N	406.487	-0.411	30	20	HBED	
C[C@]1(C(N)=O)CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1	483277318	DGPCZGOUIGYNOS-IBGZPJMESA-N	419.507	-0.412	30	20	HBED	
CN1CC[C@H](N(C)CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O	511610859	OMBPHRDUWVYXQE-INIZCTEOSA-N	419.507	-0.446	30	20	HBED	
COC(=O)[C@@H]1CNC(=O)CN1S(=O)(=O)c1cccc(Br)c1C#N	572068284	VZNIUNKVYABMJE-JTQLQIEISA-N	402.226	-0.017	30	20	HBED	
C=C(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(S(=O)(=O)CC)CC1	574341644	FJSQUZYNRQJEGR-CYBMUJFWSA-N	420.561	-0.064	30	20	HBED	
CC(C)CNC(=O)C(C#N)=c1sc(=Cc2cnn(C(C)C)c2)c(=O)n1CC(N)=O	732796289	BMBRPKHDVQOATG-UHFFFAOYSA-N	416.507	-0.552	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2F)CC1	733149731	PPTOIUDASZEULZ-UHFFFAOYSA-N	424.498	-0.027	30	20	HBED	
COCc1nc2n(n1)C[C@@H](NC(=O)C/N=C1/NS(=O)(=O)c3ccccc31)CC2	758329511	YVWICHZWGFKCRN-NSHDSACASA-N	404.452	-0.406	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN([C@@H](C)C(=O)NC2CC2)CC1)c1cc[nH]n1	770820532	BZBCFUOTDPBBPZ-ZDUSSCGKSA-N	420.470	-0.495	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CC1	798323698	BJCHCKCJYFILPS-UHFFFAOYSA-N	412.899	-0.115	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2cnn(CC(F)F)c2)c1=O	814251200	FHQQBLMVZSVPTO-UHFFFAOYSA-N	403.414	-0.214	30	20	HBED	
COc1ccc(NC(=O)C(=O)NCCNc2ccc(C#N)cn2)cc1OCC(N)=O	915777641	MBAIYPLPKVLJIW-UHFFFAOYSA-N	412.406	-0.007	30	20	HBED	
CS(=O)(=O)N1CCC(N(CC(F)F)S(=O)(=O)N2CCO[C@H](C#N)C2)CC1	1116925759	CLWUYTWOIQNFNB-GFCCVEGCSA-N	416.472	-0.553	30	20	HBED	
NS(=O)(=O)C1CCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CC1	1320740670	XWHXSTHERXGIHK-UHFFFAOYSA-N	414.509	-0.215	30	20	HBED	
N#Cc1ccc(N2CC[C@H](N[C@H]3CS(=O)(=O)C[C@H]3N3CCOCC3)C2=O)cc1	1473264610	VPFIZLHDNSEOQE-OKZBNKHCSA-N	404.492	-0.249	30	20	HBED	
Cn1c(=O)[nH]c(N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C#N)c1=O	1611747433	OMCGACBTUAJNKM-UHFFFAOYSA-N	407.427	-0.015	30	20	HBED	
COc1ccc(CC(=O)N2CC[C@]3(C2)CN(C(=O)[C@@H](N)CN)CCO3)c(C#N)c1	1781172375	NGQBEIWCMMDDIC-PXNSSMCTSA-N	401.467	-0.775	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H]3CCNC(=O)C3)C2)C1	1784040968	RRGBBOCFDTXNCC-QRWLVFNGSA-N	407.467	-0.148	30	20	HBED	
CC(C)(C)OC(=O)NCCC(=O)N1CC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1785338600	MPVKQDOQHDESHN-IBGZPJMESA-N	409.439	-0.181	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](COC)NC(C)=O)[C@H]2C1	1788772513	KKZBMVBDAKEYRQ-FUJDEKNSSA-N	409.483	-0.845	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1noc(C)n1	1794054985	LXWGCJAOJLOEAZ-PXAQZEHQSA-N	403.439	-0.631	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc2n(n1)CCNC2=O	1794971949	FMNVQKDNWSFXMB-VWPFQQQWSA-N	417.466	-0.579	30	20	HBED	
O=C(C#Cc1ccccc1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@@H]1NC(=O)NC1=O)C2	1795274721	OOHOWJYRXISKBJ-RCJHGTSTSA-N	410.430	-0.774	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)CN1C(=O)CNC1=O)C2	1800105898	QXQFZCNYSBLFCR-BTTYYORXSA-N	406.439	-0.314	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnc(-c3ccccn3)nc1)C2	1800773317	KIMPGSJLIDKCEB-CCWDJLKJSA-N	421.413	-0.170	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2)n1cncn1	1801357455	HFBJKEGCGKBOJF-LVQVYYBASA-N	403.487	-0.289	30	20	HBED	
CN1N=C(C(=O)N2CC[C@@H](CNC(=O)C#CC(=O)O)[C@@H]2c2cccnc2)CCC1=O	1812875267	SZKSJKAVWDYSJT-LIRRHRJNSA-N	411.418	-0.216	30	20	HBED	
C[C@H](S)C(=O)NC[C@@H]1CCN(C(=O)CN2CC(=O)NC2=O)[C@@H]1c1cccnc1	1813036124	QDHPIBXAYXXTIO-DETPVDSQSA-N	405.480	-0.043	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCCC[C@@H]1c1cc(NC(=O)CN(C)C(=O)C(=O)O)n[nH]1	1821713629	ORVMVEOZYUPZLU-GXTWGEPZSA-N	419.438	-0.017	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3n[nH]c(C)c3F)C2)C1	1831392063	ZHIBCZPTAXAIQL-LIRRHRJNSA-N	408.430	-0.034	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccc(S(C)(=O)=O)cn1)CCO2	1833599572	NKXWXSRXZFSTQL-SFHVURJKSA-N	407.448	-0.812	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C(=O)OC)CC1)CCO2	1839895856	YQBNZMBOIVUWDR-HNAYVOBHSA-N	408.451	-0.566	30	20	HBED	
Cn1nc2c(c1C(=O)N1CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C1)CCC2	1840044759	VUVNEVITNKYNGM-HXUWFJFHSA-N	416.434	-0.933	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@@H]2[C@H]4COC[C@H]42)CCO3)c1	1840608488	CQGTUSKRORIJSK-VZHLBOQGSA-N	400.435	-0.151	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC4(CCCN4C(=O)CC[C@H](N)C(N)=O)C3)c2c1	1842946858	IIWAYQSZEOWBLN-AWEZNQCLSA-N	409.450	-0.156	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC2(CCCN2C(=O)c2cc(=O)n3[nH]cnc3n2)C1	1843008261	NTLKMGCZWORNMH-PLNGDYQASA-N	411.422	-0.907	30	20	HBED	
N#Cc1cccc(-n2ccc(C(=O)N3CCN([C@@H]4CS(=O)(=O)C[C@H]4O)CC3)n2)c1	409613016	UKUXGBBVCCVUGF-QZTJIDSGSA-N	415.475	-0.340	30	20	HBED	
C[C@H](O)CN1CCN(C(=O)C(=O)Nc2ccn(-c3cccc(F)c3C#N)n2)CC1	427029890	KOPDZVCQMDTKAM-ZDUSSCGKSA-N	400.414	0.347	30	20	HBED	
CCS(=O)(=O)N1CC(CNC(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)C1	439058991	WEIKQDGJDFESAL-CYBMUJFWSA-N	407.500	-0.150	30	20	HBED	
COc1cc(C#N)ccc1S(=O)(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	463688472	VCZUHVJJYDVIHB-UHFFFAOYSA-N	422.463	-0.741	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H]2CCN(c3ccccc3OC)C2=O)C1=O	465183182	IEDRNTVABUKCQB-GFCCVEGCSA-N	400.391	-0.107	30	20	HBED	
N#Cc1cc(F)ccc1S(=O)(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	465396365	SLYGRZZUMVGXHU-UHFFFAOYSA-N	410.427	-0.611	30	20	HBED	
COCCn1ccc(NC(=O)C(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)n1	472850836	GTBWGOJCGUZQNH-UHFFFAOYSA-N	400.443	-0.270	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC1CCN(S(C)(=O)=O)CC1	480115651	FXBRKRJWCDMUNE-GFCCVEGCSA-N	414.509	-0.235	30	20	HBED	
COc1cc(C#N)ccc1OCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	502736541	HRJQBRFCJRQJKQ-HUUCEWRRSA-N	409.464	-0.440	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1-c1cnn(CC)c1	522385094	KMAWYHBRFSVUKL-UHFFFAOYSA-N	409.475	-0.346	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)NCCS(=O)(=O)c1ccccc1	550934153	WWIIWSJYRTUICV-UHFFFAOYSA-N	418.479	-0.155	30	20	HBED	
COCCN1CC[C@H](NC(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	553396149	WPDYSSXXRGKUHH-ZWKOTPCHSA-N	413.478	-0.388	30	20	HBED	
N#Cc1ccc(N2CCN(C(=O)C(=O)NCc3nnc4n3CCOC4)CC2)c(F)c1	589211231	SKXZODLTFYAHKK-UHFFFAOYSA-N	413.413	-0.216	30	20	HBED	
C=Cn1cc(C=c2sc(=C(C#N)C(=O)NC)n(-c3ccc(OC)nc3)c2=O)cn1	772316527	SFZNWIXQXXRDKJ-UHFFFAOYSA-N	408.443	-0.151	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCCN(Cc2ccccc2)S(C)(=O)=O)C1=O	791359808	JCZDVXAUBQXPKB-UHFFFAOYSA-N	423.447	-0.032	30	20	HBED	
CS(=O)(=O)N1CCN(CCNC(=O)N2CCN(c3ccc(C#N)cc3)CC2)CC1	1225994737	WFJUACNVXHPPRE-UHFFFAOYSA-N	420.539	-0.033	30	20	HBED	
Cn1nc(S(C)(=O)=O)c2c(=O)n(CC(=O)NCc3cccc(C#N)c3)cnc21	1256059929	QUGWAPLKWUUTQY-UHFFFAOYSA-N	400.420	-0.278	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](O)N3CCOCC3)C2)C1	1779097874	SPWLYJHJDIJKRF-HHXXYDBFSA-N	412.487	-0.732	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CCO[C@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1	1779135975	LORMXWYYRHKMJU-QZAHWVOCSA-N	422.438	-0.407	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CNC(=O)O3)C[C@@H]21	1789890023	DVEPVZNUOYMSJC-AJNGGQMLSA-N	409.439	-0.416	30	20	HBED	
N#Cc1ccc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C(O)O)C3)c(C(F)(F)F)n1	1795993956	GCIQZLVNABXTNZ-BZBKMWRSSA-N	414.340	-0.514	30	20	HBED	
COc1cc(C#N)cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CNC(C)=O)C3)c1	1798579705	MRQIPIQVQXZXTH-HGKCTWBKSA-N	400.435	-0.094	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3nnc(C)o3)C2)C1	1831393887	QOLNDQCNBHXDEK-LIRRHRJNSA-N	406.439	-0.585	30	20	HBED	
N#CCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3CC[C@@H]4CCC(=O)N4C3)C2)C1	1834765932	NARJJTMZYYYUMM-RZQQEMMASA-N	404.467	-0.243	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CCOC1)CCO2	1840532264	LDDRXUQSTXWHNO-WVYCKABHSA-N	407.467	-0.662	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2CC3(CCCN3C(=O)CN(CCO)CCO)C2)c1	1846034529	CBVACVCPUHZEGD-UHFFFAOYSA-N	400.479	-0.030	30	20	HBED	
COC(=O)[C@@H](C)N(C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	483426055	LANIYEGUVMMJQR-CQSZACIVSA-N	408.480	-0.116	30	20	HBED	
Cn1cc(S(=O)(=O)N[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)c(=O)n(C)c1=O	503868970	GLKXFIMYZWLMCZ-AWEZNQCLSA-N	417.447	-0.570	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)NC[C@H]1CCN(S(C)(=O)=O)C1	510333887	BDMZITADRAMMJF-UONOGXRCSA-N	407.500	-0.150	30	20	HBED	
N#Cc1c(F)cccc1-n1ccc(NC(=O)C(=O)NC[C@@H]2CC[C@H](C(N)=O)O2)n1	513288517	DBKBKMYTAMSWIN-IINYFYTJSA-N	400.370	-0.029	30	20	HBED	
CS(=O)(=O)N[C@@H]1CCC[C@H]1CNC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	568809602	YXFRKDZZSVKELZ-DZGCQCFKSA-N	414.509	-0.329	30	20	HBED	
C=CCCOCCNC(=O)C(=O)N1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1	572073393	AQUTUONWFITRDV-UHFFFAOYSA-N	413.500	-0.730	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)C(=O)NCc3ccc(C(N)=O)nc3)C2=O)cc1	577653487	ZLLMZJMVZUNOBG-QGZVFWFLSA-N	420.429	-0.414	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)CC1	728535067	XDGGHXHSBCPZLZ-OAHLLOKOSA-N	418.519	-0.096	30	20	HBED	
Cc1ccn(CN2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)c(=O)c1C#N	758197275	HGTZXHXIDAFMPI-AWEZNQCLSA-N	414.509	-0.880	30	20	HBED	
Cn1cc(S(=O)(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)c(=O)n(C)c1=O	758642959	SKYMBBDOZFSUJL-QWRGUYRKSA-N	413.456	-0.879	30	20	HBED	
C#CCN1CCN(C(=O)CN2C(=O)N[C@@]3(CCN(Cc4ccccc4)C3)C2=O)CC1	767142530	WCKOKZRHVAQJEL-JOCHJYFZSA-N	409.490	-0.040	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2O)CC1	767956431	XCFBSHAIKOPVAC-UHFFFAOYSA-N	408.480	-0.850	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@H](O)[C@H](O)c2nc3ccccc3s2)CC1	779510973	DJPLDTJUJBWFOL-DLBZAZTESA-N	402.476	-0.416	30	20	HBED	
N#Cc1cnn2c(O)cc(COC(=O)C3=CN4CCS(=O)(=O)N=C4C=C3)nc12	782089750	IDDPAYKGGXGYSR-UHFFFAOYSA-N	400.376	-0.153	30	20	HBED	
CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cn(C)nc2C(F)F)c1=O	812275439	JALLADYIAIPEPE-UHFFFAOYSA-N	411.434	-0.134	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)CN1CCN(C)C(=O)C1	996934818	NKEKGHZYCNUQPF-WDHIOAMHSA-N	404.511	-0.010	30	20	HBED	
C[C@H](NC(=O)COC(=O)CCN/C(O)=C1\N=CC=CC1=O)C(=O)N1CCCCC1	1252074293	QNGLSMVYUZLMSE-BZSIDJSBSA-N	406.439	-0.037	30	20	HBED	
CN(CCNS(C)(=O)=O)C(=O)CC[C@@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O	1318812615	LNXONHVCLJWYCN-AWEZNQCLSA-N	407.452	-0.229	30	20	HBED	
N#C[C@]1(C(=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)CC12CCCC2	1565965920	SYXOKJQDLSSVNX-BEFAXECRSA-N	408.524	-0.092	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@]2(CN(C(=O)[C@@H](COC)NC(C)=O)CCO2)C1	1778973039	YRTOINWAQCFSOR-GUXCAODWSA-N	411.499	-0.460	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cnn3cccnc13)C2	1782010383	LFSKEKQWWPKNES-FOIQADDNSA-N	411.418	-0.055	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@]2(C1)CN(C(=O)CCNC(=O)c1ccc[nH]1)CCO2	1783558312	WVJOINVUDXUIJM-IBGZPJMESA-N	402.407	-0.948	30	20	HBED	
C[C@H](C(=O)N1CCO[C@]2(CCN(C(=O)C#CC(=O)O)C2)C1)N1CSCSC1	1783565837	ZYPHOSIKGVUIIS-DYVFJYSZSA-N	413.521	-0.053	30	20	HBED	
CC(C)[C@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](O)N3CCOCC3)C[C@@H]21	1784535911	FRGZFVGBEBUYQR-IQWQSGHPSA-N	415.556	-0.429	30	20	HBED	
Cc1nc2ncccn2c1C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C#CC(=O)O)C[C@@H]21	1787982744	LXKQZIBUMGTPRT-KKUMJFAQSA-N	411.418	-0.281	30	20	HBED	
Cn1cnc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)COc2ccccc2C#N)C3)n1	1794594498	RVJWWGVZGBVVNC-JLVBRIDZSA-N	410.434	-0.031	30	20	HBED	
C=CC[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(=O)n2[nH]cnc2n1	1795732142	HEKVEUXTXRGLID-JFILPPLUSA-N	400.439	-0.167	30	20	HBED	
C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H](N)CN	1796784719	UXEGIGIEXCGJSU-XFIYOXNOSA-N	407.515	-0.173	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CCc1nc(N)n[nH]1	1798306116	GMZLHWUOCLVBLT-LDPDCKCHSA-N	401.471	-0.184	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C[C@@](C)(O)CC(=O)O)C2	1799395991	MBOGGKRLXDCKRB-VUWABONQSA-N	413.471	-0.007	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CCC(F)(F)C1)CCO2	1829658292	NEHULNMXUNINCM-GUYCJALGSA-N	400.378	-0.034	30	20	HBED	
CC(C)[C@H](O)C(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/N3CCCCC3)C2)C1	1830867331	SBZWCMTXUFQIMG-UAOQYHQXSA-N	410.515	-0.069	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](O)C(C)C)CCO2	1830871903	OHSZPUJFUMXNFX-XLIONFOSSA-N	412.483	-0.031	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3ccncc3=O)C2)C1	1831496672	ZXZHHKPSCUBYRB-PKOBYXMFSA-N	424.523	-0.346	30	20	HBED	
O=C(C#CC1CC1)N1CCOC[C@@]2(C1)CN(C(=O)CCN1C(=O)C=CC1=O)CCO2	1832015454	TWKIQHATPPLQIH-OAQYLSRUSA-N	415.446	-0.829	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](C)NC(=O)C=C)CCO2)C1	1837692953	BXHGLMNQJRQUAD-JXXFODFXSA-N	407.467	-0.828	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1837735085	FPNGQDONSNLSMG-JXFKEZNVSA-N	422.482	-0.712	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ncon3)C2)C1	1839175132	QOHMNYCNPXNSPQ-GOSISDBHSA-N	408.411	-0.351	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3nccn3)C2)C1)C(F)(F)F	1839894243	RHQSLHYBTKGRKJ-OAHLLOKOSA-N	403.361	-0.147	30	20	HBED	
Cc1nn(C)c(C)c1C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840039686	DBDCEAQSMZKCSN-IBGZPJMESA-N	404.423	-0.805	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CCCOC1)CCO2	1840871618	RAYKJUFBNCHAKL-FOGAVDIQSA-N	421.494	-0.272	30	20	HBED	
C=C(C)[C@H]1OCC[C@@H]1CNC(=O)C(=O)Nc1ccn(CC(=O)N2CCOCC2)n1	437038585	PMFHTAHPZJRDSA-RHSMWYFYSA-N	405.455	-0.222	30	20	HBED	
C=C[C@@](C)(CCOC)C(=O)N1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	438023284	KHFWIJQMHAZPSO-QAPCUYQASA-N	401.529	-0.337	30	20	HBED	
N#Cc1ccc(OC2CN(C(=O)CNS(=O)(=O)c3c[nH]c(C(N)=O)c3)C2)cc1	461742962	OKWQCETXDIAVDD-UHFFFAOYSA-N	403.420	-0.447	30	20	HBED	
CNC(=O)CN1CCC(NC(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	480302567	UNBGXCWQDFTRHJ-CYBMUJFWSA-N	407.496	-0.448	30	20	HBED	
CNC(=O)N[C@H]1CCN(C(=O)C(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)C1	521103034	TVYMSNQVVPQIOU-GOEBONIOSA-N	412.450	-0.300	30	20	HBED	
N#Cc1cncn(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1=O	575369944	HTWJMYUETUICCW-UHFFFAOYSA-N	405.411	-0.213	30	20	HBED	
CNS(=O)(=O)C[C@H]1CCCN1C(=O)CNS(=O)(=O)c1ccc(C#N)cc1	581638560	YQDIWEOAIFSDRS-CYBMUJFWSA-N	400.482	-0.623	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)NC[C@H]2Cc3ccccc3O2)C1=O	726043492	VLGPHYBLMSUHPD-CYBMUJFWSA-N	401.375	-0.374	30	20	HBED	
CCOC(=O)N1CCN(S(=O)(=O)NCCN/C(O)=C2\N=CC=CC2=O)CC1	731850981	BDAIOFFTRWNJJT-BUHFOSPRSA-N	401.445	-0.879	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1	747279626	YIFDKVYQMOLMKK-UHFFFAOYSA-N	403.468	-0.892	30	20	HBED	
CNS(=O)(=O)[C@H]1CCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)C1	750518975	WATOJQQAGSEWCO-LBPRGKRZSA-N	414.509	-0.345	30	20	HBED	
CS(=O)(=O)N1CCN(S(=O)(=O)N2CCO[C@H](c3cccc(C#N)c3)C2)CC1	761328600	AJCYOGXELNCDLU-INIZCTEOSA-N	414.509	-0.246	30	20	HBED	
COC(=O)Cn1cc(CCOC(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)nn1	772678244	DQTGGCBMSGLPKE-GFCCVEGCSA-N	421.435	-0.225	30	20	HBED	
CN(C)C(=O)Cn1c(=C(C#N)C#N)sc(=Cc2ccc(-n3cncn3)c(F)c2)c1=O	918729307	AUTZTMZDVRBDHZ-UHFFFAOYSA-N	423.433	-0.256	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)COc2cccnn2)C1	1782519228	DULDOSQHVWKRFL-AUUYWEPGSA-N	402.407	-0.543	30	20	HBED	
COC(=O)[C@@H]1CC[C@@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC(=O)O)C[C@@H]32)C1	1784084932	XFGLHAOEFRPQRY-OWYFMNJBSA-N	406.435	-0.357	30	20	HBED	
Cn1nncc1C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/N3CCCCC3)C[C@@H]21	1785465743	QJNSCUVEUSNBRF-RJKWBWEDSA-N	403.487	-0.120	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ccc4c(c3)CNC4=O)C[C@@H]21	1791076829	JEXKUUQJLDXMRZ-JQFCIGGWSA-N	411.414	-0.389	30	20	HBED	
C=CCSCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)NS(=O)(=O)CC	1793310251	DIGRMVJBAQWHJQ-AYDFFVQHSA-N	419.569	-0.177	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@@H]2CNC(=O)O2)c1	1793419751	NHKMFXBUPBEQMP-FSDCSDTHSA-N	414.418	-0.122	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1cc([N+](=O)[O-])cn1	1794004348	QVZSIJGYKNZAIK-YXPYIKCWSA-N	421.454	-0.046	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@H](C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CC#N)[C@@H](O)C1	1795085448	HJTDTNZQMRVVCP-PFFSRIRZSA-N	422.482	-0.283	30	20	HBED	
N#Cc1ccccc1OCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNC(N)=O)C2	1801992394	CAKZNRGNQQXNCP-ZSBFGKGUSA-N	401.423	-0.805	30	20	HBED	
C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)O	1802150555	JKKOTUKPCYHDDF-OCVGTWLNSA-N	409.483	-0.127	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@@H]1CCN(C(=O)CC[C@@H](N)C(N)=O)[C@@H]1c1cccnc1	1803542589	IEKMCXCSEVRVLV-NOCIGQNYSA-N	415.494	-0.282	30	20	HBED	
C=C1CC(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@H](O)NC(=O)OCC)C3)C2)C1	1829669049	OFJUUKMWGRHWON-KXBFYZLASA-N	411.455	-0.527	30	20	HBED	
O=C(O)C#CC(=O)N1CCC([C@H]2CCCCN2C(=O)Cn2ccncc2=O)CC1	1831107780	MXQISSJLKUHZKH-MRXNPFEDSA-N	400.435	-0.049	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H](C)NC(=O)CC)CCO2)C1	1831174528	BXLQCSGXFXEAKP-RZQQEMMASA-N	409.483	-0.604	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ncn(C)n3)CCO2)C1	1833881232	LRPITKZZWHAZBG-IFXJQAMLSA-N	407.471	-0.542	30	20	HBED	
N#CCC(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)c3cccs3)C2)C1	1834756278	SFOUGOSSDORPQV-GOSISDBHSA-N	406.464	-0.152	30	20	HBED	
N#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C(=O)O)ncn3)C2)C1	1835354082	LKFNDQOWOURIPS-GOSISDBHSA-N	403.395	-0.451	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](CC)NC)CCO2	1835901627	OSOSWKVWIJCPAF-YCLSTDHLSA-N	408.499	-0.701	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(COCCN(C(=O)[C@@H]3C=CCN3)C2)C1	1837443400	JCTJVGUSQHMIFT-NXOUIPOBSA-N	405.499	-0.558	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)NC(C)=O)CCO2)C1	1839879697	ZSONVWYUGQWGCA-UVFQYZLESA-N	411.499	-0.460	30	20	HBED	
C#CCCCCC(=O)N1CCO[C@]2(COCCN(C(=O)CS(C)(=O)=O)C2)C1	1840292334	ISWJSJVHZDRIIL-GOSISDBHSA-N	400.497	-0.319	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@@H](Cc2ccccc2)C(C)=O)c1=O	7394537	CDBXXEMPNZFGEG-KRWDZBQOSA-N	412.446	-0.140	30	20	HBED	
CC1(C#N)CN(C(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c2ccc3c(c2)OCCO3)C1	435930818	PPHVNCYXKKEYPB-CYBMUJFWSA-N	422.463	-0.258	30	20	HBED	
CN(CC(=O)N1CCOCC1)C(=O)C(=O)Nc1ccn(-c2cccc(F)c2C#N)n1	437149193	KOTYFZNMNXIEAA-UHFFFAOYSA-N	414.397	0.139	30	20	HBED	
CCN(C(=O)CN1CCN(c2c(C#N)c(C)nn2C)CC1)[C@@H]1CCS(=O)(=O)C1	472151974	GVOSOOZOHWMXHA-OAHLLOKOSA-N	408.528	-0.242	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCCN1CCC[C@@H](C(N)=O)C1	481494045	OMSVKWWSDKARHQ-GOEBONIOSA-N	421.523	-0.071	30	20	HBED	
CCO[C@H]1COCC[C@H]1NC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1	502039114	GMHZHRMVXTZDQE-CVEARBPZSA-N	404.471	-0.441	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)N1CCN(S(=O)(=O)N(C)[C@@H](C)CC#N)[C@H](C)C1	509178765	MXYFEMVKHUUMDU-SOUVJXGZSA-N	420.561	-0.050	30	20	HBED	
C=CCN(C(=O)C(=O)NC[C@@H](C)S(N)(=O)=O)[C@@H](C)c1cccc(-n2cnnn2)c1	557905693	PIQFOPAOJROIPS-OLZOCXBDSA-N	421.483	-0.469	30	20	HBED	
C[C@H]1CN(C(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)C[C@H](C)S1(=O)=O	558543032	CZGOUAKGTZMIMV-STQMWFEESA-N	416.463	0.171	30	20	HBED	
CCCN(CCC)S(=O)(=O)N1CCN(C(=O)NCCn2cnc(C#N)n2)CC1	578241019	PZCKZMVBNRFQEB-UHFFFAOYSA-N	412.520	-0.156	30	20	HBED	
C=CC[C@@H](CO)NC(=O)C(=O)N1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21	680447740	WKPWQIUDQHLFIL-YOEHRIQHSA-N	403.435	-0.307	30	20	HBED	
CCN1C(=O)[C@@H]2CN(C(=O)CC/N=C3/NS(=O)(=O)c4ccccc43)CCN2C1=O	752061909	LBKYAEMTXGTHEB-ZDUSSCGKSA-N	419.463	-0.390	30	20	HBED	
COc1cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)ccc1OC(C)=O	771891149	JRJQHEUUZJOMHM-UHFFFAOYSA-N	410.408	-0.670	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC[C@H]1CS(=O)(=O)NC)c1cc[nH]n1	772348923	YTFLNRXMPFCXPP-NSHDSACASA-N	401.445	-0.766	30	20	HBED	
N#Cc1ccc(NCCNC(=O)C(=O)NCCCn2nc3n(c2=O)CCCC3)nc1	793596052	XPOHVYBQDZJWGA-UHFFFAOYSA-N	412.454	-0.618	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCCOCC)sc(=Cc2c(C)cnn2C)c1=O	795197654	OYZRZQDLKHEUOR-UHFFFAOYSA-N	413.503	-0.369	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CCCc3nc(C)ncc32)CC1	806240513	XEZDIBJABCTOOX-KRWDZBQOSA-N	400.483	-0.275	30	20	HBED	
N#CCNC(=O)CN1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1	1109716206	XPVHHSVPDXHCET-JSRQGNBESA-N	403.483	-0.482	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@@H]3CCC(=O)N3)n2CC(=O)NCC(F)F)CCN1C1CC1	1303003008	ASYCKUBGLIMWFL-OLZOCXBDSA-N	422.440	-0.213	30	20	HBED	
CN1CC[C@@](O)(Cn2c(COc3ccc(C#N)cc3)nnc2N2CCNC(=O)C2)C1	1517410642	PJVNRNRFGTXDSF-FQEVSTJZSA-N	411.466	-0.268	30	20	HBED	
CCN1CC[C@H](Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCO[C@H](C#N)C2)C1	1728563492	DLNHAJYJXHEKHS-SOUVJXGZSA-N	411.532	-0.041	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(CCN(C(=O)c4cc(=O)nc5cccnn45)C3)C2)CC1	1780060507	CUYDVFPSHYYBOV-HXUWFJFHSA-N	408.418	-0.163	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC[C@]4(C3)CN(C(=O)[C@@H]3CNC(=O)O3)CCO4)c2c1	1782192500	KJCFQMQWVRCWSI-YWZLYKJASA-N	424.417	-0.014	30	20	HBED	
COc1ccc(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)[C@@H](N)CN)[C@H]3C2)c(C#N)c1	1787427815	YHCQVRULFRPEJL-QZHFEQFPSA-N	415.494	-0.625	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)C#N	1792631824	AFWFICMQMIPXOR-QKPAOTATSA-N	409.439	-0.379	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1CCOCC1)C2	1797708131	GGOXPYDYMTXWBA-SFNKJDCFSA-N	409.527	-0.129	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1CCN(C)CC1)C2	1797708367	UCQOEDXFOJKRBP-AJYBTWMASA-N	422.570	-0.213	30	20	HBED	
O=C(Cn1nccn1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1799410642	KYNGNIBGBYGSKO-LPUCPTHISA-N	406.443	-0.603	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COc1cccnn1	1801347851	HAHZBDHRWBFZGJ-CCWDJLKJSA-N	418.450	-0.046	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCS(C)(=O)=O	1801531469	MSNAOHCJKVXIHP-HGTKMLMNSA-N	403.501	-0.188	30	20	HBED	
CC(C)(C)OC(=O)NC[C@@H](O)CC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C#CC(=O)O	1801990867	WAHYWMKPFAPSED-XGUBFFRZSA-N	423.466	-0.012	30	20	HBED	
C#CCCC(=O)N1CC[C@H](CNC(=O)CN(CCO)CCO)[C@H]1c1cccnc1	1812719719	JKHUAFSOAFKHPS-WIYYLYMNSA-N	402.495	-0.213	30	20	HBED	
CN(CC(=O)N1CCCC[C@@H]1c1cc(NC(=O)C#CC(=O)O)n[nH]1)C(=O)C(=O)O	1822204955	DPAMEZQPALQNTN-LLVKDONJSA-N	405.367	-0.967	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CNC(=O)N(C)C)CCO2)C1	1830038497	JPRCONNSSSBMAX-BEFAXECRSA-N	412.487	-0.695	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CCc3ccoc3C1)CCO2	1830940863	XFHGQHFUZOKQMN-KKSFZXQISA-N	416.430	-0.071	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCOC3=O)C2)C1	1831483076	JTEYWYIZJDEEMT-MAUKXSAKSA-N	415.512	-0.151	30	20	HBED	
CN1CCN(CCC(=O)N2CCOC[C@@]3(C2)CN(C(=O)C2(C#N)CC2)CCO3)CC1	1835342664	IMTVUGYDXKJKJI-OAQYLSRUSA-N	419.526	-0.616	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(O)no3)C2)C1	1835678017	UWMBQMKNDNULMV-IBGZPJMESA-N	421.454	-0.268	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(COCCN(C(=O)Cn3cncn3)C2)C1	1837442218	SZWZAHXMYDCYNS-JNQCIGHESA-N	419.486	-0.794	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1	1837492649	NIBRYRJXUKHGDQ-UWJYYQICSA-N	421.494	-0.724	30	20	HBED	
CC(=O)NCC(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1839859615	VOYIQHCZYGIUGI-OAQYLSRUSA-N	421.494	-0.723	30	20	HBED	
CC(=O)N[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1839878659	HSVFXRXBRAVWTL-QUDBSRNBSA-N	420.466	-0.321	30	20	HBED	
Cc1ccc(C#N)cc1NC(=O)C(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	60629280	DJEXOQISROBKBS-UHFFFAOYSA-N	413.434	-0.665	30	20	HBED	
C[C@H]1C[C@H](C)CN(C(=O)CN2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)C1	301107802	VCBNHHHINRLUNE-GJZGRUSLSA-N	402.499	-0.418	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NCc2ccc(N3CCCS3(=O)=O)c(F)c2)CCO1	409509472	WTRIYXRYNIBMHD-CYBMUJFWSA-N	418.472	-0.076	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(S(=O)(=O)Cc1cccc(C#N)c1)C2	466728929	QWCVKOQUIYJLCB-UHFFFAOYSA-N	404.452	-0.650	30	20	HBED	
C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)NC2CC2)CC1	508850697	VZUNQQQRZHWDCH-ZDUSSCGKSA-N	411.532	-0.525	30	20	HBED	
Cn1c(=O)c2c(ncn2CCN2C[C@@H](C#N)[C@]3(C2)C(=O)Nc2ccccc23)n(C)c1=O	513672137	OMRODGTYDWSSNV-ASSNKEHSSA-N	419.445	-0.221	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)N[C@@H]1CCCN(S(=O)(=O)N(C)C)C1	518423074	PBGXDJRHUUDDFI-GFCCVEGCSA-N	412.520	-0.292	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2cc(C)ccc2F)c(=O)n1CC(N)=O	522647989	PWSRSRULGHKAQY-UHFFFAOYSA-N	418.450	-0.892	30	20	HBED	
O=C(CNC(=O)c1c[nH]c2ccccc2c1=O)NCCN/C(O)=C1/N=CC=CC1=O	731861239	QWUPIRYCRIJNPT-JZJYNLBNSA-N	409.402	-0.100	30	20	HBED	
N#Cc1cc([N+](=O)[O-])cnc1N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	747225532	IHAVYOUKWSUJFL-ZDUSSCGKSA-N	415.453	-0.500	30	20	HBED	
Cc1nc(S(=O)(=O)N2CCN(c3ccc(S(N)(=O)=O)cc3C#N)CC2)cn1C	765621428	TVWXQHYCHUUHKM-UHFFFAOYSA-N	424.508	-0.242	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)NCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	787776553	JLMOSDRGJDDCSH-DARAHFNDSA-N	422.445	-0.595	30	20	HBED	
C#CCC[C@@H](O)CNC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	799284309	CQJVQZROLUEDLN-OAHLLOKOSA-N	409.464	-0.464	30	20	HBED	
COc1ccc(F)cc1C=c1sc(=C(C#N)C#N)n(CCNS(C)(=O)=O)c1=O	812279332	PSLSUXXOUFXXKV-UHFFFAOYSA-N	422.463	-0.367	30	20	HBED	
C[C@H](CC(=O)N1CCC(C(=O)NCCO)CC1)/N=C1/NS(=O)(=O)c2ccccc21	1332145314	QKRITSHRKIKHIF-CYBMUJFWSA-N	422.507	-0.149	30	20	HBED	
N#C[C@@H](c1cccs1)N1CCN(C(=O)CN2CCN(CC(N)=O)C(=O)C2)CC1	1653851999	OHNZFKNRQBZKIR-AWEZNQCLSA-N	404.496	-0.914	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1779319096	UNUQJNBHIPCRPE-FXYZYZMWSA-N	423.514	-0.561	30	20	HBED	
CC(=O)OC[C@H](OC(C)=O)C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](C)S)C2)C1	1783893766	PNOYKOPONQGDAT-WHCBVINPSA-N	402.469	-0.371	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCN3C(=O)C=CC3=O)[C@H]2C1	1784802386	MBUCANBCEHWQSN-QAETUUGQSA-N	419.478	-0.128	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)Cn3ccccc3=O)[C@H]2C1	1787014142	ZFIAKEZHWYMACS-OWSLCNJRSA-N	401.463	-0.134	30	20	HBED	
N#Cc1c[nH]c(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)CN4C(=O)CNC4=O)C[C@@H]32)c1	1789343016	AXXSXAHURSJTAV-YDHLFZDLSA-N	414.422	-0.969	30	20	HBED	
N#CC1(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2cc(=O)n3[nH]cnc3n2)CCC1	1795732985	WMZYPYFIWRMFLB-JJLQDPRZSA-N	411.422	-0.685	30	20	HBED	
C=CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)N1CCN(C)CC1	1799181289	MICPBBXNFLWZMP-APAFKAMOSA-N	408.543	-0.197	30	20	HBED	
CCS(=O)(=O)CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)ON=C(C)C	1799389774	RPIZDZZILIWHTA-HGTKMLMNSA-N	403.501	-0.188	30	20	HBED	
C#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)CNC(=O)c1cccnc1)CCO2	1832731645	GSIXELZLTGOQNJ-NRFANRHFSA-N	414.462	-0.319	30	20	HBED	
Cc1nc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)ccc1F	1833467366	WJIFHCBNNIFHPQ-IBGZPJMESA-N	405.382	-0.313	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)CN3CCNC3=N)CC2)CC1	1834703126	CVQHSAUXHYNJGZ-MRXNPFEDSA-N	420.558	-0.011	30	20	HBED	
C=C1CC(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@H](COC)NC(C)=O)CCO3)C1	1837728023	RPILURZUUGDHJW-FXAWDEMLSA-N	409.483	-0.440	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3c[nH]c(=O)cn3)C2)C1	1839227214	NPMVKTDBDVBRBT-AUUYWEPGSA-N	421.454	-0.359	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)/C=N/O[C@@H]3CCCCO3)C2)C1	1840042382	RRIHZDADVCEZMI-SMFJMBPBSA-N	423.422	-0.940	30	20	HBED	
C=CCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc4n(n3)CCNC4=O)C2)C1	1840172361	IVSVHRFUTNSDEC-LJQANCHMSA-N	403.439	-0.727	30	20	HBED	
C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC12CN(C(=O)C1=NNC(=O)C1)C2	1847068320	AKFJTTCCVUTTOF-ZDUSSCGKSA-N	417.466	-0.018	30	20	HBED	
Cn1cnnc1COCC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	549424437	CRHISILCFABVEM-UHFFFAOYSA-N	404.452	-0.264	30	20	HBED	
C=C(C)CN1CCC(NC(=O)C(=O)N2CCN([C@H](C)C(=O)NC3CC3)CC2)CC1	553733926	KVOSOUJIPRKIQO-MRXNPFEDSA-N	405.543	-0.046	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)C(=O)N3CCC[C@H](CC(N)=O)C3)C2=O)cc1	569762167	ATMHRNIDHGTNPJ-IAGOWNOFSA-N	411.462	-0.111	30	20	HBED	
CN(C)C(=O)Cn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2ccc(C#N)o2)c1=O	610358224	ICLSREHIGCXJQB-UHFFFAOYSA-N	411.443	-0.756	30	20	HBED	
CS(=O)(=O)Cc1nc(=NC(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)o[nH]1	616998997	NUUVEXIOLHUCAN-CYBMUJFWSA-N	418.435	-0.170	30	20	HBED	
Cn1cc(C=c2sc(=C(C#N)C(=O)c3ccccc3F)n(CC(N)=O)c2=O)cn1	727161085	OIZNLPFTGZJYQC-UHFFFAOYSA-N	411.418	-0.346	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)CC1	729281669	MARXGCLJLITZEZ-UHFFFAOYSA-N	401.423	-0.392	30	20	HBED	
CC(C)CNC(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1CC(=O)N(C)C	763461196	UJIBDDNPMSDFGX-UHFFFAOYSA-N	415.519	-0.388	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)[C@H]2CC=CC[C@@H]2C(=O)N2CCOCC2)CC1	784395656	BEHPIPGYBBLFAY-ROUUACIJSA-N	402.495	-0.679	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc(C(=O)N(C)C)cc2)CC1	799772354	CXMAMWIZGYMYSK-UHFFFAOYSA-N	406.508	-0.166	30	20	HBED	
CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)[C@H]1CC(=O)N(c2ccc(C#N)cc2)C1	1322098119	FPKBJVLVROEDSD-LSDHHAIUSA-N	418.475	-0.327	30	20	HBED	
N#Cc1cc(CC(=O)N2CC[C@]3(C2)CN(C(=O)[C@@H]2C[C@H](O)CN2)CCO3)ccc1F	1781299641	VHXOEYFULCVEEW-MDKPJZGXSA-N	416.453	-0.207	30	20	HBED	
C=C(C(=O)N1CC[C@]2(CN(C(=O)CN3C(=O)C=CC3=O)CCO2)C1)C(F)(F)F	1783207989	KQISOMZJCXCNQP-INIZCTEOSA-N	401.341	-0.140	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC)C2)C1	1785518290	WWXIIHZDDASZPG-QRWLVFNGSA-N	423.466	-0.094	30	20	HBED	
CC(C)(NCCC#N)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CCn3cncn3)C[C@@H]21	1786859767	GOXAOJPKVXJIRL-ULQDDVLXSA-N	417.514	-0.070	30	20	HBED	
COC(=O)C12CC(C(=O)NC[C@@H]3OC[C@@H]4CCN(C(=O)C#CC(=O)O)C[C@@H]43)(C1)C2	1791019745	UCKPDBBVOCCJTG-ONLHCCILSA-N	404.419	-0.603	30	20	HBED	
C=CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1cc([N+](=O)[O-])cn1)C2	1793354960	VGEMLKQALQSHJH-ZJOBFFGXSA-N	407.427	-0.028	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2)n1ccnn1	1800266671	ZSYGPTFQCABTTD-LVQVYYBASA-N	403.487	-0.289	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)COC(C)C)CCO2	1830010550	YTWDNEGIPNSFQC-KKHYBRAUSA-N	409.483	-0.274	30	20	HBED	
Cc1nn(C)c(C)c1C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1831814886	HPWRJEBTNQBQQJ-LJQANCHMSA-N	404.423	-0.805	30	20	HBED	
C=CCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CNC(=O)c1cccnc1)CCO2	1832731678	IJDUNTYDMNZZQV-HXUWFJFHSA-N	402.451	-0.156	30	20	HBED	
Cn1nncc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1833232047	KNRYFQZIJGMAPS-MVHAPSEQSA-N	416.438	-0.403	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ncn(C)n3)CCO2)C1	1833881233	LRPITKZZWHAZBG-KUHUBIRLSA-N	407.471	-0.542	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(C)no1)CCO2	1834217531	BCHXZYXNYBVVAV-FBQMEGEOSA-N	418.450	-0.089	30	20	HBED	
C=C(C(=O)N1CCOC[C@]2(CN(C(=O)CC[C@@H](N)C(N)=O)CCO2)C1)C(F)(F)F	1835749271	GGPSKJLNHRDHOX-WBMJQRKESA-N	422.404	-0.846	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@]2(C1)CN(C(=O)C[C@H](NC)C(=O)O)CCO2	1835752779	VIHFTYSSYBYAHB-KBXCAEBGSA-N	415.512	-0.575	30	20	HBED	
C=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCC(=O)N3)C2)C1)C(F)(F)F	1839892395	LNPROPSKDOBOJY-LRDDRELGSA-N	405.373	-0.160	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)Cc3cccc(Cl)n3)C2)C1	1840041019	LELRLNHVTKWZJD-IBGZPJMESA-N	421.837	-0.178	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)n1cccc1C=O	1840041983	SWEHGSNJKHFRPG-QRWLVFNGSA-N	417.418	-0.594	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCN3CCCC3)CCO2)C1	1840938497	XFBIVSDWNXZXSA-WIYYLYMNSA-N	407.511	-0.033	30	20	HBED	
N#Cc1cccnc1-n1cc(NC(=O)C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cn1	460589332	AJBNOAPZZRFZPV-INIZCTEOSA-N	423.433	-0.073	30	20	HBED	
CC#CC[C@@H](NS(=O)(=O)c1ccc(OC)c([C@@]2(C)NC(=O)NC2=O)c1)C(=O)O	542859940	VHUBNTNDAUSLGZ-SJKOYZFVSA-N	409.420	-0.105	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@H]3CCN(C(C)C)C3=O)CC2)c1C#N	554188403	OWPGATJURHUYMP-HNNXBMFYSA-N	401.471	-0.626	30	20	HBED	
CS(=O)(=O)N1CCN(CCNC(=O)N2CC[C@H](Oc3ccc(C#N)cn3)C2)CC1	589871396	QSMZHMZZRLMWIY-INIZCTEOSA-N	422.511	-0.307	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2cccc(Cl)c2)c(=O)n1CC(N)=O	608911275	YAIYTXAVDQOTQH-UHFFFAOYSA-N	402.863	-0.146	30	20	HBED	
CN(CC(=O)NCCCN1CCC[C@H]1C(N)=O)S(=O)(=O)c1ccc(C#N)cc1	609352034	KKMBDELLZFTDRG-INIZCTEOSA-N	407.496	-0.365	30	20	HBED	
Cc1nc(NC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)c(C(=O)NCCO)n1C	618919423	GHOXRVAJIMSOMV-UHFFFAOYSA-N	419.463	-0.124	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)CC1	729257655	LXWCPRNQZXUHSA-IAGOWNOFSA-N	402.495	-0.165	30	20	HBED	
C#CCNC(=O)C1CCN(CCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1	747818012	DADMXSNAEBZVBF-UHFFFAOYSA-N	420.535	-0.156	30	20	HBED	
C#CCOc1ccc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1OCC	771893061	WQQHNJNEGXUZPB-UHFFFAOYSA-N	420.447	-0.193	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC(S(=O)(=O)NC)CC1)c1cc[nH]n1	772249195	ALEKKHPRWNKTOR-UHFFFAOYSA-N	401.445	-0.766	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCO[C@H](C#N)C2)[C@H](CNC(=O)OC(C)(C)C)C1	800075467	DNQWJGHGZJSAID-ZIAGYGMSSA-N	403.505	-0.404	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NC1(C(N)=O)CN(C(=O)OC(C)(C)C)C1	805077612	FHVCVAWCUURCLH-UHFFFAOYSA-N	405.477	-0.842	30	20	HBED	
COc1ccc2c(c1OC)OCC2=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	814883198	DMFQZIKBFYPPNE-UHFFFAOYSA-N	410.408	-0.824	30	20	HBED	
CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	825375063	GFLRPEXQWDHMLT-ZMZPIMSZSA-N	404.427	-0.580	30	20	HBED	
N#Cc1nccc(N2CCN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)[C@@H]3CS(=O)(=O)C[C@@H]32)n1	1054798839	FXKCOVKBGAGSQX-FHFYJJPZSA-N	415.475	-0.414	30	20	HBED	
C[C@H](CC(=O)N[C@H](CO)CN1CCOCC1)/N=C1/NS(=O)(=O)c2ccccc21	1138759492	PMQOQYZTEGGRIR-KGLIPLIRSA-N	410.496	-0.687	30	20	HBED	
N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CN2C[C@@H](C(N)=O)[C@@H](C(N)=O)C2)CC1	1307930339	RSSOMSGICLPZKW-IXDOHACOSA-N	416.457	-0.947	30	20	HBED	
CS(=O)(=O)N1CCC(NC(=O)CN2CC[C@H](Oc3ccc(C#N)cn3)C2)CC1	1645926627	VOFNGFLRSQFXMS-INIZCTEOSA-N	407.496	-0.053	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@H](CC)NC(N)=O)C1	1777983220	RMCLSRPMKLNDLC-ZFCANOHDSA-N	408.499	-0.015	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(CCN(C(=O)/C=C\C(=O)NC3CC3)C2)C1	1778828274	IJKJABVBBUUYFU-NGXITPROSA-N	417.510	-0.067	30	20	HBED	
N#Cc1cc(CC(=O)N2CCO[C@]3(CCN(C(=O)[C@@H]4C[C@H](O)CN4)C3)C2)ccc1F	1781045499	RCMMVGJJZJWMMP-DJPFJPOOSA-N	416.453	-0.207	30	20	HBED	
C[C@@H](S)C(=O)N1CC[C@@]2(CN(C(=O)CN3C(=O)CSC3=S)CCO2)C1	1783901375	YUSGEEJZELFVLZ-MEBBXXQBSA-N	403.551	-0.005	30	20	HBED	
Cn1cnc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)/C=N/O[C@@H]4CCCCO4)C[C@@H]32)n1	1785874826	QCEFKHXDBCFUGT-DCLOWQSCSA-N	420.470	-0.063	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C(C)(C)NCCC#N)[C@H]2C1	1786859342	ABZWTMWSUBZZKA-QAETUUGQSA-N	419.526	-0.131	30	20	HBED	
CCS(=O)(=O)N[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](S)C(C)C	1793380125	IRXUFHSGIXEOJT-QMIVOQANSA-N	421.585	-0.142	30	20	HBED	
N=C(N)NCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=C/C(=O)c1cccs1)C2	1795536757	LBISWTZFIRZXEW-GVBSGIKUSA-N	405.480	-0.440	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cnncc1C(=O)O)C2	1797712026	NXNQKYUCMLZNHX-NOXHYTERSA-N	418.450	-0.049	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)S)C2	1797871466	VBDZHBIRHXGKKO-ARUSPNSKSA-N	407.496	-0.497	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](COC)NC(C)=O	1797967520	GFNSYBJHTCUTMS-BPKGMFCQSA-N	411.499	-0.700	30	20	HBED	
C[C@@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](O)NC(=O)OC(C)(C)C	1799684682	MIADKMBYZDKXHO-DIACKHNESA-N	403.501	-0.263	30	20	HBED	
COCCOCCOCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)S)C2	1800840092	PZZTYZPMJSWMNP-PNBKFKSVSA-N	404.529	-0.036	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@H](C)NC(=O)CC)CCO2)C1	1831174529	BXLQCSGXFXEAKP-YRNRMSPPSA-N	409.483	-0.604	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1831396747	ILNYCSKBKBPZMD-QRWLVFNGSA-N	400.435	-0.005	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)CS(=O)(=O)CC)C2)C1	1832447378	VLWOEHMYFNBUFZ-KRWDZBQOSA-N	420.553	-0.203	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ncn(C)n3)CCO2)C1	1833883429	VBQHKLMIGLSMAU-KBXCAEBGSA-N	408.459	-0.314	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CSC(=N)N)CCO2	1835505366	VXWCBSHXSGQNFL-MRXNPFEDSA-N	402.542	-0.011	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N1CC2(CCCN2C(=O)c2cc(=O)n3[nH]cnc3n2)C1	1843008883	HKWXTMRUQAFXDM-UHFFFAOYSA-N	424.461	-0.067	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCCC12CN(C(=O)CN1CCN(C(C)=O)CC1)C2	1845188299	FPNLHUIQKPFMKT-UHFFFAOYSA-N	420.510	-0.137	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@H]1CCCN(S(C)(=O)=O)C1	481144387	OYYDMFVZAZEWEL-OCCSQVGLSA-N	414.509	-0.235	30	20	HBED	
Cc1ccccc1C=c1sc(=C(C#N)C(=O)NCCN2CCOCC2)n(C)c1=O	489122327	MLWBUITYWVWXSX-UHFFFAOYSA-N	412.515	-0.293	30	20	HBED	
C=C(C)[C@@H](CC(=O)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1)OCC	535889556	YCUFNKNATLKILP-JKSUJKDBSA-N	401.529	-0.195	30	20	HBED	
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN(c3ccc(C(N)=O)cn3)CC2)CC1	540349898	NCDADTKXOPLHJE-SFHVURJKSA-N	413.526	-0.005	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCN(C(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)C1	541137175	MRZDVXTXKSMRLO-GFCCVEGCSA-N	420.426	-0.028	30	20	HBED	
COCCN1CC[C@@H](NC(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	553396146	WPDYSSXXRGKUHH-MSOLQXFVSA-N	413.478	-0.388	30	20	HBED	
C#CCN1CCN(C(=O)CN2CCN(S(=O)(=O)c3csc(C)n3)CC2)CC1	748815284	CNPRRUGFTYLXQM-UHFFFAOYSA-N	411.553	-0.465	30	20	HBED	
COc1cc(C#N)ccc1S(=O)(=O)NC(=O)/C=C/c1cn(C)c(=O)n(C)c1=O	766990046	FKCQQWCSGHUKMB-FNORWQNLSA-N	404.404	-0.517	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCC(Oc3ccnc(C(N)=O)c3)CC2)C1=O	772858685	JTMQREDNBGUTSO-UHFFFAOYSA-N	415.406	-0.473	30	20	HBED	
NC(=O)[C@@]1(O)CCN(C(=O)CCCCC/N=C2/NS(=O)(=O)c3ccccc32)C1	787973666	HEAIZQNIGLQUSJ-GOSISDBHSA-N	408.480	-0.266	30	20	HBED	
C#CCNc1nc(N[C@@H](CO)c2cnn(C)c2)nc(N[C@@H](CO)c2cnn(C)c2)n1	804576697	BPVAJSBNCMLHJX-GJZGRUSLSA-N	412.458	-0.325	30	20	HBED	
COCCn1nnc2c1CCN(C(=O)C/N=C1/NS(=O)(=O)c3ccccc31)C2	817831511	ACIOPDMXCUMZOI-UHFFFAOYSA-N	404.452	-0.452	30	20	HBED	
C=CCC(CC=C)C(=O)N1CCO[C@@]2(CCN(C(=O)CN(CCO)CCO)C2)C1	1783255900	MPAWEQXJFLVIMM-OAQYLSRUSA-N	409.527	-0.129	30	20	HBED	
O=C1C[C@@H](C(=O)N2CC[C@@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)CCN1	1784036929	WVRRWWPJDPGKLL-KSWTUVBBSA-N	405.499	-0.186	30	20	HBED	
O=C(/C=N/N1CCCCC1)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3nccn3)C[C@@H]21	1788604232	ZJLFOXLXGKWQOT-BJFWAEOESA-N	403.487	-0.271	30	20	HBED	
C[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1792988608	PROWODFQGVCRBK-ZJOBFFGXSA-N	423.466	-0.175	30	20	HBED	
Cn1nc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/N2CCCCC2)C3)cc1O	1794324193	ILUYSSHAKDDWOW-YLAUDWTASA-N	404.471	-0.199	30	20	HBED	
N#CC1(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2cc(=O)nc4cccnn24)C3)CC1	1795412300	LGMNSJHTYSKTFN-FVCICTRLSA-N	408.418	-0.404	30	20	HBED	
NC(=O)c1nccnc1C(=O)Nc1cc([C@H]2CCCCN2C(=O)C#CC(=O)O)[nH]n1	1820025833	CSCCOIDDOAMFBO-LLVKDONJSA-N	411.378	-0.308	30	20	HBED	
Cc1nc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC4CC4)CCO3)C2)c(=O)[nH]c1C	1831208984	FBFKRVKANNIFND-OAQYLSRUSA-N	414.462	-0.130	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)CS(C)(=O)=O)CC2)CC1	1833464912	ZFLPBYYDCYTPDR-HNNXBMFYSA-N	413.540	-0.359	30	20	HBED	
Cn1nccc1C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1834233054	OSTZEUOYCNJXKB-FQEVSTJZSA-N	418.498	-0.228	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)c1conc1C)CCO2	1834330357	HPCPKOYTLFOOJC-FBQMEGEOSA-N	418.450	-0.089	30	20	HBED	
O=C(C#Cc1ccccc1)N1CCO[C@@]2(COCCN(C(=O)Cn3cncn3)C2)C1	1835098408	JVZDKPDMNYJJKO-NRFANRHFSA-N	409.446	-0.214	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3c(C)noc3N)CCO2)C1	1835621477	IUWFLFHFEAEYCV-AUUYWEPGSA-N	406.439	-0.326	30	20	HBED	
CN1CCC[C@H]1C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1835675417	QRDWYFZZXIQURU-LAUBAEHRSA-N	421.542	-0.181	30	20	HBED	
CC(=O)NCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1838740472	MPDWXFVYYRHANC-IBGZPJMESA-N	403.439	-0.517	30	20	HBED	
CC(=O)NCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)ON=C(C)C)CCO2	1839228325	ZQOQTDQARNJWCY-HNAYVOBHSA-N	412.487	-0.230	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H]1CCCS1(=O)=O)CCO2	1839785266	MADYJYCBICHQIZ-APWZRJJASA-N	412.508	-0.177	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2)n1cncn1	1840815801	HBDHSUBSDXVQER-BEFAXECRSA-N	402.455	-0.011	30	20	HBED	
Cc1cn(CC(=O)N2CCCC23CN(C(=O)C(C)(C)NCCC#N)C3)c(=O)nc1O	1846967033	JRJGHDBVXJTVKD-UHFFFAOYSA-N	416.482	-0.257	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1C[C@H]1CCOC1	441920271	CRUFTOUXKJEVMN-CYBMUJFWSA-N	401.492	-0.293	30	20	HBED	
CC(C)NS(=O)(=O)CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1	481247697	XJNAVZFHFCCHPN-LBPRGKRZSA-N	402.498	-0.331	30	20	HBED	
C=CCOC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)C(=O)OC	481782294	DQLNUTCPLVUDHJ-CQSZACIVSA-N	401.441	-0.490	30	20	HBED	
N#Cc1cccc(N2CCN(C(=O)NCCNS(=O)(=O)Cc3ccon3)CC2)n1	546892761	VBKUDQIFBKKOPU-UHFFFAOYSA-N	419.467	-0.108	30	20	HBED	
C=CCN(C(=O)CCNS(=O)(=O)c1cn(C)c(C)n1)[C@@H]1CCS(=O)(=O)C1	588642425	JIUJUGFVHXPQIG-CYBMUJFWSA-N	404.514	-0.401	30	20	HBED	
Cc1nc(=NC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)n(-c2ccc(C#N)cc2)[nH]1	610389180	IBGGDTOTVJMOSA-MUIFIZLQSA-N	406.402	-0.030	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2nc3ncc(Br)cn3n2)CC1	728532325	USHNOBKWOAQYHV-UHFFFAOYSA-N	406.244	-0.606	30	20	HBED	
CC(C)CNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1C[C@H]1CCOC1	749868256	GFAYSXSHBPEOHM-CQSZACIVSA-N	415.519	-0.045	30	20	HBED	
C[C@H](CC(=O)N(C)C[C@H](O)CN1CCOCC1)/N=C1/NS(=O)(=O)c2ccccc21	751430815	KSTAUDMAVRWYJT-CABCVRRESA-N	424.523	-0.345	30	20	HBED	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)OCCN(C)S(=O)(=O)N(C)C	766354156	RRFWLEUUZVNWCI-LBPRGKRZSA-N	418.497	-0.494	30	20	HBED	
C[C@@H](C#N)Oc1ccccc1NC(=O)C(=O)N1CCN(C(=O)Cn2cnnn2)CC1	780063535	WWAYCHDLEUNEFG-ZDUSSCGKSA-N	412.410	-0.727	30	20	HBED	
C#Cc1cccc(NC(=O)CN(C)C(=O)C(=O)Nc2ccn(CC(=O)N(C)C)n2)c1	783452410	AZBUPEOVFPOZMU-UHFFFAOYSA-N	410.434	-0.012	30	20	HBED	
C=CCNC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(NC(C)=O)cc1	831715982	GURAYNQWKKLNKG-UHFFFAOYSA-N	412.424	-0.522	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N[C@@H](CO)C(=O)OCc1ccccc1	1254715326	WDTRAIBPYWAXBY-HNNXBMFYSA-N	417.443	-0.054	30	20	HBED	
COc1cc(C=c2sc(=C(C#N)C#N)n(CCNS(C)(=O)=O)c2=O)ccc1F	1320164544	KECHPWJRLIKOEU-UHFFFAOYSA-N	422.463	-0.367	30	20	HBED	
C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)CC(C)(C)C#N)CC2)C[C@H](C)O1	1621634208	MTWDMWBFHASVCG-KBPBESRZSA-N	408.546	-0.162	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N1CC(CNC(=O)C(F)(F)F)C1	1650807035	PEJUBSDILMHZRV-UHFFFAOYSA-N	404.370	-0.138	30	20	HBED	
N#Cc1ccc(N2CCC[C@@H](NC(=O)NC[C@]3(O)CCS(=O)(=O)C3)C2=O)cc1	1681301353	PFZHATIFDXYUPR-CRAIPNDOSA-N	406.464	-0.098	30	20	HBED	
CC(C)NC(=O)c1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1C[C@]1(O)CCOC1	1761235470	AKKZMRDUWDACEE-DNVCBOLYSA-N	403.487	-0.256	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)C1=NN(c3ccccc3)C(=O)C1)CCO2	1783561770	KSTNNQMTFOTXBV-OAQYLSRUSA-N	424.413	-0.303	30	20	HBED	
C#CCCCC(=O)N1CC[C@]2(C1)CN(C(=O)CN1CCS(=O)(=O)CC1)CCO2	1783903559	SLNYZEWMPDFMJC-IBGZPJMESA-N	411.524	-0.650	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CS(=O)(=O)CC)[C@H]2C1	1784451198	QAVLRZBALJSGFN-YHUYYLMFSA-N	416.540	-0.026	30	20	HBED	
C#CCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3CCS(=O)(=O)CC3)[C@H]2C1	1785036968	WDKANQIFYHYINZ-ULQDDVLXSA-N	411.524	-0.890	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H]3CCCS3(=O)=O)[C@H]2C1	1790745498	RTNMIJDZSQCJRW-XAJHFOFHSA-N	412.508	-0.418	30	20	HBED	
O=C(CN1CCOC1=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1793163804	RVBSCTCOGGVKAO-SCNUHAGKSA-N	424.454	-0.443	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)Cn1cccn1	1794203431	JTRYNVOZOGAIKZ-GATAPVRGSA-N	415.494	-0.033	30	20	HBED	
C=C(C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](O)NC(=O)OCC)C(F)(F)F	1797588615	ROKCDWMZGRCLJL-NOHGZBONSA-N	409.361	-0.241	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@@H]1CCCCO1)C2)c1cc(CO)on1	1798733825	ICLFIVZOJXMHHT-NUTKJQMRSA-N	422.438	-0.101	30	20	HBED	
NC[C@H](N)C(=O)NC[C@@H]1CCN(C(=O)/C=N/N2CCCCC2)[C@@H]1c1cccnc1	1808267841	CMRDBBQDCSGNKC-ZWIMSNSJSA-N	401.515	-0.155	30	20	HBED	
C[C@@H](C(=O)N[C@@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1)N1CCN(C)CC1	1825669449	HGAZSGOPAKHWLG-QWHCGFSZSA-N	419.507	-0.221	30	20	HBED	
CC#CC[C@@H](C(=O)N1CCOC[C@]2(CN(C(=O)C(O)O)CCO2)C1)c1ccccc1	1830396777	DJMDQFOELSSBRD-XMSQKQJNSA-N	416.474	-0.049	30	20	HBED	
NC[C@H](N)C(=O)N1CCOC[C@@]2(CN(C(=O)C#Cc3ccc(Cl)cc3)CCO2)C1	1830468395	LFHMLMQUZHOHGA-FXAWDEMLSA-N	420.897	-0.566	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)COC)CCO2	1831615139	OHYHWNSWNDPDAY-MARJLNQVSA-N	409.483	-0.416	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H]4CCCS4(=O)=O)C3)C2)CC1	1835346563	HECBQMPITWGLMO-KBXCAEBGSA-N	411.480	-0.676	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CNc3ccccc31)CCO2	1835721335	FHCDNUOSNZAOCG-IERDGZPVSA-N	413.430	-0.260	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCOC[C@]2(C1)CN(C(=O)Cn1cncn1)CCO2	1836136072	LOVHBEXZPYOKJB-HBRDKIMXSA-N	416.438	-0.553	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CNC(=O)O3)C2)C1	1837393366	POTKJLOEOSMVIV-NJSLBKSFSA-N	411.455	-0.876	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3nccn3)C2)C1	1839226051	CFMVWYZDNDPQAL-MAUKXSAKSA-N	408.459	-0.465	30	20	HBED	
C#CCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](O)NC(=O)OCC)C2)C1	1840168292	GAVYRRVMJQMEGC-APWZRJJASA-N	411.455	-0.689	30	20	HBED	
Cc1ccc(S(=O)(=O)NCCN(C)C(=O)C(=O)Nc2ccn(CCC#N)n2)cc1	444520774	PRZWLLCXMKNBCJ-UHFFFAOYSA-N	418.479	0.481	30	20	HBED	
CCS(=O)(=O)N(C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	486639199	JHTPUPDZRNRUSB-UHFFFAOYSA-N	414.509	-0.327	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1Cc1ccon1	505668047	XQBDUVCUFGMJOS-UHFFFAOYSA-N	410.459	-0.207	30	20	HBED	
CNC(=O)c1cc(Oc2ccccc2NC(=O)C(=O)NCC(=O)NCC#N)ccn1	509018914	YTANZTYKELNNDJ-UHFFFAOYSA-N	410.390	-0.072	30	20	HBED	
N#CCNC(=O)CNS(=O)(=O)c1cc2c(cc1Br)NC(=O)CO2	511034975	YAUWPXXXTHOLIL-UHFFFAOYSA-N	403.214	-0.302	30	20	HBED	
CC(=O)NCC(=O)NCC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	519128591	AKUMYHMFTGHBDC-UHFFFAOYSA-N	400.395	-0.293	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)c1	555586276	KPXHAIVZGHADSE-MRXNPFEDSA-N	406.464	-0.314	30	20	HBED	
C=CCN1CCC(NC(=O)C(=O)N2CCN(c3nccn4cnnc34)[C@H](C)C2)CC1	557732430	RKPBQURQZBQYIZ-OAHLLOKOSA-N	412.498	-0.072	30	20	HBED	
C[C@@H](CN1CCOCC1)NC(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	559781975	ZSFBDAQXKWAKKI-YJBOKZPZSA-N	413.478	-0.388	30	20	HBED	
C[C@H]1CN(C(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)CCN1S(C)(=O)=O	575372601	MYQZBAUTEFPOLY-LBPRGKRZSA-N	417.451	-0.430	30	20	HBED	
Cn1cc(N2CC[C@H](NC(=O)C/N=C3/NS(=O)(=O)c4ccccc43)C2=O)cn1	735449733	PCSDOTDFBNHDHF-ZDUSSCGKSA-N	402.436	-0.620	30	20	HBED	
COC(=O)[C@H](c1ccc(C#N)cc1)N1CCN(C(=O)C(=O)N2CCOCC2)CC1	739904236	QDKXMPKSIPUAMV-KRWDZBQOSA-N	400.435	-0.225	30	20	HBED	
CCOC(=O)C1=C(COC(=O)CCN/C(O)=C2\N=CC=CC2=O)NC(=O)N[C@@H]1C	741341141	JCNRFUGWRVUNCG-ZAUPALIDSA-N	406.395	-0.035	30	20	HBED	
CN(C)C(=O)Cn1c(=C(C#N)C(=O)N2CCCC2)sc(=Cc2ccn(C)c2)c1=O	763460576	KRNDYAPVIIHNCC-UHFFFAOYSA-N	413.503	-0.538	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)NC1CN(S(=O)(=O)c2ccc(OC)cc2)C1	768428562	PDENXTSEYAXVCP-UHFFFAOYSA-N	417.509	-0.032	30	20	HBED	
C[C@H](C#N)Oc1ccccc1NC(=O)C(=O)N1CCN(CCS(N)(=O)=O)CC1	780060592	HALQJAZCYAEQTM-CYBMUJFWSA-N	409.468	-0.651	30	20	HBED	
C=CCNS(=O)(=O)c1cc(C(=O)N2CCC(O)(c3nn[nH]n3)CC2)ccc1F	807993221	VSOHTLPGBKZEEF-UHFFFAOYSA-N	410.431	-0.073	30	20	HBED	
C[C@H](CC(=O)N[C@H]1CCCN(CC(N)=O)C1)/N=C1/NS(=O)(=O)c2ccccc21	1116143818	KHNKNLCTWDHMGL-OLZOCXBDSA-N	407.496	-0.430	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCc4nnc(O)n4C3)CC2)cc1	1141414126	SUOMPKCVWDAOGL-AWEZNQCLSA-N	416.463	-0.049	30	20	HBED	
COC(=O)CN(C)CCNC(=O)CC[C@@H]1NC(=O)N(c2ccc(C#N)cc2)C1=O	1320535640	IUAQKXFCZKPRJI-HNNXBMFYSA-N	401.423	-0.016	30	20	HBED	
Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)[C@H](C#N)C(=O)c1nccn1C	1342560027	XYNJFXRDYSIWRQ-ZDUSSCGKSA-N	405.436	-0.015	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)CCc3nc(N)n[nH]3)C2)C1	1778844696	JGLUDGCGAVEQTB-UTSMFGRCSA-N	417.470	-0.992	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ccnnc3O)C[C@@H]21	1783531178	HAVVBSKMRRQLBO-OECAHVLASA-N	415.450	-0.366	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(CCN(C(=O)CCn3ccnn3)C2)C1	1784535797	YCQJEQOHEIAIKN-KNGGAZFVSA-N	403.487	-0.030	30	20	HBED	
O=C(C#Cc1ccccc1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1ccncc1=O)C2	1795278943	VADOKVFFEJTSLX-OPMZPASUSA-N	406.442	-0.115	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1C(=O)C=CC1=O	1801118548	RJNPEJJNLNTXHC-AHXJXLJNSA-N	405.451	-0.926	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCn1cncn1	1801257799	DSQQUAGWGOVVLD-KQORHLAWSA-N	402.455	-0.884	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(C3CC3)on1)CCO2	1830201368	YUQWVVKFIKRJGX-LJQANCHMSA-N	403.391	-0.290	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCn3cncn3)C2)C1	1831402581	LCAFIUFIZDZXDY-VQIMIIECSA-N	405.455	-0.837	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)CC(N)=O)C2)C1	1831483731	NTIXJOFSWSDABW-QIIPPGSGSA-N	401.529	-0.091	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)COc1ccccc1)CCO2	1834954982	IMYCKUVNZSLPCX-FQEVSTJZSA-N	402.403	-0.390	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cncn3)C2)C1	1837397874	XGFYGQYFXFQLMV-KXBFYZLASA-N	407.471	-0.692	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(COCCN(C(=O)Cc3cnc[nH]3)C2)C1	1837443276	BNKNYFAVYSTGCK-QOOAHNBZSA-N	418.498	-0.120	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1)N1CCN(C)CC1	1839101888	VQWOEMNARNKXJY-UWJYYQICSA-N	421.542	-0.372	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@]1(C)CCCN1)CCO2	1839120859	FLPHWYROQIJZGO-RTWAWAEBSA-N	421.542	-0.133	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)Cc3cc[nH]n3)CCO2)C1	1839720108	JCCDGISTKDJWRT-HXUWFJFHSA-N	418.498	-0.310	30	20	HBED	
O=C1CN(CC(=O)N2CCCC23CN(C(=O)C#CC2(O)CCCCC2)C3)C(=O)N1	1841891713	ARXXRGURFVDLKW-UHFFFAOYSA-N	402.451	-0.560	30	20	HBED	
CNS(=O)(=O)c1cccc(NC(=O)[C@@H](C)NS(=O)(=O)N(C)C[C@H](C)C#N)c1	410161337	KBTPQQTZZNXIPB-VXGBXAGGSA-N	417.513	-0.152	30	20	HBED	
C=CCNC(=O)c1ccc(NC(=O)C(=O)N(CCO)CCN2CCOCC2)cc1	437258900	MIWBITHKVVPFPL-UHFFFAOYSA-N	404.467	-0.306	30	20	HBED	
Cc1ccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)N2CCO[C@@H](C#N)C2)cc1C	484745140	WVSSXJMFSLZDAQ-HOCLYGCPSA-N	408.480	-0.033	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccccc2S(C)(=O)=O)CC1	491157052	TXWYSLSSISVJRI-UHFFFAOYSA-N	408.480	-0.525	30	20	HBED	
CNS(=O)(=O)[C@H]1CCN(C(=O)c2ccc(C)c(S(=O)(=O)NCC#N)c2)C1	532751918	IWOUXNMQGTXLFU-ZDUSSCGKSA-N	400.482	-0.439	30	20	HBED	
COC(=O)c1cnn(C)c1NC(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	550803567	PXINEVMRPFAXKG-HNNXBMFYSA-N	424.417	-0.066	30	20	HBED	
COCCO[C@@H]1COCC[C@H]1NC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1	567018040	MNNIPFZGIVANLZ-IAGOWNOFSA-N	417.466	-0.461	30	20	HBED	
C[C@@H](NC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1)[C@@H](C)N1CCOCC1	567260219	WMRSUBWAHLJWPA-HZPDHXFCSA-N	400.483	-0.173	30	20	HBED	
CN(CC(=O)N1CCC[C@@H](S(N)(=O)=O)C1)S(=O)(=O)c1ccc(C#N)cc1	570619788	CZWRUXMZWRTLRN-CQSZACIVSA-N	400.482	-0.542	30	20	HBED	
Cn1c(=O)nc(O)c2cc(S(=O)(=O)NCCNc3ccc(C#N)cn3)cnc21	728581183	BLGHWNVXVCDTMK-UHFFFAOYSA-N	401.408	-0.309	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)CC1	760563445	OAPJKHUEXPKTAN-UHFFFAOYSA-N	404.492	-0.028	30	20	HBED	
COC(=O)[C@@H]1C[C@H](C(=O)OC)CCN1C(=O)C/N=C1/NS(=O)(=O)c2ccccc21	780151919	ZWIRVSKHCMDJJM-YPMHNXCESA-N	423.447	-0.322	30	20	HBED	
C#CCOCCNC(=O)C(=O)Nc1cc(C(=O)N2CCN(C)CC2)ccc1OC	785157191	YRMWNHVZLAHQPI-UHFFFAOYSA-N	402.451	-0.213	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)N3CC(O)(CC#N)C3)ccc2F)CC1	801201795	WKHHABLKPZBJCZ-UHFFFAOYSA-N	424.454	-0.221	30	20	HBED	
CC1(C)NC(=O)N(CCOC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1=O	914615607	NNDOZHWIODKEAB-UHFFFAOYSA-N	408.436	-0.011	30	20	HBED	
O=C(CCN1CCN(C(=O)[C@@H]2CCCO2)CC1)NCCN/C(O)=C1\N=CC=CC1=O	1116037948	ZJQXVGXDIWEAIN-RUNIHZNKSA-N	419.482	-0.658	30	20	HBED	
N#CCNC(=O)COC(=O)c1sccc1S(=O)(=O)N1CCC(CO)CC1	1327150821	OUXGWAOKBDIGFA-UHFFFAOYSA-N	401.466	-0.062	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(CN(C(=O)CN3CCNC3=N)CCO2)C1	1781267304	RLTOWARXDGIDDF-LJQANCHMSA-N	407.471	-0.834	30	20	HBED	
C=CC[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(=O)n2[nH]nnc2n1	1796108822	GKJKTHBLUKAYHM-OHTBPHCPSA-N	401.427	-0.772	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCN(C)CC1	1797237176	HAOBOXWNVLNTNB-ZMMAXQRCSA-N	408.543	-0.604	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cnncc1C(=O)O	1798096699	NIEULLDNHQFMBG-JFILPPLUSA-N	404.423	-0.031	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nc3c(=O)[nH]c4ccccc4n3n1)C2	1800452569	NXHSHRVPCQQTON-DRXBFXEBSA-N	406.402	-0.593	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CNC(=O)C1	1800527020	HVAXSNQCRUFYJL-IHSNIMORSA-N	412.446	-0.337	30	20	HBED	
Cn1cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)c(C(F)(F)F)n1	1800778014	RGYCGUAMBDJMQS-WDAIWFPHSA-N	414.340	-0.270	30	20	HBED	
N#CC1(C(=O)NC[C@@H]2CCN(C(=O)CN(CCO)CCO)[C@@H]2c2cccnc2)CC1	1806858540	MFJBBWKVCHQADI-PKOBYXMFSA-N	415.494	-0.322	30	20	HBED	
CN(C)C(=O)NCC(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1830050932	YAEBYLOUPFLNTG-LJQANCHMSA-N	407.471	-0.592	30	20	HBED	
N#CC1(C(=O)N2CCC(N3CCC(NC(=O)[C@@H](N)CCC(N)=O)CC3)CC2)CCC1	1834673947	FYILBUHNUSRVCZ-KRWDZBQOSA-N	418.542	-0.155	30	20	HBED	
N#CC1(C(=O)N2CCC(N3CCC(NC(=O)[C@@H](N)CCC(N)=O)CC3)CC2)CC1	1834674339	YYEXPGZNFPQQMO-INIZCTEOSA-N	404.515	-0.545	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CCCO3)C2)C1	1835682963	ZXSYCCROCXZPIQ-JXFKEZNVSA-N	408.499	-0.096	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3ccnn3)CCO2)C1	1836207304	ULVVADGNWBOUMP-IBGZPJMESA-N	419.486	-0.984	30	20	HBED	
CC(=O)NC(C)(C)C(=O)N1CCC(OC2CCN(C(=O)C#CC(=O)O)CC2)CC1	1836879233	XYEKRRLIPFCQSL-UHFFFAOYSA-N	407.467	-0.012	30	20	HBED	
N#CC1(C(=O)N2CCC(OC3CCN(C(=O)[C@@H](N)CCC(N)=O)CC3)CC2)CC1	1837790787	JBLJKVDTSFGZST-INIZCTEOSA-N	405.499	-0.118	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc(N4C(=O)C=CC4=O)cc3)C2)C1	1839811119	HSKHEDFIIMDNDH-JOCHJYFZSA-N	423.425	-0.181	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)/C=N/O[C@H]3CCCCO3)C2)C1	1840042384	RRIHZDADVCEZMI-ZSJUENAVSA-N	423.422	-0.940	30	20	HBED	
COc1cc(C#N)ccc1OCC(=O)N[C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	502736542	HRJQBRFCJRQJKQ-LSDHHAIUSA-N	409.464	-0.440	30	20	HBED	
C=CCn1c(CNC(=O)c2cccs2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1	508997286	JEGUSKYJVQTEDX-LBPRGKRZSA-N	415.479	-0.397	30	20	HBED	
C=CCNC(=O)C(C#N)=c1sc(=Cc2ccnn2CC)c(=O)n1Cc1ccon1	512719533	BWESXMMDDDVDOS-UHFFFAOYSA-N	410.459	-0.032	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCc3ccc(S(=O)(=O)NC)cc32)C1=O	525595796	FFWMESBTDPMPKW-UHFFFAOYSA-N	406.420	-0.539	30	20	HBED	
N#CC(C(=O)[C@@H]1CCOC1)=c1sc(=Cc2cc(F)cc(F)c2)c(=O)n1CC(N)=O	547962894	MFKKLCKIWBRPMO-LLVKDONJSA-N	419.409	-0.218	30	20	HBED	
N#Cc1ncn(CCNC(=O)N2CCO[C@H](CN3C(=O)c4ccccc4C3=O)C2)n1	554296722	MQLBIUZCAIEXGB-ZDUSSCGKSA-N	409.406	-0.144	30	20	HBED	
CN(C)CCN1CCC(NC(=O)C(=O)N2CCN(c3ccc(C#N)cn3)CC2)CC1	575064370	ACXRQCFBVGPQCT-UHFFFAOYSA-N	413.526	-0.256	30	20	HBED	
C[C@H](CN1CCOCC1)NC(=O)C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1	585719220	YKKINBIWCXQTOH-CQSZACIVSA-N	416.482	-0.091	30	20	HBED	
CC(C)(C)[C@H](O)C[C@@H](CO)NC(=O)C(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1	585761283	SVFCWPCZSYCNIA-JKSUJKDBSA-N	414.466	0.411	30	20	HBED	
O=C([C@H]1CCCCN1C(=O)C/N=C1/NS(=O)(=O)c2ccccc21)N1CCOCC1	727332007	IBWGVLUDJPWBRG-OAHLLOKOSA-N	420.491	-0.035	30	20	HBED	
C#CCNC(=O)CN1CCN(CC(=O)N=c2cc[nH]n2Cc2cccc(C)c2)CC1	728571221	ZBVQNUAECWBSJV-UHFFFAOYSA-N	408.506	-0.033	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2cccc(S(=O)(=O)CC)c2)CC1	760563293	LIKQGIUEBYALNO-UHFFFAOYSA-N	413.521	-0.464	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(S(=O)(=O)c1cccc(F)c1C#N)C2	786130945	BRASPUGBPZPRGK-UHFFFAOYSA-N	408.415	-0.652	30	20	HBED	
Cc1nn(C)c(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1Br	790297372	LFMJTOVPEJKQQX-UHFFFAOYSA-N	419.261	-0.799	30	20	HBED	
C=CCn1c(O)nnc1S(=O)(=O)[C@@H](C)C(=O)N(CC)[C@@H]1CCS(=O)(=O)C1	1321911296	SZOQBXZOGRDHPN-WDEREUQCSA-N	406.486	-0.633	30	20	HBED	
C[C@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1nnnn1C	1354007316	LLHBSKXQUZXLHO-LBPRGKRZSA-N	404.456	-0.141	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(CCN(C(=O)C3(N4CCN(C)CC4)CC3)C2)C1	1781106635	YCRLDXXXBDOBMM-RXVVDRJESA-N	418.538	-0.365	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1ccc(-n3cccn3)nc1)CCO2	1783566846	LZUYQIFMIAWGMG-HXUWFJFHSA-N	409.402	-0.201	30	20	HBED	
C=CCCc1ccc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)[C@@H](N)CN)C[C@@H]32)c(O)n1	1785774278	XQZDVXWFSQNMNZ-MGHWNKPDSA-N	417.510	-0.215	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CC[C@@H]4CCC(=O)N4C3)C[C@@H]21	1791078936	MGJQMRFZWOXKPD-ALYAQQCSSA-N	417.462	-0.545	30	20	HBED	
CC(=O)N(C)[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2	1796455275	NJVWDFDLLGBYAK-BDNCECSWSA-N	407.515	-0.086	30	20	HBED	
N#Cc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@@H](O)N2CCOCC2)cc1	1797803956	WSHTWVABOXQMIB-BMQTXXJKSA-N	414.462	-0.588	30	20	HBED	
Nc1n[nH]c(CCC(=O)N2CCOC[C@@]3(CN(C(=O)C#CC4CC4)CCO3)C2)n1	1831216333	LIAOAKCIQRDAEN-IBGZPJMESA-N	402.455	-0.811	30	20	HBED	
Cn1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)/C=N/N4CCCCC4)C3)C2)cn1	1834174183	CERGLJRGOJICLH-XLKWYTADSA-N	418.498	-0.038	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccc(=O)oc3)CCO2)C1	1834591001	FDHIWYXBKSPRIT-FOIQADDNSA-N	404.419	-0.252	30	20	HBED	
CS(=O)(=O)c1cncc(C(=O)N2CCOC[C@@]3(CN(C(=O)CC#N)CCO3)C2)c1	1834755965	GFLOGYONNGDNNZ-GOSISDBHSA-N	422.463	-0.531	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@@]2(COCCN(C(=O)Cn3nccn3)C2)C1	1837566709	HPJBYJKFKXIYOI-LKQKOTCASA-N	416.438	-0.553	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](O)c3ccccc3)C2)C1	1840041636	YTFAABDNEHBLHB-UYAOXDASSA-N	402.403	-0.736	30	20	HBED	
C#CCCC(=O)N1CCO[C@@]2(COCCN(C(=O)C3(N4CCN(C)CC4)CC3)C2)C1	1840843473	RNBQFPFEVDUTNS-NRFANRHFSA-N	418.538	-0.364	30	20	HBED	
CN1C(=O)CO[C@@H](C(=O)N2CCN(c3ccc(C#N)cn3)CC2)[C@@H]1c1cnn(C)c1	470838309	BEZAYVSXIDOOTD-RBUKOAKNSA-N	409.450	-0.066	30	20	HBED	
O=C([C@@H]1CCCO1)N1CCN(CC#CCN2CCN(C(=O)[C@H]3CCCO3)CC2)CC1	472769684	KJVBLYZVJPODOK-BGYRXZFFSA-N	418.538	-0.364	30	20	HBED	
COCC(=O)N1CCN(C(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)CC1	490820876	BYQFCOLWDOXXHX-UHFFFAOYSA-N	411.422	-0.546	30	20	HBED	
C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	533239548	YFKICKXDFDVTKX-MRXNPFEDSA-N	420.539	-0.005	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCSC[C@H]2CO)CC1	542256785	BSBZZZCTFJBYRO-MRXNPFEDSA-N	424.548	-0.199	30	20	HBED	
CS(=O)(=O)N1CCC[C@@H]1CNC(=O)CNS(=O)(=O)c1cccc(C#N)c1	576869743	GPQSJRRJBPUJPF-CYBMUJFWSA-N	400.482	-0.623	30	20	HBED	
CCCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccco2)c1=O	603796780	OUTCYHFAIUBAOG-UHFFFAOYSA-N	416.503	-0.136	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)NCCO[C@@H]2CCCC[C@H]2C)CC1	761032269	HAKLNFSRNMWNJQ-IAGOWNOFSA-N	400.545	-0.217	30	20	HBED	
N#C[C@@]1(F)CCN(c2nnc([C@H]3CCC(=O)N3)n2CCCn2cc(CO)nn2)C1	1505316793	YBTFRDWYIWNBPP-DYVFJYSZSA-N	403.422	-0.155	30	20	HBED	
N#Cc1cccc(C(=O)N2CC[C@@]3(C2)CN(C(=O)[C@H](O)N2CCOCC2)CCO3)c1	1780597780	YRLFRERCFXKAPN-PZJWPPBQSA-N	414.462	-0.348	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@]2(CN(C(=O)CCc3nc(N)n[nH]3)CCO2)C1	1781270603	RNOVDVYFEPCHGA-IBGZPJMESA-N	420.470	-0.341	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(CCN(C(=O)[C@@H]3C[C@@H](O)CN3C(=O)OC(C)(C)C)C2)C1	1783616240	RUDSSMNZQAXTHJ-SIFCLUCFSA-N	407.467	-0.180	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](C)N3CCN(C)CC3)[C@H]2C1	1789795585	XOMGHUCMVYQARF-SLHNCBLASA-N	420.554	-0.360	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCCS1(=O)=O)C2	1797711351	SCXWLXXRVRGZRE-YIDVYQOGSA-N	414.524	-0.274	30	20	HBED	
O=C(/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1)NC1CC1	1797742306	PKJFERFQVYKATD-PENZVBFNSA-N	417.510	-0.118	30	20	HBED	
C[C@@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCc3nc(O)nc(O)c3C1)C2	1800982975	XTWODQGBTCXAQQ-VNUHZKFNSA-N	422.507	-0.099	30	20	HBED	
COC(=O)NCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COc1ccccc1C#N	1801994536	PVKOHHRELIIMBY-CCWDJLKJSA-N	416.434	-0.117	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)c3cnoc3)C2)C1	1829766324	RIAADNMKFWTGCK-ZRHASKPBSA-N	404.423	-0.397	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)NC(C)=O)C2)C1	1831413216	QLFLIQHPUGWBKO-OXQOHEQNSA-N	411.499	-0.050	30	20	HBED	
CN(C)CC(=O)N1CCO[C@]2(COCCN(C(=O)COc3ccccc3C#N)C2)C1	1834946279	QTJFAMPSTXJELJ-OAQYLSRUSA-N	416.478	-0.045	30	20	HBED	
Cn1cnc(C(=O)N2CCOC[C@@]3(CN(C(=O)/C=N/N4CCCCC4)CCO3)C2)n1	1837441203	XAYQZBFATMVVPP-GWJWUGQSSA-N	419.486	-0.643	30	20	HBED	
Cc1nn[nH]c1C(=O)N1CCOC[C@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837441764	DQLUZKGBDGOTSW-ATASCALFSA-N	419.486	-0.345	30	20	HBED	
N#CCCC(=O)N1CCC(OC2CCN(C(=O)[C@H](O)N3CCOCC3)CC2)CC1	1837795380	XBKRILFBLANMBN-FQEVSTJZSA-N	408.499	-0.061	30	20	HBED	
COC(=O)NCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc(C#N)c[nH]1)CCO2	1838741770	AWIQVKXAVKPHMG-GOSISDBHSA-N	405.411	-0.688	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3CCC(=O)N3C)CCO2)C1	1839215211	BZSRHKFBYWTKHS-GQIGUUNPSA-N	424.498	-0.136	30	20	HBED	
CC(=O)NCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(C#N)cc3)C2)C1	1839860506	YUONSAKFWMXXBP-FQEVSTJZSA-N	400.435	-0.236	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1CNC(=O)C1)CCO2	1839873419	WNOMTACHRDFYLW-MGPUTAFESA-N	423.466	-0.912	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C[C@](C)(O)CC(=O)O)CCO2	1840182230	ZXSSJKHZNNZUGK-VQTJNVASSA-N	410.467	-0.138	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CC2(CCCN2C(=O)c2cc3n(n2)CCNC3=O)C1	1842562921	CEKLUNHMIAJWID-UHFFFAOYSA-N	413.482	-0.275	30	20	HBED	
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)C(=O)N1CCN(c2ccc(C(N)=O)cn2)CC1	430380339	WNGCLROGGZIFLI-PBHICJAKSA-N	401.467	-0.074	30	20	HBED	
N#CC1(CS(=O)(=O)N(CCCN2CCOCC2)[C@H]2CCS(=O)(=O)C2)CC1	463347644	DDCRCPPPNJZHMP-HNNXBMFYSA-N	405.542	-0.169	30	20	HBED	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(CC#N)CC3)c2)CC1	465151247	XRJLKECWWOGRGW-UHFFFAOYSA-N	419.507	-0.179	30	20	HBED	
N#Cc1ncn(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C#N	499474284	WSMRYOFQALXGHK-UHFFFAOYSA-N	414.447	-0.036	30	20	HBED	
CS(=O)(=O)NCCNC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	603551178	GHXSHBGFANOGCF-UHFFFAOYSA-N	415.497	-0.877	30	20	HBED	
COCCS(=O)(=O)CCCOC(=O)C/N=C1/NS(=O)(=O)c2ccccc21	733394371	KUWUNJSBIVISJF-UHFFFAOYSA-N	404.466	-0.280	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)N2CCC[C@H]2C(=O)OCC)CC1	735923409	SWOJGLZXRFGDLI-HNNXBMFYSA-N	400.501	-0.984	30	20	HBED	
C=CCNC(=O)CN1CC(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1	746493129	OIFZQFVSJCVOJG-UHFFFAOYSA-N	402.517	-0.145	30	20	HBED	
C#CCOc1cc(F)ccc1NC(=O)C(=O)N1CCN(CC(=O)NCCOC)CC1	749667785	XWNXTBQJEPTXSD-UHFFFAOYSA-N	420.441	-0.317	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cccc([N+](=O)[O-])c2)c1=O	758052627	RKTBWGOORNSUJA-UHFFFAOYSA-N	412.427	-0.283	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2cc(S(N)(=O)=O)cc(Cl)c2F)CC1	764142260	JBYMBYRLGWPJCR-UHFFFAOYSA-N	416.862	-0.366	30	20	HBED	
CC(C)(C)OC(=O)N1CCN(C(=O)CNS(=O)(=O)N2CCO[C@@H](C#N)C2)CC1	800013640	DNNCXMLXAVGCGE-ZDUSSCGKSA-N	417.488	-0.876	30	20	HBED	
C#Cc1cc(F)c(NC(=O)C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)c(F)c1	802552543	WZBQEQBRUKPTBG-UHFFFAOYSA-N	420.416	-0.112	30	20	HBED	
COc1ccc(CNC(=O)[C@H](C#N)C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	917037101	VGABOZWOERRUFS-CQSZACIVSA-N	424.417	-0.532	30	20	HBED	
CS(C)(=O)=NC(=O)[C@@H]1CCCN1C(=O)C/N=C1/NS(=O)(=O)c2ccccc21	1625972350	JFAXMCVEQWVETP-LBPRGKRZSA-N	412.493	-0.030	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)N1CCN(S(=O)(=O)N=S(C)(C)=O)CC1	1661973908	UIMDZKVEODSGJW-NSHDSACASA-N	401.536	-0.945	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CC[C@@]3(C2)CN(C(=O)[C@@H]2CCCS2(=O)=O)CCO3)c1	1780335790	LBXJXAAOTPLFCL-MAUKXSAKSA-N	406.464	-0.093	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CC[C@@]2(CN(C(=O)CN3CCS(=O)(=O)CC3)CCO2)C1	1783106562	DKZJEOFZUMXZLQ-VQIMIIECSA-N	413.540	-0.241	30	20	HBED	
O=C1NC[C@@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C/N=C/c4ccco4)C[C@@H]32)O1	1784579297	VXOILJNGNKLGNC-QWLUQUDASA-N	404.423	-0.213	30	20	HBED	
N#CC1(C(=O)N2CC[C@@]3(CN(C(=O)CNCP(=O)(O)O)CCO3)C2)CCC1	1785365520	FDSDJUCEAUUKSV-MRXNPFEDSA-N	400.372	-0.765	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cn1cnnn1	1795860889	DNNFJPJXPZNOLJ-CCWDJLKJSA-N	411.422	-0.787	30	20	HBED	
Cn1nc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)/C=N/O[C@@H]2CCCCO2)cc1O	1797808479	HRVIJMWTABMGQW-AACUENJTSA-N	421.454	-0.142	30	20	HBED	
C[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)[C@H]1SC(=N)NC1=O)C2	1800986175	YNJXSOKTGLOHFR-ZNSALQAWSA-N	400.526	-0.303	30	20	HBED	
NC[C@H](N)C(=O)NC[C@H]1CCN(C(=O)/C=N/N2CCCCC2)[C@@H]1c1cccnc1	1808267838	CMRDBBQDCSGNKC-KARRLCMESA-N	401.515	-0.155	30	20	HBED	
CS(=O)(=O)CCC(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1813577676	XOKYTZOVGPTCPH-KSSFIOAISA-N	407.448	-0.390	30	20	HBED	
N#CCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(C(=O)O)ncn1)CCO2	1833491006	KTZMDQJVNMZVEF-SFHVURJKSA-N	403.395	-0.451	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ncnn1C)CCO2	1833839980	BKXHELRCMFTQNM-IBGZPJMESA-N	407.471	-0.132	30	20	HBED	
N#CCC(=O)NC1CCN(C2CCN(C(=O)c3cc4n(n3)CCNC4=O)CC2)CC1	1834399247	PLIIITUCGLDCBF-UHFFFAOYSA-N	413.482	-0.275	30	20	HBED	
CC(=O)N(C)[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1835125143	KPILYDNRTDIILG-AWEZNQCLSA-N	406.483	-0.487	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CC[C@@H](N)C(N)=O)C2)C1	1837305849	KYLPCCQNFJSJHL-CBGDNZLLSA-N	422.526	-0.196	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc(CO)o3)CCO2)C1	1837964637	MZODTRQIWXUJMK-QRWLVFNGSA-N	406.435	-0.120	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(=O)nc3sccn13)CCO2	1838417263	JLXCHXNRMQOJCL-SFHVURJKSA-N	402.432	-0.541	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CCc3ccc(O)nn3)CCO2)C1	1839651423	DCABUCXQPYEQLT-UGSOOPFHSA-N	410.496	-0.111	30	20	HBED	
C#CC(=O)N1CCO[C@]2(COCCN(C(=O)/C=C/C(=O)NCc3ccccc3)C2)C1	1839805836	SDODCBOPUPRGST-HYGBKTPJSA-N	411.458	-0.051	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccnc(Cl)c3)C2)C1	1840041305	DMURVJLZQKHWSK-GOSISDBHSA-N	407.810	-0.107	30	20	HBED	
C[C@@H](Nc1nccs1)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840041828	JWFMGTLNADRKDS-FZKQIMNGSA-N	422.463	-0.512	30	20	HBED	
C[C@@H](C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](C)S)CCO2)N1CCN(C)CC1	1840162812	INWJNNIHEPIDOQ-FRQCXROJSA-N	414.572	-0.603	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CCOC[C@@]3(CN(C(=O)CNC(N)=O)CCO3)C2)c1	1840921362	UHHLCTCFDATJEI-LJQANCHMSA-N	419.413	-0.564	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCCC12CN(C(=O)C1CCN(S(C)(=O)=O)CC1)C2	1841600082	FAINTZFLNNGDNO-OAHLLOKOSA-N	411.524	-0.100	30	20	HBED	
COCCN(CCC#N)S(=O)(=O)NCCS(=O)(=O)NCc1ccccc1	409559870	YHZQJVBARCAMBF-UHFFFAOYSA-N	404.514	-0.198	30	20	HBED	
N#C[C@@H]1CN(S(=O)(=O)NCc2cccc(OCCN3CCOCC3)c2)CCO1	409573414	XDKJAELVNOXFHL-GOSISDBHSA-N	410.496	-0.044	30	20	HBED	
CC#CCNC(=O)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1	440618111	VIIMFOVPNXFSIF-UHFFFAOYSA-N	408.480	-0.149	30	20	HBED	
N#Cc1cc(Cl)ccc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	444027259	CQHPRTSDVWYBQB-KGLIPLIRSA-N	419.912	-0.012	30	20	HBED	
C[C@H]1CN(C(=O)Cn2cc(NC(=O)C(=O)N3CCO[C@@H](C#N)C3)cn2)C[C@@H](C)O1	475248859	SIWZYXNBPDFFDZ-GUTXKFCHSA-N	404.427	-0.792	30	20	HBED	
CCOc1cccc(C=c2sc(=C(C#N)C(=O)NCCOC)n(CC)c2=O)n1	477016895	MTDKUHWUKJLZEI-UHFFFAOYSA-N	402.476	-0.011	30	20	HBED	
CC(=O)N1CCN(C(=O)CCNC(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	562130975	WWUIWXIDTUMEII-UHFFFAOYSA-N	421.479	-0.966	30	20	HBED	
CCN(CCCNC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1)S(C)(=O)=O	572786984	ZKOOVMLFPUYHJJ-UHFFFAOYSA-N	422.511	-0.610	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)C(=O)N3CCN(C4CC4)C(=O)C3)C2=O)cc1	579756810	VGCYVYOVQMAMTA-QGZVFWFLSA-N	409.446	-0.391	30	20	HBED	
CNC(=O)[C@H]1CCC[C@@H]1NC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1	582870677	MEWXJYZKICQXNW-ZFWWWQNUSA-N	401.471	-0.720	30	20	HBED	
Cn1c(=O)c2c(ncn2CCC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)c1=O	604196079	ISWNZFGUQADELU-UHFFFAOYSA-N	422.449	-0.561	30	20	HBED	
CC(C)CNC(=O)C(C#N)=c1sc(=Cc2cccc(F)c2)c(=O)n1CC(N)=O	608911543	IQSVHRFYRCJTDS-UHFFFAOYSA-N	402.451	-0.191	30	20	HBED	
CCn1c(=C(C#N)C(=O)NCCCOC)sc(=Cc2cnn(CCOC)c2)c1=O	743727738	UPWLBJQJUVFIGW-UHFFFAOYSA-N	419.507	-0.572	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCCOC)sc(=Cc2cnc(C)s2)c1=O	758079862	SSSAALKUZKAZHR-UHFFFAOYSA-N	402.501	-0.036	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2cc(Cl)c3c(c2)OCO3)c(=O)n(C)c1=O	771891034	RBXMTNQYQLWVQS-UHFFFAOYSA-N	400.800	-0.222	30	20	HBED	
Cn1cc(S(=O)(=O)NN=Cc2cc(Br)ccc2O)c(=O)n(C)c1=O	771891817	UZPOGAZHXROJAZ-UHFFFAOYSA-N	417.241	-0.136	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCCOCC)sc(=Cc2cnn(C=C)c2)c1=O	772328007	CZBZVLMWEGUDPG-UHFFFAOYSA-N	411.487	-0.114	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)NCCCn1nc2n(c1=O)CCCC2	787773603	BDXMQWDDCCKZSA-UHFFFAOYSA-N	412.454	-0.618	30	20	HBED	
CCOC(=O)C1CCN(S(=O)(=O)NCCN/C(O)=C2\N=CC=CC2=O)CC1	1116079423	KXEZYCIPVOSVEZ-CCEZHUSRSA-N	400.457	-0.378	30	20	HBED	
N#Cc1ccc(N2C[C@@H](C(=O)OCC(=O)N[C@H]3CCS(=O)(=O)C3)CC2=O)cc1	1318042224	WRKRYBPBXUJYCE-KBPBESRZSA-N	405.432	-0.242	30	20	HBED	
N#C[C@H]1CN(c2nnc(C(=O)N3CCCC3)n2CCN2CCCS2(=O)=O)CCO1	1731187205	ZZBDPQPNGFFTEN-AWEZNQCLSA-N	423.499	-0.722	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@]2(O)CCSC2)CCO1	1770748475	OWAVAPYQCMWTGF-WOSRLPQWSA-N	413.525	-0.223	30	20	HBED	
CC(C)(C#N)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@H](O)N2CCOCC2)C1	1779409685	CHTVWEOMHUEAKO-OXFYSEKESA-N	408.499	-0.299	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1cccc([N+](=O)[O-])c1	1792421363	FSQFVKYLVBEDKM-HBCWATKFSA-N	401.375	-0.185	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CCN1CCOCC1	1795468908	DKGGMFGYSPJIQA-ZMMAXQRCSA-N	409.527	-0.129	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CCN(C)C(C)=O)C2)C1	1831386193	CCILZYLKLHZETE-JXFKEZNVSA-N	409.483	-0.651	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc[n+]([O-])c3)C2)C1	1831387121	LOXDQXIIHJPPSW-OXJNMPFZSA-N	403.435	-0.572	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CN1CC(=O)NC1=O)CCO2	1832482163	FBBULFAZFNAPCQ-HXUWFJFHSA-N	420.466	-0.812	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3csc(N)n3)CCO2)C1	1835789571	NFJFFSAYENDEGE-UGSOOPFHSA-N	408.480	-0.166	30	20	HBED	
C[C@H](Cn1cncn1)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1837639174	BUWYZVXPGWXIQY-UZLBHIALSA-N	401.467	-0.216	30	20	HBED	
N#CCc1ccc(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H](N)CN)C3)C2)cc1	1839361996	RZCGBJFQKKAGBK-FXAWDEMLSA-N	401.467	-0.891	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCNC(=O)c3ccc[nH]3)C2)C1	1840158334	KJBAQZIMWQUVJN-IFXJQAMLSA-N	424.523	-0.091	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)CNC(=O)OC)CCO2	1840318881	GNZQRJDLNOIIDE-LJQANCHMSA-N	413.471	-0.218	30	20	HBED	
CC(=O)N1CCN(CC(=O)N2CC3(CCCN3C(=O)/C=N/N3CCCCC3)C2)CC1	1844259275	YLXSTDDKEVGGJS-HYARGMPZSA-N	418.542	-0.174	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCC[C@H](C(N)=O)C3)CC2)cc1	25173667	IYVFOYPRQWSOET-INIZCTEOSA-N	419.507	-0.412	30	20	HBED	
CCOC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)c1ccc(C)c(S(=O)(=O)NCC#N)c1	428058243	JZZLUFQNBDNIQX-CHWSQXEVSA-N	424.479	-0.017	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)C(=O)Nc1cccc(S(N)(=O)=O)c1	446532898	TVDZMHMIFUSQHH-UHFFFAOYSA-N	409.468	-0.653	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccc(C(=O)OC)c(OC)c2)CC1	484016737	MHRNGTGYJLFVFF-UHFFFAOYSA-N	418.450	-0.133	30	20	HBED	
CN(C1CCCCC1)S(=O)(=O)N1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	503055272	OSYHKEOGBZDUFI-UHFFFAOYSA-N	424.527	-0.413	30	20	HBED	
CCCCNC(=O)C(C#N)=c1sc(=Cc2cc(C#N)cs2)c(=O)n1CC(N)=O	531131796	AOEJPGJNRUMCBW-UHFFFAOYSA-N	415.500	-0.252	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2[C@@H]3CCO[C@@H]3C23CCCC3)CC1	565592006	VKRMGZWSPACASJ-JQHSSLGASA-N	404.511	-0.103	30	20	HBED	
O=C1C=CC=N/C1=C(\O)NCCNC(=O)N1CCN(C(=O)CN2CCCC2)CC1	732466163	MAECCXFULUOSBH-ZCXUNETKSA-N	404.471	-0.538	30	20	HBED	
C#CCCCNC(=O)N1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1	745899688	IWGXWZWJPLUCMR-UHFFFAOYSA-N	414.509	-0.237	30	20	HBED	
CN(C)C(=O)Cn1c(=C(C#N)C#N)sc(=Cc2ccc3c(c2)CCC(=O)N3C)c1=O	774536509	SSPALYKZDNVQBE-UHFFFAOYSA-N	421.482	-0.066	30	20	HBED	
COC(=O)CCN1CCN(C(=O)C(=O)NCCNc2ncccc2C#N)[C@@H](C)C1	787791553	USXJOIPGVQCZPT-AWEZNQCLSA-N	402.455	-0.423	30	20	HBED	
C=CCn1c(CC)nnc1N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	800775158	LNSCPSHWDIIDNU-ZDUSSCGKSA-N	403.530	-0.335	30	20	HBED	
N#Cc1ccnc(C(=O)NCCS(=O)(=O)CCNC(=O)c2cc(C#N)ccn2)c1	816522807	OVRHGIPTSLYLAR-UHFFFAOYSA-N	412.431	-0.205	30	20	HBED	
O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N1CCN(CCN2CCCC2)CC1	917366137	AIIVJHUISQJLND-UHFFFAOYSA-N	405.524	-0.035	30	20	HBED	
CN1CCN(S(=O)(=O)N2CCN(C(=O)NCCc3ccc(C#N)cc3)CC2)CC1	1252977768	PMJXBTOZJZJCJO-UHFFFAOYSA-N	420.539	-0.080	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)Cc2ccc(S(=O)(=O)NC)cc2)CC1	1320162555	IPKZIILQCLAVGS-UHFFFAOYSA-N	406.508	-0.579	30	20	HBED	
CS(=O)(=O)CC(=O)N1CCO[C@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1779064693	MDAOYRAWRQHJOF-IBGZPJMESA-N	412.508	-0.441	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)Cn1cc([N+](=O)[O-])cn1)C2	1782011267	SMGAOGMJMNMUEI-RDTXWAMCSA-N	419.394	-0.607	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2)c1cc(O)n[nH]1	1795692866	OHLBAVGZLHGKNI-BIIPNSFVSA-N	407.427	-0.153	30	20	HBED	
C[C@@H](C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1(O)CCCCC1)n1cnnn1	1797785178	JCFSXSPSSKPXEP-CUSZFKRNSA-N	416.482	-0.478	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccnnc1O)C2	1797815196	LFYRACWGCDVQJL-ICZZDQBYSA-N	419.438	-0.086	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H]1CCCS1(=O)=O	1800391566	ACTUZIBISUXJMN-RBZJEDDUSA-N	415.512	-0.046	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCO[C@]3(COCCN(C(=O)c4nc[nH]n4)C3)C2)cc1	1829902356	NOKNWUNBIDCQEJ-HXUWFJFHSA-N	410.434	-0.011	30	20	HBED	
COC(OC)C(=O)N1CCO[C@@]2(COCCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1831034493	XQSXQGZLWHGETH-OAQYLSRUSA-N	424.494	-0.240	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)/C=C/c3cnccn3)C2)C1	1831403167	YAFJHWRZXZUXEJ-GQANSBOFSA-N	414.462	-0.016	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C(C)(C)NC(C)=O)CCO2	1831466520	PQKQEWGATBZHJQ-MGPUTAFESA-N	411.499	-0.051	30	20	HBED	
O=C1NC[C@@H](C(=O)N2CCO[C@]3(COCCN(C(=O)C#Cc4ccccc4)C3)C2)O1	1831568758	PFBRSQDXZQGMEB-UWJYYQICSA-N	413.430	-0.397	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3CNC(=O)O3)CCO2)C1	1831574204	ZVNRDRSPWLKYME-GLJUWKHASA-N	412.443	-0.648	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@H](C)COC)CCO2	1831615140	OHYHWNSWNDPDAY-VPCYTDGVSA-N	409.483	-0.416	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)C[C@H](NC)C(=O)O)C2)C1	1832451752	LLOCDSRAVKMRBN-KBXCAEBGSA-N	415.512	-0.575	30	20	HBED	
N#Cc1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@H]4CCC(=O)N4)C3)C2)c1	1838905868	DDYDLAMQJJHTMO-UTKZUKDTSA-N	412.446	-0.093	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3ccc4ncncc4c3)C2)C1	1840042346	OWNNKYGKPDSBRR-OAQYLSRUSA-N	424.413	-0.212	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C#N)CCC1)CCO2	1840814854	JDIJAIJGDQPCMB-MGPUTAFESA-N	404.467	-0.243	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=C(/C)C(=O)O)CCO2)C1	1840838334	ABFDQTZDLYUOPZ-TXRMIHFUSA-N	424.450	-0.017	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CCCC34CN(C(=O)CC[C@@H](N)C(N)=O)C4)c2c1	1845581505	XLAJABJTYORCOK-CQSZACIVSA-N	409.450	-0.156	30	20	HBED	
N#Cc1c(F)cccc1-n1ccc(NC(=O)C(=O)N2CC[C@@H](S(N)(=O)=O)C2)n1	440274767	YDRPSQJYCKOYQW-SNVBAGLBSA-N	406.399	-0.289	30	20	HBED	
COC(=O)[C@H]1[C@@H](O)CCCN1C(=O)C(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1	445195710	MMMXQXHTCLALHC-LSDHHAIUSA-N	412.406	-0.339	30	20	HBED	
CCOc1ccc(C#N)cc1NC(=O)C(=O)N1CCN(CCS(N)(=O)=O)CC1	494401895	BAJYLGOCCWVOQG-UHFFFAOYSA-N	409.468	-0.672	30	20	HBED	
C[C@@H](CNC(=O)C(=O)N1CCC(Oc2ccc(C#N)cc2F)CC1)S(N)(=O)=O	508322115	MFZRJQMRWSNROK-NSHDSACASA-N	412.443	-0.140	30	20	HBED	
CNS(=O)(=O)c1ccc(S(=O)(=O)N(CCC#N)CCN2CCOCC2)cc1	517827166	SKEZHUIPMNJLNA-UHFFFAOYSA-N	416.525	-0.169	30	20	HBED	
C=C(C)CN(CC)C(=O)[C@@H](C)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	533378606	LKWDWZYMWUNRRP-SJORKVTESA-N	414.572	-0.280	30	20	HBED	
C=C(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CCOC)C(=O)C1	549639153	RTRLBAQFSZTTIE-CYBMUJFWSA-N	400.505	-0.241	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCC(O)(CN3CCOCC3)CC2)cc1	566649229	HHPJZSAOGZLFFD-UHFFFAOYSA-N	422.507	-0.478	30	20	HBED	
C[C@H](O)CN(C(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O)[C@H](C)CO	581033328	CTFQTBQNJDTDPY-JKIFEVAISA-N	402.451	-0.634	30	20	HBED	
Cn1c(=O)c2cc(C(=O)N3CCN(c4ccc(C#N)cn4)CC3)n(C)c2n(C)c1=O	604310693	FCIYRQVOHCHKAY-UHFFFAOYSA-N	407.434	-0.195	30	20	HBED	
CCn1cc(C=c2sc(=C(C#N)C(=O)N3CCCC3)n(CCOC)c2=O)cn1	732561840	UPDYLRZGINJVLI-UHFFFAOYSA-N	401.492	-0.102	30	20	HBED	
Cn1cnc(S(=O)(=O)NCC(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)c1	756890083	HKEDKKVFYQYFOP-NEPJUHHUSA-N	412.472	-0.426	30	20	HBED	
CCOCCCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2ccn(C)c2)c1=O	763437063	YQLYCFXGCVXREX-UHFFFAOYSA-N	418.519	-0.059	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN(CC(=O)N2CCCC2)CC1)c1cc[nH]n1	789944279	PILNEJCYKLDYEN-UHFFFAOYSA-N	420.470	-0.540	30	20	HBED	
C#CCN=c1nc(N2CCC(OCCO)CC2)[nH]c(N2CCC(OCCO)CC2)n1	804576685	BFYUTFJALKPJAN-UHFFFAOYSA-N	420.514	-0.706	30	20	HBED	
Cc1nc(C#N)c(N2CCC(C(=O)N[C@H](C)C(=O)N3CCS(=O)(=O)CC3)CC2)o1	1116758017	NLTIDVMUUDSXTQ-GFCCVEGCSA-N	423.495	-0.167	30	20	HBED	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCO[C@H](C#N)C1	1321606494	NNXIOOULHKWOGP-UKRRQHHQSA-N	415.493	-0.481	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1C[C@@]1(O)CCSC1	1360715941	YHGNGTOEEYTZNQ-ZOWXZIJZSA-N	416.529	-0.515	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)c3cnncc3C(=O)O)C2)C1	1779520724	CUHBYXOPTMCKBI-DJJJIMSYSA-N	402.407	-0.343	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cc(O)nc(O)c1)C2	1782010616	PIWUZWYZAPDKAS-BFUOFWGJSA-N	403.391	-0.292	30	20	HBED	
C=CCC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	1794250970	BKHRNXLMQCJAKC-BTTYYORXSA-N	414.466	-0.352	30	20	HBED	
O=C(/C=N/N1CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1nc[nH]c1[N+](=O)[O-])C2	1797742377	YFVPVXRXGTXDQP-BBZZDDAKSA-N	419.442	-0.007	30	20	HBED	
C[C@](O)(CC(=O)O)CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C#N)c[nH]1)C2	1801006028	KTHZSSRNUYMZLM-OESLAJAZSA-N	404.423	-0.295	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cc(C)n(C)n3)C2)C1	1831387943	MZMFJSQFSVVJSZ-UTKZUKDTSA-N	418.494	-0.234	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H](C)Cn3cncn3)C2)C1	1831397144	UUJMYSVQSCATGG-HLIPFELVSA-N	419.482	-0.591	30	20	HBED	
Cn1cccc(C(=O)N2CCO[C@]3(COCCN(C(=O)C4(C#N)CC4)C3)C2)c1=O	1831884162	RFGUIYGLJBLALY-HXUWFJFHSA-N	400.435	-0.241	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](C)n3cnnn3)C2)C1	1832462604	PPIRSBSDXWFFLS-YOEHRIQHSA-N	410.500	-0.390	30	20	HBED	
N#CC1(C(=O)N2CCO[C@@]3(COCCN(C(=O)CN4CCSCC4)C3)C2)CC1	1835339033	BNCPKGMZLRQVKT-LJQANCHMSA-N	408.524	-0.205	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CN3CCN(C)CC3)CCO2)C1	1836667932	FMUHQZMNMYSWNL-WIYYLYMNSA-N	424.542	-0.719	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1837212414	BKEQEVYQLJKSIH-IFXJQAMLSA-N	424.454	-0.799	30	20	HBED	
Cc1cc(/C=C/C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)no1	1837558625	SWZMVMMSVXVNAI-LSTKMXGYSA-N	403.391	-0.459	30	20	HBED	
C#CCCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H](COC)NC(C)=O)CCO2	1837735178	GXVHHWSUTWBHKL-WIYYLYMNSA-N	423.510	-0.213	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCCC3=O)C2)C1	1839224805	ZBFLUYRGVKQVIZ-OXQOHEQNSA-N	424.498	-0.134	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cccc3nccn13)CCO2	1839553182	LGNLCILNSYYKHQ-HXUWFJFHSA-N	412.402	-0.508	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H](C)N(C)CC)CCO2	1839637222	BAHJGMCKATZAEQ-FLNVOPPSSA-N	422.526	-0.359	30	20	HBED	
C=C(C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CNC(=O)O3)C2)C1)C(F)(F)F	1839891781	XMTSGOBTTWSNSG-XHDPSFHLSA-N	407.345	-0.330	30	20	HBED	
CNC(=S)NCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H](C)S)CCO2	1840161178	GOBYXSGOPPHRTE-BLLLJJGKSA-N	404.558	-0.755	30	20	HBED	
COC(=O)NCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(C#N)cc3)C2)C1	1840321979	NKCVFOQMOIYMRL-FQEVSTJZSA-N	416.434	-0.016	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)/C=C/c3cnc[nH]3)CCO2)C1	1840341413	NHDKZKRTADROMJ-WXVIEYATSA-N	402.451	-0.082	30	20	HBED	
Cn1c(=O)c2c(CC(=O)N3CCCC34CN(C(=O)CC#N)C4)csc2n(C)c1=O	1845013783	HYUUAYOHHDQDTQ-UHFFFAOYSA-N	415.475	-0.042	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCS(=O)(=O)CC3)CC2)cc1	432860800	ULRSRIQPAQVFTM-UHFFFAOYSA-N	412.493	-0.285	30	20	HBED	
C=CCNC(=O)c1ccc(NC(=O)CNS(=O)(=O)c2c[nH]c(C(N)=O)c2)cc1	468028570	ITYIJEMQYALNJH-UHFFFAOYSA-N	405.436	-0.054	30	20	HBED	
COCCn1c(N)c(C(=O)CN2CCN(c3ccc(C#N)cn3)CC2)c(O)nc1=O	497498188	YYWBJPUTIHOMBS-UHFFFAOYSA-N	413.438	-0.551	30	20	HBED	
C=CCn1c(-c2nnc(O)c3ccccc23)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1	508847658	KXNLBBKLUAWTSC-LBPRGKRZSA-N	420.433	-0.073	30	20	HBED	
CCC[C@H](C)NS(=O)(=O)Cc1cccc(NC(=O)C(=O)NCC(=O)NCC#N)c1	509016223	MXORIVHRGMQHDM-ZDUSSCGKSA-N	423.495	-0.011	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCC(C(=O)N3CCOCC3)CC2)cc1	550452156	KMCKIERVSGUYIN-UHFFFAOYSA-N	420.491	-0.066	30	20	HBED	
COC(=O)c1cn(CCNC(=O)c2ccc(C)c(S(=O)(=O)NCC#N)c2)nn1	552417316	GDGTYKCBHAZAQO-UHFFFAOYSA-N	406.424	-0.395	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCCC[C@H]2N2CCOCC2)CC1	554062368	WHJLVRSTLQFXFK-QZTJIDSGSA-N	421.542	-0.808	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@H]2CCCN(CC(F)(F)F)C2=O)C1=O	561708075	XDYUDDPUWOUXEA-RYUDHWBXSA-N	404.389	-0.099	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)N2CCN(c3nc(N)ns3)CC2)c1	570765052	BHEQDPAMVFJOBM-UHFFFAOYSA-N	407.481	-0.381	30	20	HBED	
CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccc3c(c2)CCO3)c(=O)n1CC(N)=O	608911018	DHAQUOJNMBJXFR-UHFFFAOYSA-N	412.471	-0.642	30	20	HBED	
C=CCNC(=O)NC(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c1cn(C)c(C)n1	726642183	VMMUIAHPOAUXEN-SNVBAGLBSA-N	401.445	-0.660	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)C(=O)NCCNC(=O)OC(C)(C)C)CC2)c1C#N	786703400	NTPMRCUYINTCRI-UHFFFAOYSA-N	419.486	-0.110	30	20	HBED	
CCOC(=O)c1cnn(CC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1C#N	1323858699	DFWUBFWENYBBRK-ZDUSSCGKSA-N	409.468	-0.737	30	20	HBED	
CC(C)NS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CC[C@](F)(C#N)C1	1706657508	OUGWODZZLKPDHU-WBMJQRKESA-N	413.479	-0.001	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@@H]1C[C@H](O)CN1)C2	1779338022	HZWPONSGXXAKDQ-JURYVKQJSA-N	409.527	-0.204	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)C(C)(C)NC(C)=O)C[C@@H]21	1783529463	OCQVTDSWRKNXBZ-RIGXYXMPSA-N	420.510	-0.261	30	20	HBED	
C[C@@H](S)C(=O)N1CC[C@@]2(CN(C(=O)C3CCN(S(C)(=O)=O)CC3)CCO2)C1	1783892332	AIIGDFOVGFEDRY-DYVFJYSZSA-N	419.569	-0.194	30	20	HBED	
C#CC(=O)N1CCO[C@@]2(CCN(C(=O)[C@]3(O)CCN(C(=O)OC(C)(C)C)C3)C2)C1	1784011113	NAGKXFDLRRYHEE-PMACEKPBSA-N	407.467	-0.179	30	20	HBED	
NC(=O)CCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#CC3(O)CCCCC3)[C@H]2C1	1788637345	ORMIBIIENARDMG-ULQDDVLXSA-N	405.495	-0.070	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1cc(Cl)cn1)C2	1792488780	TVNJGLZJYYNWTF-CNWIRUGESA-N	421.885	-0.016	30	20	HBED	
CC(=O)OC[C@@H](OC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC1CC1	1793260108	AMHNSWBPEFAZFR-SFNKJDCFSA-N	406.435	-0.516	30	20	HBED	
CC(=O)NC(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C(C)(C)NCCC#N)C2	1793374388	SXENSCMRBGYEBO-MUJYYYPQSA-N	407.515	-0.227	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc([N+](=O)[O-])[nH]1	1798743507	HNBHZJYACLWFII-LXLDKNIXSA-N	417.422	-0.016	30	20	HBED	
C[C@H](S)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](O)CNC(=O)OC(C)(C)C)C2	1800981218	KWTSCYDMJYJCPJ-QNSTZXKLSA-N	417.528	-0.220	30	20	HBED	
CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)S)C2	1801289229	PTLWPZSIKDBKRT-GIRXQMHSSA-N	409.512	-0.635	30	20	HBED	
CC(C)CNC(=O)C(=O)NC[C@@H]1CCN(C(=O)C#CC(=O)O)[C@H]1c1cccnc1	1808452991	NHDREJRRGKBWFH-YJBOKZPZSA-N	400.435	-0.052	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccncc3O)C2)C1	1831397233	WFDXOIHBGMUQSG-QRWLVFNGSA-N	403.435	-0.105	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)[C@@H]3CNC(=O)O3)CC2)CC1	1833465277	UVGHDPGXHQSOSA-YOEHRIQHSA-N	406.483	-0.295	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@H]1C=CCN1)CCO2	1836479744	PGVVJKJNSAZNKG-OXJNMPFZSA-N	407.467	-0.520	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1837735088	FPNGQDONSNLSMG-UZLBHIALSA-N	422.482	-0.712	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3cncn3C)C2)C1	1839174168	JVHSRPGNDWQQIH-FQEVSTJZSA-N	420.466	-0.001	30	20	HBED	
N#CCc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)CNC(N)=O)C3)C2)cc1	1839364567	HFTCVJOZRWILNP-HXUWFJFHSA-N	415.450	-0.509	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1c(F)ccc(O)c1F)CCO2	1839412136	FHKQMPUYLBSQBX-LJQANCHMSA-N	424.356	-0.172	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cnnn3)C2)C1	1839887629	KTGFAKYBWHAJOI-OAHLLOKOSA-N	400.386	-0.659	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCn3ccnn3)CCO2)C1	1840448353	MBOVQZIBEOUXBX-OXJNMPFZSA-N	421.498	-0.302	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)/C=C/c1cnccn1)CCO2	1840487549	MHQSZBYFTHYPRO-SNDJDQCESA-N	400.391	-0.966	30	20	HBED	
Cn1cnc2c1c(=O)n(CC(=O)N1CCN(Cc3ccccc3)[C@H](C#N)C1)c(=O)n2C	510123532	DPEDUXWSXLMTTI-MRXNPFEDSA-N	421.461	-0.330	30	20	HBED	
COc1cc(CNC(=O)CN(CC#N)S(=O)(=O)N(C)C)cc(OC)c1OC	514803019	YWCVZPQTBLFKSF-UHFFFAOYSA-N	400.457	-0.039	30	20	HBED	
CCn1nccc1C=c1sc(=C(C#N)C(=O)NC)n(-c2ccc(C(N)=O)cc2)c1=O	532800270	HDTLMLAGOOVJQZ-UHFFFAOYSA-N	422.470	-0.537	30	20	HBED	
N#CCNC(=O)CNC(=O)c1cc(I)ccc1-n1cnnn1	561394073	DRJUQOJFFCDZMH-UHFFFAOYSA-N	411.163	-0.364	30	20	HBED	
CS(=O)(=O)N1CCCN(C(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)CC1	565108716	MATVLIUPSQQTRT-UHFFFAOYSA-N	417.451	-0.429	30	20	HBED	
C[C@H](NC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1)[C@H](C)N1CCOCC1	567260218	WMRSUBWAHLJWPA-HOTGVXAUSA-N	400.483	-0.173	30	20	HBED	
CN(CCCNC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)S(C)(=O)=O	603612717	NNERDHPWLLRZOR-UHFFFAOYSA-N	402.498	-0.110	30	20	HBED	
CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)OCC(=O)NCC#N)c1	731236668	HVYUKWHGDAHMAS-UHFFFAOYSA-N	410.452	-0.370	30	20	HBED	
C#C[C@H](NC(=O)C(=O)Nc1cnn(CC(=O)N2C[C@H](C)O[C@H](C)C2)c1)[C@H]1CCCO1	773801525	ZUDWSQXWIIFQPE-HDEZJCGLSA-N	417.466	-0.246	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)N2CCC(C(N)=O)CC2)c1	927577025	YABHUEBNJJCZQE-CYBMUJFWSA-N	421.475	-0.133	30	20	HBED	
C#CCNC(=O)CN1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)[C@@H]1CC[C@H](C(=O)N2CCCC2)O1	1109715842	GJERWGBTDXZWQN-RSJGLCBASA-N	402.495	-0.373	30	20	HBED	
COc1cc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CC(N)=O)c2=O)ccc1F	1116373451	GGGYKSBWINEDOG-UHFFFAOYSA-N	418.450	-0.430	30	20	HBED	
Cn1nc(Br)c2c(=O)n(CC(=O)NC3CCN(CC#N)CC3)cnc21	1318308867	XSQOFGWFUMJBPR-UHFFFAOYSA-N	408.260	-0.003	30	20	HBED	
CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)NCc1cccc(OCC#N)c1)C2	1320630496	PVIONEZJPCVMPW-UHFFFAOYSA-N	413.438	-0.239	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cn2cncc(F)c2=O)CC1	1559413428	INKOFMDZXLITNI-UHFFFAOYSA-N	405.411	-0.213	30	20	HBED	
CNS(=O)(=O)CCn1c(-c2ccc[nH]2)nnc1N1CCN(C2CC2)[C@H](C#N)C1	1729740598	DEAYANNWFMVGMP-CQSZACIVSA-N	404.500	-0.001	30	20	HBED	
C#CCO[C@@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1cc([N+](=O)[O-])cn1)C2	1793340250	CICIFGUYQUVHGH-ZJOBFFGXSA-N	405.411	-0.581	30	20	HBED	
CN1CCN(CCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2cc(C#N)c[nH]2)C3)CC1	1795445456	IRVOJHNDIIBWRW-XEMDLRDOSA-N	414.510	-0.273	30	20	HBED	
C=CC[C@H](C(=C)C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CN1C(=O)CNC1=O)C2	1797645221	WLIFHGKISCOEOU-BASYENTBSA-N	404.467	-0.104	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(O)ncn1)C2	1797809747	DIFBLSVYXXSZDJ-OBOJHCTOSA-N	419.438	-0.086	30	20	HBED	
O=C(/C=N/O[C@@H]1CCCCO1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(O)n[nH]1)C2	1797811659	RCVHONAGENJYDZ-NLGHPRIMSA-N	407.427	-0.153	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1ccc2ncnn2c1	1799081667	QCAIHVVCYAUQCS-REGYPHIPSA-N	411.462	-0.100	30	20	HBED	
C[C@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C#N)c[nH]1)C2)N1CCN(C)CC1	1799184976	UNGCEJGMAQUDQV-VYCZESIESA-N	414.510	-0.275	30	20	HBED	
O=C(O)C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccc3nc(CO)[nH]c3c1)C2	1800778382	QZDFAQJUXBBHEV-DBWKPXFBSA-N	412.402	-0.654	30	20	HBED	
Cc1cc(C#N)cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CN2C(=O)C=CC2=O)c1	1801120685	TZVKUZHWEHAHKV-UPHUGPLXSA-N	422.441	-0.005	30	20	HBED	
O=C(O)C#CC(=O)Nc1cc([C@@H]2CCCCN2C(=O)C[C@@H]2NC(=O)NC2=O)[nH]n1	1822198032	ZUZFKIMVDNNYNV-QWRGUYRKSA-N	402.367	-0.912	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CCC(=O)N1)CCO2	1835307792	IWQRPPLQUMAVEC-FOIQADDNSA-N	423.466	-0.769	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)CN3CCNC3=N)CCO2)C1	1835632581	ZLHJYQMPUJWMCU-YJBOKZPZSA-N	413.544	-0.763	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)COCCOC)C2)C1	1837397729	SPSPVQIAOVEFAP-JXFKEZNVSA-N	414.499	-0.321	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3nccn3)C2)C1	1837401022	SJAHTSPNZOIFLX-BEFAXECRSA-N	407.471	-0.692	30	20	HBED	
C[C@@H](CN)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC3(O)CCCCC3)CCO2)C1	1837489471	IGNVYPWDHLKUOF-UWJYYQICSA-N	407.511	-0.264	30	20	HBED	
C[C@H](C(=O)N1CCOC[C@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1)n1cncn1	1838741995	LKKDUGPYKWPWMU-AUUYWEPGSA-N	413.438	-0.191	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(C#N)cc3)C2)C1	1839164206	XMPHQNHJZQBTKV-YWZLYKJASA-N	400.435	-0.237	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(Br)CC1)CCO2	1839208218	BTNXVCPOAKZMGS-HNNXBMFYSA-N	415.240	-0.542	30	20	HBED	
Cc1nc(C)c(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)s1	1840041487	PCNZDSLHWCHKNC-GOSISDBHSA-N	407.448	-0.082	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)/C=C/c3cnccn3)C2)C1	1840044291	SSBSZMZRUMZFGD-VQSDEBNRSA-N	400.391	-0.966	30	20	HBED	
Cc1ccc(C(=O)C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cc1	1840100184	YFMZACSRMFTHEE-NRFANRHFSA-N	414.414	-0.278	30	20	HBED	
C=CCC(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cccc([N+](=O)[O-])c3=O)C2)C1	1840175456	RFXXVNGJZGHXFC-IBGZPJMESA-N	420.422	-0.211	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC12CN(C(=O)CCN1C(=O)Cc3ccccc3C1=O)C2	1846194398	BKUIWFDNHFUILY-UHFFFAOYSA-N	423.425	-0.107	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc3c(c2)OCCO3)c1=O	7394503	AQGBUVKBXJOQJW-UHFFFAOYSA-N	400.391	-0.046	30	20	HBED	
C=CCNC(=O)c1ccc(NC(=O)C(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1	52706310	RJDZBEJFJRTCGL-UHFFFAOYSA-N	413.478	-0.036	30	20	HBED	
Cc1ccsc1C=c1sc(=C(C#N)C(=O)[C@H]2CCOC2)n(CC(N)=O)c1=O	548290084	WRDXMVXKAOPCBO-NSHDSACASA-N	403.485	-0.126	30	20	HBED	
C[C@@H]1CN(C(=O)Cn2cc(NC(=O)NCCn3cnc(C#N)n3)cn2)C[C@@H](C)O1	554260100	STRAZMIWBLACFH-CHWSQXEVSA-N	401.431	-0.196	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CC[C@@H](CO)[C@H](O)C2)CC1	584315154	LVGQUSVGQIVZMB-DLBZAZTESA-N	422.507	-0.934	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CC[C@H](CO)[C@H](O)C2)CC1	584315155	LVGQUSVGQIVZMB-IAGOWNOFSA-N	422.507	-0.934	30	20	HBED	
N#CC(C(=O)N1CCSCC1)=c1sc(=Cc2cccs2)c(=O)n1CC(N)=O	609564030	QKWWPOARRSJSGL-UHFFFAOYSA-N	420.541	-0.465	30	20	HBED	
C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](NS(C)(=O)=O)C1	669806041	RYAZXAMQPDTVQW-RYUDHWBXSA-N	406.534	-0.408	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCO[C@H](c3noc(C4CC4)n3)C2)c1=O	750010257	RJTMHHSNSMFRLD-AWEZNQCLSA-N	416.438	-0.165	30	20	HBED	
CNC(=O)[C@@H](C)NC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1	752135607	CDPUSPHVLMHPOZ-FLPVWEGSSA-N	409.468	-0.311	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC2CCN(C(=O)OCC)CC2)CC1	774988231	QQYJJBRXKSOFOF-UHFFFAOYSA-N	409.487	-0.830	30	20	HBED	
C[C@@H](C(=O)NC1(C#N)CCC1)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	787263830	XJJDHXPOCQRBPW-UONOGXRCSA-N	418.541	-0.928	30	20	HBED	
CN(CCCNC(=O)CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1C#N)S(C)(=O)=O	796487366	APMJLZKNXPOEHQ-AWEZNQCLSA-N	417.532	-0.171	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CNS(=O)(=O)c2ccc(OCC)cc2)CC1	1261439378	ITUDTMGCANEEBP-UHFFFAOYSA-N	422.507	-0.743	30	20	HBED	
CS(=O)(=O)N1CC[C@@H](NC(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1	1312628045	YNYGNOLBHNBGNM-HZPDHXFCSA-N	405.480	-0.008	30	20	HBED	
N#C[C@@H]1CN(c2nnc(-c3ccc[nH]3)n2CC2(O)CCS(=O)(=O)CC2)CCO1	1555994018	UDBLRZCYUILGTO-CYBMUJFWSA-N	406.468	-0.058	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN3CCOC3=O)C[C@@H]21	1783528690	ZYDQOYWTFPCTAD-YBVPMBIDSA-N	420.466	-0.723	30	20	HBED	
NC[C@H](N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)/C=C/C(=O)c3cccs3)[C@H]2C1	1787512354	CYELFQPLWPHMGH-YYOQYYTKSA-N	406.508	-0.247	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)N(C)C(C)=O)C2	1792488589	JPDWDJMLYCNQBP-JKTQWAHQSA-N	406.483	-0.699	30	20	HBED	
C=CCO[C@H](C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)[C@H]1SC(=N)NC1=O)C2	1793355757	QAFCDSONEAJUDR-ZLCQRPCESA-N	424.523	-0.030	30	20	HBED	
C=CCOCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1C(=O)CNC1=O	1793759998	DNNHMVCKWPMMIZ-ZSBFGKGUSA-N	408.455	-0.889	30	20	HBED	
O=C1CC[C@H](C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/O[C@H]2CCCCO2)C3)N1	1795389150	OZCIBSFEZYOWAR-WMWDVDDSSA-N	408.455	-0.616	30	20	HBED	
COc1nn(C)cc1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(C)(C)NCCC#N	1795597697	APRSLRDARBHBLE-MIFYACCESA-N	418.498	-0.086	30	20	HBED	
CN[C@@H](CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cccc(C#N)c1)C(=O)O	1798859282	CGDPXNRJKLVICR-DFGXFYAUSA-N	400.435	-0.176	30	20	HBED	
CC#C[C@H](CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](N)CN)C2)c1ccc(O)cc1	1801056382	AUTCBDQIHQFVQJ-GOBLKYCHSA-N	414.506	-0.235	30	20	HBED	
CC(C)(C)OC(=O)NC[C@H](O)CC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C#CC(=O)O	1801990865	WAHYWMKPFAPSED-LXTVHRRPSA-N	423.466	-0.012	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)COc3cccnn3)C2)C1	1831438412	QMIFAWGNMYBNPB-OXJNMPFZSA-N	420.466	-0.097	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCN3C(=O)C=CC3=O)CCO2)C1	1832024497	HGXRCEGBYUSTBQ-IERDGZPVSA-N	419.478	-0.030	30	20	HBED	
NC(=O)[C@H](N)CCC(=O)NC1CCN(C2CCN(C(=O)C#CC3CC3)CC2)CC1	1834733978	MIFLTSKSXBXLGU-GOSISDBHSA-N	403.527	-0.436	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCOC[C@@]2(CN(C(=O)CS(C)(=O)=O)CCO2)C1	1835256528	ICLCPXRXUUZOOB-RDTXWAMCSA-N	418.512	-0.940	30	20	HBED	
CN(C)CCC(=O)N1CCO[C@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1835382878	BGEYWKVGRSWTCA-HXUWFJFHSA-N	409.531	-0.324	30	20	HBED	
O=C1CC[C@@H](C(=O)N2CCOC[C@]3(CN(C(=O)C/N=C/c4ccco4)CCO3)C2)N1	1837562093	CMAJVNKOWVAZGY-SZSKVCQJSA-N	418.450	-0.567	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@]2(COCCN(C(=O)Cn3ccnn3)C2)C1	1837562302	JSVMZZUKLCDNMJ-DKLCPLSMSA-N	416.438	-0.553	30	20	HBED	
N#Cc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)[C@@H]4CCC(=O)N4)C3)C2)cc1	1838949917	CSDXIVWAEIPFQG-UWJYYQICSA-N	412.446	-0.093	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)C(Cl)(Cl)Cl)C2)C1	1840044772	WZNYLJKDFIOVDR-CYBMUJFWSA-N	413.641	-0.099	30	20	HBED	
CNS(=O)(=O)CCNC(=O)C(=O)Nc1c(C)c(C)nn1-c1ccc(C#N)cc1	443781294	NFCXJQJXDSNLQA-UHFFFAOYSA-N	404.452	-0.035	30	20	HBED	
C[C@@H](C(=O)N1CCN(c2nccnc2C#N)C[C@H]1C)N1C(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	465495545	BUCPMNSOOYYKBK-GCPWGDDRSA-N	424.461	-0.064	30	20	HBED	
CS(=O)(=O)N1CCN(S(=O)(=O)N2CC[C@H](Oc3ccc(C#N)cn3)C2)CC1	490050508	ZYNJNCIILVXGFX-AWEZNQCLSA-N	415.497	-0.772	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1C1CCN(C)CC1	517993142	GANYNYANCOJDNY-UHFFFAOYSA-N	414.535	-0.061	30	20	HBED	
COCCOc1ccc(C#N)cc1NC(=O)C(=O)NC[C@@](C)(O)CN1CCOCC1	542290099	DQGPKEGJXUZJMT-HXUWFJFHSA-N	420.466	-0.279	30	20	HBED	
COCCN(C)CCNC(=O)C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1	586850622	YHTQSZPPHAPNPC-UHFFFAOYSA-N	404.471	-0.233	30	20	HBED	
N#Cc1ccc(CN2CC[C@@H](NC(=O)C(=O)NCCOC[C@@H]3CCOC3)C2=O)cc1	588108396	JJONDXZARKKRFC-QZTJIDSGSA-N	414.462	-0.055	30	20	HBED	
Cn1nccc1C=c1sc(=C(C#N)C(=O)Nc2ccccc2)n(CC(N)=O)c1=O	608911188	PWBRJEGBJVWVPQ-UHFFFAOYSA-N	408.443	-0.730	30	20	HBED	
CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	609517986	MGPIVOIQRAJMRP-HNNXBMFYSA-N	421.479	-0.968	30	20	HBED	
CCN1C(=O)[C@H]2CN(C(=O)[C@@H](C)NS(=O)(=O)c3ccc(C#N)cc3)CCN2C1=O	610811556	WBYWYFXDKWHEPA-IUODEOHRSA-N	419.463	-0.280	30	20	HBED	
CCn1nccc1C=c1sc(=C(C#N)C(=O)Nc2ccccc2)n(CC(N)=O)c1=O	611078598	PVSGKAZRSRPJAU-UHFFFAOYSA-N	422.470	-0.247	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1C[C@@H]1CCOC1	749869232	LANVBLCUNLHITG-ZDUSSCGKSA-N	401.492	-0.291	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCCCN2CCCC2=O)cc1	769637689	CVQWIGNIUVMITN-UHFFFAOYSA-N	422.463	-0.492	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)NCCS(=O)(=O)CCc2ccccc2)C1=O	800349645	PDJYLGYOTNBJCI-UHFFFAOYSA-N	407.448	-0.263	30	20	HBED	
COC[C@H](O)CNC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1	802627330	WCQZSVSNCBKKPW-KCMXIOEKSA-N	412.468	-0.439	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCC[C@@H](S(=O)(=O)N(C)CCOC)C1)[C@@H]1CCCO1	809308286	KNUDGQCUXGLPJG-PMPSAXMXSA-N	415.512	-0.818	30	20	HBED	
O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)N1CCSC[C@@H]1c1nn[nH]n1	1639025914	SPGBPBRHKIMLND-LLVKDONJSA-N	407.481	-0.055	30	20	HBED	
CC[C@@H](NC(N)=O)C(=O)N1CCO[C@]2(CCN(C(=O)C/N=C/c3ccco3)C2)C1	1779137343	VFYRVFZFXDMCAJ-YMHCHUIFSA-N	405.455	-0.025	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)COCCO)C1	1780762852	QXFABHCZFYBLOV-UMZBGCALSA-N	409.483	-0.632	30	20	HBED	
COc1cc(CCC(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)ccn1	1783558235	UWOPXAGOBRZJHK-HXUWFJFHSA-N	401.419	-0.059	30	20	HBED	
NC[C@H](N)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)C#Cc3ccc(Cl)cc3)[C@H]2C1	1783918193	KTBMLHQOBBVEQI-DKIMLUQUSA-N	404.898	-0.043	30	20	HBED	
O=C1C[C@H](C(=O)N2CC[C@@]3(CN(C(=O)/C=N/O[C@H]4CCCCO4)CCO3)C2)CCN1	1784036191	QEHGHVOIGFQKIS-CEGVDTJTSA-N	422.482	-0.129	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ccc(O)c([N+](=O)[O-])c3)C[C@@H]21	1791078289	SPCPCHNFBZSNKW-XEZPLFJOSA-N	417.374	-0.018	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](S)C(C)C)C2	1797584064	MVDAUAQFVYMWAO-WPLOAARJSA-N	403.501	-0.405	30	20	HBED	
O=C(O)C#CC(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)Cn1cccc([N+](=O)[O-])c1=O)C2	1801990319	SODCUDAXUCJHDG-CLLJXQQHSA-N	402.363	-0.517	30	20	HBED	
NC(=O)c1ncccc1C(=O)N1CC[C@@H](CNC(=O)C#CC(=O)O)[C@@H]1c1cccnc1	1812875153	ROXXNURJXCGCIK-LIRRHRJNSA-N	421.413	-0.017	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCCC3)C2)C1	1829762354	HDZSGIYRVTTZSO-QEVIJRNUSA-N	420.510	-0.603	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)CC(C)=O)C2)C1	1829773611	ONSSBLLBDBHUFE-WUDFEMJASA-N	421.494	-0.084	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3cnc(N(C)C)o3)CCO2)C1	1833896117	NYNYFURDTOSNEV-MGPUTAFESA-N	420.466	-0.151	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccnc3)CCO2)C1	1834383078	AMHJRURBLSLGOP-HXUWFJFHSA-N	418.498	-0.379	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)CNC(=O)c4ccco4)C3)C2)CC1	1835342187	MTDUMVDIWLKVHO-FQEVSTJZSA-N	416.434	-0.230	30	20	HBED	
CN(C)c1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)nc1	1840040832	AJGKOJZIJAEBQZ-HXUWFJFHSA-N	416.434	-0.694	30	20	HBED	
O=C1NC(=O)[C@H](CC(=O)N2CCCC23CN(C(=O)C#CC2(O)CCCCC2)C3)N1	1841960437	YZJAHJQFDWMATG-AWEZNQCLSA-N	402.451	-0.514	30	20	HBED	
O=C(c1cc(=O)n2[nH]nnc2n1)N1CC2(CCCN2C(=O)C#Cc2ccccc2)C1	1842730184	PWFAOZAKJLMCCX-UHFFFAOYSA-N	403.402	-0.319	30	20	HBED	
N#Cc1c(F)cccc1-n1ccc(NC(=O)C(=O)N[C@@H]2CCCN(CCO)C2=O)n1	442302223	ZWYJARNBCKYVJL-CQSZACIVSA-N	414.397	-0.079	30	20	HBED	
N#CCCN(CCN1CCOCC1)C(=O)C(=O)Nc1cccnc1N1CCOCC1	446530287	HDCQMWVKASNEIQ-UHFFFAOYSA-N	416.482	-0.069	30	20	HBED	
N#Cc1cccc(-n2ccc(C(=O)N3CCN(C(=O)C(=O)N4CCOCC4)CC3)n2)c1	466986534	DGSRWMNQYXYVKE-UHFFFAOYSA-N	422.445	-0.113	30	20	HBED	
COC(=O)CC[C@H](NC(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1)C(=O)OC	470663886	RWVZTUNZEWLOLN-FZMZJTMJSA-N	411.436	-0.164	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCN1CCS(=O)(=O)CC1	481112829	AXRUDUKGAPYSSX-ZDUSSCGKSA-N	414.509	-0.928	30	20	HBED	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN(CCO)CC(F)F)CC1	482887080	PANJITRQTZNCHT-UHFFFAOYSA-N	416.450	-0.049	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H]2CN(Cc3ccccc3)CC[C@@H]2CO)C1=O	534918766	KQXHYPZOOFWNCJ-IAGOWNOFSA-N	414.462	-0.038	30	20	HBED	
COCCO[C@H]1C[C@H](CO)CN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1	564531129	LTAGVYZPOXHTAL-HOTGVXAUSA-N	411.480	-0.291	30	20	HBED	
Cc1ccc(C#N)cc1S(=O)(=O)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1	609632414	TZTWDPMKODIRGX-UHFFFAOYSA-N	404.448	-0.151	30	20	HBED	
N#Cc1cc(C(=O)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)ccc1F	791331311	UMEFDIWHQDMXTN-AWEZNQCLSA-N	415.468	-0.028	30	20	HBED	
C#CCC[C@@H](O)CNC(=O)C(=O)Nc1ccc(N2CCN(CC(=O)OC)CC2)cc1	799284524	IEBDNCWRIHAXQJ-GOSISDBHSA-N	416.478	-0.189	30	20	HBED	
O=C(COC(=O)C/N=C1/NS(=O)(=O)c2ccccc21)NCCCN1CCCC1=O	821701737	CWJZCMUYCVNJAU-UHFFFAOYSA-N	422.463	-0.603	30	20	HBED	
CC(=O)NCC(=O)NCC(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1	921165108	LCDYAFAXVHQLOV-QNGOZBTKSA-N	409.468	-0.310	30	20	HBED	
O=C1NC[C@@H](C(=O)N2CCO[C@]3(CCN(C(=O)/C=N/O[C@H]4CCCCO4)C3)C2)O1	1779100361	VHNMHQJXZLFFNG-BPVZWVHISA-N	410.427	-0.546	30	20	HBED	
C[C@@H](C(=O)N1CC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)N1CSCSC1	1779148467	HPZHUOIMRHUFTA-GUYCJALGSA-N	413.521	-0.053	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@@]2(CN(C(=O)CCN3C(=O)C=CC3=O)CCO2)C1	1781392660	DEEDFSINUZJXPU-MGPUTAFESA-N	420.466	-0.068	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CNC(=O)N(C)C)[C@H]2C1	1783672679	LBUUUWKTEJSUNF-FCLICNRPSA-N	421.498	-0.904	30	20	HBED	
N#Cc1ccc(CCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)CN2CCNC2=N)C3)cc1	1792423274	BZBCAZAOPMJKQX-RMFSNUHRSA-N	424.505	-0.080	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](O)c1ccco1)C2	1792485823	HOIUJLRQNYHHOX-HKLZTDQVSA-N	403.435	-0.239	30	20	HBED	
CN(C)C(=O)NCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)Cc1ccc(C#N)cc1	1792556626	OOOVRQHUYKJWAB-XEMDLRDOSA-N	413.478	-0.038	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C(F)(F)C(F)(F)C(=O)O	1793728496	UARMJGAVVGKRBQ-YFKTTZPYSA-N	424.347	-0.031	30	20	HBED	
Cc1cc(O)c([N+](=O)[O-])cc1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1799830339	SXFOTXOENDHITO-KSPBDQMDSA-N	417.374	-0.100	30	20	HBED	
CN(C)C(=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COc1ccccc1C#N	1801991501	ZOTWCNLTBFNEJY-JLVBRIDZSA-N	400.435	-0.385	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC2(CCCN(C(=O)C[C@H]3NC(=O)NC3=O)C2)CC1	1806840682	GACDMVAOZSRRCP-HUUCEWRRSA-N	404.467	-0.146	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3ccn(C)n3)C2)C1	1831393747	OTZYTCUKGLHBIF-JXFKEZNVSA-N	404.467	-0.543	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)n3cnnn3)C2)C1	1831438640	UQGOVXDVNACCTN-RKVPGOIHSA-N	408.459	-0.718	30	20	HBED	
COc1ncc(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)cc1F	1833487078	APTZWTPOSOQUDI-IBGZPJMESA-N	421.381	-0.613	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCC(N2CCC(NC(=O)C3(C#N)CC3)CC2)CC1	1834601152	UIAYNZQMWQEXSH-MRXNPFEDSA-N	421.498	-0.074	30	20	HBED	
N#CCCC(=O)NC1CCN(C2CCN(C(=O)CN3C(=O)CNC3=O)CC2)CC1	1834602639	HKJCQOHRSFQOFF-UHFFFAOYSA-N	404.471	-0.586	30	20	HBED	
C[C@H](CN)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3(O)CCCCC3)C2)C1	1835527903	PZMDIPUKHFRAPG-UTKZUKDTSA-N	407.511	-0.264	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](CC)NC)C2)C1	1839174528	HTSBSLLKCUXCMD-JXFKEZNVSA-N	411.499	-0.050	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cn1ccncc1=O)CCO2	1839662441	OSUISYZYYRHGCV-IBGZPJMESA-N	422.507	-0.381	30	20	HBED	
C[C@@H](Cn1cccn1)C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840040917	FLALBFPRTXTYCA-HNAYVOBHSA-N	404.423	-0.936	30	20	HBED	
Cc1nccn1CCCC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840388565	AHQZWKSYYSQNFT-FQEVSTJZSA-N	418.450	-0.484	30	20	HBED	
CCS(=O)(=O)N1CC(CNC(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)C1	439956320	HOTGJYCVLLJSKI-GFCCVEGCSA-N	414.509	-0.377	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CCC[C@H](S(C)(=O)=O)C1	461775427	JFLYGGRGCIJAFJ-AWEZNQCLSA-N	416.463	0.422	30	20	HBED	
CC(C)OCCS(=O)(=O)NCC(=O)N1CCN(c2nccnc2C#N)C[C@H]1C	465132332	ROEBNXWDBOJCNB-CQSZACIVSA-N	410.500	-0.270	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2cc(F)cc(F)c2)c(=O)n1CC(N)=O	535137945	NDRCUEXWZLWFGV-UHFFFAOYSA-N	404.398	-0.545	30	20	HBED	
C=CC[C@H](CO)CNC(=O)C(=O)Nc1cnn(CC(=O)N2C[C@H](C)O[C@@H](C)C2)c1	537068105	QTXACXBJUQRELX-KKUMJFAQSA-N	407.471	-0.242	30	20	HBED	
C=CCNC(=O)CNC(=O)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1C	539687842	FVFHFKMQXDTVDZ-UHFFFAOYSA-N	424.479	-0.627	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)NCCS(=O)(=O)NCC2CCC2)c1	564449758	KJMSSCKTTWHXOM-UHFFFAOYSA-N	414.509	-0.328	30	20	HBED	
CN(Cc1cccc(C#N)c1)C(=O)C(=O)NCCNS(=O)(=O)Cc1ccon1	575159819	JXHQUEZCGDAQRS-UHFFFAOYSA-N	405.436	-0.260	30	20	HBED	
CN1CCN(C)[C@@H](CNC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1	609550802	ZKRCTDHEPBKMMA-KRWDZBQOSA-N	420.539	-0.180	30	20	HBED	
Cc1cc(C=c2sc(=C(C#N)C#N)n(CCNS(C)(=O)=O)c2=O)ccc1F	729672735	FJMIYALUFKIDLG-UHFFFAOYSA-N	406.464	-0.067	30	20	HBED	
CN1C(=O)c2ccc(S(=O)(=O)NCCN/C(O)=C3\N=CC=CC3=O)cc2C1=O	731851278	OZUNOQAGEKFGBS-CCEZHUSRSA-N	404.404	-0.283	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)NCCNc1ccc(C#N)cn1	763025893	UTRUEHRZMTUGIW-GFCCVEGCSA-N	416.463	-0.053	30	20	HBED	
COCCN(CCC#N)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@]1(O)CCOC1	1301810611	YPUPRUPIAYEMSC-WMLDXEAASA-N	413.500	-0.302	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1CCNC(=O)C1CC1	1741925731	KAGMAAAVHQRRER-ZBEGNZNMSA-N	413.479	-0.144	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1CC(C)(C)O	1741940584	LPLOCKJIYAVLQC-JSGCOSHPSA-N	411.532	-0.164	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)c2ccc3ncnn3c2)C1	1779171785	OEMHCTXCAGRDGI-FOIQADDNSA-N	411.418	-0.055	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cn3cccn3)C[C@@H]21	1783531321	QIGXSIGQEWOKJM-YPHDOGSUSA-N	401.467	-0.279	30	20	HBED	
COC(=O)[C@@H]1CC=CC[C@H]1C(=O)N1CC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1783856027	AKEQOMPVYDXSHM-SXGZJXTBSA-N	404.419	-0.340	30	20	HBED	
CC(C)[C@H](S)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CN(CCO)CCO)C[C@@H]21	1784539440	QWDWVIUNMUPNNY-OVWQWFNUSA-N	417.572	-0.793	30	20	HBED	
CN(CC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(C#N)c[nH]3)C[C@@H]21)C(=O)C(=O)O	1790635515	RNMONWCCXXTNBR-YDHLFZDLSA-N	417.422	-0.977	30	20	HBED	
Cn1ncnc1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@H]1CCCCO1	1797811735	SJTZYZZAAGXGQR-KOHDCPCVSA-N	406.443	-0.453	30	20	HBED	
C[C@H](NNc1ccccc1)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C#CC(=O)O	1800774969	UGTMKXFUWDVCPM-ZTENYAIWSA-N	400.435	-0.331	30	20	HBED	
C#CCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCc3nc(O)nc(O)c3C1)C2	1802019550	IHUJNGYNUCCCCO-FLTUCWPJSA-N	414.462	-0.004	30	20	HBED	
N#CC1(C(=O)Nc2nc3c(s2)C[C@H](NC(=O)CN(CCO)CCO)CC3)CC1	1814479462	QZUQYSGDDUWNOM-GFCCVEGCSA-N	407.496	-0.355	30	20	HBED	
CC(C)(C)OC(=O)CC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1831994957	QMOYCYMJZHENHK-IBGZPJMESA-N	410.423	-0.737	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)CCN(C)C(C)=O)CCO2)C1	1832286169	RGRXSJRLKOCXMB-UZLBHIALSA-N	411.499	-0.098	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)c2cc(O)n[nH]2)CCO3)c1	1835856241	NRAUJGWSLVDNIG-GOSISDBHSA-N	400.395	-0.301	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC3CC3)C2)C1	1837728092	SJFXBBOLOMADAT-PXNSSMCTSA-N	407.467	-0.993	30	20	HBED	
N#Cc1cccc(C(=O)N2CCOC[C@@]3(C2)CN(C(=O)[C@H]2CNC(=O)C2)CCO3)c1	1839872144	IMSQDWCJVGFNPA-DYESRHJHSA-N	412.446	-0.236	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840043498	BRUUFTADBNSCLO-IBGZPJMESA-N	408.407	-0.960	30	20	HBED	
C[C@H](Cn1ccnc1)C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1840434398	ZABJPWIDFJAHCZ-BEFAXECRSA-N	404.423	-0.936	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NC[C@@]2(N3CCOCC3)CCSC2)C1=O	480003336	WNSPRXWKEIXLLU-KXBFYZLASA-N	410.540	-0.444	30	20	HBED	
CNS(=O)(=O)c1cccc(NC(=O)[C@@H](C)NS(=O)(=O)N(C)[C@@H](C)CC#N)c1	509361577	PDIHPQBKGXQORA-NWDGAFQWSA-N	417.513	-0.010	30	20	HBED	
C=CCNc1nnc(S(=O)(=O)[C@@H](C)C(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)s1	563495228	CIHTUDUVMMUNHA-WDEREUQCSA-N	422.554	0.334	30	20	HBED	
N#Cc1ccc(-n2ccc(NC(=O)C(=O)NCCCN3C(=O)CCC3=O)n2)c(F)c1	584489994	ASGNDEZKJDXJTL-UHFFFAOYSA-N	412.381	0.477	30	20	HBED	
C[C@@H](OC(=O)CNC(=O)c1ccc(C#N)cc1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1	727013171	QDMDDFOXEKVPTJ-DOMZBBRYSA-N	407.448	-0.135	30	20	HBED	
C#CCNC(=O)c1ccc(N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)nc1	732911923	IUSAZISQOMXGNH-UHFFFAOYSA-N	406.512	-0.941	30	20	HBED	
Cn1cnc(S(=O)(=O)NCC(=O)O[C@H]2CCN(c3ccc(C#N)cc3)C2=O)c1	756452457	QDSXXWBOOBEMRN-AWEZNQCLSA-N	403.420	-0.081	30	20	HBED	
O=C1Nc2cc(N3CCOCC3)ccc2C1=NNC(=S)NCCN1CCOCC1	915941420	VKEBDNYQWJLHET-UHFFFAOYSA-N	418.523	-0.024	30	20	HBED	
Cc1nn(CCN(C)C)c(C)c1S(=O)(=O)NCCN/C(O)=C1/N=CC=CC1=O	1116660678	YDLNAWWPIDTIJI-ICFOKQHNSA-N	410.500	-0.134	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](O)NC(=O)OCC)C2)C1	1778785856	SENGKXMJUGBEAK-KSMMKXTCSA-N	413.471	-0.546	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1ccc3nncn3c1)C2	1782010400	LVBFMGYNBITCBQ-FOIQADDNSA-N	411.418	-0.055	30	20	HBED	
C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)c1cc(C)nn1-c1cccc(=O)n1C)CCO2	1783048832	KZYNAVPYDGYNGH-OAQYLSRUSA-N	409.446	-0.044	30	20	HBED	
CC(C)[C@@H](S)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CC[C@H](N)C(N)=O)[C@H]2C1	1786885526	YSQJPNOUOSYGRX-SMSYFYOWSA-N	400.545	-0.487	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1nccnc1OC	1794370311	JSHOLQAPWXJLOE-ZXVJPIRHSA-N	415.450	-0.453	30	20	HBED	
C#CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@]1(NC(=O)OC(C)(C)C)CCOC1)C2	1800453389	GXNNSFYETGRGRB-FKEXNYPISA-N	407.467	-0.107	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)c3nc[nH]n3)C2)C1	1839174456	DDLSTHONVUYICC-GOSISDBHSA-N	407.427	-0.616	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccnn3)C2)C1	1839225079	XFQCVJBZYKHBCY-YJBOKZPZSA-N	408.459	-0.465	30	20	HBED	
COc1ccc(CC(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1	1840041415	LPOVATDDAXPATO-NRFANRHFSA-N	416.430	-0.218	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](N)Cc3cccnc3)C2)C1	1840160757	RCFNNMDTHCHQBG-URLQWDBASA-N	408.524	-0.274	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCCC12CN(C(=O)[C@@H](Cc1cnc[nH]1)NC(C)=O)C2	1841602842	YQSYEDFPSCWIMV-RHSMWYFYSA-N	401.467	-0.301	30	20	HBED	
C[C@H](C#N)CN(C)S(=O)(=O)N1CCN(c2ccc(S(N)(=O)=O)cc2)CC1	409599592	SKXVCQLRXGMVDP-CYBMUJFWSA-N	401.514	-0.208	30	20	HBED	
COc1cc(OC)cc(N2CC[C@@H](NS(=O)(=O)N3CCO[C@H](C#N)C3)C2=O)c1	410150068	KZZPWVWOZMUPDO-HZPDHXFCSA-N	410.452	-0.132	30	20	HBED	
Cc1cccc(NC(=O)C(=O)N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)c1C#N	467137708	SOBSHXDJDYHPKK-UHFFFAOYSA-N	411.422	-0.706	30	20	HBED	
C=CCOc1cccnc1C(=O)N1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	538253819	GFMUUOFLXGZILH-OAHLLOKOSA-N	422.507	-0.293	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)N[C@@H]1CCCN(c2ncccn2)C1	556360519	PLMYEPVOROZQOP-CYBMUJFWSA-N	411.470	-0.170	30	20	HBED	
N#Cc1cnn(-c2ccc(C(=O)N3CCN(C(=O)CN4CCOCC4)CC3)cc2)c1N	608924588	UTSFXGVXRAMDRZ-UHFFFAOYSA-N	423.477	-0.057	30	20	HBED	
CN1CC[C@H](NC(=O)C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)C1=O	739127806	SMTLDSXWQDOXCH-OOJJEUIESA-N	421.479	-0.215	30	20	HBED	
C[C@@H](CC(=O)NS(=O)(=O)N1CCCC1)/N=C1/NS(=O)(=O)c2ccccc21	744059253	UZRQLXZVKLXTGH-NSHDSACASA-N	400.482	-0.040	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCN(Cc2cnn(C)c2)CC1)c1cc[nH]n1	772229296	FFUUUKRBKMWOOG-UHFFFAOYSA-N	403.443	-0.229	30	20	HBED	
C#C[C@@H](NC(=O)C(=O)Nc1ncn(CC(=O)N2CCCCCC2)n1)[C@H]1CCCO1	773798196	OVJAKDIYGUTJMC-HUUCEWRRSA-N	402.455	-0.084	30	20	HBED	
C#CCNC(=O)CN1CCN(S(=O)(=O)[C@@H]2CCCN(C(=O)C3CCCC3)C2)CC1	781529004	QBHIXHAHYOZFMP-GOSISDBHSA-N	424.567	-0.136	30	20	HBED	
Cn1c(=O)c2cc(C(=O)N3CCN(c4ccc(C#N)nc4)CC3)n(C)c2n(C)c1=O	801287599	ACFAXSOEFZHSIX-UHFFFAOYSA-N	407.434	-0.195	30	20	HBED	
CS(=O)(=O)c1nnc(COC(=O)CNS(=O)(=O)c2ccccc2C#N)s1	803267578	LCBZPGWWWDKVOT-UHFFFAOYSA-N	416.462	-0.165	30	20	HBED	
C#CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)N2CCN(C(C)=O)CC2)c1	857836157	MDNTYNYMKKDGIE-CQSZACIVSA-N	421.475	-0.166	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@]2(O)CCSC2)CCO1	1770748477	OWAVAPYQCMWTGF-XJKCOSOUSA-N	413.525	-0.223	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N1CC[C@@]2(C1)CN(C(=O)C(C)(C)NCCC#N)CCO2	1779318194	QSAHJMCPYYAASK-OXQOHEQNSA-N	423.514	-0.751	30	20	HBED	
C[C@@H](Cn1cncn1)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC(=O)O)C2	1779502216	JZHFUDYGCYIWTQ-QMTMVMCOSA-N	403.439	-0.484	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccn(CC)n1	1794876107	GJTYFRIGKGTJDX-XOGJXXCJSA-N	401.467	-0.035	30	20	HBED	
O=C(N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C#CC1(O)CCCCC1)[C@H](O)N1CCOCC1	1798466075	SKMKYAVWEXCDBH-NYUBLWNDSA-N	419.522	-0.026	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CC[C@H](CNC(=O)CC[C@H](N)C(N)=O)[C@H]1c1cccnc1	1807190179	JGPJUBUMDBZENV-VYCZESIESA-N	415.494	-0.282	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)CNC(C)=O)C2)C1	1831388398	RZTIYMZRIASYQM-IERDGZPVSA-N	423.510	-0.357	30	20	HBED	
N#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc4n(n3)CCNC4=O)C2)C1	1835354474	XXQQZYYJRCVQFY-LJQANCHMSA-N	416.438	-1.000	30	20	HBED	
CNC(=S)NCCC(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1835743557	OZQKUKIIKLZXER-UHFFFAOYSA-N	423.539	-0.870	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(COCCN(C(=O)C3CC(O)C3)C2)C1	1837440721	VRAZPFTYCFSDDA-LNDRZNFFSA-N	408.499	-0.315	30	20	HBED	
C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cc(S(C)(=O)=O)ccc1F)CCO2	1839477023	RTZLQBLNWMEWJQ-IBGZPJMESA-N	424.450	-0.068	30	20	HBED	
C=CC[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CC(=O)NC3=O)C2)C1	1839838997	USVBGXAMXATOHL-AUUYWEPGSA-N	408.455	-0.793	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3onc4ccccc34)C2)C1	1840044647	PLPQHNJRHYYVNU-HXUWFJFHSA-N	413.386	-0.014	30	20	HBED	
C=CCNC(=O)c1cccc(S(=O)(=O)N2CCN(S(=O)(=O)N(C)C)CC2)c1	55236212	DDGQVMZJTYTFOA-UHFFFAOYSA-N	416.525	-0.285	30	20	HBED	
CS(=O)(=O)N(c1ccc(OCC/N=C(/N)N2CCOCC2)cc1)S(C)(=O)=O	305767777	JAQCNDTVFNXANF-UHFFFAOYSA-N	420.513	-0.562	30	20	HBED	
COC(=O)CN(CC#N)C(=O)CNS(=O)(=O)c1ccc(CNC(C)=O)s1	469329526	ZMZIYECFMNBPJJ-UHFFFAOYSA-N	402.454	-0.812	30	20	HBED	
CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(=O)N1CCO[C@H](C#N)C1	519290084	MQDKXSWLCIUCKO-GFCCVEGCSA-N	409.468	-0.308	30	20	HBED	
CN1CCN(C(=O)CCNC(=O)C(=O)N2CCC(C#N)(c3ccccn3)CC2)CC1	556095171	GIFOSBJEURENCR-UHFFFAOYSA-N	412.494	-0.254	30	20	HBED	
C=CC[C@H](CO)CNC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	557474170	IFJRRVDMDMDFJN-AWEZNQCLSA-N	411.480	-0.053	30	20	HBED	
COC(=O)c1cn(CCNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)nn1	585751043	TZIBPTRSKYKMMC-UHFFFAOYSA-N	406.424	-0.313	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)Nc2cccc(C(=O)N(C)C)c2)C1=O	726043900	VMCISMHMHYXYMT-UHFFFAOYSA-N	416.390	-0.153	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)c2ccc(F)c(S(=O)(=O)NC3CC3)c2)CC1	728530522	IYZBJLQDQXOIDR-UHFFFAOYSA-N	422.482	-0.226	30	20	HBED	
C#CCNC(=O)CN1CCCN(S(=O)(=O)N2CCC[C@@H](C(=O)OCC)C2)CC1	747276362	AEABAIMWAZZCNI-MRXNPFEDSA-N	414.528	-0.737	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2cnn(CC(=O)NC3CCCC3)c2)CC1	772453142	MNEVTWVJXJNCLY-UHFFFAOYSA-N	414.510	-0.161	30	20	HBED	
CNC(=O)C[C@H]1SC(=Nc2ccc(OC)nc2)N(CCN2CCNC(=O)C2)C1=O	781104005	IOEPHNQFKXBUOJ-CYBMUJFWSA-N	420.495	-0.410	30	20	HBED	
CCOC(=O)CON=C(C(=O)N[C@H]1CCC[C@@H]1CNS(C)(=O)=O)c1cc[nH]n1	800665703	MEMKYMVIJROKHL-NEPJUHHUSA-N	415.472	-0.472	30	20	HBED	
Cc1cc(N2CC[C@@H](NC(=O)C(=O)NCCNc3ccc(C#N)cn3)C2=O)n(C)n1	807768837	PMLOBRATOZDINX-CQSZACIVSA-N	410.438	-0.555	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@]2(CN(C(=O)CN3C(=O)C=CC3=O)CCO2)C1	1781400686	UHJIZEOQFJSFEP-LIRRHRJNSA-N	406.439	-0.458	30	20	HBED	
N#CC1(C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)[C@@H](N)CCC(N)=O)C3)CCC1	1783124813	OTRPNVLFJYCUBM-BXTJHSDWSA-N	405.499	-0.213	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H](C)Cn1cccn1)C2	1792484329	LWKDEGZKSYPIOH-GATAPVRGSA-N	415.494	-0.033	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CCCN(C)C1)C2	1792489683	HPVWQZLDQCQWJC-VFLPZUTDSA-N	404.511	-0.224	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN1C(=O)C=CC1=O)C2	1797706491	BGPRCTUJTXWYSF-YGTYGHESSA-N	419.478	-0.536	30	20	HBED	
CC[C@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/N1CCCCC1	1797739868	KMHDXPGLKBXXBJ-FTERWCRSSA-N	407.515	-0.038	30	20	HBED	
Cn1ncc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)c1C(F)(F)F	1800773660	QLHVDOICOBAEMP-WDAIWFPHSA-N	414.340	-0.270	30	20	HBED	
N#CC1(C(=O)Nc2nc3c(s2)C[C@@H](NC(=O)CN(CCO)CCO)CC3)CC1	1814479463	QZUQYSGDDUWNOM-LBPRGKRZSA-N	407.496	-0.355	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CCCCN3C)C2)C1	1831387240	FSDVVFZKUSTDNE-LQWHRVPQSA-N	407.511	-0.035	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H]3CNC(=O)C3)C2)C1	1831412988	LBMDLYRAAGLQCC-JXFKEZNVSA-N	409.483	-0.438	30	20	HBED	
C=CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CN3CCN(C)CC3)C2)C1	1831427996	WWCJZWLOCLXKTD-RXVVDRJESA-N	424.542	-0.719	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)[C@H]3CCC(=O)N3)CC2)CC1	1833464683	MXMUFIHTWGAREO-MAUKXSAKSA-N	404.511	-0.125	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)c4ccc(O)nn4)CCO3)C2)CCC1	1833837644	HYCJUEFTNXIZBZ-IBGZPJMESA-N	401.423	-0.054	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3ccc(O)cn3)CCO2)C1	1834583265	IDGQLCCYYMACLK-FOIQADDNSA-N	403.435	-0.105	30	20	HBED	
Cc1ccccc1OCC(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1	1835154935	DLCGLJIXKBZAMO-NRFANRHFSA-N	416.430	-0.082	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@]2(CN(C(=O)CS(C)(=O)=O)CCO2)C1	1835258056	HUHCOMOMGHNEDP-HNNXBMFYSA-N	410.439	-0.301	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@]3(CN(C(=O)CN4CCOCC4)CCO3)C2)c1	1835396558	WXMZIRSGZKZBLE-FQEVSTJZSA-N	417.466	-0.711	30	20	HBED	
C[C@@H](NC=O)C(=O)N1CCOC[C@]2(CN(C(=O)c3cccc(C#N)c3)CCO2)C1	1838907569	ABMONBPTSITJEC-FOIQADDNSA-N	400.435	-0.237	30	20	HBED	
N#C[C@H]1CN(S(=O)(=O)N2CCC[C@H](c3n[nH]cc3CN3CCOCC3)C2)CCO1	410411730	TUYBKVSFNUNXFZ-RDJZCZTQSA-N	424.527	-0.110	30	20	HBED	
N#Cc1cc(F)ccc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	444038952	QYHFWPLEOKZHOZ-KGLIPLIRSA-N	403.457	-0.527	30	20	HBED	
C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(S(=O)(=O)NC)cc1	515723863	IPBOJWCRFIDJRD-LBPRGKRZSA-N	408.523	-0.042	30	20	HBED	
Cc1cc(N2CC[C@@H](NC(=O)CNS(=O)(=O)c3cccc(C#N)c3)C2=O)n(C)n1	519573793	RXGBETXHALYWHC-OAHLLOKOSA-N	416.463	-0.200	30	20	HBED	
CCS(=O)(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	533208364	ZTMCZPUVMBADHA-UHFFFAOYSA-N	400.482	-0.670	30	20	HBED	
C[C@H](CNC(=O)C(=O)N[C@H]1CCCN(c2ccc(C#N)cc2)C1=O)S(C)(=O)=O	566991875	KRNQFZTXDGECMV-DOMZBBRYSA-N	406.464	-0.281	30	20	HBED	
N#CCN1CCN(C(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	611644667	RRWYXHZXPWNTQW-ZFWWWQNUSA-N	423.451	-0.614	30	20	HBED	
COC(=O)Cn1cc(CCOC(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)nn1	772682132	OTHYZBDLEAVBIA-GFCCVEGCSA-N	421.435	-0.225	30	20	HBED	
C#C[C@H](NC(=O)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1)[C@@H]1CCCO1	773549140	PWUAEBOSMPVEKA-QAETUUGQSA-N	414.528	-0.152	30	20	HBED	
CC(C)(C)OC(=O)NCC(=O)N1CCC[C@@H](C=NNC(=S)NCC(N)=O)C1	794510310	MXNMDDIEUUYKQK-NSHDSACASA-N	400.505	-0.315	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CNS(=O)(=O)c2ccc(C)c(C)c2)CC1	810352009	DOOJBVJEPZIHEB-UHFFFAOYSA-N	420.535	-0.135	30	20	HBED	
Cc1nsc(N2CCN(S(=O)(=O)CCS(=O)(=O)N(C)C)CC2)c1C#N	1463809625	NOSGNCDABMQAFK-UHFFFAOYSA-N	407.543	-0.334	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(=O)NCC2CC2)CCO1	1698494202	STURONXGBOEYLJ-ZIAGYGMSSA-N	408.484	-0.565	30	20	HBED	
CCOC(=O)N[C@@H](O)C(=O)N1CC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1778787000	WDBTUWKOTXAOLZ-KSSFIOAISA-N	405.411	-0.606	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)CCc3nc(N)n[nH]3)CCO2)C1	1778974418	YXQTZESMOZOVGO-ORAYPTAESA-N	406.487	-0.278	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@@]2(CCN(C(=O)Cn3ccncc3=O)C2)C1	1782661917	GERLVEKWKPIFHP-CCULFSDZSA-N	416.482	-0.455	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)n3cnnn3)C[C@@H]21	1783533079	OCNSEGZNDDJUTL-UMTODZBQSA-N	417.470	-0.928	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CS(=O)(=O)CC)[C@H]2C1	1784446274	RDQKJINCGSSSCB-UGUYLWEFSA-N	402.513	-0.008	30	20	HBED	
C=CCSCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](O)N3CCOCC3)C[C@@H]21	1785016059	HWGVXWHOWSLWSO-NBOOPKSLSA-N	413.540	-0.464	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](S)C(C)C	1793384438	ZTUMBDDRKZGQBZ-XFIYOXNOSA-N	401.529	-0.319	30	20	HBED	
CS(=O)(=O)CC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)COc1ccccc1C#N)C2	1795362554	GSQGJLNXAYZMPO-CCWDJLKJSA-N	421.475	-0.429	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCCC1=O	1795446999	UZTAKOOJRCOFRD-XTLOUAGDSA-N	404.467	-0.943	30	20	HBED	
O=C(Cn1ccnn1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/O[C@H]1CCCCO1)C2	1795891537	WNTOGLGIEMSMEH-SCNUHAGKSA-N	406.443	-0.603	30	20	HBED	
C=CCSCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1CCN(C(C)=O)CC1	1797303295	YTQVUWHTHBCATK-XEMDLRDOSA-N	424.567	-0.341	30	20	HBED	
O=C(O)C#CC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=C1\C(=O)Nc2ccccc21	1797660290	DBQSQKCRMONYGV-QUISUQBBSA-N	409.398	-0.300	30	20	HBED	
COC[C@@H](NC(C)=O)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc(C#N)c[nH]1)C2	1797969941	XKHSPPCCCRWPKW-YALNPMBYSA-N	403.439	-0.759	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1CCN(C(=O)C2=NNC(=O)C2)[C@@H]1c1cccnc1	1802483425	RFGMZBGMUCOUOT-PGHKVSDBSA-N	424.461	-0.178	30	20	HBED	
O=C(O)C#CC(=O)NC[C@@H]1CCN(C(=O)c2cccc(=O)n2O)[C@@H]1c1cccnc1	1812873616	CTWUBIGPDKTNSY-IFXJQAMLSA-N	410.386	-0.112	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CC[C@H](CNC(=O)C#CC(=O)O)[C@H]1c1cccnc1	1812880660	LAZYETWTCVZANM-KBRIMQKVSA-N	418.406	-0.760	30	20	HBED	
C[C@H](S)C(=O)NC[C@H]1CCN(C(=O)CN2CC(=O)NC2=O)[C@H]1c1cccnc1	1813036125	QDHPIBXAYXXTIO-GHJWDPDVSA-N	405.480	-0.043	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)Nc1cc([C@H]2CCCCN2C(=O)CNC(N)=O)[nH]n1	1814440386	SIJAYJLPPJDUIA-FMFIFOJESA-N	403.443	-0.072	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cn3ccncc3=O)C2)C1	1831434037	POKGAUHMQJLCQF-UZLBHIALSA-N	420.466	-0.709	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCO[C@]2(COCCN(C(=O)CS(C)(=O)=O)C2)C1	1831485885	NQQUVFFZYPPUQH-HOCLYGCPSA-N	408.542	-0.558	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@]2(C1)CN(C(=O)CCC(C)=O)CCO2	1834863276	WQMLBCGFSIKFNL-BPJPHKDRSA-N	407.467	-0.330	30	20	HBED	
C=CCC(CC=C)C(=O)N1CCOC[C@]2(CN(C(=O)Cn3cnnn3)CCO2)C1	1836141910	HSCMAWDEGJRGRT-IBGZPJMESA-N	404.471	-0.102	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCC(N2CCC(NC(=O)Cn3nccn3)CC2)CC1	1836422113	XBFSFFHNRFMBBP-INIZCTEOSA-N	402.499	-0.112	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3C[C@H](O)CN3)CCO2)C1	1839078479	UWJACZGEDHYHFI-RYLXDESZSA-N	407.511	-0.066	30	20	HBED	
C=CCn1c(C)nnc1S(=O)(=O)CCCn1c(=O)c2c(ncn2C)n(C)c1=O	438738272	IQODGMVMGJOAJX-UHFFFAOYSA-N	407.456	-0.616	30	20	HBED	
COC(=O)[C@@H]1[C@H](O)CCCN1C(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2F)n1	445198893	QBPVXFXLNJGQBQ-ZBFHGGJFSA-N	415.381	0.346	30	20	HBED	
Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3ccccc3C#N)CC2)n(C)c1=O	505715222	WBTMUDLTMMGOJB-UHFFFAOYSA-N	407.434	-0.346	30	20	HBED	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC(N(C)S(C)(=O)=O)CC3)CC2)o1	532654541	XJUYBLUSMOXMEH-UHFFFAOYSA-N	424.527	-0.141	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CCC[C@@H](C(=O)N(C)C)C2)CC1	554133894	JCHRVYLEYOPIDC-CVEARBPZSA-N	407.515	-0.804	30	20	HBED	
N#Cc1ncn(CCNC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCO3)n1	577372092	MJPQPGLHCHUGCA-UHFFFAOYSA-N	420.451	-0.204	30	20	HBED	
CN(CC(=O)N1CCO[C@H](Cn2cncn2)C1)S(=O)(=O)c1ccc(C#N)cc1	609806252	CBEZYPZCICOQBU-HNNXBMFYSA-N	404.452	-0.302	30	20	HBED	
C=CCNC(=O)NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1	734041129	UOYSXGJWCAOPRR-NSHDSACASA-N	424.435	-0.758	30	20	HBED	
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCS(=O)(=O)[C@H]3CCCC[C@@H]32)c1=O	754008011	DKXJZODXJKNCAH-GJZGRUSLSA-N	410.496	-0.457	30	20	HBED	
CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(-n2cncn2)cc1	771899045	XGHGFEZDAUUSLP-UHFFFAOYSA-N	403.424	-0.633	30	20	HBED	
Cn1c(=O)c2cc(C(=O)NS(=O)(=O)c3cccc(F)c3C#N)n(C)c2n(C)c1=O	789481270	FNAODQWAWHHHJL-UHFFFAOYSA-N	419.394	-0.295	30	20	HBED	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)N2CC(CC(N)=O)C2)cc1	797380883	OZLCREUIVQKRNH-PGMHBOJBSA-N	421.479	-0.228	30	20	HBED	
CN(C)c1c(C=NNc2ccc(S(=O)(=O)N(C)C)cc2)c(=O)n(C)c(=O)n1C	812228986	PJVOUMZBCSZNJY-UHFFFAOYSA-N	408.484	-0.154	30	20	HBED	
C[C@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@H](C(N)=O)C1	913242343	CMRSDDPTHFVMKW-JSGCOSHPSA-N	422.463	-0.508	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)NCC(=O)N2CCCC2)c1	913300930	ZJHCHJXJHDAELY-UHFFFAOYSA-N	408.436	-0.882	30	20	HBED	
N#Cc1cccc(S(=O)(=O)NCC(=O)N2CC(CNC(=O)C(F)(F)F)C2)c1	1641814689	LTQWYKYGTFGDOT-UHFFFAOYSA-N	404.370	-0.027	30	20	HBED	
N#Cc1ccc(Br)cc1S(=O)(=O)N1CCN(CC(N)=O)C(=O)C1	1664373017	WUZPOUFFIMKWDD-UHFFFAOYSA-N	401.242	-0.361	30	20	HBED	
Cn1cc(-c2nnc(N3CCO[C@H](C#N)C3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)cn1	1696854583	OXYJXZCULZSJNV-UKRRQHHQSA-N	420.499	-0.311	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(CCN(C(=O)[C@@H](O)NC(=O)OCC)C2)C1	1778781841	UFFWSMSREKJGNQ-RHSMWYFYSA-N	401.485	-0.200	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@@]2(CCN(C(=O)[C@H](O)N3CCOCC3)C2)C1	1779095499	HCPWWVHDPWBVDE-WMLDXEAASA-N	403.426	-0.322	30	20	HBED	
COC(=O)[C@@H]1CCC[C@H](C(=O)N2CCO[C@@]3(CCN(C(=O)C#CC(=O)O)C3)C2)C1	1783567554	RZXWEHIUJGSDTR-BXTJHSDWSA-N	406.435	-0.116	30	20	HBED	
NC(=O)NCC(=O)N1CC[C@@]2(CN(C(=O)/C=C/C(=O)c3cccs3)CCO2)C1	1785626451	AJCGSNABQSAQBB-WHLIDYPQSA-N	406.464	-0.015	30	20	HBED	
O=C1CC[C@@H](C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)C#CC4(O)CCCCC4)C[C@@H]32)N1	1786572926	PGICAACXUXGNJN-XSLAGTTESA-N	417.506	-0.057	30	20	HBED	
C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3nc4c(=O)[nH]c5ccccc5n4n3)[C@H]2C1	1788080926	MGOUSHVZCJTIHT-XEZPLFJOSA-N	420.429	-0.203	30	20	HBED	
C=CCSCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)[C@@H](O)NC(=O)OCC)[C@H]2C1	1788469907	LRVGKPIRLBQKOI-AYMQEEERSA-N	415.512	-0.050	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)Cn1cc(C)c(O)nc1=O)C2	1793570576	NFQUYYIFMPYLIV-JONQDZQNSA-N	402.451	-0.066	30	20	HBED	
CC(C)(NCCC#N)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCS(C)(=O)=O)C2	1795602703	ZJBRPWXDFRGIQY-MIFYACCESA-N	414.528	-0.707	30	20	HBED	
COC(=O)NCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@@H]1CCCCO1	1797818690	YUGFMXHOVDZPFS-XNCPJDGVSA-N	412.443	-0.539	30	20	HBED	
COc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C#CC(=O)O)c(OC)c1	1800778010	QXIOKSMGWLFXFB-DBWKPXFBSA-N	402.403	-0.005	30	20	HBED	
COC(=O)[C@@H]1CC=CC[C@H]1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)C#CC(=O)O)C2	1800960351	GICGZZZUDSMDPR-KQVLKZGSSA-N	404.419	-0.581	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CN1C(=O)C=CC1=O	1801119864	LCHMCPAYLRPKEZ-HBCWATKFSA-N	419.434	-0.990	30	20	HBED	
C#CCO[C@H](C)C(=O)N[C@@H]1CCc2nc(NC(=O)CC[C@H](N)C(N)=O)sc2C1	1815053209	FFKBJKCTLAKDFW-UTUOFQBUSA-N	407.496	-0.314	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3c(C)noc3N)C2)C1	1831393323	JQDFEAQECYMRCU-IFXJQAMLSA-N	406.439	-0.326	30	20	HBED	
C=CCOCCCC(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](C)NC(C)=O)C2)C1	1831413217	QLFLIQHPUGWBKO-UZLBHIALSA-N	411.499	-0.050	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(COCCN(C(=O)CN3CCNC3=N)C2)C1	1832452002	ORDNDFAVKSJXFH-GOSISDBHSA-N	411.528	-0.798	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)[C@@H]3C[C@H](O)CN3)CC2)CC1	1836358912	ICHCGWFSIUTVIO-MNEFBYGVSA-N	406.527	-0.681	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)CNC(=O)OC)C2)C1	1837402670	KCRWWHZOKBVGQS-AUUYWEPGSA-N	413.471	-0.628	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(COCCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1	1837447945	YTVCKZJTICBGBT-FSHNGTFNSA-N	420.510	-0.193	30	20	HBED	
CCc1cc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)n(C)n1	1838046553	JYNXYKVULYUNML-LJQANCHMSA-N	404.423	-0.860	30	20	HBED	
N#Cc1ccc(C(=O)N2CCOC[C@@]3(CN(C(=O)CCC(N)=O)CCO3)C2)cc1	1839864573	BOOJDTIDVOGRNA-HXUWFJFHSA-N	400.435	-0.106	30	20	HBED	
CC(=O)NCCC(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)NCCC#N)C2)C1	1839883405	GSXOGMUFIDQBAM-FQEVSTJZSA-N	423.514	-0.749	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cc(Cl)cn3)C2)C1	1840041754	GTONPCWDRXVTEA-QGZVFWFLSA-N	410.814	-0.919	30	20	HBED	
COc1ccccc1C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840042994	AVGXGYHVQAJPPL-HXUWFJFHSA-N	402.403	-0.147	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)C1=O	499090059	UAUQIANWGWSDQU-NSHDSACASA-N	408.436	-0.170	30	20	HBED	
Cc1ccc(C(=O)NCCS(=O)(=O)NC(C)C)cc1S(=O)(=O)NCC#N	518218104	YIIASJMTQWRBSW-UHFFFAOYSA-N	402.498	-0.146	30	20	HBED	
C=CCN(C(=O)CCN1CCN(C(=O)[C@H]2CCCO2)CC1)[C@@H]1CCS(=O)(=O)C1	518925943	PLHWMGHTKIBEBY-IAGOWNOFSA-N	413.540	-0.099	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cc(F)c(F)cc2F)c(=O)n1CC(N)=O	532620440	FIFPUGGDPRZQOO-UHFFFAOYSA-N	424.404	-0.158	30	20	HBED	
Cc1ccc(F)c(C=c2sc(=C(C#N)C(=O)[C@H]3CCOC3)n(CC(N)=O)c2=O)c1	547962957	YDQPGZUNMUYDIV-LBPRGKRZSA-N	415.446	-0.049	30	20	HBED	
N#Cc1ccncc1N1CCN(C(=O)Nc2ccn(CC(=O)N3CCOCC3)n2)CC1	555774604	LVZIFTTWPVBYAH-UHFFFAOYSA-N	424.465	0.363	30	20	HBED	
N#Cc1cc(N2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)ncn1	580995860	WXKGDLWXCDAUCF-UHFFFAOYSA-N	408.465	-0.493	30	20	HBED	
NC(=O)[C@H]1CCCN(CCCNC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1	726864062	QXBGPNUOZJPDCC-ZDUSSCGKSA-N	407.496	-0.571	30	20	HBED	
CNS(=O)(=O)[C@@H]1CCCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1	733275967	LJVRYHIWWNJVDB-LLVKDONJSA-N	400.482	-0.735	30	20	HBED	
CCS(=O)(=O)NCCNC(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21	742531288	DWHRGCNUQRGIOI-NSHDSACASA-N	402.498	-0.441	30	20	HBED	
CNS(=O)(=O)C[C@@H]1CCCN1C(=O)CC/N=C1/NS(=O)(=O)c2ccccc21	749516388	GXMGVDBUVATZDS-LBPRGKRZSA-N	414.509	-0.345	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1)c1cc[nH]n1	789957482	QAEOZDYFASZRAN-LLVKDONJSA-N	401.445	-0.766	30	20	HBED	
CCN1CCN(C(=O)CNC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1	816731024	YMROMYYYDCKRRG-UHFFFAOYSA-N	407.496	-0.605	30	20	HBED	
CS(=O)(=O)N1CCN(S(=O)(=O)N2CCN(c3ccc(C#N)cc3)CC2)CC1	1193782236	YDCYTJIDWSDJTB-UHFFFAOYSA-N	413.525	-0.498	30	20	HBED	
CCOCCCNC(=O)[C@@H](C#N)C(=O)C1CCN(c2ccc3nnnn3n2)CC1	1524677863	RBLKPFGSQFILAF-AWEZNQCLSA-N	400.443	-0.013	30	20	HBED	
N#C[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(=O)NCC2CC2)CCO1	1698494199	STURONXGBOEYLJ-UONOGXRCSA-N	408.484	-0.565	30	20	HBED	
CC(C)=NO[C@@H](C)C(=O)N1CC[C@]2(CN(C(=O)CN(C)C(=O)C(=O)O)CCO2)C1	1781398259	NPEGOBWWBXVWBQ-UGSOOPFHSA-N	412.443	-0.840	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CC[C@@]4(CN(C(=O)C#CC(=O)O)CCO4)C3)c2c1	1782198029	HTNFFIVDAWNEOD-HXUWFJFHSA-N	407.386	-0.034	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(CCN(C(=O)[C@@H]3CCCS3(=O)=O)C2)C1	1782959394	OBWSNIOIKINFNQ-DOXZYTNZSA-N	414.524	-0.033	30	20	HBED	
Cc1cc(C)n(CCC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C#CC(=O)O)[C@H]3C2)n1	1791078167	WEUAUZXTZZASTR-ULQDDVLXSA-N	402.451	-0.042	30	20	HBED	
C#CCO[C@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](N)Cc1cscn1	1796304778	GIUVXCYWQCYLQD-BIYBGRMPSA-N	406.508	-0.359	30	20	HBED	
CCS(=O)(=O)N[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(C#N)c[nH]1	1798690643	HOFNSPSBRMRHRF-ZIEJDFEHSA-N	423.495	-0.583	30	20	HBED	
C#CCCCC(=O)N1CCC(N2CCC(NC(=O)CN3C(=O)CNC3=O)CC2)CC1	1833679410	VOYPKSZBALVGJJ-UHFFFAOYSA-N	417.510	-0.087	30	20	HBED	
C=CCC(CC=C)C(=O)N1CCOC[C@]2(CN(C(=O)CC[C@@H](N)C(N)=O)CCO2)C1	1835735655	KCUAPBRZOVQYKQ-UTKZUKDTSA-N	422.526	-0.196	30	20	HBED	
COc1nccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1F	1836239962	VOCKHKOSKORWOV-LJQANCHMSA-N	421.381	-0.613	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@@]2(CN(C(=O)C3=NNC(=O)C3)CCO2)C1	1837366015	HXNDSGJWMSGPAA-MRXNPFEDSA-N	400.382	-0.470	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCO[C@]2(COCCN(C(=O)Cn3cncn3)C2)C1	1837442220	SZWZAHXMYDCYNS-VZBSEDMKSA-N	419.486	-0.794	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)Cn3ccnc3C)CCO2)C1	1839711967	MGFUHLDOUFZLMQ-OXJNMPFZSA-N	404.467	-0.314	30	20	HBED	
CC(=O)NCCC(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](S)C(C)C)C2)C1	1839882879	CDBPSLSWWSVYNS-FUHWJXTLSA-N	401.529	-0.077	30	20	HBED	
COc1ncc(C(=O)N2CCOC[C@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)cc1C	1840041433	MBGQVMOQGYMGRG-FQEVSTJZSA-N	417.418	-0.443	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](N)Cc3cscn3)C2)C1	1840160872	VSERJWGPHADNTF-JDFRZJQESA-N	414.553	-0.212	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)/C=C/c3cnccn3)CCO2)C1	1840484246	IAUJPDCJFWJRLD-FLWKIERCSA-N	414.462	-0.016	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)CNC(=O)c3cccnc3)C2)C1	1840840226	GNRQRCVKMGGRCU-OAQYLSRUSA-N	414.462	-0.319	30	20	HBED	
O=C(CCN1C(=O)C=CC1=O)N1CC2(CCCN2C(=O)/C=N/N2CCCCC2)C1	1844258343	QCIHWXKUIMIGJE-FYJGNVAPSA-N	401.467	-0.023	30	20	HBED	
Cn1c(N2CCC(C(=O)NCCCN3CCCC3)CC2)c(C#N)c(=O)n(C)c1=O	52162170	ZKNWRJFECZVYJC-UHFFFAOYSA-N	402.499	-0.226	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC(C(=O)NCCCO)CC1	427371571	AEYRDADMZHHRAL-AWEZNQCLSA-N	422.507	-0.038	30	20	HBED	
COCCCNC(=O)[C@@H](C)N1CCN(C(=O)CNC(=O)c2ccc(C#N)cc2)CC1	508541225	KXCVUDCDGQAJOD-MRXNPFEDSA-N	415.494	-0.027	30	20	HBED	
C=CCn1c(-c2ccc(-n3cnnn3)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1	508907330	MEDVNYHQHMRZBW-HNNXBMFYSA-N	420.437	-0.746	30	20	HBED	
COCCN(C(=O)CNS(=O)(=O)c1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1	553931781	WOHHKYFEDJCXPZ-AWEZNQCLSA-N	415.493	-0.501	30	20	HBED	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)NCCN2CCCCCC2)cc1	569735792	JPEMCIZUPXHPHR-UHFFFAOYSA-N	421.523	-0.055	30	20	HBED	
Cc1noc(C)c1S(=O)(=O)NCC(=O)N1CCN(c2nccnc2C#N)C[C@H]1C	576674397	CONZHDPKEAXIMX-LLVKDONJSA-N	419.467	-0.031	30	20	HBED	
CC(C)NC(=O)C(=O)N1CCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1	581624832	COILTSYRRPAHGJ-UHFFFAOYSA-N	421.479	-0.968	30	20	HBED	
C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N(CCO)CCN1CCOCC1	611136384	AINVCQCPHYYPTR-HNNXBMFYSA-N	410.496	-0.622	30	20	HBED	
C[C@@H](CC#N)N(C)C(=O)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)nc1	615248924	DATSAHNTMPBRNG-ZDUSSCGKSA-N	408.484	-0.138	30	20	HBED	
Cc1nn(C)c(N2CCN(C(=O)Nc3ncn(CC(=O)N(C)C)n3)CC2)c1C#N	615980526	BNCCXOMTZWUOHH-UHFFFAOYSA-N	400.447	-0.366	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)[C@@H](CC)N=c2nn[nH]n2-c2ccccc2)CC1	733150144	CKEAXUVGRUGFGI-GOSISDBHSA-N	424.509	-0.442	30	20	HBED	
C=CCNC(=O)NC(=O)[C@H](C)OC(=O)c1c(OC)ccc(S(N)(=O)=O)c1OC	775917144	WVQUYCYNDHWHJB-VIFPVBQESA-N	415.424	-0.092	30	20	HBED	
CCOC(=O)CON=C(C(=O)N[C@H]1CCN(c2cnn(C)c2)C1=O)c1cc[nH]n1	789975819	BDRUHTMQOMMUHC-ZDUSSCGKSA-N	403.399	-0.651	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCC2CN(C(=O)OC(C)(C)C)C2)CC1	804754908	DWVNMBFFOABOFF-UHFFFAOYSA-N	423.514	-0.584	30	20	HBED	
C[C@H]1C[C@@H](NC(=O)C(=O)NCCNc2ncccc2C#N)C(=O)N1c1cnn(C)c1	809006007	UYHJPGGCPXNJDH-SWLSCSKDSA-N	410.438	-0.475	30	20	HBED	
COCCCNC(=O)[C@H](C#N)C(=O)c1ccc2c(c1)S(=O)(=O)N(CCOC)C2=O	917422144	GEJTZIZEXSOUNV-CQSZACIVSA-N	423.447	-0.047	30	20	HBED	
Cn1cc(-c2nc([C@@H]3COCCN3S(=O)(=O)N3CCO[C@@H](C#N)C3)no2)cn1	1321234059	ROAZLGRFKIJBDZ-STQMWFEESA-N	409.428	-0.687	30	20	HBED	
C[C@H](NS(C)(=O)=O)c1nnc(N2CC[C@](F)(C#N)C2)n1C[C@@]1(O)CCOC1	1761482936	PJZYHGPGHRSTQO-CQDKDKBSSA-N	402.452	-0.518	30	20	HBED	
C[C@H](Cn1cncn1)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC(=O)O)C2	1779502219	JZHFUDYGCYIWTQ-SPYBWZPUSA-N	403.439	-0.484	30	20	HBED	
COc1cc(C#N)cc(C(=O)N2CC[C@]3(CN(C(=O)CNC(N)=O)CCO3)C2)c1	1780175784	FDTGDPRQCFLPDQ-IBGZPJMESA-N	401.423	-0.321	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(CCN(C(=O)C[C@@](C)(O)CC(=O)O)C2)C1	1783923018	DANNPQPJUQYYOY-UNQUKWGNSA-N	423.466	-0.710	30	20	HBED	
C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cccnc3CS(C)(=O)=O)[C@H]2C1	1785682939	CCDWMZWVUJDHBU-QRTARXTBSA-N	405.476	-0.147	30	20	HBED	
CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)CC#N)C1	1795085452	HJTDTNZQMRVVCP-SVZOTFJBSA-N	422.482	-0.283	30	20	HBED	
N#Cc1ccc(CC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@@H](N)CCC(N)=O)cc1	1795529579	TVKYDVQKZMNYOI-CLWJZODNSA-N	413.478	-0.717	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H](C)N1C[C@H]2C[C@H]2C1	1797627306	REUABPFMVUSHCY-QTGWFMJZSA-N	416.522	-0.225	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CNC(=S)NCC)C2	1797711566	WPIWKKOLDRWBEU-HLPPOEQASA-N	412.556	-0.367	30	20	HBED	
O=C(C[C@H]1NC(=O)NC1=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/O[C@@H]1CCCCO1	1798491666	CETXKKIAAJIYAP-MWGBLMRISA-N	421.454	-0.248	30	20	HBED	
NC(=O)c1nccnc1C(=O)N1CCCC[C@H]1C1CCN(C(=O)C#CC(=O)O)CC1	1829511404	QBKNENQZTKLRPO-AWEZNQCLSA-N	413.434	-0.103	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@H]1CCC(F)(F)C1)CCO2	1829658293	NEHULNMXUNINCM-SUMWQHHRSA-N	400.378	-0.034	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@@H](N)Cc3cccnc3)C2)C1	1830056679	MQDJRQJNRFPKIB-LAUBAEHRSA-N	415.494	-0.042	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CC[S@](=O)CC)C2)C1	1831396938	TUJVYMGMGCWEQN-KJZPAOQPSA-N	414.524	-0.360	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)CSC(=N)N)C2)C1	1831425128	QTUPSNGTFCYEIQ-DYVFJYSZSA-N	400.501	-0.339	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)COc1cccnc1)CCO2	1832681254	UVCSELMKLXZLIE-LJQANCHMSA-N	403.391	-0.995	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCSC(=N)N)CCO2)C1	1835644097	SRKUMDSLZJEUCE-KBXCAEBGSA-N	412.512	-0.502	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)COCCOC)C2)C1	1837397734	SPSPVQIAOVEFAP-UZLBHIALSA-N	414.499	-0.321	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCOC[C@]2(CN(C(=O)Cc3cc[nH]n3)CCO2)C1	1839721470	LUHHZYWTXDBPHS-JXFKEZNVSA-N	406.483	-0.018	30	20	HBED	
CC(=O)NCC(=O)N1CCO[C@]2(COCCN(C(=O)c3cccc(C#N)c3)C2)C1	1839860299	NIJVIELZIWUFKK-HXUWFJFHSA-N	400.435	-0.236	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)c4cc(CO)on4)C3)C2)CCC1	1840815089	WFQNQRLMEACNOO-IBGZPJMESA-N	404.423	-0.069	30	20	HBED	
CN(CC(N)=O)C[C@H]1CN(C(=O)[C@@H]2CCC(=O)N2Cc2cccc(C#N)c2)CCO1	476683112	CLAKDWJFTBNJSK-ROUUACIJSA-N	413.478	-0.306	30	20	HBED	
CC(C)NC(=O)CN1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1	492889802	XZXWQFHMOBZDIC-UHFFFAOYSA-N	421.523	-0.152	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(CCN3[C@@H](C)CC[C@H]3C)CC2)C1=O	521465021	LFGFDNOLAODKQB-IYBDPMFKSA-N	405.499	-0.020	30	20	HBED	
C[C@H](CNC(=O)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1)S(N)(=O)=O	543815765	MYJACXUBWKUOFU-CQSZACIVSA-N	407.496	-0.614	30	20	HBED	
Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(C)c1CCC(=O)NCC(=O)NCC#N	553424782	SFGCLOVSKNCRJD-UHFFFAOYSA-N	418.479	-0.175	30	20	HBED	
C=CCN1CC[C@@H](N(C)C(=O)C(=O)N[C@H](C)c2cccc(S(N)(=O)=O)c2)C1=O	555734383	JSUMSWGXMRRDAM-IUODEOHRSA-N	408.480	-0.244	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CCOC3(CCSCC3)C2)CC1	561910640	BKUVZNFNWPHVOX-MRXNPFEDSA-N	424.567	-0.006	30	20	HBED	
Cc1ccc(C(=O)N2CCC[C@@H](NS(C)(=O)=O)C2)cc1S(=O)(=O)NCC#N	608869468	QQNHXMBLIIVXCR-CQSZACIVSA-N	414.509	-0.049	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)CC1	729281459	BRSYCXOUWROAEP-HRAATJIYSA-N	417.510	-0.229	30	20	HBED	
C#CCNS(=O)(=O)N1CCN([C@H](C)C(=O)NCc2ccc(OC)c(OC)c2)CC1	761035663	BRHSGZKPKXGQNT-OAHLLOKOSA-N	424.523	-0.206	30	20	HBED	
N#Cc1ccc(NCC(=O)OCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1	919628058	PJHUIWIVLTYIJV-KRWDZBQOSA-N	420.491	-0.155	30	20	HBED	
CC(=O)NCC(=O)NCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1	921165544	SYPOKIGESWNBTQ-RCCKNPSSSA-N	409.468	-0.310	30	20	HBED	
Cc1nc2ncnn2c(C)c1CCC(=O)[C@@H](C#N)C(=O)N1CCS(=O)(=O)CC1	1263290399	OSKACTCBOFBCRL-CQSZACIVSA-N	404.452	-0.360	30	20	HBED	
COCCN(CCC#N)c1nnc(CN2CCCC2=O)n1C[C@@]1(O)CCN(C)C1	1316101450	IWAOWYKPBPUXSH-LJQANCHMSA-N	405.503	-0.166	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@@]2(CCN(C(=O)c3n[nH]cc3[N+](=O)[O-])C2)C1	1779378229	HUVRMDQPXUSXOH-JXCVUKRWSA-N	418.410	-0.380	30	20	HBED	
C#CC(=O)N1CC[C@]2(C1)CN(C(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C)CCO2	1783056363	XKVKRIKBHCGCKV-SIFCLUCFSA-N	407.467	-0.180	30	20	HBED	
CC(=O)N1CCN(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)C(C)(C)C#N)[C@H]3C2)CC1	1783683851	FTMGQDZRKPEYQT-BZSNNMDCSA-N	419.526	-0.320	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3nc(O)n4c3CCCC4)[C@H]2C1	1788793951	LUFMXHOECVPJHU-YDHLFZDLSA-N	416.434	-0.394	30	20	HBED	
N=C1NCCN1CC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)/C=N/O[C@H]1CCCCO1	1798494993	MDWOHLZNMOEZGR-FOZXBRDWSA-N	406.487	-0.006	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc(O)nc3)C2)C1	1831396302	DFPRNFCJGSTKFD-YWZLYKJASA-N	403.435	-0.105	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CCOC[C@]2(CN(C(=O)c3nccnc3OC)CCO2)C1	1833502018	FJDUGTOYIGMICW-MGPUTAFESA-N	418.450	-0.407	30	20	HBED	
C=CCSCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)C[C@H](NC)C(=O)O)CCO2	1835752781	VIHFTYSSYBYAHB-KSSFIOAISA-N	415.512	-0.575	30	20	HBED	
N#Cc1ccc(CC(=O)N2CCOC[C@@]3(C2)CN(C(=O)Cn2ccnn2)CCO3)cc1	1836204019	XZGLGBKIRGBNCA-OAQYLSRUSA-N	424.461	-0.151	30	20	HBED	
Cn1nc2c(c1C(=O)N1CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C1)CCC2	1839584339	LCCXFILJRSJVGQ-FQEVSTJZSA-N	416.434	-0.933	30	20	HBED	
CO[C@@H](C(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)c1ccccc1	1840041405	LFBCRDVIXJXRPX-CTNGQTDRSA-N	416.430	-0.082	30	20	HBED	
COc1cc(C(=O)N2CCOC[C@@]3(CN(C(=O)C#CC(=O)O)CCO3)C2)ccc1F	1840044959	JYUKBNPBPUTZRX-HXUWFJFHSA-N	420.393	-0.008	30	20	HBED	
C[C@H](S)C(=O)N1CCO[C@@]2(COCCN(C(=O)CCN3C(=O)C=CC3=O)C2)C1	1840157886	DCAOUWSEVFPDCG-SCLBCKFNSA-N	411.480	-0.924	30	20	HBED	
C#CCCC(=O)N1CCO[C@]2(COCCN(C(=O)COc3ccc(O)nn3)C2)C1	1840844524	ZYJYCOVPZUQIOO-LJQANCHMSA-N	404.423	-0.569	30	20	HBED	
N#Cc1ncn(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)n1	105509638	DNDAVBUGEYCZPT-UHFFFAOYSA-N	405.396	-0.409	30	20	HBED	
COCCNC(=O)C(C#N)=c1sc(=Cc2cccc(Cl)c2)c(=O)n1CC(N)=O	524281863	DLIOQLFZZOCGMD-UHFFFAOYSA-N	420.878	-0.686	30	20	HBED	
CN(C)C(=O)[C@@H]1CCC[C@@H](NC(=O)C(=O)N(C)CCCc2[nH]nc(N)c2C#N)C1	562035433	OHZAMXNCHAPJCS-CHWSQXEVSA-N	403.487	0.018	30	20	HBED	
COC(=O)c1cn(C2CN(C(=O)C(=O)Nc3ccccc3-n3cnc(C#N)n3)C2)nn1	567973004	QZLPXKUJRRVSCR-UHFFFAOYSA-N	421.377	-0.461	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CCC(=O)N2CC(=O)Nc3ccccc32)CC1	728533996	CTWJCTTYWRSXCS-UHFFFAOYSA-N	411.462	-0.355	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)CC1	733148953	QUTUHKJWIOMNLU-GOSISDBHSA-N	410.478	-0.610	30	20	HBED	
COCCn1c(=C(C#N)C(=O)N[C@H](C)COC)sc(=Cc2ccc(C#N)o2)c1=O	743725515	TYIVEQWWJWBCKN-GFCCVEGCSA-N	416.459	-0.325	30	20	HBED	
C#CCNC(=O)CN1CCCN(C(=O)c2ccc(F)c(S(=O)(=O)NC)c2)CC1	752624798	YEZDBBBFAVJBTQ-UHFFFAOYSA-N	410.471	-0.369	30	20	HBED	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)C(=O)OCC(=O)NCc1ccc(C#N)cc1	756744182	BVNAGWUKLLQLMY-GFCCVEGCSA-N	405.436	-0.182	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cc(Br)nn2C)c(=O)n1C	782636977	POXQVBPRCLWGFL-UHFFFAOYSA-N	410.297	-0.028	30	20	HBED	
COC(=O)CNC(=O)[C@H](C)OC(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21	853707892	XPDXUEMAKWEWSC-NSHDSACASA-N	411.436	-0.274	30	20	HBED	
Cc1sc(NC(=O)CN2CCN([C@H]3CS(=O)(=O)C[C@H]3O)CC2)c(C#N)c1C	1341424112	JIMNEWLNXRAGDS-LSDHHAIUSA-N	412.537	-0.049	30	20	HBED	
Cc1cc(C)n2ncc(C(=O)N3CC[C@]4(CN(C(=O)C#CC(=O)O)CCO4)C3)c2n1	1777779341	FAPOIBGSBZFWHB-FQEVSTJZSA-N	411.418	-0.122	30	20	HBED	
O=C(/C=N/O[C@H]1CCCCO1)N1CC[C@@]2(C1)CN(C(=O)[C@@H]1C[C@H](O)CN1)CCO2	1779107133	YGYMHBPJWBIBTI-UCJJNDCRSA-N	410.471	-0.932	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CC[C@@]2(C1)CN(C(=O)c1cnc(O)nc1O)CCO2	1781268007	FPNDOICOMDSDMK-LJQANCHMSA-N	420.422	-0.159	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CC[C@]2(C1)CN(C(=O)[C@H]1CNC(=O)C1)CCO2	1785383435	OENHLMDDNFJRLF-IERDGZPVSA-N	412.446	-0.097	30	20	HBED	
N#CCCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cc3n(n1)CCCNC3=O)C2	1795417862	IIIQGKGLCQSDQL-FVCICTRLSA-N	400.439	-0.476	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCN(C)C(C)=O)C2	1799303022	YNMSUWFTIIGGIS-HGKCTWBKSA-N	409.483	-0.046	30	20	HBED	
C#CCO[C@H](C)C(=O)NC[C@H]1CCN(C(=O)[C@@H]2C[C@H](O)CN2)[C@H]1c1cccnc1	1803550284	MLRUZJMUKMMFIL-IQRFUGTFSA-N	400.479	-0.152	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@@]2(COCCN(C(=O)c3cccc(=O)n3O)C2)C1	1831210073	YQLCKPHSCUYDLZ-FQEVSTJZSA-N	401.419	-0.431	30	20	HBED	
CC(=O)NC(C)(C)C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1833486858	CBGHGHICSIMFRN-UHFFFAOYSA-N	406.483	-0.439	30	20	HBED	
CCNC(=O)N[C@@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C(C)(C)C#N)C2)C1	1837375931	URFLQTVVPASEEU-LIRRHRJNSA-N	409.487	-0.300	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](C)n3cncn3)C2)C1	1837403607	WKKFHIWNTHRCGK-GUXCAODWSA-N	421.498	-0.131	30	20	HBED	
Cn1nccc1C(=O)N1CCOC[C@@]2(CN(C(=O)/C=N/N3CCCCC3)CCO2)C1	1837440965	JKHMKSIPDZGAFV-CCULFSDZSA-N	418.498	-0.038	30	20	HBED	
C[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)C(=O)Nc3cccnc3)CCO2)C1	1837632539	QTUWRMGIWWKLHD-SCLBCKFNSA-N	408.480	-0.205	30	20	HBED	
C=CC[C@@H](C(=C)C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H]3C[C@H](O)CN3)CCO2)C1	1839078477	UWJACZGEDHYHFI-NTLWEQJWSA-N	407.511	-0.066	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCO[C@]2(COCCN(C(=O)CC[C@H](N)C(N)=O)C2)C1	1839887537	HLQNAPSKNFOWLJ-GUYCJALGSA-N	418.441	-0.753	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3ccc4nonc4c3)C2)C1	1840042707	KATVWEDPMJENET-IBGZPJMESA-N	414.374	-0.619	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1)n1cncn1	1840419912	VCNSGOKILNRSGH-IFXJQAMLSA-N	413.438	-0.191	30	20	HBED	
N#CC1(C(=O)N2CCO[C@]3(COCCN(C(=O)[C@@H]4CCNC(=O)C4)C3)C2)CCC1	1840815684	DXPXCZXZERMXGQ-QRWLVFNGSA-N	404.467	-0.337	30	20	HBED	
CCCN(CCC)S(=O)(=O)N1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	487076997	JSNZVSSFOXFCHY-UHFFFAOYSA-N	412.516	-0.556	30	20	HBED	
C[C@@H](CC#N)N(C)S(=O)(=O)N1CCN(S(=O)(=O)N(C)[C@H](C)CC#N)[C@H](C)C1	509178763	MXYFEMVKHUUMDU-RRFJBIMHSA-N	420.561	-0.050	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2cc(S(=O)(=O)NC3CC3)ccc2O)C1=O	537781274	WXPDRFCRXCOXIK-UHFFFAOYSA-N	422.419	-0.252	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N(C)C)c(OC)c2)C1=O	555841641	OENRERPQFBAPIO-UHFFFAOYSA-N	424.435	-0.139	30	20	HBED	
C[C@H](CNC(=O)C(=O)N1CCN(c2ncccc2C#N)CC1)CN1CCN(C)CC1	569127113	ZCUWEAMBCYEPEA-QGZVFWFLSA-N	413.526	-0.398	30	20	HBED	
N#Cc1ccc(N2CCC[C@H](NC(=O)C(=O)N3CCN4CCOC[C@@H]4C3)C2=O)cc1	573239184	AVMZMOUFZXSECQ-ROUUACIJSA-N	411.462	-0.287	30	20	HBED	
CNC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1CCc1ccccn1	574709997	CEKSAXHTPMFIJE-UHFFFAOYSA-N	408.487	-0.162	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)Nc2ccc(C(=O)OC)cc2)C1=O	726042880	NRNZAUCDGSXVSN-UHFFFAOYSA-N	403.347	-0.068	30	20	HBED	
C#CCN1CCC[C@H]1C(=O)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1	730276910	UIKNYXIOUHUJEV-KRWDZBQOSA-N	405.524	-0.253	30	20	HBED	
C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2sccc2OC)c1=O	758050984	JYJSPJQXOCYREW-UHFFFAOYSA-N	403.485	-0.121	30	20	HBED	
CON(C)C(=O)[C@H](CCSC)NC(=O)C/N=C1/NS(=O)(=O)c2ccccc21	766262751	JXARJTBZFFFQGF-LBPRGKRZSA-N	414.509	-0.017	30	20	HBED	
COC(=O)c1cn(CCOC(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)nn1	774605890	QYAIPDZPXSBLMI-LLVKDONJSA-N	407.408	-0.153	30	20	HBED	
Cc1cc(N2CC[C@H](NC(=O)C(=O)NCCNc3ncccc3C#N)C2=O)n(C)n1	807768418	JGXCJSGVZFBHCM-AWEZNQCLSA-N	410.438	-0.555	30	20	HBED	
COC[C@H](C)NC(=O)NC(=O)COC(=O)C/N=C1/NS(=O)(=O)c2ccccc21	821739821	PSGOLVGKVRXECL-JTQLQIEISA-N	412.424	-0.871	30	20	HBED	
CC(C)NS(=O)(=O)c1ccc(NN=Cc2nc3c(c(O)nc(=O)n3C)n2C)nc1	920372188	BVLCVPXKIODVKW-UHFFFAOYSA-N	420.455	-0.100	30	20	HBED	
N#Cc1ccc(-c2nnc(N3CCNC(=O)C3)n2CCN2CCCS2(=O)=O)cc1	1555989408	KKZIDGSRDMKGFC-UHFFFAOYSA-N	415.479	-0.212	30	20	HBED	
CCO[C@@]1(c2nnc(N3CC[C@@](F)(C#N)C3)n2CCNS(C)(=O)=O)CCOC1	1710457120	JCFONVXGTOBQBC-CVEARBPZSA-N	416.479	-0.079	30	20	HBED	
CS(=O)(=O)CCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1	1770333998	UGJFAYJGSJDFPY-OLZOCXBDSA-N	417.513	-0.656	30	20	HBED	
COCCn1nccc1C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C#CC(=O)O)C2	1778235856	WFEOXLLDOLEFLI-OXQOHEQNSA-N	418.450	-0.255	30	20	HBED	
COC[C@H](NC(C)=O)C(=O)N1CC[C@@]2(CN(C(=O)c3cc(C#N)c[nH]3)CCO2)C1	1779316498	USTHIZQXKOKJMQ-LPHOPBHVSA-N	403.439	-0.519	30	20	HBED	
C=C(CC(=O)OCC)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)C1=NNC(=O)C1)C2	1780738657	VJQWXSWWHKWEEX-FOIQADDNSA-N	420.466	-0.114	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H](C)N(C)C(C)=O)C[C@@H]21	1783531301	NKLTUCRKWATJPK-XHJMIPECSA-N	420.510	-0.309	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1csc(N)n1)C2	1792488714	OJGXRLXKPJVTML-OAILTHCBSA-N	405.480	-0.213	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cocn1)CCO2	1834501811	JECZXPNWVKPWQR-ZRHASKPBSA-N	404.423	-0.397	30	20	HBED	
COc1nn(C)cc1C(=O)N1CCOC[C@]2(C1)CN(C(=O)C1(C#N)CC1)CCO2	1835340563	AGWJAYHJTPVIDM-IBGZPJMESA-N	403.439	-0.198	30	20	HBED	
O=C1NC[C@@H](C(=O)N2CCOC[C@@]3(CN(C(=O)C/N=C/c4ccco4)CCO3)C2)O1	1837559813	IODMHNBXLDDGLL-ILKJFPGISA-N	420.422	-0.737	30	20	HBED	
Cn1cnc(C(=O)N2CCOC[C@@]3(CN(C(=O)C/N=C/c4ccco4)CCO3)C2)n1	1837561475	NMYWVXOMTVJMGA-MVHAPSEQSA-N	416.438	-0.403	30	20	HBED	
O=C(/C=N/N1CCCCC1)N1CCOC[C@]2(C1)CN(C(=O)c1cc(O)no1)CCO2	1838105809	MODGUXWMZIGLQU-ATASCALFSA-N	421.454	-0.078	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1onc3ccccc13)CCO2	1839547994	YUBCHDLKNJTQEJ-FQEVSTJZSA-N	413.386	-0.014	30	20	HBED	
NC(=O)CCC(=O)N1CCO[C@@]2(COCCN(C(=O)C/N=C/c3ccco3)C2)C1	1839864078	WXHPDEPHHYAQHD-JNQCIGHESA-N	406.439	-0.580	30	20	HBED	
CC(C)(C)OC(=O)CC(=O)N1CCOC[C@]2(CN(C(=O)C#CC(=O)O)CCO2)C1	1840040150	QQJIJYHISWNOHR-IBGZPJMESA-N	410.423	-0.737	30	20	HBED	
CCNC(=O)CN1CCCN(C(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1	480300912	LNTTWVHBCSPHCX-HNNXBMFYSA-N	421.523	-0.105	30	20	HBED	
CS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1	487512651	BKAOEHWQKKBIAM-MRXNPFEDSA-N	405.480	-0.054	30	20	HBED	
COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1	497004541	MQKFPPFAFRXOLF-NHYWBVRUSA-N	405.436	-0.151	30	20	HBED	
CCOC(=O)c1ccc(S(=O)(=O)NCC(=O)NCCn2cnc(C#N)n2)cc1	557635781	CVOZWWPSJUUZHS-UHFFFAOYSA-N	406.424	-0.579	30	20	HBED	
C#CCNS(=O)(=O)N1CCN(CC(=O)Nc2ccccc2C(=O)NC(C)C)CC1	761031743	BJQWSLDXNGHDJI-UHFFFAOYSA-N	421.523	-0.152	30	20	HBED	
CCOC(=O)CON=C(C(=O)N1CC[S@@](=O)C[C@H]1c1cnn(C)c1)c1cc[nH]n1	799001958	PZUHNPLVPAJCJF-MLNJSSBLSA-N	422.467	-0.241	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NC2CN(C(=O)OC(C)(C)C)C2)CC1	804749554	SWRLTJUHJFNXQZ-UHFFFAOYSA-N	409.487	-0.832	30	20	HBED	
C=C[C@H](O)C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1	814543470	BBDXXCCWZGZWCV-INIZCTEOSA-N	410.448	-0.188	30	20	HBED	
C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1N2C(=O)CCn1cc[nH]c(=O)c1=O	1000551408	JXJCWKIGSJPKPC-OWYFMNJBSA-N	402.451	-0.234	30	20	HBED	
C[C@H](CC(=O)N1CC[C@@H](CS(N)(=O)=O)C1)/N=C1/NS(=O)(=O)c2ccccc21	1645992062	YALHLXQRILKXMR-VXGBXAGGSA-N	414.509	-0.359	30	20	HBED	
CNC(=O)CC(=O)N1CCO[C@@]2(CCN(C(=O)COc3ccccc3C#N)C2)C1	1785375696	FVIVLSOXNCLARA-HXUWFJFHSA-N	400.435	-0.097	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cnc(O)nc3O)[C@H]2C1	1787428558	ZWRDBOJFLAKGRE-JURCDPSOSA-N	404.423	-0.481	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CCc1cn[nH]c1)C2	1792484638	SGKVAEMEVSNVPE-DFVPARBNSA-N	401.467	-0.210	30	20	HBED	
Cc1nn2cc(CC(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)C#CC(=O)O)C4)nc2s1	1793665603	NRLWZOZKIAXKCP-DPIQGUFMSA-N	417.447	-0.681	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cn1ccnn1)C2	1797783414	PTSUWDWRUJMIQK-HGKCTWBKSA-N	401.467	-0.434	30	20	HBED	
NC(=O)c1ncccc1C(=O)N[C@H]1CCc2nc(NC(=O)C#CC(=O)O)sc2C1	1825664126	PZWPWUVOWFNHFR-VIFPVBQESA-N	413.415	-0.049	30	20	HBED	
CN(CC(=O)N1CCC([C@H]2CCCCN2C(=O)C#CC(=O)O)CC1)C(=O)C(=O)O	1831672497	XREJXVPEVFLCIN-CQSZACIVSA-N	407.423	-0.763	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@@]2(COCCN(C(=O)c3ncc[nH]3)C2)C1	1835672738	KGLQQGDSWHCIET-LJQANCHMSA-N	404.471	-0.238	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@H]3C[C@@H](O)C3)C2)C1	1835677177	KZFXJCHPRNUDCH-YRNRMSPPSA-N	408.499	-0.504	30	20	HBED	
NC[C@@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C#CC(=O)O)C2)C1)c1ccccc1	1835823609	VXOVJZPIPVZQIB-UTKZUKDTSA-N	415.446	-0.727	30	20	HBED	
C=CC(=O)N[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1835831532	OXHFVEAWGZRPGX-AWEZNQCLSA-N	404.467	-0.663	30	20	HBED	
O=C(C/N=C/c1ccco1)N1CCO[C@]2(COCCN(C(=O)Cn3nccn3)C2)C1	1837566708	HPJBYJKFKXIYOI-DKLCPLSMSA-N	416.438	-0.553	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)CCCNC)C2)C1	1839174710	SMLNOSLAROCJMA-FQEVSTJZSA-N	411.499	-0.048	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H]3CNC(=O)C3)C2)C1	1839176181	ALLBQOLSJAQLOV-MGPUTAFESA-N	423.466	-0.912	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cnc(Cl)nc3)C2)C1	1840039932	DKTFWPKSKCVTIG-QGZVFWFLSA-N	408.798	-0.712	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCOC[C@@]3(CN(C(=O)CCn4cncn4)CCO3)C2)c1	1840358569	PKFPGLIBCWPKHP-LJQANCHMSA-N	413.438	-0.362	30	20	HBED	
Cn1cc(C#N)c(=O)n(CC(=O)NCC(=O)Nc2ccccc2Br)c1=O	11265233	AJFICHIEMKDYSR-UHFFFAOYSA-N	420.223	-0.064	30	20	HBED	
CC(C)NS(=O)(=O)NCCNC(=O)N1C[C@@H](C#N)[C@]2(C1)C(=O)Nc1ccccc12	429192438	RHWFUMYIUWRJFJ-ACJLOTCBSA-N	420.495	-0.126	30	20	HBED	
Cn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccc([N+](=O)[O-])cc2F)c1=O	477188240	NZFFPUWURFAMCA-UHFFFAOYSA-N	418.406	-0.144	30	20	HBED	
CC[C@@H](NC(=O)[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCOCC1	482831701	YJVGLICFFGYNHI-XJKSGUPXSA-N	408.480	-0.021	30	20	HBED	
CC(C)NC(=O)C(=O)N1CCN(CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)CC1	540340653	PFZPVSBIEJHOFQ-QGZVFWFLSA-N	406.531	-0.652	30	20	HBED	
C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC1CCC2(CC1)NC(=O)NC2=O	557710111	VTSPMSVLUALREH-YCTMXLSVSA-N	419.463	-0.138	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2nc3cc(C)ccc3n2C)CC1	566033524	XPRBTYKLMIRYEU-UHFFFAOYSA-N	412.494	-0.056	30	20	HBED	
CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)C(=O)NC1CCN(CC#N)CC1)CC2	610377962	PXSFVAVQOPDBNZ-UHFFFAOYSA-N	419.507	-0.022	30	20	HBED	
C[C@H](CC(=O)NCCCn1cc(CO)nn1)/N=C1/NS(=O)(=O)c2ccccc21	811598695	ZSAOBGNGHAVGJI-GFCCVEGCSA-N	406.468	-0.206	30	20	HBED	
C#CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCC[C@@H]2C(N)=O)cc1	811833142	OFPAAMXADKMQEM-OAHLLOKOSA-N	407.448	-0.379	30	20	HBED	
C#CC(=O)N1CCO[C@]2(CCN(C(=O)c3nc4c(=O)[nH]c5ccccc5n4n3)C2)C1	1778057525	ZASIJDHPPOEXDR-HXUWFJFHSA-N	406.402	-0.353	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@]2(CCN(C(=O)c3nccnc3C(N)=O)C2)C1	1779872899	HGVCTSNLPDBGDI-YJYMSZOUSA-N	403.439	-0.390	30	20	HBED	
C#CCO[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CSCC(=O)OC)C[C@@H]21	1784477520	GBFXTIASBAVNIE-VGWMRTNUSA-N	412.508	-0.089	30	20	HBED	
C[C@H](NC(=O)c1cnccn1)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CCC#N)[C@H]2C1	1786704367	LNRBGNMVPTXYMQ-JKQORVJESA-N	414.466	-0.122	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)N1C[C@H]2C[C@H]2C1	1797627304	REUABPFMVUSHCY-GCDDVVDISA-N	416.522	-0.225	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3C[C@@H]4COC[C@H](C3)[C@@H]4NC(=O)[C@H]3CNC(=O)C3)c2c1	1800526540	UDGXSVLPONSJST-ZUMXRPEOSA-N	422.445	-0.226	30	20	HBED	
O=C(C#CC1CC1)N1CCO[C@@]2(COCCN(C(=O)CCN3CCOC3=O)C2)C1	1831213668	SXPZONPKDISPBD-HXUWFJFHSA-N	405.451	-0.302	30	20	HBED	
C=CCO[C@H](C)C(=O)N1CCO[C@@]2(COCCN(C(=O)C[C@H](NC)C(=O)O)C2)C1	1831424351	HXOLQPASCZRUBA-ZRGWGRIASA-N	413.471	-0.903	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)C[C@H](NC)C(=O)O)C2)C1	1832451760	LLOCDSRAVKMRBN-KSSFIOAISA-N	415.512	-0.575	30	20	HBED	
CNC(=O)CC(=O)NC1CCN(C2CCN(C(=O)C(C)(C)NCCC#N)CC2)CC1	1833438071	NZVRPJORGNRFCV-UHFFFAOYSA-N	420.558	-0.024	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)CCc3cnn(C)c3)CCO2)C1	1835986071	KEKSJOJDMSXMJX-DYESRHJHSA-N	418.494	-0.153	30	20	HBED	
C=CCOCCCC(=O)N1CCOC[C@@]2(C1)CN(C(=O)Cn1ccnn1)CCO2	1836205861	JXPKOBKDBPDSDB-LJQANCHMSA-N	407.471	-0.283	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1	1837212408	BKEQEVYQLJKSIH-AUUYWEPGSA-N	424.454	-0.799	30	20	HBED	
C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cc3n(n1)CCCN(C)C3)CCO2	1839622779	UHSBKMGPERIFMG-HXUWFJFHSA-N	401.467	-0.578	30	20	HBED	
C#CCCCC(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1CCCS1(=O)=O)CCO2	1839785267	MADYJYCBICHQIZ-LPHOPBHVSA-N	412.508	-0.177	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3c(F)ccc(O)c3F)C2)C1	1840043535	DZNJIHXMHMKRRF-LJQANCHMSA-N	424.356	-0.172	30	20	HBED	
N#CCCC(=O)N1CC2(CCCN2C(=O)[C@H]2CSCN2C(=O)[C@@H]2CCC(=O)N2)C1	1845873718	BJVPVNHXNLZPER-UONOGXRCSA-N	419.507	-0.326	30	20	HBED	
N#Cc1ccc(Cn2cnc(NC(=O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)n2)cc1	438724397	OSEIYSYCQPRIAN-KRWDZBQOSA-N	417.429	0.349	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccnn2C[C@H]2CCOC2)CC1	446733540	FKDPOGJKSXQJSQ-OAHLLOKOSA-N	404.471	-0.696	30	20	HBED	
C[C@H](CNC(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O)S(C)(=O)=O	517254594	ZTBIARSAKPLYCV-IUODEOHRSA-N	406.464	-0.675	30	20	HBED	
N#CC(C(=O)NC1CC1)=c1sc(=Cc2cc(F)cc(Cl)c2)c(=O)n1CC(N)=O	548275884	RYPBDYLZHQOMHF-UHFFFAOYSA-N	420.853	-0.031	30	20	HBED	
COc1cccc(C=c2sc(=C(C#N)C(=O)[C@@H]3CCOC3)n(CC(N)=O)c2=O)c1	548289987	DTQAEMRMHCNHKW-CYBMUJFWSA-N	413.455	-0.488	30	20	HBED	
C[C@@H](CN1CCOCC1)NC(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	559781973	ZSFBDAQXKWAKKI-MAUKXSAKSA-N	413.478	-0.388	30	20	HBED	
CN(C)S(=O)(=O)N1CCN(CN2CC(=O)N(Cc3ccc(C#N)cc3)C2=O)CC1	726584651	IFNKITWQYNLOAP-UHFFFAOYSA-N	420.495	-0.296	30	20	HBED	
C=CCn1c(=C(C#N)C(=O)NCCCOC)sc(=Cc2cnn(CC)c2)c1=O	732562015	YIVSDHYASAZVSL-UHFFFAOYSA-N	401.492	-0.032	30	20	HBED	
CCCNC(=O)C(C#N)=c1sc(=Cc2cnn(CC)c2)c(=O)n1CC(=O)N(C)C	732562452	ARMKMERPKQIQCA-UHFFFAOYSA-N	416.507	-0.756	30	20	HBED	
CCS(=O)(=O)NCCS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C#N	757898720	QENJVFKXDWJPTM-GFCCVEGCSA-N	410.518	-0.300	30	20	HBED	
C#CCNC(=O)[C@H](C)OC(=O)/C=C(/Br)C(=O)O[C@H](C)C(=O)NCC#C	764574000	GESYAYXYNACIDL-OTLCKXBVSA-N	413.224	-0.373	30	20	HBED	
CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)N=C2C[C@@H](C)ON2)c(O)nc1=O	765384268	NXPWJTSFZKCMQT-LLVKDONJSA-N	424.458	-0.061	30	20	HBED	
C[C@@H](C#N)Oc1ccccc1NC(=O)C(=O)NCCN1CCN(S(C)(=O)=O)CC1	780057325	ROKBLRAEKDWVMU-AWEZNQCLSA-N	423.495	-0.391	30	20	HBED	
Cn1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1	785676097	PRFCEUMZOZDPAA-UHFFFAOYSA-N	417.447	-0.018	30	20	HBED	
CCOC(=O)CON=C(C(=O)Nc1ccnn1[C@H]1CCS(=O)(=O)C1)c1cc[nH]n1	789985249	BDOYDUIXPVIFGI-NSHDSACASA-N	424.439	-0.112	30	20	HBED	
COCCN(C(=O)CN1CCN(c2ccc(C#N)nc2)CC1)[C@H]1CCS(=O)(=O)C1	801552930	KIGMQQQKWWQGST-SFHVURJKSA-N	421.523	-0.263	30	20	HBED	
C#C[C@H](NC(=O)C(=O)N1CCN([C@@H](C)C(=O)NC2CCCC2)CC1)[C@H]1CCCO1	809309633	OBNTVDBBYUZNLW-RYQLBKOJSA-N	404.511	-0.125	30	20	HBED	
C[C@H](OC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)C(=O)Nc1ccccc1C#N	825370151	MWFYWSLQKNKSQK-NSHDSACASA-N	410.390	-0.124	30	20	HBED	
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(CCC#N)CC2)c1	1648963290	UMNGMBRMYZEARR-UHFFFAOYSA-N	409.512	-0.063	30	20	HBED	
Cc1cnn(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCO[C@H](C#N)C2)c1	1707705700	IZMBLSJFYZYPPD-UONOGXRCSA-N	408.488	-0.178	30	20	HBED	
C=C[C@H](O)C(C)(C)C(=O)N1CC[C@@]2(CN(C(=O)[C@@H](O)NC(=O)OCC)CCO2)C1	1778971508	KQVZKSDPKHDIQJ-IQUTYRLHSA-N	413.471	-0.546	30	20	HBED	
CCS(=O)(=O)CC(=O)N1CCO[C@]2(CCN(C(=O)/C=N/N3CCCCC3)C2)C1	1779015583	ZSLBUXCMCOAKBP-LPGQDOADSA-N	414.528	-0.277	30	20	HBED	
C#CCCCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)CN3C(=O)CNC3=O)[C@H]2C1	1784953896	MAXDSJLEFBSUBF-JYJNAYRXSA-N	404.467	-0.289	30	20	HBED	
O=C(O)C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3ccc4c(c3)CC(=O)N4)[C@H]2C1	1788263811	WJNXSWDDLAZKBI-QRTARXTBSA-N	411.414	-0.138	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)C[C@@H]1NC(=O)NC1=O)C2	1792563295	VVLCTKUPETTYBB-HPXGFHFLSA-N	403.439	-0.919	30	20	HBED	
C#CCO[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)COC(=O)C(F)(F)F	1797652586	FKKFVYPBUODOJH-FMSGJZPZSA-N	406.357	-0.280	30	20	HBED	
O=C(C#CC1(O)CCCCC1)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CNC(=O)C1)C2	1797783772	IUJDHRJFTCSLFQ-OAFZBRQQSA-N	403.479	-0.589	30	20	HBED	
CCOC(=O)N[C@H](O)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C/N=C/c1ccco1	1797837640	AHTRQHXPKZOBEE-XNCPJDGVSA-N	422.438	-0.647	30	20	HBED	
C#CCO[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@@H](O)c3ccco3)CCO2)C1	1829812908	FKFYNDVIRRCCPH-SYNHAJSKSA-N	406.435	-0.192	30	20	HBED	
CCC(=O)N[C@H](C)C(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(C#N)c[nH]3)C2)C1	1831189322	YTLCXODLJXMYQJ-JLTOFOAXSA-N	417.466	-0.129	30	20	HBED	
C=CCSCC(=O)N1CCO[C@]2(COCCN(C(=O)CN3C(=O)C=CC3=O)C2)C1	1832462374	JLCZOQRGHUCGKA-IBGZPJMESA-N	423.491	-0.713	30	20	HBED	
O=C(O)C#CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cnccc1Cl)CCO2	1837780346	CSCCITCUZZARLV-GOSISDBHSA-N	407.810	-0.107	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCO[C@]2(COCCN(C(=O)c3[nH]nnc3C)C2)C1	1839174481	FJVPAPYLNOLIQQ-LJQANCHMSA-N	421.454	-0.307	30	20	HBED	
C=CCC(F)(F)C(=O)N1CCOC[C@@]2(CN(C(=O)[C@H]3CNC(=O)C3)CCO2)C1	1839871460	IYKVWTGVSLMDRZ-CXAGYDPISA-N	401.410	-0.210	30	20	HBED	
N#CC1(C(=O)N2CCOC[C@]3(CN(C(=O)CSCC(=O)O)CCO3)C2)CCC1	1840194442	OFFUQTNXFZZKAT-SFHVURJKSA-N	411.480	-0.046	30	20	HBED	
C[C@@H](C(=O)N1CCO[C@]2(COCCN(C(=O)C3(C#N)CCC3)C2)C1)n1cncn1	1840421938	IUWLWEZUXKIKDU-HNAYVOBHSA-N	402.455	-0.011	30	20	HBED	
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)Nc1cccc(-n2cnnn2)c1	465416236	JTNOGKIYUQFDQL-ZDUSSCGKSA-N	418.421	0.000	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2cccc(N3C(=O)COCC3=O)c2)C1=O	477660019	AFNPLKXHSYSPLS-UHFFFAOYSA-N	400.347	-0.508	30	20	HBED	
CCOC(=O)C=c1sc(=Cc2ccc(C#N)s2)c(=O)n1CC(=O)NCCOC	484456100	HRQZUYWWGOQHBF-UHFFFAOYSA-N	421.500	-0.222	30	20	HBED	
C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc(Cn3ccnc3)cc2)CC1	550871109	WILUYSUQARFIBP-UHFFFAOYSA-N	424.505	-0.006	30	20	HBED	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCCN3C(=O)CNC3=O)CC2)cc1	609536656	QMMBMNKNPVXDOL-UHFFFAOYSA-N	419.463	-0.277	30	20	HBED	
Cc1nc(=NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)n(-c2ccc(C#N)cc2)[nH]1	611466400	PLGIARXTWLVHMW-UHFFFAOYSA-N	401.408	-0.933	30	20	HBED	
C#CCNC(=O)C1CCN(CC(=O)N2CCc3cc(S(N)(=O)=O)ccc32)CC1	747819963	DTDLOWLMZZZPES-UHFFFAOYSA-N	404.492	-0.316	30	20	HBED	
N#Cc1c(N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)cccc1S(N)(=O)=O	755020664	UXKBENHZHBPEFO-CYBMUJFWSA-N	414.509	-0.164	30	20	HBED	
C=CCNS(=O)(=O)c1cc(C(=O)N2CC(n3cc(C(N)=O)nn3)C2)ccc1F	779551257	YHSUSYKDGPXADN-UHFFFAOYSA-N	408.415	-0.323	30	20	HBED	
C=CCS(=O)(=O)CCNC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](C)O	783619016	ZCQAAUVRAYSDFS-ZFWWWQNUSA-N	404.510	-0.260	30	20	HBED	
C#CCOCCNC(=O)C(=O)Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1	785164972	PVCZIDRVSGISNF-UHFFFAOYSA-N	415.494	-0.399	30	20	HBED	
C#CCN=c1nc(N2CCC(O)(COC)CC2)[nH]c(N2CCC(O)(COC)CC2)n1	804577589	FAYRVCRSLQJTHE-UHFFFAOYSA-N	420.514	-0.706	30	20	HBED	
N#C[C@@H](C(=O)[C@H]1CCCN(C(=O)c2ccncc2)C1)C(=O)N1CCS(=O)(=O)CC1	1122406237	HQNGHZUUPOLZLI-HOTGVXAUSA-N	418.475	-0.100	30	20	HBED	
CC(C)(C#N)C(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)CN(CCO)CCO)C1	1781836054	NPMCWYRJTROPCM-OXQOHEQNSA-N	410.515	-0.663	30	20	HBED	
N#Cc1ccccc1OCC(=O)N1CCO[C@@]2(CCN(C(=O)[C@H]3CNC(=O)C3)C2)C1	1783166943	MUIQZWHMALOWKO-IERDGZPVSA-N	412.446	-0.097	30	20	HBED	
N#CC1(C(=O)N2CC[C@]3(CN(C(=O)CN4CCS(=O)(=O)CC4)CCO3)C2)CCC1	1785362561	HJLBKMZRLBWDHD-IBGZPJMESA-N	424.523	-0.759	30	20	HBED	
N#Cc1ccc2[nH]nc(C(=O)N3CCO[C@]4(CCN(C(=O)CNC(N)=O)C4)C3)c2c1	1785629967	LDRFWRJCTIOGAQ-IBGZPJMESA-N	411.422	-0.454	30	20	HBED	
C#CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)COCCOCCOCCOC)[C@H]2C1	1791143000	IEVIJJCBHMQRLY-BZSNNMDCSA-N	412.483	-0.705	30	20	HBED	
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)/C=N/N1CCCCC1)C2)c1ccc(O)nn1	1794565905	JTQAUWFGLOSDIB-YLAUDWTASA-N	402.455	-0.143	30	20	HBED	
C[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)[C@H]1SC(=N)NC1=O	1796430475	WNHMCHZFVVALNA-ZNSALQAWSA-N	400.526	-0.303	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cn2cccnc2n1	1797384676	AHWQYJXPDRUUTD-KQLJBOCNSA-N	424.461	-0.209	30	20	HBED	
Nc1n[nH]c(CCC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)/C=N/N2CCCCC2)C3)n1	1797624941	LNMMKLOSONNBOL-YMFONKGGSA-N	418.502	-0.619	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@H](C)N1C[C@@H]2C[C@H]2C1	1797627305	REUABPFMVUSHCY-NWABUSODSA-N	416.522	-0.225	30	20	HBED	
CN1C(=O)CC[C@H]1C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)/C=N/O[C@H]1CCCCO1	1797815698	VUCITVFKBCEFCQ-HBIUGXTPSA-N	422.482	-0.274	30	20	HBED	
C=CCNC(=O)/C=C\C(=O)N1CCO[C@]2(COCCN(C(=O)[C@@H](O)C(C)(C)C)C2)C1	1829762274	CCGYZDQJYGGPFU-BGNPZWQASA-N	423.510	-0.292	30	20	HBED	
O=C(O)C#CC(=O)N1CCCC[C@@H]1C1CCN(C(=O)[C@H](O)N2CCOCC2)CC1	1831671519	QOLIKBLKRZWLIE-UZLBHIALSA-N	407.467	-0.655	30	20	HBED	
COc1ccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)s1	1833425966	UEZHZQJNOKLNGM-GOSISDBHSA-N	408.432	-0.085	30	20	HBED	
Cn1ccc(=O)cc1C(=O)NC1CCN(C2CCN(C(=O)C#CC(=O)O)CC2)CC1	1836110318	FBGICKNQNVEUIA-UHFFFAOYSA-N	414.462	-0.342	30	20	HBED	
N#Cc1ccc(F)c(C(=O)N2CCO[C@]3(COCCN(C(=O)CNC(N)=O)C3)C2)c1	1839422556	BINCICSYVFLTOO-IBGZPJMESA-N	419.413	-0.564	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(O)ccc3O)C2)C1	1840043780	UNCHXZARVOBEHU-IBGZPJMESA-N	404.375	-0.744	30	20	HBED	
Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1N	27095556	RWGATPOSSVMARM-UHFFFAOYSA-N	421.508	-0.203	30	20	HBED	
C=C(C)[C@H]1OCC[C@@H]1CNC(=O)C(=O)Nc1cnn(CC(=O)N2CCOCC2)c1	437044532	XIILIYXYKUVWOW-RHSMWYFYSA-N	405.455	-0.222	30	20	HBED	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN([C@@H](C)C(=O)N3CCCC3)CC2)C1=O	446452245	BOJHWFFCVDHBPG-AWEZNQCLSA-N	405.455	-0.882	30	20	HBED	
COc1ncc(NC(=O)C(=O)N(CCC#N)CCN2CCOCC2)cc1C(N)=O	446527295	BJWKYZIKGALODL-UHFFFAOYSA-N	404.427	-0.798	30	20	HBED	
Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1C[C@H](C)S(=O)(=O)[C@H](C)C1	555056390	FAQNVNBJPNQOSR-BETUJISGSA-N	416.463	0.420	30	20	HBED	
C=CCN1CC[C@H](N(C)C(=O)C(=O)NCc2ccnc(N3CCN(C)CC3)c2)C1=O	559684622	WMQYQDRJBBBSAV-KRWDZBQOSA-N	414.510	-0.305	30	20	HBED	
C[C@@H]1CN(C(=O)Cn2cc(NC(=O)C(=O)N3CC[C@](F)(C#N)C3)cn2)C[C@@H](C)O1	615633888	ZRNLZAMHHDUBHE-VFVRVIDISA-N	406.418	-0.078	30	20	HBED	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCS(N)(=O)=O)nnc12	615671825	FWOZACHHWCVFLI-UHFFFAOYSA-N	422.492	-0.273	30	20	HBED	
C#CCNC(=O)CN1CCN(C(=O)CCNS(=O)(=O)c2ccccc2F)CC1	728534660	RXDNTMNAQDQWJV-UHFFFAOYSA-N	410.471	-0.612	30	20	HBED	
CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCCC(=O)NC(N)=O	758584175	JXMNEORGODFHIS-LBPRGKRZSA-N	409.468	-0.159	30	20	HBED	
C#C[C@H](NCC(=O)N(CCOC)c1c(O)nc(=O)n(CC(C)C)c1N)[C@H]1CCCO1	775793127	VJQAICAQOCZKLK-LSDHHAIUSA-N	421.498	-0.063	30	20	HBED	
C#CCNC(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c1ccc(N2CCCC2=O)cc1	857763413	JQUYBIZARZUUSX-CYBMUJFWSA-N	407.448	-0.227	30	20	HBED	
N#Cc1cccnc1NCCNC(=O)C(=O)Nc1ccc(N2CCNC(=O)C2)nc1	918270840	YCDMZWJYVNNULO-UHFFFAOYSA-N	408.422	-0.549	30	20	HBED	
CN(CCCc1[nH]nc(N)c1C#N)CC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	1319760735	TYTFNAIGPUNWFE-CQSZACIVSA-N	423.543	-0.941	30	20	HBED	
CCn1nccc1C=c1sc(=C(C#N)C(=O)[C@@H]2CCCOC2)n(CC(N)=O)c1=O	1321539720	APIYUFTZXDIUNE-GFCCVEGCSA-N	415.475	-0.890	30	20	HBED	
CCOC(=O)[C@@H]1CN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC12COC2	1558225328	GHRTVVPGNVVDOO-HNNXBMFYSA-N	407.448	-0.125	30	20	HBED	
CCN(CC)CCN(C(=O)Cn1cc(C#N)c(O)nc1=O)[C@H]1CCS(=O)(=O)C1	1636550515	YKSBUBFOZRZIMJ-AWEZNQCLSA-N	411.484	-0.822	30	20	HBED	
C[C@H](C(=O)N1CCO[C@]2(CCN(C(=O)C#CC3(O)CCCCC3)C2)C1)n1cnnn1	1779068811	HPQMSHGVZYGIMN-UZLBHIALSA-N	416.482	-0.237	30	20	HBED	
C=CCSCC(=O)N1CCO[C@@]2(CCN(C(=O)c3nccnc3C(N)=O)C2)C1	1779874332	YNRXDCXSVAVPFT-SFHVURJKSA-N	405.480	-0.062	30	20	HBED	
C#CC(=O)N1CC[C@@]2(C1)CN(C(=O)[C@H](CC(=O)OC)NC(=O)OC(C)(C)C)CCO2	1783055966	HTDCBTNAPUAQRJ-VBKZILBWSA-N	423.466	-0.094	30	20	HBED	
CN(C)C(=O)c1cccc(C(=O)N2CCO[C@]3(CCN(C(=O)C#CC(=O)O)C3)C2)c1	1783568347	VCRVDNQJVHCKOO-NRFANRHFSA-N	413.430	-0.080	30	20	HBED	
CC(C)=NO[C@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)CC[C@H](N)C(N)=O)C[C@@H]21	1789955279	HPSJDGJXRSJWRC-YXMSTPNBSA-N	411.503	-0.640	30	20	HBED	
O=C(Cn1nccn1)NC[C@@H]1OC[C@@H]2CCN(C(=O)/C=N/O[C@H]3CCCCO3)C[C@@H]21	1789970406	VLRQONXPNIANLM-HDVOYPAYSA-N	420.470	-0.213	30	20	HBED	
C=CCOCCCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)C[C@@H]1NC(=O)NC1=O	1793941526	NLGUSJWREPOPMY-LOUJCGABSA-N	408.455	-0.843	30	20	HBED	
CC(=O)N1CCN(CC(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)C(C)(C)C#N)C3)CC1	1797303063	CNEJAOQUGNPEBV-ALXJQNPVSA-N	405.499	-0.710	30	20	HBED	
O=C(O)C#CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cnncc1C(=O)O)CC2	1825667854	YYVBNIBUBRIGNL-QMMMGPOBSA-N	415.387	-0.055	30	20	HBED	
CC(C)(C#N)C(=O)N1CCO[C@]2(COCCN(C(=O)c3nccnc3C(N)=O)C2)C1	1830059447	COGMUMALMXTXFL-IBGZPJMESA-N	416.438	-0.805	30	20	HBED	
Cc1nn(C)c(C(=O)N2CCO[C@]3(COCCN(C(=O)C#CC(=O)O)C3)C2)c1F	1833709087	PKHAFWSFFIFHCZ-SFHVURJKSA-N	408.386	-0.974	30	20	HBED	
N#CCC(=O)N1CCO[C@]2(COCCN(C(=O)Cn3cccc([N+](=O)[O-])c3=O)C2)C1	1834767720	WGBPBTYMFOBZPA-GOSISDBHSA-N	419.394	-0.873	30	20	HBED	
C=C(CC(=O)OCC)C(=O)N1CCOC[C@]2(C1)CN(C(=O)[C@@H]1C=CCN1)CCO2	1836479742	PGVVJKJNSAZNKG-JXFKEZNVSA-N	407.467	-0.520	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@]2(COCCN(C(=O)Cc3cnc[nH]3)C2)C1	1837396658	ICCCGUCUXMSXMY-UZLBHIALSA-N	406.483	-0.018	30	20	HBED	
C=C[C@@H](O)C(C)(C)C(=O)N1CCO[C@@]2(COCCN(C(=O)Cn3cncn3)C2)C1	1837397871	XGFYGQYFXFQLMV-DNVCBOLYSA-N	407.471	-0.692	30	20	HBED	
C[C@H](NC=O)C(=O)N1CCOC[C@]2(CN(C(=O)C/N=C/c3ccco3)CCO2)C1	1837566874	QVDFEZTVMCYDBD-INSONKCGSA-N	406.439	-0.711	30	20	HBED	
CN1CC(C(=O)N2CCOC[C@@]3(CN(C(=O)C/N=C/c4ccco4)CCO3)C2)C1	1837567378	HPYZMQYUGPZXQI-SWHKHVPSSA-N	404.467	-0.284	30	20	HBED	
N#Cc1c[nH]c(C(=O)N2CCO[C@@]3(COCCN(C(=O)CN4CCOCC4)C3)C2)c1	1838734975	QUEGYVFQPJTEKT-HXUWFJFHSA-N	417.466	-0.711	30	20	HBED	
CC(C)[C@H](S)C(=O)N1CCOC[C@]2(CN(C(=O)[C@@H]3C[C@H](O)CN3)CCO2)C1	1839076941	XBAFFXOXRVWTIC-XSWJXKHESA-N	401.529	-0.880	30	20	HBED	
CC(C)(NCCC#N)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)[C@@]1(C)CCCN1)CCO2	1839120858	FLPHWYROQIJZGO-NHCUHLMSSA-N	421.542	-0.133	30	20	HBED	
CC[C@H](C(=O)N1CCOC[C@@]2(CN(C(=O)C#CC(=O)O)CCO2)C1)N(CC)CC	1840040154	QQKKDNXMXDRWMB-OXQOHEQNSA-N	409.483	-0.349	30	20	HBED	
O=C(O)C#CC(=O)N1CCO[C@]2(COCCN(C(=O)c3cc(Cl)cnc3O)C2)C1	1840040533	PVAPQENDGDYUDO-GOSISDBHSA-N	423.809	-0.401	30	20	HBED