smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=CCn1c(=O)c(C(=O)O)c(NC(=O)CCl)c2cccnc21	26376766	VFMHEZGYWQVUBJ-UHFFFAOYSA-N	321.720	1.458	50	1	DDGF	
CCOC(=O)C1=C(C)NC(N)=C(C#N)[C@H]1c1ccccc1OC	35079624	XRBVXWMBYGTYCR-OAHLLOKOSA-N	313.357	1.913	50	1	DDGF	
O=C(COc1cccc2cccnc12)NN/C=C1\C=CC=CC1=O	15973908	FGQHMBGGVXAVFT-SDNWHVSQSA-N	321.336	1.813	50	3	DDGF	
O=C(O)CC(=O)O[C@]12CCCC[C@@H]1[C@@H]1CCCC[C@]1(O)OO2	253633703	LPNWONUSPYMVNJ-JLUCKKNBSA-N	314.334	1.731	50	1	DDGF	
NC(=O)N/N=C\c1ccc(S(=O)(=O)c2ccccc2)cc1	40488801	KQYMQCVTWCHXPR-YBEGLDIGSA-N	303.343	1.522	50	1	DDGF	
CC1=C(C#N)[C@@]23C(=O)c4ccccc4C(=O)C2=C(O)C=C[C@@]3(O)N1	31909679	XIZVUURPFTWHRB-ROUUACIJSA-N	320.304	1.523	50	1	DDGF	
O=C1C=CC(=CNNC(=O)/C(=C/c2ccccc2)CCO)C=C1	13122008	AWFHHQGZLZSPMQ-FOWTUZBSSA-N	310.353	1.652	50	3	DDGF	
O=C(NN1C(=O)[C@H](Cl)[C@@H]1c1ccccc1O)c1ccncc1	103295204	ORYBEPNLTKQSOR-OLZOCXBDSA-N	317.732	1.623	50	1	DDGF	
C/C(=N\NC(=O)CSc1nnnn1C)c1ccc(Cl)cc1	95563837	YGUPFZBPPCSVNW-RIYZIHGNSA-N	324.797	1.496	50	1	DDGF	
N#CC1=C(N)Nc2nc(O)nc(O)c2[C@@H]1c1ccc(F)c(F)c1	1772624843	XTKYBBOJWYZSPG-SECBINFHSA-N	317.255	1.417	50	1	DDGF	
NNC(=O)c1ccc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c2c1	586905937	GWALKPMUXDZMLV-UHFFFAOYSA-N	322.280	1.144	50	1	DDGF	
C=C1C(=O)O[C@@H]2CC(C=O)=CCCC(COC(C)=O)=C[C@@H](O)[C@H]12	2356691227	BYCPFZFTIITTGD-OAGGEKHMSA-N	320.341	1.244	50	1	DDGF	
CC(=O)C1=C(O)/C(=C(\O)Nc2ccccc2O)C(=O)OC1=O	169336574	CMHFBMDLQDIJNH-ZRDIBKRKSA-N	305.242	1.058	50	1	DDGF	
COc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1O	95808271	RXAIGCQKTQMFPJ-MHWRWJLKSA-N	323.349	1.307	50	1	DDGF	
C[C@](O)(CBr)C(=O)Nc1ccc([N+](=O)[O-])cc1	13608986	BSKMGONMEBLBEJ-JTQLQIEISA-N	303.112	1.679	50	1	DDGF	
N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1CCCOC1	1857534539	YQUZHVFIMWTUKR-ONNFQVAWSA-N	319.273	1.119	50	1	DDGF	
CO[C@H]1C[C@H](NC(=O)N(CCCl)N=O)[C@@H](OC)[C@@H](C)O1	26378527	IESPLVVSEPQBSU-RGOKHQFPSA-N	309.750	1.083	50	1	DDGF	
COc1cccc(/C=N/NC(=O)c2cccc(O)c2O)c1OC	28966893	FLPVERSDPHATIC-RQZCQDPDSA-N	316.313	1.879	50	1	DDGF	
Cc1ccc(NNC(=O)[C@@H](O)[C@H](N)CCc2ccccc2)cc1	27995995	SCHUZMBDNYLXEL-SJORKVTESA-N	313.401	1.759	50	1	DDGF	
C[C@@H]1CC[C@H]2[C@]3(CO3)[C@@H](OO)O[C@@H]3O[C@@]4(C)CC[C@H]1[C@@]23OO4	43834183	DPKUFYMNZYKEAS-DSSXTABUSA-N	314.334	1.817	50	1	DDGF	
O=P(O)(O)Cc1cccc([C@@H](Cl)P(=O)(O)O)c1	27559767	AAZRCONGYIMLLT-QMMMGPOBSA-N	300.571	1.779	50	1	DDGF	
COc1ccc(C(=O)NCCSSCCN(C)C)cn1	621477701	VKYIAIVZDKLLOW-UHFFFAOYSA-N	315.464	1.763	50	1	DDGF	
BrC/C=C\c1nc2ccc(-n3cnnn3)cc2[nH]1	586974227	SXQFQHZXNKXWPU-UPHRSURJSA-N	305.139	1.947	50	1	DDGF	
O=C(N/N=C/c1ccncc1)c1c[nH]c2c(F)cccc2c1=O	653873536	VPIGYGUPHVKLCD-DNTJNYDQSA-N	310.288	1.826	50	1	DDGF	
COc1cccc(/C=N/NC(=O)Nc2nnc(S)s2)c1	28863620	UYHORNAFBURWKB-WUXMJOGZSA-N	309.376	1.991	50	1	DDGF	
O=C(NN1C(=O)[C@@H](Cl)[C@@H]1c1ccccc1O)c1ccncc1	103295200	ORYBEPNLTKQSOR-STQMWFEESA-N	317.732	1.623	50	1	DDGF	
CN(C)CCSSCCCNC(=O)c1cnccn1	618010022	OFHFFKDWMRVARC-UHFFFAOYSA-N	300.453	1.540	50	1	DDGF	
COC(=O)[C@]1([C@@H](Cl)C(C)=O)NCCc2ccc(F)c(C)c21	962369981	CIAUKCPWFJOEGY-ZFWWWQNUSA-N	313.756	1.845	50	1	DDGF	
Cn1c(=O)c2c(Cl)cccc2c(=O)n1CCBr	169350375	GIVRUYATIDNFOC-UHFFFAOYSA-N	317.570	1.749	50	1	DDGF	
NNC(=O)c1cccc(-n2nc3cc2Oc2ccc(F)cc2-3)n1	587875989	XEXVNXBQFKYKGY-UHFFFAOYSA-N	311.276	1.783	50	1	DDGF	
O=C(O)CC(=O)O[C@@]12CCCC[C@H]1[C@@H]1CCCC[C@@]1(O)OO2	169314505	LPNWONUSPYMVNJ-UOVKNHIHSA-N	314.334	1.731	50	1	DDGF	
CC(=O)c1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1	40845481	ICTATBHUOIZGJG-RQZCQDPDSA-N	324.296	1.428	50	1	DDGF	
CCc1ccccc1NC(=O)c1nc2cc(C(=O)NN)ccc2[nH]1	587240391	CZYBZIWSQLEYLA-UHFFFAOYSA-N	323.356	1.981	50	1	DDGF	
C[C@@H]1CC[C@H]2[C@](C)(O)[C@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	299818443	VJDPYLVAPKKBFT-KYLVNKGKSA-N	300.351	1.302	50	1	DDGF	
O=C1C=CC(Br)=C/C1=C\NNC(=O)c1ccncc1	13125078	OYNPRPKPJRCXDR-CSKARUKUSA-N	320.146	1.618	50	3	DDGF	
C/C=C(\C=O)[C@@H](CC=O)CC(=O)OCCc1ccc(O)c(O)c1	15217446	XLPXUPOZUYGVPD-AGIOQNCLSA-N	320.341	1.924	50	1	DDGF	endogenous,in-man
COc1cc(O)c2c(=O)oc(C[C@@H](Cl)CO)cc2c1O	1857633360	YQDKBMBOGVESDO-ZCFIWIBFSA-N	300.694	1.355	50	1	DDGF	
CC[C@]1(C(=O)OC(C)=O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587439089	JFXBRHNGFLGUBH-BZNIZROVSA-N	304.298	1.681	50	1	DDGF	
COc1cc2c3c(c1)O[C@@]1(C=NN(C)C(=O)[C@H]1Cl)[C@@H](C2)C3=O	587418965	FNDGOAFJAHJNIM-RJIBLYRGSA-N	320.732	1.247	50	1	DDGF	
OB(O)c1cc(F)cc([C@@H]2NCCc3cc(Cl)ccc32)c1	963391013	OPRDWYBADLUKSJ-HNNXBMFYSA-N	305.545	1.394	50	1	DDGF	
O=C(NNCc1ccc(O)c(O)c1O)c1ccc(Cl)cc1	1772636088	MVFAMXYJQFIRHC-UHFFFAOYSA-N	308.721	1.891	50	1	DDGF	
COC1=C/C(=C/NNC(=O)CCN2CCCCC2)C=CC1=O	13122656	QQQYLLOBABNYHL-OUKQBFOZSA-N	305.378	1.036	50	3	DDGF	
O=CC1=CCC[C@H](C(=O)O)[C@@]2(C1)Oc1ccc(O)cc1C2=O	2356335115	TWZIYFUINRYVHC-MLGOLLRUSA-N	302.282	1.716	50	1	DDGF	
COc1cccc(-n2cc(/C=N/NC(=O)c3ccncc3)nn2)c1	72181636	MQLQUNJEAHCFNA-VCHYOVAHSA-N	322.328	1.435	50	1	DDGF	
Cc1ccc(CCc2nc3ccc(C(=O)NN)cc3[nH]2)cc1N	587249731	FFGBUQFMYMJMFA-UHFFFAOYSA-N	309.373	1.842	50	1	DDGF	
O=C(CBr)NCCc1nc2cc(F)cc(F)c2[nH]1	586970479	BOEWGILCTIYVPH-UHFFFAOYSA-N	318.121	1.895	50	1	DDGF	
N=C(N)NCCOC(=O)c1cc2cc(CCl)ccc2oc1=O	40556668	UMYMOQPIWBCKBE-UHFFFAOYSA-N	323.736	1.172	50	1	DDGF	
CN(C)CCSSCCNC(=O)c1ccnc(O)c1	621477693	UTLZPTYIZVOGGD-UHFFFAOYSA-N	301.437	1.460	50	1	DDGF	
Cc1ccccc1C(=O)NNC(=O)c1cc(N)cc([N+](=O)[O-])c1	982369	UVQMRSHLNGQPPD-UHFFFAOYSA-N	314.301	1.560	50	3	DDGF	
COC(=O)Cc1n[nH]c2c1[C@H]([C@H]1C=CCCC1)C(C#N)=C(N)O2	4010283	AWRPSJDSMLJPIV-TVQRCGJNSA-N	314.345	1.651	50	3	DDGF	
O=NN(CC[S@@](=O)CCCl)C(=O)NC1CCCCC1	5133637	NAWRBSFXUOCDCQ-LJQANCHMSA-N	309.819	2.000	50	1	DDGF	
CC(=O)CC[C@@H]1[C@H](C)C(=O)O[C@@H]1C1=C(C)[C@@H](O)[C@H](Cl)C1=O	2356287720	OQUNSGUJYODOLY-RNJCWHCYSA-N	314.765	1.401	50	1	DDGF	
Cn1cncc1/C=N/NC(=O)c1sc2ncccc2c1N	71318797	GSEFAKUWSTVTHM-UBKPWBPPSA-N	300.347	1.376	50	1	DDGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H](Cl)C(=O)N(C)C)O2	587373641	RTYIXDYOEYRUCK-HIFRSBDPSA-N	310.781	1.997	50	1	DDGF	
CC(NNC(=O)CSc1nnc(C)s1)=C1C=CC(=O)C=C1	13122849	VLCFZNZWGBETEU-UHFFFAOYSA-N	322.415	1.529	50	3	DDGF	
O=C(Cc1ccc(O)c(F)c1)N/N=C1\C(=O)Nc2ccccc21	72182474	JZOXLQKNLBWLOO-UHFFFAOYSA-N	313.288	1.546	50	1	DDGF	
Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1ccc(F)cc1F	96927655	ZDPGCGBQMBLIMI-YAXRCOADSA-N	323.259	1.528	50	1	DDGF	
O=NN(CCCl)C(=O)N1CCC[C@@H]1C(=O)NCCCl	28234983	CIOYJHSJDUVBHF-MRVPVSSYSA-N	311.169	1.148	50	1	DDGF	
O=C(N/N=C/c1cccnc1)c1c[nH]c2c(F)cccc2c1=O	653873441	NYXKYVBJLXRIRN-DNTJNYDQSA-N	310.288	1.826	50	1	DDGF	
CC(C)(NC(=O)CCl)c1nc2ccc([C@H](N)N=O)cc2[nH]1	587009803	UHIMSDULWCYJEH-LLVKDONJSA-N	309.757	1.877	50	1	DDGF	
C=C1C(=O)O[C@@H]2CC(C=O)=CCCC(COC(C)=O)=C[C@H](O)[C@@H]12	2356691225	BYCPFZFTIITTGD-ARFHVFGLSA-N	320.341	1.244	50	1	DDGF	
Cc1cc2c(cc1F)[C@](C)(c1ccc(B(O)O)c(F)c1)NCC2	962378901	VKCLNRIFNSXGJN-KRWDZBQOSA-N	317.144	1.362	50	1	DDGF	
CC(=O)C1=C(O)/C(=C(\C)Nc2cc(N)cc(O)c2)C(=O)OC1=O	169320173	VZZRUEACQUHLAX-WDZFZDKYSA-N	318.285	1.145	50	1	DDGF	
O=C1C(NCCBr)=C(Cl)C(=O)c2ncccc21	102041335	WNYGAGWKHXUWAY-UHFFFAOYSA-N	315.554	1.896	50	1	DDGF	
OB(O)c1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1	221593610	SESKZHLGRYOBRC-UHFFFAOYSA-N	317.516	1.846	50	1	DDGF	
O=C(CBr)NCCc1nc2cc3cn[nH]c3cc2[nH]1	586970760	GDCPZXVVEALBEF-UHFFFAOYSA-N	322.166	1.493	50	1	DDGF	
NNC(=O)c1[nH]c2ccccc2c1S(=O)(=O)c1ccccc1	3654260	LCJUKYVHSZUBCO-UHFFFAOYSA-N	315.354	1.604	50	1	DDGF	
CCCC(CCC)C(=O)NNc1ccc(S(N)(=O)=O)cc1	13471977	OZPWDUIJGGSBIP-UHFFFAOYSA-N	313.423	1.994	50	1	DDGF	
CC(=O)Nc1ccc(C[C@H](CO)NC(=O)C(Cl)Cl)cc1	238731737	URCUQLLCFILFEO-LLVKDONJSA-N	319.188	1.468	50	1	DDGF	
O=C(O)c1cccc2c1CCN[C@]2(CCl)c1cnc(O)[nH]1	963136055	XLYWXOKREJJXCP-AWEZNQCLSA-N	307.737	1.442	50	1	DDGF	
CCCCNC(=O)N/N=C/c1c(-c2ccccc2)no[n+]1[O-]	29566665	FINDVRVBWBAQGG-MHWRWJLKSA-N	303.322	1.408	50	1	DDGF	
NNC(=O)c1ccc2nc(C(F)(F)c3ccccn3)[nH]c2c1	587089951	JPBRTVTVUGHQRK-UHFFFAOYSA-N	303.272	1.702	50	1	DDGF	
C=C(C=O)[C@@H]1CC[C@@H](C(=O)OC)[C@@H]1C(=O)c1cc(O)ccc1O	2356728818	VOSMLEIXNQUDNH-YWPYICTPSA-N	318.325	1.851	50	1	DDGF	
COC(=O)/C(C#N)=C1\SCC(=O)N1c1cccc(Cl)n1	1857649717	CVWLCOPWSHEOSU-XFFZJAGNSA-N	309.734	1.723	50	1	DDGF	
NNC(=O)c1ccc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c2c1	586900286	BEWRPZSTJOIYPY-IUODEOHRSA-N	308.341	1.735	50	1	DDGF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C=O)C[C@@H](OC(C)=O)[C@H]12	2356655374	CTVPLMAZKHJHEI-ZJIFWQFVSA-N	320.341	1.242	50	1	DDGF	
CN1C(=O)C[C@@](CCNC(=O)CCl)(c2ccccc2)C1=O	169316445	CHMQZRGNOJHGFG-HNNXBMFYSA-N	308.765	1.058	50	1	DDGF	
CC(=O)C1=C(O)/C(=C(\O)Nc2ccc(O)cc2)C(=O)OC1=O	169336579	CSLVKRXOZJCRPQ-ZRDIBKRKSA-N	305.242	1.058	50	1	DDGF	
C[C@@H]1C2=C[C@@H]3[C@H](C[C@]2(C)CC[C@@H]1O)OC(=O)[C@@]3(O)CCl	2356766922	ICYIFIDGGPYODD-SOBMSCLTSA-N	300.782	1.625	50	1	DDGF	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(/C=O)C[C@H](OC(C)=O)[C@H]12	238771898	CTVPLMAZKHJHEI-GFPPDGNESA-N	320.341	1.242	50	1	DDGF	
Cc1cc(O)nc(NN2[C@H](Cl)C(=O)[C@H]2c2cccc(O)c2)n1	263597227	GNCILFLYAWIQGW-YPMHNXCESA-N	320.736	1.714	50	1	DDGF	
NNC(=O)CCN1C(=O)c2ccccc2N[C@@H]1c1ccccc1	473134179	GLVFDUUGWHVGPR-INIZCTEOSA-N	310.357	1.633	50	1	DDGF	
COc1cc2c3c(c1)O[C@@]1(COC(CCl)=CC1=O)[C@@H](C2)C3=O	587422056	OZLCFJOLPCCGKB-ZBEGNZNMSA-N	320.728	1.903	50	1	DDGF	
O=C(N/N=C/c1ccncc1)c1cc2c(cc1[N+](=O)[O-])OCO2	28821129	DEPMJGJQZSZJTH-FRKPEAEDSA-N	314.257	1.482	50	1	DDGF	
COC(=O)/N=c1/[nH]c2ccc(S(=O)(=O)SC)cc2[nH]1	5888194	USCXPGPCIBBSHN-UHFFFAOYSA-N	301.349	1.215	50	1	DDGF	
C[C@@H](O)CCO[P@](=O)(N(CCCl)CCCl)N1CC1	1865733	MAKFSABVWJGETN-MLCYQJTMSA-N	319.169	1.977	50	1	DDGF	
CC1=C(C#N)[C@]23C(=O)c4ccccc4C(=O)C2=C(O)C=C[C@@]3(O)N1	31909681	XIZVUURPFTWHRB-ZWKOTPCHSA-N	320.304	1.523	50	1	DDGF	
N#CC1=C(N)[C@H]2[C@H](C=C1N)Oc1ccc(O)cc1[C@@H]2C(C#N)C#N	101004833	NTCOGEPYVAXZND-JYJNAYRXSA-N	319.324	1.109	50	1	DDGF	
CCCCNC(=O)N/N=C/c1c(C)n(O)c2ccccc2[n+]1=O	377428785	BLKZORZNYUBKOA-LICLKQGHSA-O	318.357	1.535	50	1	DDGF	
COc1ccc(OC)c(/C=N/NC(=O)Cc2c(O)n[nH]c2C)c1	17747787	ACXDJFMSMTTWML-LZYBPNLTSA-N	318.333	1.134	50	1	DDGF	
COc1ccc(Cc2nc3ccc(C(=O)NN)cc3[nH]2)c(F)c1	587148406	GGEQPINRQGBSFC-UHFFFAOYSA-N	314.320	1.905	50	1	DDGF	
CC(C)[C@@H](N)C(=O)NNc1nncc(-c2ccc(Cl)cc2)n1	169315103	OBTFEKYCWABBFN-GFCCVEGCSA-N	320.784	1.618	50	1	DDGF	
COC(=O)C[C@]1([C@H](C)Cl)C[C@@H](C)[C@@](C)(OC(C)=O)C(=O)O1	238788306	FNWKAYFYQBCPBY-VQSQSKOLSA-N	320.769	1.820	50	1	DDGF	
O=C(/C=C1/Nc2ccccc2NC1=O)N/N=C/c1ccccn1	1857609273	NGQGRWQQUCRXQM-FCJXZZIYSA-N	307.313	1.480	50	1	DDGF	
NNC(=O)c1ccc2nc(CS(=O)(=O)C3CCCC3)[nH]c2c1	586924252	NEZMSGWIDYAWAJ-UHFFFAOYSA-N	322.390	1.024	50	1	DDGF	
O=NN(CCCl)C(=O)N1CCC[C@H]1C(=O)NCCCl	28234979	CIOYJHSJDUVBHF-QMMMGPOBSA-N	311.169	1.148	50	1	DDGF	
NNC(=O)c1ccc2[nH]c(C3=Cc4cccc(O)c4OC3)nc2c1	586907952	LDBHOQGWRBRTHU-UHFFFAOYSA-N	322.324	1.805	50	1	DDGF	
O=C(NNc1ncnc2sccc12)c1cc(O)ccc1O	1772656317	RVKBPOJAGSJBIE-UHFFFAOYSA-N	302.315	1.859	50	1	DDGF	
CN(C)CCOc1ccc(C(=O)N/N=C/c2ccccn2)cc1	1772605997	HWFZYEJYQMSUSS-CPNJWEJPSA-N	312.373	1.786	50	1	DDGF	
CC1=C(c2ccc3nc([C@H](N)CCl)[nH]c3c2)NNC(=O)C1	587010938	OQMHMFFABZFXKY-SECBINFHSA-N	305.769	1.557	50	1	DDGF	
O=C(CN1CCCc2ccccc21)NN/C=C1\C=CC=CC1=O	13120361	UZSOCBLOGAZYFS-NTCAYCPXSA-N	309.369	1.639	50	3	DDGF	
O=C(NN1C(=O)[C@H](Cl)[C@@H]1c1ccc(O)cc1)c1ccncc1	103296860	YOQAUCNUQLHOPP-OLZOCXBDSA-N	317.732	1.623	50	1	DDGF	
C[N+](C)(C)CC(=O)N/N=C\c1cccc2cc3cccnc3nc12	27706517	UEZFDXXSVZEFHJ-JAIQZWGSSA-O	322.392	1.939	50	1	DDGF	
N#C/C(=C\N1CCNC1=S)C(=O)Nc1ccc(Cl)cc1	40405734	CDILIMMIJNEAEZ-CMDGGOBGSA-N	306.778	1.876	50	1	DDGF	
NNC(=O)c1ccc2[nH]c(C=NOCc3ccccc3)nc2c1	587190024	IQGZFCXKUDWXPL-UHFFFAOYSA-N	309.329	1.717	50	1	DDGF	
O=C(Nc1cccc(B(O)O)c1)c1cccc(C(F)(F)F)c1	169879898	XFZCXHSVRLXGAO-UHFFFAOYSA-N	309.052	1.638	50	1	DDGF	
Cc1c(C(=O)N/N=C/c2ccco2)[n+]([O-])cn1Cc1ccccc1	96922809	IMBKKVNIDPBDIJ-VCHYOVAHSA-N	324.340	1.835	50	1	DDGF	
CN(Cc1ccccc1)C(=O)CN(C#N)NC(=O)OC(C)(C)C	299835712	LHJKRUYOLRIDGD-UHFFFAOYSA-N	318.377	1.868	50	1	DDGF	
CC(=O)n1cc(NNC(=O)c2cc[n+]([O-])cc2)c2ccccc21	653708681	OVDSPMHRPXWUJQ-UHFFFAOYSA-N	310.313	1.692	50	1	DDGF	
O=C(NNC(=S)NC(=O)c1ccccc1)c1ccc(F)cc1	1857607821	CTBBUJAYQKQBKC-UHFFFAOYSA-N	317.345	1.775	50	1	DDGF	
COc1cc(OC)cc(C(=O)N/N=C/c2ccc(C(=O)O)o2)c1	13442481	RUWSMWMQFRGPQL-LZYBPNLTSA-N	318.285	1.759	50	1	DDGF	
O=C(CBr)NCCc1nc2cc(F)cnc2[nH]1	586971642	VDIDYMOERXEBBB-UHFFFAOYSA-N	301.119	1.151	50	1	DDGF	
CC(=O)C1=C(O)/C(=C(\C)Nc2ccccc2N)C(=O)OC1=O	142346177	GCGRNROOTUSLMI-XFFZJAGNSA-N	302.286	1.439	50	1	DDGF	
Cc1nc2ccccc2n1CC(=O)NNC(=O)Cc1ccccc1	653834557	PQEIJBAFFMEGPU-UHFFFAOYSA-N	322.368	1.735	50	1	DDGF	
O=C(CNC1CCCCCCCCC1)N1CCC[C@H]1B(O)O	170068355	SWAHNRUQLSQRJA-HNNXBMFYSA-N	310.247	1.472	50	1	DDGF	
NNC(=O)c1ccc2[nH]c(C(=O)CCc3ccccc3)nc2c1	587953860	VGLOJQZQHBFCMP-UHFFFAOYSA-N	308.341	1.982	50	1	DDGF	
O=C(N/N=C/[c-]1cc([N+](=O)[O-])ccc1=O)c1cccc2cc[nH]c12	169689409	UENYLXGJTVVNND-GIJQJNRQSA-N	323.288	1.919	50	1	DDGF	
C[C@@H]1CC[C@@H]2[C@@]3(CO3)[C@@H](OO)O[C@@H]3O[C@@]4(C)CC[C@H]1[C@]32OO4	43834009	DPKUFYMNZYKEAS-FMFSELDHSA-N	314.334	1.817	50	1	DDGF	
CCN1N=C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@@H](Cl)C1=O	587381727	KJVUSRACSXZLJI-ZFWWWQNUSA-N	321.764	1.737	50	1	DDGF	
O=c1oc(C[C@@H](O)C(Cl)Cl)cc2cc(O)cc(O)c12	148004932	OOPPUAGCTAYOTR-SECBINFHSA-N	305.113	1.911	50	1	DDGF	
Cn1nnnc1SCC(=O)N/N=C/c1ccc(Cl)cc1	95562548	LZODAGHAZSRUSI-AWNIVKPZSA-N	310.770	1.106	50	1	DDGF	
NNC(=O)c1ccc2nc(-c3cc(N)cc(C(=O)O)c3)[nH]c2c1	587249996	VWUQMDAWUFRHQF-UHFFFAOYSA-N	311.301	1.114	50	1	DDGF	
Cc1c[nH]c2ncnc(N3CC[C@@](N)(CNC(=O)Cl)C3)c12	53296919	ORWBSTVTJQRZPZ-CYBMUJFWSA-N	308.773	1.122	50	1	DDGF	
C/C(Cn1nnc([N+](=O)[O-])n1)=N/NC(=O)c1cccc(Cl)c1	13111311	CYYZSGYEAZJPDJ-QPEQYQDCSA-N	323.700	1.041	50	1	DDGF	
CCOC(=O)[C@H](Cl)[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587417293	LAYIDXDUODHNMG-IUPBHXKESA-N	310.733	1.982	50	1	DDGF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)CC(=O)NN	587870885	USHOVLRSQAZANP-UHFFFAOYSA-N	306.297	1.108	50	1	DDGF	
O=C(N/N=C/c1cccnc1)c1cc2ccc(O)cc2oc1=O	1857629951	DSAOPUOEJKRPCS-GIJQJNRQSA-N	309.281	1.658	50	1	DDGF	
NNC(=O)c1ccc2nc(CCCCBr)[nH]c2c1	586972166	JFBNGWQGFCWBIU-UHFFFAOYSA-N	311.183	1.884	50	1	DDGF	
NNC(=O)c1ccc2nc(C3(c4ccccc4O)CC3)[nH]c2c1	586896339	AYWAFYWVGALWLB-UHFFFAOYSA-N	308.341	1.952	50	1	DDGF	
Cn1c(=O)c2cccc(Cl)c2c(=O)n1CCBr	169350377	NCOZQMPYENDGMB-UHFFFAOYSA-N	317.570	1.749	50	1	DDGF	
N#CC1=C(N)[C@@H]2[C@H](C=C1N)Oc1ccc(O)cc1[C@@H]2C(C#N)C#N	101004839	NTCOGEPYVAXZND-HRCADAONSA-N	319.324	1.109	50	1	DDGF	
COc1ccc([C@@H]2C[C@@H]2C(=O)NNC(=O)c2ccncc2)cc1	49070793	SRZCSOQITFVKFA-GJZGRUSLSA-N	311.341	1.655	50	1	DDGF	
CN(C)c1ccc(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)o1	1029401	UUEOYLHPWXEMAE-VEJKBTLKSA-N	315.329	1.636	50	3	DDGF	
N#CC1=C(N)[C@@H]2[C@@H](C=C1N)Oc1ccc(O)cc1[C@@H]2C(C#N)C#N	169345248	NTCOGEPYVAXZND-OWCLPIDISA-N	319.324	1.109	50	1	DDGF	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)CCl)cc1	26668378	FYVAGIMTCLFTRI-GFCCVEGCSA-N	301.795	1.956	50	1	DDGF	
NNC(=O)c1ccc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c2c1	586900284	BEWRPZSTJOIYPY-DOMZBBRYSA-N	308.341	1.735	50	1	DDGF	
CCN1C(=O)/C(=N\NC(=O)[C@@H](O)c2ccccc2)c2ccccc21	100543048	ZMPWDQUOQNEZQD-JQSQVVPISA-N	323.352	1.607	50	3	DDGF	
Cn1nc2ccc3nccc(NCCNCCCl)c3c2n1	1633297	FBWBJXMBMWSEFU-UHFFFAOYSA-N	304.785	1.757	50	1	DDGF	
C[C@@H]1CC[C@@H]2[C@H](C1)[C@H](Cl)[C@H](O)[C@](C)(O)[C@]2(C)C(=O)CCO	2356655016	TYDYWVPUCGBINT-KNCYRMTQSA-N	318.841	1.730	50	1	DDGF	
Cc1nonc1CC(=O)N/N=C/c1c(Cl)nc2sccn12	82053202	JVPHZYCEWPOISA-WLRTZDKTSA-N	324.753	1.433	50	1	DDGF	
NNC(=O)c1ccc2nc(-c3cc(N)nc4ccccc34)[nH]c2c1	587254479	VEHJWVDBMPFDPN-UHFFFAOYSA-N	318.340	1.964	50	1	DDGF	
COc1cccc(CCc2nc3ccc(C(=O)NN)cc3[nH]2)c1	587932329	WNUCXVZJKBQUEK-UHFFFAOYSA-N	310.357	1.960	50	1	DDGF	
C#CCn1cc(C(=O)NN)c(=O)c2ccc(C(F)(F)F)cc21	96934448	VRSNSUBWRIYOHC-UHFFFAOYSA-N	309.247	1.257	50	1	DDGF	
COC(=O)c1cccc2nc(C(C)(C)NC(=O)CCl)[nH]c12	587009344	AQLDZFQDGLIRMX-UHFFFAOYSA-N	309.753	1.940	50	1	DDGF	
COc1cccc(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c1	72178371	FZXJNRUJCQBYAR-UHFFFAOYSA-N	309.325	1.710	50	1	DDGF	
NNC(=O)c1ccc2nc([C@@H]3COc4ccccc4O3)[nH]c2c1	586918580	PHYULEORBIUAGS-AWEZNQCLSA-N	310.313	1.679	50	1	DDGF	
CC1=NN(CC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)C(=O)CC1	103220245	KYVYBNDZQRKJLC-OVCLIPMQSA-N	317.305	1.043	50	1	DDGF	
CS(=O)(=O)c1cccc(/C=N/NC(=O)c2ccccc2)c1	1772592704	SBENXAVBZZSCKO-LFIBNONCSA-N	302.355	1.854	50	1	DDGF	
Cc1cc(CC(=O)NCCCSSCCN(C)C)on1	618010189	RXQSLQREZTWWQR-UHFFFAOYSA-N	317.480	1.975	50	1	DDGF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(C=O)C[C@H](O)[C@@H]12	2356634689	JUPBOGOLFJPVQW-ARFHVFGLSA-N	320.341	1.244	50	1	DDGF	
O=C1CCC(=O)N1OC(=O)C1(SSc2ccccn2)CC1	43361994	SNHNJMCMFOBFLA-UHFFFAOYSA-N	324.383	1.962	50	1	DDGF	
CC1(C)C=C(CSSC[C@H](N)C(=O)O)C(C)(C)N1O	263621293	YOCSTFQBYVJGAS-VIFPVBQESA-N	306.453	1.968	50	1	DDGF	in-vitro
O=C(CBr)NCCc1nc2nc(Cl)c[nH]c-2n1	586970654	DMJLEOBYUROZPH-UHFFFAOYSA-N	318.562	1.012	50	1	DDGF	
CC(=O)C1=C(O)/C(=C(/C)Nc2ccc(O)c(N)c2)C(=O)OC1=O	5132398	AMSURBYAJYQBRZ-IZZDOVSWSA-N	318.285	1.145	50	1	DDGF	
O=C1C[C@H]2O[C@H]([C@@H](Br)c3ccccc3)[C@H](O)[C@H]2O1	169664663	FYFYGMLIMLCEBI-YBPUZQHNSA-N	313.147	1.566	50	1	DDGF	
C=C(NNC(=O)CC#N)[C@@]1(C)NCCc2c1sc(C)c2C	963014961	WHFNXYHBOYVTSH-OAHLLOKOSA-N	304.419	1.774	50	1	DDGF	
C[C@H]1[C@@H]2CC[C@@]3(C)OO[C@@]24[C@@H](C[C@H]1O)[C@@H](C)[C@@H](O)O[C@@H]4O3	653697671	MXSKGEUEDCUZJE-BQXPVWSWSA-N	300.351	1.158	50	1	DDGF	
C[C@@H](NC(=O)c1ccccc1)C(=O)NNC=C1C=CC(=O)C=C1	13120072	BAAXAOASCLXFSZ-GFCCVEGCSA-N	311.341	1.005	50	3	DDGF	
COc1cc(/C=C\c2cccc(B(O)O)c2)cc(OC)c1OC	220118417	FTHHKKKEPVPNOA-FPLPWBNLSA-N	314.146	1.563	50	1	DDGF	
CC(=O)Nc1ccc(C[C@@H](CO)NC(=O)C(Cl)Cl)cc1	2356521362	URCUQLLCFILFEO-NSHDSACASA-N	319.188	1.468	50	1	DDGF	
O=C(NN/C=N\c1ccc(C(=O)O)c(O)c1)c1ccncc1	28648351	HKCGCJVEXDQUOU-UHFFFAOYSA-N	300.274	1.080	50	1	DDGF	
O=C1NC(=O)N(Cc2csc(-c3ccccn3)n2)C[C@@H]1Cl	618014254	ONTBGTXFVFPJTE-VIFPVBQESA-N	322.777	1.864	50	1	DDGF	
Cc1ccsc1C(=O)NNC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2	13132827	KYUFSQOANSYQJK-ZDCRXTMVSA-N	320.370	1.340	50	1	DDGF	
C[C@@]12OC(=O)[C@]1([C@@H](O)Cc1ccccc1)NC(=O)[C@@H]2CCCl	103239058	HRTPTHJSXUCSAM-APYUEPQZSA-N	323.776	1.019	50	1	DDGF	
CN1C(=O)C[C@](CCNC(=O)CCl)(c2ccccc2)C1=O	169316446	CHMQZRGNOJHGFG-OAHLLOKOSA-N	308.765	1.058	50	1	DDGF	
O=C(N/N=C\c1coc2ccccc2c1=O)c1cc(O)cc(O)c1	33309662	ZWYZYQKDQCGSOT-LSCVHKIXSA-N	324.292	1.968	50	1	DDGF	
CC(C)C[C@H](NC(=O)c1cc(Cc2ccccc2)on1)B(O)O	1857560764	WHPQDURAMKOYCN-HNNXBMFYSA-N	316.166	1.422	50	1	DDGF	
CCc1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1	96928458	OWZHBKIDNQAGQX-LICLKQGHSA-N	310.313	1.788	50	1	DDGF	
O=C1c2nc3nc(O)nc(O)c3cc2CC[C@@H]1Br	587365065	AOZGPJVDHYRKJN-LURJTMIESA-N	310.107	1.328	50	1	DDGF	
CCCCC1=C(C(=O)N2CCOCC2)C2(OCCO2)[C@H]1Cl	1860370	QMYSHIMJYRDCNI-ZDUSSCGKSA-N	315.797	1.696	50	1	DDGF	
N#CC1=C(N)Oc2c(ccc(N)c2N)[C@H]1c1cccc(C#N)c1	38153960	LXAQQBUJQPOAHP-CQSZACIVSA-N	303.325	1.941	50	1	DDGF	
NNC(=O)c1ccc2[nH]c(-c3ccc(NC(N)=O)cc3)nc2c1	587243472	MIHRSNYPRGLGNN-UHFFFAOYSA-N	310.317	1.324	50	1	DDGF	
COC1=CC=C/C(=C\NNC(=O)CCc2c(C)n[nH]c2C)C1=O	13126291	UFOCLNAYCBGHAY-FMIVXFBMSA-N	316.361	1.133	50	3	DDGF	
CN1CCC2(CC1)[C@@H]1CN(C)CCC1=C(C#N)C(=N)C2(C#N)C#N	169688636	LLFIOXMSZMHWSB-OAHLLOKOSA-N	322.416	1.537	50	1	DDGF	
CCOC(=O)c1ccc(C(=O)NNC(=O)[C@@H]2CC=CCC2)cc1	998272	ZWIWMAJVTNCIFU-GFCCVEGCSA-N	316.357	1.981	50	3	DDGF	
Cc1nc(NC(=S)Nc2ccccc2)sc1C(=O)NN	103242844	KRNVWYZZDCOBSJ-UHFFFAOYSA-N	307.404	1.864	50	1	DDGF	
CCn1ncc(/C=N\NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1C	13111706	DDYBEBHEMNAVGT-SXGWCWSVSA-N	315.333	1.812	50	3	DDGF	
O=C(NN=c1[nH]c2ccccc2n2cnnc12)Nc1ccccc1	1857766517	CVQYVOQNUKBPDU-UHFFFAOYSA-N	319.328	1.848	50	1	DDGF	
CCOC(=O)[C@@H](Cl)[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587417295	LAYIDXDUODHNMG-LQJRIPTKSA-N	310.733	1.982	50	1	DDGF	
O=C(O)CC(=O)O[C@]12CCCC[C@H]1[C@@H]1CCCC[C@@]1(O)OO2	43226406	LPNWONUSPYMVNJ-AZHAFVHUSA-N	314.334	1.731	50	1	DDGF	
Cc1nc(C)c(Cc2nc3ccc(C(=O)NN)cc3[nH]2)s1	587012038	LPKHPBRDNQGAGA-UHFFFAOYSA-N	301.375	1.831	50	1	DDGF	
CC(=O)Nc1cccc(NCC(=O)N/N=C/c2ccncc2)c1	201287985	DBOJIDIDWAEJBX-VXLYETTFSA-N	311.345	1.602	50	1	DDGF	
CC[C@@]1([C@H](Cl)C(=O)OC)NCCc2c(C(=O)O)cccc21	963136810	GRDLSALEHJMXIC-IUODEOHRSA-N	311.765	1.916	50	1	DDGF	
O=C1C[C@@H]2[C@@H](Cl)C[C@H](O1)[C@H]2/C=N/NC(=O)c1ccncc1	1857606999	QVGKTZJUGMVELS-JRPQIHPYSA-N	307.737	1.356	50	1	DDGF	
Cc1cc(C(=O)N/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)n[nH]1	136032763	AQHGKOVHWKQVIE-RQZCQDPDSA-N	324.344	1.269	50	1	DDGF	
CCCNC1=C(C#N)C(N)=C[C@@H]2Oc3cc(O)c(O)cc3C[C@H]12	101013221	HWSBIXAAGOEEGX-QFYYESIMSA-N	313.357	1.651	50	1	DDGF	
CN(C)c1ccc(/C=N\NC(=O)[C@H]2COc3ccccc3O2)o1	15973785	UUEOYLHPWXEMAE-KDVQLTRESA-N	315.329	1.636	50	1	DDGF	
O=C(CCl)N[C@H](Cc1ccco1)C(=O)Nc1nccs1	35995235	WUDHHZVZBFSTJW-SECBINFHSA-N	313.766	1.641	50	1	DDGF	
C[C@H](O)CCO[P@](=O)(N(CCCl)CCCl)N1CC1	1865732	MAKFSABVWJGETN-XTZNXHDOSA-N	319.169	1.977	50	1	DDGF	
NNC(=O)c1ccc2nc([C@H]3Cc4cc(F)ccc4O3)[nH]c2c1	587175262	WTUTWPYWEBGXHC-CQSZACIVSA-N	312.304	1.982	50	1	DDGF	
Cn1nnnc1SCC(=O)N/N=C/c1cccc(Cl)c1	95563402	KURBWQJVYCEGKA-AWNIVKPZSA-N	310.770	1.106	50	1	DDGF	
NS(=O)(=O)c1ccc(-n2cc(CCCCl)nn2)cc1	299827519	GDEIKYLBOPJGOR-UHFFFAOYSA-N	300.771	1.086	50	1	DDGF	
CC[C@]1([C@@H](Cl)C(=O)OC)NCCc2c(C(=O)O)cccc21	963136812	GRDLSALEHJMXIC-WFASDCNBSA-N	311.765	1.916	50	1	DDGF	
CC(C)[C@@H](NC(=O)CCl)c1ccc2c(O)nc(O)nc2n1	587366949	RPSMRVWGCYLJFU-SNVBAGLBSA-N	310.741	1.488	50	1	DDGF	
C=C(NNC(=O)CC#N)[C@]1(C)NCCc2c1sc(C)c2C	963014959	WHFNXYHBOYVTSH-HNNXBMFYSA-N	304.419	1.774	50	1	DDGF	
COc1ccc(Cl)cc1C#Cc1c(C(=O)NN)nn(C)c1C	587902880	RFTISQHDMXCUAO-UHFFFAOYSA-N	318.764	1.394	50	1	DDGF	
CC#CC#CC=C1O[C@]2(OC=C[C@@H]2OC(C)=O)[C@H](O)[C@H]1Cl	2356512179	OMTKEJWBQVTEHK-XQLPTFJDSA-N	308.717	1.067	50	1	DDGF	
N#C/C(=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1cnccn1	1857585514	WXIXAFBERWKIEX-WQLSENKSSA-N	300.230	1.746	50	1	DDGF	
NS(=O)(=O)c1cccc2nc(/C=C/CBr)[nH]c12	586972756	AXWWEBKXRZAOJU-GORDUTHDSA-N	316.180	1.618	50	1	DDGF	
O=C(N/N=C/c1ccccc1[N+](=O)[O-])Nc1nnc(S)s1	28863637	KQYJIZZQXLAIES-VZUCSPMQSA-N	324.347	1.891	50	1	DDGF	
C[C@@H]1CC[C@H]2[C@]3(CO3)[C@@H](OO)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	43834193	DPKUFYMNZYKEAS-ZBGYZUQOSA-N	314.334	1.817	50	1	DDGF	
CC(C)=CC=C1C[C@@H]2O[C@H](C(C)(C)O)C[C@]2(O)[C@H](Cl)[C@@H]1O	2356461181	XLJUPGGTLAFLOF-ZHMBSYLPSA-N	316.825	1.911	50	1	DDGF	
O=C(NNC(=S)Nc1ccccc1[N+](=O)[O-])c1ccncc1	103239987	QWPVIAIXXJQZRR-UHFFFAOYSA-N	317.330	1.621	50	1	DDGF	
CNC(=O)c1cccc(NCC(=O)N/N=C/c2ccncc2)c1	34893278	KYWXYKMZNMJBMK-KEBDBYFISA-N	311.345	1.003	50	1	DDGF	
COc1cc(/C=N/NC(=O)CCCCCC(=O)NO)ccc1O	95808273	MTYYVDLIWCIWLW-MHWRWJLKSA-N	323.349	1.307	50	1	DDGF	
COC(=O)Cc1n[nH]c2c1[C@@H]([C@@H]1C=CCCC1)C(C#N)=C(N)O2	4010284	AWRPSJDSMLJPIV-RNCFNFMXSA-N	314.345	1.651	50	3	DDGF	
NNC(=O)c1ccc2nc(CCOc3ccc(C=O)cc3)[nH]c2c1	587566537	RVDCGMCXJJWADM-UHFFFAOYSA-N	324.340	1.600	50	1	DDGF	
COc1cc2c3c(c1)O[C@]1(C=C(CCl)OCC1=O)[C@@H](C2)C3=O	587420253	HHTJNFPGJKTDPO-MEDUHNTESA-N	320.728	1.903	50	1	DDGF	
CCOc1n[nH]c(-c2nc3ccc(C(=O)NN)cc3[nH]2)c1Cl	587064991	JLDXFPPJCJHFLK-UHFFFAOYSA-N	320.740	1.609	50	1	DDGF	
CC(C)(NC(=O)CCl)c1nc2cc(C#N)c(C#N)cc2[nH]1	587009526	JRURJRXAQNAOCQ-UHFFFAOYSA-N	301.737	1.896	50	1	DDGF	
C=C1C[C@H](O)[C@@H]2[C@H](OC(=O)[C@]2(O)CCl)[C@@H]2C(C)=C(O)C[C@@H]12	2356329017	PTDXNVRQLVXJTB-FQOLXDEPSA-N	314.765	1.287	50	1	DDGF	
CN1C(=O)[C@@H](CCNC(=O)CCl)[C@@](C)(c2ccccc2)C1=O	169332925	MEKFUKJSKGPLJA-MLGOLLRUSA-N	322.792	1.304	50	1	DDGF	
CN(C)CCSSCCNC(=O)Cc1ccc(O)cc1	618008297	XJWZMROPZUFPLO-UHFFFAOYSA-N	314.476	1.994	50	1	DDGF	
Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)NN)c[nH]c3c12	103168784	USTZCGHHDMROEV-UHFFFAOYSA-N	302.721	1.642	50	1	DDGF	
COc1cc(/C=C\c2ccc(OC)c(B(O)O)c2)cc(OC)c1	299827597	GPUDHHPCRLCYSN-PLNGDYQASA-N	314.146	1.563	50	1	DDGF	
Cc1ccsc1C(=O)NNC(=O)[C@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)O	102599021	KYUFSQOANSYQJK-ZNSHCXBVSA-N	320.370	1.340	50	1	DDGF	
CCOC(=O)c1ccc(/N=N/N(C)C(=O)[C@H](C)NC(C)=O)cc1	40414332	FGGFRFLMLKEUQW-ZRQYBVSLSA-N	320.349	1.845	50	1	DDGF	
CC(C)=CC=C1C[C@@H]2O[C@H](C(C)(C)O)C[C@]2(O)[C@H](Cl)[C@H]1O	2356461178	XLJUPGGTLAFLOF-GRYWWWGRSA-N	316.825	1.911	50	1	DDGF	
NC(=O)c1cccc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c12	586906097	JCPLRRXKFDQQHU-UHFFFAOYSA-N	307.265	1.639	50	1	DDGF	
NNC(=O)c1ccc2nc(-c3cccc(NC(N)=O)c3)[nH]c2c1	587242692	XOEUVXGHMVUWEH-UHFFFAOYSA-N	310.317	1.324	50	1	DDGF	
N#Cc1ccc(/C=N/NC(=O)c2cccc(C(=O)NO)c2)cc1	95808821	MHCPECCJCAEAIA-VCHYOVAHSA-N	308.297	1.441	50	1	DDGF	
COc1ccc2nc(CCNC(=O)CBr)[nH]c2c1	586970766	GGOABROIJGMXEO-UHFFFAOYSA-N	312.167	1.625	50	1	DDGF	
CCOCCOC(=O)/C(C#N)=C(/C)NCc1ccc(OC)nc1	38259815	DEMBGCZRKZHOBV-OWBHPGMISA-N	319.361	1.557	50	1	DDGF	
NNC(=O)c1ccc2nc(-c3c(N)cccc3C(=O)O)[nH]c2c1	587248393	OTKYLQGAMYSNFC-UHFFFAOYSA-N	311.301	1.114	50	1	DDGF	
C[C@@H]1OC2(CCN(C)CC2)C/C1=N\NC(=O)Cc1ccccc1	26508227	REYLQISQFCAFLZ-XZKWLNOSSA-N	315.417	1.975	50	1	DDGF	
CC(=O)C1=C(O)/C(=C(\C)Nc2cc(O)ccc2N)C(=O)OC1=O	169320194	CVGYPPHLTNXEEL-WDZFZDKYSA-N	318.285	1.145	50	1	DDGF	
O=C(CCCc1ccccc1)NNCc1ccc(O)c(O)c1O	1772583838	NTCICMNOGGQAPU-UHFFFAOYSA-N	316.357	1.947	50	1	DDGF	
O=C(NNc1nc2ccccc2n2cccc12)[C@@H]1CSCN1	28640425	LTVHQECMBXTGFA-NSHDSACASA-N	313.386	1.593	50	1	DDGF	
C[C@H](CS)C(=O)N[C@H](B(O)O)c1ccc2ccccc2c1	1857552690	IQMDPFNHBHCYOR-YGRLFVJLSA-N	303.192	1.575	50	1	DDGF	
CN(C)CCSSCCCNC(=O)c1cn(C)cn1	618009292	ASYQVBYBKWEKRY-UHFFFAOYSA-N	302.469	1.483	50	1	DDGF	
CCc1c(C)nc(-c2ccc(NC(=O)CCl)cn2)[nH]c1=O	64527379	JSCOYNFBLDNTGM-UHFFFAOYSA-N	306.753	1.880	50	1	DDGF	
CC(=O)O[C@H]1C=C(C=O)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@@H]12	15053848	UKLMEFSRPRDOLD-HDEZJCGLSA-N	308.374	1.820	50	1	DDGF	
CC(=O)C1=C(O)/C(=C(\C)N(C)c2ccc(O)cc2)C(=O)OC1=O	169320198	JERWZYNPBUTNQU-WQLSENKSSA-N	317.297	1.587	50	1	DDGF	
COc1ccc([C@H]2C(C#N)=C(N)N=C3SC(=S)NN32)cc1	1857762525	DETCELMWFBJBSD-JTQLQIEISA-N	317.399	1.638	50	1	DDGF	
CC(C)(C)OC(=O)NC/C=N/NC(=O)CCCCCC(=O)O	95809352	QXMLNEXOUQLTOY-MHWRWJLKSA-N	315.370	1.648	50	1	DDGF	
COC(=O)[C@@H](Cl)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587416963	GZLBJQMEMGCVFS-PKPZWWHKSA-N	310.733	1.982	50	1	DDGF	
CC(C)[C@H](N)C(=O)NNc1nncc(-c2ccc(Cl)cc2)n1	169315104	OBTFEKYCWABBFN-LBPRGKRZSA-N	320.784	1.618	50	1	DDGF	
CC1=C(C(=O)C(C)(C)C)N2C(=O)[C@H](Cl)[C@H]2S(=O)(=O)C1	3934138	DYPDTFUSTIFRIN-WRWORJQWSA-N	305.783	1.080	50	1	DDGF	
COc1cc2c3c(c1)O[C@](CCl)(COC(C)=O)[C@@H](C2)C3=O	587418626	UNKVAVNEYOFILW-XHDPSFHLSA-N	310.733	1.983	50	1	DDGF	
CC(=O)Nc1ccc(NC(=O)CCSSCCN)cn1	618007747	NVEJTTHZOLLZTK-UHFFFAOYSA-N	314.436	1.709	50	1	DDGF	
CN(C)S(=O)(=O)c1cccc(C(=O)N/N=C\c2ccco2)c1	136931985	KLGXIFMKAZRXRV-GDNBJRDFSA-N	321.358	1.294	50	3	DDGF	
COc1ccc(-c2nc3ccc(C(=O)NN)cc3[nH]2)c(Cl)n1	587084276	WKZQAXQFZDSKOP-UHFFFAOYSA-N	317.736	1.890	50	1	DDGF	
CC/C(C)=N/NC(=O)CCCN1C(=O)c2ccccc2C1=O	28654793	WYLAOCQOMSQODL-GZTJUZNOSA-N	301.346	1.965	50	1	DDGF	
Cc1nc2cc(C(=O)N/N=C\c3ccccn3)c([N+](=O)[O-])cc2[nH]1	40411540	YTFPKFUKXFXZHV-IUXPMGMMSA-N	324.300	1.938	50	1	DDGF	
CN(C)CCSSCCCNC(=O)c1cncc(N)c1	618017043	ALADZZCWRUJBSF-UHFFFAOYSA-N	314.480	1.727	50	1	DDGF	
COC(=O)C[C@@]1(CCl)NC[C@@H]2CC(=O)N(C)c3cccc1c32	963021077	GLRJYAOQXIJLQX-QFYYESIMSA-N	322.792	1.737	50	1	DDGF	
C=C1C[C@H](O)[C@@H]2[C@H](OC(=O)[C@]2(O)CCl)[C@H]2C(C)=C(O)C[C@H]12	2356329018	PTDXNVRQLVXJTB-PYDBWJORSA-N	314.765	1.287	50	1	DDGF	
O/N=C/c1cc[n+](CCOCCOCCOCCCl)cc1	66166850	GEDIHGINOGZWBE-UHFFFAOYSA-O	317.793	1.071	50	1	DDGF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(C=O)C[C@@H](O)[C@@H]12	2356634691	JUPBOGOLFJPVQW-BZUAXINKSA-N	320.341	1.244	50	1	DDGF	
CCOCCOC(=O)/C(C#N)=C(\NC[C@H]1CCOC1)C(C)C	35329460	FPIWLJDVIZLCBD-FARYLTDUSA-N	310.394	1.626	50	1	DDGF	
CC1=C[C@]23[C@H](COC(=O)[C@]2(O)CCl)C(C(=O)O)=C[C@@H]3[C@H]1C	83921550	JIBVJJZCSYJNBC-VOARXTGESA-N	312.749	1.353	50	1	DDGF	in-vitro
NNC(=O)c1ccc2nc(-c3cc(F)c(F)c(N)c3F)[nH]c2c1	587137238	VPXZRNNPZFUYNY-UHFFFAOYSA-N	321.262	1.833	50	1	DDGF	
COC1=C/C(=C/NNC(=O)CSc2ccccn2)C=CC1=O	13118997	GDYFCKZDISPSIX-PKNBQFBNSA-N	317.370	1.348	50	3	DDGF	
O=CC1=CNC(C(=O)O)=CS[C@@H]1c1cc2n(n1)CSC2	103521502	BBUNPRSRYKGFTQ-NSHDSACASA-N	309.372	1.474	50	1	DDGF	in-vitro
CCc1c(C(=O)NN)[nH]cc2nc3cc(OC)c(OC)cc3c1-2	100841468	SNUJIMQFPFCPCC-UHFFFAOYSA-N	314.345	1.851	50	1	DDGF	
N#CC1=C(N)[C@@H]2[C@@H](C=C1N)Oc1cc(O)ccc1[C@@H]2C(C#N)C#N	169360692	OTZNNEGCUHTCMS-OWCLPIDISA-N	319.324	1.109	50	1	DDGF	
N[C@@]1(C(=O)O)Cc2ccc(N(CCCl)CCCl)cc2C1	2031739	YOYUWLUUYLEOJW-AWEZNQCLSA-N	317.216	1.851	50	1	DDGF	
Cc1cc(CC(=O)NCCSSCCN(C)C)on1	618009993	MZISRIBMTGTWLU-UHFFFAOYSA-N	303.453	1.585	50	1	DDGF	
Cc1cc(O)nc(NN2[C@H](Cl)C(=O)[C@H]2c2ccccc2O)n1	254224068	NAEPIZSYQQJLHE-YPMHNXCESA-N	320.736	1.714	50	1	DDGF	
O=C(NO)c1cccc(C(=O)N/N=C/c2ccc(F)cc2)c1	95808814	UFDWTKYSYSNKAO-RQZCQDPDSA-N	301.277	1.709	50	1	DDGF	
COC(=O)c1cc(OC)n(-c2ccnc(CCl)n2)c1OC	587939704	ITJDRPYSPOASAF-UHFFFAOYSA-N	311.725	1.810	50	1	DDGF	
NC(=O)N/N=C\c1ccc(OS(=O)(=O)c2ccccc2)cc1	38200933	YQERVFOCEBZTQA-YBEGLDIGSA-N	319.342	1.457	50	1	DDGF	
COc1cc2c3c(c1)O[C@@](C)(CNC(=O)[C@@H](C)Cl)[C@@H](C2)C3=O	587416747	DNUNVKHKYLAVFF-OGOZKOCGSA-N	323.776	1.945	50	1	DDGF	
Cc1cc(O)nc(NN2[C@H](Cl)C(=O)[C@H]2c2ccc(O)cc2)n1	263613702	ZOWILBISMAMGLH-YPMHNXCESA-N	320.736	1.714	50	1	DDGF	
CC1=C[C@@H]2OC(=O)[C@H](C)[C@H]2CCC(C=O)=CC[C@@H]1OC(=O)CN	2356627274	CLLVDTCVSNACGX-RZFFKMDDSA-N	321.373	1.290	50	1	DDGF	
COC(=O)[C@H](Cl)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587416965	GZLBJQMEMGCVFS-ZDBHGNHJSA-N	310.733	1.982	50	1	DDGF	
COC[C@H](NC(C)=O)C(=O)NCc1ccc(N=C=S)cc1	27548829	QQFXDFRWUWIHTI-ZDUSSCGKSA-N	307.375	1.188	50	1	DDGF	
CS(=O)(=O)N1C[C@@H](CCl)c2cc([N+](=O)[O-])c(O)cc21	27430183	VMLXZRRKCZEBHZ-ZCFIWIBFSA-N	306.727	1.402	50	1	DDGF	
C=C1C(=O)O[C@H]2C/C(C=O)=C\CC/C(COC(C)=O)=C/[C@@H](O)[C@H]12	523041632	BYCPFZFTIITTGD-GNUKPJQTSA-N	320.341	1.244	50	1	DDGF	biogenic
CCCCCCNC(=O)N/N=C/c1ccc2no[n+]([O-])c2c1	29565462	NGJYSVCMZTVXLA-MHWRWJLKSA-N	305.338	1.675	50	1	DDGF	
CCOC(=O)C1=C(C)NC(N)=C(C#N)[C@H]1c1cccc(OC)c1	35079598	QVRLADRWZPLUKT-OAHLLOKOSA-N	313.357	1.913	50	1	DDGF	
C[C@@H](c1nc2ccc(C(=O)NN)cc2[nH]1)n1cc(Cl)cn1	587079928	PAIRVIYKIFNPDE-ZETCQYMHSA-N	304.741	1.626	50	1	DDGF	
Cc1ccc(S(=O)(=O)NC(=O)N(CCCl)N=O)cc1	4963233	OJNXBFXPODIQKI-UHFFFAOYSA-N	305.743	1.616	50	1	DDGF	
COc1ccc(/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1	96927481	YBELSFNINRGYGL-FRKPEAEDSA-N	317.305	1.259	50	1	DDGF	
NNC(=O)c1ccc2nc(CSc3cccc[n+]3[O-])[nH]c2c1	586970290	WCICRKMBCCVHCZ-UHFFFAOYSA-N	315.358	1.092	50	1	DDGF	
CC(C)(C)c1ccc(NC(=O)Cc2ccc(B(O)O)cc2)cc1	653702322	YDNVUZAZUIOLIW-UHFFFAOYSA-N	311.190	1.845	50	1	DDGF	
COc1nc(NNC(C)=O)c(C#N)c(-c2ccccc2)c1C#N	43021261	GRVZQBLRRPUPTO-UHFFFAOYSA-N	307.313	1.964	50	1	DDGF	
CC1=C[C@]23[C@@H](COC(=O)[C@]2(O)CCl)C(C(=O)O)=C[C@H]3[C@H]1C	83921552	JIBVJJZCSYJNBC-TVXZTZGSSA-N	312.749	1.353	50	1	DDGF	in-vitro
COc1cc(C)c(N)c(-c2nc3ccc(C(=O)NN)cc3[nH]2)c1	587249529	NQGOUKZTKAXVEL-UHFFFAOYSA-N	311.345	1.733	50	1	DDGF	
C=C1C(=O)O[C@@H]2CC(C=O)=CCCC(COC(C)=O)=C[C@@H](O)[C@@H]12	2356691226	BYCPFZFTIITTGD-BZUAXINKSA-N	320.341	1.244	50	1	DDGF	
COC(=O)[C@@H]1C=C(C=O)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@H]12	34809279	QZFDOZWCSDCZGC-OSRSDYAFSA-N	308.374	1.677	50	1	DDGF	
N#Cc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1	95808243	JSBXUMFLGGNCPO-LDADJPATSA-N	316.361	1.854	50	1	DDGF	
C[C@H](NC(=O)c1ccccc1)C(=O)NNC=C1C=CC(=O)C=C1	13120074	BAAXAOASCLXFSZ-LBPRGKRZSA-N	311.341	1.005	50	3	DDGF	
C/C=C(\C=O)[C@H](CC=O)CC(=O)OCCc1ccc(O)c(O)c1	15217447	XLPXUPOZUYGVPD-OPQGTQORSA-N	320.341	1.924	50	1	DDGF	endogenous,in-man
NNC(=O)c1ccc2nc(-c3cc(F)c(N)c(F)c3)[nH]c2c1	587135128	UDJQYOYIDQDOOH-UHFFFAOYSA-N	303.272	1.694	50	1	DDGF	
C/C(=N\NC(=O)CSc1nnnn1C)c1ccccc1Cl	95563106	BIHRQZDXOYXBSA-RIYZIHGNSA-N	324.797	1.496	50	1	DDGF	
O=C([C@H](Cl)c1ccc2c(O)nc(O)nc2n1)C(F)(F)F	587368817	PIIYXIGXPOMMJS-RXMQYKEDSA-N	307.615	1.847	50	1	DDGF	
C[C@@H]1CC[C@@H]2[C@H](C1)[C@H](Cl)[C@H](O)[C@@](C)(O)[C@]2(C)C(=O)CCO	2356655017	TYDYWVPUCGBINT-LREZEEKCSA-N	318.841	1.730	50	1	DDGF	
Cc1ccc(-n2cc(/C=N/NC(=O)c3ccncc3)nn2)cc1	72181365	YZGAJPNYPJZSEI-VCHYOVAHSA-N	306.329	1.735	50	1	DDGF	
C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(CC=O)[C@@H]3O[C@]4(C)CC[C@@H]1[C@]23OO4	169371674	HYJIOJFWYGERJV-XUFPZOPOSA-N	323.389	1.879	50	1	DDGF	
CN1N=C[C@]2(c3nc(Cl)cc4c3CCN2C4)[C@@H](Cl)C1=O	963469941	LWGIAFUUCGBKFK-GXFFZTMASA-N	311.172	1.367	50	1	DDGF	
CC(=O)NC[C@H]1CN(c2ccc(C(=O)CCl)cc2)C(=O)O1	26568962	IRWPMWLWAWBHHH-LBPRGKRZSA-N	310.737	1.569	50	1	DDGF	
CCCc1[nH]c(=O)[nH]c(=O)c1CN(CCCl)CCCl	5064478	XVEFFLYRDVITRB-UHFFFAOYSA-N	308.209	1.295	50	1	DDGF	
CC(C)c1nn(C)c2c1[C@](CCl)(c1nccn1C)NCC2	962924882	XEFUPVKVJKAXKB-OAHLLOKOSA-N	307.829	1.905	50	1	DDGF	
Cn1c(SCC(=O)NN)nnc1-c1ccc(C(C)(C)C)cc1	957853825	VCPAVJBMEMAYFS-UHFFFAOYSA-N	319.434	1.862	50	1	DDGF	
CC#CC#CC=C1O[C@]2(OC=C[C@@H]2OC(C)=O)[C@@H](O)[C@H]1Cl	2356512177	OMTKEJWBQVTEHK-AJNGGQMLSA-N	308.717	1.067	50	1	DDGF	
O=C(O)C[C@H](N=C1C(=O)c2ccccc2C(=O)[C@@H]1Cl)C(=O)O	2356861730	UMQDHSMDZDHFMU-WCBMZHEXSA-N	323.688	1.042	50	1	DDGF	
CC(=O)CC[C@@H]1[C@H](C)C(=O)O[C@@H]1C1=C(C)[C@H](O)[C@H](Cl)C1=O	2356287718	OQUNSGUJYODOLY-DAUXIHQASA-N	314.765	1.401	50	1	DDGF	
O=C1OC(=O)c2cc(-c3nc4cnc(Cl)[nH]c-4n3)ccc21	586906634	DQWLXOJWRNYWMZ-UHFFFAOYSA-N	300.661	1.936	50	1	DDGF	
NNC(=O)c1ccc2nc(/C=C3/OC(=O)c4ccccc43)[nH]c2c1	586906535	NNZXZAHWGMRNHI-RIYZIHGNSA-N	320.308	1.835	50	1	DDGF	
C[C@H]1CN([C@@H](C)C(=O)NNC(=O)c2ccc(F)cc2)C[C@H](C)O1	36383671	MQTAUJSXOJZCIC-SRVKXCTJSA-N	323.368	1.084	50	1	DDGF	
Cc1cccc(C(=O)NNS(=O)(=O)c2ccccc2F)c1	1857618713	BREUYUKUCJKBIV-UHFFFAOYSA-N	308.334	1.757	50	1	DDGF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)NN)n(C)c1	587907897	WSXGNDJVFZGIEL-UHFFFAOYSA-N	303.749	1.690	50	1	DDGF	
O=C(COc1ccccc1)NCC(=O)N/N=C\c1ccccc1	61924703	CCXFSXLVJZMUKL-ODLFYWEKSA-N	311.341	1.332	50	1	DDGF	
COc1cc(O)cc(OC)c1/C=N/NC(=O)c1ccccc1O	95808643	IPXQBEJSFAPARB-RQZCQDPDSA-N	316.313	1.879	50	1	DDGF	
NNC(=O)c1ccc2nc(-c3csc4c3CCOC4)[nH]c2c1	587031804	MEPBHJKPRPBIBV-UHFFFAOYSA-N	314.370	1.968	50	1	DDGF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C=O)C[C@@H](OC(C)=O)[C@@H]12	2356655372	CTVPLMAZKHJHEI-JJXSEGSLSA-N	320.341	1.242	50	1	DDGF	
CN(C)CCSSCCNC(=O)c1ccc(CO)cc1	618008316	XYPBUCXRWUMAEA-UHFFFAOYSA-N	314.476	1.852	50	1	DDGF	
C[C@H](CS)C(=O)N[C@H](Cc1coc2ccccc12)B(O)O	1857560470	RHFFZKGRUWBIGC-NOZJJQNGSA-N	307.180	1.038	50	1	DDGF	
CC(C)=CC=C1C[C@@H]2O[C@H](C(C)(C)O)C[C@]2(O)[C@@H](Cl)[C@H]1O	2356461180	XLJUPGGTLAFLOF-SMSYFYOWSA-N	316.825	1.911	50	1	DDGF	
O=c1oc([C@H](O)[C@H](O)C(Cl)Cl)cc2cc(O)cc(O)c12	2356324081	PJUHUHPNOWRPNZ-UWVGGRQHSA-N	321.112	1.402	50	1	DDGF	
O=C1CCc2cc3c(O)nc(O)nc3nc2[C@H]1Br	587366684	PAQGUMZOCGSWCQ-ZETCQYMHSA-N	310.107	1.387	50	1	DDGF	
COc1cccc(C(=O)NNS(=O)(=O)c2ccccc2)c1F	1857573505	GRIQHXARNGXXPH-UHFFFAOYSA-N	324.333	1.458	50	1	DDGF	
CN1C(=O)C[C@@](C(=O)CBr)(c2ccccc2)C1=O	2033476	FRCBKCNZNJLCFW-ZDUSSCGKSA-N	310.147	1.277	50	1	DDGF	
O=C(O)CN1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	49802435	UKNGBBYITKNYJN-UHFFFAOYSA-N	323.389	1.994	50	1	DDGF	
Cc1c(Sc2ccccc2)n(OCCCl)c(=O)[nH]c1=O	98085568	USXNXGXQMKYYPY-UHFFFAOYSA-N	312.778	1.664	50	1	DDGF	
Cc1c(CNC(=O)CCl)[nH]c2ccc(S(C)(=O)=O)cc12	587650067	VPTGURAGYHWRIU-UHFFFAOYSA-N	314.794	1.735	50	1	DDGF	
CCOC(=O)C1=C(C)NC(N)=C(C#N)[C@@H]1c1ccc(OC)cc1	35079626	VFBBTPCEPFRRBZ-HNNXBMFYSA-N	313.357	1.913	50	1	DDGF	
COc1cc2c(cc1OC)[C@H](CC(=O)NN=C(C)C)NCC2	31841119	JDJNILZVYKNYDI-ZDUSSCGKSA-N	305.378	1.793	50	1	DDGF	
O=C(N/N=C/c1ccccc1O)c1c[nH]c2ccccc2c1=O	1911577290	VQAWMMGGMKWAEP-DJKKODMXSA-N	307.309	1.998	50	1	DDGF	
CC[C@@]1(CNC(=O)CCl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587422746	RSLFJLNOVTUQDF-BZNIZROVSA-N	323.776	1.946	50	1	DDGF	
O=CNC(=O)Nc1cccc(NC(=O)CBr)c1	40975496	NRAYTAANZBCOSL-UHFFFAOYSA-N	300.112	1.298	50	1	DDGF	
NS(=O)(=O)c1ccc2nc(/C=C/CBr)[nH]c2c1	586973644	MNHVYLFMEADBQD-OWOJBTEDSA-N	316.180	1.618	50	1	DDGF	
O=C(N/N=C1\C(=O)Nc2ccccc21)Nc1nnc(S)s1	28863673	RNMWXHQLUATZEX-UHFFFAOYSA-N	320.359	1.305	50	1	DDGF	
O=C(CN1C(=O)CSC1=S)Oc1ccc([N+](=O)[O-])cc1	1772656646	NLRUIDKNWSPHGH-UHFFFAOYSA-N	312.328	1.361	50	1	DDGF	
COc1ccc(Cl)cc1C#Cc1cn(C)nc1C(=O)NN	587909444	RWTGTUBNFXXSNR-UHFFFAOYSA-N	304.737	1.085	50	1	DDGF	
CC(C)(NC(=O)CCl)c1nc2ccc([C@@H](N)N=O)cc2[nH]1	587009804	UHIMSDULWCYJEH-NSHDSACASA-N	309.757	1.877	50	1	DDGF	
O=NN(CC[S@](=O)CCCl)C(=O)NC1CCCCC1	5133638	NAWRBSFXUOCDCQ-IBGZPJMESA-N	309.819	2.000	50	1	DDGF	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C\c1ccccn1	13113442	XYXPATBKPUCCGG-SXGWCWSVSA-N	300.274	1.519	50	1	DDGF	
CNc1cccc(N/C(O)=C2\C(=O)OC(=O)C(C(C)=O)=C2O)c1	169336542	UFEHQWZKASEGFJ-ACCUITESSA-N	318.285	1.394	50	1	DDGF	
CN1CCC2(CC1)[C@H]1CN(C)CCC1=C(C#N)C(=N)C2(C#N)C#N	169688637	LLFIOXMSZMHWSB-HNNXBMFYSA-N	322.416	1.537	50	1	DDGF	
O=C(CBr)NCCc1nc2cc(Cl)ncc2[nH]1	586971138	MVEJHUNDEMHAOP-UHFFFAOYSA-N	317.574	1.665	50	1	DDGF	
CCOC(=O)CN1C(=O)[C@H](OC)[C@@H]1C(C)(C)SSC	73169676	MVQITUONJHUASP-NXEZZACHSA-N	307.437	1.565	50	1	DDGF	
O=C1C[C@@H]2[C@H](Br)C(=O)C(Br)=C[C@]2(O)C1	2356616454	XMIYHNJXJJWPTQ-XZKCWBSRSA-N	323.968	1.322	50	1	DDGF	
CN(C)CCSSCCCNC(=O)c1ccc[n+]([O-])c1	618007603	BPRUWSMJJBWCOO-UHFFFAOYSA-N	315.464	1.383	50	1	DDGF	
O=C(CBr)NCCc1nc2c(Cl)ccnc2[nH]1	586971152	MYFCEEGDHXFBOB-UHFFFAOYSA-N	317.574	1.665	50	1	DDGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H](Cl)C(=O)N(C)C)O2	587373628	RTYIXDYOEYRUCK-DZGCQCFKSA-N	310.781	1.997	50	1	DDGF	
Cc1cc(=O)nc(NN2[C@@H](c3ccc(O)cc3)C(=O)[C@H]2Cl)[nH]1	17218976	ZOWILBISMAMGLH-AAEUAGOBSA-N	320.736	1.302	50	1	DDGF	
O=C(NN1C(=O)[C@H](Cl)[C@H]1c1ccc(O)cc1)c1ccncc1	103296859	YOQAUCNUQLHOPP-CHWSQXEVSA-N	317.732	1.623	50	1	DDGF	
COc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1N	40934329	XHXOYKRNTCJAGG-VIZOYTHASA-N	304.262	1.543	50	1	DDGF	
Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)Cl)C3)c12	53296916	ORWBSTVTJQRZPZ-ZDUSSCGKSA-N	308.773	1.122	50	1	DDGF	
COc1ccc(C=O)cc1-c1nc2ccc(C(=O)NN)cc2[nH]1	587788171	YQMZEIQMERCIGB-UHFFFAOYSA-N	310.313	1.655	50	1	DDGF	
COC(=O)c1ccnc2[nH]c(-c3ccc4c(c3)C(=O)OC4=O)nc12	586906132	JSGPICIGPDTIOD-UHFFFAOYSA-N	323.264	1.722	50	1	DDGF	
CCCCS(=O)(=O)n1cccc1/C=C(\C#N)S(C)(=O)=O	66156465	CBRKMCIMGQXXCA-FMIVXFBMSA-N	316.404	1.375	50	1	DDGF	
COP(=S)(OC)SCn1nnc2ccccc2c1=O	900708	CJJOSEISRRTUQB-UHFFFAOYSA-N	317.332	2.000	50	1	DDGF	
C=C(C=O)[C@@H]1CC[C@@H](C(=O)OC)[C@@]12Oc1ccc(O)cc1C2=O	2356335291	XHAIZAIMQFIIRF-DCGLDWPTSA-N	316.309	1.660	50	1	DDGF	
CC1=Nc2ccccc2/C1=C/NNC(=O)Cc1nnc(N)s1	100573866	BVDJLYWHUQUBKG-JXMROGBWSA-N	314.374	1.431	50	1	DDGF	
C=C(C)C=C=C1C[C@@H]2O[C@H](C(C)(C)O)C[C@]2(O)[C@H](Cl)[C@H]1O	2356803208	WVEBVRKUXFMXHF-OHGRGVPKSA-N	314.809	1.676	50	1	DDGF	
CC1=C[C@@]23[C@H](COC(=O)[C@@]2(O)CCl)C(C(=O)O)=C[C@H]3[C@H]1C	238780389	JIBVJJZCSYJNBC-GVMTXOEMSA-N	312.749	1.353	50	1	DDGF	
COC(=O)c1cc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c2cn1	586908090	YTPYHIBDWBZNFV-UHFFFAOYSA-N	323.264	1.722	50	1	DDGF	
N#CC1=C(N)[C@@H]2[C@@H](CC1=N)Oc1cc(O)ccc1[C@@H]2C(C#N)C#N	169718729	FXTLPHXEAUTXLU-OWCLPIDISA-N	319.324	1.676	50	1	DDGF	
CC(=O)C1=C(O)/C(=C(\O)Nc2cccc(O)c2)C(=O)OC1=O	169336577	OVIWIBBECODIJL-ZRDIBKRKSA-N	305.242	1.058	50	1	DDGF	
COc1ccc(-n2cc(/C=N/NC(=O)c3ccncc3)nn2)cc1	72178651	YXRZNVPWLKEAGL-VCHYOVAHSA-N	322.328	1.435	50	1	DDGF	
CC[C@]1([C@H](Cl)C(=O)OC)NCCc2c(C(=O)O)cccc21	963136809	GRDLSALEHJMXIC-DOMZBBRYSA-N	311.765	1.916	50	1	DDGF	
CN(C)c1ncnc2c1ncn2[C@H]1C[C@@H]2[C@@H](Cl)C[C@H]1[C@H]2CO	103231994	CTNGULMFQOVSGI-HTFCKZLJSA-N	321.812	1.689	50	1	DDGF	
O=C(CBr)NCCc1nc2cccc(F)c2[nH]1	586970767	GGXZITJNUZHXMT-UHFFFAOYSA-N	300.131	1.756	50	1	DDGF	
C[C@@]12OC(=O)[C@]1([C@@H](O)C1CCCCC1)NC(=O)[C@@H]2CCCl	13644574	OJZFVOGTYOBPKD-GVARAGBVSA-N	315.797	1.357	50	1	DDGF	
CC1(C)CNP(=O)(NC(=O)c2ccccc2[N+](=O)[O-])NC1	103221944	ASRZKHHFWAIJIC-UHFFFAOYSA-N	312.266	1.652	50	1	DDGF	
C=C(C=O)[C@H]1CC[C@@H]2C(=O)c3cc(O)ccc3O[C@@]2(O)C1=O	238778939	OWPIQJAXQUDFDL-NSODJVPESA-N	302.282	1.006	50	1	DDGF	
Cc1cc(O)cc2c1[C@]1(O)O[C@H](C)C(C)(C)[C@H]1C(=O)OC2=O	2356474185	HUNVGSRCYZGARZ-MWIPSJNNSA-N	306.314	1.604	50	1	DDGF	
O=C(Cc1ccc(F)cc1)N/N=C/c1ccc(O)c(O)c1O	1772617158	WRFQWVSWEOGOBO-CAOOACKPSA-N	304.277	1.635	50	1	DDGF	
CCN(N=O)C(=O)Nc1ccc([C@H]2CC(=O)N(C)C2=O)cc1	5807504	JJXWSLWHJYRYLD-LLVKDONJSA-N	304.306	1.694	50	1	DDGF	
CCOC(=O)CN1C(=O)[C@H](OC)[C@H]1C(C)(C)SSC	73169674	MVQITUONJHUASP-ZJUUUORDSA-N	307.437	1.565	50	1	DDGF	
O=C(CCCCCC(=O)NN/C=C/c1cccc(O)c1)NO	40846294	KYPVTWADOQDREV-MDZDMXLPSA-N	307.350	1.440	50	1	DDGF	
COC(=O)CCCCCCC(=O)N/N=C/c1cc[n+]([O-])cc1	95809800	JWPLSCOQTZGJER-FOWTUZBSSA-N	307.350	1.284	50	1	DDGF	
C=C(C=O)[C@@H]1CC[C@H](C(=O)O)[C@@]12Oc1ccc(O)cc1C2=O	2356334319	DINWVVGAULGGQI-OZVIIMIRSA-N	302.282	1.572	50	1	DDGF	
CC(C)[C@H](NC(=O)CCl)c1ccc2c(O)nc(O)nc2n1	587366939	RPSMRVWGCYLJFU-JTQLQIEISA-N	310.741	1.488	50	1	DDGF	
CC(=O)O[C@H]1C(C)(C)[C@H]2C(=C(C=O)[C@H](C)C[C@@H]2O)[C@@]1(C)C=O	2356719929	LOZDGOGEQSPGNS-IIUIFRFFSA-N	308.374	1.676	50	1	DDGF	
C[C@@H]1CC[C@@H]2[C@@]34OO[C@@](C)(CC[C@@H]13)O[C@@H]4O[C@@H](O)[C@@]2(C)O	169371507	VJDPYLVAPKKBFT-HMOBYKTHSA-N	300.351	1.302	50	1	DDGF	
CC(=O)O[C@@H]1C[C@H](C)C(C=O)=C2[C@@H]1C(C)(C)[C@@H](O)[C@]2(C)CO	2356628916	LCAFIAWKWPMFHH-CAATZLFRSA-N	310.390	1.469	50	1	DDGF	
C[C@H](C(=O)NN)N1C(=O)c2ccccc2N[C@H]1c1ccco1	473135911	VWOUMUDPLYRCMR-NOZJJQNGSA-N	300.318	1.225	50	1	DDGF	
N=c1[nH]c2nc(-c3ccc4c(c3)C(=O)OC4=O)nc-2c(Cl)[nH]1	586909593	YUNBFOYBHWVKCD-UHFFFAOYSA-N	315.676	1.348	50	1	DDGF	
COc1ccc(/C=N/NC(=O)CCCCCCC(=O)NO)cc1	1857751602	BSNPAQAXSJBCQS-SFQUDFHCSA-N	321.377	1.991	50	1	DDGF	
NC(=O)c1cc2ccccc2o/c1=N/NC(=O)c1ccccc1O	13143680	RTAHMWLLXYEJHP-LVZFUZTISA-N	323.308	1.483	50	1	DDGF	
CC(C)(NC(=O)CCl)c1nc2cc(C(=O)O)c(F)cc2[nH]1	587009571	LPXKPMKERGHHLO-UHFFFAOYSA-N	313.716	1.990	50	1	DDGF	
CC1=C[C@@H]2OC(=O)[C@H](C)[C@H]2CCC(C=O)=CC[C@H]1OC(=O)CN	2356627273	CLLVDTCVSNACGX-NGFQHRJXSA-N	321.373	1.290	50	1	DDGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1cnn(C)n1)O2	587371967	IUPHUGIAMBTRGZ-AWEZNQCLSA-N	306.753	1.805	50	1	DDGF	
CC(C)=CC[C@@H]1O[C@]1(C)[C@]1(CO)OC(=O)CC[C@]1(O)CCl	2356326066	UJAIFASNQZFBSW-MXAVVETBSA-N	318.797	1.538	50	1	DDGF	
Cc1c(/C=N/NC(=O)c2ccncc2)[n+](=O)c2ccccc2n1O	71340282	FZGCCWCXTPPJBB-VCHYOVAHSA-O	324.320	1.260	50	1	DDGF	
ClC/C=N/N1c2nonc2N(/N=C/CCl)c2nonc21	621477898	XJMRAKXWCRXCGC-HMMKTVFPSA-N	317.096	1.491	50	1	DDGF	
Cc1ccc(NC(=O)CBr)cc1C(=O)NC(N)=O	40974696	WUZKBXDHCUDKIK-UHFFFAOYSA-N	314.139	1.137	50	1	DDGF	
C[Si](C)(O)c1ccc(NS(=O)(=O)c2ccccc2)cc1	1857768501	ZEDQIAMGWGTPEW-UHFFFAOYSA-N	307.447	1.892	50	1	DDGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CBr)(C(=O)O)O2	587376360	XCCRBTBQHJTFTB-GFCCVEGCSA-N	314.135	1.761	50	1	DDGF	
NNC(=O)c1ccc2nc(CCOCc3ccccc3)[nH]c2c1	587566483	OIJLJDNXKXQSQL-UHFFFAOYSA-N	310.357	1.926	50	1	DDGF	
CCN(C(C)=O)N(CC)c1nc(Cl)nc(NC(C)C)n1	974676	VWJBVELKWXSOTI-UHFFFAOYSA-N	300.794	1.955	50	3	DDGF	
Cc1ccccc1NC(=S)NNC(=O)c1cc([N+](=O)[O-])c[nH]1	299840034	UXHQTMYQXUZKHB-UHFFFAOYSA-N	319.346	1.863	50	1	DDGF	
O=C(CBr)NCCc1nc2ccc(F)c(F)c2[nH]1	586971380	RMKHCMSZNMOCDV-UHFFFAOYSA-N	318.121	1.895	50	1	DDGF	
O=c1oc([C@@H](O)[C@@H](O)C(Cl)Cl)cc2cc(O)cc(O)c12	2356324080	PJUHUHPNOWRPNZ-NXEZZACHSA-N	321.112	1.402	50	1	DDGF	
C=C(C=O)[C@@H]1CC[C@@H](C(=O)O)[C@@H]1C(=O)c1cc(O)ccc1O	2356728619	PLGMDEYIMRPUAI-MISXGVKJSA-N	304.298	1.763	50	1	DDGF	
COC(=O)C[C@]1(CCl)NC[C@@H]2CC(=O)N(C)c3cccc1c32	963021076	GLRJYAOQXIJLQX-MGPLVRAMSA-N	322.792	1.737	50	1	DDGF	
CCOC1=CC(=O)/C(=C/NNC(=O)[C@H](O)c2ccccc2)C=C1	13122415	DDWWUAAJUQBNST-SICOMBFOSA-N	314.341	1.284	50	3	DDGF	
O=C(N/N=C/c1cc(O)ccc1O)c1ccc([N+](=O)[O-])cc1	28565319	OHCKZTRNVYNHLA-OVCLIPMQSA-N	301.258	1.770	50	1	DDGF	
CC1(C)CC(=O)C=C(NCC(=O)N/N=C\c2ccc(O)cc2)C1	101770113	DZWXGFJJYIDMEX-GRSHGNNSSA-N	315.373	1.705	50	1	DDGF	
COc1ccc(Cl)cc1C#Cc1cnn(C)c1C(=O)NN	587902365	DCJGWEPCQWFVFI-UHFFFAOYSA-N	304.737	1.085	50	1	DDGF	
C[C@H](O)c1ncc(-c2nc3ccc(C(=O)NN)cc3[nH]2)s1	587022587	REDKJULILUVSDV-LURJTMIESA-N	303.347	1.343	50	1	DDGF	
CCN(CC)C(=O)/C(C#N)=C(\O)c1cc(O)c(O)c([N+](=O)[O-])c1	1857561106	AQEGWQCIVFGGMQ-XFXZXTDPSA-N	321.289	1.667	50	1	DDGF	
COc1cc(Br)cc(/C=N/NC(=O)NO)c1O	27418560	KDWIRAWBRUDGEA-NYYWCZLTSA-N	304.100	1.186	50	1	DDGF	
N#CC1=C(N)[C@@H]2[C@H](C(C#N)C#N)c3cc(O)ccc3O[C@H]2C=C1N	101004836	NTCOGEPYVAXZND-XHSDSOJGSA-N	319.324	1.109	50	1	DDGF	
C=C(C=O)[C@@H]1CC[C@@H](C(=O)OC)[C@]12Oc1ccc(O)cc1C2=O	2356335292	XHAIZAIMQFIIRF-GDZNZVCISA-N	316.309	1.660	50	1	DDGF	
O=CNNC(=O)c1ccc2[nH]c(-c3ccc([N+](=O)[O-])o3)nc2c1	66098737	QLESYJXGXXBHKZ-UHFFFAOYSA-N	315.245	1.122	50	1	DDGF	
C=C(C=O)[C@@H]1CC[C@H](C(=O)O)[C@H]1C(=O)c1cc(O)ccc1O	2356728620	PLGMDEYIMRPUAI-MJVIPROJSA-N	304.298	1.763	50	1	DDGF	
COc1cc(/C=C\c2ccc(B(O)O)cc2)cc(OC)c1OC	209901492	YXATZEOFEZVCKL-PLNGDYQASA-N	314.146	1.563	50	1	DDGF	
CC(C)(C)NC(=O)C(=O)NNC(=O)c1ccc(C(C)(C)C)cc1	4713742	FOVXCIPEAIIQEH-UHFFFAOYSA-N	319.405	1.660	50	3	DDGF	
CC(=O)O[C@@H]1C[C@H](C)C(C=O)=C2[C@@H]1C(C)(C)[C@@H](O)[C@@]2(C)CO	2356628917	LCAFIAWKWPMFHH-JCQUNPFUSA-N	310.390	1.469	50	1	DDGF	
N#CC1=C(C#N)C(=O)[C@H](Cl)C(=NCCc2ccccc2)C1=O	2356875376	ZPIXDMVJZVMWDV-CYBMUJFWSA-N	311.728	1.773	50	1	DDGF	
CC(C)(NC(=O)CCl)c1nc2ccc(-n3cnnn3)cc2[nH]1	587009486	HXIFSILLMUWRIB-UHFFFAOYSA-N	319.756	1.129	50	1	DDGF	
Cc1nnsc1C(=O)NN/C=C1\C=Cc2ccccc2C1=O	13126369	KUOMWAPHXOKEOE-DHZHZOJOSA-N	312.354	1.875	50	3	DDGF	
COC(=O)[C@]1([C@H](C)Cl)C[C@H](C)[C@@](C)(OC(C)=O)C(=O)O1	2356339358	JMKVYANLHODVDG-GYBADROVSA-N	306.742	1.430	50	1	DDGF	
Cc1cnc(C(=O)NCCCSSCCN(C)C)cn1	618008024	QLBIOTLROCUPHT-UHFFFAOYSA-N	314.480	1.848	50	1	DDGF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C=O)[C@H](O)[C@@H](OCC)[C@@H]12	2356525232	XBEGAIQGFSZRBK-UGUYLWEFSA-N	306.358	1.716	50	1	DDGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(=C)[C@]1(OO)C=C[C@@](C)(OO)[C@H]21	2356538344	BGIAGGJXJKYPSM-RIMRTXSHSA-N	310.302	1.068	50	1	DDGF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)OCC(C)C	28765188	LNMBPRPYUBFYTG-AWEZNQCLSA-N	321.377	1.147	50	1	DDGF	
C/C(=N\NC(=O)CSc1nnnn1C)c1cccc(Cl)c1	95559915	BPBOPLNFHUKURF-RIYZIHGNSA-N	324.797	1.496	50	1	DDGF	
COc1ccc(/C=N/NC(=O)c2cccc(C(=O)NO)c2)cc1	95808836	KITZDJUXQNGXKA-LICLKQGHSA-N	313.313	1.578	50	1	DDGF	
O=C1OC(=O)c2cc(-c3nc4c(Cl)ncnc4[nH]3)ccc21	586907016	ITNRAKWZQOREPL-UHFFFAOYSA-N	300.661	1.984	50	1	DDGF	
COC1=CC(=CNNC(=O)c2ccoc2C)C=C(OC)C1=O	13124169	PPLLBHCTWAZITD-UHFFFAOYSA-N	304.302	1.350	50	3	DDGF	
NCCCCCNCCSSCCNCCCCCN	5113177	JGQQHHPUDOBAIV-UHFFFAOYSA-N	322.588	1.805	50	1	DDGF	
NS(=O)(=O)c1ccc(C(=O)OC2CSSC2)cc1	96283321	RMHPJRSJTCFPLR-UHFFFAOYSA-N	305.402	1.254	50	1	DDGF	
NNC(=O)c1ccc2nc(-c3cc(N)c(N)cc3F)[nH]c2c1	587137403	YPEJIMCHKBAPNY-UHFFFAOYSA-N	300.297	1.137	50	1	DDGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1cnnn1C)O2	587373607	RRGKSPOTRCMEQU-AWEZNQCLSA-N	306.753	1.805	50	1	DDGF	
CC1=NN(c2ccccc2)C(=O)/C1=C\NNC(=O)c1cc(C)[nH]n1	15885052	QJIFBEJXCXWBPD-LCYFTJDESA-N	324.344	1.259	50	3	DDGF	
COC(=O)c1cccc(C(=O)NNC(=O)c2csc(C)n2)c1	1857640631	OGSLCMIJOQOLKY-UHFFFAOYSA-N	319.342	1.313	50	1	DDGF	
C=C(C=O)[C@@H]1CC[C@H](C(=O)OC)[C@H]1C(=O)c1cc(O)ccc1O	2356728816	VOSMLEIXNQUDNH-HUBLWGQQSA-N	318.325	1.851	50	1	DDGF	
C=C(C)C=C=C1C[C@@H]2O[C@H](C(C)(C)O)C[C@]2(O)[C@@H](Cl)[C@@H]1O	2356803207	WVEBVRKUXFMXHF-GEJZZYKDSA-N	314.809	1.676	50	1	DDGF	
CC(C)c1nn(C)c2c1[C@@](CCl)(c1nccn1C)NCC2	962924862	XEFUPVKVJKAXKB-HNNXBMFYSA-N	307.829	1.905	50	1	DDGF	
O=CC1=CNC(C(=O)O)=CS[C@H]1c1cc2n(n1)CSC2	103521504	BBUNPRSRYKGFTQ-LLVKDONJSA-N	309.372	1.474	50	1	DDGF	in-vitro
CC(=O)O[C@@H]1C[C@@](C)(O)[C@@H](O)CC/C(C=O)=C/[C@@H]2[C@H]1C2(C)C	238783641	LZOYQEJXRXAVOY-HURGYXDDSA-N	310.390	1.611	50	1	DDGF	
C[C@@H]1C2=C[C@H]3[C@@H](C[C@@]2(C)CC[C@@H]1O)OC(=O)[C@@]3(O)CCl	95592273	ICYIFIDGGPYODD-IINRNDIRSA-N	300.782	1.625	50	1	DDGF	
Cn1c(=O)c(=O)n(CCCCCl)c2ccc([N+](=O)[O-])cc21	473135957	LRRLDFQMNOBJCQ-UHFFFAOYSA-N	311.725	1.627	50	1	DDGF	
C[C@@H]1CC[C@@H]2[C@H](C1)[C@H](Cl)[C@H](O)[C@@](C)(O)[C@@]2(C)C(=O)CCO	2356655019	TYDYWVPUCGBINT-ZJCFCTTDSA-N	318.841	1.730	50	1	DDGF	
C[C@@H]1C2=C[C@@H]3[C@H](C[C@]2(C)CC[C@@H]1O)OC(=O)[C@]3(O)CCl	2356766923	ICYIFIDGGPYODD-VDBHERJRSA-N	300.782	1.625	50	1	DDGF	
C/C=C(/C=O)[C@H](CC=O)CC(=O)OCCc1ccc(O)c(O)c1	36462654	XLPXUPOZUYGVPD-VJWXVMMXSA-N	320.341	1.924	50	1	DDGF	
CC(C)c1ccc(/C=N/NC(=O)CSc2nnnn2C)cc1	95558146	AZLADTFWCWTCJC-OVCLIPMQSA-N	318.406	1.576	50	1	DDGF	
COC(=O)c1ccc2nc(C(C)(C)NC(=O)CCl)[nH]c2n1	587009634	NYIJDHFSWKAIMN-UHFFFAOYSA-N	310.741	1.335	50	1	DDGF	
CC(C)=CC[C@@H]1O[C@]1(C)[C@@]1(CO)OC(=O)CC[C@@]1(O)CCl	2356326069	UJAIFASNQZFBSW-SPWCGHHHSA-N	318.797	1.538	50	1	DDGF	
CCCNC1=C(C#N)C(N)=C[C@H]2Oc3cc(O)c(O)cc3C[C@@H]12	101013224	HWSBIXAAGOEEGX-QLJPJBMISA-N	313.357	1.651	50	1	DDGF	
CCOC(=O)Nc1ccc(S(=O)(=O)NCCCl)cc1	16957861	YPHPLIGLYSZIIE-UHFFFAOYSA-N	306.771	1.772	50	1	DDGF	
O=C(/C=C/c1ccc(Cl)cc1)Nc1cccc(B(O)O)c1	404998658	IKPHFXMEHGWFQS-RMKNXTFCSA-N	301.538	1.672	50	1	DDGF	
O=C(NO)c1cccc(C(=O)N/N=C/c2cc(F)ccc2O)c1	95808813	ZBPKKXIULHPPBW-CAOOACKPSA-N	317.276	1.414	50	1	DDGF	
Cc1ccc(C2=NN(C(=O)NN)[C@](O)(C(F)(F)F)C2)cc1	200290536	PRBIODGJNQAIAY-LLVKDONJSA-N	302.256	1.239	50	1	DDGF	
CN1C(=O)C[C@](C(=O)CBr)(c2ccccc2)C1=O	1762644	FRCBKCNZNJLCFW-CYBMUJFWSA-N	310.147	1.277	50	1	DDGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(=C)[C@]1(OO)C=C[C@@](C)(OO)[C@@H]21	2356538343	BGIAGGJXJKYPSM-JCJKHTMNSA-N	310.302	1.068	50	1	DDGF	
CN1N=C[C@]2(c3nc(Cl)cc4c3CCN2C4)[C@H](Cl)C1=O	963469946	LWGIAFUUCGBKFK-ZWNOBZJWSA-N	311.172	1.367	50	1	DDGF	
Cc1ccc(C)c(/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)c1	96929434	SRJLEEAINFSCLU-REZTVBANSA-N	315.333	1.867	50	1	DDGF	
O=C(N/N=C/c1c(-c2ccccc2)no[n+]1[O-])c1ccccc1	169352103	YPLBAQBFMXPOOG-GZTJUZNOSA-N	308.297	1.739	50	1	DDGF	
COC1=C/C(=C/NNC(=O)c2cc(C3CC3)[nH]n2)C=CC1=O	13118991	HJRQUGQEXGRAKP-CMDGGOBGSA-N	300.318	1.075	50	3	DDGF	
CCCNC1=C(C#N)C(N)=C[C@@H]2Oc3cc(O)c(O)cc3C[C@@H]12	101013226	HWSBIXAAGOEEGX-HWPZZCPQSA-N	313.357	1.651	50	1	DDGF	
CCOC(=O)[C@H](Cl)[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587417291	LAYIDXDUODHNMG-GAJTVXKRSA-N	310.733	1.982	50	1	DDGF	
Nc1cccnc1C(=O)NNC(=O)c1cccc(C(F)(F)F)c1	1857761139	RHTZRTSIIZEPIA-UHFFFAOYSA-N	324.262	1.757	50	1	DDGF	
CC1=NN(CC(=O)N/N=C/c2ccc(Cl)cc2)C(=O)CC1	103218912	OIWZFDJQDCTQHJ-LZYBPNLTSA-N	306.753	1.788	50	1	DDGF	
CC(C)(NC(=O)CCl)c1nc2cc3c(cc2[nH]1)OCCO3	587009346	AUDZHYALIMVCHN-UHFFFAOYSA-N	309.753	1.924	50	1	DDGF	
O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])o1	58511538	ZFXRIHLIYXRNSS-NTUHNPAUSA-N	304.218	1.860	50	1	DDGF	
N#Cc1ccc([C@H]2SC[C@@H](C(=O)O)N2C(=O)CCl)cc1	71318448	UWTUHQVZMYUTND-CMPLNLGQSA-N	310.762	1.824	50	1	DDGF	
O=C(/C=C1/Nc2ccccc2NC1=O)N/N=C/c1ccccc1O	1857580726	WLTCKAGUCHPJIZ-FCJXZZIYSA-N	322.324	1.790	50	1	DDGF	
CC(C)(C)[Si](C)(C)OCCOCn1ccc(=O)[nH]c1=O	170079155	STXDHUSBXJTEGB-UHFFFAOYSA-N	300.431	1.533	50	1	DDGF	
C[C@@]12OC(=O)[C@]1(C(=O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl	13644612	CWMIZGWZMGYVFU-QPNXVFALSA-N	311.765	1.341	50	1	DDGF	
O=C(N/N=C/c1c(-c2ccccc2)no[n+]1[O-])c1cccnc1	73295454	DGGRVDKYAZUPCF-LICLKQGHSA-N	309.285	1.134	50	1	DDGF	
O=C(CBr)NCCc1nc2ccnc(Cl)c2[nH]1	586970904	IDILIGJEVUZAOV-UHFFFAOYSA-N	317.574	1.665	50	1	DDGF	
CO[C@@H]1C[C@H](NC(=O)N(CCCl)N=O)[C@@H](OC)[C@H](C)O1	58643972	IESPLVVSEPQBSU-XKNYDFJKSA-N	309.750	1.083	50	1	DDGF	
COC1=C(Br)[C@@H](O)[C@@](O)(C#N)C=C1Br	1911580560	QOXOWFRYEADEPC-SFYZADRCSA-N	324.956	1.147	50	1	DDGF	
O=C(/C=C/c1ccc(Cl)cc1)NCc1ccc(B(O)O)cc1	653702273	LBPAIVVGQVBQNK-BJMVGYQFSA-N	315.565	1.349	50	1	DDGF	
Cc1cc(=O)nc(NN2[C@@H](c3ccccc3O)C(=O)[C@H]2Cl)[nH]1	17218971	NAEPIZSYQQJLHE-AAEUAGOBSA-N	320.736	1.302	50	1	DDGF	
COC(=O)[C@@H]1CCC=C(C=O)C[C@@]12Oc1ccc(O)cc1C2=O	2356335051	SDFJPBYTEBEOLV-SUMWQHHRSA-N	316.309	1.805	50	1	DDGF	
Cc1nn2c(C(=O)N/N=C/c3ccccc3O)c(C)nc2s1	1658439	NKCHLYWKXIADIE-VIZOYTHASA-N	315.358	1.877	50	1	DDGF	
COc1ccc(C(=O)NCCCSSCCN)cc1O	618007538	BMAYXWXIOBMZLZ-UHFFFAOYSA-N	316.448	1.861	50	1	DDGF	
CC(=O)C1=C(O)/C(=C(\O)Nc2ccc(F)cc2)C(=O)OC1=O	169336567	FCNCEQJFRWHRLS-ZRDIBKRKSA-N	307.233	1.492	50	1	DDGF	
CCOCCOC(=O)/C(C#N)=C(\NC[C@H]1CCCO1)C(C)C	35329203	JUHKDGKSIATYLL-FARYLTDUSA-N	310.394	1.768	50	1	DDGF	
N[C@](S)(/C=C/c1ccccc1)NNC(=O)c1ccncc1	96910745	XOTFACJDPHNNJM-RZIFZGNASA-N	300.387	1.572	50	1	DDGF	
C[C@@H]1CC[C@@H]2[C@@]34OO[C@](C)(CC[C@@H]13)O[C@@H]4O[C@@H](O)[C@@]2(C)O	169371506	VJDPYLVAPKKBFT-WJYHJRLWSA-N	300.351	1.302	50	1	DDGF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C=O)C[C@H](OC(C)=O)[C@H]12	2356655373	CTVPLMAZKHJHEI-XUWVNRHRSA-N	320.341	1.242	50	1	DDGF	
O=C(O)C[C@@H](Cl)[C@H](NC(=O)OCc1ccccc1)C(=O)O	1618872	XPURLOVLJBMSTI-KOLCDFICSA-N	315.709	1.448	50	1	DDGF	
COC(=O)c1ccc2nc(C(C)(C)NC(=O)CCl)[nH]c2c1	587009935	XMQFGPGFUZKPOC-UHFFFAOYSA-N	309.753	1.940	50	1	DDGF	
Cc1cc(CNC(=O)/C(O)=C/C#N)cc2c1C(=O)N(C(C)C)C2	299853627	NJIWEBQSMKTZFA-CPSFFCFKSA-N	313.357	1.941	50	1	DDGF	
CCCOc1ccc(-c2cc(C(=O)NN)c(O)nn2)cc1C#N	1857604375	SMMVTIHNQYKASH-UHFFFAOYSA-N	313.317	1.113	50	1	DDGF	
CCOCCOC(=O)/C(C#N)=C(/NC[C@H]1CCCO1)SC	103223951	FZVXXSUNOIJIRT-LPJIALBHSA-N	314.407	1.433	50	1	DDGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(=C)[C@]1(OO)C=C[C@](C)(OO)[C@@H]21	2356538341	BGIAGGJXJKYPSM-CLMGUBIUSA-N	310.302	1.068	50	1	DDGF	
O=C(ON1C(=O)CCC1=O)c1ccc(CCl)c([N+](=O)[O-])c1	2178320050	BYPFPXQYXMMMKA-UHFFFAOYSA-N	312.665	1.554	50	1	DDGF	
O=C(N/N=C\c1ccccn1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	15961390	AOXPIPLNHJRYIZ-NVNXTCNLSA-N	315.245	1.662	50	1	DDGF	
Cc1ccc2c(c1)/C(=N/NC(=O)Cc1ccc(O)cc1)C(=O)N2	72181762	XREMVWPJELXFIY-UHFFFAOYSA-N	309.325	1.716	50	1	DDGF	
COC(C)(C)[C@@H](Br)c1nc2cnnc(O)c2[nH]1	586971039	KVGCOPWXCDSYND-ZETCQYMHSA-N	301.144	1.920	50	1	DDGF	
CC(=O)O[C@@H]1C=C(C=O)[C@@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@@H]12	15053840	UKLMEFSRPRDOLD-JHNDHUHGSA-N	308.374	1.820	50	1	DDGF	
Cc1c(C(=O)N/N=C/c2ccco2)nnn1Nc1ccccc1	40395723	BJCXERGUVCXSOK-MHWRWJLKSA-N	310.317	1.819	50	1	DDGF	
CN(C)CCSSCCNC(=O)c1ccc(C#N)nc1	621477572	OFAGCFNXBWWGCX-UHFFFAOYSA-N	310.448	1.626	50	1	DDGF	
CC(=O)O[C@H]1C=C(C=O)[C@@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@@H]12	15053843	UKLMEFSRPRDOLD-FSDCSDTHSA-N	308.374	1.820	50	1	DDGF	
N#CC1=C(N)SC(N)=C(C#N)C1C1=CC=N[C@@H]2C=CC=C[C@@H]12	1857568499	NLQJPYJUTHWNQV-TVQRCGJNSA-N	307.382	1.859	50	1	DDGF	
O=C(CCCCCC(=O)N/N=C/c1cccnc1Cl)NO	95809381	XHZIZHSPHQIJLU-CXUHLZMHSA-N	312.757	1.641	50	1	DDGF	
CN(C)CCSSCCNC(=O)c1ccc(O)nc1	618011826	ZNEMNNJFKHMDIZ-UHFFFAOYSA-N	301.437	1.460	50	1	DDGF	
COC(=O)c1cc2c(cc1O)N(S(C)(=O)=O)C[C@H]2CCl	27414526	YBURTFASOMJKAQ-SSDOTTSWSA-N	319.766	1.281	50	1	DDGF	
CN1N=C[C@@]2(c3nc(Cl)cc4c3CCN2C4)[C@@H](Cl)C1=O	963469938	LWGIAFUUCGBKFK-GWCFXTLKSA-N	311.172	1.367	50	1	DDGF	
CC(C)Oc1ccc(-c2cc(C(=O)NN)c(O)nn2)cc1C#N	1857600285	VVINHUCTYCXXJF-UHFFFAOYSA-N	313.317	1.112	50	1	DDGF	
Cc1n[nH]c(O)c1CCC(=O)N/N=C/c1ccccc1[N+](=O)[O-]	230974	NVAFCIXIDQENHI-OVCLIPMQSA-N	317.305	1.415	50	1	DDGF	
CC1(C)CNP(=O)(NC(=O)c2ccc([N+](=O)[O-])cc2)NC1	103221952	VIFYCCSUPJQEBU-UHFFFAOYSA-N	312.266	1.652	50	1	DDGF	
O=C(N/N=C/c1ccc(F)c([N+](=O)[O-])c1)c1cc(O)cc(O)c1	1857600650	AQSDFMJXOMIWTA-FRKPEAEDSA-N	319.248	1.909	50	1	DDGF	
CCOCCOC(=O)/C(C#N)=C(\NC[C@@H]1CCCO1)C(C)C	35329199	JUHKDGKSIATYLL-YCPJBFQXSA-N	310.394	1.768	50	1	DDGF	
COc1ccc([C@@H]2C(C#N)=C(N)N3C(=O)CSC3=C2C#N)cc1	45314960	NPOHTOJQGOPOAQ-CQSZACIVSA-N	324.365	1.797	50	1	DDGF	
CC(C)(NC(=O)CCl)c1nc2c(S)nc(S)nc2[nH]1	587009484	HTPWHKSPUJPTFQ-UHFFFAOYSA-N	317.827	1.520	50	1	DDGF	
N#CC1=C(N)N2C(=O)CSC2=C(C#N)[C@@H]1c1ccc(F)cc1	45286375	YWNMFBTVCWZKEV-CYBMUJFWSA-N	312.329	1.927	50	1	DDGF	
C[C@@H]1CC[C@@H]2[C@]3(CO3)[C@@H](OO)O[C@@H]3O[C@@]4(C)CC[C@H]1[C@]32OO4	43834178	DPKUFYMNZYKEAS-RVJGTVGRSA-N	314.334	1.817	50	1	DDGF	
CC(=O)C1=C(O)/C(=C(\C)Nc2cccc(O)c2)C(=O)OC1=O	142206657	UQRKJSTUONFWFR-XFFZJAGNSA-N	303.270	1.563	50	1	DDGF	
O=C1C=CC(=CNNC(=O)c2cncc(Br)c2)C=C1	16134244	KPPXIDAVBGTDPK-UHFFFAOYSA-N	320.146	1.658	50	3	DDGF	
Cc1cc(O)cc2c1[C@]1(O)O[C@H](C)C(C)(C)[C@@H]1C(=O)OC2=O	2356474184	HUNVGSRCYZGARZ-CVKUXFQVSA-N	306.314	1.604	50	1	DDGF	
O=C(CN1C(=O)c2ccccc2C1=O)N/N=C/c1ccc(O)cc1	96930173	JMQCHBQPINEOTR-GIJQJNRQSA-N	323.308	1.139	50	1	DDGF	
NNC(=O)c1ccc2nc([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)[nH]c2c1	587969668	UGUVNHJXDIZLLR-OXDXGRPXSA-N	324.384	1.813	50	1	DDGF	
C=C(C)C=C=C1C[C@@H]2O[C@H](C(C)(C)O)C[C@]2(O)[C@H](Cl)[C@@H]1O	2356803210	WVEBVRKUXFMXHF-ZPBIENSXSA-N	314.809	1.676	50	1	DDGF	
O=c1nc(N2CCOCC2)oc2cccc(OCCCl)c12	64447133	PMUIYVXYHRCJMV-UHFFFAOYSA-N	310.737	1.642	50	1	DDGF	
O=C(CBr)O[C@]1(c2ccccc2)CCCNC1=O	26173205	PLNQTUQJGUVKGO-ZDUSSCGKSA-N	312.163	1.730	50	1	DDGF	
CC1=NN2C(=N[C@H](C)[C@@H]2C(=O)NNc2ccc(O)cc2)S1	299865566	UHYGPSUTLOCMAR-RDDDGLTNSA-N	305.363	1.344	50	1	DDGF	
Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1cccnc1	169330047	FUDQXAFWYDLQDW-YBFXNURJSA-N	321.340	1.633	50	1	DDGF	
COc1cc(N[C@@H](C)CCCNC(=O)NN)c2ncccc2c1	299825905	LOXDHXLOSBFBHA-NSHDSACASA-N	317.393	1.997	50	1	DDGF	
O=P(O)(O)Cc1ccc([C@H](Cl)P(=O)(O)O)cc1	27559754	YKUBUTXEGJMBOW-MRVPVSSYSA-N	300.571	1.779	50	1	DDGF	
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)Nc1nnc(S)s1	28863641	NOSDSQCIYODVMW-VZUCSPMQSA-N	324.347	1.891	50	1	DDGF	
Cc1nnsc1C(=O)NNC(=S)Nc1ccc(F)cc1	7958290	AAHLHPHGNHGNKC-UHFFFAOYSA-N	311.367	1.617	50	1	DDGF	
COC(=O)C[C@]1(CCl)NC[C@H]2CC(=O)N(C)c3cccc1c32	963021078	GLRJYAOQXIJLQX-QLJPJBMISA-N	322.792	1.737	50	1	DDGF	
CCCNC(=O)NNC(=O)c1ccccc1NC(=O)NCCC	4793888	XZCGTAOGSZQVPN-UHFFFAOYSA-N	321.381	1.572	50	1	DDGF	
C[C@@H]1CCC(=O)N1CC#CCN(C)CCCBr	29396591	PWWUXFZLMMQLOU-GFCCVEGCSA-N	301.228	1.718	50	1	DDGF	
O=C1C[C@H]2[C@H](Br)C(=O)C(Br)=C[C@]2(O)C1	238737625	XMIYHNJXJJWPTQ-XWDQLLGVSA-N	323.968	1.322	50	1	DDGF	
COC(C)(C)[C@@H](Br)c1nc2c[nH]c(=N)[nH]c-2n1	586971277	POKVJQVPTKGDMS-LURJTMIESA-N	300.160	1.578	50	1	DDGF	
N#C/C(=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccncn1	1857567038	FHHIQYNTVYVOPG-WQLSENKSSA-N	300.230	1.746	50	1	DDGF	
OB(O)c1c(F)ccc([C@H]2NCCc3cccc(Cl)c32)c1F	963390050	FKQZRYZHNQRHID-OAHLLOKOSA-N	323.535	1.533	50	1	DDGF	
C[C@@H]1CC[C@H]2[C@@]3(CO3)[C@@H](OO)O[C@@H]3O[C@@]4(C)CC[C@H]1[C@@]23OO4	43834013	DPKUFYMNZYKEAS-UFTVCZMYSA-N	314.334	1.817	50	1	DDGF	
NNC(=O)Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12	36518206	PJSYGKQEHALGAK-UHFFFAOYSA-N	324.336	1.904	50	1	DDGF	
C[C@@H](O)c1ncc(-c2nc3ccc(C(=O)NN)cc3[nH]2)s1	587022588	REDKJULILUVSDV-ZCFIWIBFSA-N	303.347	1.343	50	1	DDGF	
CS(=O)(=O)N1C[C@@H](CCl)c2ccc(NCCN)cc21	5550489	WZIXPOHQGUBHLZ-SECBINFHSA-N	303.815	1.159	50	1	DDGF	
O=C(NNC(=O)c1ccccc1)C(=O)c1c[nH]c2ccccc12	3764602	UHSIYSGSCIBAKA-UHFFFAOYSA-N	307.309	1.812	50	1	DDGF	
ClCCN1CCN(CCCl)CCN(CCCl)CC1	28462306	MVFAXJZKAJFIRE-UHFFFAOYSA-N	316.704	1.622	50	1	DDGF	
C=C1C[C@H](O)[C@@H]2[C@H](OC(=O)[C@]2(O)CCl)[C@H]2C(C)=C(O)C[C@@H]12	2356329016	PTDXNVRQLVXJTB-ALLIFDDBSA-N	314.765	1.287	50	1	DDGF	
Cc1cc2c(cc1F)[C@H](c1c(F)cccc1B(O)O)NCC2	962148197	RKBVMWVTGPPTQM-MRXNPFEDSA-N	303.117	1.188	50	1	DDGF	
C[C@@H](C(=O)N/N=C\c1ccccc1)N1C(=O)c2ccccc2C1=O	473166686	FXBAFKJFLVVMFS-XHEYCZLTSA-N	321.336	1.821	50	1	DDGF	
COC1=CC=C/C(=C\NNC(=O)c2ccc3nc[nH]c3c2)C1=O	13120137	GELXTNKXPUUUII-DHZHZOJOSA-N	310.313	1.350	50	3	DDGF	
C[C@H](CS)C(=O)N[C@@H](B(O)O)c1ccc2ccccc2c1	1857546024	IQMDPFNHBHCYOR-QMTHXVAHSA-N	303.192	1.575	50	1	DDGF	
O=C1OC(=O)c2cc(-c3nc4cc([N+](=O)[O-])cnc4[nH]3)ccc21	586907277	VODUYFYUNLMIFT-UHFFFAOYSA-N	310.225	1.844	50	1	DDGF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnccc2B(O)O)N1	962945761	GQUGYWFBNLQNKH-ADLMAVQZSA-N	321.189	1.256	50	1	DDGF	
O=C(NN1C(=O)[C@@H](Cl)[C@H]1c1ccc(O)cc1)c1ccncc1	103296855	YOQAUCNUQLHOPP-QWHCGFSZSA-N	317.732	1.623	50	1	DDGF	
C[C@H](C(=O)N/N=C1\C(=O)Nc2ccccc21)c1ccc(O)cc1	72184166	HFJAQSOOVPZREN-JTQLQIEISA-N	309.325	1.968	50	1	DDGF	
O=C1C=C[C@@]2(O1)O[C@@H](c1ccccc1)[C@@H](O)[C@@H]2Br	653725051	SYBPSHPQPHQDND-MROQNXINSA-N	311.131	1.692	50	1	DDGF	
NNC(=O)c1ccc2nc(CC(=O)OCc3ccccc3)[nH]c2c1	587781488	KWMUEWLDWOPORW-UHFFFAOYSA-N	324.340	1.452	50	1	DDGF	
O=C(CCc1ccccc1)NNCc1ccc(O)c(O)c1O	1772649559	ATGAHZMIBUNKBZ-UHFFFAOYSA-N	302.330	1.557	50	1	DDGF	
O=C(N/N=C/c1ccccn1)c1cc2c(cc1[N+](=O)[O-])OCO2	28821128	ANRUFRBFTIHMLB-FRKPEAEDSA-N	314.257	1.482	50	1	DDGF	
N#CC1=C(N)[C@@H]2[C@@H](C=C1N)Oc1cc(O)ccc1[C@H]2C(C#N)C#N	101033724	OTZNNEGCUHTCMS-BZUAXINKSA-N	319.324	1.109	50	1	DDGF	
O=C(O)CC(=O)O[C@]12CCCC[C@@H]1[C@H]1CCCC[C@@]1(O)OO2	253633702	LPNWONUSPYMVNJ-FKGLVLAHSA-N	314.334	1.731	50	1	DDGF	
N#CC1=C(N)SC(N)=C(C#N)C1C1=CC=N[C@H]2C=CC=C[C@H]12	1857568498	NLQJPYJUTHWNQV-RNCFNFMXSA-N	307.382	1.859	50	1	DDGF	
Nc1nc(Nc2ccccc2)nc(C(=O)NNc2ccccc2)n1	103241500	YAYHMTUJHDPACB-UHFFFAOYSA-N	321.344	1.954	50	1	DDGF	
COc1ccccc1CC(=O)c1nc2cc(C(=O)NN)ccc2[nH]1	587930747	PJYLFZBTEHKAQH-UHFFFAOYSA-N	324.340	1.600	50	1	DDGF	
COc1cccc(/C=N\NC(=O)Nc2nnc(S)s2)c1	95585417	UYHORNAFBURWKB-SDQBBNPISA-N	309.376	1.991	50	1	DDGF	
O=C(NN1C(=O)[C@H](Cl)[C@H]1c1ccccc1)c1ccncc1	103296850	WHKUPRKCOXHXQT-CHWSQXEVSA-N	301.733	1.917	50	1	DDGF	
COc1ccc(/C=N/NC(=O)CN2N=C(C)CCC2=O)cc1	103220242	FHXJURTZKFURBH-CXUHLZMHSA-N	302.334	1.144	50	1	DDGF	
C/C(=N\NC(N)=O)c1ccc(OCCCc2c[nH]cn2)cc1	13813114	GYWPLFKAZIVXBG-YBFXNURJSA-N	301.350	1.814	50	1	DDGF	
CCOC1=C/C(=C/NNC(=O)c2cc(C3CC3)[nH]n2)C=CC1=O	15953244	BEGICYUZOHSLGK-MDZDMXLPSA-N	314.345	1.465	50	3	DDGF	
O=C(NO)c1cccc(C(=O)N/N=C/c2ccc(O)c(F)c2)c1	95809712	RXKBPWBMRLMEAL-CAOOACKPSA-N	317.276	1.414	50	1	DDGF	
O=C(N/N=C/c1ccc(C(=O)O)o1)c1cccc([N+](=O)[O-])c1	13442478	KKVWRMWBUAVJPC-VGOFMYFVSA-N	303.230	1.650	50	1	DDGF	
C=C(C)C=C=C1C[C@@H]2OC(C)(C)[C@H](O)C[C@]2(O)[C@@H](Cl)[C@H]1O	2356827953	IQXPOLODZMQJTG-LWAKFNKJSA-N	314.809	1.676	50	1	DDGF	
O=P(O)(O)Cc1ccc([C@@H](Cl)P(=O)(O)O)cc1	27559752	YKUBUTXEGJMBOW-QMMMGPOBSA-N	300.571	1.779	50	1	DDGF	
COC[C@@H](NC(C)=O)C(=O)NCc1ccc(N=C=S)cc1	27548826	QQFXDFRWUWIHTI-CYBMUJFWSA-N	307.375	1.188	50	1	DDGF	
NC(=O)c1cc(N(CCCl)CCCl)c([N+](=O)[O-])cc1N	28237224	JOCRWAFKANLGGY-UHFFFAOYSA-N	321.164	1.560	50	1	DDGF	
O=C(NNC[C@H](O)COc1ccccc1)c1ccccc1O	6581475	CKTQVJWQTJRMCI-LBPRGKRZSA-N	302.330	1.067	50	1	DDGF	
COc1ccc(OCC(=N)NNC(=O)c2ccncc2)cc1	1655311	CEUOXLGOEFVAJO-UHFFFAOYSA-N	300.318	1.381	50	1	DDGF	
O=C(CCc1ccc(O)cc1)N/N=C/c1c(O)cc(O)cc1O	49072074	RCHGILNHWLWYBJ-RQZCQDPDSA-N	316.313	1.592	50	1	DDGF	
O=C(NO)c1ccc(C(=O)N/N=C/c2ccc(O)c(F)c2)cc1	95809694	LDFRQYASOZDEMJ-CAOOACKPSA-N	317.276	1.414	50	1	DDGF	
CCN1N=C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@@H](Cl)C1=O	587381724	KJVUSRACSXZLJI-DZGCQCFKSA-N	321.764	1.737	50	1	DDGF	
O=CC1=C2Nc3ccccc3[C@]23CCN2CC(=CCO)[C@H]1C[C@@H]23	2356551339	AMUXRBXLNYRDMU-XVSDVWIESA-N	308.381	1.829	50	1	DDGF	
C=C1C(=O)O[C@@H]2[C@@H]3[C@@](OO)(C=C[C@@]3(C)OO)C(=C)C[C@H](O)[C@@H]12	238745699	BGIAGGJXJKYPSM-ABBQYLIMSA-N	310.302	1.068	50	1	DDGF	
NNC(=O)c1ccc2nc(-c3cc(F)cc([N+](=O)[O-])c3)[nH]c2c1	587160149	JCYFUOHTSMDWFJ-UHFFFAOYSA-N	315.264	1.881	50	1	DDGF	
N#C/C(C(=O)Nc1ccc(Cl)cc1)=C(/N)N1CCOCC1	6535886	FGCHOBQXCBPWRH-OUKQBFOZSA-N	306.753	1.305	50	1	DDGF	
O=C(CBr)NCCc1nc2cnc(Cl)[nH]c-2n1	586971323	PUELDFHXGOGPRY-UHFFFAOYSA-N	318.562	1.012	50	1	DDGF	
O=C(O)C[C@@H](N=C1C(=O)c2ccccc2C(=O)[C@@H]1Cl)C(=O)O	2356861728	UMQDHSMDZDHFMU-PSASIEDQSA-N	323.688	1.042	50	1	DDGF	
CC(=O)c1ccc2nc(CCNC(=O)CBr)[nH]c2c1	586971839	ZULJXOHXIQXRTC-UHFFFAOYSA-N	324.178	1.819	50	1	DDGF	
CC(C)=CC[C@@H]1O[C@]1(C)[C@]1(CO)OC(=O)CC[C@@]1(O)CCl	2356326063	UJAIFASNQZFBSW-MHEUCROKSA-N	318.797	1.538	50	1	DDGF	
Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)CCl)cc1	26674931	FKGREITWHQCAHX-NSHDSACASA-N	315.778	1.483	50	1	DDGF	
CC(=O)C1=C(O)/C(=C(\C)Nc2c(O)cccc2O)C(=O)OC1=O	169320191	WXZRTYBOOUNUMY-POHAHGRESA-N	319.269	1.268	50	1	DDGF	
COc1ccc([C@@H]2C(C#N)=C(N)N=C3SC(=S)NN32)cc1	1857762526	DETCELMWFBJBSD-SNVBAGLBSA-N	317.399	1.638	50	1	DDGF	
CC(=O)O[C@H]1C(C)(C)[C@@H]2C(=C(C=O)[C@H](C)C[C@@H]2O)[C@@]1(C)C=O	2356719930	LOZDGOGEQSPGNS-JQHXGTISSA-N	308.374	1.676	50	1	DDGF	
CN(C)CCSSCCCNC(=O)c1cnn(C)c1	618010548	ZLAOGEBPLADWKW-UHFFFAOYSA-N	302.469	1.483	50	1	DDGF	
COc1cc2c3c(c1)O[C@]1(C=NN(C)C(=O)[C@@H]1Cl)[C@@H](C2)C3=O	587418950	FNDGOAFJAHJNIM-DYQSUWPFSA-N	320.732	1.247	50	1	DDGF	
CO[C@@H]1C[C@@H](NC(=O)N(CCCl)N=O)[C@@H](OC)[C@@H](C)O1	26378519	IESPLVVSEPQBSU-IMSYWVGJSA-N	309.750	1.083	50	1	DDGF	
COC[C@@H](NC(C)=O)C(=O)NCc1cccc(N=C=S)c1	27548801	DDGQLFDRQVYNRX-CYBMUJFWSA-N	307.375	1.188	50	1	DDGF	
N=C(CCl)NCCC[C@@H](NC(=O)c1ccccc1)C(=O)O	95562290	WTWAPRMFIUHJRE-LLVKDONJSA-N	311.769	1.455	50	1	DDGF	
COCCOC(=O)/C(C#N)=C(/C)NCc1cnc(Cl)s1	103281005	GKVUNCIBIULJMS-NTMALXAHSA-N	315.782	1.873	50	1	DDGF	
COC(=O)CCCCCCC(=O)N/N=C/c1ccc(CO)o1	95808684	PXMOLQNSSWJLJJ-MHWRWJLKSA-N	310.350	1.736	50	1	DDGF	
CN(C)CCSSCCNC(=O)c1cccnc1O	618008234	VSIULHYYQPZVDX-UHFFFAOYSA-N	301.437	1.460	50	1	DDGF	
CC(C)(NC(=O)CCl)c1nc2cc(F)cc(C(=O)O)c2[nH]1	587009572	LRRBDPVRSIPGSU-UHFFFAOYSA-N	313.716	1.990	50	1	DDGF	
Nc1ncccc1C(=O)NNC(=O)c1cccc(C(F)(F)F)c1	1857646925	KHSYGGPEQUEGBQ-UHFFFAOYSA-N	324.262	1.757	50	1	DDGF	
C[C@@H]1CC[C@@H]2[C@@H](C)C(=O)N(CC=O)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	43394299	HYJIOJFWYGERJV-IBPNRKMYSA-N	323.389	1.879	50	1	DDGF	
COc1cncc2nc(CCNC(=O)CBr)[nH]c12	586971850	ZXFUWBASSVYHFG-UHFFFAOYSA-N	313.155	1.020	50	1	DDGF	
Cc1cc(=O)nc(NN2[C@@H](c3cccc(O)c3)C(=O)[C@H]2Cl)[nH]1	17218982	GNCILFLYAWIQGW-AAEUAGOBSA-N	320.736	1.302	50	1	DDGF	
Cc1nc(C)c(C(=O)N/N=C2\C(=O)Nc3ccccc32)s1	103219663	OVHIOHDQHFKIGJ-UHFFFAOYSA-N	300.343	1.846	50	1	DDGF	
C[C@H](c1nc2ccc(C(=O)NN)cc2[nH]1)n1cc(Cl)cn1	587079919	PAIRVIYKIFNPDE-SSDOTTSWSA-N	304.741	1.626	50	1	DDGF	
CC(C)C[C@H](NC(=O)NNC(=O)OCc1ccccc1)C(N)=O	27409144	OFFLVIOSLSTARL-LBPRGKRZSA-N	322.365	1.027	50	1	DDGF	
O=C(O)[C@@H]1CS[C@@H](c2ccccc2O)N1C(=O)CCl	71318418	HACGZIDVNLRLBF-KWQFWETISA-N	301.751	1.658	50	1	DDGF	
CC(=O)C1=C(O)/C(=C(\C)Nc2ccccc2O)C(=O)OC1=O	142043273	PHIIUFCKSMDYKB-XFFZJAGNSA-N	303.270	1.563	50	1	DDGF	
CO[C@@]12CCN(C)C[C@H]1[C@H](c1cccs1)C(C#N)=C(N)O2	71294390	GOPCHGQNUWQCPR-NJZAAPMLSA-N	305.403	1.850	50	1	DDGF	
O=C(Cc1ccc2c(c1)OCO2)N/N=C1\C(=O)Nc2ccccc21	72177168	DHDORXGSSWQVMF-UHFFFAOYSA-N	323.308	1.430	50	1	DDGF	
CC(=O)C1=C(O)/C(=C(\C)Nc2cc(N)cc(N)c2)C(=O)OC1=O	169320122	XCFMQAVPJDHIMT-WDZFZDKYSA-N	317.301	1.021	50	1	DDGF	
CCOC(=O)c1ccc(C(=O)NNC(=O)[C@H]2CC=CCC2)cc1	998273	ZWIWMAJVTNCIFU-LBPRGKRZSA-N	316.357	1.981	50	3	DDGF	
C/C(=N\NC(=O)c1ccccc1O)c1c(C(=O)O)noc1C	96937279	DBGFCSJOWMBXRU-VIZOYTHASA-N	303.274	1.541	50	1	DDGF	
COc1ccc(Cl)cc1C#Cc1cnn([C@@H](C)C(=O)NN)c1	587909366	PXZHVPDRINSJPL-JTQLQIEISA-N	318.764	1.496	50	1	DDGF	
O=C(NC12CC3CC(CC(C3)C1)C2)NP(=O)(N1CC1)N1CC1	43242003	RFSCKMLXAPNLFZ-UHFFFAOYSA-N	324.365	1.994	50	1	DDGF	
Cc1ccc(/C=C/[C@@](N)(S)NNC(=O)c2ccncc2)cc1	96910750	HUXZIUQXDUAXRK-FSNWXROXSA-N	314.414	1.880	50	1	DDGF	
COC(C)(C)[C@@H](Br)c1nc2c(O)nc(N)nc2[nH]1	586971163	NIGJFQAHWHKRBA-YFKPBYRVSA-N	316.159	1.502	50	1	DDGF	
O=C(CNc1cccc(-n2cncn2)c1)N/N=C/c1ccncc1	201287429	PHVMQBQLLXMBMT-AWQFTUOYSA-N	321.344	1.225	50	1	DDGF	
O=C(NNC(=O)c1cnccn1)c1ccc(Cl)c(Cl)c1	333511	LBNWKRQMRPSNBM-UHFFFAOYSA-N	311.128	1.858	50	3	DDGF	
COc1cc2c3c(c1)O[C@@](C)(CNC(=O)[C@H](C)Cl)[C@@H](C2)C3=O	587416744	DNUNVKHKYLAVFF-DCVWNHFUSA-N	323.776	1.945	50	1	DDGF	
C/C(=N\NC(=O)Cc1cc(O)n[nH]1)c1ccc([N+](=O)[O-])cc1	13109055	SVNGKQKCQKQFIE-RIYZIHGNSA-N	303.278	1.106	50	3	DDGF	
CC(=O)OC[C@H](C)[C@]12C=C[C@](C)(OO1)[C@H]1CC(=O)[C@H](C)[C@H]1C2=O	64446864	XGUDQUQWMXAERQ-VWPMSQDYSA-N	322.357	1.625	50	1	DDGF	
C=C(C)C=C=C1C[C@@H]2OC(C)(C)[C@H](O)C[C@]2(O)[C@H](Cl)[C@@H]1O	2356827954	IQXPOLODZMQJTG-QAUXFIGFSA-N	314.809	1.676	50	1	DDGF	
CCC/C(NC[C@@H]1CCCO1)=C(\C#N)C(=O)OCCOCC	35329192	CMJKLTFZGGYJBI-YCPJBFQXSA-N	310.394	1.912	50	1	DDGF	
C#CCNC(=O)C(C)(C)c1ccc(S(=O)(=O)/C=C/C#N)cc1	73311160	ZRVLYAGTAMNOAA-LFYBBSHMSA-N	316.382	1.525	50	1	DDGF	
COc1ccc2c(c1)c(CC(=O)NN)c(C)n2Cc1ccccn1	13445879	LBAXDVXXRKGADX-UHFFFAOYSA-N	324.384	1.934	50	1	DDGF	
C=C1C(=O)O[C@H](C2=C(C)[C@H](O)[C@@H](Cl)C2=O)[C@H]1CCC(C)=O	238770630	JWUMTWYVBGJABK-TWJQMWNJSA-N	312.749	1.321	50	1	DDGF	
Cc1cc2[nH]c(CCNC(=O)CBr)nc2c(C)n1	586970411	AFLRYPIORJKWPX-UHFFFAOYSA-N	311.183	1.628	50	1	DDGF	
NNC(=O)c1ccc2nc(CCC(=O)c3ccc(N)cc3)[nH]c2c1	587252327	YDOLZXVRMCTOBS-UHFFFAOYSA-N	323.356	1.564	50	1	DDGF	
CC1(C)CNP(=O)(Nc2ccc(S(N)(=O)=O)cc2)NC1	103223786	LFPCMQNMCIXBTR-UHFFFAOYSA-N	318.339	1.073	50	1	DDGF	
O=C(NN1C(=O)[C@H](Cl)[C@H]1c1ccccc1O)c1ccncc1	103295202	ORYBEPNLTKQSOR-CHWSQXEVSA-N	317.732	1.623	50	1	DDGF	
Cc1nc2ccccc2c(=O)n1NCC(=O)NNc1ccccc1	98083337	SVPLQNJWNUCXIV-UHFFFAOYSA-N	323.356	1.392	50	1	DDGF	
COc1cc(/C=C/C(=O)NNC(=O)c2ccccc2)ccc1O	299830811	PHRLBXFQMURZML-CSKARUKUSA-N	312.325	1.875	50	1	DDGF	
COc1cc2c3c(c1)O[C@](CCl)(c1cnnn1C)[C@@H](C2)C3=O	587418635	AGUASJWZJPQKRN-BONVTDFDSA-N	319.748	1.705	50	1	DDGF	
Cc1ccc(NNC(=O)[C@@H](O)[C@H](N)CSCC(C)C)cc1	27979922	MRADKKPLZOQAIU-KGLIPLIRSA-N	311.451	1.516	50	1	DDGF	
CC(C)(F)[C@@H](Br)c1nc2c(O)nc(N)nc2[nH]1	587086863	HXZUYGZJPACVOX-BYPYZUCNSA-N	304.123	1.825	50	1	DDGF	
NNC(=O)c1ccc2nc(C[C@H]3CCc4occc4C3=O)[nH]c2c1	586906610	DLYPKEWTQZKTPO-SECBINFHSA-N	324.340	1.747	50	1	DDGF	
CC1=C(C(=O)C(C)(C)C)N2C(=O)[C@H](Cl)[C@@H]2S(=O)(=O)C1	13887613	DYPDTFUSTIFRIN-CPCISQLKSA-N	305.783	1.080	50	1	DDGF	
CO[C@@]12CCN(C)C[C@H]1[C@H](c1ccc(F)cc1)C(C#N)=C(N)O2	71281069	KUQMKKPSRXPYMT-ZMSDIMECSA-N	317.364	1.928	50	1	DDGF	
CN(C)CCSSCCCNC(=O)c1ccc(N)nc1	618017139	GESYTNWNZDZMDJ-UHFFFAOYSA-N	314.480	1.727	50	1	DDGF	
NNC(=O)c1ccnc(-n2ncc3ccc(Cl)cc3c2=O)c1	587652743	HMCKJWMVWCOVMU-UHFFFAOYSA-N	315.720	1.038	50	1	DDGF	
COc1ccc(/C(C)=N/NC(=O)CN2N=C(C)CCC2=O)cc1	103221516	LFFPIQFYQFUOKW-SFQUDFHCSA-N	316.361	1.534	50	1	DDGF	
CCc1ccc(/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1	96929433	FGVZZVBFQWAMAU-CAOOACKPSA-N	315.333	1.812	50	1	DDGF	
CN(C)CCSSCCCNC(=O)c1ccnc(O)c1	618017298	NFAHMXXCQTXXSF-UHFFFAOYSA-N	315.464	1.850	50	1	DDGF	
O=C(Cc1ccc(F)cc1)NNCc1ccc(O)c(O)c1O	1772623417	WJFIXLCBCUBPKR-UHFFFAOYSA-N	306.293	1.306	50	1	DDGF	
O=C1C=CC([N+](=O)[O-])=C/C1=C\NNC(=O)c1c[nH]c2ccccc12	13126666	UJFLDQKGMUYQMO-CSKARUKUSA-N	324.296	1.586	50	3	DDGF	
CS(=O)(=O)N1C[C@H](CCl)c2cc([N+](=O)[O-])c(O)cc21	27430188	VMLXZRRKCZEBHZ-LURJTMIESA-N	306.727	1.402	50	1	DDGF	
O=C1C=CC([N+](=O)[O-])=C/C1=C\NNC(=O)[C@@H]1[C@H]2CCCC[C@H]21	263592030	FNFRQOJCOIICQN-NNEUACLESA-N	303.318	1.227	50	3	DDGF	
CN(CCBr)[P@](=O)(O)OC[C@@H]1CCCO1	27434453	OSWYGPCQSHQTCF-QMMMGPOBSA-N	302.105	1.609	50	1	DDGF	
CC(C)=CC=C1C[C@@H]2O[C@H](C(C)(C)O)C[C@]2(O)[C@@H](Cl)[C@@H]1O	2356461179	XLJUPGGTLAFLOF-JHZZJYKESA-N	316.825	1.911	50	1	DDGF	
CN(C)CCSSCCCNC(=O)c1cncn1C	618010040	OLDYVFRQIBNIOU-UHFFFAOYSA-N	302.469	1.483	50	1	DDGF	
Cc1cc2c(cc1F)[C@@](C)(c1ccc(B(O)O)c(F)c1)NCC2	962378903	VKCLNRIFNSXGJN-QGZVFWFLSA-N	317.144	1.362	50	1	DDGF	
O=C(NO)N/N=C/c1cccc(I)c1	27420556	TZOBVZSLULCTNE-BJMVGYQFSA-N	305.075	1.314	50	1	DDGF	
CCCCCC1=C(C=O)[C@H]2OC(C)(C)[C@H](O)C[C@]23O[C@@H]3C1=O	38440522	ODZUPGUSIOTTSS-MMTVNHQJSA-N	308.374	1.711	50	1	DDGF	
CCn1cc(C(=O)NN)c(=O)c2ccc(-c3ccncc3)cc21	5848308	SUSIXMYMANAMPM-UHFFFAOYSA-N	308.341	1.687	50	1	DDGF	
COc1ncccc1C(=O)NCCCSSCCN	618007928	UVWPOGHIXRCRIH-UHFFFAOYSA-N	301.437	1.550	50	1	DDGF	
Cc1cc(B(O)O)sc1[C@H]1NCCc2c1sc(C)c2C	963007242	HGCGPAIXJUNXAO-GFCCVEGCSA-N	307.249	1.650	50	1	DDGF	
CCOC1=CC(C=O)=C/C(=N\Nc2cccc([N+](=O)[O-])c2)C1=O	100528517	NEVJEQBSRXZIRW-GHRIWEEISA-N	315.285	1.991	50	3	DDGF	
O=C(CCCCCCC(=O)N/N=C/c1ccc(O)cc1)NO	95808233	MEHBBSQFHOQSGW-LFIBNONCSA-N	307.350	1.688	50	1	DDGF	
C[C@@]1(CCl)S[C@@H]2[C@@H](Br)C(=O)N2[C@H]1C(=O)O	26166652	RXBJCDPRAUPSIB-QXCXTELSSA-N	314.588	1.116	50	1	DDGF	
CC1=CC=C/C(=C\NNC(=O)c2ccc3c(c2)OCCO3)C1=O	15885193	CCZSOCYNCKMKAN-JLHYYAGUSA-N	312.325	1.661	50	3	DDGF	
Cn1cc([N+](=O)[O-])c(C(=O)N/N=C\c2c[nH]c3ccccc23)n1	33247296	CLGRTOVBOFQRGY-APSNUPSMSA-N	312.289	1.574	50	1	DDGF	
CC(C)(C)[Si](C)(C)OCCOCn1cc(F)c(=O)[nH]c1=O	195410592	MHLBLQMZBGWJEU-UHFFFAOYSA-N	318.421	1.672	50	1	DDGF	
CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1	372770	LVVGLUPSWGBGED-FRKPEAEDSA-N	300.318	1.704	50	3	DDGF	
O=C(N/N=C/c1ccc(O)cc1)c1nc(-c2ccc(O)cc2)no1	45393719	AWGPLMXCCFJQKB-RQZCQDPDSA-N	324.296	1.912	50	1	DDGF	
CC(=O)C1=C(O)/C(=C(\C)Nc2ccc(O)cc2)C(=O)OC1=O	141951250	UVFFSWBCINPSMB-XFFZJAGNSA-N	303.270	1.563	50	1	DDGF	
NNC(=O)c1ccc2nc(C[C@@H]3CCc4occc4C3=O)[nH]c2c1	586906614	DLYPKEWTQZKTPO-VIFPVBQESA-N	324.340	1.747	50	1	DDGF	
COC(C)(C)[C@@H](Br)c1nc2c(O)ncnc2[nH]1	586970534	CCTODERBDBAHJM-LURJTMIESA-N	301.144	1.920	50	1	DDGF	
N#CC1=C(N)Oc2c(ccc(N)c2N)[C@@H]1c1cccc([N+](=O)[O-])c1	38153965	SMTCZQJDIRIGOZ-ZDUSSCGKSA-N	323.312	1.977	50	1	DDGF	
CNC(=O)NC(=O)c1cccc(NC(=O)CBr)c1	40980281	YMEUIVPVHFBSFU-UHFFFAOYSA-N	314.139	1.089	50	1	DDGF	
Cc1ccc(C(=O)NC(N)=O)cc1NC(=O)CBr	40974101	IQCDHPDNECGYMC-UHFFFAOYSA-N	314.139	1.137	50	1	DDGF	
Cc1c(C(=O)NN)nnn1Nc1cc(Cl)ccc1Cl	42988607	DEQNKCDEQFMWCY-UHFFFAOYSA-N	301.137	1.372	50	1	DDGF	
NNC(=O)c1ccc2nc(Cc3csc4nccn34)[nH]c2c1	587039427	DVWSEUGMXWGREN-UHFFFAOYSA-N	312.358	1.466	50	1	DDGF	
NNC(=O)CCN1C(=O)c2ccccc2N[C@H]1c1ccccc1	473134180	GLVFDUUGWHVGPR-MRXNPFEDSA-N	310.357	1.633	50	1	DDGF	
CC1=Nc2ccccc2/C1=C/NNC(=O)CNC(=O)c1ccco1	104006909	OKKJOKJWGCGERO-UKTHLTGXSA-N	324.340	1.777	50	3	DDGF	
COc1ccc(C(=O)N/N=C(\C)c2c(C(=O)O)noc2C)cc1	96935534	YOLYEYBZIHKOOF-LZYBPNLTSA-N	317.301	1.844	50	1	DDGF	
CC1=NN2C(=N[C@H](C)[C@H]2C(=O)NNc2ccc(O)cc2)S1	299865561	UHYGPSUTLOCMAR-HQJQHLMTSA-N	305.363	1.344	50	1	DDGF	
NNC(=O)c1ccc(-n2ncc3ccc(Cl)cc3c2=O)cc1	587652370	CVXFNLDHDHRMJO-UHFFFAOYSA-N	314.732	1.643	50	1	DDGF	
O=C(CCc1ccc(O)cc1)NNCc1ccc(O)c(O)c1O	1772624607	IRQXXVYPARARJP-UHFFFAOYSA-N	318.329	1.263	50	1	DDGF	
O=C(O)CC(=O)O[C@]12CCCC[C@@H]1[C@@H]1CCCC[C@@]1(O)OO2	169314503	LPNWONUSPYMVNJ-DRABBMOASA-N	314.334	1.731	50	1	DDGF	
N=C(N)c1ccc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c2c1	586905735	ACLNQRBVPGXBOZ-UHFFFAOYSA-N	306.281	1.825	50	1	DDGF	
COC(=O)/C(C#N)=C1\SCC(=O)N1c1ccc(OC)cc1F	584905328	XAORSEKHZCMSPW-LCYFTJDESA-N	322.317	1.822	50	1	DDGF	in-vitro
C=C1C(=O)O[C@@H]2/C=C(/COC(C)=O)CC/C=C(/C=O)C[C@H](O)[C@@H]12	15109486	JUPBOGOLFJPVQW-XTABPTAOSA-N	320.341	1.244	50	1	DDGF	
Cc1ccc(S(=O)(=O)N(C)NC(=O)c2ccccc2)cc1	28756004	XRNRZCLQBNIRNZ-UHFFFAOYSA-N	304.371	1.961	50	1	DDGF	
NS(=O)(=O)c1ccc(-n2cc(CCCCCl)nn2)cc1	299835569	WKWAXSCEEVXYNR-UHFFFAOYSA-N	314.798	1.476	50	1	DDGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1cnn(C)n1)[C@@H](C2)C3=O	587422703	RIXKEFRFYBCUHN-ZUZCIYMTSA-N	319.748	1.705	50	1	DDGF	
CS(=O)(=O)N1C[C@H](CCl)c2ccc(NCCN)cc21	1650112	WZIXPOHQGUBHLZ-VIFPVBQESA-N	303.815	1.159	50	1	DDGF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C=O)[C@H](O)[C@@H](OCC)[C@@H]12	238775744	XBEGAIQGFSZRBK-CZJKUCMCSA-N	306.358	1.716	50	1	DDGF	biogenic
C[C@H]1CCC(=O)N1CC#CCN(C)CCCBr	29396594	PWWUXFZLMMQLOU-LBPRGKRZSA-N	301.228	1.718	50	1	DDGF	
CCOCCOC(=O)/C(C#N)=C(\NC[C@@H]1CCCO1)SC	35329165	FZVXXSUNOIJIRT-UMAGAQSHSA-N	314.407	1.433	50	1	DDGF	
O=c1nc(N2CCOCC2)oc2ccc(OCCCl)cc12	64436332	YBAKPHXNJFBDPB-UHFFFAOYSA-N	310.737	1.642	50	1	DDGF	
CN(C)c1ccc(/C=N\NC(=O)[C@@H]2COc3ccccc3O2)o1	15973784	UUEOYLHPWXEMAE-DUPVFGOHSA-N	315.329	1.636	50	1	DDGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1cnn(C)n1)O2	587371968	IUPHUGIAMBTRGZ-CQSZACIVSA-N	306.753	1.805	50	1	DDGF	
O=C(CCCC[C@@H]1CCSS1)NCCS(=O)(=O)O	34269363	MWNSABYZRPRURL-SECBINFHSA-N	313.466	1.705	50	1	DDGF	
CC1(C)OO[C@]23CCCC[C@H]2[C@@H](CC(=O)O)C(=O)O[C@@H]3O1	43379866	SAIMFZRSNADPBO-XSPYEYLBSA-N	300.307	1.604	50	1	DDGF	
Cc1ccc(S(=O)(=O)CC(=O)NNC2=CCCC(=O)C2)cc1	957908142	YMZZECSETRLHSQ-UHFFFAOYSA-N	322.386	1.026	50	1	DDGF	
CCOCCOC(=O)/C(C#N)=C(/NC[C@H]1CCOC1)SC	103224050	PGJUCTXUYGVAER-LPJIALBHSA-N	314.407	1.290	50	1	DDGF	
CCN(N=O)C(=O)Nc1ccc([C@@H]2CC(=O)N(C)C2=O)cc1	100874991	JJXWSLWHJYRYLD-NSHDSACASA-N	304.306	1.694	50	1	DDGF	
CCN(CC)C1=CC(=O)/C(=C/NNC(=O)c2ccco2)C=C1	13122809	HFKRDQYDGSXKKC-VAWYXSNFSA-N	301.346	1.763	50	3	DDGF	
O=C(N/N=C/c1cn(-c2ccc(F)cc2)nn1)c1ccncc1	72181494	WOSFPBBBUSKLTM-GIJQJNRQSA-N	310.292	1.565	50	1	DDGF	
N#C/C(=C(/O)CSc1nc(N)n[nH]1)c1nc2ccccc2[nH]1	101491977	ORNJVQSXSQXYLH-YFHOEESVSA-N	313.346	1.848	50	1	DDGF	
O=CC1=CCC[C@@H](C(=O)O)[C@]2(C1)Oc1ccc(O)cc1C2=O	1772642127	TWZIYFUINRYVHC-LRDDRELGSA-N	302.282	1.716	50	1	DDGF	
COC(=O)[C@@H]1CCC=C(C=O)C[C@]12Oc1ccc(O)cc1C2=O	2356335050	SDFJPBYTEBEOLV-GUYCJALGSA-N	316.309	1.805	50	1	DDGF	
C=C1C(=O)O[C@@H]2CC(C=O)=CCCC(COC(C)=O)=C[C@H](O)[C@H]12	2356691228	BYCPFZFTIITTGD-XHSDSOJGSA-N	320.341	1.244	50	1	DDGF	
COC1=C/C(=C/NNC(=O)c2cc3ccccc3[nH]2)C=CC1=O	13119022	CHNPBLAXEFRAGS-ZHACJKMWSA-N	309.325	1.955	50	3	DDGF	
C[C@H]1CN([C@H](C)C(=O)NNC(=O)c2ccc(F)cc2)C[C@H](C)O1	102525779	MQTAUJSXOJZCIC-SDDRHHMPSA-N	323.368	1.084	50	1	DDGF	
O=c1oc([C@@H](O)[C@H](O)C(Cl)Cl)cc2cc(O)cc(O)c12	2356324083	PJUHUHPNOWRPNZ-ZJUUUORDSA-N	321.112	1.402	50	1	DDGF	
COCC(=O)NNc1[nH]c(-c2ccc(OC)cc2)cc1C#N	40900267	JHLYAQGDYJZMQP-UHFFFAOYSA-N	300.318	1.651	50	1	DDGF	
N#CC1=C(N)N2C(=N)CSC2=C(C(N)=O)[C@@H]1c1ccccc1	4179221	CLBBTUAESHTOAG-LLVKDONJSA-N	311.370	1.201	50	1	DDGF	
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])o1	58576150	WBAACLKZKVVGDK-NTUHNPAUSA-N	304.218	1.860	50	1	DDGF	
COC(C)(C)[C@H](Br)c1nc2cnnc(O)c2[nH]1	586971038	KVGCOPWXCDSYND-SSDOTTSWSA-N	301.144	1.920	50	1	DDGF	
O=C(NCCc1ccccc1)NNC(=O)c1cc([N+](=O)[O-])c[nH]1	31027316	GDGSXTNBIZVWIC-UHFFFAOYSA-N	317.305	1.110	50	1	DDGF	
N#Cc1ccc(OCc2nc3ccc(C(=O)NN)cc3[nH]2)cc1	587190670	MKCRJOYZLSTJSF-UHFFFAOYSA-N	307.313	1.617	50	1	DDGF	
CCOC(=O)[C@]1(NC(=O)NNC(=O)c2ccccc2)CC1(C)C	84704567	CNAJEVRTNQPQIG-MRXNPFEDSA-N	319.361	1.362	50	1	DDGF	
N[C@H](CCl)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	587010427	KHUDRCCUNNPOGE-SECBINFHSA-N	318.768	1.861	50	1	DDGF	
NNC(=O)c1cccc(-n2ncc3ccc(Cl)cc3c2=O)n1	587652349	CKTYPPKNIXQZJV-UHFFFAOYSA-N	315.720	1.038	50	1	DDGF	
COc1ccc2nc(CCNC(=O)CBr)[nH]c2n1	586971316	PPLSWGLENSTRQP-UHFFFAOYSA-N	313.155	1.020	50	1	DDGF	
O=C(CCSCCCl)Nc1ccc(P(=O)(O)O)cc1	1559209	XFHFMRAABAMFAP-UHFFFAOYSA-N	323.738	1.790	50	1	DDGF	
CCN1C(=O)/C(=N\NC(=O)[C@H](O)c2ccccc2)c2ccccc21	100543044	ZMPWDQUOQNEZQD-URTGMZOISA-N	323.352	1.607	50	3	DDGF	
CC1(C)[C@H]2CC[C@@H](C/N=C(\N)CSS(=O)(=O)O)[C@@H]1C2	31723405	VOOABHIKMGRJFC-GUBZILKMSA-N	306.453	1.952	50	1	DDGF	
COc1cc(O)ccc1/C=N/NC(=O)Cc1cccc(O)c1	299820098	GWCMWZLSDFLMMS-LICLKQGHSA-N	300.314	1.799	50	1	DDGF	
COc1nccc2nc(CCNC(=O)CBr)[nH]c12	586971006	JXJJWECXGRFPKO-UHFFFAOYSA-N	313.155	1.020	50	1	DDGF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)NN	587868498	MZSLLAFOQMYFAB-UHFFFAOYSA-N	301.228	1.404	50	1	DDGF	
O=C(CCCCC(=O)N/N=C/c1ccc2ccccc2n1)NO	95808758	JNUPWJGDDXFKPA-GZTJUZNOSA-N	314.345	1.751	50	1	DDGF	
COc1cc2c3c(c1)O[C@@](CCl)(COC(C)=O)[C@@H](C2)C3=O	587418624	UNKVAVNEYOFILW-NHYWBVRUSA-N	310.733	1.983	50	1	DDGF	
Cn1nnnc1SCC(=O)N/N=C/c1ccccc1Cl	95559574	IEAIOXWIGBCYOU-AWNIVKPZSA-N	310.770	1.106	50	1	DDGF	
NC(=O)c1ccc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c2c1	586905760	BDXSEVUTOUIUAT-UHFFFAOYSA-N	307.265	1.639	50	1	DDGF	
CC1=NN(CC(=O)N/N=C(\C)c2ccc(C)cc2)C(=O)CC1	103220163	LKDQXJACACAOLV-GHRIWEEISA-N	300.362	1.834	50	1	DDGF	
CN1C(=O)[C@H](CCNC(=O)CCl)[C@@](C)(c2ccccc2)C1=O	169332926	MEKFUKJSKGPLJA-BLLLJJGKSA-N	322.792	1.304	50	1	DDGF	
O=c1cc(/C=C/C(Br)Br)[nH]c(=O)[nH]1	28254742	XDVLFKCQVZZMCS-OWOJBTEDSA-N	309.945	1.192	50	1	DDGF	
C[C@@H](Br)C(=O)Nc1cc(C(=O)NC(N)=O)cs1	40424708	BZDOVBHLYSLNQS-SCSAIBSYSA-N	320.168	1.279	50	1	DDGF	
C#CCOc1ccc(-c2nc3cc(C(=O)NN)ccc3[nH]2)cc1	587563146	FMRIOLVVPSVODK-UHFFFAOYSA-N	306.325	1.845	50	1	DDGF	
N#C/C(=C\c1ccc(OCC(=O)O)c(Cl)c1Cl)C(N)=O	169344889	BCWJMEKGQSWGGI-XVNBXDOJSA-N	315.112	1.849	50	1	DDGF	
CN(C)S(=O)(=O)c1cccc2nc([C@H](N)CCl)[nH]c12	587012730	YPJXAJNUVXXHPK-SSDOTTSWSA-N	302.787	1.052	50	1	DDGF	
NNC(=O)c1ccc2[nH]c(-c3n[nH]c4c(F)cccc34)nc2c1	587176222	IFNWREYHERCIIU-UHFFFAOYSA-N	310.292	1.849	50	1	DDGF	
COC1=CC(=CNNC(=O)NC2CCCCC2)C=C(OC)C1=O	13120536	BUWDWIXUUNYFGU-UHFFFAOYSA-N	321.377	1.650	50	3	DDGF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)CCC(=O)NN	587870287	DDTFQIZRLLQAPP-UHFFFAOYSA-N	320.324	1.498	50	1	DDGF	
CC(C)(C)C1=CC(=CNOCC(=O)NN)C=C(C(C)(C)C)C1=O	13123288	VZNVYEHBAOIQLF-UHFFFAOYSA-N	321.421	1.909	50	3	DDGF	
CC1(C)C=C2C(=NN(c3ccc(CCO)cc3)C(N)=C2C#N)CO1	13838709	YMDRBRIDRWTTIV-UHFFFAOYSA-N	324.384	1.826	50	1	DDGF	
CCOCCOC(=O)/C(C#N)=C(\NC[C@@H]1CCOC1)C(C)C	35329453	FPIWLJDVIZLCBD-YCPJBFQXSA-N	310.394	1.626	50	1	DDGF	
Cc1cccc2c1/C(=N/NC(=O)Cc1ccc(O)cc1)C(=O)N2	72182360	PROHLVUYDQPCOS-UHFFFAOYSA-N	309.325	1.716	50	1	DDGF	
COC(C)(C)[C@H](Br)c1nc2c(O)nc(N)nc2[nH]1	586971159	NIGJFQAHWHKRBA-RXMQYKEDSA-N	316.159	1.502	50	1	DDGF	
CC[n+]1cccc(C(=O)OCCN(CCCl)CCCl)c1	96937789	TUISCJXEQYGYMM-UHFFFAOYSA-N	320.240	1.930	50	1	DDGF	
COc1ccc(N/C(C)=C2\C(=O)OC(=O)C(C(C)=O)=C2O)cc1	142300669	RSTZYNYHPPRXER-WQLSENKSSA-N	317.297	1.866	50	1	DDGF	
COC(=O)c1ccnc2[nH]c(C(C)(C)NC(=O)CCl)nc12	587009615	NKPREPJMQJWQLK-UHFFFAOYSA-N	310.741	1.335	50	1	DDGF	
C[C@@H](C(=O)N/N=C1\C(=O)Nc2ccccc21)c1ccc(O)cc1	72184167	HFJAQSOOVPZREN-SNVBAGLBSA-N	309.325	1.968	50	1	DDGF	
CC[C@@]1([C@@H](Cl)C(=O)OC)NCCc2c(C(=O)O)cccc21	963136811	GRDLSALEHJMXIC-SWLSCSKDSA-N	311.765	1.916	50	1	DDGF	
COC1=C(Br)[C@H](O)[C@](O)(C#N)C=C1Br	1911578101	QOXOWFRYEADEPC-JGVFFNPUSA-N	324.956	1.147	50	1	DDGF	
Cc1ccsc1/C=N/NC(=O)c1cccc(C(=O)NO)c1	95808799	COLBPAAOWDKFGT-OVCLIPMQSA-N	303.343	1.939	50	1	DDGF	
COC[C@H](NC(C)=O)C(=O)NCc1cccc(N=C=S)c1	27548806	DDGQLFDRQVYNRX-ZDUSSCGKSA-N	307.375	1.188	50	1	DDGF	
COC(=O)Cc1n[nH]c2c1[C@H]([C@@H]1C=CCCC1)C(C#N)=C(N)O2	4010285	AWRPSJDSMLJPIV-NOZJJQNGSA-N	314.345	1.651	50	3	DDGF	
C=C(C)C=C=C1C[C@@H]2OC(C)(C)[C@H](O)C[C@]2(O)[C@H](Cl)[C@H]1O	2356827952	IQXPOLODZMQJTG-JSCAWPJGSA-N	314.809	1.676	50	1	DDGF	
CC1=C(C(N)=O)[C@@H](c2ccncc2)C(C#N)=C2SCC(=O)N12	13216430	ICIBIWCDHWQFBW-ZDUSSCGKSA-N	312.354	1.249	50	1	DDGF	
O=C(CCCCCCC(=O)N/N=C/c1cc(O)ccc1O)NO	62233499	KFTHGEBNFBBERZ-MHWRWJLKSA-N	323.349	1.394	50	1	DDGF	
COc1cc(O)c2c(=O)oc([C@@H](O)[C@H](O)CCl)cc2c1	13385953	FJYFQXJJSFYJQV-SKDRFNHKSA-N	300.694	1.140	50	1	DDGF	biogenic
NNC(=O)c1ccc2[nH]c(-c3ccc4oc(=O)ccc4c3)nc2c1	586918207	LSCBGIAGNBZSQW-UHFFFAOYSA-N	320.308	1.940	50	1	DDGF	
NS(=O)(=O)c1cccc2nc(/C=C\CBr)[nH]c12	586972755	AXWWEBKXRZAOJU-DJWKRKHSSA-N	316.180	1.618	50	1	DDGF	
Cc1oc(-c2nc3cc(C(=O)NN)ccc3[nH]2)cc1[N+](=O)[O-]	587269634	XHWGCVYJWIWXRJ-UHFFFAOYSA-N	301.262	1.643	50	1	DDGF	
Cc1nc2ccccc2n(CC(=O)N/N=C/c2ccccc2)c1=O	207929939	QSXJPALZTUWYAB-YBFXNURJSA-N	320.352	1.855	50	1	DDGF	
CCOC(=O)C(C#N)=C(N)c1cc2cccc(OC)c2oc1=O	2356365248	ITNWGRYYRCWUFU-UHFFFAOYSA-N	314.297	1.558	50	1	DDGF	
COC(=O)C[C@@]1(CCl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587417882	QFFNMGCNHJZTGY-BMIGLBTASA-N	310.733	1.983	50	1	DDGF	
Cc1ccnn1CC(=O)NN/C=C1\C=NN=C1c1ccccc1	13118944	NBOZTWBRSKTCDU-NTEUORMPSA-N	308.345	1.185	50	3	DDGF	
N#Cc1nc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c2nc1C#N	586906642	OTUREUKOUABDPL-UHFFFAOYSA-N	316.236	1.074	50	1	DDGF	
O=C(CNc1ccc(Br)cc1)NNC1=NCCC1	6189437	HNVPPBMRTCQTPC-UHFFFAOYSA-N	311.183	1.674	50	3	DDGF	
NNC(=O)c1ccc2nc(-c3cccc(N)c3C(=O)O)[nH]c2c1	587248178	HGCSSXQKKYILIY-UHFFFAOYSA-N	311.301	1.114	50	1	DDGF	
CC(C)(F)[C@H](Br)c1nc2c(O)nc(N)nc2[nH]1	587086867	HXZUYGZJPACVOX-SCSAIBSYSA-N	304.123	1.825	50	1	DDGF	
CCOC(=O)[C@@H](Cl)[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587417294	LAYIDXDUODHNMG-LJWDBELGSA-N	310.733	1.982	50	1	DDGF	
N#Cc1nc2nc(CCCCBr)[nH]c2nc1C#N	586972415	QEZOGTCBBFDSAJ-UHFFFAOYSA-N	305.139	1.814	50	1	DDGF	
C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@H]2CCCl	13644606	NGWSFRIPKNWYAO-XWKQNIGYSA-N	313.781	1.133	50	1	DDGF	
C=C1C[C@H](O)[C@@H]2[C@H](OC(=O)[C@]2(O)CCl)[C@@H]2C(C)=C(O)C[C@H]12	2356329019	PTDXNVRQLVXJTB-WWKATJTOSA-N	314.765	1.287	50	1	DDGF	
Cc1c(OCCCl)ccc2c(=O)nc(N3CCOCC3)oc12	28713181	BYMORWKSFHLEPN-UHFFFAOYSA-N	324.764	1.951	50	1	DDGF	
COc1ccc([C@H]2C[C@H]2C(=O)NNC(=O)c2ccncc2)cc1	49070799	SRZCSOQITFVKFA-HUUCEWRRSA-N	311.341	1.655	50	1	DDGF	
CC(=O)OC[C@H](C)[C@]12C=C[C@](C)(OO1)[C@H]1C[C@H](O)[C@H](C)[C@H]1C2=O	64447857	IIABYJCYJYZWIQ-JAMBZQLQSA-N	324.373	1.417	50	1	DDGF	
O=C1NC(=O)N(Cc2csc(-c3ccccn3)n2)C[C@H]1Cl	618014235	ONTBGTXFVFPJTE-SECBINFHSA-N	322.777	1.864	50	1	DDGF	
N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1cncc[n+]1[O-]	1857558986	POHLMUYIVRVPTH-YCRREMRBSA-N	300.230	1.099	50	1	DDGF	
N#CC1=C(N)[C@H]2[C@H](C(C#N)C#N)c3cc(O)ccc3O[C@H]2C=C1N	101004841	NTCOGEPYVAXZND-ARFHVFGLSA-N	319.324	1.109	50	1	DDGF	
Cc1nn(C)cc1/C=N\NC(=O)Cc1ccc([N+](=O)[O-])cc1	13111554	SGZKHIJRFAJTSU-NVNXTCNLSA-N	301.306	1.330	50	3	DDGF	
C/C(NNC(=O)c1c(C)nc2ccccn12)=C1/C=CC(=O)C=C1O	100558580	XIAWAPZJQJQOAI-JLHYYAGUSA-N	324.340	1.732	50	3	DDGF	
COc1ccc(Cl)cc1C#Cc1c(C(=O)NN)n[nH]c1C	587903684	MQLOLTXZWCFLOS-UHFFFAOYSA-N	304.737	1.383	50	1	DDGF	
CCOC(=O)CN1C(=O)[C@@H](OC)[C@@H]1C(C)(C)SSC	73169672	MVQITUONJHUASP-VHSXEESVSA-N	307.437	1.565	50	1	DDGF	
N#Cc1ccc(/C=N/NC(=O)c2ccc(C(=O)NO)cc2)cc1	95808975	OOHCWCGLGJEZGL-VCHYOVAHSA-N	308.297	1.441	50	1	DDGF	
N=C(CCl)NCCCC[C@@H](NC(=O)c1ccccc1)C(N)=O	95558659	LXHVEMWJSQIYGG-GFCCVEGCSA-N	324.812	1.246	50	1	DDGF	
NCCSSCCNC(=O)C(=O)c1c[nH]c2ccccc12	618008013	WFVUFDPWMSRXIK-UHFFFAOYSA-N	323.443	1.807	50	1	DDGF	
N#CC1=C(N)[C@H]2[C@@H](C=C1N)Oc1cc(O)ccc1[C@H]2C(C#N)C#N	101033720	OTZNNEGCUHTCMS-OAGGEKHMSA-N	319.324	1.109	50	1	DDGF	
CNc1cccc(N/C(C)=C2\C(=O)OC(=O)C(C(C)=O)=C2O)c1	169316777	RVWPBQWQKHPOEO-WQLSENKSSA-N	316.313	1.899	50	1	DDGF	
CC(C)(SCc1nc2ccc(C(=O)NN)cc2[nH]1)C(=O)O	586960468	WJROPMJBDMROQX-UHFFFAOYSA-N	308.363	1.263	50	1	DDGF	
COC(=O)C[C@]1([C@H](C)Cl)C[C@H](C)[C@](C)(OC(C)=O)C(=O)O1	2356381252	FNWKAYFYQBCPBY-WBRVRECLSA-N	320.769	1.820	50	1	DDGF	
O=C(CBr)NCCc1nc2cncc(Cl)c2[nH]1	586970828	HOVGJVUBCAXCLQ-UHFFFAOYSA-N	317.574	1.665	50	1	DDGF	
O=C(/C=C(\O)c1ccccc1)C(=O)NNC(=O)c1ccccc1	18209281	ITLWLZXCJOTNDS-KAMYIIQDSA-N	310.309	1.616	50	3	DDGF	
CN(C)CCSSCCNC(=O)CCN1CCCC1=O	618009285	AODDUJHLXQFSND-UHFFFAOYSA-N	319.496	1.058	50	1	DDGF	
O=C(NNc1ncnc2sc3c(c12)CCC3)c1cnccn1	1772585052	SHLMQBVOBNXVJR-UHFFFAOYSA-N	312.358	1.727	50	1	DDGF	
COCCC(=O)NNc1[nH]c(-c2ccccc2)cc1C(=O)OC	40913897	AXWURGSDELOLQL-UHFFFAOYSA-N	317.345	1.948	50	1	DDGF	
NNC(=O)c1ccc2nc(-c3ccccc3/C=C/C(=O)O)[nH]c2c1	586878739	HEDLYCKRFZHNML-SOFGYWHQSA-N	322.324	1.931	50	1	DDGF	
CC1(C)C=C2C(=NN(c3ccc(CO)cc3)C(N)=C2C#N)CO1	13838671	VRVQBXWOOVUWGF-UHFFFAOYSA-N	310.357	1.784	50	1	DDGF	
COc1ccc(Cl)cc1C#Cc1cccnc1C(=O)NN	587903708	XNSYYYYETYCWNE-UHFFFAOYSA-N	301.733	1.747	50	1	DDGF	
CC1(C)N=C(N)N=C(N)N1c1cccc(CCC(=O)CCl)c1	13446230	DOOOAYUEUGEVMH-UHFFFAOYSA-N	321.812	1.613	50	1	DDGF	
N#CCC(=O)NC1=C(C#N)[C@H]2CCCN2C(=O)N1c1ccccc1	103152770	VOOXKAUHVAUBSI-CQSZACIVSA-N	321.340	1.856	50	1	DDGF	
COc1cc(O)c2c(=O)oc([C@H](O)[C@@H](O)CCl)cc2c1	13385954	FJYFQXJJSFYJQV-JOYOIKCWSA-N	300.694	1.140	50	1	DDGF	biogenic
COc1cc2c3c(c1)O[C@]1(C=NN(C)C(=O)[C@H]1Cl)[C@@H](C2)C3=O	587418964	FNDGOAFJAHJNIM-JBCWJZNQSA-N	320.732	1.247	50	1	DDGF	
Cc1c(C(=O)N/N=C/c2ccncc2)nnn1Nc1ccccc1	40876163	YZJGKVZRLHONNE-WOJGMQOQSA-N	321.344	1.621	50	1	DDGF	
Cc1ncsc1CCc1nc2ccc(C(=O)NN)cc2[nH]1	587028606	XDODXRBXWFRSCP-UHFFFAOYSA-N	301.375	1.717	50	1	DDGF	
Cn1nc(C(F)(F)F)cc1-c1nc2ccc(C(=O)NN)cc2[nH]1	587116764	DCEYANHILOWFBM-UHFFFAOYSA-N	324.266	1.586	50	1	DDGF	
O=C(NCCO)c1ccc(CBr)c([N+](=O)[O-])c1	72124607	OLYOZPVGMNPAQV-UHFFFAOYSA-N	303.112	1.212	50	1	DDGF	biogenic
CN(C)CCSSCCCNC(=O)c1ccnc(N)c1	618017748	YDYRWOWLJLGGAG-UHFFFAOYSA-N	314.480	1.727	50	1	DDGF	
C#CCn1cc(C(=O)NN)c(=O)c2cccc(C(F)(F)F)c21	96934451	VOCUYDHJNJLSGA-UHFFFAOYSA-N	309.247	1.257	50	1	DDGF	
NNC(=O)c1ccc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c2c1	586900289	BEWRPZSTJOIYPY-WFASDCNBSA-N	308.341	1.735	50	1	DDGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=NN(C)C(=O)[C@@H]1Cl)O2	587382019	MMCJJWNYGBQVLJ-JSGCOSHPSA-N	307.737	1.346	50	1	DDGF	
Cc1sc2c(c1C)CCN[C@H]2c1ccc(B(O)O)cc1F	963025711	OUFYZUVPFQTPCN-AWEZNQCLSA-N	305.183	1.419	50	1	DDGF	
CC1(C)N=C(N)N=C(N)N1c1ccc(CCC(=O)CCl)cc1	17040323	VWHUFXSHTQQMPS-UHFFFAOYSA-N	321.812	1.613	50	1	DDGF	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)NNC=C1C=CC(=O)C=C1)OC2=O	13122752	DHKCDTIMOXPPCJ-SJORKVTESA-N	316.357	1.308	50	3	DDGF	
O=C(NN1C(=O)[C@@H](Cl)[C@H]1c1ccccc1)c1ccncc1	103296846	WHKUPRKCOXHXQT-QWHCGFSZSA-N	301.733	1.917	50	1	DDGF	
O=C1C=CC([N+](=O)[O-])=C/C1=C\NNC(=O)C1[C@@H]2CCCC[C@@H]12	100527779	FNFRQOJCOIICQN-SVKHLYGUSA-N	303.318	1.227	50	3	DDGF	
C=C(C=O)[C@@H]1CC[C@@H](C(=O)O)[C@H]1C(=O)c1cc(O)ccc1O	2356728621	PLGMDEYIMRPUAI-WDMOLILDSA-N	304.298	1.763	50	1	DDGF	
COC(=O)c1cc(-c2ccc(OC)cc2)[nH]c1NNC(C)=O	40408534	MYXAZDCVFYZBMA-UHFFFAOYSA-N	303.318	1.940	50	1	DDGF	
N#CC1=C(N)[C@H]2[C@@H](CC1=N)Oc1cc(O)ccc1[C@@H]2C(C#N)C#N	169718730	FXTLPHXEAUTXLU-PMPSAXMXSA-N	319.324	1.676	50	1	DDGF	
O=CC=Cc1ccc2c3c(c(O)c(O)c2c(=O)c1O)OCC=C3	2356698719	LGEGGLGCDBDPHA-UHFFFAOYSA-N	312.277	1.935	50	1	DDGF	
COC(C)(C)[C@H](Br)c1nc2c(N)ncnc2[nH]1	586971706	XBXOWWCIBRJCNH-ZCFIWIBFSA-N	300.160	1.796	50	1	DDGF	
COc1cccc(/C=N/NC(=O)c2sc(N)nc2C)c1OC	140634	ZSLHYHXQTPUMHR-FRKPEAEDSA-N	320.374	1.815	50	1	DDGF	
O=c1oc([C@H](O)[C@@H](O)C(Cl)Cl)cc2cc(O)cc(O)c12	2356324082	PJUHUHPNOWRPNZ-VHSXEESVSA-N	321.112	1.402	50	1	DDGF	
C[C@@H]1CC[C@H]2CC(=O)O[C@@H]3O[C@]4(CC(=O)O)CC[C@@H]1[C@@]23OO4	101873031	YIZJGEGVVOAWGI-GOZBUOGSSA-N	312.318	1.604	50	1	DDGF	
C=C(C=O)[C@@H]1CC[C@H](C(=O)OC)[C@]12Oc1ccc(O)cc1C2=O	2356335293	XHAIZAIMQFIIRF-OGHNNQOOSA-N	316.309	1.660	50	1	DDGF	
CCOCc1ccc(-c2nc3cc(C(=O)NN)ccc3[nH]2)o1	586902150	AWTHTDMWJYHJIO-UHFFFAOYSA-N	300.318	1.963	50	1	DDGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1cnon1)[C@@H](C2)C3=O	587423259	UNUKFPMQLYEQKK-LKFCYVNXSA-N	306.705	1.960	50	1	DDGF	
COC(=O)C[C@@]1(CCl)NC[C@H]2CC(=O)N(C)c3cccc1c32	963021075	GLRJYAOQXIJLQX-HWPZZCPQSA-N	322.792	1.737	50	1	DDGF	
O=C1C[C@@H]2[C@@H](Br)C(=O)C(Br)=C[C@]2(O)C1	2356616453	XMIYHNJXJJWPTQ-SLBFFKMLSA-N	323.968	1.322	50	1	DDGF	
CC(=O)CC[C@H]1[C@H](C)C(=O)O[C@@H]1C1=C(C)[C@H](O)[C@@H](Cl)C1=O	523041731	OQUNSGUJYODOLY-RIGHZXNJSA-N	314.765	1.401	50	1	DDGF	biogenic
O=C(Cc1ccncc1)N/N=C/c1cc2ccccc2[nH]c1=O	95596408	ITJDXJPBUPFPBK-YBFXNURJSA-N	306.325	1.616	50	1	DDGF	
O=C(O)CC(=O)O[C@]12CCCC[C@@H]1[C@H]1CCCC[C@]1(O)OO2	253633701	LPNWONUSPYMVNJ-FIXIBIHLSA-N	314.334	1.731	50	1	DDGF	
CN(c1ccc([Si](C)(C)O)cc1)S(=O)(=O)c1ccccc1	1857768623	DMQWCSBVIYWTGT-UHFFFAOYSA-N	321.474	1.916	50	1	DDGF	
CCCNC1=C(C#N)C(N)=C[C@H]2Oc3cc(O)c(O)cc3C[C@H]12	101013219	HWSBIXAAGOEEGX-MGPLVRAMSA-N	313.357	1.651	50	1	DDGF	
O=C(NO)c1ccc(C(=O)N/N=C/c2ccc(F)cc2)cc1	95808188	CHYSHQRXUGCMRE-RQZCQDPDSA-N	301.277	1.709	50	1	DDGF	
O=C(CBr)NCCc1nc2ccc(CO)cc2[nH]1	586970429	APMLIWYBHDCDTH-UHFFFAOYSA-N	312.167	1.109	50	1	DDGF	
C[C@H](C(=O)NN)N1C(=O)c2ccccc2N[C@@H]1c1ccco1	473135912	VWOUMUDPLYRCMR-RNCFNFMXSA-N	300.318	1.225	50	1	DDGF	
NC(=O)COc1ccccc1/C=N/NC(=O)c1ccccc1O	95809328	QYVAFJVKLBHSBR-GIJQJNRQSA-N	313.313	1.020	50	1	DDGF	
O=C(N/N=C/c1ccc[nH]1)c1cc2c(cc1[N+](=O)[O-])OCO2	28821130	JBXRHJRLCHOZFW-GIDUJCDVSA-N	302.246	1.416	50	1	DDGF	
COC(C)(C)[C@@H](Br)c1nc2c(N)ncnc2[nH]1	586971705	XBXOWWCIBRJCNH-LURJTMIESA-N	300.160	1.796	50	1	DDGF	
COC(=O)/C(C#N)=C1\SCC(=O)N1c1ccnc(Cl)c1	1857652462	OBRVLLGBDDHPOZ-FLIBITNWSA-N	309.734	1.723	50	1	DDGF	
C[C@H](Br)c1nc2ccc(S(N)(=O)=O)cc2[nH]1	587008624	MXPFZZKZQBRERY-YFKPBYRVSA-N	304.169	1.666	50	1	DDGF	
CN1C(=O)C[C@@](CCCNC(=O)CCl)(c2ccccc2)C1=O	169316451	NMBIGBFPSBUWLS-INIZCTEOSA-N	322.792	1.448	50	1	DDGF	
CC#CC#C/C=C1/O[C@@]2(CC[C@@H](OC(C)=O)CO2)[C@H](O)[C@H]1Cl	169639951	TZXLQQXPYRGBRA-UBFFXWFOSA-N	324.760	1.334	50	1	DDGF	
O=C(CCCCCCC(=O)N/N=C/c1ccc(O)c(O)c1)NO	95809017	REJIJLZBEYKJHU-MHWRWJLKSA-N	323.349	1.394	50	1	DDGF	
N[C@]1(C(=O)O)Cc2ccc(N(CCCl)CCCl)cc2C1	1558094	YOYUWLUUYLEOJW-CQSZACIVSA-N	317.216	1.851	50	1	DDGF	
COc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])o2)ccc1O	58506520	GNHVFXZQTJJLDG-VGOFMYFVSA-N	305.246	1.666	50	1	DDGF	
N#CC1=C(N)[C@H]2[C@@H](C=C1N)Oc1ccc(O)cc1[C@@H]2C(C#N)C#N	169345250	NTCOGEPYVAXZND-PMPSAXMXSA-N	319.324	1.109	50	1	DDGF	
N#C/C(C(=O)N1CCC1)=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1	1857559120	MYAXHWUBZTXYHR-FLIBITNWSA-N	305.246	1.031	50	1	DDGF	
O=C(N/N=C/c1ccc(O)cc1O)c1cc2ccccc2oc1=O	1857635279	XMQJAXXLWJSFGW-GIJQJNRQSA-N	324.292	1.968	50	1	DDGF	
COC(=O)C1=C(C)NC(=O)N(P(N)(N)=O)[C@@H]1c1ccccc1	84724124	SWERJHQYRKEIDO-LLVKDONJSA-N	324.277	1.225	50	1	DDGF	
CC1=C(C(N)=O)[C@H](c2ccncc2)C(C#N)=C2SCC(=O)N12	5582297	ICIBIWCDHWQFBW-CYBMUJFWSA-N	312.354	1.249	50	1	DDGF	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)CCl)cc1	26668384	FYVAGIMTCLFTRI-LBPRGKRZSA-N	301.795	1.956	50	1	DDGF	
O=C(N/N=C/c1ccc2c(c1)no[n+]2[O-])c1ccc(Cl)cc1	40980850	JUBDHJWPEKEMSE-LZYBPNLTSA-N	316.704	1.879	50	1	DDGF	
NNC(=O)c1ccc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c2c1	587962716	WJAAIXVPWAQJLI-UHFFFAOYSA-N	324.340	1.384	50	1	DDGF	
COc1ccc(N2C(=O)C(C#N)=C(SC)[C@H](C#N)C2=O)cc1	1650985	RBXBSHVGUQNSDB-NSHDSACASA-N	313.338	1.849	50	1	DDGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(=C)[C@]1(OO)C=C[C@](C)(OO)[C@H]21	2356538342	BGIAGGJXJKYPSM-GVKWNSGLSA-N	310.302	1.068	50	1	DDGF	
NC(=O)N1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	43133457	OZMHVSOFVWVZGW-UHFFFAOYSA-N	308.378	1.988	50	1	DDGF	
C[C@H](CSSCCN(C)C)C(=O)N1CCC[C@H]1C(=O)O	618016922	CGERKBOMVZHPTL-MNOVXSKESA-N	320.480	1.641	50	1	DDGF	
COc1cc2c3c(c1)O[C@](C)([C@@H](Cl)C(=O)N(C)C)[C@@H](C2)C3=O	587417531	NPVYPCAYAPIBDP-FSBGKCOPSA-N	323.776	1.897	50	1	DDGF	
C[C@]12C3=C4CC=C[C@@]3(O)OO[C@@H]1CC1=C(COC1=O)[C@@H]2CC4	653845134	WLNFESUQTULHKV-NSNWQYSKSA-N	302.326	1.935	50	1	DDGF	
C=C(C=O)[C@@H]1CC[C@@H](C(=O)O)[C@@]12Oc1ccc(O)cc1C2=O	2356334317	DINWVVGAULGGQI-MKBNYLNASA-N	302.282	1.572	50	1	DDGF	
CN(C)S(=O)(=O)c1ccc2nc([C@H](N)CCl)[nH]c2c1	587010103	GEEUZQRNLROGFW-MRVPVSSYSA-N	302.787	1.052	50	1	DDGF	
COc1ccc(N2C(=O)C(C#N)=C(SC)[C@@H](C#N)C2=O)cc1	5837974	RBXBSHVGUQNSDB-LLVKDONJSA-N	313.338	1.849	50	1	DDGF	
C[C@@H](Sc1ncccn1)c1nc2ccc(C(=O)NN)cc2[nH]1	586961380	HZYSLVYIVKUFBK-MRVPVSSYSA-N	314.374	1.810	50	1	DDGF	
CCCc1sc(N)nc1-c1nc2ccc(C(=O)NN)cc2[nH]1	587013540	PSHMKDSHBYILPA-UHFFFAOYSA-N	316.390	1.825	50	1	DDGF	
COc1ccc(/C=N/NC(=O)CCCCCC(=O)O)c(O)c1	95809350	UNURNUASTPJKDR-MHWRWJLKSA-N	308.334	1.886	50	1	DDGF	
CCn1cc(/C=N\NC(=O)Cc2ccc([N+](=O)[O-])cc2)c(C)n1	13111553	SQRZSDMYOGKXOB-SXGWCWSVSA-N	315.333	1.812	50	3	DDGF	
COc1cc(NCC(=O)N/N=C/c2ccncc2)cc(OC)c1	201289881	QQHQTMAMSKYKDY-VXLYETTFSA-N	314.345	1.661	50	1	DDGF	
COc1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1OC	95809790	XNAASRXOYUOAEU-MHWRWJLKSA-N	323.349	1.220	50	1	DDGF	
COc1cc2c3c(c1)O[C@](C)(CNC(=O)[C@H](C)Cl)[C@@H](C2)C3=O	587416745	DNUNVKHKYLAVFF-LFZOIZTFSA-N	323.776	1.945	50	1	DDGF	
C[C@@H]1C2=C[C@@H]3[C@H](C[C@]2(C)CC[C@H]1O)OC(=O)[C@@]3(O)CCl	2356766920	ICYIFIDGGPYODD-HQIWPRKASA-N	300.782	1.625	50	1	DDGF	
O=C(NNC[C@@H](O)COc1ccccc1)c1ccccc1O	6581470	CKTQVJWQTJRMCI-GFCCVEGCSA-N	302.330	1.067	50	1	DDGF	
NNC(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)Oc1ccccc1	100369772	SGSSRQHQTWWMIF-PJXYFTJBSA-N	305.334	1.781	50	1	DDGF	in-man
O=C(NO)c1ccc(C(=O)N/N=C/c2cccnc2Cl)cc1	95808738	UDAOMAZCSVDDKN-CAOOACKPSA-N	318.720	1.618	50	1	DDGF	
COc1ccc(Cl)cc1C#Cc1cnn([C@H](C)C(=O)NN)c1	587909369	PXZHVPDRINSJPL-SNVBAGLBSA-N	318.764	1.496	50	1	DDGF	
Cc1c(/C=N\NC(=O)c2ccc(Br)o2)cnn1C	13118335	MJZZFHAEJWDQRC-ACAGNQJTSA-N	311.139	1.848	50	1	DDGF	
CCOC1=C/C(=C/NNC(=O)CN2CCCCC2)C=CC1=O	13124274	UDQHMOMRRHVBBG-ACCUITESSA-N	305.378	1.036	50	3	DDGF	
C=C(C)C=C=C1C[C@@H]2O[C@H](C(C)(C)O)C[C@]2(O)[C@@H](Cl)[C@H]1O	2356803209	WVEBVRKUXFMXHF-ULAKMTHXSA-N	314.809	1.676	50	1	DDGF	
O=C(Cc1ccc2c(c1)OCO2)N/N=C\c1ccc([N+](=O)[O-])o1	33305951	JCQLVWVLAIHTGL-CHHVJCJISA-N	317.257	1.609	50	1	DDGF	
NNC(=O)c1ccc2nc(C34CCC(CO)(CC3)CC4)[nH]c2c1	586895554	MKEJIKKSSRYACL-UHFFFAOYSA-N	314.389	1.751	50	1	DDGF	
COc1cc2nc(CCNC(=O)CBr)[nH]c2cn1	586970787	GVLBDQXSVDXLTE-UHFFFAOYSA-N	313.155	1.020	50	1	DDGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](Cl)C(=O)N(C)C)O2	587373642	RTYIXDYOEYRUCK-UKRRQHHQSA-N	310.781	1.997	50	1	DDGF	
CC(=O)O[C@@H]1C[C@](C)(O)[C@H](O)CCC(C=O)=C[C@H]2[C@@H]1C2(C)C	2356736750	LZOYQEJXRXAVOY-CLBVLKOUSA-N	310.390	1.611	50	1	DDGF	
COc1cccc(/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)c1	96927651	JOHFZNREVLRYGA-FRKPEAEDSA-N	317.305	1.259	50	1	DDGF	
O=C(Cc1ccc(O)cc1)N/N=C/c1ccc(O)c(O)c1O	1772581592	SKDHKWUGBPQTRB-LZYBPNLTSA-N	302.286	1.202	50	1	DDGF	
N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)c1ccncn1	1857606025	NJNFXBCHNDACNU-YCRREMRBSA-N	312.241	1.586	50	1	DDGF	
C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(CC=O)[C@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	195317311	HYJIOJFWYGERJV-FMARYKTNSA-N	323.389	1.879	50	1	DDGF	
CC(=O)Nc1cccc(Cc2nc3ccc(C(=O)NN)cc3[nH]2)c1	587241903	DKHORVMAVBFFNF-UHFFFAOYSA-N	323.356	1.716	50	1	DDGF	
CCC/C(NC[C@H]1CCCO1)=C(\C#N)C(=O)OCCOCC	35329195	CMJKLTFZGGYJBI-FARYLTDUSA-N	310.394	1.912	50	1	DDGF	
NNC(=O)c1ccc2nc(C3(c4ccc(O)cc4)CC3)[nH]c2c1	586899101	SXYUMPBECUVEIG-UHFFFAOYSA-N	308.341	1.952	50	1	DDGF	
CC(C)(NC(=O)CCl)c1nc2cc3c(cc2[nH]1)OCC(=O)N3	587009995	YSWXBWBEYXLMLO-UHFFFAOYSA-N	322.752	1.484	50	1	DDGF	
O=CC1=C2Nc3ccccc3[C@@]23CCN2C/C(=C/CO)[C@@H]1C[C@H]23	14614983	AMUXRBXLNYRDMU-YUUFOEQDSA-N	308.381	1.829	50	1	DDGF	
CC#CC#CC=C1O[C@]2(CC[C@H](OC(C)=O)CO2)[C@H](O)[C@@H]1Cl	2356419474	TZXLQQXPYRGBRA-LCGIIJARSA-N	324.760	1.334	50	1	DDGF	
CN1N=C[C@@]2(c3nc(Cl)cc4c3CCN2C4)[C@H](Cl)C1=O	963469943	LWGIAFUUCGBKFK-MFKMUULPSA-N	311.172	1.367	50	1	DDGF	
O=C1C=CC([N+](=O)[O-])=C/C1=C\NNC(=O)c1cccc2cc[nH]c12	13126693	CBCLDHWZLMKPMJ-PKNBQFBNSA-N	324.296	1.586	50	3	DDGF	
N#CCC(=O)NC1=C(C#N)[C@@H]2CCCN2C(=O)N1c1ccccc1	103152768	VOOXKAUHVAUBSI-AWEZNQCLSA-N	321.340	1.856	50	1	DDGF	
O=C(N/N=C1/C[C@@H]2[C@@H](C(=O)O)[C@H]1C[C@H]2Cl)c1ccncc1	1857592419	GJOVTGJSXONHNH-PUHWTCGQSA-N	307.737	1.515	50	1	DDGF	
COC(=O)C[C@]1([C@H](C)Cl)C[C@H](C)[C@@](C)(OC(C)=O)C(=O)O1	2356381250	FNWKAYFYQBCPBY-AWRWRYAPSA-N	320.769	1.820	50	1	DDGF	
CC1=NNC(=O)[C@H]1CCC(=O)N/N=C\c1ccc(Cl)cc1	100507946	STZQWDIRGLFPHN-LUMBYOQCSA-N	306.753	1.692	50	1	DDGF	
O=C1C[C@@H]2[C@@H](Br)C(=O)C(Br)=C[C@@]2(O)C1	2356616451	XMIYHNJXJJWPTQ-FKBGGTMYSA-N	323.968	1.322	50	1	DDGF	
Cc1ccc(O)c(/C=N/NC(=O)c2cccc(C(=O)NO)c2)c1	95808806	LBFLFRJFCVWQTD-RQZCQDPDSA-N	313.313	1.584	50	1	DDGF	
O=C1OC(=O)c2cc(-c3nc4c(O)nc(S)nc4[nH]3)ccc21	586905929	GQHRCPAWSYHAAM-UHFFFAOYSA-N	314.282	1.325	50	1	DDGF	
CCOC(=O)C1CCC2(CC1)C(C#N)=C(N)Oc1[nH]nc(C)c12	8690259	HWEQMWKYRAPIGW-UHFFFAOYSA-N	316.361	1.796	50	3	DDGF	
CC(=O)O[C@H]1C(C)(C)[C@@H]2C(=C(C=O)[C@H](C)C[C@H]2O)[C@@]1(C)C=O	2356719932	LOZDGOGEQSPGNS-ZHZBCXAOSA-N	308.374	1.676	50	1	DDGF	
O=C(O)c1ccc(Cn2c(=O)sn(CCCl)c2=O)cc1	72106307	SDKUHSBDJSRZTO-UHFFFAOYSA-N	314.750	1.057	50	1	DDGF	
COc1ccc(/C=N/NC(=O)c2cn[nH]c2NC(C)=O)cc1	73389657	DCROJCMYLIQJSR-VIZOYTHASA-N	301.306	1.141	50	1	DDGF	
COC(=O)c1cc2c(cc1O)N(S(C)(=O)=O)C[C@@H]2CCl	27414521	YBURTFASOMJKAQ-ZETCQYMHSA-N	319.766	1.281	50	1	DDGF	
CCC/C(NC[C@@H]1CCOC1)=C(\C#N)C(=O)OCCOCC	35329446	MTUQSCSAZBOFPC-YCPJBFQXSA-N	310.394	1.770	50	1	DDGF	
O=C1C[C@@H]2[C@H](Br)C(=O)C(Br)=C[C@@]2(O)C1	2356616452	XMIYHNJXJJWPTQ-SHRPOTNHSA-N	323.968	1.322	50	1	DDGF	
CN(C)CCSSCCCNC(=O)c1cncc(O)c1	618017486	QNYNGUBLQVCZCC-UHFFFAOYSA-N	315.464	1.850	50	1	DDGF	
COc1ccc(Cl)cc1C#Cc1c(C)nn(C)c1C(=O)NN	587902192	AGUUQGNBCJFBOG-UHFFFAOYSA-N	318.764	1.394	50	1	DDGF	
O=C(CCCC[C@@H]1CCSS1)NCCP(=O)(O)O	103229830	PUUVGRVOYCZITO-SECBINFHSA-N	313.381	1.994	50	1	DDGF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C=O)[C@H](O)[C@H](OCC)[C@H]12	2356525231	XBEGAIQGFSZRBK-LVQVYYBASA-N	306.358	1.716	50	1	DDGF	
Cc1nonc1C(=O)N/N=C/c1c(Cl)nc2sccn12	82053210	GACPSHXMPGYWIS-UUILKARUSA-N	310.726	1.505	50	1	DDGF	
CC1=NN2C(=N[C@@H](C)[C@@H]2C(=O)NNc2ccc(O)cc2)S1	299865569	UHYGPSUTLOCMAR-WRWORJQWSA-N	305.363	1.344	50	1	DDGF	
COc1ccc(N/C(O)=C2\C(=O)OC(=O)C(C(C)=O)=C2O)cc1	169336581	LGHGLYSMOSXZRA-ACCUITESSA-N	319.269	1.361	50	1	DDGF	
C[C@@H]1C2=C[C@@H]3[C@H](C[C@]2(C)CC[C@H]1O)OC(=O)[C@]3(O)CCl	2356766921	ICYIFIDGGPYODD-PJQHPCCQSA-N	300.782	1.625	50	1	DDGF	
NNC(=O)c1ccc2nc(-c3cc(F)cc(F)c3O)[nH]c2c1	587134634	SEHLNCCABDDNEG-UHFFFAOYSA-N	304.256	1.817	50	1	DDGF	
O=C1C[C@H]2O[C@H]([C@H](Br)c3ccccc3)[C@H](O)[C@H]2O1	169664662	FYFYGMLIMLCEBI-ZGYLKHSLSA-N	313.147	1.566	50	1	DDGF	
CC1(C)OS(=O)(=O)C2=C1NC(N)=C(C#N)[C@@H]2c1ccccc1	1857614150	VLGOQAFONYETIO-NSHDSACASA-N	317.370	1.417	50	1	DDGF	
Cc1c(C(=O)N/N=C/c2ccc(C(F)(F)F)cc2)no[n+]1[O-]	73296358	ZBTVNXLCHRNOQF-OMCISZLKSA-N	314.223	1.399	50	1	DDGF	
CC1=C[C@]23[C@H](C=C(C(=O)O)[C@@H]2COC(=O)[C@]3(O)CCl)[C@H]1C	5764055	JIBVJJZCSYJNBC-MNXJYESYSA-N	312.749	1.353	50	1	DDGF	in-vitro
O=C(N/N=C/c1ccc(O)c(O)c1O)c1n[nH]c2ccccc12	72111973	SAUVAOAZWTZGRQ-FRKPEAEDSA-N	312.285	1.444	50	1	DDGF	
O=C(NNC(=S)NC1CCCCC1)c1cc([N+](=O)[O-])c[nH]1	299840471	XFVGOHCCIFIELS-UHFFFAOYSA-N	311.367	1.365	50	1	DDGF	
CC(C)(SCC(=O)O)c1nc2ccc(C(=O)NN)cc2[nH]1	586958291	BBUXXEYTUXPMSW-UHFFFAOYSA-N	308.363	1.219	50	1	DDGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1cnnn1C)[C@@H](C2)C3=O	587418637	AGUASJWZJPQKRN-ZUZCIYMTSA-N	319.748	1.705	50	1	DDGF	
C=C(C=O)[C@@H]1CC[C@@H](C(=O)OC)[C@H]1C(=O)c1cc(O)ccc1O	2356728819	VOSMLEIXNQUDNH-ZOWXZIJZSA-N	318.325	1.851	50	1	DDGF	
C/C1=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2CC/C(C=O)=C/C[C@@H]1OC(=O)CN	238766944	CLLVDTCVSNACGX-JTLGLWMBSA-N	321.373	1.290	50	1	DDGF	
O=C(COc1ccccc1)NCC(=O)N/N=C\c1cccs1	12730659	OUFIWFMTINSGQF-MFOYZWKCSA-N	317.370	1.393	50	1	DDGF	
Cn1cc(C(=O)NN/C=C2\C(=O)C=Cc3ccccc32)ccc1=O	13130757	IOAZXAALAXTYGG-GDNBJRDFSA-N	321.336	1.257	50	3	DDGF	
C/C(Cn1cnc([N+](=O)[O-])n1)=N/NC(=O)c1ccccc1F	13110515	XUSHTQUNTRJONN-NVNXTCNLSA-N	306.257	1.131	50	1	DDGF	
O=C(Cc1ccccc1)NNS(=O)(=O)c1ccc(F)cc1	320611	IVWKIPJWKCCMGG-UHFFFAOYSA-N	308.334	1.378	50	3	DDGF	
COc1c(F)ccc(-c2nc3ccc(C(=O)NN)cc3[nH]2)c1N	587132872	JRZWYEFPRRFUSF-UHFFFAOYSA-N	315.308	1.563	50	1	DDGF	
CCN1N=C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@H](Cl)C1=O	587381726	KJVUSRACSXZLJI-UKRRQHHQSA-N	321.764	1.737	50	1	DDGF	
C[C@H]1CC[C@H]2[C@H](C1)[C@H](Cl)[C@@H](O)[C@@](C)(O)[C@]2(C)C(=O)CCO	1857635884	TYDYWVPUCGBINT-PQVBHYNXSA-N	318.841	1.730	50	1	DDGF	
O=C(CCc1ccc(O)cc1)N/N=C1\C(=O)Nc2ccccc21	72177779	HIWQWIUUDPURMN-UHFFFAOYSA-N	309.325	1.797	50	1	DDGF	
COC(=O)/C(C#N)=C1\SCC(=O)N1c1ccc([N+](=O)[O-])cc1	1857655439	UZVDHJXXSODIFQ-BENRWUELSA-N	319.298	1.583	50	1	DDGF	
COC(=O)c1cc2nc(C(C)(C)NC(=O)CCl)[nH]c2cn1	587010020	ZHIXREDSMHQQLW-UHFFFAOYSA-N	310.741	1.335	50	1	DDGF	
COC(=O)[C@H]1CCC=C(C=O)C[C@]12Oc1ccc(O)cc1C2=O	2356335049	SDFJPBYTEBEOLV-DYVFJYSZSA-N	316.309	1.805	50	1	DDGF	
CN(C)CCSSCCCNC(=O)c1cccnc1O	618008171	TWMAIPJJOIZBMM-UHFFFAOYSA-N	315.464	1.850	50	1	DDGF	
Nc1ccc(S(=O)(=O)NNC(=O)c2ccccc2F)cc1	1857561258	OSKHIKFWIXCOSA-UHFFFAOYSA-N	309.322	1.031	50	1	DDGF	
CCCCC1=C(C(=O)N2CCOCC2)C2(OCCO2)[C@@H]1Cl	3596987	QMYSHIMJYRDCNI-CYBMUJFWSA-N	315.797	1.696	50	1	DDGF	
COC(=O)[C@]1([C@H](C)Cl)C[C@@H](C)[C@@](C)(OC(C)=O)C(=O)O1	84725717	JMKVYANLHODVDG-PTYMLPSESA-N	306.742	1.430	50	1	DDGF	
COc1cccc(/C=N/NC(=O)Cc2c(O)n[nH]c2C)c1OC	17824259	HKPMYJZDZDZOLL-LZYBPNLTSA-N	318.333	1.134	50	1	DDGF	
O=C(N/N=C/c1ccc(O)c(O)c1O)c1ccccc1[N+](=O)[O-]	49067914	TTYIPFSYZHRKKS-VIZOYTHASA-N	317.257	1.476	50	1	DDGF	
Cc1nc(C(=O)NNC(=O)[C@H](C)N)cc2c1[nH]c1ccccc12	73140049	BTOFNVMWCHGLJN-QMMMGPOBSA-N	311.345	1.133	50	1	DDGF	
CO[C@@H]1C[C@H](NC(=O)N(CCCl)N=O)[C@H](OC)[C@H](C)O1	299804596	IESPLVVSEPQBSU-AATLWQCWSA-N	309.750	1.083	50	1	DDGF	
O=C(N/N=C/c1ccccn1)c1c[nH]c2c(F)cccc2c1=O	653873380	JYHMGKFISDJJSG-DNTJNYDQSA-N	310.288	1.826	50	1	DDGF	
C=C(C=O)[C@@H]1CC[C@H](C(=O)O)[C@@H]1C(=O)c1cc(O)ccc1O	2356728618	PLGMDEYIMRPUAI-COPLHBTASA-N	304.298	1.763	50	1	DDGF	
N#C/C(C(=O)NC1CC1)=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1	1857624636	IYXINLQSQRTXLQ-FLIBITNWSA-N	305.246	1.077	50	1	DDGF	
O=C(NNS(=O)(=O)c1ccccc1)c1cccc(F)c1F	1857572084	QJPCHLADJGYFKZ-UHFFFAOYSA-N	312.297	1.588	50	1	DDGF	
CC(=O)Nc1ccc(/C=N/NC(=O)c2cc(O)cc(O)c2)cc1	1857563625	KWBVLHZHSJMVTD-RQZCQDPDSA-N	313.313	1.820	50	1	DDGF	
CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C=O)CC[C@]3(C)[C@]1(C)[C@]21CO1	1857550951	UXBVXYHMEYVPAC-IKIFYQGPSA-N	306.358	1.790	50	1	DDGF	
O=C1C=CC(=CNNC(=O)COc2ccccc2[N+](=O)[O-])C=C1	13130743	NLYZUIHSMMCBJT-UHFFFAOYSA-N	315.285	1.173	50	3	DDGF	
O=c1nc(N2CCOCC2)oc2c(OCCCl)cccc12	64426687	XDBNIIRLHJYWBW-UHFFFAOYSA-N	310.737	1.642	50	1	DDGF	
NNC(=O)c1ccc2nc([C@@H]3Cc4cc(F)ccc4O3)[nH]c2c1	587175260	WTUTWPYWEBGXHC-AWEZNQCLSA-N	312.304	1.982	50	1	DDGF	
COc1cccc2nc(CCNC(=O)CBr)[nH]c12	586971271	PKRCVCKMLUCABC-UHFFFAOYSA-N	312.167	1.625	50	1	DDGF	
CCOC(=O)[C@@]1(NC(=O)NNC(=O)c2ccccc2)CC1(C)C	84704569	CNAJEVRTNQPQIG-INIZCTEOSA-N	319.361	1.362	50	1	DDGF	
CC1=CC2=NC(=O)/C(=C\NNC(=O)c3ccccc3)C(=O)N2C=C1	103278681	NEXMZLYLJDKVIO-JLHYYAGUSA-N	322.324	1.046	50	1	DDGF	
O=C1C=CC(=CNNC(=O)CCn2cnc3ccccc32)C=C1	13126290	LHTPMWAEUSYJKG-UHFFFAOYSA-N	308.341	1.626	50	3	DDGF	
C=C(C=O)[C@@H]1CC[C@H](C(=O)OC)[C@@]12Oc1ccc(O)cc1C2=O	2356335290	XHAIZAIMQFIIRF-AHIWAGSCSA-N	316.309	1.660	50	1	DDGF	
NNC(=O)c1ccc2nc(C(C[C@H]3CCCN3)=C(F)F)[nH]c2c1	587088347	LNSJZLRNWTWYLF-SECBINFHSA-N	321.331	1.916	50	1	DDGF	
COC(=O)Cc1n[nH]c2c1[C@@H]([C@H]1C=CCCC1)C(C#N)=C(N)O2	4010282	AWRPSJDSMLJPIV-ZANVPECISA-N	314.345	1.651	50	3	DDGF	
CCOC(=O)C1=C(C)NC(N)=C(C#N)[C@@H]1c1cccc(OC)c1	35079596	QVRLADRWZPLUKT-HNNXBMFYSA-N	313.357	1.913	50	1	DDGF	
O=C(N/N=C/c1ccccc1OCCO)c1ccccc1O	95808638	FSGBXBMEMGBUMJ-GZTJUZNOSA-N	300.314	1.527	50	1	DDGF	
CC(=O)N/N=C/C1=CC(C(C)(C)C)=C/C(=C\NNC(C)=O)C1=O	15962479	KNCGFOZXJPTNCX-KJXRKRIBSA-N	318.377	1.115	50	3	DDGF	
C=CCOc1ccccc1/C=N/NC(=O)CCCCC(=O)NO	95809796	TXRCIJZRKWYGAG-SFQUDFHCSA-N	319.361	1.767	50	1	DDGF	
COC(C)(C)[C@H](Br)c1nc2c[nH]c(=N)[nH]c-2n1	586971282	POKVJQVPTKGDMS-ZCFIWIBFSA-N	300.160	1.578	50	1	DDGF	
CC(C)(NC(=O)CCl)c1nc2cnc(C(F)(F)F)[nH]c-2n1	587009418	FARTUWXKYXRRJM-UHFFFAOYSA-N	321.690	1.913	50	1	DDGF	
CC[C@]1(CNC(=O)CCl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587422740	RSLFJLNOVTUQDF-BDJLRTHQSA-N	323.776	1.946	50	1	DDGF	
NNC(=O)CCCN1C(=O)c2ccccc2N[C@H]1c1ccco1	473135700	SDTAGCSRBFXRMA-OAHLLOKOSA-N	314.345	1.616	50	1	DDGF	
O=C(O)C[C@H](N=C1C(=O)c2ccccc2C(=O)[C@H]1Cl)C(=O)O	2356861731	UMQDHSMDZDHFMU-WPRPVWTQSA-N	323.688	1.042	50	1	DDGF	
N#CC1=C(C#N)C(=O)[C@@H](Cl)C(=NCCc2ccccc2)C1=O	2356875377	ZPIXDMVJZVMWDV-ZDUSSCGKSA-N	311.728	1.773	50	1	DDGF	
COc1ccc(Br)c(/C=N/NC(=O)CC#N)c1O	49068533	MUNYEEDYSQLFLS-MKMNVTDBSA-N	312.123	1.527	50	1	DDGF	
COc1cc2c3c(c1)O[C@](C)([C@H](Cl)C(=O)N(C)C)[C@@H](C2)C3=O	587417532	NPVYPCAYAPIBDP-JJMVLAAESA-N	323.776	1.897	50	1	DDGF	
CC(=O)C1=C(O)/C(=C(\O)Nc2ccc(S)cc2)C(=O)OC1=O	169336615	RWGYTBAQBDPQEU-ZRDIBKRKSA-N	321.310	1.641	50	1	DDGF	
C[C@H](CS)C(=O)N[C@@H](Cc1coc2ccccc12)B(O)O	1857541736	RHFFZKGRUWBIGC-RNCFNFMXSA-N	307.180	1.038	50	1	DDGF	
NCCCC(=O)NN=C1c2ccccc2C(=O)c2ccccc21	103186987	DRGWMKCELLGMNY-UHFFFAOYSA-N	307.353	1.839	50	1	DDGF	
CC(=O)O[C@H]1C2=COC(C)=CC2=C(C=O)C(=O)[C@]1(C)OC(C)=O	103237823	QVXVIOCTOACBNT-HOTGVXAUSA-N	320.297	1.136	50	1	DDGF	biogenic,in-vitro
C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(CC=O)[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	101282249	HYJIOJFWYGERJV-YHHXLTPFSA-N	323.389	1.879	50	1	DDGF	
CCCCNC(=O)N/N=C/c1ccc2c(c1)[n+](=O)ccn2O	29561325	WFBKIZGYSZOOPL-MHWRWJLKSA-O	304.330	1.226	50	1	DDGF	
O=C(CCc1ccccc1)N/N=C/c1ccc(O)c(O)c1O	1772622212	PNQZRDGCUZTOKE-LICLKQGHSA-N	300.314	1.886	50	1	DDGF	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C\c1ccncc1	33286837	XPVPRNSITMKBHS-SXGWCWSVSA-N	300.274	1.519	50	1	DDGF	
NNC(=O)c1ccc2nc(/C=C/C(=O)Nc3ccccc3)[nH]c2c1	587245318	VWOWKWWNCWVHLR-CMDGGOBGSA-N	321.340	1.818	50	1	DDGF	
O=C(O)c1cccc2c1CCN[C@@]2(CCl)c1cnc(O)[nH]1	963136056	XLYWXOKREJJXCP-CQSZACIVSA-N	307.737	1.442	50	1	DDGF	
C[C@H](Cl)C(=O)Nc1cc(C(=O)NC(N)=O)ccc1Cl	40431167	QSJUZGGHXZSMOF-YFKPBYRVSA-N	304.133	1.714	50	1	DDGF	
O=C(CO)N1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	43552716	QNLNMKRPTBZYNK-UHFFFAOYSA-N	323.389	1.428	50	1	DDGF	
C=CC(=O)Nc1ccc(-c2nc3cc(C(=O)NN)ccc3[nH]2)cc1	587244119	MIIVKOMXWWOBGF-UHFFFAOYSA-N	321.340	1.958	50	1	DDGF	
CC1=NN(CC(=O)NNC(=S)Nc2ccccc2)C(=O)CC1	103221535	YBGURSVHLVETQN-UHFFFAOYSA-N	319.390	1.003	50	1	DDGF	
C=C1C(=O)O[C@H]2C/C(C=O)=C\CC/C(COC(C)=O)=C/[C@H](O)[C@H]12	238768344	BYCPFZFTIITTGD-VRVQLSISSA-N	320.341	1.244	50	1	DDGF	
CC(C)(F)[C@H](Br)c1nc2c(O)nc(O)nc2[nH]1	587086909	IQAANEZOZXVKLS-SCSAIBSYSA-N	305.107	1.948	50	1	DDGF	
CN1C(=O)[C@H](CCNC(=O)CCl)[C@](C)(c2ccccc2)C1=O	169332930	MEKFUKJSKGPLJA-LRDDRELGSA-N	322.792	1.304	50	1	DDGF	
O[C@@H]1[C@@H](Cl)C=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5	45301084	IXMUKRFOOZSADC-DANNLKNASA-N	305.761	1.995	50	1	DDGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H](Cl)C(=O)N(C)C)O2	587373643	RTYIXDYOEYRUCK-ZFWWWQNUSA-N	310.781	1.997	50	1	DDGF	
COc1cc2c3c(c1)O[C@](CCl)(c1cnn(C)n1)[C@@H](C2)C3=O	587422701	RIXKEFRFYBCUHN-BONVTDFDSA-N	319.748	1.705	50	1	DDGF	
COC1=C/C(=C/NNC(=O)CCn2nc(C)cc2C)C=CC1=O	13122606	FHXSGFHXZNGHPR-JLHYYAGUSA-N	316.361	1.064	50	3	DDGF	
Cc1nc(NC(=S)NC2CCCCC2)sc1C(=O)NN	103242841	PHKPATCAJCILEN-UHFFFAOYSA-N	313.452	1.674	50	1	DDGF	
Cc1ccc(S(=O)(=O)NNC(=O)c2cccc(O)c2)cc1	314718	RYYNQLRGDNHUGB-UHFFFAOYSA-N	306.343	1.324	50	3	DDGF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C=O)C[C@H](OC(C)=O)[C@@H]12	2356655371	CTVPLMAZKHJHEI-FZKCQIBNSA-N	320.341	1.242	50	1	DDGF	
N#CC1=C(N)SC(N)=C(C#N)C1C1=CC=N[C@@H]2C=CC=C[C@H]12	1857568497	NLQJPYJUTHWNQV-NOZJJQNGSA-N	307.382	1.859	50	1	DDGF	
O=C(N/N=C/c1coc2cc(O)ccc2c1=O)c1ccc(O)cc1	1772596746	KDHIADGFSFOFTB-QGMBQPNBSA-N	324.292	1.968	50	1	DDGF	
Cc1nc2ccc(-c3nnc(SS(C)(=O)=O)o3)cc2[nH]1	96939219	OKWZYLGARUQQBE-UHFFFAOYSA-N	310.360	1.973	50	1	DDGF	
N#CC1=C(N)[C@@H]2[C@H](C(C#N)C#N)c3ccc(O)cc3O[C@H]2C=C1N	101033722	OTZNNEGCUHTCMS-XHSDSOJGSA-N	319.324	1.109	50	1	DDGF	
CC1(C)[C@H]2CC[C@H](C/N=C(\N)CSS(=O)(=O)O)[C@H]1C2	169293234	VOOABHIKMGRJFC-KXUCPTDWSA-N	306.453	1.952	50	3	DDGF	
CCOc1cccc(C(=O)NNS(=O)(=O)c2ccccc2)c1	1857563714	CMRSRRDLKJCTEX-UHFFFAOYSA-N	320.370	1.709	50	1	DDGF	
CC(=O)CC[C@@H]1[C@H](C)C(=O)O[C@@H]1C1=C(C)[C@@H](O)[C@@H](Cl)C1=O	2356287721	OQUNSGUJYODOLY-TUMIETERSA-N	314.765	1.401	50	1	DDGF	
Cc1ccc(/N=N/N(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	95556794	ZGIJBGMMXFALKB-JCNXWTJJSA-N	322.321	1.953	50	1	DDGF	
NNC(=O)c1ccc2nc([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2c1	586883650	CUWIQCYWLZPBIY-SCVCMEIPSA-N	310.357	1.805	50	1	DDGF	
COC(=O)CNC(=O)c1cc2cc(CCl)ccc2oc1=O	26576873	MGXNGHZPDRZUBF-UHFFFAOYSA-N	309.705	1.435	50	1	DDGF	
CC1=NN2C(=N[C@@H](C)[C@H]2C(=O)NNc2ccc(O)cc2)S1	299865556	UHYGPSUTLOCMAR-CPCISQLKSA-N	305.363	1.344	50	1	DDGF	
O=C(Cc1ccc(B(O)O)cc1)NCCCCc1ccccc1	653704179	HYMDFOPXRZCAFN-UHFFFAOYSA-N	311.190	1.048	50	1	DDGF	
N#CC1=C(N)Nc2nc(O)nc(O)c2[C@@H]1c1cccc(Cl)c1	1772635422	RICVALQWGWQPDM-SECBINFHSA-N	315.720	1.792	50	1	DDGF	
CCC/C(NC[C@H]1CCOC1)=C(\C#N)C(=O)OCCOCC	35329450	MTUQSCSAZBOFPC-FARYLTDUSA-N	310.394	1.770	50	1	DDGF	
C[C@@]12OC(=O)[C@]1([C@@H](O)c1ccccc1)NC(=O)[C@@H]2CCCl	49032847	XPAREPQMOBBVMA-GVARAGBVSA-N	309.749	1.149	50	1	DDGF	
COc1ccc(-n2nc(C(=O)NN)c3ccc4[nH]ncc4c32)cc1	14945832	TVRWSLUHAPQTGR-UHFFFAOYSA-N	322.328	1.514	50	1	DDGF	
Cc1cc(C(=O)NCCCSSCCN(C)C)n[nH]1	618009830	LETGTGYAWZQXEF-UHFFFAOYSA-N	302.469	1.781	50	1	DDGF	
CC1=C(C#N)[C@@]23C(=O)c4ccccc4C(=O)C2=C(O)C=C[C@]3(O)N1	31909684	XIZVUURPFTWHRB-MSOLQXFVSA-N	320.304	1.523	50	1	DDGF	
CCCCCC1=C(C=O)[C@H]2OC(C)(C)[C@H](O)C[C@]23O[C@@H]3[C@H]1O	39130443	HTCLXJMGGBVISX-YCCFLXJFSA-N	310.390	1.503	50	1	DDGF	
C[C@@H](NC(=O)c1c(F)cccc1-c1ccccc1)[B-](O)(O)O	199226852	OAGWFGAMTLQXFP-SNVBAGLBSA-N	304.106	1.066	50	1	DDGF	in-vitro
O=C(CBr)NCCc1nc2ccc(F)cc2[nH]1	586971484	SRHWKPMQYWMMJE-UHFFFAOYSA-N	300.131	1.756	50	1	DDGF	
CC1=C/C(=C\NNC(=O)c2[nH]ncc2Br)C(=O)C=C1	13126676	IQAIBJDRABBDHT-VMPITWQZSA-N	323.150	1.376	50	3	DDGF	
COc1cc(/C=C(\C#N)C(N)=O)cc(SCCC(=O)O)c1O	40498161	RLAMUHBEMHXALX-RUDMXATFSA-N	322.342	1.360	50	1	DDGF	
O=C(N/N=C/c1ccc2c(c1)no[n+]2[O-])c1ccc(F)cc1	45506331	FWWYITKERXPFCY-LZYBPNLTSA-N	300.249	1.364	50	1	DDGF	
N/C(COc1ccc([N+](=O)[O-])cc1)=N/NC(=O)c1ccncc1	6536213	GPYXVEQVAVLGEX-UHFFFAOYSA-N	315.289	1.071	50	1	DDGF	
CC(=O)c1cc([C@H]2OC[C@@H](OS(C)(=O)=O)[C@@H]2Cl)oc1C	28895625	LMNKQZLVXLUZEU-GRYCIOLGSA-N	322.766	1.814	50	1	DDGF	
O=C(O)C[C@@H](N=C1C(=O)c2ccccc2C(=O)[C@H]1Cl)C(=O)O	2356861729	UMQDHSMDZDHFMU-SCZZXKLOSA-N	323.688	1.042	50	1	DDGF	
O=P(O)(O)Cc1cccc([C@H](Cl)P(=O)(O)O)c1	27559769	AAZRCONGYIMLLT-MRVPVSSYSA-N	300.571	1.779	50	1	DDGF	
CCOC(=O)CN1C(=O)[C@@H](OC)[C@H]1C(C)(C)SSC	73169669	MVQITUONJHUASP-UWVGGRQHSA-N	307.437	1.565	50	1	DDGF	
N#CC1=C(N)Oc2c(ccc(N)c2N)[C@@H]1c1cccc(C#N)c1	38153961	LXAQQBUJQPOAHP-AWEZNQCLSA-N	303.325	1.941	50	1	DDGF	
CC(=O)n1cc(NNC(=O)c2ccc[n+]([O-])c2)c2ccccc21	653708669	LTNBYWMIENQWHS-UHFFFAOYSA-N	310.313	1.692	50	1	DDGF	
COC(=O)/C(C#N)=C1\SCC(=O)N1c1ccc(C(=O)O)cc1	1857648137	FAFVNMNSESQNNC-BENRWUELSA-N	318.310	1.373	50	1	DDGF	
COC(=O)c1ccc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c2n1	586906425	MLDZOHNVALRHSH-UHFFFAOYSA-N	323.264	1.722	50	1	DDGF	
O=C(CN1C(=O)c2ccccc2C1=O)N/N=C/c1ccccc1	96930177	WYFVKXGJIBQHHU-VCHYOVAHSA-N	307.309	1.433	50	1	DDGF	
C[C@@H](Cl)C(=O)Nc1cc(C(=O)NC(N)=O)ccc1Cl	40431169	QSJUZGGHXZSMOF-RXMQYKEDSA-N	304.133	1.714	50	1	DDGF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C=O)[C@H](O)[C@H](OCC)[C@@H]12	2356525230	XBEGAIQGFSZRBK-FXUDXRNXSA-N	306.358	1.716	50	1	DDGF	
CC(=O)O[C@@H]1C[C@H](C)C(C=O)=C2[C@@H]1C(C)(C)[C@H](O)[C@@]2(C)CO	2356628918	LCAFIAWKWPMFHH-PTBXKFBBSA-N	310.390	1.469	50	1	DDGF	
COc1cc2c3c(c1)O[C@@]1(C=NN(C)C(=O)[C@@H]1Cl)[C@@H](C2)C3=O	587418962	FNDGOAFJAHJNIM-FGEZKYSXSA-N	320.732	1.247	50	1	DDGF	
COC1=C/C(=C/NNC(=O)c2ccc3[nH]cnc3c2)C=CC1=O	15952311	SFKBPQMABGRXKU-CSKARUKUSA-N	310.313	1.350	50	3	DDGF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C=O)[C@H](O)[C@@H](OCC)[C@H]12	2356525233	XBEGAIQGFSZRBK-WCVJEAGWSA-N	306.358	1.716	50	1	DDGF	
COc1ccccc1C(=O)N/N=C/c1cc(O)c(O)c(O)c1	96909390	JEPQCEHEMGJQRR-LZYBPNLTSA-N	302.286	1.576	50	1	DDGF	
Cc1ccc(/C=N/NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1	96927484	AZROPUVZROSGCB-FRKPEAEDSA-N	301.306	1.558	50	1	DDGF	
Cc1ncc(CO)c(/C=N/NC(=O)CCCCCC(=O)O)c1O	95808660	KYLBZVHBPDWATQ-CAOOACKPSA-N	323.349	1.073	50	1	DDGF	
C[C@@H](C(=O)NN)N1C(=O)c2ccccc2N[C@@H]1c1ccco1	473135914	VWOUMUDPLYRCMR-ZANVPECISA-N	300.318	1.225	50	1	DDGF	
Nc1cccc(S(=O)(=O)NNC(=O)c2ccccc2F)c1	1857581717	LIWSJGNOOOQKKY-UHFFFAOYSA-N	309.322	1.031	50	1	DDGF	
O=C(N/N=C/c1ccco1)c1cc2c(cc1[N+](=O)[O-])OCO2	28821123	SRBIWWWQSGIKEX-MKMNVTDBSA-N	303.230	1.680	50	1	DDGF	
CC(=O)O[C@@H]1C=C(C=O)[C@@](O)(C=O)[C@]2(C)CCCC(C)(C)[C@H]12	238762710	UKLMEFSRPRDOLD-WTTBNOFXSA-N	308.374	1.820	50	1	DDGF	
O=C/C=C/c1ccc(O)c(-c2cc(C[C@@H](O)CO)ccc2O)c1	33832387	NHIYVGKMRUPRNM-VSZDKKFSSA-N	314.337	1.873	50	1	DDGF	
Cc1ccc(C)c2c1NC(=O)/C2=N\NC(=O)Cc1ccc(=O)[nH]c1	72182361	YYTLQFOVDYGTKL-UHFFFAOYSA-N	324.340	1.007	50	1	DDGF	
COC(=O)[C@H](Cl)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587416962	GZLBJQMEMGCVFS-DVJZZOLTSA-N	310.733	1.982	50	1	DDGF	
CC[C@@]1(C(=O)OC(C)=O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587439082	JFXBRHNGFLGUBH-BDJLRTHQSA-N	304.298	1.681	50	1	DDGF	
CC1=C(C=O)[C@@H]2C[C@@H]3N[C@@H](C[C@@]34C(=O)Nc3ccccc34)[C@@H]2CO1	14417348	YDTOBCOXOWEJMI-BRDAFKOMSA-N	324.380	1.746	50	1	DDGF	
C=C(C=O)[C@@H]1CC[C@H](C(=O)OC)[C@@H]1C(=O)c1cc(O)ccc1O	2356728817	VOSMLEIXNQUDNH-SLEUVZQESA-N	318.325	1.851	50	1	DDGF	
CCOC(=O)N/N=C1\c2ccccc2-c2nc3nonc3nc21	266183	AYIQKXOPKPILHN-LICLKQGHSA-N	310.273	1.492	50	1	DDGF	
O=C(NN1C(=O)[C@@H](Cl)[C@@H]1c1ccccc1)c1ccncc1	103296848	WHKUPRKCOXHXQT-STQMWFEESA-N	301.733	1.917	50	1	DDGF	
N#Cc1ccc2nc(CCNC(=O)CBr)[nH]c2c1	586971338	QIZNGLBOWDVESB-UHFFFAOYSA-N	307.151	1.488	50	1	DDGF	
COc1cc(O)c2c(=O)oc([C@@H](O)[C@@H](O)CCl)cc2c1	13385955	FJYFQXJJSFYJQV-CABZTGNLSA-N	300.694	1.140	50	1	DDGF	biogenic
O=C(CBr)O[C@@]1(c2ccccc2)CCCNC1=O	26173202	PLNQTUQJGUVKGO-CYBMUJFWSA-N	312.163	1.730	50	1	DDGF	
O=C(CBr)NCCc1nc2cc(F)c(F)cc2[nH]1	586971798	YYJHBNDBCUSRNQ-UHFFFAOYSA-N	318.121	1.895	50	1	DDGF	
CCN(CCCl)c1cc(C(N)=O)c([N+](=O)[O-])cc1[N+](=O)[O-]	5499503	BPGPXADCXDXDEI-UHFFFAOYSA-N	316.701	1.667	50	1	DDGF	
NNC(=O)[C@]1(NC(=O)c2ccccc2)C[C@H]1c1cccc(O)c1	1658310	BFQQSCAVXLNXAZ-YOEHRIQHSA-N	311.341	1.038	50	1	DDGF	
C[C@H]1OC2(CCN(C)CC2)C/C1=N\NC(=O)Cc1ccccc1	26508232	REYLQISQFCAFLZ-RKDSPFTASA-N	315.417	1.975	50	1	DDGF	
CCOC(=O)C1=C(C)NC(N)=C(C#N)[C@@H]1c1ccccc1OC	35079622	XRBVXWMBYGTYCR-HNNXBMFYSA-N	313.357	1.913	50	1	DDGF	
O=C(CCl)N[C@@H](Cc1ccco1)C(=O)Nc1nccs1	35995234	WUDHHZVZBFSTJW-VIFPVBQESA-N	313.766	1.641	50	1	DDGF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnccc2B(O)O)N1	962945768	GQUGYWFBNLQNKH-BBATYDOGSA-N	321.189	1.256	50	1	DDGF	
O=C(O)CCC(=O)NNc1cc([N+](=O)[O-])cc(Cl)c1O	14715540	VSMNAVDAXHVDDF-UHFFFAOYSA-N	303.658	1.262	50	1	DDGF	biogenic
COc1cc(CN=O)c(Br)cc1OCC(=O)NN	957565133	FHUBKMHZMPSUKD-UHFFFAOYSA-N	318.127	1.093	50	1	DDGF	
O=C(NN=C1CCCC1)C1=C(O)c2ccccc2S(=O)(=O)N1	1857629905	NROBJIDNAGOMJF-UHFFFAOYSA-N	321.358	1.251	50	1	DDGF	
C[C@@H]1CC[C@@H]2[C@](C)(O)[C@H](O)O[C@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4	101273845	VJDPYLVAPKKBFT-LCUBDXMPSA-N	300.351	1.302	50	1	DDGF	
O=C1CCc2cc3c(O)nc(O)nc3nc2[C@@H]1Br	587366683	PAQGUMZOCGSWCQ-SSDOTTSWSA-N	310.107	1.387	50	1	DDGF	
CCn1ncc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c1C	372756	ZZEGVFCTADWKGV-FRKPEAEDSA-N	300.318	1.704	50	3	DDGF	
CCN(CC)C(=O)/C(C#N)=C(\N)c1cc(O)c(O)c([N+](=O)[O-])c1	1857583066	LZMDLBYNPFDWBC-XFXZXTDPSA-N	320.305	1.068	50	1	DDGF	
NNC(=O)c1ccc2nc(/C=C\C(=O)Nc3ccccc3)[nH]c2c1	587245321	VWOWKWWNCWVHLR-HJWRWDBZSA-N	321.340	1.818	50	1	DDGF	
CC(=O)O[C@@H]1C=C(C=O)[C@](O)(C=O)[C@]2(C)CCCC(C)(C)[C@@H]12	254079880	UKLMEFSRPRDOLD-MUIFIZLQSA-N	308.374	1.820	50	1	DDGF	
O=CC1=CCC[C@@H](C(=O)O)[C@@]2(C1)Oc1ccc(O)cc1C2=O	1772596917	TWZIYFUINRYVHC-BLLLJJGKSA-N	302.282	1.716	50	1	DDGF	
CCc1cccc(C(=O)NNS(=O)(=O)c2ccccc2)c1	1857585726	QZCDNQJOICYFFN-UHFFFAOYSA-N	304.371	1.872	50	1	DDGF	
O=C(CBr)NCCc1nc2cc(Cl)cnc2[nH]1	586971748	XXKSVKCTGTXHIU-UHFFFAOYSA-N	317.574	1.665	50	1	DDGF	
N#CC1=C(N)[C@H]2[C@H](C=C1N)Oc1cc(O)ccc1[C@@H]2C(C#N)C#N	169360695	OTZNNEGCUHTCMS-JYJNAYRXSA-N	319.324	1.109	50	1	DDGF	
COC(=O)C1=C(C)NC(=O)N(P(N)(N)=O)[C@H]1c1ccccc1	84724121	SWERJHQYRKEIDO-NSHDSACASA-N	324.277	1.225	50	1	DDGF	
Cc1cc(C(=O)N/N=C/[c-]2cc(Cl)cc([N+](=O)[O-])c2=O)[nH]n1	169688917	UNPOJKQIFOZHIM-LHHJGKSTSA-N	322.688	1.123	50	1	DDGF	
COc1cc(/C=N/NC(=O)c2cc(O)cc(O)c2)ccc1O	1857570153	WFJFTMDAEGYGNJ-LZYBPNLTSA-N	302.286	1.576	50	1	DDGF	
CC(C)C[C@@H](NC(=O)NNC(=O)OCc1ccccc1)C(N)=O	29390742	OFFLVIOSLSTARL-GFCCVEGCSA-N	322.365	1.027	50	1	DDGF	
Cc1nnsc1C(=O)NNC(=S)Nc1cccc(F)c1	73129274	JYIAWCKUBLMMFX-UHFFFAOYSA-N	311.367	1.617	50	1	DDGF	
O=C(N/N=C/c1cccc(OCCO)c1)c1ccccc1O	95809332	COPDVWGYYONCFH-GZTJUZNOSA-N	300.314	1.527	50	1	DDGF	
NNC(=O)[C@@]1(NC(=O)c2ccccc2)C[C@H]1c1cccc(O)c1	1658311	BFQQSCAVXLNXAZ-WMLDXEAASA-N	311.341	1.038	50	1	DDGF	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N	66101232	UTUSRLWZFBUDAM-AWEZNQCLSA-N	318.377	1.724	50	1	DDGF	
CC(=O)C1=C(O)/C(=C(\C)Nc2ccc(F)cc2)C(=O)OC1=O	141888407	OYMLIERHIXURMC-XFFZJAGNSA-N	305.261	1.996	50	1	DDGF	
CCSc1nn(CCSS(=O)(=O)O)c(=N)s1	101846908	ODONQDLVTLSNOD-UHFFFAOYSA-N	301.440	1.072	50	1	DDGF	
CC1(C)CNP(=O)(NC(=O)c2cccc([N+](=O)[O-])c2)NC1	103221948	MNPXGXZMXKQSFR-UHFFFAOYSA-N	312.266	1.652	50	1	DDGF	
NC(=O)c1cc(N(CCCl)CCCl)c(N)cc1[N+](=O)[O-]	28237229	MOANOTIFIXBPLC-UHFFFAOYSA-N	321.164	1.560	50	1	DDGF	
CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCCl	8239025	WABWAIGLGFELMI-FZMZJTMJSA-N	324.808	1.437	50	1	DDGF	in-vivo
Cc1ccc(C2=NN(C(=O)NN)[C@@](O)(C(F)(F)F)C2)cc1	200290565	PRBIODGJNQAIAY-NSHDSACASA-N	302.256	1.239	50	1	DDGF	
CO[C@@H]1C[C@H](NC(=O)N(CCCl)N=O)[C@H](OC)[C@@H](C)O1	299804597	IESPLVVSEPQBSU-XFWSIPNHSA-N	309.750	1.083	50	1	DDGF	
O=C(O)c1cccc(/C=C/c2ccc(B(O)O)cc2Cl)c1	1772644670	ZEPBMSWEDHLTGZ-SNAWJCMRSA-N	302.522	1.888	50	1	DDGF	
COc1cc(/C(N)=C(\C#N)c2cnccn2)cc([N+](=O)[O-])c1O	1857609652	FLEKQFGJYYVTHD-LCYFTJDESA-N	313.273	1.450	50	1	DDGF	
O=c1sn(CCBr)c(=O)n1Cc1ccccc1	72175941	GTKHPMAUYCJCEZ-UHFFFAOYSA-N	315.192	1.515	50	1	DDGF	
CC1=C[C@@]23[C@H](C=C(C(=O)O)[C@@H]2COC(=O)[C@]3(O)CCl)[C@@H]1C	85544620	JIBVJJZCSYJNBC-UJJBCWTCSA-N	312.749	1.353	50	1	DDGF	
C[C@@H]1CC[C@@H]2[C@@H](C)C(=O)N(CC=O)[C@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4	195317302	HYJIOJFWYGERJV-PWWGLGRLSA-N	323.389	1.879	50	1	DDGF	
NNC(=O)c1ccc2nc(-c3ccccc3/C=C\C(=O)O)[nH]c2c1	586878748	HEDLYCKRFZHNML-VURMDHGXSA-N	322.324	1.931	50	1	DDGF	
COC1=CC(=O)C=C/C1=C\NNC(=O)c1ccc([N+](=O)[O-])cc1	13126886	ZNCUXFPKAMMBRD-PKNBQFBNSA-N	315.285	1.382	50	3	DDGF	
CN(C)CCSSCCCNC(=O)c1ccc(O)nc1	618017497	QTSQSJGAPYHTFF-UHFFFAOYSA-N	315.464	1.850	50	1	DDGF	
C[C@@H](C(=O)NN)N1C(=O)c2ccccc2N[C@H]1c1ccco1	473135913	VWOUMUDPLYRCMR-TVQRCGJNSA-N	300.318	1.225	50	1	DDGF	
COC(C)(C)[C@@H](Br)c1nc2c(O)nc(O)nc2[nH]1	586971674	WFEVKIDODKZRCE-YFKPBYRVSA-N	317.143	1.625	50	1	DDGF	
Nc1ccc(C(=O)N/N=C/c2coc3cc(O)ccc3c2=O)cc1	1772573996	VXMSFVQVHQCHTF-UFWORHAWSA-N	323.308	1.845	50	1	DDGF	
COc1ccc([C@H]2C(C#N)=C(N)N3C(=O)CSC3=C2C#N)cc1	45314964	NPOHTOJQGOPOAQ-AWEZNQCLSA-N	324.365	1.797	50	1	DDGF	
Cc1cc(NC(=O)CCl)sc1-c1nnc(S)n1N	28826918	CQZDWCOZFXQUFP-UHFFFAOYSA-N	303.800	1.495	50	1	DDGF	
NNC(=O)CCCCC(=O)n1ncc2ccc(Cl)cc2c1=O	587652454	SETSRDHGWZGSSG-UHFFFAOYSA-N	322.752	1.240	50	1	DDGF	
CN(C)C(=O)c1ccc2nc(C(C)(C)NC(=O)CCl)[nH]c2c1	587009497	ILSVZYOEACBHMT-UHFFFAOYSA-N	322.796	1.855	50	1	DDGF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=NN(C)C(=O)[C@@H]1Cl)O2	587382018	MMCJJWNYGBQVLJ-GXTWGEPZSA-N	307.737	1.346	50	1	DDGF	
CC1(C)C=C2C(=NN(c3cccc(CO)c3)C(N)=C2C#N)CO1	13838669	UGGWSIBRFDZQRT-UHFFFAOYSA-N	310.357	1.784	50	1	DDGF	
O=C(Cc1ccc(O)c(O)c1)N/N=C1\C(=O)Nc2ccccc21	72182348	IETYVXDBNQJRRZ-UHFFFAOYSA-N	311.297	1.113	50	1	DDGF	
C[C@@H]1CC[C@H]2[C@@]3(CO3)[C@@H](OO)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	43834021	DPKUFYMNZYKEAS-KYLVNKGKSA-N	314.334	1.817	50	1	DDGF	
O=C(NN1C(=O)[C@H](Cl)[C@@H]1c1ccccc1)c1ccncc1	103296853	WHKUPRKCOXHXQT-OLZOCXBDSA-N	301.733	1.917	50	1	DDGF	
O=C1CC[C@@H](C(=O)N/N=C/c2c(Cl)cccc2Cl)N1	1911584966	BWVUVXYADJGDSD-JFEKIERCSA-N	300.145	1.722	50	1	DDGF	
NNC(=O)c1ccc2nc([C@@H](N)c3ccc(F)cc3F)[nH]c2c1	587149512	HAYQXKLOBVLCHQ-ZDUSSCGKSA-N	317.299	1.493	50	1	DDGF	
CC1=NNC(=O)[C@@H]1CCC(=O)N/N=C\c1ccc(Cl)cc1	100507939	STZQWDIRGLFPHN-VJMCZWTHSA-N	306.753	1.692	50	1	DDGF	
COC(=O)c1c(CCl)noc1C(=O)NC[C@@H]1CCCO1	8691313	BXBDTLZWZZJTLK-ZETCQYMHSA-N	302.714	1.109	50	3	DDGF	
C[C@@H](Br)C(=O)Nc1cccc(NC(=O)NC=O)c1	40975760	UNAUHZDESFAALZ-SSDOTTSWSA-N	314.139	1.686	50	1	DDGF	
CN(C)c1ccc(/C=N/NC(=O)CCCCC(=O)NO)cc1	95808757	FHFQWOHCFBMGON-LFIBNONCSA-N	306.366	1.269	50	1	DDGF	
CC(C)=CC[C@H]1O[C@]1(C)[C@]1(CO)OC(=O)CC[C@]1(O)CCl	1857561915	UJAIFASNQZFBSW-UNQGMJICSA-N	318.797	1.538	50	1	DDGF	
O=C(CCn1cnc2ccccc21)NN/C=C1\C=CC=CC1=O	15973990	XZBOXTAUFKWRNI-ACCUITESSA-N	308.341	1.626	50	3	DDGF	
COc1cc(N[C@H](C)CCCNC(=O)NN)c2ncccc2c1	299825904	LOXDHXLOSBFBHA-LLVKDONJSA-N	317.393	1.997	50	1	DDGF	
O=CC1=C2Nc3ccccc3[C@@]23CCN2CC(=CCO)[C@H]1C[C@@H]23	2356551338	AMUXRBXLNYRDMU-OMWUSAIZSA-N	308.381	1.829	50	1	DDGF	
Cc1cccc(C(=O)NNS(=O)(=O)c2ccccc2)c1F	1857541890	MYZWCXLTINAPJU-UHFFFAOYSA-N	308.334	1.757	50	1	DDGF	
O=C(CCCC[C@H]1CCSS1)NCCS(=O)(=O)O	34269364	MWNSABYZRPRURL-VIFPVBQESA-N	313.466	1.705	50	1	DDGF	
NNC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1	419996	REHGUUIGBUBNNA-UHFFFAOYSA-N	317.370	1.042	50	3	DDGF	
O=C(O)[C@@H]1CS[C@H](c2ccccc2O)N1C(=O)CCl	71318417	HACGZIDVNLRLBF-GZMMTYOYSA-N	301.751	1.658	50	1	DDGF	
COc1c2occc2c(OC)c2c(C)c(C(=O)NN)c(=O)oc12	45319961	NSWOXKLHAHPHCY-UHFFFAOYSA-N	318.285	1.468	50	1	DDGF	
COc1ccc(NC(=S)NNC(=O)c2nc[nH]c2C)cc1	64521336	JGRMYDWVMIAEQK-UHFFFAOYSA-N	305.363	1.358	50	1	DDGF	
N#CC1=C(N)Nc2nc(O)nc(O)c2[C@H]1c1cccc(Cl)c1	1772635423	RICVALQWGWQPDM-VIFPVBQESA-N	315.720	1.792	50	1	DDGF	
CCOc1ccc(/C=N/NC(=O)CN2N=C(C)CCC2=O)cc1	103220058	MHYAMUCXZZQPIW-LICLKQGHSA-N	316.361	1.534	50	1	DDGF	
N#Cc1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1	40937005	JYJZXKNWHHDADK-RQZCQDPDSA-N	307.269	1.097	50	1	DDGF	
COc1ccc(Cl)cc1C#Cc1cn(CC(=O)NN)nc1C	587909712	ZQWFWLMJQHEBHC-UHFFFAOYSA-N	318.764	1.243	50	1	DDGF	
Cc1cc(O)cc2c1[C@]1(O)O[C@@H](C)C(C)(C)[C@H]1C(=O)OC2=O	205775127	HUNVGSRCYZGARZ-XLIXJNEVSA-N	306.314	1.604	50	1	DDGF	
COc1cc2c(cc1OC)[C@@H](CC(=O)NN=C(C)C)NCC2	31841121	JDJNILZVYKNYDI-CYBMUJFWSA-N	305.378	1.793	50	1	DDGF	
N#CC1=C(N)Oc2c(ccc(N)c2N)[C@H]1c1cccc([N+](=O)[O-])c1	38153964	SMTCZQJDIRIGOZ-CYBMUJFWSA-N	323.312	1.977	50	1	DDGF	
COc1cnc(-c2nc3cc(C(=O)NN)ccc3[nH]2)cc1Cl	587064143	BWERCEFWLZYNKJ-UHFFFAOYSA-N	317.736	1.890	50	1	DDGF	
CO[C@]12OOC3(C=C1C(=O)C(C)(C)C(=O)C2(C)C)CCNCC3	199500265	JSDCFZAOJVQPHT-KRWDZBQOSA-N	323.389	1.544	50	1	DDGF	
CC1=NN(CC(=O)N/N=C/c2ccc(N(C)C)cc2)C(=O)CC1	103220045	CDNNQSPLPJINDY-LICLKQGHSA-N	315.377	1.201	50	1	DDGF	
CC1=C[C@@H]2OC(=O)[C@H](C)[C@@H]2CCC(C=O)=CC[C@@H]1OC(=O)CN	2356627275	CLLVDTCVSNACGX-UNQGMJICSA-N	321.373	1.290	50	1	DDGF	
C[C@@H]1CC[C@@H]2[C@H](C1)[C@H](Cl)[C@H](O)[C@](C)(O)[C@@]2(C)C(=O)CCO	2356655018	TYDYWVPUCGBINT-OPIFFTQTSA-N	318.841	1.730	50	1	DDGF	
O=C(CBr)NCCc1nc2c(Cl)ncnc2[nH]1	586971781	YTJLNJBJVWWAID-UHFFFAOYSA-N	318.562	1.060	50	1	DDGF	
NNC(=O)[C@@]1(NC(=O)c2ccccc2)C[C@@H]1c1cccc(O)c1	1658313	BFQQSCAVXLNXAZ-RHSMWYFYSA-N	311.341	1.038	50	1	DDGF	
CC(=O)NC(=O)Nc1cccc(NC(=O)CBr)c1	40972898	XTNVAWOSUSHNDR-UHFFFAOYSA-N	314.139	1.688	50	1	DDGF	
CC(=O)O[C@@H]1C=C(C=O)[C@](O)(C=O)[C@]2(C)CCCC(C)(C)[C@H]12	38539191	UKLMEFSRPRDOLD-YALNPMBYSA-N	308.374	1.820	50	1	DDGF	
Cc1ccsc1C(=O)NNC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2	13132828	KYUFSQOANSYQJK-VLEAKVRGSA-N	320.370	1.340	50	1	DDGF	
O=C1NC(=O)c2cc(NC[C@@H](O)CCl)cc3cccc1c23	1857545811	OJNMTZLNZBKEAZ-JTQLQIEISA-N	304.733	1.735	50	1	DDGF	
CC#CC#CC=C1O[C@]2(OC=C[C@@H]2OC(C)=O)[C@@H](O)[C@@H]1Cl	2356512178	OMTKEJWBQVTEHK-XGUBFFRZSA-N	308.717	1.067	50	1	DDGF	
NS(=O)(=O)c1ccc2nc(/C=C\CBr)[nH]c2c1	586973646	MNHVYLFMEADBQD-UPHRSURJSA-N	316.180	1.618	50	1	DDGF	
NNC(=O)c1cc(CCCCC(=O)Nc2ccccc2)on1	64574064	MXXYIDQRIZYOFH-UHFFFAOYSA-N	302.334	1.630	50	1	DDGF	
N#CC1=C(N)[C@@H]2[C@H](C=C1N)Oc1cc(O)ccc1[C@@H]2C(C#N)C#N	169360694	OTZNNEGCUHTCMS-HRCADAONSA-N	319.324	1.109	50	1	DDGF	
O=C(CC1CCC2(CC1)OOCCCOO2)N1CCOCC1	43606213	YCEGESCBNLYDOE-UHFFFAOYSA-N	315.366	1.422	50	1	DDGF	
O=C(NNS(=O)(=O)c1ccccc1)c1cc2ccccc2[nH]1	40564399	QHWADCNKIODHPB-UHFFFAOYSA-N	315.354	1.791	50	1	DDGF	
O=C1OC(=O)c2cc(-c3nc4cncc([N+](=O)[O-])c4[nH]3)ccc21	586906616	OOCRJIBTMNRMAO-UHFFFAOYSA-N	310.225	1.844	50	1	DDGF	
NNC(=O)c1ccnc(-n2nc3cc2Oc2ccc(F)cc2-3)c1	587876087	YSDLACGBRRIFEK-UHFFFAOYSA-N	311.276	1.783	50	1	DDGF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)NN)ccn1	587913428	UOKABDFXNCOCBP-UHFFFAOYSA-N	301.733	1.747	50	1	DDGF	
COc1cc2c3c(c1)O[C@@]1(C=C(CCl)OCC1=O)[C@@H](C2)C3=O	587420260	HHTJNFPGJKTDPO-ZBEGNZNMSA-N	320.728	1.903	50	1	DDGF	
N#CC1=C(N)SC(N)=C(C#N)C1C1=CC=N[C@H]2C=CC=C[C@@H]12	1857568500	NLQJPYJUTHWNQV-ZANVPECISA-N	307.382	1.859	50	1	DDGF	
CN(C)c1ccc(/C=N/NC(=O)[C@H]2COc3ccccc3O2)o1	1029400	UUEOYLHPWXEMAE-IREQLNLFSA-N	315.329	1.636	50	3	DDGF	
COC(=O)[C@]1([C@H](C)Cl)C[C@@H](C)[C@](C)(OC(C)=O)C(=O)O1	2356339357	JMKVYANLHODVDG-BOOASOPXSA-N	306.742	1.430	50	1	DDGF	
COc1ccc(Cl)cc1C#Cc1cnn(CC(=O)NN)c1C	587902811	PXQSQBOHQKDUMW-UHFFFAOYSA-N	318.764	1.243	50	1	DDGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CBr)(C(=O)O)O2	587376361	XCCRBTBQHJTFTB-LBPRGKRZSA-N	314.135	1.761	50	1	DDGF	
C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(CC=O)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]23OO4	169371673	HYJIOJFWYGERJV-SSDWSKNDSA-N	323.389	1.879	50	1	DDGF	
COC(=O)[C@H]1CCC=C(C=O)C[C@@]12Oc1ccc(O)cc1C2=O	2356335048	SDFJPBYTEBEOLV-CXAGYDPISA-N	316.309	1.805	50	1	DDGF	
O=CC=Cc1ccc(O)c(-c2cc(C[C@H](O)CO)ccc2O)c1	2356456686	NHIYVGKMRUPRNM-AWEZNQCLSA-N	314.337	1.873	50	1	DDGF	
O=C(N/N=C/c1ccc(OCCO)cc1)c1ccccc1O	95809331	WKKOKLBWRLULFP-GZTJUZNOSA-N	300.314	1.527	50	1	DDGF	
Cc1c(NC(=O)CBr)cccc1C(=O)NC(N)=O	40974854	XBVSWLPOHRQGDT-UHFFFAOYSA-N	314.139	1.137	50	1	DDGF	
C[C@H](Sc1ncccn1)c1nc2ccc(C(=O)NN)cc2[nH]1	586961381	HZYSLVYIVKUFBK-QMMMGPOBSA-N	314.374	1.810	50	1	DDGF	
Cc1cc2c(cc1F)[C@H](c1cc(Cl)ccc1B(O)O)NCC2	962094665	UKZDTRNMPLPEBS-MRXNPFEDSA-N	319.572	1.702	50	1	DDGF	
O=C(B(O)O)c1ccc(C(=O)N2CCc3ccccc32)s1	169870209	AEMKXZKAFWAYEI-UHFFFAOYSA-N	301.132	1.146	50	1	DDGF	
CC#CC#CC=C1O[C@]2(CC[C@H](OC(C)=O)CO2)[C@@H](O)[C@H]1Cl	2356419475	TZXLQQXPYRGBRA-QCEMKRCNSA-N	324.760	1.334	50	1	DDGF	
COC(=O)[C@@]1([C@H](Cl)C(C)=O)NCCc2ccc(F)c(C)c21	962369979	CIAUKCPWFJOEGY-UKRRQHHQSA-N	313.756	1.845	50	1	DDGF	
NNC(=O)c1ccc2nc([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2c1	586883649	CUWIQCYWLZPBIY-JFGNBEQYSA-N	310.357	1.805	50	1	DDGF	
CCCCCCCCS(=O)(=O)[C@H](Cl)S(N)(=O)=O	1552093	OENUGDOGHMTYAG-VIFPVBQESA-N	305.849	1.573	50	1	DDGF	
CC(C)(F)[C@@H](Br)c1nc2c(O)nc(O)nc2[nH]1	587086908	IQAANEZOZXVKLS-BYPYZUCNSA-N	305.107	1.948	50	1	DDGF	
N#CC1=C(N)[C@H]2[C@@H](CC1=N)Oc1ccc(O)cc1[C@@H]2C(C#N)C#N	169718732	BNZGAHZHACLVEA-PMPSAXMXSA-N	319.324	1.676	50	1	DDGF	
CCCn1c(=O)c2[nH]c(NCCCl)nc2n(CCC)c1=O	12405640	ASFJVTRGZXEUBH-UHFFFAOYSA-N	313.789	1.357	50	1	DDGF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cnccc2B(O)O)N1	962945771	GQUGYWFBNLQNKH-ZMZPIMSZSA-N	321.189	1.256	50	1	DDGF	
CC(=O)N/N=C\C1=CC(C(C)(C)C)=C/C(=C\NNC(C)=O)C1=O	15962477	KNCGFOZXJPTNCX-VWJQVUFMSA-N	318.377	1.115	50	1	DDGF	
CN(C)CCSSCCNC(=O)c1ccnc(N)c1	621477361	ILILOCQGMMETNJ-UHFFFAOYSA-N	300.453	1.337	50	1	DDGF	
NNC(=O)CCCN1C(=O)c2ccccc2N[C@@H]1c1ccco1	473135699	SDTAGCSRBFXRMA-HNNXBMFYSA-N	314.345	1.616	50	1	DDGF	
COC(=O)C[C@]1([C@H](C)Cl)C[C@@H](C)[C@](C)(OC(C)=O)C(=O)O1	2356381251	FNWKAYFYQBCPBY-GHSKTYPESA-N	320.769	1.820	50	1	DDGF	
CC(=O)O[C@@H]1C[C@](C)(O)[C@H](O)CCC(C=O)=C[C@H]2[C@H]1C2(C)C	2356736751	LZOYQEJXRXAVOY-GHYKFQNRSA-N	310.390	1.611	50	1	DDGF	
COC(=O)[C@]1([C@H](Cl)C(C)=O)NCCc2ccc(F)c(C)c21	962369978	CIAUKCPWFJOEGY-HIFRSBDPSA-N	313.756	1.845	50	1	DDGF	
CC1(C)[C@H]2C[C@H]1CC[C@H]2C/N=C(\N)CSS(=O)(=O)O	100607608	VOOABHIKMGRJFC-AEJSXWLSSA-N	306.453	1.952	50	1	DDGF	
Oc1nc(O)c2cc3c(nc2n1)CC[C@H](CBr)C3	587366668	OWJNUKBQNZGCKO-LURJTMIESA-N	310.151	1.936	50	1	DDGF	
C[C@@H]1CC[C@@H]2[C@@]3(CO3)[C@@H](OO)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4	43834018	DPKUFYMNZYKEAS-RLOCIIMXSA-N	314.334	1.817	50	1	DDGF	
CN(C)c1ccc(C=NNC(=O)[C@H]2COc3ccccc3O2)o1	261175767	UUEOYLHPWXEMAE-CQSZACIVSA-N	315.329	1.636	50	1	DDGF	aggregator
COc1ccc(C(=O)NNCc2c(C=O)cnc(C)c2O)cc1	169691563	NVQOUJHMKPSSLJ-UHFFFAOYSA-N	315.329	1.351	50	1	DDGF	
O=C(NNc1nc2ccccc2n2cccc12)[C@H]1CSCN1	28640427	LTVHQECMBXTGFA-LLVKDONJSA-N	313.386	1.593	50	1	DDGF	
CN1CCN(/C(N)=C(\C#N)C(=O)Nc2ccc(Cl)cc2)CC1	31900611	SXNIUWWJBVJXFA-BUHFOSPRSA-N	319.796	1.220	50	1	DDGF	
CCOC(=O)C1=C(C)NC(N)=C(C#N)[C@H]1c1ccc(OC)cc1	35079628	VFBBTPCEPFRRBZ-OAHLLOKOSA-N	313.357	1.913	50	1	DDGF	
Cc1cc2c(cc1F)[C@H](c1sc(B(O)O)cc1C)NCC2	962144479	LEWDAXZUSDHIRC-CQSZACIVSA-N	305.183	1.419	50	1	DDGF	
N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1c[n+]([O-])ccn1	1857548305	PUPBPJKMUWWTEQ-YCRREMRBSA-N	300.230	1.099	50	1	DDGF	
O=C(O)CN(CC(=O)O)C(=O)CCCC[C@@H]1CCSS1	103229823	JXESCYLVMRTSPW-SECBINFHSA-N	321.420	1.698	50	1	DDGF	
COCCOC(=O)/C(C#N)=C(/NCc1cccnc1)SC	103186353	CRGZXHKCCJUBTE-SEYXRHQNSA-N	307.375	1.459	50	1	DDGF	
O=C(N/N=C/c1cccc(O)c1O)c1cc2ccccc2oc1=O	1857586655	SCWMAXDGUVXXKN-GIJQJNRQSA-N	324.292	1.968	50	1	DDGF	
NNC(=O)c1ccc2nc(COc3ccc(F)cc3)[nH]c2c1	587169037	QZPJZJUNOGWFFJ-UHFFFAOYSA-N	300.293	1.885	50	1	DDGF	
O=C1OC(=O)C(c2ccc(O)c(O)c2)=C1c1ccc(O)c(O)c1	38151740	ZMBVJKLUDSNPCP-UHFFFAOYSA-N	314.249	1.503	50	1	DDGF	
Cc1ccsc1/C=N/NC(=O)c1ccc(C(=O)NO)cc1	95809300	KJVGWFPJIGHIKJ-OVCLIPMQSA-N	303.343	1.939	50	1	DDGF	
O=C1CC[C@@H](C(=O)N/N=C/c2c(F)c(F)c(F)c(F)c2F)N1	1911574107	KUNATARIDADTDH-MWIRDTRESA-N	321.205	1.111	50	1	DDGF	
C=C(C)C=C=C1C[C@@H]2OC(C)(C)[C@H](O)C[C@]2(O)[C@@H](Cl)[C@@H]1O	2356827955	IQXPOLODZMQJTG-WTFVZAORSA-N	314.809	1.676	50	1	DDGF	
CN(C)CCSSCCNC(=O)c1cncc(N)c1	621477768	ZVSPOGXPBPEQDV-UHFFFAOYSA-N	300.453	1.337	50	1	DDGF	
C[C@@H]1CC[C@H]2[C@](C)(O)[C@H](O)O[C@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4	101273847	VJDPYLVAPKKBFT-WFRYACETSA-N	300.351	1.302	50	1	DDGF	
O=C(NN1C(=O)[C@@H](Cl)[C@@H]1c1ccc(O)cc1)c1ccncc1	103296857	YOQAUCNUQLHOPP-STQMWFEESA-N	317.732	1.623	50	1	DDGF	
N#Cc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1	95808308	DLJRIWSCIBWDKW-GZTJUZNOSA-N	302.334	1.464	50	1	DDGF	
CCOC1=CC=C/C(=C\NNC(=O)c2cc(C3CC3)[nH]n2)C1=O	15885186	OGSAXHYPDFFDLS-PKNBQFBNSA-N	314.345	1.465	50	3	DDGF	
CC(=O)C1=C(O)/C(=C(\O)Nc2ccc(C)cc2)C(=O)OC1=O	169336571	YHLYRASSRPTGAO-ACCUITESSA-N	303.270	1.661	50	1	DDGF	
NNC(=O)c1ccc(-c2nc3cccc4c(=O)[nH]nc([nH]2)c34)cc1	299865817	UPWLFKYWOJFKHR-UHFFFAOYSA-N	320.312	1.070	50	1	DDGF	
CC(=O)C1=C(O)/C(=C(\C)Nc2ccc(N)cc2)C(=O)OC1=O	142075951	GJIOTVJBYVBQCB-XFFZJAGNSA-N	302.286	1.439	50	1	DDGF	
O=C(N/N=C/c1c(-c2ccccc2)no[n+]1[O-])c1ccncc1	95591433	LMPBXELOHATBEB-LICLKQGHSA-N	309.285	1.134	50	1	DDGF	
Cc1cc2c(cc1F)[C@@H](c1cc(Cl)ccc1B(O)O)NCC2	962094662	UKZDTRNMPLPEBS-INIZCTEOSA-N	319.572	1.702	50	1	DDGF	
O=C1C=CC=C/C1=C\NNC(=O)/C(=C/c1ccccc1)CCO	13122640	LLARVWOTNAJQOB-WSGPNKEYSA-N	310.353	1.652	50	3	DDGF	
Cc1c(C(=O)NNC=C2C=CC(=O)C=C2)sc(=S)n1C	13130286	LSNNBEZJCWHFHM-UHFFFAOYSA-N	307.400	1.938	50	3	DDGF	
CN1C(=O)C[C@](CCCNC(=O)CCl)(c2ccccc2)C1=O	169316452	NMBIGBFPSBUWLS-MRXNPFEDSA-N	322.792	1.448	50	1	DDGF	
C=CCNC(=S)NNC(=O)C(C)(C)Oc1cccc(C)c1	43071633	QWBQIFIOUYZBBV-UHFFFAOYSA-N	307.419	1.834	50	1	DDGF	
N#CCC(=O)N/N=C/c1cccc(-c2ccc(C(=O)O)cc2)n1	473131270	NQBZTQTUBYPBOX-VCHYOVAHSA-N	308.297	1.811	50	1	DDGF	
O=C(CCc1ccc(F)cc1)NNCc1ccc(O)c(O)c1O	1772605812	GXMMAPZKZPUYKK-UHFFFAOYSA-N	320.320	1.696	50	1	DDGF	
N#CC1=C(N)N2C(=N)CSC2=C(C(N)=O)[C@H]1c1ccccc1	4179224	CLBBTUAESHTOAG-NSHDSACASA-N	311.370	1.201	50	1	DDGF	
Cc1sc2ncnc(NNC(=O)c3cnccn3)c2c1C	1772575456	ZELYKKGZAMQSHQ-UHFFFAOYSA-N	300.347	1.855	50	1	DDGF	
CC(=O)O[C@@H]1C[C@H](C)C(C=O)=C2[C@@H]1C(C)(C)[C@H](O)[C@]2(C)CO	2356628919	LCAFIAWKWPMFHH-VLFZHKPRSA-N	310.390	1.469	50	1	DDGF	
Cc1ccc2[nH]c(=O)c(/C=N/NC(=O)Cc3ccncc3)cc2c1	95597283	FBYCPPXYZTWQMY-RGVLZGJSSA-N	320.352	1.924	50	1	DDGF	
N#CS/C(=C1\NCCN1Cc1cnc(Cl)s1)[N+](=O)[O-]	103285319	HOTYUVKKPGIQAN-BQYQJAHWSA-N	317.783	1.819	50	1	DDGF	
CCn1cc(C#Cc2cc(Cl)ccc2OC)c(C(=O)NN)n1	587909200	LQTNNLHBLSTGRM-UHFFFAOYSA-N	318.764	1.568	50	1	DDGF	
COc1ccc(C(=O)Nc2nc(C)c(C(=O)NN)s2)cc1	103180517	IGAHZWNORAFOBI-UHFFFAOYSA-N	306.347	1.316	50	1	DDGF	
Cc1nc2ccccc2n(CC(=O)N/N=C/c2ccco2)c1=O	138865949	ZOJUJBRSJWOTFJ-RQZCQDPDSA-N	310.313	1.448	50	1	DDGF	
O=C(NO)c1ccc(C(=O)N/N=C/c2cc(F)ccc2O)cc1	95808393	LWSFCFRBMWNGPX-CAOOACKPSA-N	317.276	1.414	50	1	DDGF	
COC(=O)C[C@]1(CCl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587417883	QFFNMGCNHJZTGY-MEBBXXQBSA-N	310.733	1.983	50	1	DDGF	
O=C(CCCCCCC(=O)N/N=C/c1ccc(CO)o1)NO	95809015	XXIYIMALCNEQNM-OQLLNIDSSA-N	311.338	1.068	50	1	DDGF	
Cc1ccc(/C=C/[C@](N)(S)NNC(=O)c2ccncc2)cc1	96910749	HUXZIUQXDUAXRK-YXMGTMDOSA-N	314.414	1.880	50	1	DDGF	
C[n+]1ccn(COCC(C)(C)CBr)c1/C=N/O	28768525	NLTKBJADVRFRSU-UHFFFAOYSA-O	305.196	1.516	50	1	DDGF	
CC(=O)CC[C@@H]1[C@H](C)C(=O)O[C@@H]1C1=C(C)[C@H](O)[C@@H](Cl)C1=O	2356287719	OQUNSGUJYODOLY-GMMLICRTSA-N	314.765	1.401	50	1	DDGF	
CO[C@H]1C[C@@H](NC(=O)N(CCCl)N=O)[C@@H](OC)[C@@H](C)O1	26378521	IESPLVVSEPQBSU-KYXWUPHJSA-N	309.750	1.083	50	1	DDGF	
O=C(O)C(=O)N[C@@H](CSSc1ccccc1)C(=O)O	84669375	YVKHOTIZERGZMF-QMMMGPOBSA-N	301.345	1.081	50	1	DDGF	
Cc1cc(C)cc(OCC(=O)N/N=C\c2cn(C)nc2C)c1	13111704	YTXNPFZQTIYWKA-IUXPMGMMSA-N	300.362	1.874	50	3	DDGF	
COc1ccc(/C=N/NC(=O)c2ccc(O)c(OC)c2)cc1O	13864050	PZNLSXJPLQSCFL-RQZCQDPDSA-N	316.313	1.879	50	1	DDGF	
N#CC1=C(N)[C@H]2[C@@H](C=C1N)Oc1cc(O)ccc1[C@@H]2C(C#N)C#N	169360693	OTZNNEGCUHTCMS-PMPSAXMXSA-N	319.324	1.109	50	1	DDGF	
Cc1ccc(-c2cc(C(=O)NN/C=C3\C=CC=CC3=O)n[nH]2)o1	100559411	BVZHNMVMILGKOK-PKNBQFBNSA-N	310.313	1.792	50	3	DDGF	
CCOC(=O)c1c(C(F)(F)F)nn2c(=O)cc(CCl)[nH]c12	102816974	RQYCCHGSMJDRPD-UHFFFAOYSA-N	323.658	1.957	50	1	DDGF	
C=C(C=O)[C@@H]1CC[C@@H](C(=O)O)[C@]12Oc1ccc(O)cc1C2=O	2356334318	DINWVVGAULGGQI-MQIPJXDCSA-N	302.282	1.572	50	1	DDGF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(C=O)C[C@@H](O)[C@H]12	2356634693	JUPBOGOLFJPVQW-OAGGEKHMSA-N	320.341	1.244	50	1	DDGF	
O=C(CCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])s1)NO	95808611	CMQZDAVGDKTELR-KPKJPENVSA-N	314.323	1.172	50	1	DDGF	
COC(C)(C)[C@H](Br)c1nc2c(O)ncnc2[nH]1	586970536	CCTODERBDBAHJM-ZCFIWIBFSA-N	301.144	1.920	50	1	DDGF	
COC(=O)[C@]1([C@H](C)Cl)C[C@H](C)[C@](C)(OC(C)=O)C(=O)O1	2356339359	JMKVYANLHODVDG-QQXRRDQMSA-N	306.742	1.430	50	1	DDGF	
O=C1OC(=O)[C@H]2[C@H]1c1c([nH]c3ccccc13)[C@@H]1C(=O)N=C(O)[C@H]12	42876916	LBJMURZASRZFHN-LNFKQOIKSA-N	310.265	1.161	50	1	DDGF	
N#CC1=C(N)[C@@H]2[C@@H](C=C1N)Oc1ccc(O)cc1[C@H]2C(C#N)C#N	195077621	NTCOGEPYVAXZND-BZUAXINKSA-N	319.324	1.109	50	1	DDGF	
CC(C)(NC(=O)CCl)c1nc2cc3nc(O)[nH]c3cc2[nH]1	587009334	AEVAZVIPSCSAKB-UHFFFAOYSA-N	307.741	1.735	50	1	DDGF	
O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc([N+](=O)[O-])c(O)c1	40979694	WZXXIIVEMXCASZ-AWNIVKPZSA-N	320.217	1.566	50	1	DDGF	
CN(C)CCSSCCNC(=O)Cc1cccc(O)c1	618007697	FGCPXMQJOWEVTJ-UHFFFAOYSA-N	314.476	1.994	50	1	DDGF	
N#Cc1cccc2nc(CCNC(=O)CBr)[nH]c12	586970762	GERUMBADPAWMOK-UHFFFAOYSA-N	307.151	1.488	50	1	DDGF	
OB(O)c1cc(F)cc([C@H]2NCCc3cc(Cl)ccc32)c1	963391014	OPRDWYBADLUKSJ-OAHLLOKOSA-N	305.545	1.394	50	1	DDGF	
C/C(CC(=O)NCc1ccccc1)=N/NC(=O)c1cnccn1	13139866	KHJPEUCJLQNUMH-NDENLUEZSA-N	311.345	1.289	50	1	DDGF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=NN(C)C(=O)[C@H]1Cl)O2	587382021	MMCJJWNYGBQVLJ-TZMCWYRMSA-N	307.737	1.346	50	1	DDGF	
C=C(C=O)[C@@H]1CC[C@H](C(=O)O)[C@]12Oc1ccc(O)cc1C2=O	2356334316	DINWVVGAULGGQI-HWWQOWPSSA-N	302.282	1.572	50	1	DDGF	
Cc1nc2ccccn2c1C(=O)N/N=C\c1ccc([N+](=O)[O-])o1	13136702	RZLDQCPWBBEYSG-NVNXTCNLSA-N	313.273	1.908	50	1	DDGF	
O=C1C[C@@H]2[C@@H](C=NNC(=O)c3ccncc3)[C@@H](C[C@H]2Cl)O1	1857607461	QVGKTZJUGMVELS-DDHJBXDOSA-N	307.737	1.356	50	1	DDGF	
CN(C)c1ccc(C=NNC(=O)[C@@H]2COc3ccccc3O2)o1	261175766	UUEOYLHPWXEMAE-AWEZNQCLSA-N	315.329	1.636	50	1	DDGF	aggregator
CC(=O)O[C@@H]1C[C@](C)(O)[C@H](O)CCC(C=O)=C[C@@H]2[C@H]1C2(C)C	2356736752	LZOYQEJXRXAVOY-IETPZCKNSA-N	310.390	1.611	50	1	DDGF	
NNC(=O)c1ccc2nc(Cc3c(F)cncc3Cl)[nH]c2c1	587175739	GOMRAFUZBUCANE-UHFFFAOYSA-N	319.727	1.945	50	1	DDGF	
O=C(CBr)NCCc1nc2ccc(Cl)nc2[nH]1	586971014	KFOGJDHQDIBWKO-UHFFFAOYSA-N	317.574	1.665	50	1	DDGF	
CCCCCCCCS(=O)(=O)[C@@H](Cl)S(N)(=O)=O	14088153	OENUGDOGHMTYAG-SECBINFHSA-N	305.849	1.573	50	1	DDGF	
CC#CC#CC=C1O[C@]2(CC[C@H](OC(C)=O)CO2)[C@H](O)[C@H]1Cl	2356419472	TZXLQQXPYRGBRA-ARLBYUKCSA-N	324.760	1.334	50	1	DDGF	
NNC(=O)c1ccc2nc(C(C[C@@H]3CCCN3)=C(F)F)[nH]c2c1	587088351	LNSJZLRNWTWYLF-VIFPVBQESA-N	321.331	1.916	50	1	DDGF	
COC(=O)Cc1ccccc1-c1nc2ccc(C(=O)NN)cc2[nH]1	587782961	BHSPUCLJPLZAMZ-UHFFFAOYSA-N	324.340	1.549	50	1	DDGF	
NNC(=O)c1ccc2nc([C@@H](O)c3ccccc3Cl)[nH]c2c1	587059572	SHBMQRULHSGJNL-ZDUSSCGKSA-N	316.748	1.902	50	1	DDGF	
COc1cc2c3c(c1)O[C@](CCl)(c1cnon1)[C@@H](C2)C3=O	587423260	UNUKFPMQLYEQKK-XPTSAGLGSA-N	306.705	1.960	50	1	DDGF	
NNC(=O)[C@]1(NC(=O)c2ccccc2)C[C@@H]1c1cccc(O)c1	1658312	BFQQSCAVXLNXAZ-PBHICJAKSA-N	311.341	1.038	50	1	DDGF	
O=C1C=CC=C/C1=C\NNC(=O)c1cc(=O)[nH]c2ccccc12	13130383	XCGUYXSDVJAKMI-ZHACJKMWSA-N	307.309	1.342	50	3	DDGF	
O=C(CCCCCC(=O)N/N=C/c1cc(O)ccc1O)NO	95808302	ZFADATCMXYPKOT-OQLLNIDSSA-N	309.322	1.004	50	1	DDGF	
CCOCCOC(=O)/C(C#N)=C(/NC[C@@H]1CCCO1)SC	103223948	FZVXXSUNOIJIRT-IBPBOOLHSA-N	314.407	1.433	50	1	DDGF	
O=C1C=CC(=CNNC(=O)COc2cccc3cccnc23)C=C1	13122054	MAZXTQYXXGPDHV-UHFFFAOYSA-N	321.336	1.813	50	3	DDGF	
COc1cc2c3c(c1)O[C@@](C)([C@H](Cl)C(=O)N(C)C)[C@@H](C2)C3=O	587417525	NPVYPCAYAPIBDP-DRZCJDIDSA-N	323.776	1.897	50	1	DDGF	
O=C(O)CC(=O)O[C@@]12CCCC[C@@H]1[C@@H]1CCCC[C@@]1(O)OO2	169314502	LPNWONUSPYMVNJ-RBDSIQFVSA-N	314.334	1.731	50	1	DDGF	
COc1ccc(Cl)cc1C#Cc1cncc(C(=O)NN)c1	587907892	HTRXHRPPSDHBOM-UHFFFAOYSA-N	301.733	1.747	50	1	DDGF	
N#CC1=C(N)Nc2nc(O)nc(O)c2[C@H]1c1ccc(F)c(F)c1	1772624844	XTKYBBOJWYZSPG-VIFPVBQESA-N	317.255	1.417	50	1	DDGF	
Cc1ccsc1C(=O)NNC(=O)[C@@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)O	102599019	KYUFSQOANSYQJK-DBIOUOCHSA-N	320.370	1.340	50	1	DDGF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2cnccc2B(O)O)N1	962945770	GQUGYWFBNLQNKH-VOJFVSQTSA-N	321.189	1.256	50	1	DDGF	
C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(CC=O)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	43394302	HYJIOJFWYGERJV-JUCPXWHTSA-N	323.389	1.879	50	1	DDGF	
CN(C)S(=O)(=O)c1ccc2nc(CBr)[nH]c2c1	586972662	YQMCRMCNWFURSB-UHFFFAOYSA-N	318.196	1.708	50	1	DDGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=NN(C)C(=O)[C@H]1Cl)O2	587382020	MMCJJWNYGBQVLJ-OCCSQVGLSA-N	307.737	1.346	50	1	DDGF	
CC1=C(C#N)[C@]23C(=O)c4ccccc4C(=O)C2=C(O)C=C[C@]3(O)N1	31909688	XIZVUURPFTWHRB-QZTJIDSGSA-N	320.304	1.523	50	1	DDGF	
CCOCCOC(=O)/C(C#N)=C(/NC[C@@H]1CCOC1)SC	103224048	PGJUCTXUYGVAER-IBPBOOLHSA-N	314.407	1.290	50	1	DDGF	
CC(=O)O[C@@H]1C=C(C=O)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@@H]12	15053846	UKLMEFSRPRDOLD-TXCZRRACSA-N	308.374	1.820	50	1	DDGF	biogenic
COc1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1	40835985	PIANZJKWQWXBLK-CXUHLZMHSA-N	312.285	1.234	50	1	DDGF	
O=C(NNC(=S)Nc1ccccc1F)c1cc([N+](=O)[O-])c[nH]1	299838756	NSGBSHGRWRTQHV-UHFFFAOYSA-N	323.309	1.693	50	1	DDGF	
CC#CC#C/C=C1/O[C@@]2(OC=C[C@H]2OC(C)=O)[C@@H](O)[C@@H]1Cl	15217064	OMTKEJWBQVTEHK-ZLGGFXMGSA-N	308.717	1.067	50	1	DDGF	
C[C@@H]1CC[C@H]2[C@@]34OO[C@@](C)(CC[C@@H]13)O[C@@H]4O[C@@H](O)[C@@]2(C)O	58601914	VJDPYLVAPKKBFT-VQXGTBOGSA-N	300.351	1.302	50	1	DDGF	
C[C@@H]1CC[C@@H]2[C@]3(CO3)[C@@H](OO)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4	43834188	DPKUFYMNZYKEAS-JIQQANBZSA-N	314.334	1.817	50	1	DDGF	
COc1cc2c3c(c1)O[C@@](C)([C@@H](Cl)C(=O)N(C)C)[C@@H](C2)C3=O	587417533	NPVYPCAYAPIBDP-JMPLFQLZSA-N	323.776	1.897	50	1	DDGF	
C/C(=N\NC(=O)NCCCC(=O)O)c1ccc([N+](=O)[O-])cc1	28643190	CVIPMQRKDNAGQS-OQLLNIDSSA-N	308.294	1.483	50	1	DDGF	
COc1cc2c3c(c1)O[C@](C)(CNC(=O)[C@@H](C)Cl)[C@@H](C2)C3=O	587416746	DNUNVKHKYLAVFF-OEODGHQXSA-N	323.776	1.945	50	1	DDGF	
CCN1N=C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@H](Cl)C1=O	587381725	KJVUSRACSXZLJI-HIFRSBDPSA-N	321.764	1.737	50	1	DDGF	
O=C(NNC(=S)NCc1ccccc1)c1cc([N+](=O)[O-])c[nH]1	299839698	SMCZOXCPBZBEAJ-UHFFFAOYSA-N	319.346	1.232	50	1	DDGF	
C[C@H](Br)c1nc2cccc(S(N)(=O)=O)c2[nH]1	587008996	QDIVQCPVLZJZIC-YFKPBYRVSA-N	304.169	1.666	50	1	DDGF	
N#CS/C(=C1\NCCN1Cc1ccc(Cl)nc1)[N+](=O)[O-]	103285312	XSZPCICIOIBJOD-ZHACJKMWSA-N	311.754	1.758	50	1	DDGF	
CC(=O)O[C@@H]1C[C@](C)(O)[C@H](O)CCC(C=O)=C[C@@H]2[C@@H]1C2(C)C	2356736753	LZOYQEJXRXAVOY-NPCUJANDSA-N	310.390	1.611	50	1	DDGF	
CCOC1=CC(=O)/C(=C/NNC(=O)[C@@H](O)c2ccccc2)C=C1	13122414	DDWWUAAJUQBNST-BYIUCRAPSA-N	314.341	1.284	50	3	DDGF	
O=C(NO)c1cccc(C(=O)N/N=C/c2cccnc2Cl)c1	95808822	VXZOARLDMKDFSH-CAOOACKPSA-N	318.720	1.618	50	1	DDGF	
C[C@H](Br)C(=O)Nc1cccc(NC(=O)NC=O)c1	40975757	UNAUHZDESFAALZ-ZETCQYMHSA-N	314.139	1.686	50	1	DDGF	
O=C(NN1C(=O)[C@@H](Cl)[C@H]1c1ccccc1O)c1ccncc1	103295199	ORYBEPNLTKQSOR-QWHCGFSZSA-N	317.732	1.623	50	1	DDGF	
COc1nc(C#N)nc(N(CC(C)C)NC(=O)OC(C)(C)C)n1	58574717	OZMMCJYTBHRHLB-UHFFFAOYSA-N	322.369	1.654	50	1	DDGF	
Cc1cc2c(cc1F)[C@@H](c1sc(B(O)O)cc1C)NCC2	962144470	LEWDAXZUSDHIRC-AWEZNQCLSA-N	305.183	1.419	50	1	DDGF	
CC1(C)C=C2C(=NN(c3ccccc3CO)C(N)=C2C#N)CO1	13838663	AVPNRUUXMILACL-UHFFFAOYSA-N	310.357	1.784	50	1	DDGF	
O=C1NC(=O)c2cc(NC[C@H](O)CCl)cc3cccc1c23	1857545812	OJNMTZLNZBKEAZ-SNVBAGLBSA-N	304.733	1.735	50	1	DDGF	
COCCOC(=O)C(C#N)=Cc1cc(OC)c(OC)cc1OC	2356672325	FSIUMWMOEGIHJM-UHFFFAOYSA-N	321.329	1.809	50	1	DDGF	
NNC(=O)c1ccc2nc(/C=C3\OC(=O)c4ccccc43)[nH]c2c1	586906538	NNZXZAHWGMRNHI-ZSOIEALJSA-N	320.308	1.835	50	1	DDGF	
NNC(=O)c1cccc(-n2ncc3ccc(Cl)cc3c2=O)c1	587652715	FUDJXKDDFORVLH-UHFFFAOYSA-N	314.732	1.643	50	1	DDGF	
CNc1ncnc(NNC(=O)Nc2ccccc2)c1[N+](=O)[O-]	4362621	DTYQTLBEDNMAPX-UHFFFAOYSA-N	303.282	1.575	50	1	DDGF	
CC(=O)C1=C(O)/C(=C(\C)Nc2ccc(N)c(O)c2)C(=O)OC1=O	169320148	ALGUOZJRIQBTCT-WDZFZDKYSA-N	318.285	1.145	50	1	DDGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1cnnn1C)O2	587373609	RRGKSPOTRCMEQU-CQSZACIVSA-N	306.753	1.805	50	1	DDGF	
O=C/C=C/c1ccc(O)c(-c2cc(C[C@H](O)CO)ccc2O)c1	33832386	NHIYVGKMRUPRNM-YUKKFKLSSA-N	314.337	1.873	50	1	DDGF	biogenic,in-vitro
Cc1cc2c(cc1F)[C@@H](c1c(F)cccc1B(O)O)NCC2	962148194	RKBVMWVTGPPTQM-INIZCTEOSA-N	303.117	1.188	50	1	DDGF	
COC(=O)c1c(O)c2c3c(c(O)cc(O)c3c1C)C(=O)OC2=O	85560664	GFQDNLMNKMUENM-UHFFFAOYSA-N	318.237	1.362	50	1	DDGF	
CC1(C)OS(=O)(=O)C2=C1NC(N)=C(C#N)[C@H]2c1ccccc1	1857614149	VLGOQAFONYETIO-LLVKDONJSA-N	317.370	1.417	50	1	DDGF	
Cn1c(CCl)nc2c1C(=O)c1c(nc(CCl)n1C)C2=O	25443	BALDHZXOSZRRLN-UHFFFAOYSA-N	313.144	1.407	50	1	DDGF	
CCOCCOC(=O)/C(C#N)=C\NCc1ccc(Cl)nc1	103180754	OSPFRDQPEGVISE-BENRWUELSA-N	309.753	1.812	50	1	DDGF	
O=C(Cc1ccc(Cl)cc1)NN/C=C1/C=CC(=O)C(O)=C1	34208608	GSWKQUGVNDAFPG-LUAWRHEFSA-N	304.733	1.968	50	3	DDGF	
C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(\C=O)C[C@H](O)[C@@H]12	238750776	JUPBOGOLFJPVQW-RGCSGKGMSA-N	320.341	1.244	50	1	DDGF	
CCn1cc(C(=O)NNC)c(=O)c2ccc(-c3ccncc3)cc21	5848310	RJMNXAXSLWBHDO-UHFFFAOYSA-N	322.368	1.948	50	1	DDGF	
N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)n1ccnc1	1857590339	AODKFRPLXFZFSG-YCRREMRBSA-N	300.230	1.450	50	1	DDGF	
COc1cc2c3c(c1)O[C@]1(COC(CCl)=CC1=O)[C@@H](C2)C3=O	587422053	OZLCFJOLPCCGKB-MEDUHNTESA-N	320.728	1.903	50	1	DDGF	
C[C@H](Br)C(=O)Nc1cc(C(=O)NC(N)=O)cs1	40424706	BZDOVBHLYSLNQS-BYPYZUCNSA-N	320.168	1.279	50	1	DDGF	
O=C(CCc1ccc(O)cc1)N/N=C/c1ccc(O)c(O)c1O	1772603797	SHKRFRMXWHNKAJ-RQZCQDPDSA-N	316.313	1.592	50	1	DDGF	
COC(C)(C)[C@H](Br)c1nc2c(O)nc(O)nc2[nH]1	586971673	WFEVKIDODKZRCE-RXMQYKEDSA-N	317.143	1.625	50	1	DDGF	
CNC(=S)NNC(=O)c1sc(-c2ccccc2)cc1N	958585551	AVDCSGQWWANGBG-UHFFFAOYSA-N	306.416	1.736	50	1	DDGF	
OB(O)c1c(F)ccc([C@@H]2NCCc3cccc(Cl)c32)c1F	963390049	FKQZRYZHNQRHID-HNNXBMFYSA-N	323.535	1.533	50	1	DDGF	
CO[C@@]12OOC3(C=C1C(=O)C(C)(C)C(=O)C2(C)C)CCNCC3	199500275	JSDCFZAOJVQPHT-QGZVFWFLSA-N	323.389	1.544	50	1	DDGF	
N#CC1=C(N)[C@H]2[C@H](C(C#N)C#N)c3ccc(O)cc3O[C@H]2C=C1N	101033726	OTZNNEGCUHTCMS-ARFHVFGLSA-N	319.324	1.109	50	1	DDGF	
COc1cc(O)c2c(=O)oc([C@H](O)[C@H](O)CCl)cc2c1	13385952	FJYFQXJJSFYJQV-BXKDBHETSA-N	300.694	1.140	50	1	DDGF	biogenic
N#Cc1ccc([C@@H]2SC[C@@H](C(=O)O)N2C(=O)CCl)cc1	71318449	UWTUHQVZMYUTND-JQWIXIFHSA-N	310.762	1.824	50	1	DDGF	
CN(C)CCSSCCCNC(=O)c1cccc[n+]1[O-]	618007927	NKPRPBIPJSDTGN-UHFFFAOYSA-N	315.464	1.383	50	1	DDGF	
O=C(CNC(=O)c1ccco1)NN/C=C1\C=Nc2ccccc21	15953389	GKYDTSIANCXTNV-PKNBQFBNSA-N	310.313	1.387	50	3	DDGF	
CC1=C[C@]23[C@H](COC(=O)[C@]2(O)CCl)C(C(=O)O)=C[C@H]3[C@H]1C	83921549	JIBVJJZCSYJNBC-GMBDUWKCSA-N	312.749	1.353	50	1	DDGF	in-vitro
O=C(NNC(=O)c1ccncc1)C(=O)c1c[nH]c2ccccc12	103248230	XENKEQCVVAJZIL-UHFFFAOYSA-N	308.297	1.207	50	1	DDGF	
C[C@@H]1CC[C@H]2[C@](C)(O)[C@H](O)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4	169371508	VJDPYLVAPKKBFT-IPTDIXAVSA-N	300.351	1.302	50	1	DDGF	
BrC/C=C/c1nc2ccc(-n3cnnn3)cc2[nH]1	586974226	SXQFQHZXNKXWPU-OWOJBTEDSA-N	305.139	1.947	50	1	DDGF	
CC1(C)[C@@H](Cl)[C@@H](O)C[C@]2(C)[C@@H](C(=O)O)[C@](C)(O)C[C@@H]3O[C@]312	38248148	QUHIFZVMNSLMAB-ZEBSVQATSA-N	318.797	1.384	50	1	DDGF	
Cc1sc2c(c1C)CCN[C@@H]2c1ccc(B(O)O)cc1F	963025712	OUFYZUVPFQTPCN-CQSZACIVSA-N	305.183	1.419	50	1	DDGF	
COC1=C/C(=C/NNC(=O)c2cccc([N+](=O)[O-])c2)C=CC1=O	17023789	FBZGNYOWKQGLEQ-MDZDMXLPSA-N	315.285	1.382	50	3	DDGF	
CCOCCOC(=O)/C(C#N)=C(\NC[C@H]1CCCO1)SC	35329168	FZVXXSUNOIJIRT-GXZRWPEMSA-N	314.407	1.433	50	1	DDGF	
COc1ccc([C@H]2C[C@@H]2C(=O)NNC(=O)c2ccncc2)cc1	49070795	SRZCSOQITFVKFA-CABCVRRESA-N	311.341	1.655	50	1	DDGF	
C=[N+]([O-])c1cc(C(=O)NNC(=O)NCc2ccccc2)n(C)c1	299840512	XQWMLGFCNBGKFW-UHFFFAOYSA-N	315.333	1.012	50	1	DDGF	
O=CC1=CCC[C@H](C(=O)O)[C@]2(C1)Oc1ccc(O)cc1C2=O	2356335116	TWZIYFUINRYVHC-WBMJQRKESA-N	302.282	1.716	50	1	DDGF	
O=c1oc2ccccc2c2nn(S(=O)(=O)CCCl)cc12	1857551756	VXTDOQFXNKXNCB-UHFFFAOYSA-N	312.734	1.559	50	1	DDGF	
O=C(Cc1ccccc1)N/N=C/c1c(-c2ccccc2)no[n+]1[O-]	169352105	UPERCTABCHFWLS-LDADJPATSA-N	322.324	1.668	50	1	DDGF	
CC1(C)[C@H]2CC[C@@H](C/N=C(/N)CSS(=O)(=O)O)[C@H]1C2	261178899	VOOABHIKMGRJFC-LPEHRKFASA-N	306.453	1.952	50	3	DDGF	
O=C(O)C(=O)N[C@@H](CSSCc1ccccc1)C(=O)O	84651863	OXPKNERDDFYESW-VIFPVBQESA-N	315.372	1.222	50	1	DDGF	
NNC(=O)c1ccc2nc(-c3cc(CO)ccc3F)[nH]c2c1	587140851	SIEQHFBACVTNGJ-UHFFFAOYSA-N	300.293	1.465	50	1	DDGF	
O=C(CNc1cccc(-n2cccn2)c1)N/N=C/c1ccncc1	201287131	CHKFOOXYQJMUPL-UDWIEESQSA-N	320.356	1.830	50	1	DDGF	
O=C(NNC(=O)c1csnn1)c1ccc(C(F)(F)F)cc1	45355197	JAFRMHVNKQPKAD-UHFFFAOYSA-N	316.264	1.632	50	1	DDGF	
COc1ccc(C(=O)NCCSSCCN)c(OC)n1	618007701	LYYYALYJZZIIIS-UHFFFAOYSA-N	317.436	1.169	50	1	DDGF	
O=C1c2nc3nc(O)nc(O)c3cc2CC[C@H]1Br	587365066	AOZGPJVDHYRKJN-ZCFIWIBFSA-N	310.107	1.328	50	1	DDGF	
NC(=O)C(=O)N/N=C/c1ccc(Oc2ccc(F)cc2)cc1	27311233	RVGJZWVOWQKMFF-GIJQJNRQSA-N	301.277	1.553	50	1	DDGF	
CC=C(C=O)[C@H](CC=O)CC(=O)OCCc1ccc(O)c(O)c1	2356457663	XLPXUPOZUYGVPD-CQSZACIVSA-N	320.341	1.924	50	1	DDGF	
O=C(/C=C/c1ccc(O)c(O)c1)NNC(=O)c1ccc(O)cc1	299830817	PJGIWUDIIZEXME-KRXBUXKQSA-N	314.297	1.278	50	1	DDGF	
CO[C@@H]1C[C@H](NC(=O)N(CCCl)N=O)[C@@H](OC)[C@@H](C)O1	26378524	IESPLVVSEPQBSU-KATARQTJSA-N	309.750	1.083	50	1	DDGF	
Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)CCl)cc1	26674928	FKGREITWHQCAHX-LLVKDONJSA-N	315.778	1.483	50	1	DDGF	
N#CC1=C(N)N2C(=O)CSC2=C(C#N)[C@H]1c1ccc(F)cc1	45286377	YWNMFBTVCWZKEV-ZDUSSCGKSA-N	312.329	1.927	50	1	DDGF	
C/C(=N\OCC(=O)NN/C=C1\C=CC=CC1=O)c1cccs1	13118841	BNFXOWKVZFBRJS-SOWMPKKWSA-N	317.370	1.689	50	3	DDGF	
COc1cc(O)c2c(=O)oc(C[C@H](Cl)CO)cc2c1O	2356703355	YQDKBMBOGVESDO-LURJTMIESA-N	300.694	1.355	50	1	DDGF	
C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(/C=O)C[C@H](O)[C@@H]12	238775559	JUPBOGOLFJPVQW-ZXWZOHFTSA-N	320.341	1.244	50	1	DDGF	biogenic
CN(C)CCSSCCNC(=O)c1ccc(N)nc1	621477335	FRBDXXZQIDOZSL-UHFFFAOYSA-N	300.453	1.337	50	1	DDGF	
NNC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1	215839720	UWGKTMLJOJPQTM-UHFFFAOYSA-N	310.309	1.829	50	1	DDGF	
CC(C)CC(=O)OCC1=COC=C2C1=CC(=O)[C@]2(O)CCl	1857750176	BVMDJRIORNGRAL-HNNXBMFYSA-N	312.749	1.853	50	1	DDGF	
CCOC1=CC=C/C(=C\NNC(=O)Cc2cccs2)C1=O	135637745	PKMPOUSISUPHIM-ZHACJKMWSA-N	304.371	1.855	50	3	DDGF	
[N-]=[N+]=NCCOCCOCCOCCn1nncc1CCl	1857554878	MIXFSXQKNSZENK-UHFFFAOYSA-N	318.765	1.377	50	1	DDGF	
CC(=O)C1=C(O)/C(=C(\C)Nc2cccc(N)c2)C(=O)OC1=O	169316776	DFSNDOOTSIMEGO-XFFZJAGNSA-N	302.286	1.439	50	1	DDGF	
O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(B(O)O)cc1	404929141	BQLFUHYZTSOUID-XCVCLJGOSA-N	301.538	1.672	50	1	DDGF	
C/C=C(/C=O)[C@@H](CC=O)CC(=O)OCCc1ccc(O)c(O)c1	36462653	XLPXUPOZUYGVPD-VMPILDALSA-N	320.341	1.924	50	1	DDGF	
Cc1c(NC(N)=O)cccc1-c1nc2ccc(C(=O)NN)cc2[nH]1	587238582	DNYVLIIQXDKVAC-UHFFFAOYSA-N	324.344	1.632	50	1	DDGF	
NNC(=O)c1ccc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c2c1	586900288	BEWRPZSTJOIYPY-SWLSCSKDSA-N	308.341	1.735	50	1	DDGF	
N#CC1=C(N)[C@@H]2[C@@H](CC1=N)Oc1ccc(O)cc1[C@@H]2C(C#N)C#N	169718731	BNZGAHZHACLVEA-OWCLPIDISA-N	319.324	1.676	50	1	DDGF	
O=C1C=CC([N+](=O)[O-])=C/C1=C\NNC(=O)C1[C@H]2CCCC[C@H]12	100527788	FNFRQOJCOIICQN-OMJLJAAMSA-N	303.318	1.227	50	3	DDGF	
COC1=C/C(=C/NNC(=O)CCc2c(C)n[nH]c2C)C=CC1=O	13119010	JFIWBTWPIOWIPX-FMIVXFBMSA-N	316.361	1.133	50	3	DDGF	
O=C1C=Cc2ccccc2/C1=C/NNC(=O)c1ccc(CO)nc1	13130846	STRRHRUKTVYEDX-YBEGLDIGSA-N	321.336	1.445	50	3	DDGF	
CC(C)=CC[C@@H]1O[C@]1(C)[C@@]1(CO)OC(=O)CC[C@]1(O)CCl	2356326061	UJAIFASNQZFBSW-CYUUQNCZSA-N	318.797	1.538	50	1	DDGF	
CN(CCBr)[P@@](=O)(O)OC[C@H]1CCCO1	49785875	OSWYGPCQSHQTCF-MRVPVSSYSA-N	302.105	1.609	50	1	DDGF	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1F)c1cc(O)cc(O)c1	1857561476	QRQAGHYUSJZVIW-FRKPEAEDSA-N	319.248	1.909	50	1	DDGF	
O=C1C(Cl)=C(NCCBr)C(=O)c2ncccc21	102029813	LNLFDWHYOQDULF-UHFFFAOYSA-N	315.554	1.896	50	1	DDGF	
NNC(=O)c1ccc2nc([C@H](O)c3ccccc3Cl)[nH]c2c1	587059566	SHBMQRULHSGJNL-CYBMUJFWSA-N	316.748	1.902	50	1	DDGF	
CC(=O)O[C@H]1C(C)(C)[C@H]2C(=C(C=O)[C@H](C)C[C@H]2O)[C@@]1(C)C=O	2356719931	LOZDGOGEQSPGNS-VNZWWNJCSA-N	308.374	1.676	50	1	DDGF	
O=C(Cl)CN1CCN(c2ccc([N+](=O)[O-])cc2F)CC1	96935495	AILOMKNFDNRPHP-UHFFFAOYSA-N	301.705	1.621	50	1	DDGF	
Cc1cc(B(O)O)sc1[C@@H]1NCCc2c1sc(C)c2C	963007244	HGCGPAIXJUNXAO-LBPRGKRZSA-N	307.249	1.650	50	1	DDGF	
CS(=O)(=O)c1ccc(NC(=O)/C(C#N)=C(\O)C2CC2)cc1	100785111	CLGUDIQMDJGXDL-SEYXRHQNSA-N	306.343	1.774	50	1	DDGF	
O=CC=Cc1ccc(O)c(-c2cc(C[C@@H](O)CO)ccc2O)c1	2356456687	NHIYVGKMRUPRNM-CQSZACIVSA-N	314.337	1.873	50	1	DDGF	
CC#CC#CC=C1O[C@]2(OC=C[C@@H]2OC(C)=O)[C@H](O)[C@@H]1Cl	2356512180	OMTKEJWBQVTEHK-YJNKXOJESA-N	308.717	1.067	50	1	DDGF	
N[C@@](S)(/C=C/c1ccccc1)NNC(=O)c1ccncc1	96910746	XOTFACJDPHNNJM-PPYMECGQSA-N	300.387	1.572	50	1	DDGF	
O=C(ON/N=C/[C@H]1[C@@H]2C[C@@H](O)[C@H]1C[C@@H]2Cl)c1ccncc1	1857608544	OILMBULHHOCPIT-UNEDGRMSSA-N	309.753	1.353	50	1	DDGF	
N#Cc1ccc(NC(=S)NNC(=O)c2ccccc2O)cc1	1857558203	FLWHDBYCVGLRDE-UHFFFAOYSA-N	312.354	1.895	50	1	DDGF	
C[C@@H](O)CCO[P@@](=O)(N(CCCl)CCCl)N1CC1	1865737	MAKFSABVWJGETN-MGNBDDOMSA-N	319.169	1.977	50	1	DDGF	
Cc1cnc(C(=O)NCCSSCCN(C)C)cn1	618008059	QQRAKOYLAWPVPC-UHFFFAOYSA-N	300.453	1.458	50	1	DDGF	
N#C/C(=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1)c1nccs1	1857584442	TZGSPKGCXVVCJQ-YFHOEESVSA-N	304.287	1.813	50	1	DDGF	
CN(C)S(=O)(=O)c1cccc2nc(CBr)[nH]c12	586971897	AKKJNQLWNUGNQC-UHFFFAOYSA-N	318.196	1.708	50	1	DDGF	
CS(=O)(=O)c1ccc(/C=N/NC(=O)c2ccccc2)cc1	1772639078	CJVLJZRIZQNXGH-LFIBNONCSA-N	302.355	1.854	50	1	DDGF	
Cc1ccc(NNC(=O)[C@@H](O)[C@H](N)CCSC(C)C)cc1	27997381	VMAOAHCFLQUCLG-KGLIPLIRSA-N	311.451	1.658	50	1	DDGF	
O=C(CCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-])NO	95808613	JBDODEPCSKWAAB-NTEUORMPSA-N	308.294	1.111	50	1	DDGF	
NNC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587655662	DBONRVWMKUUPCA-UHFFFAOYSA-N	316.267	1.773	50	1	DDGF	
Oc1nc(O)c2cc3c(nc2n1)CC[C@@H](CBr)C3	587366669	OWJNUKBQNZGCKO-ZCFIWIBFSA-N	310.151	1.936	50	1	DDGF	
COC(=O)[C@@]1([C@@H](Cl)C(C)=O)NCCc2ccc(F)c(C)c21	962369977	CIAUKCPWFJOEGY-DZGCQCFKSA-N	313.756	1.845	50	1	DDGF	
Cc1cc(C(=O)NN/C=C2\C=C(C(C)(C)C)C=CC2=O)n[nH]1	104033465	NJDRICBKWUCWPK-PKNBQFBNSA-N	300.362	1.948	50	3	DDGF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(C=O)C[C@H](O)[C@H]12	2356634695	JUPBOGOLFJPVQW-XHSDSOJGSA-N	320.341	1.244	50	1	DDGF	
Cc1c(C(=O)NCCSSCCN(C)C)cnn1C	618008117	ANNUKLHUZARHCX-UHFFFAOYSA-N	302.469	1.401	50	1	DDGF	
O=C1OC(=O)c2cc(-c3nc4nc(Cl)c[nH]c-4n3)ccc21	586907686	NRTGTFFLTMBBOF-UHFFFAOYSA-N	300.661	1.936	50	1	DDGF	
Cc1ccc(C(=O)c2ccc(C(=O)NNC(N)=S)cc2)cc1	82158293	BHGRSMNPEQSDMT-UHFFFAOYSA-N	313.382	1.704	50	1	DDGF	
COc1ccccc1/C=N/NC(=O)Cn1c([N+](=O)[O-])cnc1C	96927654	BUIICYPUYIRDQU-FRKPEAEDSA-N	317.305	1.259	50	1	DDGF	
Cc1ccccc1-n1cc(/C=N/NC(=O)c2ccncc2)nn1	72181503	JAFVNWNNLFFILD-VCHYOVAHSA-N	306.329	1.735	50	1	DDGF	
CC(=O)N/N=C1/c2ccccc2-n2c1nc1ccccc1c2=O	95596290	HSZZUGHWTRSGAX-HKWRFOASSA-N	304.309	1.588	50	1	DDGF	
COC(=O)c1c(CCl)noc1C(=O)NC[C@H]1CCCO1	8691314	BXBDTLZWZZJTLK-SSDOTTSWSA-N	302.714	1.109	50	3	DDGF	
O=C(CCCCCC(=O)N/N=C/c1ccc(O)cc1O)NO	95808304	JRJDBHHNRXAUES-OQLLNIDSSA-N	309.322	1.004	50	1	DDGF	
COc1ncc(F)cc1-c1nc2cc(C(=O)NN)ccc2[nH]1	587175533	FGVYZBJYXFOKPV-UHFFFAOYSA-N	301.281	1.376	50	1	DDGF	
Cc1c(/C=N/NC(=O)c2ccccc2)[n+](=O)c2ccccc2n1O	1772627316	FZRDUENHRDHYRA-WOJGMQOQSA-O	323.332	1.865	50	1	DDGF	
COc1ccc(/C=N/NC(=O)Nc2nnc(S)s2)cc1	28863622	IWXYMJYWMSFUPE-WUXMJOGZSA-N	309.376	1.991	50	1	DDGF	
O=C([C@@H](Cl)c1ccc2c(O)nc(O)nc2n1)C(F)(F)F	587368821	PIIYXIGXPOMMJS-YFKPBYRVSA-N	307.615	1.847	50	1	DDGF	
CC#CC#CC=C1O[C@]2(CC[C@H](OC(C)=O)CO2)[C@@H](O)[C@@H]1Cl	2356419473	TZXLQQXPYRGBRA-DRPJVOAASA-N	324.760	1.334	50	1	DDGF	
CC1=C[C@@H]2OC(=O)[C@H](C)[C@@H]2CCC(C=O)=CC[C@H]1OC(=O)CN	2356627272	CLLVDTCVSNACGX-BEAPCOKYSA-N	321.373	1.290	50	1	DDGF	
C[C@H](O)CCO[P@@](=O)(N(CCCl)CCCl)N1CC1	1865736	MAKFSABVWJGETN-YPMLDQLKSA-N	319.169	1.977	50	1	DDGF	
Cc1ccc(/C=N/NC(=O)CN2C(=O)c3ccccc3C2=O)cc1	96930174	AZUXNNRVMDJXQC-VXLYETTFSA-N	321.336	1.741	50	1	DDGF	
COC1=C/C(=C/NNC(=O)c2ccc3c(c2)OCO3)C=CC1=O	15879916	XSOSPZGAPIFORZ-CSKARUKUSA-N	314.297	1.203	50	3	DDGF	
COC(=O)[C@@H](Cl)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587416964	GZLBJQMEMGCVFS-XXLQHYSLSA-N	310.733	1.982	50	1	DDGF	
CN1C(=O)[C@@H](CCNC(=O)CCl)[C@](C)(c2ccccc2)C1=O	169332927	MEKFUKJSKGPLJA-WBMJQRKESA-N	322.792	1.304	50	1	DDGF	
O=C(Cc1ccc(O)cc1)N/N=C1\C(=O)Nc2ccc(F)cc21	72179171	DYSNVPKZCAKRPF-UHFFFAOYSA-N	313.288	1.546	50	1	DDGF	
Cc1nc2sccn2c1C(=O)NNC(=O)c1ccccc1	653782509	QMJBAPVFHGCEFX-UHFFFAOYSA-N	300.343	1.779	50	1	DDGF	
COC(=O)/C(C#N)=C1\SCC(=O)N1c1ccc(OC)cc1	1857656574	YXOPGERQTLBTEO-QBFSEMIESA-N	304.327	1.683	50	1	DDGF	
CC(C)(C)/C=N/NC(=O)CNC(=O)c1ccc2c(c1)OCCO2	4738443	GWANPQSHWJHAPF-VCHYOVAHSA-N	319.361	1.336	50	3	DDGF	
N[C@H](CCl)c1nc2cc(I)cnc2[nH]1	587010970	PHJHHTVYBLSDKI-RXMQYKEDSA-N	322.537	1.801	50	1	DDGF