smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
NC(=O)CN(CCC=O)CC(N)=O	62542025	OWRMEHOAEVCYSW-UHFFFAOYSA-N	187.199	-2.152	30	10	AAEE	
C[C@@H](N/C(N)=N/N)c1nn[nH]n1	82955679	UVRLYBHANGPHIB-UWTATZPHSA-N	170.180	-1.961	30	10	AAEE	
NN[C@@H](CS)C(=O)O	104565559	UVVJMVQGNOJTLF-REOHCLBHSA-N	136.176	-1.167	30	10	AAEE	
N[C@H]([C@@H](O)C=O)[C@@H](O)CO	143725030	MMXFRBUSRCGQCE-VAYJURFESA-N	149.146	-2.773	30	10	AAEE	
NC(N)=N/C(N)=N/[C@H]1CCCNC1=O	216021027	SBNHSSNYUMBNKV-BYPYZUCNSA-N	198.230	-2.147	30	10	AAEE	
C[C@H](O)CNC(=O)C(=O)NCC#N	235569772	FLPBPYMGKJRTDG-YFKPBYRVSA-N	185.183	-1.877	30	10	AAEE	
C[C@@H]1C(=O)NCCN1C[C@H](N)C#N	261101023	YHOMFHIQCDSAHS-RNFRBKRXSA-N	182.227	-1.342	30	10	AAEE	
N[C@H]1[C@H](S)[C@@H](O)[C@@H](CO)O[C@H]1O	306814893	BACZRWFJSJTSAH-QBFJYBIGSA-N	195.240	-2.318	30	10	AAEE	
N[C@@H]1[C@H](O)O[C@H](CS)[C@H](O)[C@@H]1O	307291541	BOKVSMMNTPRSQY-FPRJBGLDSA-N	195.240	-2.318	30	10	AAEE	
C[C@H](O)[C@H](/N=C\[C@@H](O)CO)C(=O)O	308071641	KGPZYSPOBQZCOR-FERYAZMLSA-N	191.183	-1.756	30	10	AAEE	
C/N=C(/NC)N[C@@H](CO)COC	386296491	QLXYCTLVQWOHAX-LURJTMIESA-N	175.232	-1.212	30	10	AAEE	
CN(C)/N=C/[C@H](O)[C@@H](O)[C@@H](O)CO	584659555	XILDCHAQSICKLB-MXHOAZACSA-N	192.215	-2.391	30	10	AAEE	
O[C@H]1COC[C@@H]1NC[C]1C#CNN1	885202232	UMMWSTCSTXEEPT-YUMQZZPRSA-N	182.203	-2.064	30	10	AAEE	
CN1NN=C=C1N1C#CN[C-]1CCN	885594346	QHZGSHDREQRZRR-UHFFFAOYSA-N	191.218	-1.476	30	10	AAEE	
NCC#Cc1nnc2nc[nH]n12	1880680280	QBBUEWAHCAIKOZ-UHFFFAOYSA-N	162.156	-1.237	30	10	AAEE	
N#CC[C@@H](O)CO[C@@H](CN)C(=O)O	1884117896	JQTLKCUKVGGUPX-RITPCOANSA-N	188.183	-1.311	30	10	AAEE	
C#CCCN1CC2(C1)OC[C@H](O)[C@@H]2O	1886166079	HAILUWHQZSCECJ-IUCAKERBSA-N	197.234	-1.184	30	10	AAEE	
C#CCNC(=O)[C@@H]1NCC[C@@H](O)[C@@H]1O	1886188969	RGIAXADBYURYJQ-PRJMDXOYSA-N	198.222	-2.181	30	10	AAEE	
C#CC#CC1CN(C[C@@H](O)CO)C1	1887344837	JXZTYXXQXHQPCT-SNVBAGLBSA-N	179.219	-1.092	30	10	AAEE	
C#CCCN[C@@]1(C(=O)O)COC[C@H]1N	1893150432	MYJNXZFLXBTOJJ-APPZFPTMSA-N	198.222	-1.220	30	10	AAEE	
CN=C(NC)NCC[C@H](O)CCO	1893418807	FEGFELHTUZTQGZ-ZETCQYMHSA-N	189.259	-1.085	30	10	AAEE	
C=C(CO)CCNS(=O)(=O)NC	1923856584	ZZATWJLAEUIEEY-UHFFFAOYSA-N	194.256	-1.021	30	10	AAEE	
C#CCOC1CN([C@@H](CN)C(=O)O)C1	1929066119	GFDAGKSBCWEKRO-QMMMGPOBSA-N	198.222	-1.268	30	10	AAEE	
CN(C)CC#CCNC(=O)CCON	1935246972	NRNPCYCXRPTNNW-UHFFFAOYSA-N	199.254	-1.052	30	10	AAEE	
N#C[C@H](CN)Cn1cnnn1	1952360262	IFGZQWXILCYJMT-YFKPBYRVSA-N	152.161	-1.228	30	10	AAEE	
COC[C@@](O)(CO)CNCCC#N	1954387703	ZUPMEAWRRFUGQL-QMMMGPOBSA-N	188.227	-1.141	30	10	AAEE	
C#CC(=O)N1CC(OC)(C(N)=O)C1	1954527694	BAAZLXJWMCPVBO-UHFFFAOYSA-N	182.179	-1.668	30	10	AAEE	
COCC#CC(=O)C1(N)COC1	2209050152	WHAXRAWESVGVCK-UHFFFAOYSA-N	169.180	-1.067	30	10	AAEE	
Cn1c(=O)cc(O)n(CCC=O)c1=O	2241379287	GQYAJKISSDDGOM-UHFFFAOYSA-N	198.178	-1.158	30	10	AAEE	
C[C@@H](N)C#CC(=O)NS(C)(=O)=O	2297010547	TZFIBZQBFGDRPH-RXMQYKEDSA-N	190.224	-1.587	30	10	AAEE	
N/N=C(/N)[C@@H]1COCCO1	55305750	UKTGYVCBKCVGBN-BYPYZUCNSA-N	145.162	-1.367	30	10	AAEE	
NC(=O)[C@H]1NOC1=O	59700962	BZLLRPSACFMFCC-PVQJCKRUSA-N	116.076	-2.098	30	10	AAEE	
N#CCN1CCN(CC(=O)O)C(=O)C1	60050776	LCLGJVVYMLFSNU-UHFFFAOYSA-N	197.194	-1.261	30	10	AAEE	
CN(CC(=O)NCC#N)[C@H]1CCNC1	70894460	RHCDWLRBNMFKIJ-QMMMGPOBSA-N	196.254	-1.080	30	10	AAEE	
N/C(=N\O)N[C@@H]1CCC(=O)NC1	82516232	VAUIVZHHBNBMFS-SCSAIBSYSA-N	172.188	-1.442	30	10	AAEE	
N#CC1=[N+]([O-])O[C@]1(N)O	104635848	MACLJBZULJMDHY-GSVOUGTGSA-N	129.075	-1.989	30	10	AAEE	
CC(/N=N\C(N)=N\N)=N/N	104642953	PUALDQRSWHPKAW-TWDGKRCQSA-N	143.154	-1.081	30	10	AAEE	
C=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(N)=O	211226317	HJTHGZDGBUEUMU-BXKVDMCESA-N	191.183	-2.899	30	10	AAEE	
Cn1cc(C[C@H](O)C=O)nn1	236076412	KEGGOBGYTHKKDV-LURJTMIESA-N	155.157	-1.083	30	10	AAEE	
N#C[C@@H]1CN2CC[C@H](O)[C@@H]2[C@H](O)[C@@H]1O	306219896	NIQYIVHZXHYOLU-WUNNTHRKSA-N	198.222	-1.703	30	10	AAEE	
C#CC(=O)NCCCNC(=O)C#C	308383134	RQUNXHNGFRMDIB-UHFFFAOYSA-N	178.191	-1.125	30	10	AAEE	
C[C@@H](C=O)N1CC(C(N)=O)C1	575510399	CKVTYAZKBJDDFO-YFKPBYRVSA-N	156.185	-1.009	30	10	AAEE	
N[C@H](CC1=C=S=NN1)[C]1NC#CN1	642816805	AMHVJXHETFEEIR-ZCFIWIBFSA-N	194.243	-1.626	30	10	AAEE	
CN1CC(CN=C2NCC(O)CN2)C1	691968991	LFLMWRXZTHLJJN-UHFFFAOYSA-N	198.270	-1.542	30	10	AAEE	
C[C@H](CC(N)=O)NC(=O)C#CCN	717442810	BPDUEPYHAKZXMI-ZCFIWIBFSA-N	183.211	-1.671	30	10	AAEE	
C#CCNCC(=O)N1CC[C@H]1C(N)=O	757145270	KZIBEZDOASHFKA-ZETCQYMHSA-N	195.222	-1.705	30	10	AAEE	
NC1CN(C(=O)CN2C#CNN2)C1	885390206	ZJMIGXQNLSUXRQ-UHFFFAOYSA-N	181.199	-2.601	30	10	AAEE	
CN(CC#N)C(=O)[C-]1C#CC(=O)NN1	885589531	HGQLLXDHVSLLRF-UHFFFAOYSA-N	191.170	-1.862	30	10	AAEE	
CCN(CCO)C(=O)[C@@H](O)C=O	1866358872	OCGYSHGPHHUYAU-LURJTMIESA-N	175.184	-1.613	30	10	AAEE	
C=C[C@@H](N)C(=O)NCc1nc[nH]n1	1882534895	SQJFXAFHZLZKOK-RXMQYKEDSA-N	181.199	-1.066	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@@H](CO)[C@@H](C)O	1882537611	ZRMKRWFTZZMLLD-QYNIQEEDSA-N	188.227	-1.642	30	10	AAEE	
C=CC1(O)CN(C(=N)NC(=N)N)C1	1883355458	RLDAIKCLPKHDSZ-UHFFFAOYSA-N	183.215	-1.363	30	10	AAEE	
CC#CC(=O)[C@@H](O)[C@H]1CNCCO1	1883939171	RBYCHSJJJBVVLZ-RKDXNWHRSA-N	183.207	-1.072	30	10	AAEE	
C#CC(=O)NCC1(N)COC1	1931436496	ZZPVXEXEAFAYSB-UHFFFAOYSA-N	154.169	-1.537	30	10	AAEE	
C#C[C@]1(O)CCN(C[C@@H](N)CO)C1	1931757307	DZCWYOJIOROTRT-BDAKNGLRSA-N	184.239	-1.624	30	10	AAEE	
C#CCNC(=O)C12CC(N)(CO1)C2	1968766872	ADNHZFYLPTTXRD-UHFFFAOYSA-N	180.207	-1.004	30	10	AAEE	
COCC#C[C@H](N)c1nnn(C)n1	2209257934	GKZIXMORQJCPTA-LURJTMIESA-N	181.199	-1.140	30	10	AAEE	
CN(CC=O)C(=O)C(C)(CO)CO	2241246556	OREYWAZYGRXDQT-UHFFFAOYSA-N	189.211	-1.365	30	10	AAEE	
C#CCOC[C@@H](NC)C(N)=O	2241623517	ZFCZDCOZEFMQCE-ZCFIWIBFSA-N	156.185	-1.291	30	10	AAEE	
C=CCC1(O)CN(C[C@@H](N)CO)C1	2241788091	RSAGDHWDFILAAV-MRVPVSSYSA-N	186.255	-1.071	30	10	AAEE	
C#CCN(OC)C(=O)CN1CC(N)C1	2241789988	SCEFQPNXZFDMNQ-UHFFFAOYSA-N	197.238	-1.348	30	10	AAEE	
O=C(NO)[C@H](O)[C@H](O)[C@@H](O)CO	17064096	AGVYHANDLPZRFS-PZGQECOJSA-N	181.144	-3.433	30	10	AAEE	
CO/N=C(/C[C@@H](O)CN)C(=O)O	34438973	VGTLAELLDGSTRZ-NHUTWFAYSA-N	176.172	-1.217	30	10	AAEE	
NOC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=O	140507794	SSTVTHKSTRLFFP-MOJAZDJTSA-N	195.171	-3.481	30	10	AAEE	
CN/C(=N\N)NCCc1cc(=O)[nH][nH]1	307049030	PUVZDHYYDGWTIT-UHFFFAOYSA-N	198.230	-1.716	30	10	AAEE	
C#CCCN[C@@H]1CNC[C@H]1O	307167038	QMUYZWFKTUITFA-HTQZYQBOSA-N	154.213	-1.068	30	10	AAEE	
CCN1C[C@H](N/C(=N/N)NC)CC1=O	307223441	KEVDGHQUZFKMIN-ZCFIWIBFSA-N	199.258	-1.354	30	10	AAEE	
CN1[C@H](C(=O)O)CNC[C@@H]1C#N	307539236	XYJIMFDYZJLJSO-WDSKDSINSA-N	169.184	-1.133	30	10	AAEE	
CO/N=C1/CO[C@H](CO)[C@H](O)[C@@H]1O	307571170	DVPNVMDRASFXGU-FSSLVEJGSA-N	191.183	-1.898	30	10	AAEE	
C[C@H]1CN(C)CC1=NNCC(N)=O	308320960	BBKROVZIHXIOCM-LURJTMIESA-N	184.243	-1.001	30	10	AAEE	
C#CC(=O)N[C@@H]1CCO[C@H]1C(=O)O	575587026	AFQXKNQIHYWJLK-IYSWYEEDSA-N	183.163	-1.022	30	10	AAEE	
C#CCNCC(=O)Nc1nc[nH]n1	701532023	DZSGRRRHZCBLKN-UHFFFAOYSA-N	179.183	-1.034	30	10	AAEE	
C#C[C@]1(O)CCN(Cc2nn[nH]n2)C1	708139837	JWTBTTCLOBFVNF-QMMMGPOBSA-N	193.210	-1.230	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H]1C[C@H]1CN	715157591	ZHBLLEFOSICFGT-FXQIFTODSA-N	182.223	-1.309	30	10	AAEE	
O[C-]1NC#CN/C1=N/Cc1c#c[nH]n1	885205848	ZRHBUXSQKCSGOH-UHFFFAOYSA-N	188.170	-1.118	30	10	AAEE	
CN1C#CN[C-]1[C@H]1C[C@@]1(CN)CO	885392452	RWSRJOIXSDNMRR-VXNVDRBHSA-N	180.231	-1.113	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H]1CCNC1=O	1329322619	WLMYRYBDJSEZJV-NKWVEPMBSA-N	196.206	-1.767	30	10	AAEE	
C[C@@H](C#N)C(=O)N1CC(O)(C(N)=O)C1	1454392053	UWXOSVBARVSTDM-YFKPBYRVSA-N	197.194	-1.795	30	10	AAEE	
O=C[C@H](O)C(=O)NC[C@@H]1CCCO1	1866087582	RDCFVPWKPWYZNQ-BQBZGAKWSA-N	187.195	-1.159	30	10	AAEE	
CCn1nnc([C@@H](O)C=O)n1	1880465324	TZTGNIINJZRJCK-BYPYZUCNSA-N	156.145	-1.075	30	10	AAEE	
C#CC1(OC[C@H](N)C(N)=O)CC1	1880640634	GUZMSNWEXBJHBA-LURJTMIESA-N	168.196	-1.019	30	10	AAEE	
NCC#CC(=O)N[C@@H]1[C@H]2CCO[C@H]21	1881720582	FFRGRBRBYPRNAX-FTLITQJKSA-N	180.207	-1.148	30	10	AAEE	
C[C@H]1C[C@]1(N)C(=O)NCC#CCO	1882128838	SKORJQPBUHKKNM-IONNQARKSA-N	182.223	-1.164	30	10	AAEE	
C#CCONC(=O)C1(CN)COC1	1882798452	XIDKTRGHSCJXFO-UHFFFAOYSA-N	184.195	-1.357	30	10	AAEE	
Cn1cnn(C[C@@H](O)CC#N)c1=O	1884121734	VLTCOHJAHPAIOV-LURJTMIESA-N	182.183	-1.144	30	10	AAEE	
C#CCOCC(=O)N(OC)C1CNC1	1887043545	OVXLXQKXCQYQAV-UHFFFAOYSA-N	198.222	-1.002	30	10	AAEE	
C[C@@H]1NC[C@@]1(NOCC#N)C(=O)O	1893179480	ZZVBMENKQWKUEP-FSPLSTOPSA-N	185.183	-1.154	30	10	AAEE	
C=C[C@H](O)C(=O)N(CCO)OC	1923917262	DZMBBNYHDFESIE-LURJTMIESA-N	175.184	-1.084	30	10	AAEE	
Cn1nncc1C(=O)[C@H](O)C=O	1929144234	CVQPEAOWCFKXGF-RXMQYKEDSA-N	169.140	-1.442	30	10	AAEE	
C#C[C@@H](NCC)[C@@H](O)c1nnn(C)n1	1929303222	SNEZZGJJBOPEBR-RNFRBKRXSA-N	195.226	-1.145	30	10	AAEE	
CO[C@@H]1CNC[C@H]1C(=O)NOCC#N	1930363046	DIBJGWWUULEKFL-RNFRBKRXSA-N	199.210	-1.208	30	10	AAEE	
C=CCONC(=O)CNCCO	1953406769	QKRQOVFNWJDGEO-UHFFFAOYSA-N	174.200	-1.198	30	10	AAEE	
C=C(CO)CN1C[C@H](N)C[C@@H](O)C1	1953905569	DIYJJRIEMARRFQ-RKDXNWHRSA-N	186.255	-1.071	30	10	AAEE	
CN=C1NC(=O)[C@@]2(CN3CC[C@H]2C3)N1	1955283448	YWTHNQMSWROLNC-RCOVLWMOSA-N	194.238	-1.234	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@]12C[C@H](N)[C@H]1C2	1955577169	UVKASVCPUSTPDG-BDNRQGISSA-N	194.234	-1.166	30	10	AAEE	
N#CCN1C(=O)[C@H]2CNCCN2C1=O	1956855021	JUOMAYDFWPOAGS-ZCFIWIBFSA-N	194.194	-1.254	30	10	AAEE	
C#C[C@@H]1COCCN1S(N)(=O)=O	2209080340	OVYGZOFRFSYIQD-ZCFIWIBFSA-N	190.224	-1.476	30	10	AAEE	
CN1CCN(C[C@H](N)CO)C[C@H]1C#N	2241795028	CYKPDZIACQFHPD-DTWKUNHWSA-N	198.270	-1.554	30	10	AAEE	
C=C[C@H](O)CN1CC[C@@H]1[C@H](O)CO	2241812049	WWSMHDPTOXVPMJ-DJLDLDEBSA-N	187.239	-1.039	30	10	AAEE	
N#CC1CN(S(=O)(=O)NO)C1	2242411196	PEXXMZKPSQGGSK-UHFFFAOYSA-N	177.185	-1.335	30	10	AAEE	
C#CC[C@H](O)CN=c1[nH]nc(CO)o1	2242446667	IYVPDPLFMPPPHD-LURJTMIESA-N	197.194	-1.220	30	10	AAEE	
O[C@@H]1[C@@H](CS)O[C@@H](O)[C@@H]1O	13544527	OYUGXNANEJEDEU-TXICZTDVSA-N	166.198	-1.645	30	10	AAEE	
N[C@@H](CC(=O)NO)P(=O)(O)O	28820463	OEJXQNNCFNLFQK-UWTATZPHSA-N	184.088	-1.656	30	10	AAEE	
O=C(O)C1=C(F)C(=O)[C@@H](O)[C@H](O)C1	39168806	FJMFELGNOOKYMJ-WUJLRWPWSA-N	190.126	-1.011	30	10	AAEE	
C=CCNC(=O)C[C@@H]1NC(=O)NC1=O	74728608	OKCWOTHDRUGBLQ-YFKPBYRVSA-N	197.194	-1.113	30	10	AAEE	
C[C@H](S/C(N)=N/N)C(N)=O	83589873	KWCQCCDBMCFEKQ-REOHCLBHSA-N	162.218	-1.218	30	10	AAEE	
C#CC(=O)N1CCNC[C@H]1C(=O)O	84022916	YABUWOZNQLXGAG-LURJTMIESA-N	182.179	-1.495	30	10	AAEE	
C[C@@H](C#N)CN1CCNC[C@@H]1C(N)=O	84024603	HNOUPUARAJBVIJ-JGVFFNPUSA-N	196.254	-1.095	30	10	AAEE	
O=C[C@@H](O)[C@H](O)[C@H](O)C(=O)O	138064573	VQUZNVATTCZTQO-UZBSEBFBSA-N	164.113	-2.647	30	10	AAEE	
Cc1nnn(CC(=N/O)/C(N)=N/O)n1	238524304	LDVHAKHSDFBXMA-WTKPLQERSA-N	199.174	-1.442	30	10	AAEE	
N#C[C@H]1NCCO[C@@H]1C(=O)O	260292434	CISOGTGEPKBBFP-UHNVWZDZSA-N	156.141	-1.048	30	10	AAEE	
N#C[C@H](N)CC(=O)N1C(=O)CNC1=O	261123991	KDJFNGULZRGHMO-SCSAIBSYSA-N	196.166	-1.694	30	10	AAEE	
O[C@@H]1[C@@H](S)O[C@@H](O)[C@H](O)[C@H]1O	307652722	SZMPJHNQVGBYBM-QFYCRYKCSA-N	182.197	-2.326	30	10	AAEE	
CCOC[C@H](O)[C@@H](O)[C@@H](O)C=O	307965647	QVIVWBLZWKDMJS-ACZMJKKPSA-N	178.184	-1.696	30	10	AAEE	
Cn1nncc1C=NNC(N)=S	394851603	COUKEPNQQLBLOD-UHFFFAOYSA-N	184.228	-1.018	30	10	AAEE	
C#CCC(=O)N[C@H]1CNC[C@H]1O	575536341	BATXXTPDRCXQCN-NKWVEPMBSA-N	168.196	-1.541	30	10	AAEE	
C=C[C@H](O)C(=O)N[C@H]1CCCNC1=O	615693594	UQDWMTXHBDLSKS-BQBZGAKWSA-N	198.222	-1.072	30	10	AAEE	
Nc1c[nH]n[n+]1C[C@@H]1C=N[S+]=N1	725603312	SZNTUVXDOOBNJU-BYPYZUCNSA-O	184.228	-1.086	30	10	AAEE	
N#CCC(=O)N1CC[C@@H]1C(N)=O	757139228	AIOQXYLUKLDLJC-RXMQYKEDSA-N	167.168	-1.014	30	10	AAEE	
C#CCN(CC#C)C(=O)[C@@H]1CC(=O)N1	829377280	TVJRFHUBDMUWIH-QMMMGPOBSA-N	190.202	-1.030	30	10	AAEE	
NCC1=N[C-](CC(N)=O)NC#C1	885280391	HHUNXMDTXIZBOA-UHFFFAOYSA-N	165.176	-1.685	30	10	AAEE	
NCCN[C@@H]1CCN2C#CN[C-]12	885282716	WZNOJMXSNNHEOR-SSDOTTSWSA-N	165.220	-1.380	30	10	AAEE	
C[C@@H](O)C1=NO/C(=C2\C#CN(C)N2)N1	885669021	YDSCTTSDYATPRA-KITRQZPWSA-N	194.194	-1.120	30	10	AAEE	
N#CCNC/C=C\CNC(=O)C(N)=O	1497670636	WMXSZFBFUMFIJO-UPHRSURJSA-N	196.210	-1.743	30	10	AAEE	
O=C1NC(=N[C@@H]2C[C@H]2F)NC1=O	1881102934	FABYMOHJHHQQFS-PWNYCUMCSA-N	171.131	-1.301	30	10	AAEE	
C#CCN[C@@]1(C(=O)O)CC(=O)N(C)C1	1887643114	YBVKFZOFFISFCC-VIFPVBQESA-N	196.206	-1.105	30	10	AAEE	
C[C@H](CN)N(C)C(=O)C(=O)NCC#N	1888749628	ZPZQIXSMEVITLK-ZCFIWIBFSA-N	198.226	-1.568	30	10	AAEE	
C[C@@H](N)C#CC(=O)N[C@@H]1CNC(=O)C1	1889816426	JVMBNPHBQUUVTP-RQJHMYQMSA-N	195.222	-1.658	30	10	AAEE	
CC(=O)NCCNC(=O)C#C[C@@H](C)N	1889816575	LKRGLGIFBATXFP-SSDOTTSWSA-N	197.238	-1.411	30	10	AAEE	
C#CC1(Oc2nc(=N)[nH]n2C)CNC1	1896335388	UFJOTGMZAYOMDN-UHFFFAOYSA-N	193.210	-1.418	30	10	AAEE	
COC[C@@H]1CNC(=NCCO)N1	1923835464	VPUXNNVDIVDNQL-LURJTMIESA-N	173.216	-1.458	30	10	AAEE	
CN(CC=NO)C(=O)Cn1cnnn1	1928685886	WTESUBFOBLHVLO-UHFFFAOYSA-N	198.186	-1.409	30	10	AAEE	
C#C[C@]1(O)CCN(C[C@H](O)CCN)C1	1928984801	SSLZCIHHPLLOEO-ZJUUUORDSA-N	198.266	-1.234	30	10	AAEE	
NC12CC(C(=O)NCC#CCO)(C1)C2	1929657194	IINGIJYFGHWBPX-UHFFFAOYSA-N	194.234	-1.020	30	10	AAEE	
C=C1CON(C(=O)[C@@H](N)CO)C1	1931765666	BBUURQLEQGVUMK-LURJTMIESA-N	172.184	-1.364	30	10	AAEE	
C#CC[C@@H](O)CN[C@@H]1CNCCOC1	1931928394	ZDOKYRMWMOAAJI-NXEZZACHSA-N	198.266	-1.051	30	10	AAEE	
NCC#CC(=O)NC1[C@H]2COC[C@H]12	1954222400	UZBYPQSMALZBOW-BQBZGAKWSA-N	180.207	-1.291	30	10	AAEE	
O=C1NC(=N[C@@H]2C[C@@H]2CO)NC1=O	1954295958	MYSTYMRKOHGLFN-QWWZWVQMSA-N	183.167	-2.031	30	10	AAEE	
CN=C(NC)N1CC(NC(N)=O)C1	1954684986	ZMBSTYOBZUXWPE-UHFFFAOYSA-N	185.231	-1.456	30	10	AAEE	
C#CC1(O)CN([C@@H]2C[C@H](N)C[C@H]2O)C1	1956361902	OMLOOMJADFQNTQ-DJLDLDEBSA-N	196.250	-1.483	30	10	AAEE	
C#CC#CCNC(=O)C1(OC)CNC1	1957136682	NHXFNLBCBZFEDH-UHFFFAOYSA-N	192.218	-1.272	30	10	AAEE	
CN[C@H](C#CCOC)C1(O)COC1	2209261200	OCLOWFBLMANVGS-MRVPVSSYSA-N	185.223	-1.015	30	10	AAEE	
COCC#C[C@H](O)C1(CN)COC1	2209265224	LLELJFCEBCSCMG-QMMMGPOBSA-N	185.223	-1.028	30	10	AAEE	
C#CC(CO)(CO)NC[C@@H]1CCNC1	2242289263	OZSIIIPDWNIHLJ-SECBINFHSA-N	198.266	-1.458	30	10	AAEE	
O=C1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O	18141450	WQMTVIWUDHFWNR-VQVTYTSYSA-N	174.152	-2.430	30	10	AAEE	in-vitro
O=C(NO)[C@H]1C[C@H](O)CN1	39064588	ARXPLULGQWLYPC-IUYQGCFVSA-N	146.146	-1.785	30	10	AAEE	
N/N=C(/N)N1CCn2cnnc2C1	82956043	OFYMHEYXELGGGA-UHFFFAOYSA-N	181.203	-1.718	30	10	AAEE	
C=CCNCC(=O)NCc1nnn[nH]1	86139524	PWIJJAVPPZFDAK-UHFFFAOYSA-N	196.214	-1.409	30	10	AAEE	
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O	100634548	VYPPEYAOCURAAE-JGWLITMVSA-N	178.140	-3.172	30	10	AAEE	
CCN/C(=N\N)N[C@@H](C)C(N)=O	165052629	WTTZNKUEOCRGPU-BYPYZUCNSA-N	173.220	-1.711	30	10	AAEE	
COC(=O)[C@H](N)CCN=C(N)N	196046998	HDBKHIUKXPOIJT-SCSAIBSYSA-N	174.204	-1.850	30	10	AAEE	
N=C(N=C(N)N)N1CCC(CO)CC1	216045825	ITFGXHLLYVEYGQ-UHFFFAOYSA-N	199.258	-1.101	30	10	AAEE	
N#CCn1c(=O)cn[nH]c1=O	231382406	GVYOEXKONQRHRE-UHFFFAOYSA-N	152.113	-1.545	30	10	AAEE	
N#C[C@H](N)CN1CCOC(=O)C1	260983369	RRTVGMQWHNRGTJ-LURJTMIESA-N	169.184	-1.304	30	10	AAEE	
C[C@@H]1C(=O)OCC(=O)N1C[C@H](N)C#N	261104842	ZUHHCMIGOIJZLU-PHDIDXHHSA-N	197.194	-1.389	30	10	AAEE	
C=C[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	307212436	VQQDOSMYQLVSLU-BDVNFPICSA-N	160.169	-1.346	30	10	AAEE	
CCN/C(=N\N)NCc1cnnn1C	307340399	ULRKDWXJRAXANH-UHFFFAOYSA-N	197.246	-1.256	30	10	AAEE	
CC(=O)N[C@H]([C@H](C)O)[C@H](O)C=O	307915366	YKZJWXNJUUALKX-UBKIQSJTSA-N	175.184	-1.568	30	10	AAEE	
CCO[C@@](N)(O)C(C#N)=NO	382591954	YMOKWDKNTAJCCB-YFKPBYRVSA-N	159.145	-1.019	30	10	AAEE	
C#CC[C@H](O)CNC(=O)c1nn[nH]n1	717940865	ALTQZEQTHBCAIL-YFKPBYRVSA-N	195.182	-1.686	30	10	AAEE	
C=CCC1(c2nnc(N)n2N)CNC1	722931411	AZVJZCQXYXOJNZ-UHFFFAOYSA-N	194.242	-1.009	30	10	AAEE	
C=C(C)[C@H](NN)C1=C=[N+](C)NN1	885293545	VVOSNQAEJVUFIA-ZETCQYMHSA-N	168.224	-1.387	30	10	AAEE	
C#CC(=O)NCCC1(O)CNC1	885297026	NZANYZIQEASBTQ-UHFFFAOYSA-N	168.196	-1.540	30	10	AAEE	
CN(CCO)C(=O)[C-]1C#CON1	885317645	MJNOKHNLVGOGJQ-UHFFFAOYSA-N	169.160	-1.535	30	10	AAEE	
CNC(=O)CN1NC#C[C-]1C(C)=O	885390131	OELCKXPQSXOJMN-UHFFFAOYSA-N	180.187	-1.366	30	10	AAEE	
C[C@@H](C(N)=O)N(C)[C-]1C#CN(C)N1	885411517	FCXMETNDCHHPER-LURJTMIESA-N	181.219	-1.308	30	10	AAEE	
O=C1C=CC(=O)N1CCN1C#CNN1	885589751	ZZOAGPVKJVTCTR-UHFFFAOYSA-N	192.178	-1.845	30	10	AAEE	
C1#CN2CCN(C[C@@H]3CCN3)C[C-]2N1	885608049	NMYPXWHIEFDHCZ-VIFPVBQESA-N	191.258	-1.023	30	10	AAEE	
C#CC(=O)NCCN(C)CC(=O)OC	1335000413	GCDNVITYMSZBJN-UHFFFAOYSA-N	198.222	-1.159	30	10	AAEE	
C=CCN(C)CCNC(=O)C(N)=O	1663267240	VPDORIYZLZJGPM-UHFFFAOYSA-N	185.227	-1.294	30	10	AAEE	
C#CCOCC(=O)NOCCN	1881027522	BPLBRXMXWLGRPD-UHFFFAOYSA-N	172.184	-1.357	30	10	AAEE	
C=C[C@@H](N)C(=O)NC1(C(N)=O)CC1	1882532306	LZMRCZWJXWTDML-RXMQYKEDSA-N	183.211	-1.366	30	10	AAEE	
N#CC[C@@H](O)CN1CC(O)(CO)C1	1884121661	SQFOSJOFMCAKDT-SSDOTTSWSA-N	186.211	-1.700	30	10	AAEE	
C#CC1(OCC(C)(CO)CO)CNC1	1884832799	KLEJBWVKQLHSRD-UHFFFAOYSA-N	199.250	-1.031	30	10	AAEE	
C=C[C@H](N)C(=O)NCCn1ncnn1	1886055999	YFKNBMPKMIOJBA-LURJTMIESA-N	196.214	-1.697	30	10	AAEE	
N=c1[nH]cc(C(=O)NO)[nH]1	1923206526	KJTPAVRNRQNPML-UHFFFAOYSA-N	142.118	-1.059	30	10	AAEE	
C#CC[C@@H](N)C(=O)N1C[C@@](C)(O)CO1	1930276981	KCBYAGFQZXYCFR-VXNVDRBHSA-N	198.222	-1.138	30	10	AAEE	
C[C@H](CC(N)=O)N(C)C(=O)C#CCN	1931392762	NBJXYENJUZUVSR-SSDOTTSWSA-N	197.238	-1.329	30	10	AAEE	
N#CC[C@H](N)Cc1nn[nH]n1	1951852227	ABUNHEQENHQYTC-BYPYZUCNSA-N	152.161	-1.017	30	10	AAEE	
C#CC[C@H](N)C(=O)N[C@@H]1C[C@H]1C(=O)O	1955071857	ZZIUXOIXUJRYSQ-DSYKOEDSSA-N	196.206	-1.074	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H]1C[C@@H](O)CN1	1956431165	IZIVOIVOXDVFPG-RNJXMRFFSA-N	198.222	-2.181	30	10	AAEE	
N#CCC(=O)NCC1(C(N)=O)CNC1	1957285520	LYDROGKEBXXMLI-UHFFFAOYSA-N	196.210	-1.909	30	10	AAEE	
N#CC1(C(=O)NCC2(O)CNC2)CC1	1957289297	HNITXPYFZVQGAK-UHFFFAOYSA-N	195.222	-1.259	30	10	AAEE	
C#CCN(CC#C)C(=O)[C@@H](N)[C@@H](C)O	1957355965	FDJBWJNQJRFHKI-BDAKNGLRSA-N	194.234	-1.211	30	10	AAEE	
NN=C(N)c1cc(=O)cc[nH]1	2241651727	INGDWIPRBRTLDF-UHFFFAOYSA-N	152.157	-1.046	30	10	AAEE	
C#CC1(NC(=O)[C@@H](O)[C@H](C)N)CC1	2241867154	FYYIUOJPFVFWSH-BQBZGAKWSA-N	182.223	-1.024	30	10	AAEE	
C#CC1(OCCN)CS(=O)(=O)C1	2242352115	ZSFGYKKXIJFLIR-UHFFFAOYSA-N	189.236	-1.238	30	10	AAEE	
C[C@@H](C#N)N(CC(N)=O)CC(N)=O	61806811	GDQVTKYWGFVSBQ-YFKPBYRVSA-N	184.199	-1.829	30	10	AAEE	
N/N=C(/N)N[C@@H]1CCS(=O)(=O)C1	82955439	RHEQNCDFXRYETM-SCSAIBSYSA-N	192.244	-2.049	30	10	AAEE	
NCc1nnc(C#CC(=O)O)o1	83339836	ZCJHXXXCKDWVTN-UHFFFAOYSA-N	167.124	-1.036	30	10	AAEE	
C#CC(=O)N1CCNC[C@@H]1C(=O)O	84022914	YABUWOZNQLXGAG-ZCFIWIBFSA-N	182.179	-1.495	30	10	AAEE	
N#CCNC(=O)C(=O)N[C@H]1CCOC1	87786166	GNYJPPDRICRDLC-LURJTMIESA-N	197.194	-1.469	30	10	AAEE	
CO[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	102236866	QRAXLHLYZJCAKB-DBRKOABJSA-N	194.183	-2.725	30	10	AAEE	
CC(=O)[C@H](O)[C@@H](O)[C@H](O)C=O	166129724	MKKWPESNDMZCAX-SRQIZXRXSA-N	162.141	-2.143	30	10	AAEE	
N#CCN(CC#N)C[C@H](O)CO	167704690	WLONYSJPNSIJOX-ZETCQYMHSA-N	169.184	-1.311	30	10	AAEE	
CC#C[C@@H](O)[C@@H](N)CO	211871107	JQIZEDJANLEVDD-NTSWFWBYSA-N	129.159	-1.310	30	10	AAEE	
CNC(=O)C#CCN1CCNCC1	218981435	VRQFMUAVUGMGKI-UHFFFAOYSA-N	181.239	-1.359	30	10	AAEE	
CC[C@@H](O)CN/C(N)=N\N	229993574	INESYDSOZBXLMX-SCSAIBSYSA-N	146.194	-1.465	30	10	AAEE	
C#CC(=O)N[C@@]1(CO)CCOC1	306975294	ZEQHGBGQUJNDKF-MRVPVSSYSA-N	169.180	-1.113	30	10	AAEE	
Cn1ncc(C(=O)NC/C(N)=N/O)n1	307285600	ORFZFZRNWVPOSS-UHFFFAOYSA-N	198.186	-1.709	30	10	AAEE	
NC1=N[C@H](N)C(=NO)C(O)=N1	307803033	RKGKSVSYDPYNJN-REOHCLBHSA-N	157.133	-1.614	30	10	AAEE	
C/N=C(/NN)c1cn2cnnc2cn1	606263260	LHQYWOOZVNGLNZ-UHFFFAOYSA-N	191.198	-1.036	30	10	AAEE	
CC(C)(C#N)CNC(C(N)=O)C(N)=O	695316241	ISDWFHYPUOIEOB-UHFFFAOYSA-N	198.226	-1.535	30	10	AAEE	
O=C1C#C/C(=C2/N[C](CO)NO2)N=N1	885208964	CDTOQVCVLBKSLP-QPJJXVBHSA-N	193.142	-1.243	30	10	AAEE	
C#C[C@H](CN1C#CN[C-]1C)NN	885274105	AXDQAEQUHDBZPA-MRVPVSSYSA-N	163.204	-1.216	30	10	AAEE	
CN1NNN=C1n1c#[n+]c(C#N)n1	885351976	GDIMBAPZRVCKDT-UHFFFAOYSA-N	177.151	-2.771	30	10	AAEE	
O=C1NCC[C@@H]1/N=C1/NC#CN[C-]1F	885799570	NMWKUGHYJGLYJW-YFKPBYRVSA-N	195.177	-1.156	30	10	AAEE	
C[C@H](NC(=O)[C-]1C#CN(C)N1)[C@@H](C)O	885852423	OZKZKFCXVAEHOO-NKWVEPMBSA-N	196.230	-1.185	30	10	AAEE	
CN(CC#N)C(=O)Cn1nnc(N)n1	1142761836	KRAHIVPTXHRKPJ-UHFFFAOYSA-N	195.186	-1.763	30	10	AAEE	
CN(CC(=O)O)C(=O)[C@H](O)C=O	1866358254	ASDWATOHKNGZRA-SCSAIBSYSA-N	175.140	-1.911	30	10	AAEE	
O=C(NO)[C@@H]1C[C@@H](O)CCN1	1880193899	YCFXCJLNUNOWCS-WHFBIAKZSA-N	160.173	-1.395	30	10	AAEE	
N#CC[C@H](O)CN1C[C@@H](O)CO1	1881575093	HOVYCHZDVQUQSG-NKWVEPMBSA-N	172.184	-1.131	30	10	AAEE	
C#C[C@H]1CCN(C(=O)[C@H](O)CN)C1	1881768948	QDMUJFVARRSXHT-JGVFFNPUSA-N	182.223	-1.212	30	10	AAEE	
CN1CCNC1=NCC[C@H](O)CO	1882384908	QWIPVTATZXQONK-ZETCQYMHSA-N	187.243	-1.379	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@@H]1CCNC1=O	1882537622	ZTSQJGPJKMNWSW-PHDIDXHHSA-N	183.211	-1.496	30	10	AAEE	
C#CCC(=O)NC[C@H](CO)C(=O)O	1882801143	HWKRXZHCDKKAIZ-ZCFIWIBFSA-N	185.179	-1.181	30	10	AAEE	
C=C[C@@H](N)C(=O)NCCn1cnnn1	1886069419	FAUMZYUGNFFOJN-ZCFIWIBFSA-N	196.214	-1.697	30	10	AAEE	
CN(C)CC1(O)CN(C[C@H]2CO2)C1	1892497083	KOCCCVXDTMRRHG-QMMMGPOBSA-N	186.255	-1.007	30	10	AAEE	
C#CC[C@H](N)COc1nc(=N)[nH]n1C	1896284486	HVBITDBJXDIKHX-LURJTMIESA-N	195.226	-1.043	30	10	AAEE	
C#CC(C)(C)N1C[C@H](O)[C@@H](O)[C@@H]1CO	1899710482	IENJXBTURCRIRA-CIUDSAMLSA-N	199.250	-1.204	30	10	AAEE	
CC[C@@H](O)C(=O)N[C@@H](C#N)CO	1923529578	LEQHGOQXTAESKS-NTSWFWBYSA-N	172.184	-1.242	30	10	AAEE	
N#CCONC(=O)[C@@H](N)CC(N)=O	1930369400	HGSBMLFPYMJLJP-BYPYZUCNSA-N	186.171	-2.240	30	10	AAEE	
N#CCC(=O)NC[C@@H]1CNC[C@@H]1O	1954223606	QUYXAPWCPYFLSZ-BQBZGAKWSA-N	183.211	-1.403	30	10	AAEE	
C#CC1(O)CN(CC[C@@H](N)CO)C1	1954418027	LLTFPCFDAAJMMR-MRVPVSSYSA-N	184.239	-1.624	30	10	AAEE	
C#CCOCCOc1nnc(=N)[nH]n1	2209555879	LOSAYLQNHCAPMV-UHFFFAOYSA-N	195.182	-1.292	30	10	AAEE	
C#CC(CO)(CO)N[S@](C)=O	2242288165	FOEDABABBIMGRS-NSHDSACASA-N	177.225	-1.774	30	10	AAEE	
C#CC(CO)(CO)OCCN	2242355689	OGESBUBGAFMHRF-UHFFFAOYSA-N	159.185	-1.682	30	10	AAEE	
N[C@H]1CC(C(=O)O)=CC(=O)[C@@H]1O	1532463	NTKDYXWKDJOXSZ-UJURSFKZSA-N	171.152	-1.342	30	10	AAEE	
CC(=O)NCC(=O)NO	5226324	GJKZDIUHYRIXSK-UHFFFAOYSA-N	132.119	-1.372	30	10	AAEE	
N[C@H](CC=O)[C@H](O)[C@H](O)CO	59822115	OOPGJQLONRQSOE-PBXRRBTRSA-N	163.173	-2.383	30	10	AAEE	
C#CCNC[C@H](N)C(=O)O	81122768	NYYIWYJZKUMEOY-YFKPBYRVSA-N	142.158	-1.379	30	10	AAEE	
C=C[C@](N)(CCC(N)=O)C(N)=O	221810227	ZPKXZMCKNPXFGB-ZETCQYMHSA-N	171.200	-1.379	30	10	AAEE	
CC#CC(=O)NC[C@H](N)[C@H](C)O	232619262	SXFYTIJANNCQQN-BQBZGAKWSA-N	170.212	-1.166	30	10	AAEE	
O=CNCC#CC#CC(=O)O	238661768	NSRVIMXNSJAOSP-UHFFFAOYSA-N	151.121	-1.176	30	10	AAEE	
OCC/N=C/NCCO	238695087	DIHSXCDHMIQULE-UHFFFAOYSA-N	132.163	-1.411	30	10	AAEE	
N#CC(C[n+]1cn(N)cn1)=NO	254294104	RIPVBPGFTDCHDV-UHFFFAOYSA-O	167.152	-1.762	30	10	AAEE	
N/N=C(\N)NCCc1nnn[nH]1	306167996	QUFVEUZZMGTGLQ-UHFFFAOYSA-N	170.180	-2.480	30	10	AAEE	
C#C[C@@H]1O[C@H](OC)[C@@H](O)[C@H]1O	306361190	ONNJOAMHMLOAQJ-AXMZGBSTSA-N	158.153	-1.287	30	10	AAEE	
CO[C@H](C=O)[C@@H]1OC[C@H](O)[C@@H]1O	306392045	FBPJLXHKDJMMOY-VZFHVOOUSA-N	176.168	-1.679	30	10	AAEE	
CN/C(=N\N)NCCn1ncnn1	306665543	UBUQPWDOEARWSU-UHFFFAOYSA-N	184.207	-2.288	30	10	AAEE	
C[N+]1=C=C(C[C@H](C#N)CO)NN1	642830970	OMGWRGBEPTXQOH-ZCFIWIBFSA-N	167.192	-1.273	30	10	AAEE	
NC1=C=N[C-](F)N=C1N1NC#CN1	642874007	ZUZNXBCGBVWSIE-UHFFFAOYSA-N	179.138	-1.430	30	10	AAEE	
O=[N+]([O-])OC[C@@H]1O[C@@H]1CO	687762914	OQXQIPGYZONCGP-DMTCNVIQSA-N	149.102	-1.046	30	10	AAEE	
NCC#Cc1nc(CCO)no1	717457669	YAZSNIWNCMEGDV-UHFFFAOYSA-N	167.168	-1.085	30	10	AAEE	
N[C@H]1CCN(CC#CCO)C1=O	717475118	HRNLVUBGDPVRJA-ZETCQYMHSA-N	168.196	-1.458	30	10	AAEE	
OCC#CCNC[C@H](O)CF	717543982	PADKSHMAAFNMHU-SSDOTTSWSA-N	161.176	-1.098	30	10	AAEE	
C[C@@H](O)[C@H](O)CNC(=O)C#CCN	717555702	KIGCFRZSCHDVAO-RNFRBKRXSA-N	186.211	-2.194	30	10	AAEE	
CN(C)CC#CCN[C@H]1COC[C@H]1O	717761351	PINKIMCLFONOGI-VHSXEESVSA-N	198.266	-1.099	30	10	AAEE	
C#CC(=O)N(C)C[C]1C#CNN1	885194493	CRNQUEGYHWBTAO-UHFFFAOYSA-N	162.172	-1.321	30	10	AAEE	
C#C[C@@H](C[C-]1C#CN(C)N1)NN	885274317	SEBSAPAOKAPRMV-ZETCQYMHSA-N	163.204	-1.216	30	10	AAEE	
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F[C-]1NC#CN/C1=N/C[C-]1C#CON1	885664869	OYSCCUAXIWCAME-UHFFFAOYSA-N	192.153	-1.017	30	10	AAEE	
O=C(O)C1=C=[N+]([C@@H]2CCNC2=O)NN1	885799469	SCRHOXGWRWFUHN-RXMQYKEDSA-O	197.174	-2.452	30	10	AAEE	
CN1C#C[C-]([C@@H]2N[C@H](C(=O)O)CO2)N1	885841345	PBFKGNCLAJHGDH-NKWVEPMBSA-N	196.186	-1.672	30	10	AAEE	
C=C[C@](C)(O)C(=O)N1CCNNCC1	1122569943	HFOISUDNTAQXRB-VIFPVBQESA-N	199.254	-1.140	30	10	AAEE	
CC[C@H](CNC(=O)C(N)=O)NCC#N	1318570349	ZPQHDBCYCAHJBU-ZCFIWIBFSA-N	198.226	-1.520	30	10	AAEE	
C#C[C@@H](CC)NC(=O)[C@@H](O)CN	1880590164	GFZGHMLGPYYRFQ-BQBZGAKWSA-N	170.212	-1.166	30	10	AAEE	
C#C[C@@H]1CCN1C(=O)[C@H](O)CN	1880591449	UMKWSHZVVUFRQL-RNFRBKRXSA-N	168.196	-1.460	30	10	AAEE	
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N#CCNC(=O)CN(CC#N)CC#N	1892483633	JVUYVWMYJUGIDY-UHFFFAOYSA-N	191.194	-1.025	30	10	AAEE	
C#C[C@@H](CO)NC1(C(=O)O)CNC1	1892914920	PVCGTAMESLCAAQ-LURJTMIESA-N	184.195	-2.003	30	10	AAEE	
C[C@@H](O)C(=O)NOCC#N	1923408675	PYVXAFMRVWXOGD-SCSAIBSYSA-N	144.130	-1.061	30	10	AAEE	
C#CC1CN(C(=O)c2nnn(C)n2)C1	1930573162	KZGZTXAUPVHZLO-UHFFFAOYSA-N	191.194	-1.085	30	10	AAEE	
C[C@@H](N)CS(=O)(=O)NOCC#N	1932510374	VDKDVXYETCRDJA-RXMQYKEDSA-N	193.228	-1.292	30	10	AAEE	
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C=C[C@@H](CO)NC(=O)CNO	1953289795	CRKZSNYAHXJNNC-YFKPBYRVSA-N	160.173	-1.372	30	10	AAEE	
C#CC#CCNC(=O)C[C@@H](N)C(=O)O	1957137349	YBYOKNOQZGXKCJ-SSDOTTSWSA-N	194.190	-1.459	30	10	AAEE	
C#CCO[C@@H]1CNC[C@@H]1O	2241628546	RVPJPWLXQMVTLI-NKWVEPMBSA-N	141.170	-1.031	30	10	AAEE	
C#CCN(OC)C(=O)[C@@H](N)CN(C)C	2241780578	OXFLGXYNVPSTRB-QMMMGPOBSA-N	199.254	-1.102	30	10	AAEE	
NC(N)=NOCCC[C@H](N)C(=O)O	5829022	NMAYBGGNFRIJLV-BYPYZUCNSA-N	190.203	-1.617	30	10	AAEE	
CN(CCO)C(=O)C(=O)NCC#N	37899589	IKAPOTQLXPFOQV-UHFFFAOYSA-N	185.183	-1.923	30	10	AAEE	
C[C@@H](C/C(N)=N/O)N[C@H](C)C(N)=O	70605618	IZNLGNHJSAQQAN-CRCLSJGQSA-N	188.231	-1.025	30	10	AAEE	
C#CCCN1CC(=O)NCC1=O	83095136	PERDOFOAHGCGMX-UHFFFAOYSA-N	166.180	-1.032	30	10	AAEE	
C#CCNCC(=O)NC[C@@H](C)CO	86157511	HWXWYSYRMDWNFP-MRVPVSSYSA-N	184.239	-1.046	30	10	AAEE	
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C#CC(=O)N(CC(N)=O)CC(=O)O	230850496	BSSGWOMVOVDQLV-UHFFFAOYSA-N	184.151	-1.982	30	10	AAEE	
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CN(Cc1nncn1C)/C(N)=N/N	306333712	DUASXYCEXNGYPB-UHFFFAOYSA-N	183.219	-1.565	30	10	AAEE	
C[C@@H]1[C@@H](C#N)C(=O)NC(=O)[C@H]1C(N)=O	307263705	ZAQOCHNAMRXXIE-UOWFLXDJSA-N	195.178	-1.480	30	10	AAEE	
CC#CC(=O)NC(CN)CN	307649429	IIBCYGFIFSXOES-UHFFFAOYSA-N	155.201	-1.588	30	10	AAEE	
C/N=C(/NN)N1C[C@H]2C(N(C)C)[C@H]2C1	334138786	NEHIRMPXJSSBIE-DHBOJHSNSA-N	197.286	-1.073	30	10	AAEE	
CC/N=C(/NCC)NC[C@@H](O)CO	395693762	YGUAGBRURWHQTL-SSDOTTSWSA-N	189.259	-1.085	30	10	AAEE	
CN1C[C@@H](C(=O)N(C)CC#N)NC1=O	597012352	RDZPLYWLLOEHME-LURJTMIESA-N	196.210	-1.008	30	10	AAEE	
CC[C@@H](N)CNC(=O)[C]1C#CNN1	642813014	BFAOPRYKZIDSKT-ZCFIWIBFSA-N	181.219	-1.559	30	10	AAEE	
C#C[C@@H](O)[C@H](N)CCS(C)(=O)=O	702305320	WPMPGCFMYNACAY-RNFRBKRXSA-N	191.252	-1.258	30	10	AAEE	
C=CCCC(=O)NC(C(N)=O)C(N)=O	704264910	FOERCDYMILLGCA-UHFFFAOYSA-N	199.210	-1.592	30	10	AAEE	
CNC(=O)C#CCN	717428531	RCABTCHMTFFLJM-UHFFFAOYSA-N	112.132	-1.306	30	10	AAEE	
O=C(NCC#CCO)C1[C@H]2COC[C@H]12	717477441	CVNRAQOOORJDDK-YUMQZZPRSA-N	195.218	-1.009	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H]1COC(=O)N1	854775787	SNMKVDMNVBWTTF-PHDIDXHHSA-N	198.178	-1.795	30	10	AAEE	
O=C(C[C]1C#CNN1)N[C@@H]1CCNC1	885211151	UPTFRINZMLCOQO-MRVPVSSYSA-N	193.230	-1.545	30	10	AAEE	
CCC(=O)NC[C@@H](O)CNCC#N	1320188959	OJLBRBWTJSGEGB-ZETCQYMHSA-N	185.227	-1.013	30	10	AAEE	
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CC(=O)[N@+]1(CC(N)=O)CCOC1=O	1615166454	KOPFDJCJBCNWCO-SECBINFHSA-O	187.175	-1.015	30	10	AAEE	
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C[C@H]1NC[C@@]1(O)C=O	1879941935	HMWCOBGBOJSKQB-RFZPGFLSSA-N	115.132	-1.092	30	10	AAEE	
C=C[C@H](N)C(=O)NC(N)=O	1880050668	HLWADCCVLCUZLF-VKHMYHEASA-N	143.146	-1.305	30	10	AAEE	
C=C[C@H](N)C(=O)NC[C@H](O)CO	1880949991	UXIMYSOTVBPCAC-WDSKDSINSA-N	174.200	-2.031	30	10	AAEE	
C=C[C@H](O)CN(C)C[C@@H](O)CN	1881268790	INPMLMQPMRIFRG-YUMQZZPRSA-N	174.244	-1.215	30	10	AAEE	
C=C[C@H](CO)NC(=O)[C@H](N)CCO	1883266396	CUBBYUMYSKSQJA-RNFRBKRXSA-N	188.227	-1.641	30	10	AAEE	
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N#CCNS(=O)(=O)C1COC1	1923205024	SYZNQKCMBFYSQW-UHFFFAOYSA-N	176.197	-1.172	30	10	AAEE	
C#CC1(O)CN([C@H](F)CO)C1	1923805106	DCVICXCMFBTGLA-LURJTMIESA-N	159.160	-1.046	30	10	AAEE	
N[C@H]1COC[C@H]1NCC#CCO	1930134552	MNLYVQBNYSLOLV-JGVFFNPUSA-N	170.212	-1.702	30	10	AAEE	
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C#C[C@@H](O)[C@H]1COC[C@H]1N	1931086148	BCIYJPMXRJKLGS-RRKCRQDMSA-N	141.170	-1.046	30	10	AAEE	
C#C[C@H](CO)N=c1ncnc(NN)[nH]1	1931376099	SVMACWQQBQLEIZ-RXMQYKEDSA-N	194.198	-2.015	30	10	AAEE	
CN(O)C(=O)[C@]1(CO)CCCN1	1953418711	LLHQKYDCFFCBGZ-SSDOTTSWSA-N	174.200	-1.052	30	10	AAEE	
C#CC#CCNC(=O)CNOC	1953738066	VWTWYNAXHUPSFN-UHFFFAOYSA-N	166.180	-1.110	30	10	AAEE	
C#CC1(O)CN(C[C@](C)(O)CO)C1	1953901401	SSOSSRZJMKTURN-QMMMGPOBSA-N	185.223	-1.590	30	10	AAEE	
CN(C[C@H]1CO1)[C@@H]1CC(=O)NC1=O	1954037320	SXMNMGSCPZGRRP-NTSWFWBYSA-N	184.195	-1.268	30	10	AAEE	
N#CCCNC(=O)C(=O)NCC#N	1954210983	JADSOWMRBCFUIA-UHFFFAOYSA-N	180.167	-1.344	30	10	AAEE	
C#CC1CN(C(=O)[C@H](N)[C@H](C)O)C1	1954254606	KSQSWIBGMVJSSJ-POYBYMJQSA-N	182.223	-1.214	30	10	AAEE	
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C#C[C@@H](C)N=c1nnc(=N)[nH][nH]1	2209011243	KDOKBCYFEJNMRO-SCSAIBSYSA-N	164.172	-1.465	30	10	AAEE	
C=C(CO)CN1CC[C@@H]1[C@@H](O)CO	2241829619	DEICITNVSLPTBH-BDAKNGLRSA-N	187.239	-1.038	30	10	AAEE	
CN(O)C(=O)c1nnn(C)n1	2242406842	QVIUBJVUFVRDLR-UHFFFAOYSA-N	157.133	-1.329	30	10	AAEE	
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O	13548816	VYPPEYAOCURAAE-FBXFSONDSA-N	178.140	-3.172	30	10	AAEE	
C#CC(=O)N[C@H]1C[C@@H]1N	36234118	KVHCROPBACYVRS-WHFBIAKZSA-N	124.143	-1.165	30	10	AAEE	
CCN1CCO[C@@H](/C(N)=N/N)C1	86654314	NNZGXABEIDGOCT-ZCFIWIBFSA-N	172.232	-1.062	30	10	AAEE	
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C#C[C@H](C)NS(=O)(=O)CCO	166925316	PKXOXVDSBYQUBV-LURJTMIESA-N	177.225	-1.080	30	10	AAEE	
N/N=C(\N)N[C@@H]1CCC[C@H]1CO	231322112	VSCQMFXQXSIYDN-NTSWFWBYSA-N	172.232	-1.075	30	10	AAEE	
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COC(C=O)(CO)CO	238338888	FIZGTXYTAFUQKX-UHFFFAOYSA-N	134.131	-1.445	30	10	AAEE	
C[C@@H](NC(N)=O)C(=O)NCC#N	306383038	BUDCDKBJQFBHIF-SCSAIBSYSA-N	170.172	-1.317	30	10	AAEE	
C#C[C@]1(O)CCN(CC(=O)NC)C1	307156018	FLPRPAAHMICMFX-VIFPVBQESA-N	182.223	-1.198	30	10	AAEE	
C[C@@](O)(CO)CNC(=O)CCC=O	308333724	MKQSWYRTYYOFGG-QMMMGPOBSA-N	189.211	-1.175	30	10	AAEE	
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NCC#CC(=O)N1CC[C@@H](C(N)=O)C1	717498149	NUSVJGNVSPBZSZ-SSDOTTSWSA-N	195.222	-1.718	30	10	AAEE	
C#CCONC(=O)C1=NCC(N)=C1	725544197	KHWSMIIBUCTJAW-UHFFFAOYSA-N	179.179	-1.035	30	10	AAEE	
C[N+]1=C=C(C(=O)OCC#N)NN1	885278388	DFKZHROWEIVDQV-UHFFFAOYSA-N	167.148	-1.728	30	10	AAEE	
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CN1CCN(NC[C-]2C#CON2)CC1	885816679	PKEDCBJTRZZVTC-UHFFFAOYSA-N	195.246	-1.234	30	10	AAEE	
C=C[C@@H](O)C(=O)NC[C@@H]1CNC(=O)C1	1629960295	IJCWZUGQPYUWFA-NKWVEPMBSA-N	198.222	-1.214	30	10	AAEE	
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C#CCCC(=O)N[C@H](CN)CO	1880911430	KVDWMTQHUKWDSH-SSDOTTSWSA-N	170.212	-1.164	30	10	AAEE	
C#CC1(OC[C@@H]2CC(=O)N2)CNC1	1881943760	YPYJSUPXOQSPAE-ZETCQYMHSA-N	180.207	-1.133	30	10	AAEE	
C=C[C@@H](N)C(=O)N1CCC[C@H]1C(N)=O	1886068015	FBJBDURESVGGDT-RQJHMYQMSA-N	197.238	-1.024	30	10	AAEE	
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C=C[C@@H](O)CN1CCN(C)C(=O)C1=O	1891294349	ZPTJWJLRZYALFL-SSDOTTSWSA-N	198.222	-1.166	30	10	AAEE	
C=C(F)CNC(=O)C(N)(CO)CO	1892587671	QSPJSSKXVAWXOS-UHFFFAOYSA-N	192.190	-1.732	30	10	AAEE	
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NS(=O)(=O)CCCC(=O)NO	1923831000	JNKCGPGQJJOODF-UHFFFAOYSA-N	182.201	-1.440	30	10	AAEE	
N#CCONC(=O)CNC(=O)CN	1930370610	XHFHCNUWGFVXQG-UHFFFAOYSA-N	186.171	-2.367	30	10	AAEE	
C#C[C@H](CO)NC(=O)CCON	1935247408	SEEGDJCMQWGKBY-ZCFIWIBFSA-N	172.184	-1.623	30	10	AAEE	
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NC[C@H](CF)NCC#CCO	2241310640	XVOPHIDMSFGJAR-ZETCQYMHSA-N	160.192	-1.132	30	10	AAEE	
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O=C(NO)[C@@H]1COCCN1	83873811	PKHKUKYQJNLTQD-BYPYZUCNSA-N	146.146	-1.520	30	10	AAEE	
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C=C[C@H](O)[C@H](O)[C@@H](O)CN	142760158	PEKDXFIRUCNGGW-ZLUOBGJFSA-N	147.174	-1.786	30	10	AAEE	
CNS(=O)(=O)N(C)CC#N	160529258	KSHBFKVNPUBAJN-UHFFFAOYSA-N	163.202	-1.094	30	10	AAEE	
N#C[C@@H]1CNCC(=O)N1	214947980	JEKDYYMZKNRDDI-SCSAIBSYSA-N	125.131	-1.402	30	10	AAEE	
N/C(CCN1C[C@H](O)[C@@H](O)C1)=N\O	236175197	QFCCANVELKBZDQ-WDSKDSINSA-N	189.215	-1.840	30	10	AAEE	
N/N=C(/N)c1c[nH]ccc1=O	236197908	YIKMFGAMUNXBQL-UHFFFAOYSA-N	152.157	-1.046	30	10	AAEE	
CO[C@H]([C@@H](C)O)[C@@H](O)C=O	238409437	AHWFNIPVIMEQPF-NGJCXOISSA-N	148.158	-1.058	30	10	AAEE	
CCC1(O)CN(/C(N)=N/N)C1	306758212	TZDCNPXBOFMNMR-UHFFFAOYSA-N	158.205	-1.369	30	10	AAEE	
O=C(CS)N[C@@H]1CONC1=O	307168864	WGMKLQHXZOZEOQ-GSVOUGTGSA-N	176.197	-1.538	30	10	AAEE	
CN(CC#N)C[C@@H](O)CN	307752159	QQUMWRSWMBUATI-LURJTMIESA-N	143.190	-1.239	30	10	AAEE	
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CC#CCNC(=O)[C@H](N)CCO	1881239193	UKXQXJURNXURLK-SSDOTTSWSA-N	170.212	-1.164	30	10	AAEE	
CC#CCC(=O)N[C@@H](CN)CO	1881645775	WQJUYKBWRQEWTJ-ZETCQYMHSA-N	170.212	-1.164	30	10	AAEE	
C[C@@H](F)[C@@H](N)C(=O)N(O)CC(=O)O	1882994788	NAGVEGOATIQVNX-NQXXGFSBSA-N	194.162	-1.026	30	10	AAEE	
C#CCNCCOc1ncnc(=N)[nH]1	1886409800	VCAIDMSKGMWWHR-UHFFFAOYSA-N	193.210	-1.114	30	10	AAEE	
N#CCN1CC([C@H]2NC(=O)NC2=O)C1	1886470601	JEJHRRXCLWXEPG-ZCFIWIBFSA-N	194.194	-1.350	30	10	AAEE	
Cn1nnnc1[C@@]1(C#N)COCC1=O	1887031319	FMZZTULSASDROX-ZETCQYMHSA-N	193.166	-1.429	30	10	AAEE	
C#CCNC(=O)CNC(=O)[C@@H]1C[C@H]1N	1887687387	NQTRLYIWAZGWBY-RNFRBKRXSA-N	195.222	-1.801	30	10	AAEE	
CO[C@H]1CNC[C@](C#N)(NCCO)C1	1892676555	YUFQAPJCCLATRH-BDAKNGLRSA-N	199.254	-1.161	30	10	AAEE	
C#CCOCCONC(=O)CO	1918001870	TVKWIUAMWMMLHG-UHFFFAOYSA-N	173.168	-1.324	30	10	AAEE	
C#CC[C@H](Cn1cnnn1)NN	1928696674	QOBSGKSGPIWYQA-ZCFIWIBFSA-N	166.188	-1.472	30	10	AAEE	
N#CCNC(=O)[C@@H](N)[C@H]1CCOC1	1929925964	HOTHPJLIYPJMQA-BQBZGAKWSA-N	183.211	-1.010	30	10	AAEE	
O=C(NO)[C@H]1[C@@H]2OCCN[C@@H]21	1929945146	IDMHXBHISFOXIU-WDCZJNDASA-N	158.157	-1.521	30	10	AAEE	
C#CC1CN(C(=O)[C@@H]2C[C@H](O)CN2)C1	1930569902	PIRPXMBXDQNLMO-IUCAKERBSA-N	194.234	-1.199	30	10	AAEE	
C#CCN[C@H](CO)[C@@H](C)O	1953174803	ZXNVBYDABWKDLB-RNFRBKRXSA-N	143.186	-1.049	30	10	AAEE	
N#CC1CN(C(=O)COC2CNC2)C1	1956218568	RTQXQIWFZQMKRP-UHFFFAOYSA-N	195.222	-1.043	30	10	AAEE	
OCCC#CCN[C@H]1CNCCOC1	2209515330	UQUYYKWQWGABQS-JTQLQIEISA-N	198.266	-1.050	30	10	AAEE	
C#CCNC(=O)C1CN(C2CNC2)C1	2241581422	OEEAOKDPTRTPFB-UHFFFAOYSA-N	193.250	-1.361	30	10	AAEE	
C#CC(CO)(CO)N[C@H]1CCNC1	2242272506	GNCODIWFSNRDOX-QMMMGPOBSA-N	184.239	-1.706	30	10	AAEE	
CNC(=O)[C@@H](C)NCC(=O)NCC#N	42569858	YKGPETQTNGPDTP-ZCFIWIBFSA-N	198.226	-1.650	30	10	AAEE	
NC(=O)CCCN/C(N)=N/O	52833847	LBAVVBPZEAMUCT-UHFFFAOYSA-N	160.177	-1.455	30	10	AAEE	
N#CCS(=O)(=O)N1CC[C@@H](O)C1	61712505	YMGMCFLHRGZEBV-ZCFIWIBFSA-N	190.224	-1.094	30	10	AAEE	
C[C@H]1C(=O)NCCN1/C(N)=N/O	82476429	DKVFDYVXUDDWFQ-BYPYZUCNSA-N	172.188	-1.489	30	10	AAEE	
N#CCCN(CC(N)=O)CC(=O)O	230930235	QGNLJRWRYUNWEP-UHFFFAOYSA-N	185.183	-1.228	30	10	AAEE	
N#C[C@H]1CC(=O)C[C@H](C(N)=O)N1	259866947	AATSHPZNSAASEQ-INEUFUBQSA-N	167.168	-1.315	30	10	AAEE	
O=[S@]1OC[C@@H]2OC[C@@H](O)[C@@H]2O1	306334231	FXVVITKPJXVMEF-PVPXJIODSA-N	180.181	-1.260	30	10	AAEE	
CO[C@@H]1O[C@H](CO)[C@H](S)[C@@H]1N	306927700	VGZQJPYYRFEVKB-DPYQTVNSSA-N	179.241	-1.024	30	10	AAEE	
C[C@H](C#N)C(=O)N[C@H]1CONC1=O	307168362	VAWJFUVNQYKLMV-UHNVWZDZSA-N	183.167	-1.308	30	10	AAEE	
COC1CN(C(=O)CC(N)=NO)C1	308132885	GEKHDJFLXWPKSR-UHFFFAOYSA-N	187.199	-1.020	30	10	AAEE	
C#CC(=O)N1CCOC[C@H]1C(=O)NC	606269793	PJRWNGBVDFZHOB-ZETCQYMHSA-N	196.206	-1.407	30	10	AAEE	
OC[C-]1N/C(=C2/C#CC#CN2)NO1	642835582	BNXJLRTZVJNGMT-SOFGYWHQSA-N	176.155	-1.671	30	10	AAEE	
N#CCN1CC[C@@H](O)[C@@H](O)C1	687697268	FXPOMRDJBJOADP-RQJHMYQMSA-N	156.185	-1.063	30	10	AAEE	
NC[C@@H]1C[C@@H]1C(=O)NCC#CC(=O)O	715195864	LLYKBCWXSBBCEX-BQBZGAKWSA-N	196.206	-1.215	30	10	AAEE	
C[C@@H](NC(=O)C#CCN)c1nn[nH]n1	717478782	MVBZSVAXHHPUFR-RXMQYKEDSA-N	194.198	-1.661	30	10	AAEE	
C#C[C@@H](CO)NC(=O)c1cn(C)nn1	718193734	OXFAWKRADDTLNH-LURJTMIESA-N	194.194	-1.461	30	10	AAEE	
C[C@H](O)C(=O)NC[C-]1C#CON1	885317712	VKDLSEHSZFMBRG-YFKPBYRVSA-N	169.160	-1.489	30	10	AAEE	
CN(CC=O)C(=O)[C-]1C#CNN1C	885390056	GURPTMJLULKRIV-UHFFFAOYSA-N	180.187	-1.413	30	10	AAEE	
CC[N+]1=C=C(C(=O)[C@@H]2CCCN2)NN1	885688006	XEFDSOVEMBLWAA-ZETCQYMHSA-N	195.246	-1.084	30	10	AAEE	
CN1C[C@H](NC[C-]2C#CON2)CC1=O	885757290	BQEAAMNVNCWJKJ-MRVPVSSYSA-N	194.214	-1.166	30	10	AAEE	
C#C[C@H](CO)NCC[N+](=O)[O-]	905364829	FRZYWOLXACNIHS-ZCFIWIBFSA-N	158.157	-1.153	30	10	AAEE	
C=C[C@H](O)CN1CC(C(N)=O)C1	1253584133	KAULYZXEXRKYBR-ZETCQYMHSA-N	170.212	-1.050	30	10	AAEE	
C#CCOCCN1C[C@@H](N)C1=O	1881120677	NDKFYDYJWLLSGD-SSDOTTSWSA-N	168.196	-1.194	30	10	AAEE	
C=C[C@H](O)CN1CC([C@@H](O)CO)C1	1887170341	BGRITCNQFFGBRR-IUCAKERBSA-N	187.239	-1.182	30	10	AAEE	
C[C@@H](N)C#CC(=O)N1CC[C@H]1C(N)=O	1889817288	TYMDEKRWZHGGEP-RQJHMYQMSA-N	195.222	-1.577	30	10	AAEE	
N[C@]1(CC(=O)NO)CCOC1	1923847774	WWTFUGUROJPBHI-LURJTMIESA-N	160.173	-1.000	30	10	AAEE	
CNC(=O)C#Cc1nnnn1C	1923866758	YOIVXLNJMXJBSF-UHFFFAOYSA-N	165.156	-1.692	30	10	AAEE	
CN1CC[C@H](C(=O)NO)S1(=O)=O	1923873094	ZCIHYOSXMVIKCE-SCSAIBSYSA-N	194.212	-1.474	30	10	AAEE	
C#CCN[C@]1(C#N)COC[C@H]1N	1930132462	XSDQNLKYJPFCJL-HTQZYQBOSA-N	165.196	-1.171	30	10	AAEE	
N[C@H](CO)C(=O)NCC#CC(=O)O	1931764630	IMIPNSTWXKSRFM-RXMQYKEDSA-N	186.167	-2.490	30	10	AAEE	
CN1C(=O)CN(CC#CCO)C1=O	1934386629	YRXJSVLLWIQAOP-UHFFFAOYSA-N	182.179	-1.124	30	10	AAEE	
C#C[C@H](N)[C@H](O)CO	1951689876	AMKOIGABQXASHV-CRCLSJGQSA-N	115.132	-1.700	30	10	AAEE	
C#CCC(=O)N1C[C@H](N)C[C@@H](O)C1	1953914753	RLMRRTNHNUZMHZ-HTQZYQBOSA-N	182.223	-1.070	30	10	AAEE	
C#C[C@]1(O)CCN(C(=O)CNOC)C1	1955227392	GRQARYWAINXYOC-VIFPVBQESA-N	198.222	-1.266	30	10	AAEE	
C#Cc1nnc(=N)[nH]n1	2208913750	PGESSFORYWESPR-UHFFFAOYSA-N	121.103	-1.340	30	10	AAEE	
CC#CCN1C(=O)CNCC1=O	2209053505	ABYUOZBPECSTPV-UHFFFAOYSA-N	166.180	-1.032	30	10	AAEE	
C=C[C@H](CO)NC(=O)[C@H]1C[C@@H]1C(N)=O	2241522180	CKMASVCXDPZHDV-VQVTYTSYSA-N	198.222	-1.229	30	10	AAEE	
N#CCC(=O)NC[C@@H](O)CO	39240689	TVRYNOHOKJTCOG-RXMQYKEDSA-N	158.157	-1.631	30	10	AAEE	
C[C@H](NCC(=O)N(C)C)/C(N)=N/O	70605106	HRBMZOKGXIJJPO-YFKPBYRVSA-N	188.231	-1.201	30	10	AAEE	
C#CC(=O)NC[C@@H](O)C(=O)O	85226465	NCZAQOQNBNDVHQ-SCSAIBSYSA-N	157.125	-1.819	30	10	AAEE	
C=CCNCC(=O)N(C)CC(N)=O	86139087	RKBSBSNYYBJTJC-UHFFFAOYSA-N	185.227	-1.294	30	10	AAEE	
C=C(C)C(=O)OC[C@H](O)[C@H](O)CO	113632056	QVIDBAWQJQHTEJ-RQJHMYQMSA-N	190.195	-1.180	30	10	AAEE	
O=C[C@@](O)(F)[C@@H](O)[C@H](O)[C@H](O)CO	114186556	GOQPCYHJBIRRFJ-ZXXMMSQZSA-N	198.146	-3.082	30	10	AAEE	
CNC(=O)[C@@H]1COCCN1CC#N	130572661	AAFMUDMQPNDASP-ZETCQYMHSA-N	183.211	-1.043	30	10	AAEE	
C=CC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	214449541	ZMFLKZINFYQUJM-LXGUWJNJSA-N	192.211	-2.002	30	10	AAEE	
C[C@H](C#N)CNC[C@@H](O)C(N)=O	228688650	MNXPQLYMIGEKBC-PHDIDXHHSA-N	171.200	-1.418	30	10	AAEE	
C[C@H](N=C(N)N)[C@@H]1NC(=N)NC1=O	238457872	RGLUPGLGAYTZAD-HRFVKAFMSA-N	184.203	-2.329	30	10	AAEE	
C=CCNC(=O)[C@H](NC)C(=O)O	258660278	GOVSIYRIZGRWSC-YFKPBYRVSA-N	172.184	-1.039	30	10	AAEE	
N#C[C@@H]1CS(=O)(=O)CCN1	259926447	DCZYEAZKUMLSIP-RXMQYKEDSA-N	160.198	-1.103	30	10	AAEE	
N[C@H](C=O)[C@@H]1OC[C@H](O)[C@@H]1O	306234769	NSVUVCYTBSRSSB-VANKVMQKSA-N	161.157	-2.367	30	10	AAEE	
O/N=C1/[C@@H](O)[C@H]2OC[C@@H](O2)[C@@H]1O	306597961	FRGTYEXQPIOQRK-NNPZOTFISA-N	175.140	-1.707	30	10	AAEE	
CN(C)CC1CN(/C(N)=N/N)C1	307251176	QHDZGTIFEJVWCD-UHFFFAOYSA-N	171.248	-1.332	30	10	AAEE	
CN/C(=N\N)N[C@H]1CCC(=O)N[C@H]1C	307319007	RTDSMSBMWVJKOG-WDSKDSINSA-N	199.258	-1.308	30	10	AAEE	
NC(=S)NN=C[C@@H](O)C(=O)O	307781515	VYFUCEUHGOGRMP-UWTATZPHSA-N	177.185	-1.749	30	10	AAEE	
CC(=O)ON=Cc1nc(=N)[nH]c(=N)[nH]1	383479317	UOMMUULOIMHOTD-UHFFFAOYSA-N	196.170	-1.406	30	10	AAEE	
CCC(=O)NCCN/C(=N/C)NN	393185898	XGIQMWZOVRJKHJ-UHFFFAOYSA-N	187.247	-1.449	30	10	AAEE	
N#C[C@@H]1CNN2CCC(=O)N[C@@H]12	575627561	FSLVOKPEEDXTLT-IYSWYEEDSA-N	166.184	-1.208	30	10	AAEE	
C[N+]1=C=C(C(=O)[C@H](O)C2CC2)NN1	642847380	GTFAPLHKNYJARI-SSDOTTSWSA-N	182.203	-1.455	30	10	AAEE	
C#CC[C@@H](N)[C@@H](O)C1=C=NN(C)N1	642865942	DEEDZPPGEUNRTL-HTRCEHHLSA-N	180.211	-1.384	30	10	AAEE	
C#C[C@H](C)OC(=O)[C@H](N)CO	706578158	WRXKSSSLYBXMSC-NTSWFWBYSA-N	157.169	-1.129	30	10	AAEE	
NCC#CC(=O)N1C[C@H](O)[C@@H](O)C1	717443583	JZAQJBDGMPOPFU-BQBZGAKWSA-N	184.195	-2.488	30	10	AAEE	
C#CC[C@@H](O)CN1C(=O)COCC1=O	717859479	OHELMDSGJGHZQO-SSDOTTSWSA-N	197.190	-1.244	30	10	AAEE	
N#CCS(=O)(=O)N[C@@H]1CNOC1	722502243	LAAIPNMHERSQNL-RXMQYKEDSA-N	191.212	-1.667	30	10	AAEE	
C#C[C@@H]1COCCN1C(=O)C(N)=O	823540511	AHKPCDHJMGJTBK-ZCFIWIBFSA-N	182.179	-1.668	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H](C)O	854771534	DNWFTMKYIIUXOJ-NTSWFWBYSA-N	157.169	-1.523	30	10	AAEE	
C#C[C@H](C)NC(=O)C1=C=C(N)N[N]1	885198623	SMOMTBARAXCUAH-YFKPBYRVSA-N	177.187	-1.470	30	10	AAEE	
CN1C#CN[C-]1C(=O)NCC(N)=O	885404871	AGYDCQDOKVMYBZ-UHFFFAOYSA-N	181.175	-2.469	30	10	AAEE	
C[N+]1=C(CC2=C=NC#C[C-]2N)NNN1	885559004	IUCOHLLHLYMZLV-UHFFFAOYSA-O	190.210	-1.994	30	10	AAEE	
COC1=C([C@H]2COC[C@H]2N)NC#CN1	885757566	XXJKSSPYHUJRQK-NKWVEPMBSA-N	195.222	-1.113	30	10	AAEE	
C=C[C@@H](CO)NC(=O)[C@@H](O)CN	1880591843	YWDOSLOECHVEMF-WDSKDSINSA-N	174.200	-2.031	30	10	AAEE	
C#CC(=O)N1C[C@H](O)C[C@@H](O)C1	1880966211	IXUIQHLSPBTQEX-RNFRBKRXSA-N	169.180	-1.426	30	10	AAEE	
NN[C@H](C#CC1CC1)Cn1cnnn1	1887640299	WRGZEFQDARGHJJ-MRVPVSSYSA-N	192.226	-1.082	30	10	AAEE	
C[C@H](N)C#CC(=O)N(O)CC(=O)O	1889816200	HNDPPAICBCITTF-YFKPBYRVSA-N	186.167	-1.361	30	10	AAEE	
C=C1COC[C@@H]1N[C@H]1CC(=O)NC1=O	1918821183	YOODUMAFVDXOEO-BQBZGAKWSA-N	196.206	-1.054	30	10	AAEE	
C[C@H]1OCCN[C@H]1C(=O)NOCC#N	1930354836	KWZBYCIPNFLPIQ-RNFRBKRXSA-N	199.210	-1.065	30	10	AAEE	
C=C[C@@H](C)ONC(=O)[C@@H](N)CO	1931759822	BACFSXSHKHXWNT-RITPCOANSA-N	174.200	-1.072	30	10	AAEE	
O=c1ccc(O)nn1CC#CCO	1934401048	LTRTUGKULULRTC-UHFFFAOYSA-N	180.163	-1.055	30	10	AAEE	
C#CCONC(=O)CNOC	1953238581	CWTVLIYCSMMABY-UHFFFAOYSA-N	158.157	-1.182	30	10	AAEE	
C#CC[C@@H](O)CN1CC(=O)NC1=O	1954267969	JGYKFGGJMCZJFL-ZCFIWIBFSA-N	182.179	-1.078	30	10	AAEE	
C#C[C@H](N)[C@@]1(O)COC2(COC2)C1	2241846239	HDCILTVIWPFDOZ-CBAPKCEASA-N	183.207	-1.133	30	10	AAEE	
O=C1NC(=NCC[C@H]2CCO2)NC1=O	2242560184	HEEGOBUSSVWTLP-YFKPBYRVSA-N	197.194	-1.233	30	10	AAEE	
O=C1C=C(CO)[C@H](O)[C@H]2O[C@@H]12	13553993	RZGZRGXCPXHJFW-LYFYHCNISA-N	156.137	-1.384	30	10	AAEE	
CN(CC=O)C[C@@H](O)CO	219924488	MOWIMYDZHPBGNE-ZCFIWIBFSA-N	147.174	-1.530	30	10	AAEE	
OCC#C/C=C/[C@H](O)C#CCO	222495309	XDCLRGINQGMGBH-MAHOQKISSA-N	166.176	-1.105	30	10	AAEE	
Cn1ccc(CCN/C(N)=N/N)n1	227240101	KWSOSXPUUSSDLE-UHFFFAOYSA-N	182.231	-1.259	30	10	AAEE	
CCONC(=O)C(=O)NCC#N	233766857	LTDCCBIJSQXBDT-UHFFFAOYSA-N	171.156	-1.306	30	10	AAEE	
CNC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O	238314487	SZVKZXFCULSQBB-AXMZGBSTSA-N	193.199	-3.152	30	10	AAEE	
O=C[C@H]1CCS(=O)(=O)N1	238661988	XZROSAHREFBTFF-SCSAIBSYSA-N	149.171	-1.123	30	10	AAEE	
N#Cc1nnc2n1NC(=O)CN2	259900723	YEXITCBVZGAHEV-UHFFFAOYSA-N	164.128	-1.355	30	10	AAEE	
C#CCONC(=O)[C@@H]1COCCN1	306369617	FRGBKGFBGDKQNG-ZETCQYMHSA-N	184.195	-1.344	30	10	AAEE	
C#CCNC(=O)[C@@H]1CNCCOC1	575563497	NIOJUZIYGGZPOI-MRVPVSSYSA-N	182.223	-1.028	30	10	AAEE	
CN1C#C[C-](C(=O)N(C)CCN)N1	642827432	GWAMFZKJOIPVMO-UHFFFAOYSA-N	181.219	-1.654	30	10	AAEE	
C#CC[C@H](N)[C@H](O)C1=C=[N+](C)NN1	642859737	PGJZUTMTXDLJGX-XPUUQOCRSA-N	181.219	-2.083	30	10	AAEE	
C#CC[C@@H](CO)N=C1NC(=O)C(=O)N1	717827273	BADOXMFRPWBZGF-YFKPBYRVSA-N	195.178	-2.027	30	10	AAEE	
C#CC[C@H](O)CN[C@H]1COC[C@@H]1O	717868023	OQCIHSNAVPSPRI-CIUDSAMLSA-N	185.223	-1.280	30	10	AAEE	
C#CCC[C@H](O)CNC(=O)CN	717916116	LZVPDHIDWJGIMX-ZETCQYMHSA-N	170.212	-1.164	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H]1COC(=O)N1	854775789	SNMKVDMNVBWTTF-WDSKDSINSA-N	198.178	-1.795	30	10	AAEE	
O=C(NC[C]1NC#CN1)[C@@H]1CCCO1	885213106	LSWBEWGKJOMXIX-ZETCQYMHSA-N	194.214	-1.118	30	10	AAEE	
C[C@@](O)(CN1C#CNN1)C(=O)O	885325578	RUBBGNRGLHWJQY-ZCFIWIBFSA-N	171.156	-1.935	30	10	AAEE	
CN1NN=C=C1C(=O)[C@H]1OCC[C@H]1N	885802822	QDYVMWOYZOTHSK-XRGYYRRGSA-N	196.210	-1.410	30	10	AAEE	
NC[C-]1C#CN(C[C@H]2COCCO2)N1	885848736	ORNYCIWOOBHYLV-VIFPVBQESA-N	196.230	-1.326	30	10	AAEE	
C#CC1(O)CN(C(=O)CC(N)=O)C1	890523800	ZNPZHQURTAJIIR-UHFFFAOYSA-N	182.179	-1.932	30	10	AAEE	
C#CCNC(=O)[C@]1(O)CCOC1	1540364359	KOKBHRDIBNJEKO-QMMMGPOBSA-N	169.180	-1.113	30	10	AAEE	
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C#C[C@@H](COC)NS(N)(=O)=O	307690175	OILUTDHAIIVXPQ-YFKPBYRVSA-N	178.213	-1.572	30	10	AAEE	
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CNC(=O)CNC(=O)[C]1C#CNN1	885201932	ZYNLDICLSGXGTH-UHFFFAOYSA-N	181.175	-2.551	30	10	AAEE	
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C=C[C@@H](O)CNOCC(N)=O	1880411787	QQSAJFDZHIJGDP-RXMQYKEDSA-N	160.173	-1.460	30	10	AAEE	
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C#CC1(O)CN(C(=O)[C@@H](N)CC)C1	1917123726	ADHXNNPWHQBFHF-ZETCQYMHSA-N	182.223	-1.070	30	10	AAEE	
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C#CCONC(=O)C1(NC)COC1	1954111776	QVNDHCLBUSLQCD-UHFFFAOYSA-N	184.195	-1.344	30	10	AAEE	
C#CC[C@@H](N)C(=O)N[C@H]1C[C@@H](O)C1	1954390382	KMMKGZHBIFTILT-GJMOJQLCSA-N	182.223	-1.024	30	10	AAEE	
C#CCN(C)CCNC(=O)CNOC	1955232307	BTPWLEDJZVZMBK-UHFFFAOYSA-N	199.254	-1.181	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H]1C[C@@H](O)CN1	1956431166	IZIVOIVOXDVFPG-XLPZGREQSA-N	198.222	-2.181	30	10	AAEE	
CN(C)c1nonc1C(N)=NN	2295355664	DGMKYQHJPMRQHW-UHFFFAOYSA-N	170.176	-1.285	30	10	AAEE	
C[C@@H](N)C#CC(=O)NC1COC1	2297010740	XATFQMDDSNRLNH-ZCFIWIBFSA-N	168.196	-1.148	30	10	AAEE	
C#CC(=O)N[C@@H](CCC(N)=O)C(=O)O	19438618	VXWBGESOBVQACF-YFKPBYRVSA-N	198.178	-1.546	30	10	AAEE	
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N#C[C@H](N)CN1C(=O)CCC1=O	45323031	GWDDBMYSFFMAHR-YFKPBYRVSA-N	167.168	-1.014	30	10	AAEE	
O=C[C@@H](O)[C@@H](O)CCO	118674690	ZGOWPCHSOHJRIL-CRCLSJGQSA-N	134.131	-1.711	30	10	AAEE	
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NC(N)=NC[C@H](F)C[C@H](N)C(=O)O	141501983	PAOMIWIMTZCDIU-DMTCNVIQSA-N	192.194	-1.600	30	10	AAEE	
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C=C(CN)CN1CCN(C)C(=O)C1=O	231626965	FODIUINXUHWBLE-UHFFFAOYSA-N	197.238	-1.198	30	10	AAEE	
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C=CCNC(=O)[C@@H](O)[C@@H](O)C(=O)O	238716849	BERGGNVGMKDJAF-CRCLSJGQSA-N	189.167	-1.905	30	10	AAEE	
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Cc1n[nH]c([C@@H](C)N/C(N)=N/N)n1	307368243	PRMGFBLWVWLGAP-GSVOUGTGSA-N	183.219	-1.048	30	10	AAEE	
CCN/C(=N\N)NCc1c[nH]nn1	307499434	LXEMCQBZSOZCQA-UHFFFAOYSA-N	183.219	-1.267	30	10	AAEE	
C[C@H](O)[C@@H](O)[C@H](C=O)N(C)C	307739526	LCTKHWZSWYLINA-LYFYHCNISA-N	161.201	-1.143	30	10	AAEE	
OC[C@@H](O)[C@@H](O)[C@@H](O)C=NO	307898199	OKDOWAAKOUUJPX-LMVFSUKVSA-N	165.145	-2.479	30	10	AAEE	
CC(=O)C(C)=NN=c1nn[nH][nH]1	394920894	VYEBEZVSWKHBCZ-UHFFFAOYSA-N	168.160	-1.002	30	10	AAEE	
OC[C-]1NO/C(=C2\C#CC#CN2)N1	642835752	NOKVYMZSJWNKEC-SOFGYWHQSA-N	176.155	-1.671	30	10	AAEE	
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CCn1cc(C#CC2(O)CNC2)nn1	719598114	CTIXRCMADDKCJI-UHFFFAOYSA-N	192.222	-1.016	30	10	AAEE	
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COCCNC(=O)[C@@H](O)C=O	1866087495	LFCFVCMUSMZFBX-YFKPBYRVSA-N	161.157	-1.691	30	10	AAEE	
C#CC1(O[C@H](C)C(N)=O)CNC1	1880676862	CIXZTPFZRNRDLO-ZCFIWIBFSA-N	168.196	-1.148	30	10	AAEE	
C#CCNC(=O)CNC(=N)NN	1881082483	NNBHARNDSOOJMN-UHFFFAOYSA-N	169.188	-2.277	30	10	AAEE	
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C[C@@H]1CN[C@@H]1C(=O)NCC#CCO	1934558152	FBRXRHQIPQIZHM-SFYZADRCSA-N	182.223	-1.294	30	10	AAEE	
COC1(C(N)=O)CN(CC#N)C1	1953521118	ZTTIDHQXINXWAT-UHFFFAOYSA-N	169.184	-1.304	30	10	AAEE	
N#C[C@H]1CNCCN1[C@H](CN)C(=O)O	1955891854	SKPIONHKTPMQJO-NKWVEPMBSA-N	198.226	-1.804	30	10	AAEE	
C#CC(=O)N1CC[C@H](O)[C@@H](O)CC1	2241596207	VGCDWIYCSPBCSP-YUMQZZPRSA-N	183.207	-1.036	30	10	AAEE	
C#CCN(OC)C(=O)Cn1cnnn1	2241779937	CTBRCZWFWHLDJD-UHFFFAOYSA-N	195.182	-1.304	30	10	AAEE	
OC[C@@H]1O[C@H]1C#CC#C[C@H]1O[C@H]1CO	5132045	BQWDCZPSFPXRCB-JXUBOQSCSA-N	194.186	-1.487	30	10	AAEE	endogenous,in-man
NC1=CC(=O)[C@H]2O[C@H]2C1=O	20732516	PGUTTZYYCLLZHJ-RITPCOANSA-N	139.110	-1.252	30	10	AAEE	
N#C/C(N)=N\N	104564712	RPMBQFASZSFPQD-UHFFFAOYSA-N	84.082	-1.259	30	10	AAEE	
N#C[C@@H]1C(=O)CNC1=O	104604598	IGRDQZDHTHZVQH-GSVOUGTGSA-N	124.099	-1.175	30	10	AAEE	
C#C[C@H](C)N1CC(=O)NC(=O)C1	167157657	QIJOPNUEQAEBLV-LURJTMIESA-N	166.180	-1.034	30	10	AAEE	
C=C(CNC[C@@H](O)C(N)=O)C(=O)O	228794846	LMUPEMUKHXBTFS-RXMQYKEDSA-N	188.183	-1.937	30	10	AAEE	
C#CCNC[C@@H](N)C(N)=O	232423711	NQOSOMOSVMDGOT-RXMQYKEDSA-N	141.174	-1.978	30	10	AAEE	
O=C[C@H](O)[C@H](O)C(O)(CO)CO	238693767	JSBWWILZMPFWOD-WHFBIAKZSA-N	180.156	-3.377	30	10	AAEE	
C#C[C@@H](OC=O)[C@@H](O)CO	306567580	ICTVTMHIKAVQFF-NTSWFWBYSA-N	144.126	-1.486	30	10	AAEE	
C=N/C(=C/N)C(N)=O	306600698	UCTRXNUYZCMUDV-NSCUHMNNSA-N	113.120	-1.028	30	10	AAEE	
C=C[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@H]1O	307265952	FVKKCTARYOKYJG-NGJRWZKOSA-N	187.195	-1.245	30	10	AAEE	
C=C[C@]1(O)[C@H](OC)OC[C@H](O)[C@H]1O	307609137	DLGBFIZTUKKQQJ-LXGUWJNJSA-N	190.195	-1.372	30	10	AAEE	
O=CC1NCCN=CC=NCCN1	379339587	RBWFFFRGRRMSEW-UHFFFAOYSA-N	182.227	-1.154	30	10	AAEE	
CC(=NO)C1C(=O)NC(=O)NC1=O	383546052	CWPOJXUVWVZVJH-UHFFFAOYSA-N	185.139	-1.181	30	10	AAEE	
CC#CC(=O)N(C)C[C@@H](O)CN	388409699	WQMBKLGLHBIOLO-ZETCQYMHSA-N	170.212	-1.212	30	10	AAEE	
COCC#CC[C@H](N)C(N)=O	575465502	AFWSRJRBWPJQRV-LURJTMIESA-N	156.185	-1.161	30	10	AAEE	
CN1C#C[C-](CN2CC[C@H]2CN)N1	642847512	UILWQARDGDWEMS-VIFPVBQESA-N	179.247	-1.038	30	10	AAEE	
OC[C@@H]1C[C@H](O)CN1C[C@H]1CO1	698115123	DBAYTDMUWVCTHP-FXQIFTODSA-N	173.212	-1.187	30	10	AAEE	
C[C@H]1C[C@]1(O)[C-]1C#CC(=O)NN1	885280153	AMSRHLWSAAMPSZ-YLWLKBPMSA-N	165.172	-1.073	30	10	AAEE	
CCN1C#CN[C-]1[C@H]1CNCCN1	885382063	FXQBJSHXZOXJEG-MRVPVSSYSA-N	179.247	-1.119	30	10	AAEE	
CN1C#CN[C-]1C(=O)NC[C@@H]1CCN1	885687431	HJYDGGRVNMLVGR-ZETCQYMHSA-N	193.230	-1.593	30	10	AAEE	
N#CCC(=O)N1CC(CO)(CO)C1	1558289047	ZBRVUWWFJOPBFA-UHFFFAOYSA-N	184.195	-1.287	30	10	AAEE	
C#CCONC(=O)[C@H](O)[C@@H](C)N	1880596383	VAQPUDCCUBRIBK-PHDIDXHHSA-N	172.184	-1.625	30	10	AAEE	
NCC#CC(=O)N=c1ccnc(F)[nH]1	1885225091	BEQQVSMQUUBKNY-UHFFFAOYSA-N	194.169	-1.062	30	10	AAEE	
C=C[C@@H](N)C(=O)NC1(C(=O)NC)CC1	1886057753	RBHAJNRQMUJWNL-ZCFIWIBFSA-N	197.238	-1.106	30	10	AAEE	
N#CC[C@@H](O)CN1C[C@H](O)C[C@@H]1CN	1903899862	PXDNOSHLSFWQOL-IWSPIJDZSA-N	199.254	-1.345	30	10	AAEE	
CC#CC(=O)N[C@@H](C)C1(O)CNC1	1918714691	SJPCITHIUSXMRT-ZETCQYMHSA-N	182.223	-1.151	30	10	AAEE	
C#CC1(CNC(=O)[C@H](N)CO)CC1	1931763560	PVUYVHHTKHSCIH-SSDOTTSWSA-N	182.223	-1.164	30	10	AAEE	
C#CC(=O)N1CCNC[C@H]1CO	1931913155	MNUFLMIASKJPBF-ZETCQYMHSA-N	168.196	-1.588	30	10	AAEE	
CO[C@H]1C[C@](N)(C(=O)NO)C1	1932305160	BPYSSAXYXDYZIV-SJEUGXSHSA-N	160.173	-1.002	30	10	AAEE	
C=C[C@@H](CO)NC(=O)NCC(=O)O	1935197741	GFQFFPZAZDAKTH-YFKPBYRVSA-N	188.183	-1.083	30	10	AAEE	
C#CC#CCNC(=O)[C@@H](N)[C@@H](C)O	1954254428	HAEHXEVGHOSDPD-SFYZADRCSA-N	180.207	-1.553	30	10	AAEE	
C#CCN(OC)C(=O)[C@@H](N)CC(N)=O	2241788529	JRHHZHUVCBCXCS-LURJTMIESA-N	199.210	-1.788	30	10	AAEE	
C#CC(CO)(CO)NC1CCNCC1	2242287989	BZNWMYQUUKOLAF-UHFFFAOYSA-N	198.266	-1.315	30	10	AAEE	
C#CC(=O)N1C[C@H](O)C[C@@H]1C(=O)O	19508533	HUDYFUAZDSPJCN-PHDIDXHHSA-N	183.163	-1.334	30	10	AAEE	
C[C@H]1C(=O)C(CO)=C[C@H](O)[C@H]1O	28232544	SWYGRDJKVMOQJL-WSDOSGOUSA-N	172.180	-1.154	30	10	AAEE	
NC(N)=NCC[C@H]1C[C@H](N)C(=O)O1	32190461	COAPUBTWIYAVKW-WHFBIAKZSA-N	186.215	-1.707	30	10	AAEE	
C[C@H](O)[C@H](O)C[C@@H](O)C=O	33902603	GNTQICZXQYZQNE-KVQBGUIXSA-N	148.158	-1.322	30	10	AAEE	in-vitro
C#C[C@H]1[C@H](N)C(=O)N1S(=O)(=O)O	34068336	HGNLFHAIJFSFEC-IMJSIDKUSA-N	190.180	-2.040	30	10	AAEE	
Nc1nnnn1/N=C/C(=O)O	57353849	NQUSAEFCNTYFSA-ORCRQEGFSA-N	156.105	-1.826	30	10	AAEE	
CN1CCN(CC=O)[C@H](CO)C1	107123826	HAGOCOCQVXTZHQ-QMMMGPOBSA-N	172.228	-1.206	30	10	AAEE	
C[C@H](C#N)N1C[C@H](O)[C@@H](O)C1	235390289	CENJGRWJVMZDQY-VQVTYTSYSA-N	156.185	-1.064	30	10	AAEE	
BC#CC#CN	237954761	KHQDNZUQNCQGOQ-UHFFFAOYSA-N	76.895	-1.500	30	10	AAEE	
N#CC[C@@]1(C(N)=O)CC(=O)NC1=O	238571755	BLDWVJMGEQOEBF-ZETCQYMHSA-N	181.151	-1.582	30	10	AAEE	
CN1C[C@@H](O)[C@@H](C#N)[C@@H](O)C1	260622581	XZXBJDZKARXSKX-POBXSPIYSA-N	156.185	-1.207	30	10	AAEE	
O=C1NC(=O)/C(=N\O)[C@@H](O)N1	306341539	DFZANQIZOROPKU-LBBWLIBLSA-N	159.101	-2.026	30	10	AAEE	
CO[C@H]1NC[C@H](C#N)C(=O)N1	306585509	HRQGBMDNZNFMPP-NJGYIYPDSA-N	155.157	-1.224	30	10	AAEE	
CN(C)C(=O)[C@@H]1O[C@@H]1[C@H](O)CO	308023791	WCMSSJIJPPHXER-HSUXUTPPSA-N	175.184	-1.805	30	10	AAEE	
C#CCOCCN[C@@H]1CNC[C@H]1O	382231150	POOXKPNHGZLZNV-RKDXNWHRSA-N	184.239	-1.442	30	10	AAEE	
O=C1C#C[C-](C(=O)NC2CC2)NN1	642846657	IHKHWSXYFGZUFS-UHFFFAOYSA-N	178.171	-1.565	30	10	AAEE	
C/N=C(/NN)NC[C@@H]1CCN1C	712344928	YETYBAARJSHHLO-LURJTMIESA-N	171.248	-1.271	30	10	AAEE	
NCC#CC(=O)N1CCNC(=O)C1	717556033	HUDGKOHYFCHKTI-UHFFFAOYSA-N	181.195	-2.093	30	10	AAEE	
COC(=O)NCCNC(=O)C#CCN	717556576	RBWFYXQQBLBWBO-UHFFFAOYSA-N	199.210	-1.579	30	10	AAEE	
C#CC[C@@H](CO)NCCOCCO	717698440	FXGOHNMXMNXTOS-VIFPVBQESA-N	187.239	-1.031	30	10	AAEE	
NCC#CC(=O)N[C@@H]1CC12CC(O)C2	724992450	XUNZXVYZNIHMQR-CCNFQMFXSA-N	194.234	-1.022	30	10	AAEE	
CN1C#CN[C-]1[C@H]1NCCO1	885243649	GTLKAOPQIIHOAA-ZETCQYMHSA-N	152.177	-1.125	30	10	AAEE	
C#CC(=O)C1=C=C(CN)NN1C	885271327	KFGLSNVXCGVGFA-UHFFFAOYSA-N	163.180	-1.036	30	10	AAEE	
NC(=O)CN[C@@H]1CCN2C#CN[C-]12	885375809	OKEMRDGVYPQPMM-ZCFIWIBFSA-N	179.203	-1.853	30	10	AAEE	
CNC(=O)C[N+]1=C=C([C@@H](C)O)NN1	885449637	UQUKHVCOHHCGJH-RXMQYKEDSA-O	185.207	-2.298	30	10	AAEE	
NC1=C=C=C(N2C(=O)NN[C-]2O)C#C1	885589631	UIGWUBXEWVIUFE-UHFFFAOYSA-N	189.154	-1.167	30	10	AAEE	
C#CC1(OCCO)CNC1	1880009971	AGHDNDZBZLJWPW-UHFFFAOYSA-N	141.170	-1.030	30	10	AAEE	
CC#CCN(C)C(=O)[C@H](O)CN	1880598042	PUYCWSJBBJFCJM-SSDOTTSWSA-N	170.212	-1.212	30	10	AAEE	
N=C(N)NN=C[C@H]1COCCO1	1881408757	KFHFEDKMESXQBU-YFKPBYRVSA-N	172.188	-1.129	30	10	AAEE	
C#CC1(O[C@H](CN)C(=O)O)COC1	1881911587	YYVYMKRTAKKFFM-ZCFIWIBFSA-N	185.179	-1.183	30	10	AAEE	
C=CC1(O)CN(c2nnnn2C)C1	1883356846	KPCSYQJTFBTRGS-UHFFFAOYSA-N	181.199	-1.053	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H]1CCN(C)C1=O	1886067571	CHQKBUWJLAYRRQ-RQJHMYQMSA-N	197.238	-1.153	30	10	AAEE	
C#CCN(C)C(=O)C(N)(CO)CO	1892583123	BVNJMHVOTGTJIK-UHFFFAOYSA-N	186.211	-2.240	30	10	AAEE	
N#CC[C@H](O)CN1CC(O)(C(N)=O)C1	1903922812	WJVKKHDQXJIFJM-LURJTMIESA-N	199.210	-2.207	30	10	AAEE	
NNC(Cn1cnnn1)=NC1CC1	1928699332	ZIAWZTLEBQHNIP-UHFFFAOYSA-N	181.203	-1.303	30	10	AAEE	
C#CCN(CCO)[C@H]1COC[C@@H]1N	1933469819	VCZMGNPMKMQIHX-IUCAKERBSA-N	184.239	-1.360	30	10	AAEE	
NN=C(N)c1nccnc1O	1953205622	BHNODTVXJIYWFV-UHFFFAOYSA-N	153.145	-1.239	30	10	AAEE	
C=CCNS(=O)(=O)N(C)CCN	1953519066	SNTGNFWKNMEIQJ-UHFFFAOYSA-N	193.272	-1.103	30	10	AAEE	
CC#CCNC(=O)[C@@H](N)[C@@H](C)O	1953766916	ODIQMBHPHUAPDE-RQJHMYQMSA-N	170.212	-1.166	30	10	AAEE	
C#CCOCC(=O)Nc1nn[nH]n1	1963672417	HUYLXOBCSRQCQQ-UHFFFAOYSA-N	181.155	-1.212	30	10	AAEE	
C#CC#CCNC(=O)[C@H]1C[C@@H]1C(N)=O	2241515410	JVCQYPCZSZULNO-YUMQZZPRSA-N	190.202	-1.139	30	10	AAEE	
CN(CC=O)C(=O)[C@H]1C[C@H]1C(N)=O	2241522846	MYWLKEHLPCTSHL-RITPCOANSA-N	184.195	-1.235	30	10	AAEE	
NC(N)=NCCn1nnnc1S	34490544	PUDHZBBMYDEOTM-UHFFFAOYSA-N	187.232	-1.765	30	10	AAEE	
C[C@H](N)CNS(=O)(=O)CC#N	83921714	CSRCSHZGQOSGKJ-YFKPBYRVSA-N	177.229	-1.223	30	10	AAEE	
COC(=O)[C@@H](C#N)N1CCNCC1	84180681	OQYMIICAWAOPJB-SSDOTTSWSA-N	183.211	-1.043	30	10	AAEE	
N#C[C@H]1CNCCN1C(N)=O	85806985	PLBJHOCKADAXCG-YFKPBYRVSA-N	154.173	-1.138	30	10	AAEE	
C[C@H]1CN(/C(N)=N/N)CC[C@H]1O	126982575	GPDWNTCSAFRKQG-NTSWFWBYSA-N	172.232	-1.123	30	10	AAEE	
N[C@@H]1[C@H](S)O[C@H](CO)[C@H](O)[C@H]1O	203127426	WTUCFWNQWAFNMH-URLGYRAOSA-N	195.240	-2.318	30	10	AAEE	
CS(=O)(=O)O[C@H]1COC[C@@H]1O	220084915	DHOHYANNTSRCFL-WHFBIAKZSA-N	182.197	-1.278	30	10	AAEE	
C#CCNCC(=O)N1CC(CO)C1	227311463	QJIMSJACZWONPX-UHFFFAOYSA-N	182.223	-1.340	30	10	AAEE	
C[C@@]1(NCC(=O)NCC#N)CCNC1	230740263	IJMJHLUOVLFPJW-SECBINFHSA-N	196.254	-1.032	30	10	AAEE	
N/N=C(\CO)c1cc(CO)n[nH]1	238551562	ZIRCKCYXPXUTMI-SOFGYWHQSA-N	170.172	-1.443	30	10	AAEE	
N#CCC(CC#N)(C(N)=O)C(N)=O	238621701	SGRHEUYRQVCDMO-UHFFFAOYSA-N	180.167	-1.229	30	10	AAEE	
Nc1nc(N)nc(N[C@@H](O)C=O)n1	238663218	NPYYMHCFHJLTDJ-REOHCLBHSA-N	184.159	-2.035	30	10	AAEE	
CNC(=O)NC(=O)C(C#N)=NO	256873881	ZPJPBGZDPWPNII-UHFFFAOYSA-N	170.128	-1.204	30	10	AAEE	
C[C@@H]1CN(C[C@@H](N)C#N)CC(=O)N1C	261053276	KEVYDUHDZHSIFH-SFYZADRCSA-N	196.254	-1.000	30	10	AAEE	
CN(O)C(=O)C(=O)NCC#N	307026138	IXIVDSPUWGKFSM-UHFFFAOYSA-N	157.129	-1.526	30	10	AAEE	
C/N=C(\NC)NCCNC(=O)NC	307580560	XXQYGDVQMSXUOD-UHFFFAOYSA-N	187.247	-1.290	30	10	AAEE	
C[C@H](NC(=O)CCC=O)C(N)=O	308073645	BWCXACODOPPKFY-YFKPBYRVSA-N	172.184	-1.045	30	10	AAEE	
N=c1nc(C=NO)nc(NO)[nH]1	383470441	AQPREPPUFNFSBG-UHFFFAOYSA-N	170.132	-1.107	30	10	AAEE	
N#C[C@@H]1CNCCN1[C@@H]1CCNC1=O	691446412	GKMRUWCZNPTJNT-HTQZYQBOSA-N	194.238	-1.328	30	10	AAEE	
CNCC(=O)NCC#CC(=O)O	717472022	LJGPSELXMVDUOK-UHFFFAOYSA-N	170.168	-1.590	30	10	AAEE	
OCC#CCNC1COCCOC1	717506729	PAKFWEBWVLWLKW-UHFFFAOYSA-N	185.223	-1.013	30	10	AAEE	
OCC#CCN[C@H]1COC[C@H]1O	717556224	UHZDIUXULHITCD-JGVFFNPUSA-N	171.196	-1.669	30	10	AAEE	
C#CC[C@@H](CO)N[C@@H]1COC[C@H]1O	717766546	XSHWTDBYVVDXQG-DJLDLDEBSA-N	185.223	-1.280	30	10	AAEE	
C#CC[C@H](O)CN1C(=O)COCC1=O	717859480	OHELMDSGJGHZQO-ZETCQYMHSA-N	197.190	-1.244	30	10	AAEE	
COCC(=O)C1=C=C(N)N(C)N1	885306082	SRMGKRPSVRISFF-UHFFFAOYSA-N	169.184	-1.065	30	10	AAEE	
CN1NC#C[C-]1C(=O)[C@H]1CNCCO1	885754096	FCNUYHQOWSBTHZ-MRVPVSSYSA-N	194.214	-1.513	30	10	AAEE	
C=C(CO)C(=O)NCc1cnnn1C	1298775099	USLTUCMOYNITFR-UHFFFAOYSA-N	196.210	-1.020	30	10	AAEE	
C=C[C@H](N)C(=O)NOCCO	1880351200	WFUCSKZUGLSRQZ-YFKPBYRVSA-N	160.173	-1.460	30	10	AAEE	
C=C[C@H](O)CNOCC(N)=O	1880411788	QQSAJFDZHIJGDP-YFKPBYRVSA-N	160.173	-1.460	30	10	AAEE	
C#C[C@H](CC)NC(=O)[C@H](N)CO	1881237699	TWGJLAOYSXZYOE-RNFRBKRXSA-N	170.212	-1.166	30	10	AAEE	
C#CC(=O)N1CCN[C@@H]2COC[C@H]21	1882923257	DVCKATHZIBYNOM-HTQZYQBOSA-N	180.207	-1.181	30	10	AAEE	
COCC#CCOC1(C(N)=O)CNC1	1884832475	FUZMUCXGRULIHW-UHFFFAOYSA-N	198.222	-1.520	30	10	AAEE	
C#CCNCCO[C@H]1CN(C)C[C@H]1O	1884834216	GUNXCOIRFXUKIA-ZJUUUORDSA-N	198.266	-1.099	30	10	AAEE	
C#CC1(OC(=O)[C@@H](CN)CO)COC1	1887268826	KGUKVRPLOSEQKX-ZETCQYMHSA-N	199.206	-1.501	30	10	AAEE	
C#CCNC(=O)CCNC(=NC)NC	1887687398	NRQSBZILNHXMDF-UHFFFAOYSA-N	196.254	-1.079	30	10	AAEE	
C#CCNC(=O)CNC(=O)/C=C/CN	1887693409	HONQGXWFSVSYDT-ONEGZZNKSA-N	195.222	-1.633	30	10	AAEE	
N#C[C@@H]1CN(CC2(N)COC2)CCO1	1906834264	GFWSOADFJBSQDD-MRVPVSSYSA-N	197.238	-1.062	30	10	AAEE	
N#C[C@H](N)CN1C[C@@H]2OCCO[C@H]2C1	1930248170	SJCUNYQRVRNRCN-CIUDSAMLSA-N	197.238	-1.063	30	10	AAEE	
C#CCNC(=O)[C@H](N)C(C)(C)O	1951342050	GAEUUJLLIBGFST-LURJTMIESA-N	170.212	-1.166	30	10	AAEE	
C=CCONC(=O)[C@@H](N)[C@H](C)O	1953765611	BXMAUGJQDCJUCG-WDSKDSINSA-N	174.200	-1.072	30	10	AAEE	
C#CC#CCNC(=O)C1(N)COC1	1954160691	QNUYMWPQMWWDPM-UHFFFAOYSA-N	178.191	-1.533	30	10	AAEE	
C=C[C@@H](CO)NC(=O)[C@@H](N)[C@H](C)O	1954257563	PWACZTRFOJMLOY-ACZMJKKPSA-N	188.227	-1.642	30	10	AAEE	
COC1(C(N)=O)CN(C[C@H]2CO2)C1	1954821918	HBTRFVXEKKVIJY-LURJTMIESA-N	186.211	-1.429	30	10	AAEE	
O=C(CC1(O)CNC1)NCC#CCO	1955022409	KVPNUBHQNKAXDA-UHFFFAOYSA-N	198.222	-2.177	30	10	AAEE	
COCC#C[C@H](O)[C@H]1COCCN1	2209260773	KGMGYWBPCFXDIR-BDAKNGLRSA-N	185.223	-1.015	30	10	AAEE	
COCC#C[C@@H](NN)c1nnn(C)n1	2209739913	JWGCTRLOTLJKIF-ZCFIWIBFSA-N	196.214	-1.636	30	10	AAEE	
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C#CCNC(=O)CN[C@@H]1CCNC1	1882884842	PLBLUQGOQJHOAW-MRVPVSSYSA-N	181.239	-1.313	30	10	AAEE	
CN=C(NN)NCCN1C[C@H]2C[C@H]2C1	1934653985	ZTSDHBGBOBXGNO-OCAPTIKFSA-N	197.286	-1.023	30	10	AAEE	
CN1C[C@H](O)[C@@H](n2cnc(C#N)n2)C1	1935167190	CCBMUXLELONNFY-BQBZGAKWSA-N	193.210	-1.003	30	10	AAEE	
N#Cc1ncn(Cc2nc(=O)o[nH]2)n1	1957075050	VHLJXHYSDUHKFT-UHFFFAOYSA-N	192.138	-1.126	30	10	AAEE	
C#CC(CO)(CO)NCCC(N)=O	2242273491	SCDAOSYJRXPICH-UHFFFAOYSA-N	186.211	-2.192	30	10	AAEE	
O=C[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	38599879	LKAPTZKZHMOIRE-FSIIMWSLSA-N	162.141	-2.333	30	10	AAEE	
O=C[C@H]1O[C@H](O)[C@H](O)[C@@H]1O	39061713	BYJWRSBVRKMRDN-AIHAYLRMSA-N	148.114	-2.376	30	10	AAEE	
C#C[C@H](N)[C@H]1CN2CCN1CC2	86991910	DHDJFCLMZWKCJF-DTWKUNHWSA-N	165.240	-1.053	30	10	AAEE	
O=C1C[C@H](OCC#CCO)N1	136937725	OIBAFCLJZRWVNZ-ZETCQYMHSA-N	155.153	-1.155	30	10	AAEE	
O=C[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O	143663635	VQUZNVATTCZTQO-BXXZVTAOSA-N	164.113	-2.647	30	10	AAEE	
N=C(N=C(N)N)N1CCCNC(=O)C1	215814668	JTLYRFJISCAXBY-UHFFFAOYSA-N	198.230	-1.984	30	10	AAEE	
C[C@H]1OCC[C@H]1/N=C(\N)N=C(N)N	215838883	WZCNLQSFGBSYOZ-RFZPGFLSSA-N	185.231	-1.248	30	10	AAEE	
Cn1cc(C/N=C(\N)N=C(N)N)cn1	215949132	YWHDBMRJMUGRRZ-UHFFFAOYSA-N	195.230	-1.492	30	10	AAEE	
CC(C)(CO)NC(=O)C(=O)NCC#N	232528830	BDBYLBCEPYLDLK-UHFFFAOYSA-N	199.210	-1.487	30	10	AAEE	
COC[C@@H](O)[C@@H](O)C=O	238327880	DKECSTUFCCTWLZ-CRCLSJGQSA-N	134.131	-1.447	30	10	AAEE	
N#CC1(C(N)=O)[C@@H](O)CCC[C@@H]1O	238624725	WRTICBJMKYYOFX-WDSKDSINSA-N	184.195	-1.113	30	10	AAEE	
O=C[C@@H]1CO[C@@](C=O)(CO)O1	238690313	ZGNNMTOLOHBHJA-PHDIDXHHSA-N	160.125	-1.512	30	10	AAEE	
N#C[C@@H]1CNC(=O)[C@@H](N)C1	260997084	RQVYAVYTCOONOY-UHNVWZDZSA-N	139.158	-1.027	30	10	AAEE	
C#CCOC(=O)CS(=O)(=O)NC	307999834	YRPIMUZXOUPJRM-UHFFFAOYSA-N	191.208	-1.288	30	10	AAEE	
CCNC(=O)C/N=C(/N)N(C)C	308200170	XKARSKZPPAZSPC-UHFFFAOYSA-N	172.232	-1.001	30	10	AAEE	
Cn1nnc(C=NNC(=N)N)n1	379329387	UOLLVHYTCXLAAA-UHFFFAOYSA-N	168.164	-1.973	30	10	AAEE	
O=C1NC(=O)C(=NO)[C@@H](O)N1	394817804	DFZANQIZOROPKU-UWTATZPHSA-N	159.101	-2.026	30	10	AAEE	
C#CCC(=O)N[C@H]1CN(C)NC1=O	575522124	QOFXBLUBAYWZEK-LURJTMIESA-N	181.195	-1.529	30	10	AAEE	
CN1CC[C@H](NC[C]2C#CNN2)C1	642826449	BLCWUNKMLMMXBV-VIFPVBQESA-N	179.247	-1.119	30	10	AAEE	
COC(=O)CCNC(=O)C#CCN	717444172	REATZIDMRLUMBD-UHFFFAOYSA-N	184.195	-1.372	30	10	AAEE	
CN[C@@H]1CCN(CC#CCO)C1=O	717476499	YSEFWHMFPBGENR-MRVPVSSYSA-N	182.223	-1.198	30	10	AAEE	
NCC1(CN=C2NC(=O)C(=O)N2)CC1	722115854	HYYHKKMTLSOCSH-UHFFFAOYSA-N	196.210	-1.673	30	10	AAEE	
C[C-]1C#CN[C]=C1C(=O)C1=C=NNN1	885201406	IOZLPOJOQLOQKQ-UHFFFAOYSA-N	186.174	-1.023	30	10	AAEE	
O=C(NC[C]1NC#CN1)[C@@H]1CCNC1	885211208	ZBJRJSMFLIPIJU-SSDOTTSWSA-N	193.230	-1.687	30	10	AAEE	
CN1C#CN(CCON)[C-]1O	885259002	ABAKDZIVTWXIQL-UHFFFAOYSA-N	156.165	-1.138	30	10	AAEE	
C#CC[C@@H](NN)C1=C=NN(C)[C-]1N	885367884	BGNMEFAFSYZURR-SSDOTTSWSA-N	178.219	-1.254	30	10	AAEE	
C#CCO[C@H]1CS(=O)(=O)C[C@H]1O	885559028	MLQZBHSQWDJMIJ-RQJHMYQMSA-N	190.220	-1.206	30	10	AAEE	
C#C[C@H](CO)/N=C1/NC#CN(C)[C-]1O	885614578	WWMBLHVATLJLFV-SSDOTTSWSA-N	192.198	-1.306	30	10	AAEE	
C[C@@H](C#N)C(=O)NCC1=C=[N+](C)NN1	885615318	HEMFCGBRSADDIZ-LURJTMIESA-O	194.218	-1.519	30	10	AAEE	
CN(CCN)C1=NN2NNN=C2C#C1	885617013	XBSYIKUZQLKKFD-UHFFFAOYSA-N	193.214	-2.154	30	10	AAEE	
C[C@@H](O)CN(C)C(=O)[C-]1C#CNN1C	885852223	FJBKRPZHGIVTCM-SSDOTTSWSA-N	196.230	-1.232	30	10	AAEE	
CC(C)(CO)NC(=O)[C@@H](O)C=O	1866087579	QWZBEJZMQKQNDQ-YFKPBYRVSA-N	175.184	-1.567	30	10	AAEE	
C#CC(=O)N1CC2(COC(=O)N2)C1	1893451492	PBTCZLPBOOLSTE-UHFFFAOYSA-N	180.163	-1.060	30	10	AAEE	
C#CC1(O)CN(c2cnnn2C)C1	1917139190	YKRSAGFHSOGANX-UHFFFAOYSA-N	178.195	-1.001	30	10	AAEE	
C#CCN(CCO)C(=N)NN	1921795796	BDKFIFCPWLZGEN-UHFFFAOYSA-N	156.189	-1.688	30	10	AAEE	
O=C(C[C@@H]1NCCNC1=O)NO	1923807882	LCWCEOAPARGPOY-BYPYZUCNSA-N	173.172	-2.030	30	10	AAEE	
Cn1cnc(=NCC(=O)NCC#N)[nH]1	1929098228	GJIQAHXATYFMAV-UHFFFAOYSA-N	194.198	-1.711	30	10	AAEE	
C#CC(=O)[C@]1(O)COC[C@H]1N	1930134990	PEGRFFYPNSEPRV-VDTYLAMSSA-N	155.153	-1.723	30	10	AAEE	
C#CC#CCNC(=O)C(=O)OC	1953739773	XNJGJDGANFZJLS-UHFFFAOYSA-N	165.148	-1.088	30	10	AAEE	
CN=C(NC)N1C[C@@H]2C[C@H]1[C@H](O)[C@@H]2O	1955540986	MSFYBCODKKZJEF-HSNKUXOKSA-N	199.254	-1.383	30	10	AAEE	
C#CC(CO)(CO)N=c1nn[nH]n1C	2242290333	ZBOVSSVJWVPKOI-UHFFFAOYSA-N	197.198	-2.600	30	10	AAEE	
O=C[C@@H](OP(=O)(O)O)C(=O)O	5112669	KBLQTRXAGCIRPZ-UWTATZPHSA-N	184.040	-1.252	30	10	AAEE	in-vitro
N/N=C/[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	5287480	GBNXMEVVZBZIAC-GWGJFWLLSA-N	194.187	-3.633	30	10	AAEE	
N#CCNC(=O)CNC[C@H](O)C1CC1	70885391	BIZBQPJLJZSUHI-QMMMGPOBSA-N	197.238	-1.013	30	10	AAEE	
O=CCc1nnn[nH]1	81951723	VNYQELKPWAENES-UHFFFAOYSA-N	112.092	-1.059	30	10	AAEE	
C[C@@H]1NCC(=O)N(CC#N)C1=O	85088296	HJDABAJEKFSYPH-YFKPBYRVSA-N	167.168	-1.143	30	10	AAEE	
C[C@@H](CCO)CN/C(N)=N/N	85132700	IZGBQVRVVSWHRT-YFKPBYRVSA-N	160.221	-1.217	30	10	AAEE	
N/C(CN(CCO)CCO)=N/O	104024794	RQAATTBUOVILMK-UHFFFAOYSA-N	177.204	-1.981	30	10	AAEE	
N#C[C@@H]1CN(C[C@H](N)C(N)=O)CCO1	127947632	MZKVLIOWVDEJGX-RQJHMYQMSA-N	198.226	-1.977	30	10	AAEE	
C=C[C@@H]1[C@H](N)C(=O)N1S(=O)(=O)O	142968469	UVVJNDGUNBDYPL-DMTCNVIQSA-N	192.196	-1.487	30	10	AAEE	
COC(=O)CNC(=O)[C@H](N)CS	144796321	KBNDQYXHDYKXQQ-SCSAIBSYSA-N	192.240	-1.467	30	10	AAEE	
C[C@@H](/C(N)=N/N)S(C)(=O)=O	164380114	DPUUQAJJUJXVSN-VKHMYHEASA-N	165.218	-1.350	30	10	AAEE	
O=C1O[C@@H](CO)C(=O)C(O)=C1O	204181505	LCAWEQOFSFIUIZ-REOHCLBHSA-N	174.108	-1.199	30	10	AAEE	
OC[C@]1(O)O[C@H](CS)[C@H](O)[C@@H]1O	306972520	WBLRJHMBCLZWTQ-VANKVMQKSA-N	196.224	-2.282	30	10	AAEE	
NC1=N[C@@H](N)C(=NO)C(O)=N1	307803046	RKGKSVSYDPYNJN-UWTATZPHSA-N	157.133	-1.614	30	10	AAEE	
NN=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	308120287	GBNXMEVVZBZIAC-BGPJRJDNSA-N	194.187	-3.633	30	10	AAEE	
C[C@](O)(CO)CNC(=O)CCC=O	308333723	MKQSWYRTYYOFGG-MRVPVSSYSA-N	189.211	-1.175	30	10	AAEE	
C#CCNC(=O)CNCC(=O)OC	379412148	JPZPRFRTBRZTEI-UHFFFAOYSA-N	184.195	-1.502	30	10	AAEE	
C=C[C@H](O)C(=O)N1CCNC(=O)CC1	646798667	HROAWKJEHVQRTD-ZETCQYMHSA-N	198.222	-1.118	30	10	AAEE	
C[C@H](NC(=O)CC#N)[C@H](O)CO	705013112	ARWUBLVCWDZYNF-NTSWFWBYSA-N	172.184	-1.242	30	10	AAEE	
C#CCONC(=O)[C@H]1OCC[C@@H]1N	705400618	ZIJPRYPXSSWDCS-BQBZGAKWSA-N	184.195	-1.216	30	10	AAEE	
C=C[C@@H](CO)NCCS(N)(=O)=O	717448829	XYMVAFUHIHODNA-LURJTMIESA-N	194.256	-1.589	30	10	AAEE	
O=C(O)CC1(NCC#CCO)CNC1	717478565	QYBTYHZDUUBLEA-UHFFFAOYSA-N	198.222	-1.612	30	10	AAEE	
C#CC[C@@H](O)CNCCOCCO	717865459	DHLRUAWDDUOANI-SECBINFHSA-N	187.239	-1.031	30	10	AAEE	
C#C[C@@H](C)NC(=O)C1=C=C(N)N[N]1	885198622	SMOMTBARAXCUAH-RXMQYKEDSA-N	177.187	-1.470	30	10	AAEE	
C[C@@H](NC(=O)[C@@H]1CCN1)[C]1NC#CN1	885211084	BARHUZGTFDEUMG-RQJHMYQMSA-N	193.230	-1.546	30	10	AAEE	
CN1C#CN[C-]1C#CC1(O)CNC1	885354510	IXFLVAMCKCHDQP-UHFFFAOYSA-N	176.199	-1.733	30	10	AAEE	
CN1NNN=C1[C@H](N)C1=C=NNC#C1	885573218	XPCLIQYEIXBVRE-ZCFIWIBFSA-N	191.198	-2.343	30	10	AAEE	
C#CC(=O)N[C@H]1C(=O)NC[C@@H]1C(=O)O	885799467	SAAPPZFXOXIBFB-UJURSFKZSA-N	196.162	-2.065	30	10	AAEE	
C=C[C@H](N)C(=O)NCCCN	1880290066	YDFNOXNSXOVCQK-LURJTMIESA-N	157.217	-1.035	30	10	AAEE	
O[C@H]1CCN(C[C@H]2CO2)C[C@@H]1O	1881085123	YREXXTQLSNVRLV-FXQIFTODSA-N	173.212	-1.187	30	10	AAEE	
C=C[C@H](O)[C@@H]1CNCCS1(=O)=O	1881421461	LAYZEZRFFGJROJ-BQBZGAKWSA-N	191.252	-1.080	30	10	AAEE	
CCn1nnnc1C=NNC(N)=S	1883447399	KKTOJRKEBIUTII-UHFFFAOYSA-N	199.243	-1.140	30	10	AAEE	
C#CCONC[C@H](O)CC(=N)NO	1884122104	CQJMSJAXZFTJDC-ZCFIWIBFSA-N	187.199	-1.152	30	10	AAEE	
CN=C(NC)NCCc1nnnn1C	1884749166	GNFMEYBBTOYMKA-UHFFFAOYSA-N	197.246	-1.453	30	10	AAEE	
N#C[C@@H](C(=O)NC[C@H](O)CN)C1CC1	1885928651	YJCCPHCADZHUIF-HTQZYQBOSA-N	197.238	-1.028	30	10	AAEE	
O=C[C@H](O)C[C@H]1CNCCO1	1892806628	DEOSJNMVFYWXPN-RQJHMYQMSA-N	159.185	-1.075	30	10	AAEE	
C#CC[C@@H](CO)NC1(C(=O)O)CNC1	1893006126	SKRRBZBQEXBCLD-ZETCQYMHSA-N	198.222	-1.613	30	10	AAEE	
C#CC(=O)N1CC[C@H]2C[C@H]1[C@H](O)[C@H]2O	1897055126	NGHUJIYUOZSDIP-YIKMNZTOSA-N	195.218	-1.038	30	10	AAEE	
C#CC1(O)CN(CCN(C)CCN)C1	1917114511	ARDRCPYKGOVERK-UHFFFAOYSA-N	197.282	-1.443	30	10	AAEE	
COCCN[C@@]1(C#N)COC[C@H]1N	1930129898	GCOQOCXKGJGOBB-SFYZADRCSA-N	185.227	-1.158	30	10	AAEE	
C=CCOCCNC(=O)[C@@H](N)CO	1931764030	XULOFZMWAZQKRA-ZETCQYMHSA-N	188.227	-1.375	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H](N)[C@H](C)O	1954259488	XCQBTKNZSNDOHR-RRKCRQDMSA-N	186.211	-2.195	30	10	AAEE	
N#CC1CN(CCOCC(N)=O)C1	2209403124	RKHXOMWMOPIZAO-UHFFFAOYSA-N	183.211	-1.056	30	10	AAEE	
O=CCN1CC[C@@H]1[C@@H](O)CO	2241811458	PHMNZTOFKZOUPO-RQJHMYQMSA-N	159.185	-1.387	30	10	AAEE	
C[C@H](C#N)CNC(=O)[C@@H]1C[C@H](O)CN1	54158197	SQBBCTJHHUTVMK-CSMHCCOUSA-N	197.238	-1.015	30	10	AAEE	
C[C@@H](CO)N/C(N)=N/N	82955466	IPMAILAYAXZASH-VKHMYHEASA-N	132.167	-1.855	30	10	AAEE	
CC(=O)N[C@@H](CC#CCO)C(=O)O	136721624	GSFHKBLLRPCHIQ-ZETCQYMHSA-N	185.179	-1.039	30	10	AAEE	
CO[C@@H](C=O)[C@H](O)CO	141638997	FSTGAEAFVPALRA-UHNVWZDZSA-N	134.131	-1.447	30	10	AAEE	
CN/N=C(\N)N1CCOCC1	205638451	CGGIEKMAJXLDAM-UHFFFAOYSA-N	158.205	-1.232	30	10	AAEE	
NC(N)=N[C@H]1CN=C(N)NC1=O	218587006	GRHJEEOTSNIROK-REOHCLBHSA-N	170.176	-2.927	30	10	AAEE	
O=CCN1C[C@@H](O)[C@H](O)C1	223894378	DJXIUXSRXHSWFN-PHDIDXHHSA-N	145.158	-1.777	30	10	AAEE	
CN1CC[C@H](NC/C(N)=N/O)C1=O	230261952	CGQQYAMHHPFPHS-YFKPBYRVSA-N	186.215	-1.447	30	10	AAEE	
CN1CCN/C1=N/C(=N)NCCO	238298129	BWEXHNBCAWUTBO-UHFFFAOYSA-N	185.231	-1.606	30	10	AAEE	
N#C[C@@H]1OCCN[C@@H]1C(=O)O	260754526	MGZACBJBXPKLMH-WHFBIAKZSA-N	156.141	-1.048	30	10	AAEE	
C#CCON1CCC(=O)NCC1=O	306211847	UYUNRIYNDKVHTL-UHFFFAOYSA-N	182.179	-1.100	30	10	AAEE	
Cn1nnnc1CNCC#N	307432047	YSLLVYIIAYVWGJ-UHFFFAOYSA-N	152.161	-1.177	30	10	AAEE	
C#CCON1C[C@H](N)C1=O	307622964	DBWYNHZWXRQIES-YFKPBYRVSA-N	140.142	-1.279	30	10	AAEE	
C#C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	307993876	ZNMTVFMMLWPZEC-BWBBJGPYSA-N	176.168	-2.945	30	10	AAEE	
OC[C@@H]1O[C@H](CC=NO)[C@@H](O)[C@@H]1O	379371951	UQRFPWVOPQPTJL-XZBKPIIZSA-N	191.183	-1.682	30	10	AAEE	
N#CCS(=O)(=O)NC(CN)CN	389196163	ASEVBCAXCPFPMM-UHFFFAOYSA-N	192.244	-2.285	30	10	AAEE	
O=C1[C@H]([N+](=O)[O-])CN[C@H]2NCNN12	607748578	UUEMOZRYKCUXRJ-WUJLRWPWSA-N	187.159	-2.588	30	10	AAEE	
C#CCN(C)CCNC(=O)CON	708763755	UBDLTTKUEKLPEP-UHFFFAOYSA-N	185.227	-1.442	30	10	AAEE	
O=C1NCCC[C@H]1NCC#CCO	717544321	SMLZHOQWGLEIOP-MRVPVSSYSA-N	182.223	-1.150	30	10	AAEE	
C[C@@H]1NCC[C@@H]1NC(=O)[C]1C#CNN1	885210591	AKWPSCCNPDUCEB-BQBZGAKWSA-N	193.230	-1.546	30	10	AAEE	
C[C@@H](O)CNC(=O)[C-]1C#CON1	885317720	XRPIRZIQGWDTKI-RXMQYKEDSA-N	169.160	-1.489	30	10	AAEE	
C[N+]1=C=C(C(=O)C23CC(CN2)C3)NN1	885593831	UNHBQISLEZENNM-UHFFFAOYSA-N	193.230	-1.474	30	10	AAEE	
C[C@H](N)C(=O)N(C)C[C-]1NC#CN1C	885817199	LGPVURSMXLAVQC-ZETCQYMHSA-N	195.246	-1.265	30	10	AAEE	
C#C[C@@H](CO)NC(=O)c1[nH]nnc1C	1329319866	DRIYGWFWGQAXKT-LURJTMIESA-N	194.194	-1.163	30	10	AAEE	
C#CC(=O)N1CCn2c(O)nnc2C1	1336768107	TYRUKEZUMPJNHV-UHFFFAOYSA-N	192.178	-1.041	30	10	AAEE	
N#CCONC(=O)[C@@H](O)CN	1880150391	ZCZVLCQHQOGVTA-BYPYZUCNSA-N	159.145	-2.123	30	10	AAEE	
N[C@@H](C(=O)NO)C1(O)CCC1	1880335821	LXRAEWDCUIJDQY-BYPYZUCNSA-N	160.173	-1.266	30	10	AAEE	
C#CCNC(=O)[C@H]1C[C@@H](O)CCN1	1881956902	OUFURAHSAXEVCX-JGVFFNPUSA-N	182.223	-1.151	30	10	AAEE	
C#CC1(O)CN(C[C@@H](O)CCN)C1	1882600692	JTXNBTVPQGRUGM-QMMMGPOBSA-N	184.239	-1.624	30	10	AAEE	
C#CCNC(=O)CN[C@H](C)C(N)=O	1882885055	RNGIOYJCXLVYOR-ZCFIWIBFSA-N	183.211	-1.801	30	10	AAEE	
CNC(=O)CCNC[C@@H](O)CC#N	1884124298	ZZKXMTOSFUCLTL-ZETCQYMHSA-N	185.227	-1.013	30	10	AAEE	
C#CC(=O)N1C[C@H](O)[C@H](O)[C@H]1CF	1884171654	FXLXEFRHCYIGGS-GKROBHDKSA-N	187.170	-1.478	30	10	AAEE	
NCC#CCNC(=O)Cn1ccnn1	1884827025	JKDFEBNESLKXLO-UHFFFAOYSA-N	193.210	-1.644	30	10	AAEE	
C#CCOCCn1c(O)nn(C)c1=O	1888086394	IMLCBAQLLRDSMT-UHFFFAOYSA-N	197.194	-1.063	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@]1(N)C[C@@H](O)C1	1890286476	FFGYDRGMSWNRAS-ACLDMZEESA-N	198.222	-2.051	30	10	AAEE	
C=CCN(CCO)C(=O)C(N)=O	1923837692	NYYHQDJMGUCHOL-UHFFFAOYSA-N	172.184	-1.521	30	10	AAEE	
C#CCN=C1N[C@@H]2COC[C@H]2N1	1923850491	MQVAISSOEUQRSO-RNFRBKRXSA-N	165.196	-1.064	30	10	AAEE	
C#C[C@@H](N)C1(O)COC1	1929304710	CFVQOWMJCWENFH-RXMQYKEDSA-N	127.143	-1.292	30	10	AAEE	
C#CCOCCS(N)(=O)=O	1930875211	HCTFFJZJEFMAAA-UHFFFAOYSA-N	163.198	-1.075	30	10	AAEE	
O=C(O)C#CCNC(=O)[C@H]1CCNO1	1932863619	TYURCZMSPLOUJW-ZCFIWIBFSA-N	198.178	-1.516	30	10	AAEE	
OCC#CCN1C[C@@H](O)[C@H](O)C1	1934373121	DTFVJALORCGPRU-HTQZYQBOSA-N	171.196	-1.981	30	10	AAEE	
OCC#CCN1CC[C@@H](O)[C@@H](CO)C1	1934385527	OLQUAFDBDTYVST-NXEZZACHSA-N	199.250	-1.343	30	10	AAEE	
NCC#CC(=O)N[C@H]1CC[C@@H]1O	1953521829	KSRRZHWREKNIFD-BQBZGAKWSA-N	168.196	-1.412	30	10	AAEE	
C#CCNCC(=O)NC[C@H]1C[C@H]1CO	1957221676	MRCBKTFOFZRDFZ-BDAKNGLRSA-N	196.250	-1.046	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@H](N)[C@@H](C)O)C1	1957351084	DSEZKMQMXSNXFZ-RNFRBKRXSA-N	198.222	-2.099	30	10	AAEE	
CCC#C[C@H](N)[C@@H](O)c1nnnn1C	2209491710	QFDFADUOGXWSDH-NKWVEPMBSA-N	195.226	-1.016	30	10	AAEE	
O=C1[C@@H](P(=O)(O)O)C[C@@H](O)N1O	13369274	CGWBGDOPBYWJKZ-STHAYSLISA-N	197.083	-1.527	30	10	AAEE	
NC(N)=NC(=O)c1ncc(N)nc1N	73140804	LSESKQAQXCAXMF-UHFFFAOYSA-N	195.186	-1.945	30	10	AAEE	
C#CC(=O)N1CCO[C@H](CN)C1	82633184	SWIMDHKEOBTWPD-SSDOTTSWSA-N	168.196	-1.194	30	10	AAEE	
CC(=O)O[C@@H]1CC(=O)N(CC#N)[C@@H]1O	167020676	QQWJIFFBNSKCBI-HTRCEHHLSA-N	198.178	-1.008	30	10	AAEE	
NC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](N)C=O	220623443	GXAVXHQQZLYQMO-BGPJRJDNSA-N	178.188	-3.446	30	10	AAEE	
CC(=O)O/N=C/c1nc(=O)[nH]c(=O)[nH]1	238129896	ITLBZPSNLDTKBA-FARCUNLSSA-N	198.138	-1.645	30	10	AAEE	
C#CCNC(=O)[C@@H](C)NC(=O)[C@@H](C)N	238406807	MTAKIULXUQYYCI-RNFRBKRXSA-N	197.238	-1.412	30	10	AAEE	
OCCCCC#CC(O)(CO)CO	238651523	NTZXIHTWXMKGHH-UHFFFAOYSA-N	188.223	-1.132	30	10	AAEE	
O=C[C@@H](O)CSC[C@@H](O)CO	238708856	TYXRDEXQCHMGKD-RITPCOANSA-N	180.225	-1.367	30	10	AAEE	
N#C[C@@H](N)CN1CCNC1=O	261076884	QTVMFPYGOWFNII-RXMQYKEDSA-N	154.173	-1.138	30	10	AAEE	
C[C@@H]1CN(C)C/C1=N\NCC(N)=O	306382574	BBKROVZIHXIOCM-ASVMFMCKSA-N	184.243	-1.001	30	10	AAEE	
O=C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CF	307939017	LFIUMOHGAWHPEA-KCDKBNATSA-N	182.147	-2.402	30	10	AAEE	
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O	379257641	NUYNQYILQHTROB-CQOGJGKDSA-N	194.183	-2.990	30	10	AAEE	
C#CC(=O)N[C@@H](CO)COC(C)=O	379407986	ZYCPERZUJJMBEA-ZETCQYMHSA-N	185.179	-1.340	30	10	AAEE	
C[C@@](C#N)(NCCO)[C@H]1CNCCO1	699594387	AARUPUZRUGSHQJ-BDAKNGLRSA-N	199.254	-1.161	30	10	AAEE	
C#CCC(=O)N1C[C@@H](O)C[C@H]1C(N)=O	710266542	LMGOXIRCPDCJOQ-BQBZGAKWSA-N	196.206	-1.543	30	10	AAEE	
C#CC(=O)NC[C@H](O)CN(C)C	717282944	WXESQELHTQAISU-ZETCQYMHSA-N	170.212	-1.342	30	10	AAEE	
Cn1nnc(C(=O)NCC#CCO)n1	717507649	CAISPAMUVRWEQY-UHFFFAOYSA-N	195.182	-2.064	30	10	AAEE	
C[C@H](ONC(=O)C#CCN)C(=O)O	717542973	DVWBXZZEPGGTKU-YFKPBYRVSA-N	186.167	-1.531	30	10	AAEE	
NCC#CC(=O)N[C@@H]1COCC[C@H]1O	717544345	SZRQKIFCUXPWGN-HTQZYQBOSA-N	198.222	-1.786	30	10	AAEE	
C#CCN1CC(=O)NCC12COC2	880161105	DSAKHLAEOPTDEU-UHFFFAOYSA-N	180.207	-1.180	30	10	AAEE	
CN1C#C[C-]([C@H](O)[C@H](N)CO)N1	885325480	ZIADIBMQCQQMEV-IYSWYEEDSA-N	170.192	-2.390	30	10	AAEE	
O=C(NC[C-]1C#CON1)[C@@H]1CCO1	885404930	BQZBIMDQVDGFNX-ZETCQYMHSA-N	181.171	-1.081	30	10	AAEE	
CN1NN=C=C1CNC(=O)CS	885496008	DJKKWRMLFSSSIY-UHFFFAOYSA-N	186.240	-1.049	30	10	AAEE	
COC1=NC#CN[C-]1C(=O)C1CNC1	885614558	SFCONNULKLRFDM-UHFFFAOYSA-N	192.198	-1.127	30	10	AAEE	
C[C@@H](N)C(=O)N(C)C[C-]1NC#CN1C	885817198	LGPVURSMXLAVQC-SSDOTTSWSA-N	195.246	-1.265	30	10	AAEE	
C#CCOCC(=O)N[C@@H]1COC[C@H]1N	1878153243	KUYQOBBIJJJDJK-HTQZYQBOSA-N	198.222	-1.522	30	10	AAEE	
C[C@H](N)[C@@H](O)C(=O)NCC#CCO	1881807576	LQBGQTYRQWBWKR-NKWVEPMBSA-N	186.211	-2.194	30	10	AAEE	
C=C[C@]1(O)CCN(C[C@H](O)CN)C1	1883357520	TXYDVNOADXRNKQ-BDAKNGLRSA-N	186.255	-1.071	30	10	AAEE	
CC#CCC(=O)NC1(CO)CNC1	1884276914	CYTQJJIDBLULEF-UHFFFAOYSA-N	182.223	-1.150	30	10	AAEE	
C=C[C@@H](N)C(=O)NCc1nnn(C)n1	1886056137	AGOADTPWDSRTBC-RXMQYKEDSA-N	196.214	-1.660	30	10	AAEE	
CC#CCN1CC2(C1)OC[C@H](O)[C@@H]2O	1886166442	MCOGQOWZRHUURW-IUCAKERBSA-N	197.234	-1.184	30	10	AAEE	
C#CCNC(=O)CCNCC(=O)OC	1887686496	ANKIHOZFDWEYDS-UHFFFAOYSA-N	198.222	-1.112	30	10	AAEE	
C#CCN(C)CCN[C@@H]1COC[C@H]1N	1930123372	HSXSHCBHLQZFQW-NXEZZACHSA-N	197.282	-1.133	30	10	AAEE	
NCC#CCc1nc(O)nc(O)n1	1953043959	JLVSODVBWFDKBB-UHFFFAOYSA-N	180.167	-1.213	30	10	AAEE	
C[C@@H](N)[C@H](C#N)NCCO	1953198914	MHTJHWAPGWHRBN-RITPCOANSA-N	143.190	-1.192	30	10	AAEE	
COC(=O)C1CN(C(=O)C#CCN)C1	1957228424	BISFAQZDTVBWQX-UHFFFAOYSA-N	196.206	-1.420	30	10	AAEE	
C#CCN(OC)C(=O)[C@@H](O)CN	2241796506	IPWIBYNSPLNOGQ-LURJTMIESA-N	172.184	-1.671	30	10	AAEE	
O=C1NCCN(C[C@@H]2CO2)C1=O	2297008500	JZHNOZPAXGLWDA-RXMQYKEDSA-N	170.168	-1.656	30	10	AAEE	
CC#C[C@H](O)[C@@H](N)C(=O)O	13353096	PCFXPXBZUKADGY-CRCLSJGQSA-N	143.142	-1.218	30	10	AAEE	
N/N=C(/N)N[C@@H]1CCC(=O)NC1	82955931	OLOHIYGIJXOOEM-SCSAIBSYSA-N	171.204	-1.957	30	10	AAEE	
C=CCC(=O)N1CCNC[C@H]1C(N)=O	84023263	QVQFMXWIHYYPIW-ZETCQYMHSA-N	197.238	-1.152	30	10	AAEE	
CNC(=O)[C@@H](C)N1CCNC[C@@H]1C#N	85803797	BZBVZTNCVPATLM-SFYZADRCSA-N	196.254	-1.082	30	10	AAEE	
COC1=CC(=O)[C@H](O)[C@](C)(O)[C@H]1O	85936263	CQQQJOUVFXTXRF-FXQIFTODSA-N	188.179	-1.428	30	10	AAEE	
CC(=O)O[C@H](C=O)[C@@H](O)[C@@H](O)CO	220500488	AZRDGBGHKLRGTL-XVMARJQXSA-N	192.167	-2.169	30	10	AAEE	
N#CCNCCOCC(N)=O	230073114	CJHZLJKSDWCROP-UHFFFAOYSA-N	157.173	-1.399	30	10	AAEE	
C[C@@H](C#N)C(=O)NC[C@H](O)CO	235068691	RBHFZBMVAMIXQC-WDSKDSINSA-N	172.184	-1.385	30	10	AAEE	
O=C(CS)N1C[C@@H](O)[C@H](O)C1	236540781	HOICJMOGYLRNQC-RFZPGFLSSA-N	177.225	-1.520	30	10	AAEE	
CC(=O)[C@H](O)[C@@H](O)CC=O	238065598	PBASCAWCKOMBLD-WDSKDSINSA-N	146.142	-1.114	30	10	AAEE	
O=C[C@@H](O)[C@@]1(CO)CO1	238692453	LNUGMQOXQQZUEJ-RFZPGFLSSA-N	132.115	-1.693	30	10	AAEE	
CN1CC[S@](=O)C[C@H]1[C@H](N)C#N	260706979	KEFFXILAVVQKEW-LTMDPNIMSA-N	187.268	-1.100	30	10	AAEE	
C#C[C@@](O)(C=C)[C@H](O)CO	306535406	FYLGHLWGPXXHML-RNFRBKRXSA-N	142.154	-1.110	30	10	AAEE	
CC1(O)CN(C(=O)C/C(N)=N/O)C1	306670025	HAJYSYOABHMICO-UHFFFAOYSA-N	187.199	-1.284	30	10	AAEE	
N/C(CNC1CS(=O)(=O)C1)=N\O	306740315	BWDHTCDXZZGJCK-UHFFFAOYSA-N	193.228	-1.881	30	10	AAEE	
N/N=C(\N)N1CCC(O)(CO)CC1	307030299	DJHFHZXPGKTMSI-UHFFFAOYSA-N	188.231	-2.006	30	10	AAEE	
C=C[C@H]1NCC(=O)NC1=O	307676879	IDSONFYBDRDVLR-SCSAIBSYSA-N	140.142	-1.213	30	10	AAEE	
C=CCONC(=O)[C@H]1CNC(=O)CN1	387149101	XWBOKKFCYIOAET-ZCFIWIBFSA-N	199.210	-1.692	30	10	AAEE	
C[N+]1=C=C(C(=O)CO)NN1	642820318	ODUOVYZGCJGVFO-UHFFFAOYSA-N	142.138	-2.234	30	10	AAEE	
N#CCCCCNC(C(N)=O)C(N)=O	695276424	NRZPQWHOVYXFPI-UHFFFAOYSA-N	198.226	-1.391	30	10	AAEE	
O=C(O)[C]1NC#CN1C[C-]1NC#CN1	885206447	SPEYBKJAKXWCLB-UHFFFAOYSA-N	190.162	-2.015	30	10	AAEE	
O[C@@H]1CC[C@H]1N1C#CNN1	885228403	MLMOKYGLWWWZCD-PHDIDXHHSA-N	139.158	-1.247	30	10	AAEE	
CN1C#CN[C-]1C1(O)CNC1	885243478	BCHMEEKZOUOTJN-UHFFFAOYSA-N	152.177	-1.736	30	10	AAEE	
C#C[C@H](CO)NC1=NC#CNC1=C=N	885520265	BYSGETTUEUYQOU-SSDOTTSWSA-N	188.190	-1.377	30	10	AAEE	
CN1C#CN[C-]1CCN1C[C@H](O)CO1	885850565	ZGUGIQSKLGQUSX-QMMMGPOBSA-N	196.230	-1.073	30	10	AAEE	
C#C[C@H](CO)NC(=O)C[C@@H]1CC(=O)N1	1329319427	CPQZWWKZEWNFFQ-RNFRBKRXSA-N	196.206	-1.625	30	10	AAEE	
C#CCNC(=O)NCc1nc(N)n[nH]1	1479133760	NFBVHIJHDRONOK-UHFFFAOYSA-N	194.198	-1.181	30	10	AAEE	
C=CCn1nnc(C(N)=O)n1	1641305576	YDCSIJJJWTVLIE-UHFFFAOYSA-N	153.145	-1.042	30	10	AAEE	
C=CCCN1C[C@H](O)[C@H](O)[C@@H]1CO	1877827358	BMLIXKWJGGGDOU-XHNCKOQMSA-N	187.239	-1.039	30	10	AAEE	
CN(O)C(=O)[C@H](N)C(C)(C)O	1880336150	PSYULUYQGXPTTQ-BYPYZUCNSA-N	162.189	-1.068	30	10	AAEE	
C#CCN(CC#N)C(=O)[C@H](O)[C@@H](C)N	1884554640	GOSDRYDDSYJVTF-HTQZYQBOSA-N	195.222	-1.320	30	10	AAEE	
C#CC#CCNC(=O)CCNCCO	1891642549	QIFMERXNUIVYRQ-UHFFFAOYSA-N	194.234	-1.289	30	10	AAEE	
C#CC1(O)CN(C(=O)C(C)(C)N)C1	1917125437	WRGJHRNQBJEWEN-UHFFFAOYSA-N	182.223	-1.070	30	10	AAEE	
C#C[C@H](NC)[C@H](O)c1nnn(C)n1	1929292660	GNIDTOOARBSOKQ-WDSKDSINSA-N	181.199	-1.535	30	10	AAEE	
C#CCN(CCO)[C@@H](CN)C(=O)O	1933482995	DUWWLZDWTKFWIQ-ZETCQYMHSA-N	186.211	-1.674	30	10	AAEE	
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C=C1C[C@@H]1CNC[C@@H](N)C(N)=O	1953477250	BUCWCSMMTSVOLE-RNFRBKRXSA-N	169.228	-1.035	30	10	AAEE	
C#CCONC(=O)[C@@H](OC)C1CNC1	1956939461	BKPJNYNGFCOELU-QMMMGPOBSA-N	198.222	-1.098	30	10	AAEE	
C#CCN(OC)C(=O)C1(CO)CNC1	2241801630	ILSBPZHOMUEPMN-UHFFFAOYSA-N	198.222	-1.409	30	10	AAEE	
C#CCNC(=O)[C@H]1C[C@H](O)CN1	20434525	MCZZPHJPWHANBJ-NKWVEPMBSA-N	168.196	-1.541	30	10	AAEE	
C=C[C@@H]1CO[C@H]2NC(=O)[C@H]1NC2=O	100283104	CYLRANFSOLYXRA-GLDDHUGJSA-N	182.179	-1.241	30	10	AAEE	
CN1CCN(CC=O)CC1=O	108283564	AFUIPKJFRRSYNP-UHFFFAOYSA-N	156.185	-1.041	30	10	AAEE	
N#Cc1ncn(C[C@@H](N)C(N)=O)n1	127831436	CNDHOKLTKXDKMP-SCSAIBSYSA-N	180.171	-2.038	30	10	AAEE	
C[C@H](CS(=O)(=O)O)N=C(N)N	136955880	ANOXRKWKLQPICS-GSVOUGTGSA-N	181.217	-1.464	30	10	AAEE	
CO[C@H](C=O)[C@@H]1OC[C@H](O)[C@H]1O	167822368	FBPJLXHKDJMMOY-WNJXEPBRSA-N	176.168	-1.679	30	10	AAEE	
C[C@H]1O[C@H]1NCCNCCN	198732704	HSYGZNZCRBMEPH-RNFRBKRXSA-N	159.233	-1.131	30	10	AAEE	
CN(C)NCC(=O)NCC#N	214918503	MNVHVLZCZYIACM-UHFFFAOYSA-N	156.189	-1.308	30	10	AAEE	
C[C@@H]1C(=O)ON=C1[C@@H](CCN)C(N)=O	215285608	HUPXAKGJGZVWDN-CRCLSJGQSA-N	199.210	-1.014	30	10	AAEE	
N#CCNC(=O)CN[C@H]1CNC(=O)C1	229150967	WGYNRQKDLGJJAQ-ZCFIWIBFSA-N	196.210	-1.896	30	10	AAEE	
C=CC(N)(CO)CO	238599702	PCAYOONCNJUPEV-UHFFFAOYSA-N	117.148	-1.146	30	10	AAEE	
C[C@H](C#N)S(=O)(=O)N[C@H]1C[C@H]1N	251049989	RRJIHDADUMPTJU-PBXRRBTRSA-N	189.240	-1.083	30	10	AAEE	
N#C[C@@H]1CNC(=O)CCS1(=O)=O	260047147	ORWQZQAJBLTYHG-RXMQYKEDSA-N	188.208	-1.187	30	10	AAEE	
CCN[C@H](C=O)[C@H](O)[C@H](O)CO	307909214	QXZUNNZWAKUUBS-QYNIQEEDSA-N	177.200	-2.123	30	10	AAEE	
C#CCN1C(=O)[C@H](OC)[C@H]1[C@H](O)CO	379523646	LDEKOPAQMOLIGP-BWZBUEFSSA-N	199.206	-1.801	30	10	AAEE	
COC(=O)C1(C=O)CNC1	642883028	ODVWRBNTJXTAAL-UHFFFAOYSA-N	143.142	-1.052	30	10	AAEE	
C=C(CN[C@H](C)[C@H](O)CO)C(=O)O	698902006	VXEAJYXCASQTTR-RNFRBKRXSA-N	189.211	-1.042	30	10	AAEE	
C#CC[C@@H](CO)NCCN	717741764	XZFWMNJZLLIQGG-ZETCQYMHSA-N	142.202	-1.081	30	10	AAEE	
C#CC[C@H](CO)NC[C@@H](N)C(N)=O	717809607	XEWOQQJUHMCHFA-RNFRBKRXSA-N	185.227	-2.227	30	10	AAEE	
C=C[C@H](O)CO[C@@H](CN)C(N)=O	1881282355	BDPMDQHIVCWZBD-WDSKDSINSA-N	174.200	-1.638	30	10	AAEE	
C=C[C@@H](N)C(=O)NC[C@H](O)COC	1882538601	MXCUXWYDZHOSPJ-NKWVEPMBSA-N	188.227	-1.377	30	10	AAEE	
CN(O)C(=O)[C@@H]1NCC[C@@H](O)[C@H]1O	1882581363	NYAOGSHGFKABJZ-HSUXUTPPSA-N	190.199	-2.082	30	10	AAEE	
C[C@H](N)C#CC(=O)NC[C@H](O)CO	1889800066	RSHFHKMZNPHSJP-BQBZGAKWSA-N	186.211	-2.194	30	10	AAEE	
CO[C@H]1CNC[C@@](C#N)(NCCO)C1	1892676556	YUFQAPJCCLATRH-RKDXNWHRSA-N	199.254	-1.161	30	10	AAEE	
NCC#CC(=O)NCc1nnc(O)o1	1900407327	TUYVVJYAQSJMJI-UHFFFAOYSA-N	196.166	-1.647	30	10	AAEE	
C#C[C@]1(O)CCN(C(=N)N)C1	1921774842	SODLEUQJAOSVFA-ZETCQYMHSA-N	153.185	-1.050	30	10	AAEE	
CN=C(NC)N1CCOC[C@H](O)C1	1921793674	SKFBCEBUDXTCNJ-SSDOTTSWSA-N	187.243	-1.115	30	10	AAEE	
C#CCN(CCN)Cc1nnnn1C	1933476103	GAPMRTPMFJTKCZ-UHFFFAOYSA-N	194.242	-1.396	30	10	AAEE	
N[C@H]1C[C@H]1C(=O)NO	1953128765	QYAQAQALCHKPID-GBXIJSLDSA-N	116.120	-1.161	30	10	AAEE	
CN[C@H](C)C(=O)N(O)CC(=O)O	1953586493	OJSQSVOUQHVSKY-SCSAIBSYSA-N	176.172	-1.103	30	10	AAEE	
C[C@H](NC(=O)C#CCN)c1cnn[nH]1	1956690131	MYDFGBBAIZNWPP-LURJTMIESA-N	193.210	-1.056	30	10	AAEE	
C#CC#CCN1CCC(=O)NCC1=O	1957163779	YTIWTCKWYXJYLC-UHFFFAOYSA-N	190.202	-1.029	30	10	AAEE	
N/C(=N\O)c1cnc(N)nc1N	39307562	UXUQYKHFHNOFSY-UHFFFAOYSA-N	168.160	-1.265	30	10	AAEE	
CCNC(=O)[C@@H](C)N/C(N)=N/N	82955767	RXYSFVYGXGLEBL-SCSAIBSYSA-N	173.220	-1.711	30	10	AAEE	
C=CC[C@@H](N)C(=O)N[C@@H](C)C(N)=O	128259469	BGJQVQHRJPUUMA-NTSWFWBYSA-N	185.227	-1.120	30	10	AAEE	
O=C1C(CO)=C[C@H](O)[C@@H](O)[C@@H]1O	199284813	DEJZWTDEKQRWLD-UBKIQSJTSA-N	174.152	-2.430	30	10	AAEE	
C#CC(=O)NC[C@@]1(O)CCOC1	229690586	VLTQPBWOJNBUPN-QMMMGPOBSA-N	169.180	-1.113	30	10	AAEE	
CC[C@@]1(C)OC1(C(N)=O)C(N)=O	238272851	LNXHJNNSNNLNQG-ZCFIWIBFSA-N	172.184	-1.105	30	10	AAEE	
CCNNC(=N)N=C1NC(=O)C(=O)N1	238280791	ONMNNYOLEIIUKI-UHFFFAOYSA-N	198.186	-2.363	30	10	AAEE	
CN1CC[S@](=O)C[C@@H]1[C@H](N)C#N	260706980	KEFFXILAVVQKEW-QHMRUWFYSA-N	187.268	-1.100	30	10	AAEE	
O=C(O)/C(=N\O)c1no[nH]c1=O	307087690	RXULMYYCIQWJFH-DJWKRKHSSA-N	173.084	-1.374	30	10	AAEE	
C#CC(=O)N[C@@H]1COC[C@@H]1O	307658604	AOCKSNIVGRIZOA-RITPCOANSA-N	155.153	-1.505	30	10	AAEE	
C#CC[C@H](O)[C@@H](O)[C@@H](O)CO	307660257	TVVZIZVCIRZGHP-LYFYHCNISA-N	160.169	-1.915	30	10	AAEE	
C[C@H](O)[C@@H](O)[C@](O)(C=O)CO	307741938	SLWMPTXQUJSLKT-JKUQZMGJSA-N	164.157	-2.350	30	10	AAEE	
COC[C@H](O)[C@@H](O)C[C@H](C=O)OC	388453393	UPTQDHAOFNVZLB-CSMHCCOUSA-N	192.211	-1.041	30	10	AAEE	
C#CCNC[C@@H](O)c1nnn(C)n1	696047532	CZKWKDIDAHUETJ-ZCFIWIBFSA-N	181.199	-1.534	30	10	AAEE	
C[C@H](NCC#CCO)C(N)=O	717543428	JKQDUNZBEQLXHZ-LURJTMIESA-N	156.185	-1.555	30	10	AAEE	
C#CC[C@@H](O)CNC(=O)CN	717908973	MMTVZBFOOSPYJN-ZCFIWIBFSA-N	156.185	-1.555	30	10	AAEE	
OC[C@@H]1CCN(C[C]2NC#CN2)C1	885200101	VZPHOYMHJCMADT-MRVPVSSYSA-N	180.231	-1.099	30	10	AAEE	
C[C@@H](N)C(=O)N(C)C[C-]1C#CON1	885428475	RNFZBVRXNYPKFT-ZCFIWIBFSA-N	182.203	-1.180	30	10	AAEE	
CN1C#CN[C-]1[C@H](O)[C@@H]1CNCCO1	885850131	LKMHYSAAEQDNLT-JGVFFNPUSA-N	196.230	-1.721	30	10	AAEE	
CC[C@@H](NC(=O)[C@H](O)C=O)C(=O)O	1866087381	CRJJRUQFGJWFST-RFZPGFLSSA-N	189.167	-1.474	30	10	AAEE	
C=CC1(O)CN(C(=O)CNC)C1	1881280264	CLBUHPSYAWLZGE-UHFFFAOYSA-N	170.212	-1.035	30	10	AAEE	
C=C[C@H](O)CN1C[C@H](O)C[C@@H]1CN	1883344366	JDCRLGNRCRDTDR-HRDYMLBCSA-N	186.255	-1.073	30	10	AAEE	
C=C[C@@H](N)C(=O)NCC1(C(N)=O)CC1	1886066142	GVHNPUUNJIXIGX-ZCFIWIBFSA-N	197.238	-1.119	30	10	AAEE	
C[C@H](N)C#CC(=O)N[C@@H]1CCOC1=O	1889815844	CUULBPCITBHJAW-NKWVEPMBSA-N	196.206	-1.231	30	10	AAEE	
C=C1CN(C(=O)[C@H](N)CCC(N)=O)C1	1905563698	PKFCBUGWAWNTLA-SSDOTTSWSA-N	197.238	-1.022	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@@H](N)CO)C1	1917129033	OJQWOHCWYYPBBP-LURJTMIESA-N	184.195	-2.488	30	10	AAEE	
C#CC1(O)CN(C[C@@H]2OCC[C@H]2N)C1	1917136628	UBSGAZGLASTYEY-BDAKNGLRSA-N	196.250	-1.218	30	10	AAEE	
C=C1COC[C@@H]1NC(=O)[C@@H](N)CO	1918808539	IMUGTQKYUGMNCT-BQBZGAKWSA-N	186.211	-1.623	30	10	AAEE	
C#CCON[C@H]1COC[C@@H]1N	1930127942	QGIRGVQWLHYZEY-BQBZGAKWSA-N	156.185	-1.133	30	10	AAEE	
CN1C[C@@H](O)[C@H](NOCC#N)C1	1935076484	YJKBCAAHPLEJGK-RNFRBKRXSA-N	171.200	-1.294	30	10	AAEE	
C#C[C@@H](CO)NC(=O)CCCON	1935272592	JPPZTXOVGQANTF-ZETCQYMHSA-N	186.211	-1.233	30	10	AAEE	
CNCC#CCc1nn[nH]n1	1951985583	FBIRLZLZKVTNJV-UHFFFAOYSA-N	151.173	-1.035	30	10	AAEE	
N#C[C@@H]1C[C@@]1(N)c1nn[nH]n1	1953022411	UEPLIKZWSZUPFV-UCORVYFPSA-N	150.145	-1.103	30	10	AAEE	
NCC1CN(CC(=O)NO)C1	1953310375	OQUAFBWLLHFWPB-UHFFFAOYSA-N	159.189	-1.618	30	10	AAEE	
C#CC#CCNCC(=O)NC(N)=O	1954160937	IWEUKQJUHJHPSB-UHFFFAOYSA-N	179.179	-1.593	30	10	AAEE	
N#CCC(=O)N1CCNC[C@@H](O)C1	1954210741	DRXXJRSLZQPCOY-SSDOTTSWSA-N	183.211	-1.307	30	10	AAEE	
OCC[C@@H](O)[C@H](O)[C@@H](O)CS	34479757	MDKOYSRMBOGWQN-SRQIZXRXSA-N	182.241	-1.619	30	10	AAEE	
O=C(NO)[C@@H](O)[C@@H](O)C(=O)NO	34775646	MKAQBBFBVRZKIE-XIXRPRMCSA-N	180.116	-3.281	30	10	AAEE	
N/N=C(/N)N1CCC[C@@H]1C(N)=O	82955778	LJPSHKYENFVRNG-SCSAIBSYSA-N	171.204	-1.876	30	10	AAEE	
CONS(=O)(=O)CC#N	83918013	CSOKHNNAOAXBGO-UHFFFAOYSA-N	150.159	-1.009	30	10	AAEE	
NCCOCC(=O)NO	86435081	JINOXDZPHOBEOD-UHFFFAOYSA-N	134.135	-1.533	30	10	AAEE	
N/N=C1/OC[C@H](O)[C@@H](O)[C@H]1O	106381284	HRCRCVHPDLSXGU-YIXZDWOESA-N	162.145	-2.629	30	10	AAEE	
C[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)C=O	113913152	NTBYIQWZAVDRHA-DPYQTVNSSA-N	163.173	-2.385	30	10	AAEE	
O=C1C(O)=CO[C@H](CO)[C@@H]1O	145203651	CLDKGBMTBWSEPC-XINAWCOVSA-N	160.125	-1.293	30	10	AAEE	
C#CCNC(=O)Cn1ncccc1=O	161634310	CUPLJJYKRKPGLD-UHFFFAOYSA-N	191.190	-1.007	30	10	AAEE	
CC(=O)C1=C(O)[C@H](CN)NC1=O	217404651	AQKQVXMQIYJHJQ-BYPYZUCNSA-N	170.168	-1.155	30	10	AAEE	
S[C@@H]1CNN[C@H]2NCCCN21	307590266	BWUPNHASFMDFOP-PHDIDXHHSA-N	174.273	-1.071	30	10	AAEE	
N#CCO[C@@H](CN)C(=O)O	715400966	PRCMMKCGOJXZCE-BYPYZUCNSA-N	144.130	-1.062	30	10	AAEE	
OCC#CCNCC1(CO)COC1	717543422	JFOJMBZJMLUSSK-UHFFFAOYSA-N	185.223	-1.419	30	10	AAEE	
C=C[C@@H](CO)NS(=O)(=O)CCN	722250066	ZZSISCVNLGVJAC-LURJTMIESA-N	194.256	-1.589	30	10	AAEE	
C1#CN[C](CNN2CCOCC2)N1	885201786	GBNUCFCCIQZJLZ-UHFFFAOYSA-N	181.219	-1.576	30	10	AAEE	
OC[C@@H]1C[C@H](O)CN1C[C]1NC#CN1	885217000	GVHITTBMVYBTEW-YUMQZZPRSA-N	196.230	-1.985	30	10	AAEE	
NC[C@H](O)CN1CCN2C#CN[C-]2C1	885815076	ZRALUPTVHSHFGG-QMMMGPOBSA-N	195.246	-2.065	30	10	AAEE	
N#CCS[C@@H]1NN[C@@H]2NCNN21	953067816	PYTAQUKQBJDPSP-CRCLSJGQSA-N	186.244	-1.715	30	10	AAEE	
N#CCNC(=O)CCC(N)=O	1542735022	KZSQVXICAMBMOF-UHFFFAOYSA-N	155.157	-1.108	30	10	AAEE	
CC#CCC(=O)NC(CO)CO	1881642143	ZHZFJCMCJZVYND-UHFFFAOYSA-N	171.196	-1.131	30	10	AAEE	
C=C[C@]1(O)CCN(C[C@H](O)CO)C1	1883354771	HJCNUCDMFGAFDH-IUCAKERBSA-N	187.239	-1.038	30	10	AAEE	
C=C[C@H](N)C(=O)N1CC(O)(C(N)=O)C1	1886068343	XMTRSVQXUYYUFP-YFKPBYRVSA-N	199.210	-2.442	30	10	AAEE	
N=c1nc[nH]c(=NCCC#CCO)[nH]1	1892469494	HUXNLYZZEWVYRG-UHFFFAOYSA-N	193.210	-1.496	30	10	AAEE	
C#C[C@@H](CO)NC(=O)C12CC(N)(C1)C2	1929657082	GGEQINCDQNIPCA-WFRXLMHJSA-N	194.234	-1.022	30	10	AAEE	
C#CCOCCN1OC[C@H](N)C1=O	1930876979	NZNWDNKOUWXYKN-ZETCQYMHSA-N	184.195	-1.263	30	10	AAEE	
COC(=O)[C@@H](CN)OCC#CCO	1934391968	QQNPDXJMHAQEKL-SSDOTTSWSA-N	187.195	-1.501	30	10	AAEE	
C#CCN(CC#CCO)CCO	1934398286	YLVREFFWCLNFJV-UHFFFAOYSA-N	167.208	-1.090	30	10	AAEE	
C#CCC[C@H](N)C(=O)NCCN	1953473396	XMVFNHYOYGYKQZ-ZETCQYMHSA-N	169.228	-1.198	30	10	AAEE	
NC/C=C/C(=O)N(O)CC(=O)O	1953586283	LKPQALHVVVHWQQ-OWOJBTEDSA-N	174.156	-1.196	30	10	AAEE	
C#CCNC(=O)[C@H](N)c1cn(C)nn1	1955002821	YBYFMIKMCDTCKY-SSDOTTSWSA-N	193.210	-1.436	30	10	AAEE	
C=C(CN1CC(NC)(C(N)=O)C1)OC	1956833286	VVUFMNZYYSISOY-UHFFFAOYSA-N	199.254	-1.094	30	10	AAEE	
N#CC[C@@H](O)CON1C[C@H](N)CC1=O	2210102130	UICBEDGFBKDLDN-RNFRBKRXSA-N	199.210	-1.248	30	10	AAEE	
O=C[C@@H]1CO[C@H]2CNC[C@@H]2O1	2241259224	JNFQFUGSKQHLHU-VQVTYTSYSA-N	157.169	-1.059	30	10	AAEE	
O=C1[C@@H](P(=O)(O)O)C[C@H](O)N1O	13369277	CGWBGDOPBYWJKZ-HRFVKAFMSA-N	197.083	-1.527	30	10	AAEE	in-vitro
COC1=CC(=O)[C@H](O)[C@@](C)(O)[C@H]1O	33817254	CQQQJOUVFXTXRF-BIIVOSGPSA-N	188.179	-1.428	30	10	AAEE	
C=C[C@@](N)(CO)C(=O)O	34075407	YCXPVNXHGWYYDW-RXMQYKEDSA-N	131.131	-1.053	30	10	AAEE	
N/C(=N/O)N1CCS(=O)CC1	52834203	DQGPDMSGHAKMLY-UHFFFAOYSA-N	177.229	-1.245	30	10	AAEE	
O=C(NO)[C@H]1CNCCO1	69635432	NNHBNIJWACIHTC-SCSAIBSYSA-N	146.146	-1.520	30	10	AAEE	
Cc1nnc(/C(N)=N\N)n1C	75851595	QTSRQELVZSXCRF-UHFFFAOYSA-N	154.177	-1.297	30	10	AAEE	
C[C@@H](CC(N)=O)N/C(N)=N/N	164149582	JXAUDGIWBXNPJB-VKHMYHEASA-N	159.193	-1.972	30	10	AAEE	
CN1CCOC[C@@H]1C(=O)NO	200661062	QNBCKWIBXQNSQC-RXMQYKEDSA-N	160.173	-1.178	30	10	AAEE	
NC(N)=N/C(N)=N/C[C@@H](O)CO	215814878	CZDQCCXGPLNKCX-GSVOUGTGSA-N	175.192	-3.072	30	10	AAEE	
N/N=C(\N)N1CCC[C@H]2C(=O)NC[C@@H]21	232290675	YUIGMCSZBSGGFW-RITPCOANSA-N	197.242	-1.615	30	10	AAEE	
C[C@H](O)[C@H](/N=C/[C@@H](O)CO)C(=O)O	238480828	KGPZYSPOBQZCOR-NQXKFPFMSA-N	191.183	-1.756	30	10	AAEE	
N#CCC[C@@H](NC(N)=O)C(N)=O	238596174	MFKOTJJRLAGIJK-SCSAIBSYSA-N	170.172	-1.188	30	10	AAEE	
N#CCNS(=O)(=O)c1ncn[nH]1	306148243	CAYAUIDAFJODBJ-UHFFFAOYSA-N	187.184	-1.393	30	10	AAEE	
C#CCN1C[C@@H](O)[C@H](CO)C1	306466069	KHEPWULAZWEHRI-JGVFFNPUSA-N	155.197	-1.095	30	10	AAEE	
O=C[C@H](O)[C@H](O)[C@H]1OCOC[C@@H]1O	307689046	GDIOCYZSEMXQHO-AXMZGBSTSA-N	192.167	-2.359	30	10	AAEE	
C#CC[C@@H](N[C@H](C)C(N)=O)C(N)=O	308259288	MPGSGCIAPSTTMK-PHDIDXHHSA-N	183.211	-1.673	30	10	AAEE	
CC/N=C(/NN)N[C@@H](CC)C(N)=O	379239945	WCEOEUONBHGERF-YFKPBYRVSA-N	187.247	-1.321	30	10	AAEE	
Cn1nnc(C(=O)NO)n1	606243195	IBWGDHIIKJYDNR-UHFFFAOYSA-N	143.106	-1.671	30	10	AAEE	
C#CC(=O)N(C)[C@H]1COC[C@H]1O	708557751	AIASXDPILLACBI-NKWVEPMBSA-N	169.180	-1.162	30	10	AAEE	
Cc1nnc(C#CC2(O)CNC2)n1C	719599549	QJHXHWRNOJGBTL-UHFFFAOYSA-N	192.222	-1.191	30	10	AAEE	
C#CCN(C)C(=O)[C@@H]1CC(=O)N1	834320292	ICGBWIGVFYFSFG-LURJTMIESA-N	166.180	-1.034	30	10	AAEE	
C[C@H](CN)[C@H](O)[C-]1NC#CN1C	885310377	YXSXGYBBHVDBOS-RQJHMYQMSA-N	168.220	-1.115	30	10	AAEE	
C#CCOC(=O)[C-]1N[N+](C)=C=C1N	885365652	BTRYHXISSWNWKL-UHFFFAOYSA-N	179.179	-1.632	30	10	AAEE	
N=c1nn[nH]n1CCN1C#CNN1	885374939	XMKFCBURYCIOFV-UHFFFAOYSA-N	180.175	-2.671	30	10	AAEE	
OCC1=C(N2CC[C@H](O)C2)NC#CN1	885753115	JDQPTVCVRWDIDB-ZETCQYMHSA-N	195.222	-1.674	30	10	AAEE	
O=C1NC(=N[C@H]2C[C@@H]2F)NC1=O	1881102933	FABYMOHJHHQQFS-HRFVKAFMSA-N	171.131	-1.301	30	10	AAEE	
N#CCC1CN(C[C@@H](N)C(N)=O)C1	1882695452	ILULOCPWMNLUQV-SSDOTTSWSA-N	182.227	-1.356	30	10	AAEE	
C[C@]1(C(=O)NCC#CC(=O)O)CCN1	1912920214	JDBCRJXKJCPFAB-SECBINFHSA-N	196.206	-1.057	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@H](C)CN)C1	1917125292	VLQNLJNHIQNLTF-SSDOTTSWSA-N	182.223	-1.212	30	10	AAEE	
N#CCONC(=O)COCCN	1930369543	JJWIVSOUWJJFNL-UHFFFAOYSA-N	173.172	-1.467	30	10	AAEE	
C#CCOCCNCC(=O)NC	1930873753	GQOBOSQLABLVQA-UHFFFAOYSA-N	170.212	-1.028	30	10	AAEE	
C[C@@H](ON)C(=O)N(O)CC(=O)O	1953596778	DXMMNTYXPXKRBD-GSVOUGTGSA-N	178.144	-1.432	30	10	AAEE	
C#CC1CN(C(=O)[C@@H](N)[C@H](C)O)C1	1954254607	KSQSWIBGMVJSSJ-XPUUQOCRSA-N	182.223	-1.214	30	10	AAEE	
N#CCONC(=O)[C@H](N)C1COC1	1954531646	FVBKCIVYLJLQFP-ZCFIWIBFSA-N	185.183	-1.469	30	10	AAEE	
C#CCC(=O)N1C[C@H]2C[C@H]1[C@H](O)[C@H]2O	1955548470	ISNARVAUCCMCNV-KKHAAJSZSA-N	195.218	-1.038	30	10	AAEE	
C#CC#CCNC(=O)[C@H]1C[C@H](O)CN1	1957140390	LVZPEQMTLGPULR-DTWKUNHWSA-N	192.218	-1.538	30	10	AAEE	
N=c1nnc(OCCC#CCN)n[nH]1	2209555277	BHGKHOBJGGUJFC-UHFFFAOYSA-N	194.198	-1.590	30	10	AAEE	
O=C1NCCN(C[C@H]2CO2)C1=O	2297008501	JZHNOZPAXGLWDA-YFKPBYRVSA-N	170.168	-1.656	30	10	AAEE	
COC[C@@H](N)C(=O)NCCC#N	88002614	VWKGDZWUNFQDQO-ZCFIWIBFSA-N	171.200	-1.010	30	10	AAEE	
CC1=C[C@@H](O)[C@@H](O)[C@@H](O)C1=O	138123720	YNPFEYUTCGDFDD-QXRNQMCJSA-N	158.153	-1.402	30	10	AAEE	
C#CCN(C)C(=O)[C@@H](N)C(=O)OCC	160123877	OMLLISMLIULSLR-SSDOTTSWSA-N	198.222	-1.032	30	10	AAEE	
CNC(=O)[C@@H]1CCCN(/C(N)=N/N)C1	232290614	HFDKQKHFJVOVAA-ZCFIWIBFSA-N	199.258	-1.367	30	10	AAEE	
N#C[C@H]1CS(=O)(=O)CC(=O)N1	261137109	NJDUEWGTMNHTAK-BYPYZUCNSA-N	174.181	-1.577	30	10	AAEE	
C[C@@H]1N[C@H](CC(=O)NO)[C@@H](O)[C@H]1O	306554729	LLQUDXMYZDROOP-VYFZPWGTSA-N	190.199	-2.036	30	10	AAEE	
CN(O)C(=O)[C@H]1C[C@@H](O)CN1	307022644	FHQGQENLAZYNLF-RFZPGFLSSA-N	160.173	-1.443	30	10	AAEE	
N#C[C@@H]1CN2CCN1C[C@H]2C(=O)O	307130505	RLETVEQHKLCFCQ-RQJHMYQMSA-N	181.195	-1.037	30	10	AAEE	
O=C[C@H](F)[C@H](O)[C@@H](F)[C@H](O)CO	307898641	DXXFPIUBJOGVFV-FSIIMWSLSA-N	184.138	-1.424	30	10	AAEE	
COCC(=O)N[C@H](C)C(=O)NO	308004235	DSLSEGZTKJOOJW-SCSAIBSYSA-N	176.172	-1.357	30	10	AAEE	
C#C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=C	308024548	WIZUKANLWZUSQK-XAMCCFCMSA-N	172.180	-1.751	30	10	AAEE	
C#CCONCC(=O)NCCOC	308482989	NYHYCVCICKLXFN-UHFFFAOYSA-N	186.211	-1.097	30	10	AAEE	
C#C[C@]1(O)CCN(CC[C@@H](O)CN)C1	708107453	UOJPXGYUEYBBPX-ZJUUUORDSA-N	198.266	-1.234	30	10	AAEE	
CN(C)CCNC(=O)C#CCN	717447344	AQAQQQANRFFOFW-UHFFFAOYSA-N	169.228	-1.374	30	10	AAEE	
NCC#CC(=O)N[C@]12COC[C@@H]1C2	717573003	BTWFGAOWXAOVJK-IONNQARKSA-N	180.207	-1.146	30	10	AAEE	
C#CC[C@H](CO)NC[C@@H](O)CO	717841485	PZWBBWCKGJRHAO-HTQZYQBOSA-N	173.212	-1.687	30	10	AAEE	
C#C[C@@H](CO)NC[C@@](C)(O)C(=O)O	718165162	OKALGRHOHPTYFC-POYBYMJQSA-N	187.195	-1.594	30	10	AAEE	
CO[C@H]1C[C@@H]1C(=O)C1=C=[N+](C)NN1	885390197	YCSJMVRJUAPUKT-FSPLSTOPSA-N	182.203	-1.191	30	10	AAEE	
C#C[C@@H](CO)NC1CS(=O)(=O)C1	885543234	WPPZMFMYUSQGOK-LURJTMIESA-N	189.236	-1.633	30	10	AAEE	
N=C=C1NC#CN1CC1=C=S=NN1	885573285	USHLDYFDTWCZLS-UHFFFAOYSA-N	191.219	-1.031	30	10	AAEE	
OCC1=N[C-](N2CCOCC2)NC#C1	885753174	RRFWNNTULUZZGZ-UHFFFAOYSA-N	194.214	-1.237	30	10	AAEE	
N#CCN1C[C@H](O)C[C@@H]1CN	1880253568	JQPNRTNUEUSDII-RNFRBKRXSA-N	155.201	-1.096	30	10	AAEE	
O=CCN1CCC1(CO)CO	1880407108	ICGSAYXEWHQOTK-UHFFFAOYSA-N	159.185	-1.386	30	10	AAEE	
C#CCNC(=O)CCNCCN	1881084876	XOURZRLYTZEXGL-UHFFFAOYSA-N	169.228	-1.326	30	10	AAEE	
C#CC1(O)CN([C@H]2CCONC2)C1	1883684841	AUQLVNQQEMEKNU-QMMMGPOBSA-N	182.223	-1.040	30	10	AAEE	
NCC#CCNC(=O)Cn1cnnc1	1884826375	AUQVCHNNIDYQTP-UHFFFAOYSA-N	193.210	-1.644	30	10	AAEE	
C#CCN[C@]1(C(=O)O)CC(=O)N(C)C1	1887643113	YBVKFZOFFISFCC-SECBINFHSA-N	196.206	-1.105	30	10	AAEE	
Cn1nnc(C#CCOC2CNC2)n1	1929068335	IJKMOAXCKMQOPE-UHFFFAOYSA-N	193.210	-1.450	30	10	AAEE	
C#C[C@@H](NC)C1(O)CS(=O)(=O)C1	1929302268	NURFXVNXXOFICC-ZCFIWIBFSA-N	189.236	-1.633	30	10	AAEE	
C#C[C@@H](NC)C1(O)COC1	1929308197	XVBBFTARLNWGCS-ZCFIWIBFSA-N	141.170	-1.031	30	10	AAEE	
C#CC(=O)N[C@@H](C)CS(N)(=O)=O	1932516611	KAZMDGXFPFAOBG-YFKPBYRVSA-N	190.224	-1.587	30	10	AAEE	
C#CCN(C)C[C@]1(O)CNC[C@@H]1O	1935272494	RSGAUOQIWIYADK-DTWKUNHWSA-N	184.239	-1.753	30	10	AAEE	
C[C@H](C#N)CNC(=O)[C@H](N)[C@@H](C)O	1954249398	AZJVRROPDWCMRN-FSDSQADBSA-N	185.227	-1.030	30	10	AAEE	
C=C[C@@H](CO)NC(=O)[C@H](N)[C@@H](C)O	1954259177	PWACZTRFOJMLOY-DSYKOEDSSA-N	188.227	-1.642	30	10	AAEE	
C#CC[C@H](N)C(=O)NC1(C(N)=O)CC1	1955423450	LQPUOAQXUZSPLL-LURJTMIESA-N	195.222	-1.529	30	10	AAEE	
CC#C[C@H](N)[C@@H](O)c1nnn(C)n1	2209121093	GJJWMCQDHRABIJ-NTSWFWBYSA-N	181.199	-1.406	30	10	AAEE	
CN(C)S(=O)(=O)N=C(N)N	13808029	UPXMQEXZZJHPFK-UHFFFAOYSA-N	166.206	-1.934	30	10	AAEE	
C[C@H](CO)NC/C(N)=N/O	70605368	KZTORIJVHFZKEN-SCSAIBSYSA-N	147.178	-1.297	30	10	AAEE	
C#CCN1CCNC[C@@H]1C(N)=O	84024404	JHSWDJWRVRYFNZ-SSDOTTSWSA-N	167.212	-1.621	30	10	AAEE	
C[C@H](CNC[C@@H](O)CO)/C(N)=N/O	85249653	PJPSQOXADZGDHV-PHDIDXHHSA-N	191.231	-1.688	30	10	AAEE	
O=C1C(O)=C[C@H](CO)O[C@H]1O	100103759	AQIPVFCUWIHXMY-AWFVSMACSA-N	160.125	-1.293	30	10	AAEE	
C=C1C(=O)N2C[C@@H](O)C[C@H]2[C@@H]1O	209484773	DUZKGMZNMOSZKA-LYFYHCNISA-N	169.180	-1.121	30	10	AAEE	
NC(=O)C(=O)NCCCCC=O	238619223	QEVGAWJRYFITMN-UHFFFAOYSA-N	172.184	-1.043	30	10	AAEE	
C#C[C@]1(O)[C@H](CO)O[C@@H](OC)[C@H]1O	306928235	XIQBRXSLCKCGAM-OSMVPFSASA-N	188.179	-1.925	30	10	AAEE	
C[C@H](O)[C@H]1OCO[C@H]1[C@H](O)C=O	307019093	UTKQFBYRGWOKLX-WNJXEPBRSA-N	176.168	-1.332	30	10	AAEE	
CN1CCN(C(=O)CO)C[C@H]1C#N	307517160	WYMAWLXENWJCSH-SSDOTTSWSA-N	183.211	-1.355	30	10	AAEE	
N/C(=N\O)N[C@@H]1CCNC(=O)CC1	307529496	LVLPSQJNTSSKGQ-YFKPBYRVSA-N	186.215	-1.051	30	10	AAEE	
C#CCNC[C@H](C)S(N)(=O)=O	307661262	UYCBCNWNVKHFDW-LURJTMIESA-N	176.241	-1.114	30	10	AAEE	
C#CCNC(=O)CONC(N)=O	308084499	MIRQMEFSHCUWFF-UHFFFAOYSA-N	171.156	-1.664	30	10	AAEE	
C=C[C@H](O)[C@@H](O)C(C)(CO)CO	379311280	JIRQEKJYCKQXNM-NKWVEPMBSA-N	176.212	-1.115	30	10	AAEE	
CN1NN=C=C1C#CCO	642815932	WWEYPODQWSPHTI-UHFFFAOYSA-N	137.142	-1.099	30	10	AAEE	
C#CC[C@H](N)[C@@H](O)[C-]1C#CN(C)N1	642821485	RCVYXPXDYJEOFQ-IONNQARKSA-N	178.215	-1.359	30	10	AAEE	
C=CC[C@@H](CO)NC1=NC[C@@H](O)CN1	692028217	DGYASGQWSJNTNQ-ZETCQYMHSA-N	199.254	-1.167	30	10	AAEE	
Cn1nnc(C=NOCC(=O)O)n1	696800756	PSARNKBYHVUNPP-UHFFFAOYSA-N	185.143	-1.355	30	10	AAEE	
C#CCC(=O)N1CC(O)(C(=O)O)C1	706445831	YFTRFNSFXKYREJ-UHFFFAOYSA-N	183.163	-1.332	30	10	AAEE	
O[C@H]1CNCCN(C[C]2C#CNN2)C1	885216163	PCDVTIQTJMDBDV-VIFPVBQESA-N	195.246	-2.147	30	10	AAEE	
CO[C@@H](C)C(=O)C1=C=[N+](C)NN1	885306144	YSWNYMAYBGGYTE-YFKPBYRVSA-N	170.192	-1.191	30	10	AAEE	
O[C@@H]1CN([C-]2NC#CS2)C[C@H]1O	885496107	TXJIDXSSFYBSMX-PHDIDXHHSA-N	185.228	-1.274	30	10	AAEE	
C#CC(=O)NCC1=C=C(C(=O)O)NO1	885663488	CSXLZWMSSZUBBA-UHFFFAOYSA-N	194.146	-1.278	30	10	AAEE	
C[N+]1=C=C(C(=O)[C@@H]2CCCNC2)NN1	885687389	BHLXLJJOIZRYJX-SSDOTTSWSA-N	195.246	-1.226	30	10	AAEE	
C#CCNC(=O)[C@H]1CN(C)C(=O)CN1	885757284	BDCWFTDDYCPSLV-SSDOTTSWSA-N	195.222	-1.834	30	10	AAEE	
CN1C#CN[C-]1N(C)[C@@H]1COC[C@H]1O	885851273	KYJLSIWXXINODZ-HTQZYQBOSA-N	196.230	-1.422	30	10	AAEE	
CC(=O)NCCNC(=O)[C@H](O)C=O	1866091670	HELUPPMPMTXAIP-ZCFIWIBFSA-N	188.183	-2.202	30	10	AAEE	
C[C@@H](C#N)CNC(=O)[C@H](O)CN	1880591227	RVBZNKSDJIQJID-NTSWFWBYSA-N	171.200	-1.418	30	10	AAEE	
N[C@@H]1CCN(CC#CCO)C(=O)C1	1882708907	PCYPTVIMWKKVSU-MRVPVSSYSA-N	182.223	-1.068	30	10	AAEE	
COCC1(NCC#CCO)COC1	1882929930	KEKMIMYGXULDID-UHFFFAOYSA-N	185.223	-1.013	30	10	AAEE	
C#C[C@H]1CCN1C(=O)[C@@H](N)CCO	1883256852	ZPSAQBWACMZDNL-YUMQZZPRSA-N	182.223	-1.070	30	10	AAEE	
N#C[C@@H](NCCO)[C@@H]1CNCCO1	1883932763	YRHPPCMOZUEFFQ-SFYZADRCSA-N	185.227	-1.551	30	10	AAEE	
C#CC1(O[C@H](CN)C(=O)OC)COC1	1884774913	KTYLPWLTGZAKOY-SSDOTTSWSA-N	199.206	-1.095	30	10	AAEE	
CN1C[C@H](N)[C@@H](OC[C@@H](O)CC#N)C1	1903857074	YOXAOOZJBRETLT-CIUDSAMLSA-N	199.254	-1.081	30	10	AAEE	
CN=C(NC1CC1)N1C[C@H](O)[C@H](O)C1	1924008963	KQXNQGFARZRRRY-OCAPTIKFSA-N	199.254	-1.238	30	10	AAEE	
N#CCONC(=O)[C@H]1C[C@H](O)CN1	1930369894	NIJIARXVYDWNAC-NTSWFWBYSA-N	185.183	-1.719	30	10	AAEE	
C#CCN(C)C[C@H](N)CO	1931769900	YYSGMRDWVVXQMP-ZETCQYMHSA-N	142.202	-1.129	30	10	AAEE	
C#CCNS(=O)(=O)C[C@@H](C)N	1932504597	MVJVKADDAUXSPN-ZCFIWIBFSA-N	176.241	-1.114	30	10	AAEE	
N#C[C@@H]1CCN[C@H]1[C@@H](O)CO	1953048886	IHWOXBUIJLRRKY-LYFYHCNISA-N	156.185	-1.159	30	10	AAEE	
C#CCOC(=O)N1CC(O)(CO)C1	1954057420	SSLBFRNZZXSSHO-UHFFFAOYSA-N	185.179	-1.205	30	10	AAEE	
C=C[C@@H](CO)NC(=O)[C@H](N)[C@H](C)O	1954259179	PWACZTRFOJMLOY-LYFYHCNISA-N	188.227	-1.642	30	10	AAEE	
C#CCNC(=O)[C@@]12CNC[C@H]1COC2	1955582882	JZCHMLTXMGRGPZ-WCBMZHEXSA-N	194.234	-1.028	30	10	AAEE	
C#C[C@@H](CO)NC(=O)CN1CC(N)C1	1956730619	BMDJDKJZGCSFNI-QMMMGPOBSA-N	197.238	-2.260	30	10	AAEE	
C#C[C@@H](CO)NC(=O)C1(CO)CNC1	1956813491	ABIVZBCDEPRFBU-ZETCQYMHSA-N	198.222	-2.321	30	10	AAEE	
C=C(CN)CN(C)[C@H]1CC(=O)NC1=O	1956859689	YVXJJOATTFAKIZ-ZETCQYMHSA-N	197.238	-1.152	30	10	AAEE	
C#CC(CO)(CO)NC(=NC)NC	2242276037	DBSBPKFENPYRLT-UHFFFAOYSA-N	185.227	-1.862	30	10	AAEE	
O=CCS(=O)(=O)CC=O	39255152	WAQXSSXMCPGQBD-UHFFFAOYSA-N	150.155	-1.201	30	10	AAEE	
C#CC[C@H](O)[C@H](O)CO	80494574	VOUGUJGKACFJSQ-NTSWFWBYSA-N	130.143	-1.276	30	10	AAEE	
N#CCNCC(=O)N1CCNCC1	82635294	UBLZPGHEFMYNCL-UHFFFAOYSA-N	182.227	-1.469	30	10	AAEE	
CO[C@H]1O[C@H](CO)C(=O)C(O)=C1N	103558902	PGPWSSLGKKKBAR-NFNCENRGSA-N	189.167	-1.353	30	10	AAEE	
CC#C[C@@H](O)[C@H](N)CO	104585852	JQIZEDJANLEVDD-PHDIDXHHSA-N	129.159	-1.310	30	10	AAEE	
NC(N)=N[C@H](Cc1cnc[nH]1)C(=O)O	196534810	HZLZMXYBDRVYRP-RXMQYKEDSA-N	197.198	-1.321	30	10	AAEE	
C#CCNCc1nc(C(N)=O)no1	227226125	GIMHVUAKOXEYTD-UHFFFAOYSA-N	180.167	-1.109	30	10	AAEE	
COC(=O)[C@@](C#N)(NC=O)OC	238389581	PISCZQBFBZOVNV-LURJTMIESA-N	172.140	-1.228	30	10	AAEE	
C=CCN1CC(=O)N[C@@H](CO)C1	259401757	XTXXBRQGGLCLAE-SSDOTTSWSA-N	170.212	-1.035	30	10	AAEE	
N#C[C@H]1NC(=O)CO[C@H]1C(=O)O	260758414	MQJNYBZPURTUQJ-NQXXGFSBSA-N	170.124	-1.522	30	10	AAEE	
C=C[C@@H]([C@@H](C)O)n1[nH]c(=O)n(C)c1=O	306231416	BYIKFMWGRLCQAO-RITPCOANSA-N	199.210	-1.017	30	10	AAEE	
O=C[C@H](O)[C@@H](O)[C@@H](O)COC1CC1	379347978	IUFOMFLBVFXDSO-BIIVOSGPSA-N	190.195	-1.553	30	10	AAEE	
C=C[C@@H](O)C(=O)NC[C@](C)(O)CO	614299889	VZJISSQKYXYTSP-SVRRBLITSA-N	189.211	-1.607	30	10	AAEE	
N=C1NN/C(=C2\C#CC(=O)NN2)O1	642833751	BQVMGIFWKNQNIB-HYXAFXHYSA-N	179.139	-2.148	30	10	AAEE	
O=C[C@@H](O)[C@H]1CCS(=O)(=O)C1	716083082	OSKSUGIAKFBJDW-NTSWFWBYSA-N	178.209	-1.019	30	10	AAEE	
C#C[C@H](CO)NC[C@H](C)C(N)=O	718160532	GMYZZOABIQOMON-NKWVEPMBSA-N	170.212	-1.309	30	10	AAEE	
C#C[C@H](CO)NC(=O)Cn1cncn1	718193788	PVCCXEGXORMQLI-SSDOTTSWSA-N	194.194	-1.612	30	10	AAEE	
[C]1=NC(N2CCCN2)=C2C#CN[C-]2N1	885202512	FMFRODAZPHKQKS-UHFFFAOYSA-N	187.206	-1.030	30	10	AAEE	
CN1N=C=C(CNC(=O)CC#N)N1	885367372	RWYHJYIORFAMEW-UHFFFAOYSA-N	179.183	-1.065	30	10	AAEE	
C#CCN1NN=C2C(=C=NN2C)C1=O	885535295	MKSCMZMHHGRKGS-UHFFFAOYSA-N	189.178	-1.264	30	10	AAEE	
C#CCOC1(C2=C=NNN2C)CNC1	885593780	RRWNXIFGBGJEPN-UHFFFAOYSA-N	192.222	-1.103	30	10	AAEE	
CC1=C(N2C[C@@H](O)[C@H](O)C2)NNC#C1	885756126	AWDVUYAVXLXNAQ-HTQZYQBOSA-N	195.222	-1.676	30	10	AAEE	
C=C(F)CNC(=O)[C@@H](O)CN	1880294984	ZYJPWVXMGUJZEL-YFKPBYRVSA-N	162.164	-1.095	30	10	AAEE	
C#CCNS(=O)(=O)c1nc[nH]n1	1880793720	HQTYVXPSASAIPG-UHFFFAOYSA-N	186.196	-1.284	30	10	AAEE	
C=C[C@@H](NC(=O)CNO)C(=O)O	1880958801	OSSUULLICGMTBK-SCSAIBSYSA-N	174.156	-1.279	30	10	AAEE	
CN=C(NN)N[C@@H]1COC[C@H]1OC	1881953643	BMACMVLNOJBYQR-PHDIDXHHSA-N	188.231	-1.561	30	10	AAEE	
CN(CC=O)CC(CO)(CO)CO	1882225649	DIVNDJMNMDGLOB-UHFFFAOYSA-N	191.227	-1.920	30	10	AAEE	
C#CCONC(=O)[C@H]1C[C@@H](O)CCN1	1884889099	IZKCTINSTRGTCP-JGVFFNPUSA-N	198.222	-1.220	30	10	AAEE	
C=C[C@H](N)C(=O)NCCc1nn[nH]n1	1886054003	YTZHLWDAGYLPBJ-YFKPBYRVSA-N	196.214	-1.628	30	10	AAEE	
CN(CCC#N)C(=O)[C@@H](N)CO	1931764607	IGRMVPLTRSVWII-LURJTMIESA-N	171.200	-1.322	30	10	AAEE	
N#CCNC(=O)[C@@H]1CNC[C@@H](O)C1	1934302661	JLWXSFZLIAZBRY-BQBZGAKWSA-N	183.211	-1.403	30	10	AAEE	
N#CCONC(=O)[C@H]1C[C@@H]1N	1953225714	LVIAFHJVUDTNMX-WHFBIAKZSA-N	155.157	-1.095	30	10	AAEE	
CN1C[C@@H](NCCC#N)C(=O)N1	1953734784	DGQMGGSTNVTUKC-ZCFIWIBFSA-N	168.200	-1.165	30	10	AAEE	
C#C[C@H](CO)NC(=O)CNCCO	1953939922	PBOSVWXFLPURRE-SSDOTTSWSA-N	186.211	-2.321	30	10	AAEE	
N#CCNC(=O)C(=O)N[C@@H]1C[C@H]1CO	1955085615	GVKZWSKGDKPESO-NTSWFWBYSA-N	197.194	-1.877	30	10	AAEE	
C=C1C[C@@H]1CNC(=O)[C@H](N)CC(N)=O	1955307828	JUIYWYQAJFLOJX-RNFRBKRXSA-N	197.238	-1.119	30	10	AAEE	
C#C[C@]1(O)CCN(CC[C@@H](N)CO)C1	1955337328	ZZCLVRCXMGAAGJ-ZJUUUORDSA-N	198.266	-1.234	30	10	AAEE	
C#CCN1CCN(C[C@H](O)CO)C1=O	1956411471	BKPXOSHYCRPRKC-QMMMGPOBSA-N	198.222	-1.290	30	10	AAEE	
O=C[C@@H](O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O	4097114	UYUXSRADSPPKRZ-MGCNEYSASA-N	176.124	-2.807	30	10	AAEE	in-vitro
N#CCC(=O)NCCN1CCNCC1	19852296	VRDUWROWVBJVMU-UHFFFAOYSA-N	196.254	-1.079	30	10	AAEE	
CN1CCN(N/C(N)=N\C(=N)N)CC1	39929475	VXWLJYWFOWQXJG-UHFFFAOYSA-N	199.262	-2.053	30	10	AAEE	
C=C1C(=O)O[C@@H](CO)[C@@H]1O	64540966	RNUGQFFJSUCZFK-CRCLSJGQSA-N	144.126	-1.179	30	10	AAEE	
C#CC(=O)N[C@H]1COC[C@H]1C(=O)O	85352773	IFEUSAVGPZTVPV-RITPCOANSA-N	183.163	-1.165	30	10	AAEE	
O=C1[C@@H](O)[C@@H](O)C(=O)N1O	112989253	PVNPCKZXHIENGU-XIXRPRMCSA-N	147.086	-2.534	30	10	AAEE	
O=CCO[C@H](O)CO	113419799	OIEIKVCEXBMETK-BYPYZUCNSA-N	120.104	-1.487	30	10	AAEE	
O=C[C@@H]1CC(=O)NC(=S)N1	209380595	DGMGHONUDCYVST-VKHMYHEASA-N	158.182	-1.052	30	10	AAEE	
C#C[C@@H](CC)NC[C@@H](O)C(N)=O	228681865	SZWVHESDNUVWJZ-NKWVEPMBSA-N	170.212	-1.166	30	10	AAEE	
C[C@H](N[C@@H]1CNC(=O)C1)/C(N)=N/O	229155492	SWOAYBGDQFTXFT-WHFBIAKZSA-N	186.215	-1.401	30	10	AAEE	
O=S1(=O)NCCN1C[C@@H]1CO1	306262470	YPKOSLPFDIHFQM-RXMQYKEDSA-N	178.213	-1.465	30	10	AAEE	
O=C[C@@H]1N[C@H]2CNN[C@H]2S1	307142352	JLXSTFFUYJBNFI-LMVFSUKVSA-N	159.214	-1.350	30	10	AAEE	
CC#CC(=O)NC[C@@H](O)CN	307255791	ZWIOUDNGKPEFEY-LURJTMIESA-N	156.185	-1.555	30	10	AAEE	
COC[C@H](O)C(=O)NCC#N	307703332	RAQATJCTXSEERC-YFKPBYRVSA-N	158.157	-1.367	30	10	AAEE	
C=CC[C@@H](CO)N[C@@H](CN)C(=O)O	321213299	JCRIXXFDSYXGRS-BQBZGAKWSA-N	188.227	-1.075	30	10	AAEE	
CNN=C[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O	379349066	NGMZGOPONIGGIR-AXMZGBSTSA-N	192.215	-2.345	30	10	AAEE	
N#CCNC(=O)C#CCN	717426963	IYKYCUQHHVRSSU-UHFFFAOYSA-N	137.142	-1.412	30	10	AAEE	
C=C[C@H](CO)NC[C@@H](O)CC(=O)O	717514992	HUHFGDBCVGPHQE-RQJHMYQMSA-N	189.211	-1.042	30	10	AAEE	
CC#CC[C@H](CO)NC[C@@H](N)C(N)=O	717829009	HAORLYXMWMDWPB-HTQZYQBOSA-N	199.254	-1.837	30	10	AAEE	
N[C@@H]1CCN(C(=O)C[C-]2C#CON2)C1	725469538	ALMCGHPEEYELQZ-SSDOTTSWSA-N	194.214	-1.036	30	10	AAEE	
C#C[C@@](C)(N)C1=C=[N+](C)NN1	885238431	MUKUJUUFCCYBCI-SSDOTTSWSA-N	151.193	-1.444	30	10	AAEE	
C#C[C@H](C)OC(=O)[C@H]1CC(=O)NN1	885405374	WGVRXNBMJJDVLU-NTSWFWBYSA-N	182.179	-1.056	30	10	AAEE	
CN(CC=O)C(=O)C1=C=S=NN1	885471167	UOSBGOTVYRKRIH-UHFFFAOYSA-N	185.208	-1.287	30	10	AAEE	
C[N+]1=C=C(C(=O)[C@]2(N)CCOC2)NN1	885802730	FNIJNRSFGARRDN-QMMMGPOBSA-N	197.218	-2.108	30	10	AAEE	
C=C(CO)C(=O)NCc1nnn(C)n1	1634561014	USGUWWVTANPGJS-UHFFFAOYSA-N	197.198	-1.625	30	10	AAEE	
C#CCN(C)C1CN(CC(N)=O)C1	1883107687	YGVMPFZNPRQOFP-UHFFFAOYSA-N	181.239	-1.279	30	10	AAEE	
C[C@@H](N)C#CC(=O)Nn1cnnc1	1889835571	JPEBKXBYTRALNT-ZCFIWIBFSA-N	179.183	-1.301	30	10	AAEE	
CN=C(NN)NCC[C@@H]1CCNC1=O	1892876431	KPMLYYGNOFZPAL-LURJTMIESA-N	199.258	-1.449	30	10	AAEE	
OCCNN=Cc1c[nH]nn1	1923791319	RXYJXHFRWTUCOY-UHFFFAOYSA-N	155.161	-1.280	30	10	AAEE	
CN(C)CCN[C@@]1(C#N)COC[C@H]1N	1930131104	NLQMYEWYLDOVOZ-BDAKNGLRSA-N	198.270	-1.243	30	10	AAEE	
OCC1(O)CN(C[C@H]2CO2)C1	1953326580	POBHXBXZAIWVEE-LURJTMIESA-N	159.185	-1.576	30	10	AAEE	
Cn1nnnc1C#CC1(F)CNC1	1954084972	UYJNGWLDNZTOPW-UHFFFAOYSA-N	181.174	-1.127	30	10	AAEE	
N#CCNC(=O)C(=O)N[C@@H]1CC[C@@H]1N	1957285786	QTDIPEUHUHQBSW-NTSWFWBYSA-N	196.210	-1.768	30	10	AAEE	
C=CCS(=O)(=O)[C@@H](CN)C(=O)O	2241445865	FNKXNSQVAVFGFS-YFKPBYRVSA-N	193.224	-1.001	30	10	AAEE	
C#CC[C@H](N)C(=O)N[C@@H]1CCOC1=O	2241866542	MBTVQIGJYCRCDG-NKWVEPMBSA-N	196.206	-1.231	30	10	AAEE	
N#CCS(=O)(=O)NN	83918220	GDJMPXGVWBXXIW-UHFFFAOYSA-N	135.148	-1.697	30	10	AAEE	
N[C@@H]1NNC(=O)[C@@H]1[N+](=O)[O-]	100182222	SLJOIJUENOSRON-JCYAYHJZSA-N	146.106	-2.449	30	10	AAEE	
O=C1C=C(CO)C(=O)C=C1CO	137732943	ZRBSZRLJIIQGKH-UHFFFAOYSA-N	168.148	-1.024	30	10	AAEE	
CCN/C(=N\N)NCCc1ncn[nH]1	165453089	ORDGPQLEQZPKEP-UHFFFAOYSA-N	197.246	-1.224	30	10	AAEE	
C[C@@H]1OCC[C@]1(O)CN/C(N)=N/N	227170332	XUEJXYWODJJODO-FSPLSTOPSA-N	188.231	-1.696	30	10	AAEE	
CC(=O)NCC(=O)NC[C@@H]1CO1	238081921	LCGBZTBENPRNKF-ZCFIWIBFSA-N	172.184	-1.363	30	10	AAEE	
O=C(O)CCN1CC(=O)ON1	238635980	DUCSLHNBGMUKQY-UHFFFAOYSA-N	160.129	-1.261	30	10	AAEE	
Cc1nnnn1C[C@H](N)C#N	260924673	VVNGCNSWPFCEOY-RXMQYKEDSA-N	152.161	-1.168	30	10	AAEE	
CO[C@@H]1O[C@H](C#N)[C@H](O)[C@@H](O)[C@H]1O	306589259	ODCKZRZLANLYEY-IECVIRLLSA-N	189.167	-2.036	30	10	AAEE	
C#CCN1C[C@@H](O)C[C@H]1C(N)=O	307194447	POWOSWCIHFUCHJ-BQBZGAKWSA-N	168.196	-1.460	30	10	AAEE	
C#CCOC(=O)NC[C@H](O)C(=O)O	328554127	XIQQUYACPFNGOZ-YFKPBYRVSA-N	187.151	-1.209	30	10	AAEE	
O=C[C@@H]1CNCN1	585665059	YOKWMAMBYMFCDP-BYPYZUCNSA-N	100.121	-1.296	30	10	AAEE	
CC[N+]1=C=C(C(=O)C(C)(C)O)NN1	642873939	YUNMAQASNLIZIL-UHFFFAOYSA-N	184.219	-1.065	30	10	AAEE	
C=CCN(C)NCCS(N)(=O)=O	697102565	JZIHHSGJQNQXEZ-UHFFFAOYSA-N	193.272	-1.103	30	10	AAEE	
Cn1cc(NC(=O)C#CCN)nn1	717437364	MEHHMULHRVYVKH-UHFFFAOYSA-N	179.183	-1.284	30	10	AAEE	
C#CC[C@@H](O)CNS(C)(=O)=O	717938858	SPQCFOGBTMECGM-ZCFIWIBFSA-N	177.225	-1.080	30	10	AAEE	
N=C(N)[C]1C#CC(=O)NN1	885194041	QYFWTQDWFFFNJJ-UHFFFAOYSA-N	137.122	-1.908	30	10	AAEE	
NCCNC(=O)[C-]1C#CC(=O)NN1	885404901	BLPYPYODAUYUKJ-UHFFFAOYSA-N	181.175	-2.769	30	10	AAEE	
N=C=C1C#CN=C(N2C[C@@H](O)CO2)N1	885589627	UDQSZKJGRFCIIC-SSDOTTSWSA-N	192.178	-1.353	30	10	AAEE	
C#CCNC(=O)[C-]1C(CN)=C=NN1C	885593682	NCEBWVHKOAKJGO-UHFFFAOYSA-N	191.214	-1.317	30	10	AAEE	
CN1C#CN[C-]1C1=C=C(C(=O)O)NO1	885610772	MVRUTEDZPCHVGX-UHFFFAOYSA-N	192.154	-1.085	30	10	AAEE	
CN1C#CN[C-]1C(=O)[C@H]1COCCN1	885754059	BNJZLFYSXJJCME-SSDOTTSWSA-N	194.214	-1.513	30	10	AAEE	
C#CC(=O)N1CC2(CNC(=O)O2)C1	1262379956	RAGRSIOEHZKOMK-UHFFFAOYSA-N	180.163	-1.060	30	10	AAEE	
C#C[C@H](N)[C@@H](O)c1nnnn1C	1881327276	VUORIGUYYXSDJA-CRCLSJGQSA-N	167.172	-1.796	30	10	AAEE	
C[C@@H](NC[C@H](O)CC#N)C(N)=O	1881575256	JSAHZJYBZDLGQT-PHDIDXHHSA-N	171.200	-1.276	30	10	AAEE	
C#CC1(OCc2nnnn2C)CNC1	1884832576	HUSOJLXSRUCCEH-UHFFFAOYSA-N	193.210	-1.298	30	10	AAEE	
N#CCNC(=O)C(=O)NC[C@H]1CCO1	1888005618	FRKXQJLTHSHBOB-ZCFIWIBFSA-N	197.194	-1.469	30	10	AAEE	
CN=C(NN)NN(C)S(C)(=O)=O	1888571583	JVDQSVHGMQVOOU-UHFFFAOYSA-N	195.248	-2.169	30	10	AAEE	
CN=C(NN)NC[C@@H]1CCN(C)C1=O	1891722278	VIAHBOOCUAHOMI-LURJTMIESA-N	199.258	-1.497	30	10	AAEE	
N#CC1CN(C[C@@H](N)C(=O)O)C1	1892423765	OMJMRMHKPBTGMB-ZCFIWIBFSA-N	169.184	-1.146	30	10	AAEE	
CO[C@H](CN)CNCC#CCCO	1893596235	HDSTWVXTKAVRJL-SECBINFHSA-N	186.255	-1.065	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@@H]2CCCN2)C1	1917125104	SYKCXYANTAZMMC-QMMMGPOBSA-N	194.234	-1.055	30	10	AAEE	
C#CCNCCN=c1ncn(C)[nH]1	1929095585	PDLCWAXQEUBXTD-UHFFFAOYSA-N	179.227	-1.128	30	10	AAEE	
N#CCNC(=O)CN1OC[C@H](N)C1=O	1929752637	ORVFNJZMZSKJSU-YFKPBYRVSA-N	198.182	-2.273	30	10	AAEE	
N#C[C@@]1(N2CCOCC2)COC[C@H]1N	1930141305	MJUPNMSYRJATNF-RKDXNWHRSA-N	197.238	-1.062	30	10	AAEE	
CN(CC=O)CC(CO)CO	1930691731	VQZMGQDMUDEXML-UHFFFAOYSA-N	161.201	-1.282	30	10	AAEE	
C=C(CO)CN1C[C@@H](O)[C@@H](CO)C1	1934317701	JQGZXHWBKFENIN-RKDXNWHRSA-N	187.239	-1.180	30	10	AAEE	
C#CCN=c1nc(CO)n(C)[nH]1	1953717978	MIETUFRTNDKTMH-UHFFFAOYSA-N	166.184	-1.226	30	10	AAEE	
C[C@@H](O)[C@H](N)C(=O)NOCC#N	1953766473	KYYUUVQTNCTNNM-UHNVWZDZSA-N	173.172	-1.734	30	10	AAEE	
C#CCN(CC#N)C(=O)[C@@H](N)[C@H](C)O	1957336111	KUTVLYZMAHQVSN-YUMQZZPRSA-N	195.222	-1.320	30	10	AAEE	
Cn1nnc(C#C[C@H]2COCCN2)n1	2209893184	NLSBFMVAMRTZTQ-ZETCQYMHSA-N	193.210	-1.450	30	10	AAEE	
CO[C@@H](CO)[C@@H](OC)[C@H](O)C=O	34349014	ZLFUVDOTRQYQKZ-VQVTYTSYSA-N	178.184	-1.432	30	10	AAEE	
C[C@@H](O)CN/C(N)=N/N	82955463	PFDKAAZVEDOTEV-GSVOUGTGSA-N	132.167	-1.855	30	10	AAEE	
C[C@@H](NC[C@@](C)(O)CO)/C(N)=N/O	85255359	VELWPWMIEMWRDZ-IYSWYEEDSA-N	191.231	-1.546	30	10	AAEE	
CO/N=C1/CNC[C@H]1N	95924422	AINPUVPAXYDIOO-NHUTWFAYSA-N	129.163	-1.081	30	10	AAEE	
Cn1cc(C#CCNC(=O)CN)cn1	158676556	HWDLMEIHJCGOIC-UHFFFAOYSA-N	192.222	-1.154	30	10	AAEE	
COC[C@H](O)[C@H](O)[C@@H](C=O)OC	166133963	JYZUQEOEGQFQEA-XVMARJQXSA-N	178.184	-1.432	30	10	AAEE	
CN1C[C@H](C=O)C(=O)NC1=O	209284264	OEBBRVIXYZRFBO-SCSAIBSYSA-N	156.141	-1.017	30	10	AAEE	
C#CCCC(=O)NC[C@@H](O)C(=O)O	236563642	VGQRDXPMXMEOKE-ZCFIWIBFSA-N	185.179	-1.039	30	10	AAEE	
[N-]=[N+]=NC[C@@H](O)[C@@H](O)[C@@H](O)C=O	238707365	KKDXOMSEXAKHSU-MROZADKFSA-N	175.144	-1.422	30	10	AAEE	
Cn1nnc([C@@H](C#N)CN)n1	260975462	LXZCDLAAQBFARN-SCSAIBSYSA-N	152.161	-1.224	30	10	AAEE	
CNC(=O)[C@H](C#N)C(=O)[C@@H](C)O	306165726	WGBSKCSABIVSAB-RFZPGFLSSA-N	170.168	-1.178	30	10	AAEE	
N#C[C@H]1[C@@H](C(=O)O)NC(=O)[C@@H]1O	306467441	KZSLZNIFDYCWHQ-YVZJFKFKSA-N	170.124	-1.930	30	10	AAEE	
C#C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	307154368	CZNHMTJHTGBOTL-ZFYZTMLRSA-N	174.152	-2.581	30	10	AAEE	
C[C@@H](NC(=O)CCC=O)C(N)=O	379310847	BWCXACODOPPKFY-RXMQYKEDSA-N	172.184	-1.045	30	10	AAEE	
C=CCNC(=O)CNCC(N)=O	379330457	XIWWHJJTETVFOS-UHFFFAOYSA-N	171.200	-1.637	30	10	AAEE	
C=C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(N)=O	388427729	HJTHGZDGBUEUMU-AZGQCCRYSA-N	191.183	-2.899	30	10	AAEE	
CCC/N=C\[C@H](O)[C@H](O)[C@H](O)CO	388801682	OUUBPHWRWRWNPW-OIXSKSKRSA-N	191.227	-1.458	30	10	AAEE	
OCC1CN(C[C]2NC#CN2)C1	642841709	IBXFFLCXNWLGMN-UHFFFAOYSA-N	166.204	-1.489	30	10	AAEE	
C=C[C@@H](CO)NC(=N)NN	718192856	HDDNGAHILBQNHJ-BYPYZUCNSA-N	144.178	-1.479	30	10	AAEE	
N=C=C1NC#CN1[C@H]1CNOC1	885273700	OGSOJXNNECJDCO-LURJTMIESA-N	164.168	-1.197	30	10	AAEE	
CN(O)C(=O)[C@@H](N)C(C)(C)O	1880336151	PSYULUYQGXPTTQ-SCSAIBSYSA-N	162.189	-1.068	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@H](O)CN)C1	1881775339	OONQYXCQWIXMKR-ZCFIWIBFSA-N	184.195	-2.488	30	10	AAEE	
C=C[C@@H](N)C(=O)NCCNC(N)=O	1882533911	FXAQRIXCVVPRKU-RXMQYKEDSA-N	186.215	-1.716	30	10	AAEE	
C#C[C@H](C)N1C[C@H](O)[C@H](O)[C@@H]1CO	1883946231	PESMNBBSGMCPMK-XSPKLOCKSA-N	185.223	-1.594	30	10	AAEE	
N#CCNC(=O)[C@@H]1NC[C@H](O)[C@H]1O	1883967075	MJTXOUSKVGBUDM-KVQBGUIXSA-N	185.183	-2.680	30	10	AAEE	
C=C[C@@H](N)C(=O)N1CC(=O)NC(=O)C1	1886067029	PBIHIPCHKVHOJB-RXMQYKEDSA-N	197.194	-2.015	30	10	AAEE	
N#CCN(CC#N)C(=O)[C@@H](N)CCO	1890376444	XBVYKXLETXBMGY-ZETCQYMHSA-N	196.210	-1.428	30	10	AAEE	
CN(C)CC1(O)CN(CC=O)C1	1892502813	BDWMXLVWYLNJSX-UHFFFAOYSA-N	172.228	-1.206	30	10	AAEE	
CC(C)N(O)C(=O)C(N)(CO)CO	1892587167	HJMWYMLBIBNVLY-UHFFFAOYSA-N	192.215	-1.705	30	10	AAEE	
C=C[C@@H](N)C(=O)NC[C@@H]1CCNC1=O	1892875935	DPCIVLLTKYSGIB-NKWVEPMBSA-N	197.238	-1.248	30	10	AAEE	
C#CC1CN(C(=O)Cn2cnnn2)C1	1930577115	NSZFOKRTAMMSOM-UHFFFAOYSA-N	191.194	-1.235	30	10	AAEE	
C#C[C@H]1CCN1C(=O)[C@H](N)CO	1931772805	UUCKLVYFKHVRSI-NKWVEPMBSA-N	168.196	-1.460	30	10	AAEE	
O=C[C@@H](O)[C@H]1COCCN1	1953171214	DFZVMDSJDAMCDP-PHDIDXHHSA-N	145.158	-1.465	30	10	AAEE	
CC#CCOC(=O)[C@@H](N)CC(N)=O	1954179607	FCGQNZCQJNFQJZ-LURJTMIESA-N	184.195	-1.244	30	10	AAEE	
CCNC(=NC)N[C@H](CO)[C@@H](C)O	1954185262	BTNSWYCIXSYCAZ-RNFRBKRXSA-N	189.259	-1.087	30	10	AAEE	
N#CCC(=O)NC1(CCO)CNC1	1954223847	VQJFITXUGNXOBF-UHFFFAOYSA-N	183.211	-1.259	30	10	AAEE	
OCCN1CCN(C[C@@H]2CO2)CC1	1954820384	HBJNOPXVVZSZLK-SECBINFHSA-N	186.255	-1.005	30	10	AAEE	
C#CCC[C@@H](N)C(=O)NCCC(N)=O	1955347187	CAWLOCAMQKIEQE-SSDOTTSWSA-N	197.238	-1.281	30	10	AAEE	
COCC#C[C@H](O)C1(OC)CNC1	2209260502	HKIYLBZTFXGFJV-QMMMGPOBSA-N	185.223	-1.015	30	10	AAEE	
C=CCS(=O)(=O)C[C@H](N)CO	2241783400	QEMDWNJGPQUHDH-ZCFIWIBFSA-N	179.241	-1.093	30	10	AAEE	
OC[C@@H]1O[C@@H]1C#CC#C[C@H]1O[C@H]1CO	3921663	BQWDCZPSFPXRCB-IMSYWVGJSA-N	194.186	-1.487	30	10	AAEE	endogenous,in-man
C#CCNc1n[nH]c(=O)[nH]c1=O	48727897	RUEGDFQSBJURAU-UHFFFAOYSA-N	166.140	-1.497	30	10	AAEE	
C[C@H]1CC[C@@H](C(N)=O)CN1/C(N)=N/N	82955311	KEQBNVRYMCAKNU-NTSWFWBYSA-N	199.258	-1.239	30	10	AAEE	
C#CCNC(=O)CN1CC(C)(O)C1	84356755	QVJKZXIARZSUHN-UHFFFAOYSA-N	182.223	-1.198	30	10	AAEE	
CN(C1CNC1)S(=O)(=O)CC#N	85257848	BUQHCSMORJSASF-UHFFFAOYSA-N	189.240	-1.257	30	10	AAEE	
C#C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	88367713	CZNHMTJHTGBOTL-CXNFULCWSA-N	174.152	-2.581	30	10	AAEE	
O=C1C=C[C@@H](O)[C@@H]1O	100516442	HLOLRONOOCGTRG-WUJLRWPWSA-N	114.100	-1.153	30	10	AAEE	
C#C[C@H](C)NCCS(N)(=O)=O	166655284	QRMCQFQYQFUNQU-LURJTMIESA-N	176.241	-1.114	30	10	AAEE	
CCNS(=O)(=O)CC(=O)/C=C\N	206891835	VCCXGNVTXKZDGA-ARJAWSKDSA-N	192.240	-1.033	30	10	AAEE	
N[C@H]1[C@@H](S)O[C@H](CO)[C@@H](O)[C@@H]1O	218719371	WTUCFWNQWAFNMH-QZABAPFNSA-N	195.240	-2.318	30	10	AAEE	
Cn1cc(C[C@@H](O)C=O)nn1	236075064	KEGGOBGYTHKKDV-ZCFIWIBFSA-N	155.157	-1.083	30	10	AAEE	
COC(=O)C1=C(N)NCC1=O	238378026	VTBFYAVTOQQUQE-UHFFFAOYSA-N	156.141	-1.498	30	10	AAEE	
N#C[C@@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@@H]1O	306217645	NACBCYDOPYBSOA-BSQWINAVSA-N	174.156	-2.724	30	10	AAEE	
COC[C@H](C#N)N1C[C@@H](O)[C@H](O)C1	307203290	GRMVYLJUHQWLPC-XLPZGREQSA-N	186.211	-1.438	30	10	AAEE	
C#CCN1C(=O)C[C@H](O)C1=O	307517032	ILTHHIQLMWTGNE-YFKPBYRVSA-N	153.137	-1.261	30	10	AAEE	
O=C1O[C@@H]1[C@H](O)[C@H](O)[C@H](O)CO	308123941	SYRKPJOVKVPPPW-TXICZTDVSA-N	178.140	-3.013	30	10	AAEE	
CON=C[C@@H](O)[C@H](O)[C@H](O)CO	387997803	DIECXUFCUPHXQL-PBXRRBTRSA-N	179.172	-2.306	30	10	AAEE	
O=C(NCC#CCO)[C@]12CNC[C@H]1C2	717481511	PZSOKXWZEYGPIA-PSASIEDQSA-N	194.234	-1.292	30	10	AAEE	
C#C[C@H](CO)N[C@@H](CN)COCC	718179026	XMNYUQBQACTVOH-BDAKNGLRSA-N	186.255	-1.066	30	10	AAEE	
C#CCNC(=O)CN1CC=C[C@@H]1CO	880482573	NKQZQLSMEMGKGG-SECBINFHSA-N	194.234	-1.032	30	10	AAEE	
O=C(N[C@@H]1C[C@H]1CO)[C]1C#CNN1	885199701	UXWATJICTZJUTD-CAHLUQPWSA-N	180.187	-1.916	30	10	AAEE	
CN1C#C[C-]([C@@H]2COC[C@@H]2O)N1	885298666	PQTSYULBSDEPLC-XPUUQOCRSA-N	167.188	-1.063	30	10	AAEE	
O=S1(=O)CC(O)(C[C@H]2CO2)C1	885359743	ZGICWJPHZKLTNH-YFKPBYRVSA-N	178.209	-1.065	30	10	AAEE	
COC1=C(N2CC[C@H](N)C2)NC#CN1	885687761	VFMKUSXLUMBOBV-ZETCQYMHSA-N	194.238	-1.096	30	10	AAEE	
O=C(N[C@H]1CNC[C@H]1O)[C-]1C#CON1	885841288	LEJWZMYDUFNSSS-NKWVEPMBSA-N	196.186	-2.537	30	10	AAEE	
C[C@@H](C#N)C(=O)NC[C@](C)(N)CO	1876125212	KBARQTHYVUICBT-XPUUQOCRSA-N	185.227	-1.028	30	10	AAEE	
C=C[C@H](N)C(=O)NC[C@@H](C)O	1880297000	JJAYXMSCGAYEQA-RITPCOANSA-N	158.201	-1.003	30	10	AAEE	
C[C@H](C(=O)NO)N1CC(N)C1	1880354838	XBONVIARRYNNQK-SCSAIBSYSA-N	159.189	-1.477	30	10	AAEE	
C#CC(=O)[C@H](O)c1nnnn1C	1881326944	QMVLSOAYFDDHRX-YFKPBYRVSA-N	166.140	-1.554	30	10	AAEE	
C#C[C@]1(O)CCN(C[C@@H](O)CN)C1	1881802640	FHZVTUPFEJVXCV-IUCAKERBSA-N	184.239	-1.624	30	10	AAEE	
NCC#CC(=O)N[C@@H]1COC[C@H]1F	1883144133	GMAPRJWRLFCAQN-RNFRBKRXSA-N	186.186	-1.198	30	10	AAEE	
N#CCNC(=O)C1(N)CC(CO)C1	1883307011	ONEKIMMOSTZYLF-UHFFFAOYSA-N	183.211	-1.274	30	10	AAEE	
C#CCNCC(=O)N1CC=C[C@@H]1CO	1884416107	VXFUCMZDLAUKEJ-SECBINFHSA-N	194.234	-1.032	30	10	AAEE	
O=C1O[C@H]2CNC[C@H]2N1CC#CCO	1884555953	SPJJEVSQWNEPTK-SFYZADRCSA-N	196.206	-1.225	30	10	AAEE	
NC(=O)[C@H]1C(=O)NCCN1C[C@@H]1CO1	1886207734	HWXYHCQMMHLNKT-RITPCOANSA-N	199.210	-2.329	30	10	AAEE	
C#CCNC(=O)CCNC(=O)[C@H](C)O	1887686904	GTFBYIRFBVBFDE-ZETCQYMHSA-N	198.222	-1.377	30	10	AAEE	
CC#CCCC(=O)NC[C@@H](O)C(N)=O	1907220368	CRJJUQWFOFKOTP-SSDOTTSWSA-N	198.222	-1.248	30	10	AAEE	
C#CCC(=O)N[C@H](C)C1(O)CNC1	1918715440	ZWODRKXFODOQKA-SSDOTTSWSA-N	182.223	-1.151	30	10	AAEE	
CN=C1NC[C@H]([C@H](C)O)N1	1923413627	XWBNIMNPIZOSJB-CRCLSJGQSA-N	143.190	-1.086	30	10	AAEE	
O=C(O)[C@]1(O)CCN(CC#CCO)C1	1934376888	CVGSJBQYRPUZSA-VIFPVBQESA-N	199.206	-1.497	30	10	AAEE	
C#C[C@@H](CO)NC(=O)C(=O)OC	1935208468	LLGLAVFVDWDLLH-YFKPBYRVSA-N	171.152	-1.730	30	10	AAEE	
C#CC[C@@H](O)CNC(=O)[C@@H]1C[C@H]1N	1954302334	KAJPJIZRHBBHTK-BWZBUEFSSA-N	182.223	-1.166	30	10	AAEE	
O=C1NC(=NC2[C@@H]3CC[C@@H]23)NC1=O	1954463544	MPWQYAXZLJLUCO-QWWZWVQMSA-N	179.179	-1.003	30	10	AAEE	
C#C[C@H](C)OC[C@H](N)C(N)=O	2208968168	PCSQMOPHWYKHEJ-WDSKDSINSA-N	156.185	-1.163	30	10	AAEE	
NCC#CC(=O)N1CC[C@H]1[C@@H](O)CO	2241832016	GUEFPNPKLXHSHV-YUMQZZPRSA-N	198.222	-2.097	30	10	AAEE	
OC[C@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@H]1O	3873644	JUSMHIGDXPKSID-FPRJBGLDSA-N	196.224	-2.284	30	10	AAEE	
C[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)C=O	6036993	DTSSDPFTHGBSDX-KVTDHHQDSA-N	163.173	-2.385	30	10	AAEE	in-vitro
C#CC(=O)N[C@@H](C(=O)O)[C@H](C)O	19802746	HHQSCIBESUXNNH-UJURSFKZSA-N	171.152	-1.430	30	10	AAEE	
C[C@H](O)CCNCC(=O)NCC#N	82995835	PBXGKOKJFOQQSJ-ZETCQYMHSA-N	185.227	-1.013	30	10	AAEE	
O=CC(=O)/C=C\[C@@H](O)CO	114770454	YSSNFXZGTOLNNX-KERABAKMSA-N	144.126	-1.336	30	10	AAEE	
C#C[C@H](N)CS(C)(=O)=O	161642634	UCFBFDOHJAZINH-YFKPBYRVSA-N	147.199	-1.009	30	10	AAEE	
O=C(O)C[C@H]1NC(=O)CN(O)C1=O	196363705	KQGOKNMAASPNHX-GSVOUGTGSA-N	188.139	-1.823	30	10	AAEE	
CC(=O)NC[C@@H]1O[C@H](O)C=CC1=O	206057571	ABVNFZWIWOEPJL-YUMQZZPRSA-N	185.179	-1.035	30	10	AAEE	
C[C@H](O)[C@H](O)C[C@@H](N)C=O	227708058	GKDHQWIGULXFBO-KVQBGUIXSA-N	147.174	-1.356	30	10	AAEE	
N/C(CCN1C[C@@H](O)[C@H](O)C1)=N\O	236175088	QFCCANVELKBZDQ-PHDIDXHHSA-N	189.215	-1.840	30	10	AAEE	
C#COC[C@H](O)[C@H](O)[C@@H](O)C=O	238688395	VNCVEFLQWQXXPD-LYFYHCNISA-N	174.152	-2.125	30	10	AAEE	
N#C[C@@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	306390663	WPLCPOIAQLRTDR-MLKOFDEISA-N	188.183	-3.075	30	10	AAEE	
C#CCC(=O)N1CC[C@@](O)(C(N)=O)C1	307376485	VVAITGNKNKUQNJ-VIFPVBQESA-N	196.206	-1.542	30	10	AAEE	
Cn1nnc(CN/C(N)=N/N)n1	307449325	MXIAEFWQHIHNQL-UHFFFAOYSA-N	170.180	-2.512	30	10	AAEE	
N#CCNC(=O)C1(NC(N)=O)CC1	307544508	WIWRGOGPCCQLCI-UHFFFAOYSA-N	182.183	-1.173	30	10	AAEE	
CO[C@H](C=O)[C@H](O)[C@H](O)[C@@H](C)O	307908546	VCUILRLOJMHSMR-GBNDHIKLSA-N	178.184	-1.697	30	10	AAEE	
CNC(=O)NC(=O)C(C#N)=NOC	383914645	AVOBWYIQSABXDK-UHFFFAOYSA-N	184.155	-1.032	30	10	AAEE	
CCOC(=O)[C-]1NC#CN=C1N	642820112	USBSTKIUKXMYGN-UHFFFAOYSA-N	166.160	-1.040	30	10	AAEE	
[O-][N+](O)=CCO	687757820	RDRMDHJTKFBOQV-UHFFFAOYSA-N	91.066	-1.051	30	10	AAEE	
CCC/N=C(/NN)N[C@H]1CCNC1=O	693875776	GGGANSDPZOZGBB-LURJTMIESA-N	199.258	-1.306	30	10	AAEE	
CCN(CC(=O)OC)C(=O)C#CCN	717568762	TUEQFTVUEZJELI-UHFFFAOYSA-N	198.222	-1.030	30	10	AAEE	
C#C[C@H](CO)NC[C@@H](O)COC	718163415	GVZAEXKSDPUYEI-HTQZYQBOSA-N	173.212	-1.423	30	10	AAEE	
C[C-]1NC#CN1[C@@H](C)[C@H](N)C(N)=O	885411779	UQLOMEBVNBERDC-FSPLSTOPSA-N	181.219	-1.480	30	10	AAEE	
NC(=O)[C@@H](N)CN1C#CS[C-]1O	885505475	VTUDLPWAEKMSHA-BYPYZUCNSA-N	186.216	-1.414	30	10	AAEE	
CN1C#CN[C-]1[C@H](NN)[C@H]1CCOC1	885815715	ZPAMFWRSBJDSJY-JGVFFNPUSA-N	195.246	-1.202	30	10	AAEE	
C#CC1(OC[C@H](O)COC)CNC1	1881939655	BRENKSXKWNEVKN-MRVPVSSYSA-N	185.223	-1.015	30	10	AAEE	
C[C@H](C=O)N1CC2(CNC(=O)N2)C1	1882006206	FUMIONFXPFUQFY-ZCFIWIBFSA-N	183.211	-1.059	30	10	AAEE	
C=C[C@H](N)C(=O)NCc1cnn(C)n1	1886055661	UEGUWKQSLAUYFN-ZETCQYMHSA-N	195.226	-1.055	30	10	AAEE	
NCC#CC(=O)N1CC[C@H](O)[C@H](O)C1	1887705774	ZAQKJKKAVZXZEA-JGVFFNPUSA-N	198.222	-2.097	30	10	AAEE	
CO[C@H](CN)[C@@H](N)C#N	1893535698	AODOJBSGOSDMBO-CRCLSJGQSA-N	129.163	-1.189	30	10	AAEE	
CN1CCN(C[C@@H](O)CN)C[C@@H]1C#N	1914901189	KTMVKMDTPCYVDR-IUCAKERBSA-N	198.270	-1.554	30	10	AAEE	
N#Cc1ncn(CC[C@@H](N)C(=O)O)n1	1921713693	WMAJYTBCDQCXJT-RXMQYKEDSA-N	195.182	-1.048	30	10	AAEE	
CN1C[C@@H](O)CNC1=NCCO	1923823822	GMDJPVVWKSBELC-LURJTMIESA-N	173.216	-1.769	30	10	AAEE	
Cn1nnnc1C#C[C@@H]1CCN1	1931380122	CZKZTLOMCKERGT-ZCFIWIBFSA-N	163.184	-1.077	30	10	AAEE	
C#CC(=O)[C@@]1(O)CNCCOC1	1931909689	BVAWGOLYENRKRF-MRVPVSSYSA-N	169.180	-1.460	30	10	AAEE	
C#C[C@H](Cn1nccn1)NN	1932667010	BSGHGXYVWFMMRA-ZCFIWIBFSA-N	151.173	-1.257	30	10	AAEE	
N[C@]1(CO)CCCN(CC#CCO)C1	1934399816	UFGQCGWVNYJJJZ-SNVBAGLBSA-N	198.266	-1.232	30	10	AAEE	
C#CC1CN(C(=O)[C@@H](N)[C@@H](C)O)C1	1954257316	KSQSWIBGMVJSSJ-SVRRBLITSA-N	182.223	-1.214	30	10	AAEE	
C#CCC[C@H](N)C(=O)N[C@@H](C#C)CO	1955347395	FKVTTYISOKGMPL-IUCAKERBSA-N	194.234	-1.163	30	10	AAEE	
C=CC[C@H](CO)N=c1nnn(C)[nH]1	2209178309	XGQDTZQOOSBWMP-ZCFIWIBFSA-N	183.215	-1.019	30	10	AAEE	
C#CCN(CCS(N)(=O)=O)OC	2241803216	LKSPMAOIUFRMFR-UHFFFAOYSA-N	192.240	-1.229	30	10	AAEE	
C=NN=C(N)N	5853300	HYXJGYTXXVCEQD-UHFFFAOYSA-N	86.098	-1.125	30	10	AAEE	
N/N=C(/N)NCCN1CCCC1	78720739	VQCBTJGRRBPBSP-UHFFFAOYSA-N	171.248	-1.140	30	10	AAEE	
C=CCN[C@H](CN)CC(N)=O	85623180	RUGZQIFYAYXZFS-LURJTMIESA-N	157.217	-1.035	30	10	AAEE	
C/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	104505484	RKMBAGSNCOGHAE-WQLLPXIRSA-N	193.199	-2.877	30	10	AAEE	
CN/C(=N/N)NCCn1ccnc1	164702117	XFWKLMMAKGXIOZ-UHFFFAOYSA-N	182.231	-1.078	30	10	AAEE	
Cn1nc(N)c(C#N)c1C(N)=O	199160862	MAFVMXXKNLKMML-UHFFFAOYSA-N	165.156	-1.027	30	10	AAEE	
O=C(CO)/C(O)=C\[C@@H](O)CO	203478160	YFPLIJPMOFVJPV-VVEONGBSSA-N	162.141	-1.657	30	10	AAEE	
C#CC(=O)N1C[C@@H](O)[C@H](O)C1	236540431	RVMGTGXZBAVDQG-PHDIDXHHSA-N	155.153	-1.816	30	10	AAEE	
N[C@H](C=O)[C@H](O)[C@@H](F)[C@@H](O)CO	238583536	DTFDHXURJIJXCP-VANKVMQKSA-N	181.163	-2.435	30	10	AAEE	
N#C[C@H](N)CN1CC(=O)NCCC1=O	261046428	ISJWDSMRQVYPIM-LURJTMIESA-N	196.210	-1.814	30	10	AAEE	
C=C[C@@H]1CN2CC[C@H](O)[C@@H]2[C@H](O)[C@@H]1O	306355505	JPFSBZFHQNZZFP-ZOZBQHSOSA-N	199.250	-1.041	30	10	AAEE	
C=C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C=C	307974546	DKAGXXUOABTBJG-NGJRWZKOSA-N	174.196	-1.198	30	10	AAEE	
S[C@@H]1NCN[C@H]2NCN[C@H]12	585662699	CGCRDNFUXSCWNW-LMVFSUKVSA-N	160.246	-1.762	30	10	AAEE	
N=C(NO)N[N]N=C1C=C[N+](=O)N=C1	687728612	RIOUTZLLLBJUDD-UHFFFAOYSA-O	197.158	-1.343	30	10	AAEE	
C#CCCC(=O)N[C@H]1CNC[C@@H]1O	704216760	GNYJKFNRFKQWGR-YUMQZZPRSA-N	182.223	-1.151	30	10	AAEE	
C#CCN(C)C(=O)CON	708681209	KSBLTXHCAOJQGN-UHFFFAOYSA-N	142.158	-1.032	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H](N)CC(N)=O	718152058	WNTAJISWJIOANE-RITPCOANSA-N	199.210	-2.701	30	10	AAEE	
C#C[C@@H](CO)n1c(O)nnc1O	718176036	MFFBCHBVVBUVBX-BYPYZUCNSA-N	169.140	-1.144	30	10	AAEE	
C#C[C@@H](CN1C#CN[C-]1C)NN	885274106	AXDQAEQUHDBZPA-QMMMGPOBSA-N	163.204	-1.216	30	10	AAEE	
N#CCNC(=O)C[N+]1=C=C(N)NN1	885374891	QBEMXPGFSIGIPU-UHFFFAOYSA-O	181.179	-2.869	30	10	AAEE	
N[C@H](CN1C#CNN1)[C@@H]1CCOC1	885408505	KPTJGDMVHOTVMI-HTQZYQBOSA-N	182.227	-1.407	30	10	AAEE	
CC(=O)[N@@+]1(CC(N)=O)CCOC1=O	1615166460	KOPFDJCJBCNWCO-VIFPVBQESA-O	187.175	-1.015	30	10	AAEE	
CC(C)[C@H](CO)NC(=O)[C@@H](O)C=O	1866092424	SJIVWBUSSHGUGR-BQBZGAKWSA-N	189.211	-1.321	30	10	AAEE	
NCC#CCN=c1[nH]nco1	1880174884	XKICKBTVPWAXMF-UHFFFAOYSA-N	152.157	-1.135	30	10	AAEE	
C#CCNC(=O)[C@@H](O)CCN	1880298610	DPBZXXZDBSPVKJ-LURJTMIESA-N	156.185	-1.555	30	10	AAEE	
C=C[C@@H](O)[C@H](N)C1CS(=O)(=O)C1	1881414269	VKBIPQRGMKPVFV-RNFRBKRXSA-N	191.252	-1.095	30	10	AAEE	
C=C[C@@H](NC(=O)CONC)C(=O)O	1882536453	LWGRKWCVJWNVGH-RXMQYKEDSA-N	188.183	-1.107	30	10	AAEE	
C=C[C@H](C)N1C[C@H](O)[C@H](O)[C@@H]1CO	1883946076	KEEHFPDHSKLCPF-XSPKLOCKSA-N	187.239	-1.041	30	10	AAEE	
Cn1ncc(C(=O)NC(C#N)C#N)n1	1884471091	YZAYZYQLQSLULO-UHFFFAOYSA-N	190.166	-1.039	30	10	AAEE	
N#CCON[C@@H]1COC[C@H]1O	1930363835	OIPGKJBWJKDSBP-PHDIDXHHSA-N	158.157	-1.209	30	10	AAEE	
C[C@@H](N)C(=O)NOCC#N	1930369186	CZRKGQXGXVTZQI-SCSAIBSYSA-N	143.146	-1.095	30	10	AAEE	
COCC[C@H](N)C(=O)NOCC#N	1930369775	MJVJDAWGCQDMQW-LURJTMIESA-N	187.199	-1.078	30	10	AAEE	
C=CCN(C)S(=O)(=O)NCCN	1953600433	PFTBODJMHFKXCL-UHFFFAOYSA-N	193.272	-1.103	30	10	AAEE	
N#CCNC(=O)C(=O)N1CC[C@H](N)C1	1957288212	OAMCEWICXFQQJK-LURJTMIESA-N	196.210	-1.814	30	10	AAEE	
NCC#CC(=O)NC1(C(N)=O)CCC1	2210073188	VURZWLANNBFAFX-UHFFFAOYSA-N	195.222	-1.527	30	10	AAEE	
C#CC1(NC[C@H](N)C(N)=O)CC1	2241870280	NBKJFXNRUJEZER-LURJTMIESA-N	167.212	-1.446	30	10	AAEE	
C#CC(CO)(CO)NC1=NCCN1C	2242274060	ZSRGECMONXHHOI-UHFFFAOYSA-N	197.238	-1.766	30	10	AAEE	
C[C@@H](NC(=O)C(=O)NCC#N)C(N)=O	35795661	RCSFXWNFMSBULK-SCSAIBSYSA-N	198.182	-2.384	30	10	AAEE	
C[C@H](C#N)CNC(=O)[C@H](N)CC(N)=O	54158073	VQWFTXHNVPCVTK-PHDIDXHHSA-N	198.226	-1.535	30	10	AAEE	
N/N=C(/N)N1CCNC(=O)CC1	82955858	YDDOALWXAPXWQG-UHFFFAOYSA-N	171.204	-2.003	30	10	AAEE	
NCC#CCN(CCCN)CCCN	201352498	IYYFYABLICSJTQ-UHFFFAOYSA-N	198.314	-1.052	30	10	AAEE	
Cc1cnn(CCN/C(N)=N/N)c1	235805115	KUNCQSLOFJNDIV-UHFFFAOYSA-N	182.231	-1.030	30	10	AAEE	
CCCNC(=N)N=C1NC(=O)C(=O)N1	238228996	YCTPPERZJCMMLN-UHFFFAOYSA-N	197.198	-1.477	30	10	AAEE	
N#CCOC(=O)CNC(=O)CN	238603789	ORHCSOLBXGJQRS-UHFFFAOYSA-N	171.156	-1.872	30	10	AAEE	
C=CCO[C@H](C=O)[C@H](O)[C@@H](O)CO	238711161	HEXCJOJAIAOOEJ-XLPZGREQSA-N	190.195	-1.529	30	10	AAEE	
N/C(CSc1nncn1N)=N\O	306483321	MRNRRFUVSSYMQN-UHFFFAOYSA-N	188.216	-1.170	30	10	AAEE	
CNS(=O)(=O)CC(=O)OCC#N	379331837	FHMQASHSDWGLTG-UHFFFAOYSA-N	192.196	-1.398	30	10	AAEE	
CN1C#CN[C-]1[C@H](O)CC1CNC1	642859963	SBNRSYHNMAUUQW-MRVPVSSYSA-N	180.231	-1.100	30	10	AAEE	
N#C[C@H]1CCN(C[C@H](N)C(N)=O)C1	694528506	RCMPORZBAQUEMU-RQJHMYQMSA-N	182.227	-1.356	30	10	AAEE	
C[C@H](C=O)[S@](=O)CC(N)=O	698570151	KFKGLYLSNIVGHI-PHNJOPHVSA-N	163.198	-1.192	30	10	AAEE	
C#CCC(=O)N[C@H](C)[C@@H](O)CO	698905503	XZLSBEUWZNYGIG-RQJHMYQMSA-N	171.196	-1.132	30	10	AAEE	
CN(C)C[C@H](N)C(=O)NCC#CCO	717482114	ULCGYDGRKUOYNW-QMMMGPOBSA-N	199.254	-2.013	30	10	AAEE	
C#CC[C@@H](O)CN1C[C@@H](O)CC1=O	717904605	VYOPLQIKFKQWID-SFYZADRCSA-N	183.207	-1.036	30	10	AAEE	
C#C[C@@H](CO)NC(=O)/C=C\C(=O)O	718133840	LIKMBJXMTPLCSF-SYDCGGLASA-N	183.163	-1.263	30	10	AAEE	
O=C1NC(=NC2CNC2)NC1=O	722064358	IUBUCRPXWSQRAV-UHFFFAOYSA-N	168.156	-2.440	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H]1C[C@@H](O)C1	823316310	VRLQLDSPPGCSEM-PRJMDXOYSA-N	183.207	-1.132	30	10	AAEE	
C1#CN[C](CN2CC3(CCNC3)C2)N1	885206468	LQKRQDXNYAALRA-UHFFFAOYSA-N	191.258	-1.118	30	10	AAEE	
C#C[C@@H](C)NC(=O)CN1C#CNN1	885359632	OJJSGEFLIBSJQB-SSDOTTSWSA-N	178.195	-1.633	30	10	AAEE	
C#CC(=O)N1CC(OCC(=O)O)C1	885425448	IPRJYCSIPZVIDV-UHFFFAOYSA-N	183.163	-1.068	30	10	AAEE	
CN1N=C([C@@H](N)C2=C=NC#CN2)NN1	885573169	QEQDGVRGTCRZEA-LURJTMIESA-N	191.198	-2.343	30	10	AAEE	
C=C[C@@H](O)CNC(C(N)=O)C(N)=O	1253600419	CKHCGVBTDJRIEQ-SCSAIBSYSA-N	187.199	-2.538	30	10	AAEE	
CC(=O)N(CCO)CCNCC#N	1325956735	IOCFSQURMRFNPM-UHFFFAOYSA-N	185.227	-1.060	30	10	AAEE	
C#CC(=O)[C@@H]1CNCCS1(=O)=O	1881421411	KFENELIKTYSDMN-ZETCQYMHSA-N	187.220	-1.425	30	10	AAEE	
NCC#CC(=O)N1CC=C[C@H]1CO	1881716243	SUQUZJTVOFVGID-QMMMGPOBSA-N	180.207	-1.292	30	10	AAEE	
C=CC1(O)CN([C@H]2COC[C@@H]2O)C1	1883356956	LVSDEGZFQZRCKS-YUMQZZPRSA-N	185.223	-1.021	30	10	AAEE	
C#C[C@@]1(O)CCCN(C[C@@H](O)CN)C1	1884561285	SUBUSKXMWWLSFD-VHSXEESVSA-N	198.266	-1.234	30	10	AAEE	
Cn1nc(O)n(CCC#CCO)c1=O	1892469088	DRNZQQQKTKPOJW-UHFFFAOYSA-N	197.194	-1.327	30	10	AAEE	
C#C[C@@H](CO)N[C@@H]1CNC[C@@H](OC)C1	1892675801	QYSFBNSDTQQVOT-GUBZILKMSA-N	198.266	-1.053	30	10	AAEE	
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N#CCN(CC#N)C(=N)NN	1921806900	UYGXJDIOJUYRFQ-UHFFFAOYSA-N	152.161	-1.266	30	10	AAEE	
N#CCNC(=O)C(=O)N1CC[C@@H]1CO	1929747099	GCLKYHMSJVXKPV-ZCFIWIBFSA-N	197.194	-1.781	30	10	AAEE	
O=C(NO)[C@H]1CN2CCN1CC2	1934627172	LUPQJGPJYWBSRI-ZCFIWIBFSA-N	171.200	-1.508	30	10	AAEE	
N#CCNC(=O)[C@@H]1CN2CCN1CC2	1934630825	KFTLLWUBKRIDRI-QMMMGPOBSA-N	194.238	-1.374	30	10	AAEE	
N#CCONS(=O)(=O)CCO	1953224275	LSNBYEXHYWAMGZ-UHFFFAOYSA-N	180.185	-1.647	30	10	AAEE	
C=C[C@@H](CO)NC(=O)[C@@H]1C[C@H]1N	1953437972	HDWYLRFLNKMILD-RRKCRQDMSA-N	170.212	-1.003	30	10	AAEE	
CNOCC(=O)N(O)CC(=O)O	1953586280	LISKYKRPYGTTCC-UHFFFAOYSA-N	178.144	-1.560	30	10	AAEE	
C#CCNC(=O)[C@@H]1CO[C@@H]2CNC[C@@H]21	1955555828	GPEJTNKWNKQKBC-IWSPIJDZSA-N	194.234	-1.030	30	10	AAEE	
C[C@H](N)[C@H](C)NC(=O)C(=O)NCC#N	1957289234	GOSLSPGAXISIQY-WDSKDSINSA-N	198.226	-1.522	30	10	AAEE	
C#CCNC(=O)CNCCC(N)=O	1962765761	QMNJXPSCDLIPKT-UHFFFAOYSA-N	183.211	-1.799	30	10	AAEE	
CCC#CC(=O)NC[C@H](O)C(N)=O	2208732347	RYRLAFVTJMDRSW-LURJTMIESA-N	184.195	-1.638	30	10	AAEE	
CONCC#Cc1nnn(C)n1	2241799014	WSPFLTQSMXYUQG-UHFFFAOYSA-N	167.172	-1.287	30	10	AAEE	
OC[C@H](O)[C@H]1CCN1C[C@@H]1CO1	2241827461	FFIUUZNFMHZBHQ-PRJMDXOYSA-N	173.212	-1.187	30	10	AAEE	
N#C[C@@H](N)CN1CCS(=O)CC1	45315821	YHFMTAGAFQMLDA-SSDOTTSWSA-N	187.268	-1.098	30	10	AAEE	
C[C@@H](CC#N)NC(=O)[C@H](N)CC(N)=O	50392213	QYYCCTCFPGTYRG-NTSWFWBYSA-N	198.226	-1.393	30	10	AAEE	
CNC(=O)CN[C@H](C)C/C(N)=N/O	70605085	BGJJYYKUWBRPCQ-RXMQYKEDSA-N	188.231	-1.153	30	10	AAEE	
C[C@H](N[C@H](C)/C(N)=N/O)C(N)=O	70605635	IXWLRGAMBAVHJA-DMTCNVIQSA-N	174.204	-1.415	30	10	AAEE	
O=C[C@H](O)O[C@H](CO)[C@@H](O)C=O	90645668	SUGUCCZVDDJYES-KVQBGUIXSA-N	178.140	-2.559	30	10	AAEE	
N#C[C@@H](C=O)C(N)=O	103738428	SDQBABUTAKURPS-VKHMYHEASA-N	112.088	-1.190	30	10	AAEE	
CN[C@H](C=O)[C@H](O)C=O	104705881	OSSXWJARYXRGCO-RFZPGFLSSA-N	131.131	-1.667	30	10	AAEE	
COC(=O)[C@]1(CO)CC(=O)N1O	137740525	CKUWQKVQZAJECB-ZCFIWIBFSA-N	175.140	-1.488	30	10	AAEE	
O=C1N[C@H]2NCS[C@@H]2C(=O)N1O	306443318	QJZGIAAWWWLNTI-STHAYSLISA-N	189.196	-1.084	30	10	AAEE	
C#C[C@]1(O)CCN([C@@H]2CNC[C@H]2O)C1	307071895	HGTIFJJWBYAIJW-BBBLOLIVSA-N	196.250	-1.611	30	10	AAEE	
CCCN(CC(N)=O)C(N)=NO	307962076	MTHQBGVCGLZYGX-UHFFFAOYSA-N	174.204	-1.112	30	10	AAEE	
O=C[C@@H](O)C(=O)/C=C\C(=O)O	383518885	VFGQNDREWXPLFI-HVBDUXJMSA-N	158.109	-1.244	30	10	AAEE	
Cn1nnnc1C#CCN	575471249	IAABTAVJSXZMIU-UHFFFAOYSA-N	137.146	-1.480	30	10	AAEE	
C#CCNC(=O)[C@H](C)N(CCN)OC	708894159	QGVCGPJSTCKUOA-QMMMGPOBSA-N	199.254	-1.054	30	10	AAEE	
N#Cc1nnn(CC(N)=O)c1N	713452129	USIPVOJZPSNJMZ-UHFFFAOYSA-N	166.144	-1.783	30	10	AAEE	
C#CC[C@@H](O)CNC(=O)c1nn[nH]n1	717940863	ALTQZEQTHBCAIL-RXMQYKEDSA-N	195.182	-1.686	30	10	AAEE	
C[C@@H](C(=O)O)N1C#C[C-](C(N)=O)N1	885425354	CZMIHSSISUEJJU-BYPYZUCNSA-N	182.159	-1.742	30	10	AAEE	
CNCC1=N/C(=C2\NC#CN2C)NO1	885615461	SWHSTEGGIWSJAA-FPLPWBNLSA-N	193.210	-1.281	30	10	AAEE	
C[C@H]1CNC[C@H]1NC(=O)[C-]1C#CON1	885758888	OFOHNEZMVHFFLC-POYBYMJQSA-N	194.214	-1.262	30	10	AAEE	
CN1C#CN[C-]1[C@H](N)[C@@H]1COCCO1	885850153	MGSXGVSMWYYJOC-JGVFFNPUSA-N	196.230	-1.328	30	10	AAEE	
C#CC1(O)CN(C(=O)CC(=O)NC)C1	890524286	IPYJGEBOCIHBDJ-UHFFFAOYSA-N	196.206	-1.671	30	10	AAEE	
CC(=O)NCC(=O)N[C@H](C#N)CO	1140739870	UDYQLAWLMFQPKR-ZCFIWIBFSA-N	185.183	-1.877	30	10	AAEE	
C#CCOC(=O)C[C@@H]1NC(=O)NC1=O	1341946338	SZDDCAQTSITQLL-YFKPBYRVSA-N	196.162	-1.239	30	10	AAEE	
CN(CC#N)C(=O)C1(O)COC1	1627266861	ITOQBRJRNHNDOG-UHFFFAOYSA-N	170.168	-1.270	30	10	AAEE	
N#CCONC[C@H](O)C(=O)O	1880505454	WLABAVNDIWKONY-BYPYZUCNSA-N	160.129	-1.523	30	10	AAEE	
C#CCN=c1[nH]cc(N)c(=N)[nH]1	1881205155	PTSMNOHRXQCYAN-UHFFFAOYSA-N	163.184	-1.062	30	10	AAEE	
C#C[C@H]1CCCN1C(=O)[C@H](N)CO	1883596307	DTDFEADXRLZRGW-JGVFFNPUSA-N	182.223	-1.070	30	10	AAEE	
CC#CC(=O)[C@@H](O)[C@@H]1CNCCO1	1883940905	RBYCHSJJJBVVLZ-DTWKUNHWSA-N	183.207	-1.072	30	10	AAEE	
C=C[C@@H](N)C(=O)NC[C@H]1CCNC1=O	1892875936	DPCIVLLTKYSGIB-RNFRBKRXSA-N	197.238	-1.248	30	10	AAEE	
C=C1CC(N)(C(=O)N(C)CC(N)=O)C1	1894461021	DXDTYXSLROPNHR-UHFFFAOYSA-N	197.238	-1.022	30	10	AAEE	
C#CC(=O)C1(O)CCN(CCN)CC1	1918400527	ACOJBZHXRAFHJD-UHFFFAOYSA-N	196.250	-1.026	30	10	AAEE	
C#C[C@@]1(O)COC[C@H]1N	1930133702	HGRDAFXBVFMMPI-PHDIDXHHSA-N	127.143	-1.292	30	10	AAEE	
C#CCN(CCN)CC(=O)N(C)C	1933483206	HOVYWHALKLVSJO-UHFFFAOYSA-N	183.255	-1.032	30	10	AAEE	
OCC#CC[C@H]1CNC[C@@H]1O	1934389336	MCSQAZTXWPBRPF-YUMQZZPRSA-N	155.197	-1.048	30	10	AAEE	
C#CCC(=O)N[C@@H]1CCO[C@@H]1C(N)=O	1957186140	HWKDGUQHJDSZDH-SVRRBLITSA-N	196.206	-1.231	30	10	AAEE	
C#C[C@H](CO)NC(=O)c1c[nH][nH]c1=N	1957187503	ANSWSRRIWHTJRG-RXMQYKEDSA-N	194.194	-1.454	30	10	AAEE	
C[C@H](ON)C(=O)NCC#CCCO	2209149171	RCPROHUFGKLIRU-ZETCQYMHSA-N	186.211	-1.233	30	10	AAEE	
C#CC(=O)N1C[C@H](O)[C@H](O)[C@H](CO)C1	2242190583	YTSWOOFYRVNWDQ-ACLDMZEESA-N	199.206	-2.208	30	10	AAEE	
C#CC(CO)(CO)NC(=O)CC#CC	2242273897	XKGNNCHQAIGONA-UHFFFAOYSA-N	195.218	-1.127	30	10	AAEE	
C=C1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	35307803	DRZDCPGIBPDBFY-JWXFUTCRSA-N	160.169	-1.610	30	10	AAEE	in-vitro
CNC[C@@H](O)Cn1cnc(C#N)n1	61842127	FONOPEDSKXSTOR-ZCFIWIBFSA-N	181.199	-1.270	30	10	AAEE	
N#C[C@H]1C=C[C@H](O)[C@@H](O)[C@@H]1O	198599250	ARFAUENIPAXELJ-XZBKPIIZSA-N	155.153	-1.221	30	10	AAEE	
COCCN(C)C(=N)N=C(N)N	215544632	RVFFBEDNAVQNTN-UHFFFAOYSA-N	173.220	-1.227	30	10	AAEE	
CNC(=O)CSC(=N)N=C(N)N	215781078	UJAXDNORQYNEIM-UHFFFAOYSA-N	189.244	-1.326	30	10	AAEE	
CO[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)C=O	220648491	LJJRZXQRUPLWJR-BDVNFPICSA-N	194.183	-2.725	30	10	AAEE	
C[C@]1(N/C(N)=N\N)CCOC1	229469267	KEVYPYAIQGJBMI-LURJTMIESA-N	158.205	-1.057	30	10	AAEE	
N#C[C@H](N)CN1C(=O)[C@@H]2C[C@H]2C1=O	250682679	ZDVLMYNKCWWUJG-KVQBGUIXSA-N	179.179	-1.158	30	10	AAEE	
N#C[C@H](N)CN1CC[C@@H](O)C1	260581759	CKTSDJVBOUWDBZ-NKWVEPMBSA-N	155.201	-1.096	30	10	AAEE	
N#C[C@@H](N)CN1CCNCCC1=O	261030794	FVUIFXGMIUQXOB-SSDOTTSWSA-N	182.227	-1.341	30	10	AAEE	
COC[C@@H]1O[C@H](O)[C@@H](N)[C@H]1C=O	306483011	KIKCCKOSZOSCRN-AXMZGBSTSA-N	175.184	-1.508	30	10	AAEE	
CCN/C(=N\N)N[C@H]1CC(=O)N(C)C1	307072199	YETWGGKTFXWHKL-LURJTMIESA-N	199.258	-1.354	30	10	AAEE	
C#C[C@H](NN)c1nnn(C)n1	575577529	ZJKCKWHMUVIRNA-BYPYZUCNSA-N	152.161	-1.652	30	10	AAEE	
O=C(O)C(=O)/C=C/[C]1C#CNN1	642837676	LNQUOEVLYXFMQP-UHFFFAOYSA-N	165.128	-1.203	30	10	AAEE	
C#CC[C@H](O)CN[C@H]1CCNC1=O	717878183	FQPIRKIUWXKCMG-YUMQZZPRSA-N	182.223	-1.151	30	10	AAEE	
C[C@H](CN)CN=C1NC(=O)C(=O)N1	722116136	FNURIZLTBJLVJS-SCSAIBSYSA-N	184.199	-1.817	30	10	AAEE	
CNC(C)(C)CN=C1NC(=O)C(=O)N1	722133262	XRWALMOHNHVKKM-UHFFFAOYSA-N	198.226	-1.414	30	10	AAEE	
O=C(C[C-]1C#CON1)N1CCNCC1	725469591	QSROGVHRIXABMD-UHFFFAOYSA-N	194.214	-1.164	30	10	AAEE	
C[C-]1NC#CN/C1=N/[C@H]1CNC(=O)C1	885593592	AUXFKLXXYGLMEI-SSDOTTSWSA-N	191.214	-1.064	30	10	AAEE	
C[C@H](C(=O)C1=C=[N+](C)NN1)C1CNC1	885688667	POJWDQIMYZIHHM-LURJTMIESA-N	195.246	-1.370	30	10	AAEE	
CN1NC#C[C-]1C(=O)[C@@H]1OCC[C@@H]1N	885754177	LSZAPBPBTZKICM-IMTBSYHQSA-N	194.214	-1.385	30	10	AAEE	
CN1CC[C@@H]([N+]2=C=C(CO)NN2)C1=O	885802886	XFTCELMSNVHRJT-SSDOTTSWSA-N	197.218	-2.202	30	10	AAEE	
N#CCNC(=O)CN1C[C@@H]2COC[C@@H]21	1877279398	JHLGXARWNNHKFV-SFYZADRCSA-N	195.222	-1.043	30	10	AAEE	
C#CCC(O)(CO)CO	1879981323	NADVWTDVFAYIAO-UHFFFAOYSA-N	130.143	-1.275	30	10	AAEE	
CN1C[C@H](N)[C@@H](OCC#CCO)C1	1881670202	LSGZXACVVXOOEZ-IUCAKERBSA-N	184.239	-1.360	30	10	AAEE	
C=C[C@H](CO)NC(=O)[C@@H](O)[C@H](C)N	1881808186	VAADJOCCWRYCJX-XVMARJQXSA-N	188.227	-1.642	30	10	AAEE	
N#CCONC(=O)Cn1ccc(=N)[nH]1	1888929419	IJWMCOYPPKMCQP-UHFFFAOYSA-N	195.182	-1.133	30	10	AAEE	
Cn1nccc1C#CC(=O)[C@@H](O)C=O	1891315394	PLGNJFTWUHDLDE-VIFPVBQESA-N	192.174	-1.100	30	10	AAEE	
CC#CC(=O)N1CNC(=O)C1	1923723715	VWMULNHWRDDSLM-UHFFFAOYSA-N	152.153	-1.074	30	10	AAEE	
C#CCNCC(=O)N[C@@H]1C[C@H]1N	1923831672	ZVKGKUQMOPDDIA-RNFRBKRXSA-N	167.212	-1.575	30	10	AAEE	
CN(CC=O)C(=O)Cn1cnnc1	1928685167	MCDUSZWEAXQLRB-UHFFFAOYSA-N	182.183	-1.065	30	10	AAEE	
N#CC[C@@H](N)[C@@H](O)CO	1952244926	OCVKPYGZBYAEIM-UHNVWZDZSA-N	130.147	-1.419	30	10	AAEE	
O=CCN1C[C@H](O)CO1	1953147398	VEEUOWFEWSRWSV-YFKPBYRVSA-N	131.131	-1.207	30	10	AAEE	
C#CCC[C@@H](O)CNC(=O)CNO	1954721998	SUNPUBMCZAJDIB-SSDOTTSWSA-N	186.211	-1.144	30	10	AAEE	
C=CCNC(=O)CN1OC[C@@H](N)C1=O	2209872282	YCUDJTDPSWHRTK-ZCFIWIBFSA-N	199.210	-1.610	30	10	AAEE	
C#CCN(OC)C(=O)C1(OC)CNC1	2241796273	IAKBJFCWUSOQHD-UHFFFAOYSA-N	198.222	-1.002	30	10	AAEE	
C#CC(CO)(CO)NC(=O)CCN	2242273806	WHDDXSPQCJAGBD-UHFFFAOYSA-N	186.211	-2.192	30	10	AAEE	
CC(C)[C@H](N=C(NN)NN)C(=O)O	28243900	RQFYXICWQNFXJQ-BYPYZUCNSA-N	189.219	-1.622	30	10	AAEE	
O=C(O)[C@@H]1CC(=O)N(O)C1=O	39066859	ODGZAAHTGUZDBN-UWTATZPHSA-N	159.097	-1.165	30	10	AAEE	
C#CCNCC(=O)NN1CCOCC1	147665410	AJPMRHQJIKZUBT-UHFFFAOYSA-N	197.238	-1.427	30	10	AAEE	
CN/C(=N/N)NCCCc1nnc[nH]1	164732569	FJYGTSQXCNPCBL-UHFFFAOYSA-N	197.246	-1.224	30	10	AAEE	
O=C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	168842839	OTIVWTQFQXQFRI-MLKOFDEISA-N	192.167	-2.972	30	10	AAEE	
C=CCNCC(=O)N[C@@H]1CNC(=O)C1	229095957	PIMAURLTEVUMFD-ZETCQYMHSA-N	197.238	-1.233	30	10	AAEE	
CN/C(=N\N)N[C@H]1CNC(=O)C1	229400921	FDSZOBIBXLGGRS-SCSAIBSYSA-N	171.204	-2.086	30	10	AAEE	
CN(C/C(N)=N/O)Cc1cn(C)nn1	234286083	NFLYIXYWKVMDGQ-UHFFFAOYSA-N	198.230	-1.007	30	10	AAEE	
C#CCC(=O)N[C@H](CO)C(=O)OC	234595515	DPTZKXKZAWJVQY-ZCFIWIBFSA-N	185.179	-1.340	30	10	AAEE	
CCOC(=O)CNOC(=O)CN	238289181	FVUYLBHQKBHJGK-UHFFFAOYSA-N	176.172	-1.444	30	10	AAEE	
N#CC[C@H]1NC[C@H](CO)OC1=O	260900472	FTTYXDMKJOJFTR-PHDIDXHHSA-N	170.168	-1.224	30	10	AAEE	
CN/C(=N/N)N1CC(CN(C)C)C1	306720608	HHLFAHSHEKYOOR-UHFFFAOYSA-N	185.275	-1.071	30	10	AAEE	
CC#C[C@]12NC(=O)[C@H]1COC[C@H]2O	307291014	LEPJBMZFRXSSGI-BHNWBGBOSA-N	181.191	-1.114	30	10	AAEE	
C=CC[C@@H](CO)NC1=NC(=O)C(=O)N1	320308088	UTVDTJWDBYMGFO-YFKPBYRVSA-N	197.194	-1.475	30	10	AAEE	
NCC([N+](=O)[O-])=[N+]([O-])O	687760674	VZMLMRIKVNLXTJ-UHFFFAOYSA-N	135.079	-1.480	30	10	AAEE	
COCC#CCNC[C@H](O)CO	695797285	QZWGAJQRFAYAFX-QMMMGPOBSA-N	173.212	-1.421	30	10	AAEE	
C#C[C@]1(O)CCN(C[C@H](N)C(=O)O)C1	708166006	SHZQNLVXVCPLLW-CBAPKCEASA-N	198.222	-1.532	30	10	AAEE	
CCOC(=O)/C(=N/O)C(=O)NO	710861877	ZJGFDLBIEHNZNA-ZZXKWVIFSA-N	176.128	-1.115	30	10	AAEE	
NCCCNC(=O)NCC#CC(=O)O	717430355	ACFLGJRSJVPQEZ-UHFFFAOYSA-N	199.210	-1.278	30	10	AAEE	
CN[C@@H]([C]1NC#CN1C)[C-]1NC#CN1	885205474	DVUYQRDIWGOYJE-SSDOTTSWSA-N	189.222	-1.882	30	10	AAEE	
O=C(NC[C-]1C#CON1)C1COC1	885405036	DQKFMMBISNANPO-UHFFFAOYSA-N	181.171	-1.223	30	10	AAEE	
COC1=C([C@H](O)[C@H](C)O)NC#CN1	885448980	WDJZNNPREILWOE-CAHLUQPWSA-N	184.195	-1.345	30	10	AAEE	
C[N+]1=C=C(N2C[C@@H](C#N)CC2=O)NN1	885573032	NWQJGWATVBDTIL-ZCFIWIBFSA-N	192.202	-1.465	30	10	AAEE	
CN1C#C[C-](CN2C[C@@H](O)CC2=O)N1	885754243	PSIBRNCUFBJNJL-QMMMGPOBSA-N	194.214	-1.478	30	10	AAEE	
CN1C#CN[C-]1CN1C[C@H](O)[C@H](O)C1	885850175	NFOVBYDPIPJGLT-OCAPTIKFSA-N	196.230	-2.033	30	10	AAEE	
O=C[C@H](O)C(=O)N1CC[C@@H](O)C1	1866359148	ZCMIBPUTOVGAQZ-RITPCOANSA-N	173.168	-1.861	30	10	AAEE	
C#C[C@H](CC)NC(=O)[C@H](O)CN	1880590166	GFZGHMLGPYYRFQ-RNFRBKRXSA-N	170.212	-1.166	30	10	AAEE	
Cn1nnnc1[C@@H](C#N)C(=O)O	1881012307	IFPUWZDKTGITRS-GSVOUGTGSA-N	167.128	-1.098	30	10	AAEE	
C[C@@H](NC[C@@H](O)CC#N)C(N)=O	1881579504	JSAHZJYBZDLGQT-RITPCOANSA-N	171.200	-1.276	30	10	AAEE	
C=C(CO)CCNC(=O)[C@H](N)CO	1883548674	WTUOJPLOJPRXDK-SSDOTTSWSA-N	188.227	-1.639	30	10	AAEE	
N#CCONC(=O)[C@@H]1COCC[C@@H]1N	1884818769	QZESNGXYVKLFDR-RQJHMYQMSA-N	199.210	-1.078	30	10	AAEE	
C#CC[C@@H](O)[C@H](N)CS(C)(=O)=O	1886377550	FUUAIBRSZMMYPR-RNFRBKRXSA-N	191.252	-1.258	30	10	AAEE	
C[C@H](N)C(=O)N[C@H](C)C#CC(=O)O	1889749766	GRHSOJLJUAGEQN-RITPCOANSA-N	184.195	-1.074	30	10	AAEE	
N[C@]1(C(=O)NCC#CCO)C[C@H](O)C1	1890287216	MZLKBRJNPPTSMX-OTSSQURYSA-N	198.222	-2.050	30	10	AAEE	
C=C[C@H](O)CN1C(=O)C(=O)N(C)C1=O	1891293305	PISWCAOOCPGSOW-YFKPBYRVSA-N	198.178	-1.046	30	10	AAEE	
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C=C[C@H](N)C(=O)N[C@@H](C)CO	1880297870	VFZCNTNSOQCNLJ-WDSKDSINSA-N	158.201	-1.003	30	10	AAEE	
C#CCONC(=O)[C@@H](O)[C@H](C)N	1880596385	VAQPUDCCUBRIBK-WDSKDSINSA-N	172.184	-1.625	30	10	AAEE	
C#C[C@H](N)CO[C@H]1CCNC1=O	1880674023	KGTXBSSZATVADR-BQBZGAKWSA-N	168.196	-1.148	30	10	AAEE	
NC(=O)[C@]1(OCC#CCO)CCNC1	1884831524	QRKGLMKUYHZCEI-VIFPVBQESA-N	198.222	-1.784	30	10	AAEE	
C#CCONC(=O)[C@@]1(O)CCCNC1	1886138830	QCDMGQQHCGFHFS-SECBINFHSA-N	198.222	-1.218	30	10	AAEE	
C#C[C@H](C)NC(=O)[C@@H]1NC[C@H](O)[C@H]1O	1900288669	CUIPSZYAMFZGOZ-RULNZFCNSA-N	198.222	-2.182	30	10	AAEE	
C[C@H]1CN[C@H](C(=O)NO)CN1	1923738340	VURQVOSBJFLYNA-WHFBIAKZSA-N	159.189	-1.558	30	10	AAEE	
C#CC1CN(C[C@H](O)CO)C1	1930572590	CNCOAXMULBRICK-QMMMGPOBSA-N	155.197	-1.095	30	10	AAEE	
C=C[C@@H](CO)NC(=O)CNCCO	1953939874	NTNJPZYATCJGAY-ZETCQYMHSA-N	188.227	-1.769	30	10	AAEE	
N#CCCNC(=O)[C@H](N)C1COC1	1954528108	FKPYVYNUIKCZHI-SSDOTTSWSA-N	183.211	-1.010	30	10	AAEE	
NC(=O)C1(N)CN(CC#CC2CC2)C1	1956376583	FVJGCTQHJOWTQD-UHFFFAOYSA-N	193.250	-1.102	30	10	AAEE	
C#C[C@H](CO)N=c1nc(C)n(C)[nH]1	2209196596	XFDDVJGFECOQAO-SSDOTTSWSA-N	180.211	-1.049	30	10	AAEE	
C[C@H](CO)C(=O)N1CCNC[C@H]1C#N	2241244439	DYALQIBBIZCJNA-HTQZYQBOSA-N	197.238	-1.061	30	10	AAEE	
C#CC(CO)(CO)NCC1CNC1	2242272629	HTGPYXRPUJXOJK-UHFFFAOYSA-N	184.239	-1.848	30	10	AAEE	
CN(C)CCCN/C(N)=N/N	34072232	RHKQSHYHPNNRNX-UHFFFAOYSA-N	159.237	-1.284	30	10	AAEE	
NC(=O)[C@@H](S)O[C@H](S)C(N)=O	59539479	SYRPUFUUIMKGPX-QWWZWVQMSA-N	196.253	-1.515	30	10	AAEE	
C[C@@H](C#N)S(=O)(=O)NN	83918226	UTSSWBXYIDYTKJ-VKHMYHEASA-N	149.175	-1.308	30	10	AAEE	
C#CC(=O)NC[C@H](O)CO	85232318	MQWBMPMGBJPVPP-YFKPBYRVSA-N	143.142	-1.911	30	10	AAEE	
C#C[C@@H](O)[C@H](O)C#C	115176420	MZEDCJORJFRCCD-PHDIDXHHSA-N	110.112	-1.025	30	10	AAEE	
CC#CC[C@@](N)(C(N)=O)C(=O)O	203259945	YOSSGULSWPWUEH-SSDOTTSWSA-N	170.168	-1.333	30	10	AAEE	
NC[C@H](O)[C@@H](O)[C@@H](O)C=O	238806083	IKHXAQXDRKSBCU-VAYJURFESA-N	149.146	-2.773	30	10	AAEE	
Cn1nnnc1C[C@H](N)C#N	260982834	NSBTXEHSGJFZCP-BYPYZUCNSA-N	152.161	-1.397	30	10	AAEE	
N/N=C1\[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	306308724	GDPFHHFAVQDZFP-QWUAYWHNSA-N	192.171	-3.268	30	10	AAEE	
OC[C@@H]1O/C(=N\O)[C@H](O)[C@H]1O	306703565	AVHYWFZJLLOYOD-XXXIWBGBSA-N	163.129	-2.113	30	10	AAEE	in-vitro
C[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1C=O	306708550	SRXJWXKUXNEJPO-KVHXAGQOSA-N	190.195	-2.105	30	10	AAEE	
C#C[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	307378893	CZNHMTJHTGBOTL-ZVPSTABDSA-N	174.152	-2.581	30	10	AAEE	
N#CCS(=O)(=O)N[C@@H]1CC[C@H]1O	307512194	COBFBMWOVPVJQE-PHDIDXHHSA-N	190.224	-1.047	30	10	AAEE	
C=CCNC(=O)[C@H](N)[C@@H](C)O	307647578	CXRKUYMIYXKMAQ-PHDIDXHHSA-N	158.201	-1.003	30	10	AAEE	
C#CC#C/C=C\[C@@H](O)[C@@H](O)CO	307975893	GXHHSLSRXYXWOE-CDLGPUQVSA-N	166.176	-1.107	30	10	AAEE	
CON=CC(=O)N(C)[C@@H](C)C(N)=O	308469844	KBWUOBSWQVKHCX-YFKPBYRVSA-N	187.199	-1.049	30	10	AAEE	
C#CCNC(=O)[C@@H](C(C)=O)C(N)=O	388804887	PSTKXIRRQWEUMG-LURJTMIESA-N	182.179	-1.574	30	10	AAEE	
CN[C@@H](C)[C@H](O)[C-]1NC#CN1C	642831195	LAHWZRZQYOAWSE-BQBZGAKWSA-N	168.220	-1.102	30	10	AAEE	
C#CCNC[C-]1NNC(=O)N1C	642858008	KBWIHVTVTIZARQ-UHFFFAOYSA-N	167.192	-1.142	30	10	AAEE	
C#CC(=O)N1C[C@H](O)[C@H](OC)C1	686246933	NEKFVRCXKWKKCP-NKWVEPMBSA-N	169.180	-1.162	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H]1CNC(=O)C1	718165561	PWPBILRLGMWYHF-RQJHMYQMSA-N	196.206	-1.767	30	10	AAEE	
CN1N=C=C(N)[C-]1C(=O)NO	885255409	RCRJOLBLHXGDNY-UHFFFAOYSA-N	155.137	-1.604	30	10	AAEE	
CN1C#CN[C-]1C[C@H]1CNC[C@@H]1O	885392015	BRDVBKPTGJBEQH-YUMQZZPRSA-N	180.231	-1.100	30	10	AAEE	
CN1C#C[C-](CO[C@H]2CNOC2)N1	885427550	AIGSBCBKZVYHEB-QMMMGPOBSA-N	182.203	-1.151	30	10	AAEE	
CN1NC#C/C1=C1/N=C(C(=O)O)NO1	885663532	LWMXNRLOILHCMN-GQCTYLIASA-N	194.150	-1.416	30	10	AAEE	
O=C1C#C[C-](CN2CCNCC2)NN1	885684576	FTJREWSLDOWAOB-UHFFFAOYSA-N	193.230	-1.939	30	10	AAEE	
C[N+]1=C=C(C(=O)[C@@]2(C)CCNC2)NN1	885687410	FBHSSCUNGNGLRJ-VIFPVBQESA-N	195.246	-1.226	30	10	AAEE	
C[C@H]1CN([C-]2C#CC(=N)NN2)C[C@H]1O	885688288	YWOMISFSFRZYGE-NKWVEPMBSA-N	193.230	-1.123	30	10	AAEE	
CC1=C(CN2C[C@H](O)CO2)NC#CN1	885756133	BLRPZECRGKLGTK-QMMMGPOBSA-N	195.222	-1.063	30	10	AAEE	
CN(C(=O)C[N+]1=C=C(N)NN1)C1CC1	885767986	DXDHEILDFVPZFA-UHFFFAOYSA-N	196.234	-1.888	30	10	AAEE	
O=C1N[C@H](C(=O)NO)CO1	1331796864	PFPGDSTUDYFKEV-REOHCLBHSA-N	146.102	-1.400	30	10	AAEE	
C#CCNCC(=O)N[C@H]1C[C@@H](N)C1	1342172103	XWLSUCJSOXEEBR-OCAPTIKFSA-N	181.239	-1.185	30	10	AAEE	
C#CCOCC(=O)N[C@H]1C[C@H]1N	1881027568	CIQXIHITDQHFFV-RQJHMYQMSA-N	168.196	-1.148	30	10	AAEE	
OCC1(CO)CCN1C[C@@H]1CO1	1881271565	OFHNGUFZWPAQIL-SSDOTTSWSA-N	173.212	-1.186	30	10	AAEE	
C#CCC(=O)N[C@@H](C)[C@H](O)C(=O)O	1881791044	SUOJZKBBIXLNEI-FSPLSTOPSA-N	185.179	-1.040	30	10	AAEE	
C#C[C@@H](N)COC[C@@H](O)C(=O)OC	1881942190	PGCUOYQGWHUJGK-RNFRBKRXSA-N	187.195	-1.503	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H](CO)[C@H](C)O	1882539631	ZRMKRWFTZZMLLD-RRKCRQDMSA-N	188.227	-1.642	30	10	AAEE	
C#CCOCCN[C@@H]1COC[C@H]1O	1882958062	CHJNLJCJLNUYNX-RKDXNWHRSA-N	185.223	-1.015	30	10	AAEE	
C#C[C@H](C)N1C[C@H](O)[C@H](O)[C@H]1CO	1883946230	PESMNBBSGMCPMK-UYXSQOIJSA-N	185.223	-1.594	30	10	AAEE	
C#CC1(O)CCN(C[C@@H](O)CN)CC1	1884561360	UNDMZOCGMDQQQJ-VIFPVBQESA-N	198.266	-1.234	30	10	AAEE	
C[C@@H](N)C#CC(=O)NC(CO)CO	1889816598	LSOPIZLCFLSVQO-ZCFIWIBFSA-N	186.211	-2.194	30	10	AAEE	
N#CC1CN(C(=O)C(N)(CO)CO)C1	1892583341	GMCZZNRVPQNZMF-UHFFFAOYSA-N	199.210	-2.350	30	10	AAEE	
C=C(CO)CCN[C@@H]1CC(=O)NC1=O	1893186297	OHSBTYPBKBOWMD-SSDOTTSWSA-N	198.222	-1.070	30	10	AAEE	
C=C1COC[C@H]1NC[C@H](N)C(=O)O	1918843556	KVTNYZUIPYVZCB-NKWVEPMBSA-N	186.211	-1.057	30	10	AAEE	
C=C1CON(CC(=O)NCCO)C1	1930176596	AHQYTYRMUOPVDA-UHFFFAOYSA-N	186.211	-1.102	30	10	AAEE	
Cc1nnn(C)c1C(=O)[C@@H](O)C=O	1931209989	UWGQEILTFZZJPL-YFKPBYRVSA-N	183.167	-1.134	30	10	AAEE	
OCC#CCNCCn1ncnn1	1934394349	WQOBLGCNDXUBND-UHFFFAOYSA-N	181.199	-1.742	30	10	AAEE	
O=C(O)[C@H]1CNC(=O)N1CC#CCO	1934397485	XHQXJSHSKXVSGU-ZCFIWIBFSA-N	198.178	-1.540	30	10	AAEE	
C#CCONC(=O)[C@@H]1CC[C@@H](O)CN1	2241251630	KPZRQVMFGBIFLW-SFYZADRCSA-N	198.222	-1.220	30	10	AAEE	
C#C[C@H](CO)NCCNC	2241992282	IANQLPRTYZACOL-SSDOTTSWSA-N	142.202	-1.211	30	10	AAEE	
NCC#CCNCC#CCN	34865773	NJLRZRQCFPUHBA-UHFFFAOYSA-N	151.213	-1.500	30	10	AAEE	
CCOC(=O)[C@@H](C=O)NC=O	59544898	QCUQIDBHETURIC-RXMQYKEDSA-N	159.141	-1.137	30	10	AAEE	
N/C(CN[C@@H]1CCC(=O)NC1)=N\O	70606563	SFFHAYGBXHCONP-RXMQYKEDSA-N	186.215	-1.399	30	10	AAEE	
CNC(=O)CCNC/C(N)=N/O	70608446	FYRFYKBVVJJXGO-UHFFFAOYSA-N	174.204	-1.542	30	10	AAEE	
CN(CCN/C(N)=N/N)C1CC1	82955838	VWMCPRSJVIIBPJ-UHFFFAOYSA-N	171.248	-1.141	30	10	AAEE	
C#CC[C@H](N)C(=O)NN1CCOCC1	147691500	OXOJJGRPVXWGCK-QMMMGPOBSA-N	197.238	-1.300	30	10	AAEE	
C=C[C@@H]1CO[C@H]2NC(=O)[C@@H]1NC2=O	238109008	CYLRANFSOLYXRA-OKMMGKLZSA-N	182.179	-1.241	30	10	AAEE	
N#C[C@H]1C(=O)NC[C@@H]1CO	260698315	YOMQDAWVOKVTGL-RFZPGFLSSA-N	140.142	-1.136	30	10	AAEE	
N#C[C@@H](N)CCN1CCNC(=O)C1=O	261071077	PJLJPDBQTIOHKW-LURJTMIESA-N	196.210	-1.814	30	10	AAEE	
C/C(Cc1nnn[nH]1)=N/NC(N)=S	306547479	CJMYBVSCHCGEBT-CLTKARDFSA-N	199.243	-1.049	30	10	AAEE	
C#C[C@]1(O)CCN(CC(N)=O)C1	307170065	ZTLPCWDALQQRTC-QMMMGPOBSA-N	168.196	-1.458	30	10	AAEE	
CN/C(=N\N)NCc1cnnn1C	307245712	WKQLPJVGSJUDDE-UHFFFAOYSA-N	183.219	-1.646	30	10	AAEE	
N/C(CNC1COCCOC1)=N\O	307507151	YZDLFZVYDSPLPQ-UHFFFAOYSA-N	189.215	-1.262	30	10	AAEE	
C#CC(=O)N1C[C@@H](O)C[C@H]1C(N)=O	307517020	IKBNVTDZKZMGQY-WDSKDSINSA-N	182.179	-1.933	30	10	AAEE	
CON=C[C@@H]1ON[C@H](C)[C@H](O)[C@H]1O	308189804	INDUQANEIHNSKT-BWBBJGPYSA-N	190.199	-1.368	30	10	AAEE	
C=C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=NO	379350920	VMEPAZYQLXSEPR-VZFHVOOUSA-N	191.183	-1.924	30	10	AAEE	
N#Cc1nnn(CCC(N)=O)c1N	713464322	LXBKAAXLXXHKNY-UHFFFAOYSA-N	180.171	-1.393	30	10	AAEE	
C[C@H](O)[C@H](O)CNC(=O)CC#N	717351444	WAQSGLKQPDRTNM-NTSWFWBYSA-N	172.184	-1.242	30	10	AAEE	
O=C(O)C#CCNC(=O)NN1CCC1	717535688	DMMZWYVAHLTZDD-UHFFFAOYSA-N	197.194	-1.006	30	10	AAEE	
C#CC[C@H](CO)NCC(N)=O	717740860	SRZDABIVQPPDQT-ZCFIWIBFSA-N	156.185	-1.555	30	10	AAEE	
C#C[C@@H](CO)N[C@H](CN)COCC	718179027	XMNYUQBQACTVOH-DTWKUNHWSA-N	186.255	-1.066	30	10	AAEE	
C#CCNC(=O)[C@@H]1CN(C)C(=O)N1	854257226	KBAXYTPYSNRVGT-LURJTMIESA-N	181.195	-1.241	30	10	AAEE	
C#CCNC(=O)[C@H]1CN(C)C(=O)N1	854257227	KBAXYTPYSNRVGT-ZCFIWIBFSA-N	181.195	-1.241	30	10	AAEE	
CN[C@H](C1=[C]NC#CN1)C1=C=NNN1	885205111	BOOWJAZUUDIMOS-MRVPVSSYSA-N	189.202	-2.093	30	10	AAEE	
O=C(O)[C-]1NC#CN1C[C]1C#CNN1	885206536	XUZGHUGRHINLOL-UHFFFAOYSA-N	190.162	-2.015	30	10	AAEE	
O=C1NCCC[C@@H]1NC[C]1NC#CN1	885210964	IDNNXZQFLUWIKX-ZETCQYMHSA-N	193.230	-1.545	30	10	AAEE	
C=C(CO)C(=O)N[C@H]1CCCNC1=O	1449931606	MJYDHGYMFIHNHF-ZETCQYMHSA-N	198.222	-1.070	30	10	AAEE	
N#CCCNC(=O)[C@@H](O)CN	1880161919	RIVMBNJPLMKOAZ-YFKPBYRVSA-N	157.173	-1.664	30	10	AAEE	
CCn1nnnc1[C@@H](O)C=O	1880418062	KYCOPKQRFUNCHS-BYPYZUCNSA-N	156.145	-1.075	30	10	AAEE	
C#CC#CCNC(=O)[C@@H](O)CN	1880589863	BKHBNHWZWXSPNJ-ZETCQYMHSA-N	166.180	-1.941	30	10	AAEE	
C=C[C@H](N)C(=O)c1nnn(C)n1	1880952554	HDWXSZSCZSDRMQ-BYPYZUCNSA-N	167.172	-1.094	30	10	AAEE	
CC1(C)[C@@H](O)C[C@@]1(N)C(=O)NO	1881244140	NVALYIIZMVNAJQ-MHTLYPKNSA-N	174.200	-1.020	30	10	AAEE	
C=C[C@@H](O)CN(C)C(CO)CO	1881262989	BOGKKBOWEDYHJW-MRVPVSSYSA-N	175.228	-1.182	30	10	AAEE	
CC(C)(C#N)CNC(=O)[C@H](O)CN	1881773330	GDXNRFCMZQKMRN-ZCFIWIBFSA-N	185.227	-1.028	30	10	AAEE	
C#CC(=O)N[C@H]1CC(C(=O)O)=C[C@H]1O	1887271697	OUQVQGXFSORHMC-NKWVEPMBSA-N	195.174	-1.120	30	10	AAEE	
C=CC1(O)CN([C@H]2CN(C)C[C@@H]2O)C1	1891927679	WPTNATDTESHSDD-IUCAKERBSA-N	198.266	-1.106	30	10	AAEE	
C#C[C@H](C)[C@H](N)[C@@H](O)c1nnn(C)n1	1925419685	AXVKJROKMZCVIG-LYFYHCNISA-N	195.226	-1.160	30	10	AAEE	
C=C(COC)[C@H](Cn1cnnn1)NN	1928698092	JRCQFANFANLQHZ-ZETCQYMHSA-N	198.230	-1.292	30	10	AAEE	
C#CCN(CCO)[C@H](CN)COC	1933467168	SYKCZVOBNWKJSJ-SECBINFHSA-N	186.255	-1.112	30	10	AAEE	
O=C(O)CN(O)C(=O)CNCCO	1953938802	GPZHKVXRPYRKOK-UHFFFAOYSA-N	192.171	-2.129	30	10	AAEE	
C#CC1(O)CN(CC(=O)COC)C1	1954841305	WFSHOOORILSEMP-UHFFFAOYSA-N	183.207	-1.118	30	10	AAEE	
CO[C@H](C(=O)NOCC#N)C1CNC1	1956939579	DANPIOGEBRSHAS-ZETCQYMHSA-N	199.210	-1.208	30	10	AAEE	
O=C1C=C[C@H](O)C[C@@]1(O)CCO	13327635	ZNHAIJGMZCDGLQ-XPUUQOCRSA-N	172.180	-1.010	30	10	AAEE	
N#Cc1c(N)nc(N)nc1OCCO	115075925	LNLWTBZUOHKMNI-UHFFFAOYSA-N	195.182	-1.116	30	10	AAEE	
C#CCNC(=O)NOCC(=O)O	135184613	QGIDXHVUQQGTBZ-UHFFFAOYSA-N	172.140	-1.065	30	10	AAEE	
C[C@@H](C=O)[C@H](O)[C@H](O)CO	199323110	LTRSLEDXGXYXEU-JKUQZMGJSA-N	148.158	-1.465	30	10	AAEE	
CC(C)(O)C(=O)/C=N/N=C(N)N	215797033	HYUDDYHOWNKRAR-YCRREMRBSA-N	172.188	-1.414	30	10	AAEE	
C[C@@H](N)C(=O)NCC(=O)NO	220961755	UTJQATZTFMUMNT-GSVOUGTGSA-N	161.161	-2.045	30	10	AAEE	
C#C[C@@H](O)O[C@H](O)C#C	223590679	YDBDMLRVJWIJOF-WDSKDSINSA-N	126.111	-1.094	30	10	AAEE	
N/C(CNC(=O)c1cncnc1)=N\O	229815175	SZMGDGBLJHKQFK-UHFFFAOYSA-N	195.182	-1.047	30	10	AAEE	
N/N=C(/N)c1ccc(=O)[nH]n1	236198838	INHDMDRKICALOI-UHFFFAOYSA-N	153.145	-1.651	30	10	AAEE	
CC(=O)NC[C@@](C)(O)[C@@H](C#N)C(N)=O	238096847	FOLGNWHGYIBTKO-POYBYMJQSA-N	199.210	-1.501	30	10	AAEE	
NC(=O)C1=CC(=O)C(=O)CO1	238627537	MARRKWTYVCKSHV-UHFFFAOYSA-N	155.109	-1.476	30	10	AAEE	
C=C[C@](O)(C=O)[C@@H](O)[C@@H](O)CO	238713700	UAXSVGMKIGOPFX-ACZMJKKPSA-N	176.168	-2.184	30	10	AAEE	
Cc1n[n+](CC(C#N)=NO)c(C)n1N	254306215	GPHBYKLWPAGYTC-UHFFFAOYSA-O	195.206	-1.145	30	10	AAEE	
N#C[C@@]12C[C@@H](NC1=O)C(=O)N2	260432038	DDAPOHBATKXACZ-CVYQJGLWSA-N	151.125	-1.733	30	10	AAEE	
N#C[C@H]1C(=N)/C(=N/O)C(=O)NC1=O	306938258	MNQWSQFHZLQOQT-GPEYDCCQSA-N	180.123	-1.367	30	10	AAEE	
N#CCNC(=O)Cn1ccncc1=O	307337883	UESPYYNBEIVYPX-UHFFFAOYSA-N	192.178	-1.117	30	10	AAEE	
C[C@H](C#N)N(CCO)CC(N)=O	379324068	VXCCJKASRLMTAD-ZCFIWIBFSA-N	171.200	-1.322	30	10	AAEE	
N#CC(=NO)C(=O)NO	387906671	FFCIUZBSCGKNEQ-UHFFFAOYSA-N	129.075	-1.154	30	10	AAEE	
C#CC(=O)N[C@@H]1CC(=O)N(C)C1=O	575543667	RNBDKJRQYGPQKI-RXMQYKEDSA-N	180.163	-1.507	30	10	AAEE	
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C#CCNC(=O)CNCC(=N)NO	1882883652	ADURYPAOQKYBAS-UHFFFAOYSA-N	184.199	-1.719	30	10	AAEE	
C#CCOCCNC[C@@H](N)C(N)=O	1882966227	NAIPKSGHZYTQLH-SSDOTTSWSA-N	185.227	-1.962	30	10	AAEE	
C#CCC1CN(C[C@H](N)C(N)=O)C1	1884021527	NSPQQKSZGXZTAQ-QMMMGPOBSA-N	181.239	-1.246	30	10	AAEE	
C=C[C@@H](N)C(=O)N1CC(=O)N[C@@H](C)C1	1886067500	RWBPEGXZBTTZKF-NKWVEPMBSA-N	197.238	-1.153	30	10	AAEE	
C[C@H](C#N)C(=O)N[C@H]1CNCC[C@@H]1O	1886143823	WIWNBZMXNBORQE-CSMHCCOUSA-N	197.238	-1.015	30	10	AAEE	
N#CC1(F)CN(c2nnc(=N)[nH]n2)C1	1888422359	FMNRYBLGUWJDME-UHFFFAOYSA-N	195.161	-1.269	30	10	AAEE	
C#CC(=O)N1CNC(=O)C1	1923216569	LUEHKWBMWKNFJN-UHFFFAOYSA-N	138.126	-1.465	30	10	AAEE	
C#CC(=O)N1C[C@@H]2C[C@H]1[C@@H](O)[C@@H]2O	1954514529	ZWPBEQPRANLCMO-HMJBSVBGSA-N	181.191	-1.428	30	10	AAEE	
N#CC1CN(C(=O)[C@H](N)CC(=O)O)C1	1956213059	HWOXVEOOWJATQL-ZCFIWIBFSA-N	197.194	-1.230	30	10	AAEE	
C#CC#CCNC(=O)[C@H]1OCC[C@H]1N	1957139881	DYQBTTHEKYVSKU-BDAKNGLRSA-N	192.218	-1.145	30	10	AAEE	
C=C1C[C@@H]1C(=O)N[C@@H](CN)CO	2208866049	KCGUETNAEOKHQN-BQBZGAKWSA-N	170.212	-1.002	30	10	AAEE	
N[C@H]1C[C@H]1C(=O)NCC#CCCO	2209148730	JQRIRRDEDZZSBZ-SFYZADRCSA-N	182.223	-1.164	30	10	AAEE	
C#CC1(O)CN(c2ncn(C)n2)C1	2209199790	JZEVRYIBGCHCHL-UHFFFAOYSA-N	178.195	-1.001	30	10	AAEE	
C#CCN(OC)[C@H](CN)C(=O)O	2241802864	GDHRDUVMNFPWLQ-ZCFIWIBFSA-N	172.184	-1.105	30	10	AAEE	
C#CC[C@@H](N)C(=O)N[C@H]1COC(=O)C1	2242590967	HCQDNMMROMOKMD-RNFRBKRXSA-N	196.206	-1.231	30	10	AAEE	
C[C@H](N)C#CC(=O)NCC(N)=O	2297009046	BOADQFAZTJAFDZ-YFKPBYRVSA-N	169.184	-2.062	30	10	AAEE	
C[C@@H](NC(=O)C/C(N)=N/O)C(N)=O	35797016	SGGXJAVUAKKYLY-GSVOUGTGSA-N	188.187	-1.887	30	10	AAEE	
N#CCCCN(CC(N)=O)CC(N)=O	61806829	UWTXLCGUCGAJTC-UHFFFAOYSA-N	198.226	-1.437	30	10	AAEE	
N/N=C(/N)NC[C@@H]1COCCO1	82955571	LLZGDSPJZYTKGD-RXMQYKEDSA-N	174.204	-1.820	30	10	AAEE	
C[C@H](CS(C)(=O)=O)N/C(N)=N/N	82956049	RVEMYZSPIAVWIW-SCSAIBSYSA-N	194.260	-1.803	30	10	AAEE	
N#CCC(=O)NCS(=O)(=O)O	83340324	HEAFIQRTLYPQOS-UHFFFAOYSA-N	178.169	-1.138	30	10	AAEE	
C[C@@H](C#N)C(=O)N1CC(=O)NC(=O)C1	85086417	MZYAPLUQHBACMH-YFKPBYRVSA-N	195.178	-1.369	30	10	AAEE	
C#C[C@](C)(CO)NCCN	104650900	MUFJLDPFMNJLEJ-SSDOTTSWSA-N	142.202	-1.081	30	10	AAEE	
N#C[C@H](CO)N1CCNCC1	130177450	OATKFLCFRLWSOI-SSDOTTSWSA-N	155.201	-1.224	30	10	AAEE	
CC(=O)NC1=CC(=O)[C@H](CO)[C@@H]1O	238074123	VDVMKZDHFLUGAE-XNCJUZBTSA-N	185.179	-1.442	30	10	AAEE	
NC(N)=Nc1ccc(=O)[nH]n1	238603668	VQVSNSKDVIQKTN-UHFFFAOYSA-N	153.145	-1.325	30	10	AAEE	
N#CC(/C=N/NCCO)=N\O	238695141	HCZJIRINHJPDHQ-KBXRYBNXSA-N	156.145	-1.092	30	10	AAEE	
C#CCON1C(=O)CNC(=O)[C@@H]1C	306259946	JRHZXVPQRKONSY-LURJTMIESA-N	182.179	-1.102	30	10	AAEE	
COC(=O)/C=C/C1=CC(=O)[C@H](O)[C@H]1O	306668166	JZIQIMLNWZYIHZ-JKRGSOBMSA-N	198.174	-1.054	30	10	AAEE	
CC#CC(=O)N[C@H](CO)[C@@H](C)O	307589104	ZKLKMVLLHFRZMS-RNFRBKRXSA-N	171.196	-1.132	30	10	AAEE	
C[C@H](C#N)OCCNC[C@@H](O)CO	308180953	HHZIEGKONDGFOU-HTQZYQBOSA-N	188.227	-1.142	30	10	AAEE	
C[C@@H]1NC(=O)[C@H]([N+](=O)[O-])[C@@H]1O	706570945	LITXVRZIJVOAQR-PZGQECOJSA-N	160.129	-1.489	30	10	AAEE	
C[C@@H](N)[C-]1NOC(=C2C#CNC#C2)N1	885559084	PWTYIHHSYNSTNF-ZCFIWIBFSA-N	189.198	-1.316	30	10	AAEE	
CN1C#C[C-](C(=O)N[C@H]2CCNC2)N1	885687564	NYJFCBFRMSQPQF-ZETCQYMHSA-N	193.230	-1.593	30	10	AAEE	
O[C@H]1CCOC[C@H]1NC[C-]1C#CON1	885892525	XYEANDRYMFAJHA-BDAKNGLRSA-N	197.214	-1.247	30	10	AAEE	
N#C[C@@H](CO)NC(=O)C1(O)COC1	1297879773	FHDRGOMXYCDBPY-YFKPBYRVSA-N	186.167	-2.252	30	10	AAEE	
OCC#CCO[C@H]1CNOC1	1880175612	LJFJPQPCPUOVJR-ZETCQYMHSA-N	157.169	-1.098	30	10	AAEE	
C=C[C@H](NC(=O)CON)C(=O)O	1880959064	SBYDZWHITQAAPZ-BYPYZUCNSA-N	174.156	-1.368	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@H]1C[C@@H]1CO	1880959411	XVAWSPFRIHVGAU-VQVTYTSYSA-N	170.212	-1.003	30	10	AAEE	
O[C@H]1CCN(C[C@H]2CO2)C[C@H]1O	1881085120	YREXXTQLSNVRLV-BIIVOSGPSA-N	173.212	-1.187	30	10	AAEE	
C#C[C@H](C)N1CCNC(=O)[C@@H]1C(N)=O	1886207836	JBVALBJDIYCRGS-BQBZGAKWSA-N	195.222	-1.706	30	10	AAEE	
C#CC[C@@H](CO)N=c1[nH]c(=N)n(C)[nH]1	1892904742	AQKCDSZECVHCIN-LURJTMIESA-N	195.226	-1.554	30	10	AAEE	
C#CCOC1CN(C(=O)C#CCN)C1	1929071428	MZFLUIMMMBMIJG-UHFFFAOYSA-N	192.218	-1.191	30	10	AAEE	
N#CCON[C@H]1CC(=O)NC1=O	1930355384	RCNDZSQDUGNQGE-BYPYZUCNSA-N	169.140	-1.554	30	10	AAEE	
OCC#CCN1CCN(CCO)CC1	1934377811	YBXVMTMMUXEHHG-UHFFFAOYSA-N	198.266	-1.408	30	10	AAEE	
C#C[C@H](CO)N1CC(=O)NC1=O	1953425285	DGWLSMOLYIQVKA-RXMQYKEDSA-N	168.152	-1.468	30	10	AAEE	
CC#CC(=O)NCC1(O)CC(N)C1	1954728370	NIHPBIMLKVTTOK-UHFFFAOYSA-N	182.223	-1.022	30	10	AAEE	
C#C[C@H](CO)N=c1cnc(CO)c[nH]1	1955137548	FEMYQRMNGYAPBV-SSDOTTSWSA-N	193.206	-1.203	30	10	AAEE	
C#C[C@]1(O)CCN(C[C@@H](N)CCN)C1	1955334525	IYZSUXVBEBBHSA-UWVGGRQHSA-N	197.282	-1.268	30	10	AAEE	
C#CC[C@H](CO)NC[C@@H]1COCCN1	1956990252	NNOIIVGGKBKWBZ-NXEZZACHSA-N	198.266	-1.051	30	10	AAEE	
C=C[C@H](N)COc1nnc(=N)[nH]n1	2209173445	TUQTWDJRABJUMS-BYPYZUCNSA-N	182.187	-1.429	30	10	AAEE	
CON(C)CCCNC(=O)C#CCN	2209506219	UHCQNLWQCOBTRW-UHFFFAOYSA-N	199.254	-1.052	30	10	AAEE	
C#C[C@@H]1COCCN1C[C@H](N)C(N)=O	2209902767	NXIXKQAHQNMTLL-SFYZADRCSA-N	197.238	-1.867	30	10	AAEE	
C#CCN(OC)C(=O)[C@@H](O)[C@H](C)N	2241787057	AGRBSDGCKBZGMG-BQBZGAKWSA-N	186.211	-1.282	30	10	AAEE	
C#CC(CO)(CO)n1cnc(=N)[nH]1	2242286804	JAKPGMFHFVNGDH-UHFFFAOYSA-N	182.183	-1.996	30	10	AAEE	
C[C@H](O)[C@](O)(CO)[C@H](O)C=O	6030284	SQLXNBIMKPWGCT-KVQBGUIXSA-N	164.157	-2.350	30	10	AAEE	
C#CC(=O)NCCS(N)(=O)=O	40378246	OAVFUSCBDWEVRP-UHFFFAOYSA-N	176.197	-1.976	30	10	AAEE	
C[C@@H](C#N)CN(CC(N)=O)CC(N)=O	61806866	WLBPWJZAJUOAMU-LURJTMIESA-N	198.226	-1.581	30	10	AAEE	
[N-]=[N+]=NC[C@@H](O)[C@@H](O)[C@H](O)C=O	218028747	KKDXOMSEXAKHSU-UOWFLXDJSA-N	175.144	-1.422	30	10	AAEE	
C=CCCNC(CO)(CO)CO	222414225	LARHEJQLCCZTHA-UHFFFAOYSA-N	175.228	-1.132	30	10	AAEE	
C=CCCNC[C@H](O)C(N)=O	228684868	WQVUTCQKGNCFQX-LURJTMIESA-N	158.201	-1.002	30	10	AAEE	
O=C[C@@H](O)[C@H](O)OP(=O)(O)O	238714841	BJOZAVFUJAFEJJ-PWNYCUMCSA-N	186.056	-2.026	30	10	AAEE	
O=C[C@@H]1O[C@H](O)[C@@](O)(CO)[C@H]1O	306169479	DLAPTDSJPIWKIY-OMMKOOBNSA-N	178.140	-3.013	30	10	AAEE	
N/N=C(\N)N1CCC[C@@](O)(CO)C1	306339266	ZDPZJORYMOGVAA-ZETCQYMHSA-N	188.231	-2.006	30	10	AAEE	
O/N=C1\CO[C@H]2O[C@@H]1[C@H](O)[C@H]2O	306638428	CASBLKIZSYAREY-JWIFCHAFSA-N	175.140	-1.707	30	10	AAEE	
CN(O)C(=O)[C@H]1CNC(=O)C1	307011127	KODGNVLPMOSTTA-SCSAIBSYSA-N	158.157	-1.030	30	10	AAEE	
C#CCC(=O)N(C)C[C@H](O)CN	308073459	DCLHWOJWUKLUSA-SSDOTTSWSA-N	170.212	-1.212	30	10	AAEE	
C#CC[C@@H](NC(=O)C(=O)O)C(N)=O	379376394	SZDHCBXLLBDSJZ-SCSAIBSYSA-N	184.151	-1.936	30	10	AAEE	
CC[C@H](N/C(=N/C1CC1)NN)C(N)=O	393656287	GMYFRXQJXAUBEV-LURJTMIESA-N	199.258	-1.178	30	10	AAEE	
C#C[C@@H](CO)NCc1nnn(C)n1	718199164	YHFAVFQTNRAJQZ-LURJTMIESA-N	181.199	-1.706	30	10	AAEE	
C[C@H](N)C1=C=[N+](CC(N)=O)NN1	885308639	RYHNSUIAYVQSEG-BYPYZUCNSA-O	170.196	-2.592	30	10	AAEE	
NC1(CNC(=O)[C-]2C#CON2)CC1	885389271	JKBGPPURPSIKAF-UHFFFAOYSA-N	180.187	-1.378	30	10	AAEE	
CN1C#CN(CCCN)[C-](O)C1=O	885428061	XSDSFVHEYNQJTG-UHFFFAOYSA-N	182.203	-1.110	30	10	AAEE	
CN1NNN/C1=C1/C#CC(N)=C=C1N	885559118	QWWDHOBWDYKOGB-SOFGYWHQSA-N	190.210	-2.042	30	10	AAEE	
CC1=NC#C/C(=C2/NNC(=N)N2N)N1	885573141	LMCSDWFAGCRYDP-AATRIKPKSA-N	191.198	-1.644	30	10	AAEE	
COC(CNC(=O)[C@H](O)C=O)OC	1866087685	XFAFIBZHWGCBCI-RXMQYKEDSA-N	191.183	-1.719	30	10	AAEE	
C=C[C@H](N)COC[C@@H](O)CO	1880174064	LBSMZVCZCAZUTF-BQBZGAKWSA-N	161.201	-1.131	30	10	AAEE	
C#C[C@H](C)NC(=O)[C@H](O)[C@@H](C)N	1880594431	AVBDEFAKFITMAM-RRKCRQDMSA-N	170.212	-1.168	30	10	AAEE	
Cn1c(C(=O)NO)cnc1CN	1880796442	DUXTWAYSOBAKHL-UHFFFAOYSA-N	170.172	-1.002	30	10	AAEE	
N#CCNC(=O)[C@@H]1C[C@@H](O)CCN1	1881957216	RWZWESRQTZMIDK-BQBZGAKWSA-N	183.211	-1.261	30	10	AAEE	
C#CC[C@H](N)C(=O)NCC1(O)CC1	1882739715	WUERYZMFQQJECB-ZETCQYMHSA-N	182.223	-1.022	30	10	AAEE	
C=CC1(O)CN(C[C@@H](O)CCN)C1	1883354508	CRFBSSNGPXQXEM-QMMMGPOBSA-N	186.255	-1.071	30	10	AAEE	
C#CCN(C[C@@H](N)C(=O)OC)OC	1892373919	UZSIKQALUDXZFW-SSDOTTSWSA-N	186.211	-1.017	30	10	AAEE	
CN=C(NN)NC1CN(C(N)=O)C1	1917781927	LTLOGWBYDIHWFW-UHFFFAOYSA-N	186.219	-2.212	30	10	AAEE	
N[C@H](CO)CC(=O)NO	1923195677	JLQXAYFCQBGOBA-VKHMYHEASA-N	134.135	-1.799	30	10	AAEE	
C#CCN(CC#N)C(=O)[C@@H](N)CO	1931765788	DCSNGUVYKDSDMW-ZETCQYMHSA-N	181.195	-1.709	30	10	AAEE	
C#CCN(CCO)C[C@](C)(O)CN	1933467339	VOZUBUPTUYCQQD-SECBINFHSA-N	186.255	-1.376	30	10	AAEE	
CN1C[C@H](O)[C@H](NOCC#N)C1	1935078625	YJKBCAAHPLEJGK-RQJHMYQMSA-N	171.200	-1.294	30	10	AAEE	
CN(CC#CCO)CCC(N)=O	1953622932	KFMAGYDLHZZVOR-UHFFFAOYSA-N	170.212	-1.211	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H](F)CCN	1954369627	WOSHALPRAMLSFV-RNFRBKRXSA-N	188.202	-1.216	30	10	AAEE	
C[C@H](N)CCCN=C1NC(=O)C(=O)N1	1955546739	FMKCRJARNGMKDA-YFKPBYRVSA-N	198.226	-1.284	30	10	AAEE	
CNC1(C(N)=O)CN(C[C@H](C)C#N)C1	1956373746	WNVCAYPAZDAEGF-SSDOTTSWSA-N	196.254	-1.095	30	10	AAEE	
C[C@@H](C=O)N1CC2(CNC(=O)CO2)C1	2242213304	IEHIXCPMPONRFA-ZETCQYMHSA-N	198.222	-1.225	30	10	AAEE	
NCC#CC(=O)N[C@@H]1COC(=O)C1	2242586180	UDGWUEXXVSMXCB-LURJTMIESA-N	182.179	-1.620	30	10	AAEE	
C=C(CO)[C@H](O)CO	14591194	PGARYUHLQUORKU-RXMQYKEDSA-N	118.132	-1.112	30	10	AAEE	biogenic,in-vitro
N#CCNC(=O)C(N)=O	37243510	KDEXZRQKTCPSQE-UHFFFAOYSA-N	127.103	-1.889	30	10	AAEE	
O=CC(F)(F)[C@H](O)[C@H](O)CO	59578846	WFMBOGWJPNESIL-QWWZWVQMSA-N	170.111	-1.465	30	10	AAEE	
C#CC(C)(C)NC(=O)[C@@H](N)CC(N)=O	69682608	CIDNVQRRAPOXAU-LURJTMIESA-N	197.238	-1.283	30	10	AAEE	
N/N=C(/N)NC(CO)CO	83695857	FDQIIJXNKXRKHJ-UHFFFAOYSA-N	148.166	-2.882	30	10	AAEE	
N#CCS(=O)(=O)NNC(N)=S	83922827	PLOSWWRZGUBHIJ-UHFFFAOYSA-N	194.241	-1.822	30	10	AAEE	
C[C@H]1CO[C@@H](CO)CN1/C(N)=N/O	88094906	VGEUUNWMRFFXEM-NTSWFWBYSA-N	189.215	-1.228	30	10	AAEE	
N#C[C@]1(C(N)=O)[C@H](O)COC[C@@H]1O	106090774	YSTXKHMFRRTPBB-KCQQBQQISA-N	186.167	-2.266	30	10	AAEE	
N#C[C@@H]1CNCCN1C[C@H](O)CO	122364857	XNLNCUHMGBJHIR-SFYZADRCSA-N	185.227	-1.863	30	10	AAEE	
NC(N)=N/C(N)=N/[C@@H]1C[C@H]2CC[C@H]1O2	215861195	LDMRDGAFFJDMSH-HSUXUTPPSA-N	197.242	-1.106	30	10	AAEE	
CO[C@@H]1CN(/C(N)=N/N)C[C@H]1OC	234779783	MNAUNWVCJIBZQM-PHDIDXHHSA-N	188.231	-1.480	30	10	AAEE	
C/N=C(\NC)N[C@H](C)C(N)=O	306158547	NPNZHSGUSSKONL-SCSAIBSYSA-N	158.205	-1.345	30	10	AAEE	
C[C@H](NC(=O)[C@H]1CCO1)C(=O)NO	307007432	GPWRMAOBVOUJJK-CRCLSJGQSA-N	188.183	-1.215	30	10	AAEE	
CO/N=C1/CO[C@H](CO)[C@@H](O)[C@@H]1O	307106625	DVPNVMDRASFXGU-BMBVKYQDSA-N	191.183	-1.898	30	10	AAEE	
Cn1cc(CN/C(N)=N/O)nn1	307331067	ONHHAYUPWLWDPE-UHFFFAOYSA-N	170.176	-1.391	30	10	AAEE	
COCCN(CC(N)=NO)C(N)=O	316885843	QLOKUONENKFWQL-UHFFFAOYSA-N	190.203	-1.240	30	10	AAEE	
C#CC(=O)N(CCO)C[C@@H](C)O	379319503	QWSPRZQLFRETPD-SSDOTTSWSA-N	171.196	-1.179	30	10	AAEE	
C=CCOCC(=O)Nn1cn[nH]c1=N	379575976	MTLBANCNSMGTKP-UHFFFAOYSA-N	197.198	-1.037	30	10	AAEE	
O=CCN1CCN2C[C@@H](O)C[C@H]2C1	405318762	SSZYSKKVRNDJIO-IUCAKERBSA-N	184.239	-1.064	30	10	AAEE	
C/N=C(/NN)N1CCNC(=O)C[C@H]1C	606273671	AGVYHSZWHZHAIY-ZCFIWIBFSA-N	199.258	-1.354	30	10	AAEE	
C#C[C@H](C)OC(=O)C1(O)CNC1	642835318	HZHZQRRMTKDVTF-LURJTMIESA-N	169.180	-1.114	30	10	AAEE	
CO[N+]([O-])=CC(=O)N/C=C\C(N)=O	687728507	WWUHEQGWFDDSQX-VMALSYGPSA-N	187.155	-1.756	30	10	AAEE	
C#CC[C@@H](O)CNC[C@@H](N)C(=O)O	717944674	VDTSCHKNLCWYDQ-RNFRBKRXSA-N	186.211	-1.628	30	10	AAEE	
O=C1NC(=NC2[C@H]3CNC[C@H]23)NC1=O	722116434	OWTRIMSPOLESMY-IMJSIDKUSA-N	194.194	-2.194	30	10	AAEE	
C#CCOC(=O)CN1CC(=O)NC1=O	732356517	HYQDXROCJKVMDM-UHFFFAOYSA-N	196.162	-1.285	30	10	AAEE	
C[C@H](C#N)OC(=O)C1=C=[N+](C)NN1	885374935	XLOWDFZKHKKQGL-RXMQYKEDSA-N	181.175	-1.340	30	10	AAEE	
CN1C(=N)NC2=C(C(=O)O)C#CN[C-]21	885589601	RHPLYVUWVWMUFE-UHFFFAOYSA-N	191.170	-1.152	30	10	AAEE	
CN(CCO)[C-](O)C1=C=NC#C[C-]1N	885757486	QKNNPXGHNYOMJO-UHFFFAOYSA-N	193.206	-1.166	30	10	AAEE	
CN(C/C=N/O)C(=O)C1=C=[N+](C)NN1	885843549	ZNFUAZPEAFOPIN-FPYGCLRLSA-O	198.206	-1.877	30	10	AAEE	
C[C@H]1CN(C(=O)[C@@H](O)C=O)CCN1	1866358720	MQFVQIDGARFIEZ-BQBZGAKWSA-N	186.211	-1.634	30	10	AAEE	
C#C[C@H](C)NC(=O)[C@H](O)[C@H](C)N	1880594430	AVBDEFAKFITMAM-LYFYHCNISA-N	170.212	-1.168	30	10	AAEE	
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N#C[C@@]1(NCCO)CCOC[C@@H]1N	1929554727	QHFINMGPWVPKAH-YUMQZZPRSA-N	185.227	-1.422	30	10	AAEE	
C#CCN(C)CCN[C@H]1COC[C@H]1N	1930123375	HSXSHCBHLQZFQW-ZJUUUORDSA-N	197.282	-1.133	30	10	AAEE	
N#C[C@H](N)[C@@H]1COCCN1	1953171851	SGCPODYICHSWDQ-WDSKDSINSA-N	141.174	-1.174	30	10	AAEE	
NOCC(=O)N(O)CCC(=O)O	1953586259	LDPSYQNQFGSBRS-UHFFFAOYSA-N	178.144	-1.431	30	10	AAEE	
C#CCN(OC)C(=O)[C@H]1C[C@@H](O)CN1	2241789534	QBGSNIRWAIJVBQ-HTQZYQBOSA-N	198.222	-1.268	30	10	AAEE	
C=CCC1(O)CN(C[C@@H](N)CO)C1	2241799368	RSAGDHWDFILAAV-MRVPVSSYSA-N	186.255	-1.071	30	10	AAEE	
C#CCN(OC)C(=O)C1(CN)COC1	2241802699	BYOOROXHNPGSOV-UHFFFAOYSA-N	198.222	-1.015	30	10	AAEE	
CN(O)C(=O)CS(C)(=O)=O	2242414591	LBNNVUXKQIPVSR-UHFFFAOYSA-N	167.186	-1.121	30	10	AAEE	
O=C[C@H](O)[C@H](O)C(=O)O	34194041	JYPFTOPPKDHQEW-HRFVKAFMSA-N	134.087	-2.008	30	10	AAEE	
CC(=O)C1=C(N)CNC1=O	104639980	HQSOMFZRPUJAFS-UHFFFAOYSA-N	140.142	-1.082	30	10	AAEE	
N/N=C1\[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	143967274	GDPFHHFAVQDZFP-NCRNARHFSA-N	192.171	-3.268	30	10	AAEE	
CN/C(=N/N)NCc1nccn1C	164718505	OKKDTQJYAGIECC-UHFFFAOYSA-N	182.231	-1.041	30	10	AAEE	
S[C@H]1B2[B][B][B][B][B][B][B][B][C@]1(S)[B]2	198053209	LOSWAGNCFBISMX-NCGGTJAESA-N	199.300	-3.334	30	10	AAEE	
C#C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	200429157	ZAEJKEDRBYAUHS-GWVFRZDISA-N	188.179	-2.538	30	10	AAEE	
C[C@@H](CC(N)=O)N/C(N)=N/O	220603243	OTBYBKHHGMNSNB-VKHMYHEASA-N	160.177	-1.456	30	10	AAEE	
N#CC[C@@H](O)[C@@H](O)C(=O)CO	223294172	JZNLQQGTGIBCLH-INEUFUBQSA-N	159.141	-1.817	30	10	AAEE	
O=C(O)[C@H](CO)/N=C/[C@@H](O)CO	238714825	UMWJBKHYVBAHRE-ZYTYVGCWSA-N	177.156	-2.144	30	10	AAEE	
C#CC(=O)N1CC[C@H](NC(N)=O)C1	306433019	VLKQYRQNMJAJDP-LURJTMIESA-N	181.195	-1.111	30	10	AAEE	
C=CC[C@H](CO)NC(=O)C(=O)NC	308487485	PRGBJPNIWBHZPY-ZCFIWIBFSA-N	186.211	-1.214	30	10	AAEE	
C#C[C@@H](O)[C@H]1Cn2cnnc2CN1	575486990	JFYXBVHPXPEJAU-RNFRBKRXSA-N	178.195	-1.256	30	10	AAEE	
C=CCOCC(=O)NC1=NCC(=O)N1	591436411	DBHCZGXTJZBVPL-UHFFFAOYSA-N	197.194	-1.209	30	10	AAEE	
N#CCNC(=O)[C@H]1OCC[C@@H]1CN	715321489	UOLCXFQCSNUXIH-RQJHMYQMSA-N	183.211	-1.010	30	10	AAEE	
C#CC[C@H](O)CNC[C@@H](O)CO	717865181	BIIODZJARBIBGO-JGVFFNPUSA-N	173.212	-1.687	30	10	AAEE	
C#C[C@@H](CO)NCc1cn(C)nn1	718122465	FAPWLXIKLFAGSV-ZETCQYMHSA-N	180.211	-1.101	30	10	AAEE	
O=C(NC[C@@H]1CCCN1)[C]1C#CNN1	885211108	QJLAITUJOUDLKJ-ZETCQYMHSA-N	193.230	-1.545	30	10	AAEE	
CN1NN=C=C1C(=O)[C@@H]1COCCO1	885841435	ZRYCNIKCSVPQGD-ZETCQYMHSA-N	197.194	-1.111	30	10	AAEE	
C#C[C@@H](C)NC(=O)C1(O)COC1	1155140162	OYCVGOORCWIRPJ-ZCFIWIBFSA-N	169.180	-1.114	30	10	AAEE	
C#CCNC[C@@H](C)N(C)C(=O)C(N)=O	1319523521	BKPUYFMXCZTSSY-SSDOTTSWSA-N	197.238	-1.459	30	10	AAEE	
CON=CC(=O)Nn1ccnn1	1449982997	PXKTUMVOTXQZFS-UHFFFAOYSA-N	169.144	-1.020	30	10	AAEE	
C#C[C@@H](CS(=O)(=O)CC)NN	1880344983	CTYIILAWLGOULA-LURJTMIESA-N	176.241	-1.114	30	10	AAEE	
C=C[C@H](N)C(=O)NC[C@H](O)CF	1880957836	BOSRKUDJZHDWGF-RITPCOANSA-N	176.191	-1.054	30	10	AAEE	
C#CC(=O)N1C[C@H](O)[C@H](O)C1(C)C	1882319135	LWPVWEIQLSSLKF-XPUUQOCRSA-N	183.207	-1.038	30	10	AAEE	
C#CC(=O)N1CC[C@H](O)[C@@H](C(=O)O)C1	1885435577	UJEBUDFWNYIREE-BQBZGAKWSA-N	197.190	-1.086	30	10	AAEE	
NCC#CC(=O)N[C@@H]1CCNC(=O)C1	1886740606	GHKMZOZEFWWXQL-SSDOTTSWSA-N	195.222	-1.657	30	10	AAEE	
C[C@H](N)C#CC(=O)N1CC(C)(O)C1	1889800420	VYPVZIKXFCSHFA-ZETCQYMHSA-N	182.223	-1.070	30	10	AAEE	
C#C[C@@H](O)[C@H](CN)OC	1893546121	JSKXGTNBWLJWGW-RITPCOANSA-N	129.159	-1.046	30	10	AAEE	
N#CC[C@H](O)CN1CC(N)(C(N)=O)C1	1903900150	RJZMENDSQWQJIS-LURJTMIESA-N	198.226	-2.241	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@]2(C)CCN2)C1	1917139628	BJKOEJQZDUHITK-VIFPVBQESA-N	194.234	-1.055	30	10	AAEE	
CN=C(NC)N1CC[C@H](C(N)=O)C1	1921784968	HVWJMYHDEPABMV-LURJTMIESA-N	184.243	-1.001	30	10	AAEE	
C[C@@H](O)[C@@H](N)C(=O)N(C)O	1953175539	HSNSCHGSNYTKHQ-QWWZWVQMSA-N	148.162	-1.458	30	10	AAEE	
Cc1nnc(O)n(CC=O)c1=O	1953764536	KASJMXLBPYUVBO-UHFFFAOYSA-N	169.140	-1.149	30	10	AAEE	
N[C@H]1CC[C@@H]1N=C1NC(=O)C(=O)N1	1954536676	ROUAEQNGZQYRPH-IMJSIDKUSA-N	182.183	-1.922	30	10	AAEE	
C#CC1CN(c2nnc(=N)[nH]n2)C1	2209172745	JAUWOZLOISFWHC-UHFFFAOYSA-N	176.183	-1.251	30	10	AAEE	
COCC#C[C@@H](O)[C@H]1COCCN1	2209260776	KGMGYWBPCFXDIR-RKDXNWHRSA-N	185.223	-1.015	30	10	AAEE	
C#CCOC[C@H](O)CN1CCNCC1	2241626844	ISGMXLZATLNYPB-SNVBAGLBSA-N	198.266	-1.098	30	10	AAEE	
C=CC1(O)CN(C[C@@H](N)CO)C1	2241777499	FCMWNKZOOBQKOL-SSDOTTSWSA-N	172.228	-1.461	30	10	AAEE	
C=CC1(O)CN(C[C@H](N)CO)C1	2241785982	FCMWNKZOOBQKOL-ZETCQYMHSA-N	172.228	-1.461	30	10	AAEE	
C#CC(CO)(CO)N[C@H](C)[C@H](C)N	2242289705	SFDUWEFIZBVXEN-JGVFFNPUSA-N	186.255	-1.332	30	10	AAEE	
C=C1CN(C[C@H]2NCC[C@@H](O)[C@H]2O)C1	2297143985	XHTRHBZWGQGXEP-BBBLOLIVSA-N	198.266	-1.058	30	10	AAEE	
NCCCC[C@@H](N)C(=O)NO	4507540	NZWPVDFOIUKVSJ-RXMQYKEDSA-N	161.205	-1.052	30	10	AAEE	
CO/C(N)=N/S(=O)(=O)N(C)C	13808076	BXRZUIXHNZEUTC-UHFFFAOYSA-N	181.217	-1.246	30	10	AAEE	
C#CC(=O)NC(C)(C)C(N)=O	17537930	JOHMFRBOOKHCNB-UHFFFAOYSA-N	154.169	-1.000	30	10	AAEE	
CO[C@@H](C=O)[C@H](OC)[C@H](O)CO	34315766	RTNZMCCAPWYVBP-DSYKOEDSSA-N	178.184	-1.432	30	10	AAEE	
N/N=C(/N)c1cn[nH]n1	87601944	LHMPXBMYVSXCAQ-UHFFFAOYSA-N	126.123	-1.616	30	10	AAEE	
O=C[C@H](O)[C@H](F)[C@@H](O)CO	144665700	PHTXLWFZUASDIV-YUPRTTJUSA-N	152.121	-1.763	30	10	AAEE	
CCN/C(=N/N)NCCC(N)=O	165047128	LYWJYJSKMJVGJB-UHFFFAOYSA-N	173.220	-1.709	30	10	AAEE	
C[C@@H](NS(C)(=O)=O)C(=O)NO	197620948	SBJLBBSWEFBDCX-GSVOUGTGSA-N	182.201	-1.571	30	10	AAEE	
CC#CC(=O)N1CCNC[C@@H]1C(=O)O	232593733	DTWIHYKLQCGBTP-SSDOTTSWSA-N	196.206	-1.105	30	10	AAEE	
C=C(CNC)CN1C[C@H](O)[C@H](O)C1	234365419	JUGNKMCTZMGCOE-DTORHVGOSA-N	186.255	-1.201	30	10	AAEE	
CNNC(=N)N=C1NC(=O)C(=O)N1	238307121	PQQNNHXKAVJZMN-UHFFFAOYSA-N	184.159	-2.753	30	10	AAEE	
N[C@H](C=O)C[C@H](O)[C@@H](O)CO	238605261	QDZDTHZHDAHQMY-ZLUOBGJFSA-N	163.173	-2.383	30	10	AAEE	
CN1CC(=O)N(C[C@H](N)C#N)C(=O)C1	261024933	DQJDOHFZEFLJSD-ZCFIWIBFSA-N	196.210	-1.862	30	10	AAEE	
C#CCC(=O)NCC1(O)CNC1	300717138	MFPSKQAXCZIVBV-UHFFFAOYSA-N	168.196	-1.540	30	10	AAEE	
CC(=O)N1CCOC[C@@H]1/C(N)=N/O	306286781	DUMNUVFLVZZHLR-ZCFIWIBFSA-N	187.199	-1.020	30	10	AAEE	
CC#CC(=O)N(C)CC(N)=O	306407983	HLWPKLSTQAQWCX-UHFFFAOYSA-N	154.169	-1.047	30	10	AAEE	
N/N=C(\N)SCc1nnn[nH]1	306460033	HJHRWJQGYVYEIF-UHFFFAOYSA-N	173.205	-1.379	30	10	AAEE	
N#CCNC(=O)CNC(=O)CC#N	308394818	CSFVYEIZWYVQJE-UHFFFAOYSA-N	180.167	-1.344	30	10	AAEE	
C[C@@H](O)CN1C#CN[C-]1C(N)=S	642824191	VWQXAFODEKBKBN-RXMQYKEDSA-N	184.244	-1.034	30	10	AAEE	
CN1CC[C@H]1CNC(=O)C#CCN	712550829	XCNSYRBWOWMWSZ-QMMMGPOBSA-N	181.239	-1.231	30	10	AAEE	
O=C(NCC#CCO)[C@]12CNC[C@@H]1C2	717481514	PZSOKXWZEYGPIA-WCBMZHEXSA-N	194.234	-1.292	30	10	AAEE	
C[C@@H](C(N)=O)N(C)C(=O)C#CCN	717542620	BAWIDTMWMBLSHK-LURJTMIESA-N	183.211	-1.719	30	10	AAEE	
OC[C@H](O)CNCC[C@@H]1CO1	718614358	QUJJAPMFVDKRHN-RNFRBKRXSA-N	161.201	-1.282	30	10	AAEE	
NCCN=C1NC(=O)C(=O)N1	722059667	SNOSYIQJYPTQRJ-UHFFFAOYSA-N	156.145	-2.453	30	10	AAEE	
N[C@@H](CC1=C=S=[C]N1)[C-]1NC#CN1	885211258	WEOFDQGOOOIOLR-ZETCQYMHSA-N	192.247	-1.437	30	10	AAEE	
CN1N=C=C(O)[C-]1/C=N/NC(=N)N	885404460	XCCUSALKYXCMDA-XNWCZRBMSA-N	181.179	-1.041	30	10	AAEE	
N=C=C1C#CN=C(N2CC(CO)C2)N1	885558107	LKVUFTUXUZBANW-UHFFFAOYSA-N	190.206	-1.037	30	10	AAEE	
OCC[C-]1NO/C(=C2\C#CC#CN2)N1	885571085	WTQDINHKOAQSMH-VQHVLOKHSA-N	190.182	-1.281	30	10	AAEE	
C#CCNC[C@H]1NNC(=O)N1C	953028813	IJLAHYMTUNFQTC-LURJTMIESA-N	168.200	-1.305	30	10	AAEE	
C[C@@H]1NC[C@@]1(O)C=O	1879946519	HMWCOBGBOJSKQB-CRCLSJGQSA-N	115.132	-1.092	30	10	AAEE	
N#C[C@H](N)[C@H]1CNCCO1	1880120797	INQDXVHYZLLXKL-NTSWFWBYSA-N	141.174	-1.174	30	10	AAEE	
C=C(C)CONC(=O)[C@H](O)CN	1880591415	UDEHYOJMVHGILJ-ZCFIWIBFSA-N	174.200	-1.070	30	10	AAEE	
C#CCNC(=O)CNC(=O)CNO	1882884560	LOWSRQWJXRKFAR-UHFFFAOYSA-N	185.183	-2.169	30	10	AAEE	
C#C[C@]1(O)CCN(C[C@H](O)[C@@H](C)N)C1	1884557094	XVNKNHXSKYGIFZ-UTLUCORTSA-N	198.266	-1.236	30	10	AAEE	
C#CCC(=O)N1CC2(CNC(=O)N2)C1	1884946501	QHOHFEMUWGAVOC-UHFFFAOYSA-N	193.206	-1.097	30	10	AAEE	
C#CC#CC1CN(C(=O)[C@@H](N)CO)C1	1887354058	ZHFBAYWYSSRYON-VIFPVBQESA-N	192.218	-1.599	30	10	AAEE	
N#CCNC(=O)[C@]1(O)CCNC[C@@H]1O	1893842558	VDVHDGCVCMSLQQ-XPUUQOCRSA-N	199.210	-2.289	30	10	AAEE	
C#C[C@H](C)N1CC(=O)NC[C@@H]1C(=O)O	1925523618	ZGAWLXOZFIXBNW-NKWVEPMBSA-N	196.206	-1.107	30	10	AAEE	
C#CC1CN(C(=O)[C@@H](N)CO)C1	1931754625	GKBAONOIKKEJAJ-ZETCQYMHSA-N	168.196	-1.602	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H](N)CO	1931763179	JVFCJZIAELMJAL-NTSWFWBYSA-N	172.184	-2.584	30	10	AAEE	
N[C@@H](CO)C(=O)NCC#CCO	1931763295	LQTBQXMXPAMLHY-LURJTMIESA-N	172.184	-2.582	30	10	AAEE	
COC(=O)[C@H](CN)OCC#CCO	1934391969	QQNPDXJMHAQEKL-ZETCQYMHSA-N	187.195	-1.501	30	10	AAEE	
C#C[C@@H](CO)NC(=O)NCCOC	1954097524	JTUGZPYHNAGOFL-ZETCQYMHSA-N	186.211	-1.074	30	10	AAEE	
C#C[C@H](CO)NC(=O)C(C)(C)ON	1954429456	GPUHOCXFBDBIRW-ZCFIWIBFSA-N	186.211	-1.234	30	10	AAEE	
NCC#CC(=O)N[C@@H]1CN2CC[C@H]1C2	1955315662	IBZDAOVSZOZQJK-DTWKUNHWSA-N	193.250	-1.231	30	10	AAEE	
C[C@@](O)(CO)CN1CCNC[C@H]1C#N	1956565470	GUSWMZWTVYQMTK-BDAKNGLRSA-N	199.254	-1.473	30	10	AAEE	
COCCn1nnnc1CNCC#N	1956730103	SMMHMGOMXJPIJU-UHFFFAOYSA-N	196.214	-1.067	30	10	AAEE	
C#C[C@]1(O)CCN(CC2(N)COC2)C1	1957033149	IWWWHBCWHGGHAK-JTQLQIEISA-N	196.250	-1.216	30	10	AAEE	
C#C[C@H]1COCCN1C[C@H](N)CO	2209322709	OXULGNAQXNDIBY-IUCAKERBSA-N	184.239	-1.360	30	10	AAEE	
C#CC(CO)(CO)NC(=O)/C=C\CN	2242272230	BWWVEKDARFIDSF-ARJAWSKDSA-N	198.222	-2.026	30	10	AAEE	
O=C1CC(=O)NC(=NO)N1	5517114	CFVNONZTKVTJPA-UHFFFAOYSA-N	143.102	-1.632	30	10	AAEE	
CNC(=O)[C@H](N)CS	75835181	RTRKUCNSVHLDIH-GSVOUGTGSA-N	134.204	-1.011	30	10	AAEE	
C=C[C@H](N)[C@H](O)[C@H](O)[C@H](O)CO	206470961	TZKPOYYSNNHUBL-BNHYGAARSA-N	177.200	-2.425	30	10	AAEE	
O=C[C@@H](O)[C@@H](O)C[N+](=O)[O-]	210780293	PBGSJEXZBVDWKP-IUYQGCFVSA-N	149.102	-1.816	30	10	AAEE	
N#CCC(=O)N1C[C@H](O)[C@H](O)C1	236571530	IFJDKSLCMAKBEI-OLQVQODUSA-N	170.168	-1.536	30	10	AAEE	
O=C(CCS)N1C[C@H](O)[C@@H](O)C1	236571901	BLYXVYJQSUMBHD-WDSKDSINSA-N	191.252	-1.130	30	10	AAEE	
C[C@H]1CN(CC#N)C(=O)C(=O)N1	261052390	JZCKGZTYOOMJRE-YFKPBYRVSA-N	167.168	-1.143	30	10	AAEE	
O=C[C@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O	306712950	UYUXSRADSPPKRZ-NRXMZTRTSA-N	176.124	-2.807	30	10	AAEE	
O=C[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	307314507	LABWFKZNXLWHGQ-XKTQNOIPSA-N	178.140	-3.015	30	10	AAEE	
CC/N=C(/NN)NCCn1cncn1	381374287	JVRMJCIIMHJMCR-UHFFFAOYSA-N	197.246	-1.293	30	10	AAEE	
C/N=C(/NC)N[C@H](CO)COC	386296494	QLXYCTLVQWOHAX-ZCFIWIBFSA-N	175.232	-1.212	30	10	AAEE	
C#C[C@@H](CO)NC(=O)/C=C/C(=O)O	718133841	LIKMBJXMTPLCSF-YUDCMIJISA-N	183.163	-1.263	30	10	AAEE	
N#C[C@H](N)C1=C=[N+](CCO)NN1	885288026	KEMJSSRSOAJNDK-YFKPBYRVSA-N	168.180	-2.582	30	10	AAEE	
CN(C)/C=C/C(=O)C1=C=[N+](C)NN1	885375827	QBUSERQFAHZSHQ-SNAWJCMRSA-N	181.219	-1.151	30	10	AAEE	
C[N+]1=C=C(C(=O)[C@@H]2CC[C@@H](N)C2)NN1	885687623	UVEUGXXIBSKNCT-RNFRBKRXSA-N	195.246	-1.098	30	10	AAEE	
CC[C@H](C#N)C(=O)N[C@H](CN)CO	1876257363	UYGFVRSNCYAOBM-RNFRBKRXSA-N	185.227	-1.028	30	10	AAEE	
CC#CCOC(=O)[C@@H]1NC[C@@H](O)[C@H]1O	1877821428	ZDWHAYBRKZDOSJ-BWZBUEFSSA-N	199.206	-1.754	30	10	AAEE	
NCC(=O)NCC#Cc1cnsn1	1882644901	OJWOZZYTTAXFMZ-UHFFFAOYSA-N	196.235	-1.036	30	10	AAEE	
CC#CC(=O)NC1(CO)CNC1	1918418521	JAKFUYUSPOEOSV-UHFFFAOYSA-N	168.196	-1.540	30	10	AAEE	
CN=C(NC)N(C)CC(N)=O	1921772585	HNQDECCZZHQPOR-UHFFFAOYSA-N	158.205	-1.391	30	10	AAEE	
CO[C@@H](C(=O)O)[C@@H](N)C#N	1951495947	MGSMTTZVPQGNTO-IUYQGCFVSA-N	144.130	-1.063	30	10	AAEE	
CC#CCN1CC(N)(C(N)=O)C1	1953659221	ZLYANRZQSNBPKL-UHFFFAOYSA-N	167.212	-1.492	30	10	AAEE	
CN=C(NN)NC[C@H]1CCC(=O)NC1	1955380350	LXNHVSHETTVLJZ-LURJTMIESA-N	199.258	-1.449	30	10	AAEE	
C#CC#CCNC(=O)[C@@H]1C[C@H](O)CN1	1957140391	LVZPEQMTLGPULR-IUCAKERBSA-N	192.218	-1.538	30	10	AAEE	
OCCC#CCNC[C@@H]1COCCN1	2209518616	DPQRNVMDHYLMLZ-SNVBAGLBSA-N	198.266	-1.050	30	10	AAEE	
C#CC[C@H](N)C(=O)NCCO	83339638	QSIXZUDOOFWJKF-LURJTMIESA-N	156.185	-1.555	30	10	AAEE	
C[C@@H](O)C[C@H](O)[C@@H](O)C=O	116988906	NGEVRUUFNAKXBP-SRQIZXRXSA-N	148.158	-1.322	30	10	AAEE	
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C#CC[C@@H](O)CNC1(C(=O)O)COC1	1892964366	BFWWOFCTKRVWFG-SSDOTTSWSA-N	199.206	-1.186	30	10	AAEE	
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C#CC1(O)CN(CC2(OC)CNC2)C1	1917684496	NFSPQHLRZGQWDK-UHFFFAOYSA-N	196.250	-1.345	30	10	AAEE	
C[C@H](O)C(=O)NOCC#N	1923393764	PYVXAFMRVWXOGD-BYPYZUCNSA-N	144.130	-1.061	30	10	AAEE	
C#C[C@@H](N)[C@H](O)c1cnnn1C	1929299285	UZAOCXWTLWQKHD-VDTYLAMSSA-N	166.184	-1.191	30	10	AAEE	
N#CCON[C@H]1CCNC1=O	1930362928	BSYNITAYWMMRLY-YFKPBYRVSA-N	155.157	-1.080	30	10	AAEE	
N#CCCN1CC(O)(CN)C1	1933903013	CKDXCHMYHFPHCM-UHFFFAOYSA-N	155.201	-1.095	30	10	AAEE	
Nc1cnn(CC#CCO)n1	1934393465	LXTJIBHUHYPSIK-UHFFFAOYSA-N	152.157	-1.144	30	10	AAEE	
N[C@H]1[C@@H]2CN(CC#CCO)C[C@H]12	1953640584	JIBXEEZDTUMKGR-BRPSZJMVSA-N	166.224	-1.129	30	10	AAEE	
C=C(C)C(=O)NC[C@H](O)C(N)=O	1953722401	HEOHLTQDRRIYMK-YFKPBYRVSA-N	172.184	-1.475	30	10	AAEE	
N[C@H]1C[C@@H](O)CN(CC#CCO)C1	1953907961	UEFHBZHDHKGCIC-DTWKUNHWSA-N	184.239	-1.624	30	10	AAEE	
N#CCONC(=O)CN1CC[C@H](N)C1	1956726145	VDDXKLVGLZHWPZ-ZETCQYMHSA-N	198.226	-1.409	30	10	AAEE	
COCC#CC(=O)[C@@H](O)[C@H](C)N	2209048818	NDMFUOZNLYSUKH-XPUUQOCRSA-N	171.196	-1.087	30	10	AAEE	
COCC#CC(=O)[C@@H](O)[C@@H]1CCN1	2209260205	DPVRBNSEOXUPNH-CBAPKCEASA-N	183.207	-1.072	30	10	AAEE	
NC1=N[C@@H](C=O)[C@H](C(=O)O)N1	39063133	JIJQOOYBYDZQKI-STHAYSLISA-N	157.129	-2.075	30	10	AAEE	
NC(=O)[C@@H]1CCCN(/C(N)=N/O)C1	52833602	KPCWJTUIDJAFHI-RXMQYKEDSA-N	186.215	-1.112	30	10	AAEE	
CN1CCO[C@@H](CN/C(N)=N/N)C1	85791119	IYVNSTDJLODHQT-LURJTMIESA-N	187.247	-1.905	30	10	AAEE	
N#C[C@H](N)CSC[C@@H](O)CO	86661295	JDYHEFMKFCIDLW-WDSKDSINSA-N	176.241	-1.076	30	10	AAEE	
C=C1O[C@@H](OC)[C@H](O)[C@@H](O)[C@@H]1O	205264070	RMBYUEIYCAYMIM-XZBKPIIZSA-N	176.168	-1.415	30	10	AAEE	
C#CCC(=O)N[C@H](C(=O)O)[C@H](C)O	235543848	VUGWATGJZPMWRY-FSPLSTOPSA-N	185.179	-1.040	30	10	AAEE	
OC[C@@H]1O/C(=N\O)[C@H](O)[C@H](O)[C@H]1O	253696950	PJCCUACQELNHMX-PJEBCEBZSA-N	193.155	-2.752	30	10	AAEE	
CN1C(=O)[C@@H]2CN[C@H](C#N)[C@@H]2C1=O	259942168	BWFRWZXLPDMYET-HSUXUTPPSA-N	179.179	-1.287	30	10	AAEE	
C#CC(=O)NOCCO	306483958	QRUXJDNXVNQAHS-UHFFFAOYSA-N	129.115	-1.340	30	10	AAEE	
CN/C(=N\N)N[C@H]1CCCCNC1=O	307594581	IYWOLZPCXVQVDK-LURJTMIESA-N	199.258	-1.306	30	10	AAEE	
NC(=NO)c1ccc(OCCO)nn1	396932386	VDPQSPKAZSYAKL-UHFFFAOYSA-N	198.182	-1.058	30	10	AAEE	
C/N=C(/NC)N[C@@H]1CCOC[C@H]1O	606258681	KNNVYNUPBBTGOF-RNFRBKRXSA-N	187.243	-1.069	30	10	AAEE	
CCOC(=O)C(=NO)C(=O)NO	686246683	ZJGFDLBIEHNZNA-UHFFFAOYSA-N	176.128	-1.115	30	10	AAEE	
NCC#CC(=O)OC[C@@H]1CCC(=O)N1	717449981	VNFFMLAUFLOZMV-ZETCQYMHSA-N	196.206	-1.230	30	10	AAEE	
C#C[C@@H](CO)N[C@@H]1CC(=O)NC1=O	718162995	DEMYTLAIDMRHQR-NTSWFWBYSA-N	182.179	-2.015	30	10	AAEE	
C#C[C@@H](CO)NC(=O)C1=COCCO1	718194602	BSQOTDCXSOYBKU-ZETCQYMHSA-N	197.190	-1.015	30	10	AAEE	
C#C[C@H](CO)N[C@@H](C)C(=N)NO	718216870	HDNNDIKDIWKQPN-NTSWFWBYSA-N	171.200	-1.085	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H](O)C1CC1	854776272	CUZSHCWCKMUQOG-SFYZADRCSA-N	183.207	-1.132	30	10	AAEE	
C#CCONC(=O)[C@H]1COC(=O)N1	855606957	SVKBTNYFDGAXSK-RXMQYKEDSA-N	184.151	-1.224	30	10	AAEE	
C[C@H](CO)NC(=O)[C]1C#CNN1	885197039	MDJRRRJBORNFEN-RXMQYKEDSA-N	168.176	-1.916	30	10	AAEE	
C[C@@H](O)CNC(=O)[C]1C#CC(=O)NN1	885217088	UZESSRMFAQOFCW-RXMQYKEDSA-N	196.186	-2.347	30	10	AAEE	
C[C@@H]1C[C@H]1NC(=O)CN1C#CNN1	885376007	XOSAEPHHZJWUJJ-RNFRBKRXSA-N	180.211	-1.246	30	10	AAEE	
CN1N=C=C(C(=O)[C@H]2OCC[C@@H]2N)N1	885802905	YLIVYSBGFLKWQL-XNCJUZBTSA-N	196.210	-1.410	30	10	AAEE	
C#CCO[C@@H](C)C(=O)NCC(=O)NC	1124848668	MHLGOWUWIUXRMH-ZETCQYMHSA-N	198.222	-1.113	30	10	AAEE	
N#C[C@H](CO)NC(=O)[C@@H]1CCNC1=O	1157963808	QSFLXCJPPGVOCY-PHDIDXHHSA-N	197.194	-1.877	30	10	AAEE	
C#CC(=O)N1C[C@H](O)C[C@H]1CN	1880839760	DGPWNRBXICXSIH-NKWVEPMBSA-N	168.196	-1.460	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@@H]1CCN(C)C1=O	1886065683	CHQKBUWJLAYRRQ-RNFRBKRXSA-N	197.238	-1.153	30	10	AAEE	
C#CCOC(=O)[C@@H]1NCC[C@H](O)[C@H]1O	1886187354	GCIIAYPOPLXWOE-XLPZGREQSA-N	199.206	-1.754	30	10	AAEE	
C#CCONC(=O)C1=C[C@H](O)[C@@H](N)C1	1887269246	OCVNWEFMSVAOAT-YUMQZZPRSA-N	196.206	-1.314	30	10	AAEE	
C#CCNC(=O)CNC(=O)C#CCN	1887693419	HRCVJFZZJHBBFU-UHFFFAOYSA-N	193.206	-2.186	30	10	AAEE	
N#Cc1ncn([C@@H]2CC(=O)NC2=O)n1	1892477684	GFPZZBVWDMUKHI-SCSAIBSYSA-N	191.150	-1.263	30	10	AAEE	
C=CC[C@@H](N)C(=O)NOCCN	1923845454	TVFXPMZOUYFLPE-ZCFIWIBFSA-N	173.216	-1.104	30	10	AAEE	
C#C[C@@H](O)c1c(CN)nnn1C	1930451341	DFTGKPOKTFIEMR-ZCFIWIBFSA-N	166.184	-1.060	30	10	AAEE	
N#CCNC(=O)COCC1CNC1	1932091414	BPKBMGFHAPLFCP-UHFFFAOYSA-N	183.211	-1.138	30	10	AAEE	
C[C@H]1C[C@@H](N=C2NC(=O)C(=O)N2)CN1	1934192223	GHBGPSWNUGZPCG-CRCLSJGQSA-N	196.210	-1.661	30	10	AAEE	
C#CCN[C@@H]1CCO[C@@H]1C(N)=O	1953745018	VRJIRVAZRDKAMQ-RQJHMYQMSA-N	168.196	-1.148	30	10	AAEE	
CC#CCN=c1nnc(=N)[nH][nH]1	2209011945	XTVDZQXJAPKLNT-UHFFFAOYSA-N	164.172	-1.464	30	10	AAEE	
C#CCN(OC)C(=O)[C@@H]1COCCN1	2241795990	FGQIRRHAUPHWLO-QMMMGPOBSA-N	198.222	-1.002	30	10	AAEE	
C#C[C@](C)(N)[C@H](O)CO	212004789	MVSQXDPVQRVLEM-RITPCOANSA-N	129.159	-1.310	30	10	AAEE	
CO[C@H](CC=O)[C@@H](O)[C@H](O)CO	218057698	XIZDWADASZOALN-QYNIQEEDSA-N	178.184	-1.696	30	10	AAEE	
O=C1C[C@H](NC(=O)CS)CN1	229373488	AGTNIPPNNXNZGK-BYPYZUCNSA-N	174.225	-1.079	30	10	AAEE	
C#CCCC(=O)N1C[C@@H](O)[C@H](O)C1	236540576	BZQKNPOVELCEBD-HTQZYQBOSA-N	183.207	-1.036	30	10	AAEE	
O=COC[C@H](OC=O)[C@@H](O)C=O	238722522	QOJLUTUEYQQWIL-WDSKDSINSA-N	176.124	-1.739	30	10	AAEE	
CC(=O)N1CCOC[C@H]1/C(N)=N/O	306286777	DUMNUVFLVZZHLR-LURJTMIESA-N	187.199	-1.020	30	10	AAEE	
C=C[C@@H](CO)NS(=O)(=O)NCC	307981185	OSULLHDGAGOJKB-LURJTMIESA-N	194.256	-1.023	30	10	AAEE	
NO[C@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO	308049802	KJOVFXBILSDZNO-KAZBKCHUSA-N	195.171	-3.481	30	10	AAEE	
C[C@H](O)C[C@H](O)[C@H](O)[C@@H](O)C=O	379324684	GEBVPAQDMCOEKW-AXMZGBSTSA-N	178.184	-1.961	30	10	AAEE	
OC[C@@H]1O[C@H](CC=NO)[C@H](O)[C@@H]1O	379371949	UQRFPWVOPQPTJL-JRTVQGFMSA-N	191.183	-1.682	30	10	AAEE	
C#CC(=O)NCCC(=O)NCCOC	692920439	AQAUSHMKKDQKJS-UHFFFAOYSA-N	198.222	-1.112	30	10	AAEE	
N#C[C@H]1CNC(=O)[C@H]1C(=O)O	710035995	SDBBYSSLLQNEDN-IMJSIDKUSA-N	154.125	-1.043	30	10	AAEE	
CCC(=O)NCCNC(=O)C#CCN	717533025	RKLIPLFLLWVWEE-UHFFFAOYSA-N	197.238	-1.409	30	10	AAEE	
C#CC[C@H](CO)NC[C@H](O)CO	717841489	PZWBBWCKGJRHAO-SFYZADRCSA-N	173.212	-1.687	30	10	AAEE	
O=C1N[C@H](C(=O)NCC#CCO)CO1	848040048	AKIWCPMAIRUQKR-LURJTMIESA-N	198.178	-1.793	30	10	AAEE	
CNC(=O)C(=O)NC[C]1NC#CN1	885201892	UOLCHESMFYLZHC-UHFFFAOYSA-N	181.175	-2.551	30	10	AAEE	
C[C@H](NC1=C=[N+](C)NN1)[C]1C#CNN1	885206372	DTBMEWGMLXWFKR-LURJTMIESA-N	192.226	-2.259	30	10	AAEE	
Cn1nc([C]2C#CC(=O)NN2)nc1N	885206425	QNVAGWGRSMFQTH-UHFFFAOYSA-N	191.174	-2.085	30	10	AAEE	
OCC(O)(CO)CC[C@H]1CO1	1880477277	QLJYKPKUDVLGBY-LURJTMIESA-N	162.185	-1.119	30	10	AAEE	
CN(O)C(=O)C1(N)CC(CO)C1	1881259155	YWRLKRRERYZXHX-UHFFFAOYSA-N	174.200	-1.066	30	10	AAEE	
CC#CC(=O)N1CC[C@H](O)[C@@H](O)C1	1882908583	ZBYXFFMIIOOUPG-YUMQZZPRSA-N	183.207	-1.036	30	10	AAEE	
O=C1NC(=N[C@@H]2[C@@H]3CCO[C@@H]32)NC1=O	1884455554	QZQWIMGVJKTZSE-LMVFSUKVSA-N	195.178	-1.624	30	10	AAEE	
C[C@@H](N)[C@@H](O)C(=O)N(CC#N)CC#N	1884555073	JMTWVIRRUSCMMP-RNFRBKRXSA-N	196.210	-1.430	30	10	AAEE	
C#CC1(OC(=O)C[C@H](O)CN)COC1	1884797058	WCDLHDDLUHKCHO-ZETCQYMHSA-N	199.206	-1.359	30	10	AAEE	
C#CCC(=O)N1CC([C@H](O)CO)C1	1887170596	FNNXTQSCBSBZCK-MRVPVSSYSA-N	183.207	-1.179	30	10	AAEE	
CCN(O)C(=O)[C@@H](C)S(N)(=O)=O	1923540918	OBAZFIOUXAJIEI-SCSAIBSYSA-N	196.228	-1.099	30	10	AAEE	
CCNC(=NC)N[C@H](C)[C@@H](O)CO	1924582814	BDMWFJMTCNGXBW-RQJHMYQMSA-N	189.259	-1.087	30	10	AAEE	
C#C[C@@H]1CCN(C(=O)[C@@H](N)CO)C1	1931755702	SOWZGJHRGGEWET-SFYZADRCSA-N	182.223	-1.212	30	10	AAEE	
C=CCNC(=O)N1CC(O)(CO)C1	1954056151	LVHCBBASRGMWTC-UHFFFAOYSA-N	186.211	-1.079	30	10	AAEE	
CONCCC(=O)N(O)CC(=O)O	1954719601	OIFZHQNVSDTBNP-UHFFFAOYSA-N	192.171	-1.170	30	10	AAEE	
C#CCN(CCO)CC[C@@H](O)CO	1954825989	YBKVEYUYKOMMIV-SECBINFHSA-N	187.239	-1.343	30	10	AAEE	
C=C(CN)CN1CC(=O)NC(=O)C1	1954830413	SJVOAYQBPUFPID-UHFFFAOYSA-N	183.211	-1.540	30	10	AAEE	
C=C(CN)CN1C[C@H]2C[C@H]1[C@@H](O)[C@@H]2O	1955549075	MCJGCYROPBLJIF-UTINFBMNSA-N	198.266	-1.073	30	10	AAEE	
C#CC(CO)(CO)NC(=N)N	2242278342	VSQGZZICWHHALS-UHFFFAOYSA-N	157.173	-2.174	30	10	AAEE	
N#CCOc1nc(NN)nc(NN)n1	3165220	UHVGATBXGLGZHT-UHFFFAOYSA-N	196.174	-1.655	30	10	AAEE	
C[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)C=O	6036999	DTSSDPFTHGBSDX-JGWLITMVSA-N	163.173	-2.385	30	10	AAEE	
C#CCNS(=O)(=O)CC(=O)O	20245584	NSKAWZOAHLPKIE-UHFFFAOYSA-N	177.181	-1.376	30	10	AAEE	
O=C[C@H](OF)[C@H](O)[C@H](O)CO	113626155	HSQDHGIZJGZLET-MROZADKFSA-N	168.120	-1.831	30	10	AAEE	
CN1CCN(NC/C(N)=N/O)CC1	148039397	UBARWMVIQJTLBT-UHFFFAOYSA-N	187.247	-1.515	30	10	AAEE	
N=C(N=C(N)N)N1CCNC(=O)C1	215531694	PMQKSIJOCNFGTN-UHFFFAOYSA-N	184.203	-2.374	30	10	AAEE	
C/N=C/[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	250664583	RKMBAGSNCOGHAE-PWORLXSPSA-N	193.199	-2.877	30	10	AAEE	
N#C[C@@H]1O[C@H](O)[C@H](N)[C@H](O)[C@H]1O	306217646	NACBCYDOPYBSOA-GNFDWLABSA-N	174.156	-2.724	30	10	AAEE	
N/N=C(\N)N[C@@H]1COC[C@H]1O	306412539	MIERWVFCFAGKKO-QWWZWVQMSA-N	160.177	-2.476	30	10	AAEE	
N#C[C@@H]1NN[C@@H]2NC(=O)NC(=S)[C@@H]21	307006340	FPIGEBWCNODSHY-NUNKFHFFSA-N	197.223	-1.431	30	10	AAEE	
Cn1nnc(C[C@H](C#N)C(=O)O)n1	642846543	VYDGWEGPRXGVFP-SCSAIBSYSA-N	181.155	-1.023	30	10	AAEE	
NCC#CC(=O)N[C@H]1CCOC[C@@H]1O	717569346	XDCXVALMNKMZCZ-YUMQZZPRSA-N	198.222	-1.786	30	10	AAEE	
C#CC[C@@H](N)C(=O)N[C@H](C#C)CO	718141283	IRZMOEJVNIBUJZ-HTQZYQBOSA-N	180.207	-1.553	30	10	AAEE	
CNC1(C(=O)NCC#CCO)CC1	720500393	UVEGDELWPNYWMO-UHFFFAOYSA-N	182.223	-1.150	30	10	AAEE	
NCC#CC(=O)N[C@H]1CC12CC(O)C2	724992452	XUNZXVYZNIHMQR-ZCUBBSJVSA-N	194.234	-1.022	30	10	AAEE	
CN1C#C[C-]([C@H](O)C(F)(F)CN)N1	885570985	BVSKHUQSLMZLKK-LURJTMIESA-N	190.173	-1.116	30	10	AAEE	
CN1C#CN(C[C@@H]2CCN2)[C-](O)C1=O	885754299	UDFZQSOKYNHDCW-ZETCQYMHSA-N	194.214	-1.097	30	10	AAEE	
CN1C#C[C-](C(=O)[C@@H]2COCCO2)N1	885799734	OBQJRXQQVDTXMT-QMMMGPOBSA-N	195.198	-1.086	30	10	AAEE	
CC[C@@H](CNC(=O)C(N)=O)NCC#N	1318570348	ZPQHDBCYCAHJBU-LURJTMIESA-N	198.226	-1.520	30	10	AAEE	
C#CCNC(=O)[C@@H](N)CCC(N)=O	1866101333	APNKBISUJMCRQN-LURJTMIESA-N	183.211	-1.671	30	10	AAEE	
N#CCN1C[C@@H](O)C[C@@H]1CN	1880309290	JQPNRTNUEUSDII-RQJHMYQMSA-N	155.201	-1.096	30	10	AAEE	
C=C[C@@H](O)COC[C@@H](N)CO	1880411443	NGRCBFZQYQRODP-NKWVEPMBSA-N	161.201	-1.131	30	10	AAEE	
C#CC(=O)[C@H]1CNCCS1(=O)=O	1881421410	KFENELIKTYSDMN-SSDOTTSWSA-N	187.220	-1.425	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@H]1CCCNC1=O	1886066175	HBTQJDWXZADMTC-BQBZGAKWSA-N	197.238	-1.106	30	10	AAEE	
C#CC[C@H](CO)NC1(C(=O)O)COC1	1892965078	MIJUZXXQSWDFME-SSDOTTSWSA-N	199.206	-1.186	30	10	AAEE	
CC#CC(=O)N1C[C@H](O)[C@@H](O)[C@@H]1CO	1899710633	MDMUBZHKSGZBNK-ZKWXMUAHSA-N	199.206	-2.065	30	10	AAEE	
C[C@]1(CNC(=O)C#CCN)CC(=O)N1	1905635552	CHZVRQMQGDQQIW-SECBINFHSA-N	195.222	-1.657	30	10	AAEE	
C#CC1(O)CN(C(=O)C2CNC2)C1	1917123804	CFCSIJYVUZTPPS-UHFFFAOYSA-N	180.207	-1.588	30	10	AAEE	
C#C[C@H](C)[C@H](Cn1cnnn1)NN	1925438590	XXTNMDWDZLJZFW-BQBZGAKWSA-N	180.215	-1.226	30	10	AAEE	
C#C[C@H](Cn1cnnn1)NN	1928696469	NYEQTKGBMIQQKL-RXMQYKEDSA-N	152.161	-1.862	30	10	AAEE	
C#CC(=O)N[C@@H]1CN(C)C[C@@H]1O	1928753206	NIEHVXDQBGQVDQ-RQJHMYQMSA-N	168.196	-1.589	30	10	AAEE	
C#CC(=O)NCCN(C)CC(=O)O	1932555493	SSBQPOCSPBLCLO-UHFFFAOYSA-N	184.195	-1.248	30	10	AAEE	
CC#CCN(C)C[C@]1(O)CNC[C@@H]1O	1935272310	QTZUWYRZICXYJW-VHSXEESVSA-N	198.266	-1.363	30	10	AAEE	
CN(CCN)S(=O)(=O)NCC#N	1953518175	DVYWHHHYEDUNRX-UHFFFAOYSA-N	192.244	-1.765	30	10	AAEE	
N#CCC(=O)N[C@@H]1COC[C@@H]1N	1953754086	HQIPNBGVXVXGNL-NTSWFWBYSA-N	169.184	-1.258	30	10	AAEE	
N#CCNC(=O)C1CC(O)(CN)C1	1953805624	KGXHWQDZWHFXEJ-UHFFFAOYSA-N	183.211	-1.274	30	10	AAEE	
C[C@H](CN)NC(=O)C(=O)NCC#N	1954223298	LBLYSNCLPSLHJE-RXMQYKEDSA-N	184.199	-1.910	30	10	AAEE	
C[C@H](C#N)CNC(=O)[C@H](N)[C@@H](C)O	1954258512	AZJVRROPDWCMRN-FSDSQADBSA-N	185.227	-1.030	30	10	AAEE	
C#CCOC1CN(C(=O)CNO)C1	1954720279	XMOQFZSGOPYFKR-UHFFFAOYSA-N	184.195	-1.174	30	10	AAEE	
CC#CCCN(CC(N)=O)CC(N)=O	1956290404	FSNLOSUKDIMLKV-UHFFFAOYSA-N	197.238	-1.328	30	10	AAEE	
C=C1C[C@@H]1C(=O)NC[C@H](N)CO	2208667509	JSUYGNDNCWBWOW-BQBZGAKWSA-N	170.212	-1.002	30	10	AAEE	
C/N=C\c1c(O)[nH]c(=O)[nH]c1=O	100272116	DFYYRVRBBKKZIU-UQCOIBPSSA-N	169.140	-1.183	30	10	AAEE	
C=CCNc1nnnn1N	104603459	ILFYPGZMTGYAPE-UHFFFAOYSA-N	140.150	-1.015	30	10	AAEE	
CC(=O)N[C@H](C=O)[C@@H](O)CO	146878258	OTVWCQCGAPTVLW-RITPCOANSA-N	161.157	-1.957	30	10	AAEE	
O=C1C[C@@H](NC(=O)CS)CN1	229373500	AGTNIPPNNXNZGK-SCSAIBSYSA-N	174.225	-1.079	30	10	AAEE	
NC(=O)C1(C(N)=O)CCC[C@@H]1C=O	231494427	ZLJSIBIUHUPHPS-RXMQYKEDSA-N	184.195	-1.058	30	10	AAEE	
NC(=O)CNN=Cc1ncc[nH]1	308092461	VEJIUSUDYOEMCS-UHFFFAOYSA-N	167.172	-1.182	30	10	AAEE	
C[C@H](C#N)C(=O)N(C)C(CO)CO	308158975	VODCTEOWPPLHRD-ZCFIWIBFSA-N	186.211	-1.042	30	10	AAEE	
CON=CC(=O)N[C@H](C)C(=O)NO	308364291	NKBWZPZIYHKBFT-SCSAIBSYSA-N	189.171	-1.371	30	10	AAEE	
CCOC(=O)C(=C(N)N)[N+](=O)[O-]	379328877	ROLJVFODBUSHGY-UHFFFAOYSA-N	175.144	-1.087	30	10	AAEE	
CC/N=C(/NCC)NOCC(N)=O	395571311	NFPXWARMOHBMDR-UHFFFAOYSA-N	188.231	-1.022	30	10	AAEE	
C#C[C@@H](O)c1cn(CCN)nn1	695796750	IGVQWQZYFYBDDV-SSDOTTSWSA-N	166.184	-1.097	30	10	AAEE	
NCC#CC(=O)NC[C@@H](O)CO	717456355	ANPZPNJFKZYIMU-ZCFIWIBFSA-N	172.184	-2.582	30	10	AAEE	
C#CC[C@H](CO)N=C1NC(=O)C(=O)N1	717827251	BADOXMFRPWBZGF-RXMQYKEDSA-N	195.178	-2.027	30	10	AAEE	
O=C(O)C1(O)CN(CC[C@H]2CO2)C1	718778387	IJECEPFISQLRNE-LURJTMIESA-N	187.195	-1.093	30	10	AAEE	
O=C1NC(=NC[C@H]2CCNC2)NC1=O	722124153	MYODJAUFUFOEPE-YFKPBYRVSA-N	196.210	-1.802	30	10	AAEE	
CC1=C=C(N)N[N+]1=C1C#CN[C-](C)N1	885542885	HTMPWUKSSXONBD-UHFFFAOYSA-O	189.222	-1.119	30	10	AAEE	
N#C[C@@H](CO)NC(=O)C1CC(=O)C1	1261744609	LGEOFYSJDGVESW-LURJTMIESA-N	182.179	-1.034	30	10	AAEE	
C=CCCNC(=O)[C@H](O)CN	1880165471	BVYBGAPRFRMHQU-ZCFIWIBFSA-N	158.201	-1.002	30	10	AAEE	
C=C[C@@H](N)C(=O)NCC[C@@H](O)CO	1882534461	NJPOGPLNODHQJG-RNFRBKRXSA-N	188.227	-1.641	30	10	AAEE	
C#CC1(O)CN(C[C@@H](CN)CO)C1	1882799972	AVRIVOJVLXJJHE-MRVPVSSYSA-N	184.239	-1.767	30	10	AAEE	
N#CCN1C(=O)N[C@H](C2CNC2)C1=O	1886471386	QSFVDQCUBVDSCI-ZCFIWIBFSA-N	194.194	-1.350	30	10	AAEE	
Cn1[nH]c(OCC#CCN)nc1=N	1892874451	IBYYPYKOMVYTDG-UHFFFAOYSA-N	181.199	-1.431	30	10	AAEE	
C[C@@H]([C@H](C)C(=O)NO)S(N)(=O)=O	1923719999	RCQOZZPUOXBQNH-IMJSIDKUSA-N	196.228	-1.195	30	10	AAEE	
C=CC(=O)[C@]1(O)COC[C@H]1N	1930126659	HQNQQOVCDSMSGA-VDTYLAMSSA-N	157.169	-1.170	30	10	AAEE	
N#CCONC(=O)[C@@H](N)[C@H]1CCOC1	1930369881	NHONGWITCJNYIY-BQBZGAKWSA-N	199.210	-1.078	30	10	AAEE	
C#CC1(O)CN(CC[C@H](O)CO)C1	1954825547	SBVFIXVPAFMKIH-QMMMGPOBSA-N	185.223	-1.590	30	10	AAEE	
C#CC(CO)(CO)n1cnnc1	2242273593	TWBONEGCXXMZHW-UHFFFAOYSA-N	167.168	-1.409	30	10	AAEE	
CN(O)C(=O)[C@H]1C[C@H]1C(N)=O	2242415622	UCVHKCQTMASTQX-DMTCNVIQSA-N	158.157	-1.045	30	10	AAEE	
COC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O	114101032	GFHNQKKLOLZRQE-WNJXEPBRSA-N	194.183	-2.725	30	10	AAEE	in-vitro
O[C@H]1C[C@@H](O)[C@H]2O[C@H]12	164069409	RQUGIRLRZUJKJU-KKQCNMDGSA-N	116.116	-1.121	30	10	AAEE	
C=C(CN1C[C@H](O)[C@H](O)C1)C(=O)O	236572950	MZTSSQKPIDMTMM-KNVOCYPGSA-N	187.195	-1.335	30	10	AAEE	
C=C1NC(=O)N[C@]1(O)C(=O)O	238650961	PBVSKAPVPOFOAU-RXMQYKEDSA-N	158.113	-1.414	30	10	AAEE	
O=COC[C@H](O)[C@H](C=O)OC=O	238688745	RHJMXYVRXBVDJV-WDSKDSINSA-N	176.124	-1.739	30	10	AAEE	
CN1CC(=O)N(C[C@@H](N)C#N)CC1=O	261073585	PYVMZNSQIYLOSS-LURJTMIESA-N	196.210	-1.862	30	10	AAEE	
O=C[C@H](O)[C@]1(O)NC(=O)[C@H](O)[C@@H]1O	307102774	WFKPOEKECRUGLX-BGYOELTMSA-N	191.139	-3.914	30	10	AAEE	
NC=NN=CC=NN=CN	307840186	RVJUMFUDLCTDLP-UHFFFAOYSA-N	140.150	-1.068	30	10	AAEE	
N#CCCNC(=S)NCC(N)=O	308071266	BVYJZRZNTOUONH-UHFFFAOYSA-N	186.240	-1.151	30	10	AAEE	
OC[C@H](O)[C@@H]1OC(=NO)[C@H](O)[C@H]1O	379344759	RHZCMQNFTVBZJE-RSJOWCBRSA-N	193.155	-2.752	30	10	AAEE	
C#CCC(=O)N[C@@H]1CNC[C@@H]1O	575593315	BATXXTPDRCXQCN-RQJHMYQMSA-N	168.196	-1.541	30	10	AAEE	
C[C@H](C#N)N1CCOC[C@]1(CN)CO	693994848	QTBORRSXCOIKOE-BDAKNGLRSA-N	199.254	-1.080	30	10	AAEE	
C#CCN[C@H]1CCN(CC(=O)O)C1=O	694804037	IPLHAAVQIZGZAA-ZETCQYMHSA-N	196.206	-1.105	30	10	AAEE	
NCC#CC(=O)N[C@H]1C[C@H](C(=O)O)C1	717426367	HPPKHSHSDBEQDX-LJGSYFOKSA-N	196.206	-1.072	30	10	AAEE	
NCC#CC(=O)NCCc1ncon1	717479601	ORASCPWGXXXLQN-UHFFFAOYSA-N	194.194	-1.310	30	10	AAEE	
C#C[C@@H](CO)NS(=O)(=O)CC#N	718126703	LNOLVSJJJIRIGF-LURJTMIESA-N	188.208	-1.577	30	10	AAEE	
C#C[C@H](CO)NC(=O)COCCN	718142863	GTMGSLJQHZJHEC-SSDOTTSWSA-N	186.211	-1.928	30	10	AAEE	
C#CCOCn1nnn(C)c1=O	882233166	YJBHJRGWDKALRA-UHFFFAOYSA-N	168.156	-1.416	30	10	AAEE	
C[N+]1=C=C(C(=O)C[C@@H]2CCCN2)NN1	885687640	XWHPKAFHAWXAPA-ZETCQYMHSA-N	195.246	-1.084	30	10	AAEE	
C[C-]1C#C/C(=N/[C@@H]2CNC[C@@H]2O)NN1	885687769	WBLWMMQFDHGCQL-SFYZADRCSA-N	193.230	-1.619	30	10	AAEE	
CN1N=C=C(C(=O)[C@H]2COC[C@H]2N)N1	885802721	CGDUXMFHOUARSG-NTSWFWBYSA-N	196.210	-1.552	30	10	AAEE	
CN1C#CN[C-]1N1CCOC[C@H]1CO	885850409	RKMFIWQIPGOBKT-MRVPVSSYSA-N	196.230	-1.420	30	10	AAEE	
C=C[C@@](C)(O)C(=O)N[C@@H]1CNOC1	1341174129	ARQQQJOXYGOKNA-HTRCEHHLSA-N	186.211	-1.057	30	10	AAEE	
C[C@@H](CC#N)C(=O)N[C@@H](CO)C(N)=O	1449350268	SKRVUBYYNCZDLY-WDSKDSINSA-N	199.210	-1.501	30	10	AAEE	
NCC#CC(=O)N1C[C@H]2[C@@H](O)C[C@H]2C1	1878211805	IVAIIRZJEJRPQK-YIZRAAEISA-N	194.234	-1.212	30	10	AAEE	
N#CC[C@H](O)CNN	1879947721	BTBFGASCGBQQJK-BYPYZUCNSA-N	115.136	-1.276	30	10	AAEE	
N#C[C@@H](N)[C@H]1CNCCO1	1880120798	INQDXVHYZLLXKL-PHDIDXHHSA-N	141.174	-1.174	30	10	AAEE	
C=C[C@H](O)[C@H]1CNCCS1(=O)=O	1881421462	LAYZEZRFFGJROJ-NKWVEPMBSA-N	191.252	-1.080	30	10	AAEE	
C#C[C@H]1CCN(C(=O)[C@@H](O)CN)C1	1881768950	QDMUJFVARRSXHT-YUMQZZPRSA-N	182.223	-1.212	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@@H]1CCNC1=O	1882533468	ZTSQJGPJKMNWSW-PHDIDXHHSA-N	183.211	-1.496	30	10	AAEE	
C=C[C@H](N)C(=O)N=c1nc[nH]n1C	1882537537	YSYLWKNQTVONNV-YFKPBYRVSA-N	181.199	-1.311	30	10	AAEE	
C#CCNC(=O)CN1C[C@H](N)C1=O	1882884705	NPHFFLSVKMSAIN-LURJTMIESA-N	181.195	-2.095	30	10	AAEE	
N#C[C@H]1CN(C(=O)[C@@H](O)CN)CCO1	1884515642	UWZPVSGHNTUMFP-BQBZGAKWSA-N	199.210	-1.943	30	10	AAEE	
C#CC(=O)NCC[C@H](O)CCO	1893416092	YIDOWZVLURBJIF-ZETCQYMHSA-N	171.196	-1.131	30	10	AAEE	
C#CC[C@@H](CO)NC[C@@H]1CNCCO1	1899289628	QOUHDCTWXWRRKS-UWVGGRQHSA-N	198.266	-1.051	30	10	AAEE	
Cn1nnnc1CNC[C@@H](O)CC#N	1904020730	PONQEEHDZXYTHM-LURJTMIESA-N	196.214	-1.426	30	10	AAEE	
C#C[C@@H]1CCN1C(=O)[C@@H]1C[C@@H](O)CN1	1931387063	OIXGWLZVJDAXHC-HLTSFMKQSA-N	194.234	-1.057	30	10	AAEE	
C=CCONC(=O)C1(N)COC1	1932896360	BWCWBYFDSNSLKL-UHFFFAOYSA-N	172.184	-1.052	30	10	AAEE	
NCC#CC(=O)NC1(C(=O)O)COC1	1932899666	GLRQMTJANRDKNX-UHFFFAOYSA-N	198.178	-2.082	30	10	AAEE	
C#CCN(C)C[C@@]1(O)CNC[C@@H]1O	1935265524	RSGAUOQIWIYADK-IUCAKERBSA-N	184.239	-1.753	30	10	AAEE	
O=C(O)C1(OCC#CCO)CNC1	1954014965	DQWSILGEGJCGOD-UHFFFAOYSA-N	185.179	-1.575	30	10	AAEE	
N#CCNC(=O)[C@]12CNC[C@H]1COC2	1955582793	JFZXTRHYZDXHKP-CBAPKCEASA-N	195.222	-1.138	30	10	AAEE	
C#CC1(O)CN(CC(=O)NCCO)C1	1956261897	JFJDCUXCMSENID-UHFFFAOYSA-N	198.222	-2.225	30	10	AAEE	
CN(CCCN)C(=O)C(=O)NCC#N	1957289790	OIMOWNCXKHIDRF-UHFFFAOYSA-N	198.226	-1.567	30	10	AAEE	
C#CCONC(=O)C12CC(N)(CO1)C2	2241391833	ILHMZLNUVCHWQS-UHFFFAOYSA-N	196.206	-1.072	30	10	AAEE	
C#CC(CO)(CO)N=c1[nH]ncs1	2242289179	NVARIHMLWKSHQQ-UHFFFAOYSA-N	199.235	-1.272	30	10	AAEE	
C=C[C@@H](O)[C@H](N)C(=O)O	34069746	WVGHVFKPDXZFOD-DMTCNVIQSA-N	131.131	-1.055	30	10	AAEE	
CNC(=O)[C@@H](C)N[C@@H](C)/C(N)=N/O	70608511	XIDLDBUWYQFARR-CRCLSJGQSA-N	188.231	-1.155	30	10	AAEE	
C#CCNC(=O)Cn1cc(CN)nn1	169049865	UGAZMHNXFVXAJO-UHFFFAOYSA-N	193.210	-1.514	30	10	AAEE	
C[C@](N)([C@H](O)[C@H](O)CO)[C@@H](O)C=O	216583898	KDAJUWCMDXBIRQ-XZBKPIIZSA-N	193.199	-3.022	30	10	AAEE	
O=C[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	221048007	XRZIPPNVYYPJBM-UNTFVMJOSA-N	162.141	-2.333	30	10	AAEE	
NC1=CC(=O)[C@@H](N)CN1	231553691	DMDJROYVBCCPKV-VKHMYHEASA-N	127.147	-1.714	30	10	AAEE	
CC(=O)O/N=C(/N)c1ncc[nH]c1=O	238129368	DKTBPJHKAJNUOJ-UHFFFAOYSA-N	196.166	-1.047	30	10	AAEE	
CNCCCNC(=O)[C@H](N)CS	238337426	KAYBCKIEXBGFEB-ZCFIWIBFSA-N	191.300	-1.031	30	10	AAEE	
CO[C@H]([C@H](O)[C@H](C=O)OC)[C@@H](C)O	238373558	RSLLMRKKPRKJNB-CWKFCGSDSA-N	192.211	-1.043	30	10	AAEE	
O=C[C@@H](O)[C@@H](CO)O[C@@H](O)C=O	256315657	SUGUCCZVDDJYES-HSUXUTPPSA-N	178.140	-2.559	30	10	AAEE	
N/N=C(\N)NCc1n[nH]c(=O)[nH]1	306847305	KZURCLMCGLSGTL-UHFFFAOYSA-N	171.164	-2.624	30	10	AAEE	
C#C[C@@]1(O)CCN([C@H](C)C(N)=O)C1	307205649	GUAYQNAZUTXEOR-VXNVDRBHSA-N	182.223	-1.070	30	10	AAEE	
C#CCC(=O)NC[C@H](O)CN	307678260	NZDGPKNQEKONFP-ZCFIWIBFSA-N	156.185	-1.555	30	10	AAEE	
CON=C(C(=O)O)C(N)=NO	307774789	MUZREQUGMJRMGH-UHFFFAOYSA-N	161.117	-1.180	30	10	AAEE	
CN(C)/C=C1\C(=O)NC(=O)C1=O	379329793	FLYLOAUBMWCPEU-ARJAWSKDSA-N	168.152	-1.343	30	10	AAEE	
CNC(=N)NN=CC(=O)O	383551067	UGOZUKUJFOVZMO-UHFFFAOYSA-N	144.134	-1.199	30	10	AAEE	
C#CCNCCN1CCS1(=O)=O	395493915	JEWXBTNDTPROAI-UHFFFAOYSA-N	188.252	-1.145	30	10	AAEE	
CC[N+]1=C=C(C(=O)[C@@H](C)O)NN1	642824617	NZWHPFCRFUHIRE-RXMQYKEDSA-N	170.192	-1.455	30	10	AAEE	
COC1=C(OC2CNC2)NC#CN1	642847777	DFEXKVPPAHETKA-UHFFFAOYSA-N	181.195	-1.141	30	10	AAEE	
CN[C@@H]1CCN(C[C]2C#CNN2)C1	642861693	PPARXSWNBUYQSB-MRVPVSSYSA-N	179.247	-1.119	30	10	AAEE	
NC[C@@H]1C[C@H]1C(=O)NCC#CCO	715190896	OFFBGDCMSVPNLA-JGVFFNPUSA-N	182.223	-1.307	30	10	AAEE	
C#C[C@@H](CO)NC(=O)CCCO	718216842	GTMWEHURSUPEDS-ZETCQYMHSA-N	171.196	-1.131	30	10	AAEE	
C#C[C@](C)(N)C1=C=[N+](C)NN1	885238432	MUKUJUUFCCYBCI-ZETCQYMHSA-N	151.193	-1.444	30	10	AAEE	
CN1C#C[C-](C(=O)C2=C=NNN2C)N1	885572994	CRDHWBPMKAIUAE-UHFFFAOYSA-N	190.186	-1.583	30	10	AAEE	
CN1C#C[C-]([C@@H](N)[C-]2NC#CN2C)N1	885579149	STZRRTVDRWGQKN-MRVPVSSYSA-N	189.222	-1.801	30	10	AAEE	
C#CC(=O)NC1=C=NN(C)[C-]1C(=O)O	885610623	BHSLCZKVGJALNK-UHFFFAOYSA-N	192.154	-1.234	30	10	AAEE	
C[C@@H](N)C1=C=[N+]([C@H]2CCNC2=O)NN1	885767891	BBXIEXFWGFWEOA-VDTYLAMSSA-O	196.234	-2.189	30	10	AAEE	
C[C@H](F)C/N=C1/C#CC2=NNNN2N1	885799502	AWJQUGXJMVIJHE-YFKPBYRVSA-N	196.189	-1.097	30	10	AAEE	
C#CCNC(=O)CN1C[C@@H]2C[C@]2(O)C1	1333083127	DSJQDKIAADYWOE-WPRPVWTQSA-N	194.234	-1.198	30	10	AAEE	
O=C1NC(=NCC2OCCO2)NC1=O	1880417210	UZXZZDRSIYFARF-UHFFFAOYSA-N	199.166	-2.039	30	10	AAEE	
C#CC(=O)N[C@H](C)[C@@H](O)C(=O)O	1880588971	OZGHJMHGXYUUGX-INEUFUBQSA-N	171.152	-1.430	30	10	AAEE	
C#CCOCC(=O)NC1CNC1	1881027718	DAQXYAAPLHJYKO-UHFFFAOYSA-N	168.196	-1.276	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@@H](CC)C(N)=O	1882536730	OMFLFHXJBYWMOH-WDSKDSINSA-N	185.227	-1.120	30	10	AAEE	
CN=C(NN)N1[C@H]2C[C@H]1CN(C)C2	1882777381	DMZJOMMEMPLXJP-BQBZGAKWSA-N	183.259	-1.176	30	10	AAEE	
O=C1NC(=NC[C@@H]2CCO2)NC1=O	1882953087	AOGMPIDOKFQWEE-BYPYZUCNSA-N	183.167	-1.623	30	10	AAEE	
C=C[C@H](O)CN1C[C@@H](O)C[C@@H]1CO	1883332752	LWUYLQWCVZKFRY-VGMNWLOBSA-N	187.239	-1.039	30	10	AAEE	
C=C[C@H](O)CN1CC(O)(C(N)=O)C1	1883346005	VIJMXDASNKKAGY-LURJTMIESA-N	186.211	-1.935	30	10	AAEE	
N#CC[C@H](O)CN[C@@H]1CNC(=O)C1	1884123766	OMYPRISCMTURNJ-BQBZGAKWSA-N	183.211	-1.261	30	10	AAEE	
Cn1nncc1CCN=C1NCCN1	1885382282	CPEBKIJOMAZTTM-UHFFFAOYSA-N	194.242	-1.094	30	10	AAEE	
O=CCN1C[C@@H]2CS(=O)(=O)[C@H]2C1	1887083658	GYBSPLWWYYEEFZ-RQJHMYQMSA-N	189.236	-1.086	30	10	AAEE	
C#CCNC(=O)CNC(=O)CCCN	1887694389	POLXHSYWPZWVLB-UHFFFAOYSA-N	197.238	-1.409	30	10	AAEE	
C[C@H](N)C#CC(=O)N1CC[C@H]1CO	1889816590	LNYGRTNCKCLAJY-YUMQZZPRSA-N	182.223	-1.070	30	10	AAEE	
C#CC[C@@H](CO)NC1(C(=O)O)COC1	1892965079	MIJUZXXQSWDFME-ZETCQYMHSA-N	199.206	-1.186	30	10	AAEE	
C=CCNC(=O)N[C@@H]1CC(=O)NC1=O	1905558813	MLWXJUVRPPTOMN-RXMQYKEDSA-N	197.194	-1.113	30	10	AAEE	
CN=C(Cn1cncn1)NN	1928688407	HGTPGDYLKJIIPC-UHFFFAOYSA-N	154.177	-1.230	30	10	AAEE	
CN=C(NC)N[C@@H]1CN(C)C[C@H]1O	1928785513	BANWUZRSTCTYBN-RNFRBKRXSA-N	186.259	-1.544	30	10	AAEE	
C#C[C@@H](CCn1cnnn1)NN	1928829789	VKRUTOYMLQKXFW-LURJTMIESA-N	166.188	-1.472	30	10	AAEE	
C#CC(=O)N[C@H]1CNCCOC1	1931920991	FVTIDXPUHSMWOQ-ZETCQYMHSA-N	168.196	-1.276	30	10	AAEE	
C#CC(=O)NC[C@@H]1CNCCOC1	1954377770	BXKOELVTJWKPKH-QMMMGPOBSA-N	182.223	-1.028	30	10	AAEE	
N#CCN1CC[C@@](O)(CO)[C@H](O)C1	2209148127	XZYOKNJPTPKLNS-HTQZYQBOSA-N	186.211	-1.700	30	10	AAEE	
COCC#C[C@H](O)[C@H]1COC[C@H]1N	2209263993	GBNKDMOUXFLXOX-YIZRAAEISA-N	185.223	-1.029	30	10	AAEE	
CN(C)CCN(CC#CCO)CCN	2241372657	AGSGUVBVPCVMFK-UHFFFAOYSA-N	199.298	-1.196	30	10	AAEE	
C#CC1(NC(=O)C(=O)NCC#N)CC1	2241909508	ASXBPMKHRIHUER-UHFFFAOYSA-N	191.190	-1.092	30	10	AAEE	
C=C(C)C(=O)NC(CO)(CO)CO	33986170	PQWVIUSCFLEBHJ-UHFFFAOYSA-N	189.211	-1.606	30	10	AAEE	
NC1=N[C@@H](C=O)[C@@H](C(=O)O)N1	39063137	JIJQOOYBYDZQKI-HRFVKAFMSA-N	157.129	-2.075	30	10	AAEE	
NC(=O)CCN/C(N)=N/O	52833739	SZNVYDOISWYCLX-UHFFFAOYSA-N	146.150	-1.845	30	10	AAEE	
CO[C@H]1CN[C@H](C(=O)NO)C1	69635545	GUCJIIXVTYDGFS-UHNVWZDZSA-N	160.173	-1.131	30	10	AAEE	
CNN/N=C1\N=CN=C1C(N)=O	100385826	KNZAVOVKKCNCEG-YHYXMXQVSA-N	168.160	-2.008	30	10	AAEE	
CNC(=N)N=C1NCCN1	104602430	RWNSWTHPGHEHJD-UHFFFAOYSA-N	141.178	-1.311	30	10	AAEE	
NC1=NN=C(N)C1=NNc1nnc[nH]1	114849171	FPODTKKZLBYTCE-UHFFFAOYSA-N	193.174	-1.784	30	10	AAEE	
OCC#CC[C@@H](O)CO	138764069	OKMPYZHMTKIVJD-ZCFIWIBFSA-N	130.143	-1.275	30	10	AAEE	
C[C@H](O)[C@H](O)[C@@H](O)[C@H](N)C=O	146565210	NTBYIQWZAVDRHA-FSIIMWSLSA-N	163.173	-2.385	30	10	AAEE	
C#C[C@@H](C)NC(=O)C(=O)NCC#N	166842236	VRPXEGVMHZKBGW-ZCFIWIBFSA-N	179.179	-1.236	30	10	AAEE	
CN/C(=N\N)[C@H](C)S(C)(=O)=O	167893600	PZFPIXYNNITDSW-BYPYZUCNSA-N	179.245	-1.089	30	10	AAEE	
NC(N)=N/C(N)=N/[C@@H]1CCCC[C@H]1O	216061303	JKZMYKSYZGNIJG-PHDIDXHHSA-N	199.258	-1.122	30	10	AAEE	
CO[C@H]1CN(/C(N)=N/N)C[C@@H]1OC	234866808	MNAUNWVCJIBZQM-WDSKDSINSA-N	188.231	-1.480	30	10	AAEE	
CN(C)[C@H](CO)[C@H](O)[C@@H](O)C=O	238296582	HGFVQPOMKAJGBF-VQVTYTSYSA-N	177.200	-2.170	30	10	AAEE	
C[C@H](O)C1=CC(=O)[C@@H](O)[C@H]1O	257459963	JYDDAHDSJLLHSV-DKPVMLCSSA-N	158.153	-1.402	30	10	AAEE	
N#C[C@H](N)CN1CCN(C(N)=O)CC1	260997368	VGTAUXBKOHAKRG-ZETCQYMHSA-N	197.242	-1.466	30	10	AAEE	
N#C[C@H](N)CN1CCNCCC1=O	261030795	FVUIFXGMIUQXOB-ZETCQYMHSA-N	182.227	-1.341	30	10	AAEE	
C#C[C@@H](NN)c1cn(C)nn1	306195275	OLAWCJWFDKOELB-RXMQYKEDSA-N	151.173	-1.047	30	10	AAEE	
C#C[C@@H](COC)N=C(N)N	306223012	REXYXMQERFHGBQ-YFKPBYRVSA-N	141.174	-1.092	30	10	AAEE	
N#CCC(=O)NC1=NCC(=O)N1	306401020	PDRHSZSVMVOTMS-UHFFFAOYSA-N	166.140	-1.498	30	10	AAEE	
N[C@H](C=O)[C@H](N)[C@H](O)[C@@H](O)CO	307916270	MHLLXJQXRRXAQH-DPYQTVNSSA-N	178.188	-3.446	30	10	AAEE	
C[C@H](ON)C(=O)NO	606242200	QGESWHIEMDWSAA-REOHCLBHSA-N	120.108	-1.229	30	10	AAEE	
C#CCN(CC(=O)O)[C@@H]1CCNC1=O	691494629	LGGQHMZYUMGXEK-SSDOTTSWSA-N	196.206	-1.105	30	10	AAEE	
O=CCN1C[C@H](CO)[C@@H](CO)C1	704777477	CPMJZKPDQBNGBA-HTQZYQBOSA-N	173.212	-1.282	30	10	AAEE	
CC#CC[C@@H](CO)NC[C@H](N)C(N)=O	717829021	HAORLYXMWMDWPB-YUMQZZPRSA-N	199.254	-1.837	30	10	AAEE	
C#C[C@@H](CO)NCC(=O)NCCC#N	718172739	MBKQPZWPYWEYQZ-QMMMGPOBSA-N	195.222	-1.400	30	10	AAEE	
C#C[C@@H](O)C1=C=NN(C)[C-]1N	885239419	JIQLNVCJWBSJSD-ZCFIWIBFSA-N	150.161	-1.115	30	10	AAEE	
CN1C#C[C-]([C@@H](O)C(F)(F)CN)N1	885570986	BVSKHUQSLMZLKK-ZCFIWIBFSA-N	190.173	-1.116	30	10	AAEE	
NC[C-]1NC#CN1C[C@@H]1CCC(=O)N1	885686148	LQNWOWPXOWEGFH-ZETCQYMHSA-N	193.230	-1.463	30	10	AAEE	
CCN1C#CN[C-]1[C@@H]1NNC(=O)[C@@H]1C	885687940	REZNXZLWMFDZQI-RNFRBKRXSA-N	193.230	-1.042	30	10	AAEE	
N#CCN[C@@]1(C(N)=O)CCOC1	1473588407	XIXJOZXDKKAPTI-ZETCQYMHSA-N	169.184	-1.256	30	10	AAEE	
C#C[C@H](CC)NC(=O)[C@@H](N)CO	1881237701	TWGJLAOYSXZYOE-RQJHMYQMSA-N	170.212	-1.166	30	10	AAEE	
C[C@H](NC[C@H](O)CC#N)C(N)=O	1881575255	JSAHZJYBZDLGQT-NTSWFWBYSA-N	171.200	-1.276	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H]1CNC(=O)C1	1882537583	ZIKUGVQTBKQYQM-PHDIDXHHSA-N	183.211	-1.496	30	10	AAEE	
CCC[C@@H](NC(=NC)NN)C(N)=O	1882702470	VEGKWMYOUSSRDU-RXMQYKEDSA-N	187.247	-1.321	30	10	AAEE	
C#CC1CN(C(=O)[C@@]2(O)CCNC2)C1	1886137471	GNVNRWSJBHGAMK-SNVBAGLBSA-N	194.234	-1.198	30	10	AAEE	
C#CC#CC1CN(C(=O)CON)C1	1887352856	FYOZXOQZKMNKKO-UHFFFAOYSA-N	178.191	-1.028	30	10	AAEE	
C#CC(=O)[C@H](O)C[C@@H]1CNCCO1	1892741432	KJOIIDLTWUOCOU-VXNVDRBHSA-N	183.207	-1.072	30	10	AAEE	
CCN(O)C(=O)[C@@H](N)CCO	1923540669	JZXHORMTBXQPGH-YFKPBYRVSA-N	162.189	-1.066	30	10	AAEE	
CCCN=C(Cn1cnnn1)NN	1928697532	AWXKCQCGCBFEHV-UHFFFAOYSA-N	183.219	-1.055	30	10	AAEE	
N[C@@H]1COC[C@@]1(O)C(=O)C1=CCCO1	1930134594	MRPKZGCZMBKONE-APPZFPTMSA-N	199.206	-1.052	30	10	AAEE	
CN=C(NC)N[C@@H](COC)C(N)=O	1932165128	OFSWRSSXWYUSNB-YFKPBYRVSA-N	188.231	-1.719	30	10	AAEE	
C#CCN(CCN)c1nnnn1C	1933485631	RQLABFMOBXPIIR-UHFFFAOYSA-N	180.215	-1.392	30	10	AAEE	
OCC#CCN1CCO[C@H]2CNC[C@@H]21	1934400778	IMQYBVMCRZQWOL-UWVGGRQHSA-N	196.250	-1.345	30	10	AAEE	
C#CCC(=O)[C@@H](O)[C@@H]1COCCN1	1954102180	VXFYRQPZDAQRNX-CBAPKCEASA-N	183.207	-1.072	30	10	AAEE	
C#CC(=O)N[C@H](C(=O)O)C1COC1	1954528525	HOQJJUJBIFXFDT-ZETCQYMHSA-N	183.163	-1.165	30	10	AAEE	
C=C(CO)CN1CC(=O)NC(=O)C1	1954825476	RBEJPBAFISCRCT-UHFFFAOYSA-N	184.195	-1.507	30	10	AAEE	
N#CCNC(=O)[C@@H]1CC(C(=O)O)=NO1	1955329241	TXOIIVUYLYSLEM-YFKPBYRVSA-N	197.150	-1.144	30	10	AAEE	
CCn1nnnc1CNC(=NC)NN	1956716728	YOYRYZMGNBZISX-UHFFFAOYSA-N	198.234	-1.768	30	10	AAEE	
NOCC(=O)NCC#CCCO	2209004419	GTGDRAJEEDSQIZ-UHFFFAOYSA-N	172.184	-1.621	30	10	AAEE	
N[C@@H]1C(=O)N(O)C[C@@H]1O	3805110	VGRRTBHWJUGFGT-HRFVKAFMSA-N	132.119	-2.094	30	10	AAEE	
C#CCNCCn1ccc(=O)[nH]c1=O	53526524	MLXQFMIXHJINCK-UHFFFAOYSA-N	193.206	-1.241	30	10	AAEE	
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CS	104399270	CMAPKTMUFOTYAF-SLPGGIOYSA-N	196.224	-2.441	30	10	AAEE	
NC(=O)OCCN/C(N)=N/O	135283523	UMIQBRCACPZEOD-UHFFFAOYSA-N	162.149	-1.625	30	10	AAEE	
C[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO	142354223	CNWBTZYTRXYJLZ-BWBBJGPYSA-N	178.184	-2.104	30	10	AAEE	
COC(=O)C(=O)N1CCO[C@@H](C#N)C1	159276180	POXZKVJZGXEKIP-LURJTMIESA-N	198.178	-1.090	30	10	AAEE	
C[C@H](O)[C@H](C=O)NC(=O)CN	209028391	ZWRSFZFPAQIVJA-WHFBIAKZSA-N	160.173	-1.990	30	10	AAEE	
NC(N)=N[C@H]1CC[C@](O)(C(=O)O)C1	217020268	WOZNLKGOMPOPQK-MHTLYPKNSA-N	187.199	-1.372	30	10	AAEE	
C=CCN1CC(=O)N[C@H](CN)C1	218767255	QVZBJXNTNCKHSM-SSDOTTSWSA-N	169.228	-1.069	30	10	AAEE	
C=C(CCO)[C@@H](N)[C@@H](O)CCO	221252306	NWWSPUWSBOULKY-JGVFFNPUSA-N	175.228	-1.004	30	10	AAEE	
C[C@]1(C#N)CNC(=O)CN1	260076720	BFFOKCHQFHQYCW-LURJTMIESA-N	139.158	-1.012	30	10	AAEE	
N/C(=N\O)N1C[C@H](O)[C@@H](CO)C1	306472735	TYEPRRZSDDAUKG-UHNVWZDZSA-N	175.188	-2.025	30	10	AAEE	
C[C@H](CO)NN=Cc1nnn(C)n1	308225442	DOFGQCKASPQXMV-RXMQYKEDSA-N	184.203	-1.486	30	10	AAEE	
CC(=O)N[C@H](C=O)[C@@H](O)CC(=O)O	379365714	JTRSZBSQXKPYNP-RITPCOANSA-N	189.167	-1.474	30	10	AAEE	
CN1C#C[C-](C2(N)COC2)N1	642856850	YQJISHCBWINIRE-UHFFFAOYSA-N	152.177	-1.343	30	10	AAEE	
C#CC[C@H](N)[C@H](O)C1=C=NN(C)N1	642865945	DEEDZPPGEUNRTL-XPUUQOCRSA-N	180.211	-1.384	30	10	AAEE	
C#CC[C@@H](CO)N[C@H](CN)C(=O)O	717808762	VJVVWESMPYZEOF-NKWVEPMBSA-N	186.211	-1.628	30	10	AAEE	
NC[C@H](N=C1NC(=O)C(=O)N1)C1CC1	722119408	FVLCPGJBZUCYOG-YFKPBYRVSA-N	196.210	-1.674	30	10	AAEE	
C#CCNC(=O)[C@H](C)N1C#CNN1	885359730	XCOFIRFSSWXPEE-ZETCQYMHSA-N	178.195	-1.633	30	10	AAEE	
CN1C#C[C-](C(=O)NC2CC(O)C2)N1	885754223	OUGYJAYIUDADFH-UHFFFAOYSA-N	194.214	-1.431	30	10	AAEE	
CN1C#CN[C-]1N1C[C@@H](O)C[C@H]1CO	885850331	PBDCSXBNGMJJAP-YUMQZZPRSA-N	196.230	-1.686	30	10	AAEE	
C=C[C@@H](N)c1nc(=N)[nH]c(=N)[nH]1	1880954337	HAWPKNMCFGZCEJ-GSVOUGTGSA-N	166.188	-1.117	30	10	AAEE	
C#CC(=O)N1C[C@@H](O)C[C@@H]1CN	1881031053	DGPWNRBXICXSIH-RQJHMYQMSA-N	168.196	-1.460	30	10	AAEE	
C#CC1(O[C@@H](CN)C(=O)O)COC1	1881911586	YYVYMKRTAKKFFM-LURJTMIESA-N	185.179	-1.183	30	10	AAEE	
C#CCN1CC2(C1)OC[C@H](O)[C@H]2O	1882573755	HBIRAGKDXFGWSR-JGVFFNPUSA-N	183.207	-1.574	30	10	AAEE	
N#C[C@H](NCCO)[C@H]1CNCCO1	1883929516	YRHPPCMOZUEFFQ-JGVFFNPUSA-N	185.227	-1.551	30	10	AAEE	
C#CCNC(=O)CNC/C=C/C(=O)O	1887688093	ZQBWAPKIFYWIFT-ONEGZZNKSA-N	196.206	-1.034	30	10	AAEE	
C=CC1(O)CN(CCn2cnnn2)C1	1891927792	XXRLQSMZZJKUIT-UHFFFAOYSA-N	195.226	-1.094	30	10	AAEE	
N#CCN1CCNC(=O)[C@@H]1C1CNC1	1893408947	IQNCGTSNEFELMJ-QMMMGPOBSA-N	194.238	-1.470	30	10	AAEE	
N#C[C@@H](NCCCO)[C@@H]1CNCCO1	1899258562	RUTIWRPHSSHSLX-BDAKNGLRSA-N	199.254	-1.161	30	10	AAEE	
C#CCN(CCO)C[C@H]1CNCCO1	1899455940	MYYYOXBBXMTDEZ-SNVBAGLBSA-N	198.266	-1.098	30	10	AAEE	
CN=C(NC[C@H](O)CO)NC1CC1	1923974291	YJTOKBAJHBYENY-ZETCQYMHSA-N	187.243	-1.333	30	10	AAEE	
N#C[C@H](N)CN1C[C@@H]2OCCO[C@@H]2C1	1930248176	SJCUNYQRVRNRCN-XHNCKOQMSA-N	197.238	-1.063	30	10	AAEE	
C#CC[C@H](CO)NC(=O)[C@@H](N)CO	1931764029	XUDLWBFXQDOSAN-RQJHMYQMSA-N	186.211	-2.194	30	10	AAEE	
C#CCN(CCOC)[C@H]1CNC[C@H]1O	1932556802	UGGHFDQFIGFNOS-VHSXEESVSA-N	198.266	-1.099	30	10	AAEE	
N[C@H]1COCC[C@@H]1C(=O)NO	1953242692	MWMCRZGAZVFUSP-WHFBIAKZSA-N	160.173	-1.144	30	10	AAEE	
C#C[C@@H](CO)NS(=O)(=O)CCO	1953440991	MITAGFLJIYFLAH-LURJTMIESA-N	193.224	-2.108	30	10	AAEE	
C#CCN(C)C(=O)[C@H](N)[C@@H](C)O	1953764179	APCOFMHFXYBYPY-RNFRBKRXSA-N	170.212	-1.214	30	10	AAEE	
C#CCOCCN1CC(O)(CO)C1	1954056526	JGCBHQASOCWWJW-UHFFFAOYSA-N	185.223	-1.325	30	10	AAEE	
C#CC#CCN[C@@H](CN)C(=O)OC	1954160085	MPWQCJQEFLVEAU-QMMMGPOBSA-N	180.207	-1.287	30	10	AAEE	
C[C@H]1C(=O)NC(=O)CN1C[C@@H]1CO1	1954824347	WYSBMLRVISHBQT-NTSWFWBYSA-N	184.195	-1.268	30	10	AAEE	
C#CC#CCN=c1cc(N)[nH]c(=N)[nH]1	1957136830	PNSJWXHOZDRAMJ-UHFFFAOYSA-N	187.206	-1.058	30	10	AAEE	
C#CCOCC(=O)N1CCNC(=O)C1	1963672913	ISNUZNMVDUTFMY-UHFFFAOYSA-N	196.206	-1.405	30	10	AAEE	
CCn1c(O)cc(=O)n(CC=O)c1=O	2241379829	QWYFLUFHIDMEQL-UHFFFAOYSA-N	198.178	-1.066	30	10	AAEE	
COC(=O)[C@@H](C)NCC(=O)NCC#N	49360650	QYTVAYSUNXDCGZ-ZCFIWIBFSA-N	199.210	-1.223	30	10	AAEE	
N#C[C@@H]1CNCCN1CC(N)=O	85804871	HOMZLLNREIUPOA-ZCFIWIBFSA-N	168.200	-1.731	30	10	AAEE	
C=CCOC(=O)[C@H](N)CC(N)=O	143798469	NWDZOPNRDNHWEP-RXMQYKEDSA-N	172.184	-1.082	30	10	AAEE	
COC(=O)CN1C=CC(=O)[C@H](N)C1=O	147518733	FIYFGVVOHKJZEB-ZETCQYMHSA-N	198.178	-1.588	30	10	AAEE	
N#CCN1C[C@@H](O)[C@H](O)C1	236541082	MAOQWDQKGAEYSV-PHDIDXHHSA-N	142.158	-1.453	30	10	AAEE	
C[N+](C)(C)[C@H](CNC=O)C(N)=O	238485811	UKBMZYYQVOFVRC-ZCFIWIBFSA-O	174.224	-1.708	30	10	AAEE	
N#Cc1nc(NCC(N)=O)no1	259824383	WYFZTLWWOWVSCY-UHFFFAOYSA-N	167.128	-1.162	30	10	AAEE	
N#C[C@H]1CN(CCO)C(=O)CO1	260700849	RRDSEZWRBROGGR-LURJTMIESA-N	170.168	-1.270	30	10	AAEE	
C#CC(=O)N1CC[C@H](CO)[C@H](O)C1	306179125	QTCLYNPIURHRJS-HTQZYQBOSA-N	183.207	-1.179	30	10	AAEE	
O=C1C=CC(C(O)O)=CC1=O	306728004	NCVJIUGVBSSENR-UHFFFAOYSA-N	154.121	-1.069	30	10	AAEE	
C#CCN1C(=O)C[C@@H](O)C1=O	307517030	ILTHHIQLMWTGNE-RXMQYKEDSA-N	153.137	-1.261	30	10	AAEE	
C#CCN(C)CCNC(=O)C(=O)O	393918329	GJWHFONEYIDTFQ-UHFFFAOYSA-N	184.195	-1.248	30	10	AAEE	
CN(C)C[C@H](N)[C-]1C#CN(C)N1	642841036	ZOZBBPVRHXUISI-ZETCQYMHSA-N	167.236	-1.182	30	10	AAEE	
C=C[C@H](CO)NC[C@H](N)C(=O)O	717505959	VVDOGSDCRVMCGB-RITPCOANSA-N	174.200	-1.465	30	10	AAEE	
C=C[C@H](CO)NC[C@H](O)CC(=O)O	717514989	HUHFGDBCVGPHQE-RNFRBKRXSA-N	189.211	-1.042	30	10	AAEE	
OCC#CCNC[C@H]1COCCO1	717557145	XHZWGWFRXRIKMR-VIFPVBQESA-N	185.223	-1.013	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H]1CNCCO1	718149103	CBMBSPYQZOXYMA-SFYZADRCSA-N	198.222	-1.915	30	10	AAEE	
N[C@@H]1C[C@@H]1N=C1NC(=O)C(=O)N1	722062827	FWVXGMSVQIWLFB-GBXIJSLDSA-N	168.156	-2.312	30	10	AAEE	
CN1C#CN[C-]1[C@H](O)[C@H](N)CO	885325297	PWXBFYOQRLSFQA-PHDIDXHHSA-N	170.192	-2.390	30	10	AAEE	
C#CCONC1CS(=O)(=O)C1	885348213	DBKQTQJAROHVRV-UHFFFAOYSA-N	175.209	-1.062	30	10	AAEE	
N=C1C#C[C-](N2CC3(COC3)C2)NN1	885591878	QKLKSJNODJVANG-UHFFFAOYSA-N	191.214	-1.103	30	10	AAEE	
CN1NN=C=C1[C@H](O)[C-]1NC#CN1C	885614852	DLXLACIMLXRFEE-ZETCQYMHSA-N	192.202	-1.791	30	10	AAEE	
CN1C#CN/C1=C(\N)N1CCOCC1	885687631	WNTSXDCBHDPFPH-HJWRWDBZSA-N	194.238	-1.143	30	10	AAEE	
C=C[C@]1(O)CCN([C@@H]2CNC[C@H]2O)C1	1877266775	DMZQQTPBLVPASH-BBBLOLIVSA-N	198.266	-1.058	30	10	AAEE	
C=C(C)C(=O)N[C@H](CN)CO	1880284742	AZZPPJVQEXKSHN-ZCFIWIBFSA-N	158.201	-1.002	30	10	AAEE	
CN(O)C(=O)C1(CN)COC1	1880335545	IPEVHLQKZXDBPC-UHFFFAOYSA-N	160.173	-1.191	30	10	AAEE	
C=C(CO)CN1CCC1(CO)CO	1883348520	ALEDEGHRECNWMK-UHFFFAOYSA-N	187.239	-1.036	30	10	AAEE	
C=CC[C@H](CN)N=c1nn[nH]n1C	1883441338	MFUSNZRBDRCFQX-ZCFIWIBFSA-N	182.231	-1.053	30	10	AAEE	
NCC#CC(=O)N1C[C@H](O)C[C@@H](O)C1	1886141513	BLKDQACWMHGTJA-HTQZYQBOSA-N	198.222	-2.097	30	10	AAEE	
OCC#CCN1C[C@H](O)C[C@@H]1CO	1886216535	SXKMRZNOWAAAPP-RKDXNWHRSA-N	185.223	-1.590	30	10	AAEE	
C=CCNC(=O)CN1CC(C(N)=O)C1	1892483080	AOPJKYZBKLKNQM-UHFFFAOYSA-N	197.238	-1.294	30	10	AAEE	
CN1C[C@H](O)[C@@H](NOCC#N)C1	1935078622	YJKBCAAHPLEJGK-BQBZGAKWSA-N	171.200	-1.294	30	10	AAEE	
CS(=O)(=O)C[C@H](N)OCC#N	1952193999	AYJIMEXVXVQSQM-RXMQYKEDSA-N	178.213	-1.144	30	10	AAEE	
N#C[C@H]1C[C@@]1(N)c1nn[nH]n1	1953022412	UEPLIKZWSZUPFV-WUJLRWPWSA-N	150.145	-1.103	30	10	AAEE	
OCC#CCN1CC(F)(CO)C1	1953711815	WKDQRSSAVHOLFD-UHFFFAOYSA-N	173.187	-1.002	30	10	AAEE	
C#C[C@@H]1CCN1C(=O)CNCCO	1953939578	KNLGHOYVVHFSOC-MRVPVSSYSA-N	182.223	-1.198	30	10	AAEE	
C#CC[C@@H](N)C(=O)N(O)CC(=O)O	1954717725	VXOJXHWMDLAMRZ-RXMQYKEDSA-N	186.167	-1.361	30	10	AAEE	
C#CCC(=O)N1CC(NC)(C(N)=O)C1	1956372770	HOSZLKZHTOCXJT-UHFFFAOYSA-N	195.222	-1.705	30	10	AAEE	
CC#CC(=O)NC[C@@H]1NC[C@H](O)[C@@H]1O	2209518156	CTENGVHCHQPAPQ-ACLDMZEESA-N	198.222	-2.181	30	10	AAEE	
C=CCN1CCN(C(=O)CO)CC1=O	2209873276	QDGIMPJQMHWPKF-UHFFFAOYSA-N	198.222	-1.165	30	10	AAEE	
C#CCN(OC)C(=O)[C@@H](N)CCO	2241805238	USBBKLUZQURDDS-ZETCQYMHSA-N	186.211	-1.281	30	10	AAEE	
N#C[C@]1(F)C(=O)N=C(O)N[C@H]1O	39332005	TXDAAMARMYNDQO-JLAZNSOCSA-N	173.103	-1.420	30	10	AAEE	
CN1C[C@H](C#N)N[C@@H](C(=O)O)C1	74332259	GBSHHUIMAMPOJE-NTSWFWBYSA-N	169.184	-1.133	30	10	AAEE	
C[C@@H](N)C[C@@H](O)C(=O)NO	104641245	IBFGVULSCBNMPL-QWWZWVQMSA-N	148.162	-1.410	30	10	AAEE	
N/N=C(\N)N1CCN2C(=O)CC[C@@H]2C1	123486521	UFTPGWFAOUDCFI-ZCFIWIBFSA-N	197.242	-1.519	30	10	AAEE	
C#CC[C@H](N)C(=O)N[C@@H]1CONC1=O	131118277	FUKZIYDAZGJOFJ-NTSWFWBYSA-N	197.194	-2.117	30	10	AAEE	
N#CCCOC(=O)[C@H](N)CO	144962434	FJFQBGMCJZLQPK-RXMQYKEDSA-N	158.157	-1.237	30	10	AAEE	
C[C@@H](C#N)CNC(=O)[C@@H]1C[C@@H](O)CN1	226998887	SQBBCTJHHUTVMK-RNJXMRFFSA-N	197.238	-1.015	30	10	AAEE	
O=C[C@@H]1OCO[C@@H]1CO	238658165	BQJXAPUKOXECKB-CRCLSJGQSA-N	132.115	-1.081	30	10	AAEE	
C#C[C@](O)(C=C)[C@H](O)CO	306535407	FYLGHLWGPXXHML-RQJHMYQMSA-N	142.154	-1.110	30	10	AAEE	
C#C[C@@H](C)NC(=O)[C@@H]1CNC(=O)N1	306824276	SSJUKIXNUBADPW-RITPCOANSA-N	181.195	-1.194	30	10	AAEE	
C#CC(=O)N[C@H]1CCN(C)C1=O	307460619	FRZBBRUWVLWHOD-LURJTMIESA-N	166.180	-1.034	30	10	AAEE	
COCC1(O)CN(CC=O)C1	307664222	YMVAYJUNAHKPCJ-UHFFFAOYSA-N	159.185	-1.122	30	10	AAEE	
C#CCCC(=O)NC[C@H](O)CN	382525079	RMOHYHWZPYQCKY-SSDOTTSWSA-N	170.212	-1.164	30	10	AAEE	
COC(=O)Cn1nnc(C#N)c1N	642842471	BRLWRERIPBYHEC-UHFFFAOYSA-N	181.155	-1.095	30	10	AAEE	
C#CC[C@H](N)[C@H](O)[C-]1NC#CN1C	642859526	KZSLXYOOFNXBSY-YUMQZZPRSA-N	178.215	-1.359	30	10	AAEE	
C#CC[C@@H](CO)NC[C@@H](O)CO	717841488	PZWBBWCKGJRHAO-JGVFFNPUSA-N	173.212	-1.687	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H]1C[C@H](N)C1	718208474	BRNQIFCSDIHOSQ-BWZBUEFSSA-N	182.223	-1.166	30	10	AAEE	
N[C@@H](C1=C=NNN1)[C-]1C#CN[C]=C1F	885206409	KHJNHJWUGAULLX-MRVPVSSYSA-N	191.169	-1.357	30	10	AAEE	
CN(C(=O)[C-]1C#CON1)C1CNC1	885390064	HLOZJHJYSLQGGU-UHFFFAOYSA-N	180.187	-1.556	30	10	AAEE	
CN1C#CN(C[C@H]2CCN2)[C-](O)C1=O	885754298	UDFZQSOKYNHDCW-SSDOTTSWSA-N	194.214	-1.097	30	10	AAEE	
CN1C#CN[C-]1[C@H](O)[C@H]1COCCN1	885849946	FRXOWDOEIHPDID-HTQZYQBOSA-N	196.230	-1.721	30	10	AAEE	
CN1C#CN[C-]1[C@H](N)[C@H]1COCCO1	885850152	MGSXGVSMWYYJOC-HTQZYQBOSA-N	196.230	-1.328	30	10	AAEE	
CON=CC(=O)NC1=NCC(=O)N1C	898772372	CHIXRAXELHNSMM-UHFFFAOYSA-N	198.182	-1.437	30	10	AAEE	
C#CCNC[C@H]1CC(=O)N(C)N1	953030276	KMWOLTSTMWSSAL-SSDOTTSWSA-N	167.212	-1.056	30	10	AAEE	
Cn1nncc1C(=O)N[C@@H](C#N)CO	1636605350	QZKAPVYCGUSLFF-YFKPBYRVSA-N	195.182	-1.571	30	10	AAEE	
C=CCONC(=O)[C@@H](O)CN	1880160012	IBDJXRLWXQVWDM-YFKPBYRVSA-N	160.173	-1.460	30	10	AAEE	
C=C[C@H](N)C(=O)NCCNC(C)=O	1882537297	VTQAMAKYSBDFQR-ZETCQYMHSA-N	185.227	-1.248	30	10	AAEE	
C=C[C@@H](O)CN1CCNC[C@H]1CN	1883330798	AFJIGULPOSIWKV-RKDXNWHRSA-N	185.271	-1.234	30	10	AAEE	
C#C[C@H](CO)N=c1[nH]c(=N)n(C)[nH]1	1892905217	JRPMKMIEKQLZAR-RXMQYKEDSA-N	181.199	-1.944	30	10	AAEE	
COCCN=C(Cn1cncn1)NN	1928689571	XWKNYAMWJXBUSM-UHFFFAOYSA-N	198.230	-1.214	30	10	AAEE	
C#CCN(C)[C@@H]1CNC[C@@H]1O	1929089950	GYRIPQPQHKTQRS-SFYZADRCSA-N	154.213	-1.116	30	10	AAEE	
CN[C@H]1COC[C@H]1C(=O)NOCC#N	1930354786	KKWLEKKCQMDVHM-RQJHMYQMSA-N	199.210	-1.208	30	10	AAEE	
C#CCOCCNCCNC(N)=O	1930876772	LCFGFTSXDCXEBN-UHFFFAOYSA-N	185.227	-1.106	30	10	AAEE	
C=C(CO)CN1C(=O)C(=O)N(C)C1=O	1934320089	YJTKRUYIVCYSHL-UHFFFAOYSA-N	198.178	-1.045	30	10	AAEE	
C[C@H](O)[C@@H](N)C(=O)NC[C@@H](C)C#N	1954252645	AZJVRROPDWCMRN-LYFYHCNISA-N	185.227	-1.030	30	10	AAEE	
NCC#CC(=O)N[C@H]1C[C@H]1C(=O)O	1954266950	ACEKVCJDSCDKDY-RITPCOANSA-N	182.179	-1.462	30	10	AAEE	
N#CC1CN(CC(=O)NC(N)=O)C1	1954793745	WZCWHYOYQGATTR-UHFFFAOYSA-N	182.183	-1.363	30	10	AAEE	
C#CC1(NC(=O)[C@H](O)[C@@H](C)N)CC1	2241867156	FYYIUOJPFVFWSH-RNFRBKRXSA-N	182.223	-1.024	30	10	AAEE	
N#CCN1C(=O)CC[C@@H](N)C1=O	84386412	IXHVHBFTZWEUMZ-RXMQYKEDSA-N	167.168	-1.014	30	10	AAEE	
C[C@H](NOC(=O)[C@@H](C)N)C(=O)O	137298866	BNVWPGLCPXQMDU-DMTCNVIQSA-N	176.172	-1.146	30	10	AAEE	
N#CCC(=O)NOCC(N)=O	229015516	QUPHWDNBBFWHFO-UHFFFAOYSA-N	157.129	-1.567	30	10	AAEE	
CC[C@H](O)CN/C(N)=N\N	229993582	INESYDSOZBXLMX-BYPYZUCNSA-N	146.194	-1.465	30	10	AAEE	
CC#CC(=O)N[C@H]1CCC(=O)NC1=O	232633700	UBDBJVUBYWDSKY-LURJTMIESA-N	194.190	-1.069	30	10	AAEE	
CNOC(=O)CCNC(=O)NC	238309774	CMWXHNDDQOXLER-UHFFFAOYSA-N	175.188	-1.017	30	10	AAEE	
NN=C[C@H](O)[C@@H](O)[C@H](O)CO	255968756	DDYSEMXAEFWYGX-VPENINKCSA-N	164.161	-2.994	30	10	AAEE	
COS(=O)(=O)C[C@@H](O)CO	256046755	HVOGDWGQZLMROB-BYPYZUCNSA-N	170.186	-1.684	30	10	AAEE	
C[C@@H]1NC(=O)N(C[C@H](N)C#N)C1=O	261052426	JZRRTHURQJCGQV-CRCLSJGQSA-N	182.183	-1.222	30	10	AAEE	
CO[C@@H]1O[C@H](C=O)[C@H](C)[C@H](O)[C@H]1O	306434746	CWZYKWVYDJVEQL-BZCSJUTBSA-N	190.195	-1.086	30	10	AAEE	
C=CC[C@H](CO)NS(=O)(=O)NC	308174163	YGSFTNUPUBXRTE-ZCFIWIBFSA-N	194.256	-1.023	30	10	AAEE	
C#CCN(C)CCNC(=O)CNC	328239221	GZZRDMLIZNAASZ-UHFFFAOYSA-N	183.255	-1.113	30	10	AAEE	
CC/N=C\[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O	379366993	LPFHOCSGAHHVDF-WSDDIXAVSA-N	191.227	-1.459	30	10	AAEE	
O=C(CS)NCCn1ncnn1	379952323	JICLICPSJQOLHK-UHFFFAOYSA-N	187.228	-1.281	30	10	AAEE	
C[C@@H](N)CNC(=O)[C-]1C#CON1	642853754	VTFKPXNHZBHJTQ-RXMQYKEDSA-N	168.176	-1.523	30	10	AAEE	
C=C[C@H](CO)NC(=O)[C@H](CN)OC	717569546	YEOWCOCWBIOEGP-RQJHMYQMSA-N	188.227	-1.377	30	10	AAEE	
COC#C[C@H]1CS(=O)(=O)C[C@@H]1O	718972033	XPQSBPIZJUTXCV-BQBZGAKWSA-N	190.220	-1.001	30	10	AAEE	
NOCCN1C#CNN1	885222654	NGBWRJBOABEDAF-UHFFFAOYSA-N	128.135	-1.880	30	10	AAEE	
C#CCOC(=O)C1=C=[N+](C)NN1	885274953	HOAJGVKFNCGWCA-UHFFFAOYSA-N	166.160	-1.619	30	10	AAEE	
OC1(CCN=C2NCCN2)CNC1	885456415	QMHSLWIDHIDMRA-UHFFFAOYSA-N	184.243	-1.740	30	10	AAEE	
CC[C@@H]1C(=O)NN[C@H]1[C-]1NC#CN1C	885688065	DGYRFJXGHWFKIJ-NKWVEPMBSA-N	193.230	-1.042	30	10	AAEE	
CN1C#C[C-](C(=O)NCC(=N)NO)N1	885843347	DKQYEBCJJUCPPE-UHFFFAOYSA-N	196.190	-1.998	30	10	AAEE	
C=C[C@@H](CO)NC(=O)C(=O)O	1143422862	RZQLXMKYBHLYAU-BYPYZUCNSA-N	159.141	-1.266	30	10	AAEE	
CC(C)(NC(=O)[C@H](O)C=O)C(=O)O	1866091321	ARTDRNCRMRPCMH-SCSAIBSYSA-N	189.167	-1.474	30	10	AAEE	
CN(O)C(=O)[C@@H](N)CCO	1880072713	ZKCNORXCONHEJI-BYPYZUCNSA-N	148.162	-1.456	30	10	AAEE	
OC[C@@H]1[C@@H](O)[C@H](O)CN1C[C@@H]1CO1	1883964359	IQLZXPJHYDIUNE-WCTZXXKLSA-N	189.211	-2.217	30	10	AAEE	
CN(O)C(=O)[C@@H](N)CS(C)(=O)=O	1886378559	UOESGYHVURFWCJ-BYPYZUCNSA-N	196.228	-1.794	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@H]1CCNC(=O)C1	1886728130	LNXOYEKYXMCRMA-BQBZGAKWSA-N	197.238	-1.106	30	10	AAEE	
C#C[C@]1(O)CCN(C[C@@H](CN)CO)C1	1887260458	SFUAHBLIPBSYRQ-ZJUUUORDSA-N	198.266	-1.376	30	10	AAEE	
CC1(C)OC[C@H](N)[C@]1(C#N)NCCO	1901332327	ULVNCBASPHXJPM-CBAPKCEASA-N	199.254	-1.033	30	10	AAEE	
N#CCONC(=O)[C@@H]1CNC[C@@H](O)C1	1934302623	JFQMVQFGJKVRDT-BQBZGAKWSA-N	199.210	-1.472	30	10	AAEE	
O=C(O)[C@@H]1COCCN1CC#CCO	1934387916	UTIHXUZCNIJVRU-QMMMGPOBSA-N	199.206	-1.233	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H](F)CCN	1954369628	WOSHALPRAMLSFV-RQJHMYQMSA-N	188.202	-1.216	30	10	AAEE	
C#C[C@H](CO)N=c1nc(CO)n(C)[nH]1	1957033883	NMPNTGCHBCHBQW-ZCFIWIBFSA-N	196.210	-1.865	30	10	AAEE	
N#CCC(=O)N1C[C@H](O)C[C@@H]1C(N)=O	1957285112	DUHATWJQLHWRRQ-PHDIDXHHSA-N	197.194	-1.653	30	10	AAEE	
COCC#C[C@H](N)CO	2208922286	YWTDMUPOAHUSGR-LURJTMIESA-N	129.159	-1.044	30	10	AAEE	
N#CCN(CC#N)CCOCC(N)=O	2210097859	UBYUOFOJCCZYPD-UHFFFAOYSA-N	196.210	-1.163	30	10	AAEE	
Cn1c(CO)cnc(N=C(N)N)c1=O	14717182	XZOSNHNAQRVGSZ-UHFFFAOYSA-N	197.198	-1.823	30	10	AAEE	biogenic,in-vitro
C#CC(=O)N1CC(N2CCNCC2)C1	85279970	BCESFNBLODXREQ-UHFFFAOYSA-N	193.250	-1.264	30	10	AAEE	
N#Cc1c(N)nn(CCO)c1N	143693288	ISLNISXKKOCDDU-UHFFFAOYSA-N	167.172	-1.089	30	10	AAEE	
CN/C(=N/N)N[C@H](C)C[S@@](C)=O	164774526	YTXXNTAMKPWKNL-KQDJYFMNSA-N	192.288	-1.208	30	10	AAEE	
CN[C@H]([C@H](O)C=O)[C@H](O)CO	166220792	JKGYBHQSGPBXDX-HSUXUTPPSA-N	163.173	-2.513	30	10	AAEE	
CCCO[C@H](C=O)[C@@H](O)[C@H](O)CO	166350181	QVNQIPRKTGHDRG-PRJMDXOYSA-N	192.211	-1.305	30	10	AAEE	
CC(=O)/C=C/[C@@H](O)[C@H](O)CO	214480877	MGZFASKFUSKETI-WUCZRCLBSA-N	160.169	-1.154	30	10	AAEE	
CN/N=C1/C(=O)NC(=O)N(C)C1=O	238316181	DSNFESIYCNXFTK-OQFOIZHKSA-N	184.155	-1.730	30	10	AAEE	
CNC1=C(N)C(=O)C(NC)=C(N)C1=O	238324076	ISFQVDNZAASWIZ-UHFFFAOYSA-N	196.210	-2.082	30	10	AAEE	
C[C@H](O)[C@]1(O)[C@@H]2O[C@@H]2[C@@]2(C#N)O[C@H]12	238431184	NOLGODLXXGLQRX-RJDKYLDESA-N	183.163	-1.460	30	10	AAEE	
N#C[C@H](N)c1nn[nH]n1	260976809	MDWHOHTXRCPSIK-REOHCLBHSA-N	124.107	-1.277	30	10	AAEE	
C/N=C(/NC)N1CCNC(=O)C1	306905244	WRYNGCNGLCIBBN-UHFFFAOYSA-N	170.216	-1.377	30	10	AAEE	
C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1S	307174797	FFQHZVCTOADGQE-QYESYBIKSA-N	180.225	-1.256	30	10	AAEE	
COC[C@@H](C#N)NC(=O)CO	307666004	BKYRNCRMJGCYMP-RXMQYKEDSA-N	158.157	-1.367	30	10	AAEE	
C=CC[C@H](CO)N[C@H](CN)C(=O)O	321213302	JCRIXXFDSYXGRS-RNFRBKRXSA-N	188.227	-1.075	30	10	AAEE	
CCNCCNC(=O)[C]1C#CNN1	642812893	CLLZGCNGIXEKGU-UHFFFAOYSA-N	181.219	-1.687	30	10	AAEE	
CN1CC[C@@H](NC[C]2C#CNN2)C1	642826448	BLCWUNKMLMMXBV-SECBINFHSA-N	179.247	-1.119	30	10	AAEE	
C#CC(=O)NCCNC(=O)NC	692949543	UXSNHHSRHQCZKU-UHFFFAOYSA-N	169.184	-1.335	30	10	AAEE	
O=C1C#C[C](CNC2CNC2)NN1	885199604	ZEFUAEKUYKXOEU-UHFFFAOYSA-N	179.203	-2.282	30	10	AAEE	
CN(C)CC(=O)C1=C=[N+](C)NN1	885298932	IVIWVMIAIJOXOU-UHFFFAOYSA-N	169.208	-1.664	30	10	AAEE	
CN1NNN/C1=C1\C#CC(N)=C=C1N	885559119	QWWDHOBWDYKOGB-VURMDHGXSA-N	190.210	-2.042	30	10	AAEE	
CC(C)ONC(=O)[C-]1C#CC(=O)NN1	885843400	MZLUDSQFWOMNAW-UHFFFAOYSA-N	196.186	-1.388	30	10	AAEE	
C[C@H](C#N)C(=O)NC[C@@](C)(N)CO	1876125209	KBARQTHYVUICBT-HTRCEHHLSA-N	185.227	-1.028	30	10	AAEE	
NC[C@@H](O)C(=O)NO	1879941269	VJKYLAZWJGTBBB-UWTATZPHSA-N	120.108	-2.189	30	10	AAEE	
C#CC(=O)N[C@@H](CO)[C@@H](C)O	1880160783	IRPXTCCMYRHNFX-RITPCOANSA-N	157.169	-1.523	30	10	AAEE	
C=C[C@H](C)ONC(=O)[C@H](O)CN	1880597326	GLCGGFJCFTZVTQ-NTSWFWBYSA-N	174.200	-1.072	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H](N)C=C	1880959544	ZQYWGRRDFNCMMU-RQJHMYQMSA-N	168.196	-1.390	30	10	AAEE	
N#CCC(=O)N[C@H]1CNCC[C@H]1O	1882572978	WCJFNUBYIAKUQE-NKWVEPMBSA-N	183.211	-1.261	30	10	AAEE	
Cn1nncc1CCNCC#CCO	1885382342	DMEUARKZVAGWGB-UHFFFAOYSA-N	194.238	-1.057	30	10	AAEE	
N#Cc1ccc(=N[C@@H](CN)CO)[nH]n1	1885925631	SNDNJHUVGKNLOI-ZETCQYMHSA-N	193.210	-1.498	30	10	AAEE	
C[C@@H](N)C#CC(=O)NCCC(N)=O	1889800775	ZYSUXIJOSLOEOC-ZCFIWIBFSA-N	183.211	-1.671	30	10	AAEE	
C[C@H](N)C#CC(=O)N1C[C@H](O)[C@H]1C	1889816225	HVYOIPAEZHDFOI-RNJXMRFFSA-N	182.223	-1.071	30	10	AAEE	
CS(=O)(=O)NCCC#CCN	1892473992	FTLOSRPHZJKZGS-UHFFFAOYSA-N	176.241	-1.112	30	10	AAEE	
C#CC1(O)CN(CC[C@H](O)CN)C1	1917137036	ZGKYTISJYYYJHA-QMMMGPOBSA-N	184.239	-1.624	30	10	AAEE	
CN=C(NC)N1CCOC[C@@H](O)C1	1921793675	SKFBCEBUDXTCNJ-ZETCQYMHSA-N	187.243	-1.115	30	10	AAEE	
Cn1cc(C(=O)[C@@](C)(O)C=O)nn1	1929127638	WFBLYNZFIGNKKQ-ZETCQYMHSA-N	183.167	-1.052	30	10	AAEE	
CNCCS(=O)(=O)NOCC#N	1930370588	WTDJXQUSUUAWFX-UHFFFAOYSA-N	193.228	-1.420	30	10	AAEE	
C#CCOC(=O)N(CCN)CCN	1931899317	LFNDOFLIDHWBJO-UHFFFAOYSA-N	185.227	-1.024	30	10	AAEE	
C#CCONC(=O)CN(C)CCN	1932530196	PWVHSVYQEBHVDA-UHFFFAOYSA-N	185.227	-1.442	30	10	AAEE	
C=C(CO)CN1C[C@@H](O)[C@H](CO)C1	1934317599	JQGZXHWBKFENIN-DTWKUNHWSA-N	187.239	-1.180	30	10	AAEE	
C#CC1(O)CN([C@@H]2CN(C)C[C@@H]2O)C1	1935086785	QFRXSBNOTZFYTG-BDAKNGLRSA-N	196.250	-1.659	30	10	AAEE	
N#C[C@H]1C[C@@]1(N)c1nc(O)nc(O)n1	1953070182	GLDJAHILNLDCEH-NFNCENRGSA-N	193.166	-1.020	30	10	AAEE	
C#CC1(O)CN(CCC[C@@H](O)CN)C1	1954970694	FQZIQIBMSPLZPC-SECBINFHSA-N	198.266	-1.234	30	10	AAEE	
C#CCC[C@@H](N)C(=O)Nc1nn[nH]n1	1955350223	SQSCISUGIIPRNF-RXMQYKEDSA-N	194.198	-1.121	30	10	AAEE	
CC#C[C@H](N)[C@H](O)c1nnn(C)n1	2209121096	GJJWMCQDHRABIJ-WDSKDSINSA-N	181.199	-1.406	30	10	AAEE	
O=C1C=C([C@@H](O)CO)OC1	3644505	ZKKWNLUNMKLFKO-YFKPBYRVSA-N	144.126	-1.177	30	10	AAEE	
C[C@H](C(=O)NCC(N)=O)/C(N)=N/O	44862078	CZWXHDNITIWNAD-VKHMYHEASA-N	188.187	-2.030	30	10	AAEE	
C=C[C@H]1CO[C@H]2NC(=O)[C@H]1NC2=O	100283107	CYLRANFSOLYXRA-ZVQZEWSASA-N	182.179	-1.241	30	10	AAEE	
CC(=O)/C(=N/O)C(N)=O	104081953	UKYBHEPQCODSCP-UTCJRWHESA-N	130.103	-1.109	30	10	AAEE	
CCN/C(=N/N)NCCNC(C)=O	165045644	UDRHPONACLDEQG-UHFFFAOYSA-N	187.247	-1.449	30	10	AAEE	
N#CC(C#N)(C#N)C(N)(N)N	218458353	SZZWJLIGMIBFKA-UHFFFAOYSA-N	150.145	-1.927	30	10	AAEE	
C/N=C(\N)N(C)CC(N)=O	220232284	GBMXVJAZJWALMU-UHFFFAOYSA-N	144.178	-1.652	30	10	AAEE	
N#C[C@@H]1CN(C[C@@H](N)C(N)=O)CCO1	228188073	MZKVLIOWVDEJGX-RNFRBKRXSA-N	198.226	-1.977	30	10	AAEE	
N/N=C(\N)NC1(CO)CCOCC1	230741010	NZJXPXYFTFGSPV-UHFFFAOYSA-N	188.231	-1.694	30	10	AAEE	
N[C@@H]1[C@H](O)O[C@@H](CS)[C@@H](O)[C@@H]1O	238674936	BOKVSMMNTPRSQY-HGVZOGFYSA-N	195.240	-2.318	30	10	AAEE	
N#C[C@@H]1CS(=O)(=O)C[C@@H](C#N)N1	259741367	SBHAUJNUXQVZEF-PHDIDXHHSA-N	185.208	-1.211	30	10	AAEE	
CN1C(=O)CNC(=O)[C@H]1C#N	260980756	NDWMNYWKLJODRG-SCSAIBSYSA-N	153.141	-1.533	30	10	AAEE	
C=C[C@H](NC[C@H](O)CO)C(=O)OC	301051000	TUNMUGCVSIKVLJ-BQBZGAKWSA-N	189.211	-1.343	30	10	AAEE	
N#CCC1(O)CN(CCO)C1	306184710	MBIZHAGSYNIYTA-UHFFFAOYSA-N	156.185	-1.061	30	10	AAEE	
C[C@@H]([C@@H](C)O)N1C#CNN1	642858756	OMDUSWBLLFOMGR-NTSWFWBYSA-N	141.174	-1.001	30	10	AAEE	
C#CC[C@H](N)[C@H](O)Cc1nnnn1C	698747721	ZPSPCHLLXMPIBX-NKWVEPMBSA-N	195.226	-1.536	30	10	AAEE	
C#C[C@@]1(O)CCN(c2nnnn2C)C1	708144329	FADQZFAFYBDROF-MRVPVSSYSA-N	193.210	-1.216	30	10	AAEE	
CN(CC=O)CCn1cnnn1	711834732	WYUQDBWIQHQNOP-UHFFFAOYSA-N	169.188	-1.196	30	10	AAEE	
C#CC(=O)NC[C@@H](O)[C@H](C)O	717365566	MNWRZAPKOSFLMJ-NTSWFWBYSA-N	157.169	-1.523	30	10	AAEE	
C[C@@H](CO)N(C)C(=O)C#CCN	717448353	JYPVRSVVRKLXHY-ZETCQYMHSA-N	170.212	-1.212	30	10	AAEE	
NC(=O)C[C]1C#CNN1	885193900	HWVZBOYNEFZGIV-UHFFFAOYSA-N	124.123	-1.538	30	10	AAEE	
CN(C(=O)[C-]1C#CC(=O)NN1)C1CC1	885613927	OMNOSJMZXFDECS-UHFFFAOYSA-N	192.198	-1.223	30	10	AAEE	
C=C(CO)C(=O)NCc1nc(=O)o[nH]1	1137740434	HTMCOAGMRYBPKC-UHFFFAOYSA-N	199.166	-1.472	30	10	AAEE	
C#CCNC(=O)[C@@H]1C[C@@H]1C(N)=O	1182377632	CKHUGKBQWQLHNL-NTSWFWBYSA-N	166.180	-1.143	30	10	AAEE	
COCCN(CC#N)C(=O)CO	1638470297	JZCCGHNCYGAHOL-UHFFFAOYSA-N	172.184	-1.023	30	10	AAEE	
C[C@H]1NC[C@@H]1NCC#CCO	1880293134	MDOSSXCQSPKDMB-SFYZADRCSA-N	154.213	-1.068	30	10	AAEE	
C#CCOCC(=O)N1C[C@@H](O)[C@H](O)C1	1887043880	VKHPGJYLBRRLRH-HTQZYQBOSA-N	199.206	-1.800	30	10	AAEE	
C#CCN[C@@H]1COC[C@H]1N	1930126698	HWFQUCZQJOWUCG-RNFRBKRXSA-N	140.186	-1.065	30	10	AAEE	
N#CCONC(=O)CN	1930370356	TWGUZNLDLDIIDW-UHFFFAOYSA-N	129.119	-1.484	30	10	AAEE	
CN(C)[C@H]1COC[C@@H]1NCC#CCO	1934397945	SSSIXROJAPIICC-UWVGGRQHSA-N	198.266	-1.099	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H]1C[C@H]1N	1953437986	HGNALILIYLICBU-RRKCRQDMSA-N	168.196	-1.556	30	10	AAEE	
O=C[C@H](O)[C@@]1(C(=O)O)CCNC1	1953619623	PVTDJPFIWNMZFO-CAHLUQPWSA-N	173.168	-1.390	30	10	AAEE	
OCCC#CCN=C1NCCN1	2209003809	ATUYZPPYHAWIQZ-UHFFFAOYSA-N	167.212	-1.079	30	10	AAEE	
C#CCN(OC)C(=O)[C@H]1COCCN1	2241795989	FGQIRRHAUPHWLO-MRVPVSSYSA-N	198.222	-1.002	30	10	AAEE	
C#CCN(OC)C(=O)CNCCO	2241802248	STBOBTBXGNFCPX-UHFFFAOYSA-N	186.211	-1.409	30	10	AAEE	
C#CC(CO)(CO)NC(=O)[C@@H]1CCN1	2242274798	KCMKSYGEVRQTFI-ZETCQYMHSA-N	198.222	-2.179	30	10	AAEE	
NCC(=O)N[C@H](CS)C(=O)O	8577155	MFBYPDKTAJXHNI-GSVOUGTGSA-N	178.213	-1.556	30	10	AAEE	endogenous,in-man
CO[C@H]1O[C@H](CO)[C@@H]2O[C@@H]2[C@H]1O	34255878	RMWRLUMRRZLOGH-ZFYZTMLRSA-N	176.168	-1.522	30	10	AAEE	
CN/C(N)=N/O	34345807	CMSVKEVOBXPEHI-UHFFFAOYSA-N	89.098	-1.090	30	10	AAEE	
NCC[C@H](O)C(=O)NO	104638786	QYXDJMHGHWSBLJ-VKHMYHEASA-N	134.135	-1.799	30	10	AAEE	
Nc1nc(/C=N/O)nc(=O)[nH]1	142906264	MYJQKFLXRYPJJO-LZCJLJQNSA-N	155.117	-1.445	30	10	AAEE	
CN1N[C@@H](O)C(=O)N[C@@H]1S	143195654	PXQJNSRMJAXCJD-IMJSIDKUSA-N	163.202	-1.916	30	10	AAEE	
CC(CO)(CO)NCC#N	148078233	ZYKMOFRYWNQRDT-UHFFFAOYSA-N	144.174	-1.157	30	10	AAEE	
C[C@H](C#N)n1c(=O)[nH][nH]c1=O	230387984	LGRSAWZHCPGEKE-GSVOUGTGSA-N	154.129	-1.051	30	10	AAEE	
N#C[C@H]1NC(=O)C(=O)N[C@@H]1C#N	238651999	XAXWRHKAZGJNGU-QWWZWVQMSA-N	164.124	-1.983	30	10	AAEE	
C=CCNC(=O)[C@H](O)[C@H](O)C(=O)O	238698560	BERGGNVGMKDJAF-UHNVWZDZSA-N	189.167	-1.905	30	10	AAEE	
C[C@H](O)NC(=O)C#N	260206735	YZMBGAJQGCAFAU-VKHMYHEASA-N	114.104	-1.036	30	10	AAEE	
N/N=C(\N)N1CC[C@H](O)[C@@H](CO)C1	307422741	TZDFWZAPWRNGKV-RITPCOANSA-N	188.231	-2.150	30	10	AAEE	
N#C[C@H]1COCCN1S(N)(=O)=O	307455643	XKRMNBMDLIETDS-YFKPBYRVSA-N	191.212	-1.586	30	10	AAEE	
N#CCNC(=O)CN[C@H]1COC[C@H]1O	323164725	KHAYYGJOTRXDED-NKWVEPMBSA-N	199.210	-2.025	30	10	AAEE	
NC(=S)NN=Cc1c[nH]nn1	387960751	ASEPJXCKGIDAMC-UHFFFAOYSA-N	170.201	-1.028	30	10	AAEE	
CO[C@H](C)CN=C1NCC(O)CN1	642858001	JPOHRRXTCWUKII-ZCFIWIBFSA-N	187.243	-1.069	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C]1C#CNN1	642870058	CFLMPBIAJYUFMJ-LURJTMIESA-N	178.171	-2.303	30	10	AAEE	
C#CC(=O)N[C@@H](C)C(=O)NCCOC	692911872	AADHBFPQALQNMK-ZETCQYMHSA-N	198.222	-1.113	30	10	AAEE	
NCC#CC(=O)NC[C@H](O)C(=O)O	717477817	CGGOBCXXQOGEMS-YFKPBYRVSA-N	186.167	-2.490	30	10	AAEE	
NCC#Cc1nc(N)n[nH]1	717564718	YAEIIWBLDKMMTM-UHFFFAOYSA-N	137.146	-1.303	30	10	AAEE	
CN(O)C(=O)C1=C=C(CN)NN1C	885449605	OOJZCGBVNGEMEM-UHFFFAOYSA-N	184.199	-1.391	30	10	AAEE	
O=C(O)[C-]1C#CN(C[C-]2C#CON2)N1	885610806	UEERLYPUAOBJSV-UHFFFAOYSA-N	191.146	-1.588	30	10	AAEE	
C#C[C@@H](C)OC(=O)[C-]1N[N+](C)=C=C1N	885613916	MGQFXGZQUKZACT-ZCFIWIBFSA-N	193.206	-1.244	30	10	AAEE	
CC1=C(C(=O)NC[C@@H](C)O)C#CNN1	885757515	STVMEZGRTCBKQO-ZCFIWIBFSA-N	195.222	-1.174	30	10	AAEE	
N#CCNC(=O)COCC#CCN	1881942049	OTOIYKOALPUZKX-UHFFFAOYSA-N	181.195	-1.395	30	10	AAEE	
N#CCNC(=O)[C@]1(O)CCCNC1	1882570781	RMJUEHDLBRPWKS-QMMMGPOBSA-N	183.211	-1.259	30	10	AAEE	
C#CCOCC(=O)NC[C@H](N)CO	1882744724	JHYNZPLBSIUTHR-ZETCQYMHSA-N	186.211	-1.928	30	10	AAEE	
C#CCNC(=O)CN=c1nc[nH][nH]1	1882884813	OURNVYPWHBIXIP-UHFFFAOYSA-N	179.183	-1.612	30	10	AAEE	
C=C1CON(CC(=O)NC(N)=O)C1	1883387282	YARHFNOFDCUGQL-UHFFFAOYSA-N	185.183	-1.015	30	10	AAEE	
COC(=O)[C@H](N)CN(CC#N)CC#N	1892262754	LVPVXFCGHWXUAF-SSDOTTSWSA-N	196.210	-1.164	30	10	AAEE	
C#C[C@@H](CO)N[C@H]1CNC[C@@H](OC)C1	1892675799	QYSFBNSDTQQVOT-AEJSXWLSSA-N	198.266	-1.053	30	10	AAEE	
C#CCOC(=O)N[C@@H]1CC(=O)NC1=O	1905558723	LGONLSPSSCMIJE-RXMQYKEDSA-N	196.162	-1.239	30	10	AAEE	
C=CCN(CCO)C(=N)NN	1921776313	QGCDZRPODRHOAH-UHFFFAOYSA-N	158.205	-1.135	30	10	AAEE	
Cc1nc(=NCC#CCN)[nH]n1C	1929096320	MFFQFJRFISTREL-UHFFFAOYSA-N	179.227	-1.081	30	10	AAEE	
C#CCN(C(=O)[C@H](N)CO)C1CC1	1931758119	SFRPBRPMXMNWMF-MRVPVSSYSA-N	182.223	-1.070	30	10	AAEE	
C#CCC(=O)N[C@@H](COC)C(N)=O	1932161198	GSKVCGVEMJBYAI-LURJTMIESA-N	184.195	-1.374	30	10	AAEE	
CC#CCNC(=O)[C@H](N)[C@@H](C)O	1953764744	ODIQMBHPHUAPDE-RNFRBKRXSA-N	170.212	-1.166	30	10	AAEE	
C=C[C@H](CO)NC(=O)[C@H](N)[C@H](C)O	1954259180	PWACZTRFOJMLOY-RRKCRQDMSA-N	188.227	-1.642	30	10	AAEE	
CC1(N)CN(CC(=O)NCC#N)C1	1954870063	FIJFYURFZZSPSO-UHFFFAOYSA-N	182.227	-1.341	30	10	AAEE	
C#CC(CO)(CO)N[C@H](C)[C@@H]1CCN1	2242288204	GISCMROTCQOWIO-BDAKNGLRSA-N	198.266	-1.317	30	10	AAEE	
OC[C@@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O	26831939	JUSMHIGDXPKSID-ZSNZIGRDSA-N	196.224	-2.284	30	10	AAEE	
Cn1ccc(/C(N)=N/N)n1	83574398	JOPHTCHXHZSQMF-UHFFFAOYSA-N	139.162	-1.001	30	10	AAEE	
N#C[C@H]1CN[C@@H](C(=O)O)CO1	87505650	KCIPIRNTSTYNLV-CRCLSJGQSA-N	156.141	-1.048	30	10	AAEE	
C=CCn1c(=O)[nH]c(=O)[nH]c1=O	113267080	KLUMROWVGFRESW-UHFFFAOYSA-N	169.140	-1.589	30	10	AAEE	
C#CC[C@H](N)C(=O)N[C@H](C)CO	128222395	OXFUNCOQOSURNH-RQJHMYQMSA-N	170.212	-1.166	30	10	AAEE	
N#C[C@H]1CS(=O)(=O)C[C@H](CO)N1	215080643	HPIDQNKWYJCXHU-WDSKDSINSA-N	190.224	-1.743	30	10	AAEE	
O[C@@H]1CN(CCS)C[C@H]1O	236541927	UHXRAIQRKSJYRV-PHDIDXHHSA-N	163.242	-1.046	30	10	AAEE	
O=C1N/C(=N/F)C(=O)N/C1=N/F	238544414	GNTLEVQBOXQNSA-UHFFFAOYSA-N	176.082	-1.202	30	10	AAEE	
NC(=O)[C@H](O)[C@@H](O)C(=O)NO	238556166	UYLXPIBHSGJGBL-JCYAYHJZSA-N	164.117	-3.301	30	10	AAEE	
N#CCN[C@@H]1COC[C@@H]1O	306500774	PJDDALBHMMJROB-RITPCOANSA-N	142.158	-1.141	30	10	AAEE	
N#C[C@]12[C@@H]3[C@H](O)[C@H](O)[C@@H]1[C@@H]2[C@H]3O	306970722	UHCFTKFMHDQNGB-OTJYLWTRSA-N	167.164	-1.532	30	10	AAEE	
CO[C@@H]1OC[C@H](O)[C@H](C=O)[C@@H]1O	307401145	BMODQZUFGRNIFR-ZTYPAOSTSA-N	176.168	-1.474	30	10	AAEE	
NC(=O)CC[S@](=O)CC=O	307487074	CMKHTJBPFDTODJ-JTQLQIEISA-N	163.198	-1.191	30	10	AAEE	
C#CCNS(=O)(=O)CCN	307510516	VYHGLAYJUZIYRD-UHFFFAOYSA-N	162.214	-1.502	30	10	AAEE	
N/C(CNC(=O)C1[C@@H]2COC[C@@H]12)=N\O	307595280	LFQRXHPBPCAYPB-RFZPGFLSSA-N	199.210	-1.259	30	10	AAEE	
C[C@H](CO)N(C)C(=O)[C-]1C#CNO1	642840174	CZGDQDXITMXZFA-ZCFIWIBFSA-N	183.187	-1.147	30	10	AAEE	
C[C@H](NC(=O)C#CCN)[C@H](O)CO	717444625	ZLRNRDYLEWKFBI-NKWVEPMBSA-N	186.211	-2.194	30	10	AAEE	
C[C@@H](ON)C(=O)NCC#CC(=O)O	717555478	AVVJRNPIIGXALD-RXMQYKEDSA-N	186.167	-1.531	30	10	AAEE	
NCC#CC(=O)NC/C=C/C(=O)O	717556397	LEPZPQYIWIFVSF-DUXPYHPUSA-N	182.179	-1.295	30	10	AAEE	
C#CCNCC(=O)N[C@@H](C=C)CO	717560964	IGCGZBSORYCYDD-QMMMGPOBSA-N	182.223	-1.128	30	10	AAEE	
C#CC[C@H](CO)N1CC[C@@H](N)C1=O	717781168	JEINOBMMEOORRA-HTQZYQBOSA-N	182.223	-1.070	30	10	AAEE	
C#C[C@H](CO)n1c(O)nn(C)c1=O	718192942	IBEJYYGHTWTNOR-RXMQYKEDSA-N	183.167	-1.546	30	10	AAEE	
CN1C#CN/C1=C1\NC#C[C-](CN)N1	885541563	ODZQCFMTJDKIBI-HJWRWDBZSA-N	188.214	-1.789	30	10	AAEE	
CN1C#C[C-](C(=O)NCC(C)(C)O)N1	885850582	ZPOYVRUCWFNIAY-UHFFFAOYSA-N	196.230	-1.184	30	10	AAEE	
C[C@@H](C(N)=O)[N+]1=C=C(C(C)(C)N)NN1	885854395	MARVTUANNYPUJB-YFKPBYRVSA-O	198.250	-1.814	30	10	AAEE	
C#CCN(C)C(=O)C1(O)COC1	1633931970	ZGRQAEVAHMDEJV-UHFFFAOYSA-N	169.180	-1.161	30	10	AAEE	
C=CCNC(=O)[C@@H](O)[C@@H](C)N	1880157804	VPXHFNUILCQAFN-RITPCOANSA-N	158.201	-1.003	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@@H](C(N)=O)C1CC1	1886070892	OSFLVBMEZHJQSX-RNFRBKRXSA-N	197.238	-1.120	30	10	AAEE	
COCC1(NC(=O)C#CCN)COC1	1887899032	KEGCEHBQEHRMLA-UHFFFAOYSA-N	198.222	-1.520	30	10	AAEE	
N#CCONC(=O)C[C@@H]1COCCN1	1930354110	BPKYAPBMXWSLLT-SSDOTTSWSA-N	199.210	-1.064	30	10	AAEE	
C[C@H](N)C(=O)NOCC#N	1930369185	CZRKGQXGXVTZQI-BYPYZUCNSA-N	143.146	-1.095	30	10	AAEE	
N#CCONC(=O)[C@@H](N)CC(=O)O	1930370297	SNLCXECRIWVIPW-BYPYZUCNSA-N	187.155	-1.640	30	10	AAEE	
O=CCN1CC(O)(CO)C1	1953168707	FQTUNRMTKSCQCE-UHFFFAOYSA-N	145.158	-1.776	30	10	AAEE	
C#CCNCC(=O)N[C@H]1C[C@@H](O)C1	1954390604	QAYLDLXNWMOMAH-OCAPTIKFSA-N	182.223	-1.151	30	10	AAEE	
C[C@@H](ON)C(=O)N(O)CCC(=O)O	1954714699	ARTCHEGWTOYALX-SCSAIBSYSA-N	192.171	-1.042	30	10	AAEE	
CC#C[C@H](CS(C)(=O)=O)NN	2208938032	CMSRQVDCLPHXTQ-ZCFIWIBFSA-N	176.241	-1.114	30	10	AAEE	
C#CC(=O)N1CC[C@](O)(CO)[C@H](O)C1	2209503685	VKUFOPDENYQKMY-APPZFPTMSA-N	199.206	-2.064	30	10	AAEE	
C#CC[C@@H](N)C(=O)NCCN(C)OC	2209505289	OGKPUTDFHSSEJQ-MRVPVSSYSA-N	199.254	-1.054	30	10	AAEE	
C#CC(CO)(CO)NC(=O)CON	2242275386	UJTLLTCCCFVGTR-UHFFFAOYSA-N	188.183	-2.651	30	10	AAEE	
CC(=O)NC1=C[C@H](O)[C@@H]2O[C@@H]2C1=O	5160154	ROYHAMHLVIVHPH-APQOSEDMSA-N	183.163	-1.283	30	10	AAEE	in-vitro
N/N=C(/N)c1nnc2cccnn12	75851613	ZPPFSMVCSIXXQY-UHFFFAOYSA-N	177.171	-1.297	30	10	AAEE	
N/N=C(/N)N1CCC[C@H]1C(N)=O	82955779	LJPSHKYENFVRNG-BYPYZUCNSA-N	171.204	-1.876	30	10	AAEE	
CN1CCO[C@H](CN/C(N)=N/O)C1	85791426	GZNQNANNJWEEEO-ZCFIWIBFSA-N	188.231	-1.390	30	10	AAEE	
OC[C@H]1[C@@H]2O[C@@H]2[C@H](O)[C@@H](O)[C@@H]1O	140842359	YQLWKYQDOQEWRD-XQCVOTFFSA-N	176.168	-2.541	30	10	AAEE	
CNS(=O)(=O)NCC#N	160519684	PWDVLALLXRCSJF-UHFFFAOYSA-N	149.175	-1.436	30	10	AAEE	
Nc1nc(N)nc(/N=C/[C@H](O)CO)n1	238662512	HCZXXIOKJPBAMQ-WIGFMFKFSA-N	198.186	-1.909	30	10	AAEE	
N#C[C@H]1Cn2nnnc2CN1	260446317	DUCWWMPKTUOBCK-BYPYZUCNSA-N	150.145	-1.332	30	10	AAEE	
N#C[C@@H](N)CN1CC[C@H](O)C1	260581763	CKTSDJVBOUWDBZ-RQJHMYQMSA-N	155.201	-1.096	30	10	AAEE	
C[C@H](C#N)N1CC[C@@](O)(C(N)=O)C1	306425873	QYGOQOKCXVHKJQ-SVRRBLITSA-N	183.211	-1.179	30	10	AAEE	
O[C@@H]1O[C@H](CS)[C@H](O)[C@@H](O)[C@H]1O	306758519	OMLRWUJGVBOYQP-AIECOIEWSA-N	196.224	-2.284	30	10	AAEE	
C[C@@H](C#N)C(=O)N[C@H]1CONC1=O	307168363	VAWJFUVNQYKLMV-WHFBIAKZSA-N	183.167	-1.308	30	10	AAEE	
CN1CC(CN/C(N)=N/N)C1	307243456	SUJFNLXRLPUMKZ-UHFFFAOYSA-N	157.221	-1.674	30	10	AAEE	
N[S@](=O)C[C@@H](O)[C@H](O)CS	307327314	OIRMVXUVPCLKHD-IAPCHEMPSA-N	185.270	-1.740	30	10	AAEE	
C=C(CN[C@H]1COC[C@@H]1O)C(=O)O	323435746	RCGVIYIBLAQRBW-BQBZGAKWSA-N	187.195	-1.024	30	10	AAEE	
C/C(=C/C(=O)NO)C(=O)NO	379265071	QAKALWDZUFSSSP-IHWYPQMZSA-N	160.129	-1.057	30	10	AAEE	
COC1CN(CCC(=O)ONN)C1	379351813	YNXPLJSFOLQGDP-UHFFFAOYSA-N	189.215	-1.371	30	10	AAEE	
C=CCO[C@@H](CO)[C@H](O)CO	387568678	IHVRLRBDLXZGPG-RQJHMYQMSA-N	162.185	-1.097	30	10	AAEE	
C#CCOCCN(C)[C@@H]1CNC[C@H]1O	393254770	KOJVSBDPMHSECB-NXEZZACHSA-N	198.266	-1.099	30	10	AAEE	
N#CCS(=O)(=O)NC[C@H](O)CN	394670166	WVTCEIQGAGNJET-RXMQYKEDSA-N	193.228	-2.251	30	10	AAEE	
CN1C[C@H](NC(=O)C#CCN)CC1=O	717497316	BHKOBWXHAPGWQE-SSDOTTSWSA-N	195.222	-1.705	30	10	AAEE	
C#C[C@@H](CO)NCCCO	718183845	HIGOVUBKLNMPBR-ZETCQYMHSA-N	143.186	-1.048	30	10	AAEE	
C#C[C@H](CO)N1C[C@@H](O)CC1=O	718212429	XPZWNSMZFTXOJM-RQJHMYQMSA-N	169.180	-1.426	30	10	AAEE	
CCN1N[C]=C=C1C(=O)[C-]1NC#CN1	885205356	XPYMUMFEPHQXIV-UHFFFAOYSA-N	188.190	-1.204	30	10	AAEE	
NC1=C(N2CCOCC2)C#CN[C]1O	885213319	RQEVAZIYENDVCV-UHFFFAOYSA-N	194.214	-1.085	30	10	AAEE	
C[C-]1C#CNN=C1N[C@H](C)C(N)=O	885376844	BWDWOQQITLBOET-ZCFIWIBFSA-N	179.203	-1.078	30	10	AAEE	
C#CCO[C@H]1CS(=O)(=O)C[C@@H]1O	885559024	MLQZBHSQWDJMIJ-BQBZGAKWSA-N	190.220	-1.206	30	10	AAEE	
O=C(O)[C@H]1CC[C@@H](CN2C#CNN2)O1	885841317	MNVOZXLWRIPYBT-NKWVEPMBSA-N	197.194	-1.138	30	10	AAEE	
C=C(CO)C(=O)N[C@H](C)CC(N)=O	1556636895	MYTFZQJVQPEPDM-ZCFIWIBFSA-N	186.211	-1.085	30	10	AAEE	
N#C[C@H](N)[C@H]1CNCCO1	1880122404	INQDXVHYZLLXKL-NTSWFWBYSA-N	141.174	-1.174	30	10	AAEE	
C#CCO[C@@H]1CS(=O)(=O)C[C@@H]1N	1880716971	VKJNFFSWBBABIU-NKWVEPMBSA-N	189.236	-1.240	30	10	AAEE	
C=C[C@@H](N)C(=O)NC[C@H](O)CO	1880952370	UXIMYSOTVBPCAC-NTSWFWBYSA-N	174.200	-2.031	30	10	AAEE	
C=C[C@@H](N)C(=O)NCCn1cnnc1	1886051774	ANMONBWTIPQAFO-SSDOTTSWSA-N	195.226	-1.092	30	10	AAEE	
C[C@H](C#N)N1CCNC(=O)[C@@H]1C(N)=O	1886209079	XCJVXPODKSRBKR-RITPCOANSA-N	196.210	-1.816	30	10	AAEE	
COCC#C[C@H](O)[C@@H](CN)OC	1893638280	AKNFBFQFERHGOQ-JGVFFNPUSA-N	173.212	-1.029	30	10	AAEE	
N#CCCS(=O)(=O)N1CC(O)C1	1923808465	VGGYZHDLXYDASM-UHFFFAOYSA-N	190.224	-1.094	30	10	AAEE	
N[C@@H]1COC[C@@H]1COCC#CCO	1934396424	HRQZPYVEDYTDQM-DTWKUNHWSA-N	185.223	-1.028	30	10	AAEE	
CN(O)C(=O)C[C@@H]1CNC[C@@H]1O	1953753210	OLXRBFWDWIUPMW-RITPCOANSA-N	174.200	-1.196	30	10	AAEE	
C#C[C@H](CO)NC(=O)CCNOC	1954355545	SBIMVMGRYCHFDM-SSDOTTSWSA-N	186.211	-1.362	30	10	AAEE	
NC(=O)CN(CC(N)=O)C[C@H]1CO1	1954821064	RBKUACBIGAHTFU-YFKPBYRVSA-N	187.199	-2.342	30	10	AAEE	
CN=C(NN)N1[C@H]2CC[C@H]1C(=O)NC2	1956944752	YUFISUILTLBBDF-WDSKDSINSA-N	197.242	-1.602	30	10	AAEE	
COCC#C[C@H](O)[C@@H](N)COC	2209049716	SLPZSQYNHYWTRH-YUMQZZPRSA-N	173.212	-1.029	30	10	AAEE	
O=C(CS)N1CC(O)(CCO)C1	2241811572	QWCDIESKLUZHEA-UHFFFAOYSA-N	191.252	-1.128	30	10	AAEE	
NCCN[C@H](CS)C(=O)O	34283620	JDPJOMBMWZQSCY-SCSAIBSYSA-N	164.230	-1.082	30	10	AAEE	
C=CCN[C@H]1CS(=O)(=O)C[C@@H]1O	37487406	PYSNQHPIPHSYDH-BQBZGAKWSA-N	191.252	-1.080	30	10	AAEE	
C=CC[C@H](N)C(=O)NC[C@H](O)CO	83341348	ZWEYYMIWMVXZIZ-BQBZGAKWSA-N	188.227	-1.641	30	10	AAEE	
CC(=O)C1=CC(=O)C[C@H](O)[C@@H](CO)N1	100823497	OISIGIMXBVOALX-BDAKNGLRSA-N	199.206	-1.257	30	10	AAEE	endogenous,in-man
CC1(C)N/C(=N\N)N=C1N	104633378	CTRSROPTAVPSFU-UHFFFAOYSA-N	141.178	-1.045	30	10	AAEE	
C[C@@H](C#N)NOCC(N)=O	157241601	XQDRAODXRSIEAF-BYPYZUCNSA-N	143.146	-1.095	30	10	AAEE	
COC(=O)CCNC(=O)C[N+](=O)[O-]	216691093	SOEAXBGNBPNCNQ-UHFFFAOYSA-N	190.155	-1.058	30	10	AAEE	
C=CC[C@@H](N)C(=O)N[C@@H]1CNC(=O)C1	229089846	VPWXTFOUKVLHEY-NKWVEPMBSA-N	197.238	-1.106	30	10	AAEE	
O=CO[C@H](C=O)[C@@H](CO)OC=O	238710041	DLANMJWKWRSQDN-PHDIDXHHSA-N	176.124	-1.739	30	10	AAEE	
COC(=O)[C@H](O)[C@@H](O)[C@@H](O)CC=O	238802124	DMOZIPXPIKPUSD-HCWXCVPCSA-N	192.167	-2.169	30	10	AAEE	
C/N=C(\NC)NC[C@@](C)(O)CO	306706954	QXXYLFNWOCGOSZ-SSDOTTSWSA-N	175.232	-1.476	30	10	AAEE	
O=C[C@H]1N[C@H](C=O)[C@H](O)[C@H]1O	307026435	JUTHERIGVXJACT-ZXXMMSQZSA-N	159.141	-2.554	30	10	AAEE	
C[C@H](C(N)=O)N1CC(O)(CC#N)C1	307561300	YQBPZSROQQPSRQ-ZCFIWIBFSA-N	183.211	-1.179	30	10	AAEE	
CCC/N=C\[C@H](O)[C@@H](O)[C@H](O)CO	308122510	OUUBPHWRWRWNPW-JHZRYDQESA-N	191.227	-1.458	30	10	AAEE	
CC(=O)OCCO/N=C(\C#N)C(N)=O	389050017	QXHWFYGRXASKSC-UXBLZVDNSA-N	199.166	-1.069	30	10	AAEE	
N#CCC(=O)N[C@@H]1CCNC1=O	575525441	FJIUNXWOVLWIPV-RXMQYKEDSA-N	167.168	-1.095	30	10	AAEE	
C#CCOC(=O)[C@@H]1C[C@H](O)CN1	642822116	OFKMIEVAUAJVFT-BQBZGAKWSA-N	169.180	-1.114	30	10	AAEE	
C[NH+](C)c1nc(N)c(C#N)c(=O)o1	685968732	PLRPYNHRLVNARU-UHFFFAOYSA-O	181.175	-1.735	30	10	AAEE	
C#CC(=O)NCCCc1nn[nH]n1	692917182	ICIRGEDBYGMFPP-UHFFFAOYSA-N	179.183	-1.118	30	10	AAEE	
COC[C@]1(C(=O)NO)CNCCO1	710830554	ROQQINOYYYLNHF-ZETCQYMHSA-N	190.199	-1.503	30	10	AAEE	
COC(CNC(=O)C#CCN)OC	717479978	VCTYWJIJTGFRAA-UHFFFAOYSA-N	186.211	-1.316	30	10	AAEE	
O=C1[C@H]2C[C@H]2C(=O)N1CC#CCO	717539146	JGOCMNPSANHLBI-KNVOCYPGSA-N	179.175	-1.013	30	10	AAEE	
C[C@@H](O)C(C)(C)NC(=O)[C]1C#CNN1	885216880	FTXIKLHXSSDZNN-ZCFIWIBFSA-N	196.230	-1.137	30	10	AAEE	
CN1C#CN[C-]1[C@H]1CNCCN1	885282522	GTGVGMDBMKLKAA-SSDOTTSWSA-N	165.220	-1.509	30	10	AAEE	
N[C-](C1=C=NC#CN1)N1CCOCC1	885591881	RFGSZUQETJLIEF-UHFFFAOYSA-N	191.214	-1.158	30	10	AAEE	
C#CCC(=O)N[C@@H](C)C1=C=[N+](C)NN1	885593981	PPDIDAOFSXHBPJ-ZETCQYMHSA-O	193.230	-1.267	30	10	AAEE	
C#CC(=O)Nn1cnnc1O	1161066004	AQJZHRDOLDOKMO-UHFFFAOYSA-N	152.113	-1.313	30	10	AAEE	
C=C[C@@H](O)C(=O)N1CC(CO)C1	1331155544	IPCCOTVEVLPHIY-SSDOTTSWSA-N	171.196	-1.016	30	10	AAEE	
N#CC1CN(C(=O)CC(N)=O)C1	1347734223	MAHVUDAGQQHIAB-UHFFFAOYSA-N	167.168	-1.156	30	10	AAEE	
C#CCNC(=O)CN=[S@](C)(N)=O	1881079552	CHNSVMAUILHFEO-LBPRGKRZSA-N	189.240	-1.293	30	10	AAEE	
C#C[C@@]1(OC(=O)[C@H](O)CN)CCOC1	1884518879	MKOJXLVLKFCGMV-VXNVDRBHSA-N	199.206	-1.359	30	10	AAEE	
C[C@@H](N)C#CC(=O)N1CC[C@H](O)C1	1889799522	MGSKFMLATJISCA-SFYZADRCSA-N	182.223	-1.070	30	10	AAEE	
CO[C@@H](CN)CNCC#CCO	1893593754	INDDKMQFUSSJRZ-QMMMGPOBSA-N	172.228	-1.455	30	10	AAEE	
CO[C@H]1CNCC[C@@]1(C#N)NCCO	1928988684	HCYAACZMCLTLFU-IUCAKERBSA-N	199.254	-1.161	30	10	AAEE	
Cc1nc(C#CC2(O)CNC2)nn1C	1929094224	DCGKNQJOIYJVFK-UHFFFAOYSA-N	192.222	-1.191	30	10	AAEE	
C[C@]1(CO)CNCCN1CC#CCO	1934398428	AHWCYCFZUBRHRK-SNVBAGLBSA-N	198.266	-1.362	30	10	AAEE	
NCC#Cc1nc(=NC(N)=O)s[nH]1	1953786333	NNJUBNGFSXOQJX-UHFFFAOYSA-N	197.223	-1.239	30	10	AAEE	
C#CC(=O)N[C@@H](CCCN)C(=O)O	1954434780	YBWOAAWXGJCFBD-LURJTMIESA-N	184.195	-1.072	30	10	AAEE	
O=CCN1CC[C@@H]2C(=O)NC(=O)[C@H]2C1	1955287243	HTLXLBCTJRYUOZ-BQBZGAKWSA-N	196.206	-1.220	30	10	AAEE	
N[C@@H]1C[C@]12C[C@@H]2C(=O)NCC#CCO	2241527612	DKCZZRFIDQFWHD-MRTMQBJTSA-N	194.234	-1.164	30	10	AAEE	
C#CC(CO)(CO)N1CC[C@@H](N)C1=O	2242289568	QNWBOSXKAXQVCQ-SSDOTTSWSA-N	198.222	-2.097	30	10	AAEE	
CS(=O)(=O)O[C@@H](CN)CON	13453742	ZSNNANKILXFOFC-BYPYZUCNSA-N	184.217	-1.820	30	10	AAEE	
C[C@H](O)[C@H](O)[C@@H](O)CC=O	17355192	JWFRNGYBHLBCMB-ZLUOBGJFSA-N	148.158	-1.322	30	10	AAEE	
COC(=O)C1=CC(=O)[C@@H](O)[C@H](O)C1	34618596	UAWSGRLPWCNZCX-RNFRBKRXSA-N	186.163	-1.220	30	10	AAEE	
N#CCNC(=O)[C@H](N)CC(=O)O	82961621	RVGNJQRHGILBDO-SCSAIBSYSA-N	171.156	-1.572	30	10	AAEE	
NC(=O)N1CCO[C@H](/C(N)=N/O)C1	86656707	NORJHNDZLIVBMU-BYPYZUCNSA-N	188.187	-1.488	30	10	AAEE	
C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O	100070137	PNNNRSAQSRJVSB-KAZBKCHUSA-N	164.157	-2.351	30	10	AAEE	
C#C[C@H](O)[C@H](N)CO	104583646	NKROBXITHIVCSO-UHNVWZDZSA-N	115.132	-1.700	30	10	AAEE	
O=C1C=C(CO)[C@H](O)[C@@H](O)[C@@H]1O	105574180	WQMTVIWUDHFWNR-RRKCRQDMSA-N	174.152	-2.430	30	10	AAEE	
N#Cc1cn(C[C@@H](N)C(=O)O)nn1	108293505	BGZSUVJXJCZRFH-RXMQYKEDSA-N	181.155	-1.438	30	10	AAEE	
O=C[C@@](O)(Cl)[C@H](O)[C@H](O)CO	112968377	NSODYQVYACVLRV-WDCZJNDASA-N	184.575	-2.173	30	10	AAEE	
C#CCC(=O)NCC(N)=O	236170722	LSBLLQUPUUWSHV-UHFFFAOYSA-N	140.142	-1.389	30	10	AAEE	
CC(=O)NC1=CC(=O)[C@H](CO)[C@H]1O	238074150	VDVMKZDHFLUGAE-YLWLKBPMSA-N	185.179	-1.442	30	10	AAEE	
C#CCNC(=O)N[C@@H](C)C(N)=O	306147705	AQXGFYDXGPHIAI-YFKPBYRVSA-N	169.184	-1.207	30	10	AAEE	
C[C@H](C#N)NC(=O)CNC(N)=O	306480262	FRJSDGCXZGIEER-SCSAIBSYSA-N	170.172	-1.317	30	10	AAEE	
N[C@H](C=NO)[C@H](O)[C@H](O)[C@@H](O)CO	308049637	FVDKDBIDDMOXSP-DPYQTVNSSA-N	194.187	-3.151	30	10	AAEE	
C#CC(=O)NCCOCC(N)=O	379327861	MSLLFXWBWHRETH-UHFFFAOYSA-N	170.168	-1.762	30	10	AAEE	
N=c1ccc(C=NNCC(N)=O)c[nH]1	379637770	SDJARFYMUJMWOO-UHFFFAOYSA-N	193.210	-1.097	30	10	AAEE	
OC[C@@H](O)[C@@H](O)[C@H](O)CC=NO	387997241	CNFVYZXVLSSVFU-PBXRRBTRSA-N	179.172	-2.089	30	10	AAEE	
Cn1nnc(C(N)=NN)n1	575451515	OHLCGIMXZKEAGI-UHFFFAOYSA-N	141.138	-2.211	30	10	AAEE	
OC[C@H]1C[C@H](O)CN1C[C@H]1CO1	704703443	DBAYTDMUWVCTHP-CSMHCCOUSA-N	173.212	-1.187	30	10	AAEE	
C#CC[C@@H](COC)NC[C@H](O)CO	716329554	RECLYOHWOLGFDN-IUCAKERBSA-N	187.239	-1.033	30	10	AAEE	
C[C@H]1C[C@H]1NC(=O)[C]1C#CC(=O)NN1	885209603	WIBCWXOXROFXIC-CAHLUQPWSA-N	192.198	-1.319	30	10	AAEE	
COC(=O)[C-]1C#C[C-](C(N)=O)O1	885304737	BEWRKEYYUULRJP-UHFFFAOYSA-N	167.120	-1.258	30	10	AAEE	
C#CCONC(=O)C1=C=[N+](C)NN1	885375232	SJHMZHCQGXPIDM-UHFFFAOYSA-O	181.175	-2.114	30	10	AAEE	
C=CC[C@@H](C)n1c#[n+]c(=C=N)c1=C=N	885496091	QENSYBKIPJCNAH-MRVPVSSYSA-N	187.226	-1.135	30	10	AAEE	
CN1C#CN[C-]1[C@H]1C(=O)CC(=O)N1C	885613879	IFOWZWRCYAHKGQ-MRVPVSSYSA-N	192.198	-1.271	30	10	AAEE	
CC1(NC(=O)[C-]2C#CC(=O)NN2)CC1	885613937	PPWKOHJNYSAYHG-UHFFFAOYSA-N	192.198	-1.175	30	10	AAEE	
C[C@H]1NCC[C@H]1C(=O)C1=C=[N+](C)NN1	885688183	OCZHNPDVMJZHEU-RNFRBKRXSA-N	195.246	-1.228	30	10	AAEE	
COC1(C(=O)NO)CS(=O)(=O)C1	1654191759	GXYOMZYTFYKHNB-UHFFFAOYSA-N	195.196	-1.695	30	10	AAEE	
C#CCNC(=O)[C@@H](O)C=O	1866087441	HRKPCPCOJICFHN-YFKPBYRVSA-N	141.126	-1.704	30	10	AAEE	
O=C(NO)[C@H]1CNCCS1(=O)=O	1881421036	GEGFRJJOZYPPLY-SCSAIBSYSA-N	194.212	-2.122	30	10	AAEE	
C#C[C@@H](N)COCc1nc(=O)o[nH]1	1881943577	YCUJCXLKYZOOOY-RXMQYKEDSA-N	183.167	-1.160	30	10	AAEE	
C=C[C@H](N)C(=O)NCc1cnn[nH]1	1882537886	CVHAYAMSZXKTPK-LURJTMIESA-N	181.199	-1.066	30	10	AAEE	
C=C[C@@H](N)C(=O)NC[C@H](O)COC	1882540700	MXCUXWYDZHOSPJ-NKWVEPMBSA-N	188.227	-1.377	30	10	AAEE	
C#CCN(C)C1CN(C(=O)CO)C1	1883103960	CUXJNSQAYGPVCH-UHFFFAOYSA-N	182.223	-1.246	30	10	AAEE	
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CN1C#CN(CC2(CO)COC2)[C-]1O	885892442	ITWTVEZFTZWJQX-UHFFFAOYSA-N	197.214	-1.019	30	10	AAEE	
Cn1nnnc1C1(C#N)CNC1	1880688129	DNDIIRJKNXAEMU-UHFFFAOYSA-N	164.172	-1.425	30	10	AAEE	
C#CCNC[C@@H](O)CC(=N)NO	1881576302	VUAPWSRYGNVGRS-LURJTMIESA-N	171.200	-1.084	30	10	AAEE	
Cn1nnnc1C#CC1(O)COC1	1881915168	UGTHRMSZCGMHJP-UHFFFAOYSA-N	180.167	-1.677	30	10	AAEE	
C=C[C@@H](NC(=O)C1CNC1)C(=O)O	1882535717	CPOATFNTBSJNKL-ZCFIWIBFSA-N	184.195	-1.039	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H](CO)C(=O)O	1882537995	FCLFPDFJFNTMMK-RFZPGFLSSA-N	188.183	-1.939	30	10	AAEE	
C=C[C@H](O)Cn1c(=O)n(C)c(=O)n1C	1891206421	MEZPTFHMDXJQTI-LURJTMIESA-N	199.210	-1.568	30	10	AAEE	
O=C(NO)C1(O)CNC1	1923233522	QIKJLCBASMKAIE-UHFFFAOYSA-N	132.119	-2.174	30	10	AAEE	
N#C[C@H](CO)NC(=O)C1COC1	1923787071	NUIUDIAAHPKUIO-ZCFIWIBFSA-N	170.168	-1.367	30	10	AAEE	
CN=C(Cn1ccnn1)NN	1928689619	YLJMDNYZJIFKFK-UHFFFAOYSA-N	154.177	-1.230	30	10	AAEE	
Cn1cnc(C(=O)[C@](C)(O)C=O)n1	1929126999	OXBIZEJTROEFSR-SSDOTTSWSA-N	183.167	-1.052	30	10	AAEE	
CN(O)C(=O)CC[C@@H](O)CN	1953197443	LIURDSFKINFXHY-RXMQYKEDSA-N	162.189	-1.066	30	10	AAEE	
CCn1ncnc1C(N)=NN	1953217553	RTNGNCRMNYLOEB-UHFFFAOYSA-N	154.177	-1.123	30	10	AAEE	
C#CC(=O)N1CC(O)(CC(=O)O)C1	1953824411	WALWDCLGZYETQK-UHFFFAOYSA-N	183.163	-1.332	30	10	AAEE	
C[C@H](C#N)C(=O)N[C@@H]1COC[C@@H]1N	1954223714	SRJQJXWFVFGPAQ-DSYKOEDSSA-N	183.211	-1.012	30	10	AAEE	
C#CC[C@@H](O)CNC(=O)[C@H]1C[C@H]1N	1954305374	KAJPJIZRHBBHTK-GJMOJQLCSA-N	182.223	-1.166	30	10	AAEE	
C#CCONC(=O)[C@H](N)C1COC1	1954529258	LMGYIKZZAWKNQL-SSDOTTSWSA-N	184.195	-1.359	30	10	AAEE	
C#C[C@]1(O)CCN(CC[C@H](N)CO)C1	1955333902	ZZCLVRCXMGAAGJ-UWVGGRQHSA-N	198.266	-1.234	30	10	AAEE	
C#C[C@]1(O)CCN(C[C@H](N)CCN)C1	1955334527	IYZSUXVBEBBHSA-ZJUUUORDSA-N	197.282	-1.268	30	10	AAEE	
COCC#C[C@H](N)c1nnnn1C	2209253034	LTXNTMVLUYSKGJ-LURJTMIESA-N	181.199	-1.140	30	10	AAEE	
C=CC(CO)(CO)OCC(=O)O	2242316524	WSJZXNVYCHHTAL-UHFFFAOYSA-N	176.168	-1.003	30	10	AAEE	
CC(=O)OC[C@]1(O)C(=O)C=C[C@@H]1O	13327954	DVJGIZJCFYOLFM-POYBYMJQSA-N	186.163	-1.220	30	10	AAEE	
N#CCNC(=O)C(=O)O	20204664	RPQWBFSXXROKJO-UHFFFAOYSA-N	128.087	-1.289	30	10	AAEE	
CN(CCC#N)C(=O)CNCCO	75413451	XECFIGCCKRNORW-UHFFFAOYSA-N	185.227	-1.060	30	10	AAEE	
C#CC(=O)N(C)[C@H]1CNC[C@H]1O	77439408	XFFPGTXLMULJNE-NKWVEPMBSA-N	168.196	-1.589	30	10	AAEE	
N/N=C(/N)NCc1nnn[nH]1	82955686	FSLFUZLVLBRPFE-UHFFFAOYSA-N	156.153	-2.522	30	10	AAEE	
C=CCNC(=O)NC[C@H](O)C(=O)O	85227599	UIQICWLBSUOSCB-YFKPBYRVSA-N	188.183	-1.083	30	10	AAEE	
C#CCNCC(=O)N[C@@H](C)CO	86156747	UYSYNZQJKDDRNX-ZETCQYMHSA-N	170.212	-1.294	30	10	AAEE	
NC(=N\O)/C(=N/O)c1nonc1N	100420494	NYMILQMQRBIEKM-LREOWRDNSA-N	186.131	-1.424	30	10	AAEE	
OC[C@H]1O[C@@H](/C=N/O)[C@H](O)[C@@H]1O	103531197	LOWIEQVCSWOMAE-RBYRGWCQSA-N	177.156	-2.072	30	10	AAEE	in-vitro
N[C@@H](CO)[C@H](O)[C@H](O)C=O	104589283	YECZZWUIAXEARY-LMVFSUKVSA-N	149.146	-2.773	30	10	AAEE	
N=C(N)N=C1NCCCN1	104658737	YWJMSABIIUPHRO-UHFFFAOYSA-N	141.178	-1.181	30	10	AAEE	
OC[C@H](O)[C@@H](O)CS	146231383	COTLQGQWDIMCKQ-IMJSIDKUSA-N	138.188	-1.370	30	10	AAEE	
CN/C(=N/N)N1CCN(C)C(=O)C1	164726823	YVBDFOXLULBCAD-UHFFFAOYSA-N	185.231	-1.791	30	10	AAEE	
CC(=O)[C@H](O)[C@H](O)[C@H](O)C=O	166129497	MKKWPESNDMZCAX-NGJCXOISSA-N	162.141	-2.143	30	10	AAEE	
OC[C@@H](O)[C@@H](O)[C@H](O)C/C=N/O	220167212	CNFVYZXVLSSVFU-FQYDDSIVSA-N	179.172	-2.089	30	10	AAEE	
CN/C(=N\N)NCC(C)(C)C(N)=O	230414831	DPIKEZXIARMWLT-UHFFFAOYSA-N	187.247	-1.463	30	10	AAEE	
Cn1nnc(CS/C(N)=N/N)n1	236153284	HFEGOYVBKHFKMP-UHFFFAOYSA-N	187.232	-1.368	30	10	AAEE	
CO[C@@H](C=O)[C@H]1OC[C@@H](OC)[C@@H]1O	238331472	DUZFWMLYPKAPFD-FKSUSPILSA-N	190.195	-1.025	30	10	AAEE	
O=C[C@@H]1OC(=O)O[C@H]1[C@@H](O)CO	238711736	MWGUVISRLQFGEP-YUPRTTJUSA-N	176.124	-1.558	30	10	AAEE	
C/C(=N\N)[C@@H]1C(=O)NC(=O)N(C)C1=O	306166012	BAIJZSMGLFIBIZ-PXMHVHGHSA-N	198.182	-1.355	30	10	AAEE	
CC[C@@H](N/C(N)=N/O)C(N)=O	307608620	GSAGYXHIKCQFNA-GSVOUGTGSA-N	160.177	-1.456	30	10	AAEE	
C#CC[C@@H](N[C@@H]1CNC[C@H]1O)C(N)=O	382239562	RJESBODDVBPEBM-BWZBUEFSSA-N	197.238	-2.214	30	10	AAEE	
C#CC[C@H](NC(=O)CC#N)C(N)=O	388304983	PHDUAHAUNYPGJX-LURJTMIESA-N	179.179	-1.107	30	10	AAEE	
C#C[C@H](C)OC(=O)[C@@H]1CNC(=O)CN1	706601952	QZXCDLNQXFQMRG-BQBZGAKWSA-N	196.206	-1.361	30	10	AAEE	
C#CC(=O)N(CCN)OC	708825235	GKGOSNQWCDYASQ-UHFFFAOYSA-N	142.158	-1.032	30	10	AAEE	
C#CCNC(=O)CN1CC(=O)N(C)C1	764995015	ZVWPDTLSALJLBK-UHFFFAOYSA-N	195.222	-1.533	30	10	AAEE	
C[N+]1=C=C(C[C@@H](N)[C]2NC#CN2)NN1	885206453	LCHJFOPJBCYDKH-SSDOTTSWSA-N	192.226	-2.477	30	10	AAEE	
CN(CCO)[C-]1C#CC(=N)NN1	885299112	SPRHIEBSDWNNQE-UHFFFAOYSA-N	167.192	-1.512	30	10	AAEE	
O=C(O)[C-]1N=C(OC2COC2)C#CN1	885799492	WVQSOYADSZTYJV-UHFFFAOYSA-N	195.154	-1.062	30	10	AAEE	
CN1C#C[C-](C(=O)NCC(N)=S)N1	885895320	ILDHWZKNONWWCY-UHFFFAOYSA-N	197.243	-1.668	30	10	AAEE	
C=CCC(=O)N[C@H](CN)CO	1880286021	VIVTUULNJUCJHW-ZCFIWIBFSA-N	158.201	-1.002	30	10	AAEE	
C[C@H](C#N)CN(C)C(=O)[C@H](O)CN	1881772450	BFIPSLQJNOREAD-RNFRBKRXSA-N	185.227	-1.076	30	10	AAEE	
CC#CCOCC(CO)(CO)CO	1882209302	BMYSIWPWLVZSCX-UHFFFAOYSA-N	188.223	-1.010	30	10	AAEE	
C=C[C@@H](O)CN1CC(NC)(C(N)=O)C1	1891293700	SXBBIMZHJRWMLG-SSDOTTSWSA-N	199.254	-1.708	30	10	AAEE	
C#CCN(C)CCNC(=O)[C@H](N)CO	1931761490	ZRHNUIGQHWSYED-MRVPVSSYSA-N	199.254	-2.013	30	10	AAEE	
O=C1NC(=N[C@@H]2CCONC2)NC1=O	1934276016	HSMKZBZUBHTRDR-SCSAIBSYSA-N	198.182	-2.118	30	10	AAEE	
C#CC#CCN[C@H]1COC[C@H]1N	1953736923	IZTKSWUOPMGAPQ-BDAKNGLRSA-N	164.208	-1.061	30	10	AAEE	
C#CC#CCNC(=O)CNCC#C	1954159971	LYLUYLUKAZNYKH-UHFFFAOYSA-N	174.203	-1.038	30	10	AAEE	
NCC#CC(=O)N[C@@H]1C[C@H](O)C[C@@H]1O	1956278547	RIJWZUFLKDUOOF-RNJXMRFFSA-N	198.222	-2.051	30	10	AAEE	
C#CC1(O)CN(CCN2CC(N)C2)C1	1956732309	WYGBUKKRZYASLI-UHFFFAOYSA-N	195.266	-1.691	30	10	AAEE	
C#CC#CCNC(=O)C(C)(CO)CO	2241228781	DCBHWOTXKVOHJA-UHFFFAOYSA-N	195.218	-1.270	30	10	AAEE	
N#CCNC(=O)[C@H]1CC[C@H](O)CN1	2241252712	VANHYPKNERKDKY-NKWVEPMBSA-N	183.211	-1.261	30	10	AAEE	
C#CCOCCN(C)CC1(O)CNC1	2241931914	AOAGGGAFLMIBHP-UHFFFAOYSA-N	198.266	-1.098	30	10	AAEE	
CN1CC2(CN(CC=O)C2)OCC1=O	2242224869	LNMLJJYLOPAUQK-UHFFFAOYSA-N	198.222	-1.272	30	10	AAEE	
O=C[C@](O)(CO)[C@H](O)[C@H](O)CO	34618410	ZGVNGXVNRCEBDS-PBXRRBTRSA-N	180.156	-3.377	30	10	AAEE	
NC(N)=NCCCC[C@H](N)CO	59216492	BKAHQZWZQBBFHG-LURJTMIESA-N	174.248	-1.250	30	10	AAEE	
N#Cc1ncn(C[C@H](O)CN)c1C#N	158997521	DDIMQANXBNZVBT-ZCFIWIBFSA-N	191.194	-1.054	30	10	AAEE	
C#CC[C@@H](NC(=O)COC)C(N)=O	206048375	XNXXTXCGKWNLNF-ZCFIWIBFSA-N	184.195	-1.374	30	10	AAEE	
N#C[C@H]1CN(C(=N)N=C(N)N)CCO1	216098833	JXHOVPDSKXKLMY-YFKPBYRVSA-N	196.214	-1.581	30	10	AAEE	
CO[C@](C=O)(CO)O[C@@H](C=O)CO	238411639	MPBBWOQYJXDVLQ-BQBZGAKWSA-N	192.167	-1.903	30	10	AAEE	
N#C[C@@H](N)CNS(N)(=O)=O	260239470	SVDRWVLSDJKGNL-GSVOUGTGSA-N	164.190	-2.370	30	10	AAEE	
C=C[C@H](NOCC(N)=O)C(=O)OC	301045542	NTGYEBOBJYIGLP-YFKPBYRVSA-N	188.183	-1.280	30	10	AAEE	
C#CC(=O)NCCc1nc(=O)o[nH]1	306402857	QTPVEBKNEKMIPI-UHFFFAOYSA-N	181.151	-1.345	30	10	AAEE	
N#CCN1C[C@H](C(=O)O)NC1=O	306840922	BIPGHTSJPFLYBC-SCSAIBSYSA-N	169.140	-1.012	30	10	AAEE	
N#CC[C@@H]1[C@H](O)[C@H](O)[C@@H]2[C@@H](O)CCN21	306943681	AIAVRSVOAWRPIN-ZTKNNBQKSA-N	198.222	-1.561	30	10	AAEE	
C[N+]1=C=C(C[C@H](S)C(=O)O)NN1	642835300	FUIPNSGBZQVAGQ-YFKPBYRVSA-O	188.232	-1.022	30	10	AAEE	
C[C@H](N)CO[C-]1NC#CN(C)C1=O	642867361	QGSNQJATFATHGO-LURJTMIESA-N	182.203	-1.180	30	10	AAEE	
O=C[C@H]1CCN(C[C@H](O)CO)C1	719103390	LVAGVBHOHIONDJ-YUMQZZPRSA-N	173.212	-1.140	30	10	AAEE	
CN1C#CN[C-]1CN1CCNCC1=O	885687415	FQPDBDDNTBXZOG-UHFFFAOYSA-N	193.230	-1.639	30	10	AAEE	
C[N+]1=C=C(C(=O)[C@H]2CCC[C@H]2N)NN1	885687469	LYVQFRTYOGVJHW-NKWVEPMBSA-N	195.246	-1.098	30	10	AAEE	
CN1C#C/C(=C2/N=C(CON)ON2)N1	885743242	GYQUPPHXTCFJFQ-FNORWQNLSA-N	195.182	-1.610	30	10	AAEE	
COCC#CC(=O)NC[C@@H](O)CO	1187132981	FCLSMSHUZQWZBU-SSDOTTSWSA-N	187.195	-1.894	30	10	AAEE	
C[C@H](C#N)S(=O)(=O)NOCCO	1881160310	UEUQXWUEWSCSPP-RXMQYKEDSA-N	194.212	-1.258	30	10	AAEE	
NC(=O)C1(O)CN(C2=CC(=O)CC2)C1	1915319712	NCYLGQKPJRCOBZ-UHFFFAOYSA-N	196.206	-1.235	30	10	AAEE	
C#CCN(CCO)C1=NCCN1	1921796356	FGKDXJDRDPLNPO-UHFFFAOYSA-N	167.212	-1.127	30	10	AAEE	
CN=C(NC)N1CCOC[C@H]1CO	1921799917	XKFUKGMAFVETMW-SSDOTTSWSA-N	187.243	-1.115	30	10	AAEE	
C#C[C@@H](C)N1CC(O)(C(N)=O)C1	1925505650	HVIHFRBVSZKIDM-ZCFIWIBFSA-N	168.196	-1.460	30	10	AAEE	
C#CC(=O)NC[C@H]1C[C@H](N)C[C@H]1O	1932387612	XUVCLLPYLQJLMX-GJMOJQLCSA-N	182.223	-1.166	30	10	AAEE	
O=C(NO)[C@@]1(CO)CCNC1	1953250455	BRNJXWAQSXZACI-LURJTMIESA-N	160.173	-1.536	30	10	AAEE	
O=C1NC(=NC[C@@H]2C[C@@H]2CO)NC1=O	1957219936	AELSLXNSPMFOOH-CRCLSJGQSA-N	197.194	-1.783	30	10	AAEE	
C=CCC(=O)NC(CN)(CO)CO	2241376149	SXASIVJOJJCXBL-UHFFFAOYSA-N	188.227	-1.639	30	10	AAEE	
C#CCN(OC)C(=O)[C@H](O)CN	2241796507	IPWIBYNSPLNOGQ-ZCFIWIBFSA-N	172.184	-1.671	30	10	AAEE	
NC(=O)NCC=O	2567769	NVLOONYHCYEBAO-UHFFFAOYSA-N	102.093	-1.146	30	10	AAEE	
O=C1C=CCO[C@]1(O)CO	14455321	FUJVJJBVXLPRQJ-ZCFIWIBFSA-N	144.126	-1.177	30	10	AAEE	in-vitro
CC(=O)N[C@H](CC(=O)NO)C(=O)O	34380881	IAMONTOPAFPLFQ-SCSAIBSYSA-N	190.155	-1.529	30	10	AAEE	
CO[C@@H]1O[C@H](CO)[C@H](N)[C@H]1S	105095237	KZUMKOKRIRHWNV-JGWLITMVSA-N	179.241	-1.024	30	10	AAEE	
CN/C(=N\C(N)=O)NCCN	149747101	ZLDIVDXETWYARX-UHFFFAOYSA-N	159.193	-1.811	30	10	AAEE	
C#CCn1c(=O)cc(N)n(C)c1=O	196759382	XAOCKJUBQNGUKM-UHFFFAOYSA-N	179.179	-1.238	30	10	AAEE	
NC(N)=N/C(N)=N/[C@H]1CCCC[C@@H]1O	216061349	JKZMYKSYZGNIJG-WDSKDSINSA-N	199.258	-1.122	30	10	AAEE	
C[C@@H]1N/C(=N\C#N)N(N)C1=O	238399167	NKBGGZQLHARSTN-VKHMYHEASA-N	153.145	-1.483	30	10	AAEE	
NC(N)=NC[C@H]1CCCC(=O)N1	306154926	BQPJYLIBHFYSLH-RXMQYKEDSA-N	170.216	-1.072	30	10	AAEE	
O=S1(=O)NCCN1CC[C@@H]1CO1	306222301	KIZMEDCBMNOZCV-ZCFIWIBFSA-N	192.240	-1.075	30	10	AAEE	
OC[C@H]1O[C@H](C/C=N/O)[C@@H](O)[C@@H]1O	307211989	UQRFPWVOPQPTJL-YYLYSWCWSA-N	191.183	-1.682	30	10	AAEE	
C#CC(=O)NCc1nnn(C)n1	307478969	WQBISCYTLDSFPQ-UHFFFAOYSA-N	165.156	-1.541	30	10	AAEE	
NC[C@H](O)[C@H](O)[C@H](O)[C@@H](N)C=O	379329803	GXAVXHQQZLYQMO-AZGQCCRYSA-N	178.188	-3.446	30	10	AAEE	
C[C@@H](O)[C@H](/N=C\[C@H](O)CO)C(=O)O	381850966	KGPZYSPOBQZCOR-PZNZELSMSA-N	191.183	-1.756	30	10	AAEE	
C#CC(=O)N1CCN2C[C@H](O)C[C@H]2C1	405422530	YDTXDXSQQHRVIT-DTWKUNHWSA-N	194.234	-1.103	30	10	AAEE	
C[C@H](CN)NC(=O)[C-]1C#CN(C)N1	642828346	MKBRJPXHKMRGTP-ZCFIWIBFSA-N	181.219	-1.607	30	10	AAEE	
C#CCCC(=O)N[C@@H]1CONC1=O	692878879	KQCITAATDKVZGL-ZCFIWIBFSA-N	182.179	-1.054	30	10	AAEE	
Cn1cc(NCC(=O)NCC#N)nn1	701752264	JUWLHYZOZUTIIU-UHFFFAOYSA-N	194.198	-1.133	30	10	AAEE	
C#CCCOC(=O)C1(O)CNC1	706543744	SDCVKWCPDQOAIH-UHFFFAOYSA-N	169.180	-1.113	30	10	AAEE	
N#C[C@@H]1CNC(=O)[C@H]1C(N)=O	710029240	UXWFZRRWKNHJNR-QWWZWVQMSA-N	153.141	-1.643	30	10	AAEE	
N#Cc1nnn(Cc2nc[nH]n2)c1N	713494482	AOJNMZPNCDORMZ-UHFFFAOYSA-N	190.170	-1.102	30	10	AAEE	
N#CCS(=O)(=O)NC#N	723720833	ZBVRRRWLBJOUOE-UHFFFAOYSA-N	145.143	-1.090	30	10	AAEE	
C[C@H](N[C@@H]1CONC1=O)[C]1C#CNN1	885215149	BGFHTEZAIKXFAE-CAHLUQPWSA-N	195.202	-2.005	30	10	AAEE	
CC(C)(NC(=O)[C-]1C#CON1)C(=O)O	885890100	SNMIBQGYLLOACV-UHFFFAOYSA-N	197.170	-1.007	30	10	AAEE	
C[C@H](CC(N)=O)C(=O)N[C@@H](C#N)CO	1157963375	MUQRYORJXYJCFI-RITPCOANSA-N	199.210	-1.501	30	10	AAEE	
C#CC(=O)N1CC(=O)NC[C@@H]1C	1880840065	ILQCMSHCWFTENG-LURJTMIESA-N	166.180	-1.034	30	10	AAEE	
CC1(C)[C@@H](O)[C@H](O)CN1CC#CCO	1885617284	VPWZPNWLMUZTNC-BDAKNGLRSA-N	199.250	-1.202	30	10	AAEE	
C#CCONC(=O)[C@]1(N)C[C@@H](CO)C1	1891071796	KJYMMSOSZOMACA-OTSSQURYSA-N	198.222	-1.233	30	10	AAEE	
CONCC(=O)NCCC#CCO	1892494173	SOHFYWPQDMJKFM-UHFFFAOYSA-N	186.211	-1.361	30	10	AAEE	
CC#CC(=O)[C@H](O)[C@H](CN)OC	1893587198	PATJRNPGAJRULC-YUMQZZPRSA-N	171.196	-1.087	30	10	AAEE	
CO[C@@H]1CNCC[C@]1(C#N)NCCO	1928988685	HCYAACZMCLTLFU-RKDXNWHRSA-N	199.254	-1.161	30	10	AAEE	
N#CCS(=O)(=O)N1CC[C@@H]1CO	1929722620	OGMQWTDZBCDCPM-ZCFIWIBFSA-N	190.224	-1.094	30	10	AAEE	
N#CCNC(=O)[C@H](N)CO	1931763704	SFBHUWVRGDDYQK-SCSAIBSYSA-N	143.146	-2.054	30	10	AAEE	
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C#CCN[C@](CN)(CF)C(=O)O	1893124852	YHVLTQSLBRXULQ-ZETCQYMHSA-N	174.175	-1.039	30	10	AAEE	
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C#CC1(O)CN(C(=O)OCCO)C1	1917121436	GGQBXGVEYMZWGO-UHFFFAOYSA-N	185.179	-1.205	30	10	AAEE	
C=CCNC(=O)[C@]1(N)CCNC1	1923823826	GORXRRNRYSNREA-QMMMGPOBSA-N	169.228	-1.021	30	10	AAEE	
CCNC(=NC)NCc1nnn(C)n1	1924570347	INAFUFHBGRACBX-UHFFFAOYSA-N	197.246	-1.105	30	10	AAEE	
C#C[C@@H]1CCN1C(=O)C[C@H](O)CN	1931383589	SDZGXIIHJKBZIW-SFYZADRCSA-N	182.223	-1.070	30	10	AAEE	
C#CC[C@H](O)CNC(=O)CCNO	1954717491	UPVNAFRRQNRBTG-ZETCQYMHSA-N	186.211	-1.144	30	10	AAEE	
C[C@H](O)[C@H](O)[C@@H](N)[C@H](O)C=O	39333165	DTSSDPFTHGBSDX-FSIIMWSLSA-N	163.173	-2.385	30	10	AAEE	
C#CCNC(=O)COC1CNC1	62809833	MHYXXWQBSOKCSG-UHFFFAOYSA-N	168.196	-1.276	30	10	AAEE	
C=CCNC(=O)CN1CC(N)C1	83636501	DKXNDTHMKJKALE-UHFFFAOYSA-N	169.228	-1.069	30	10	AAEE	
C[C@@H](CN)NS(=O)(=O)CC#N	83921725	QMZDRXQQMZNASI-YFKPBYRVSA-N	177.229	-1.223	30	10	AAEE	
C#CCN1CC(=O)N(C)CC1=O	86933867	FLJVUHVTBUTPLM-UHFFFAOYSA-N	166.180	-1.080	30	10	AAEE	
N[C@H](CS)C(=O)OCCO	141358316	VLIHNGMXUIJCTK-SCSAIBSYSA-N	165.214	-1.221	30	10	AAEE	
CCON/C(N)=N/N	165168429	GHRBLJWRCVKLJI-UHFFFAOYSA-N	118.140	-1.284	30	10	AAEE	
C[C@H]1C(=O)NCCN1C(=N)N=C(N)N	216046392	QSLLBEBJDQYRTH-BYPYZUCNSA-N	198.230	-1.985	30	10	AAEE	
C=C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O	306985244	NBZOJTKGDHDQAS-TYDWOXHJSA-N	176.168	-2.028	30	10	AAEE	
ON=C1COC[C@H](O)[C@@H]1O	378973367	WWDPGVWDOQOQRH-CRCLSJGQSA-N	147.130	-1.431	30	10	AAEE	
OC[C@H](O)[C@H](O)[C@H](O)[C@@H](S)CO	393337778	MODFFAPSNMWPPZ-OMMKOOBNSA-N	198.240	-2.648	30	10	AAEE	
C[C@@H](C#N)C(=O)N1CC(O)(CO)C1	597704886	HNZFLPGYIPQMKU-LURJTMIESA-N	184.195	-1.288	30	10	AAEE	
C1#C[C](CN[C@H]2CCOC2)NN1	642838900	PGXVBJIQTYGSKX-QMMMGPOBSA-N	166.204	-1.034	30	10	AAEE	
C#CC1(O)CCN(C[C@H](O)CO)CC1	708142647	LDTIEVMSKMNLPK-VIFPVBQESA-N	199.250	-1.200	30	10	AAEE	
C[C@@H](O)C1=C=[N+](C[C]2NC#CN2)NN1	885209573	URNCDOUMQIVZCG-ZCFIWIBFSA-N	193.210	-2.443	30	10	AAEE	
CN(C[C]1NC#CN1)[C@H]1COC[C@@H]1O	885216937	RFNDHEUBJHLTKD-YUMQZZPRSA-N	196.230	-1.721	30	10	AAEE	
CN1N=C=C2C(=O)N(CC=O)NN=C21	885610614	AKMWGWINFPZVEW-UHFFFAOYSA-N	193.166	-1.698	30	10	AAEE	
OC[C@H]1O[C@@H](C=NO)[C@@H](O)[C@@H]1O	1083070981	LOWIEQVCSWOMAE-SLPGGIOYSA-N	177.156	-2.072	30	10	AAEE	
C#CCNC[C@@H](O)CNC(=O)C(N)=O	1482764709	ATVFCBHYQAWTLC-ZCFIWIBFSA-N	199.210	-2.828	30	10	AAEE	
Cn1nnc(C(=O)N[C@H](C#N)CO)n1	1636605340	QUVSPZYPFZXGAC-SCSAIBSYSA-N	196.170	-2.176	30	10	AAEE	
ON=C1CN([C@@H]2COC[C@H]2O)C1	1877266851	FGPYYSQOENDTEE-RNFRBKRXSA-N	172.184	-1.108	30	10	AAEE	
CC#CCNC(=O)[C@@H](O)CCN	1880978681	QRLOUKBVQLXLIJ-ZETCQYMHSA-N	170.212	-1.164	30	10	AAEE	
CN=C(NN)N1C[C@@H]2COC[C@H]21	1881021143	JNPGFHJWZDNJFS-PHDIDXHHSA-N	170.216	-1.234	30	10	AAEE	
C#C[C@@H](N)COCC1(CO)COC1	1881933336	RMYZTTIGBMPRTI-MRVPVSSYSA-N	185.223	-1.028	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H]1CC12CNC2	1914723786	MRRQNMYZMDFTKQ-SFYZADRCSA-N	194.234	-1.294	30	10	AAEE	
C[C@@]1(CN)CN(CC#CCO)C1=O	1931729943	NXPPSSWDNUXMPU-SECBINFHSA-N	182.223	-1.211	30	10	AAEE	
C#C[C@H](CO)N1C(=O)N[C@H](C)C1=O	1935209017	ULOVBIPDPNSIHS-PHDIDXHHSA-N	182.179	-1.079	30	10	AAEE	
C=C(CO)CN(CCN)CCO	1953572325	BVXDXPNKZQTZLZ-UHFFFAOYSA-N	174.244	-1.212	30	10	AAEE	
N#CC1CN(CC(=O)NCCO)C1	1954793098	YXEJICCUDWYNKZ-UHFFFAOYSA-N	183.211	-1.450	30	10	AAEE	
O=C[C@H](O)[C@]1(C(=O)O)C[C@H](F)CN1	1954815956	XHLLJADPEDYSLE-VPLCAKHXSA-N	191.158	-1.299	30	10	AAEE	
CC[C@H](C#N)C(=O)NCC1(O)CNC1	1957290210	UTGXQDBDHJRABF-SSDOTTSWSA-N	197.238	-1.013	30	10	AAEE	
CN(O)C(=O)Cn1ccc(O)nc1=O	2241584127	JSVQJJQFDNIBIB-UHFFFAOYSA-N	199.166	-1.204	30	10	AAEE	
C=CC1CN(C(=O)[C@H](N)CO)C1	2242255541	ZSAUOUUTNCDOJK-SSDOTTSWSA-N	170.212	-1.050	30	10	AAEE	
N[C@@H](C=O)[C@@H](N)[C@H](O)[C@H](O)CO	22590248	MHLLXJQXRRXAQH-SLPGGIOYSA-N	178.188	-3.446	30	10	AAEE	
COC(=O)CNN=C(N)N	28248528	WERGTFLFSZQSJU-UHFFFAOYSA-N	146.150	-2.063	30	10	AAEE	
N[C@H](CC(=O)NO)P(=O)(O)O	28820465	OEJXQNNCFNLFQK-REOHCLBHSA-N	184.088	-1.656	30	10	AAEE	
C#CCN(C)C[C@H](O)CN	34516107	RGBSKYRGQLIFGM-SSDOTTSWSA-N	142.202	-1.129	30	10	AAEE	
CCC(/C=N/NC(=N)N)=N\NC(=N)N	100029859	DDNVYHHARMNUBE-HMMKTVFPSA-N	198.234	-1.296	30	10	AAEE	in-vitro,metabolite
N#C[C@@H]1[C@H](C(N)=O)[C@@]1(C#N)C(N)=O	169438383	JUKPAFDYYMKXHK-FXFZYULNSA-N	178.151	-1.763	30	10	AAEE	
CN1CCO[C@@H](CN=C(N)N)C1	211429786	KVYDYMQSODEMIB-LURJTMIESA-N	172.232	-1.410	30	10	AAEE	
C[C@H]1CN(/C(N)=N/N)C[C@H](CO)O1	230076429	ZNTIRMWYIXGDQO-NTSWFWBYSA-N	188.231	-1.744	30	10	AAEE	
O=C[C@@H]1OC(=O)[C@H](O)[C@@H]1O	238718420	BXMQBRZPWSHDOG-PZGQECOJSA-N	146.098	-2.168	30	10	AAEE	
CN1C[C@@H](N/C(N)=N/N)C(=O)N1	306847742	LSIQEGDQBWBZHF-GSVOUGTGSA-N	172.192	-2.890	30	10	AAEE	
CN1CC(CN/C(N)=N/O)C1	307051605	SSPYPGXGMAPHAS-UHFFFAOYSA-N	158.205	-1.159	30	10	AAEE	
C[C@H](N/C(N)=N/N)c1ncon1	307208314	KEMDYVYTYUJTAL-VKHMYHEASA-N	170.176	-1.091	30	10	AAEE	
Cn1nncc1C=NNCC(N)=O	308376365	NXUWUTDTTFDAOY-UHFFFAOYSA-N	182.187	-1.776	30	10	AAEE	
C=CC[C@@H](CO)n1c(=O)[nH][nH]c1=O	320170139	QLYMRHHJSKYSNW-YFKPBYRVSA-N	185.183	-1.026	30	10	AAEE	
C/N=C(/NN)N1CC(n2cncn2)C1	606269695	QQCDXGWFIXDZRU-UHFFFAOYSA-N	195.230	-1.416	30	10	AAEE	
C=C[C@H](O)C(=O)N[C@H]1C[C@@H](C(N)=O)C1	616533978	LCIWIAGYDKMYKU-XVMARJQXSA-N	198.222	-1.087	30	10	AAEE	
C#C[C@@H](O)[C-]1C#CN(C)N1	642854593	ZLFITTIMTFVOMM-SSDOTTSWSA-N	135.146	-1.077	30	10	AAEE	
C#CC[C@H](NN)c1nnn(C)n1	697239031	KKHCBECFUVTHAO-YFKPBYRVSA-N	166.188	-1.262	30	10	AAEE	
C/N=C(/NC)N(C)Cc1nnnn1C	707182855	JIWLRBHNFCYXTA-UHFFFAOYSA-N	197.246	-1.153	30	10	AAEE	
Cn1ncnc1CNC(=O)C#CCN	717533787	ZPJFHFRDKYLESZ-UHFFFAOYSA-N	193.210	-1.607	30	10	AAEE	
C#CC[C@@H](CO)N[C@@H](CN)C(=O)O	717808757	VJVVWESMPYZEOF-BQBZGAKWSA-N	186.211	-1.628	30	10	AAEE	
O=C(C[C-]1C#CON1)N[C@H]1CCNC1	725469605	UKFAADQQGIYLER-QMMMGPOBSA-N	194.214	-1.118	30	10	AAEE	
C#CCC(=O)NC[C]1NC#CN1	885194397	NAHGQVMGNVJJPC-UHFFFAOYSA-N	162.172	-1.273	30	10	AAEE	
C[N+]1=C=C([C@H]2OC=CC2=O)NN1	885274928	DZUILGVYFCLPKX-SSDOTTSWSA-N	166.160	-1.313	30	10	AAEE	
CN1C#C[C-](C(=O)NCC(=O)O)N1	885425434	GUIVXVYWMYISDD-UHFFFAOYSA-N	182.159	-1.870	30	10	AAEE	
CN1C#CN[C-]1N1C[C@H](O)[C@H](O)C1	885428041	XFWJJZSEWMHQAI-KNVOCYPGSA-N	182.203	-2.076	30	10	AAEE	
CNC(=O)C[N+]1=C=C([C@H](C)N)NN1	885429590	REOLRIOHQQFBIX-YFKPBYRVSA-O	184.223	-2.332	30	10	AAEE	
N=C=C1C#CN=C(N2CC(CN)C2)N1	885540645	WFMFSPQNDIGZTQ-UHFFFAOYSA-N	189.222	-1.071	30	10	AAEE	
C#CC[C@@H](O)C1=C=[N+](C2CNC2)NN1	885591822	FZNCHRGFTIYAIQ-SECBINFHSA-N	193.230	-2.069	30	10	AAEE	
COC1=C(N2CC[C@@H](O)C2)NC#CN1	885757459	OHMGSQXZZSUFOC-SSDOTTSWSA-N	195.222	-1.063	30	10	AAEE	
C=C[C@H](O)C(=O)N1CC(CO)C1	1331155550	IPCCOTVEVLPHIY-ZETCQYMHSA-N	171.196	-1.016	30	10	AAEE	
CNS(=O)(=O)NCC#CCN	1880173574	CIBBCQBJKVVWHW-UHFFFAOYSA-N	177.229	-1.998	30	10	AAEE	
O=C(O)C#CCNC(=O)CO	1880251540	BYWIGAWWABRLOE-UHFFFAOYSA-N	157.125	-1.817	30	10	AAEE	
C=C[C@H](N)C(=O)N(O)CC(=O)O	1880957978	DFKFIBDFVYCMLF-BYPYZUCNSA-N	174.156	-1.198	30	10	AAEE	
N#CCN1C[C@@H](O)CC12CNC2	1881025433	SHTPCDSTIYQIIZ-ZETCQYMHSA-N	167.212	-1.081	30	10	AAEE	
C#CC[C@H](N)C(=O)N1C[C@H](O)[C@@H]1C	1882460499	FBAGZKOJYSIPMG-FXQIFTODSA-N	182.223	-1.071	30	10	AAEE	
C#CC(=O)[C@H](O)[C@]1(C)COCCN1	1883969484	MXGHVVUNGFBSKZ-IUCAKERBSA-N	183.207	-1.072	30	10	AAEE	
C[C@H](NC(N)=O)C(=O)NC(C#N)C#N	1884470578	VWJSOYJWBBNXLV-BYPYZUCNSA-N	195.182	-1.425	30	10	AAEE	
C[C@@H]1[C@H](O)CN1C(=O)C(=O)NCC#N	1885872567	MKFRSKTWQLYNPC-PHDIDXHHSA-N	197.194	-1.782	30	10	AAEE	
CNC(=O)CN(C)C(=O)C#C[C@H](C)N	1889817779	YWXSRXNUDYWWBG-ZETCQYMHSA-N	197.238	-1.459	30	10	AAEE	
C#CCN(CC#N)C(=O)[C@H](N)CCO	1890357247	VFVQGDHUEKIHRM-MRVPVSSYSA-N	195.222	-1.319	30	10	AAEE	
CCN(O)C(=O)CNCC(N)=O	1923554009	WIKZOYXSMOEVAJ-UHFFFAOYSA-N	175.188	-1.701	30	10	AAEE	
CCNC(=NC)N[C@@H]1COC[C@H]1O	1924595930	GWCWNMVONHWOPD-RNFRBKRXSA-N	187.243	-1.069	30	10	AAEE	
CC#CC(=O)[C@@H](O)c1nnn(C)n1	1929220730	LEHSLUINOOXANO-ZCFIWIBFSA-N	180.167	-1.164	30	10	AAEE	
CC(CN(C)S(N)(=O)=O)=NO	1929984472	MJNYIQTZQIYQBS-UHFFFAOYSA-N	181.217	-1.028	30	10	AAEE	
N#C[C@@H]1CN([C@H]2CNC[C@H]2O)CCO1	1930181169	LZODXTHJDQUKNM-HRDYMLBCSA-N	197.238	-1.457	30	10	AAEE	
C[C@@H](C=O)N1C[C@@H](O)[C@H](O)C1	1934317917	FQHSANBBGGNDGM-RRKCRQDMSA-N	159.185	-1.389	30	10	AAEE	
C=C(C(=O)O)[C@H](N)CS(C)(=O)=O	1951961582	QBGBGYZTFJVSQK-RXMQYKEDSA-N	193.224	-1.001	30	10	AAEE	
C[C@@H](N)COCC(=O)NO	1953173972	RMHKMCSWUSCPHG-SCSAIBSYSA-N	148.162	-1.144	30	10	AAEE	
C#CC1(O)CN(CCC[C@@H](O)CO)C1	1956262695	XFNVBBYXKOTINF-SECBINFHSA-N	199.250	-1.200	30	10	AAEE	
NC(=O)NC/C(N)=N\O	40375593	UMPGSXCCXBYVOY-UHFFFAOYSA-N	132.123	-1.599	30	10	AAEE	
C[C@@H](CO)NC(=O)C(=O)NCC#N	63221026	NBWWQPUCYWLMKW-YFKPBYRVSA-N	185.183	-1.877	30	10	AAEE	
C#CCN1CC(=O)NC(=O)[C@H]1C	85087955	CZCKJCRKEGYLNN-ZCFIWIBFSA-N	166.180	-1.034	30	10	AAEE	
N#CCNC(=S)C(N)=O	104647415	CNLHGHIEVUSBGL-UHFFFAOYSA-N	143.171	-1.088	30	10	AAEE	
C#C[C@@H]1O[C@@](O)(CO)[C@H](O)[C@@H]1O	143758473	QHDJUNDMRQQSEY-WNJXEPBRSA-N	174.152	-2.579	30	10	AAEE	
CN/C(=N/N)NC[C@H](C)[S@@](C)=O	164778780	IWMUPSQVGDEEEG-UJOLQPBBSA-N	192.288	-1.208	30	10	AAEE	
O=C[C@H](O)O[C@@H](O)C(O)O	238695429	GWSRJJGBNXJVPO-VVJJHMBFSA-N	152.102	-2.851	30	10	AAEE	
C[C@H]1CN(C[C@@H](N)C#N)CC(=O)N1	261044212	IHLBVCJYXZXVTF-BQBZGAKWSA-N	182.227	-1.342	30	10	AAEE	
COC(=O)Cc1nnn(CC#N)n1	308410885	LPCAFUIITBFENT-UHFFFAOYSA-N	181.155	-1.088	30	10	AAEE	
NN=C[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)CO	388439420	SNUXGKIHLBLRSZ-BXKVDMCESA-N	193.203	-3.667	30	10	AAEE	
C#CCNC(=O)CCNC(=O)[C@H](C)N	393622189	UHAVFCBAIKSILO-ZETCQYMHSA-N	197.238	-1.411	30	10	AAEE	
O=C1CN/C(=C2/NCC(=O)[N+]2=O)N1O	687808055	OQTSGKRLBNMOOR-AATRIKPKSA-N	199.146	-2.157	30	10	AAEE	
C#C[C@H](O)[C@H](N)CCS(C)(=O)=O	702305321	WPMPGCFMYNACAY-RQJHMYQMSA-N	191.252	-1.258	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H](CN)OC	718145681	YDRHEWRGFHLBFM-RNFRBKRXSA-N	186.211	-1.930	30	10	AAEE	
CNC[C-]1NN/C(=C2/C#CC#CN2)O1	885558979	BYLLGKGQLKLJAN-VQHVLOKHSA-N	189.198	-1.444	30	10	AAEE	
C[C@@H]1C[C@H]1/N=C1/C#C[C-](C(N)=O)NN1	885594006	VIRBIFCBXTVQOF-IYSWYEEDSA-N	191.214	-1.078	30	10	AAEE	
C[C@@H]1C[C@@H](N)CN1C(=O)[C-]1C#CON1	885758955	SLWOWJBPQXCGIS-RNFRBKRXSA-N	194.214	-1.038	30	10	AAEE	
C#C[C@H]1CCN1C(=O)[C@H](O)CN	1880598410	UMKWSHZVVUFRQL-NKWVEPMBSA-N	168.196	-1.460	30	10	AAEE	
C[C@H](C#N)CNC(=O)[C@H](N)CCO	1883267076	NMCFJGCCWFKONL-RNFRBKRXSA-N	185.227	-1.028	30	10	AAEE	
C=C(CO)CCNC(=O)[C@@H](N)CO	1883548675	WTUOJPLOJPRXDK-ZETCQYMHSA-N	188.227	-1.639	30	10	AAEE	
N#CC[C@H](O)CN1CC(O)(CO)C1	1884122783	SQFOSJOFMCAKDT-ZETCQYMHSA-N	186.211	-1.700	30	10	AAEE	
C#CCCNCc1n[nH]c(=N)n1N	1887070112	OAXDIRGFLPJVDG-UHFFFAOYSA-N	180.215	-1.483	30	10	AAEE	
N#CC1CN(C(=O)[C@]2(N)C[C@@H](O)C2)C1	1890287822	SQDCFFRLAHOQPV-OTSSQURYSA-N	195.222	-1.179	30	10	AAEE	
C=C(CO)CCNC(=O)c1nn[nH]n1	1893180518	QBCOKGZQELHZMS-UHFFFAOYSA-N	197.198	-1.132	30	10	AAEE	
C=C1COC[C@H]1NCC(=O)NC(N)=O	1918813054	AIGASDTUFGBHGR-ZCFIWIBFSA-N	199.210	-1.274	30	10	AAEE	
C[C@H](O)[C@](C)(O)C(=O)NCC#N	1923756519	SQQIFAINOVURJD-FSPLSTOPSA-N	172.184	-1.242	30	10	AAEE	
NCc1nc(C(=O)NO)n[nH]1	1923836169	USTMMYKOFNDAKC-UHFFFAOYSA-N	157.133	-1.618	30	10	AAEE	
CN(C)C(=NC[C@H](O)CO)N(C)C	1924604616	FLPVMYAPUAFBGG-ZETCQYMHSA-N	189.259	-1.181	30	10	AAEE	
C#CCOC[C@@H](N)C(N)=O	1927719358	HXPIEPMCIWDWGO-RXMQYKEDSA-N	142.158	-1.551	30	10	AAEE	
CN(O)C(=O)c1c(CN)nnn1C	1930451582	GSJUCFWVYJIRNY-UHFFFAOYSA-N	185.187	-1.265	30	10	AAEE	
C#C[C@@H](CO)NC(=O)CN(C)CCN	1932532048	UIPPPHLZIIKWNN-QMMMGPOBSA-N	199.254	-2.013	30	10	AAEE	
N[C@H]1COC[C@H]1COCC#CCO	1934396422	HRQZPYVEDYTDQM-BDAKNGLRSA-N	185.223	-1.028	30	10	AAEE	
C=C(C)C(=O)NC[C@@H](O)CN	1953328681	NWSXSVDUJHOTIF-LURJTMIESA-N	158.201	-1.002	30	10	AAEE	
N#CCNC(=O)C(=O)N[C@H]1CC[C@@H]1N	1957285789	QTDIPEUHUHQBSW-WDSKDSINSA-N	196.210	-1.768	30	10	AAEE	
C#CCN(CC(=O)NC(=O)NC)OC	2241802282	UAIVFHVNJNHZNZ-UHFFFAOYSA-N	199.210	-1.061	30	10	AAEE	
C=C[C@H](O)CN1CC(O)(CCO)C1	2241808472	LDMNOTXANCRWJT-QMMMGPOBSA-N	187.239	-1.038	30	10	AAEE	
CC#CC(=O)NCC(N)(CO)CO	2241809112	SPKLBHBKELAXHA-UHFFFAOYSA-N	186.211	-2.192	30	10	AAEE	
N#CCNS(=O)(=O)CC(=O)O	42276713	PHOSCBVLYKMASI-UHFFFAOYSA-N	178.169	-1.486	30	10	AAEE	
NC[C@H](O)c1nnc(C#CC(=O)O)o1	83342628	BWJIXOVYMSLHOQ-BYPYZUCNSA-N	197.150	-1.502	30	10	AAEE	
N#CCN(CC#N)C(=O)COCCN	86434185	KEUGMLBPTAMMCU-UHFFFAOYSA-N	196.210	-1.163	30	10	AAEE	
CC(=O)C1=CC(=O)C[C@@H](O)[C@H](CO)N1	100823498	OISIGIMXBVOALX-DTWKUNHWSA-N	199.206	-1.257	30	10	AAEE	endogenous,in-man
NNC(=N/O)/C(N)=N/O	104542772	TXGKCZBESMDLGZ-UHFFFAOYSA-N	133.111	-2.016	30	10	AAEE	
CC(=O)C(=O)[C@H](O)[C@@H](O)C=O	105583599	LZZXBAJUIKAHFT-UJURSFKZSA-N	160.125	-1.935	30	10	AAEE	
C[C@@H](S)[C@H](O)[C@H](O)[C@@H](O)C=O	116878292	JJMYAPICIXGTJF-DPYQTVNSSA-N	180.225	-1.414	30	10	AAEE	
N#CCSCC(=O)N[C@H]1CNC1=O	142510585	OLYXESNXYAOOEI-YFKPBYRVSA-N	199.235	-1.142	30	10	AAEE	
CO[C@H](C=O)[C@H](O)[C@@H](CO)OC	196459823	XMZCXDHDZDLJBC-QYNIQEEDSA-N	178.184	-1.432	30	10	AAEE	
[N-]=[N+]=NC[C@H](O)[C@H]1O[C@H]1[C@H](O)CO	216266713	ZRTPEJBYNGDIOF-KCDKBNATSA-N	189.171	-1.222	30	10	AAEE	
C#CCCCNC[C@@H](N)C(N)=O	229852095	UNSWDOKEUACLOP-SSDOTTSWSA-N	169.228	-1.198	30	10	AAEE	
Cc1c(C#N)c(=O)[nH]c(=O)n1O	238517608	QELXLSWMIYFXAK-UHFFFAOYSA-N	167.124	-1.046	30	10	AAEE	
NC(N)=NOC[C@H](N)[C@H](N)C(=O)O	238601518	BUNJBBARXBBXKJ-HRFVKAFMSA-N	191.191	-3.069	30	10	AAEE	
OC[C@@H]1O[C@H](C=NO)[C@H](O)[C@@H]1O	255985826	LOWIEQVCSWOMAE-DPYQTVNSSA-N	177.156	-2.072	30	10	AAEE	
OC[C@@H]1O[C@H](C=NO)[C@H](O)[C@H]1O	255985829	LOWIEQVCSWOMAE-VANKVMQKSA-N	177.156	-2.072	30	10	AAEE	
C=CCOC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O	308182941	DGXHOMGQTYEEQX-XAMCCFCMSA-N	190.195	-1.372	30	10	AAEE	
COC(=O)[C@@H](O)CN(CC#N)CC#N	389222944	OGYANJAXIBZOCN-ZETCQYMHSA-N	197.194	-1.131	30	10	AAEE	
C#C[C@@H](CO)NC1COC1	642870305	GOQCFSTZVSQAFY-LURJTMIESA-N	141.170	-1.031	30	10	AAEE	
COC(=O)[C@@H](CO)[N+](=O)[O-]	687756940	UBGAJCDTBPQUDM-GSVOUGTGSA-N	149.102	-1.203	30	10	AAEE	
CN(CC=O)C(=O)Cn1ccnn1	714629008	ZNZSONBKDOLMKE-UHFFFAOYSA-N	182.183	-1.065	30	10	AAEE	
C#CC[C@@H](CO)N1CC[C@H](N)C1=O	717781176	JEINOBMMEOORRA-YUMQZZPRSA-N	182.223	-1.070	30	10	AAEE	
C#CC[C@H](O)CNC(=N)N	717945865	UOUHWNSNCUGCJE-YFKPBYRVSA-N	141.174	-1.146	30	10	AAEE	
C[C@H]1NCC[C@@H]1N=C1NC(=O)C(=O)N1	722131320	ZZZBHXDLZDXEFZ-UHNVWZDZSA-N	196.210	-1.661	30	10	AAEE	
C[C-]1NC#CN1[C@@H](C)[C@@H](N)C(N)=O	885411778	UQLOMEBVNBERDC-CAHLUQPWSA-N	181.219	-1.480	30	10	AAEE	
CN1C#CN/C1=C1\NC#C[C-](CO)N1	885558184	XBLHSKOHTBXGKM-HJWRWDBZSA-N	189.198	-1.756	30	10	AAEE	
CN1C#CN[C-]1[C@@H](O)[C@H]1CNCCO1	885850132	LKMHYSAAEQDNLT-SFYZADRCSA-N	196.230	-1.721	30	10	AAEE	
N#CCS[C@@H]1NN[C@H]2NCNN21	953067817	PYTAQUKQBJDPSP-RFZPGFLSSA-N	186.244	-1.715	30	10	AAEE	
CON=CC(=O)Nn1cnnc1	1466429070	QCRHCHMRRCEBIN-UHFFFAOYSA-N	169.144	-1.020	30	10	AAEE	
C#CCO[C@@H](CN)C(N)=O	1879994135	SNWAJBGMXFMPNA-YFKPBYRVSA-N	142.158	-1.551	30	10	AAEE	
C#CCOCCNC(=N)NN	1880349060	SLQYNBXCLSFPFI-UHFFFAOYSA-N	156.189	-1.376	30	10	AAEE	
NC[C@]12CO[C@](C(=O)NO)(C1)C2	1881656005	NNOCJEXHVVKVNG-KNVOCYPGSA-N	172.184	-1.000	30	10	AAEE	
C=C[C@@H](CO)NC(=O)[C@H](CN)CO	1882801610	KDIIMCPNTPJVFT-RQJHMYQMSA-N	188.227	-1.783	30	10	AAEE	
C=C(CCN)CN=c1nnn(C)[nH]1	1883611577	OBHDWUMMVQAJJY-UHFFFAOYSA-N	182.231	-1.051	30	10	AAEE	
C#CCNCC(=O)N[C@@H](C=C)C(=O)O	1886053288	QYWHMYFDJAFMNE-ZETCQYMHSA-N	196.206	-1.035	30	10	AAEE	
N#C[C@@H]1CCN(C(=O)[C@H](CN)CO)C1	1887252557	MAACAUXJDDTFTC-JGVFFNPUSA-N	197.238	-1.074	30	10	AAEE	
C#C[C@H](CO)NC(=O)C1(N)CC(O)C1	1890286479	FFGYDRGMSWNRAS-SXJRXYEXSA-N	198.222	-2.051	30	10	AAEE	
C[C@@H](C#N)N1CC(O)(C(N)=O)C1	1915205608	DAIDGAPMZRWVSP-YFKPBYRVSA-N	169.184	-1.570	30	10	AAEE	
C#CCNC(=O)[C@@H]1CN=CN1	1923834608	WTPJEYRWLBIUSE-LURJTMIESA-N	151.169	-1.264	30	10	AAEE	
C#CC1CN(C(=O)[C@H]2C[C@H](O)CN2)C1	1930569901	PIRPXMBXDQNLMO-DTWKUNHWSA-N	194.234	-1.199	30	10	AAEE	
NC(=O)C1CN(C[C@@H]2CO2)C1	1953288137	WDSXMGSDWGHUFA-ZCFIWIBFSA-N	156.185	-1.198	30	10	AAEE	
OCC#CCN=c1[nH]nco1	1953303384	FGPREXOCGAVKNN-UHFFFAOYSA-N	153.141	-1.101	30	10	AAEE	
CCN(O)C(=O)C1(CO)CNC1	1953687475	CZKRDOJUKSZQNS-UHFFFAOYSA-N	174.200	-1.194	30	10	AAEE	
N#CCN[C@@H]1CCO[C@@H]1C(N)=O	1953743148	BVWAUFNFTMGHDP-RITPCOANSA-N	169.184	-1.258	30	10	AAEE	
CN=C(NN)N[C@H]1CN2CC[C@H]1C2	1954403757	DTMJRFBYNCZWNV-BQBZGAKWSA-N	183.259	-1.271	30	10	AAEE	
C#CCC(=O)N1C[C@@H](O)C[C@@H](O)C1	1954547873	PVYUGKBPCVSHPO-OCAPTIKFSA-N	183.207	-1.036	30	10	AAEE	
C=C[C@@H](C(=O)O)N1CC(O)(CN)C1	1954651389	LIVJOZMNIJFGDP-LURJTMIESA-N	186.211	-1.369	30	10	AAEE	
C=C1COC[C@@H]1NS(=O)(=O)NC	1962788997	DFJYLKMXLAXCHJ-LURJTMIESA-N	192.240	-1.005	30	10	AAEE	
C[C@@H](CO)C(=O)N1CCNC[C@@H]1C#N	2241244446	DYALQIBBIZCJNA-YUMQZZPRSA-N	197.238	-1.061	30	10	AAEE	
N#CCN(CC(N)=O)CC(N)=O	61806823	GOENMEJEIDYYMI-UHFFFAOYSA-N	170.172	-2.217	30	10	AAEE	
C[C@@H]1CO[C@H](CO)CN1/C(N)=N/O	88094903	VGEUUNWMRFFXEM-RITPCOANSA-N	189.215	-1.228	30	10	AAEE	
C#CC[C@H](NC(=O)NCCN)C(=O)O	127929010	XMGXFHQSZYEKBM-LURJTMIESA-N	199.210	-1.279	30	10	AAEE	
C=C[C@H](O)[C@@H](O)[C@@H](O)CN	142760551	PEKDXFIRUCNGGW-HCWXCVPCSA-N	147.174	-1.786	30	10	AAEE	
CC(=O)N[C@@H](C=O)[C@@H](O)CO	146878074	OTVWCQCGAPTVLW-WDSKDSINSA-N	161.157	-1.957	30	10	AAEE	
CO[C@H](C=O)[C@@H]1OC[C@@H](O)[C@H]1O	165541540	FBPJLXHKDJMMOY-GBNDHIKLSA-N	176.168	-1.679	30	10	AAEE	
C#CC(=O)NC[C@H]1COCCN1	236408013	TVJVJGIRWYTTES-ZETCQYMHSA-N	168.196	-1.276	30	10	AAEE	
C#CCNC(=O)CN(C)C[C@H](O)CN	379655203	JWKKOXGYVVFNRW-MRVPVSSYSA-N	199.254	-2.013	30	10	AAEE	
CN(/C(O)=C1/C#CN[N]1)C1CNC1	642835781	PFAVEALFAOFBEQ-UHFFFAOYSA-N	179.203	-1.299	30	10	AAEE	
O=C(O)C1=[N+]([O-])C(C(=O)O)=[N+]1[O-]	687727306	OERLOORDBNBXPA-UHFFFAOYSA-N	174.068	-2.013	30	10	AAEE	
NC(=O)N=C[C@H](C=O)[N+](=O)[O-]	687728436	DAPWLIXZHKERQA-GSVOUGTGSA-N	159.101	-1.020	30	10	AAEE	
CC/N=C/Nc1no[n+]([O-])c1C(N)=O	687807666	HEBYDGNRNIAJQQ-UHFFFAOYSA-N	199.170	-1.133	30	10	AAEE	
N#Cc1nnn([C@H]2COC[C@H]2O)c1N	713465461	XFBLEULRNGARPM-NTSWFWBYSA-N	195.182	-1.336	30	10	AAEE	
C#C[C@@H](CO)NCC1CNC1	718177942	JNCJYUXSLBSIMP-QMMMGPOBSA-N	154.213	-1.211	30	10	AAEE	
CC[n+]1[nH]cnc1C1=N[S+]=N[C@H]1N	725541459	ZUCBBTFFCQGAEF-RXMQYKEDSA-O	198.255	-1.014	30	10	AAEE	
C[C@@H](N[C@@H]1CCNC1=O)[C]1C#CNN1	885211146	KSWLGZPGDONILS-HTRCEHHLSA-N	193.230	-1.546	30	10	AAEE	
CN(C)C(=O)C[N+]1=C=C(CN)NN1	885429551	KJYOSZKWBYDUAL-UHFFFAOYSA-N	184.223	-2.378	30	10	AAEE	
O[C@@H]1C[C@@H](O)CN(C[C@H]2CO2)C1	1880966157	IGSFDYZHQZNLMU-PRJMDXOYSA-N	173.212	-1.187	30	10	AAEE	
C#CCCS(=O)(=O)NOCCO	1881150046	JMSLZPPJKGFLER-UHFFFAOYSA-N	193.224	-1.147	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H]1CONC1=O	1882538589	MTHVBBSTRLZDPW-UHNVWZDZSA-N	185.183	-1.954	30	10	AAEE	
CNC(=O)CN(C)C[C@@H](O)CC#N	1884121366	MFVAMTKYPXHHIH-ZETCQYMHSA-N	185.227	-1.061	30	10	AAEE	
C=C[C@@H](N)C(=O)N1CC[C@@H](C(N)=O)C1	1886068269	GMMAVYVXFPSOCP-RNFRBKRXSA-N	197.238	-1.167	30	10	AAEE	
Cc1nn[nH]c1CNC(=O)C#CCN	1886794868	YOFQRFXMGZRBCR-UHFFFAOYSA-N	193.210	-1.309	30	10	AAEE	
CC#CC(=O)[C@@H](O)[C@@H](CN)OC	1893587195	PATJRNPGAJRULC-HTQZYQBOSA-N	171.196	-1.087	30	10	AAEE	
CCn1nnc([C@@H](C#N)NCCO)n1	1894762258	UVPRUVYKHWYGHT-ZCFIWIBFSA-N	196.214	-1.160	30	10	AAEE	
O=C(CCc1nn[nH]n1)NO	1923812765	JPHYQWAQPYOJBH-UHFFFAOYSA-N	157.133	-1.362	30	10	AAEE	
CC#CC(=O)N[C@H]1CONC1=O	1929750505	RITBIILBFHBITO-YFKPBYRVSA-N	168.152	-1.444	30	10	AAEE	
CN(O)C(=O)[C@H]1[C@@H]2OCCN[C@@H]21	1929942203	MRCNAIOEHLFHFE-PBXRRBTRSA-N	172.184	-1.179	30	10	AAEE	
C#CCON[C@H]1COC[C@H]1N	1930127945	QGIRGVQWLHYZEY-RQJHMYQMSA-N	156.185	-1.133	30	10	AAEE	
O=C(O)C1(O)CN(CC#CCO)C1	1934376162	ADHMNMGSBMGRSX-UHFFFAOYSA-N	185.179	-1.887	30	10	AAEE	
CC#CCOC(=O)CNCC(N)=O	1954176977	YJINMLBNZULAHH-UHFFFAOYSA-N	184.195	-1.372	30	10	AAEE	
C#C[C@H]1CCN1C(=O)[C@H]1C[C@H](O)CN1	1956421095	OIXGWLZVJDAXHC-XHNCKOQMSA-N	194.234	-1.057	30	10	AAEE	
CC#C[C@H](NN)C1CS(=O)(=O)C1	2208992461	BPQNFKSRELRYCK-ZETCQYMHSA-N	188.252	-1.114	30	10	AAEE	
N=c1nc[nH]c(=NCC#CCCO)[nH]1	2209514309	MTMUXLRWXGQPLV-UHFFFAOYSA-N	193.210	-1.496	30	10	AAEE	
C#CC1(Oc2nnc(=N)[nH]n2)CNC1	2209561667	WZMGKAJFZRHXBT-UHFFFAOYSA-N	192.182	-1.967	30	10	AAEE	
O=C(NO)[C@H]1CCOCCN1	2241664687	UDHIWDWWTUUDRK-RXMQYKEDSA-N	160.173	-1.130	30	10	AAEE	
CN1CC[C@H](N/C(N)=N/O)C1	52834425	QWKMVCDEYRJDCP-YFKPBYRVSA-N	158.205	-1.016	30	10	AAEE	
C#CCNC(=O)c1n[nH]c(N)n1	55164458	KDRAARSXFMYECA-UHFFFAOYSA-N	165.156	-1.250	30	10	AAEE	
N/C(=N/O)N1CC[C@@H](O)C1	61714106	XPTMYSRXILANSI-SCSAIBSYSA-N	145.162	-1.243	30	10	AAEE	
CC(=O)NCCNCC/C(N)=N/O	70605583	VKBSZHBNJDYUET-UHFFFAOYSA-N	188.231	-1.151	30	10	AAEE	
C#CCNC(=O)[C@H](N)CC(=O)O	82961178	YJQCBGTUIUGRKA-RXMQYKEDSA-N	170.168	-1.462	30	10	AAEE	
C[C@@H](C/C(N)=N/O)NC[C@H](O)CO	85249686	XJFARVDZTQMREB-WDSKDSINSA-N	191.231	-1.546	30	10	AAEE	
COCC/N=C(\N)NC(N)=S	146893264	YDVQOPMXPKPQIF-UHFFFAOYSA-N	176.245	-1.219	30	10	AAEE	
C#C[C@H](C)N[C@H](CN)CC(N)=O	166589977	PJBHQRGIHJPZFJ-BQBZGAKWSA-N	169.228	-1.200	30	10	AAEE	
C#C[C@H](C)N[C@@H](CN)CC(N)=O	166590193	PJBHQRGIHJPZFJ-NKWVEPMBSA-N	169.228	-1.200	30	10	AAEE	
C#C[C@@H](O)[C@H](O)CO	238708723	AGZXVIPOGMXNMM-RFZPGFLSSA-N	116.116	-1.666	30	10	AAEE	
C#CC(=O)NCc1n[nH]c(=O)[nH]1	306439067	NOGWBOMYXMPABR-UHFFFAOYSA-N	166.140	-1.653	30	10	AAEE	
N/N=C(/N)NCCN1CC=CC1	307163597	ZKLIZXGKNDMHAG-UHFFFAOYSA-N	169.232	-1.364	30	10	AAEE	
N/N=C(\N)N1CC[C@H](O)[C@H](CO)C1	307422744	TZDFWZAPWRNGKV-WDSKDSINSA-N	188.231	-2.150	30	10	AAEE	
Cn1ncnc1C#CCNC(=O)CN	307640970	IAOOVZJBFOWTRX-UHFFFAOYSA-N	193.210	-1.759	30	10	AAEE	
O=C(CSCC(=O)NO)NO	307697655	GUSGXAIYFOOQOG-UHFFFAOYSA-N	180.185	-1.270	30	10	AAEE	
CN1C(=O)N=CC(=[N+]([O-])O)[C@H]1O	687757349	XWTVQXBKPBLELL-SCSAIBSYSA-N	173.128	-1.219	30	10	AAEE	
CCON[N+](=O)CC(N)=O	687759844	VKSJTPACPBYAKK-UHFFFAOYSA-O	148.142	-1.293	30	10	AAEE	
O=[N+]([O-])OC[C@H]1O[C@@H]1CO	687762916	OQXQIPGYZONCGP-QWWZWVQMSA-N	149.102	-1.046	30	10	AAEE	
C#C[C@H](C)OC(=O)[C@@H](O)CN	707136520	BNYUESZBKBDEQS-WDSKDSINSA-N	157.169	-1.129	30	10	AAEE	
N#C[C@@H]1C(=O)NC[C@H]1CO	710021882	YOMQDAWVOKVTGL-WHFBIAKZSA-N	140.142	-1.136	30	10	AAEE	
NCC#CC(=O)NC/C=C/CO	717486707	MSFJIZUWLSDPJV-OWOJBTEDSA-N	168.196	-1.387	30	10	AAEE	
O=C1C[C@@H](O)CN1CC#CCO	717489792	NBXHMXNXLKDUIP-SSDOTTSWSA-N	169.180	-1.425	30	10	AAEE	
C#C[C@H](CO)NC(=O)/C=C/C(=O)O	718133838	LIKMBJXMTPLCSF-FCJGRKLLSA-N	183.163	-1.263	30	10	AAEE	
O=C(NC[C@H]1C[C@@H](O)C1)[C]1C#CNN1	885212720	JYIPVOMHYUUBNF-KNVOCYPGSA-N	194.214	-1.526	30	10	AAEE	
O=C1NCCC[C@H]1NC[C-]1C#CON1	885753103	FQVGURCOSLIXHH-MRVPVSSYSA-N	194.214	-1.118	30	10	AAEE	
C[C@H](C#N)C(=O)N1CC(O)(C(N)=O)C1	1454392050	UWXOSVBARVSTDM-RXMQYKEDSA-N	197.194	-1.795	30	10	AAEE	
N#CCC1(O)CN(C[C@@H](O)CO)C1	1559780136	STUSYYXGLRIYNE-SSDOTTSWSA-N	186.211	-1.700	30	10	AAEE	
O=C(C[C@H]1CC(=O)N1)NCC#CCO	1639536852	LRTJWOIKNFOFBG-ZETCQYMHSA-N	196.206	-1.623	30	10	AAEE	
C#CCN(C)CCNS(=O)(=O)O	1880759413	WRTRLFZCZBHDNB-UHFFFAOYSA-N	192.240	-1.056	30	10	AAEE	
C=C[C@@H](N)C(=O)NC[C@@H](O)CF	1880954699	BOSRKUDJZHDWGF-NTSWFWBYSA-N	176.191	-1.054	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@H](CO)[C@@H](C)O	1882539629	ZRMKRWFTZZMLLD-DSYKOEDSSA-N	188.227	-1.642	30	10	AAEE	
C#C[C@@H]1CCN1C(=O)C(N)(CO)CO	1892585050	XHYFUAZCRBFTKW-SSDOTTSWSA-N	198.222	-2.097	30	10	AAEE	
COCC#C[C@H](O)[C@H](CN)OC	1893638284	AKNFBFQFERHGOQ-YUMQZZPRSA-N	173.212	-1.029	30	10	AAEE	
C#C[C@@H](N)[C@@](C)(O)c1ncnn1C	1920325662	LJYRPEQMKBNQMO-HTRCEHHLSA-N	180.211	-1.017	30	10	AAEE	
C#CCONC(=O)COCCO	1923807442	ZEABYOWEWGUYAS-UHFFFAOYSA-N	173.168	-1.324	30	10	AAEE	
Cn1nnc(C#CC2CNC2)n1	1930579514	XNPDFNJSVDMPTD-UHFFFAOYSA-N	163.184	-1.219	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H]1NC[C@H]2C[C@@H]21	1932698018	JDAPXQSHZSSECF-LURQLKTLSA-N	194.234	-1.295	30	10	AAEE	
O=C(O)C#CCNC(=O)C[C@@H]1CCN1	1956369429	IEWMHNSDWLSJLB-ZETCQYMHSA-N	196.206	-1.057	30	10	AAEE	
C#CCN(OC)C(=O)[C@H](N)C1COC1	2241789949	RRHJUVBGAZODAG-MRVPVSSYSA-N	198.222	-1.017	30	10	AAEE	
C[C@H](CC#N)NC(=O)[C@@H](N)CC(N)=O	50392219	QYYCCTCFPGTYRG-RITPCOANSA-N	198.226	-1.393	30	10	AAEE	
C=CCOC(=O)N[C@@H]1CNNC1=O	59726576	ISVZDVCYXIOMKX-RXMQYKEDSA-N	185.183	-1.098	30	10	AAEE	
C=CCNCC(=O)NCC(=O)N(C)C	82239276	VBIPHBAAYIEPRF-UHFFFAOYSA-N	199.254	-1.034	30	10	AAEE	
C[C@H](C/C(N)=N/O)NC(CO)CO	83695767	QXXDUAVALDWYOR-RXMQYKEDSA-N	191.231	-1.546	30	10	AAEE	
CO[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O	140782369	GQYKSISLCPUNJT-BDVNFPICSA-N	194.183	-2.725	30	10	AAEE	in-vitro
CS(=O)(=O)O[C@@H](CO)CCO	220485482	JFQMTVDSLDUOKU-RXMQYKEDSA-N	184.213	-1.294	30	10	AAEE	
N/N=C(\N)NCC(F)(F)CO	228669144	LLLBDPOZMLUKNP-UHFFFAOYSA-N	168.147	-1.608	30	10	AAEE	
CC#CC#CC#C[C@@H](O)[C@@H](O)CO	238018873	UOVOEWJCBOKVTL-ZJUUUORDSA-N	178.187	-1.269	30	10	AAEE	
N#C[C@@H]1NC[C@H](O)[C@@H](O)[C@@H]1O	238702842	KOTKTRIZKDUYEA-UNTFVMJOSA-N	158.157	-2.436	30	10	AAEE	
NC[C@H](O)CNCCS	238806047	FGWZFMXKVQXATI-YFKPBYRVSA-N	150.247	-1.175	30	10	AAEE	
C[C@@H](C(N)=O)N1CCNC[C@H]1C#N	252541048	DHQSHYYGIPBXBI-NKWVEPMBSA-N	182.227	-1.342	30	10	AAEE	
CN1C(=O)CN(C[C@@H](N)C#N)C1=O	261064210	NLADCAGGNJFXBT-YFKPBYRVSA-N	182.183	-1.269	30	10	AAEE	
ON=C1[C@H](O)[C@H](O)C(O)[C@@H](O)[C@H]1O	307435892	SLPWRXMLPDZTDX-HOWGCPQDSA-N	193.155	-3.365	30	10	AAEE	
C=CC[C@H](CO)N[C@@H]1CC(=O)NC1=O	321447713	NNPDBRPPJAVQND-RNFRBKRXSA-N	198.222	-1.072	30	10	AAEE	
C[C@H](O)CN=C1NCC(O)CN1	575498847	HQXDUWGDNADVHE-YFKPBYRVSA-N	173.216	-1.723	30	10	AAEE	
CC[N+]1=C=C(C(=O)[C@H](C)N)NN1	885299273	ZMLATFLVVOGFHW-YFKPBYRVSA-N	169.208	-1.489	30	10	AAEE	
C#CC[C@@H](N)C(=O)C1=C=NNN1C	885359487	FOESTVBAXRCEKF-ZCFIWIBFSA-N	178.195	-1.175	30	10	AAEE	
N=C=C1C#CNN[C-]1n1c#cnc1N	885493287	REAVDPHBAUNPRN-UHFFFAOYSA-N	185.170	-1.353	30	10	AAEE	
CN(O)C(=O)[C@@]1(O)CCNC[C@@H]1O	1877527856	YISGVEULTNOWMC-CAHLUQPWSA-N	190.199	-2.081	30	10	AAEE	
C#CC(=O)N1C[C@@H]2NC(=O)O[C@@H]2C1	1881802215	YMKHLBLCBRCTMC-NTSWFWBYSA-N	180.163	-1.061	30	10	AAEE	
C=C(CO)CN1C[C@H](O)C[C@@H]1CN	1882312788	BWMBRTDVXKGXLE-RKDXNWHRSA-N	186.255	-1.071	30	10	AAEE	
C[C@@H](C#N)CNC(=O)[C@@H](CN)CO	1882800564	FFHSGJTVLZWHLN-BQBZGAKWSA-N	185.227	-1.171	30	10	AAEE	
CC#CC(=O)N[C@@]1(CO)CCNC1	1883021315	PLXFWCPMWYJZPG-VIFPVBQESA-N	182.223	-1.150	30	10	AAEE	
N#CCC1CN(C(=O)[C@@H](CN)CO)C1	1887255064	XPWBFHCNRWWSPY-QMMMGPOBSA-N	197.238	-1.074	30	10	AAEE	
C#CCNC(=O)CNC(=O)C1COC1	1887678201	YEZRTJRGXRBVFQ-UHFFFAOYSA-N	196.206	-1.502	30	10	AAEE	
C#CCNC(=O)CCNCC(=N)NO	1887687353	NFYYVENDVXZDBU-UHFFFAOYSA-N	198.226	-1.328	30	10	AAEE	
C[C@@H](N)C#CC(=O)NCCCO	1889816992	QHDYVIAGKZXHOZ-SSDOTTSWSA-N	170.212	-1.164	30	10	AAEE	
C=C[C@H](O)CN1C[C@H]2C[C@H]1[C@H](O)[C@@H]2O	1891319655	BZZKDJRMHVBPDP-KBDSZGMXSA-N	199.250	-1.041	30	10	AAEE	
C=C(CO)CCN=C1NCC(O)CN1	1893186430	QAUUGXILNHGVEP-UHFFFAOYSA-N	199.254	-1.165	30	10	AAEE	
C=CCN[C@@]1(C(=O)O)COC[C@@H]1N	1893320995	LJAROLDTDQBBDB-XPUUQOCRSA-N	186.211	-1.057	30	10	AAEE	
C#CCCN(C)C[C@@H]1NC[C@H](O)[C@H]1O	1900224899	UKJFJNZCODAIPA-GUBZILKMSA-N	198.266	-1.365	30	10	AAEE	
N#CC[C@H](O)Cn1[nH]c(=N)ccc1=O	1903813863	NGWQIUIQLHJHIA-LURJTMIESA-N	194.194	-1.070	30	10	AAEE	
N#CC[C@H](O)CNC[C@H]1CCNC1=O	1904076888	LWICTIIQQYTRNE-SFYZADRCSA-N	197.238	-1.013	30	10	AAEE	
C#CCC(=O)NC1(C(=O)OC)CNC1	1913940862	BVBGUHZCMLPZPS-UHFFFAOYSA-N	196.206	-1.359	30	10	AAEE	
O=C(C[N+](=O)[O-])NO	1923188784	HLLJLVQFBAZQLB-UHFFFAOYSA-N	120.064	-1.232	30	10	AAEE	
N#CCCS(=O)(=O)NCCN	1925852497	UWGMWOXMNDETQL-UHFFFAOYSA-N	177.229	-1.222	30	10	AAEE	
N[C@@H]1COC[C@@H]1NCC#CCO	1930134553	MNLYVQBNYSLOLV-SFYZADRCSA-N	170.212	-1.702	30	10	AAEE	
CCOC[C@@H](N)C(=O)NOCC#N	1954318077	DIVDZSLKHGKVFT-ZCFIWIBFSA-N	187.199	-1.078	30	10	AAEE	
CCn1ncnc1CNC(=NC)NN	1956555447	HNINXUIIMMLIHF-UHFFFAOYSA-N	197.246	-1.163	30	10	AAEE	
C#CCN1CCN2C(=O)[C@@H](N)C[C@@H]2C1	1957068148	WUQFZMJTNPYLSF-BDAKNGLRSA-N	193.250	-1.137	30	10	AAEE	
COCC#C[C@@]1(O)COC[C@@H]1N	2209050274	QUVSQXBFJGVCBP-JGVFFNPUSA-N	171.196	-1.275	30	10	AAEE	
COCC#CC(=O)[C@@H](O)CCN	2209050372	XRTYTNQGYPTULO-QMMMGPOBSA-N	171.196	-1.085	30	10	AAEE	
C=C(C)C(=O)NCC(N)(CO)CO	2241811263	NLRNBWJLNXFMJO-UHFFFAOYSA-N	188.227	-1.639	30	10	AAEE	
CC[C@@H](NCC(N)=O)/C(N)=N/O	70604557	VRPDNSAZKSIJKN-SCSAIBSYSA-N	174.204	-1.414	30	10	AAEE	
N/C(=N/O)[C@@H]1CNCCN1	104582546	PZBMEPPGTXNVQF-BYPYZUCNSA-N	144.178	-1.706	30	10	AAEE	
N[C@H](CCO)[C@@H](O)C=O	104639405	GCXANOLBXSKLSS-UHNVWZDZSA-N	133.147	-1.744	30	10	AAEE	
CN/C(=N/N)NC[C@H](C)N(C)C	164681281	UZESBQTUQHSREC-LURJTMIESA-N	173.264	-1.025	30	10	AAEE	
N#C[C@@H]1CNN[C@@H]1N	202329121	CXXKHGKFINTQAK-DMTCNVIQSA-N	112.136	-1.481	30	10	AAEE	
OC[C@@H](O)[C@H](O)C/C=N/O	215499343	AIDWGPHOVBTWBY-KDNFLFBESA-N	149.146	-1.449	30	10	AAEE	
N[C@@H](CC/N=C/NNO)C(=O)O	221370711	SNTNJHUYMBBBNX-BYPYZUCNSA-N	176.176	-1.700	30	10	AAEE	
C/C=N/NC1=NS(=O)(=O)CCN1	238081509	DCTOLJGYPNYRIX-FARCUNLSSA-N	190.228	-1.129	30	10	AAEE	
OCC#C[C@@]1(O)CCNC1	238675239	ZDYDJEDKUXQJOB-SSDOTTSWSA-N	141.170	-1.294	30	10	AAEE	
O=C[C@@H]1O[C@H](O)[C@@](O)(CO)[C@@H]1O	238692070	DLAPTDSJPIWKIY-BGPJRJDNSA-N	178.140	-3.013	30	10	AAEE	
N#C[C@H]1NC(=O)C(=O)N2CCC[C@@H]12	260018359	HTSYTYUEOMNRDE-RITPCOANSA-N	179.179	-1.001	30	10	AAEE	
C[C@@H]1OCO[C@H]([C@@H](O)C=O)[C@H]1O	306276783	MOMGRDZPFCJYTE-ZTYPAOSTSA-N	176.168	-1.332	30	10	AAEE	
C#C[C@@H]1O[C@@H](CO)[C@H]1CO	306432332	SLJJWZZPHHLXKK-ACZMJKKPSA-N	142.154	-1.012	30	10	AAEE	
C#CCN1C[C@H](O)[C@@H](CO)C1	306466071	KHEPWULAZWEHRI-SFYZADRCSA-N	155.197	-1.095	30	10	AAEE	
COC(=O)/C=C/C1=CC(=O)[C@H](O)[C@@H]1O	306668165	JZIQIMLNWZYIHZ-ALCGYSGWSA-N	198.174	-1.054	30	10	AAEE	
CC(=O)O/N=C(\C#N)C(=O)NC(N)=O	307602888	XXBNOLMSOHSOQB-ONNFQVAWSA-N	198.138	-1.376	30	10	AAEE	
NC(=O)[C@H](CO)NC(=O)CCC=O	308404386	KRWVXSWATSPJHR-YFKPBYRVSA-N	188.183	-2.072	30	10	AAEE	
C=CC[C@H](CO)NC(=O)[C@H]1CC(=O)N1	613490433	XMDDXVSDTCUNCS-RNFRBKRXSA-N	198.222	-1.072	30	10	AAEE	
C#C[C@H](O)C1=C=[N+](C)NN1	642849336	NQKXDTQFQDUSQE-LURJTMIESA-N	138.150	-1.801	30	10	AAEE	
C=CCNC(C(N)=O)C(N)=O	695300419	ACFGTGJOVDODPA-UHFFFAOYSA-N	157.173	-1.899	30	10	AAEE	
CC[C@@H](C#N)NC(C(N)=O)C(N)=O	710067459	OQLHKBKZOUXPDM-BYPYZUCNSA-N	184.199	-1.783	30	10	AAEE	
C[C@@H](C=O)N1CC[C@@](O)(C(N)=O)C1	710702887	ZYJKPWNTVDNVCE-XPUUQOCRSA-N	186.211	-1.504	30	10	AAEE	
CNC(=O)NCC#CCO	717554202	TUSVFQJRQUKQSH-UHFFFAOYSA-N	142.158	-1.089	30	10	AAEE	
N[C@@H]1COC[C@@H]1C(=O)NCC#CCO	717566414	YUDSOGMZPWTUHQ-JGVFFNPUSA-N	198.222	-1.928	30	10	AAEE	
C#C[C@@H](CO)NCC(=O)NC	718159904	AJOHNFNRUKYSBY-LURJTMIESA-N	156.185	-1.684	30	10	AAEE	
C=CCC1(O)CN(C[C@@H](O)CO)C1	720915186	PWERXYAQNPUCMC-MRVPVSSYSA-N	187.239	-1.038	30	10	AAEE	
CO[C@H]1CN[C@@H]([C]2NC#CN2)C1	885195631	VXJJDUAPEKXAIK-RNFRBKRXSA-N	166.204	-1.036	30	10	AAEE	
NCC1=N[C-](OC2COC2)NC#C1	885389302	PNHYQHMMYPCOEV-UHFFFAOYSA-N	180.187	-1.187	30	10	AAEE	
N#CC1(NC(=O)CN2C#[N+]NN2)CC1	885590643	KGDBAZPPRPFABF-UHFFFAOYSA-O	193.190	-1.311	30	10	AAEE	
CN1N=C([C@@H](O)C2=C=NNC#C2)NN1	885590782	VKUGYFGDDQTVAH-LURJTMIESA-N	192.182	-2.309	30	10	AAEE	
CN1C#CN[C-]1CN1C[C@H](O)CC1=O	885754330	WHXYPHFDHSNYDR-SSDOTTSWSA-N	194.214	-1.478	30	10	AAEE	
CNC(=O)[C@H](C)N1NN=C=C1C(C)=O	885802891	XNBPXWPEJJGFGA-YFKPBYRVSA-N	196.210	-1.001	30	10	AAEE	
CN1N=C=C(C(=O)[C@@H]2COCCO2)N1	885841194	HBNVRFBONWRJAD-ZETCQYMHSA-N	197.194	-1.111	30	10	AAEE	
C[C@H](C(N)=O)N(C)C1=C(F)NC#CN1	885892258	VGRQQMFRYRYMAQ-RXMQYKEDSA-N	198.201	-1.001	30	10	AAEE	
C=CCONC(=O)[C@@H](O)CCN	1880979037	WWYHRCWMLBJMJR-LURJTMIESA-N	174.200	-1.070	30	10	AAEE	
C=C[C@H](O)COC1(C(N)=O)CNC1	1883331320	CYKDBABPUXUZDG-LURJTMIESA-N	186.211	-1.623	30	10	AAEE	
C=C[C@@H](O)CN[C@H](COC)C(N)=O	1883333969	STRMPXDDMRYINL-RNFRBKRXSA-N	188.227	-1.377	30	10	AAEE	
OCC#CCN1CC([C@H](O)CO)C1	1887182695	VPCYPFPLHHULKW-SECBINFHSA-N	185.223	-1.733	30	10	AAEE	
N#CCCS(=O)(=O)NCCON	1925862033	KVCPQBXJVPYJQP-UHFFFAOYSA-N	193.228	-1.290	30	10	AAEE	
N#CCONC[C@H](N)C(N)=O	1930364217	TVZJXVNJVTVJKZ-BYPYZUCNSA-N	158.161	-2.156	30	10	AAEE	
C#CC[C@@H](CO)NC(=O)[C@H](N)CO	1931764027	XUDLWBFXQDOSAN-NKWVEPMBSA-N	186.211	-2.194	30	10	AAEE	
NC1(C(=O)NO)COC1	1932899216	ZOGVEELQUYXRLL-UHFFFAOYSA-N	132.119	-1.781	30	10	AAEE	
OCC#CCN1CC[C@H](O)[C@H](CO)C1	1934385528	OLQUAFDBDTYVST-UWVGGRQHSA-N	199.250	-1.343	30	10	AAEE	
N[C@@H](CS)[C@@H](O)C(=O)O	1951976002	LBFHZXXLAVVNPP-STHAYSLISA-N	151.187	-1.311	30	10	AAEE	
C#CC#CCNC(=O)CO	1953173857	QKWJQAIWDHIPLJ-UHFFFAOYSA-N	137.138	-1.269	30	10	AAEE	
CNCCC(=O)N(O)CC(=O)O	1953586588	PXNGJQJEPJLOAM-UHFFFAOYSA-N	176.172	-1.102	30	10	AAEE	
CCN=C(NN)c1c[nH]c(=O)cn1	1953832074	SZYAHRCOKSZGIB-UHFFFAOYSA-N	181.199	-1.000	30	10	AAEE	
C#C[C@H]1CCN1CC(=O)NCCO	1954824899	HRSXRJRFQFFMKV-QMMMGPOBSA-N	182.223	-1.198	30	10	AAEE	
N#CCNC(=O)[C@]12CNC[C@@H]1COC2	1955582792	JFZXTRHYZDXHKP-APPZFPTMSA-N	195.222	-1.138	30	10	AAEE	
CS(=O)(=O)NCC=O	19780462	HMHQZWUZRCHGIZ-UHFFFAOYSA-N	137.160	-1.266	30	10	AAEE	
O=C(CO)[C@H](O)[C@@H](O)[C@@H](O)CS	34568465	CBBPSPHOJDWQMH-ZLUOBGJFSA-N	196.224	-2.440	30	10	AAEE	
O=C1C=C[C@@H](O)O[C@H]1O	38462362	VLVNDMDSUXOVRN-CRCLSJGQSA-N	130.099	-1.221	30	10	AAEE	
CN/C(=N/N)[C@H]1COCCO1	55305713	HPGAEMKFWOCEHY-RXMQYKEDSA-N	159.189	-1.107	30	10	AAEE	
C[C@@H](C#N)NC(CO)CO	83695561	PDQSKVAASCRCDG-YFKPBYRVSA-N	144.174	-1.159	30	10	AAEE	
N#C/N=C(\O)[C@H](N)CC(N)=O	86076174	CFOSKGHAAHRJCT-GSVOUGTGSA-N	156.145	-1.373	30	10	AAEE	
CCCN/C(=N\N)N[C@@H](C)C(N)=O	165052882	IXRPLHKVXJHBET-YFKPBYRVSA-N	187.247	-1.321	30	10	AAEE	
C#CCN1C[C@@H](N)C1=O	227620466	VFUKWPBWJDNPTB-RXMQYKEDSA-N	124.143	-1.211	30	10	AAEE	
C#CCC(=O)NCC(=O)NCC(=O)O	236419770	JPIMVAWAAYYUAC-UHFFFAOYSA-N	198.178	-1.673	30	10	AAEE	
CC(=O)N[C@@H](C#N)C(=O)NC(N)=O	238105988	XHGQHVRYTJACOK-BYPYZUCNSA-N	184.155	-1.790	30	10	AAEE	
N#C[C@H]1CC[C@@H]2C(=O)NCC(=O)N12	259692699	NFQOJVBJXXVFIC-PHDIDXHHSA-N	179.179	-1.001	30	10	AAEE	
N#C[C@H](N)CN1C(=O)C=CC1=O	261039319	HKRBQAOSJWYMCF-YFKPBYRVSA-N	165.152	-1.238	30	10	AAEE	
C/N=C(\NC)N[C@H]1COC[C@@H]1O	306255957	NETZUGDMVIKTNA-WDSKDSINSA-N	173.216	-1.459	30	10	AAEE	
NC(=N\O)/C(=N/O)NCC(=O)O	306340847	ZRSSWBFSKBZCCA-UHFFFAOYSA-N	176.132	-1.805	30	10	AAEE	
CO[C@@H]1COCC[C@@H]1N/C(N)=N/N	306379171	HQBHXLAAYIKZBF-NTSWFWBYSA-N	188.231	-1.432	30	10	AAEE	
C#CC(=O)NCCc1nnn[nH]1	306443953	QWKPQHSIGKNHCX-UHFFFAOYSA-N	165.156	-1.508	30	10	AAEE	
NC[C@H](O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1CO	308088218	YYSCHTAFNZTWTB-REQIZBSHSA-N	193.199	-3.213	30	10	AAEE	
NN=C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	379363336	GBNXMEVVZBZIAC-KAZBKCHUSA-N	194.187	-3.633	30	10	AAEE	
Cn1nnnc1C[C@H](C#N)C(=O)O	642863383	NRTWVIAWMRCVTB-SCSAIBSYSA-N	181.155	-1.023	30	10	AAEE	
C[N+]1=C=C(C#CC2(O)CC2)NN1	642865896	BZNXPUJGYXGDKP-UHFFFAOYSA-N	164.188	-1.267	30	10	AAEE	
OC[C@H]1C[C@@H](O)CN1C[C@@H]1CO1	698115122	DBAYTDMUWVCTHP-BWZBUEFSSA-N	173.212	-1.187	30	10	AAEE	
NCC#CC(=O)N1C[C@H](O)[C@H](O)C1	717443596	JZAQJBDGMPOPFU-KNVOCYPGSA-N	184.195	-2.488	30	10	AAEE	
C/N=C(/NN)N1CCCNC(=O)CC1	725608307	IHYQBKFWERRBHY-UHFFFAOYSA-N	199.258	-1.353	30	10	AAEE	
O=C(N=C1C#C[C](O)NN1)[C@@H]1CCN1	885210507	NLUYEPGNKWRAPE-YFKPBYRVSA-N	193.186	-1.753	30	10	AAEE	
C[C@H](C(N)=O)N1C#CN[C-]1CO	885308499	OEDAFJOYRKGXRF-RXMQYKEDSA-N	168.176	-1.834	30	10	AAEE	
C#C[C@H](C)NC(=O)C1=C=C(CN)ON1	885613837	BKSLEUXCIXXEJT-LURJTMIESA-N	193.206	-1.016	30	10	AAEE	
O=C1C#C/C(=C2/NNC(=S)O2)NN1	885799516	FEVFFGJTMAMOAX-HWKANZROSA-N	196.191	-1.797	30	10	AAEE	
CN1C#CN[C-](N(C)C/C=N/O)C1=O	885802811	PIRPOFXOFAXCLG-ONNFQVAWSA-N	195.202	-1.152	30	10	AAEE	
C[C@@H]1CN(C(=O)[C@@H](O)C=O)CCN1	1866358723	MQFVQIDGARFIEZ-RQJHMYQMSA-N	186.211	-1.634	30	10	AAEE	
C#CCCNC(=O)[C@@H]1NC[C@@H](O)[C@H]1O	1877832917	NVNGRGYJWAACSE-BWZBUEFSSA-N	198.222	-2.181	30	10	AAEE	
CN(O)C(=O)[C@@H]1NC[C@@H](O)[C@@H]1O	1881524821	PEIZYBSCBRWROT-WDCZJNDASA-N	176.172	-2.472	30	10	AAEE	
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C#CCN1CC[C@@H](NC(=O)CNO)C1	1903235759	AYPLELBIYYOEPF-MRVPVSSYSA-N	197.238	-1.211	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@H](C)ON)C1	1917114257	NEPSJKSNTQXLTL-LURJTMIESA-N	184.195	-1.528	30	10	AAEE	
C#CC(=O)N[C@H]1CN(C)C[C@@H]1O	1928753203	NIEHVXDQBGQVDQ-BQBZGAKWSA-N	168.196	-1.589	30	10	AAEE	
CCN=C(NN)NC1(C(=O)NC)CC1	1955421946	OFNDEANOHPQTQG-UHFFFAOYSA-N	199.258	-1.306	30	10	AAEE	
C#C[C@@H](OCC(=O)O)c1nnn(C)n1	2242314108	HCWJRBKJXUVXKC-RXMQYKEDSA-N	196.166	-1.014	30	10	AAEE	
O=C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	4096062	LABWFKZNXLWHGQ-PHYPRBDBSA-N	178.140	-3.015	30	10	AAEE	in-vitro
C#CC(=O)NCCO	35608832	QVIGWJUGOLFOCX-UHFFFAOYSA-N	113.116	-1.272	30	10	AAEE	
N/N=C(/N)NCc1cn[nH]c1	82955562	APFXUDPAHWPKHU-UHFFFAOYSA-N	154.177	-1.312	30	10	AAEE	
COC(=O)[C@@H](C#N)C(N)=O	104569330	NYJBWVBIGMLIEL-VKHMYHEASA-N	142.114	-1.216	30	10	AAEE	
N#C[C@H](N)CN1CCC(=O)OCC1=O	261055092	KOOBEQGQTMFUCY-LURJTMIESA-N	197.194	-1.387	30	10	AAEE	
C#CC#C[C@H](O)CO	306480165	HTSJRSMYNQESNY-LURJTMIESA-N	110.112	-1.024	30	10	AAEE	
N/N=C(/N)NCCc1cnccn1	306862332	GFFIWZWAYMESBD-UHFFFAOYSA-N	180.215	-1.203	30	10	AAEE	
N#C[C@H]1CN2CCN1C[C@H]2C(=O)O	307130502	RLETVEQHKLCFCQ-BQBZGAKWSA-N	181.195	-1.037	30	10	AAEE	
NN=CC1C(=O)NC(=S)NC1=O	394741166	ZBVYPKFZFPMQQP-UHFFFAOYSA-N	186.196	-1.922	30	10	AAEE	
C#CC(=O)N1CCOC[C@@H]1C(=O)NC	606269791	PJRWNGBVDFZHOB-SSDOTTSWSA-N	196.206	-1.407	30	10	AAEE	
C#CC(=O)NC[C@@]1(O)CCNC1	687710437	ZEIBCGPIMWQIDX-MRVPVSSYSA-N	168.196	-1.540	30	10	AAEE	
C#C[C@@H](CO)NCc1cnn(C)n1	718122765	ITBRDHFRCZMEKH-ZETCQYMHSA-N	180.211	-1.101	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H]1C[C@H](O)CN1	718149883	IZIVOIVOXDVFPG-GJMOJQLCSA-N	198.222	-2.181	30	10	AAEE	
O[C@@H]1COC[C@@H]1NC[C]1C#CNN1	885202228	UMMWSTCSTXEEPT-JGVFFNPUSA-N	182.203	-2.064	30	10	AAEE	
O=C(NC[C]1C#CNN1)[C@H]1CCCN1	885211048	NDJIPPKESHAJRU-MRVPVSSYSA-N	193.230	-1.545	30	10	AAEE	
CN1NN/C(=C2\C#CC(F)=C=C2N)N1	885611726	SSHSTLVROASSTD-VURMDHGXSA-N	193.185	-1.031	30	10	AAEE	
COC1CN(C2=N[C-](CN)NC#C2)C1	885687793	ZGXMNMFTZHURLG-UHFFFAOYSA-N	193.230	-1.272	30	10	AAEE	
CN1C#CN[C-]1N1CCOC[C@H](N)C1	885815509	NOUVAHAJZWEINC-MRVPVSSYSA-N	195.246	-1.454	30	10	AAEE	
C#CCNCC(=O)N1C[C@H](O)[C@@H]1C	1882463212	WCYCIUKBVDROLF-YUMQZZPRSA-N	182.223	-1.199	30	10	AAEE	
C=C(CN)CN1CC[C@@H](O)[C@H](O)C1	1882908494	YIVBNCSBZIRIQL-RKDXNWHRSA-N	186.255	-1.071	30	10	AAEE	
CN1C[C@H](O)[C@@H](N2CC(=NO)C2)C1	1883372674	PNQLOIUQUPITTE-YUMQZZPRSA-N	185.227	-1.193	30	10	AAEE	
C=CCNC(=O)[C@@H]1NC[C@H](O)[C@@H]1O	1883967334	OXWVASKNRJTGPG-XVMARJQXSA-N	186.211	-2.018	30	10	AAEE	
CN=C(NC)NCC1CN(C(N)=O)C1	1885617932	CAOBIGOBWZRNJP-UHFFFAOYSA-N	199.258	-1.208	30	10	AAEE	
CN1C[C@@H]2C[C@H](C1)N2C(=O)C#CCN	1887162955	LAEYPVFJERJZOA-DTORHVGOSA-N	193.250	-1.137	30	10	AAEE	
N#CC1(F)CN(C[C@H](O)C(=O)O)C1	1888376156	CWXIBPKNLUIHKF-YFKPBYRVSA-N	188.158	-1.021	30	10	AAEE	
C[C@@H](N)C#CC(=O)NCCCC(N)=O	1889815704	BNUFWRZXDPGNOP-SSDOTTSWSA-N	197.238	-1.281	30	10	AAEE	
C#CC1(O)CN(C[C@](C)(O)CN)C1	1917120575	NQHQWVBQUQEBGQ-MRVPVSSYSA-N	184.239	-1.624	30	10	AAEE	
C#C[C@H](CO)NC(=N)N1CCOCC1	1920793624	HVMOPHABBBJQBX-MRVPVSSYSA-N	197.238	-1.163	30	10	AAEE	
C#C[C@H](C)N(C)C(=O)[C@H](N)CC(N)=O	1956994841	HPMFPTVUPABGHZ-NKWVEPMBSA-N	197.238	-1.331	30	10	AAEE	
C#CCN(CC(=O)O)C[C@@H](N)CO	2241785779	AKFJQGXGQMYRKC-SSDOTTSWSA-N	186.211	-1.674	30	10	AAEE	
C#CC(=O)N1CC[C@@H]1[C@@H](O)CO	2241831164	QEUKJUGWQIGYDO-RQJHMYQMSA-N	169.180	-1.426	30	10	AAEE	
C#CC(CO)(CO)N[C@@H](C)[C@H]1CCN1	2242288205	GISCMROTCQOWIO-DTWKUNHWSA-N	198.266	-1.317	30	10	AAEE	
OC[C@H]1O/C(=N\O)[C@H](O)[C@@H](O)[C@@H]1O	5131866	PJCCUACQELNHMX-YPCNXFFRSA-N	193.155	-2.752	30	10	AAEE	
C[C@H](O)[C@](O)(C=O)[C@@H](O)C=O	33914485	NMHIUKCEPXGTRP-HCWXCVPCSA-N	162.141	-2.143	30	10	AAEE	in-vitro
COC(=O)C1=C(N)N(C)CC1=O	38973274	GWIWQRTZBSTKEL-UHFFFAOYSA-N	170.168	-1.156	30	10	AAEE	
C[C@@H](NCC/C(N)=N/O)C(N)=O	70605611	ATKSLMPWIVDRSL-SCSAIBSYSA-N	174.204	-1.414	30	10	AAEE	
CN1CCO[C@H](CN/C(N)=N/N)C1	85791118	IYVNSTDJLODHQT-ZCFIWIBFSA-N	187.247	-1.905	30	10	AAEE	
N/C(CCNC(=O)c1cnn[nH]1)=N/O	87601874	RXSUXVPXGIIGOK-UHFFFAOYSA-N	198.186	-1.329	30	10	AAEE	
CN(/C(N)=N/N)[C@H]1CCOC1	160543015	IYHGCTIRANZWKX-YFKPBYRVSA-N	158.205	-1.105	30	10	AAEE	
CN/C(=N/N)NCC(=O)NC(C)C	164650208	ZRJSSSVAHCHSQG-UHFFFAOYSA-N	187.247	-1.450	30	10	AAEE	
N/C(CCCNS(N)(=O)=O)=N\O	167556516	FJRLLVQXWFPJFX-UHFFFAOYSA-N	196.232	-1.694	30	10	AAEE	
CC(=O)NC[C@@](C)(O)[C@H](C#N)C(N)=O	238096876	FOLGNWHGYIBTKO-HTRCEHHLSA-N	199.210	-1.501	30	10	AAEE	
C=C[C@H](O)[C@@H]1NC[C@H](O)[C@H](O)[C@@H]1O	306398170	LYJPORADZVAIRW-DMHSOCPYSA-N	189.211	-2.412	30	10	AAEE	
C/N=C(\NC)NN1CCN(C)CC1	306815339	BWNXIERAXGISLO-UHFFFAOYSA-N	185.275	-1.056	30	10	AAEE	
CO[C@H](O[C@@H](C=O)CO)[C@H](O)C=O	308114861	STOVDCYPCVBWCX-RRKCRQDMSA-N	192.167	-1.905	30	10	AAEE	
C=CCO[C@H](CO)[C@@H](O)[C@H](O)CO	388216069	YXOMSGOJVAGDKN-PRJMDXOYSA-N	192.211	-1.736	30	10	AAEE	
N[C@H]1NN[C@@H](S)N1	585665148	ZFKAZUCRVMQKKB-NCGGTJAESA-N	120.181	-1.861	30	10	AAEE	
CN(CCN)[C@@H]1CCN2C#CN[C-]12	642819836	CMBMEQNVWIVOKG-MRVPVSSYSA-N	179.247	-1.038	30	10	AAEE	
C#CCCN(C)C(=O)[C@H](N)CC(N)=O	704423433	QSKMDMSQLYLLLX-SSDOTTSWSA-N	197.238	-1.329	30	10	AAEE	
N[C@H]1COC[C@@H]1C(=O)NCC#CCO	717566416	YUDSOGMZPWTUHQ-YUMQZZPRSA-N	198.222	-1.928	30	10	AAEE	
C#C[C@@H](CO)N[C@H]1CCN(C)C1=O	718165665	UNVRMPHBDZMSMH-YUMQZZPRSA-N	182.223	-1.199	30	10	AAEE	
O=C[C@@H]1CCN(C[C@H](O)CO)C1	719103388	LVAGVBHOHIONDJ-SFYZADRCSA-N	173.212	-1.140	30	10	AAEE	
N#CCN1NN=C=C1N	885219574	OYBJPJBYPFRKBI-UHFFFAOYSA-N	123.119	-1.285	30	10	AAEE	
COC(=O)C(=O)[C-]1NC#CN1C	885296785	FCZBIJXPPVZPFU-UHFFFAOYSA-N	167.144	-1.329	30	10	AAEE	
C#C[C@@H](C)NC(=O)C1=C=C(CN)ON1	885613838	BKSLEUXCIXXEJT-ZCFIWIBFSA-N	193.206	-1.016	30	10	AAEE	
CN1C#CN[C-]1C(=O)[C@@H]1COCCN1	885754060	BNJZLFYSXJJCME-ZETCQYMHSA-N	194.214	-1.513	30	10	AAEE	
C=C(CO)C(=O)NCc1cnn(C)n1	1324672392	MONNWSSKRVXPPN-UHFFFAOYSA-N	196.210	-1.020	30	10	AAEE	
C#CCNC(=O)CC[C@H](N)C(O)O	1865960480	YTSKQYHOVSOOTL-LURJTMIESA-N	186.211	-1.846	30	10	AAEE	
C[C@H](C#N)C(=O)N[C@@H]1COC[C@H]1N	1878149168	SRJQJXWFVFGPAQ-FSDSQADBSA-N	183.211	-1.012	30	10	AAEE	
C#CCNC(=O)[C@H](O)CN	1880009413	RBDUFMSQCBLVCM-RXMQYKEDSA-N	142.158	-1.945	30	10	AAEE	
C#CC1(OC(=O)CNO)COC1	1880676440	WASKWBXXRMUQOU-UHFFFAOYSA-N	171.152	-1.089	30	10	AAEE	
NCC#CC(=O)N1C[C@@H]2COC[C@@H]21	1882699371	RXYUSJODLWQTAN-SFYZADRCSA-N	180.207	-1.194	30	10	AAEE	
C[C@H](C=O)N1C[C@H](O)[C@@H](O)[C@H]1CF	1884160045	FIDDOTVIMVJCBD-NGJRWZKOSA-N	191.202	-1.051	30	10	AAEE	
C#CC1(OC(=O)[C@H](N)COC)COC1	1884800437	KLVRIQDVDKDYPJ-SSDOTTSWSA-N	199.206	-1.095	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@@H]1CN(C)C[C@H]1O	1886052444	IOAGWBNCBICPIQ-XLPZGREQSA-N	199.254	-1.709	30	10	AAEE	
C#C[C@@H](O)[C@H](N)CS(C)(=O)=O	1886387684	PKDIGCPNTZUZBH-PHDIDXHHSA-N	177.225	-1.648	30	10	AAEE	
C#CCN(C)C1CN(C(=O)CNC)C1	1888663612	AWIKRAXGPSKIEP-UHFFFAOYSA-N	195.266	-1.018	30	10	AAEE	
C[C@H](O)[C@H]1CNC(=NCCO)N1	1923843410	JISKBIMABKGAAN-NTSWFWBYSA-N	173.216	-1.723	30	10	AAEE	
C#CC(=O)NOCCN	1928535986	CXXLKZZOGJNBBX-UHFFFAOYSA-N	128.131	-1.374	30	10	AAEE	
NCCN1CCN(CC#CCO)CC1	1934373667	MDPBWFPQPRGHTQ-UHFFFAOYSA-N	197.282	-1.442	30	10	AAEE	
O=C1NC(=N[C@@H]2C=CCNC2)NC1=O	1956289858	JSNGZPXUILNOGD-RXMQYKEDSA-N	194.194	-1.884	30	10	AAEE	
C=C(CO)CN(C)[C@H]1CC(=O)NC1=O	1956859435	WMGAZRJOHSGROW-ZETCQYMHSA-N	198.222	-1.118	30	10	AAEE	
C[C@@H](N)CCNC(=O)C(=O)NCC#N	1957287981	KIKGOYQVUWAESQ-ZCFIWIBFSA-N	198.226	-1.520	30	10	AAEE	
C#CC1(NC(=O)[C@@H]2C[C@@H](O)CN2)CC1	2241867053	CLQAOMUZDNTEDX-SFYZADRCSA-N	194.234	-1.009	30	10	AAEE	
N[C@@H](Cc1c[nH]cn1)C(=O)NO	2028455	PPWCINXVCQTKJR-YFKPBYRVSA-N	170.172	-1.215	30	10	AAEE	
OC[C@H]1O[C@H](S)[C@@H](O)[C@@H](O)[C@@H]1O	12503969	JUSMHIGDXPKSID-RWOPYEJCSA-N	196.224	-2.284	30	10	AAEE	in-vitro
N[C@H]1C(=O)N[C@@H]1S	104650403	AEHXBAQKRFYEGO-BIZFKFMOSA-N	118.161	-1.301	30	10	AAEE	
N#CCSc1nncc(=O)n1N	108521141	BBNQWXXEEROLQM-UHFFFAOYSA-N	183.196	-1.032	30	10	AAEE	
CCN/C(=N\N)N[C@H](C)C(N)=O	165052752	WTTZNKUEOCRGPU-SCSAIBSYSA-N	173.220	-1.711	30	10	AAEE	
COC[C@H](O)[C@H](O)[C@@H](O)[C@@H](N)C=O	238380926	SDQXPJMIFBJUIS-AXMZGBSTSA-N	193.199	-2.758	30	10	AAEE	
N=C(N)NC(=N)NCCS	238578726	WPQHIKOHPUWNSW-UHFFFAOYSA-N	161.234	-1.076	30	10	AAEE	
N[C@H]1COS(=O)(=O)C1	238637517	UPQLPPZMWCBFOH-VKHMYHEASA-N	137.160	-1.326	30	10	AAEE	
N#CCn1nnnc1CO	261106445	FYAOTQGQXAAVKS-UHFFFAOYSA-N	139.118	-1.311	30	10	AAEE	
N#CCC(=O)N1CC[C@@](O)(CO)C1	306178336	RWCQBLAPBZSJLY-QMMMGPOBSA-N	184.195	-1.144	30	10	AAEE	
N/C(=N\O)N[C@@H]1COC[C@@H]1O	306499393	JKKZXAUNZGAOMY-DMTCNVIQSA-N	161.161	-1.960	30	10	AAEE	
COC(=O)/C=C1/NC[C@H](C=O)OC1=O	306713040	ZTAJEQRVDHXCNC-OVPLYUBASA-N	199.162	-1.243	30	10	AAEE	
C=C[C@@H]1O[C@H](O)[C@H](O)[C@@H]1O	307281699	GJPUCOLNMLLFPH-KCDKBNATSA-N	146.142	-1.389	30	10	AAEE	
C=C(CN)CN1CCNS1(=O)=O	307596127	LOIMEOZRILSTOG-UHFFFAOYSA-N	191.256	-1.349	30	10	AAEE	
O=C1N[C-](/C=N/O)C#CN1CCO	642843620	PELAYOFXNVAZGW-VMPITWQZSA-N	182.159	-1.043	30	10	AAEE	
C[C]1N=C(C2=C=C(N)NN2)C#CN1	642869374	NOBHQWDCVRXEIG-UHFFFAOYSA-N	174.187	-1.108	30	10	AAEE	
NCC#CC(=O)N[C@@H]1CCC(=O)NC1	717497870	KZSVXCMHBQEZJW-SSDOTTSWSA-N	195.222	-1.657	30	10	AAEE	
C#C[C@H](CO)NC(=O)CN	718142100	VXPGOIJYJIKUJX-RXMQYKEDSA-N	142.158	-1.945	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H](CN)OC	718145682	YDRHEWRGFHLBFM-RQJHMYQMSA-N	186.211	-1.930	30	10	AAEE	
C#C[C@@H](CO)N1C[C@H](N)C1=O	718204906	UUVIPCSDEIIVRJ-WDSKDSINSA-N	154.169	-1.850	30	10	AAEE	
O=C1CC[C@H](NC[C]2NC#CN2)CN1	885211206	YZWLYHLMUSECBS-ZETCQYMHSA-N	193.230	-1.545	30	10	AAEE	
N[C@H](C[C]1NC#CN1)[C@H]1COCCO1	885216938	SAQYJNJDYGHZPJ-HTQZYQBOSA-N	196.230	-1.280	30	10	AAEE	
N=C=C1NC#CN1[C@H]1COC[C@H]1O	885365633	BFUSFTBXFXUTSG-NKWVEPMBSA-N	179.179	-1.340	30	10	AAEE	
CN1NNN=C1[C@@H](O)C1=C=NNC#C1	885590613	HUADQVBTSIBQLQ-LURJTMIESA-N	192.182	-2.309	30	10	AAEE	
CN1C#CN[C-]1CN1C[C@@H](O)CC1=O	885754331	WHXYPHFDHSNYDR-ZETCQYMHSA-N	194.214	-1.478	30	10	AAEE	
COC(=O)[C@@H](C)NC(=O)[C@H](O)C=O	1866091756	JBSDJLXXXXBBFM-RFZPGFLSSA-N	189.167	-1.776	30	10	AAEE	
C[C@@H](CC#N)NC(=O)[C@H](O)CN	1880590745	MHQSAAGMVPOGOJ-NTSWFWBYSA-N	171.200	-1.276	30	10	AAEE	
N=[S@@](=O)(CC#CCO)CC(N)=O	1881268499	FTPZBYVIAWZTLO-GFCCVEGCSA-N	190.224	-1.486	30	10	AAEE	
C#CCOCC(=O)N[C@H]1CNOC1	1882745679	ZPNPKTBAHJDVPR-ZETCQYMHSA-N	184.195	-1.344	30	10	AAEE	
C#CC1(OC(=O)[C@@](C)(O)CN)COC1	1884801550	SYSUFZMWEGBDSG-QMMMGPOBSA-N	199.206	-1.359	30	10	AAEE	
N#CC1(F)CN(C(=O)C2(N)COC2)C1	1888381883	ORUTVVWLPUHRSQ-UHFFFAOYSA-N	199.185	-1.212	30	10	AAEE	
C#C[C@@H](C)N[C@]1(C(=O)O)COC[C@@H]1N	1893343524	FLSOAVMOGLIVCG-BKPPORCPSA-N	198.222	-1.221	30	10	AAEE	
C[C@H]1C[C@@H](C(=O)NCC#CCO)N1	1912872688	RXLRSWYMIKQOCX-YUMQZZPRSA-N	182.223	-1.151	30	10	AAEE	
Cc1c(C#CC2(O)CNC2)nnn1C	1930779262	LNWZJDFWZICCLW-UHFFFAOYSA-N	192.222	-1.191	30	10	AAEE	
C#CCCNC(=O)[C@@H](N)CO	1931763096	IHBHNWYPKKXZHB-LURJTMIESA-N	156.185	-1.555	30	10	AAEE	
C=C(CN[C@@H]1CC(=O)NC1=O)C(=O)O	1932169746	YZOCFKAJKAOBIS-RXMQYKEDSA-N	198.178	-1.368	30	10	AAEE	
N#CC1CN(C(=O)[C@@H](N)CC(N)=O)C1	1956215573	ZOMIMJVVOJPCLP-LURJTMIESA-N	196.210	-1.829	30	10	AAEE	
C#CC[C@@H](O)CNC[C@@H]1COCCN1	1956991118	WLXSORRUJPKTTL-NXEZZACHSA-N	198.266	-1.051	30	10	AAEE	
N#CCONC(=O)CN[C@H]1CCOC1	2242085385	OUTKVFOBUFJUAX-ZETCQYMHSA-N	199.210	-1.064	30	10	AAEE	
C#CC(CO)(CO)N[C@@H]1CC[C@H]1CO	2242288038	CREXCPYRQRVHOF-DTWKUNHWSA-N	199.250	-1.297	30	10	AAEE	
C#CC(CO)(CO)N[C@@H]1CC[C@@H]1CO	2242288040	CREXCPYRQRVHOF-RKDXNWHRSA-N	199.250	-1.297	30	10	AAEE	
C[C@H](NC(N)=O)C(=O)N(C)O	2242401387	KBXOGPXKNSEEQY-VKHMYHEASA-N	161.161	-1.109	30	10	AAEE	
C#CC(=O)N1CC[C@@H](C(=O)O)[C@@H](O)C1	2242456747	WYFHNYLPRIRPNC-RQJHMYQMSA-N	197.190	-1.086	30	10	AAEE	
O=C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	4096061	LABWFKZNXLWHGQ-FPRJBGLDSA-N	178.140	-3.015	30	10	AAEE	in-vitro
NNC(=NCCC(=O)O)NN	28245125	PLCWUGVOZVCBPA-UHFFFAOYSA-N	161.165	-2.256	30	10	AAEE	
C#CCNC(=O)CN1CC[C@@H](O)C1	61709088	YUMFJVNSYOZXDR-MRVPVSSYSA-N	182.223	-1.198	30	10	AAEE	
C#CC(=O)N1CCOC[C@@H]1C(=O)O	83875349	MKWOHVJLXLZENE-ZCFIWIBFSA-N	183.163	-1.068	30	10	AAEE	
C#CCN[C@H](CN)C(=O)O	84180421	ZTBWYSXCOJQKST-RXMQYKEDSA-N	142.158	-1.379	30	10	AAEE	
C[C@@H]1CNC(=O)C(=O)N1CCC=O	108336705	ZOLPFSMNKNWIJH-ZCFIWIBFSA-N	184.195	-1.078	30	10	AAEE	
N#CCNC(=O)Cn1cnc(CN)n1	162980655	JPXFUZJXUHNTAA-UHFFFAOYSA-N	194.198	-1.623	30	10	AAEE	
CCCN/C(=N/N)N1CCNC(=O)C1	164963362	XFKMFMODMYTZQI-UHFFFAOYSA-N	199.258	-1.353	30	10	AAEE	
COC[C@@H](C=O)O[C@@H](C=O)CO	238382102	ZZISHTOSADPNQV-NKWVEPMBSA-N	176.168	-1.223	30	10	AAEE	
O/N=C1\CO[C@H]2O[C@H]1[C@@H](O)[C@@H]2O	306370160	CASBLKIZSYAREY-HTRGSFQGSA-N	175.140	-1.707	30	10	AAEE	
CC(=O)N1CCOC[C@@H]1C(=O)NO	307751490	OFHPRFWTMOFVQN-ZCFIWIBFSA-N	188.183	-1.261	30	10	AAEE	
C#C[C@H](COC)NC(=O)C(=O)NC	379397289	MYORILFCOPDEQD-ZCFIWIBFSA-N	184.195	-1.503	30	10	AAEE	
CC(=O)C(=NO)C(N)=O	393569890	UKYBHEPQCODSCP-UHFFFAOYSA-N	130.103	-1.109	30	10	AAEE	
C#CC(=O)NC[C@@H]1CN2CCN1CC2	606266248	DZHWCSHKRHTYTQ-SECBINFHSA-N	193.250	-1.264	30	10	AAEE	
C=C[C@H](O)C(=O)N1CC(O)(CO)C1	615435253	YRPHCKOLOFXWSQ-LURJTMIESA-N	187.195	-1.901	30	10	AAEE	
CN1C#C[C-]([C@@H](O)CN2CCC2)N1	642840868	ODZBFTKRYPBTRQ-VIFPVBQESA-N	180.231	-1.004	30	10	AAEE	
C=C[C@H](N[C@@H](C)[C@H](O)CO)C(=O)O	698900594	QTOGDMFZYMSYTF-LYFYHCNISA-N	189.211	-1.043	30	10	AAEE	
NCC#CC(=O)NC/C=C\C(=O)O	717556398	LEPZPQYIWIFVSF-RQOWECAXSA-N	182.179	-1.295	30	10	AAEE	
C#C[C@@H](CO)N[C@@H](C)C(N)=O	718161479	PADNAGMQIRMQAO-WDSKDSINSA-N	156.185	-1.556	30	10	AAEE	
C#C[C@@H](CO)NC[C@H](O)C(=O)OC	718164198	KDDKSNIHIPRPPG-BQBZGAKWSA-N	187.195	-1.896	30	10	AAEE	
C#C[C@@H](CO)NC[C@@H](O)C(=O)OC	718164202	KDDKSNIHIPRPPG-NKWVEPMBSA-N	187.195	-1.896	30	10	AAEE	
COCC1=NN=C2[S+]=C(CN)N=[N+]12	725711990	LYUDOXGSMZLEGZ-UHFFFAOYSA-N	199.239	-1.035	30	10	AAEE	
NC1(C/N=C2/NC#CN[C]2O)CC1	885199167	AVTUGMIYHJZSRK-UHFFFAOYSA-N	179.203	-1.151	30	10	AAEE	
O[C@H]1CCOC[C@H]1N1C#CNN1	885306050	OBZZZOCWEWUPAJ-RQJHMYQMSA-N	169.184	-1.621	30	10	AAEE	
NCC[C-]1NC(=C2C#CNC#C2)NO1	885558176	WEAJNXLIDXTYCS-UHFFFAOYSA-N	189.198	-1.314	30	10	AAEE	
NCCN1NNNC1=C1C#CNC#C1	885559014	LJBJVLHDJBLHCT-UHFFFAOYSA-N	190.210	-2.489	30	10	AAEE	
C[C@@H](NS(N)(=O)=O)[C-]1C#CON1	885573200	CSSUKNBFFUHIIX-SCSAIBSYSA-N	190.204	-1.804	30	10	AAEE	
NC(=O)[C-]1C#CC(NN2CCC2)=NN1	885614954	WVMKXZOGKLGNIM-UHFFFAOYSA-N	192.202	-1.866	30	10	AAEE	
CN1C#CN[C-]1[C@@H]1[C@@H](N)CC(=O)N1C	885687901	NHNKXAJWOOZZEB-XPUUQOCRSA-N	193.230	-1.513	30	10	AAEE	
CN(C(=O)[C-]1C#CON1)[C@@H]1CCNC1	885757530	UYBYVKFQBZLQSW-SSDOTTSWSA-N	194.214	-1.166	30	10	AAEE	
C[C@@H](C(N)=O)[N+]1=C=C(C2(O)CC2)NN1	885803039	HQKPMZHPDZGNJQ-YFKPBYRVSA-O	197.218	-2.026	30	10	AAEE	
C#CC1(O)CN([C@H]2CCCNC2=O)C1	934450098	PPOALKUJWZIZIW-QMMMGPOBSA-N	194.234	-1.055	30	10	AAEE	
C=C[C@H](O)CN(C)C[C@H](O)CN	1881268788	INPMLMQPMRIFRG-JGVFFNPUSA-N	174.244	-1.215	30	10	AAEE	
N=C(N)NN=C[C@@H]1COCCO1	1881408756	KFHFEDKMESXQBU-RXMQYKEDSA-N	172.188	-1.129	30	10	AAEE	
C#CC(=O)[C@@H](O)c1nnn(CC)n1	1883724767	NDYNDRLIWPZUCW-ZCFIWIBFSA-N	180.167	-1.071	30	10	AAEE	
C#CCNCC(=O)N1CC=C[C@H]1CO	1884416108	VXFUCMZDLAUKEJ-VIFPVBQESA-N	194.234	-1.032	30	10	AAEE	
C=C1CC(CN)(C(=O)NCC(N)=O)C1	1886026975	IXKSIXOJIGZTGA-UHFFFAOYSA-N	197.238	-1.117	30	10	AAEE	
C=C[C@@H](O)CNCCc1nnnn1C	1891261945	XZYUPBDLHLRXHB-SSDOTTSWSA-N	197.242	-1.111	30	10	AAEE	
C[C@@H](N)C#CC(=O)NCCC#CCO	1892496750	FAWIRYMFSMBWPW-SECBINFHSA-N	194.234	-1.161	30	10	AAEE	
C#CC1(O)CN(C2(C(=O)O)CNC2)C1	1892914941	QBJBFCDWHBDMSR-UHFFFAOYSA-N	196.206	-1.907	30	10	AAEE	
OCC1(CO)CN(C[C@H]2CO2)C1	1914991219	IQHAXZMRCZZWMA-ZETCQYMHSA-N	173.212	-1.328	30	10	AAEE	
C#C[C@@H](C)N1CC[C@](O)(C(N)=O)C1	1925491360	IENCRODCIAVWAP-VXNVDRBHSA-N	182.223	-1.070	30	10	AAEE	
C#C[C@@H](Cn1cnnn1)NN	1928696470	NYEQTKGBMIQQKL-YFKPBYRVSA-N	152.161	-1.862	30	10	AAEE	
N#CCS(=O)(=O)NNCCO	1929831702	HBWQJFFKXGLPFX-UHFFFAOYSA-N	179.201	-2.074	30	10	AAEE	
C=C[C@@H](N[C@H]1CC(=O)NC1=O)C(=O)O	1932169582	WCKVYBSBBRTTMO-UHNVWZDZSA-N	198.178	-1.370	30	10	AAEE	
OCC#CCN1CCO[C@@H](CO)C1	1934374277	SPVQSIDUPZOMEN-SECBINFHSA-N	185.223	-1.325	30	10	AAEE	
CN1CCN(CC#CCO)[C@@H](CO)C1	1934387058	JDRCPYZDPROZTI-SNVBAGLBSA-N	198.266	-1.410	30	10	AAEE	
N#CCN1CC(N)(C(N)=O)C1	1953300006	JXQFPCHGGNJFJG-UHFFFAOYSA-N	154.173	-1.992	30	10	AAEE	
N[C@H]1C[C@H]1C(=O)N(O)CC(=O)O	1953587177	URILYJYWWBYPAK-DMTCNVIQSA-N	174.156	-1.364	30	10	AAEE	
C#CCCNC(=O)[C@H](N)[C@H](C)O	1953766024	FBYBMNQZRDLJRK-NKWVEPMBSA-N	170.212	-1.166	30	10	AAEE	
C#CC1(NC(=O)[C@@H](CN)CO)CC1	2241867588	SEWFLFHFDQABBW-ZETCQYMHSA-N	182.223	-1.164	30	10	AAEE	
C#CC(CO)(CO)NC(=O)[C@H](C)C#N	2242272653	IBBBAKNMWFUUPT-SSDOTTSWSA-N	196.206	-1.381	30	10	AAEE	
N#CCNC(=O)CN[C@@H]1COC(=O)C1	2242583216	AZRULPHHISIOEA-LURJTMIESA-N	197.194	-1.469	30	10	AAEE	
C=CCNC(=O)[C@@H](C)NCC(N)=O	20361895	KHWXPJBUTRUMDR-ZCFIWIBFSA-N	185.227	-1.248	30	10	AAEE	
C[C@H](NC[C@](C)(O)CO)/C(N)=N/O	85255353	VELWPWMIEMWRDZ-FSPLSTOPSA-N	191.231	-1.546	30	10	AAEE	
C[C@H](O)CN(C)CCC(=O)ONN	85496598	WCBNUHJKCAHBLZ-LURJTMIESA-N	191.231	-1.389	30	10	AAEE	
O=C1C=C(CO)N=C[C@H]1O	116419398	RMZOQYUWCPSHBD-ZCFIWIBFSA-N	141.126	-1.123	30	10	AAEE	
CC(=O)N[C@@H]1CCN(/C(N)=N/N)C1	160276847	RMOANBHGQMYJRJ-ZCFIWIBFSA-N	185.231	-1.615	30	10	AAEE	
O=CC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	165878974	CWGOBHNFETWIJM-DBRKOABJSA-N	194.183	-2.989	30	10	AAEE	
NC(=O)[C@@H]1C(=O)NC(=O)/C1=N/O	198719317	SZJWJZSQWSWFFD-ITANJLIGSA-N	171.112	-2.426	30	10	AAEE	
C[C@@H](C#N)C(=O)N1C[C@H](O)[C@H](O)C1	235067897	JHIIABIJGQPJPQ-LYFYHCNISA-N	184.195	-1.290	30	10	AAEE	
NC[C@H](O)CC(=NO)C(=O)O	255986125	LRXIHGULRCOXMN-GSVOUGTGSA-N	162.145	-1.389	30	10	AAEE	
C#C[C@@]1(O)CCN(CCC(N)=O)C1	306182039	WGERKAXLDVFWEE-SECBINFHSA-N	182.223	-1.068	30	10	AAEE	
O=C(O)/C=N\Nc1nnc(O)nc1O	306343258	LBXNTYDNDPUUCH-BHQIHCQQSA-N	199.126	-1.235	30	10	AAEE	
C#C[C@H](O)[C@@H]1O[C@H](OC)[C@@H](O)[C@@H]1O	306476795	JZALPVKOZUFVNX-WXUMCUSRSA-N	188.179	-1.926	30	10	AAEE	
C#CCNC(=O)CC(=O)NC	307281296	FUCLSFZHHCDIIM-UHFFFAOYSA-N	154.169	-1.128	30	10	AAEE	
C=C1O[C@H](OC)[C@H](O)[C@H](O)[C@H]1CO	307681669	QEJWAPFQXLALIK-OSMVPFSASA-N	190.195	-1.167	30	10	AAEE	
NC(CCN[C@H]1COC[C@@H]1O)=NO	323827481	LMVIFHJAHXXXRG-WDSKDSINSA-N	189.215	-1.528	30	10	AAEE	
C#CC(=O)N1CCN2C(=O)NC[C@@H]2C1	606266869	GKFZFPIREVUNIR-SSDOTTSWSA-N	193.206	-1.144	30	10	AAEE	
OC[C-]1NC(=C2C#CNC#C2)NO1	642852899	XABLQPTWCFVDRH-UHFFFAOYSA-N	176.155	-1.671	30	10	AAEE	
C#CC[C@@H](CO)NCCn1cnnn1	711900253	MQJUVHSSPBYJQG-QMMMGPOBSA-N	195.226	-1.353	30	10	AAEE	
NCC#CC(=O)N[C@H]1COC[C@H]1O	717524639	HBSRMHYPXJOSGW-NKWVEPMBSA-N	184.195	-2.176	30	10	AAEE	
O=C(NC[C]1C#CNN1)C1CNC1	885199431	KCDANAJBSVOSQC-UHFFFAOYSA-N	179.203	-2.077	30	10	AAEE	
C[C@H](N)C1=C=[N+](C[C]2NC#CN2)NN1	885206647	QPOIKNDUNWUINF-LURJTMIESA-N	192.226	-2.477	30	10	AAEE	
C#CCN(C)C(=O)C1=C=C(CN)ON1	885613860	FAZXMXSPYFNLEF-UHFFFAOYSA-N	193.206	-1.062	30	10	AAEE	
C[N+]1=C=C(C(=O)[C@@H]2CCC[C@H]2N)NN1	885687470	LYVQFRTYOGVJHW-RNFRBKRXSA-N	195.246	-1.098	30	10	AAEE	
CN1C#C[C-](CN[C@@H]2CCNC2=O)N1	885687598	RBNFAYBBDZUMLW-MRVPVSSYSA-N	193.230	-1.593	30	10	AAEE	
C[C@@H]1NCC[C@@H]1NC(=O)[C-]1C#CON1	885758984	TZNZXOLKADKREP-BQBZGAKWSA-N	194.214	-1.119	30	10	AAEE	
N[C@H]1C(=O)C=C(CO)[C@@H](O)[C@@H]1O	936069569	MRRIQZMIKWLLBS-RRKCRQDMSA-N	173.168	-2.463	30	10	AAEE	in-vitro
C#CCO[C@H](C)C(=O)N(C)CC(N)=O	1136221495	JSQHGWZIAAXTAW-SSDOTTSWSA-N	198.222	-1.032	30	10	AAEE	
C#CCN1CC[C@@](O)(C(=O)O)[C@H](O)C1	1877527924	ZDDWAPPUMBAJEI-APPZFPTMSA-N	199.206	-1.498	30	10	AAEE	
C=C[C@H](N)[C@@H](O)c1nnnn1C	1880949964	GOWIDXKNNFIKLN-CRCLSJGQSA-N	169.188	-1.243	30	10	AAEE	
C#CC[C@H](CO)NC(=O)[C@H](O)CN	1881768691	MUXZPDAORCWVRI-RNFRBKRXSA-N	186.211	-2.194	30	10	AAEE	
C#C[C@@H](CO)N=c1nc(CO)[nH]s1	1882395153	OWIXXSJHOJCNOR-YFKPBYRVSA-N	199.235	-1.142	30	10	AAEE	
C=C[C@@H](CO)NC1(C(=O)O)COC1	1892964329	AQJFZIMRDBHHEN-LURJTMIESA-N	187.195	-1.024	30	10	AAEE	
C=C1CN(C(=O)[C@@H]2NC[C@H](O)[C@H]2O)C1	1900293086	WVNCLOBPGXDFIA-XLPZGREQSA-N	198.222	-1.922	30	10	AAEE	
C#CC1(O)CN([C@H]2CNC[C@H]2O)C1	1917120980	VIDSYNOQACYSNA-JGVFFNPUSA-N	182.223	-2.001	30	10	AAEE	
C=C1COC[C@H]1N[C@H](CN)C(=O)O	1918842388	ASMJFHJFQOVFAZ-RNFRBKRXSA-N	186.211	-1.057	30	10	AAEE	
C#CCO[C@]1(C(=O)O)COC[C@@H]1N	1919001910	UVZMNXKBHHCFHA-POYBYMJQSA-N	185.179	-1.183	30	10	AAEE	
CN=C(NC)NC[C@](C)(O)CCO	1954723831	UKUFKYMHISAFOB-MRVPVSSYSA-N	189.259	-1.085	30	10	AAEE	
COC(=O)[C@@]1([C@@H](O)C=O)CCCN1	1954811755	CISVOCLCHZZYAK-XPUUQOCRSA-N	187.195	-1.159	30	10	AAEE	
C#CC1(O)CN(C(=O)CCNOC)C1	1955226856	DWLODWYWLBXTKO-UHFFFAOYSA-N	198.222	-1.266	30	10	AAEE	
N#CCNC(=O)C(=O)N1CC(CN)C1	1957289111	DGDYELGXJRRWIB-UHFFFAOYSA-N	196.210	-1.957	30	10	AAEE	
CN(O)C(=O)[C@@H]1CC[C@@H](O)CN1	2241252629	UHBMIKHRXQDJSI-RITPCOANSA-N	174.200	-1.053	30	10	AAEE	
C#CCOC(=O)NC1CNCCNC1	2242035116	QIXXJGUGEALAIG-UHFFFAOYSA-N	197.238	-1.093	30	10	AAEE	
O=c1[nH]c(O)c(/C=N/O)c(=O)[nH]1	1605191	PCKWSHXFAZHQNG-LZCJLJQNSA-N	171.112	-1.423	30	10	AAEE	
O=C(NO)[C@@H](O)P(=O)(O)O	29400485	UQOREZNFZIFLRH-REOHCLBHSA-N	171.045	-2.012	30	10	AAEE	
NC(N)=Nc1nc(N)c2nc[nH]c2n1	35065665	VIUUIXIZRLEVNR-UHFFFAOYSA-N	192.186	-1.160	30	10	AAEE	
N#CCNC(=O)CN1CC(C(=O)O)C1	70569503	VHVXSGDMJADCMI-UHFFFAOYSA-N	197.194	-1.357	30	10	AAEE	
C[C@@H](CN/C(N)=N/N)N(C)C	82955578	YHMCZUIPAPLLCL-YFKPBYRVSA-N	159.237	-1.286	30	10	AAEE	
C[C@H](C#N)S(=O)(=O)NCCN	83918412	ZEXTYRQWFQCSKT-RXMQYKEDSA-N	177.229	-1.223	30	10	AAEE	
C[C@H](C#N)S(=O)(=O)N1CC(O)C1	83920216	ZOIBJYSBUINHIR-RXMQYKEDSA-N	190.224	-1.095	30	10	AAEE	
CC#CCNC[C@H](O)CO	85248457	UQAFUIYBAFJUGW-ZETCQYMHSA-N	143.186	-1.048	30	10	AAEE	
C#CC(=O)NC1[C@@H]2CNC[C@@H]12	102504182	GWLPCVKRAWPZQQ-PHDIDXHHSA-N	150.181	-1.046	30	10	AAEE	
N/N=C(\N)CC(=O)O	201233798	XTZQSIXEJOYUBW-UHFFFAOYSA-N	117.108	-1.308	30	10	AAEE	
NC(=O)C/N=C(\N)N=C(N)N	215547540	OGFZAFMTZKSWIL-UHFFFAOYSA-N	158.165	-2.940	30	10	AAEE	
N/N=C(/N)c1cccc(=O)[nH]1	236199499	XKXYZJFHDDDZOJ-UHFFFAOYSA-N	152.157	-1.046	30	10	AAEE	
CC(C)[C@H]1OC1(C(N)=O)C(N)=O	238178497	CXEHGYCTFXWCJK-SCSAIBSYSA-N	172.184	-1.249	30	10	AAEE	
N#C[C@@H]1CNC(=O)CCN1	261048267	JBDHJVXQOBHTLG-RXMQYKEDSA-N	139.158	-1.012	30	10	AAEE	
CN/C(=N\N)NCCc1n[nH]c(C)n1	307043980	NKJJDOFISVTZCC-UHFFFAOYSA-N	197.246	-1.306	30	10	AAEE	
CO[C@@H]1O[C@H](C=O)[C@@H](O)[C@H]1O	307584617	IWJRZZLWGCYUKX-KVTDHHQDSA-N	162.141	-1.722	30	10	AAEE	
C#C[C@H](O)[C@H](N)COC	575506195	XTFGZVBUVXGOFK-RITPCOANSA-N	129.159	-1.046	30	10	AAEE	
O=C(O)C#C[C-]1C#CC(=O)NN1	642875755	IFFMDUPTLISNDT-UHFFFAOYSA-N	163.112	-1.756	30	10	AAEE	
C#CC[C@@H](N)[C@@H](O)Cc1nnn(C)n1	695856458	JTYTUDMGODOSQN-RQJHMYQMSA-N	195.226	-1.536	30	10	AAEE	
Cn1nnc([C@@H](C#N)NCCO)n1	696750972	MZIMXBBIHQGOEU-RXMQYKEDSA-N	182.187	-1.643	30	10	AAEE	
C#CCONC(=O)CCNC(=O)NC	855606426	HVEVSSMXAQVSNT-UHFFFAOYSA-N	199.210	-1.014	30	10	AAEE	
CN[C@H]([C]1NC#CN1)C1=C=[N+](C)NN1	885206526	MZSYCKWHNJESMU-ZETCQYMHSA-N	192.226	-2.606	30	10	AAEE	
NC/C=C/C(=O)N=C1C#C[C](O)NN1	885210366	AQVIHFQTDVFBTR-OWOJBTEDSA-N	193.186	-1.600	30	10	AAEE	
C[C@@H](C(N)=O)N1C#CN[C-]1CN	885300442	XQKJUARWUTZLEH-YFKPBYRVSA-N	167.192	-1.868	30	10	AAEE	
CN1C#C[C-](C[C@@H]2CNC[C@@H]2O)N1	885391999	BBYHNROJGDVADW-APPZFPTMSA-N	180.231	-1.100	30	10	AAEE	
C#C[C@@H](CO)NC1=NNC#CC1=C=N	885520401	PKYBCLZPMCSILZ-QMMMGPOBSA-N	188.190	-1.377	30	10	AAEE	
C[C@@H](O)C1=N/C(=C2/C#CN(C)N2)NO1	885668955	RRDSRUGPXYEOFJ-VEDIPHOLSA-N	194.194	-1.120	30	10	AAEE	
N[C@H]1C[C@@H](C(=O)NC[C-]2C#CON2)C1	885754264	QXFGVHDHBNHEBF-KNVOCYPGSA-N	194.214	-1.132	30	10	AAEE	
O=C(O)C(=O)N1CC(N2C#CNN2)C1	885799477	TZCQSOZAEDRCTP-UHFFFAOYSA-N	196.166	-2.475	30	10	AAEE	
C#CCNC(=O)CN1C[C@@H]2C[C@@]2(O)C1	1333083125	DSJQDKIAADYWOE-WCBMZHEXSA-N	194.234	-1.198	30	10	AAEE	
Cn1cc(C(=O)N[C@@H](C#N)CO)nn1	1624091705	XMUDMPTUAKHPNS-YFKPBYRVSA-N	195.182	-1.571	30	10	AAEE	
C#CC[C@H](O)CNC(=O)[C@@H](O)CN	1881768605	LVUDILLWRORDGD-BQBZGAKWSA-N	186.211	-2.194	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H]1CCNC1=O	1882537623	ZTSQJGPJKMNWSW-RITPCOANSA-N	183.211	-1.496	30	10	AAEE	
C#C[C@@H]1CCN1CC(CO)(CO)CO	1885366552	XOISOPCZATZZOZ-SECBINFHSA-N	199.250	-1.343	30	10	AAEE	
CC#CCNCC(=O)Nn1cnnc1	1887740151	QATWODVDNWENAC-UHFFFAOYSA-N	193.210	-1.039	30	10	AAEE	
OCC#CCCNC1CNC1	1892484364	DGQJONNONLWUCU-UHFFFAOYSA-N	154.213	-1.066	30	10	AAEE	
C#CCN=C1NC[C@@H]([C@H](C)O)N1	1923844411	WECSKKXZXZTUAN-BQBZGAKWSA-N	167.212	-1.082	30	10	AAEE	
CO[C@H]1CNCC[C@@]1(O)C=O	1929812508	SKDXFQQCFDBOLC-NKWVEPMBSA-N	159.185	-1.075	30	10	AAEE	
CN1CCNC[C@@H]1C(=O)NOCC#N	1930362492	WWGPYUWFZBPICM-SSDOTTSWSA-N	198.226	-1.539	30	10	AAEE	
C[C@@H](C#N)CN(C)C(=O)[C@H](N)CO	1931759313	RVEJGWZMVBTKNI-NKWVEPMBSA-N	185.227	-1.076	30	10	AAEE	
N#Cc1nnn(CC#CCO)c1N	1934391503	NHQBTMRHGKNZBR-UHFFFAOYSA-N	177.167	-1.272	30	10	AAEE	
C#C[C@@H]1CCN1C[C@@]1(O)CNC[C@H]1O	1935269942	YPSBSKRNTQUHNE-BBBLOLIVSA-N	196.250	-1.611	30	10	AAEE	
C#CC(=O)N1C[C@@H]2C[C@H]1[C@@H](O)[C@H]2O	1954514535	ZWPBEQPRANLCMO-UXXCCHNYSA-N	181.191	-1.428	30	10	AAEE	
C#CC1(O)CN([C@@H]2C[C@@H](N)C[C@H]2O)C1	1956359139	OMLOOMJADFQNTQ-IWSPIJDZSA-N	196.250	-1.483	30	10	AAEE	
O=[N+]([O-])N=C1N[C@@H]2OCCO[C@H]2N1	4301355	IASYCZHFRDOMIH-QWWZWVQMSA-N	188.143	-1.574	30	10	AAEE	
N#C[C@@H](N)C(=O)O	32181605	RQMFZXWHCJWDQQ-UWTATZPHSA-N	100.077	-1.078	30	10	AAEE	in-vitro
N#CCNC(=O)[C@H](N)CC(N)=O	40860065	XIVVOIOANVSPLE-SCSAIBSYSA-N	170.172	-2.171	30	10	AAEE	
C[C@H](NC(=O)[C@@H](C)N)C(=O)NO	169331524	JBNWGLZBVIYQHX-DMTCNVIQSA-N	175.188	-1.656	30	10	AAEE	
C=C1[C@@H](C(N)=O)[C@H]1C(N)=O	210187688	QXYWOJJEERTHHA-ZXZARUISSA-N	140.142	-1.241	30	10	AAEE	
C[C@H](O)CNC(=O)C[N+](=O)[O-]	216679099	AUCQTHGHXINILH-BYPYZUCNSA-N	162.145	-1.240	30	10	AAEE	
C#CC(=O)NC[C@H](O)C(N)=O	228513477	YZJCXTZDBSJKHE-BYPYZUCNSA-N	156.141	-2.418	30	10	AAEE	
C#CCN1CC(=O)NC[C@@H]1C(=O)O	230927808	AHXBWZVOURIEBZ-ZCFIWIBFSA-N	182.179	-1.495	30	10	AAEE	
C#CCOn1cc(C#N)c(O)nc1=O	306274897	KIROBVVELYXTKV-UHFFFAOYSA-N	191.146	-1.118	30	10	AAEE	
C[C@H]1O[C@@H](O)[C@H](O)[C@]1(O)C=O	306886687	PSLNNVPHIJQGRF-MOJAZDJTSA-N	162.141	-1.986	30	10	AAEE	
NC(=O)[C@]1(O)CCN(/C(N)=N/O)C1	307534716	NCGDUACSZJKFFY-LURJTMIESA-N	188.187	-2.388	30	10	AAEE	
Cc1[nH]cnc1CN/C(N)=N/N	307586327	POYJHDZDIKPSOR-UHFFFAOYSA-N	168.204	-1.004	30	10	AAEE	
ON=C1COC[C@@H](O)[C@H]1O	378973370	WWDPGVWDOQOQRH-UHNVWZDZSA-N	147.130	-1.431	30	10	AAEE	
C=C[C@@H](CO)NS(=O)(=O)CC#N	379325941	FNRZABIHWDEHJU-LURJTMIESA-N	190.224	-1.024	30	10	AAEE	
C[C@@H](CN)N(C)C(=O)[C-]1C#CON1	642856125	PFGMNDJKWYHEAC-LURJTMIESA-N	182.203	-1.180	30	10	AAEE	
C#CCC(=O)NCCOCC(N)=O	692897245	MPXWFBIZUJQLNB-UHFFFAOYSA-N	184.195	-1.372	30	10	AAEE	
C#CCC(=O)NC[C@@H]1CNC[C@@H]1O	702799685	ZHEGTGRUNVUZOF-YUMQZZPRSA-N	182.223	-1.294	30	10	AAEE	
C[C@H]1C[C@@H](O)CN1C(=O)C#CCN	717525968	RBRZCERLTHXKCL-JGVFFNPUSA-N	182.223	-1.070	30	10	AAEE	
N[C@@H]1COC[C@H]1NC(=O)[C]1C#CNN1	885215230	JCZHTGDGADUZRV-IYSWYEEDSA-N	195.202	-2.571	30	10	AAEE	
NC[C@H]1CC[C@H]1N1C#CNN1	885239569	CDMAMMATYHWMTA-RNFRBKRXSA-N	152.201	-1.033	30	10	AAEE	
C=C[C@H](O)CNC(C(N)=O)C(N)=O	1253600417	CKHCGVBTDJRIEQ-BYPYZUCNSA-N	187.199	-2.538	30	10	AAEE	
CCN(O)C(=O)[C@@H](CN)CO	1880335901	MRTNIGQZALWFGW-YFKPBYRVSA-N	162.189	-1.209	30	10	AAEE	
C#CC[S@@](=O)C[C@H](N)C(=O)OC	1881296916	ZFVAHDRGIBJHHY-PWCHPLFNSA-N	189.236	-1.131	30	10	AAEE	
C#CCOC1CN(C[C@H](O)CN)C1	1881802389	AHHVSHGISYMFDN-MRVPVSSYSA-N	184.239	-1.360	30	10	AAEE	
C[C@@H]1C[C@@]1(N)C(=O)NCC#CCO	1882128836	SKORJQPBUHKKNM-APPZFPTMSA-N	182.223	-1.164	30	10	AAEE	
C=C[C@@H](CO)NC(=O)[C@H](N)CCO	1883255032	CUBBYUMYSKSQJA-NKWVEPMBSA-N	188.227	-1.641	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H]1CN(C)NC1=O	1886058173	VEULJQHASUHPQX-RITPCOANSA-N	198.226	-2.039	30	10	AAEE	
C#C[C@@H](N)COc1cc(N)[nH]c(=N)n1	1886412810	PEBMSNAELDCNTG-RXMQYKEDSA-N	193.210	-1.189	30	10	AAEE	
C=CC1(O)CN(CC(=O)NC(N)=O)C1	1891926314	CVHSRCARMTZWTK-UHFFFAOYSA-N	199.210	-1.586	30	10	AAEE	
C=C[C@@H](N)C(=O)NCc1nnc(O)o1	1900407719	YRAVJWDMPLHURY-SCSAIBSYSA-N	198.182	-1.095	30	10	AAEE	
C#CCC[C@H](N)[C@H](O)c1nnn(C)n1	1929360462	YKFJQUJCXWRMGG-BQBZGAKWSA-N	195.226	-1.016	30	10	AAEE	
C#CCC(=O)NC1(C(=O)O)COC1	1932896390	KPNJLSRZVBYXSC-UHFFFAOYSA-N	183.163	-1.021	30	10	AAEE	
C[C@@H](O)[C@H](N)C(=O)N(C)O	1953175536	HSNSCHGSNYTKHQ-DMTCNVIQSA-N	148.162	-1.458	30	10	AAEE	
N#CC1CN(C(=O)C[C@H](N)C(=O)O)C1	1956214508	HZLDFMRGKYWZGW-LURJTMIESA-N	197.194	-1.230	30	10	AAEE	
C#CC(=O)[C@@](O)(CN)CF	2241272284	KGVMXMACNQGWOG-LURJTMIESA-N	145.133	-1.152	30	10	AAEE	
NCC#CC(=O)N[C@H]1COC(=O)C1	2242592414	UDGWUEXXVSMXCB-ZCFIWIBFSA-N	182.179	-1.620	30	10	AAEE	
C[C@H](S)C(=O)NCC(N)=O	5138706	GTCYFKPWRJIFNL-VKHMYHEASA-N	162.214	-1.094	30	10	AAEE	
C[C@H](N)C(=O)N[C@H](CS)C(=O)O	8577162	JQDFGZKKXBEANU-IUYQGCFVSA-N	192.240	-1.167	30	10	AAEE	endogenous,in-man
C[C@H](O)C1=CC(=O)[C@H](O)[C@@H]1O	13327645	JYDDAHDSJLLHSV-TYMKMJBOSA-N	158.153	-1.402	30	10	AAEE	
C[C@H](CO)CNC/C(N)=N/O	83387204	ROEBHMMEEBKBLB-YFKPBYRVSA-N	161.205	-1.049	30	10	AAEE	
C[C@@H](CO)CNC/C(N)=N/O	83387205	ROEBHMMEEBKBLB-RXMQYKEDSA-N	161.205	-1.049	30	10	AAEE	
N#CC[C@H](O)[C@H](O)CO	137995244	RHBRWZCXFCBLLB-CRCLSJGQSA-N	131.131	-1.386	30	10	AAEE	
C#C[C@H](C)NN(CC(N)=O)N=O	149036863	DGMYFSWZJRGQOG-YFKPBYRVSA-N	170.172	-1.019	30	10	AAEE	
N/N=C1/C(=O)NC(=O)[C@@H]1C(N)=O	198719255	BEZWDKPKAUFBRW-HUUYLWFPSA-N	170.128	-2.941	30	10	AAEE	
C[C@@H](/N=C(\N)N=C(N)N)c1nn[nH]n1	216081032	CJRIEXHURAFHNU-UWTATZPHSA-N	197.206	-2.151	30	10	AAEE	
C=CCC(=O)NC[C@@H](O)C(N)=O	228491683	YMBOCFDVGADLRD-RXMQYKEDSA-N	172.184	-1.475	30	10	AAEE	
COC(=O)[C@@H](S)[C@H](O)C(=O)OC	238324832	PUQPOGDPOALKTG-IMJSIDKUSA-N	194.208	-1.008	30	10	AAEE	
NCC(=O)ON[C@H](CCO)C(=O)O	238607491	IVAZEEADHFVHCB-SCSAIBSYSA-N	192.171	-2.172	30	10	AAEE	
O=C[C@H](O)[C@@H](O)C(=O)CCO	238639631	KTQQRSZBGCOSES-WDSKDSINSA-N	162.141	-2.141	30	10	AAEE	
C#CCN(CC#N)C(=O)[C@@H](N)COC	300910611	XUUIXRPKMCQLNJ-QMMMGPOBSA-N	195.222	-1.055	30	10	AAEE	
CC(=O)NC1CN(/C(N)=N/O)C1	306828467	IROHFLPLQSTDOT-UHFFFAOYSA-N	172.188	-1.489	30	10	AAEE	
C#C[C@]1(O)[C@H](CO)O[C@H](OC)[C@H]1O	306928237	XIQBRXSLCKCGAM-YWIQKCBGSA-N	188.179	-1.925	30	10	AAEE	
CN/C(=N\N)N[C@@H]1CCCCNC1=O	307594583	IYWOLZPCXVQVDK-ZCFIWIBFSA-N	199.258	-1.306	30	10	AAEE	
C=CCS(=O)(=O)NC(=O)CN	307739559	LKQVXOPCOQUCBW-UHFFFAOYSA-N	178.213	-1.423	30	10	AAEE	
N#C[C@H](N)[C@H](O)[C@@H](O)[C@H](O)CO	307915886	KPYSOEIBJBHDPC-FSIIMWSLSA-N	176.172	-3.088	30	10	AAEE	
O=C1N=C(C=NO)NC(=O)C1=NO	388425324	FGVLKTIIYIDDFZ-UHFFFAOYSA-N	184.111	-1.669	30	10	AAEE	
C#CCN1CC(O)(C(=O)O)C1	575588027	GIHUKGKANPEPGY-UHFFFAOYSA-N	155.153	-1.249	30	10	AAEE	
C[C@H](O)[C@@H](C)N1C#CNN1	642858758	OMDUSWBLLFOMGR-RITPCOANSA-N	141.174	-1.001	30	10	AAEE	
O=C(O)C#CCNC(=O)[C@H]1CCN1	717546407	YSDAVKLOPRXSFF-ZCFIWIBFSA-N	182.179	-1.448	30	10	AAEE	
C=C[C@@H](CO)N=C1NC(=O)C(=O)N1	717558005	ZMRDIWVSGGYDNK-BYPYZUCNSA-N	183.167	-1.865	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H]1[C@H]2CN[C@H]1C2	718203161	DPHXXTCGSAIXOU-XGEHTFHBSA-N	194.234	-1.295	30	10	AAEE	
C#C[C@H](CO)NC(=O)CCCO	718216841	GTMWEHURSUPEDS-SSDOTTSWSA-N	171.196	-1.131	30	10	AAEE	
C[C@@H](NS(N)(=O)=O)[C]1NC#CN1	885205786	IRRZMGOWYZVZBH-SCSAIBSYSA-N	189.220	-2.231	30	10	AAEE	
C[C@H](O)C(=O)NC[C-]1C#CN(C)N1	885428529	XRLIMZNTJIMJNK-LURJTMIESA-N	182.203	-1.574	30	10	AAEE	
CN1C#CN(C[C@@H](N)C(N)=O)[C-]1O	885449439	GYVLJSMMSLCAPT-RXMQYKEDSA-N	183.191	-2.216	30	10	AAEE	
N=C=C1N=C(N2CC(CN)C2)C#CN1	885540576	FKFQXDZAQHUVPP-UHFFFAOYSA-N	189.222	-1.071	30	10	AAEE	
CN1C#CN/C1=C1/NC#C[C-](CN)N1	885541562	ODZQCFMTJDKIBI-CMDGGOBGSA-N	188.214	-1.789	30	10	AAEE	
C[N+]1=C=C(n2nnc(C#N)c2N)NN1	885555264	DIEJUUAGNNFORT-UHFFFAOYSA-N	191.178	-2.135	30	10	AAEE	
O=C(O)C1=C=NO[C-]1CN1C#CNN1	885663522	JREUHPKOGRFWIK-UHFFFAOYSA-N	193.142	-1.613	30	10	AAEE	
C[C@H](CN(C)CC#N)NC(=O)C(N)=O	1268747187	SBEJKMIEVMSERI-ZCFIWIBFSA-N	198.226	-1.568	30	10	AAEE	
C[C@@H](CN)OCC(=O)NCC#N	1880637423	OHCMMVAQCLYVSK-LURJTMIESA-N	171.200	-1.010	30	10	AAEE	
CO[C@@H]1C[C@@H]1NC(=O)C#CCN	1881091624	DBIMUIDJHCSLHW-NKWVEPMBSA-N	168.196	-1.148	30	10	AAEE	
C[C@H](C#N)CNC(=O)[C@H](N)CCO	1883272150	NMCFJGCCWFKONL-RNFRBKRXSA-N	185.227	-1.028	30	10	AAEE	
N#C[C@@H](C(=O)N[C@H](CN)CO)C1CC1	1885926835	KMGSFERQZMZBEY-HTQZYQBOSA-N	197.238	-1.028	30	10	AAEE	
C=CCN(C)CC(N)(CO)CO	1892583925	MSGHKFUJWTYLSO-UHFFFAOYSA-N	174.244	-1.214	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@]1(C)CCN1	1912921508	QZIFUUWEDZKOHK-VXNVDRBHSA-N	182.223	-1.151	30	10	AAEE	
O=C(NCC#CCO)[C@H]1CCO1	1923822906	FTXORKRKRJKXDE-SSDOTTSWSA-N	169.180	-1.113	30	10	AAEE	
C=C(CO)CN1C[C@@H](O)[C@H](O)C1	1934319382	RFRNVMVDZOWDOF-HTQZYQBOSA-N	173.212	-1.428	30	10	AAEE	
O=C(NO)[C@@]1(CO)CCCN1	1953305296	VETHYDOQFGPQJQ-LURJTMIESA-N	160.173	-1.394	30	10	AAEE	
O=CCN1CC[C@@]2(C1)NC(=O)NC2=O	1956800659	AZFLVQFSRHINKA-QMMMGPOBSA-N	197.194	-1.531	30	10	AAEE	
COCC#C[C@H](O)[C@@H]1[C@@H]2NCCO[C@H]21	2209751408	QVVOOZJONSVZNK-JXUBOQSCSA-N	197.234	-1.016	30	10	AAEE	
C#CCN(OC)C(=O)C(=O)NCC#N	2241803513	QAJFOWNDLANMOZ-UHFFFAOYSA-N	195.178	-1.351	30	10	AAEE	
C[C@H](CO)NCC(=O)NCC#N	35604253	UQSMXLQZQUPMQS-ZCFIWIBFSA-N	171.200	-1.403	30	10	AAEE	
N#CCNS(=O)(=O)CCC(=O)O	42361263	VZSRKTBLKFVKSX-UHFFFAOYSA-N	192.196	-1.096	30	10	AAEE	
CNC(=O)[C@H](C#N)NC(C)=O	48523458	GYEZGQKTVJHHEQ-YFKPBYRVSA-N	155.157	-1.239	30	10	AAEE	
COC[C@@H](O)CNC/C(N)=N/O	70609036	DLAMWYJGHCRTIS-YFKPBYRVSA-N	177.204	-1.670	30	10	AAEE	
C#CC[C@H](N)C(=O)NCC(N)=O	127976744	GWGJXUSSEQGFAA-YFKPBYRVSA-N	169.184	-2.062	30	10	AAEE	
N#C[C@H](CO)NCCCO	130209629	MCTUFHUDIUYZFG-ZCFIWIBFSA-N	144.174	-1.157	30	10	AAEE	
O=CCC(O)(CO)CO	196958577	RLJYTLNHFAJLAE-UHFFFAOYSA-N	134.131	-1.709	30	10	AAEE	
O=S1(=O)C[C@H](O)CO1	198970937	DVQKQGSDXMHXSV-GSVOUGTGSA-N	138.144	-1.293	30	10	AAEE	
C=CCNC[C@@H](O)C(N)=O	219612041	XJHQQFQROJBMPE-RXMQYKEDSA-N	144.174	-1.392	30	10	AAEE	
CCN/C(=N\N)N[C@@H]1CCN(C)C1=O	230284340	FRFYTOOKIABQIN-ZCFIWIBFSA-N	199.258	-1.354	30	10	AAEE	
OC[C@H](O)[C@@H](O)C/C=N/O	306381843	AIDWGPHOVBTWBY-OZFISHKOSA-N	149.146	-1.449	30	10	AAEE	
C=CCNC(=O)N1C[C@H](O)[C@H](O)C1	306407739	XQZAHNIYRYPVGM-KNVOCYPGSA-N	186.211	-1.081	30	10	AAEE	
COC[C@H](C#N)N1C[C@H](O)[C@H](O)C1	306549667	GRMVYLJUHQWLPC-BIIVOSGPSA-N	186.211	-1.438	30	10	AAEE	
N#C[C@H]1CNC[C@H]1NC(=O)C1CNC1	307192870	MMVOVGWHGFTRGS-POYBYMJQSA-N	194.238	-1.566	30	10	AAEE	
C#CC(=O)N[C@H](C)[C@H](O)CO	575571706	KSSPDINWGYNXJU-PHDIDXHHSA-N	157.169	-1.523	30	10	AAEE	
C/N=C(/NN)N[C@@H]1CCCN(C)C1=O	606273700	DSFCYEBPBNUUHL-ZCFIWIBFSA-N	199.258	-1.354	30	10	AAEE	
COC[C@H](O)[C-]1C#CN(C)N1	642815464	ZOZNJFUCVDFFDV-ZETCQYMHSA-N	155.177	-1.063	30	10	AAEE	
C[C@H](N)CNC(=O)[C-]1NC#CN1C	642838401	ATJIISQAYQINCK-LURJTMIESA-N	181.219	-1.607	30	10	AAEE	
CCOC(=O)[C@H]([C@H](O)C=O)[N+](=O)[O-]	687759513	IMMAKOJZKXCSPH-UHNVWZDZSA-N	191.139	-1.245	30	10	AAEE	
CNC(=O)C(CO)([N+](=O)[O-])[N+](=O)[O-]	687761402	RGXFBZVROYPBEI-UHFFFAOYSA-N	193.115	-2.026	30	10	AAEE	
C#CC[C@H](COC)NC[C@@H](O)CO	716329556	RECLYOHWOLGFDN-RKDXNWHRSA-N	187.239	-1.033	30	10	AAEE	
COC(=O)CNCC#CCO	717476455	NCEKQBHQBYZCKQ-UHFFFAOYSA-N	157.169	-1.255	30	10	AAEE	
C=C[C@@H](CO)NC[C@@H](O)CC(=O)O	717514975	HUHFGDBCVGPHQE-BQBZGAKWSA-N	189.211	-1.042	30	10	AAEE	
C#C[C@H](CO)NC[C@H](O)CO	718160360	DBDXEKNCPGVFOK-RQJHMYQMSA-N	159.185	-2.077	30	10	AAEE	
C#C[C@@H](CO)NCC(=O)NC1CC1	718164979	QJJLXVYVXQIKEK-ZETCQYMHSA-N	182.223	-1.151	30	10	AAEE	
O=S1(=O)CC[C@@](O)([C@@H]2CO2)C1	722201007	VSBVPHCETSXWRR-WDSKDSINSA-N	178.209	-1.065	30	10	AAEE	
O=C(O)C(=O)NC[C]1C#CNN1	885197027	HMODIGYZJGJZTF-UHFFFAOYSA-N	168.132	-2.212	30	10	AAEE	
O=S1(=O)CC(O)(C[C@@H]2CO2)C1	885359742	ZGICWJPHZKLTNH-RXMQYKEDSA-N	178.209	-1.065	30	10	AAEE	
NC1=C=C(c2nc(=O)[nH][nH]2)C#C[C-]1O	885589598	QWXVXYMARCISMG-UHFFFAOYSA-N	189.154	-1.156	30	10	AAEE	
C[C@@H](N)C1=N/C(=C2/C#CN(C)N2)NO1	885615598	YHKVMKQRHMFYST-VEDIPHOLSA-N	193.210	-1.153	30	10	AAEE	
C#C[C@H](C)NC(=O)[C@H](N)CO	1880366547	ITDPQRDILQPHKY-NTSWFWBYSA-N	156.185	-1.556	30	10	AAEE	
C[C@@]1([C@H](O)C=O)COCCN1	1880495759	OSSFACJFBCXGNP-RQJHMYQMSA-N	159.185	-1.075	30	10	AAEE	
C#CC(=O)N1CC[C@@H](N)[C@H](CO)C1	1882123985	WUGMOKGPXIJJFA-JGVFFNPUSA-N	182.223	-1.212	30	10	AAEE	
C#CCNC(=O)C1=C[C@@H](O)[C@H](N)C1	1882802199	MMKGTNFOOGOHJW-HTQZYQBOSA-N	180.207	-1.246	30	10	AAEE	
C#CCN(C)C(=O)[C@]1(N)C[C@@H](O)C1	1883256819	ZEGFBBZUTABHPW-OTSSQURYSA-N	182.223	-1.070	30	10	AAEE	
C#C[C@H](O)[C@@H]1NC[C@H](OC)[C@H]1OC	1884169837	HQCYCHMTMHYGGP-XSPKLOCKSA-N	185.223	-1.018	30	10	AAEE	
CO[C@H]1C[C@@H]1CN=C1NCC(O)CN1	1887319794	QRQBNMHFLFEUQI-SVRRBLITSA-N	199.254	-1.069	30	10	AAEE	
CNC1(CN=C2NC(=O)C(=O)N2)CC1	1887721086	HVSLJEFFWFWIFH-UHFFFAOYSA-N	196.210	-1.660	30	10	AAEE	
C#CCN(CCN)C[C@@H](O)CO	1923830633	FLZUMRQVJJXYMQ-MRVPVSSYSA-N	172.228	-1.767	30	10	AAEE	
CC(=CC(=O)NO)C(=O)NO	1927725768	QAKALWDZUFSSSP-UHFFFAOYSA-N	160.129	-1.057	30	10	AAEE	
NCC#CC(=O)NCc1ncno1	1932170136	CUZCURZFUGOLOR-UHFFFAOYSA-N	180.167	-1.352	30	10	AAEE	
OCC#CCN1C[C@@H](CO)C[C@@H]1CO	1934394127	UEFFAPVKMTZRST-VHSXEESVSA-N	199.250	-1.343	30	10	AAEE	
NC(=O)C1(O)CN(CC#CCO)C1	1934395225	JATPWVDJUWRSAV-UHFFFAOYSA-N	184.195	-2.486	30	10	AAEE	
N#CCC[C@H](N)[C@@H](O)CO	1952705607	BSWFYWHIPAIMTA-WDSKDSINSA-N	144.174	-1.029	30	10	AAEE	
C#CC(=O)N1C[C@H](N)[C@@H]2COC[C@H]21	1954364366	GVMMGZJGFZBWQJ-BIIVOSGPSA-N	180.207	-1.196	30	10	AAEE	
C#CCC(=O)N(C)[C@H]1CC(=O)NC1=O	1956858757	PZHDESCUUFRRPH-LURJTMIESA-N	194.190	-1.117	30	10	AAEE	
C#C[C@@H]1COCCN1C(=O)[C@H](O)CN	2209894007	WIKPIQDJRUIQMF-HTQZYQBOSA-N	198.222	-1.833	30	10	AAEE	
N#C[C@@]12CN(C(=N)NN)C[C@H]1CCO2	2209929374	WRDYPMSJGAFPEU-HTRCEHHLSA-N	195.226	-1.001	30	10	AAEE	
CC#CCN1C[C@H](O)[C@H](O)[C@H](CO)C1	2242221021	KCVKSVSDNWZLPH-LPEHRKFASA-N	199.250	-1.344	30	10	AAEE	
O=C(CO)/C(O)=C/[C@@H](O)CO	140782570	YFPLIJPMOFVJPV-BPKBADJQSA-N	162.141	-1.657	30	10	AAEE	
N#CCCC(=O)[C@@H]1OC[C@@H](O)[C@H]1O	212543696	DCRGBGRWWMYJFV-PRJMDXOYSA-N	185.179	-1.020	30	10	AAEE	
NC(=O)[C@H](O)[C@H](O)C(=O)NO	238556454	UYLXPIBHSGJGBL-NCGGTJAESA-N	164.117	-3.301	30	10	AAEE	
N#C[C@@H]1S[C@H](CO)[C@@H](O)[C@H]1O	255987103	MCYMGESMEKDINR-BGPJRJDNSA-N	175.209	-1.292	30	10	AAEE	
NC[C@@H](S)C(N)=O	306356044	JTUSJDFBEWMNPM-UWTATZPHSA-N	120.177	-1.271	30	10	AAEE	
O=C(Cn1c(O)nccc1=O)NO	306585410	KBGHXIWMYPMTGK-UHFFFAOYSA-N	185.139	-1.546	30	10	AAEE	
O=C(/C=C\[C@@H](O)CO)CO	383700063	JRGCJZUUVRTGIZ-HVBDUXJMSA-N	146.142	-1.543	30	10	AAEE	
C#CCNC(=O)CNC(=O)[C@H](C)O	388288366	SVKKKPTYTUOLGT-LURJTMIESA-N	184.195	-1.767	30	10	AAEE	
CON=C1[C@H](O)CO[C@@H](OC)[C@H]1O	388584108	GXMQZVLJDFCZSB-PRMYIZFSSA-N	191.183	-1.287	30	10	AAEE	
C[C@H](O)C(=O)N(C)[C-]1NC#CN1C	642844319	CMPJDXRORWWQDB-LURJTMIESA-N	182.203	-1.274	30	10	AAEE	
C[C@@H](NC(=O)CC#N)[C@H](O)CO	705013114	ARWUBLVCWDZYNF-PHDIDXHHSA-N	172.184	-1.242	30	10	AAEE	
C[C@H](CCO)NC(=O)C#CCN	717449661	RWRWIAAQCIPONO-SSDOTTSWSA-N	170.212	-1.164	30	10	AAEE	
C#CC[C@H](CO)N1CC[C@H](N)C1=O	717781173	JEINOBMMEOORRA-SFYZADRCSA-N	182.223	-1.070	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H](C)N	718141186	HOTDQZZVPGWCSQ-PHDIDXHHSA-N	156.185	-1.556	30	10	AAEE	
NC(=O)[C@@H](N)CC[C@H]1CO1	718509584	WIHPXKXVWMJYRD-WHFBIAKZSA-N	144.174	-1.022	30	10	AAEE	
O=C1NC(=NC2[C@@H]3CNC[C@@H]23)NC1=O	722116435	OWTRIMSPOLESMY-QWWZWVQMSA-N	194.194	-2.194	30	10	AAEE	
CN1C#CN[C-]1[C@@H]1CNC[C@@H]1O	885288702	PLXVZLZVOZROPY-RQJHMYQMSA-N	166.204	-1.490	30	10	AAEE	
C[C-]1C#C/C(=N/C2(CN)COC2)NN1	885687690	GMVICRUHHQGPIB-UHFFFAOYSA-N	193.230	-1.224	30	10	AAEE	
O[C@@H]1COCCN(C[C-]2C#CON2)C1	885892402	CQECRFZDOYDYPH-VIFPVBQESA-N	197.214	-1.293	30	10	AAEE	
C#CC(C)(C)NC(=O)[C@@H](O)CN	1880590798	MUOZKZWGUUQYPK-LURJTMIESA-N	170.212	-1.166	30	10	AAEE	
Cn1nnc(COCC#CCN)n1	1881941762	NFRKDOREZFPMGR-UHFFFAOYSA-N	181.199	-1.311	30	10	AAEE	
C=C[C@H](NC(=O)C#CCN)C(=O)O	1882536769	OWCURWKWWJTSFW-LURJTMIESA-N	182.179	-1.296	30	10	AAEE	
C=C[C@@H](N)C(=O)NC[C@@H]1CNC(=O)O1	1886813505	WPSLSJOHBMCFJK-PHDIDXHHSA-N	199.210	-1.276	30	10	AAEE	
C#C[C@@]1(O)CCN(C[C@@H](N)CCO)C1	1890397661	UPZOJSMKBCTYBC-VHSXEESVSA-N	198.266	-1.234	30	10	AAEE	
COCC#C[C@H](N)[C@H](CN)OC	1893536877	KDOKVXJRROOODA-YUMQZZPRSA-N	172.228	-1.063	30	10	AAEE	
CN(C(=O)C(=O)NCC#N)C1COC1	1915681490	CZFNXNQZZSILHH-UHFFFAOYSA-N	197.194	-1.517	30	10	AAEE	
CN=C(NC)N(C)CCC(N)=O	1921764894	OOCLEOOCCPIIIO-UHFFFAOYSA-N	172.232	-1.001	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H]1CCO1	1923786732	CGPGDYRZODHJET-RQJHMYQMSA-N	169.180	-1.114	30	10	AAEE	
C#C[C@]1(O)CCN([C@H]2COC[C@H]2N)C1	1928973061	SNJSKWKXATZAKH-UTLUCORTSA-N	196.250	-1.218	30	10	AAEE	
C#C[C@@H]1CCN1C[C@]1(O)CNC[C@H]1O	1935269945	YPSBSKRNTQUHNE-OPRDCNLKSA-N	196.250	-1.611	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H]1C[C@H](O)CN1	1956425134	IZIVOIVOXDVFPG-BIIVOSGPSA-N	198.222	-2.181	30	10	AAEE	
C#CCNC(=O)CNC(=O)[C@H](C)OC	1962768609	KRIZWZSWBJYEJG-ZETCQYMHSA-N	198.222	-1.113	30	10	AAEE	
C=C(CO)CCNC(CO)CO	2209088180	BXEGZBVTRXSHMI-UHFFFAOYSA-N	175.228	-1.132	30	10	AAEE	
COCC#C[C@H](Cn1cnnn1)NN	2209744916	RSVAAIYAHDBJIW-SSDOTTSWSA-N	196.214	-1.845	30	10	AAEE	
C=CCN(OC)C(=O)[C@H](O)CN	2241795550	CMXVNNQPNIOMCB-ZCFIWIBFSA-N	174.200	-1.118	30	10	AAEE	
O=C1NN[C@H](S)C(=O)N1	26893273	HKGBWOBCTZPCRV-UWTATZPHSA-N	147.159	-1.414	30	10	AAEE	
C#Cn1c(=O)cc(N)[nH]c1=O	117606432	DREXTGZQYLMPOT-UHFFFAOYSA-N	151.125	-1.442	30	10	AAEE	
C=CC[C@@H](N)C(=O)NCC(=O)NC	128207059	XBNDGZDFZKIJDG-ZCFIWIBFSA-N	185.227	-1.248	30	10	AAEE	
COC(=O)CNC(=O)C[N+](=O)[O-]	164975430	BNFHFYSYWOBECE-UHFFFAOYSA-N	176.128	-1.448	30	10	AAEE	
NC(=O)[C@H]1CC(=O)N(O)C1=O	217613220	NYZNFKXVEZWJFK-UWTATZPHSA-N	158.113	-1.764	30	10	AAEE	
O=C(/C=C\[C@H](O)CO)CO	224891555	JRGCJZUUVRTGIZ-ZONQLWFESA-N	146.142	-1.543	30	10	AAEE	
C#CC[C@H](N)C(=O)N1C[C@H](O)[C@@H](O)C1	236301525	TVEWQEZFZTZTTG-FXQIFTODSA-N	198.222	-2.099	30	10	AAEE	
C[C@@H](N)NC(=O)C#N	259900377	BBWRPQRFTPXEKK-VKHMYHEASA-N	113.120	-1.069	30	10	AAEE	
CN(Cc1nncn1C)/C(N)=N/O	306196052	LSOJNVLHNJVLKA-UHFFFAOYSA-N	184.203	-1.049	30	10	AAEE	
O=[S@]1OC[C@@H]2OC[C@@H](O)[C@H]2O1	306334234	FXVVITKPJXVMEF-MQSZILRYSA-N	180.181	-1.260	30	10	AAEE	
C#CCN(C)CC(=O)NC(N)=O	306928521	YLNMNNGFCSKCAF-UHFFFAOYSA-N	169.184	-1.254	30	10	AAEE	
CN(CCC=O)C(CO)CO	307884590	TVURMVIIFAANMR-UHFFFAOYSA-N	161.201	-1.140	30	10	AAEE	
O=CC(O)(O)[C@H](O)[C@@H](O)[C@H](O)CO	308117849	XNCXMMBZUBPQDV-MROZADKFSA-N	196.155	-4.059	30	10	AAEE	
N[C@@]1([C]2NC#CN2)CCOC1	642817614	UNDLNNVDQRXJMG-ZETCQYMHSA-N	152.177	-1.295	30	10	AAEE	
CN1C#C[C-](CN2CC(CO)C2)N1	642821374	KWWQQCKLWPFLHZ-UHFFFAOYSA-N	180.231	-1.147	30	10	AAEE	
OCC#CCN[C@@H]1COC[C@@H]1O	717556226	UHZDIUXULHITCD-SFYZADRCSA-N	171.196	-1.669	30	10	AAEE	
C#CC[C@H](CO)NC1CNC1	717739348	IQYFZHCXNVYQGG-SSDOTTSWSA-N	154.213	-1.068	30	10	AAEE	
CC#CC[C@H](CO)N1C[C@@H](N)C1=O	717757504	BVMFHDBWNTXORS-HTQZYQBOSA-N	182.223	-1.070	30	10	AAEE	
C1#C[C-](CNN2CCOCC2)NO1	885429603	RZVAJVULTMHREE-UHFFFAOYSA-N	182.203	-1.149	30	10	AAEE	
C/[N+](CCO)=C1/N=C=C(F)[C-](N)N1	885494009	PFVIBTSDTVXMJY-UHFFFAOYSA-O	186.190	-1.449	30	10	AAEE	
C#C[C@@H](C)OC(=O)[C-]1NC#CN=C1N	885573009	HDSVGGFANSIZJI-ZCFIWIBFSA-N	190.182	-1.038	30	10	AAEE	
C[C-]1NC#CN1CCN1NN=C=C1N	885594416	YLRQVHQPUSBFRC-UHFFFAOYSA-N	191.218	-1.476	30	10	AAEE	
C#CCNC(=O)C1=C=C(C(=O)O)ON1	885663605	YSHJTKAYTIOABX-UHFFFAOYSA-N	194.146	-1.278	30	10	AAEE	
O[C@@H]1CCOC[C@H]1NC[C-]1C#CON1	885892528	XYEANDRYMFAJHA-RKDXNWHRSA-N	197.214	-1.247	30	10	AAEE	
C#C[C@@H](CO)NC(=O)Cc1nc[nH]n1	1261877923	WXWPBVRZWHZGRG-LURJTMIESA-N	194.194	-1.543	30	10	AAEE	
CC[C@@H](CO)NC(=O)[C@@H](O)C=O	1866087327	AHYHSFOXBBYDKZ-WDSKDSINSA-N	175.184	-1.567	30	10	AAEE	
C[C@H](N)[C@@H](O)C(=O)N(C)O	1880009081	MJQMSKGLRIRXJT-IUYQGCFVSA-N	148.162	-1.458	30	10	AAEE	
O=CCN1C[C@H](O)[C@@H](O)[C@H]1CF	1881588235	KPZLBKFYFKHAHC-VQVTYTSYSA-N	177.175	-1.439	30	10	AAEE	
NC[C@@H]1C[C@@H]1N=C1NC(=O)C(=O)N1	1882181650	WZJZHJPXUAHMIE-IMJSIDKUSA-N	182.183	-2.064	30	10	AAEE	
C=C1CN(CC(CO)(CO)CO)C1	1882210704	VBISNTVPQOKJFI-UHFFFAOYSA-N	187.239	-1.179	30	10	AAEE	
C#CCOCC(=O)N[C@H](CN)CO	1882744658	IOHDDVBFRKOPKI-SSDOTTSWSA-N	186.211	-1.928	30	10	AAEE	
C[C@H](C#N)CNC(=O)[C@@H](CN)CO	1882800567	FFHSGJTVLZWHLN-RQJHMYQMSA-N	185.227	-1.171	30	10	AAEE	
C=C[C@@H](N)C(=O)N1CCNC(=O)[C@@H]1C	1886067516	SBFXAHBNWNHDLU-NKWVEPMBSA-N	197.238	-1.153	30	10	AAEE	
C=C[C@H](N)C(=O)NC[C@]1(C)CC(=O)N1	1905637425	LEBPUUINYZOBDP-RCOVLWMOSA-N	197.238	-1.106	30	10	AAEE	
CN=C1NC[C@H](O)CN1C	1923413220	FLMJEMSYOCRBKM-YFKPBYRVSA-N	143.190	-1.132	30	10	AAEE	
C=C[C@H](O)C(=O)N1CNC(=O)C1	1923814993	YOAOVTAWIZPXJG-YFKPBYRVSA-N	170.168	-1.551	30	10	AAEE	
O=C[C@H](O)[C@@H]1CCN1	1930842816	HRQVEZFPJAVTCG-WHFBIAKZSA-N	115.132	-1.092	30	10	AAEE	
C#CCN(CCO)C(=O)CCN	1933469251	PDQLNBRLQZHHBE-UHFFFAOYSA-N	170.212	-1.211	30	10	AAEE	
OCC#CCOC[C@H]1CNCCO1	1934401363	POADPESOQHLSMH-SECBINFHSA-N	185.223	-1.013	30	10	AAEE	
C=C1C[C@@H]1CNC(=O)[C@@H](N)CO	1953479079	STBBHKQXWCTEJW-RQJHMYQMSA-N	170.212	-1.002	30	10	AAEE	
CS(=O)(=O)NCCNCC#N	35797816	QMGRWGVRBKLCKI-UHFFFAOYSA-N	177.229	-1.351	30	10	AAEE	
C=CCN[C@@H]1CS(=O)(=O)C[C@H]1O	37487407	PYSNQHPIPHSYDH-RNFRBKRXSA-N	191.252	-1.080	30	10	AAEE	
C#CCNC(=O)C(=O)N1CCNCC1	82637449	MVKFRNIMWJCFQZ-UHFFFAOYSA-N	195.222	-1.832	30	10	AAEE	
COC(=O)[C@H](N/C(N)=N/N)C(C)C	82955714	MKOVLIAYLGAXCO-RXMQYKEDSA-N	188.231	-1.038	30	10	AAEE	
O=c1cc(C#CCO)cnn1CO	90716264	MZJOETKHMBEMTK-UHFFFAOYSA-N	180.163	-1.463	30	10	AAEE	
CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C=O	142847401	MZGVEPPVMFYCJT-QYNIQEEDSA-N	192.167	-2.169	30	10	AAEE	
N#[N+][C@@H]1C(=O)NC(O)=N[C@@H]1O	143952491	PUYKEMWEOPKTPQ-NHYDCYSISA-O	157.109	-1.430	30	10	AAEE	
O=C1N[C@@H](CO)C[C@@H]2C[C@]12[N+](=O)[O-]	197929900	ZLRCCEGCKNQUIV-WYDQCIBASA-N	186.167	-1.097	30	10	AAEE	
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C[C@@H](OS(=O)(=O)O)[C@H](O)C=O	238413280	RBZWZBIJVBFPJM-QWWZWVQMSA-N	184.169	-1.246	30	10	AAEE	
C[C@@H](CN1CCNC[C@H]1C#N)C(N)=O	252545600	JMIMQEQBHBJZCP-JGVFFNPUSA-N	196.254	-1.095	30	10	AAEE	
C#CCC(=O)N[C@H](C(=O)O)[C@@H](C)O	300348972	VUGWATGJZPMWRY-VDTYLAMSSA-N	185.179	-1.040	30	10	AAEE	
C[N+](C)(C=O)C(N)(N)C(=O)O	306414606	XCMRWLMFUJRNMW-UHFFFAOYSA-O	162.169	-2.125	30	10	AAEE	
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CN/C(=N\N)N[C@@H]1CONC1=O	307160714	JYMCDOCRHKYWON-GSVOUGTGSA-N	173.176	-2.545	30	10	AAEE	
CN1C[C@@H](C(=O)NO)CC1=O	307403973	CFZJXSNBUFWOPB-BYPYZUCNSA-N	158.157	-1.030	30	10	AAEE	
N#CCNC(=O)CSCC(N)=O	308068447	ABCJRGWKJVFOJW-UHFFFAOYSA-N	187.224	-1.155	30	10	AAEE	
C#CC(=O)NC[C@H]1CN2CCN1CC2	606266251	DZHWCSHKRHTYTQ-VIFPVBQESA-N	193.250	-1.264	30	10	AAEE	
C[C@H](CO)CN1C#CNN1	642866374	DCBBEWBLGYMSKS-LURJTMIESA-N	141.174	-1.142	30	10	AAEE	
C[C@@H]1CN(C(=O)C#CCN)C[C@H]1O	642870060	CGJPBPOWZOLKNK-HTQZYQBOSA-N	182.223	-1.212	30	10	AAEE	
CN1CCN(C[C@H](O)CO)[C@@H](C#N)C1	685973183	DOIJPNGLGAPJJO-IUCAKERBSA-N	199.254	-1.521	30	10	AAEE	
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C#CCONC(=O)[C@H](N)CN(C)C	702342369	LYXDNLBYPBWELR-SSDOTTSWSA-N	185.227	-1.444	30	10	AAEE	
CC#CC(=O)N[C@H]1CCNC[C@H]1O	710444846	LGTZMYNEFQZRKH-JGVFFNPUSA-N	182.223	-1.151	30	10	AAEE	
N[C@H]1C[C@H](C(=O)NCC#CC(=O)O)C1	717426564	GAZUQVPEUFOSRK-LJGSYFOKSA-N	196.206	-1.072	30	10	AAEE	
CC(=O)N/C(=C/[C]1C#CNN1)C(=O)O	885212924	ZUVXIXLSJKLZTK-UHFFFAOYSA-N	194.170	-1.308	30	10	AAEE	
C[C-]1C#CNN=C1N[C@@H]1CONC1=O	885666810	ZDFIEBNDGWSJHX-ZCFIWIBFSA-N	193.186	-1.522	30	10	AAEE	
C#CCCC(=O)NN1CNNC1=O	952959669	FTPIYCRAZXECPL-UHFFFAOYSA-N	182.183	-1.082	30	10	AAEE	
N#C[C@H](CO)NC(=O)[C@H]1CCNC1=O	1157963809	QSFLXCJPPGVOCY-RITPCOANSA-N	197.194	-1.877	30	10	AAEE	
CO[C@H]1[C@@H](C(=O)NO)NC[C@H]1OC	1877999292	XFMRUCHBFAODJI-NGJCXOISSA-N	190.199	-1.506	30	10	AAEE	
C#C[C@H](CCS(C)(=O)=O)NN	1880161102	KZOTUEZBRYODMK-ZCFIWIBFSA-N	176.241	-1.114	30	10	AAEE	
CN(O)C(=O)[C@@H]1NCC[C@H](O)[C@@H]1O	1882581364	NYAOGSHGFKABJZ-JKUQZMGJSA-N	190.199	-2.082	30	10	AAEE	
C[C@H](F)[C@H](N)C(=O)N(O)CC(=O)O	1883016847	NAGVEGOATIQVNX-UCORVYFPSA-N	194.162	-1.026	30	10	AAEE	
C=C(CCN)CN=c1nn[nH]n1C	1883612104	RSSGJEJKMMYXCJ-UHFFFAOYSA-N	182.231	-1.051	30	10	AAEE	
CN(C)CC1(O)CN(CC#CCO)C1	1892494184	SSNYJRKXNVUFOG-UHFFFAOYSA-N	198.266	-1.410	30	10	AAEE	
C#CCN(CC)C[C@@H]1NC[C@H](O)[C@@H]1O	1900249478	YQCPLYMZLVDCSP-LPEHRKFASA-N	198.266	-1.365	30	10	AAEE	
OCCN=C1N[C@H]2COC[C@@H]2N1	1923829918	MMRXSAHTHPALBI-WDSKDSINSA-N	171.200	-1.705	30	10	AAEE	
COC(=O)[C@H](O)CNOCC#N	1930363562	KYEULDJJHFTSBS-RXMQYKEDSA-N	174.156	-1.435	30	10	AAEE	
CN(C)C[C@@H](N)C(=O)NOCC#N	1930363876	OXCQUMWOZJNXNW-ZCFIWIBFSA-N	186.215	-1.553	30	10	AAEE	
CN=C(NN)[C@H]1CCS1(=O)=O	1930851987	DJLBCLLETZRICQ-SCSAIBSYSA-N	177.229	-1.335	30	10	AAEE	
CC1(C(=O)NO)CS(=O)(=O)C1	1933077942	GENWRUCNBJWGID-UHFFFAOYSA-N	179.197	-1.074	30	10	AAEE	
O=C(O)[C@]1(CC#CCO)C[C@@H](O)CN1	1934400037	ARORPSQIYGDTRY-APPZFPTMSA-N	199.206	-1.450	30	10	AAEE	
C#CCN[C@@H](CO)[C@H](C)O	1953174801	ZXNVBYDABWKDLB-BQBZGAKWSA-N	143.186	-1.049	30	10	AAEE	
C[C@@H](C=O)N(C)[C@H]1CC(=O)NC1=O	1954037450	WAGXYIRRFJCITH-WDSKDSINSA-N	184.195	-1.079	30	10	AAEE	
C#CC1(O)CN(C[C@H](N)[C@@H](C)O)C1	1954249973	LJOOOAFGVYXMDR-SFYZADRCSA-N	184.239	-1.626	30	10	AAEE	
CN=C(NN)N1CC(=O)N[C@@H]2CC[C@@H]21	1956627003	HVZWTXXDRLSPCR-RITPCOANSA-N	197.242	-1.602	30	10	AAEE	
C#CC#CCNC(=O)[C@@H](N)CN(C)C	1957135927	BGYXPGBRDXVKNX-VIFPVBQESA-N	193.250	-1.372	30	10	AAEE	
C[C@@H](C#N)C(=O)NC[C@@H]1CNC[C@@H]1O	1957290409	XDOJSBXFXGDQML-FXQIFTODSA-N	197.238	-1.157	30	10	AAEE	
C#C[C@@H]1COCCN1C[C@H](O)CN	2209321831	GNLHPOQTECXJST-RKDXNWHRSA-N	184.239	-1.360	30	10	AAEE	
C#CC(=O)N(CCN)CCN(C)C	2241373030	IKQMNQAUKVNFIQ-UHFFFAOYSA-N	183.255	-1.032	30	10	AAEE	
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)/C=N/O	13507638	FQDOAQMGAIINEJ-LJVFLWCUSA-N	195.171	-3.118	30	10	AAEE	in-vitro
CC(=O)N[C@@](C)(C#N)C(=O)NC(N)=O	75600270	RSFIURTTZCYLKD-ZETCQYMHSA-N	198.182	-1.400	30	10	AAEE	
C[C@H](N/C(N)=N/N)C(=O)N(C)C	82955765	FJKIUWYRZBHLPL-BYPYZUCNSA-N	173.220	-1.759	30	10	AAEE	
O=CC1NCCN1	115493906	XUGOKCJWUPUYJO-UHFFFAOYSA-N	100.121	-1.296	30	10	AAEE	
O=C[C@H](O)[C@H](O)OP(=O)(O)O	238714832	BJOZAVFUJAFEJJ-STHAYSLISA-N	186.056	-2.026	30	10	AAEE	
N#C[C@@H](N)CCN1CC(=O)NCC1=O	261079300	RLEOZLIQMXBXGW-LURJTMIESA-N	196.210	-1.814	30	10	AAEE	
N#C[C@@H]1CN([C@@H]2CNC[C@H]2O)CCO1	306437634	LZODXTHJDQUKNM-IWSPIJDZSA-N	197.238	-1.457	30	10	AAEE	
C#CCN/C(=N\C)NCCO	306575316	SHZCTTGGJKLOGC-UHFFFAOYSA-N	155.201	-1.223	30	10	AAEE	
C[C@@H]1NC(=O)[C@H]([N+](=O)[O-])[C@@H](N)N1	307463000	GJOQILUJZRYISG-NUNKFHFFSA-N	174.160	-2.018	30	10	AAEE	
C/N=C(\NC)N[C@H]1CCC(=O)NC1=O	307504142	PEQPFLBRNYWHBV-YFKPBYRVSA-N	198.226	-1.414	30	10	AAEE	
COC[C@@H](O)[C@H](C[C@H](O)C=O)OC	308046941	HJJMKNQEKLQERK-RNJXMRFFSA-N	192.211	-1.041	30	10	AAEE	
OC[C@@H]1O[C@H](O)C(=NO)[C@H](O)[C@H]1O	308124203	AAWVLDHDEPWXJU-RARCZQNLSA-N	193.155	-2.752	30	10	AAEE	
NC(=O)[C@]1(O)CCN(CCC=O)C1	379347288	ZOKBUVWSOPVPCW-QMMMGPOBSA-N	186.211	-1.503	30	10	AAEE	
C#CCN(CC)C[C@@H](N)C(N)=O	382483286	RGSBWLNJSUCBBL-SSDOTTSWSA-N	169.228	-1.246	30	10	AAEE	
C[C@H](O)C1CN(C[C]2NC#CN2)C1	642872968	YEJOJRQHJWAHDX-ZETCQYMHSA-N	180.231	-1.100	30	10	AAEE	
O=C1C=CC(=O)N1CC[C]1NC#CN1	885205969	YFWFBYYNIKVHGV-UHFFFAOYSA-N	190.182	-1.098	30	10	AAEE	
COC1=C([C@@H](C)NN)NC#CN1	885299187	WFJLABREXPKGGW-RXMQYKEDSA-N	168.200	-1.235	30	10	AAEE	
CN1C#CN[C-]1[C@@H](NN)[C@@H]1CCCO1	885815499	MYHALPQRMYEKGQ-YUMQZZPRSA-N	195.246	-1.060	30	10	AAEE	
CN1C#C[C-]([C@H](N)[C@@H]2COCCO2)N1	885849890	CIVSWHHDMQJXEQ-IUCAKERBSA-N	196.230	-1.328	30	10	AAEE	
N#C[C@@H]1CNN2[C@H](N)CC(=O)N[C@H]12	953073202	QAHMBWBBHGLHRF-ZDLURKLDSA-N	181.199	-1.923	30	10	AAEE	
O=CCS[C@@H]1NN[C@H]2NCNN21	953106267	ISTGUSXGKWCWBA-RFZPGFLSSA-N	189.244	-2.039	30	10	AAEE	
C=C[C@@H](N)C(=O)NC[C@H](O)CO	1880949980	UXIMYSOTVBPCAC-NTSWFWBYSA-N	174.200	-2.031	30	10	AAEE	
N[C@H](C(=O)NO)C1CS(=O)(=O)C1	1881413752	OYOFPPMQRYDEKH-BYPYZUCNSA-N	194.212	-2.136	30	10	AAEE	
C#CCNC(=O)CNC(=O)CON	1882884351	JFYWVOARPVQHRP-UHFFFAOYSA-N	185.183	-2.258	30	10	AAEE	
NCC#CC(=O)N1CC2(CC[C@H]2O)C1	1885319005	UPNWMLWJYWVLNH-MRVPVSSYSA-N	194.234	-1.068	30	10	AAEE	
C=C[C@@H](N)C(=O)NCc1nnnn1C	1886069266	LMZLXFKZECWFEZ-RXMQYKEDSA-N	196.214	-1.660	30	10	AAEE	
C#CCC(=O)N1CC([C@@H](O)CO)C1	1887170597	FNNXTQSCBSBZCK-QMMMGPOBSA-N	183.207	-1.179	30	10	AAEE	
C#CCNC(=O)COCC1(N)COC1	1887895002	KLEBAUJUCAPNOK-UHFFFAOYSA-N	198.222	-1.520	30	10	AAEE	
C#CC1CN(C[C@H](N)C(=O)O)C1	1892386167	PEQNRMOTLCXGGV-ZETCQYMHSA-N	168.196	-1.037	30	10	AAEE	
CN=C(NN)NCCn1cnnn1	1928854986	PRNCGNQFXQWGGX-UHFFFAOYSA-N	184.207	-2.288	30	10	AAEE	
C[C@@](O)(C=O)C1CS(=O)(=O)C1	1929811423	BKYZRAAHLKXLPN-ZCFIWIBFSA-N	178.209	-1.019	30	10	AAEE	
C#CC(=O)NC[C@@H]1COC[C@H]1O	1933388172	CDYGWRIGZVIAIQ-RNFRBKRXSA-N	169.180	-1.257	30	10	AAEE	
CN1C[C@H](O)[C@H](n2cnc(C#N)n2)C1	1935167193	CCBMUXLELONNFY-RQJHMYQMSA-N	193.210	-1.003	30	10	AAEE	
C#C[C@H](CO)NC[C@@H]1COCCN1	1954094565	XIYMWZNQNPYVIX-RKDXNWHRSA-N	184.239	-1.442	30	10	AAEE	
C#CC(=O)N[C@@H]1[C@H]2CS(=O)(=O)C[C@H]21	1954221661	MQYQVKHZGDTGLO-BDINMYNLSA-N	199.231	-1.221	30	10	AAEE	
C#CC#CCNC(=O)[C@@H](N)[C@H](C)O	1954252967	HAEHXEVGHOSDPD-YUMQZZPRSA-N	180.207	-1.553	30	10	AAEE	
C#C[C@H]1COCCN1CC(N)=O	2209078761	JDGZOKCGRUGBBI-ZETCQYMHSA-N	168.196	-1.194	30	10	AAEE	
C#C[C@H]1COCCN1C(=O)CN	2209081123	SGRTUWSLTNWYSC-ZETCQYMHSA-N	168.196	-1.194	30	10	AAEE	
COCC#C[C@@H](NN)c1cn(C)nn1	2209734685	AOZYEWAGBGRNOU-SSDOTTSWSA-N	195.226	-1.031	30	10	AAEE	
NCCN[C@H](C=O)CO	82067081	ATSLYIZFABZJIV-RXMQYKEDSA-N	132.163	-1.906	30	10	AAEE	
C=CCNCC(=O)NCCN	86139408	KKLANMNMNMWZPO-UHFFFAOYSA-N	157.217	-1.163	30	10	AAEE	
N#C[C@H](N)CCN1C(=O)CNCC1=O	261100978	YGDCLJGGXRKYJM-ZCFIWIBFSA-N	196.210	-1.814	30	10	AAEE	
N#C[C@@H](CC(N)=O)N1C(=O)CNC1=O	261161066	WZDANWIBOJJJDJ-SCSAIBSYSA-N	196.166	-1.694	30	10	AAEE	
CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1C=O	306236948	OGFGAEPEEIGJAL-BDVNFPICSA-N	176.168	-1.474	30	10	AAEE	
O=C[C@H]1N[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H]1O	307464387	LTHYMMYCSOUVQS-IECVIRLLSA-N	189.167	-3.193	30	10	AAEE	
OCC[C@H](O)[C@@H](O)[C@@H](O)CS	307874140	MDKOYSRMBOGWQN-HCWXCVPCSA-N	182.241	-1.619	30	10	AAEE	
CON=C(C#N)C(=O)NCC(=O)O	383480760	XBBULHJHCHXKRZ-UHFFFAOYSA-N	185.139	-1.287	30	10	AAEE	
C#CCCOC(=O)[C@H](N)CO	706549874	BNYVHTNTLMENLJ-ZCFIWIBFSA-N	157.169	-1.128	30	10	AAEE	
CC(=O)OC(C#N)=NOCC(N)=O	713302115	HHJCHKSSXPCJAE-UHFFFAOYSA-N	185.139	-1.112	30	10	AAEE	
C#CC[C@H](NC(=O)C#CCN)C(=O)O	717528490	YATMBSSJOCEHKU-ZETCQYMHSA-N	194.190	-1.459	30	10	AAEE	
CCn1nnnc1CNCC#CCO	717543235	GSNCPBJZLGCMDL-UHFFFAOYSA-N	195.226	-1.222	30	10	AAEE	
CN1C[C@@H](NC(=O)C#CCN)C(=O)N1	717567980	LUDHSKHNVSWYKL-ZCFIWIBFSA-N	196.210	-2.590	30	10	AAEE	
NCC#CC(=O)N=C1C#C[C](O)NN1	885206384	LPQRVCWJNNWQTQ-UHFFFAOYSA-N	191.170	-2.153	30	10	AAEE	
O=C(NC[C@H]1C[C@H](O)C1)[C]1C#CNN1	885212721	JYIPVOMHYUUBNF-LJGSYFOKSA-N	194.214	-1.526	30	10	AAEE	
O=C1COCCN1CC#CCO	885305992	DPZJTYKKDZCQNU-UHFFFAOYSA-N	169.180	-1.159	30	10	AAEE	
N=C=C1C#C/C(=N/CC2CNC2)NN1	885541578	UJWOACIDGQJUDQ-UHFFFAOYSA-N	189.222	-1.152	30	10	AAEE	
CN1C#C[C-]([C@H]2NC(=O)CC[C@H]2N)N1	885687576	OSDJPVKEHGBSEZ-MUWHJKNJSA-N	193.230	-1.465	30	10	AAEE	
C=C[C@H](O)CN(CCO)CC(=O)O	1883333733	RZTXYYKKABQNBK-ZETCQYMHSA-N	189.211	-1.088	30	10	AAEE	
C#CC1(OC(=O)[C@H](O)CCN)COC1	1884801885	VOOSAKUTAJWPFT-SSDOTTSWSA-N	199.206	-1.359	30	10	AAEE	
C#C[C@H](N)COc1nnc(O)nc1O	1884831165	MYJHGGHMAHYYOG-BYPYZUCNSA-N	196.166	-1.378	30	10	AAEE	
CC#CC(=O)N1CC2(CNC(=O)N2)C1	1884974494	BCZNKSWOHPAVJZ-UHFFFAOYSA-N	193.206	-1.097	30	10	AAEE	
N#CCS(=O)(=O)NOCCCN	1928518675	ZMHCRWHGTAFWIW-UHFFFAOYSA-N	193.228	-1.290	30	10	AAEE	
COC(=O)C#CCn1cnnn1	1928693604	FCUHIPSXOWDSRM-UHFFFAOYSA-N	166.140	-1.151	30	10	AAEE	
C#C[C@@]1(O)CCCN(C[C@H](N)CO)C1	1931758309	VTIKNIZKJZHAFQ-VHSXEESVSA-N	198.266	-1.234	30	10	AAEE	
OCC#CCN1C[C@@H](O)[C@@H](CO)C1	1934384846	GBYLTURACCMCBL-RKDXNWHRSA-N	185.223	-1.733	30	10	AAEE	
C=C1C[C@H]1CNC(=O)[C@@H](N)CO	1953479076	STBBHKQXWCTEJW-BQBZGAKWSA-N	170.212	-1.002	30	10	AAEE	
NC[C@@]1(O)CCCN(CC#CCO)C1	1955107376	VLOUZNKHGFFWIF-JTQLQIEISA-N	198.266	-1.232	30	10	AAEE	
N#CCONC(=O)[C@H]1CCOC[C@H]1N	1955342651	MNFYPSFAILKBSY-NKWVEPMBSA-N	199.210	-1.078	30	10	AAEE	
C#CCC[C@H](N)C(=O)N[C@H](C)C(N)=O	1955348460	RIJJNVTXLMKZHB-RQJHMYQMSA-N	197.238	-1.283	30	10	AAEE	
CC#C[C@@H](NN)c1nnn(C)n1	2208989639	BEZSTEVGKXRTLS-RXMQYKEDSA-N	166.188	-1.262	30	10	AAEE	
C#C[C@@H](CC)N=c1nnc(=N)[nH][nH]1	2209172966	MJVZGJXYSPRTTJ-YFKPBYRVSA-N	178.199	-1.075	30	10	AAEE	
C[C@H](CO)C(=O)NCC#CC(=O)O	2241246834	QETKTTKRNYKRGU-ZCFIWIBFSA-N	185.179	-1.181	30	10	AAEE	
C#CCN(OC)C(=O)[C@H](CN)CO	2241795161	ATDIYRCTQXOIQF-SSDOTTSWSA-N	186.211	-1.423	30	10	AAEE	
CO[C@@H]([C@H](O)C=O)[C@@H](O)CO	3649961	JNAZNWGFTWHNTH-SRQIZXRXSA-N	164.157	-2.086	30	10	AAEE	
N[C@H]1CN[C@H](C=O)C1	72266177	MGZJPEYBWNQUHM-UHNVWZDZSA-N	114.148	-1.126	30	10	AAEE	
C#CCOC(=O)CNCCO	82689322	UFXDOUZOPYXRAU-UHFFFAOYSA-N	157.169	-1.255	30	10	AAEE	
N/N=C(/N)N1CCS(=O)(=O)CC1	82955208	PJSMCAKZJPFPTJ-UHFFFAOYSA-N	192.244	-2.095	30	10	AAEE	
O=C(C[C@@H]1CNCCO1)NO	85620269	OMLXGZJDACRZFG-RXMQYKEDSA-N	160.173	-1.130	30	10	AAEE	
CC[C@@H](O)[C@H](O)[C@@H](O)C=O	238279765	UEZOSHSWUKFHAQ-SRQIZXRXSA-N	148.158	-1.322	30	10	AAEE	
N#CNN/C=N/C(=N)NC#N	238555211	VXZRCUHFCULCLJ-UHFFFAOYSA-N	151.133	-1.405	30	10	AAEE	
N#CC[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	238655218	HQTLFFJQCKZKHQ-BDVNFPICSA-N	172.184	-2.045	30	10	AAEE	
N#C[C@@H]1COCCN1[C@H]1CNC[C@H]1O	259736020	PRKAGFYVEACWTN-HRDYMLBCSA-N	197.238	-1.457	30	10	AAEE	
O=C1C[C@@H](C(=O)NO)CN1	306566308	SIQLGNHTSUHZJA-GSVOUGTGSA-N	144.130	-1.372	30	10	AAEE	
C[C@@H](N[C@@H]1COC[C@H]1O)/C(N)=N/O	307634266	PLBPBZXIZIXBES-HSUXUTPPSA-N	189.215	-1.529	30	10	AAEE	
NN=C[C@H](N)[C@@H](O)[C@H](O)[C@H](O)CO	308030394	SNUXGKIHLBLRSZ-SLPGGIOYSA-N	193.203	-3.667	30	10	AAEE	
NN=C1OC[C@H](O)[C@@H](O)[C@H]1O	396513229	HRCRCVHPDLSXGU-PZGQECOJSA-N	162.145	-2.629	30	10	AAEE	
CN(C)C[C@@H](N)[C-]1NC#CN1C	642823678	VPFCPRWYQLIOOY-SSDOTTSWSA-N	167.236	-1.182	30	10	AAEE	
Nc1cc(C(=O)NCC#CCO)[nH]n1	717489119	JPWXUCJDOAXVQM-UHFFFAOYSA-N	194.194	-1.283	30	10	AAEE	
C#C[C@@H](CO)NC[C@H]1CCC(=O)N1	718183997	JCLZZMVWUDXTTO-JGVFFNPUSA-N	182.223	-1.151	30	10	AAEE	
CN[C@@H](C)C(=O)N=C1C#C[C](O)NN1	885215157	CZYDIQPMHHDEKX-YFKPBYRVSA-N	195.202	-1.507	30	10	AAEE	
C=C(CO)C(=O)NC[C@H](O)C(N)=O	1448859839	PGFNYIABLCHBLF-YFKPBYRVSA-N	188.183	-2.503	30	10	AAEE	
C=CCOCCNC(=O)[C@H](O)CN	1881769625	ZVGHZLUKACEQOS-SSDOTTSWSA-N	188.227	-1.375	30	10	AAEE	
C[C@@H](C#N)CN(C)C(=O)[C@H](O)CN	1881772449	BFIPSLQJNOREAD-NKWVEPMBSA-N	185.227	-1.076	30	10	AAEE	
NC[C@@H]1C[C@@H](O)CN1CC#CCO	1882313497	MQFKNZYJEVXQRQ-DTWKUNHWSA-N	184.239	-1.624	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@H](CO)[C@@H](C)O	1882537609	ZRMKRWFTZZMLLD-DSYKOEDSSA-N	188.227	-1.642	30	10	AAEE	
N#CC[C@H](O)CN(CCN)CCO	1884121265	JSVDVPBIWKCGGT-QMMMGPOBSA-N	187.243	-1.486	30	10	AAEE	
C#C[C@@]1(O)CCN(C[C@@H](O)CCN)C1	1886236760	SSLZCIHHPLLOEO-VHSXEESVSA-N	198.266	-1.234	30	10	AAEE	
C#CCOCC(=O)NCC#CC(=O)O	1887044157	ZZQGDUKHRWVCEZ-UHFFFAOYSA-N	195.174	-1.160	30	10	AAEE	
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C#CCC(=O)NC[C@@H](N)CO	307657923	SCOHYEYSLNPNJZ-ZCFIWIBFSA-N	156.185	-1.555	30	10	AAEE	
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C[C@@H](C#N)NC(=O)CN1NC#CN1	885367444	YEVQICOBOADRKR-LURJTMIESA-N	179.183	-1.742	30	10	AAEE	
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C=C[C@@H](O)CNCC(=O)NC	1253597900	KUPPHACZYIFCOI-ZCFIWIBFSA-N	158.201	-1.131	30	10	AAEE	
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C#CC1(OC(=O)CNCCO)COC1	1884799958	FUGAKOFPSUWBKN-UHFFFAOYSA-N	199.206	-1.486	30	10	AAEE	
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C#C[C@@H](C)[C@H](Cn1cnnn1)NN	1925438593	XXTNMDWDZLJZFW-RQJHMYQMSA-N	180.215	-1.226	30	10	AAEE	
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C#C[C@@H](O)CN1CC(N)C1	1953167997	ZMOIOGHCKZIXRB-SSDOTTSWSA-N	140.186	-1.377	30	10	AAEE	
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COC(=O)[C@]1([C@H](O)C=O)CCCN1	1954811749	CISVOCLCHZZYAK-HTRCEHHLSA-N	187.195	-1.159	30	10	AAEE	
C#C[C@@H](CO)NC(=O)C[C@@H]1CCN1	1954883841	RZPNIUHAUUNQRM-YUMQZZPRSA-N	182.223	-1.151	30	10	AAEE	
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C#CCNC(=O)[C@@H](N)CS	83323594	KOVOKGSFJNDLLK-YFKPBYRVSA-N	158.226	-1.007	30	10	AAEE	
NN=C(C(N)=O)C(N)=O	104656507	GBTZGRSQFANMAV-UHFFFAOYSA-N	130.107	-2.728	30	10	AAEE	
C=C(CS(=O)(=O)O)C(N)=O	112960921	YDJFNSJFJXJHBG-UHFFFAOYSA-N	165.170	-1.084	30	10	AAEE	
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C#CC(=O)NC(C)(CO)CO	129313048	PFJQXUOEDBLMHC-UHFFFAOYSA-N	157.169	-1.521	30	10	AAEE	
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N#C[C@H](N)Cn1cc(N)nn1	260958216	NDLZHBRCFXTKRF-BYPYZUCNSA-N	152.161	-1.289	30	10	AAEE	
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CC#C[C@]12NC(=O)[C@@H]1COC[C@H]2O	307291016	LEPJBMZFRXSSGI-OOZYFLPDSA-N	181.191	-1.114	30	10	AAEE	
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C#CCC(=O)N[C@H]1CCNC[C@@H]1O	710447315	PQUSMYZZYFBKMI-YUMQZZPRSA-N	182.223	-1.151	30	10	AAEE	
C#C[C@H](CO)N[C@@H](CC)C(N)=O	718160383	DDBJAQMDNDGGNL-RQJHMYQMSA-N	170.212	-1.166	30	10	AAEE	
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CN1CCNC(=O)[C@@H]1C#N	260947311	GGSVSILCFHTKAY-YFKPBYRVSA-N	139.158	-1.060	30	10	AAEE	
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CCCNC(=O)[C]1C#CC(=O)NN1	885199531	MUWJSLNVKJGIIK-UHFFFAOYSA-N	180.187	-1.318	30	10	AAEE	
COC1CN(C2=C(CN)NC#CN2)C1	885687792	ZGFBNUWLKHXKGL-UHFFFAOYSA-N	194.238	-1.444	30	10	AAEE	
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COC[C@](C)(N)C(=O)NOCC#N	1930370114	QSBDKUZMGWSEHP-ZETCQYMHSA-N	187.199	-1.078	30	10	AAEE	
C#C[C@@H]1CCN1S(N)(=O)=O	1931388894	LRKUTODSOOAOAG-RXMQYKEDSA-N	160.198	-1.103	30	10	AAEE	
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C#CC#CCNC(=O)[C@@H]1COCCN1	1957136044	DEAFOADSAFURMZ-VIFPVBQESA-N	192.218	-1.272	30	10	AAEE	
CCn1cnnc1C#CC1(O)CNC1	2209823027	LDPVTPMBVKSXGI-UHFFFAOYSA-N	192.222	-1.016	30	10	AAEE	
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C[C@@H](NOCC#N)C(=O)NC(N)=O	1930358559	CZHFBOPDUNUUDS-SCSAIBSYSA-N	186.171	-1.385	30	10	AAEE	
O=C1NC(=N[C@H](CO)C2CC2)NC1=O	1930716814	WEZZSRLYZPMWCT-RXMQYKEDSA-N	197.194	-1.641	30	10	AAEE	
NC1[C@H]2CN(CC#CCO)C[C@H]12	1953640586	JIBXEEZDTUMKGR-YUMQZZPRSA-N	166.224	-1.129	30	10	AAEE	
N#CCNC(=O)C(=O)N[C@H]1C[C@H]1N	1954223323	LHHYOTRLJGITAI-UHNVWZDZSA-N	182.183	-2.158	30	10	AAEE	
C=C(CN)CN1C[C@@H]2C[C@H]1[C@@H](O)[C@@H]2O	1955549071	MCJGCYROPBLJIF-AXTSPUMRSA-N	198.266	-1.073	30	10	AAEE	
C#CC[C@@H](CO)NC[C@@H]1COCCN1	1956990254	NNOIIVGGKBKWBZ-VHSXEESVSA-N	198.266	-1.051	30	10	AAEE	
OCC#CCN1CC[C@H]1[C@H](O)CO	2241832746	JYEVOCHNSMWXFX-DTWKUNHWSA-N	185.223	-1.590	30	10	AAEE	
O=C1C=CCO[C@@]1(O)C(O)O	5133314	CCBGJZIXYONESN-ZCFIWIBFSA-N	160.125	-1.859	30	10	AAEE	
COCC(=O)N[C@H](C)/C(N)=N\O	48631810	MKVVLMNIHKMVAO-SCSAIBSYSA-N	175.188	-1.116	30	10	AAEE	
NCC#CC(N)=O	79971685	YRKJULPHRGZUQB-UHFFFAOYSA-N	98.105	-1.566	30	10	AAEE	
N[C@H]1/C(=N/O)O[C@H](CO)[C@@H](O)[C@H]1O	106380504	JOZIRTXXPZZQOY-ODBKBUQOSA-N	192.171	-2.786	30	10	AAEE	
O=C[C@H](O)C(CO)CO	196555906	IORVJCLZDRVNNF-YFKPBYRVSA-N	134.131	-1.853	30	10	AAEE	
C=CC[C@H](O)[C@H](NC=O)[C@H](O)CO	215104661	ZDQRCYCRIRWPDN-RNJXMRFFSA-N	189.211	-1.609	30	10	AAEE	
O=C(C[N+](=O)[O-])NCCCO	216680772	IRGAYPTUPCALGE-UHFFFAOYSA-N	162.145	-1.238	30	10	AAEE	
O=C[C@H]1C[C@H](O)C(=O)O1	238711202	MSSQJCOORZXKGK-DMTCNVIQSA-N	130.099	-1.138	30	10	AAEE	
N#C[C@@H]1OCCN[C@H]1C(N)=O	260657949	VMHMFGKZEGLSKX-CRCLSJGQSA-N	155.157	-1.648	30	10	AAEE	
N#C[C@@H]1[C@H](O)[C@H](O)[C@H](O)CN1N=O	307525703	RGEJWJKKVFTUKW-ARQDHWQXSA-N	187.155	-2.042	30	10	AAEE	
C=CC[C@H](CO)NS(N)(=O)=O	388109023	ZMWCXVKEFWLPES-RXMQYKEDSA-N	180.229	-1.284	30	10	AAEE	
CON=CC[C@@H](O)[C@H](O)[C@H](O)CO	388210719	PGFMHBOWDLRLOE-QYNIQEEDSA-N	193.199	-1.916	30	10	AAEE	
C=C1CN(C[C@@H](N)C(N)=O)C1	575460641	LHXIIIDJPDUVOM-ZCFIWIBFSA-N	155.201	-1.329	30	10	AAEE	
C#C[C@@](C)(O)C1=C=[N+](C)NN1	642847966	OZERNMSNOOCAKX-SSDOTTSWSA-N	152.177	-1.411	30	10	AAEE	
CO[C@]1(C)C[C@@H]1N=C1NC(=O)C(=O)N1	694429992	HWXTZOSNAFWMTA-RNHFCUEFSA-N	197.194	-1.234	30	10	AAEE	
COCC#CCNC[C@@H](O)[C@H](C)O	717423578	SBSVPKOCNMHPKO-DTWKUNHWSA-N	187.239	-1.033	30	10	AAEE	
CC(C)[C@H](NC(=O)C#CCN)C(N)=O	717564110	NADZMDZQYIOWIY-QMMMGPOBSA-N	197.238	-1.425	30	10	AAEE	
C#CC[C@H](O)CNCCO	717896927	BWHYIRWSHBZNHY-ZETCQYMHSA-N	143.186	-1.048	30	10	AAEE	
CC[N+]1=C=C([C@H](N)[C]2NC#CN2)NN1	885206404	HWJQIURUAAIXPM-ZETCQYMHSA-N	192.226	-2.477	30	10	AAEE	
O[C@@H]1COC[C@@H]1N1C#CNN1	885249848	WOPRVEQCVQGBCB-NTSWFWBYSA-N	155.157	-2.011	30	10	AAEE	
C[C@@H](N)[C-]1NN/C(=C2/C#CC#CN2)O1	885559036	MWNBYUBVOLNCGU-LPWOPMKCSA-N	189.198	-1.316	30	10	AAEE	
CNCC1=NO/C(=C2\C#CN(C)N2)N1	885615477	VKVQTDOGIIEALU-SOFGYWHQSA-N	193.210	-1.281	30	10	AAEE	
C=C[C@H](N)C(=O)N1CC(O)C1	1880288954	GJPLTAKQQUKCLW-LURJTMIESA-N	156.185	-1.297	30	10	AAEE	
C#CC(=O)NCC1(CN)COC1	1880587760	YAHOQTCWSRRMHD-UHFFFAOYSA-N	168.196	-1.289	30	10	AAEE	
C=C1C[C@H]1CNC(=O)[C@@H](O)CN	1880597850	NNDDSGZCTRMQDW-BQBZGAKWSA-N	170.212	-1.002	30	10	AAEE	
C=C1COC[C@@H]1NC(=O)[C@@H](O)CN	1881769090	RYGTXUZUOKUQFP-BQBZGAKWSA-N	186.211	-1.623	30	10	AAEE	
NC[C@]1(CC#CCO)COC[C@H]1O	1882760337	HEODXSSHAZHDRC-RKDXNWHRSA-N	185.223	-1.292	30	10	AAEE	
Cn1cnn(C[C@H](O)CC#N)c1=O	1884121735	VLTCOHJAHPAIOV-ZCFIWIBFSA-N	182.183	-1.144	30	10	AAEE	
CN=C(NC)N(C)CC(=O)NC	1921810354	RLMQBVKXEHXUQQ-UHFFFAOYSA-N	172.232	-1.131	30	10	AAEE	
N#CCNC(=O)CN1CCN[C@H]2C[C@H]21	1931886147	DKFYCVFGDAUVGK-JGVFFNPUSA-N	194.238	-1.328	30	10	AAEE	
C#C[C@@]1(O)CCN(C[C@H](N)[C@H](C)O)C1	1957357936	AQJRMHCICZKHLW-LPEHRKFASA-N	198.266	-1.236	30	10	AAEE	
C=CCN=c1nnc(=N)[nH][nH]1	2208940397	RABIURFQWZPCKP-UHFFFAOYSA-N	152.161	-1.301	30	10	AAEE	
N#CCC(=O)N1CC(O)(CCO)C1	2241809734	YDAIFEJMDZNNAM-UHFFFAOYSA-N	184.195	-1.144	30	10	AAEE	
C[C@@H](C#N)C(=O)NC1CNCCNC1	2242014866	CHNMJYDBWAUDTC-ZETCQYMHSA-N	196.254	-1.176	30	10	AAEE	
N#CCN1C[C@H](O)[C@H](O)[C@H](CO)C1	2242221869	WFNHTJKFOLPNKV-BIIVOSGPSA-N	186.211	-1.844	30	10	AAEE	
C=C[C@H](O)[C@H](O)[C@@H](O)CO	39038178	OOJKXRODCPMZDZ-ZLUOBGJFSA-N	148.158	-1.753	30	10	AAEE	
N/N=C(\N)N(N)N	59207934	KPTSBKIDIWXFLF-UHFFFAOYSA-N	104.117	-2.776	30	10	AAEE	
CC[C@H](NCC(N)=O)/C(N)=N/O	70604556	VRPDNSAZKSIJKN-BYPYZUCNSA-N	174.204	-1.414	30	10	AAEE	
C#CC(=O)Cn1cc(CN)nn1	135347751	SCAZKFRYZJTBAB-UHFFFAOYSA-N	164.168	-1.061	30	10	AAEE	
C[C@@H](C/N=C(\N)N=C(N)N)N(C)C	216021138	CIMCWMDUYLUVGL-YFKPBYRVSA-N	186.263	-1.475	30	10	AAEE	
C[C@H](CC[S@](C)=O)N/C(N)=N/N	232155821	CXTBASZEIHQERP-KQDJYFMNSA-N	192.288	-1.079	30	10	AAEE	
NC(=O)C1=CC=C(C(=O)N=C(N)N)C1	238602524	JESOLHXZXBZFPE-UHFFFAOYSA-N	194.194	-1.472	30	10	AAEE	
CC(=O)N/C(N)=C1\C(=O)COC1=O	253570630	NWEUFRVQGSHPKB-AATRIKPKSA-N	184.151	-1.581	30	10	AAEE	
N/C(CN[C@H]1COC[C@H]1O)=N\O	307040941	KARDGOXQUUVHCZ-CRCLSJGQSA-N	175.188	-1.918	30	10	AAEE	
C#CCC(=O)NC[C@H](N)CO	307657919	SCOHYEYSLNPNJZ-LURJTMIESA-N	156.185	-1.555	30	10	AAEE	
CCOC(=O)C(=NO)C(N)=O	307801792	PNXUMBZSUXUECY-UHFFFAOYSA-N	160.129	-1.135	30	10	AAEE	
N=C(N)C(=NO)C(=O)O	378988870	ZLMFKIAMJYCTBK-UHFFFAOYSA-N	131.091	-1.163	30	10	AAEE	
C[C@@H](O)CN1CCN2C#CN[C-]2C1	642855320	CRUWNZGLRSIANI-MRVPVSSYSA-N	180.231	-1.004	30	10	AAEE	
C#C[C@]1(O)CCN(C(=O)CCN)C1	708089464	MGEWAHBBPVZZPR-VIFPVBQESA-N	182.223	-1.068	30	10	AAEE	
C=C[C@@H](CO)N[C@@H]1COC[C@H]1O	717543263	HLUMYKMXXAARKE-XLPZGREQSA-N	173.212	-1.117	30	10	AAEE	
OC1CN(C2=NN3NNN=C3C#C2)C1	885590644	KHAALUSQNMFJPM-UHFFFAOYSA-N	192.182	-2.368	30	10	AAEE	
CN1C#C[C-](C(=O)N[C@@H]2CNOC2)N1	885802916	ZNFFPYQCWFVLMQ-ZCFIWIBFSA-N	195.202	-2.051	30	10	AAEE	
C=C(F)CN1C[C@H](O)[C@H](O)[C@H]1CO	1877827610	JWTWPUBEOQOHGZ-GJMOJQLCSA-N	191.202	-1.132	30	10	AAEE	
C=C[C@H](N)C(=O)NCCO	1880051691	RNEKKWXWMIDMDA-YFKPBYRVSA-N	144.174	-1.392	30	10	AAEE	
C#C[C@]1(CO)COCCN1	1887607620	FOTJDRAYMPKYDB-ZETCQYMHSA-N	141.170	-1.030	30	10	AAEE	
C[C@@H](C#N)C(=O)N[C@@]1(CO)CCNC1	1888283024	UUQGXKKGMOFKAD-CBAPKCEASA-N	197.238	-1.013	30	10	AAEE	
C#CCN(CC(N)(CO)CO)C1CC1	1892611495	UWESFXJJTIZQEI-UHFFFAOYSA-N	198.266	-1.234	30	10	AAEE	
COC[C@H](NCCC#N)C(N)=O	1932166384	XDGMQZLPQPHSHF-LURJTMIESA-N	171.200	-1.010	30	10	AAEE	
C[C@@](N)(CC#N)[C@@H](O)CO	1952795764	UELFNUZPZZSSMD-NTSWFWBYSA-N	144.174	-1.029	30	10	AAEE	
N#C[C@H](CN)c1nc(O)nc(O)n1	1953060635	GFKMAUFIFMEELY-VKHMYHEASA-N	181.155	-1.151	30	10	AAEE	
N#CCC(=O)NCC[C@H](N)C(=O)O	1954210804	GFWPYKBQJCSKPT-YFKPBYRVSA-N	185.183	-1.182	30	10	AAEE	
NC(=O)C1(NC2=CC(=O)CC2)CNC1	1955790613	DRAZMKRVYAMFQE-UHFFFAOYSA-N	195.222	-1.350	30	10	AAEE	
C=C(F)CS(=O)(=O)NCC(N)=O	2209082045	WCQUIIVOVQKESS-UHFFFAOYSA-N	196.203	-1.126	30	10	AAEE	
Cc1nn(C)nc1C#CC1(O)CNC1	2242270408	DRBPKKOMAPWYFA-UHFFFAOYSA-N	192.222	-1.191	30	10	AAEE	
C#CC(CO)(CO)NCCC#N	2242274405	FBFFQEAMOKFLET-UHFFFAOYSA-N	168.196	-1.154	30	10	AAEE	
C#CC1(N(C)C)CN(C[C@@H](O)CO)C1	2242275560	XARYXTZREAKPAZ-SECBINFHSA-N	198.266	-1.411	30	10	AAEE	
N/N=C(\N)CC/C(N)=N/N	4203862	XXZUQGYMQSUQHF-UHFFFAOYSA-N	144.182	-1.772	30	10	AAEE	
COC(=O)/C(=N/O)c1nnn[nH]1	15781879	ALCAMHJJCJSBKT-FARCUNLSSA-N	171.116	-1.449	30	10	AAEE	
CO[C@@H](C=O)[C@@H](O)[C@@H](O)CO	28631448	ALNDFFUAQIVVPG-ZLUOBGJFSA-N	164.157	-2.086	30	10	AAEE	
C[C@H](C#N)NC(=O)CN	33755659	XEYWWZMMGPFGKD-SCSAIBSYSA-N	127.147	-1.027	30	10	AAEE	
C[C@@H](NCC#N)C(=O)N1CCNCC1	82637947	UEJIFKOWUIIXKQ-MRVPVSSYSA-N	196.254	-1.080	30	10	AAEE	
C#C[C@@H](CC)NC[C@H](O)C(N)=O	228681883	SZWVHESDNUVWJZ-BQBZGAKWSA-N	170.212	-1.166	30	10	AAEE	
N#C[C@H]1NC(=O)C(=O)N2CCOC[C@@H]12	260029731	ILLSMZJTRWKVCF-RITPCOANSA-N	195.178	-1.764	30	10	AAEE	
C#CCON/C(N)=N/N	306307720	GOBUBDSBQHKRDD-UHFFFAOYSA-N	128.135	-1.671	30	10	AAEE	
O=C[C@H](O)[C@@H](O)[C@H]1COC(=O)O1	306829412	JSZGVWRVYIZEDP-VPENINKCSA-N	176.124	-1.558	30	10	AAEE	
C#CCN[C@H]1CN(C)NC1=O	306984425	VGSYPKRVQDGODA-LURJTMIESA-N	153.185	-1.446	30	10	AAEE	
C=C[C@]1(O)[C@H](C)O[C@H](O)[C@H](O)[C@H]1O	307609726	DXQNHUVCCAMHRS-SHGPDSBTSA-N	190.195	-1.638	30	10	AAEE	
C#CCNC(=O)CC(=O)NCC#C	379359221	XRXSJDGGTKAVFE-UHFFFAOYSA-N	178.191	-1.125	30	10	AAEE	
C#CCC(=O)N[C@H](CO)[C@@H](C)O	387440642	KLQBYOWGAFIRBT-RNFRBKRXSA-N	171.196	-1.132	30	10	AAEE	
C#CC(=O)NCC(=O)NCCO	388518090	VIEOFWNFKNPNNJ-UHFFFAOYSA-N	170.168	-2.156	30	10	AAEE	
NC(=O)CCS(=O)(=O)CC=O	399143328	AQZVOCVCSQDFRY-UHFFFAOYSA-N	179.197	-1.525	30	10	AAEE	
Cn1nnnc1[C@@](C)(O)C=O	575488865	YVBKKIZMRQTKQZ-YFKPBYRVSA-N	156.145	-1.384	30	10	AAEE	
C[C@H](NC1COC1)[C]1NC#CN1	642817136	BGGZTANLQJAWJQ-LURJTMIESA-N	166.204	-1.036	30	10	AAEE	
C#CC(=O)N[C@@H](C(=O)OC)[C@@H](C)O	707722703	MOLOAGLJKVFJMU-IYSWYEEDSA-N	185.179	-1.342	30	10	AAEE	
C#C[C@@]1(O)CCN(C(=O)C#CCN)C1	717457190	PLZCTMMJNVRVEB-SNVBAGLBSA-N	192.218	-1.455	30	10	AAEE	
O=C(Cn1ccnc1)NCC#CCO	717476772	QCGMPPUOELYWEM-UHFFFAOYSA-N	193.206	-1.005	30	10	AAEE	
O=C(O)C(=O)C[S@@](=O)C[C@@H]1CO1	725377288	MANKUHQDQGCXBH-GPWCVORUSA-N	192.192	-1.212	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H](O)C1CC1	854776271	CUZSHCWCKMUQOG-JGVFFNPUSA-N	183.207	-1.132	30	10	AAEE	
OC[C@H]1CN(C[C]2NC#CN2)CCO1	885217022	ISXKIIJRPVUKDM-MRVPVSSYSA-N	196.230	-1.720	30	10	AAEE	
CC(C)NC(=O)CN1NC#CN1	885298870	FAZKNPQYGKCUOL-UHFFFAOYSA-N	168.200	-1.246	30	10	AAEE	
CC1=C([C-]2C#CC(=N)NN2)NC#CN1	885505484	XOFQAEUUJREQJM-UHFFFAOYSA-N	186.198	-1.050	30	10	AAEE	
CN1C#C[C-](C(=O)NC2(C)CNC2)N1	885687403	CJVKSURZAPQWGN-UHFFFAOYSA-N	193.230	-1.593	30	10	AAEE	
O=C(NC[C-]1C#CON1)[C@@H]1CCNC1	885753152	QHRKYSPMSTXDOR-SSDOTTSWSA-N	194.214	-1.260	30	10	AAEE	
CCN1C#CN[C-]1N1C[C@H](O)[C@@H](O)C1	885851174	BTQXBPRPDVILDC-YUMQZZPRSA-N	196.230	-1.686	30	10	AAEE	
C#C[C@H](C)NC(=O)C1(O)COC1	1155140135	OYCVGOORCWIRPJ-LURJTMIESA-N	169.180	-1.114	30	10	AAEE	
CC#CCN(C)C(=O)[C@H](O)CN	1880591060	PUYCWSJBBJFCJM-SSDOTTSWSA-N	170.212	-1.212	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H](C)C(=O)NC	1882533847	FHEROGGHKYXHFF-PHDIDXHHSA-N	185.227	-1.250	30	10	AAEE	
N#CC1CN([C@@H]2CC(=O)NC2=O)C1	1883416708	OILVLDVFLZBVOG-ZCFIWIBFSA-N	179.179	-1.143	30	10	AAEE	
C#C[C@@H](N)[C@@H](O)c1nnn(CC)n1	1883716173	CPRMWNNUJWIRQZ-PHDIDXHHSA-N	181.199	-1.313	30	10	AAEE	
C#C[C@H](N)[C@H](O)c1nnn(CC)n1	1883716175	CPRMWNNUJWIRQZ-WDSKDSINSA-N	181.199	-1.313	30	10	AAEE	
C#CCOCC(=O)N[C@@H]1CNC[C@H]1O	1887043580	PHTBQMFDOYUGST-HTQZYQBOSA-N	198.222	-1.915	30	10	AAEE	
N#CCNC(=O)CNO[C@H]1CCOC1	1890081780	MMMVEFKDIAALPO-ZETCQYMHSA-N	199.210	-1.064	30	10	AAEE	
OCC#CCN1CC[C@@H](O)C[C@@H]1CO	1899577314	HELFCSMBLVNRFD-NXEZZACHSA-N	199.250	-1.200	30	10	AAEE	
CC1(C)OC[C@@H](N)[C@@]1(C#N)NCCO	1901332329	ULVNCBASPHXJPM-VXNVDRBHSA-N	199.254	-1.033	30	10	AAEE	
C=C1COC[C@@H]1NC[C@H](N)C(N)=O	1918845570	VADYFGFCAGCRFC-BQBZGAKWSA-N	185.227	-1.656	30	10	AAEE	
CN1C[C@@H](O)C[C@@]1(C)C(=O)NO	1923865702	MVTONWMTONINKR-FSPLSTOPSA-N	174.200	-1.053	30	10	AAEE	
C#C[C@H](CO)N[C@@H]1COC[C@H]1N	1930132962	BBPZULIMCQXVEX-BWZBUEFSSA-N	170.212	-1.704	30	10	AAEE	
C#CC(=O)[C@@]1(O)COC[C@H]1N	1930134989	PEGRFFYPNSEPRV-IYSWYEEDSA-N	155.153	-1.723	30	10	AAEE	
C#CC1CN(C(=O)[C@H](N)CC(N)=O)C1	1930571253	JOTCDNACJIOJCQ-SSDOTTSWSA-N	195.222	-1.719	30	10	AAEE	
C#CCCC(=O)NC1(C(=O)O)CNC1	1932118287	RKMBCNVVBRBWQQ-UHFFFAOYSA-N	196.206	-1.057	30	10	AAEE	
Cc1nn(C)c(=O)n(CC#N)c1=O	1954253785	SLOXBIJCHXLMKA-UHFFFAOYSA-N	180.167	-1.226	30	10	AAEE	
CN1CCN(C(=O)C#CCN)[C@H]2C[C@@H]21	1956632996	ALNSXIDBBIWAIU-IUCAKERBSA-N	193.250	-1.137	30	10	AAEE	
Oc1ncc(C#CC2(O)CNC2)cn1	2210092111	VWOMWXOWEXFUML-UHFFFAOYSA-N	191.190	-1.132	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H]1C[C@@]12C[C@H]2N	2241527427	CPLYUEQXUZZDKV-IBCQBUCCSA-N	194.234	-1.166	30	10	AAEE	
C=C[C@@H](O)[C@@H](N)C(=O)O	34069748	WVGHVFKPDXZFOD-QWWZWVQMSA-N	131.131	-1.055	30	10	AAEE	
N#CCN1C(=O)NC2(COC2)C1=O	74302842	VOABWERRXMPMPI-UHFFFAOYSA-N	181.151	-1.169	30	10	AAEE	
C#C[C@H](N)[C@@H]1CN2CCN1CC2	86991904	DHDJFCLMZWKCJF-IUCAKERBSA-N	165.240	-1.053	30	10	AAEE	
CNC(=O)C(=O)NO	104618846	HKADIEQLJBBNLE-UHFFFAOYSA-N	118.092	-1.762	30	10	AAEE	
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N#CCC[C@H](N)[C@H](O)CO	1952705604	BSWFYWHIPAIMTA-NTSWFWBYSA-N	144.174	-1.029	30	10	AAEE	
O=C1NC(=NCC#CCCO)NC1=O	2209512440	BNSGREWAVSJSOX-UHFFFAOYSA-N	195.178	-2.026	30	10	AAEE	
N#Cc1ncn(C[C@@H](N)CO)n1	2241787272	ALGPVRMAWQYHIP-RXMQYKEDSA-N	167.172	-1.531	30	10	AAEE	
C#CCCN1CCNC(=O)C1=O	2297009361	UUGDOFWHKWGGMP-UHFFFAOYSA-N	166.180	-1.032	30	10	AAEE	
C[C@H](O)[C@](O)(CO)[C@@H](O)C=O	31474698	SQLXNBIMKPWGCT-HCWXCVPCSA-N	164.157	-2.350	30	10	AAEE	
Cn1nc(C#N)c(=O)n2ncnc12	75565859	FKGSOUNZBMXAKJ-UHFFFAOYSA-N	176.139	-1.305	30	10	AAEE	
C#CC(=O)N1CC(=O)NC(=O)[C@@H]1C	85087410	LSQLGFUDGCOUQK-YFKPBYRVSA-N	180.163	-1.507	30	10	AAEE	
C#CCNC[C@@](C)(O)CO	85252538	HJUREXONRVBMJM-SSDOTTSWSA-N	143.186	-1.048	30	10	AAEE	
NN/C(=N/O)c1nnc(N)o1	104556132	GZAOKZWYWROGKQ-UHFFFAOYSA-N	158.121	-1.749	30	10	AAEE	
NOC(=O)C(O)O	113380312	YWAWDUASQPPTOL-UHFFFAOYSA-N	107.065	-2.286	30	10	AAEE	
C#C[C@H](C)N1CC(=O)NCC1=O	167210856	FOVLTWRXNLCHQF-LURJTMIESA-N	166.180	-1.034	30	10	AAEE	
COCC(COC)N=C(N)N	201688560	WGPIVLVBBVLDMT-UHFFFAOYSA-N	161.205	-1.079	30	10	AAEE	
C[C@H](C#N)CNC(=O)[C@H]1C[C@@H](O)CN1	226998902	SQBBCTJHHUTVMK-BWZBUEFSSA-N	197.238	-1.015	30	10	AAEE	
N#C[C@@H]1C[C@H](O)[C@H](O)[C@@H](CO)O1	306396227	HFPJPGXITNYWBA-YTLHQDLWSA-N	173.168	-1.618	30	10	AAEE	
O=C[C@H]1O[C@H](O)[C@H]2OC(=O)O[C@@H]12	306821050	NWCRGERZNFDIHU-STGXQOJASA-N	174.108	-1.194	30	10	AAEE	
N#Cc1cncnc1S(N)(=O)=O	306927253	SSGOTYLGMNIAHM-UHFFFAOYSA-N	184.180	-1.004	30	10	AAEE	
O=C(O)C1=CC(=O)[C@H](O)[C@@H](O)[C@H]1F	307453088	ZERTZNNWZCGCOP-ZLUOBGJFSA-N	190.126	-1.360	30	10	AAEE	
CO[C@@H](C=O)[C@@H](O)[C@@H](O)[C@@H](C)OC	308101256	FHSAJVVTOCJOKK-VGRMVHKJSA-N	192.211	-1.043	30	10	AAEE	
CN1C#C[C-]([C@@H](O)C2=C=S=NN2)N1	642838360	YDKFXUBYVYBCDK-SSDOTTSWSA-N	195.227	-1.640	30	10	AAEE	
CN1CC[C@@H](NC(=O)C#CCN)C1	642871199	QFYBRGWEWLXVRL-MRVPVSSYSA-N	181.239	-1.231	30	10	AAEE	
C#CCOC(=O)Cn1cc(CN)nn1	706884221	XMBIGCOTFNLOAP-UHFFFAOYSA-N	194.194	-1.087	30	10	AAEE	
NCC#CC(=O)NCCO	717428526	QXONGLTZMSOOIB-UHFFFAOYSA-N	142.158	-1.943	30	10	AAEE	
C#C[C@H](CO)NCCCO	718183844	HIGOVUBKLNMPBR-SSDOTTSWSA-N	143.186	-1.048	30	10	AAEE	
OC/C=C/CN=C1NCC(O)CN1	718195430	NEEQUCHIDKIADK-OWOJBTEDSA-N	185.227	-1.555	30	10	AAEE	
C[C-]1C#CN[C]=C1[C@H](N)C1=C=NNN1	885202521	INPZTYDRBRYAIA-VIFPVBQESA-N	187.206	-1.264	30	10	AAEE	
CN1CCN([C]2NC#CN2)[C@H](CN)C1	885214863	NFILVHVQRZVHHY-MRVPVSSYSA-N	194.262	-1.881	30	10	AAEE	
C[C@H](N)C1=NO/C(=C2/C#CN(C)N2)N1	885615600	YKXUPKFQMXXJOH-JCVXODEMSA-N	193.210	-1.153	30	10	AAEE	
CC(=O)C1=C=[N+]([C@H]2COC[C@@H]2O)NN1	885843361	FIVHHLQUPSPUAV-YUMQZZPRSA-N	198.202	-2.076	30	10	AAEE	
CC#CC(=O)[C@H](O)[C@@H]1CNCCO1	1883940906	RBYCHSJJJBVVLZ-IUCAKERBSA-N	183.207	-1.072	30	10	AAEE	
C#CCN1CCN(C[C@@H](O)CN)CC1	1884561768	JIJHWJMVOPADTR-JTQLQIEISA-N	197.282	-1.443	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@H](C)c1nn[nH]n1	1886052884	NFKWGFVBYNXSMO-UHNVWZDZSA-N	196.214	-1.110	30	10	AAEE	
C#CCOCC(=O)N[C@H]1[C@@H]2CNC[C@@H]21	1887042807	DDIITYMNTKXIJA-MBTKJCJQSA-N	194.234	-1.030	30	10	AAEE	
C#C[C@H](CO)NC(=O)C#C[C@@H](C)N	1889834885	DGOHEIPKSFWEAK-HTQZYQBOSA-N	180.207	-1.553	30	10	AAEE	
C#CC1(O)CN(c2nc(=N)n(C)[nH]2)C1	1892905106	IDDHISIULLKDDQ-UHFFFAOYSA-N	193.210	-1.588	30	10	AAEE	
C[C@@H]1C[C@H](C(=O)NCC#CC(=O)O)N1	1912873504	VSBPBUSIMPTXIY-RNFRBKRXSA-N	196.206	-1.059	30	10	AAEE	
C#CC1(O)CN([C@H]2CNC[C@@H]2O)C1	1917120982	VIDSYNOQACYSNA-YUMQZZPRSA-N	182.223	-2.001	30	10	AAEE	
O=C(NO)[C@@H]1NCCC[C@H]1O	1923808851	ZHRWNGDUEFJIIR-RFZPGFLSSA-N	160.173	-1.395	30	10	AAEE	
CC#CCN=C1NC[C@H](CO)N1	1923836326	ASKXWENKFKYYAX-SSDOTTSWSA-N	167.212	-1.081	30	10	AAEE	
C#C[C@H](Cn1cnnn1)NC	1928696549	OVGSVPIKOADZRD-ZCFIWIBFSA-N	151.173	-1.106	30	10	AAEE	
C[C@@H](C#N)S(=O)(=O)NNCCO	1929831575	DZZVUKQUGWVKOT-YFKPBYRVSA-N	193.228	-1.685	30	10	AAEE	
CC#CCNC(=O)C1(N)COC1	1932896861	GCPGHIMGCQKBRE-UHFFFAOYSA-N	168.196	-1.146	30	10	AAEE	
OCC#CCOC[C@H]1CNCCO1	1934391882	POADPESOQHLSMH-SECBINFHSA-N	185.223	-1.013	30	10	AAEE	
C=C[C@@H](CO)NC(=O)[C@@H](N)[C@@H](C)O	1954257565	PWACZTRFOJMLOY-VQVTYTSYSA-N	188.227	-1.642	30	10	AAEE	
C#CC(=O)N1C[C@H](N)[C@H]2COC[C@@H]21	1954364367	GVMMGZJGFZBWQJ-CSMHCCOUSA-N	180.207	-1.196	30	10	AAEE	
O=C(O)[C@H](CS)NCO	39057568	ZIDILUZYDYKOJK-VKHMYHEASA-N	151.187	-1.091	30	10	AAEE	
Cn1nccc1/C(N)=N\N	61665772	SDWIGKIVOJAYKO-UHFFFAOYSA-N	139.162	-1.001	30	10	AAEE	
C=C(CN1CC(=O)NC(=O)C1)C(=O)O	85085921	FPDSCPWMKREWMJ-UHFFFAOYSA-N	198.178	-1.414	30	10	AAEE	
COC[C@@]1(O)C(=O)C=C[C@H]1O	197043846	BPEFTTIKHLZGIU-VDTYLAMSSA-N	158.153	-1.136	30	10	AAEE	
C#CCC(N)(C(N)=O)C(N)=O	203258285	CAQJDWYIQSKEEK-UHFFFAOYSA-N	155.157	-2.322	30	10	AAEE	
C=CC[C@](N)(C(N)=O)C(=O)O	212356129	MKSYPJGJLMDJFW-LURJTMIESA-N	158.157	-1.170	30	10	AAEE	
N/C(=N/O)c1ccnc(OCCO)n1	231928474	VMKHNLVMSRCIBS-UHFFFAOYSA-N	198.182	-1.058	30	10	AAEE	
CC#CC(=O)NC[C@@H](O)C(=O)OC	234565503	RKSHACXYVBJQRC-ZCFIWIBFSA-N	185.179	-1.340	30	10	AAEE	
N#C[C@H](N)Cn1ncc(N)n1	260976212	QNGJDHGMMLGFHG-BYPYZUCNSA-N	152.161	-1.289	30	10	AAEE	
N#C[C@@H]1NC(=O)C[C@H]1O	261282819	VYNPEQKFKKASCT-IUYQGCFVSA-N	126.115	-1.241	30	10	AAEE	
O=C[C@@H](O)[C@H](O)[C@@H](O)C=O	306209903	CGIVHSMOEAEFQI-SCDXWVJYSA-N	148.114	-2.533	30	10	AAEE	
C#CCNC(=O)CN1C[C@H](O)CO1	306635862	AMWWAJRSYOUHAB-ZETCQYMHSA-N	184.195	-1.656	30	10	AAEE	
CN[C@H](C=O)[C@@H](O)[C@H](O)CO	307870199	UHAQSRZNMWCUAB-HSUXUTPPSA-N	163.173	-2.513	30	10	AAEE	
NN=C[C@@H](O)[C@H](O)[C@H](O)CO	307908144	DDYSEMXAEFWYGX-WDCZJNDASA-N	164.161	-2.994	30	10	AAEE	
CC[C@H](NCC(=O)NCC#N)C(N)=O	308720998	DBULXBORIXVFLI-LURJTMIESA-N	198.226	-1.520	30	10	AAEE	
C#CCN(C)CCN[C@H]1COC[C@H]1O	328182730	NSGHPGSDCFJVBP-VHSXEESVSA-N	198.266	-1.099	30	10	AAEE	
NC(=O)C=NOCC(N)=O	360155637	GTSFPJGMSIMADA-UHFFFAOYSA-N	145.118	-2.041	30	10	AAEE	
O=C1NCC(=NO)/C1=N\O	382630690	AXCKXOYPSQLHHB-YQCFRUKGSA-N	143.102	-1.223	30	10	AAEE	
CN1C#CN[C-]1N1CC2(CNC2)C1	642845946	JYSQEWVGLDXLDA-UHFFFAOYSA-N	177.231	-1.208	30	10	AAEE	
C[C@H](O)C#CC1=C=[N+](C)NN1	642875919	LBHIPNFPLQVRTN-LURJTMIESA-N	152.177	-1.411	30	10	AAEE	
C#CCNC[C@@H](O)c1nnnn1C	696066007	RHNFFSHFQYERMB-ZCFIWIBFSA-N	181.199	-1.534	30	10	AAEE	
NC[C@@H](O)CC1=N[N+]2=CN=NC2=[S+]1	725561327	KJERFZRHYSQAFH-BYPYZUCNSA-N	199.239	-1.300	30	10	AAEE	
C=CCN=c1nc[nH]c2c1=NCN=2	725593609	FGGHXLFBWKHVTC-UHFFFAOYSA-N	175.195	-1.293	30	10	AAEE	
NC1(C(=O)NC[C]2NC#CN2)CC1	885199207	BZXXQCSAUNVAFG-UHFFFAOYSA-N	179.203	-1.805	30	10	AAEE	
CN1C#C[C-](C(=O)NCC2CNC2)N1	885687583	PXUCSOVMBYLVKX-UHFFFAOYSA-N	193.230	-1.735	30	10	AAEE	
C[C@H](C(N)=O)N1CCN2C#CN[C-]2C1	885688120	IKFHMIVBMXBVHA-SSDOTTSWSA-N	193.230	-1.511	30	10	AAEE	
O=C([C-]1C#CON1)N1CCC[C@@H]1CO	885800048	UQRWNWUTCFBZDI-SSDOTTSWSA-N	195.198	-1.003	30	10	AAEE	
CN1CC[C@H](C(=O)N[C@@H](C#N)CO)C1	1261744591	KVNHXHWZBKLCAP-YUMQZZPRSA-N	197.238	-1.061	30	10	AAEE	
C[C@H](CC#N)C(=O)N[C@@H](CO)C(N)=O	1449350267	SKRVUBYYNCZDLY-RITPCOANSA-N	199.210	-1.501	30	10	AAEE	
C[C@@H](N)[C@@H](O)C(=O)N(C)O	1880009082	MJQMSKGLRIRXJT-QWWZWVQMSA-N	148.162	-1.458	30	10	AAEE	
C#C[C@H](C)O[C@H](CN)C(N)=O	1880142549	SIAUUYYOXGGAQV-NTSWFWBYSA-N	156.185	-1.163	30	10	AAEE	
Cn1nnnc1CCNCC#N	1880647417	BSXMYWMTMGLVMV-UHFFFAOYSA-N	166.188	-1.134	30	10	AAEE	
C#C[C@@H](C)NC(=O)C1(N)COC1	1881223792	YAJAHZAOVODORF-ZCFIWIBFSA-N	168.196	-1.148	30	10	AAEE	
NC[C@@H](O)C(=O)NCC#CC(=O)O	1881768318	INQXKQXXBBTNCT-RXMQYKEDSA-N	186.167	-2.490	30	10	AAEE	
C#C[C@@]1(O)CCN(C[C@H](O)CN)C1	1881802641	FHZVTUPFEJVXCV-RKDXNWHRSA-N	184.239	-1.624	30	10	AAEE	
C=CC1(O)CN(C[C@@]2(O)CCNC2)C1	1891945641	KVUDWMCHAFRPEM-SNVBAGLBSA-N	198.266	-1.057	30	10	AAEE	
C[C@@H]1C[C@@H](C(=O)NCC#CCO)N1	1912872687	RXLRSWYMIKQOCX-SFYZADRCSA-N	182.223	-1.151	30	10	AAEE	
C#CCN[C@@H]1COC[C@@H]1N	1930126697	HWFQUCZQJOWUCG-NKWVEPMBSA-N	140.186	-1.065	30	10	AAEE	
CN=C(NN)N[C@@H](C(N)=O)C1CC1	1932381615	RQMUJJDTQPGYLF-RXMQYKEDSA-N	185.231	-1.711	30	10	AAEE	
C#CCCNC(=O)C1(N)COC1	1932898635	RVKKBKLCXJCSAS-UHFFFAOYSA-N	168.196	-1.146	30	10	AAEE	
CC1(CN=C2NC(=O)C(=O)N2)COC1	1933415471	PRSOKWVKORLDOJ-UHFFFAOYSA-N	197.194	-1.375	30	10	AAEE	
NCC#CC(=O)NOCCC(=O)O	1935250658	PDYNCODADFLBCX-UHFFFAOYSA-N	186.167	-1.529	30	10	AAEE	
C[C@H](O)[C@H](N)C(=O)N(CC#N)CC#N	1957351955	QVFWRFIRCKOISS-BQBZGAKWSA-N	196.210	-1.430	30	10	AAEE	
COCC#C[C@H](O)C1(N)COC1	2209051606	ZVCXFOJIQAQJPU-ZETCQYMHSA-N	171.196	-1.275	30	10	AAEE	
CNC(=O)[C@@H](C)NCC/C(N)=N/O	70608486	JRFFPYGQDMBKBR-RXMQYKEDSA-N	188.231	-1.153	30	10	AAEE	
CC[C@@H]1C(=O)NCCN1/C(N)=N/O	82477349	PMTZPARQUWVLHT-RXMQYKEDSA-N	186.215	-1.099	30	10	AAEE	
CCN1C(=O)NC(=O)/C(=N\O)C1=O	206740450	CLSHTQNDYYWWDG-FPYGCLRLSA-N	185.139	-1.085	30	10	AAEE	
O=C[C@H](O)CSC[C@H](O)CO	238706308	TYXRDEXQCHMGKD-NTSWFWBYSA-N	180.225	-1.367	30	10	AAEE	
C#C[C@@H](O)[C@H](CO)OC=O	306474256	MHEUTYSXAKNBCA-RITPCOANSA-N	144.126	-1.486	30	10	AAEE	
C#CCNC(=O)[C@@H](C)NC(N)=O	307443118	BETQRCPDNLUXJG-RXMQYKEDSA-N	169.184	-1.207	30	10	AAEE	
N#CCNC(=O)CN1C[C@H]2C[C@H]1[C@H]2N	307659766	FGMUVCQVSPIPJU-FJXKBIBVSA-N	194.238	-1.342	30	10	AAEE	
NC(=O)CON=C(N)[C@H]1CCOC1	308422069	UDZZUXYBPFKXOG-YFKPBYRVSA-N	187.199	-1.203	30	10	AAEE	
C#CCNC(=O)NC[C@H](O)COC	308505633	ZAQRMKZSJKBJLN-ZETCQYMHSA-N	186.211	-1.074	30	10	AAEE	
C#CC[C@H](N[C@H](CC)C(N)=O)C(N)=O	308689818	GQMWATUVSHBMFQ-RQJHMYQMSA-N	197.238	-1.283	30	10	AAEE	
C#CCN(C)CCNC(=O)CN	328220290	ZRIWDMQHOCLZJF-UHFFFAOYSA-N	169.228	-1.374	30	10	AAEE	
CON=C(C#N)C(=N)NN	382636948	PWJMGASBRFHPJO-UHFFFAOYSA-N	141.134	-1.047	30	10	AAEE	
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](S)CO	393337776	MODFFAPSNMWPPZ-FSIIMWSLSA-N	198.240	-2.648	30	10	AAEE	
C#CCON[C@H](CN)C(=O)O	393595164	XPBMTQXTJGNDDZ-RXMQYKEDSA-N	158.157	-1.447	30	10	AAEE	
O=C(O)C(=NO)C(=NO)C(=O)O	394825219	JWRUBYLJCCNLOD-UHFFFAOYSA-N	176.084	-1.184	30	10	AAEE	
C#CC(=O)N(C)C[C@@]1(O)CCNC1	687792802	SAAYSVOCUVWXNI-SECBINFHSA-N	182.223	-1.198	30	10	AAEE	
C#C[C@]1(O)CCN(C(=O)CNC)C1	708088421	HGGMMGZNXXCSER-VIFPVBQESA-N	182.223	-1.198	30	10	AAEE	
C[C@@H](CC(=O)O)NC(=O)C#CCN	717442773	BEDKOMUIAUHFIQ-LURJTMIESA-N	184.195	-1.072	30	10	AAEE	
CC[C@H](NCC#CCO)C(N)=O	717557241	ZCBOUFBSGBPCIP-ZETCQYMHSA-N	170.212	-1.164	30	10	AAEE	
C#C[C@@H](CO)NC(=O)c1ncn(C)n1	854776669	LZORZISVCCTQAH-LURJTMIESA-N	194.194	-1.461	30	10	AAEE	
N[C@@H]1CCC[C@@H]1NC(=O)[C]1C#CNN1	885211168	WCMNPMQSZFMPNX-RQJHMYQMSA-N	193.230	-1.417	30	10	AAEE	
CN1C#CN(C[C@H](O)CN)[C-]1O	885325487	ZMRPRXWOHZQJAN-ZCFIWIBFSA-N	170.192	-1.709	30	10	AAEE	
CN1NN/C(=C(/O)C2=C=C=NC#C2)N1	885535367	UKWCNVVQWYBNLL-FPLPWBNLSA-N	189.178	-1.102	30	10	AAEE	
CN1C#C[C-](C(=O)N2CCC(=O)C2)N1	885614575	WHQHBABTCIYBDE-UHFFFAOYSA-N	192.198	-1.269	30	10	AAEE	
CN1C[C@H](C(=O)O)N(CC#N)CC1=O	885841278	KKNXCEFSWHKDIE-ZCFIWIBFSA-N	197.194	-1.263	30	10	AAEE	
N[C@@H]1CC[C@@H]1C(=O)NCC#CC(=O)O	1878055048	APPOJMYCVXEASF-NKWVEPMBSA-N	196.206	-1.072	30	10	AAEE	
CN=C(NN)NCc1[nH]nnc1C	1882692317	NKDQVDHWBSPYMQ-UHFFFAOYSA-N	183.219	-1.348	30	10	AAEE	
C[C@H](C#N)N1C[C@H](O)[C@H](O)[C@H]1CO	1883946113	LCNADRIZBIRFOP-OOJXKGFFSA-N	186.211	-1.703	30	10	AAEE	
N#CC[C@@H](O)CO[C@@H](CN)C(N)=O	1884117963	KYXJALZGMNKEQF-RITPCOANSA-N	187.199	-1.910	30	10	AAEE	
C#CC1(O)CN(C[C@H](O)C(C)(C)N)C1	1884552950	FAQRRNHVRWLYCP-QMMMGPOBSA-N	198.266	-1.236	30	10	AAEE	
C#C[C@H](CO)N[C@@](C)(CN)C(=O)O	1893213587	IKUOKTNWZHHXND-SVRRBLITSA-N	186.211	-1.628	30	10	AAEE	
N#CC[C@@H](O)CN1C(=O)CNCC1=O	1903813501	HLPQNCUUHPJZFP-ZCFIWIBFSA-N	197.194	-1.781	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@H]2CCN2)C1	1917108306	ANNBYPNFVWYJRB-SSDOTTSWSA-N	180.207	-1.445	30	10	AAEE	
OCCCN=C1NC[C@H](CO)N1	1923827560	FKPPEXGEBFHESP-ZCFIWIBFSA-N	173.216	-1.722	30	10	AAEE	
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CC[C@H](CN)NC(=O)C(=O)NCC#N	1957287554	CPJFXIJTOQZENX-ZCFIWIBFSA-N	198.226	-1.520	30	10	AAEE	
C=CC1(O)CN(C[C@H](N)CO)C1	2241794554	FCMWNKZOOBQKOL-ZETCQYMHSA-N	172.228	-1.461	30	10	AAEE	
C#CCNC(=O)CNC	19505570	SKMRCBASNVQEEN-UHFFFAOYSA-N	126.159	-1.045	30	10	AAEE	
CS(=O)(=O)CCN/C(N)=N/O	52833062	CQYMCCBEJWQRND-UHFFFAOYSA-N	181.217	-1.676	30	10	AAEE	
C#CC(=O)N1CC(=O)NC(=O)[C@H]1CC	85089224	SKPGMEZEJXFMIN-ZCFIWIBFSA-N	194.190	-1.117	30	10	AAEE	
N#Cc1[nH]nc([C@H](O)CN)c1N	96862465	ACAABPNXJFOYJQ-SCSAIBSYSA-N	167.172	-1.144	30	10	AAEE	
N[C@](O)([C@H](O)C=O)[C@H](O)[C@@H](O)CO	138659776	XURYRTPVCGEHNI-KCDKBNATSA-N	195.171	-4.092	30	10	AAEE	
CCN(C)C(=O)CNC/C(N)=N/O	220198378	HQKNNAMWANTVDQ-UHFFFAOYSA-N	188.231	-1.199	30	10	AAEE	
N#C[C@@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O	238671643	KOTKTRIZKDUYEA-SLPGGIOYSA-N	158.157	-2.436	30	10	AAEE	
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CC#CC(=O)N1CCNC[C@H](O)C1	306188054	MSKDKMWKATVFRT-QMMMGPOBSA-N	182.223	-1.198	30	10	AAEE	
CCN/C(=N\N)NCc1ncnn1C	306666815	AFLNOWABDZAOPP-UHFFFAOYSA-N	197.246	-1.256	30	10	AAEE	
C=C1C[C@](O)(C(=O)O)C[C@H](O)[C@H]1O	307176607	YMIIWHAOLONOFW-VMHSAVOQSA-N	188.179	-1.126	30	10	AAEE	
C#C[C@@]1(O)CCN(S(N)(=O)=O)C1	307291800	LQSYDKDWNCXCKV-ZCFIWIBFSA-N	190.224	-1.740	30	10	AAEE	
CN/C(=N\N)N[C@H]1CCC(=O)N[C@@H]1C	307319006	RTDSMSBMWVJKOG-RITPCOANSA-N	199.258	-1.308	30	10	AAEE	
N/N=C(\N)N[C@@H]1CCCCNC1=O	307614093	MTBTYIQCAOTVCA-RXMQYKEDSA-N	185.231	-1.567	30	10	AAEE	
C#CC[C@@H](NC(=O)CC#N)C(N)=O	388304984	PHDUAHAUNYPGJX-ZCFIWIBFSA-N	179.179	-1.107	30	10	AAEE	
CNN=C1C(=O)NC(=O)N(C)C1=O	388309236	DSNFESIYCNXFTK-UHFFFAOYSA-N	184.155	-1.730	30	10	AAEE	
OCC(CO)NCC[C@H]1CO1	718612601	LTRGEUDVPVHKGE-ZETCQYMHSA-N	161.201	-1.282	30	10	AAEE	
O[C@@H]1COCC[C@@H]1NC[C]1C#CNN1	885216918	OOSACEHPLAZOEX-DTWKUNHWSA-N	196.230	-1.674	30	10	AAEE	
NC[C-]1N=C(OC2COC2)C#CN1	885389472	ZPUWQDSMZBXVHU-UHFFFAOYSA-N	180.187	-1.187	30	10	AAEE	
CN1C#CN[C-]1CO[C@@H]1CNOC1	885428010	XFOIGNVTVOLHCY-SSDOTTSWSA-N	182.203	-1.151	30	10	AAEE	
CCN1NN=C=C1C#CC1(O)CNC1	885593865	COLQWPLKLVLEFT-UHFFFAOYSA-N	192.222	-1.367	30	10	AAEE	
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N#CCO[C@@]1(C(N)=O)CCNC1	1880675907	ZHOOHQAEBPBKCD-ZETCQYMHSA-N	169.184	-1.256	30	10	AAEE	
CC#CC(=O)NC[C@](C)(N)CO	1880839707	CIRFLZSUJNWJAH-QMMMGPOBSA-N	170.212	-1.164	30	10	AAEE	
NC[C@H]1C[C@H]1N=C1NC(=O)C(=O)N1	1882181652	WZJZHJPXUAHMIE-QWWZWVQMSA-N	182.183	-2.064	30	10	AAEE	
C#C[C@H](C)NC(=O)CN1CC(N)C1	1883225729	GNRNATZEVDIURV-ZETCQYMHSA-N	181.239	-1.233	30	10	AAEE	
NCC#CC(=O)NCC1(C(N)=O)CC1	1884914701	AHGYYAWKLVZIQS-UHFFFAOYSA-N	195.222	-1.670	30	10	AAEE	
C#CCCOCC(=O)N(C)CC(N)=O	1887043429	NEHADRKFEVATPU-UHFFFAOYSA-N	198.222	-1.030	30	10	AAEE	
C#CCN=C1N[C@H]2COC[C@@H]2N1	1923850489	MQVAISSOEUQRSO-BQBZGAKWSA-N	165.196	-1.064	30	10	AAEE	
C#CCNCC(=O)NC[C@@H](O)CF	1930542721	DVNRGVMTDHGCNZ-ZETCQYMHSA-N	188.202	-1.344	30	10	AAEE	
N#CCCNC(=O)[C@H]1CNC[C@@H](O)C1	1934305971	SOYKANXFLNTDMR-SFYZADRCSA-N	197.238	-1.013	30	10	AAEE	
N#CCNC(=O)[C@H]1C[C@H]1N	1953154259	XNRRYPAVNNEHRW-CRCLSJGQSA-N	139.158	-1.027	30	10	AAEE	
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CCC#C[C@H](N)[C@H](O)c1nnnn1C	2209491709	QFDFADUOGXWSDH-BQBZGAKWSA-N	195.226	-1.016	30	10	AAEE	
NCC#CC(=O)N1CC[C@@H]1[C@@H](O)CO	2241832015	GUEFPNPKLXHSHV-SFYZADRCSA-N	198.222	-2.097	30	10	AAEE	
Cn1nnc(C#CCC(CO)CO)n1	2242035624	YLWQTZWFDRVMBE-UHFFFAOYSA-N	196.210	-1.448	30	10	AAEE	
COC[C@@H](O)COS(C)(=O)=O	34240025	IFXMKNLCSAYELR-RXMQYKEDSA-N	184.213	-1.030	30	10	AAEE	
C[C@H](NC(=O)C/C(N)=N/O)C(N)=O	35797013	SGGXJAVUAKKYLY-VKHMYHEASA-N	188.187	-1.887	30	10	AAEE	
COC(=O)[C@H](C=O)NC(C)=O	39058089	QTCXBHWBYQNUQM-YFKPBYRVSA-N	159.141	-1.137	30	10	AAEE	
COC(=O)CS(=O)(=O)NCC#N	42137709	LAGLHROXVHEHSI-UHFFFAOYSA-N	192.196	-1.398	30	10	AAEE	
COC[C@H](N)C(=O)N(CC#N)CC#N	88002307	LISQSDKZOBCIFS-ZETCQYMHSA-N	196.210	-1.164	30	10	AAEE	
N=C(N)N/N=C/C/C=N/NC(=N)N	95787183	PYWCBNBYRHAQPT-NXOFHUPFSA-N	184.207	-1.686	30	10	AAEE	
CCNC(=O)C(=O)[N+](=O)[O-]	104704726	PAWLXOURQRCJJU-UHFFFAOYSA-N	146.102	-1.074	30	10	AAEE	
CC#CCCNC(=O)[C@H](N)CC(N)=O	125823771	NYJFPJWVZHBUNZ-SSDOTTSWSA-N	197.238	-1.281	30	10	AAEE	
N[C@H](C=O)C[C@@H](O)[C@@H](O)CO	238604155	QDZDTHZHDAHQMY-JKUQZMGJSA-N	163.173	-2.383	30	10	AAEE	
O=C[C@]1(CO)OCO[C@@H](CO)[C@@H]1O	238668893	GJDCMXOMPXWTNK-LYFYHCNISA-N	192.167	-2.358	30	10	AAEE	
NN=C1N=c2cncnc2=N1	255963117	ASWWAMYRYNLMTA-UHFFFAOYSA-N	148.129	-2.041	30	10	AAEE	
N#CC(=O)N1CC(N)C1	259924406	DLRNTOBTMMXQER-UHFFFAOYSA-N	125.131	-1.321	30	10	AAEE	
N#CCN1C(=O)CCNCC1=O	260963870	JHFNAMKBUNMRPU-UHFFFAOYSA-N	167.168	-1.142	30	10	AAEE	
N/N=C(\N)[C@@H]1CN2CCCN1CC2	306657349	MTMOTLQWVFKTPR-ZETCQYMHSA-N	183.259	-1.393	30	10	AAEE	
C=CC[C@@H](CO)N/C(N)=N\N	307739070	JUIDUOMNYLIXMJ-YFKPBYRVSA-N	158.205	-1.299	30	10	AAEE	
CN[C@@H](C)[C@@H](O)[C-]1NC#CN1C	642831196	LAHWZRZQYOAWSE-NKWVEPMBSA-N	168.220	-1.102	30	10	AAEE	
CN(CC=O)CCN1C(=O)CNC1=O	714647760	MEABGZWWZKHSLD-UHFFFAOYSA-N	199.210	-1.331	30	10	AAEE	
C=C[C@H](NC[C@@H](O)[C@H](C)O)C(=O)O	717380766	VLVYIFABKGXVKD-LYFYHCNISA-N	189.211	-1.043	30	10	AAEE	
CN(C)CC#CCNC[C@@H](O)CO	717759964	GQHAIDKZDNYORQ-SECBINFHSA-N	186.255	-1.506	30	10	AAEE	
C#CC[C@@H](CO)N[C@@H](C)C(N)=O	717840280	HCLMHBPFZDTXMP-BQBZGAKWSA-N	170.212	-1.166	30	10	AAEE	
Cn1nnnc1C#CC1(O)CNC1	719611626	RYEHFXMWGGQNQT-UHFFFAOYSA-N	179.183	-2.104	30	10	AAEE	
O=C(NC[C@H]1CCCN1)[C]1C#CNN1	885211107	QJLAITUJOUDLKJ-SSDOTTSWSA-N	193.230	-1.545	30	10	AAEE	
C=C[C@@H](N)C(=O)NCCCC(N)=O	1882536059	GPQZYMJOIDJZBE-ZCFIWIBFSA-N	185.227	-1.119	30	10	AAEE	
N#CCONC(=O)[C@H]1C[C@@](O)(CN)C1	1885262482	PMPICCNDXZCIJQ-FKQCQYRASA-N	199.210	-1.342	30	10	AAEE	
C#CCNC(=O)CNC(=O)[C@H]1C[C@H]1N	1887687386	NQTRLYIWAZGWBY-NKWVEPMBSA-N	195.222	-1.801	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H]1CCO1	1923786731	CGPGDYRZODHJET-RNFRBKRXSA-N	169.180	-1.114	30	10	AAEE	
C#C[C@@H](NN)C1(C)CS(=O)(=O)C1	1933079625	LTAFKRLYZBPBJS-ZCFIWIBFSA-N	188.252	-1.114	30	10	AAEE	
N#CCN1C[C@@H]2C[C@H]1[C@@H](O)[C@@H]2O	1953512251	DBFNEMOOQCPIOI-RULNZFCNSA-N	168.196	-1.064	30	10	AAEE	
C#C[C@H](CO)N[C@H]1CCNC(=O)C1	1954484795	JDVMZXURFZNRLT-SFYZADRCSA-N	182.223	-1.151	30	10	AAEE	
COC[C@@H](N)C(=O)N(O)CC(=O)O	1954719095	HNJAVGDZYCXZCT-SCSAIBSYSA-N	192.171	-1.738	30	10	AAEE	
C#C[C@@H]1COCCN1CC(N)=O	2209078760	JDGZOKCGRUGBBI-SSDOTTSWSA-N	168.196	-1.194	30	10	AAEE	
C=CC1CN(C[C@@]2(O)CNC[C@@H]2O)C1	2242265014	KJDHMVNJGIOXCF-UWVGGRQHSA-N	198.266	-1.201	30	10	AAEE	
Cn1nc([S@@](=O)ON)sc1=N	5423972	PZNIYWXXQJIZFQ-LLVKDONJSA-N	194.241	-1.126	30	10	AAEE	
C#CC#C/C=C/[C@H](O)[C@@H](O)CO	14614399	GXHHSLSRXYXWOE-MUNZNRDXSA-N	166.176	-1.107	30	10	AAEE	
OCCN(CCO)C[C@@H]1CO1	40750613	SSXBSMPTXSRQQX-SSDOTTSWSA-N	161.201	-1.328	30	10	AAEE	
C[C@H](CNS(C)(=O)=O)/C(N)=N/O	54156187	BKEIRNQIKOARHC-SCSAIBSYSA-N	195.244	-1.082	30	10	AAEE	
CO[C@@H]1CN[C@@H](C(=O)NO)C1	69635544	GUCJIIXVTYDGFS-CRCLSJGQSA-N	160.173	-1.131	30	10	AAEE	
NC(=O)CCNCC/C(N)=N/O	70605596	YYBMAXMISPSSAG-UHFFFAOYSA-N	174.204	-1.412	30	10	AAEE	
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CNC(=O)NC(=O)[C@H](C#N)NC=O	238345499	PYOYMCOZFQRLQK-BYPYZUCNSA-N	184.155	-1.920	30	10	AAEE	
NC[C@@](O)([C@@H](O)CO)[C@@H](O)C=O	238805267	NVKBOABANWTAIG-ZLUOBGJFSA-N	179.172	-3.411	30	10	AAEE	
N#C[C@H]1CCN2C(=O)CNC(=O)[C@H]12	259783896	WUWLPUZGNHRGEX-VDTYLAMSSA-N	179.179	-1.143	30	10	AAEE	
O=C1OCC[C@H]1NC[C-]1C#CON1	642848707	OMHRBLHOSVLART-SSDOTTSWSA-N	181.171	-1.081	30	10	AAEE	
C=C[C@H](N)[C@H](O)C(=O)O	713778821	FFEUACJEUXMIJC-IMJSIDKUSA-N	131.131	-1.055	30	10	AAEE	
CON(C)C(=O)CNC(=O)C#CCN	717567697	KADAZGJQCNXMON-UHFFFAOYSA-N	199.210	-1.916	30	10	AAEE	
C#CC[C@@H](CO)N[C@H]1CNOC1	717739451	JCLUTYZQQXSRKV-YUMQZZPRSA-N	170.212	-1.136	30	10	AAEE	
C#CC[C@H](O)CNC[C@@H](N)C(N)=O	717941511	FQSQSNJGOCMKFA-NKWVEPMBSA-N	185.227	-2.227	30	10	AAEE	
N#C[C@@H]1CN(Cc2nn[nH]n2)CCO1	737677425	CLIYYWOXUURUBG-ZCFIWIBFSA-N	194.198	-1.076	30	10	AAEE	
COC1=[C]NC#C[C-]1C1=C=C(N)NN1	885205139	DSOBMOZUAZDDAL-UHFFFAOYSA-N	188.190	-1.193	30	10	AAEE	
C#C[C@H](CO)NC1CS(=O)(=O)C1	885543246	WPPZMFMYUSQGOK-ZCFIWIBFSA-N	189.236	-1.633	30	10	AAEE	
NC[C-]1NC#CN1C[C@H]1COCCO1	885848717	LXGWROWCDSPJLV-QMMMGPOBSA-N	196.230	-1.326	30	10	AAEE	
C=CCONC(=O)C1(O)COC1	1297992039	VRGDUJHUWYSOGA-UHFFFAOYSA-N	173.168	-1.019	30	10	AAEE	
CN1CCC(=NC(=O)CO)NC1=O	1865949246	IMGCRYOIBOGPRL-UHFFFAOYSA-N	185.183	-1.051	30	10	AAEE	
C#CCOS(N)(=O)=O	1879944887	HDFMJJOEOCMDGZ-UHFFFAOYSA-N	135.144	-1.160	30	10	AAEE	
C=C[C@H](O)CN(C)CC(N)=O	1880404941	PSALRIPRJGZDPR-LURJTMIESA-N	158.201	-1.050	30	10	AAEE	
C#CCONC(=O)C1(F)CNC1	1880755088	KITVOZSIGJFMHZ-UHFFFAOYSA-N	172.159	-1.021	30	10	AAEE	
CO[C@@H]1COC[C@@H]1NCC#CCN	1881961632	QFQFTAWUUFLDMJ-DTWKUNHWSA-N	184.239	-1.048	30	10	AAEE	
NCC#CC(=O)N[C@@H]1CC[C@H](O)C1	1882032181	LLAVOJIFELEETI-SFYZADRCSA-N	182.223	-1.022	30	10	AAEE	
C#CCOCCNC[C@@H](O)C(=O)O	1882965793	IMJJXMOEEABITQ-SSDOTTSWSA-N	187.195	-1.329	30	10	AAEE	
C=C[C@H](O)COC1(C(=O)O)CNC1	1883326715	WYIYBOPJAWCNNV-LURJTMIESA-N	187.195	-1.024	30	10	AAEE	
C=C[C@H](N)C(=O)N1CCNC(=O)[C@@H]1C	1886067514	SBFXAHBNWNHDLU-BQBZGAKWSA-N	197.238	-1.153	30	10	AAEE	
C=C[C@H](O)CN1CC(=O)N(C)CC1=O	1891293631	SHSLCXLAZQWSLK-ZETCQYMHSA-N	198.222	-1.166	30	10	AAEE	
N#CC[C@H](O)CN1CCOC[C@@H](N)C1	1903898245	IADFOUOVIQDXIB-IUCAKERBSA-N	199.254	-1.080	30	10	AAEE	
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OCC#CCNC(CO)CO	1934391567	AJJOHFMTUKQJIO-UHFFFAOYSA-N	159.185	-2.075	30	10	AAEE	
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N#CC1([C@H](O)CO)CNC1	1952368649	BPRQKVLBAIPFON-RXMQYKEDSA-N	142.158	-1.547	30	10	AAEE	
C#CC#CCNC(=O)CNO	1953333384	LDJRQTJGJMRVGL-UHFFFAOYSA-N	152.153	-1.282	30	10	AAEE	
C=C(CO)CN1CC(O)(CN)C1	1953574203	SCNJNSJGJHTBMM-UHFFFAOYSA-N	172.228	-1.460	30	10	AAEE	
C=C[C@@H](CO)NC(=O)[C@H](N)[C@H](C)O	1954253564	PWACZTRFOJMLOY-LYFYHCNISA-N	188.227	-1.642	30	10	AAEE	
CC#CC[C@H](CO)NC(CO)CO	2209372624	HUHCGWWALBZOBC-MRVPVSSYSA-N	187.239	-1.297	30	10	AAEE	
C#CCn1c(=O)cnn(CO)c1=O	34591882	KEIYLDFINIQQSE-UHFFFAOYSA-N	181.151	-2.012	30	10	AAEE	
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NC(N)=N/C(N)=N/CC1CC(O)C1	216098620	SEJFXMPISUDDOG-UHFFFAOYSA-N	185.231	-1.655	30	10	AAEE	
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Cn1nnc(C=NOCC(N)=O)n1	379352929	DGJKQKGEIOQSCF-UHFFFAOYSA-N	184.159	-1.954	30	10	AAEE	
NC(=O)[C@@H]1CN(CC=O)C[C@H]1C(N)=O	693442488	PINWVGSSGKCZNL-PHDIDXHHSA-N	199.210	-2.296	30	10	AAEE	
C1#CN[C](CCN2CCNCC2)N1	885199466	IGEHFBMYAKEVIB-UHFFFAOYSA-N	179.247	-1.118	30	10	AAEE	
N[C@@H]1CCOC[C@H]1OC[C]1C#CNN1	885216953	VEBUADXJVBFCLV-RKDXNWHRSA-N	196.230	-1.280	30	10	AAEE	
C#C[C@@H](CO)N1CCOCC1=O	885306015	IRXSWTJDPPFHJV-ZETCQYMHSA-N	169.180	-1.161	30	10	AAEE	
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C#CCOC(=O)[C@@]1(O)CCNC[C@@H]1O	1893841973	NINNYBVQYYSQCS-IONNQARKSA-N	199.206	-1.752	30	10	AAEE	
C#CC1(O)CN(CCNCCOC)C1	1917121068	WNGHLHMZYZWQTN-UHFFFAOYSA-N	198.266	-1.098	30	10	AAEE	
C#CCN1CCOC[C@H]1[C@H](O)CO	1928567632	KLABHQUKBKKHGD-DTWKUNHWSA-N	185.223	-1.326	30	10	AAEE	
C=C(CN1CC(N)(C(N)=O)C1)OC	1954036080	YFNVMDZNTDTPSY-UHFFFAOYSA-N	185.227	-1.355	30	10	AAEE	
C[C@@H](NC(=O)C#CCN)c1cnn[nH]1	1956690132	MYDFGBBAIZNWPP-ZCFIWIBFSA-N	193.210	-1.056	30	10	AAEE	
C#CCNCC(=O)NC[C@@H]1C[C@H]1CO	1957221678	MRCBKTFOFZRDFZ-IUCAKERBSA-N	196.250	-1.046	30	10	AAEE	
CCC(CO)(CO)C(=O)NO	2241251584	KGQBUUCSZGJLCA-UHFFFAOYSA-N	163.173	-1.127	30	10	AAEE	
C#CCOC(=O)[C@@H]1CN=C(N)NC1	13738357	FICYNWZRXCUKCY-UHFFFAOYSA-N	181.195	-1.303	30	10	AAEE	
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N#CCNC(=O)CNC1CC(O)C1	84443239	TVFYPCSDFCMCIF-UHFFFAOYSA-N	183.211	-1.261	30	10	AAEE	
C[N+](CCO)(CCO)CC(=O)O	147767632	FZOVPWIWUKSFHG-UHFFFAOYSA-O	178.208	-1.498	30	10	AAEE	
CO[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO	167761970	QRAXLHLYZJCAKB-VZFHVOOUSA-N	194.183	-2.725	30	10	AAEE	
OCC#CCN1CCNCC1	196316905	CJUYSKSFMOAADK-UHFFFAOYSA-N	154.213	-1.113	30	10	AAEE	
NC(N)=N/C(N)=N/CC1(O)CCCC1	216065142	OHFRDWQWHCJHDK-UHFFFAOYSA-N	199.258	-1.120	30	10	AAEE	
CC(C)[C@H](O)CN/C(N)=N\N	229993693	PHBKNDLBBVVPJP-RXMQYKEDSA-N	160.221	-1.219	30	10	AAEE	
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C#CC(=O)N1C[C@H](O)CO1	306248157	XBXNGTAXSQFJLI-YFKPBYRVSA-N	141.126	-1.246	30	10	AAEE	
N/N=C(\N)N[C@H]1COC[C@H]1O	306412538	MIERWVFCFAGKKO-IUYQGCFVSA-N	160.177	-2.476	30	10	AAEE	
C#CC[C@H](NC(=O)C#C)C(N)=O	306706625	JCBSTIKFLAXKLW-LURJTMIESA-N	164.164	-1.387	30	10	AAEE	
COC[C@H](C#N)N1C[C@H](O)[C@@H](O)C1	307203289	GRMVYLJUHQWLPC-FXQIFTODSA-N	186.211	-1.438	30	10	AAEE	
C#C[C@H](O)[C@@H](O)[C@@H](O)CO	307258340	JKPMWBIMCVSHJP-HCWXCVPCSA-N	146.142	-2.305	30	10	AAEE	
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CN1C[C@H](NC(=O)CS)C(=O)N1	307322983	CMFWWLUCWMTMQK-BYPYZUCNSA-N	189.240	-1.622	30	10	AAEE	
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C=CC[C@@H](CO)NC(=O)CN	320689227	DJFSEMGSXLLYDI-LURJTMIESA-N	158.201	-1.002	30	10	AAEE	
C[C@@H](C#N)[C@@H](N)C(N)=O	575541164	BNIKHNNLXTWIBZ-IUYQGCFVSA-N	127.147	-1.041	30	10	AAEE	
COCN1C#CN[C-]1CO	642831680	UAKNZKPHANIURM-UHFFFAOYSA-N	141.150	-1.104	30	10	AAEE	
NCC#Cc1nc(C(N)=O)no1	642871644	LJKAJXHMTXJZQH-UHFFFAOYSA-N	166.140	-1.521	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H](N)CN(C)C	718211461	RQUDPGXZARQFKF-JGVFFNPUSA-N	199.254	-2.014	30	10	AAEE	
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OC[C@@H]1CN(C[C]2C#CNN2)C[C@@H]1O	885217042	NAJAESMYLJQBTA-CBAPKCEASA-N	196.230	-2.128	30	10	AAEE	
C[C-]1N=C(C(=O)NC[C@H](C)N)C#CN1	885688126	JQUFBAMCSUHNPM-LURJTMIESA-N	193.230	-1.036	30	10	AAEE	
CN1C#CN[C-]1CNC(=O)C(C)(C)O	885849924	FBHHNSJUXHCTON-UHFFFAOYSA-N	196.230	-1.184	30	10	AAEE	
CO[C@@H]1CN(C[C@H](O)CC#N)C[C@H]1N	1877984738	NREKWIITRILTFF-IWSPIJDZSA-N	199.254	-1.081	30	10	AAEE	
CC(C)(O)[C@H](N)C(=O)NCC#N	1881069154	LXQZKYXLCGUQHC-RXMQYKEDSA-N	171.200	-1.276	30	10	AAEE	
C#CC1(O)CN(C[C@@H](O)C(C)(C)N)C1	1884552949	FAQRRNHVRWLYCP-MRVPVSSYSA-N	198.266	-1.236	30	10	AAEE	
C#CC1(OC(=O)[C@](C)(N)CO)COC1	1884801009	OOIOTBDLAWJDOB-MRVPVSSYSA-N	199.206	-1.359	30	10	AAEE	
CN(C)C1CN(CC(=O)NCC#N)C1	1892478278	NZGATJPLJBGMJV-UHFFFAOYSA-N	196.254	-1.128	30	10	AAEE	
N#CC[C@@H](O)CNCc1nc(=O)o[nH]1	1904020260	HQOASTVQDLQQGZ-RXMQYKEDSA-N	198.182	-1.273	30	10	AAEE	
C[C@@H](C(N)=O)N1CCN(C)[C@@H](C#N)C1	1914898515	FAIDKKKTXSTMDO-YUMQZZPRSA-N	196.254	-1.000	30	10	AAEE	
C#CCCN1CC(O)(C(N)=O)C1	1915238239	RHBQPIATGIYUCC-UHFFFAOYSA-N	168.196	-1.458	30	10	AAEE	
N#CCC(=O)NC1CN(C(N)=O)C1	1917758712	HKWHJFQDOTZNFT-UHFFFAOYSA-N	182.183	-1.221	30	10	AAEE	
CCN(O)C(=O)CS(N)(=O)=O	1923554006	WFLOLAQPOBPINQ-UHFFFAOYSA-N	182.201	-1.487	30	10	AAEE	
C=CCN(CCO)[C@H]1CNC[C@@H]1O	1928969740	UKSWCZQVABOMNZ-IUCAKERBSA-N	186.255	-1.201	30	10	AAEE	
O=C(NO)[C@@H]1[C@H]2NCCO[C@@H]21	1929945145	IDMHXBHISFOXIU-UOWFLXDJSA-N	158.157	-1.521	30	10	AAEE	
Nc1cnn(CC#CCO)c(=O)c1	1934398764	GDLWBBWWALJZTN-UHFFFAOYSA-N	179.179	-1.179	30	10	AAEE	
CCOC[C@@H](N)C(=O)NO	1953152440	HKSXRVFRRKVWKL-SCSAIBSYSA-N	148.162	-1.144	30	10	AAEE	
N[C@]1(C(=O)NO)CCCOC1	1953308680	AOEAEXUOGHYEBC-ZCFIWIBFSA-N	160.173	-1.000	30	10	AAEE	
C#CC(=O)N1CCOCC12CNC2	1953875037	ODNDNTMULHGBAU-UHFFFAOYSA-N	180.207	-1.180	30	10	AAEE	
C[C@](O)(CO)Cn1cnc(C#N)n1	1953910899	QPMHZKHHLOZUEG-SSDOTTSWSA-N	182.183	-1.107	30	10	AAEE	
C#CC(=O)NC[C@@H]1C[C@H](N)[C@H](O)C1	1954101368	PRSZOASFNSYSLJ-GJMOJQLCSA-N	182.223	-1.166	30	10	AAEE	
C#C[C@]1(O)CCN(C(=O)[C@@H]2C[C@@H]2N)C1	1955101798	HJWIGCPDGCUSME-WEDXCCLWSA-N	194.234	-1.070	30	10	AAEE	
C[C@H](N)C(=O)NCC#CCCO	2209004522	HEECEOOJDASRDA-ZETCQYMHSA-N	170.212	-1.164	30	10	AAEE	
COCC#C[C@@H](O)[C@H]1COCCN1	2209258426	KGMGYWBPCFXDIR-RKDXNWHRSA-N	185.223	-1.015	30	10	AAEE	
C#CCNC(=O)[C@@H]1CC[C@H](O)CN1	2241250031	BMXINEXRESNJGM-YUMQZZPRSA-N	182.223	-1.151	30	10	AAEE	
C=CCS(=O)(=O)C[C@@H](O)CN	2241443073	JGPOISGQEDOIRU-LURJTMIESA-N	179.241	-1.093	30	10	AAEE	
C#CC1CC(N)(C(=O)NCCO)C1	2241470573	QPYRPDSMOZHORX-UHFFFAOYSA-N	182.223	-1.164	30	10	AAEE	
C#CCNCc1noc(C(N)=O)n1	2241702691	LBOJCVWTMGLCKS-UHFFFAOYSA-N	180.167	-1.109	30	10	AAEE	
C#CCN1CCN(C[C@H](N)CO)C1=O	2241797269	OYBOICXCIOLNME-QMMMGPOBSA-N	197.238	-1.323	30	10	AAEE	
NC(=S)NN=C(C(=O)O)C(=O)O	5368730	IOQOAHHTCQIUOD-UHFFFAOYSA-N	191.168	-1.655	30	10	AAEE	
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N#CCCNC(=O)[C@H](N)CC(N)=O	37481930	YQIIHZDFUSUMGE-RXMQYKEDSA-N	184.199	-1.781	30	10	AAEE	
N/C(=N/O)N1CCS(=O)(=O)CC1	52833792	HGORUPMXZUXRTC-UHFFFAOYSA-N	193.228	-1.579	30	10	AAEE	
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C#C[C@@](C)(N)[C@@H](O)CO	104657906	MVSQXDPVQRVLEM-NTSWFWBYSA-N	129.159	-1.310	30	10	AAEE	
CC(=O)ON1C(=O)CC(=O)NC1=O	118411546	ODDXDHVGRAMAQF-UHFFFAOYSA-N	186.123	-1.067	30	10	AAEE	
C[C@@](O)(C=O)[C@@H](O)[C@H](O)CO	144965985	OSBKZZCHLHZCDB-NGJCXOISSA-N	164.157	-2.350	30	10	AAEE	
C#CC[C@@H](C)NC(=O)[C@@H](N)CC(N)=O	163221526	FGHDZXWNYYPXTD-RQJHMYQMSA-N	197.238	-1.283	30	10	AAEE	
CCOC(=O)[C@H](C#N)NC(=O)[C@H]1CO1	207036277	OBMFSEMQKMRLIV-NTSWFWBYSA-N	198.178	-1.043	30	10	AAEE	
COC(=O)C1=CC(=O)[C@H](O)[C@H](O)C1	218522725	UAWSGRLPWCNZCX-RQJHMYQMSA-N	186.163	-1.220	30	10	AAEE	
N#CCN1C[C@H](O)C[C@H]1C(N)=O	307420906	MHVOHQJBFQLJKD-RITPCOANSA-N	169.184	-1.570	30	10	AAEE	
N#CC[C@@H]1O[C@](O)(CO)[C@H](O)[C@H]1O	307464692	HGLCSVSMBNQGCQ-VWDOSNQTSA-N	189.167	-2.298	30	10	AAEE	
O=C(/C=C(\O)C(=O)C(=O)O)CO	307877547	AZZIGYIUDNBOEZ-RJRFIUFISA-N	174.108	-1.357	30	10	AAEE	
Nc1nc(N)nc(N=C[C@H](O)CO)n1	308622822	HCZXXIOKJPBAMQ-VKHMYHEASA-N	198.186	-1.909	30	10	AAEE	
N#C[C@@H](CNN)CN1CCOCC1	318800470	RZEHYWRXCJRLDY-QMMMGPOBSA-N	184.243	-1.078	30	10	AAEE	
C=CCN(CCO)C[C@H](N)C(N)=O	382535172	OANLXPFMAKAWSW-ZETCQYMHSA-N	187.243	-1.721	30	10	AAEE	
OC[C@H]1O[C@H](/C=N\O)[C@H](O)[C@H]1O	616582774	LOWIEQVCSWOMAE-RNTOPINISA-N	177.156	-2.072	30	10	AAEE	
C=C[C@](C)(O)C(=O)N[C@H]1CCNC1=O	616973324	VMQIYVTWTNFJEC-RCOVLWMOSA-N	198.222	-1.072	30	10	AAEE	
C#CCN1C#CN[C-]1CO	642821057	GLRXPWYFAFFHPC-UHFFFAOYSA-N	135.146	-1.075	30	10	AAEE	
O=CC1(OCCO)COC1	693637649	CXUGSSMOYPFSDR-UHFFFAOYSA-N	146.142	-1.037	30	10	AAEE	
N#C[C@@H]1CCN(CC(=O)NCCO)C1	694560252	JTLJHVOVSSORAV-QMMMGPOBSA-N	197.238	-1.060	30	10	AAEE	
O=C1NC(=NC/C=C\CO)NC1=O	717457891	BBPFVNDUSMYFAP-UPHRSURJSA-N	183.167	-1.863	30	10	AAEE	
Cn1nccc1CNC(=O)C#CCN	717514653	CHSROUDOBKGFHW-UHFFFAOYSA-N	192.222	-1.002	30	10	AAEE	
C#CC[C@H](O)CNC[C@@H](O)COC	717865201	BMWLHZANBOOXTE-DTWKUNHWSA-N	187.239	-1.033	30	10	AAEE	
C#C[C@H](CO)NC(=O)CCCN	718142232	ZAICZIFJRYKRJG-SSDOTTSWSA-N	170.212	-1.164	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H]1COCCO1	718194611	CNQHMQZQIMKXNU-SFYZADRCSA-N	199.206	-1.488	30	10	AAEE	
CN1C#CN[C]1C1=C=C(C(=O)O)NN1	885206282	BTZSNVUTLFNSPH-UHFFFAOYSA-N	191.170	-1.512	30	10	AAEE	
CN1C#CN[C-]1C(=O)N1CC[C@H](N)C1	885687429	HJJWFYPWASGVHS-ZETCQYMHSA-N	193.230	-1.511	30	10	AAEE	
C[C@@H](N[C@H]1CCN2C#CN[C-]12)C(N)=O	885688203	QDGDXTREQHBBMX-RQJHMYQMSA-N	193.230	-1.465	30	10	AAEE	
NCC1CC(NC(=O)[C-]2C#CON2)C1	885754067	BTDNATCVFRCXNV-UHFFFAOYSA-N	194.214	-1.132	30	10	AAEE	
C#C[C@@H](CO)/N=C1/N=C=C(F)[C-](N)N1	885799600	RQAZUYRYLJINTQ-YFKPBYRVSA-N	195.177	-1.089	30	10	AAEE	
C[C@@H](CCNC(=O)C(N)=O)NCC#N	1328403784	ZHUPMIYVRJJPTP-LURJTMIESA-N	198.226	-1.520	30	10	AAEE	
N#CCNC(=O)[C@H](O)CN	1880007625	QPPWNWCILYCKTK-SCSAIBSYSA-N	143.146	-2.054	30	10	AAEE	
NCC#CCOC[C@H](O)CO	1880175961	RQWOXGOXLSREGE-SSDOTTSWSA-N	159.185	-1.682	30	10	AAEE	
C#CCCNC(=O)[C@H](O)[C@@H](C)N	1880594415	ATYXPGKWLPPYOG-RNFRBKRXSA-N	170.212	-1.166	30	10	AAEE	
N#CCC(=O)NCC[C@H](O)CO	1880867441	SVQLHSSCYJVVPK-LURJTMIESA-N	172.184	-1.240	30	10	AAEE	
O=C1NC(=NC[C@H]2CC[C@H]2O)NC1=O	1904782852	RWDQOGIITSOKSL-RFZPGFLSSA-N	197.194	-1.641	30	10	AAEE	
O=C(NO)[C@H]1NCCC[C@@H]1O	1923808853	ZHRWNGDUEFJIIR-WHFBIAKZSA-N	160.173	-1.395	30	10	AAEE	
C[C@H](O)CN=C1NC[C@@H](CO)N1	1923833375	MJGXRUNZFFQJGZ-WDSKDSINSA-N	173.216	-1.723	30	10	AAEE	
C#CC1(O)CCN(C[C@H](N)CO)CC1	1931754865	KEPCXNFBBRBYAX-VIFPVBQESA-N	198.266	-1.234	30	10	AAEE	
OCC#CCN1CC[C@@](O)(CO)C1	1934385788	RLCXQLGJFOUNFA-VIFPVBQESA-N	185.223	-1.589	30	10	AAEE	
OCC#CCN1C[C@@H]2C[C@H]1[C@H](O)[C@H]2O	1955549478	QJMCXOOFJDFTSZ-XKNYDFJKSA-N	197.234	-1.592	30	10	AAEE	
CN(C)C[C@@H](N)C(=O)N1CC(C#N)C1	1956215009	QHQGBZKXDWYQQW-MRVPVSSYSA-N	196.254	-1.143	30	10	AAEE	
C#CC#CCNC(=O)[C@H](COC)ON	1957140490	NEDSLMQDDVNKQP-QMMMGPOBSA-N	196.206	-1.356	30	10	AAEE	
C#CCN(CCO)C(=O)CCO	1964074963	DFJANWDMIINDOD-UHFFFAOYSA-N	171.196	-1.177	30	10	AAEE	
C[C@](O)(C=O)[C@@]1(C(=O)O)C=CCN1	2209318391	RANHNSCSFHYPEY-YUMQZZPRSA-N	185.179	-1.081	30	10	AAEE	
Cn1c(=O)cc(O)n(C[C@@H]2CO2)c1=O	2241373836	YDLZCGOIXGOSGB-RXMQYKEDSA-N	198.178	-1.349	30	10	AAEE	
C#CCNCC(N)=O	20033257	QJAJFJWRQGSZNA-UHFFFAOYSA-N	112.132	-1.306	30	10	AAEE	
O=C[C@H](O)C[C@H](O)[C@@H](O)CO	25695776	KDSPLKNONIUZSZ-SRQIZXRXSA-N	164.157	-2.350	30	10	AAEE	
N=C1NC(=O)[C@@H](CS)N1	34327677	JTHQOEQNCCWDTH-UWTATZPHSA-N	145.187	-1.061	30	10	AAEE	
CN1C(=O)C(=O)N(CC=O)C1=O	50129764	HVAAGLFAZVVEHA-UHFFFAOYSA-N	170.124	-1.394	30	10	AAEE	
N/N=C1C(=N/O)/CCc2c/1no[n+]2[O-]	105410841	QSNMOODWSWIBMV-NITIKTIDSA-N	197.154	-1.253	30	10	AAEE	
C#CCN(C)C(=O)[C@@H]1C[C@H](O)CN1	130006837	MWIFVQITGCLUON-YUMQZZPRSA-N	182.223	-1.199	30	10	AAEE	
CN/C(=N\N)NCCS(N)(=O)=O	164648254	FRBBKYZGMCTZPN-UHFFFAOYSA-N	195.248	-2.686	30	10	AAEE	
NNOC(=O)CCN1CC[C@@H](N)C1	203617008	OBICEBRERRZQPK-ZCFIWIBFSA-N	188.231	-1.669	30	10	AAEE	
CO[C@H]([C@H](O)[C@H](O)C=O)C(C)(C)O	219537597	VXFVJCLMUVIKKX-FSDSQADBSA-N	192.211	-1.307	30	10	AAEE	
C=C(C(N)=O)[C@H](NC(C)=O)C(=O)O	224029360	KSMBFYOZKMDYTI-YFKPBYRVSA-N	186.167	-1.383	30	10	AAEE	
NC(N)=NN=CC=NN=C(N)N	256797748	JCJMVSDVPRRNSU-UHFFFAOYSA-N	170.180	-2.495	30	10	AAEE	
N#C[C@@H]1CC[C@@H]2C(=O)NCC(=O)N12	259692698	NFQOJVBJXXVFIC-NTSWFWBYSA-N	179.179	-1.001	30	10	AAEE	
N#C[C@@H](N)CN1CCCNC(=O)C1	260959961	NOZQRADVMMRNBB-SSDOTTSWSA-N	182.227	-1.341	30	10	AAEE	
C#CCCN1CC[C@](O)(C(N)=O)C1	306283388	IIRIAWGDTAEQAV-SECBINFHSA-N	182.223	-1.068	30	10	AAEE	
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CC#CC[C@@H](N)C(=O)NOCCO	1883010359	MXGHFHIBHJYHQN-SSDOTTSWSA-N	186.211	-1.233	30	10	AAEE	
N#CC[C@H](O)CN1CCN(N)C1=O	1884112157	OKEBSDXOVLQEPV-LURJTMIESA-N	184.199	-1.128	30	10	AAEE	
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C=C[C@@H](O)CN1CC([C@H](O)CO)C1	1887170342	BGRITCNQFFGBRR-RKDXNWHRSA-N	187.239	-1.182	30	10	AAEE	
COC(=O)[C@@H](N)CC#CCN	1887592747	NRCOQMWBCCSKGP-LURJTMIESA-N	156.185	-1.161	30	10	AAEE	
CCC#CC(=O)N[C@@H]1CC(=O)NC1=O	1890829993	QCMGTZGKYFIMNR-ZCFIWIBFSA-N	194.190	-1.069	30	10	AAEE	
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C#C[C@@H](C)NC(=O)[C@H](N)CCC(N)=O	1905562027	BUEQFUBPGRMMAS-RNFRBKRXSA-N	197.238	-1.283	30	10	AAEE	
CN=C1NCCN1CCO	1923413676	ZNKKIZVHTVCUAJ-UHFFFAOYSA-N	143.190	-1.130	30	10	AAEE	
C=C(COC)C(=O)NCC(N)=O	1923867752	CRGURDRMENYHNY-UHFFFAOYSA-N	172.184	-1.210	30	10	AAEE	
C#CC(=O)[C@@]1(O)CCNC[C@H]1OC	1929192307	FXKFTKSSHIADLM-BDAKNGLRSA-N	183.207	-1.072	30	10	AAEE	
Cn1ncc(C#CCNCCO)n1	1933462853	STSIAMHQMIFVQO-UHFFFAOYSA-N	180.211	-1.252	30	10	AAEE	
C#CCNC[C@](O)(CO)COC	1953468448	YTVNDXVAWHGZBR-QMMMGPOBSA-N	173.212	-1.421	30	10	AAEE	
C=C(CO)CN(C)C[C@H](O)CN	1953575592	HSQRLGHGCHWXHP-MRVPVSSYSA-N	174.244	-1.214	30	10	AAEE	
N=c1[nH]c(=NCC#CCO)[nH]cc1N	1955122936	TWWMDBHKQTTYEF-UHFFFAOYSA-N	193.210	-1.699	30	10	AAEE	
C#CCNC(=O)CNC(=O)CCOC	1962765091	UUXLATAVPJXJAN-UHFFFAOYSA-N	198.222	-1.112	30	10	AAEE	
N=c1[nH][nH]c(=NCC#CCCO)[nH]1	2209151661	MCEGPPDUJKPAAE-UHFFFAOYSA-N	181.199	-1.563	30	10	AAEE	
NCCOCCOCCC(=O)NO	2241510724	JSQYODAADXPGFG-UHFFFAOYSA-N	192.215	-1.126	30	10	AAEE	
NCC#CC(=O)N1C[C@@H]2C[C@H](C1)[C@H]2O	2241833306	MTAQUHOOAPOYJS-DIYOJNKTSA-N	194.234	-1.212	30	10	AAEE	
C[C@H](N)C#CC(=O)NC#N	2297010267	PJRURSVKPZGVOL-YFKPBYRVSA-N	137.142	-1.066	30	10	AAEE	
O=C[C@H](O)[C@H](F)[C@@H](O)[C@@H](O)CO	28630718	RMHCJIQOFXULDL-BXKVDMCESA-N	182.147	-2.402	30	10	AAEE	
NC(N)=NSCC[C@H](N)C(=O)O	38584228	YYNCADGCYPOEPI-VKHMYHEASA-N	192.244	-1.290	30	10	AAEE	
N#C[C@@H]1NC(=O)[C@@H]1N	39428490	COSWOCLSNXBQQB-STHAYSLISA-N	111.104	-1.664	30	10	AAEE	
CN(CC/C(N)=N/O)c1nnnn1C	62938835	MNPACCJVSAPBRE-UHFFFAOYSA-N	199.218	-1.217	30	10	AAEE	
C#CCCNC[C@H](O)CO	69770025	KBRLOWDRDJUCGZ-ZETCQYMHSA-N	143.186	-1.048	30	10	AAEE	
O=C(NO)[C@@H]1Cc2nc[nH]c2CN1	86233456	XSTJHAPXGSIJQE-YFKPBYRVSA-N	182.183	-1.071	30	10	AAEE	
C#CC(=O)[C@@H](N)CCS(C)(=O)=O	135340067	MFQZHXFCUXGDMD-LURJTMIESA-N	189.236	-1.049	30	10	AAEE	
C[C@H](CO)/N=C(\N)N=C(N)N	215877539	XKWFYHYQYISMFZ-GSVOUGTGSA-N	159.193	-2.045	30	10	AAEE	
N/C(CNCCc1ncno1)=N\O	231814272	HBCDDBXYFPQXDB-UHFFFAOYSA-N	185.187	-1.052	30	10	AAEE	
C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O	255990949	NUYNQYILQHTROB-ZVPSTABDSA-N	194.183	-2.990	30	10	AAEE	
CN(CC#N)CN1C[C@@H](O)CC1=O	306153518	BODYRPLXQGPEAK-ZETCQYMHSA-N	183.211	-1.008	30	10	AAEE	
C=CCO[C@@H]1CO[C@H](O)[C@@H](O)[C@H]1O	306454834	MHFUJBUWHSFIML-KVPKETBZSA-N	190.195	-1.372	30	10	AAEE	
C[C@H](O)C(=O)[C@@H](C#N)S(C)(=O)=O	306966933	OXSBLYCTICXMKQ-CRCLSJGQSA-N	191.208	-1.127	30	10	AAEE	
C#CC(=O)N1CCC(O)(C(N)=O)CC1	307584818	JVUJIIGPUYQFCY-UHFFFAOYSA-N	196.206	-1.542	30	10	AAEE	
C[C@H](C#N)OCCNCC(N)=O	308002945	JEYFBTULDAWPOU-ZCFIWIBFSA-N	171.200	-1.010	30	10	AAEE	
C=CCOC[C@H]1O[C@H](O)[C@H](O)[C@H]1O	383830437	DGXHOMGQTYEEQX-CWKFCGSDSA-N	190.195	-1.372	30	10	AAEE	
C#CC[C@H](CO)N[C@@H]1CCNC1=O	717780279	BMISNVUCYLZHOA-HTQZYQBOSA-N	182.223	-1.151	30	10	AAEE	
NCCS(=O)(=O)NCC#CCO	722271361	DKZGRRZTNRAIRP-UHFFFAOYSA-N	192.240	-2.140	30	10	AAEE	
O=C(NC[C]1NC#CN1)[C@H]1CCN1	725451315	VPRMNDNOQJYSDB-ZCFIWIBFSA-N	179.203	-1.935	30	10	AAEE	
O=C(CN1NC#CN1)NC1CC1	885280267	FEUIZEJDYASNIT-UHFFFAOYSA-N	166.184	-1.492	30	10	AAEE	
C[N+]1=C=C(C(=O)CN2CCCC2)NN1	885687615	UDWRWSQGGRZBPQ-UHFFFAOYSA-N	195.246	-1.130	30	10	AAEE	
N#C[C@@H](CO)NC(=O)[C@@H]1CCNC1=O	1157963805	QSFLXCJPPGVOCY-NTSWFWBYSA-N	197.194	-1.877	30	10	AAEE	
C#C[C@H](CS(=O)(=O)CC)NN	1880344984	CTYIILAWLGOULA-ZCFIWIBFSA-N	176.241	-1.114	30	10	AAEE	
C=C[C@H](O)CN1C[C@H](O)[C@H](O)C1	1881263773	NISPWBYRUZNXPO-BIIVOSGPSA-N	173.212	-1.429	30	10	AAEE	
C#C[C@]1(OC[C@H](O)CO)CCNC1	1881942861	SRJRAIAXYWPUMA-BDAKNGLRSA-N	185.223	-1.279	30	10	AAEE	
C=C[C@@H](N)C(=O)NCCOCCO	1882541361	UPJXEAGTECIEKL-SSDOTTSWSA-N	188.227	-1.375	30	10	AAEE	
N#CCNC(=O)C[C@@H]1COC[C@@H]1N	1882797882	RPLPKAFRLGPBKR-RQJHMYQMSA-N	183.211	-1.010	30	10	AAEE	
C#CC(=O)N[C@@H]1C[C@H](CO)[C@H](O)[C@H]1O	1885006413	JTQFWQGXFMZRKE-YGBUUZGLSA-N	199.206	-2.162	30	10	AAEE	
CN=C(NC)N1C[C@H](O)C[C@H]1CO	1886211914	RGIZQANTZYHXSJ-NKWVEPMBSA-N	187.243	-1.381	30	10	AAEE	
CNC(=O)[C@@H](C)NC(=O)C#C[C@@H](C)N	1889817716	YJLGOLWUOTZUKZ-RNFRBKRXSA-N	197.238	-1.412	30	10	AAEE	
C#CC[C@H](N)C(=O)N1CC(O)(C#C)C1	1917123723	AAPXQJWEAGZPKC-QMMMGPOBSA-N	192.218	-1.457	30	10	AAEE	
C=C1COC[C@@H]1NC(=O)C1(N)COC1	1918810860	BUFSEYSIBYOUMK-ZETCQYMHSA-N	198.222	-1.215	30	10	AAEE	
N#CCON[C@@H]1COC[C@@H]1O	1930369955	OIPGKJBWJKDSBP-RITPCOANSA-N	158.157	-1.209	30	10	AAEE	
C[C@]1(CO)C[C@H](O)CN1CC#CCO	1934386908	GZYJNGWXTVAUCT-VHSXEESVSA-N	199.250	-1.200	30	10	AAEE	
C#CC1(O)CN([C@@H]2C[C@H](N)C[C@@H]2O)C1	1956359140	OMLOOMJADFQNTQ-YIZRAAEISA-N	196.250	-1.483	30	10	AAEE	
CN=C(NC)N(C)[C@H]1CC(=O)NC1=O	1956858507	NRJXBZLFCAVVCF-YFKPBYRVSA-N	198.226	-1.462	30	10	AAEE	
O=CCN1CC[C@@](O)(CO)[C@H](O)C1	2209148122	XYQCKODGUCSQOW-HTQZYQBOSA-N	189.211	-2.025	30	10	AAEE	
C#C[C@@H](C)OC(=O)[C@@H]1CNC(=O)[C@@H]1N	2209805343	JKIFOMPTNUSNMM-FSDSQADBSA-N	196.206	-1.375	30	10	AAEE	
N#CC1CN(C[C@@H](N)CO)C1	2241786118	GUFIOFQRKZDFLN-SSDOTTSWSA-N	155.201	-1.239	30	10	AAEE	
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N#CCNC(=O)[C@@H](N)CCC(=O)O	82962440	XNUCBHLUKGCPRK-YFKPBYRVSA-N	185.183	-1.182	30	10	AAEE	
C[C@H](C#N)S(=O)(=O)NCCO	83919890	ZBEJDSUPDVKIRO-RXMQYKEDSA-N	178.213	-1.190	30	10	AAEE	
C#CCn1c(=O)c(N)c(N)n(C)c1=O	196759414	JVSCWYFAGIXQPU-UHFFFAOYSA-N	194.194	-1.655	30	10	AAEE	
N#C[C@@H]1CNN[C@H]1N	202329074	CXXKHGKFINTQAK-QWWZWVQMSA-N	112.136	-1.481	30	10	AAEE	
N[C@@H]1CCOC[C@H]1C(=O)NO	238612300	RPARKGKDSALKLB-RFZPGFLSSA-N	160.173	-1.144	30	10	AAEE	
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C#CCONC[C@H](O)CC(=O)O	307992230	UGTXCJXXEWPSKU-ZCFIWIBFSA-N	173.168	-1.024	30	10	AAEE	
C=C(CN)CN1C[C@@H](O)[C@H](CO)C1	316758593	QVNUDXLPQFMFJI-DTWKUNHWSA-N	186.255	-1.214	30	10	AAEE	
C=C[C@H](CO)NC(=O)CNC(N)=O	388278310	KLEMHFOVWYFAIZ-RXMQYKEDSA-N	187.199	-1.682	30	10	AAEE	
C#CCON[C@H](C)C(=O)NC(N)=O	388921487	RSFATNLGCDEZJF-RXMQYKEDSA-N	185.183	-1.276	30	10	AAEE	
CON=C1CN[C@@H]1CN	397017239	BAXDBLOCICBWHD-SCSAIBSYSA-N	129.163	-1.081	30	10	AAEE	
C#C[C@@H](CO)NC(=O)C1CC(N)C1	718208483	BRNQIFCSDIHOSQ-RRQHEKLDSA-N	182.223	-1.166	30	10	AAEE	
O=C(NC[C-]1C#CNN1)[C]1C#CON1	885206348	JLKFKXYWITWMGJ-UHFFFAOYSA-N	190.162	-2.269	30	10	AAEE	
CN1C#C[C-](C[C@@H]2CNC[C@H]2O)N1	885392002	BBYHNROJGDVADW-VXNVDRBHSA-N	180.231	-1.100	30	10	AAEE	
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O=C(O)COC1=NN2NNN=C2C#C1	885741619	PBFRICXAGHXSCW-UHFFFAOYSA-N	195.138	-1.944	30	10	AAEE	
CN1C#CN[C-]1[C@H](NN)[C@@H]1CCOC1	885815714	ZPAMFWRSBJDSJY-HTQZYQBOSA-N	195.246	-1.202	30	10	AAEE	
NC[C-]1C#CN(C[C@@H]2COCCO2)N1	885848735	ORNYCIWOOBHYLV-SECBINFHSA-N	196.230	-1.326	30	10	AAEE	
CCOC(=O)C#C[C@H](O)CO	958750367	FRDFGBRIKVKMOC-LURJTMIESA-N	158.153	-1.094	30	10	AAEE	
C#CCN(C)CCNC(=O)C(N)=O	1492398790	PXXSHOYGALFFDJ-UHFFFAOYSA-N	183.211	-1.847	30	10	AAEE	
COC(=O)[C@@H](C)NC(=O)[C@@H](O)C=O	1866091757	JBSDJLXXXXBBFM-UHNVWZDZSA-N	189.167	-1.776	30	10	AAEE	
CNC(=O)[C@H](C)NC[C@@H](O)CC#N	1884123958	SUBBBWIUYOTGKR-BQBZGAKWSA-N	185.227	-1.015	30	10	AAEE	
C[C@H](N)C#CC(=O)N(C)CC(N)=O	1889815648	BDSBPSAIALALTN-LURJTMIESA-N	183.211	-1.719	30	10	AAEE	
Cn1nnc(C(=O)[C@](C)(O)CC=O)n1	1929112798	LEDVMKVSEOQVAN-SSDOTTSWSA-N	198.182	-1.267	30	10	AAEE	
Cc1nc(C(=O)[C@@H](O)C=O)nn1C	1929143820	ZJSWFNJKPHPKDK-YFKPBYRVSA-N	183.167	-1.134	30	10	AAEE	
N#Cc1c[nH]cnc1=NNCCO	1929838716	RSSZLDZHLKQFFW-UHFFFAOYSA-N	179.183	-1.321	30	10	AAEE	
CO[C@H]1CN[C@H](C(=O)NOCC#N)C1	1930355477	RWOHUDLUCTVXPU-RQJHMYQMSA-N	199.210	-1.065	30	10	AAEE	
CO[C@H](CN)CC(=O)NOCC#N	1930369957	OJMZNAOLYOEYJW-LURJTMIESA-N	187.199	-1.078	30	10	AAEE	
C#CC(=O)N[C@@H]1COC[C@H]1CN	1933416700	CSHABGPDZBGFBE-RNFRBKRXSA-N	168.196	-1.291	30	10	AAEE	
CC#CC(=O)N1CC(O)(CN)C1	1933894741	YBPAWRLTUKFJSM-UHFFFAOYSA-N	168.196	-1.458	30	10	AAEE	
CS(=O)(=O)CC[C@@H](O)[C@@H](N)C#N	1951370363	BSHAZDJQAOLRDX-NTSWFWBYSA-N	192.240	-1.367	30	10	AAEE	
C#CC[C@H](N)C(=O)N[C@@H]1C[C@H]1CO	1954309408	GJGTWKSWKYRPNI-BIIVOSGPSA-N	182.223	-1.166	30	10	AAEE	
C#CCC(=O)N1C[C@@H]2C[C@H]1[C@H](O)[C@@H]2O	1955548471	ISNARVAUCCMCNV-MFDQJXRNSA-N	195.218	-1.038	30	10	AAEE	
O=C(O)[C@H]1C[C@@H](OCC#CCO)CN1	1956431566	PUIZUVDHSCFTFW-HTQZYQBOSA-N	199.206	-1.186	30	10	AAEE	
C#CC1(F)CN(C(=O)c2nn[nH]n2)C1	1956985404	XMXCBKXIZLRXCQ-UHFFFAOYSA-N	195.157	-1.003	30	10	AAEE	
Cn1nnc(CNCC#CCCO)n1	2209515607	YYSKBVMVAWFERH-UHFFFAOYSA-N	195.226	-1.315	30	10	AAEE	
C#CCN(C[C@H](N)C(N)=O)OC	2241780511	NWDKPBUOQWAYDX-LURJTMIESA-N	171.200	-1.704	30	10	AAEE	
C[C@@]1([N+](=O)[O-])C(=O)NC(=O)N[C@H]1O	3652232	ZODBWYHSSOMJNZ-VHUNDSFISA-N	189.127	-1.820	30	10	AAEE	
N#CCS(=O)(=O)NCCC(N)=O	44509729	ZRDZPYLIKFCCSP-UHFFFAOYSA-N	191.212	-1.695	30	10	AAEE	
C#CCN1C(=O)CNC(=O)[C@@H]1C	83097119	MVALNRWEDSKOGL-LURJTMIESA-N	166.180	-1.034	30	10	AAEE	
N#Cc1ncn(CCC(=O)ONN)n1	85497448	ZIOSNPIIVYHPLV-UHFFFAOYSA-N	196.170	-1.539	30	10	AAEE	
N#C[C@@H]1CNCCN1C(N)=O	85806984	PLBJHOCKADAXCG-RXMQYKEDSA-N	154.173	-1.138	30	10	AAEE	
CNC(=O)/C=[N+](\[O-])O	137051443	SCKOYGXCCFINQW-UHFFFAOYSA-N	118.092	-1.297	30	10	AAEE	
C#CCCC(=O)NC(CO)CO	236509296	LJOIGMRAMMQGPK-UHFFFAOYSA-N	171.196	-1.131	30	10	AAEE	
C=C1O[C@@H](OC)[C@H](O)[C@@H](O)[C@@H]1N	238339374	MHJDATGSJUTVNM-XZBKPIIZSA-N	175.184	-1.448	30	10	AAEE	
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COC(=O)C#C[C@H](O)[C@H](C)O	307744307	OIKNYUSXHWRCMU-WDSKDSINSA-N	158.153	-1.096	30	10	AAEE	
C#CCONCC(=O)N1CCOCC1	379659883	OSKAHAOUYDFBCX-UHFFFAOYSA-N	198.222	-1.000	30	10	AAEE	
CCOC(=O)[C@@H]1C[C@@H](C=O)NN1	585662341	VMRIZRWMVURKAC-WDSKDSINSA-N	172.184	-1.017	30	10	AAEE	
C[C@@H](CN)NC(=O)[C]1C#CNN1	642813267	ZKDZOGABIPXDBT-YFKPBYRVSA-N	167.192	-1.950	30	10	AAEE	
C#CC[C@H](CO)NC(=O)[C@@H]1CCN1	717785433	DRXRBEJEAFQJKY-SFYZADRCSA-N	182.223	-1.151	30	10	AAEE	
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CN[C@@H]([C]1NC#CS1)[C-]1NC#CN1	885211140	JNGOMBGUYTXFFN-ZCFIWIBFSA-N	192.247	-1.081	30	10	AAEE	
C[C-]1C#CC(O)=C([C@@H]2NCC(=O)N2)N1	885614312	DOSBVVGQXHNWSQ-SECBINFHSA-N	192.198	-1.040	30	10	AAEE	
C[C@@]1(NC(=O)[C-]2C#CON2)CCNC1	885758788	GFVNGIOZFPFCLJ-SECBINFHSA-N	194.214	-1.118	30	10	AAEE	
O[C@@H]1[C@H](O)CN(C[C@@H]2CO2)[C@H]1CF	1878012156	QIQXCLWDHWUEEA-CWKFCGSDSA-N	191.202	-1.239	30	10	AAEE	
N#CCNC(=O)[C@H](CN)CO	1880334928	AHWHNEHCTZLJTR-RXMQYKEDSA-N	157.173	-1.807	30	10	AAEE	
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OC[C@@H]1[C@H](O)[C@@H](O)CN1CCS	307513583	NWDOANSYOFEIGG-VQVTYTSYSA-N	193.268	-1.686	30	10	AAEE	
CC(=O)C1=C=[N+](CC(C)(C)O)NN1	642838945	RPZSVKCYPLLEFZ-UHFFFAOYSA-N	184.219	-1.065	30	10	AAEE	
C#CCN(CC#C)C(=O)[C@H]1CC(=O)N1	829377276	TVJRFHUBDMUWIH-MRVPVSSYSA-N	190.202	-1.030	30	10	AAEE	
C[C@H](C(N)=O)[N+]1=C=C(CN)NN1	885308458	LAUFVKQGILGJNP-SCSAIBSYSA-O	170.196	-2.592	30	10	AAEE	
CC1=C([C@H]2NC(=O)CC2=O)NC#CN1	885570537	MELSMUOMBBFFAZ-VIFPVBQESA-N	191.190	-1.213	30	10	AAEE	
C[C@@H](O)[C-]1NC(=C2C#CNC#C2)NO1	885573068	YBNSKWYDIGLANN-ZCFIWIBFSA-N	190.182	-1.282	30	10	AAEE	
N=C=C1N=C(N2C[C@H](O)CO2)C#CN1	885589534	HOCJRBXMVMYCGT-LURJTMIESA-N	192.178	-1.353	30	10	AAEE	
C[N+]1=C=C([C@@H](N)CN2C#CNN2)NN1	885615448	RXHZKLLPXFQSRX-LURJTMIESA-N	194.222	-3.224	30	10	AAEE	
CN1C#C[C-](C(=O)N2CC(CO)C2)N1	885754138	IPCKGDCUBMUMEU-UHFFFAOYSA-N	194.214	-1.620	30	10	AAEE	
NC(=O)C[N+]1=C=C([C@@H]2CCCN2)NN1	885767670	NTFRFJHBINBJFG-LURJTMIESA-O	196.234	-2.187	30	10	AAEE	
C=CCNC(=O)O[C@@H](CN)C(N)=O	1881717111	SENZFVJJCBLGJJ-YFKPBYRVSA-N	187.199	-1.289	30	10	AAEE	
C=C(F)CN1C[C@H](O)[C@@H](O)[C@@H]1CO	1883946067	JWTWPUBEOQOHGZ-FXQIFTODSA-N	191.202	-1.132	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@@H]2C=CCN2)C1	1884605974	ZCPCQWIBCYKTRB-QMMMGPOBSA-N	192.218	-1.279	30	10	AAEE	
N#CCN(CC#N)C(=O)[C@H](CN)CO	1887257248	HDWJAHIIWPWYRE-SSDOTTSWSA-N	196.210	-1.571	30	10	AAEE	
N#CC1(F)CN([C@H]2CNC[C@@H]2O)C1	1888382097	QYWVDYUUPDYCRR-BQBZGAKWSA-N	185.202	-1.133	30	10	AAEE	
CN(O)C(=O)CNCC[N+](=O)[O-]	1923857696	SHFZDAVHAGTPQN-UHFFFAOYSA-N	177.160	-1.300	30	10	AAEE	
NC(=O)C(NCC#CC1CC1)C(N)=O	1928658260	FVUAOLPEKDVKMY-UHFFFAOYSA-N	195.222	-1.671	30	10	AAEE	
NCC#CC(=O)N1C[C@H]2C(CO)[C@@H]2C1	1929060918	GCKALZGUJYKEKI-HTQZYQBOSA-N	194.234	-1.355	30	10	AAEE	
C#C[C@@H]1CCN1C(=O)C(=O)NCC#N	1931387144	PEOZJPVUURPCOR-SSDOTTSWSA-N	191.190	-1.140	30	10	AAEE	
C#CCN1CCN(C[C@H](N)CO)CC1	1931769522	SGLSXXWUJPGIEA-JTQLQIEISA-N	197.282	-1.443	30	10	AAEE	
CN(CC#CCO)C[C@H](O)CN	1934394703	AYWYQNPTOJKAMV-MRVPVSSYSA-N	172.228	-1.767	30	10	AAEE	
CC(CO)(CO)[C@H](N)C#N	1951566010	ZIJUMZKEACODJS-RXMQYKEDSA-N	144.174	-1.172	30	10	AAEE	
N#CCNC(=O)CN1C[C@@H]2C(N)[C@H]2C1	1956148381	KTDCGJDSZNEVAH-BQBZGAKWSA-N	194.238	-1.485	30	10	AAEE	
NCC#CC(=O)NC1CC(O)(CO)C1	2241591865	BMCGZZVZNDIDGM-UHFFFAOYSA-N	198.222	-2.050	30	10	AAEE	
C#CC(=O)[C@@H](O)CNC	2241975723	ZNHWDMRTHRNDHX-LURJTMIESA-N	127.143	-1.231	30	10	AAEE	
C[C@H](N)C#Cc1nc(=N)n(C)[nH]1	2297007305	LWUDSYFLNPLEIJ-YFKPBYRVSA-N	165.200	-1.074	30	10	AAEE	
OC[C@H]1N/C(=N\O)[C@@H](O)[C@@H](O)[C@@H]1O	12501978	VBXHGXTYZGYTQG-MBMOQRBOSA-N	192.171	-3.179	30	10	AAEE	in-vivo
CN[C@H](C#N)CC(N)=O	85623327	YXQCRGRIJOSPAQ-BYPYZUCNSA-N	127.147	-1.027	30	10	AAEE	
C=C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	136282164	XKNIRWHIPABRKO-BZCSJUTBSA-N	190.195	-1.985	30	10	AAEE	
CC(=O)[C@@H](O)[C@H](O)C=O	148022895	JLVNMCMGUWUGCO-RFZPGFLSSA-N	132.115	-1.504	30	10	AAEE	
N/N=C(\N)NCCC(=O)N1CCCC1	163637465	BXGUAYMJTJUITC-UHFFFAOYSA-N	199.258	-1.223	30	10	AAEE	
OC[C@@H](O)[C@@H](O)C/C=N/O	215499261	AIDWGPHOVBTWBY-QXLYYGHCSA-N	149.146	-1.449	30	10	AAEE	
CN1CCC[C@H](/N=C(\N)N=C(N)N)C1	215785389	PJTKASJEIYKABL-LURJTMIESA-N	198.274	-1.331	30	10	AAEE	
C=C(CNCC(N)=O)C(=O)O	232440310	JDCRISBQPVNCIV-UHFFFAOYSA-N	158.157	-1.298	30	10	AAEE	
C[C@H]1CNC(=O)CN1C[C@@H](N)C#N	261056427	KZTHQMAJIOQWGP-BQBZGAKWSA-N	182.227	-1.342	30	10	AAEE	
N#C[C@@H]1CN([C@@H](CN)C(=O)O)CCO1	300812731	ARQVBZYIWGJBSS-RQJHMYQMSA-N	199.210	-1.377	30	10	AAEE	
C#C[C@]1(O)CCN(CCC(N)=O)C1	306182040	WGERKAXLDVFWEE-VIFPVBQESA-N	182.223	-1.068	30	10	AAEE	
C=C[C@H]1O[C@@H](O)[C@H](O)[C@H]1O	306795354	GJPUCOLNMLLFPH-JGWLITMVSA-N	146.142	-1.389	30	10	AAEE	
O=C(/C=C/[C@@H](O)CO)C(O)O	307653550	LKXBWBOPDHWWJP-ROFOPDMZSA-N	162.141	-2.224	30	10	AAEE	
C#CCN(C)C[C@H](N)C(N)=O	307678306	OEGZFXJXSLJWFV-LURJTMIESA-N	155.201	-1.636	30	10	AAEE	
CN(/C(N)=N/O)C(CO)CO	307692022	QQRBCUYQLBAEIG-UHFFFAOYSA-N	163.177	-2.025	30	10	AAEE	
C[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1S	307715014	FFQHZVCTOADGQE-RDQKPOQOSA-N	180.225	-1.256	30	10	AAEE	
NC(=O)[C@H]1CCCN1C/C(N)=N/O	307759303	RENVOQLBHSHWKO-RXMQYKEDSA-N	186.215	-1.318	30	10	AAEE	
N[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)C=O	307917808	RQRVMSIARGXSFL-KAZBKCHUSA-N	179.172	-3.412	30	10	AAEE	
CC[C@H](NC(N)=NN)C(=O)OC	308002469	IRNOKLQMJKVKBL-BYPYZUCNSA-N	174.204	-1.284	30	10	AAEE	
C#CCONC1(CC(=O)O)CNC1	308449758	CWMINEVXIOYEPT-UHFFFAOYSA-N	184.195	-1.043	30	10	AAEE	
NN=C[C@H](N)[C@H](O)[C@H](O)[C@H](O)CO	388439410	SNUXGKIHLBLRSZ-BGPJRJDNSA-N	193.203	-3.667	30	10	AAEE	
C#CC(=O)NCc1nnnn1C	575519781	VJVJCYBKWJNOJZ-UHFFFAOYSA-N	165.156	-1.541	30	10	AAEE	
Cn1nnc([C@@H](O)CC=O)n1	575519789	VOUJOGFGRCHKHG-BYPYZUCNSA-N	156.145	-1.168	30	10	AAEE	
Cn1nnnc1C#CCNC(=O)CN	687878615	VHZHKSQIHIBHNM-UHFFFAOYSA-N	194.198	-2.364	30	10	AAEE	
C#CCN[C@@H](C)[C@@H](O)CO	698991644	BXQJRFURCAUZSB-BQBZGAKWSA-N	143.186	-1.049	30	10	AAEE	
C#CC[C@H](CO)NC(=O)[C@H](N)CC#C	717708324	AFZAODMYKFOMEP-RKDXNWHRSA-N	194.234	-1.163	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H]1CCNC1	718141048	FIFQAGKWFDDBIU-YUMQZZPRSA-N	182.223	-1.294	30	10	AAEE	
C#C[C@@H](CO)N[C@@H](CC)C(N)=O	718160365	DDBJAQMDNDGGNL-BQBZGAKWSA-N	170.212	-1.166	30	10	AAEE	
NC(=O)[C@H](O)CNCC[C@@H]1CO1	718624869	UCTOUHWXGKVQTI-PHDIDXHHSA-N	174.200	-1.789	30	10	AAEE	
C#CCNC(=O)COC(=O)C1COC1	785778847	WRTIOLQYKJTYFH-UHFFFAOYSA-N	197.190	-1.075	30	10	AAEE	
O=C(N[C@@H]1COC[C@@H]1O)[C]1C#CNN1	885217058	QKZOAUDAUPADIY-RQJHMYQMSA-N	196.186	-2.537	30	10	AAEE	
C#CCC(=O)[C-]1N[N+](C)=C=C1N	885271404	QPDXMJJYGNQSQW-UHFFFAOYSA-N	163.180	-1.216	30	10	AAEE	
N#C[C@H]1CNCCN1C(=O)C1COC1	1181005476	ODWUITAQTPPQPV-QMMMGPOBSA-N	195.222	-1.043	30	10	AAEE	
C#CCNC(=O)CN1NC(=O)C[C@@H]1C	1618394271	BEYHNJWOMLKUCO-ZETCQYMHSA-N	195.222	-1.139	30	10	AAEE	
N[C@H]1CCO[C@@H](C(=O)NO)C1	1880408058	QOBKRFRXVXXDNF-CRCLSJGQSA-N	160.173	-1.002	30	10	AAEE	
N#CCN1C[C@H](O)[C@@H](O)[C@H]1CF	1881588337	LVNZGLVBBLRBKW-VQVTYTSYSA-N	174.175	-1.115	30	10	AAEE	
CC(C)(N)[C@@H](O)C(=O)NOCC#N	1881806875	ASJGXBBLYCTZGP-YFKPBYRVSA-N	187.199	-1.344	30	10	AAEE	
C=C[C@@H](N)C(=O)NC[C@H](O)C(N)=O	1882538365	JVWQKNNNVNVLRY-UHNVWZDZSA-N	187.199	-2.538	30	10	AAEE	
N#CCNC(=O)C1(CN)CC(O)C1	1882799826	MPZKINGNOHDJII-UHFFFAOYSA-N	183.211	-1.274	30	10	AAEE	
C[C@@H](C#N)CNC(=O)[C@H](CN)CO	1882800565	FFHSGJTVLZWHLN-NKWVEPMBSA-N	185.227	-1.171	30	10	AAEE	
C#CCNC(=O)CN[C@H]1CC[C@@H]1N	1882884385	JSZYEAHDUGUNNK-YUMQZZPRSA-N	181.239	-1.185	30	10	AAEE	
C=C[C@@]1(O)CCN(C[C@H](O)CO)C1	1883354770	HJCNUCDMFGAFDH-DTWKUNHWSA-N	187.239	-1.038	30	10	AAEE	
Cn1nnnc1C#CCOCC(=O)O	1887052760	CLQQYMLAPHSBQW-UHFFFAOYSA-N	196.166	-1.337	30	10	AAEE	
C[C@H](N)C#CC(=O)NCc1cnn[nH]1	1889817379	UZAKLYVHGBUISL-LURJTMIESA-N	193.210	-1.229	30	10	AAEE	
CCN(O)C(=O)C1(N)COC1	1932884778	JPVRLBMLCGFXII-UHFFFAOYSA-N	160.173	-1.048	30	10	AAEE	
OCC#CCN1CCNC[C@H]1CO	1934376208	ASGFAFVLWYEZPB-VIFPVBQESA-N	184.239	-1.752	30	10	AAEE	
O=C(O)[C@H]1CN(CC#CCO)C(=O)N1	1934397033	UOPYJYWQHXBYTO-ZCFIWIBFSA-N	198.178	-1.540	30	10	AAEE	
C#CCN1CC(NC)(C(N)=O)C1	1953656448	KYGLOEAREXXDEC-UHFFFAOYSA-N	167.212	-1.621	30	10	AAEE	
COCC#C[C@H](NN)c1ncnn1C	2209732188	FLTDMUBGSRLPAS-ZETCQYMHSA-N	195.226	-1.031	30	10	AAEE	
C#C[C@H]1COCCN1C[C@@H](O)C(=O)O	2209902778	NZBJOSUHDPNIBV-JGVFFNPUSA-N	199.206	-1.234	30	10	AAEE	
C=C(C(=O)O)[C@@H](O)[C@H](N)C(=O)O	13353311	RSYBGFZORPFBEV-IUYQGCFVSA-N	175.140	-1.600	30	10	AAEE	
N/C=C1\C(=O)CN(CC(N)=O)C1=O	33892921	LSYXRHADYKGLEY-DAFODLJHSA-N	183.167	-2.274	30	10	AAEE	
N#CCNC(=O)C(=O)NCCCO	52855561	ILLZVBPMVHRAKA-UHFFFAOYSA-N	185.183	-1.875	30	10	AAEE	
C[C@]1(C(=O)NCC#N)COC[C@@H]1N	85394872	UWNCGFLORZNYQC-XPUUQOCRSA-N	183.211	-1.010	30	10	AAEE	
N#CCC(CO)(CO)CO	146407356	JFEZYEDPIUIPIJ-UHFFFAOYSA-N	145.158	-1.137	30	10	AAEE	
O=C[C@]1(O)O[C@H](CO)[C@@H](O)[C@H]1O	147848608	GASTVENZHLNOPA-KAZBKCHUSA-N	178.140	-3.013	30	10	AAEE	
N/N=C(\N)NCC(=O)N1CCCCC1	161665380	AFLQWHZSZQGGIE-UHFFFAOYSA-N	199.258	-1.223	30	10	AAEE	
O=C1COC(=O)/C1=N\O	205070625	SZCNBRZQASOGGF-HYXAFXHYSA-N	129.071	-1.058	30	10	AAEE	
CS(=O)(=O)O[C@@H]1COC[C@H]1O	220084983	DHOHYANNTSRCFL-RFZPGFLSSA-N	182.197	-1.278	30	10	AAEE	
CO/N=C/[C@@H](O)[C@H](O)[C@H](O)CO	220559396	DIECXUFCUPHXQL-FQYDDSIVSA-N	179.172	-2.306	30	10	AAEE	
C[C@H](C#N)N(CC(N)=O)CC(=O)O	230929140	HLDGQYONHVNTMG-RXMQYKEDSA-N	185.183	-1.230	30	10	AAEE	
O=C[C@H](O)[C@@H]1OCOC[C@@H]1O	238704724	HUKZNIBMTBHEGC-ZLUOBGJFSA-N	162.141	-1.720	30	10	AAEE	
C=C[C@](O)(C=O)[C@H](O)[C@@H](O)CO	238711237	UAXSVGMKIGOPFX-XVMARJQXSA-N	176.168	-2.184	30	10	AAEE	
C=C[C@H](NC[C@H](O)C(N)=O)C(=O)O	301011494	GFNHBRMEEBGADE-WHFBIAKZSA-N	188.183	-1.939	30	10	AAEE	
N#CCNCCn1ncnn1	307663215	WYXSQNPKJJRSKB-UHFFFAOYSA-N	152.161	-1.214	30	10	AAEE	
C=C1OC[C@H](O)[C@H](O)[C@H]1O	307743035	LMVLBMPRWRCURB-ZLUOBGJFSA-N	146.142	-1.387	30	10	AAEE	
O=CCCC(=O)N[C@@H]1COC[C@H]1O	379383991	MJXUQCVDJQVPHN-RNFRBKRXSA-N	187.195	-1.159	30	10	AAEE	
C#CC(=O)NCc1cc(=O)n(C)[nH]1	575518858	AGCYNTUDZMBJMQ-UHFFFAOYSA-N	179.179	-1.037	30	10	AAEE	
C#C[C@@H](O)[C@@H]1COCCN1	575532853	YKCDFARREODGLO-NKWVEPMBSA-N	141.170	-1.031	30	10	AAEE	
C#CCN(C)C(=O)C[C@H](O)CN	703303970	SUJZJIWQUBRKIP-ZETCQYMHSA-N	170.212	-1.212	30	10	AAEE	
C#CC(=O)N[C@]1(C(=O)O)CCCNC1	711694566	ZTCODEPNMDZYFL-SECBINFHSA-N	196.206	-1.057	30	10	AAEE	
CON=CC(=O)N1CCN(C)C(=O)C1	809688202	DWUPMYDRYULSRR-UHFFFAOYSA-N	199.210	-1.081	30	10	AAEE	
C1#C[C](CNC2CCNCC2)NN1	885199694	UIPJXAFHGBNRGX-UHFFFAOYSA-N	179.247	-1.071	30	10	AAEE	
C#CCN(C)C1=C(CO)NC#CN1	885354538	NLMJFXXNRLSECM-UHFFFAOYSA-N	177.207	-1.176	30	10	AAEE	
C=C(C)CCn1c#[n+]c(=C=N)c1=C=N	885496039	IUKNSOPNUKSHGV-UHFFFAOYSA-N	187.226	-1.305	30	10	AAEE	
CN1C#CN[C-]1/C=C1\CC(=O)NC1=O	885570542	NAZSXZZLUPMUGW-GQCTYLIASA-N	190.182	-1.098	30	10	AAEE	
Cn1cnc(C=NNC(N)=S)n1	1881153033	FPZSILRTVHSXEP-UHFFFAOYSA-N	184.228	-1.018	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@H](C)CC(N)=O	1882535505	AREGNVANHMHFIP-RITPCOANSA-N	185.227	-1.120	30	10	AAEE	
CC#CCN[C@@]1(C(=O)O)COC[C@@H]1N	1893141280	HSNZOKFHGCKEBX-CBAPKCEASA-N	198.222	-1.220	30	10	AAEE	
C=C[C@@H](O)C1(S(C)(=O)=O)CNC1	1893429285	SOTYPZUDQWSTGJ-ZCFIWIBFSA-N	191.252	-1.080	30	10	AAEE	
N#CC[C@H](O)CN1C[C@@H](O)C[C@@H](N)C1	1903899872	PYOLCKCSPLQMMN-VGMNWLOBSA-N	199.254	-1.345	30	10	AAEE	
C#CC[C@H](O)CN[C@@H]1COC[C@H]1N	1930133221	CRYJQMYDQIWKEV-DJLDLDEBSA-N	184.239	-1.314	30	10	AAEE	
C#CC(=O)NC[C@@H]1C[C@H](N)C[C@@H]1O	1932376580	XUVCLLPYLQJLMX-FXQIFTODSA-N	182.223	-1.166	30	10	AAEE	
N#CC[C@@H](N)Cn1cnnn1	1951947131	COHPLQOWJPDJSH-RXMQYKEDSA-N	152.161	-1.086	30	10	AAEE	
CO[C@H](C(=O)NCC#N)C1CNC1	1954068644	MMLUDMXUNZZVLQ-ZETCQYMHSA-N	183.211	-1.139	30	10	AAEE	
C#CC[C@@H](COC)NC(CO)CO	2209373394	UWTDKTAUFLBOQK-QMMMGPOBSA-N	187.239	-1.033	30	10	AAEE	
C#CCONC(=O)C(C)(CO)CO	2241233576	CSAUJIHNIFUFHR-UHFFFAOYSA-N	187.195	-1.342	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H]1CCOC1=O	2241867533	QSTSDQUCTZCCSL-RITPCOANSA-N	184.195	-1.069	30	10	AAEE	
CN1CCN(/C(N)=N/N)C(C)(C)C1=O	87289330	XODJFJGVPJUDPJ-UHFFFAOYSA-N	199.258	-1.273	30	10	AAEE	
O=S1(=O)OC[C@H](O)[C@@H](CO)O1	100034136	YIBCXZVHGMZFEK-IUYQGCFVSA-N	184.169	-2.000	30	10	AAEE	
C[C@H]1CN(C)C(=O)C(=O)N1CC=O	108336701	MLUGZDUGGGWRBY-LURJTMIESA-N	184.195	-1.126	30	10	AAEE	
O=S(=O)(O)ONC1=NCCN1	136207109	BVBZGVMLYKQBKO-UHFFFAOYSA-N	181.173	-1.730	30	10	AAEE	
O=C[C@H](O)[C@H](F)[C@H](O)CO	144665480	PHTXLWFZUASDIV-LMVFSUKVSA-N	152.121	-1.763	30	10	AAEE	
C#C[C@@H](NN)[C@H]1COCCO1	158068416	PFJMCRQCMNAJOD-RNFRBKRXSA-N	156.185	-1.133	30	10	AAEE	
CCN/C(=N\N)N[C@@H]1CCCNC1=O	165118430	TXUNWYHKLFEKGR-ZCFIWIBFSA-N	199.258	-1.306	30	10	AAEE	
C/C(=N/NC1=NCCN1)C(=O)O	204952032	BLHCQFUDHBUSOM-WTKPLQERSA-N	170.172	-1.004	30	10	AAEE	
CC(=O)NC[C@H]1O[C@H](O)C=CC1=O	206057551	ABVNFZWIWOEPJL-SFYZADRCSA-N	185.179	-1.035	30	10	AAEE	
CN(C)C(=O)CS(=O)(=O)CC=O	300771466	QIHABIAIUHDEHQ-UHFFFAOYSA-N	193.224	-1.312	30	10	AAEE	
N#C[C@@H]1[C@@H](O)C(=O)N[C@H]1C(=O)O	306467440	KZSLZNIFDYCWHQ-PZGQECOJSA-N	170.124	-1.930	30	10	AAEE	
C#CC(=O)N1C[C@@H](O)C[C@@H]1C(N)=O	307517014	IKBNVTDZKZMGQY-NTSWFWBYSA-N	182.179	-1.933	30	10	AAEE	
C#CC(=O)N(C)C(CO)CO	307730874	LNZOMZQWFYZECM-UHFFFAOYSA-N	157.169	-1.569	30	10	AAEE	
N#CCNC(=O)[C@@H]1CO[C@@H](CN)C1	713838699	SLNJZPMHJPYAJB-NKWVEPMBSA-N	183.211	-1.010	30	10	AAEE	
CC(=O)NCC(=O)NCC#CC(=O)O	717663051	OMCCVKRXKRXJQB-UHFFFAOYSA-N	198.178	-1.673	30	10	AAEE	
C#CC[C@@H](O)CN[C@H](CN)COC	717853775	YVUIOSMTQQSLBW-RKDXNWHRSA-N	186.255	-1.066	30	10	AAEE	
CN(C)CC#CCNC[C@@H](N)C(N)=O	717876380	RVWZPFWVPPJGIB-MRVPVSSYSA-N	198.270	-2.046	30	10	AAEE	
C#C[C@H](CO)NCC(=O)N(C)C	718160413	DMAALLGIECOTLU-SSDOTTSWSA-N	170.212	-1.342	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H]1CC(=O)N1	854777754	JVZUCYXIZUDRLU-NTSWFWBYSA-N	182.179	-2.015	30	10	AAEE	
C[C@@]1(NC[C]2C#CNN2)CCOC1=O	885213095	LEYCSHUQGOQHGG-SECBINFHSA-N	194.214	-1.118	30	10	AAEE	
COC(=O)C(=O)C1=C=NNN1C	885305193	VGTSDYCFVWWXLG-UHFFFAOYSA-N	169.140	-1.353	30	10	AAEE	
NC(=O)[C-]1C#CC(N)=C(OC2CC2)N1	885614566	UHQXQBYPRHNJEW-UHFFFAOYSA-N	192.198	-1.083	30	10	AAEE	
N#C[C@@H]1CNN2[C@@H](O)NC(=O)N[C@@H]12	953116986	KNINPDWZBLVEFS-KODRXGBYSA-N	183.171	-2.139	30	10	AAEE	
CN(C)CC#CCNC(=O)CC(N)=O	1332707011	KPJUWXINZXZQIV-UHFFFAOYSA-N	197.238	-1.457	30	10	AAEE	
C#CCNC(=O)[C@@H]1CN2CCN1CC2	1850116075	XIHYITRUJQHDNP-VIFPVBQESA-N	193.250	-1.264	30	10	AAEE	
CN[C@H]1COC[C@H]1OCC#CCO	1881695602	XJMAURKQGRIQBT-DTWKUNHWSA-N	185.223	-1.015	30	10	AAEE	
Cn1ncnc1C#CC1(O)COC1	1881915318	WYKUZEUYLOSLMY-UHFFFAOYSA-N	179.179	-1.072	30	10	AAEE	
C=C[C@@H](N)C(=O)NN1CCOCC1	1882534032	HMUXLXLTUPRNFH-SSDOTTSWSA-N	185.227	-1.137	30	10	AAEE	
C=C[C@H](N)c1nc(=N)[nH]c(=NC)[nH]1	1882546515	ZYJCRTNJFSXJKW-BYPYZUCNSA-N	180.215	-1.066	30	10	AAEE	
C#CCN[C@@H]1CC(CO)(CO)C[C@@H]1O	1906110024	NGYMRGUVDAMCEX-BDAKNGLRSA-N	199.250	-1.297	30	10	AAEE	
C[C@H](CC#N)N1CC(O)(C(N)=O)C1	1915206526	WGFDLUUOHYRYAS-ZCFIWIBFSA-N	183.211	-1.179	30	10	AAEE	
CCNC1CN(CC(=O)NCC#N)C1	1932820430	GPNNKAWFCOYAGJ-UHFFFAOYSA-N	196.254	-1.080	30	10	AAEE	
C#CCN(CCO)[C@@H]1CNCCOC1	1934293204	SRIPKJBHPADGJL-SNVBAGLBSA-N	198.266	-1.098	30	10	AAEE	
N#CC1CN([C@H]2CNC[C@H]2O)C1	1953611741	BDWPLSRHWBZQSZ-JGVFFNPUSA-N	167.212	-1.226	30	10	AAEE	
N[C@H]1C[C@@H]1C(=O)NCC#CC(=O)O	1954304787	GTWFOKFLFOFJSE-WDSKDSINSA-N	182.179	-1.462	30	10	AAEE	
C#C[C@@]1(O)CCN(C[C@@H](N)CCN)C1	1955334526	IYZSUXVBEBBHSA-VHSXEESVSA-N	197.282	-1.268	30	10	AAEE	
C#CCC[C@H](N)C(=O)Nc1nn[nH]n1	1955340597	SQSCISUGIIPRNF-YFKPBYRVSA-N	194.198	-1.121	30	10	AAEE	
NCC#CC(=O)N[C@@H]1C[C@@H](O)C[C@H]1O	1956278545	RIJWZUFLKDUOOF-BWZBUEFSSA-N	198.222	-2.051	30	10	AAEE	
C#CC1(O)CN([C@@H]2C[C@H](N)C[C@H]2O)C1	1956359137	OMLOOMJADFQNTQ-DJLDLDEBSA-N	196.250	-1.483	30	10	AAEE	
C#C[C@@H](N)COCCOCC(N)=O	2209401330	AADNPUWQAMTMSS-SSDOTTSWSA-N	186.211	-1.535	30	10	AAEE	
C#CCN=c1[nH]c(=N)n(C)[nH]1	2297011642	VSTKZDFEIFQPNM-UHFFFAOYSA-N	151.173	-1.305	30	10	AAEE	
NC(=O)C#CC[C@H](N)C(=O)O	13352513	GGGZGDVSEYTDJS-BYPYZUCNSA-N	156.141	-1.723	30	10	AAEE	
O=C(NO)[C@H]1Cc2nc[nH]c2CN1	86233455	XSTJHAPXGSIJQE-RXMQYKEDSA-N	182.183	-1.071	30	10	AAEE	
C=CC[C@H](N)C(=O)N[C@@H](C)C(N)=O	128259921	BGJQVQHRJPUUMA-WDSKDSINSA-N	185.227	-1.120	30	10	AAEE	
CC(=O)O[C@H]1CC(=O)N(CC#N)[C@H]1O	213337540	QQWJIFFBNSKCBI-XPUUQOCRSA-N	198.178	-1.008	30	10	AAEE	
N#C[C@@H]1CN(C[C@@H](O)CO)CCO1	228126929	CIMSVCYXEPZKEJ-HTQZYQBOSA-N	186.211	-1.436	30	10	AAEE	
CO[C@H](CCO)[C@@H](O)C=O	238401363	URAGXLZKPQIIKA-NTSWFWBYSA-N	148.158	-1.056	30	10	AAEE	
C=C[C@@H](C(=O)O)N(CCO)CCO	300937045	CVEWSCADBVGPST-ZETCQYMHSA-N	189.211	-1.088	30	10	AAEE	
C=C[C@H]([C@@H](C)O)n1[nH]c(=O)n(C)c1=O	306231401	BYIKFMWGRLCQAO-PHDIDXHHSA-N	199.210	-1.017	30	10	AAEE	
C#CCON[C@H]1COC[C@@H]1O	306414184	NTJBGSPJUZXNFD-BQBZGAKWSA-N	157.169	-1.100	30	10	AAEE	
C#CCONC(=O)[C@H](C)NC(N)=O	308224073	DEWUQZGSCGCBHA-YFKPBYRVSA-N	185.183	-1.276	30	10	AAEE	
N[C@H](CO)[C@H](O)[C@@H](O)[C@H](O)C=O	379329959	KLXQAXYSOJNJRI-ZXXMMSQZSA-N	179.172	-3.412	30	10	AAEE	
O=C(/C(O)=C\O)[C@H](O)[C@@H](O)CO	383824028	OPVXTBBKMWUTEQ-GWNDHDOUSA-N	178.140	-1.773	30	10	AAEE	
O=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CS	387619771	CMAPKTMUFOTYAF-OMMKOOBNSA-N	196.224	-2.441	30	10	AAEE	
C=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	388515724	UMUQPWGRCGSHKW-AXMZGBSTSA-N	178.184	-2.392	30	10	AAEE	
C[C@H](C#N)C(=O)N1CC(O)(CO)C1	597704887	HNZFLPGYIPQMKU-ZCFIWIBFSA-N	184.195	-1.288	30	10	AAEE	
C=C(C=NNC(=N)N)NNC(=N)N	691811958	OBSJONXAVJHCGD-UHFFFAOYSA-N	184.207	-2.043	30	10	AAEE	
NCC#CC(=O)NC1COCCOC1	717428609	SYDXKYQMNMLCDW-UHFFFAOYSA-N	198.222	-1.520	30	10	AAEE	
NCC#CC(=O)NCCN	717429042	YABOLGQBAHNECC-UHFFFAOYSA-N	141.174	-1.977	30	10	AAEE	
C[C@@H]([C]1C#CNN1)S(N)(=O)=O	885197870	QUGFYRKJQFKKMU-BYPYZUCNSA-N	174.205	-1.736	30	10	AAEE	
CN1NNN=C1C(=O)C1=C=NC#CN1	885555183	AMJXWISVVLAYSH-UHFFFAOYSA-N	190.166	-2.101	30	10	AAEE	
N=C=C1C#CN=C(O[C@@H]2CNOC2)N1	885589504	ARWVRTYNXIPFIV-SSDOTTSWSA-N	192.178	-1.041	30	10	AAEE	
CN1C#CN[C-]1C(=O)[C@@H]1OCC[C@@H]1N	885754274	RERPSHBDSDRRKJ-POYBYMJQSA-N	194.214	-1.385	30	10	AAEE	
C#C[C@H]1CCN1C(=O)[C@H](O)CN	1880591448	UMKWSHZVVUFRQL-NKWVEPMBSA-N	168.196	-1.460	30	10	AAEE	
C[C@@H](O)[C@@H]1CCN1C(=O)C#CCN	1882400011	CVMXQVXJEQNRMM-SFYZADRCSA-N	182.223	-1.070	30	10	AAEE	
C[C@@H](C#N)CNC(=O)[C@H](N)CCO	1883267075	NMCFJGCCWFKONL-NKWVEPMBSA-N	185.227	-1.028	30	10	AAEE	
C=C[C@H](O)CN1CC[C@H](O)[C@@H](O)C1	1883340126	MSBMFSXBFVLMQJ-CIUDSAMLSA-N	187.239	-1.039	30	10	AAEE	
N#C[C@@H]1CN(C(=O)[C@H](O)CN)CCO1	1884515644	UWZPVSGHNTUMFP-RNFRBKRXSA-N	199.210	-1.943	30	10	AAEE	
C#CCN(CC(=O)O)[C@H]1COC[C@H]1N	1885287156	OTBXJACMWMCVMU-SFYZADRCSA-N	198.222	-1.268	30	10	AAEE	
N#CC1(F)CN([C@@H]2CC(=O)NC2=O)C1	1888437686	YVIAILQLYIIEJI-RXMQYKEDSA-N	197.169	-1.051	30	10	AAEE	
C#C[C@]1(O)CCN([C@@H]2COC[C@@H]2N)C1	1928973058	SNJSKWKXATZAKH-AEJSXWLSSA-N	196.250	-1.218	30	10	AAEE	
C#CC(=O)[C@@](O)(CN)COCC	1929247530	WLXZZSCOLXUAJV-MRVPVSSYSA-N	171.196	-1.085	30	10	AAEE	
C=C(CO)CN(CCO)CCO	1934319707	VBNWBFNVYVGASO-UHFFFAOYSA-N	175.228	-1.179	30	10	AAEE	
N#C[C@@H](CN)Cc1nn[nH]n1	1952291941	OEKUSTXUYTWZFJ-SCSAIBSYSA-N	152.161	-1.159	30	10	AAEE	
C=C[C@H](CO)NC(=O)[C@@H]1C[C@H]1N	1953437969	HDWYLRFLNKMILD-FSDSQADBSA-N	170.212	-1.003	30	10	AAEE	
C#C[C@@]1(O)CCN(CC[C@@H](N)CO)C1	1955337325	ZZCLVRCXMGAAGJ-NXEZZACHSA-N	198.266	-1.234	30	10	AAEE	
CCOC1(C(=O)NOCC#N)CNC1	1956816018	RAZRYHNBFYJRAW-UHFFFAOYSA-N	199.210	-1.064	30	10	AAEE	
C#CCON=c1nc(C(=O)O)n(C)[nH]1	1957045007	UUFAHCMUYODCDG-UHFFFAOYSA-N	196.166	-1.088	30	10	AAEE	
CC#C[C@@H](NC)[C@@H](O)c1nnnn1C	2209467246	IFIGKPXXXRNTPM-RNFRBKRXSA-N	195.226	-1.145	30	10	AAEE	
NCCC#CCNC(=O)c1cnn[nH]1	2209504750	DGQDBUIIYUOVNZ-UHFFFAOYSA-N	193.210	-1.113	30	10	AAEE	
C[C@]1([N+](=O)[O-])C(=O)NC(=O)N[C@@H]1O	3652227	ZODBWYHSSOMJNZ-DUZGATOHSA-N	189.127	-1.820	30	10	AAEE	
N/N=C(/N)NCCS(N)(=O)=O	82955488	IKKVMEXOPUIJPB-UHFFFAOYSA-N	181.221	-2.947	30	10	AAEE	
C#CCNCC(=O)NC[C@H](C)CO	86157510	HWXWYSYRMDWNFP-QMMMGPOBSA-N	184.239	-1.046	30	10	AAEE	
CC(=O)ON=C(N)N	104635522	HRKLTCXWTZNGPE-UHFFFAOYSA-N	117.108	-1.262	30	10	AAEE	
O=C[C@@H]1NC(=O)NC1=O	116948975	CTRXZMKNHSPVJO-REOHCLBHSA-N	128.087	-1.607	30	10	AAEE	
Nc1c(/C=N/O)[nH]c(=O)[nH]c1=O	142813549	GLWQRKFHOIQHGD-LREOWRDNSA-N	170.128	-1.547	30	10	AAEE	
COC(C#C[C@@H](O)[C@@H](O)CO)OC	238343213	KNXDYXBNFDXMHV-RQJHMYQMSA-N	190.195	-1.677	30	10	AAEE	
N#C[C@@H]1N[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	306390664	WPLCPOIAQLRTDR-REQIZBSHSA-N	188.183	-3.075	30	10	AAEE	
NC(=O)CNN=C1CCOC1	307896852	JKWLNCCKGRYUJE-UHFFFAOYSA-N	157.173	-1.162	30	10	AAEE	
CC(C)(NC(=O)C#CCN)C(N)=O	717443337	HSPPJTWZDHSDTA-UHFFFAOYSA-N	183.211	-1.671	30	10	AAEE	
C#CC[C@@H](O)CN1C[C@H](N)C1=O	717956283	PQDTTZUNQKNFIO-RQJHMYQMSA-N	168.196	-1.460	30	10	AAEE	
NC[C@H]1CN(C[C]2NC#CN2)CCO1	885216132	JERDSTPBJANMPP-QMMMGPOBSA-N	195.246	-1.753	30	10	AAEE	
N[C@H]1CCOC[C@H]1OC[C]1NC#CN1	885216926	OUIWPKOELSXOSR-JGVFFNPUSA-N	196.230	-1.280	30	10	AAEE	
OCCN1C#CN[C-]1CO	885229860	WFGCULWPVUUOFE-UHFFFAOYSA-N	141.150	-1.716	30	10	AAEE	
CN1NN/C(=C2\C#CC(N)=C=C2F)N1	885611752	VVUXKTOQCIOYNR-VURMDHGXSA-N	193.185	-1.031	30	10	AAEE	
C#CCONC(=O)C1=C=C(N)N(C)N1	885666682	CDMSOENXMIXSJR-UHFFFAOYSA-N	194.194	-1.600	30	10	AAEE	
O[C@H]1CNCCN(C[C-]2C#CON2)C1	885848709	KFDHWYIEBDDPQX-VIFPVBQESA-N	196.230	-1.720	30	10	AAEE	
OCC#CCN=c1nc[nH][nH]1	1912352549	XKCVMGGLHLROKU-UHFFFAOYSA-N	152.157	-1.366	30	10	AAEE	
C#CCOCCN1CCNC[C@@H]1CO	1931900154	XICNVEVJEGHTTH-SNVBAGLBSA-N	198.266	-1.098	30	10	AAEE	
C=C1C[C@H]1CNC[C@@H](N)C(N)=O	1953477249	BUCWCSMMTSVOLE-NKWVEPMBSA-N	169.228	-1.035	30	10	AAEE	
N#CCC(=O)NC1(CO)CNC1	1953754660	QBDNAYOYGKWJHQ-UHFFFAOYSA-N	169.184	-1.649	30	10	AAEE	
C#CC(=O)N1CCC[C@](O)(CN)C1	1954311300	JWFLTOVYHSIQJF-VIFPVBQESA-N	182.223	-1.068	30	10	AAEE	
C#CCOCC(=O)NCC(=O)OC	1963688589	YDYGHSGGJLKVEI-UHFFFAOYSA-N	185.179	-1.075	30	10	AAEE	
C#CC(CO)(CO)NC1=NCCN1	2242272237	BXVSDOPQTLGOKD-UHFFFAOYSA-N	183.211	-2.108	30	10	AAEE	
CC(=O)O[C@H]1C=CC(=O)[C@]1(O)CO	1568251	AGNRGFRAFJOXHH-JGVFFNPUSA-N	186.163	-1.220	30	10	AAEE	in-vitro
N#C[C@H]1CNCCNC1=O	23704663	PPLRFTOJLXTSEP-YFKPBYRVSA-N	139.158	-1.154	30	10	AAEE	
CN(C)CCNS(=O)(=O)CC#N	44509339	VEEIQAPNMVFCBB-UHFFFAOYSA-N	191.256	-1.009	30	10	AAEE	
N#CCN[C@@H]1CCC(=O)NC1=O	84405493	RBRKDDPHBSZIBI-RXMQYKEDSA-N	167.168	-1.095	30	10	AAEE	
C#CCNCC(=O)NCCO	86156712	KFWJQYXRUPCBHA-UHFFFAOYSA-N	156.185	-1.682	30	10	AAEE	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)/C=N/O	101921034	FQDOAQMGAIINEJ-QZWZCQCHSA-N	195.171	-3.118	30	10	AAEE	
OC[C@H](O)[C@@H](S)CO	146944280	AEELXMHQIJJMKP-IMJSIDKUSA-N	138.188	-1.370	30	10	AAEE	
CCN(C)CCN/C(=N/N)NC	164604691	RQADJYTXXXLJGP-UHFFFAOYSA-N	173.264	-1.023	30	10	AAEE	
CN/C(=N/N)N1CCNC(=O)CC1	164706132	ZULDXQSQVDYYEQ-UHFFFAOYSA-N	185.231	-1.743	30	10	AAEE	
C#CCN1C[C@@H]([C@@H](O)CO)NC1=O	238711460	SZKVZDKLVORGOZ-BQBZGAKWSA-N	184.195	-1.633	30	10	AAEE	
C=CCNC(=O)[C@H](N)C(=O)O	258675661	HZQAYDFHNGJBTL-BYPYZUCNSA-N	158.157	-1.300	30	10	AAEE	
CN1C[C@@H]2C(=O)NC(=O)[C@H]2[C@H]1C#N	259996762	GRJULUFXPFQYMC-KVQBGUIXSA-N	179.179	-1.287	30	10	AAEE	
O=C1C=C(O)[C@H](O)[C@@H](O)[C@H]1O	306392081	FHEVTLCBYGHVTH-HCWXCVPCSA-N	160.125	-1.906	30	10	AAEE	
C/C(=N\NC(N)=S)C(=O)NO	306704073	NBYZFGOIXXVKOM-QHHAFSJGSA-N	176.201	-1.299	30	10	AAEE	
N#Cc1cc(S(N)(=O)=O)ncn1	306873793	YIVVIVGWNZHIPT-UHFFFAOYSA-N	184.180	-1.004	30	10	AAEE	
CN(O)C(=O)[C@@H]1COC[C@H]1N	307574001	GZEJLEFGUFHKSW-RFZPGFLSSA-N	160.173	-1.192	30	10	AAEE	
C#CCCN1CC(=O)N[C@H](CO)C1	307577775	MOLNDIZPWXZIDY-QMMMGPOBSA-N	182.223	-1.198	30	10	AAEE	
C=CCC(=O)NC[C@H](O)CN	382480440	ISCYMYVSUHJERZ-ZCFIWIBFSA-N	158.201	-1.002	30	10	AAEE	
C/N=C(/NC)NCCOCCO	386295885	QKXKDAAEELZTJA-UHFFFAOYSA-N	175.232	-1.210	30	10	AAEE	
C#CC(=O)N(C)CC(=O)NCCOC	692851532	HHIVKUCAUHUNET-UHFFFAOYSA-N	198.222	-1.159	30	10	AAEE	
C[C@@H](CCN)N=C1NC(=O)C(=O)N1	722115876	IGRBJXWBRFVJTR-BYPYZUCNSA-N	184.199	-1.674	30	10	AAEE	
C#CCN(CC#N)CC(=O)NC(N)=O	799201731	WEHOASONIBIJHN-UHFFFAOYSA-N	194.194	-1.360	30	10	AAEE	
C[C@@H](NC(=O)[C@@H](C)O)[C]1NC#CN1	885202126	LICMGPUILNWKAG-PHDIDXHHSA-N	182.203	-1.527	30	10	AAEE	
NC[C@H]1CN(C[C]2C#CNN2)CCO1	885216171	SSGUPFWDVIWLNR-VIFPVBQESA-N	195.246	-1.753	30	10	AAEE	
CN(C[C@@H]1CNCCO1)[C]1NC#CN1	885216183	WHUIDVUSZUVQDL-QMMMGPOBSA-N	195.246	-1.535	30	10	AAEE	
C[N+]1=C=C(C(=O)NCCC#N)NN1	885367374	SNIQSQXLIGUMRS-UHFFFAOYSA-O	180.191	-1.765	30	10	AAEE	
O=C(CN1C#CNN1)N[C@@H]1CNOC1	885843426	PIFKWLVQAPUITK-ZCFIWIBFSA-N	197.198	-2.751	30	10	AAEE	
COC(=O)CC(=O)N[C@@H](C#N)CO	1334187998	OURQNESGQDPQKJ-YFKPBYRVSA-N	186.167	-1.450	30	10	AAEE	
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N#CC[C@@H](O)CN1CCNC[C@@H](O)C1	1903897905	FZOMNVDKYXESEV-RKDXNWHRSA-N	199.254	-1.473	30	10	AAEE	
N#CC[C@@H](O)CN1C[C@H](O)C[C@H]1CN	1903899854	PXDNOSHLSFWQOL-DJLDLDEBSA-N	199.254	-1.345	30	10	AAEE	
CCN=C(NN)NC[C@]1(C)CC(=O)N1	1905635965	DUEFPMSLOMXDQY-QMMMGPOBSA-N	199.258	-1.306	30	10	AAEE	
C#CC1(O)CN([C@@H]2COC[C@H]2O)C1	1917107016	GOARFDRABLPQPT-HTQZYQBOSA-N	183.207	-1.574	30	10	AAEE	
C#CC(=O)N1CC(OC)(C(=O)O)C1	1917719901	NSCCHTPLLBZLQP-UHFFFAOYSA-N	183.163	-1.068	30	10	AAEE	
CC#CC(=O)N[C@@H]1CN(C)C[C@H]1O	1928758445	QXGSXAINWKPETO-HTQZYQBOSA-N	182.223	-1.199	30	10	AAEE	
C#CC(=O)NC1(C(=O)O)CNC1	1932118827	YIXKZFOTRCFVTF-UHFFFAOYSA-N	168.152	-1.838	30	10	AAEE	
N#CC[C@@H](N)[C@H](O)CO	1952244924	OCVKPYGZBYAEIM-RFZPGFLSSA-N	130.147	-1.419	30	10	AAEE	
C#CC#CCNC(=O)CNC(C)=O	1954161745	ZCJRRWSMJJOHGK-UHFFFAOYSA-N	178.191	-1.125	30	10	AAEE	
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C#CC#CCN[C@@H]1CC(=O)N(C)C1=O	1957140348	LJIGJUYUMNZOGG-MRVPVSSYSA-N	190.202	-1.030	30	10	AAEE	
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C#CC[C@H](C)N=c1nnc(=N)[nH][nH]1	2209172893	LDODGFMHXOIXDI-YFKPBYRVSA-N	178.199	-1.075	30	10	AAEE	
C#CC1(NC(=O)[C@@H](N)CC(N)=O)CC1	2241866510	LOYRICHYQPQYJY-LURJTMIESA-N	195.222	-1.529	30	10	AAEE	
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N#CN/C(N)=N/C[C@@H](O)CO	36436842	NKLVXEYGFKXPCU-SCSAIBSYSA-N	158.161	-2.275	30	10	AAEE	
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NC(N)=N/C(N)=N/Cc1nn[nH]n1	215767452	JRHXODGLMNBNMB-UHFFFAOYSA-N	183.179	-2.712	30	10	AAEE	
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N#C[C@@H](C(N)=O)c1nc(N)nc(N)n1	307527594	GBGCBPZADAJZPN-REOHCLBHSA-N	193.170	-1.872	30	10	AAEE	
OC[C@H](O)[C@@H](O)[C@H](O)CC=NO	307941697	CNFVYZXVLSSVFU-SRQIZXRXSA-N	179.172	-2.089	30	10	AAEE	
C#CC[S@](=O)CC(N)=O	526837971	BTWXIEKVSTUZNN-VIFPVBQESA-N	145.183	-1.146	30	10	AAEE	
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NC[C@@H]1CCN(C[C]2C#CNN2)C1	642815107	LWCFPUNEUGCLNP-QMMMGPOBSA-N	179.247	-1.132	30	10	AAEE	
COCC#CCN[C@@H](C)[C@@H](O)CO	695786236	GEVPKRFJYGYXNK-IUCAKERBSA-N	187.239	-1.033	30	10	AAEE	
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N#Cc1nnn(CC(=O)O)c1N	713451152	KXLSCWDJYOVNPW-UHFFFAOYSA-N	167.128	-1.183	30	10	AAEE	
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NN=C1C#C[C-](CN2C#CNN2)NN1	885573168	PUUXOMFTKAZWKG-UHFFFAOYSA-N	190.190	-2.855	30	10	AAEE	
C[C@@H](N)C1=N/C(=C2\C#CN(C)N2)NO1	885615597	YHKVMKQRHMFYST-MPLXJBJVSA-N	193.210	-1.153	30	10	AAEE	
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C[C@H](CNC(=O)CC(N)=O)NCC#N	1317231480	NDUFYGWOBVPSKA-ZCFIWIBFSA-N	198.226	-1.520	30	10	AAEE	
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C#CCNC(=O)CCNC(=O)CON	1887694145	OADLZZNGVVHOKS-UHFFFAOYSA-N	199.210	-1.868	30	10	AAEE	
NCC#CC(=O)N1C[C@H]2C[C@H]1[C@H]2CO	1902449815	ZMSHUBBNBJGYHM-VGMNWLOBSA-N	194.234	-1.212	30	10	AAEE	
N#CCCN1CC(O)(C(N)=O)C1	1915205906	JTJUEHLHPXAEBR-UHFFFAOYSA-N	169.184	-1.568	30	10	AAEE	
C#C[C@H](CO)NC(=N)NCCOC	1920798641	RONUOTMZIWURSD-SSDOTTSWSA-N	185.227	-1.259	30	10	AAEE	
C[C@@H](O)[C@@](C)(O)C(=O)NCC#N	1923756520	SQQIFAINOVURJD-IYSWYEEDSA-N	172.184	-1.242	30	10	AAEE	
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C#CCNc1c(N)n(C)c(=O)[nH]c1=O	48484589	AZRYSVUCBWZZEI-UHFFFAOYSA-N	194.194	-1.299	30	10	AAEE	
C#C[C@H](NN)[C@H](C)S(C)(=O)=O	158102670	ATNUTFJQSCBRMU-WDSKDSINSA-N	176.241	-1.115	30	10	AAEE	
C#CCCNC(CO)(CO)CO	236494091	BYWNIKPAVUUMLS-UHFFFAOYSA-N	173.212	-1.685	30	10	AAEE	
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C#C[C@H](O)[C@H](O)[C@H](O)C(=C)CO	308075685	DFKSUTYATUFNCI-RNJXMRFFSA-N	172.180	-1.749	30	10	AAEE	
C#CCNC(=O)CC(=O)NCC#N	308186486	JPYCPEZTIJYAMX-UHFFFAOYSA-N	179.179	-1.234	30	10	AAEE	
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OC[C@H]1CN(C[C]2C#CNN2)CCO1	885217147	XNZNIWIFJYMESX-SECBINFHSA-N	196.230	-1.720	30	10	AAEE	
C#C[C@@H](O)C1=C=C(N)N(C)N1	885239205	AMSOPTVOLOBGHX-ZCFIWIBFSA-N	151.169	-1.287	30	10	AAEE	
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C[C-]1C#C/C(=N/CC2(O)CNC2)NN1	885687718	MAMQURBSFJUBPE-UHFFFAOYSA-N	193.230	-1.618	30	10	AAEE	
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C[C@H](N)[C@@H](O)C(=O)NCC#N	1880156732	JOWNIANWFBNORN-CRCLSJGQSA-N	157.173	-1.666	30	10	AAEE	
C#CCNC(=O)[C@H](O)CCN	1880298611	DPBZXXZDBSPVKJ-ZCFIWIBFSA-N	156.185	-1.555	30	10	AAEE	
C=C[C@@H](N)[C@H](O)c1nnnn1C	1880958205	GOWIDXKNNFIKLN-UHNVWZDZSA-N	169.188	-1.243	30	10	AAEE	
N#CCC(=O)NC1(CO)COC1	1881118384	MWARVUKHNZNCJM-UHFFFAOYSA-N	170.168	-1.222	30	10	AAEE	
NC(=O)[C@@H]1C(=O)NCCN1CC=O	1882587654	LIEHOVSTVXUBQI-RXMQYKEDSA-N	185.183	-2.529	30	10	AAEE	
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C#CC1(OCc2nnn(C)n2)CNC1	1884834973	POEFBUQGAVHORJ-UHFFFAOYSA-N	193.210	-1.298	30	10	AAEE	
CO[C@@H](CN)[C@@H](C#N)N1CCNCC1	1893537977	SYGZLGMHXOFCHN-BDAKNGLRSA-N	198.270	-1.243	30	10	AAEE	
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C#CC(=O)NC1=NC(=O)CN1C	1923857431	ILAXOBCYEZXICU-UHFFFAOYSA-N	165.152	-1.436	30	10	AAEE	
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CNC1(C(N)=O)CN(CC#CCO)C1	1956377017	MBCPNENWNRENIB-UHFFFAOYSA-N	197.238	-2.259	30	10	AAEE	
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C[C@@]1(NCC#CCO)CCNC1=O	2242168497	PXYJOIZXHZMGNI-SECBINFHSA-N	182.223	-1.150	30	10	AAEE	
C#C[C@]1(OCC(=O)O)COC[C@H]1N	2242316387	VQGBMUGNFYJDJR-SVRRBLITSA-N	185.179	-1.183	30	10	AAEE	
CC(=O)[C@@H](O)C#C[C@H](O)C(C)=O	104394170	HNSIKEOTDHOQJK-YUMQZZPRSA-N	170.164	-1.110	30	10	AAEE	
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CC[C@@](C)(CO)/N=C(\N)N=C(N)N	215769042	OYCZIFSVHSKODY-ZETCQYMHSA-N	187.247	-1.265	30	10	AAEE	
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CO[C@@H]1CCN(/C(N)=N/N)C1	234821441	XEGLXFUAYFTLHW-RXMQYKEDSA-N	158.205	-1.105	30	10	AAEE	
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CC#CC(=O)N[C@@H](CO)C(=O)NC	306456472	SNMLQGNSTLXXMX-LURJTMIESA-N	184.195	-1.767	30	10	AAEE	
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C#CC(=O)N1CC[C@H](O)[C@@H](CO)C1	306964747	JGVJSYRTIVJARU-SFYZADRCSA-N	183.207	-1.179	30	10	AAEE	
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C#CCN(C)[C@H](CN)C(=O)O	307679171	QDUYULWWCQGFBH-ZCFIWIBFSA-N	156.185	-1.037	30	10	AAEE	
C#CCNCC(=O)N1CCNC1=O	308405333	LITMNGCHXUBEIA-UHFFFAOYSA-N	181.195	-1.239	30	10	AAEE	
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CN1CCNC[C@H]1C(=O)NO	606247475	QXCBKVNWUIGBSK-YFKPBYRVSA-N	159.189	-1.605	30	10	AAEE	
C=C(CO)C(=O)NC1=C=[N+](C)NN1	642851288	ROENRLCFYVXLSS-UHFFFAOYSA-O	183.191	-2.173	30	10	AAEE	
CN1C#CN[C-]1[C@@H]1C[C@]1(CN)CO	885392450	RWSRJOIXSDNMRR-CBAPKCEASA-N	180.231	-1.113	30	10	AAEE	
NC(=O)CC(=O)NCC#CCO	1118314118	MEDATLFTSVVMTP-UHFFFAOYSA-N	170.168	-2.026	30	10	AAEE	
C#C[C@@H](N)COC[C@H](O)CO	1880175103	ATLDNUZQKMOODY-RNFRBKRXSA-N	159.185	-1.683	30	10	AAEE	
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C#CC(=O)N1CC[C@H](CO)[C@H](N)C1	1882123936	WGHPURRNMWTUJW-HTQZYQBOSA-N	182.223	-1.212	30	10	AAEE	
C=CC[C@@H](CN)N=c1nn[nH]n1C	1883441337	MFUSNZRBDRCFQX-LURJTMIESA-N	182.231	-1.053	30	10	AAEE	
O=C1NC(=NC[C@@H]2C=CCN2)NC1=O	1896435413	NPBIGSRQSJTMFE-YFKPBYRVSA-N	194.194	-1.884	30	10	AAEE	
C#CCCOC(=O)[C@@H]1NC[C@H](O)[C@@H]1O	1899671830	MPZFFYUMBGKGTK-RNJXMRFFSA-N	199.206	-1.754	30	10	AAEE	
C#CCN1CCN(C[C@@H](O)CO)CC1	1927737723	KVBFQZLFMVQURV-SNVBAGLBSA-N	198.266	-1.410	30	10	AAEE	
CN1C[C@@H](O)[C@H](NC(=O)C#CCN)C1	1928754782	FKVRCVWNLYBPCF-HTQZYQBOSA-N	197.238	-2.260	30	10	AAEE	
C#CC1CN(C(=O)c2nn[nH]n2)C1	1930575221	NDGVEMYHBOOYCY-UHFFFAOYSA-N	177.167	-1.095	30	10	AAEE	
O=C(O)CNC(=O)NCC#CCO	1935198882	WFZODIOBGJTKPT-UHFFFAOYSA-N	186.167	-1.634	30	10	AAEE	
C#CCONC(=O)C[C@@]1(O)CCNC1	1955555800	GLYRWAFFEBRFFK-VIFPVBQESA-N	198.222	-1.218	30	10	AAEE	
C#C[C@]1(O)CCN(C[C@](C)(O)CO)C1	1956561852	VXEMALBRJVTPQZ-UWVGGRQHSA-N	199.250	-1.200	30	10	AAEE	
C#CCONC(=O)c1nc(CN)no1	2241696768	OZLYRUXJOSDRJM-UHFFFAOYSA-N	196.166	-1.177	30	10	AAEE	
CC(=O)NC1=C[C@@H](O)[C@@H](O)CC1=O	13351152	IXJGDLQDYQZOBH-SFYZADRCSA-N	185.179	-1.299	30	10	AAEE	
C#CC#C/C=C/[C@@H](O)[C@H](O)CO	14614400	GXHHSLSRXYXWOE-JKKBLNIGSA-N	166.176	-1.107	30	10	AAEE	
C#CCN[C@H](C)C(=O)NC(N)=O	20309939	ITISALBXJZKFPF-RXMQYKEDSA-N	169.184	-1.207	30	10	AAEE	
O=C1C=CO[C@@H](CO)[C@H]1O	34360755	DRFLVTOPHKTQAY-WDSKDSINSA-N	144.126	-1.179	30	10	AAEE	
O=C1N[C@@H](O)/C(=C/O)C1=O	39061249	QBSHBZZBYDYWOL-QPHDTYRISA-N	143.098	-1.554	30	10	AAEE	
NS(=O)(=O)/N=C1/NCCO1	39121673	DZVNFECQEPNTMT-UHFFFAOYSA-N	165.174	-1.834	30	10	AAEE	in-vitro
CNC(=O)CN1CCN(CC#N)CC1	70130894	DFFLQSHSJFSBCC-UHFFFAOYSA-N	196.254	-1.126	30	10	AAEE	
C[C@@H](NCCC/C(N)=N/O)C(N)=O	70605633	OQEYULOGPIPNFQ-RXMQYKEDSA-N	188.231	-1.024	30	10	AAEE	
C#CC[C@@H](N)C(=O)NCCNC(C)=O	128263027	VPOMZCNYQPXISH-MRVPVSSYSA-N	197.238	-1.411	30	10	AAEE	
C#CCNCC(=O)N[C@H](C)CC(N)=O	220473360	ISKIMUOVHYMKDS-SSDOTTSWSA-N	197.238	-1.411	30	10	AAEE	
CN1CC[C@@H](N/C(N)=N/N)C1=O	230265609	ZHXWEXSODOKHEM-SCSAIBSYSA-N	171.204	-2.005	30	10	AAEE	
CO[C@@H]1[C@@H](C=O)O[C@H](CO)[C@H]1O	238392542	JJQYKZFIOXYSBL-DBRKOABJSA-N	176.168	-1.679	30	10	AAEE	
O/N=C1/COC[C@H](O)[C@H]1O	306634776	WWDPGVWDOQOQRH-BIBQTCKCSA-N	147.130	-1.431	30	10	AAEE	
C=C[C@@]1(O)[C@H](C)O[C@H](O)[C@H](O)[C@@H]1O	307236546	DXQNHUVCCAMHRS-GWVFRZDISA-N	190.195	-1.638	30	10	AAEE	
CC#CC(=O)NC(C(N)=O)C(N)=O	307703025	UYZWDEMGQKIOSJ-UHFFFAOYSA-N	183.167	-2.535	30	10	AAEE	
N#CC(=NO)S(N)(=O)=O	379001570	WBUBSMTUVVHTBT-UHFFFAOYSA-N	149.131	-1.414	30	10	AAEE	
CCB1OC[C@@H]([C@@H](O)[C@H](O)CO)O1	383821441	NSQAZUVWMSDSMO-VQVTYTSYSA-N	190.004	-1.376	30	10	AAEE	
C#CCONC(=O)[C@H](N)CC(N)=O	388671401	YBQAXTUFAOCDGE-RXMQYKEDSA-N	185.183	-2.130	30	10	AAEE	
CNC(=O)CNCC#CCOC	695774145	LFJNFVMUVJTQLK-UHFFFAOYSA-N	170.212	-1.028	30	10	AAEE	
Cn1nnc(C(=O)NCCC#N)n1	697232174	JVCLRSGZZKXEJH-UHFFFAOYSA-N	180.171	-1.146	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H](O)C=C	854777171	XDJFSOXIFHZZGF-RQJHMYQMSA-N	169.180	-1.356	30	10	AAEE	
C[C@H](O)C(=O)N(C)C[C]1NC#CN1	885202234	USDGNYUNGLTDAE-LURJTMIESA-N	182.203	-1.574	30	10	AAEE	
C#CCN(C)[C-]1N=C(CO)C#CN1	885354529	LIGXFQYJSUBEIH-UHFFFAOYSA-N	176.199	-1.004	30	10	AAEE	
CN1C#C[C-]([C@H](NN)[C@H]2CCOC2)N1	885815388	HORCAWOSWXYWKC-IONNQARKSA-N	195.246	-1.202	30	10	AAEE	
N#C[C@]1(N)NC=NC2=NC=N[C@H]21	1082170767	ZCAYUNJAKJTAKO-XINAWCOVSA-N	162.156	-1.395	30	10	AAEE	
C#CC(=O)Nc1ccn(CC(N)=O)n1	1457556320	ODDSOHCZRJLVOG-UHFFFAOYSA-N	192.178	-1.060	30	10	AAEE	
C=C(CO)C(=O)Nn1cnnc1	1624014776	NOHUCIBFJXTPGI-UHFFFAOYSA-N	168.156	-1.103	30	10	AAEE	
CN(O)C(=O)[C@]1(O)CCNC1	1880295479	IXRRVNYKZQTYCM-LURJTMIESA-N	160.173	-1.442	30	10	AAEE	
O=C(O)CN(O)C(=O)CCO	1880390251	LLCMJGYRHLGDBB-UHFFFAOYSA-N	163.129	-1.329	30	10	AAEE	
O=C1NC(=N[C@@H]2[C@H]3CCO[C@H]32)NC1=O	1884455557	QZQWIMGVJKTZSE-UOWFLXDJSA-N	195.178	-1.624	30	10	AAEE	
C#CCOCC(=O)N1C[C@H](O)[C@H](O)C1	1887043881	VKHPGJYLBRRLRH-OCAPTIKFSA-N	199.206	-1.800	30	10	AAEE	
C#CC#CC1CN(C[C@H](N)C(N)=O)C1	1887374700	IUWBSQQUWHUJNH-VIFPVBQESA-N	191.234	-1.633	30	10	AAEE	
C#CCNC(=O)CN[C@H](CN)C(=O)O	1887687997	YBBRPTPPACBVGV-ZCFIWIBFSA-N	199.210	-2.263	30	10	AAEE	
C#CC1(O)CN(CCCNCCO)C1	1891690332	IIZJRKLQRCHRQF-UHFFFAOYSA-N	198.266	-1.362	30	10	AAEE	
C#CCN(CCOC)C(=N)NN	1921785789	RNZKKHQMJOCNRJ-UHFFFAOYSA-N	170.216	-1.034	30	10	AAEE	
C#CC[C@H](CO)N[C@H]1COC[C@@H]1N	1930134767	NPGMWNWKYCEZGR-VGMNWLOBSA-N	184.239	-1.314	30	10	AAEE	
C#CC(=O)N[C@H]1C[C@@](N)(C(=O)OC)C1	1931344693	XKWJVQWOBAACLW-JOTVFPGJSA-N	196.206	-1.231	30	10	AAEE	
OCC#CCN1CCOC[C@@H]1CO	1934375211	XYWKHIBGQFHTJV-VIFPVBQESA-N	185.223	-1.325	30	10	AAEE	
COC(=O)[C@]1([C@H](O)C=O)CCNC1	1954813419	MSNXGZWTEJFOJU-HTRCEHHLSA-N	187.195	-1.301	30	10	AAEE	
C#CCN(CCO)CC[C@H](O)CO	1954825991	YBKVEYUYKOMMIV-VIFPVBQESA-N	187.239	-1.343	30	10	AAEE	
C#CCOC1CN(C[C@@H](N)CCN)C1	1955338628	LFYVHTGUDUYYQZ-VIFPVBQESA-N	197.282	-1.004	30	10	AAEE	
O=C1[C@H]2CC[C@@H](CN1CC#CCO)N2	1956945488	RYVXSZXICGEZOE-DTWKUNHWSA-N	194.234	-1.055	30	10	AAEE	
C#CCNCC(=O)NC[C@@H]1C[C@@H]1CO	1957221677	MRCBKTFOFZRDFZ-DTWKUNHWSA-N	196.250	-1.046	30	10	AAEE	
Cn1ccn(C[C@H]2CO2)c(=O)c1=O	61796982	XWUDDZOIEPYIJF-LURJTMIESA-N	182.179	-1.054	30	10	AAEE	
N#C[C@@H](C(=N)N)C(N)=O	104564106	HGYODEJIBSGLNI-REOHCLBHSA-N	126.119	-1.453	30	10	AAEE	
C#C[C@@H](C)Nc1n[nH]c(=O)[nH]c1=O	164859379	ALORZHRFXMDPCH-SCSAIBSYSA-N	180.167	-1.108	30	10	AAEE	
CC#CCN/C(N)=N/N	167988771	QAUOJGCMLHUIQO-UHFFFAOYSA-N	126.163	-1.212	30	10	AAEE	
C/C(=N\N)[C@@H](O)CO	238029089	IINFRVBBAZBUKM-BACQYFLQSA-N	118.136	-1.326	30	10	AAEE	
CC(C)(O)[C@H](O)[C@@H](O)[C@@H](O)C=O	238189621	DWSIBDNNPAJTCT-HCWXCVPCSA-N	178.184	-1.961	30	10	AAEE	
N#CCC[C@H](NC(N)=O)C(N)=O	238592682	MFKOTJJRLAGIJK-BYPYZUCNSA-N	170.172	-1.188	30	10	AAEE	
O=C[C@@H](O)OS(=O)(=O)O	238697651	ORHFXQYUKGJCJJ-REOHCLBHSA-N	156.115	-1.677	30	10	AAEE	
C=CCNC(=O)[C@@H](O)[C@H](O)C(=O)O	238701263	BERGGNVGMKDJAF-WHFBIAKZSA-N	189.167	-1.905	30	10	AAEE	
N#C[C@H](N)CC(=O)NC=O	259583954	FZAFZWMFICQOPI-SCSAIBSYSA-N	141.130	-1.500	30	10	AAEE	
C#CC(=O)N1C[C@H](O)C[C@@H]1CO	307200451	DDUNEOMNJZGPIK-RNFRBKRXSA-N	169.180	-1.426	30	10	AAEE	
C[C@@H](C#N)OCCNC[C@@H](O)CO	308180954	HHZIEGKONDGFOU-JGVFFNPUSA-N	188.227	-1.142	30	10	AAEE	
C#CCNC(=O)CN1CC(C(N)=O)C1	324170648	SSAMSRCNJNDLHA-UHFFFAOYSA-N	195.222	-1.847	30	10	AAEE	
O=C1C#C[C-]([C@@H]2CCCN2)NN1	642855125	PEUXSHIVYXBWLB-LURJTMIESA-N	164.188	-1.092	30	10	AAEE	
O=C1C#C[C-](C(=O)NCCF)NN1	642875567	CGWNJGOPBXVOCN-UHFFFAOYSA-N	184.150	-1.758	30	10	AAEE	
O=C(O)C#C[C@]1(O)C=C[C@@H]([N+](=O)[O-])O1	687728171	YSPZZDWHNPBYLK-FSPLSTOPSA-N	199.118	-1.048	30	10	AAEE	
Cn1cc(CNCC#CCO)nn1	717511714	CQKNPCANGJQIEQ-UHFFFAOYSA-N	180.211	-1.100	30	10	AAEE	
C#CC[C@@H](CO)NC(=O)[C@@H]1CCN1	717785435	DRXRBEJEAFQJKY-YUMQZZPRSA-N	182.223	-1.151	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H](N)COC	718145734	YVCIZLGZVHXXAK-BQBZGAKWSA-N	186.211	-1.930	30	10	AAEE	
C#C[C@@H](CO)NC[C@@H](O)CC(=O)O	718165111	OACKLXIFHNTHEG-BQBZGAKWSA-N	187.195	-1.594	30	10	AAEE	
C#C[C@H](CO)NC1(CC(=O)O)CNC1	718165249	PPGHEPAESQZWMH-SSDOTTSWSA-N	198.222	-1.613	30	10	AAEE	
O=C1N=C(NN=C2CCOC2)NC1=O	765595550	NFTQFKZBWJJXHS-UHFFFAOYSA-N	196.166	-1.635	30	10	AAEE	
C[C@H](NC(=O)C(C)(C)N)[C]1NC#CN1	885216135	JGUIUBDHXFVJHM-LURJTMIESA-N	195.246	-1.171	30	10	AAEE	
CC1=NN[C-](C(=O)N(C)CCN)C#C1	885688023	YTZKHPCAAGSWJU-UHFFFAOYSA-N	193.230	-1.082	30	10	AAEE	
CC1(O)CN([C-]2N=C(CN)C#CN2)C1	885688040	BCYUEGALJLRDJC-UHFFFAOYSA-N	193.230	-1.536	30	10	AAEE	
N#Cc1cnc(NS(N)(=O)=O)cn1	1260073828	AJGMLOTUMMPVBP-UHFFFAOYSA-N	199.195	-1.036	30	10	AAEE	
C=CCN(CCO)C(=O)[C@H](O)CN	1881769114	SHUKQSQBCJALFO-SSDOTTSWSA-N	188.227	-1.687	30	10	AAEE	
N#CC[C@@H](O)CN(CCN)CCN	1884121839	XUZQYURARAUJEA-MRVPVSSYSA-N	186.259	-1.520	30	10	AAEE	
C#C[C@H](C)C(=O)[C@]1(O)COC[C@@H]1N	1925414007	KZOHZNKBSYDKFL-ZKWXMUAHSA-N	183.207	-1.087	30	10	AAEE	
NCC(=O)NCC#Cc1ncc[nH]1	1930380119	DIRSOLSGFVBAHI-UHFFFAOYSA-N	178.195	-1.164	30	10	AAEE	
C#CCONC(=O)[C@@H]1CNC[C@@H](O)C1	1934305031	JJUDSTPTCBHWFS-YUMQZZPRSA-N	198.222	-1.362	30	10	AAEE	
OCC#CCN1CCOC[C@@H](CO)C1	1934395988	OIYUPTWWJDRQSM-SNVBAGLBSA-N	199.250	-1.077	30	10	AAEE	
N#C[C@H](CN)Cc1nn[nH]n1	1952291940	OEKUSTXUYTWZFJ-BYPYZUCNSA-N	152.161	-1.159	30	10	AAEE	
C[C@H](O)[C@@H](N)C(=O)NOCC#N	1953766471	KYYUUVQTNCTNNM-CRCLSJGQSA-N	173.172	-1.734	30	10	AAEE	
CC#CC(=O)N1C[C@@H](O)C[C@@H](N)C1	1953914869	SPGYAAQMDGCTSF-SFYZADRCSA-N	182.223	-1.070	30	10	AAEE	
C#CC[C@H](N)C(=O)N[C@H]1C[C@H]1CO	1954307638	GJGTWKSWKYRPNI-FXQIFTODSA-N	182.223	-1.166	30	10	AAEE	
C#CCOC(=O)Cn1cnc(=N)[nH]1	2241627188	KPPIHHLRAAZMNR-UHFFFAOYSA-N	180.167	-1.133	30	10	AAEE	
C=CCN(OC)C(=O)[C@H](N)CO	2241802601	ZZXMGTNPCLBGSW-ZCFIWIBFSA-N	174.200	-1.118	30	10	AAEE	
CN/C(N)=N/N=C/C(=O)O	28244763	UGOZUKUJFOVZMO-FARCUNLSSA-N	144.134	-1.409	30	10	AAEE	
C#CC(=O)NCC(=O)NCC(=O)O	35384320	KAXYZHMVPXOJHV-UHFFFAOYSA-N	184.151	-2.063	30	10	AAEE	
O=C[C@@H]1OC(=O)[C@H](O)[C@H](O)[C@@H]1O	104863555	JBQGSJDKHSBLDG-NRXMZTRTSA-N	176.124	-2.807	30	10	AAEE	biogenic
C#CC[C@@H](N)C(=O)NC1CC(O)C1	128955150	KMMKGZHBIFTILT-KAVNDROISA-N	182.223	-1.024	30	10	AAEE	
C=C[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)CO	206471030	TZKPOYYSNNHUBL-DBRKOABJSA-N	177.200	-2.425	30	10	AAEE	
N#C[C@H](N)CN1C(=O)[C@H]2C[C@@H]2C1=O	223566480	ZDVLMYNKCWWUJG-ZLUOBGJFSA-N	179.179	-1.158	30	10	AAEE	
N/N=C(/NC1CC1)N[C@H]1CNC(=O)C1	229401008	DVFNRXBXRYJCSK-ZCFIWIBFSA-N	197.242	-1.554	30	10	AAEE	
N#C[C@@H](N)CN1C(=O)C=CC1=O	261039318	HKRBQAOSJWYMCF-RXMQYKEDSA-N	165.152	-1.238	30	10	AAEE	
C[C@@H]1NC(=O)CC[C@@H]1N/C(N)=N/N	306726869	AQEMIJNNJRDCIG-WHFBIAKZSA-N	185.231	-1.569	30	10	AAEE	
C#CCN1C[C@H](O)C[C@@H]1C(N)=O	307194449	POWOSWCIHFUCHJ-RNFRBKRXSA-N	168.196	-1.460	30	10	AAEE	
C#CC(=O)N1CCN2C[C@@H](O)C[C@@H]2C1	405422528	YDTXDXSQQHRVIT-BDAKNGLRSA-N	194.234	-1.103	30	10	AAEE	
C#CC[C@@H](N)[C@@H](O)C1=C=NNN1C	642859180	BJLCEFVKCFMPKN-HTRCEHHLSA-N	180.211	-1.384	30	10	AAEE	
N#C[C@H]1CNC(=O)[C@H]1CO	710021794	VATACWAWOZDFGL-WHFBIAKZSA-N	140.142	-1.136	30	10	AAEE	
NC[C@H]1C[C@@H](C(=O)NO)CO1	713837104	LWPNKTZYTGUPRW-RFZPGFLSSA-N	160.173	-1.144	30	10	AAEE	
C[C@H](C=O)N(C)C(=O)Cn1cnnn1	714701116	ZSNCLLOVHXHLBS-ZCFIWIBFSA-N	197.198	-1.281	30	10	AAEE	
CN1C#CN[C-]1[C@@H](O)CC(=O)O	885317575	CCJNYTPMVPZGOJ-YFKPBYRVSA-N	169.160	-1.235	30	10	AAEE	
C=C(C)CONC(=O)[C@H](O)CN	1880598391	UDEHYOJMVHGILJ-ZCFIWIBFSA-N	174.200	-1.070	30	10	AAEE	
CC(C)(O)[C@@H](N)C(=O)NCC#N	1881069155	LXQZKYXLCGUQHC-YFKPBYRVSA-N	171.200	-1.276	30	10	AAEE	
C#C[C@@H]1CCN(C(=O)[C@H](O)CN)C1	1881768947	QDMUJFVARRSXHT-HTQZYQBOSA-N	182.223	-1.212	30	10	AAEE	
C#C[C@H](N)CO[C@@H](C)C(=O)NC(N)=O	1884829873	WXURJTLROALTOP-WDSKDSINSA-N	199.210	-1.453	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@H](CN)CO)C1	1887260301	RFIMLHVOQCDKNK-SSDOTTSWSA-N	198.222	-2.240	30	10	AAEE	
C#CCOCCOn1cnc(=N)[nH]1	1930873404	ABEBLTWDHKVAFP-UHFFFAOYSA-N	182.183	-1.231	30	10	AAEE	
C#CCCC(=O)N1CC(O)(CN)C1	1933893046	ILRONLZHFQPLTD-UHFFFAOYSA-N	182.223	-1.068	30	10	AAEE	
NC[C@@H]1COCCN1CC#CCO	1934379898	XZTWWGJDKMVMCG-SECBINFHSA-N	184.239	-1.358	30	10	AAEE	
O=C1CC[C@@H](NCC#CCO)CN1	1934390541	ABPCFWMVRCKWKT-MRVPVSSYSA-N	182.223	-1.150	30	10	AAEE	
O=CCN1CCN(CCO)C(=O)C1	1954042108	YSRRXSRPZHLXJA-UHFFFAOYSA-N	186.211	-1.678	30	10	AAEE	
C[C@H](C#N)CNC(=O)[C@H](N)[C@H](C)O	1954258511	AZJVRROPDWCMRN-DSYKOEDSSA-N	185.227	-1.030	30	10	AAEE	
N#CC1CN(C(=O)NC(CN)CN)C1	1956249287	XQJAVQDNNYJMNC-UHFFFAOYSA-N	197.242	-1.563	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H]1C[C@H](O)CN1	1956431810	IZIVOIVOXDVFPG-FXQIFTODSA-N	198.222	-2.181	30	10	AAEE	
O=C[C@H](OP(=O)(O)O)C(=O)O	5112666	KBLQTRXAGCIRPZ-REOHCLBHSA-N	184.040	-1.252	30	10	AAEE	
C[C@H](NCCCC(N)=O)/C(N)=N/O	70605813	LAJOSLFOIGSUIN-YFKPBYRVSA-N	188.231	-1.024	30	10	AAEE	
C#CC[C@@H](N)C(=O)N(C)CC(N)=O	128214500	VACZXMQCVGPBGD-ZCFIWIBFSA-N	183.211	-1.719	30	10	AAEE	
O=C1C=C[C@@H](CO)O[C@@H]1O	135993939	WNKYVCKDIDTELO-NJGYIYPDSA-N	144.126	-1.179	30	10	AAEE	in-vitro
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NC(=O)CNC(=O)[C]1C#CNN1	885195623	TZATYFYQWJOQQZ-UHFFFAOYSA-N	167.148	-2.811	30	10	AAEE	
CN1C#CN[C-]1CN[C@@H]1CCNC1	885382065	GCHFYZBAZWVKQT-MRVPVSSYSA-N	179.247	-1.119	30	10	AAEE	
N#C[C@]1(C(N)=O)C[C@@H]1S(N)(=O)=O	1615878544	YRSZSCAMQXVEHA-WVZVXSGGSA-N	189.196	-1.958	30	10	AAEE	
C#CCOCCNC(=O)CN	1880349350	XKTLFZMCMPOSIW-UHFFFAOYSA-N	156.185	-1.289	30	10	AAEE	
O[C@@H]1CN(C[C@@H]2CO2)[C@@H](CF)[C@H]1O	1884172994	QIQXCLWDHWUEEA-ULAWRXDQSA-N	191.202	-1.239	30	10	AAEE	
NCC#CC(=O)N1CC[C@@H](O)[C@H](O)C1	1887705773	ZAQKJKKAVZXZEA-HTQZYQBOSA-N	198.222	-2.097	30	10	AAEE	
C[C@@H](N)C#CC(=O)NCc1nc[nH]n1	1889816638	MFLQKFDWLGRLLK-ZCFIWIBFSA-N	193.210	-1.229	30	10	AAEE	
C#CCN(CCO)C(=O)C#C[C@@H](C)N	1889836208	QYXAFOIRBSQVIB-SECBINFHSA-N	194.234	-1.209	30	10	AAEE	
NCC#CCCNS(N)(=O)=O	1892474159	HOHDBDPJUVZBAF-UHFFFAOYSA-N	177.229	-1.868	30	10	AAEE	
C#CC1CN(C2(C(=O)O)CNC2)C1	1892915198	UNGOMNYIXVBMKA-UHFFFAOYSA-N	180.207	-1.022	30	10	AAEE	
C#CC1(O)CN(C(=O)CC2CNC2)C1	1917125541	XXUMMYPAVFIEJM-UHFFFAOYSA-N	194.234	-1.198	30	10	AAEE	
C=C1COC[C@H]1N[C@H]1CC(=O)NC1=O	1918821184	YOODUMAFVDXOEO-NKWVEPMBSA-N	196.206	-1.054	30	10	AAEE	
CC[C@H](O)C(=O)N[C@@H](C#N)CO	1923529581	LEQHGOQXTAESKS-WDSKDSINSA-N	172.184	-1.242	30	10	AAEE	
N=c1ccn(CC(=O)NO)[nH]1	1923846491	JQASQHKWSWYWQE-UHFFFAOYSA-N	156.145	-1.199	30	10	AAEE	
Cn1ccn(CC#CCO)c(=O)c1=O	1934400515	FDDHZYPZLXTYDY-UHFFFAOYSA-N	194.190	-1.457	30	10	AAEE	
C[C@@H](O)[C@H](N)C(=O)N(O)CC(=O)O	1954257585	QJSFVGODCABRAI-WUJLRWPWSA-N	192.171	-2.003	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H](N)C1COC1	1955599857	BMBAIRHYSQIMMS-SFYZADRCSA-N	198.222	-1.930	30	10	AAEE	
NC(=O)NCCCN=C1NCCCN1	1956533688	UGEHFOBWNYXRAS-UHFFFAOYSA-N	199.258	-1.016	30	10	AAEE	
C#CC(CO)(CO)NC(=O)[C@H](C)O	2242274567	HAXDJLJNCMDVOL-LURJTMIESA-N	187.195	-2.160	30	10	AAEE	
C#C[C@@H](N)CO[C@@H]1CN(C)C[C@H]1O	2297030267	IRFLWUXGSMZTET-IWSPIJDZSA-N	184.239	-1.362	30	10	AAEE	
C=CCN[C@@H]1CS(=O)(=O)C[C@@H]1O	37487405	PYSNQHPIPHSYDH-RQJHMYQMSA-N	191.252	-1.080	30	10	AAEE	
O=C1C(O)=C[C@@H](CO)O[C@H]1O	100103756	AQIPVFCUWIHXMY-BBIVZNJYSA-N	160.125	-1.293	30	10	AAEE	
C=CCN(CC(=O)O)C[C@H](O)CO	122230609	OZKHEXIINSUPCB-ZETCQYMHSA-N	189.211	-1.088	30	10	AAEE	
CC[C@@H](COC)/N=C(\N)N=C(N)N	216001040	LWBGDYQEOGZSKV-YFKPBYRVSA-N	187.247	-1.001	30	10	AAEE	
C[C@@H]1CN(/C(N)=N/N)C[C@H](CO)O1	230076426	ZNTIRMWYIXGDQO-PHDIDXHHSA-N	188.231	-1.744	30	10	AAEE	
N#CB(OCCO)OCCO	238708459	HLTYORRJCIPACI-UHFFFAOYSA-N	158.950	-1.445	30	10	AAEE	
N#C[C@H](N)CN1C(=O)CSCC1=O	261023145	DLDUEWVCNZWXFR-YFKPBYRVSA-N	199.235	-1.061	30	10	AAEE	
C#C[C@@]1(O)[C@@H](O)[C@H](CO)O[C@H]1OC	306529144	HXEOOZARQNQZPL-RULNZFCNSA-N	188.179	-1.925	30	10	AAEE	
N#CCN1CC(C(N)=O)C1	306651623	FYDUARNRZCSXAC-UHFFFAOYSA-N	139.158	-1.073	30	10	AAEE	
CN(CC#N)CC(=O)NCC(N)=O	308485328	OXOMMQVJVNZVIK-UHFFFAOYSA-N	184.199	-1.957	30	10	AAEE	
C#CCNCC(=O)N[C@@H]1CCOC1=O	379618641	BSMUQKWMVMRRKJ-SSDOTTSWSA-N	196.206	-1.359	30	10	AAEE	
C#CC[C@@H](N)C(=O)N[C@H](CC)C(N)=O	382182165	OVSBFYMUKJUOLG-RNFRBKRXSA-N	197.238	-1.283	30	10	AAEE	
N#CCCN1CCOC[C@@]1(CN)CO	693992255	GPYACTOISLMAAC-SECBINFHSA-N	199.254	-1.078	30	10	AAEE	
C#CCN(C)C(=O)C[C@@H](O)CN	703303964	SUJZJIWQUBRKIP-SSDOTTSWSA-N	170.212	-1.212	30	10	AAEE	
C#CCC(=O)NC[C@@H](O)[C@@H](C)O	717365038	LCGLYWUIABBZQQ-RNFRBKRXSA-N	171.196	-1.132	30	10	AAEE	
CC#CC[C@@H](CO)NC(=N)NC(=N)N	717832123	UYPLLVZFEODWEN-LURJTMIESA-N	197.242	-1.232	30	10	AAEE	
O=C1NC(=NCC2(O)CNC2)NC1=O	722124565	QEKQYPPHRVEZCY-UHFFFAOYSA-N	198.182	-3.077	30	10	AAEE	
COC(=O)[C-]1C#CN(CO)N1	885255539	VGLYGMDYPVSWJN-UHFFFAOYSA-N	155.133	-1.578	30	10	AAEE	
O=C(NO)C1=C=NN2CCNC[C-]12	885404874	AJXKPLAVNKAOMA-UHFFFAOYSA-N	181.175	-1.546	30	10	AAEE	
C#CCN(CC)C(=O)C1=C=[N+](C)NN1	885593938	JBUPSPWXIMMMJG-UHFFFAOYSA-N	193.230	-1.313	30	10	AAEE	
CN1N=C=C(C(=O)[C@H]2COCCN2)N1	885802882	WRVXPLKJHYANSB-SSDOTTSWSA-N	196.210	-1.538	30	10	AAEE	
CN1C#C[C-]([C@@H](O)[C@]2(N)CCOC2)N1	885849849	BIVOABWWUKLKEG-BDAKNGLRSA-N	196.230	-1.592	30	10	AAEE	
C=C(CO)C(=O)N[C@H](C)C(=O)NC	1151016707	CTGVLTFOJZTDDW-ZCFIWIBFSA-N	186.211	-1.214	30	10	AAEE	
N#CCONC(=O)[C@H](O)CN	1880163625	ZCZVLCQHQOGVTA-SCSAIBSYSA-N	159.145	-2.123	30	10	AAEE	
C#CCCCNC(=O)[C@H](O)CN	1880598719	YTNRZHFTANDXIK-SSDOTTSWSA-N	170.212	-1.164	30	10	AAEE	
C#CC[C@H](CO)NC(=O)[C@@H](O)CN	1881768692	MUXZPDAORCWVRI-RQJHMYQMSA-N	186.211	-2.194	30	10	AAEE	
C#CCC(=O)N[C@H](C)[C@H](O)C(=O)O	1881791046	SUOJZKBBIXLNEI-VDTYLAMSSA-N	185.179	-1.040	30	10	AAEE	
CC#CC(=O)N1C[C@H](O)C[C@H]1CN	1882312967	FITZWQYXOBSEMR-JGVFFNPUSA-N	182.223	-1.070	30	10	AAEE	
C=C[C@@H](N)C(=O)N(C)CC(=O)NC	1882534014	GZMRQHNJKPTCLJ-ZCFIWIBFSA-N	185.227	-1.296	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@@H](CO)COC	1882539101	SSXRJFSWDCSSJM-NKWVEPMBSA-N	188.227	-1.377	30	10	AAEE	
C[C@@H](N)C#CC(=O)NCC#CCO	1889834563	BDKAXSIBXUDSJM-MRVPVSSYSA-N	180.207	-1.551	30	10	AAEE	
N#CC[C@@H](O)CNC[C@@H]1CNC(=O)C1	1904021037	WQEJVMQVSXFCCK-HTQZYQBOSA-N	197.238	-1.013	30	10	AAEE	
CN=C(NN)c1cc(O)nn1C	1913079775	GAFNXXGUNHEGDE-UHFFFAOYSA-N	169.188	-1.035	30	10	AAEE	
C#C[C@H](CO)NC[C@@H]1CCN1	1930819819	ZQJRCBBOGMYMPG-SFYZADRCSA-N	154.213	-1.068	30	10	AAEE	
COC(=O)NCCNCC#CCO	1934392365	UBQAPDOAWDXXIJ-UHFFFAOYSA-N	186.211	-1.072	30	10	AAEE	
C=C(CO)Cn1c(=O)n(C)c(=O)n1C	1934717626	CHMJHPYWPMYJTG-UHFFFAOYSA-N	199.210	-1.566	30	10	AAEE	
CN(O)C(=O)[C@]1(CO)CCNC1	1953503739	WISDZMMMZPYVDM-SSDOTTSWSA-N	174.200	-1.194	30	10	AAEE	
C#C[C@@H](CO)N=c1[nH]c(CO)co1	1954313880	YNJQWRDNLAPNDD-LURJTMIESA-N	182.179	-1.005	30	10	AAEE	
C#C[C@]1(O)CCN(C(=O)CCNO)C1	1956035681	PCBHPORDTJQOIT-VIFPVBQESA-N	198.222	-1.048	30	10	AAEE	
COCC#C[C@H](O)[C@@H]1[C@@H]2NCCO[C@@H]21	2209751409	QVVOOZJONSVZNK-QCLAVDOMSA-N	197.234	-1.016	30	10	AAEE	
C#CC(CO)(CO)NC[C@H]1CCOC1	2242273115	NPXBIJVWCDWZMC-SECBINFHSA-N	199.250	-1.031	30	10	AAEE	
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O	11616410	IAJILQKETJEXLJ-TXICZTDVSA-N	194.139	-3.287	30	10	AAEE	endogenous,in-vitro
C[C@@H](O)[C@@]1(O)C=CC(=O)[C@H]1O	13327655	NEVXRVUNMDEPDG-QXRNQMCJSA-N	158.153	-1.402	30	10	AAEE	
C[C@H](O)N=C(N)N	138194117	DISIMYWRLZOXJK-REOHCLBHSA-N	103.125	-1.402	30	10	AAEE	
O=C1C(CO)=C[C@H](O)[C@H](O)[C@@H]1O	146109438	DEJZWTDEKQRWLD-JSKYLQRQSA-N	174.152	-2.430	30	10	AAEE	
N[C@H](CO)[C@H](O)[C@@H](O)C=O	167696316	YECZZWUIAXEARY-WISUUJSJSA-N	149.146	-2.773	30	10	AAEE	
N#C[C@@H]1CNC[C@@H](C(=O)O)[C@@H]1O	261280090	UFEARPIVHDCEJO-HSUXUTPPSA-N	170.168	-1.209	30	10	AAEE	
C#CCNC(=O)CN1C[C@@H](O)CO1	306702780	AMWWAJRSYOUHAB-SSDOTTSWSA-N	184.195	-1.656	30	10	AAEE	
C#CCNS(=O)(=O)[C@H]1CCNC1	307058870	GSZWLIKNFYUFFZ-ZETCQYMHSA-N	188.252	-1.099	30	10	AAEE	
C=C[C@H](O)[C@H](O)[C@H](O)[C@H](C)O	307662109	VQRLRZICBRKMFJ-YTLHQDLWSA-N	162.185	-1.364	30	10	AAEE	
N#C[C@@H]1C(=O)N[C@@H](C(=O)O)[C@@H]1O	307667339	OTSFYVHBEWENEV-PZGQECOJSA-N	170.124	-1.930	30	10	AAEE	
N#C[C@@H](N)[C@H](O)[C@H](O)[C@H](O)CO	307881699	KPYSOEIBJBHDPC-ARQDHWQXSA-N	176.172	-3.088	30	10	AAEE	
C=C(CN[C@@H]1COC[C@H]1O)C(=O)O	323188332	RCGVIYIBLAQRBW-RNFRBKRXSA-N	187.195	-1.024	30	10	AAEE	
O[C@H](CF)CN1C#CNN1	642850727	VSZIIVONLVHRAK-RXMQYKEDSA-N	145.137	-1.440	30	10	AAEE	
C#C[C@@](O)(CN)COC	708754364	ZFSNZBSSKCIRSY-ZCFIWIBFSA-N	129.159	-1.044	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H](C)CN	718141539	MOGHIODJTNUBIL-BQBZGAKWSA-N	170.212	-1.309	30	10	AAEE	
O=C1CN(CC[C@H]2CO2)C(=O)CN1	718577296	XBVXEGGJXPJBQU-LURJTMIESA-N	184.195	-1.266	30	10	AAEE	
N#CC[S@@](=O)CC(=O)C(=O)O	725377532	RXBUDCKWHPNHDT-LLVKDONJSA-N	175.165	-1.088	30	10	AAEE	
C[C@H](O)[C@H](C)NC1=C(N)[C](O)NC#C1	885216884	GINIMTBZQUWSJF-WDSKDSINSA-N	196.230	-1.058	30	10	AAEE	
C[N+]1=C=C([C@](C)(O)CC=O)NN1	885306113	WSKKFZCUPDKSJX-SSDOTTSWSA-N	170.192	-1.455	30	10	AAEE	
C#CCN(C)C(=O)[C-]1C(N)=C=NN1C	885594082	ZMGDDNHXSURWNW-UHFFFAOYSA-N	191.214	-1.017	30	10	AAEE	
N[C@@H]1CCC[C@H]2C(=O)N(O)NC(=O)[C@H]12	953123352	IZZHWHYUCPBMSV-PBXRRBTRSA-N	199.210	-1.007	30	10	AAEE	
C#CCN[C@@H](C)[C@H](C)NC(=O)C(N)=O	1275479443	BDMUHPFEEDWELH-BQBZGAKWSA-N	197.238	-1.412	30	10	AAEE	
N#CC(C#N)NC(=O)CO	1880032426	WQOQXDIMCWVZLA-UHFFFAOYSA-N	139.114	-1.489	30	10	AAEE	
C#CC1(O)CN(C[C@@H](O)[C@@H](C)N)C1	1881799724	ASKFBARGZFSMJI-HTQZYQBOSA-N	184.239	-1.626	30	10	AAEE	
C#CCC(=O)N=c1nc(CN)[nH]n1C	1886077603	XDPWOYUFTHYCES-UHFFFAOYSA-N	193.210	-1.343	30	10	AAEE	
N#CC1(F)CN([C@H]2CNC[C@H]2O)C1	1888382098	QYWVDYUUPDYCRR-NKWVEPMBSA-N	185.202	-1.133	30	10	AAEE	
N#CC[C@H](O)CNC[C@@H]1CNC(=O)O1	1904020805	QXBAYBSTMOLVRF-NKWVEPMBSA-N	199.210	-1.041	30	10	AAEE	
CCN=C1NC[C@@H](CO)N1	1923413439	QEALIHNPFVWZOM-YFKPBYRVSA-N	143.190	-1.084	30	10	AAEE	
C=C(CO)C(=O)NC(CO)CO	1923793046	MHUFVLQKXBCFJN-UHFFFAOYSA-N	175.184	-1.996	30	10	AAEE	
N#CC1([C@@H](O)CN)CS(=O)(=O)C1	1931194514	QIKLUDQFDBHRCB-YFKPBYRVSA-N	190.224	-1.756	30	10	AAEE	
N#C[C@@H](CN)NCCCO	1931203098	ZDEOWLQNZAGTRH-ZCFIWIBFSA-N	143.190	-1.191	30	10	AAEE	
C#CCN(CC#C)C[C@@H](N)CO	1931758014	QIFKFDJFONXADG-SECBINFHSA-N	166.224	-1.126	30	10	AAEE	
C#C[C@H]1CCN1C(=O)[C@H](N)[C@H](C)O	1954252595	ADGIBZSGDUTPNC-BIIVOSGPSA-N	182.223	-1.071	30	10	AAEE	
C#CC(=O)N[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O	1954830033	MYZUGWCJKDTJCG-HETMPLHPSA-N	185.179	-2.409	30	10	AAEE	
CC#CCOC(=O)[C@H]1CNC(=O)[C@H]1N	1957160002	AQIZVKZZPHJCAF-BQBZGAKWSA-N	196.206	-1.374	30	10	AAEE	
C#C[C@]1(O)CCN(C[C@@H](N)[C@@H](C)O)C1	1957343009	AQJRMHCICZKHLW-BBBLOLIVSA-N	198.266	-1.236	30	10	AAEE	
C=C[C@H](N)C(=O)NC[C@H](CO)OC	2208658888	LYLRNPVFFKHRDY-RQJHMYQMSA-N	188.227	-1.377	30	10	AAEE	
C#C[C@H](CO)N=c1ncn(C)[nH]1	2208670876	HJSOXMWOAFWZHR-ZCFIWIBFSA-N	166.184	-1.357	30	10	AAEE	
COCC#C[C@H](NN)c1nc[nH]n1	2209258980	PMOSCRLSPNYIMV-LURJTMIESA-N	181.199	-1.041	30	10	AAEE	
CN1CCN(C[C@H](N)CO)C[C@H]1C#N	2241785902	CYKPDZIACQFHPD-DTWKUNHWSA-N	198.270	-1.554	30	10	AAEE	
O=C(/C=N/O)NCCNCCO	6312120	QWFOXIAZDMQEHC-WEVVVXLNSA-N	175.188	-1.856	30	10	AAEE	
N/C(CC(=O)N1CC[C@@H](O)C1)=N\O	61713308	HNBXCQUVSJAJGK-RXMQYKEDSA-N	187.199	-1.284	30	10	AAEE	
N/C(CNC[C@H]1CCC(=O)N1)=N\O	70681247	RFVULXBTXDVALY-RXMQYKEDSA-N	186.215	-1.399	30	10	AAEE	
C=CCNC(=O)[C@H](N)[C@H](C)O	83339674	CXRKUYMIYXKMAQ-NTSWFWBYSA-N	158.201	-1.003	30	10	AAEE	
N#Cc1nc(C(=O)O)c(N)[nH]c1=O	84307819	ACKZFTKQFPYAQT-UHFFFAOYSA-N	180.123	-1.078	30	10	AAEE	
C[C@@H](CN1CCNC[C@@H]1C#N)C(N)=O	85805089	JMIMQEQBHBJZCP-YUMQZZPRSA-N	196.254	-1.095	30	10	AAEE	
C=C1OC[C@H](O)[C@H](O)[C@@H]1O	149859396	LMVLBMPRWRCURB-JKUQZMGJSA-N	146.142	-1.387	30	10	AAEE	
N#C[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	202110336	NNWGBANFKDPMSI-XUVCUMPTSA-N	189.167	-2.648	30	10	AAEE	
N/N=C(/N)NCc1ccncn1	236194333	LYIBIPFUGNBCKN-UHFFFAOYSA-N	166.188	-1.245	30	10	AAEE	
COC(=O)[C@@]1(C=O)C=CC(=O)N1	238800325	GEQYTSLZQVJLRL-ZETCQYMHSA-N	169.136	-1.217	30	10	AAEE	
N#C[C@@H](N)CN1C(=O)CNC1=O	261038528	HHKMJYYGVXJGHO-SCSAIBSYSA-N	168.156	-1.611	30	10	AAEE	
C/N=C(\NC)NCc1nnn[nH]1	306905308	KTSAADUVQBPKMO-UHFFFAOYSA-N	169.192	-1.506	30	10	AAEE	
C[C@H](C#N)[C@@H](N)C(N)=O	575541165	BNIKHNNLXTWIBZ-QWWZWVQMSA-N	127.147	-1.041	30	10	AAEE	
N[C@@H]1CCN(/C(O)=C2/C#CN[N]2)C1	642812362	YWKCIVVDTIZXBI-ZCFIWIBFSA-N	179.203	-1.170	30	10	AAEE	
C#CC[C@@H](N)[C@H](O)C1=C=NNN1C	642859182	BJLCEFVKCFMPKN-SVRRBLITSA-N	180.211	-1.384	30	10	AAEE	
C=C[C@H](CO)NC(=O)[C@@H](C)N	717481233	ONEITWCEWTWQGN-PHDIDXHHSA-N	158.201	-1.003	30	10	AAEE	
NCC#CC(=O)NCCn1ncnn1	717524211	ACRTUCNFVFYEHS-UHFFFAOYSA-N	194.198	-2.249	30	10	AAEE	
C#CC[C@@H](O)CNC(=O)C1(N)CC1	717917445	WNIXEIIJDQZLEF-SSDOTTSWSA-N	182.223	-1.022	30	10	AAEE	
CN[C@@H](C)C1=C=NC(=C2NC#CN2)N1	885205452	BECDHSJTDGHMMU-LURJTMIESA-N	189.222	-1.011	30	10	AAEE	
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CCN1C#CN(CC(N)=O)[C-]1O	885306130	XZUYPDSRGRYRIR-UHFFFAOYSA-N	168.176	-1.153	30	10	AAEE	
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O=C(O)CN(O)C(=O)[C@H]1CCN1	1953597776	OULFIMLIUWYXSX-SCSAIBSYSA-N	174.156	-1.349	30	10	AAEE	
C#CC#CCN1CC(=O)NC(=O)C1	1954173097	HCVUPPUSQUJSJU-UHFFFAOYSA-N	176.175	-1.419	30	10	AAEE	
OCC#CCN1C[C@@H](O)C[C@@H](O)C1	1954546998	JVGBAYXXUSTOOT-DTORHVGOSA-N	185.223	-1.590	30	10	AAEE	
O=C[C@H](O)[C@@]1(C(=O)O)C[C@H](F)CN1	1954815955	XHLLJADPEDYSLE-KZLJYQGOSA-N	191.158	-1.299	30	10	AAEE	
OCC#CCN1C[C@H](O)[C@@H]2COC[C@@H]21	1955238020	IFPKKBRWGNHJOW-UTLUCORTSA-N	197.234	-1.326	30	10	AAEE	
COC[C@H](O)CNCC/C(N)=N/O	70609023	KANPEASWYLKVIL-ZCFIWIBFSA-N	191.231	-1.280	30	10	AAEE	
N[C@@H](CO)[C@@H](O)[C@H](O)C=O	104637751	YECZZWUIAXEARY-VPENINKCSA-N	149.146	-2.773	30	10	AAEE	
O=C[C@H](O)[C@@H](O)CCO	137653913	ZGOWPCHSOHJRIL-WHFBIAKZSA-N	134.131	-1.711	30	10	AAEE	
CN/C(=N\N)NCCS(C)(=O)=O	164608044	QVOWKBFPXIXRDY-UHFFFAOYSA-N	194.260	-1.930	30	10	AAEE	
NCc1cn(CC(=O)NO)nn1	169070119	JJTBGUWUWPAUAL-UHFFFAOYSA-N	171.160	-1.758	30	10	AAEE	
C=C[C@H]1O[C@H](O)[C@@H](O)[C@H]1O	306566886	GJPUCOLNMLLFPH-VANKVMQKSA-N	146.142	-1.389	30	10	AAEE	
N/N=C(\N)[C@H]1CN2CCCN1CC2	306657347	MTMOTLQWVFKTPR-SSDOTTSWSA-N	183.259	-1.393	30	10	AAEE	
O=CCC[C@@H]1NC[C@H](O)[C@H](O)[C@@H]1O	307228708	JIXYANCSXBWFIF-HSNKUXOKSA-N	189.211	-1.980	30	10	AAEE	
C=C[C@H]1NS(=O)(=O)OC[C@H]1O	307307666	ZESNJXZMRSQRHA-RFZPGFLSSA-N	179.197	-1.234	30	10	AAEE	
N#CCNC(=O)C(=O)N1CC(O)C1	307318841	MRVGTWCOLDDIIF-UHFFFAOYSA-N	183.167	-2.171	30	10	AAEE	
CNC(=O)CNC(=O)CCC=O	307975757	KUNUDLGMOQWDOM-UHFFFAOYSA-N	172.184	-1.172	30	10	AAEE	
O=C(O)C#CCN1C(=O)C=CC1=O	642850467	HKBASYCPTWGATL-UHFFFAOYSA-N	179.131	-1.001	30	10	AAEE	
C#CCC(=O)NCCn1ncnn1	692867932	SSOUYTKILHWOIP-UHFFFAOYSA-N	179.183	-1.187	30	10	AAEE	
C#CCC(=O)NC[C@H]1CNC[C@@H]1O	702799684	ZHEGTGRUNVUZOF-SFYZADRCSA-N	182.223	-1.294	30	10	AAEE	
NC(=O)[C@H]1COCCN1C[C@H]1CO1	708106627	VSVALCSYCCPLRD-NKWVEPMBSA-N	186.211	-1.429	30	10	AAEE	
CN1CC[C@@H]1CN=C1NC(=O)C(=O)N1	712562242	IDZHKIRNRGYQRT-RXMQYKEDSA-N	196.210	-1.708	30	10	AAEE	
C[C@H](CO)NC(=O)C#CCN	717432112	FWPVBVUHHBTTDU-ZCFIWIBFSA-N	156.185	-1.555	30	10	AAEE	
C/N=C(/NN)N[C@@H]1CN(C)C[C@@H]1C	722250517	GLAVSXWTIHQSFD-NKWVEPMBSA-N	185.275	-1.025	30	10	AAEE	
C[C@H]1C[C@@H](NC[C]2NC#CN2)CN1	885199387	CJJHPUXRZBNMHW-JGVFFNPUSA-N	179.247	-1.073	30	10	AAEE	
CCN(O)C(=O)[C-]1C#CC(=O)NN1	885425449	IYYOLPJUSQSNRH-UHFFFAOYSA-N	182.159	-1.606	30	10	AAEE	
CN1NNN=C1[C@H](O)C1=C=NC#CN1	885590574	DWKKITJADOHXRS-ZCFIWIBFSA-N	192.182	-2.309	30	10	AAEE	
N=c1cccc(NC(=O)[C@@H](O)C=O)[nH]1	1866089167	ALCKMVPPAKHOCU-YFKPBYRVSA-N	195.178	-1.008	30	10	AAEE	
COC(=O)[C@H](C)NC(=O)[C@@H](O)C=O	1866091758	JBSDJLXXXXBBFM-WHFBIAKZSA-N	189.167	-1.776	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@H]1C[C@@H]1CO	1880952800	XVAWSPFRIHVGAU-VQVTYTSYSA-N	170.212	-1.003	30	10	AAEE	
C#C[C@H](CC)NC(=O)[C@@H](N)CO	1881230025	TWGJLAOYSXZYOE-RQJHMYQMSA-N	170.212	-1.166	30	10	AAEE	
C#C[C@H](C)NC(=O)[C@@H](N)CCO	1881239083	RJBXKCFPTZVCPW-BQBZGAKWSA-N	170.212	-1.166	30	10	AAEE	
C#C[C@@H](NC(=O)[C@H](O)CN)C1CC1	1882701839	QQBVQYRCEOBWIV-HTQZYQBOSA-N	182.223	-1.166	30	10	AAEE	
CC#CC(=O)N[C@@H]1CC(=O)NC1=O	1884196330	TWCHOHGLDZPKFW-RXMQYKEDSA-N	180.163	-1.459	30	10	AAEE	
C=C[C@H](N)C(=O)NCc1nncn1C	1886051832	BGRSZACWUAMJDV-LURJTMIESA-N	195.226	-1.055	30	10	AAEE	
C#CC1(O)CN(C[C@H](N)C(=O)OC)C1	1892386373	UKIBUGZKONMDRN-ZETCQYMHSA-N	198.222	-1.833	30	10	AAEE	
O=C(CNO)NCCC#CCO	1892492724	IPUHZTSYBHJQHZ-UHFFFAOYSA-N	172.184	-1.533	30	10	AAEE	
C=C[C@H](CO)NC1(C(=O)O)COC1	1892964330	AQJFZIMRDBHHEN-ZCFIWIBFSA-N	187.195	-1.024	30	10	AAEE	
C[C@H](N=C1NC(=O)C(=O)N1)C(C)(C)N	1893527700	LIJDMZDCXWGLLR-BYPYZUCNSA-N	198.226	-1.286	30	10	AAEE	
C[C@@H](N)C#Cc1c[nH]c(=N)nn1	1923701139	INRQBRHQVRJRPZ-RXMQYKEDSA-N	163.184	-1.017	30	10	AAEE	
C[C@H](O)CNCC(=O)N(C)O	1923751204	VKTCPTADCXFIGI-YFKPBYRVSA-N	162.189	-1.196	30	10	AAEE	
C#CCN1C(=O)NC(=O)[C@@H](OC)C1=O	1933931432	LUYRYJNPFUQFQK-RXMQYKEDSA-N	196.162	-1.287	30	10	AAEE	
CNCC#C[C@@H](O)CO	1952197583	SECMLWCEMZQVRW-ZCFIWIBFSA-N	129.159	-1.438	30	10	AAEE	
C=C(CO)CN1CC(O)(CO)C1	1953701394	UWBSNVQYQQXGLU-UHFFFAOYSA-N	173.212	-1.426	30	10	AAEE	
N#CCNC(=O)[C@@]12CNC[C@H]1COC2	1955582794	JFZXTRHYZDXHKP-IONNQARKSA-N	195.222	-1.138	30	10	AAEE	
CC#C[C@H](NN)[C@H]1CN2CCN1CC2	2209498031	XPQSFWNMYSQKAV-VHSXEESVSA-N	194.282	-1.159	30	10	AAEE	
C#CC(=O)[C@@H]1CO[C@@H]2CNC[C@@H]2O1	2241273149	PWFOSPMOUYAOSU-VGMNWLOBSA-N	181.191	-1.056	30	10	AAEE	
C#CC(CO)(CO)N[C@H]1COC[C@H]1C	2242273611	UBXQAFAILNFLJI-BDAKNGLRSA-N	199.250	-1.033	30	10	AAEE	
C#C[C@@](N)(/C=C/CN)C(=O)O	39057693	RELZRRUTLXPXNC-KGGZQZJCSA-N	154.169	-1.083	30	10	AAEE	
NC(=O)O[C@@H]1O[C@@H]1P(=O)(O)O	39090097	ZHWINRAIADGPHC-NHYDCYSISA-N	183.056	-1.058	30	10	AAEE	
N#CCNC(=O)CCN	40859954	WIYLKVXQFNFPGG-UHFFFAOYSA-N	127.147	-1.025	30	10	AAEE	
C[C@H]1NCC(=O)N(CC#N)C1=O	85088294	HJDABAJEKFSYPH-RXMQYKEDSA-N	167.168	-1.143	30	10	AAEE	
CC#CCNC[C@@H](O)CO	85248459	UQAFUIYBAFJUGW-SSDOTTSWSA-N	143.186	-1.048	30	10	AAEE	
O=C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CF	104376587	LFIUMOHGAWHPEA-UNTFVMJOSA-N	182.147	-2.402	30	10	AAEE	
CNOC(=O)CN	104592307	BVWUWNKBMMZQAJ-UHFFFAOYSA-N	104.109	-1.377	30	10	AAEE	
O=C1CNC(=O)[C@@H](CS)N1	143547302	KCMBEBKQGVGDGL-GSVOUGTGSA-N	160.198	-1.469	30	10	AAEE	
C[C@H](O)[C@H](O)[C@H](O)[C@H](O)/C=N/N	144728388	PFLWIKNSIJUAMW-XGNKGUJISA-N	178.188	-2.606	30	10	AAEE	
N#CCN[C@@H]1CNC(=O)C1	165958198	HNXFWHDLEFDROS-YFKPBYRVSA-N	139.158	-1.012	30	10	AAEE	
C=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=C	223848970	DKAGXXUOABTBJG-KVFPUHGPSA-N	174.196	-1.198	30	10	AAEE	
N/N=C(\N)NCCCCC(N)=O	230074801	RPXSLRWAQSYHQG-UHFFFAOYSA-N	173.220	-1.580	30	10	AAEE	
CC#CC(=O)NCc1nnn[nH]1	232622519	KTNXTQRPBHRCAC-UHFFFAOYSA-N	165.156	-1.161	30	10	AAEE	
CN/C(=N\N(C)C)S(=O)(=O)O	238320698	CFDRDOGNUWFGKQ-UHFFFAOYSA-N	181.217	-1.074	30	10	AAEE	
N#CCn1cc([C@@H](O)CN)nn1	259780516	MPOGKYPUGVVKNR-LURJTMIESA-N	167.172	-1.206	30	10	AAEE	
C#CCN(C)C(=O)[C@@H]1CNC(=O)N1	306153063	IFSTURHHQVTXJB-LURJTMIESA-N	181.195	-1.241	30	10	AAEE	
N/C(=N\O)NCCn1cnnc1	307629541	NFQZFJYSZRORRN-UHFFFAOYSA-N	170.176	-1.428	30	10	AAEE	
C#CCC(=O)NCCNC(N)=O	692898142	UBLWGSXQSYVLEC-UHFFFAOYSA-N	169.184	-1.206	30	10	AAEE	
CNNS(=O)(=O)[C@H](C)C#N	704691582	WWQUQHWZWVPZLF-SCSAIBSYSA-N	163.202	-1.048	30	10	AAEE	
C#CCONC(=O)C#CCN	717432746	LTJAUOCQLBMXOH-UHFFFAOYSA-N	152.153	-1.371	30	10	AAEE	
O=C1NCCC[C@H]1NC[C]1NC#CN1	885210960	IDNNXZQFLUWIKX-SSDOTTSWSA-N	193.230	-1.545	30	10	AAEE	
C[C@H](N)[C-]1N/C(=C2/C#CC#CN2)NO1	885558512	POZZZAGEELGXDL-KRHCVIHDSA-N	189.198	-1.316	30	10	AAEE	
C#C[C@@H](CO)N[C@@H]1CCN2C#CN[C-]12	885575776	DTQSHMLJNWFGPM-DTWKUNHWSA-N	190.226	-1.345	30	10	AAEE	
NC(=O)[C-]1C#CC(N)=C(N2CCC2)N1	885591839	JZAHNJUADDCOAV-UHFFFAOYSA-N	191.214	-1.556	30	10	AAEE	
N#C[C@@H]1CNN2C(=O)CCN[C@H]12	953067739	YSIDWYBOEBUVNO-VDTYLAMSSA-N	166.184	-1.208	30	10	AAEE	
CC#CCNC[C@@H](C)NC(=O)C(N)=O	1274907325	VKSMUNNPPHFAOV-SSDOTTSWSA-N	197.238	-1.411	30	10	AAEE	
C=C[C@H](N)C(=O)NCCN	1880046106	SOIOOSUZLYINOJ-YFKPBYRVSA-N	143.190	-1.425	30	10	AAEE	
C#CC(=O)[C@@H](O)[C@H]1COCCO1	1881409226	PJMRLJIEMNIVRD-HTQZYQBOSA-N	170.164	-1.035	30	10	AAEE	
C#CC1(O[C@H]2COC[C@@H]2O)CNC1	1881936785	DAMGODHTCYRKIX-YUMQZZPRSA-N	183.207	-1.262	30	10	AAEE	
C#CC(=O)N1CC[C@@H](N)[C@@H](CO)C1	1882123984	WUGMOKGPXIJJFA-HTQZYQBOSA-N	182.223	-1.212	30	10	AAEE	
C#CCN1C[C@@H](N)C[C@@H](C(N)=O)C1	1931173161	IXBYOYXLUPQANF-SFYZADRCSA-N	181.239	-1.246	30	10	AAEE	
N#C[C@H](N)c1nc(O)nc(O)n1	1952851791	WQVQLXJTDNLJRC-REOHCLBHSA-N	167.128	-1.194	30	10	AAEE	
C#CCNS(=O)(=O)[C@@H](C)CO	1953224460	PHEGWLZFOATQAE-LURJTMIESA-N	177.225	-1.080	30	10	AAEE	
O=C1NC(=N[C@@H]2CC[C@@H]2CO)NC1=O	2209471757	COKGMJUZPAANLD-RFZPGFLSSA-N	197.194	-1.641	30	10	AAEE	
C[C@@H](CO)NCC(=O)NCCC#N	35604255	ACSJRFBHCOTOLO-ZETCQYMHSA-N	185.227	-1.013	30	10	AAEE	
C#CCNc1nn(C)c(=O)n(C)c1=O	48322068	RINANYVNAMVLKY-UHFFFAOYSA-N	194.194	-1.476	30	10	AAEE	
N#CCN[C@H]1CNC(=O)C1	165958263	HNXFWHDLEFDROS-RXMQYKEDSA-N	139.158	-1.012	30	10	AAEE	
NC(N)=NC[C@@H]1CN=C(N)N1	166661469	OSMJJVSOLQJZHG-GSVOUGTGSA-N	156.193	-2.454	30	10	AAEE	
[N-]=[N+]=N[C@H]1[C@H](O)[C@@H](CO)O[C@H]1C=O	225952566	VBOZQOSQTPUFLC-SLPGGIOYSA-N	187.155	-1.015	30	10	AAEE	
CNCN1C(=O)[C@H]2[C@H](C#N)[C@H]2C1=O	260836673	FUVDZVBBHKCDPU-STNDOWJSSA-N	179.179	-1.082	30	10	AAEE	
CO/N=C1/CO[C@@H](OC)[C@H](O)[C@H]1O	306957721	UJKSYEPFHKEUNP-OOFUDLGISA-N	191.183	-1.287	30	10	AAEE	
C#CCN(C)C[C@@H](N)C(N)=O	307678307	OEGZFXJXSLJWFV-ZCFIWIBFSA-N	155.201	-1.636	30	10	AAEE	
CON[N+](=O)CC(=O)O	585674014	AZFTVPQEWQKCOZ-UHFFFAOYSA-O	135.099	-1.084	30	10	AAEE	
OCCN[C@H]1CCN2C#CN[C-]12	642824049	HPJAXSPHTDWJNG-ZETCQYMHSA-N	166.204	-1.346	30	10	AAEE	
C#C[C@@H](O)[C@]1(COC)CNCCO1	642826184	PAYVBLYPQKWIDA-RKDXNWHRSA-N	185.223	-1.015	30	10	AAEE	
OC[C-]1NO/C(=C2/C#CC#CN2)N1	642835753	NOKVYMZSJWNKEC-VURMDHGXSA-N	176.155	-1.671	30	10	AAEE	
C#CCCC(=O)N[C@H]1CNC[C@H]1O	699898044	GNYJKFNRFKQWGR-JGVFFNPUSA-N	182.223	-1.151	30	10	AAEE	
NOCC(=O)NCC#CCO	717461568	XMUNNVLWMZMVLR-UHFFFAOYSA-N	158.157	-2.011	30	10	AAEE	
C#CC(=O)N[C@H]1COCC[C@@H]1N	721625373	HASBKKQLUPOPFJ-BQBZGAKWSA-N	168.196	-1.148	30	10	AAEE	
N[C@H](CN=C1NC(=O)C(=O)N1)C1CC1	722123236	GSWPLFMKUVCTKJ-RXMQYKEDSA-N	196.210	-1.674	30	10	AAEE	
C#CC1(F)CN(S(N)(=O)=O)C1	883147811	JPZACPSPNDZQMK-UHFFFAOYSA-N	178.188	-1.153	30	10	AAEE	
NCC1=C=C(C2=[C]NC#CN2)NN1	885197688	GHVJUCBXMVEOKM-UHFFFAOYSA-N	174.187	-1.825	30	10	AAEE	
C[N+]1=C=C(C(=O)[C@@H]2C[C@H]2CN)NN1	885375624	GBUWROYHKJUJFM-NTSWFWBYSA-N	181.219	-1.631	30	10	AAEE	
NCC1=C(N2CC[C@H](O)C2)NNC#C1	885686177	NXIXCBPQZNJTHL-QMMMGPOBSA-N	194.238	-1.708	30	10	AAEE	
CN1C#CN[C-]1CNC(=O)C1(N)CC1	885687444	IOQQAUPPGMSRFV-UHFFFAOYSA-N	193.230	-1.463	30	10	AAEE	
C#CC[C@H](COC)NC(=O)C(N)=O	1332376544	YTGGCNUPIPSWLY-ZCFIWIBFSA-N	184.195	-1.374	30	10	AAEE	
O=C[C@@H](O)C(=O)NCCOCCO	1866091796	JYMCKDLVMWPZCI-ZCFIWIBFSA-N	191.183	-2.329	30	10	AAEE	
N#CCONC(=O)[C@H](O)CCN	1880979156	ZBHIFUXXJNRHMC-RXMQYKEDSA-N	173.172	-1.733	30	10	AAEE	
C#CC1(O[C@@H]2CN(C)C[C@@H]2O)CNC1	1884832510	GKNBULYUICHZAS-DTWKUNHWSA-N	196.250	-1.347	30	10	AAEE	
C=C[C@@H](N)C(=O)N1CC(CC(N)=O)C1	1886071849	WOHCCHLUVUOQKR-SSDOTTSWSA-N	197.238	-1.167	30	10	AAEE	
C#CCN1CC[C@@H](NC(=O)C(=O)O)C1	1903237253	PXVORRJBKWLAGU-SSDOTTSWSA-N	196.206	-1.105	30	10	AAEE	
NC(=O)N[C@@H](CO)C(=O)NO	1923829787	INEQYPHGPHTVIM-REOHCLBHSA-N	163.133	-2.479	30	10	AAEE	
CN(C)C(=NC(CO)CO)N(C)C	1924605204	NVTSYHWEKDMMAV-UHFFFAOYSA-N	189.259	-1.181	30	10	AAEE	
CN1C(=O)C[C@@H](N(C)CC=O)C1=O	1932169141	MPHMVNXEKGGHKV-ZCFIWIBFSA-N	184.195	-1.126	30	10	AAEE	
CN1CCN(CC#CCO)C[C@H]1CO	1934389423	MZYIKRHKEXEGMH-JTQLQIEISA-N	198.266	-1.410	30	10	AAEE	
OCC#CCN(CCO)C1COC1	1934395931	NVBAQDQMRUYPDL-UHFFFAOYSA-N	185.223	-1.325	30	10	AAEE	
C=C1CCN(C[C@]2(O)CNC[C@H]2O)C1	1935265623	JKRXCWJXICYLSA-NXEZZACHSA-N	198.266	-1.057	30	10	AAEE	
C=C(CN)CN(C)CC(N)=O	1953295866	KABARGLCUVIMJE-UHFFFAOYSA-N	157.217	-1.082	30	10	AAEE	
O=C[C@H](O)[C@]1(C(=O)O)C[C@H](O)CN1	1954812040	DKNSEUPXQXVUBV-VPLCAKHXSA-N	189.167	-2.276	30	10	AAEE	
C#CC[C@H](N)C(=O)N[C@H]1C[C@@H]1C(=O)O	1955071360	ZZIUXOIXUJRYSQ-ACZMJKKPSA-N	196.206	-1.074	30	10	AAEE	
CC#C[C@@H](NN)[C@H]1CN2CCN1CC2	2209498027	XPQSFWNMYSQKAV-NXEZZACHSA-N	194.282	-1.159	30	10	AAEE	
C[C@@H](N)C#CC(=O)NCC#N	2297009579	HNRIIJPJFLUALP-ZCFIWIBFSA-N	151.169	-1.023	30	10	AAEE	
O=C[C@H](F)[C@H](O)[C@@H](O)[C@@H](O)CO	36533794	AOYNUTHNTBLRMT-BXKVDMCESA-N	182.147	-2.402	30	10	AAEE	
C1NCC12OC21CNC1	39132026	NGFPULVTLMFBCH-UHFFFAOYSA-N	126.159	-1.299	30	10	AAEE	
N#C[C@H]1C[S@](=O)C[C@H](C(=O)O)N1	76632892	OCAGQKYUQPJLEW-CCPMWVOFSA-N	188.208	-1.316	30	10	AAEE	
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CN(CCN)C(=O)C#N	260167549	WRYLQISELLHPGN-UHFFFAOYSA-N	127.147	-1.073	30	10	AAEE	
C#C[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H]1O	306150515	AJNGOVHTEXQCQR-AXMZGBSTSA-N	186.163	-1.718	30	10	AAEE	
C[C@H](C#N)N1C[C@H](O)C[C@@H]1C(N)=O	306605792	QKPJPWNNQMFJQE-FSDSQADBSA-N	183.211	-1.181	30	10	AAEE	
N#CCCNC(=O)[C@H]1CNC(=O)N1	307188330	XBLOLMRGPJWWQV-RXMQYKEDSA-N	182.183	-1.302	30	10	AAEE	
N/C(=N\O)N1CCOC[C@H](O)C1	307238278	YXZNWYIKPDCMPB-RXMQYKEDSA-N	175.188	-1.617	30	10	AAEE	
CN(O)C(=O)[C@@H]1COC[C@@H]1N	307574002	GZEJLEFGUFHKSW-UHNVWZDZSA-N	160.173	-1.192	30	10	AAEE	
C#CCON1CC(=O)NC(=O)C1	307598457	PLUSHIUZDMVJGC-UHFFFAOYSA-N	168.152	-1.490	30	10	AAEE	
Cn1nnc([C@@H](O)C=O)n1	307606432	DOHCQARVKSQZCE-VKHMYHEASA-N	142.118	-1.558	30	10	AAEE	
C#CC(=O)N[C@@](C)(COC)C(N)=O	393712358	UDUXBVNZXSASOA-QMMMGPOBSA-N	184.195	-1.374	30	10	AAEE	
CC(C)(NC(=O)C#CCN)C(=O)O	717443887	OCALWDQOMLRXEA-UHFFFAOYSA-N	184.195	-1.072	30	10	AAEE	
O=C(O)[C@H](O)CNCC#CCO	717477082	UPVQQTXPKCAJGI-ZCFIWIBFSA-N	173.168	-1.983	30	10	AAEE	
C=C[C@@H](CO)N[C@H](C)C(N)=O	717551402	BJPMNOMLKPMJKE-RITPCOANSA-N	158.201	-1.003	30	10	AAEE	
N#CCNC(=O)CN1C#CNN1	885275075	XLWYEJXSSINRNK-UHFFFAOYSA-N	165.156	-2.131	30	10	AAEE	
C#CCC(=O)NC[C@@]1(O)CCNC1	885406630	FSYIEYZFJVGPRZ-SECBINFHSA-N	182.223	-1.150	30	10	AAEE	
CN1C#C/C(=C2\C[C@H](C(=O)O)ON2)N1	885743305	SEWKIPIRLJBFAL-KXTMECRCSA-N	195.178	-1.013	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H]1C[C@H]1C(N)=O	908622033	XLUWNLZKYFOYGK-XVMARJQXSA-N	196.206	-1.782	30	10	AAEE	
O=C[C@H](O)[C@@H]1CNCCO1	1880121993	BOLIJDJHQFXJPT-WDSKDSINSA-N	145.158	-1.465	30	10	AAEE	
CN=C(NN)NC[C@H]1CCO1	1880347449	STQHFBZOBYUFRY-RXMQYKEDSA-N	158.205	-1.186	30	10	AAEE	
NCC#CC(=O)N1C[C@H]2C[C@H](O)[C@H]1C2	1884623554	DACLDQQZBQPBAA-HLTSFMKQSA-N	194.234	-1.070	30	10	AAEE	
NCC#CCNC(=O)C1[C@H]2COC[C@H]12	1884809623	DPKBTADLEWPWQJ-YUMQZZPRSA-N	194.234	-1.043	30	10	AAEE	
C#CCNCC(=O)N[C@H]1C[C@H]1N	1923838399	ZVKGKUQMOPDDIA-RQJHMYQMSA-N	167.212	-1.575	30	10	AAEE	
C#CC[C@H](CO)N[C@@H]1COC[C@H]1N	1930134766	NPGMWNWKYCEZGR-IWSPIJDZSA-N	184.239	-1.314	30	10	AAEE	
C=C1CON(C(=O)[C@H](N)CO)C1	1931765667	BBUURQLEQGVUMK-ZCFIWIBFSA-N	172.184	-1.364	30	10	AAEE	
C[C@@]1(O)CON(CC#CCO)C1	1934394938	FSEFGJHFTDZHNZ-QMMMGPOBSA-N	171.196	-1.020	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H]1NC[C@H]1C	1934558559	INWFBHLOPNIRSL-BWZBUEFSSA-N	182.223	-1.295	30	10	AAEE	
C#C[C@H](O)[C@@H]1CN2CCN1CC2	1934628846	WLKLJKRCWXAFGF-IUCAKERBSA-N	166.224	-1.020	30	10	AAEE	
CN1C[C@@H](O)[C@H](N(C)CC=O)C1	1935134382	HYCUGFUFKSFGAT-HTQZYQBOSA-N	172.228	-1.208	30	10	AAEE	
C#CC(=O)N1C[C@H](O)[C@H]2COC[C@H]21	1954376856	UFSIIEXILJTFTD-RNJXMRFFSA-N	181.191	-1.162	30	10	AAEE	
C=C1C[C@@H]1CN(CC(N)=O)CC(N)=O	1956291519	UADWHAWVNXFTJT-SSDOTTSWSA-N	197.238	-1.165	30	10	AAEE	
C#CCN1C(=O)[C@H]2CNCCN2C1=O	1956855503	NMSPOOGJZBDQGB-SSDOTTSWSA-N	193.206	-1.144	30	10	AAEE	
N#CCC(=O)NCC(N)(CO)CO	2241811705	SJDCYQIIPCXVLW-UHFFFAOYSA-N	187.199	-2.302	30	10	AAEE	
O=C[C@H](F)[C@H](O)[C@H](O)CO	5132037	NJYXSKVOTDPOAT-LMVFSUKVSA-N	152.121	-1.763	30	10	AAEE	in-vitro
CC(C)[C@H](CO)N/C(N)=N/N	86126260	MTNKLNXAXCTRLC-YFKPBYRVSA-N	160.221	-1.219	30	10	AAEE	
CCCO[C@@H](C=O)[C@H](O)[C@H](O)CO	113359539	QVNQIPRKTGHDRG-GJMOJQLCSA-N	192.211	-1.305	30	10	AAEE	
O=c1[nH]cc(C#CCCO)c(=O)[nH]1	114784591	PCMOKWWPQIHIPM-UHFFFAOYSA-N	180.163	-1.203	30	10	AAEE	
CCN/C(=N\N)NC[C@H]1CCC(=O)N1	165446060	BFLJWGZXIZWBPN-ZCFIWIBFSA-N	199.258	-1.306	30	10	AAEE	
N#CCN1C(=O)N[C@@]2(CCNC2)C1=O	167814594	XLWGFRJOSPSGOF-MRVPVSSYSA-N	194.194	-1.206	30	10	AAEE	
O=C[C@@H](CO)[C@@H](O)CO	238712130	CXPNIWULHHKHIJ-WHFBIAKZSA-N	134.131	-1.853	30	10	AAEE	
N#C[C@H](N)CN1C(=O)CNCC1=O	261033349	GDQDAUCICORTFZ-YFKPBYRVSA-N	182.183	-2.204	30	10	AAEE	
C=CCO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	306538473	SQPCRAFFYUVIQE-RULNZFCNSA-N	190.195	-1.372	30	10	AAEE	
N#CCN1C[C@@H](O)C[C@@H]1C(N)=O	307420892	MHVOHQJBFQLJKD-NTSWFWBYSA-N	169.184	-1.570	30	10	AAEE	
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)NO	308116580	AMKKFEFAJDVSIK-QMKXCQHVSA-N	195.171	-3.045	30	10	AAEE	
CO[C@@H]([C@H](O)C=O)[C@H](OC)[C@H](C)O	379233353	YDRYVFIXULKSEI-OSMVPFSASA-N	192.211	-1.043	30	10	AAEE	
C[C@H](C#N)[C@H](N)C(N)=O	575541162	BNIKHNNLXTWIBZ-DMTCNVIQSA-N	127.147	-1.041	30	10	AAEE	
O=C(O)/C=C/C(=O)NCC#CCO	717453912	LABGWIXOEDIHCH-ONEGZZNKSA-N	183.163	-1.261	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H]1CCNC1	718141047	FIFQAGKWFDDBIU-SFYZADRCSA-N	182.223	-1.294	30	10	AAEE	
C#C[C@H](CO)NCCn1cncn1	718163832	JQZQEZJCOFKQGN-MRVPVSSYSA-N	180.211	-1.138	30	10	AAEE	
N=C1C#C[C-](C(=O)NCCF)NN1	885448940	QDVOCZPLLQMRBZ-UHFFFAOYSA-N	183.166	-1.307	30	10	AAEE	
C=C(C)C[C@@H](CO)NC(=O)C(N)=O	1119683361	MSCHRAHMTMQBBJ-LURJTMIESA-N	186.211	-1.085	30	10	AAEE	
C=C(CO)C(=O)N[C@@]1(C)CCNC1=O	1119992530	MOEZJLSNQQJRFM-VIFPVBQESA-N	198.222	-1.070	30	10	AAEE	
C=C[C@H](O)CN(C)C(CO)CO	1881262990	BOGKKBOWEDYHJW-QMMMGPOBSA-N	175.228	-1.182	30	10	AAEE	
C=C(F)CN(CC(N)=O)CC(N)=O	1882436321	XTAFTQPORQAKSN-UHFFFAOYSA-N	189.190	-1.258	30	10	AAEE	
N#C[C@H]1CN(C(=N)NN)[C@H]2CCN1C2	1891677182	ULHFAVGTLBPSJF-BQBZGAKWSA-N	194.242	-1.333	30	10	AAEE	
N#C[C@@H]1CN(C(=N)NN)[C@H]2CCN1C2	1891677183	ULHFAVGTLBPSJF-NKWVEPMBSA-N	194.242	-1.333	30	10	AAEE	
CNC(=O)C[C@@H]1CNCCN1CC#N	1891994554	PXQRHMCCRXYRJZ-MRVPVSSYSA-N	196.254	-1.080	30	10	AAEE	
C#CC(=O)N1CCOCN1	1923219538	MYCJVVCWSZXCSC-UHFFFAOYSA-N	140.142	-1.060	30	10	AAEE	
CCNC(=NC)N[C@@H]1CC(=O)NC1=O	1924572350	YOBYTNCYVSQQCN-RXMQYKEDSA-N	198.226	-1.414	30	10	AAEE	
N#C[C@@]1(NCCO)CCOC[C@H]1N	1929554726	QHFINMGPWVPKAH-SFYZADRCSA-N	185.227	-1.422	30	10	AAEE	
C#CC1CN(S(=O)(=O)CCN)C1	1930579045	QJXFNBNNGXKWEM-UHFFFAOYSA-N	188.252	-1.160	30	10	AAEE	
C#CCOCCNC(C(N)=O)C(N)=O	1930871030	DNGACAQTBWFNFP-UHFFFAOYSA-N	199.210	-2.435	30	10	AAEE	
C#CCN[C@H](COC)C(N)=O	1932165645	OFUSJLFIIBODOM-ZCFIWIBFSA-N	156.185	-1.291	30	10	AAEE	
C[C@H](N)CS(=O)(=O)NCC#N	1932515039	KQYXEDMYFIFYKZ-YFKPBYRVSA-N	177.229	-1.223	30	10	AAEE	
N[C@H](CO)COCC#CCO	1934394970	GDZXKKGFTZDDSU-SSDOTTSWSA-N	159.185	-1.682	30	10	AAEE	
N#CCNC(=O)[C@H](N)C1COC1	1953519471	ZJZUJHNBMLREEN-ZCFIWIBFSA-N	169.184	-1.400	30	10	AAEE	
C[C@@H](C#N)C(=O)N[C@@H]1COC[C@@H]1N	1954223715	SRJQJXWFVFGPAQ-LYFYHCNISA-N	183.211	-1.012	30	10	AAEE	
C[C@H](C#N)C(=O)NC1(CCO)CNC1	1957289499	KNQYJADCAHSMBO-SSDOTTSWSA-N	197.238	-1.013	30	10	AAEE	
C#CC#CCN=c1ccc2nnnn2[nH]1	1962066963	JEBVTOAFTGQFNE-UHFFFAOYSA-N	198.189	-1.010	30	10	AAEE	
C=C1C[C@H]1C(=O)N[C@@H](CN)CO	2208866050	KCGUETNAEOKHQN-NKWVEPMBSA-N	170.212	-1.002	30	10	AAEE	
COCC#C[C@@H](O)[C@@H](N)COC	2209049714	SLPZSQYNHYWTRH-JGVFFNPUSA-N	173.212	-1.029	30	10	AAEE	
C[C@@H](O)CN(CC#CCO)CCN	2241675185	BFIHTDKVCAUKLD-SECBINFHSA-N	186.255	-1.376	30	10	AAEE	
C#CCN(C[C@H](N)CO)OC	2241797649	PNPMENOIMLOXKK-ZETCQYMHSA-N	158.201	-1.197	30	10	AAEE	
C#CCNC(=O)[C@H](C)NCC(N)=O	20368361	IVLFLFLMKBNDNX-LURJTMIESA-N	183.211	-1.801	30	10	AAEE	
C[C@H]1CN(CCC=O)C(=O)C(=O)N1	108336719	AHGRNAPLXMYDKF-LURJTMIESA-N	184.195	-1.078	30	10	AAEE	
N#C[C@@H](N)CN1C(=O)[C@H]2C[C@@H]2C1=O	113289486	ZDVLMYNKCWWUJG-SRQIZXRXSA-N	179.179	-1.158	30	10	AAEE	
C=C1[C@H](O)[C@H](O)O[C@H](CO)[C@H]1O	204376708	ZZGPOUNZJXAGLM-JRTVQGFMSA-N	176.168	-2.026	30	10	AAEE	
CONC(=O)C(=O)NCC#N	234731516	KKOHIJHRRRRCDM-UHFFFAOYSA-N	157.129	-1.696	30	10	AAEE	
CNC(=O)/C(=N/O)N1CCOCC1	238319973	OMTBROZLCZFZLE-TWGQIWQCSA-N	187.199	-1.148	30	10	AAEE	
O=C[C@@H]1C[C@@H](O)C(=O)O1	238680988	MSSQJCOORZXKGK-IUYQGCFVSA-N	130.099	-1.138	30	10	AAEE	
C=C1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	255975156	GUNAWUQZIVSTCQ-BWBBJGPYSA-N	176.168	-2.026	30	10	AAEE	
N#C[C@@H]1CNC[C@H](C(=O)O)[C@@H]1O	261280117	UFEARPIVHDCEJO-NGJCXOISSA-N	170.168	-1.209	30	10	AAEE	
CCO[C@@](N)(O)/C(C#N)=N/O	306340291	YMOKWDKNTAJCCB-YEXRNYGCSA-N	159.145	-1.019	30	10	AAEE	
N/C(=N\O)N1CC[C@@H](O)[C@@H](CO)C1	306655977	LBISMWNAUXJBBS-PHDIDXHHSA-N	189.215	-1.635	30	10	AAEE	
O=CCN1CC[C@H](O)[C@H]1C=O	306775994	XOFQCECLOOJTDA-RQJHMYQMSA-N	157.169	-1.181	30	10	AAEE	
C#CCONS(=O)(=O)CCN	398263019	BDRWOIBPEHJTPA-UHFFFAOYSA-N	178.213	-1.571	30	10	AAEE	
C#CC[S@@](=O)C[C@@H](O)CO	526887083	VRXZYMWVGNCDGZ-QUBYGPBYSA-N	162.210	-1.279	30	10	AAEE	
CC1=C=C(NC(=O)C#CCN)N[N]1	642871470	UJZKJWYDUKLFEO-UHFFFAOYSA-N	177.187	-1.469	30	10	AAEE	
C#C[C@H](CO)N1C[C@H](C(=O)O)CC1=O	718202142	RWLRAAUPNSBZGA-RNFRBKRXSA-N	197.190	-1.086	30	10	AAEE	
O=C1NC(=NC[C@@H]2CCN2)NC1=O	724982906	SBZSGIMZNOFNME-BYPYZUCNSA-N	182.183	-2.050	30	10	AAEE	
NC(=O)CSC1=NC#C[C](O)N1	885201885	BMLGEUHELQJWAA-UHFFFAOYSA-N	184.200	-1.013	30	10	AAEE	
COC1=NC#CN[C-]1C(=O)CN	885288002	FVTJZDRWADHRAT-UHFFFAOYSA-N	166.160	-1.387	30	10	AAEE	
CN1C#CN[C-]1[C@H]1COC[C@H]1O	885298778	WYOLPNNCCIKPMU-NKWVEPMBSA-N	167.188	-1.063	30	10	AAEE	
CN1C#C[C-](C[C@H](N)C(N)=O)N1	885299274	ZSOPSMMVJJWJRF-LURJTMIESA-N	167.192	-1.868	30	10	AAEE	
CC[N+]1=C=C(C(=O)C2(N)CC2)NN1	885375915	VLLIFNZAHUILER-UHFFFAOYSA-N	181.219	-1.344	30	10	AAEE	
C[C@H](NC(=O)[C-]1C#CN(C)N1)C(=O)O	885841377	SRHBQIHFXUOXCI-YFKPBYRVSA-N	196.186	-1.481	30	10	AAEE	
C=CC[C@@H](CO)NC(=O)C(N)=O	1335990053	HHWHDQMAVQHLOU-YFKPBYRVSA-N	172.184	-1.475	30	10	AAEE	
C#CC(=O)[C@@H](O)[C@@H]1CNCCO1	1881509352	BWIPVZHAJVVUTG-JGVFFNPUSA-N	169.180	-1.462	30	10	AAEE	
N#C[C@H]1CCN(C(=O)[C@@H](O)CN)C1	1881768139	FXWJEIUQTSEKJL-RQJHMYQMSA-N	183.211	-1.322	30	10	AAEE	
C=C[C@H](N)C(=O)NC[C@@H]1CNC(=O)C1	1886058077	TVIMXPPZLPAKPU-BQBZGAKWSA-N	197.238	-1.248	30	10	AAEE	
C#CCOCC(=O)N[C@@H]1[C@@H]2CNC[C@@H]21	1887042805	DDIITYMNTKXIJA-DIYOJNKTSA-N	194.234	-1.030	30	10	AAEE	
C#CCNC(=O)C(N)(CO)CO	1892586977	CRNFXILGUBPGGO-UHFFFAOYSA-N	172.184	-2.582	30	10	AAEE	
C#CCN1CC(O)(CN)C1	1915216254	QGMMDSOPGLEYLP-UHFFFAOYSA-N	140.186	-1.375	30	10	AAEE	
C=C1COC[C@H]1NC[C@H](O)CO	1918824733	WMHQVLJUWHPOAO-JGVFFNPUSA-N	173.212	-1.116	30	10	AAEE	
C#C[C@@H](C)N1CC(=O)NC[C@H]1C(=O)O	1925523620	ZGAWLXOZFIXBNW-RQJHMYQMSA-N	196.206	-1.107	30	10	AAEE	
C#CCC(=O)N[C@H]1CN(C)C[C@@H]1O	1928753915	WJAHMABFRMJAJD-YUMQZZPRSA-N	182.223	-1.199	30	10	AAEE	
C#CC[C@H](CO)N[C@@H]1COC[C@@H]1N	1930134765	NPGMWNWKYCEZGR-HRDYMLBCSA-N	184.239	-1.314	30	10	AAEE	
CC#CC(=O)N1CCNC[C@H]1CO	1931911537	ASEVWDASGRYCTJ-QMMMGPOBSA-N	182.223	-1.198	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H](N)[C@H](C)O	1954259487	XCQBTKNZSNDOHR-LYFYHCNISA-N	186.211	-2.195	30	10	AAEE	
C#C[C@@H](C)OC(=O)[C@@H](N)CC(N)=O	1954415255	LQGHAGFRYPAWJZ-RITPCOANSA-N	184.195	-1.246	30	10	AAEE	
C#CC[C@H](COC)NC(CO)CO	2209373393	UWTDKTAUFLBOQK-MRVPVSSYSA-N	187.239	-1.033	30	10	AAEE	
CO[C@@H]([C@@H](O)[C@@H](C)O)[C@@H](O)C=O	6036925	MPQBLCRFUYGBHE-JRTVQGFMSA-N	178.184	-1.697	30	10	AAEE	in-vitro
C#CC(=O)N[C@@H](CO)C(=O)O	19474872	FWAQSCUNPFFWHA-BYPYZUCNSA-N	157.125	-1.819	30	10	AAEE	
N#CCN(CC#N)CC(=O)NCCO	35649688	LQJSVIUBDRLTSZ-UHFFFAOYSA-N	196.210	-1.556	30	10	AAEE	
Cn1cc(N)c(=O)n(CC#N)c1=O	82614704	AAJZFKRXAFPRDC-UHFFFAOYSA-N	180.167	-1.347	30	10	AAEE	
N#CCS(=O)(=O)N[C@H]1CCNC1	83921293	FVTXZHAKZAYQGJ-LURJTMIESA-N	189.240	-1.209	30	10	AAEE	
C=C(CNCC(=O)NC)C(=O)O	232448435	VLWZNMLKHUHRLQ-UHFFFAOYSA-N	172.184	-1.037	30	10	AAEE	
CC(=O)NC1=C[C@H]([C@@H](O)C=O)OC1=O	238075226	ABTTZHWGLLMVPB-NKWVEPMBSA-N	199.162	-1.508	30	10	AAEE	
C#CC(=O)OC[C@@H](N)C(=O)O	238580566	BHFRQHBPHMNPKA-SCSAIBSYSA-N	157.125	-1.425	30	10	AAEE	
COC(=O)[C-]1C#CC(=O)N2CCN[C-]12	642813354	QSCZODXPGVLNOJ-UHFFFAOYSA-N	192.174	-1.328	30	10	AAEE	
C#C[C@H](CO)N=[S@](C)(N)=O	718142274	ZWVDVKDEAGACMY-FWOIEVBISA-N	162.214	-1.048	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H]1[C@H]2CN[C@H]1C2	718203158	DPHXXTCGSAIXOU-RYPBNFRJSA-N	194.234	-1.295	30	10	AAEE	
C[C@@H](CN)CN=C1NC(=O)C(=O)N1	722116135	FNURIZLTBJLVJS-BYPYZUCNSA-N	184.199	-1.817	30	10	AAEE	
COC1=C(N2CCNCC2)NC#CN1	885687794	ZWRLBYLJYVZRDU-UHFFFAOYSA-N	194.238	-1.224	30	10	AAEE	
N#C[C@H](C(N)=O)C(=O)C1=C=S=NN1	885799565	NCFCLBZYJWQKPN-VKHMYHEASA-N	196.191	-1.750	30	10	AAEE	
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C#C[C@H](CO)NC(=O)[C@@H]1C=NS[N]1	725603407	PYKQZILIDZXUFL-RITPCOANSA-N	198.227	-1.283	30	10	AAEE	
C[C@H](N[C@H]1CONC1=O)[C]1C#CNN1	885215150	BGFHTEZAIKXFAE-FSPLSTOPSA-N	195.202	-2.005	30	10	AAEE	
OC[C@@H]1CN(C[C]2NC#CN2)C[C@@H]1O	885217070	SUTDLYRADTVWKR-YUMQZZPRSA-N	196.230	-2.128	30	10	AAEE	
CN(N)C1=NC#CC(=C=N)N1	885238173	GFYBXMLCFPTLMU-UHFFFAOYSA-N	149.157	-1.156	30	10	AAEE	
C[C-]1N=C(C(=O)NCC(N)=O)C#CN1	885666666	BACFEZFZEYGYBA-UHFFFAOYSA-N	193.186	-1.898	30	10	AAEE	
CC(C)(O)[C@@H](O)C(=O)NCC#N	1350579954	VGGFSTZAVGISOJ-YFKPBYRVSA-N	172.184	-1.242	30	10	AAEE	
C#CCC(=O)NCC(CO)CO	1880805739	PXZRPLDWZGSHTJ-UHFFFAOYSA-N	171.196	-1.273	30	10	AAEE	
C=C[C@H](N)[C@H](O)c1nnnn1C	1880958206	GOWIDXKNNFIKLN-WHFBIAKZSA-N	169.188	-1.243	30	10	AAEE	
C#CCNCCOCCn1cnnn1	1884823065	MMSAULFSCLDCCT-UHFFFAOYSA-N	195.226	-1.088	30	10	AAEE	
CC#CCOC(=O)C1(O)CNC1	1953742902	XTRYBPYZXGRSHL-UHFFFAOYSA-N	169.180	-1.113	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@H](N)[C@H](C)O)C1	1957345424	DSEZKMQMXSNXFZ-NKWVEPMBSA-N	198.222	-2.099	30	10	AAEE	
N#CC1CN(c2nnc(=N)[nH]n2)C1	2209173184	PBSSHDZOKAOBFW-UHFFFAOYSA-N	177.171	-1.361	30	10	AAEE	
C=CC[S@](=O)C[C@@H](N)C(N)=O	2241439914	GKJRIHLGLVSDRA-GCXOYZPQSA-N	176.241	-1.266	30	10	AAEE	
C#CCN(OC)C(=O)c1n[nH]c(=N)[nH]1	2241780499	NQJLSAKXZLMZIH-UHFFFAOYSA-N	195.182	-1.146	30	10	AAEE	
C#CC(CO)(CO)N1CCOCC1=O	2242288469	IQKXPNPERYAOQG-UHFFFAOYSA-N	199.206	-1.798	30	10	AAEE	
C[C@H]1CN(/C(N)=N/N)CCN1C	82955922	HQNDMDGYOBPNMB-LURJTMIESA-N	171.248	-1.189	30	10	AAEE	
N#CCNC(=O)[C@@H]1COC[C@H]1N	85373378	JPNVOAGLOLYZNX-PHDIDXHHSA-N	169.184	-1.400	30	10	AAEE	
N#CCN(CC#N)CCC(=O)ONN	85496359	YJRWHYOJHHHSBE-UHFFFAOYSA-N	197.198	-1.353	30	10	AAEE	
N#C[C@H](NC=O)C(N)=O	104558148	NIQNVQFNDBYQCA-VKHMYHEASA-N	127.103	-1.890	30	10	AAEE	
C#CCNC(C)(CO)CO	148085532	GSJWXXBXDTWXBD-UHFFFAOYSA-N	143.186	-1.048	30	10	AAEE	
CC#CCNS(N)(=O)=O	160574685	DBLPFEAXSAXERN-UHFFFAOYSA-N	148.187	-1.197	30	10	AAEE	
C#CC[C@H](C(=O)O)n1c(=O)[nH][nH]c1=O	230387799	MQWRAPWFTPHJSF-SCSAIBSYSA-N	197.150	-1.486	30	10	AAEE	
O=C[C@H](O)[C@@H]1SC[C@@H](O)[C@@H]1O	238679947	XUCMKKKDISSFDA-FSIIMWSLSA-N	178.209	-1.617	30	10	AAEE	
COC(=O)[C@@](N)(C#N)CO	260414325	HHVRHNAFIFEYHA-RXMQYKEDSA-N	144.130	-1.627	30	10	AAEE	
C[C@H]1C(=O)NCC(=O)N1C[C@H](N)C#N	261058331	LPFXGDMFHNFBRU-NTSWFWBYSA-N	196.210	-1.816	30	10	AAEE	
CC1=C(C(N)=O)C(=N)NC(=O)/C1=N/O	306603755	MXQVLIGJARUUBX-NYYWCZLTSA-N	196.166	-1.275	30	10	AAEE	
C=C1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	306769490	AIYOOBQDHHRCGH-BIVRFLNRSA-N	176.168	-2.639	30	10	AAEE	
N/N=C(\N)N[C@@H]1CCN(C(N)=O)C1	307159585	JKVZFKIYLVDCQG-SCSAIBSYSA-N	186.219	-2.083	30	10	AAEE	
OCC#CCNc1nnc(O)nc1O	307230097	AKEZMGNUYPUBQK-UHFFFAOYSA-N	196.166	-1.310	30	10	AAEE	
CN/C(=N\N)N[C@H](C)c1nc(=O)[nH][nH]1	307378721	DLBKUYMSHVDANM-GSVOUGTGSA-N	199.218	-1.802	30	10	AAEE	
CO/N=C/[C@@H]1ON[C@H](C)[C@@H](O)[C@@H]1O	307413555	INDUQANEIHNSKT-AFLASYGGSA-N	190.199	-1.368	30	10	AAEE	
S[C@H]1N[C@@H]2NCN[C@H]2[C@@H](S)N1	585665610	WXWBYVNFALEEMI-LECHCGJUSA-N	192.313	-1.507	30	10	AAEE	
CCN1NC#C[C-]1C(=O)C(=O)O	642818988	OCGRYAMOLCEYJS-UHFFFAOYSA-N	167.144	-1.027	30	10	AAEE	
C#CC[C@@H](N)[C@@H](O)[C-]1C#CN(C)N1	642821487	RCVYXPXDYJEOFQ-VXNVDRBHSA-N	178.215	-1.359	30	10	AAEE	
C#CC[C@@H](N)[C@@H](O)[C-]1NC#CN1C	642859523	KZSLXYOOFNXBSY-HTQZYQBOSA-N	178.215	-1.359	30	10	AAEE	
Cn1nnc([C@@H](C#N)NCCCO)n1	696754753	ZOYWVZLJIUCFJE-ZCFIWIBFSA-N	196.214	-1.253	30	10	AAEE	
N#C[C@@H]1C[S@@](=O)C[C@@H](C(=O)O)N1	709912621	OCAGQKYUQPJLEW-KJIVDTOLSA-N	188.208	-1.316	30	10	AAEE	
C#C[C@@H](CO)NS(=O)(=O)CCN	722304365	KFOCKOSZEJPIAB-LURJTMIESA-N	192.240	-2.141	30	10	AAEE	
CC[N+]1=C=C(/C=N/N)NN1	885228490	NIYJGZJGBKHVPX-XVNBXDOJSA-N	140.170	-1.460	30	10	AAEE	
C#C[C@H](CO)NC(=O)CC(N)=O	1329319888	FAYLLYIXSUQXCX-RXMQYKEDSA-N	170.168	-2.028	30	10	AAEE	
C#CCC(=O)NCC[C@@H](O)CO	1880868361	IAXCXHRCFDEDLE-SSDOTTSWSA-N	171.196	-1.131	30	10	AAEE	
C=C[C@H](N)C(=O)NC[C@@H](O)CF	1880957837	BOSRKUDJZHDWGF-WDSKDSINSA-N	176.191	-1.054	30	10	AAEE	
N#CCNS(=O)(=O)CC1CNC1	1881291040	YIXGPTNDNUZSEP-UHFFFAOYSA-N	189.240	-1.351	30	10	AAEE	
C#CCNC(=O)CNC1=NCCN1	1882884283	IQFZFWLXHHAQIG-UHFFFAOYSA-N	180.211	-1.715	30	10	AAEE	
C#C[C@H](C)N1CC2(C1)OC[C@@H](O)[C@H]2O	1886166039	GMKINCOTYXTCCA-DJLDLDEBSA-N	197.234	-1.186	30	10	AAEE	
C#C[C@@H](CO)NC(=O)N1CC[C@H](O)C1	1914052936	BJSHGWKOXLUBLU-YUMQZZPRSA-N	198.222	-1.243	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@H]2C[C@@H]2CN)C1	1917120212	IKCVPJRAYMHLMO-SFYZADRCSA-N	194.234	-1.212	30	10	AAEE	
N=c1nnc(C#CCCN)c[nH]1	1923837704	OOPFTWXQCFBBNW-UHFFFAOYSA-N	163.184	-1.016	30	10	AAEE	
N#CCCS(=O)(=O)N[C@H]1C[C@H]1N	1925850860	FRURGBJQEHZINA-RITPCOANSA-N	189.240	-1.081	30	10	AAEE	
CC#CC(=O)N1CCNC[C@@H]1CO	1931911536	ASEVWDASGRYCTJ-MRVPVSSYSA-N	182.223	-1.198	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H]1NC[C@@H]2C[C@@H]21	1932698019	JDAPXQSHZSSECF-UYXSQOIJSA-N	194.234	-1.295	30	10	AAEE	
C=C(CO)CN1C(=O)COCC1=O	1934318009	LXKPFHHFICJKGO-UHFFFAOYSA-N	185.179	-1.080	30	10	AAEE	
N[C@H]1C[C@H](O)CN(CC#CCO)C1	1953907962	UEFHBZHDHKGCIC-IUCAKERBSA-N	184.239	-1.624	30	10	AAEE	
N[C@H]1C[C@@H]1CN=C1NC(=O)C(=O)N1	1954697353	XHIJWYUTGNWQSL-DMTCNVIQSA-N	182.183	-2.064	30	10	AAEE	
N#CCNC(=O)[C@H]1CO[C@@H]2CNC[C@@H]21	1955555176	CQIIZNNFQUSIER-GJMOJQLCSA-N	195.222	-1.139	30	10	AAEE	
O=CCN1CC[C@@H]1[C@H](O)CO	2241811457	PHMNZTOFKZOUPO-RNFRBKRXSA-N	159.185	-1.387	30	10	AAEE	
C#CC(CO)(CO)N1C(=O)CNC1=O	2242288423	ICGHLZJVHDKFSO-UHFFFAOYSA-N	198.178	-2.105	30	10	AAEE	
N/N=C(/N)N1CCNCC1	39079123	USAOHVMSBYKFFK-UHFFFAOYSA-N	143.194	-1.920	30	10	AAEE	
CN(CCO)C/C(N)=N/O	59515000	ZLYXZIJOMSTMMF-UHFFFAOYSA-N	147.178	-1.343	30	10	AAEE	
CNC(=O)NC/C(N)=N/O	125372931	IKGUAKUMJPQCNO-UHFFFAOYSA-N	146.150	-1.338	30	10	AAEE	
CO/N=C/[C@H](O)CO	144785174	TZOTURNLXUYTEM-BRYBMTGKSA-N	119.120	-1.028	30	10	AAEE	in-vitro
Cn1ccc(=O)n(C[C@H]2CO2)c1=O	231537045	IJYIPPUIWVUIAF-LURJTMIESA-N	182.179	-1.054	30	10	AAEE	
N#Cc1cn(CCO)c(N)nc1=O	238615758	KMAAYBOSGRGDPB-UHFFFAOYSA-N	180.167	-1.311	30	10	AAEE	
O=C1O[C@@H](CO)C(O)=C(O)C1=O	238667429	WQDGDEGMFGXYST-REOHCLBHSA-N	174.108	-1.199	30	10	AAEE	
O=C(O)C1=CC(=O)[C@@H](O)[C@H](O)[C@@H]1F	238720362	ZERTZNNWZCGCOP-HSUXUTPPSA-N	190.126	-1.360	30	10	AAEE	
O=C[C@H](O)[C@@H](O)[C@@H]1COC(=O)O1	238722444	JSZGVWRVYIZEDP-VAYJURFESA-N	176.124	-1.558	30	10	AAEE	
O=C1O[C@H](CS)[C@@H](O)[C@H]1O	306369712	BWZDHZAGPYKQCD-BXXZVTAOSA-N	164.182	-1.437	30	10	AAEE	
C/N=C(\NC)NCCn1ncnn1	307463597	GWBHOBPLDRTBNI-UHFFFAOYSA-N	183.219	-1.532	30	10	AAEE	
C#CC[C@H](NC(=O)CNC)C(N)=O	308751060	UNAADAYJFUVSBV-LURJTMIESA-N	183.211	-1.801	30	10	AAEE	
C=C[C@H](C)ONC[C@H](N)C(N)=O	401083653	XNCVPGRIBCRBET-WDSKDSINSA-N	173.216	-1.105	30	10	AAEE	
CC#CC(=O)NC[C@@H]1CNC[C@@H]1O	575582172	CKFBSDRTTPGQFY-YUMQZZPRSA-N	182.223	-1.294	30	10	AAEE	
COCC#CCN[C@H]1COC[C@@H]1O	695722365	TUMMZUHBRNTOKP-IUCAKERBSA-N	185.223	-1.015	30	10	AAEE	
C[C@]1(NC[C]2NC#CN2)CCNC1	885199543	NTGQWWUDWAYPGO-VIFPVBQESA-N	179.247	-1.071	30	10	AAEE	
C[C@H](NC(=O)[C@H](C)O)[C]1NC#CN1	885202135	LICMGPUILNWKAG-WDSKDSINSA-N	182.203	-1.527	30	10	AAEE	
C[N+]1=C=C([C@]2(C)O[C@@H]2C#N)NN1	885273533	AXXHKAXCVACFSY-RQJHMYQMSA-N	165.176	-1.114	30	10	AAEE	
C#C[C@@H](C)OC(=O)[C@@H]1CC(=O)NN1	885405378	WGVRXNBMJJDVLU-RITPCOANSA-N	182.179	-1.056	30	10	AAEE	
C[C@H](N)C1=C=[N+]([C@@H]2CCNC2=O)NN1	885767875	BBXIEXFWGFWEOA-CAHLUQPWSA-O	196.234	-2.189	30	10	AAEE	
C[C@@H](O)C1=C=[N+]([C@@H]2CCNC2=O)NN1	885802747	HVVFVVVOCYGHQK-IYSWYEEDSA-O	197.218	-2.155	30	10	AAEE	
CC(=O)C1=C=NNN1[C@@H]1COC[C@@H]1O	885843523	XVTHWLWJRHFMOX-SFYZADRCSA-N	197.194	-1.376	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H](O)CN	1880597527	IYHJMAZIVFHOCM-NTSWFWBYSA-N	172.184	-2.584	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H](C)C(=O)NC	1882535902	FHEROGGHKYXHFF-PHDIDXHHSA-N	185.227	-1.250	30	10	AAEE	
C=C[C@@]1(O)CCN(C[C@H](O)CN)C1	1883357523	TXYDVNOADXRNKQ-RKDXNWHRSA-N	186.255	-1.071	30	10	AAEE	
C=C[C@H](C)N1C[C@H](O)[C@@H](O)[C@@H]1CO	1883946073	KEEHFPDHSKLCPF-JBDRJPRFSA-N	187.239	-1.041	30	10	AAEE	
C=C[C@@H](NC(=O)N1CC(N)C1)C(=O)O	1886066638	LWFSTHWIPVBBRE-ZCFIWIBFSA-N	199.210	-1.022	30	10	AAEE	
O=CCN1C[C@@H]2[C@H](C1)CS2(=O)=O	1887058676	GYBSPLWWYYEEFZ-RNFRBKRXSA-N	189.236	-1.086	30	10	AAEE	
CN1CCN(C[C@H](O)CN)C[C@@H]1C#N	1914901188	KTMVKMDTPCYVDR-DTWKUNHWSA-N	198.270	-1.554	30	10	AAEE	
CN1CCOC[C@@H]1CNCC#CCO	1934401630	SEQDWLDMPQLCHC-JTQLQIEISA-N	198.266	-1.098	30	10	AAEE	
N#CCNC(=O)[C@H]1C[C@@H]1N	1953154265	XNRRYPAVNNEHRW-WHFBIAKZSA-N	139.158	-1.027	30	10	AAEE	
CN=C(NN)c1c[nH]c(=O)cn1	1953370230	AXEBBSXUEUOZKC-UHFFFAOYSA-N	167.172	-1.390	30	10	AAEE	
NCC#CCNC1CN(C2COC2)C1	1956848850	MGXOJQZOMUGXOR-UHFFFAOYSA-N	195.266	-1.379	30	10	AAEE	
N#CCC(=O)N1CC2(CNC(=O)N2)C1	1972311620	GNOWPQBZWUKJCD-UHFFFAOYSA-N	194.194	-1.206	30	10	AAEE	
C#CC[C@H](O)CNC(CO)CO	2209088337	FGFHTNDNRLTYSN-QMMMGPOBSA-N	173.212	-1.687	30	10	AAEE	
C[C@H](C#N)C(=O)N(CCO)CCO	44824103	RKPXTRVKDPETHM-SSDOTTSWSA-N	186.211	-1.041	30	10	AAEE	
NCC[C@@H](N)C(=O)NO	104586983	MJLHASXTPBITAC-GSVOUGTGSA-N	133.151	-1.832	30	10	AAEE	
N=C(N=C(N)N)N1CC(=O)NC(=O)C1	216098678	XYNGOWSRVFBIPE-UHFFFAOYSA-N	198.186	-2.847	30	10	AAEE	
O=C1CN(C/C=N/O)C(=O)N1	217413449	OUWHOYNQUVZDMF-LZCJLJQNSA-N	157.129	-1.002	30	10	AAEE	
O=C1CNC2=C(N1)/C(=N\O)C(=O)C=C2	306167180	JFZFNACGNMEIAV-FLIBITNWSA-N	193.162	-1.114	30	10	AAEE	
C[C@@H]1O[C@H](O)[C@@H](O)[C@H]1C=O	306171840	UBAFZAURRWCOHN-BXKVDMCESA-N	146.142	-1.101	30	10	AAEE	
C#CC(=O)NC[C@@H](N)CO	307077762	MITRKZSVXBNQHH-RXMQYKEDSA-N	142.158	-1.945	30	10	AAEE	
C#CCN1C[C@H]2C(=O)NC(=O)[C@H]2C1	307284781	NNXKFKMKUVYMMA-KNVOCYPGSA-N	178.191	-1.176	30	10	AAEE	
C/N=C/[C@H](O)[C@H](O)[C@H](O)[C@@H](C)O	307961101	LBNOHWCGIXUQES-AFNLCQSYSA-N	177.200	-1.850	30	10	AAEE	
Cn1ccc(C=NNCC(N)=O)n1	378855812	KGSLJFHULPCKEZ-UHFFFAOYSA-N	181.199	-1.171	30	10	AAEE	
C#CCN(C)S(=O)(=O)C1CNC1	405158618	VMDMZTCHTFQSTC-UHFFFAOYSA-N	188.252	-1.147	30	10	AAEE	
C[C@H](CN)[C@@H](O)[C-]1C#CN(C)N1	642818887	OMZJFBMAMOELSS-HTRCEHHLSA-N	168.220	-1.115	30	10	AAEE	
CNNS(=O)(=O)[C@@H](C)C#N	704691581	WWQUQHWZWVPZLF-BYPYZUCNSA-N	163.202	-1.048	30	10	AAEE	
C#C[C@@H](CO)NCc1nnnn1CC	718209316	HFTJYTIAFMLQBR-ZETCQYMHSA-N	195.226	-1.223	30	10	AAEE	
O=C(NC[C]1C#CNN1)C(F)F	885197875	RESFDJOQXZHZAO-UHFFFAOYSA-N	174.130	-1.032	30	10	AAEE	
O=C(NC[C]1C#CNN1)C1COC1	885199331	ALXSUUUWJNPRGU-UHFFFAOYSA-N	180.187	-1.650	30	10	AAEE	
CN(C[C]1C#CNN1)S(N)(=O)=O	885205730	BUUZKKBGAZZFMY-UHFFFAOYSA-N	189.220	-2.278	30	10	AAEE	
C#C[C@H](O)C1=C=C(CN)NN1C	885275392	PLHJBMPCNCBCAU-QMMMGPOBSA-N	165.196	-1.244	30	10	AAEE	
CC1=C(S(N)(=O)=O)NNC#C1	885341017	VRVFIKBHWVPBTG-UHFFFAOYSA-N	173.197	-1.425	30	10	AAEE	
CC1=C(N2C[C@@H](O)CO2)NNC#C1	885390091	LHPZEHJYALADLS-SSDOTTSWSA-N	181.195	-1.105	30	10	AAEE	
C=C[C@H](O)CNCC(N)=O	1253564872	JJUHKDMUIMARJI-YFKPBYRVSA-N	144.174	-1.392	30	10	AAEE	
C#CC[C@@H](CN)Oc1nnnn1C	1881709503	KFSRQQRCGQWGLV-LURJTMIESA-N	181.199	-1.061	30	10	AAEE	
COC(=O)[C@H](O)COCC#CCN	1881941778	NHYYPFMLONFICY-SSDOTTSWSA-N	187.195	-1.501	30	10	AAEE	
C=C(CO)CCNC(=O)[C@H](N)CO	1883559241	WTUOJPLOJPRXDK-SSDOTTSWSA-N	188.227	-1.639	30	10	AAEE	
CC#CCC(=O)NCC1(O)CNC1	1884277848	UPQWLVYDXVQBLC-UHFFFAOYSA-N	182.223	-1.150	30	10	AAEE	
C#CC(CO)(CO)NCC[C@@H](C)N	1886520343	RCPNIJKUSVJGFO-MRVPVSSYSA-N	186.255	-1.330	30	10	AAEE	
C=C[C@@H](O)CN1CC(=O)NC(=O)[C@@H]1C	1891388261	ITLVIKSBSYDLTA-NKWVEPMBSA-N	198.222	-1.120	30	10	AAEE	
C#CC1CN(C(=O)C(N)(CO)CO)C1	1892588070	YTBQPKIWRJVVGF-UHFFFAOYSA-N	198.222	-2.240	30	10	AAEE	
C=C1COC[C@H]1N1CC(=O)NCC1=O	1918805300	JVZQQVNZRXQBOW-SSDOTTSWSA-N	196.206	-1.100	30	10	AAEE	
N#CCN1C[C@H](O)[C@H](O)[C@H](O)C1	1923812772	JRBIBHUOHDKIQZ-KVSKUHBBSA-N	172.184	-2.092	30	10	AAEE	
C#CC(=O)C1(O)CNC1	1929162202	CAOIAOCCEYWKTQ-UHFFFAOYSA-N	125.127	-1.477	30	10	AAEE	
C#CCNC(=O)CN1C[C@H]2C[C@]2(N)C1	1931487021	WLKBGMCRHZRADU-SCZZXKLOSA-N	193.250	-1.231	30	10	AAEE	
C#C[C@H](N)C[C@@H](O)CO	1952195711	LJIJRPUORQMOSU-NTSWFWBYSA-N	129.159	-1.310	30	10	AAEE	
N#C[C@]1(c2nn[nH]n2)CCNC1	1952888231	QOZVLXMUVIQWFY-ZCFIWIBFSA-N	164.172	-1.046	30	10	AAEE	
C#C[C@@H](C)N1CC(N)(C(N)=O)C1	1953659241	ZRVIHVMKLFKMGG-ZCFIWIBFSA-N	167.212	-1.494	30	10	AAEE	
C#CC[C@H](CO)NC(=O)[C@@H]1C[C@H]1N	1954305365	JZFJZASYXAMLIT-BWZBUEFSSA-N	182.223	-1.166	30	10	AAEE	
C[C@H](C#N)C(=O)N1CCNC[C@H]1CO	1957289726	NRQVDKPBZHXMSX-SFYZADRCSA-N	197.238	-1.061	30	10	AAEE	
C=CCN1CC[C@@](O)(CO)[C@@H](O)C1	2209147664	PKYZXUJFMDAXPL-DTWKUNHWSA-N	187.239	-1.038	30	10	AAEE	
O=C1COCC(=O)N1CC#CCCO	2209512636	CDTOTNDXIILMGV-UHFFFAOYSA-N	197.190	-1.242	30	10	AAEE	
C=C[C@@H]1COCCN1C[C@H](N)C(N)=O	2241662560	UBONDMFDFRVXAP-SFYZADRCSA-N	199.254	-1.314	30	10	AAEE	
C#CCN(OC)C(=N)NN	2241796803	JZKDDOXCKDVVRC-UHFFFAOYSA-N	142.162	-1.119	30	10	AAEE	
O=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CF	28631057	LFIUMOHGAWHPEA-AZGQCCRYSA-N	182.147	-2.402	30	10	AAEE	
O=C1C=C[C@@H](O)O[C@@H]1O	38462363	VLVNDMDSUXOVRN-WHFBIAKZSA-N	130.099	-1.221	30	10	AAEE	
CO[C@@H]1CN[C@H](C(=O)NO)C1	69635547	GUCJIIXVTYDGFS-WHFBIAKZSA-N	160.173	-1.131	30	10	AAEE	
O=C(O)CNCC(=O)NO	104630845	KJEWGORHWAZNJH-UHFFFAOYSA-N	148.118	-1.834	30	10	AAEE	
CCNC(=O)[C@H](C)N/C(=N/N)NC	164699770	WZZZNONHGYUGGQ-YFKPBYRVSA-N	187.247	-1.450	30	10	AAEE	
CO/N=C(/C(N)=O)C(=O)O	168476153	UBAZRNCZWXRNET-KXFIGUGUSA-N	146.102	-1.441	30	10	AAEE	
C=CCNC(=O)C(=O)Nn1cnnc1	170371555	SCIQDPINBMFPBK-UHFFFAOYSA-N	195.182	-1.350	30	10	AAEE	
COC[C@]1(O)C(=O)C=C[C@H]1O	197043860	BPEFTTIKHLZGIU-IYSWYEEDSA-N	158.153	-1.136	30	10	AAEE	
C/C(N)=C1\C(=O)NOC1=O	205548179	MDNHXYKMVKDZDY-IHWYPQMZSA-N	142.114	-1.193	30	10	AAEE	
COC[C@H](CO)N[C@@H](C)/C(N)=N/O	229157905	NCOLGAVVEUWLOM-WDSKDSINSA-N	191.231	-1.282	30	10	AAEE	
C[C@](O)(C=O)[C@H](O)[C@@H](O)[C@@H](O)C=O	238441691	MJHBADCLTOVKAT-YTLHQDLWSA-N	192.167	-2.782	30	10	AAEE	
CC(=O)ON=C(C#N)C(N)=O	256873564	YCPSWSIIAQNHCQ-UHFFFAOYSA-N	155.113	-1.086	30	10	AAEE	
C#CCN(CC#N)C(=O)CO	307695437	BVABOYUJBBNUFO-UHFFFAOYSA-N	152.153	-1.036	30	10	AAEE	
O=C[C@@H](O)[C@H](O)[C@](O)(CO)C(=O)O	308021346	PRKVZASOQQRMMA-ALEPSDHESA-N	194.139	-3.285	30	10	AAEE	
NN=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO	308123890	USKYZGXXDDIOKU-HSUXUTPPSA-N	194.187	-3.632	30	10	AAEE	
C#CC[C@@H](NC(=O)CC(=O)O)C(N)=O	389308463	OFJXHPSMUSNTAW-RXMQYKEDSA-N	198.178	-1.546	30	10	AAEE	
C#CC(=O)N[C@H]1COCC[C@@H]1O	606250284	CGMQRIDCEBUNAJ-BQBZGAKWSA-N	169.180	-1.114	30	10	AAEE	
C[C@@H](C(N)=O)[N+]1=C=C(C(=O)O)NN1	642821697	FNYWCDKJQXMXKT-VKHMYHEASA-O	185.163	-2.466	30	10	AAEE	
C#CC[C@H](N)[C@@H](O)C1=C=[N+](C)NN1	642859735	PGJZUTMTXDLJGX-POYBYMJQSA-N	181.219	-2.083	30	10	AAEE	
OC1(C#C[C]2C#CNN2)CNC1	642877699	PVEFHRBEJIREIJ-UHFFFAOYSA-N	162.172	-2.075	30	10	AAEE	
C/N=C(/NN)N(C)CC1CN(C)C1	692706677	SDVIXLRRWZOAKP-UHFFFAOYSA-N	185.275	-1.071	30	10	AAEE	
C#CCCC(=O)NC1(C(N)=O)CNC1	715564683	ICUQYLVIDDXFBS-UHFFFAOYSA-N	195.222	-1.657	30	10	AAEE	
NCCC(=O)NCC#CC(=O)O	717472256	MIIWAQLVENQEGM-UHFFFAOYSA-N	170.168	-1.461	30	10	AAEE	
NC[C@@H](O)CN=C1NC(=O)C(=O)N1	722134991	JVEHMQGALYYIKV-GSVOUGTGSA-N	186.171	-3.092	30	10	AAEE	
C[C@@H]1C[C@@H](NC[C]2NC#CN2)CN1	885199384	CJJHPUXRZBNMHW-HTQZYQBOSA-N	179.247	-1.073	30	10	AAEE	
CC1=C(N2C#CN[C-]2CN)NNC#C1	885542903	KACLKSHPUVQALP-UHFFFAOYSA-N	188.214	-1.442	30	10	AAEE	
O=C1CCN(C(=O)CN2C#CNN2)C1	885666747	MYHCNZBMLYTPBG-UHFFFAOYSA-N	194.194	-1.969	30	10	AAEE	
N#C[C@@H]1CNN2[C@@H]1NC(=O)N[C@H]2O	953116981	KNINPDWZBLVEFS-ALEPSDHESA-N	183.171	-2.139	30	10	AAEE	
C#CCNCC(CO)CO	1880022352	BIJYFQZLBGRPHR-UHFFFAOYSA-N	143.186	-1.190	30	10	AAEE	
C#CCN(CCF)C(=O)[C@@H](O)CN	1881775638	PLODWFDBQICUHA-ZETCQYMHSA-N	188.202	-1.263	30	10	AAEE	
C#CC(=O)[C@H](O)[C@@]1(C)COCCN1	1883969483	MXGHVVUNGFBSKZ-DTWKUNHWSA-N	183.207	-1.072	30	10	AAEE	
N#CC[C@H](O)CN1OC[C@H](N)C1=O	1884112282	QEPMUQLPBJVBHA-WDSKDSINSA-N	185.183	-1.638	30	10	AAEE	
C#CCOCC(=O)N(C)[C@@H](C)C(N)=O	1887043630	PZJUVKMVGWKTOT-ZETCQYMHSA-N	198.222	-1.032	30	10	AAEE	
N#CCNC(=O)CN1CC[C@H]1CN	1928895166	UBUNVTFMTYFUBY-ZETCQYMHSA-N	182.227	-1.341	30	10	AAEE	
C#C[C@@H](N)C1(O)CS(=O)(=O)C1	1929295948	AGJZVGGKGDWGHU-RXMQYKEDSA-N	175.209	-1.894	30	10	AAEE	
C#CCN(CC#N)C(=O)CNO	1953585769	GNUVLFIKIVWMKT-UHFFFAOYSA-N	167.168	-1.049	30	10	AAEE	
C=CCS(=O)(=O)[C@H]1CNC[C@H]1O	2241454047	JJJMDUDXQMKJFX-RQJHMYQMSA-N	191.252	-1.080	30	10	AAEE	
C#CC(CO)(CO)NC(=O)[C@@H](C)O	2242276270	HAXDJLJNCMDVOL-ZCFIWIBFSA-N	187.195	-2.160	30	10	AAEE	
N#C[C@@]1(F)C(=O)N(F)C(=O)N[C@@H]1O	39332010	BRCRVHATMNEMGU-MVHIGOERSA-N	191.093	-1.027	30	10	AAEE	
N#CCS(=O)(=O)CC(N)=O	58254851	RYZCHRHXORLDDB-UHFFFAOYSA-N	162.170	-1.590	30	10	AAEE	
N/N=C(/N)N1CCCOCC1	82955833	OXVQWNNZEFOOTE-UHFFFAOYSA-N	158.205	-1.103	30	10	AAEE	
CN1CCN(N/C(N)=N/N)CC1	148136952	CXIRTPSTUGNNMD-UHFFFAOYSA-N	172.236	-2.073	30	10	AAEE	
C[C@@H]1C(=O)NCC(=O)N1C[C@H](N)C#N	261058332	LPFXGDMFHNFBRU-PHDIDXHHSA-N	196.210	-1.816	30	10	AAEE	
C#CCONCC(N)=O	306361802	QFPNRHTUFFPUHX-UHFFFAOYSA-N	128.131	-1.374	30	10	AAEE	
O=CCCN1C[C@H]2C(=O)NC(=O)[C@H]2C1	306844462	HHJYZKQNGFSUGV-KNVOCYPGSA-N	196.206	-1.220	30	10	AAEE	
Cn1c(N)cc(=O)n(CC#N)c1=O	307213917	YVYLRYNGTVOYCX-UHFFFAOYSA-N	180.167	-1.347	30	10	AAEE	
N[C@H]1[C@H](O)[C@H](O)[C@@H](CS)O[C@H]1O	307291540	BOKVSMMNTPRSQY-FDROIEKHSA-N	195.240	-2.318	30	10	AAEE	
C[C@H](O)[C@H](O)C(=O)C=NO	307810502	ILPGCIHPBDMEEL-UCORVYFPSA-N	147.130	-1.243	30	10	AAEE	
C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1O[C@H]1C	308116584	AMMSSLHSJPDCCL-KVHXAGQOSA-N	192.211	-1.763	30	10	AAEE	
C=CC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	308175043	ZMFLKZINFYQUJM-XAMCCFCMSA-N	192.211	-2.002	30	10	AAEE	
C[C@@H](C#N)CNC(=O)C(=O)C(=O)O	379401888	LTGYGNXGFNNGEH-BYPYZUCNSA-N	184.151	-1.084	30	10	AAEE	
CO[C@@H](C=O)[C@H]1OC[C@@H](OC)[C@H]1O	383959699	DUZFWMLYPKAPFD-LXGUWJNJSA-N	190.195	-1.025	30	10	AAEE	
Cn1nnnc1[C@](C)(O)C=O	575488864	YVBKKIZMRQTKQZ-RXMQYKEDSA-N	156.145	-1.384	30	10	AAEE	
O=C1NCCC[C@@H]1NCC#CCO	717544322	SMLZHOQWGLEIOP-QMMMGPOBSA-N	182.223	-1.150	30	10	AAEE	
NC(=O)NCC#CCO	717554754	WUXRRRVOHVINEG-UHFFFAOYSA-N	128.131	-1.350	30	10	AAEE	
C#CCC[C@@H](O)CNC[C@@H](N)C(N)=O	717852534	WDQBMTLXAGXTAK-HTQZYQBOSA-N	199.254	-1.837	30	10	AAEE	
C=C[C@H](O)C(=O)NC[C@@H](O)[C@H](C)O	871138965	PMNAINWHZHDSRH-LYFYHCNISA-N	189.211	-1.609	30	10	AAEE	
C1#CN[C](CO[C@@H]2CNOC2)N1	885197144	ZKXZGLBTSQOIEA-ZCFIWIBFSA-N	168.176	-1.493	30	10	AAEE	
O=C1C[C@H](/N=C2/NC#CN[C]2O)CN1	885210498	LPIBLORWVZZKKH-YFKPBYRVSA-N	193.186	-1.753	30	10	AAEE	
OCC1=C(OC2COC2)NC#CN1	885405322	TUWRVQYAQKUGKN-UHFFFAOYSA-N	182.179	-1.326	30	10	AAEE	
NS(=O)(=O)NCCN1C#CNN1	885573305	YHQISKNEROQDBD-UHFFFAOYSA-N	191.216	-2.977	30	10	AAEE	
C[C-]1NC#CN1CCn1[nH]nnc1=N	885615457	STOBLFHZYXPJPS-UHFFFAOYSA-N	192.206	-1.581	30	10	AAEE	
C#C[C@@H](N)COCS(C)(=O)=O	1880175493	JGPYGZGBZGKLDN-ZCFIWIBFSA-N	177.225	-1.034	30	10	AAEE	
N#CC[C@@H](O)C[C@H](N)C(N)=O	1880510596	NHMGZQIZMKPHKH-UHNVWZDZSA-N	157.173	-1.536	30	10	AAEE	
C=C[C@@H](N)C(=O)NC(CO)CO	1880950119	VYLFTJWSFVDGSV-ZCFIWIBFSA-N	174.200	-2.031	30	10	AAEE	
C=C[C@@H](O)CN1CCNS1(=O)=O	1881285949	ZPKCFLQIILYWCP-ZCFIWIBFSA-N	192.240	-1.317	30	10	AAEE	
O=CCN1C[C@H](O)[C@@H](O)[C@H]1CO	1881524013	FBQSCGSJYRGLRN-VQVTYTSYSA-N	175.184	-2.416	30	10	AAEE	
C#C[C@]1(OC[C@@H](O)CO)CCNC1	1881938678	SRJRAIAXYWPUMA-IUCAKERBSA-N	185.223	-1.279	30	10	AAEE	
C#CCN(CC(=O)O)C(=O)[C@@H](C)O	1882341332	CLKMYLRLYNVDEU-ZCFIWIBFSA-N	185.179	-1.086	30	10	AAEE	
C[C@H]1CNC(=NCC[C@H](O)CO)N1	1882384973	RXZRBSIVWYZCPU-BQBZGAKWSA-N	187.243	-1.333	30	10	AAEE	
OCC#CCN1CCC[C@H]1[C@@H](O)CO	1885364187	JDBPZWSTVQCHQS-UWVGGRQHSA-N	199.250	-1.200	30	10	AAEE	
O=C1CNC(=O)N1CCC#CCO	1892468910	BTGNQIZQDLFJFU-UHFFFAOYSA-N	182.179	-1.076	30	10	AAEE	
C#C[C@@H](CO)NC[C@@H](CN)OC	1893644399	WNRXCGDWEXSATG-JGVFFNPUSA-N	172.228	-1.456	30	10	AAEE	
C=C(CN)CN1CC(CO)(CO)C1	1914997025	OPMAXRNWLNKRQR-UHFFFAOYSA-N	186.255	-1.212	30	10	AAEE	
N#CCN1CCOC[C@H]1[C@@H](O)CO	1928578124	UYUNOOGYEKOGMU-YUMQZZPRSA-N	186.211	-1.436	30	10	AAEE	
COC[C@H](N)CC(=O)NOCC#N	1930369266	FKJSDHAMCVBGDM-ZCFIWIBFSA-N	187.199	-1.078	30	10	AAEE	
C#CC#CCNC(=O)CONC	1953737948	DOEVQIQWCMJYIK-UHFFFAOYSA-N	166.180	-1.110	30	10	AAEE	
NCCOCC(=O)N(O)CC(=O)O	1954720251	WZRQIHXIKQBTJW-UHFFFAOYSA-N	192.171	-1.736	30	10	AAEE	
O=C(O)CC1(O)CN(CC#CCO)C1	1955008565	FYMYRJREHUTLNT-UHFFFAOYSA-N	199.206	-1.497	30	10	AAEE	
CCNC(=NC)N1CC(NC(N)=O)C1	1955968112	ISZVXEVQCHBITR-UHFFFAOYSA-N	199.258	-1.066	30	10	AAEE	
C#CC#CCNC(=O)[C@@H]1COC[C@H]1N	1957136501	KXPWUONTKCEVGI-RKDXNWHRSA-N	192.218	-1.287	30	10	AAEE	
OC[C@@H]1OC[C@@H]2O[C@@H]2[C@@H]1O	18909119	FJORHFPZSQBUAK-AZGQCCRYSA-N	146.142	-1.494	30	10	AAEE	
CC(=O)ONN	22060238	ZRANPIQCGQOGLX-UHFFFAOYSA-N	90.082	-1.072	30	10	AAEE	in-vitro
CO[C@]1(CN/C(N)=N/N)CCOC1	159253441	KITJHXFXSKBXRR-ZETCQYMHSA-N	188.231	-1.430	30	10	AAEE	
O=C(NO)[C@H](O)CO	226235731	VHUSHGYHIDFBJH-UWTATZPHSA-N	121.092	-2.155	30	10	AAEE	
C=CCNC(=O)[C@H](O)CC(N)=O	238552459	VQCYRCLCEUVPTD-RXMQYKEDSA-N	172.184	-1.475	30	10	AAEE	
N#C[C@@H]1C(=O)NC[C@@H]1C(N)=O	260624934	SHYMQADIEUEEAT-IMJSIDKUSA-N	153.141	-1.643	30	10	AAEE	
N#C[C@@H](N)CC(=O)N1CCNC(=O)C1	261049014	FKQZDQBORWFTEK-LURJTMIESA-N	196.210	-1.814	30	10	AAEE	
N#C[C@H]1CNC[C@@H](C(=O)O)N1	306173478	GMDVHFRUPDMRJM-WHFBIAKZSA-N	155.157	-1.475	30	10	AAEE	
C#CC(=O)N1CC[C@H](CO)[C@@H](O)C1	306179129	QTCLYNPIURHRJS-SFYZADRCSA-N	183.207	-1.179	30	10	AAEE	
O=S1(=O)NCCN1C[C@H]1CO1	306262473	YPKOSLPFDIHFQM-YFKPBYRVSA-N	178.213	-1.465	30	10	AAEE	
N[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H]1S	307008302	MGRQZJXVTHKWIB-POCYFPADSA-N	165.214	-2.292	30	10	AAEE	
C[C@H](O)[C@H](/N=C\[C@H](O)CO)C(=O)O	308071643	KGPZYSPOBQZCOR-NGLUEKBGSA-N	191.183	-1.756	30	10	AAEE	
O=C1O[C@H]([C@H](O)C=NO)[C@H](O)[C@H]1O	379300254	JKYNBRLJHNLHLB-TXICZTDVSA-N	191.139	-2.546	30	10	AAEE	
O=C(O)/C=C\C(=O)C(=O)CO	383518856	VEYLTPFJSJRWCT-UPHRSURJSA-N	158.109	-1.242	30	10	AAEE	
C#CCOC(=O)NC[C@@H]1CNC[C@H]1O	705671511	FWWVPQXFYLWWQE-JGVFFNPUSA-N	198.222	-1.074	30	10	AAEE	
C=CCOC(=O)CNCC(N)=O	707048798	ZONHUYXJPAXITA-UHFFFAOYSA-N	172.184	-1.210	30	10	AAEE	
C#CCC[C@H](O)CN1C[C@H](N)C1=O	717954023	DWUPTGABSFGKAJ-YUMQZZPRSA-N	182.223	-1.070	30	10	AAEE	
O=CCS(=O)(=O)CC(=O)C(=O)O	725377136	JBNRTLNEZGFSRV-UHFFFAOYSA-N	194.164	-1.746	30	10	AAEE	
CCN1C#CN[C-]1[C@H](N)[C]1C#CNN1	885205515	LIMHJENMTZBGHD-MRVPVSSYSA-N	189.222	-1.753	30	10	AAEE	
N[C@H]1CC[C@H](NC(=O)[C]2C#CNN2)C1	885211123	SXTIXVIGWAVDMS-BQBZGAKWSA-N	193.230	-1.417	30	10	AAEE	
NN[C@H]([C]1NC#CN1)C1CCOCC1	885216117	GWHLZEQIZORCQN-QMMMGPOBSA-N	195.246	-1.154	30	10	AAEE	
O[C@H]1COC[C@H]1N1C#CNN1	885249850	WOPRVEQCVQGBCB-RITPCOANSA-N	155.157	-2.011	30	10	AAEE	
NC(=O)[C-]1NC#CN=C1NC1CNC1	885614902	OBCVUFXLXVWYFA-UHFFFAOYSA-N	192.202	-2.515	30	10	AAEE	
CN1C#CN(CCC(N)=O)[C-](O)C1=O	885841387	VFTIACKWFYCCNK-UHFFFAOYSA-N	196.186	-1.584	30	10	AAEE	
C=C1CN(C[C@]2(O)CCNC[C@H]2O)C1	1877527590	TWDGFKCGXWWNRB-NXEZZACHSA-N	198.266	-1.057	30	10	AAEE	
C#C[C@H](N)COCC(=O)NC	1880176087	UTVGVMXUVZRBSH-LURJTMIESA-N	156.185	-1.291	30	10	AAEE	
N#CC[C@@H](O)C[C@@H](N)C(N)=O	1880510595	NHMGZQIZMKPHKH-RFZPGFLSSA-N	157.173	-1.536	30	10	AAEE	
C#C[C@H](N)COC[C@@](C)(O)CO	1880675176	VJXNUBYKUSSTBY-YUMQZZPRSA-N	173.212	-1.293	30	10	AAEE	
N#C[C@@H](NCCO)[C@H]1CNCCO1	1883929515	YRHPPCMOZUEFFQ-HTQZYQBOSA-N	185.227	-1.551	30	10	AAEE	
C#CC[C@H](O)[C@H](N)CS(C)(=O)=O	1886377551	FUUAIBRSZMMYPR-RQJHMYQMSA-N	191.252	-1.258	30	10	AAEE	
CC#C[C@@H](O)[C@@H](N)CS(C)(=O)=O	1886378927	YVDUZDHHCYCQKL-NKWVEPMBSA-N	191.252	-1.258	30	10	AAEE	
C=C1COC[C@H]1NC[C@H](N)C(N)=O	1918845571	VADYFGFCAGCRFC-NKWVEPMBSA-N	185.227	-1.656	30	10	AAEE	
CC#CC(=O)N[C@H](CO)CCO	1923711302	IEPBRBVDHQKEAD-ZETCQYMHSA-N	171.196	-1.131	30	10	AAEE	
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C=CCC(=O)N1CC(O)(C(N)=O)C1	1915197827	VMNATGCWPUVPAD-UHFFFAOYSA-N	184.195	-1.379	30	10	AAEE	
CNCC#Cc1c[nH]c(=N)nn1	1923869193	HPUQGJOMKPDQNV-UHFFFAOYSA-N	163.184	-1.145	30	10	AAEE	
CN(C)C(=NOCC(N)=O)N(C)C	1924605844	XTLFTSYSYZQYNJ-UHFFFAOYSA-N	188.231	-1.118	30	10	AAEE	
C#CCOCCN1CCNC[C@H](O)C1	1930874020	LFTSJEJITDRAFA-JTQLQIEISA-N	198.266	-1.098	30	10	AAEE	
COCC1(O)CN(CC#CCO)C1	1934385280	LDAHIHCWHSEPFR-UHFFFAOYSA-N	185.223	-1.325	30	10	AAEE	
CN=C(NN)N1CC2(CCO2)C1	1953696409	JXPAKYLYXQMKAH-UHFFFAOYSA-N	170.216	-1.090	30	10	AAEE	
CNCC(=O)NCC#CCCO	2209005432	RESTVCUHEOJGPT-UHFFFAOYSA-N	170.212	-1.292	30	10	AAEE	
CCN=C(NN)NC1(C(N)=O)CCC1	2210069368	KJQZAKMTXZDZKK-UHFFFAOYSA-N	199.258	-1.177	30	10	AAEE	
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NC[C-]1NC#CN1CC1=C=NNS1	642847549	VTRPPQOBCZTXRD-UHFFFAOYSA-N	194.243	-1.022	30	10	AAEE	
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C[N+]1=C=C(C#CCC(=O)O)NN1	885274924	DJRZPLBPJDQBQD-UHFFFAOYSA-O	166.160	-1.317	30	10	AAEE	
CN1C#C[C-](CNS(N)(=O)=O)N1	885562678	WSQORCMGTOCMRN-UHFFFAOYSA-N	189.220	-2.278	30	10	AAEE	
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CC#CC(=O)N1CC(C(N)=O)C1	1650677502	VVWLVQOMERGODA-UHFFFAOYSA-N	166.180	-1.047	30	10	AAEE	
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OCC#CCNCCn1cnnc1	1934388899	ICBTVCAAGLDGIK-UHFFFAOYSA-N	180.211	-1.137	30	10	AAEE	
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C#CC1(O)CN(c2nncn2C)C1	2209178359	YGXUWYQDRCLPFA-UHFFFAOYSA-N	178.195	-1.001	30	10	AAEE	
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C#CC1(F)CN(c2nnc(=N)[nH]n2)C1	2209561085	SPTHYYNWMUJVQT-UHFFFAOYSA-N	194.173	-1.159	30	10	AAEE	
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C#CCn1ncc(=O)n(CO)c1=O	39310082	HUXJTTUXCAWXIO-UHFFFAOYSA-N	181.151	-2.012	30	10	AAEE	
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N/C(CNC[C@H](O)CO)=N/O	85249675	CDGKGGZXXXLTPL-BYPYZUCNSA-N	163.177	-2.324	30	10	AAEE	
C[C@]1(O)C(=O)C=C[C@H](O)[C@H]1O	90614779	HAANJZCKWHVEEU-JHYUDYDFSA-N	158.153	-1.402	30	10	AAEE	
C[C@H]1[C@@H](N)C(=O)N1OS(=O)(=O)O	96866284	SVKXAHPZDRANQO-STHAYSLISA-N	196.184	-1.721	30	10	AAEE	
CS(=O)(=O)OC(CO)CO	117636119	IVIGUDXGIRAXFR-UHFFFAOYSA-N	170.186	-1.684	30	10	AAEE	
C#CC[C@@H](N)C(=O)NCC(=O)NC	128206611	AQGLXQBKAKZPSG-ZCFIWIBFSA-N	183.211	-1.801	30	10	AAEE	
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COCC[C@@H](CO)N/C(N)=N/N	300785649	WFVQYMROUVMDRA-YFKPBYRVSA-N	176.220	-1.838	30	10	AAEE	
O=CCN1CC[C@H](O)[C@H](CO)C1	307183302	PHAKVSHECZIEIS-YUMQZZPRSA-N	173.212	-1.140	30	10	AAEE	
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COCC#CCC(=O)[C@H](O)CN	1929141695	RLNXSANATUQGHW-MRVPVSSYSA-N	171.196	-1.085	30	10	AAEE	
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C#CCNC(=O)C1(CN)CC(O)C1	1263148873	OHKOIPJFAARGFH-UHFFFAOYSA-N	182.223	-1.164	30	10	AAEE	
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CC(C)(NC(=O)[C@@H](O)C=O)C(=O)O	1866091320	ARTDRNCRMRPCMH-BYPYZUCNSA-N	189.167	-1.474	30	10	AAEE	
C=CCOC(=O)[C@@H]1NC[C@@H](O)[C@H]1O	1877825440	LIPCCXCLMVQVKH-FSDSQADBSA-N	187.195	-1.591	30	10	AAEE	
C#CC(=O)[C@]1(O)CN[C@@H]1C	1880043709	GEOZFKGQOABPRQ-VDTYLAMSSA-N	139.154	-1.089	30	10	AAEE	
C#CC[C@H](N)COCC(N)=O	1880145346	GNLVDANMVWWELR-LURJTMIESA-N	156.185	-1.161	30	10	AAEE	
C=C[C@@H](N)C(=O)N(C)CCO	1880289667	RVHGTEWVRQDYLK-ZCFIWIBFSA-N	158.201	-1.050	30	10	AAEE	
C#CCOCCCNS(N)(=O)=O	1881567475	ZMMLAAANPHICJN-UHFFFAOYSA-N	192.240	-1.181	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@H](C)C(=O)NC	1882535903	FHEROGGHKYXHFF-RITPCOANSA-N	185.227	-1.250	30	10	AAEE	
C#CCCNC(=O)[C@@]1(O)CCNC1	1882572511	PDDPKVVTWOWUCE-SECBINFHSA-N	182.223	-1.150	30	10	AAEE	
C=C[C@@]1(O)CCN(C[C@@H](O)CN)C1	1883357521	TXYDVNOADXRNKQ-DTWKUNHWSA-N	186.255	-1.071	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@@H]1CCNC(=O)C1	1886728132	LNXOYEKYXMCRMA-RNFRBKRXSA-N	197.238	-1.106	30	10	AAEE	
C=C1CN(C(=O)[C@@H](N)CCC(N)=O)C1	1905563699	PKFCBUGWAWNTLA-ZETCQYMHSA-N	197.238	-1.022	30	10	AAEE	
N#CC[C@]1(O)COC[C@H]1N	1930142248	SXKOOBXLQFCSAS-RITPCOANSA-N	142.158	-1.011	30	10	AAEE	
C#CCOCCONC(=N)NN	1930869159	XTYVCNRDRQGMLY-UHFFFAOYSA-N	172.188	-1.445	30	10	AAEE	
OCC#CCO[C@@H]1CNCCOC1	1934401378	PSTZJSHBFALEAU-SECBINFHSA-N	185.223	-1.013	30	10	AAEE	
Cn1cc([C@H](O)C2(C#N)CNC2)nn1	1952702348	HKTJDZUFQCNQLI-ZETCQYMHSA-N	193.210	-1.038	30	10	AAEE	
N#CCNC(=O)C(=O)N1CC[C@@H](N)C1	1957288213	OAMCEWICXFQQJK-ZCFIWIBFSA-N	196.210	-1.814	30	10	AAEE	
C#CC(CO)(CO)NC[C@@H](C)N	2242289953	VKBHLTNPHKXNPT-SSDOTTSWSA-N	172.228	-1.720	30	10	AAEE	
C#CC[C@@H](O)[C@H](O)[C@H](O)CO	38301518	TVVZIZVCIRZGHP-QYNIQEEDSA-N	160.169	-1.915	30	10	AAEE	
C[C@@H]1NC(=O)CN(O)C1=O	39120578	KBPHASUAXSWZOF-VKHMYHEASA-N	144.130	-1.278	30	10	AAEE	
C=C[C@]12CO[C@H](O1)[C@H](O)[C@@H](O)[C@@H]2O	138812335	RNSUUMSBLCTKHZ-JAJWTYFOSA-N	188.179	-1.620	30	10	AAEE	
CN/C(=N/N)N1CC(=O)NC(=O)[C@H]1C	164743221	GQFJFHZDPPTPNL-SCSAIBSYSA-N	199.214	-2.218	30	10	AAEE	
O=C[C@](O)(CO)[C@H](O)[C@@H](O)CO	196194447	ZGVNGXVNRCEBDS-JKUQZMGJSA-N	180.156	-3.377	30	10	AAEE	
COC(=O)[C@H](O)[C@H](O)[C@H](O)C=O	210914538	QQGMJDSLHYUCLH-UOWFLXDJSA-N	178.140	-2.559	30	10	AAEE	
CS[C@H](CO)[C@H](C)N/C(N)=N/N	228424622	MKAGVXGOIFTDED-CRCLSJGQSA-N	192.288	-1.123	30	10	AAEE	
C=C[C@H](C)NC[C@H](N)C(N)=O	235526998	ZHARAEDRVBWMOG-WDSKDSINSA-N	157.217	-1.037	30	10	AAEE	
C[C@](O)(CO)[C@H](O)C=O	238448773	HTPZSALIZDTBIL-UHNVWZDZSA-N	134.131	-1.711	30	10	AAEE	
OC[C@@H]1O[C@H](/C=N/O)[C@@H](O)[C@@H]1O	238672181	LOWIEQVCSWOMAE-QPDPGCTKSA-N	177.156	-2.072	30	10	AAEE	
C[C@H](C#N)CN1CCNC[C@H]1C(N)=O	251080412	HNOUPUARAJBVIJ-SFYZADRCSA-N	196.254	-1.095	30	10	AAEE	
N#C[C@@H](N)[C@@H](O)CCN1CCOCC1	260858374	WWMVRGPTEWNHKS-BDAKNGLRSA-N	199.254	-1.080	30	10	AAEE	
N#CCC[C@@H]1NC[C@H](O)[C@H](O)[C@@H]1O	306221746	UPBSRRPOTHKERG-HSNKUXOKSA-N	186.211	-1.655	30	10	AAEE	
N#C[C@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@H]1O	307330193	NACBCYDOPYBSOA-DVKNGEFBSA-N	174.156	-2.724	30	10	AAEE	
O=C(O)/C=C/C(=O)C(=O)CO	307742467	VEYLTPFJSJRWCT-OWOJBTEDSA-N	158.109	-1.242	30	10	AAEE	
C#CCN(C)CCNC[C@@H](O)CO	327962920	CYCAXVVMILHZJE-SECBINFHSA-N	186.255	-1.506	30	10	AAEE	
NC(=O)CNN=Cc1csnn1	379327905	NBHCTBMESZPNCP-UHFFFAOYSA-N	185.212	-1.053	30	10	AAEE	
OCC=NNCCO	382089079	KSCOLCLSUPWADP-UHFFFAOYSA-N	118.136	-1.454	30	10	AAEE	
CN1C#CN[C-]1CN(C)C1CNC1	642821133	DCMQRKNXTDCNGU-UHFFFAOYSA-N	179.247	-1.167	30	10	AAEE	
C#CCN(CC#C)[C@H](CN)C(=O)O	688568226	GDRWNNAMVBZCSX-MRVPVSSYSA-N	180.207	-1.033	30	10	AAEE	
C#CCC(=O)N[C@@H](C)[C@H](O)CO	698905500	XZLSBEUWZNYGIG-NKWVEPMBSA-N	171.196	-1.132	30	10	AAEE	
N=C(CNCC#CCO)NO	717488738	GUMOLBAWWDZQHO-UHFFFAOYSA-N	157.173	-1.472	30	10	AAEE	
C#C[C@H](CO)NC(=O)C[C@H](C)N	718141054	FLPOPBHHMUTSET-NKWVEPMBSA-N	170.212	-1.166	30	10	AAEE	
C[C@@H](N)C(=O)NC[C-]1NC#CN1C	885411766	RZNKANZJDUADAR-ZCFIWIBFSA-N	181.219	-1.607	30	10	AAEE	
CN1NNN=C1Cn1c#cnc1C#N	885535348	RIQCFOKTLFECTB-UHFFFAOYSA-N	189.182	-1.377	30	10	AAEE	
CNC[C-]1NO/C(=C2/C#CC#CN2)N1	885559229	XKXWKEYZGRTHRV-CLFYSBASSA-N	189.198	-1.444	30	10	AAEE	
O=C1CN(C2=N[C-](F)NC#C2)CCN1	885799542	JDBSOFHMIXGXKP-UHFFFAOYSA-N	195.177	-1.203	30	10	AAEE	
O[C@H]1COCC[C@@H]1NC[C-]1C#CON1	885892511	UKQYOROLAOMQCK-IUCAKERBSA-N	197.214	-1.247	30	10	AAEE	
CO[C@H]1C[C@@H]1NC(=O)C#CCN	1881091623	DBIMUIDJHCSLHW-BQBZGAKWSA-N	168.196	-1.148	30	10	AAEE	
C#CCC(=O)N1C[C@@H](O)C[C@H]1CN	1882782903	XJNUOJKMWZHWKO-YUMQZZPRSA-N	182.223	-1.070	30	10	AAEE	
C=C1CN(C[C@@H]2NC[C@H](O)[C@H]2O)C1	1883966067	YATFSMGPSSAZKZ-CIUDSAMLSA-N	184.239	-1.448	30	10	AAEE	
N[C@@H]1COC[C@@H]1NCCC#CCO	1892485305	LNNZPCBWTVNZOU-BDAKNGLRSA-N	184.239	-1.312	30	10	AAEE	
N#CNC(=N)NCCC#CCO	1892496960	IDOOAOJUYKYPLQ-UHFFFAOYSA-N	166.184	-1.033	30	10	AAEE	
C[C@@H]1CN[C@H](C(=O)NO)CN1	1923738339	VURQVOSBJFLYNA-UHNVWZDZSA-N	159.189	-1.558	30	10	AAEE	
C#CC(=O)NCC(=O)N(C)O	1923856334	QWZLLXXFEXPGIL-UHFFFAOYSA-N	156.141	-1.417	30	10	AAEE	
C#CC[C@H](O)CNC(=N)NC#N	1928558350	GQGHCSZPXMHUKV-LURJTMIESA-N	166.184	-1.034	30	10	AAEE	
C#CCONS(=O)(=O)C[C@H](C)N	1932504364	KHTLKTUDRWEKTR-LURJTMIESA-N	192.240	-1.182	30	10	AAEE	
OCC#CCN1CC[C@@H](O)[C@H](CO)C1	1934385529	OLQUAFDBDTYVST-VHSXEESVSA-N	199.250	-1.343	30	10	AAEE	
O=C(NO)C1(CO)CNC1	1953166667	CYZQKUVJWHASRH-UHFFFAOYSA-N	146.146	-1.926	30	10	AAEE	
N#CCC(=O)N[C@H]1CCNC[C@H]1CO	1957289143	DQGSXAIHWNRMSJ-YUMQZZPRSA-N	197.238	-1.013	30	10	AAEE	
C#CCN(C[C@@H](N)C(N)=O)OC	2241780512	NWDKPBUOQWAYDX-ZCFIWIBFSA-N	171.200	-1.704	30	10	AAEE	
C#CCN(OC)S(=O)(=O)CCO	2241802114	QRDCZRWYRMDZOK-UHFFFAOYSA-N	193.224	-1.195	30	10	AAEE	
C#CC(CO)(CO)NC(=O)NC1CC1	2242279746	CXLDDTXRKYJJKK-UHFFFAOYSA-N	198.222	-1.195	30	10	AAEE	
N#Cc1nccc(/C=N/N=C(N)N)n1	38865994	DAZMHRWCIAQWRQ-UUILKARUSA-N	189.182	-1.044	30	10	AAEE	
CO[C@H](CC=O)[C@@H](O)CO	39204642	VNQBHMVCQRZWSL-NTSWFWBYSA-N	148.158	-1.056	30	10	AAEE	
C=C(C(N)=O)C(=O)NO	104583900	ABQVIODHEIYLTE-UHFFFAOYSA-N	130.103	-1.467	30	10	AAEE	
C#CC[C@H](N)C(=O)NC1(CO)CC1	126534599	RJTLCVITQXPNSG-ZETCQYMHSA-N	182.223	-1.022	30	10	AAEE	
COC(=O)CC(=O)NCC=O	145001778	GPYLEJFXHRPWRZ-UHFFFAOYSA-N	159.141	-1.135	30	10	AAEE	
C[C@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO	200862399	CNWBTZYTRXYJLZ-MVIOUDGNSA-N	178.184	-2.104	30	10	AAEE	
C#C[C@@H](CC)NC(CO)(CO)CO	233889739	QKGXFUZSCFQCDS-QMMMGPOBSA-N	187.239	-1.297	30	10	AAEE	
COCCOC/C(N)=N/N	234743963	JRQAFZARFRACPK-UHFFFAOYSA-N	147.178	-1.120	30	10	AAEE	
O=C1C(O)=C(O)[C@H](O)[C@H](O)[C@@H]1O	238718441	DDFANAUSHGXALM-MGGFGJSXSA-N	176.124	-2.021	30	10	AAEE	
CS(=O)(=O)c1nnnn1CC#N	259698637	NTBLJRDEHJBKFO-UHFFFAOYSA-N	187.184	-1.400	30	10	AAEE	
O=C1CCC(C(=O)NO)=NN1	306337768	UMISODVDYSLSTQ-UHFFFAOYSA-N	157.129	-1.242	30	10	AAEE	
N#Cc1ncn(CC(=O)N2CC2)n1	306399100	MEHBNDYAVQPYGW-UHFFFAOYSA-N	177.167	-1.008	30	10	AAEE	
N#C[C@@H]1C=C[C@H](O)[C@@H](O)[C@H]1O	306552153	ARFAUENIPAXELJ-ZTYPAOSTSA-N	155.153	-1.221	30	10	AAEE	
O=[S@]1OC[C@H]2OC[C@H](O)[C@H]2O1	307648021	FXVVITKPJXVMEF-AELHIMOXSA-N	180.181	-1.260	30	10	AAEE	
N#CC(=NN)C(N)=O	379095149	MTKNWRKHPFPIHI-UHFFFAOYSA-N	112.092	-1.690	30	10	AAEE	
N#CC(=NO)C(=O)NC(N)=O	383477448	PVACLFWULIFYKF-UHFFFAOYSA-N	156.101	-1.465	30	10	AAEE	
C[C@@H](C=O)N1C[C@H](O)[C@H](O)C1	575507425	FQHSANBBGGNDGM-LYFYHCNISA-N	159.185	-1.389	30	10	AAEE	
N#CCNS(=O)(=O)CCCON	722241017	DKLVSYPQBSYGOU-UHFFFAOYSA-N	193.228	-1.290	30	10	AAEE	
CN(C)NC[C-]1NC#CN1C	885247969	BWVBSRCKMHIUIY-UHFFFAOYSA-N	153.209	-1.005	30	10	AAEE	
NC[C-]1CC(=O)N([C-]2C#CC#CN2)N1	885558129	MTXXVPGAHJYTLW-UHFFFAOYSA-N	188.190	-1.729	30	10	AAEE	
C#CCNC(=O)C1=C=NN(C)[C-]1CN	885593654	IMAIIUQZQQQBNC-UHFFFAOYSA-N	191.214	-1.317	30	10	AAEE	
C=C(C)CNC(=O)[C-]1C#CC(=O)NN1	885613904	LCFDXBAQJDXHSC-UHFFFAOYSA-N	192.198	-1.152	30	10	AAEE	
CN1C#C/C(=C2\C[C@@H](C(=O)O)ON2)N1	885743306	SEWKIPIRLJBFAL-RBSILHGTSA-N	195.178	-1.013	30	10	AAEE	
CC(C)CNC(=O)[C-]1C#CC(=O)NN1	885767591	HESFLMFLQUZNGU-UHFFFAOYSA-N	194.214	-1.072	30	10	AAEE	
N#CCN1CC(CNC(=O)C(N)=O)C1	1481642580	IZSWHEZZEZLYLM-UHFFFAOYSA-N	196.210	-1.957	30	10	AAEE	
CC(=O)N[C@@H](C)C(=O)N[C@H](C#N)CO	1624091374	RRQMRWPWHXCNBJ-CAHLUQPWSA-N	199.210	-1.488	30	10	AAEE	
C#CC(=O)N1C[C@@H]2C[C@H]1CN2C(N)=O	1876426931	FETAPMCUCJWKMC-BQBZGAKWSA-N	193.206	-1.017	30	10	AAEE	
NCC12COC(C(=O)NO)(C1)C2	1881656009	NNOCJEXHVVKVNG-UHFFFAOYSA-N	172.184	-1.000	30	10	AAEE	
C[C@H](C(=O)NCC#N)N1CC(N)C1	1882834387	MWKVAADOIPEHKG-ZCFIWIBFSA-N	182.227	-1.342	30	10	AAEE	
C=C[C@H](C)N1C[C@H](O)[C@@H](O)[C@H]1CO	1883946074	KEEHFPDHSKLCPF-KZVJFYERSA-N	187.239	-1.041	30	10	AAEE	
NCC#CCNC(=O)[C@H]1COCCO1	1884812743	LXQVWTCFEJQLMI-MRVPVSSYSA-N	198.222	-1.520	30	10	AAEE	
C#CCNC(=O)CN[C@H](C=C)C(=O)O	1887687375	NNXYYKTTWORCBW-SSDOTTSWSA-N	196.206	-1.035	30	10	AAEE	
C[C@H](N)C#CC(=O)N1CC(C(=O)O)C1	1889817756	YRIVEYAJQUIQKV-LURJTMIESA-N	196.206	-1.120	30	10	AAEE	
O=C(NCCC#CCO)C1CNC1	1892493228	MDUJRMQFPIJBIQ-UHFFFAOYSA-N	182.223	-1.292	30	10	AAEE	
C[C@@]1(C(=O)NOCC#N)COCCN1	1900365217	MTWVRAOHQMRHEW-QMMMGPOBSA-N	199.210	-1.064	30	10	AAEE	
C#C[C@H](CO)N=c1nc[nH][nH]1	1912349786	IOTXAAQHTAIKLD-RXMQYKEDSA-N	152.157	-1.367	30	10	AAEE	
NCC#CC(=O)N1CC(O)(C(N)=O)C1	1915239274	IXWJGCFHVYWZBD-UHFFFAOYSA-N	197.194	-2.993	30	10	AAEE	
O=C(NO)C(=O)N1CCNCC1	1923808916	CHSHDZYRWYYBLJ-UHFFFAOYSA-N	173.172	-2.076	30	10	AAEE	
C#CCC(=O)[C@@H](O)c1nnn(C)n1	1929222112	VNHDGZFPHNSISE-ZCFIWIBFSA-N	180.167	-1.164	30	10	AAEE	
CN(C)S(=O)(=O)NOCC#N	1930362921	BQUQZSYGFLWIKM-UHFFFAOYSA-N	179.201	-1.162	30	10	AAEE	
N#CCONC(=O)C[C@@H](O)CN	1930363150	FSQBUZJHSPQXSB-RXMQYKEDSA-N	173.172	-1.733	30	10	AAEE	
C#CCC(=O)[C@]1(O)CNCCOC1	1931911171	XCDGMYGOOOIGBS-VIFPVBQESA-N	183.207	-1.070	30	10	AAEE	
CN=C(NN)N[C@H](COC)C(N)=O	1932164018	IKADGVOMFAHYKY-SCSAIBSYSA-N	189.219	-2.475	30	10	AAEE	
N#CCNC(=O)[C@@H]1C[C@H]1N	1953154261	XNRRYPAVNNEHRW-RFZPGFLSSA-N	139.158	-1.027	30	10	AAEE	
C#CCCNC(=O)CNCCO	1953405619	FQLJQBGRSHLCSD-UHFFFAOYSA-N	170.212	-1.292	30	10	AAEE	
C#CCONC(=O)c1nn[nH]c1N	1954186007	NJBPBYFDBQYHPP-UHFFFAOYSA-N	181.155	-1.319	30	10	AAEE	
C#CCC[C@H](N)C(=O)NCC(=O)NC	1955348816	WUVRVOFOWPELEJ-ZETCQYMHSA-N	197.238	-1.411	30	10	AAEE	
N#CC1CN(C(=O)[C@H](N)CC(N)=O)C1	1956214049	ZOMIMJVVOJPCLP-ZCFIWIBFSA-N	196.210	-1.829	30	10	AAEE	
CN1CCN[C@@H](CNC(=O)CC#N)C1	1957293602	ZLOMWPSQQNWSGL-QMMMGPOBSA-N	196.254	-1.080	30	10	AAEE	
O=C[C@@H](O)[C@]1(C(=O)O)C=CCN1	2209082085	YCPMNTYTRVQCQM-VDTYLAMSSA-N	171.152	-1.471	30	10	AAEE	
C#CC1(O)CN([C@H](CN)CF)C1	2241297195	IGDKMCBTWGYITH-ZETCQYMHSA-N	172.203	-1.037	30	10	AAEE	
N[C@@H](C(=O)NO)[C@H](O)C(F)(F)F	2241349290	IPQDLAZZYCVVFG-NCGGTJAESA-N	188.105	-1.258	30	10	AAEE	
C[C@@H](O)[C@@H]1C[C@H]1N=C1NC(=O)C(=O)N1	2297131148	BMHGIYUSDUORQG-MROZADKFSA-N	197.194	-1.642	30	10	AAEE	
N[C@H](C=O)CC(=O)O	6360492	CGJJPOYORMGCGE-VKHMYHEASA-N	117.104	-1.013	30	10	AAEE	in-vitro
C#CCNC(=O)[C@H]1COC[C@H]1N	85371727	LXJAFNGWUZAZGA-NKWVEPMBSA-N	168.196	-1.291	30	10	AAEE	
C=CCNCC(=O)NCCO	86139058	WKHWWQWKZWVCRV-UHFFFAOYSA-N	158.201	-1.130	30	10	AAEE	
NOC(N)=O	95777319	IVHKZGYFKJRXBD-UHFFFAOYSA-N	76.055	-1.045	30	10	AAEE	
CO[C@@H]1O[C@@H](CO)C(=O)C(O)=C1N	103558898	PGPWSSLGKKKBAR-CLTAVNFZSA-N	189.167	-1.353	30	10	AAEE	
N[C@@H]1/C(=N/O)O[C@H](CO)[C@@H](O)[C@H]1O	106380509	JOZIRTXXPZZQOY-PUVPKZOJSA-N	192.171	-2.786	30	10	AAEE	
C[C@H](O)C(=O)OS(C)(=O)=O	148156373	AZHJUEPLWONAOE-VKHMYHEASA-N	168.170	-1.130	30	10	AAEE	
N#CCNOCC(N)=O	157243009	IPDGNNPLYNJEEB-UHFFFAOYSA-N	129.119	-1.484	30	10	AAEE	
CN/C(=N\N)NCc1cnn(C)c1	164687217	HEVBESIAFIWSFP-UHFFFAOYSA-N	182.231	-1.041	30	10	AAEE	
N[C@@H](C#CCO)CO	211796122	DCSSVOZNZRBOCI-YFKPBYRVSA-N	115.132	-1.698	30	10	AAEE	
O=C(C[N+](=O)[O-])NCCOCCO	216680843	CORYUQOQPAUMOZ-UHFFFAOYSA-N	192.171	-1.612	30	10	AAEE	
O=C[C@@H]1CCS(=O)(=O)N1	238643553	XZROSAHREFBTFF-BYPYZUCNSA-N	149.171	-1.123	30	10	AAEE	
O=CC[C@H](C=O)[C@H](O)C=O	238691752	ILMBFXWSSDOPLB-PHDIDXHHSA-N	144.126	-1.050	30	10	AAEE	
C[C@@H]1C(=O)NC(=O)N1C[C@H](N)C#N	261047108	IUZDIPIVCKLGQO-RFZPGFLSSA-N	182.183	-1.222	30	10	AAEE	
N/C(CN1C[C@@H](O)[C@@H](CO)C1)=N\O	307407743	OBCUSFVKGXMRLX-PHDIDXHHSA-N	189.215	-1.982	30	10	AAEE	
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C#C[C@@H](NN)c1ncnn1C	1925233733	ZTXAFOFDSJXPMM-RXMQYKEDSA-N	151.173	-1.047	30	10	AAEE	
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COCC#C[C@@H](O)c1nnnn1C	2209262429	ZPBCEGMYHPAGPY-ZCFIWIBFSA-N	182.183	-1.107	30	10	AAEE	
C#CC#CCNC(=O)[C@@H]1C[C@@H]1C(N)=O	2241515408	JVCQYPCZSZULNO-JGVFFNPUSA-N	190.202	-1.139	30	10	AAEE	
C[C@H](O)COCC#Cc1nnnn1C	2242467319	UARBCUQYZJUMMC-ZETCQYMHSA-N	196.210	-1.041	30	10	AAEE	
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CN1C[C@H](N/C(N)=N/N)CCC1=O	82956050	UXVYJWVWLPODNM-RXMQYKEDSA-N	185.231	-1.615	30	10	AAEE	
CCCN/C(=N/N)NCCC(N)=O	165047253	BRZNIJPGRGUDNZ-UHFFFAOYSA-N	187.247	-1.319	30	10	AAEE	
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N/N=C(\N)NCc1c[nH]nn1	306610025	KSJFJTSFDNZHSC-UHFFFAOYSA-N	155.165	-1.917	30	10	AAEE	
C#C[C@H](O)[C@H](CO)OC=O	307260245	MHEUTYSXAKNBCA-WDSKDSINSA-N	144.126	-1.486	30	10	AAEE	
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C[C-]1C#CNN=C1NCC1(O)CNC1	885687787	XTCFBKNXOXMIQN-UHFFFAOYSA-N	193.230	-1.618	30	10	AAEE	
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CN1C#CN[C-]1[C@@H](O)[C@@H]1COCCO1	885892506	SUAVXCGKKVGFRV-YUMQZZPRSA-N	197.214	-1.294	30	10	AAEE	
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C#CCN1C[C@H](O)[C@H](O)[C@@H]1C(=O)O	1883946477	WXDQYYDZKZNIHW-XVMARJQXSA-N	185.179	-1.890	30	10	AAEE	
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C#C[C@@]1(O)CCN(C(=N)NN)C1	1921769746	AXRKDSAYRBMBTQ-SSDOTTSWSA-N	168.200	-1.546	30	10	AAEE	
CCNC(=NC)NCCn1ncnn1	1924597788	IDEYSPTXEPXUSV-UHFFFAOYSA-N	197.246	-1.142	30	10	AAEE	
C#CCOCCONC(=O)CON	1930867848	CIMQONCFEHACGZ-UHFFFAOYSA-N	188.183	-1.426	30	10	AAEE	
C#CCONC(=O)[C@@H](N)CO	1931763761	SZKPFSVXVWCEFN-YFKPBYRVSA-N	158.157	-2.013	30	10	AAEE	
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C#CCN(CCO)S(N)(=O)=O	1933485222	ZXXRKPAPDAXSSY-UHFFFAOYSA-N	178.213	-1.883	30	10	AAEE	
O=C1CN(CC#CCO)C1	1953174723	UCPVYSRRWSBWFH-UHFFFAOYSA-N	139.154	-1.133	30	10	AAEE	
C#CC[C@@H](CO)NC(=O)[C@H]1C[C@H]1N	1954305364	JZFJZASYXAMLIT-BIIVOSGPSA-N	182.223	-1.166	30	10	AAEE	
C#C[C@@H]1COCCN1C[C@@H](CN)CO	2209902380	JWORAKQEZKBLPR-NXEZZACHSA-N	198.266	-1.112	30	10	AAEE	
C#CCNC(=O)CN[C@H](CN)CF	2241313775	HYTBMSIWHADINE-ZETCQYMHSA-N	187.218	-1.378	30	10	AAEE	
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C#CC(CO)(CO)NC(N)=O	2242280465	LCJYZNVBYPCGBJ-UHFFFAOYSA-N	158.157	-1.989	30	10	AAEE	
CC1=NN(C(=N)N)C(=O)/C1=N\O	16917104	VRZAGLUECCZQSH-OQFOIZHKSA-N	169.144	-1.072	30	10	AAEE	
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C[C@](O)(C=O)[C@H](O)[C@H](O)CO	113325459	OSBKZZCHLHZCDB-PBXRRBTRSA-N	164.157	-2.350	30	10	AAEE	
NC1=C(O)C(=O)C(N)=C(O)C1=O	169455014	TVDVRGGBAMKANY-UHFFFAOYSA-N	170.124	-1.405	30	10	AAEE	
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CN1CC(=O)N(C)[C@@H](C#N)C1=O	259939297	CJEHUNMIJSEXDF-YFKPBYRVSA-N	167.168	-1.191	30	10	AAEE	
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O=C1C[C@H](O)CN1CC#CCO	717489794	NBXHMXNXLKDUIP-ZETCQYMHSA-N	169.180	-1.425	30	10	AAEE	
C#CC[C@@H](O)CNC(=N)NN	717945811	UBEUQBLAVYMBIZ-RXMQYKEDSA-N	156.189	-1.642	30	10	AAEE	
CN1C#CN[C-]1C(=O)N1CCCN1	885375773	KVDBIJUOFUZTIJ-UHFFFAOYSA-N	179.203	-1.334	30	10	AAEE	
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COCC#CCNCc1nnn(C)n1	695875036	AMRFENUAGASFCH-UHFFFAOYSA-N	195.226	-1.051	30	10	AAEE	
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C[C@H](CN)C(=O)NCC#CCO	717463310	IFDFTMYCFVYEJU-SSDOTTSWSA-N	170.212	-1.307	30	10	AAEE	
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OCC1=C(N2CC[C@@H](O)C2)NC#CN1	885753114	JDQPTVCVRWDIDB-SSDOTTSWSA-N	195.222	-1.674	30	10	AAEE	
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CN1CCN(CC=O)C[C@H]1CO	250396202	QWFLSUGJTLNKMY-QMMMGPOBSA-N	172.228	-1.206	30	10	AAEE	
C=CCO[C@@H]1OC[C@H](N)[C@H](O)[C@H]1O	306175299	VEFSOVKTWCKVAP-RULNZFCNSA-N	189.211	-1.406	30	10	AAEE	
N#C[C@@H]1C[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	306603190	XCDOAAOHCIZMLC-CXNFULCWSA-N	173.168	-2.027	30	10	AAEE	
CN(CC(N)=NO)Cc1nncn1C	308509242	RHCCRZXGVSENJG-UHFFFAOYSA-N	198.230	-1.007	30	10	AAEE	
C#CCOC(=O)[C@@H]1CNC(=O)CN1	706870676	USWNVLMVPLXYOV-LURJTMIESA-N	182.179	-1.749	30	10	AAEE	
C#C[C@H](CO)NCC(=O)NCCC#N	718172738	MBKQPZWPYWEYQZ-MRVPVSSYSA-N	195.222	-1.400	30	10	AAEE	
C[C@@H](O)C1CN(C(=O)C#CCN)C1	719745237	CKOSMRDEUPCLAV-SSDOTTSWSA-N	182.223	-1.212	30	10	AAEE	
COC(=O)[C-]1C#CC(C2CNC2)=NN1	885613946	QXHZBAGBGBEUKL-UHFFFAOYSA-N	192.198	-1.127	30	10	AAEE	
CN(C)C(=O)[C-]1C#CN(CC(=O)O)N1	885841097	APSYMHXMMZPPNT-UHFFFAOYSA-N	196.186	-1.528	30	10	AAEE	
C=C(CO)C(=O)N[C@@H](C)CC(N)=O	1556636894	MYTFZQJVQPEPDM-LURJTMIESA-N	186.211	-1.085	30	10	AAEE	
O=C[C@H](O)C(=O)N=c1cc[nH][nH]1	1866089594	UCGBPFHEPPEKGK-BYPYZUCNSA-N	169.140	-1.670	30	10	AAEE	
C=CCOC(=O)[C@@H]1NC[C@H](O)[C@H]1O	1883946123	LIPCCXCLMVQVKH-RRKCRQDMSA-N	187.195	-1.591	30	10	AAEE	
N#C[C@@H]1CN([C@@H]2COC[C@H]2N)CCO1	1930140928	JQIBFODVDURUPY-IWSPIJDZSA-N	197.238	-1.063	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H]1NC[C@H]1C	1934558560	INWFBHLOPNIRSL-PRJMDXOYSA-N	182.223	-1.295	30	10	AAEE	
C[C@H]1CN[C@H](C(=O)NO)CO1	1953300191	LGGPLBHTAZBPRT-WHFBIAKZSA-N	160.173	-1.131	30	10	AAEE	
N#CCOCCN1CCNCC1=O	1954037442	VYYXPSQRHOAOJP-UHFFFAOYSA-N	183.211	-1.042	30	10	AAEE	
C[C@@H](C#N)C(=O)NCC1(N)COC1	1954222685	DFEIWXCKMCUGEW-LURJTMIESA-N	183.211	-1.010	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H]1C=CCNC1	1955430240	BDIUJYZKLMDSGI-DTWKUNHWSA-N	194.234	-1.128	30	10	AAEE	
CN(CC#CCO)C[C@H]1COCCN1	1955523375	WROHRSLUQSLFOR-JTQLQIEISA-N	198.266	-1.098	30	10	AAEE	
O=C(NCC#CCCO)c1nn[nH]n1	2209520544	QUUJJDCIKJBRKU-UHFFFAOYSA-N	195.182	-1.685	30	10	AAEE	
C#CC1(NC(=O)[C@@H](O)CN)CC1	2241866970	AECJWMMCLGMGJN-LURJTMIESA-N	168.196	-1.412	30	10	AAEE	
CNC(=O)C[C@H](C#N)NCCCO	85624679	IEGFSMIJZXIJAY-SSDOTTSWSA-N	185.227	-1.013	30	10	AAEE	
O=C[C@@H](O)CS(=O)(=O)O	96095526	GVEIZEMJOBQMCQ-GSVOUGTGSA-N	154.143	-1.566	30	10	AAEE	in-vitro
C[C@@H](CO)N(C)C(=O)C/C(N)=N/O	132562123	SLFWWALVDMYGSF-YFKPBYRVSA-N	189.215	-1.038	30	10	AAEE	
CN/C(=N/N)N[C@H](C)C(=O)NC1CC1	164768002	KHHPNJUQLYEMTI-RXMQYKEDSA-N	199.258	-1.308	30	10	AAEE	
CC(=O)N[C@H]([C@H](O)C=O)[C@@H](O)CO	213970022	HVDUNWHYMNKHNB-DSYKOEDSSA-N	191.183	-2.596	30	10	AAEE	
C#CCC(=O)N1CCNC[C@H]1C(N)=O	236256513	DSZQYTUYMJHITG-ZETCQYMHSA-N	195.222	-1.705	30	10	AAEE	
O=C[C@H]1CO[C@](C=O)(CO)O1	238691627	ZGNNMTOLOHBHJA-WDSKDSINSA-N	160.125	-1.512	30	10	AAEE	
C#CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	306418761	UNCXYCDSAKLXSI-VGRMVHKJSA-N	188.179	-1.925	30	10	AAEE	
NC(=O)C(=NNCC(=O)O)C(=O)O	308036375	WDQCGRAUIJRPFG-UHFFFAOYSA-N	189.127	-2.414	30	10	AAEE	
C#C[C@@H](O)[C@@H](O)[C@H](O)C(=C)CO	381831469	DFKSUTYATUFNCI-BWZBUEFSSA-N	172.180	-1.749	30	10	AAEE	
CCN(CCO)C(=O)C#CCN	717449513	QYDUZWQZVCXACC-UHFFFAOYSA-N	170.212	-1.211	30	10	AAEE	
O=C(O)CNCC#CCO	717476670	OIRQKVJQDCPUGX-UHFFFAOYSA-N	143.142	-1.344	30	10	AAEE	
C#C[C@H](CO)NC(=O)c1cnn[nH]1	718138875	FDXPLFSZDAWGNC-RXMQYKEDSA-N	180.167	-1.471	30	10	AAEE	
C#C[C@@H](CO)NC(=O)Cn1cccn1	718193263	LZXYSPWJDREGLQ-QMMMGPOBSA-N	193.206	-1.007	30	10	AAEE	
NC1CC(NC[C]2NC#CN2)C1	885194893	MTUPOBIDWQHEOA-UHFFFAOYSA-N	165.220	-1.334	30	10	AAEE	
O=C(O)C(F)(F)CN1C#CNN1	885354819	JZYQMWHFTSUGRI-UHFFFAOYSA-N	177.110	-1.051	30	10	AAEE	
CC[C@@](C)(N)C(=O)C1=C=[N+](C)NN1	885409437	QUQIFWPXEWOTKF-MRVPVSSYSA-N	183.235	-1.098	30	10	AAEE	
CN1C#CN[C-]1CC#CC1(O)CNC1	885577934	LVMLISBNOXEICA-UHFFFAOYSA-N	190.226	-1.343	30	10	AAEE	
N=C=C1N=C(O[C@@H]2CNOC2)C#CN1	885589491	AEZCNBSHXDJZTI-ZCFIWIBFSA-N	192.178	-1.041	30	10	AAEE	
C[C-]1C#CNN=C1N[C@@H]1COC[C@@H]1O	885756256	QRAXVDRMFGNPPZ-SFYZADRCSA-N	194.214	-1.192	30	10	AAEE	
CC(C)[C@@H](CO)NC(=O)[C@H](O)C=O	1866092426	SJIVWBUSSHGUGR-RNFRBKRXSA-N	189.211	-1.321	30	10	AAEE	
CN(CCO)C(=O)[C@H](O)C=O	1866359015	SAIIBPDBEZWAPA-RXMQYKEDSA-N	161.157	-2.003	30	10	AAEE	
CC(C)N(O)C(=O)[C@H](O)CN	1880192737	KMRNLJGERWSOPB-RXMQYKEDSA-N	162.189	-1.068	30	10	AAEE	
C=C(F)CNC[C@H](N)C(N)=O	1880292932	KRACJYFCLYAKKU-YFKPBYRVSA-N	161.180	-1.128	30	10	AAEE	
CN[C@@H]1COC[C@@H]1OCC#CCO	1881695601	XJMAURKQGRIQBT-BDAKNGLRSA-N	185.223	-1.015	30	10	AAEE	
C#CCOCC(=O)N[C@H]1CONC1=O	1887043886	VLVYDIGBJHMUMT-LURJTMIESA-N	198.178	-1.818	30	10	AAEE	
C#CC1(O)CN(C=O)C1	1917139299	ITAAMLGDYFRHHS-UHFFFAOYSA-N	125.127	-1.177	30	10	AAEE	
C=C1COC[C@H]1NC(=N)NC(=N)N	1918865781	NFKCAQCEVZIFFG-RXMQYKEDSA-N	183.215	-1.051	30	10	AAEE	
C#C[C@@H](CO)NC(=O)C1COC1	1923786688	BAGVUNKHBBWYFS-ZETCQYMHSA-N	169.180	-1.257	30	10	AAEE	
C#CCC(=O)[C@H](O)c1nnn(C)n1	1929222111	VNHDGZFPHNSISE-LURJTMIESA-N	180.167	-1.164	30	10	AAEE	
N#CCON[C@@H]1COC[C@@H]1N	1930361736	ORAPOJKYUKNFQX-NTSWFWBYSA-N	157.173	-1.243	30	10	AAEE	
C#CCOCCNCCn1cnnn1	1930876387	DRONLWVVONMDJS-UHFFFAOYSA-N	195.226	-1.088	30	10	AAEE	
CN(O)C(=O)[C@H]1CNC[C@H](O)C1	1934309051	LBVLLVLYXGJIII-PHDIDXHHSA-N	174.200	-1.196	30	10	AAEE	
NC[C@H]1COC[C@H]1OCC#CCO	1934401978	UOOZNGHOLDCBRO-DTWKUNHWSA-N	185.223	-1.028	30	10	AAEE	
O=S1(=O)C[C@@H](CS)NCCN1	1952440104	UVKXJEXTDHZRJI-RXMQYKEDSA-N	196.297	-1.193	30	10	AAEE	
N#CCNC(=O)[C@@]1(CO)CCCN1	1953954715	WXAGKSOCUYGXAF-QMMMGPOBSA-N	183.211	-1.259	30	10	AAEE	
C#CCC(=O)N[C@@H]1C[C@H](O)[C@@H](O)[C@@H]1O	1956279602	OFZWISTZCCVWRC-HSLWUYEYSA-N	199.206	-2.019	30	10	AAEE	
C#CCN(OC)C(=O)[C@H](N)[C@@H](C)O	2241803479	PNCKDLMLLFEXSE-RNFRBKRXSA-N	186.211	-1.282	30	10	AAEE	
NC(N)=NCCC[C@@H](N)CO	5975486	UFAABHKZLQFLSG-RXMQYKEDSA-N	160.221	-1.640	30	10	AAEE	
N/C(=N/O)c1nccnc1OCCO	54381917	QTCSCHFHRUGTKS-UHFFFAOYSA-N	198.182	-1.058	30	10	AAEE	
Nn1c(CS)n[nH]c1=O	59092198	WOZRRBOCVCBQEB-UHFFFAOYSA-N	146.175	-1.285	30	10	AAEE	
CNC(=O)C[C@@H](C#N)NCCO	85624668	DDBFYNRASMOSOA-LURJTMIESA-N	171.200	-1.403	30	10	AAEE	
O=C[C@H](O)CS(=O)(=O)O	96095527	GVEIZEMJOBQMCQ-VKHMYHEASA-N	154.143	-1.566	30	10	AAEE	in-vitro
CN1C(=N)/C(=N\O)C(=O)NC1=O	100061997	FXTBDNVUTFHTTK-RVAAGHQGSA-N	170.128	-1.025	30	10	AAEE	
N[C@@H]1CNOC1=O	104595492	HXFWNTOPXRFARV-UWTATZPHSA-N	102.093	-1.625	30	10	AAEE	
O=C1C=C(CO)C(=O)[C@H]2O[C@H]12	111485831	PLELZLHJHUZIGY-RNFRBKRXSA-N	154.121	-1.176	30	10	AAEE	biogenic
N#CCCNOCC(N)=O	157246514	UIPDBSGMPKLLEG-UHFFFAOYSA-N	143.146	-1.093	30	10	AAEE	
O=C1C=C(CO)[C@H](O)[C@H]2O[C@H]12	166503068	RZGZRGXCPXHJFW-RRKCRQDMSA-N	156.137	-1.384	30	10	AAEE	
O=C(/C=C(/O)C(=O)C(=O)O)CO	238689149	AZZIGYIUDNBOEZ-DAFODLJHSA-N	174.108	-1.357	30	10	AAEE	
CN1CCN[C@@H](C#N)[C@@H]1C(=O)O	259651783	JWJAXHOVKMEQLX-NTSWFWBYSA-N	169.184	-1.133	30	10	AAEE	
C=C[C@H](C(=O)O)N1CC(=O)NC(=O)C1	301052490	WHOISKTXMKOISH-RXMQYKEDSA-N	198.178	-1.416	30	10	AAEE	
O=C[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O	307510993	BYJWRSBVRKMRDN-FCAWWPLPSA-N	148.114	-2.376	30	10	AAEE	
CON=CC(=O)Nn1cn[nH]c1=N	379419664	YSEKVFXDGYMTLK-UHFFFAOYSA-N	184.159	-1.607	30	10	AAEE	
C#C[C@@]1(O)CCN(C(=O)CN)C1	575570411	YFZLMMOKBGZYLC-MRVPVSSYSA-N	168.196	-1.458	30	10	AAEE	
NCCCNC(=O)[C]1C#CNN1	642812932	BRCIXLFVLVZWFW-UHFFFAOYSA-N	167.192	-1.948	30	10	AAEE	
C1#CN(C[C@@H]2CCN2)NN1	642877865	WAGKSTFHTFLBGW-LURJTMIESA-N	138.174	-1.409	30	10	AAEE	
C#C[C@H](CO)N1CC[C@@H](N)C1=O	718161915	UFLOTPUDKKAOQM-RNFRBKRXSA-N	168.196	-1.460	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H]1CCN1	718189106	CBGRMWPETRUKJP-NKWVEPMBSA-N	168.196	-1.541	30	10	AAEE	
C[C@@H](O)C1CN(CC(=O)NCC#N)C1	719867984	HTLMZKHUPGKUBY-SSDOTTSWSA-N	197.238	-1.061	30	10	AAEE	
O=C(NC[C]1C#CNN1)[C@H]1CCN1	885199503	QIVVZDABLQEBQZ-SSDOTTSWSA-N	179.203	-1.935	30	10	AAEE	
C[C@H](NC(=O)C(=O)O)[C]1NC#CN1	885202019	GILWLZLOEUPMMH-BYPYZUCNSA-N	182.159	-1.824	30	10	AAEE	
C=CCCn1c#[n+]c(=C=N)c1=C=N	885334126	KFNSZTYHZPQWMT-UHFFFAOYSA-N	173.199	-1.696	30	10	AAEE	
CN1C#CN[C-]1CN1C[C@@H](O)[C@H](O)C1	885850174	NFOVBYDPIPJGLT-HTQZYQBOSA-N	196.230	-2.033	30	10	AAEE	
C#CCNC[C@@H](C)CNC(=O)C(N)=O	1482139420	ULMWHWSYZAYDRY-SSDOTTSWSA-N	197.238	-1.553	30	10	AAEE	
C#CC[C@@H](N)C(=O)NCC1OCCO1	1880417139	TXKAOVMNRNADAK-SSDOTTSWSA-N	198.222	-1.174	30	10	AAEE	
CC#CCCNC(=O)[C@H](O)CN	1880598249	RXUPBPKLNFWOHF-SSDOTTSWSA-N	170.212	-1.164	30	10	AAEE	
C#CCNC(=O)CN1C[C@@H](O)[C@H]1C	1882455142	ZKRLDWQOBYCGFM-HTQZYQBOSA-N	182.223	-1.199	30	10	AAEE	
C#CCC(=O)[C@@H](O)[C@@H]1CNCCO1	1883940248	DHXAJRPHABJSRT-DTWKUNHWSA-N	183.207	-1.072	30	10	AAEE	
N#CC[C@@H](O)CN1C(=O)CNC1=O	1884121564	QODYMANOTNEPKK-RXMQYKEDSA-N	183.167	-1.187	30	10	AAEE	
C#CCNC(=O)CN[C@@H](C)C(=O)NC	1887693598	JNBLWSNWGQASKE-ZETCQYMHSA-N	197.238	-1.540	30	10	AAEE	
CC#CCNCC(=O)NCCC(N)=O	1887739997	OWHSPFTZCZXTRD-UHFFFAOYSA-N	197.238	-1.409	30	10	AAEE	
C=CCNC(=O)[C@@]1(N)CCNC1	1923823825	GORXRRNRYSNREA-MRVPVSSYSA-N	169.228	-1.021	30	10	AAEE	
COCC#CCNCCn1cnnn1	1928850474	UMOUFPYYXRNLAW-UHFFFAOYSA-N	195.226	-1.088	30	10	AAEE	
C#C[C@@H](N)[C@](C)(O)c1cn(C)nn1	1929297181	ITDKQNFGDKSYKX-SVRRBLITSA-N	180.211	-1.017	30	10	AAEE	
C#CCN1C[C@@H](C(N)=O)C[C@@H](N)C1	1931173160	IXBYOYXLUPQANF-JGVFFNPUSA-N	181.239	-1.246	30	10	AAEE	
C#CCN(CCOC)C(=O)CON	1932555647	WBVVXDPKOVXYKN-UHFFFAOYSA-N	186.211	-1.015	30	10	AAEE	
C#CC(=O)[C@@H](O)[C@@H]1CNCCOC1	1934035447	CUQKBPZLGHFNFK-APPZFPTMSA-N	183.207	-1.214	30	10	AAEE	
O=C(O)[C@@H]1CNC(=O)N1CC#CCO	1934397484	XHQXJSHSKXVSGU-LURJTMIESA-N	198.178	-1.540	30	10	AAEE	
C#CCONC(=O)[C@@H](N)[C@@H](C)O	1953766638	MTRWEZIRLFOAFC-RITPCOANSA-N	172.184	-1.625	30	10	AAEE	
C=C[C@@H](C(=O)O)N(CCN)CCN	1954651942	QLXWQVXACCCNPE-ZETCQYMHSA-N	187.243	-1.155	30	10	AAEE	
NNC(=NCCCC(=O)O)NN	28245076	JXVARBBZVCDYLH-UHFFFAOYSA-N	175.192	-1.866	30	10	AAEE	
NC(N)=NOC[C@@H](N)C(=O)O	35975623	GDHISVDWZGYPJH-UWTATZPHSA-N	162.149	-2.397	30	10	AAEE	
N[C@@H](CS)C(=O)ONCC(=O)O	238602369	JYXHALNDAVCTOV-VKHMYHEASA-N	194.212	-1.624	30	10	AAEE	
C[C@@H](O)C(=O)[C@@H](C#N)S(C)(=O)=O	306492192	OXSBLYCTICXMKQ-RFZPGFLSSA-N	191.208	-1.127	30	10	AAEE	
C#CCCNC(=O)[C@H]1CNC(=O)N1	306965875	NXWSQBHJFNBIRK-ZCFIWIBFSA-N	181.195	-1.193	30	10	AAEE	
CN/C(=N/N)N1CC(=O)N[C@@H](C)C1	307145121	ISJMGJUHSBLLJW-YFKPBYRVSA-N	185.231	-1.744	30	10	AAEE	
C[C@H](CO)[C@H](O)[C@@H](O)[C@H](O)C=O	307898631	DUTMRLINCOGOOL-JWXFUTCRSA-N	178.184	-2.104	30	10	AAEE	
O=C1O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)CO	308123940	SYRKPJOVKVPPPW-QMKXCQHVSA-N	178.140	-3.013	30	10	AAEE	
CN1C[C@@H](O)C(C#N)[C@H](O)C1	710037213	XZXBJDZKARXSKX-RNFRBKRXSA-N	156.185	-1.207	30	10	AAEE	
O=C1C[C@@H](NCC#CCO)C(=O)N1	717438788	VZGCFEKYURZWDS-ZCFIWIBFSA-N	182.179	-2.013	30	10	AAEE	
C#CC[C@@H](NC(=O)C#CCN)C(=O)O	717528489	YATMBSSJOCEHKU-SSDOTTSWSA-N	194.190	-1.459	30	10	AAEE	
Cn1ncnc1CNCC#CCO	717552865	FUYNHFGFSQEXSZ-UHFFFAOYSA-N	180.211	-1.100	30	10	AAEE	
C[C@H]1NCC[C@H]1N=C1NC(=O)C(=O)N1	722131317	ZZZBHXDLZDXEFZ-RFZPGFLSSA-N	196.210	-1.661	30	10	AAEE	
O=C1N=C=C=N[C-]1NC[C-]1NC#CN1	885205475	BLUMBPYIBYHCIX-UHFFFAOYSA-N	187.162	-1.898	30	10	AAEE	
NC(=O)CNC(=O)[C-]1NC#CS1	885471137	OOTPWCJFAJTVRE-UHFFFAOYSA-N	184.200	-1.668	30	10	AAEE	
C#C[C@H](C)OC(=O)[C-]1NC#CN=C1N	885573008	HDSVGGFANSIZJI-LURJTMIESA-N	190.182	-1.038	30	10	AAEE	
CN1C#CN[C-]1C(=O)NC[C@H]1CCN1	885687430	HJYDGGRVNMLVGR-SSDOTTSWSA-N	193.230	-1.593	30	10	AAEE	
CN(CCN)C(=O)[C-]1C#CC(=O)NN1	885802797	MIZDALHPTVQPEP-UHFFFAOYSA-N	195.202	-2.427	30	10	AAEE	
OC[C@H]1C[C@H](O)CN1C[C-]1C#CON1	885892368	ANAUXIURRRACKU-BDAKNGLRSA-N	197.214	-1.558	30	10	AAEE	
C#C[C@@H](CO)N1CNNC1=O	953117338	MIIRSIQILKGYPX-YFKPBYRVSA-N	155.157	-1.532	30	10	AAEE	
C/C=C\[C@H](O)C(=O)N[C@H](C#N)CO	1334979624	KCXQSMQNZXGQFQ-SUPXCHNOSA-N	184.195	-1.076	30	10	AAEE	
O=C[C@H](O)C(=O)NCCO	1866091729	IJQSXUDFDGNBMC-BYPYZUCNSA-N	147.130	-2.345	30	10	AAEE	
O=C(NO)[C@@]1(O)CCNC[C@@H]1O	1877526900	JVDAJWQWIVJZGG-UJURSFKZSA-N	176.172	-2.423	30	10	AAEE	
C=C1C[C@@H]1CNC(=O)[C@H](O)CN	1880597852	NNDDSGZCTRMQDW-RNFRBKRXSA-N	170.212	-1.002	30	10	AAEE	
O=CCN1C[C@@H]2C[C@H](C1)[C@@H](O)[C@H]2O	1882455719	HEJISVPJGRTFJN-SPJNRGJMSA-N	185.223	-1.141	30	10	AAEE	
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NCC#CC(=O)N1CC=C[C@H](O)C1	1954835338	QCXMSRZIHHPYHH-QMMMGPOBSA-N	180.207	-1.292	30	10	AAEE	
C#CCN1C[C@H]2NC(=O)C(=O)N[C@@H]2C1	1955005180	OLXBRQFKCXKITK-RNFRBKRXSA-N	193.206	-2.082	30	10	AAEE	
C#C[C@H](CO)NC(=O)C(=O)NCC#N	1957285700	PIHMSSUFYASAME-ZCFIWIBFSA-N	195.178	-2.264	30	10	AAEE	
N#CCC(=O)N[C@H]1C[C@@](N)(C(=O)O)C1	1957290529	YVQSOZDXNNWJPI-AIDJGGAASA-N	197.194	-1.039	30	10	AAEE	
O=C1CCC2(CN(CC#CCO)C2)N1	2209947695	QRGRLCLQMZJENM-UHFFFAOYSA-N	194.234	-1.054	30	10	AAEE	
C#CCNC(=O)[C@H](N)CC(N)=O	37481852	NYVSOUIXYIUDKH-RXMQYKEDSA-N	169.184	-2.062	30	10	AAEE	
N#CCN(CC#N)C[C@H](O)CN	59107090	FECXCSNVLHAVMA-SSDOTTSWSA-N	168.200	-1.345	30	10	AAEE	
C#CC(=O)N(C)[C@@H]1CNC[C@@H]1O	77439403	XFFPGTXLMULJNE-RQJHMYQMSA-N	168.196	-1.589	30	10	AAEE	
C#CCNCC(=O)NC(CO)CO	86157530	ZRTJIMRMUMSFIJ-UHFFFAOYSA-N	186.211	-2.321	30	10	AAEE	
NO[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	102264828	KJOVFXBILSDZNO-KVTDHHQDSA-N	195.171	-3.481	30	10	AAEE	
NC(=O)[C@@H]1COCCN1CC=O	129836940	OABNDCBFVPACSL-LURJTMIESA-N	172.184	-1.629	30	10	AAEE	
C[C@H](O)[C@H](C=O)OS(=O)(=O)O	238472912	UQMSGFDQKSMBDR-IMJSIDKUSA-N	184.169	-1.246	30	10	AAEE	
N#C[C@]1(N)CCNC1=O	260909301	SKEFTIKSWKSOSS-RXMQYKEDSA-N	125.131	-1.273	30	10	AAEE	
N#C[C@@H](N)Cn1cc(N)nn1	260958217	NDLZHBRCFXTKRF-SCSAIBSYSA-N	152.161	-1.289	30	10	AAEE	
C[C@H]1C(=O)NCCN1C[C@@H](N)C#N	261101021	YHOMFHIQCDSAHS-BQBZGAKWSA-N	182.227	-1.342	30	10	AAEE	
N/C(=N\O)[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	306244497	BHMZWEFQNRGQAO-KKQCNMDGSA-N	192.171	-2.786	30	10	AAEE	
C/N=C(\NC)N[C@@H]1CONC1=O	306902608	QVKQVSBPCMTDKL-SCSAIBSYSA-N	172.188	-1.789	30	10	AAEE	
C#CC[C@H](N)C(=O)c1nnn(C)n1	306946257	MFDSAABXPCQFPG-YFKPBYRVSA-N	179.183	-1.257	30	10	AAEE	
C[C@H](N[C@H]1CONC1=O)/C(N)=N/O	307169248	XNVHEALAWIKFKJ-IMJSIDKUSA-N	188.187	-1.859	30	10	AAEE	
Cn1nncc1/C(N)=N/N	307216429	FKSWVNGWSKZRDT-UHFFFAOYSA-N	140.150	-1.606	30	10	AAEE	
N#C[C@@H]1C(=O)NC[C@H]1C(N)=O	710028991	SHYMQADIEUEEAT-IUYQGCFVSA-N	153.141	-1.643	30	10	AAEE	
C=CCCS(=O)(=O)NCC(N)=O	711064623	CWIFSDIDISOQIC-UHFFFAOYSA-N	192.240	-1.033	30	10	AAEE	
NCC#CC(=O)NCCc1nc[nH]n1	717528113	QVDWEGBLQBNFRW-UHFFFAOYSA-N	193.210	-1.575	30	10	AAEE	
C=C[C@@H](CO)NC(=O)Cn1cnnn1	717553163	YBSYQDOVIASASC-LURJTMIESA-N	197.198	-1.664	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H](O)C1CC1	854776273	CUZSHCWCKMUQOG-YUMQZZPRSA-N	183.207	-1.132	30	10	AAEE	
C[C@H](N)C(=O)NC[C]1NC#CN1	885195602	OALYNIABZZPASD-YFKPBYRVSA-N	167.192	-1.950	30	10	AAEE	
CN1NC#C[C-]1C(=O)[C@@H]1COCCN1	885754302	UERMXIGAFLOHSY-ZETCQYMHSA-N	194.214	-1.513	30	10	AAEE	
O=C(O)C1CN(C(=O)[C-]2C#CON2)C1	885799484	VQZVCFLLLUAWRC-UHFFFAOYSA-N	195.154	-1.443	30	10	AAEE	
C=C[C@H](CO)NC(=O)[C@@H](O)CN	1880591842	YWDOSLOECHVEMF-RITPCOANSA-N	174.200	-2.031	30	10	AAEE	
CO[C@H]1C[C@H]1NC(=O)C#CCN	1881091626	DBIMUIDJHCSLHW-RQJHMYQMSA-N	168.196	-1.148	30	10	AAEE	
C=C[C@H](CO)NC(=O)[C@H](CN)CO	1882801609	KDIIMCPNTPJVFT-RNFRBKRXSA-N	188.227	-1.783	30	10	AAEE	
C#CCOCC(=O)NC1(CO)CNC1	1887043141	JEIQUWXTWQWOHA-UHFFFAOYSA-N	198.222	-1.913	30	10	AAEE	
C#C[C@H](C)OC(=O)C(N)(CO)CO	1892574258	DVPACIYDELOUSF-LURJTMIESA-N	187.195	-1.767	30	10	AAEE	
N#CCN(CC#N)C1(C(=O)O)CNC1	1892914734	MYPSNMDKRLZZAV-UHFFFAOYSA-N	194.194	-1.238	30	10	AAEE	
O=CCN(CCO)C1COC1	1915505100	WRNDYNQNMIIFKM-UHFFFAOYSA-N	159.185	-1.122	30	10	AAEE	
OC[C@H]1CNC(=NCCF)N1	1923830609	DNRWHPPSHQJWMK-RXMQYKEDSA-N	161.180	-1.134	30	10	AAEE	
C#CCN(C)[C@@H]1CNC[C@H]1O	1929089948	GYRIPQPQHKTQRS-HTQZYQBOSA-N	154.213	-1.116	30	10	AAEE	
CCN=C(N=c1ncn(C)[nH]1)NN	1929099140	CKCBFJZRYFJANC-UHFFFAOYSA-N	183.219	-1.512	30	10	AAEE	
NC1[C@@H]2CN(CC#CCO)C[C@@H]12	1953640585	JIBXEEZDTUMKGR-HTQZYQBOSA-N	166.224	-1.129	30	10	AAEE	
C#CCONC(=O)[C@@]1(CO)CCCN1	1956657431	PDFFZDJBZCZYEV-VIFPVBQESA-N	198.222	-1.218	30	10	AAEE	
C#C[C@H]1COCCN1C(=O)CNOC	2209903333	UNHVDYDZBVKZEV-QMMMGPOBSA-N	198.222	-1.002	30	10	AAEE	
C#CC1CC(N)(C(=O)NC(N)=O)C1	2241445577	AZJAUNMJVIASGT-UHFFFAOYSA-N	181.195	-1.078	30	10	AAEE	
O=C1NCCN(CCS)C1=O	2297008292	GHVGFUBZVOHFQP-UHFFFAOYSA-N	174.225	-1.125	30	10	AAEE	
O=C1[C@H](CO)NCN1O	29210896	SNPBDHTVOXAUPF-VKHMYHEASA-N	132.119	-1.874	30	10	AAEE	
C#CCNCC(=O)NC[C@H](O)CO	86157601	RPIRIQDUJNRJCQ-ZETCQYMHSA-N	186.211	-2.321	30	10	AAEE	
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CF	100052557	LFIUMOHGAWHPEA-JGWLITMVSA-N	182.147	-2.402	30	10	AAEE	
C#CC[C@H](N)C(=O)N1CC(C(=O)O)C1	128995700	JVYIOUKYTVCAMT-ZETCQYMHSA-N	196.206	-1.120	30	10	AAEE	
CN1CCN(N/C(N)=N/O)CC1	150307876	JSSCJPVFRFKXQP-UHFFFAOYSA-N	173.220	-1.558	30	10	AAEE	
NC1=NC(=S)NC(=O)/C1=N\O	198708192	HWBCZNAUFQFEGY-QPIMQUGISA-N	172.169	-1.412	30	10	AAEE	
N[C@H](CCC/N=C/NNO)C(=O)O	206291445	FNAZDIOUDSAPTQ-RXMQYKEDSA-N	190.203	-1.310	30	10	AAEE	
CC#CC(=O)NC[C@H](O)C(N)=O	228505998	UBONHABMVIOWHM-YFKPBYRVSA-N	170.168	-2.028	30	10	AAEE	
CCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C=O	238225663	BFFUTVOGAAWHSQ-RRKCRQDMSA-N	176.168	-1.753	30	10	AAEE	
CC#CC(=O)NC[C@H](O)CN	307255792	ZWIOUDNGKPEFEY-ZCFIWIBFSA-N	156.185	-1.555	30	10	AAEE	
N/N=C(\N)N1CCC[S@@](=O)CC1	307589144	ZORCMRGSCBHSOO-GFCCVEGCSA-N	190.272	-1.371	30	10	AAEE	
N#C[C@H](N)[C@H](O)[C@H](O)[C@H](O)CO	307881700	KPYSOEIBJBHDPC-BGPJRJDNSA-N	176.172	-3.088	30	10	AAEE	
O=C([C-]1NC#CS1)N1CC(O)C1	642853615	BMGVXUJZDBSOLO-UHFFFAOYSA-N	183.212	-1.066	30	10	AAEE	
OCC#CCNCCn1cnnn1	711893917	PCOLSEAGAADXFT-UHFFFAOYSA-N	181.199	-1.742	30	10	AAEE	
C=C[C@H](CO)NC[C@@H](N)C(=O)O	717505958	VVDOGSDCRVMCGB-PHDIDXHHSA-N	174.200	-1.465	30	10	AAEE	
C#C[C@@H](CO)NCC(N)=O	718185289	PVFPWSKOWGEOMK-YFKPBYRVSA-N	142.158	-1.945	30	10	AAEE	
O=C(O)CNC(=O)[C]1C#CC(=O)NN1	885217045	NBEZFMACTTXIHO-UHFFFAOYSA-N	196.142	-2.643	30	10	AAEE	
CN1C#C[C-](C(=O)N(C)CCO)N1	885428501	VAKHGWYZEBUHTH-UHFFFAOYSA-N	182.203	-1.620	30	10	AAEE	
C[C@H](O)C1=N/C(=C2/NC#CN2C)NO1	885666753	NWILHBBPWVUWSZ-UNPHKUQDSA-N	194.194	-1.120	30	10	AAEE	
COC1=C([C@H]2COC[C@@H]2N)NC#CN1	885757565	XXJKSSPYHUJRQK-BQBZGAKWSA-N	195.222	-1.113	30	10	AAEE	
NC(=O)CNC(=O)[C-]1C#CC(=O)NN1	885799432	MWEGDQUTRRWHKJ-UHFFFAOYSA-N	195.158	-3.242	30	10	AAEE	
O=C[C@H](O)C(=O)NCCCO	1866091678	HLJFFSAFRABCRK-YFKPBYRVSA-N	161.157	-1.955	30	10	AAEE	
C[C@@H](N)[C@H](O)C(=O)NO	1879952032	KAHCXSOMZMMVAR-GBXIJSLDSA-N	134.135	-1.800	30	10	AAEE	
C#CCOCC(=O)NC1(CN)COC1	1887043202	JZNJLWVVMFWQJJ-UHFFFAOYSA-N	198.222	-1.520	30	10	AAEE	
C=C[C@H](O)CN[C@@H]1CC(=O)N(C)C1=O	1891342501	RCRJOLRSWVTFDG-NKWVEPMBSA-N	198.222	-1.120	30	10	AAEE	
N#CC[C@@H](O)CNCCn1ncnn1	1904020865	SHTMOKIWHPBMAE-SSDOTTSWSA-N	196.214	-1.463	30	10	AAEE	
CN(O)C(=O)CNC[C@H](O)CF	1923857878	YUVMVWIWVODHRR-RXMQYKEDSA-N	180.179	-1.246	30	10	AAEE	
CN1C[C@@H](O)[C@H](NC(=O)CC#N)C1	1928781349	QWWGIJJXFITPCX-RNFRBKRXSA-N	183.211	-1.309	30	10	AAEE	
N#CCONC(=O)[C@H]1CCC(=O)N1	1930366462	VQRJUGOXGRVVMS-RXMQYKEDSA-N	183.167	-1.164	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H]1CCNO1	1932862462	KGFXHSJKQFYKEE-BQBZGAKWSA-N	184.195	-1.610	30	10	AAEE	
CN=C(NC)N1C[C@@H]2C[C@H]1[C@@H](O)[C@H]2O	1955540985	MSFYBCODKKZJEF-DKXJUACHSA-N	199.254	-1.383	30	10	AAEE	
O=C(NCC#CCO)[C@H]1[C@H]2COC[C@H]21	1957252751	CVNRAQOOORJDDK-AYMMMOKOSA-N	195.218	-1.009	30	10	AAEE	
C#CC1(N(C)C)CN(C(=O)CON)C1	2242278920	SUENSNZDLBRUON-UHFFFAOYSA-N	197.238	-1.348	30	10	AAEE	
O=C1C(O)=CO[C@H](CO)[C@H]1O	13544073	CLDKGBMTBWSEPC-INEUFUBQSA-N	160.125	-1.293	30	10	AAEE	
C#CCNC(=O)c1cc(=O)[nH]c(O)n1	41634843	HVEPAQFQPKPPKV-UHFFFAOYSA-N	193.162	-1.162	30	10	AAEE	
NC(=O)[C@@H](S)C[C@@H](S)C(N)=O	59539601	WDQJXODOEMJVBW-WSOKHJQSSA-N	194.281	-1.056	30	10	AAEE	
C[C@@H](CN/C(N)=N\N)[S@@](C)=O	229738536	HOTFSZMJGXVUCJ-AQPAIEDISA-N	178.261	-1.469	30	10	AAEE	
C[C@H](CCN/C(N)=N\N)[S@@](C)=O	229822255	KXCDOTXCGVBOFY-DAZVOFDJSA-N	192.288	-1.079	30	10	AAEE	
CCN/C(=N\N)NCc1ncn(C)n1	233489422	BTNUJUDZAMSIKG-UHFFFAOYSA-N	197.246	-1.256	30	10	AAEE	
C#CC[C@@H](NC(=O)[C@@H](C)N)C(N)=O	238406987	HYHWLEOFAMDTEU-PHDIDXHHSA-N	183.211	-1.673	30	10	AAEE	
N#CCNC(=O)CC[C@H](N)C(=O)O	238664831	QPDGZNLDIUMURI-YFKPBYRVSA-N	185.183	-1.182	30	10	AAEE	
C[C@H]1C(=O)N(C)CCN1C[C@@H](N)C#N	261077895	QYPPIDMLLNELHQ-YUMQZZPRSA-N	196.254	-1.000	30	10	AAEE	
NC1=C/C(=N\O)C(O)=C(N)C1=O	306210300	GNQIWOUADNHYCF-YCRREMRBSA-N	169.140	-1.030	30	10	AAEE	
C#C[C@H](O)C#C[C@@H](O)C#C[C@H](O)C#C	306301130	GDHWQXWFSXWVQE-URLYPYJESA-N	188.182	-1.658	30	10	AAEE	
CC#CCN1C[C@@H](O)C[C@@H]1C(N)=O	306495734	VVXOYTTYPWIXFM-JGVFFNPUSA-N	182.223	-1.070	30	10	AAEE	
CN/C(=N/N)NCc1ccc(=O)[nH]n1	307026636	YNHSDFZKOQVMON-UHFFFAOYSA-N	196.214	-1.691	30	10	AAEE	
CCN1C[C@@H](N/C(N)=N/N)CC1=O	307224541	BLNVKFVRPGYJLE-YFKPBYRVSA-N	185.231	-1.615	30	10	AAEE	
C=CC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	308175041	ZMFLKZINFYQUJM-OSMVPFSASA-N	192.211	-2.002	30	10	AAEE	
N#C[C@@H]1C(=N)C(=NO)C(=O)NC1=O	394857282	MNQWSQFHZLQOQT-UWTATZPHSA-N	180.123	-1.367	30	10	AAEE	
CN1CCN(CC(N)=O)[C@@H](C#N)C1	606255129	JCXGYVPCZQPOOZ-ZETCQYMHSA-N	182.227	-1.389	30	10	AAEE	
NCC#CC(=O)N1CCC[C@H]1CO	717433462	UTSWNKPVFMJBHK-QMMMGPOBSA-N	182.223	-1.068	30	10	AAEE	
C#C[C@H](CO)N[C@@H]1CCNC1=O	718114138	IWRHYMVKMMINQW-RNFRBKRXSA-N	168.196	-1.541	30	10	AAEE	
CN(CCO)C1=C2C#CN[C-]2N[C]=N1	885206472	PYFZDDGVJYXTKE-UHFFFAOYSA-N	190.206	-1.316	30	10	AAEE	
C[C@H](NC(=O)[C]1C#CNN1)C(C)(C)O	885216869	ANPWFIKNUAHBIZ-LURJTMIESA-N	196.230	-1.137	30	10	AAEE	
C#CC(=O)N[C@H](C)C1=C=[N+](C)NN1	885359695	QIRHBRLMUVBVCN-ZCFIWIBFSA-O	179.203	-1.657	30	10	AAEE	
CN1C#CN[C-]1C(=O)[C@H]1COCCO1	885799768	WCCMXVOKOPMULJ-SSDOTTSWSA-N	195.198	-1.086	30	10	AAEE	
S[C@H]1NN[C@@H]2NCNN12	953125175	ZTVLHYZEBCOKFF-HRFVKAFMSA-N	147.207	-2.042	30	10	AAEE	
N#C[C@@H](CO)NC(=O)CCC(N)=O	1140743271	DYCLSPDHMBQDKL-YFKPBYRVSA-N	185.183	-1.747	30	10	AAEE	
N#C[C@H](CO)NC(=O)[C@@H](O)C1CC1	1351022901	HWRHYPVSAZUOKL-RQJHMYQMSA-N	184.195	-1.242	30	10	AAEE	
C[C@@H]1NC[C@]1(O)C=O	1879941937	HMWCOBGBOJSKQB-WHFBIAKZSA-N	115.132	-1.092	30	10	AAEE	
C=C[C@H](NS(=O)(=O)NC)C(=O)O	1880942781	HSTPWFBWYFHOPJ-BYPYZUCNSA-N	194.212	-1.321	30	10	AAEE	
C#CCN(CC(=O)O)[C@@H]1CNOC1	1882182806	OBXRKXUTDQMKDS-SSDOTTSWSA-N	184.195	-1.090	30	10	AAEE	
N#CCC(=O)N[C@H]1CNCC[C@@H]1O	1882572977	WCJFNUBYIAKUQE-BQBZGAKWSA-N	183.211	-1.261	30	10	AAEE	
C#CCN(CCO)C(=O)[C@H]1C=CCN1	1884604262	RBWWNUBFUZDSGQ-SECBINFHSA-N	194.234	-1.032	30	10	AAEE	
C=C1CC(CNC(C(N)=O)C(N)=O)C1	1885759575	NKYJDEOZMZLVSA-UHFFFAOYSA-N	197.238	-1.119	30	10	AAEE	
C#C[C@H](CO)NCC[C@@H]1CNCCO1	1892786100	UJCGOIUJTZPWTR-NXEZZACHSA-N	198.266	-1.051	30	10	AAEE	
CN=C(NC)NCC[C@H](O)CO	1923718498	UMFBHRLUXDQWJZ-LURJTMIESA-N	175.232	-1.476	30	10	AAEE	
N=c1ncn(CC(=O)NO)[nH]1	1923828783	XHSNZSGSOBIOPX-UHFFFAOYSA-N	157.133	-1.804	30	10	AAEE	
CN=C(NN)N(C)OC	1928668574	QEXIQGZNRLZKJK-UHFFFAOYSA-N	132.167	-1.071	30	10	AAEE	
C=CCOC[C@]1(O)CNC[C@H]1O	1935265479	PVSUQUYPGIHJMV-HTQZYQBOSA-N	173.212	-1.116	30	10	AAEE	
CC#CCNC(=O)C1(CO)CNC1	1954019541	PHUJYDQUYVGAHB-UHFFFAOYSA-N	182.223	-1.292	30	10	AAEE	
C#CC(=O)NC[C@H]1C[C@@H](N)[C@H](O)C1	1954100495	PRSZOASFNSYSLJ-XLPZGREQSA-N	182.223	-1.166	30	10	AAEE	
C#CC[C@H](NC(=O)[C@@H]1C[C@H]1N)C(=O)O	1955088002	HICPMRWKCGSBSV-QYNIQEEDSA-N	196.206	-1.074	30	10	AAEE	
C#C[C@H](C)N(C)C(=O)[C@H](N)CC(N)=O	1957002512	HPMFPTVUPABGHZ-NKWVEPMBSA-N	197.238	-1.331	30	10	AAEE	
C#CC#CC1CN(C(=N)NN)C1	2297005354	SAFBFALGHVCUCZ-UHFFFAOYSA-N	162.196	-1.047	30	10	AAEE	
OC[C@H]1N/C(=N/O)[C@H](O)[C@@H](O)[C@@H]1O	12501982	VBXHGXTYZGYTQG-SQOUGZDYSA-N	192.171	-3.179	30	10	AAEE	in-vivo
N#Cc1n[nH]c(=O)[nH]c1=O	39398376	BVMWROFZSRBWNR-UHFFFAOYSA-N	138.086	-1.670	30	10	AAEE	
N/C(CN1CCO[C@@H](CO)C1)=N\O	88092479	TUABLACFKCVOQE-ZCFIWIBFSA-N	189.215	-1.574	30	10	AAEE	
COC(=O)C#CC(=O)C(=O)OC	165933447	VMKCEMRDTCBFAJ-UHFFFAOYSA-N	170.120	-1.095	30	10	AAEE	
C=C1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1O	219662411	ZZGPOUNZJXAGLM-UCROKIRRSA-N	176.168	-2.026	30	10	AAEE	
CN/C(=N\N)N[C@H](C(N)=O)C(C)C	231064903	ZCPMEPCZIYKXQC-YFKPBYRVSA-N	187.247	-1.465	30	10	AAEE	
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C=C(CO)C(=O)N1CC(O)(CO)C1	854675005	RXEPQEVNVMLRTR-UHFFFAOYSA-N	187.195	-1.900	30	10	AAEE	
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C=CCNC(=O)N1CC(N)(C(N)=O)C1	1956373807	XUEYJCMALNBXGO-UHFFFAOYSA-N	198.226	-1.620	30	10	AAEE	
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CC(=O)/C(=N/N)C(N)=O	204979177	OWBNAUGPWASADC-CLTKARDFSA-N	129.119	-1.625	30	10	AAEE	
C#CCC(=O)NC[C@](C)(O)C(=O)O	235738989	AGBKQGBPQPOFDQ-QMMMGPOBSA-N	185.179	-1.039	30	10	AAEE	
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C=CCNC(=O)CNC(CN)CN	308637823	CXADXUSBMDIZKD-UHFFFAOYSA-N	186.259	-1.836	30	10	AAEE	
CC(C)(O)CNC(=O)[C-]1C#CON1	642841252	QCCALCSQKAKDHD-UHFFFAOYSA-N	183.187	-1.099	30	10	AAEE	
C#CCC[C@@H](O)CNC(=O)CON	717898612	GXUXVDNPFZLIEA-SSDOTTSWSA-N	186.211	-1.233	30	10	AAEE	
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C#CCNCCN(CC)C(=O)C(N)=O	1320832758	USPJASLVKWDGKW-UHFFFAOYSA-N	197.238	-1.457	30	10	AAEE	
N#CCNC(=O)[C@H](O)C=O	1866087622	SNNVDUNSXVCHDQ-SCSAIBSYSA-N	142.114	-1.814	30	10	AAEE	
C#C[C@H](N)COCC(N)=O	1880010671	NWGLUBQKSOCLKH-YFKPBYRVSA-N	142.158	-1.551	30	10	AAEE	
C=C[C@@H](O)[C@H]1CNCCS1(=O)=O	1881421463	LAYZEZRFFGJROJ-RNFRBKRXSA-N	191.252	-1.080	30	10	AAEE	
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CN=C(NN)N[C@H]1CCNC(=O)C1	1882707629	CLWRFSFPOMKWLX-YFKPBYRVSA-N	185.231	-1.696	30	10	AAEE	
C#CCNC(=O)CCNC(=N)NN	1882884772	OHLIOXZLIHFIRR-UHFFFAOYSA-N	183.215	-1.886	30	10	AAEE	
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C#CCN(CCO)C(=O)C=CCN	1933468409	GGFXFIJHZYOBAO-UHFFFAOYSA-N	182.223	-1.045	30	10	AAEE	
OCC#CCN1CC[C@](O)(CO)C1	1934385787	RLCXQLGJFOUNFA-SECBINFHSA-N	185.223	-1.589	30	10	AAEE	
C#CC#CCN1C[C@H](N)C1=O	1953336192	XMMIVTLLCKGNGG-ZETCQYMHSA-N	148.165	-1.208	30	10	AAEE	
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C[C@@H](O)C(=O)OS(C)(=O)=O	148156211	AZHJUEPLWONAOE-GSVOUGTGSA-N	168.170	-1.130	30	10	AAEE	
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C#C[C@@H](NN)c1c[nH]nn1	229653784	ORJDNNADBYRAFW-SCSAIBSYSA-N	137.146	-1.058	30	10	AAEE	
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CCOC[C@](O)(C=O)CN	1929812685	VQGRCOACLFXRND-ZCFIWIBFSA-N	147.174	-1.088	30	10	AAEE	
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C#CC(=O)NCC1(OC)CNC1	1953454300	GDRCOQWEFFVUNX-UHFFFAOYSA-N	168.196	-1.276	30	10	AAEE	
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Cn1ncc2c(=O)n(CC=O)nnc21	87121394	OHDCLODOOROZMP-UHFFFAOYSA-N	193.166	-1.276	30	10	AAEE	
C#CCNC(=O)[C@@H]1O[C@H]1C(=O)O	142426304	QNCVLTULCGBLFV-RFZPGFLSSA-N	169.136	-1.412	30	10	AAEE	
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N#C[C@@H]1CN(C[C@@H](O)CN)CCO1	226156351	YOFJQLWKIZVNGH-JGVFFNPUSA-N	185.227	-1.470	30	10	AAEE	
CO[C@H](CN)C(=O)NO	227384947	WGZNGKAOHXLKSQ-GSVOUGTGSA-N	134.135	-1.535	30	10	AAEE	
C#CCC(=O)N[C@H](CCO)C(=O)O	236493232	KYBTXTMNJOQCSA-ZCFIWIBFSA-N	185.179	-1.039	30	10	AAEE	
O=C[C@H](O)[C@H]1OC(=S)N=C[C@H]1O	306162838	FYYXEBJXFJLDMH-WISUUJSJSA-N	189.192	-1.338	30	10	AAEE	
O=C[C@H](O)[C@H](O)[C@H]1O[C@H]1CO	307661392	UZUWHJISNPPNQV-BXKVDMCESA-N	162.141	-2.333	30	10	AAEE	
CC1=NN(C(=N)N)C(=O)C1=NO	307878496	VRZAGLUECCZQSH-UHFFFAOYSA-N	169.144	-1.072	30	10	AAEE	
CCNC(=O)NCCNC(N)=NO	308294840	HMLNTWMRHLQCBN-UHFFFAOYSA-N	189.219	-1.401	30	10	AAEE	
ON=C1C[C@H](O)[C@H](O)[C@H](O)[C@H]1O	388502454	MWDCGLPMSADCKO-OMMKOOBNSA-N	177.156	-2.336	30	10	AAEE	
CN/C(=C/[N+](=O)[O-])NCC#CCN	687727648	RQQWFCSTZFECPQ-SREVYHEPSA-N	184.199	-1.167	30	10	AAEE	
C#CCNC(=O)CN(CCN)OC	708847653	DBIJFMAPQKANBH-UHFFFAOYSA-N	185.227	-1.442	30	10	AAEE	
CN(CC=NO)CC(=O)NC(N)=O	714621375	GBPYIVNLSAWIRL-UHFFFAOYSA-N	188.187	-1.427	30	10	AAEE	
CC[C@H](NC(=O)C#CCN)C(N)=O	717533142	UWFMAJHERQJGHX-LURJTMIESA-N	183.211	-1.671	30	10	AAEE	
O=C(NC[C-]1C#CNN1)c1c#c[nH]n1	885205709	NGSUJYOLDRIUTE-UHFFFAOYSA-N	188.170	-1.659	30	10	AAEE	
NCC1=C(N2CC[C@@H](O)C2)NC#CN1	885686060	CWKSJARNVMKWIY-SSDOTTSWSA-N	194.238	-1.708	30	10	AAEE	
CN1C#CN[C-](N(C)C2CNC2)C1=O	885687840	GFAFVQLVMYIFRW-UHFFFAOYSA-N	193.230	-1.641	30	10	AAEE	
CN1N=C=C(C(=O)[C@H]2COC[C@@H]2N)N1	885802724	CGDUXMFHOUARSG-WDSKDSINSA-N	196.210	-1.552	30	10	AAEE	
C[C@H](C(=O)N(C)C)[N+]1=C=C(CO)NN1	885895000	KZHZXGITRUWEFF-ZCFIWIBFSA-N	199.234	-1.956	30	10	AAEE	
N#CC[C@@H](O)CNCCO	1880124316	MIOZBRJJZZUELL-ZCFIWIBFSA-N	144.174	-1.157	30	10	AAEE	
C#CC(=O)N1C[C@H](O)[C@H](O)[C@@H]1CF	1884171656	FXLXEFRHCYIGGS-VMHSAVOQSA-N	187.170	-1.478	30	10	AAEE	
C#CCN(C)C1CN(C(=O)CNO)C1	1888665027	RVHBRZFXIRFGNZ-UHFFFAOYSA-N	197.238	-1.259	30	10	AAEE	
C#C[C@@H](CO)NC(=O)C#C[C@@H](C)N	1889834887	DGOHEIPKSFWEAK-SFYZADRCSA-N	180.207	-1.553	30	10	AAEE	
O=C(Cn1ccnn1)N1CC(=NO)C1	1892113572	SVFGCAASMOMTIC-UHFFFAOYSA-N	195.182	-1.050	30	10	AAEE	
OCC#CCCNC[C@@H]1CNCCO1	1892473761	BJTSVMSVHHTKOJ-SNVBAGLBSA-N	198.266	-1.050	30	10	AAEE	
C#C[C@H](C)NC(=O)[C@@H]1NC[C@@H](O)[C@@H]1O	1900288668	CUIPSZYAMFZGOZ-OSMVPFSASA-N	198.222	-2.182	30	10	AAEE	
C#CC1(O)CN([C@H](CN)C(=O)O)C1	1917136954	YEFPWTQLPHHIQN-ZCFIWIBFSA-N	184.195	-1.922	30	10	AAEE	
N#CCONC[C@H](O)CC(=O)O	1930362824	ANFGDEGBWSGDHK-RXMQYKEDSA-N	174.156	-1.133	30	10	AAEE	
N#CCONS(=O)(=O)C1CNC1	1930369504	IYQIDNNWQDECAM-UHFFFAOYSA-N	191.212	-1.667	30	10	AAEE	
N#C[C@H]1CNC[C@H]1[C@@H](O)CO	1953267458	SJRJHOMZIWDUJQ-XVMARJQXSA-N	156.185	-1.301	30	10	AAEE	
N#CC1CN(C(=O)[C@H]2C[C@H](O)CN2)C1	1956218671	TUETWJVIFUREPA-JGVFFNPUSA-N	195.222	-1.309	30	10	AAEE	
CS(=O)(=O)C/C(N)=N/N	52789333	SOTBBQZGLLSJKZ-UHFFFAOYSA-N	151.191	-1.738	30	10	AAEE	
C[C@@H](CC#N)N(CC(N)=O)CC(N)=O	61807019	IQNKJTWRPVHDMK-LURJTMIESA-N	198.226	-1.439	30	10	AAEE	
C=C1C(=O)O[C@@H](CO)[C@H]1O	64540965	RNUGQFFJSUCZFK-WHFBIAKZSA-N	144.126	-1.179	30	10	AAEE	
O=C[C@@]1(O)CCNC1	82064718	JUUCAKPRHACRED-RXMQYKEDSA-N	115.132	-1.090	30	10	AAEE	
CN[C@@H]1COC[C@@H]1C(=O)NCC#N	85380960	ZXMRZGHBLVBPHD-NKWVEPMBSA-N	183.211	-1.139	30	10	AAEE	
O=C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O	100299176	IAJILQKETJEXLJ-NRXMZTRTSA-N	194.139	-3.287	30	10	AAEE	endogenous,in-vitro
CS/C(N)=N\S(N)(=O)=O	215959875	FAGZEARHURBHAA-UHFFFAOYSA-N	169.231	-1.132	30	10	AAEE	
CC[C@H](O)CCN/C(N)=N/N	218860779	IDFYVBPSKJTHNJ-YFKPBYRVSA-N	160.221	-1.075	30	10	AAEE	
CN/C(=N\N)N[C@H]1CCN(C)C1=O	230284170	XWUKIHLVQBRRQS-YFKPBYRVSA-N	185.231	-1.744	30	10	AAEE	
CN1/C(=N\C#N)NCCS1(=O)=O	238316571	SKYLLJORKRRTEU-UHFFFAOYSA-N	188.212	-1.312	30	10	AAEE	
C[C@H](O)[C@@H](O)C(=O)/C=N/O	238471142	ILPGCIHPBDMEEL-GQPFTZMHSA-N	147.130	-1.243	30	10	AAEE	
C[C@H](O)[C@@]1(O)C=CC(=O)[C@H]1O	256351731	NEVXRVUNMDEPDG-JHYUDYDFSA-N	158.153	-1.402	30	10	AAEE	
CN1CCN(C[C@@H](N)C#N)C(=O)C1=O	261082438	SFOGRDYXPDYPCG-LURJTMIESA-N	196.210	-1.862	30	10	AAEE	
C=C1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	306769493	AIYOOBQDHHRCGH-IECVIRLLSA-N	176.168	-2.639	30	10	AAEE	
C#CCONC[C@H](N)C(=O)O	379306175	USUIKWRJVBXPDL-YFKPBYRVSA-N	158.157	-1.447	30	10	AAEE	
CC(=NN)[C@H](O)[C@H](O)[C@@H](O)CO	388384792	ZUJQARSVLIPXMG-HCWXCVPCSA-N	178.188	-2.604	30	10	AAEE	
N=C(N)C(=NO)C(=O)NO	394885575	PPDKLGLOEAMXMK-UHFFFAOYSA-N	146.106	-1.742	30	10	AAEE	
NCC#CC(=O)N[C@H](CO)C(=O)O	717471229	ALGZBCQMDPSVKQ-RXMQYKEDSA-N	186.167	-2.490	30	10	AAEE	
C#CCONS(=O)(=O)CCON	722208511	NKOSOXPSLQCHSZ-UHFFFAOYSA-N	194.212	-1.639	30	10	AAEE	
CN1C#CN[C-]1[C@@H]1COC[C@H]1O	885298781	WYOLPNNCCIKPMU-RNFRBKRXSA-N	167.188	-1.063	30	10	AAEE	
CN1NN=C=C1N1C#CNC1=C=N	885344618	AIBUMAUFHCKKIF-UHFFFAOYSA-N	174.167	-1.224	30	10	AAEE	
C[C-]1N=C([C@@H](N)CC(N)=O)C#CN1	885375781	LSUIDFKHMSUYMY-LURJTMIESA-N	179.203	-1.296	30	10	AAEE	
C#CC[C@@H](CN)OC[C@@H](O)CO	1880561888	NRBCWCPBGZHLAI-YUMQZZPRSA-N	173.212	-1.293	30	10	AAEE	
NCC#CC(=O)N[C@H]1COC[C@@H]1F	1883144131	GMAPRJWRLFCAQN-BQBZGAKWSA-N	186.186	-1.198	30	10	AAEE	
C#CC(=O)N1CC[C@](C)(O)[C@H](O)C1	1883726302	DTUJPNOOXGGGES-APPZFPTMSA-N	183.207	-1.036	30	10	AAEE	
CC(=O)NCCNC[C@@H](O)CC#N	1884124123	WQXQWBJBPOSOAZ-QMMMGPOBSA-N	185.227	-1.013	30	10	AAEE	
C#C[C@@H]1CCN1C(=O)[C@@]1(O)CCNC1	1886138678	PAECYXCCCNEEBL-PSASIEDQSA-N	194.234	-1.055	30	10	AAEE	
CS(=O)(=O)C[C@H](N)C#N	1951363169	BWQLCZRDJJJIHM-SCSAIBSYSA-N	148.187	-1.118	30	10	AAEE	
CONCC(=O)NCC#CCN(C)C	1955232295	BQTGFPLWTHBMDX-UHFFFAOYSA-N	199.254	-1.181	30	10	AAEE	
CONCC(=O)N1CCO[C@@H](C#N)C1	1955232319	BWJFNUHLNMMGKM-ZETCQYMHSA-N	199.210	-1.112	30	10	AAEE	
O=C(O)[C@H]1C[C@@H](OCC#CCO)CN1	1956425312	PUIZUVDHSCFTFW-HTQZYQBOSA-N	199.206	-1.186	30	10	AAEE	
CN[C@H](C)CNC(=O)C(=O)NCC#N	1957290150	SXFXTEIQZKIZMG-ZCFIWIBFSA-N	198.226	-1.650	30	10	AAEE	
COCC#C[C@@H](Cn1ccnn1)NN	2209734905	NZLYIPVPSVPVMS-QMMMGPOBSA-N	195.226	-1.240	30	10	AAEE	
C#CCn1nnnc1N	6854814	MJQWEPIJOSVQEI-UHFFFAOYSA-N	123.119	-1.112	30	10	AAEE	
N[C@H](C=O)[C@@H](O)C=O	34874693	HWBAZNKIRINOKC-DMTCNVIQSA-N	117.104	-1.928	30	10	AAEE	
CN1C(=O)C[C@H](N/C(N)=N/N)C1=O	116763224	ZJDRZBCZFACBAB-VKHMYHEASA-N	185.187	-2.478	30	10	AAEE	
CN1C(=O)/C(=N\O)[C@H](N)N(C)C1=O	139158023	OPTBJCNKLFJJCC-SIVUDGCMSA-N	186.171	-1.375	30	10	AAEE	
O[C@@H]1[C@H](O)O[C@H](CS)[C@H](O)[C@H]1O	141760991	OMLRWUJGVBOYQP-FDROIEKHSA-N	196.224	-2.284	30	10	AAEE	
C[C@H]1OCC[C@H]1N/C(N)=N/N	149933550	KPSCINIMFPEVIK-RFZPGFLSSA-N	158.205	-1.058	30	10	AAEE	
O=CCN1C[C@H](O)[C@@H](O)C1	223894426	DJXIUXSRXHSWFN-WDSKDSINSA-N	145.158	-1.777	30	10	AAEE	
CCC(=O)[C@H](O)[C@H](O)[C@@H](O)C=O	238232936	BFFUTVOGAAWHSQ-LYFYHCNISA-N	176.168	-1.753	30	10	AAEE	
NCCCCC(=O)N=C(N)N	238555789	ZOOHWVZNCFAIHB-UHFFFAOYSA-N	158.205	-1.085	30	10	AAEE	
N#C[C@H]1CN(c2nonc2N)CCN1	259637007	IIKVSDIUVMMLEP-YFKPBYRVSA-N	194.198	-1.046	30	10	AAEE	
N#C[C@@H](N)CN1CC(=O)NCC1=O	261092703	VVHPFCOFBUVECA-RXMQYKEDSA-N	182.183	-2.204	30	10	AAEE	
N#C[C@@H]1CNC[C@@H](C(=O)O)N1	306173477	GMDVHFRUPDMRJM-UHNVWZDZSA-N	155.157	-1.475	30	10	AAEE	
N#Cc1ncn(C[C@@H](O)C(=O)O)n1	306195072	YBPAISIJWXVGEU-SCSAIBSYSA-N	182.139	-1.405	30	10	AAEE	
CCN/C(=N\N)N[C@@H]1CONC1=O	306852782	SHULFWFRBMHVCL-SCSAIBSYSA-N	187.203	-2.155	30	10	AAEE	
C=C1C(=O)N2C[C@H](O)C[C@H]2[C@@H]1O	306931946	DUZKGMZNMOSZKA-DSYKOEDSSA-N	169.180	-1.121	30	10	AAEE	
CC(=O)O[C@H]1[C@@H](O)[C@@H](O)C[C@H]1C=O	307040543	JNZISMJNEQZCOE-DKXJUACHSA-N	188.179	-1.141	30	10	AAEE	
C=C1C[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	307399569	XFDKPKMNPWFPCL-OOJXKGFFSA-N	174.196	-1.363	30	10	AAEE	
C#CC[C@@H](N[C@H]1CCOC1=O)C(N)=O	308507651	GXJBHIUOGUAYMF-RQJHMYQMSA-N	196.206	-1.231	30	10	AAEE	
CC[N+]1=C=C(C(=O)C(C)(C)N)NN1	885409723	YEVHUXYPOVBTRU-UHFFFAOYSA-N	183.235	-1.098	30	10	AAEE	
COC1=C([C@@H](O)[C@H](C)N)NC#CN1	885428420	KUSWHOLWYLKJIH-FSPLSTOPSA-N	183.211	-1.379	30	10	AAEE	
CN1NC#C/C1=C1\C[C@@H](C(=O)O)ON1	885743253	JTADLFHFAMWTCN-RBSILHGTSA-N	195.178	-1.013	30	10	AAEE	
C[C@H](O)C1=C=[N+]([C@H]2CCNC2=O)NN1	885802746	HVVFVVVOCYGHQK-FSPLSTOPSA-O	197.218	-2.155	30	10	AAEE	
CN1N=C=C(C(=O)[C@@H]2OCC[C@@H]2N)N1	885802907	YLIVYSBGFLKWQL-YLWLKBPMSA-N	196.210	-1.410	30	10	AAEE	
C#CC(=O)NC1CN(C2COC2)C1	1143913013	UCQCPBQOQJRZOX-UHFFFAOYSA-N	180.207	-1.181	30	10	AAEE	
C[C@@H](C#N)NC(=O)C1(O)COC1	1466888429	IYLHTWQTAYHUNV-YFKPBYRVSA-N	170.168	-1.224	30	10	AAEE	
C=CCNC(=O)CC[C@H](N)C(O)O	1865959989	CDNBZHYHRFXYEM-LURJTMIESA-N	188.227	-1.293	30	10	AAEE	
C=C[C@H](N)C(=O)N(C)CC(N)=O	1880949896	GBQNSVCFZMQIBH-YFKPBYRVSA-N	171.200	-1.557	30	10	AAEE	
CN(O)C(=O)[C@]1(O)CCNC[C@@H]1O	1883676276	YISGVEULTNOWMC-FSPLSTOPSA-N	190.199	-2.081	30	10	AAEE	
C#CCNC(=O)[C@@H]1NC[C@H](O)[C@@H]1O	1883967822	SZOYCTIZIMNUJI-XVMARJQXSA-N	184.195	-2.571	30	10	AAEE	
C=C(CO)CN1C[C@H](O)C[C@H]1CO	1886211915	RHMGOTODJVFQHS-DTWKUNHWSA-N	187.239	-1.038	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@@H](O)CC)C1	1888655194	WVIVLCQPYHBJNZ-ZETCQYMHSA-N	183.207	-1.036	30	10	AAEE	
C[C@H](N)C#CCN=c1ncn(C)[nH]1	1889781594	MESDUAOCRLBVOZ-ZETCQYMHSA-N	179.227	-1.001	30	10	AAEE	
NC(CO)(CO)C(=O)NO	1892583220	DKDVUDWWLOIIBT-UHFFFAOYSA-N	150.134	-2.826	30	10	AAEE	
N#CCNC(=O)C(N)(CO)CO	1892584500	REZSILFPERNQNF-UHFFFAOYSA-N	173.172	-2.692	30	10	AAEE	
O=C1CC(C(=O)NO)=NC(=O)N1	1923806036	ODCAJFUXPLHNBQ-UHFFFAOYSA-N	171.112	-1.427	30	10	AAEE	
N#CCONC(=O)CCON	1935255035	ZWUFEHAWRWVKIL-UHFFFAOYSA-N	159.145	-1.162	30	10	AAEE	
C#CC(=O)N(C)[C@@H]1CC(=O)NC1=O	1954036460	DETFIRWIMKWBNK-RXMQYKEDSA-N	180.163	-1.507	30	10	AAEE	
C#CCC[C@@H](N)c1n[nH]c(=N)n1N	1954423261	MCCADZWDBPUXNG-RXMQYKEDSA-N	180.215	-1.182	30	10	AAEE	
N#CC1CN(C(=O)C2(N)COC2)C1	1954791982	RQQKGNOATKICGV-UHFFFAOYSA-N	181.195	-1.304	30	10	AAEE	
C=C[C@@H](CO)N=c1nc(CO)n(C)[nH]1	1957033996	OSXJTCHTMCMXLV-LURJTMIESA-N	198.226	-1.312	30	10	AAEE	
CCC#CC(=O)NC[C@@H](O)C(N)=O	2208732348	RYRLAFVTJMDRSW-ZCFIWIBFSA-N	184.195	-1.638	30	10	AAEE	
C#CC(CO)(CO)N[C@H](CN)CF	2242273755	VURUEMNXKNYNCB-ZETCQYMHSA-N	190.218	-1.771	30	10	AAEE	
C#CC(CO)(CO)NC(=O)NC	2242275314	SCKJCZIXEIGXLQ-UHFFFAOYSA-N	172.184	-1.728	30	10	AAEE	
N#CCn1nnnc1N	75520940	GIEDSOTWTSNOEJ-UHFFFAOYSA-N	124.107	-1.221	30	10	AAEE	
NNOC(=O)CCn1ncccc1=O	85497408	JMWNFWZMUPXNII-UHFFFAOYSA-N	198.182	-1.445	30	10	AAEE	
C#CC(=O)NCC(N)=O	135334111	QPWIHADQNXHXQY-UHFFFAOYSA-N	126.115	-1.779	30	10	AAEE	
OCC#CC#CC#CCO	169468242	IUGRJMLANWEUKN-UHFFFAOYSA-N	134.134	-1.019	30	10	AAEE	
O=C1O[C@H]([C@H](O)/C=N/O)[C@@H](O)[C@@H]1O	238614104	JKYNBRLJHNLHLB-YUOAYKDZSA-N	191.139	-2.546	30	10	AAEE	
N#CCNC1CS(=O)(=O)C1	260109396	PFJYXGPZDMXRIG-UHFFFAOYSA-N	160.198	-1.103	30	10	AAEE	
N#C[C@H]1[C@@H](C(=O)O)[C@H]1[C@@H](N)C(=O)O	306868854	RVMTXBZZOHIAQW-KKQCNMDGSA-N	184.151	-1.131	30	10	AAEE	
C=C[C@]1(O)[C@@H](O)OC[C@H](O)[C@@H]1O	307318748	MPUGJMDAIASMBE-ZTYPAOSTSA-N	176.168	-2.026	30	10	AAEE	
CCOC[C@@H](O)[C@@H](O)[C@@H](O)C=O	307949833	QVIVWBLZWKDMJS-XVMARJQXSA-N	178.184	-1.696	30	10	AAEE	
C/N=C\[C@H](O)[C@H](O)[C@H](O)[C@@H](C)O	307961106	LBNOHWCGIXUQES-UAPKABPGSA-N	177.200	-1.850	30	10	AAEE	
OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=NO	308127579	FQDOAQMGAIINEJ-KCDKBNATSA-N	195.171	-3.118	30	10	AAEE	
CN1C#C[C-]([C@H](N)[C-](O)O)N1	642810778	AWTDIXYTQZCWMN-YFKPBYRVSA-N	155.157	-1.509	30	10	AAEE	
CC(C)(N)C(=O)NCC#CC(=O)O	717471944	KMECYKWMHGJBFA-UHFFFAOYSA-N	184.195	-1.072	30	10	AAEE	
C=C[C@@H](CO)NC(=O)[C@@H]1CCC(=O)N1	717557335	WXQDCLJEPCJPOK-BQBZGAKWSA-N	198.222	-1.072	30	10	AAEE	
O=C(C1=C=NNN1)[C-]1C#CN[C]=C1F	885205468	CZQILHKZAOZIOY-UHFFFAOYSA-N	190.137	-1.115	30	10	AAEE	
NC[C-]1NC#CN1[C@H]1CCCNC1=O	885686121	JAYBNQCVSOKXAX-ZETCQYMHSA-N	193.230	-1.463	30	10	AAEE	
CN1NC#C[C-]1C(=O)[C@@H]1COC[C@@H]1N	885754257	QLZCMPUIQAFCAD-RQJHMYQMSA-N	194.214	-1.528	30	10	AAEE	
OC[C@H]1COCCN1C[C-]1C#CON1	885892411	DTCDIWDDDALFRN-VIFPVBQESA-N	197.214	-1.293	30	10	AAEE	
C#CCN[C@H](C)CNC(=O)C(N)=O	1714266926	AULXGMPSMQOHJS-ZCFIWIBFSA-N	183.211	-1.801	30	10	AAEE	
NCC#CC(=O)N1CC=C[C@@H]1CO	1881716241	SUQUZJTVOFVGID-MRVPVSSYSA-N	180.207	-1.292	30	10	AAEE	
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C#CCC[C@@H](N)[C@H](O)c1nnn(C)n1	1929360465	YKFJQUJCXWRMGG-RQJHMYQMSA-N	195.226	-1.016	30	10	AAEE	
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C#CCN(CC#CC)C(=O)[C@H](N)CO	1931767269	FQOIKRLWRGVDSH-SECBINFHSA-N	194.234	-1.209	30	10	AAEE	
CN=C(NC)NC[C@@H]1COC[C@H]1O	1933394012	BYWWSJOAGNKHCD-RNFRBKRXSA-N	187.243	-1.212	30	10	AAEE	
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C#CCN(C[C@H](O)CN)OC	2241781138	YNJGCYLSHKNORM-SSDOTTSWSA-N	158.201	-1.197	30	10	AAEE	
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COC[C@@H]1CNCCN1CC#CCO	1934398875	HNVXGUXTZRCGQU-JTQLQIEISA-N	198.266	-1.098	30	10	AAEE	
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N#CCS(=O)(=O)NC[C@H]1C[C@H]1N	1953593237	KFXQIVVLBMTPSO-PHDIDXHHSA-N	189.240	-1.223	30	10	AAEE	
O=C(O)Cn1cc(C(=O)NO)nn1	1954396805	PZFGXHMMEJUAEX-UHFFFAOYSA-N	186.127	-1.518	30	10	AAEE	
NC[C@@H]1C[C@@H]1C(=O)N(O)CC(=O)O	1954716912	PWVQSZPZMSEBQD-WHFBIAKZSA-N	188.183	-1.116	30	10	AAEE	
C#CCC[C@H](O)CNC(=O)CNO	1954721999	SUNPUBMCZAJDIB-ZETCQYMHSA-N	186.211	-1.144	30	10	AAEE	
CN1CCN(C[C@H](N)CO)C[C@@H]1C#N	2241795029	CYKPDZIACQFHPD-IUCAKERBSA-N	198.270	-1.554	30	10	AAEE	
C#CC(CO)(CO)N[C@@H]1CN[C@H]1C	2242288085	DHUUCXYEYNONIN-JGVFFNPUSA-N	184.239	-1.707	30	10	AAEE	
NCCC/N=C(\N)NO	12504205	HYBLXYGPQAIGPY-UHFFFAOYSA-N	132.167	-1.371	30	10	AAEE	in-vivo
OC[C@H]1O[C@@H](S)[C@@H](O)[C@H](O)[C@H]1O	22066951	JUSMHIGDXPKSID-RDQKPOQOSA-N	196.224	-2.284	30	10	AAEE	
C=CCO[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O	38350607	SQPCRAFFYUVIQE-CWKFCGSDSA-N	190.195	-1.372	30	10	AAEE	
O/N=C1\CNCCN1	104610459	XUGGUOIHDZUTHI-UHFFFAOYSA-N	115.136	-1.033	30	10	AAEE	
C#CC[C@H](N)C(=O)NCCNC(C)=O	128263219	VPOMZCNYQPXISH-QMMMGPOBSA-N	197.238	-1.411	30	10	AAEE	
CN(C)N/C(N)=N/N	148131571	AEODZKIMFLPOAQ-UHFFFAOYSA-N	117.156	-1.759	30	10	AAEE	
C#CCNC(=O)CNC1(C(=O)O)CC1	203658315	RYOYDAZACQYKIY-UHFFFAOYSA-N	196.206	-1.057	30	10	AAEE	
N#CC[C@H](O)Cc1nc(C(N)=O)no1	236162407	WBQRPVIMKLLXPY-BYPYZUCNSA-N	196.166	-1.014	30	10	AAEE	
O[C@H]1[C@H](O)[C@H](O)[C@@H](S)[C@H](O)[C@H]1O	257610431	WQWGRGFXDXMLNT-LKPKBOIGSA-N	196.224	-2.897	30	10	AAEE	
C#C[C@H](NN)c1cn(C)nn1	306195277	OLAWCJWFDKOELB-YFKPBYRVSA-N	151.173	-1.047	30	10	AAEE	
C[C@H](N/C(N)=N/N)c1nc(=O)[nH][nH]1	307019268	RYEGZSOEFXHYKF-REOHCLBHSA-N	185.191	-2.063	30	10	AAEE	
N/N=C(\N)N1C[C@H]2C[C@H]1CO2	307381579	HBBRTLDTACKXCW-CRCLSJGQSA-N	156.189	-1.352	30	10	AAEE	
C=CCNC(=O)CNCCO	307902104	OABJLGHUQUULIL-UHFFFAOYSA-N	158.201	-1.130	30	10	AAEE	
C=C[C@H](CO)NC(=O)COCCO	308197942	UYEZGJQUXIMOFS-SSDOTTSWSA-N	189.211	-1.342	30	10	AAEE	
Cn1nnc(C=Nn2nnnc2N)n1	308270240	VFKGYGCDCWQYHW-UHFFFAOYSA-N	194.162	-2.339	30	10	AAEE	
C[C@@H](CN)[C@@H](O)[C-]1C#CN(C)N1	642818888	OMZJFBMAMOELSS-POYBYMJQSA-N	168.220	-1.115	30	10	AAEE	
CN(CC(=O)O)/C(O)=C1/C#CN[N]1	642826247	TUUYVYYRRGOHEA-UHFFFAOYSA-N	182.159	-1.187	30	10	AAEE	
C[C@@H](ON)C(=O)NCC#CCO	717461347	VDJZULQUCDSLDT-ZCFIWIBFSA-N	172.184	-1.623	30	10	AAEE	
Cc1nc(CNC(=O)C#CCN)no1	717477843	CMKDMJJZZRTCCN-UHFFFAOYSA-N	194.194	-1.044	30	10	AAEE	
C=C[C@@H](CO)NC(=O)[C@H](C)N	717481236	ONEITWCEWTWQGN-WDSKDSINSA-N	158.201	-1.003	30	10	AAEE	
C=C[C@@H](CO)N[C@@H](CN)C(=O)OC	717514218	AGDVMGNPYAMLTL-BQBZGAKWSA-N	188.227	-1.377	30	10	AAEE	
C#C[C@H](CO)NCCC(=O)NC	718161907	UDGPOSJOGCCZNI-SSDOTTSWSA-N	170.212	-1.294	30	10	AAEE	
C=C(C)C[N+]1=C=C(C(N)=O)NN1	885280383	HHEBOUUQTMEOHB-UHFFFAOYSA-O	167.192	-1.363	30	10	AAEE	
N=C=C1C#C[C-](C(=O)N2CC(O)C2)O1	885589724	YWAQUFZZFGJXGP-UHFFFAOYSA-N	191.166	-1.113	30	10	AAEE	
C[C-]1C#CNN=C1N[C@@H]1CCNC1=O	885593890	XBABLLBSFHUXGC-SSDOTTSWSA-N	191.214	-1.064	30	10	AAEE	
C1#CN2CCN([C@@H]3CCNC3)C[C-]2N1	885606943	UQAMLTHWAVXCDH-SECBINFHSA-N	191.258	-1.023	30	10	AAEE	
CN1C#C/C(=C2\N=C(CON)ON2)N1	885743241	GYQUPPHXTCFJFQ-ALCCZGGFSA-N	195.182	-1.610	30	10	AAEE	
CN1C#CN[C-]1C(=O)[C@@H]1COC[C@@H]1N	885754315	UUDPONQTIWCUAF-RQJHMYQMSA-N	194.214	-1.528	30	10	AAEE	
C=C(CO)C(=O)NCCC(N)=O	1629590981	LGUZJXKOHMZEIS-UHFFFAOYSA-N	172.184	-1.474	30	10	AAEE	
N#C[C@H](CO)NC(=O)C1(C(N)=O)CC1	1636605075	KPDMIAHFGMDSAY-RXMQYKEDSA-N	197.194	-1.747	30	10	AAEE	
NCC#CC(=O)N1C[C@@H]2C[C@@H]2[C@@H]1CO	1877591987	UVXGKXPYLMIBIL-CIUDSAMLSA-N	194.234	-1.212	30	10	AAEE	
N[C@H](C(=O)NO)C1(O)CCC1	1880335822	LXRAEWDCUIJDQY-SCSAIBSYSA-N	160.173	-1.266	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H](O)[C@@H](C)N	1881808494	ZJOBWFWRDIFOSG-FSDSQADBSA-N	186.211	-2.195	30	10	AAEE	
C#C[C@H](N)COCC1(CO)COC1	1881933337	RMYZTTIGBMPRTI-QMMMGPOBSA-N	185.223	-1.028	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@@H](CC)C(N)=O	1882532531	OMFLFHXJBYWMOH-WDSKDSINSA-N	185.227	-1.120	30	10	AAEE	
O=C1N[C@@H]2CN(CC#CCO)C[C@@H]2O1	1884550428	FSQQNWOEPCBFIR-SFYZADRCSA-N	196.206	-1.225	30	10	AAEE	
N#CCNC(=O)COCC1(N)COC1	1887894565	CWWTXFOXHWTHJK-UHFFFAOYSA-N	199.210	-1.630	30	10	AAEE	
CN=c1[nH]c(C#C[C@H](C)N)nc(=N)[nH]1	1889750125	KETZEPJDBVBYCW-YFKPBYRVSA-N	192.226	-1.554	30	10	AAEE	
C[C@H](N)C#CC(=O)Nc1nn[nH]n1	1889836741	YAVQCGXHDHGTTA-BYPYZUCNSA-N	180.171	-1.511	30	10	AAEE	
N#CC[C@H](O)CN1C[C@H](O)C[C@@H]1CN	1903899857	PXDNOSHLSFWQOL-HRDYMLBCSA-N	199.254	-1.345	30	10	AAEE	
C#C[C@@H](N)[C@@]1(O)CCS(=O)(=O)C1	1929308457	ZSTVLNPUINAOQT-RNFRBKRXSA-N	189.236	-1.504	30	10	AAEE	
C#CCNCC(=O)N1C[C@@](C)(O)CO1	1930276358	BPCSWCAHVLJGGX-SECBINFHSA-N	198.222	-1.266	30	10	AAEE	
C#C[C@]1(O)CNCCOC1	1931926038	CAHDZGBTMPULCL-ZETCQYMHSA-N	141.170	-1.030	30	10	AAEE	
CCOC[C@H](N)C(=O)NO	1953152439	HKSXRVFRRKVWKL-BYPYZUCNSA-N	148.162	-1.144	30	10	AAEE	
O=CCN1C[C@@H](O)[C@@H]2COC[C@@H]21	1953461345	YNOXJUQIGBMNNA-GJMOJQLCSA-N	171.196	-1.123	30	10	AAEE	
C#CCONC(=O)[C@@H](N)C1COC1	1954529259	LMGYIKZZAWKNQL-ZETCQYMHSA-N	184.195	-1.359	30	10	AAEE	
C#CC#CCNC(=O)[C@H]1COCCN1	1957136043	DEAFOADSAFURMZ-SECBINFHSA-N	192.218	-1.272	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H](C)CO	2241228747	CSKCKRZULREXSZ-RNFRBKRXSA-N	171.196	-1.275	30	10	AAEE	
C#CC1CC(N)(C(=O)NOCCO)C1	2241464202	UUDUHMODPGVXFM-UHFFFAOYSA-N	198.222	-1.233	30	10	AAEE	
C#CCNC(=O)CN[C@H](C)C(=O)O	35388781	WYPCNZIEULQJEI-ZCFIWIBFSA-N	184.195	-1.202	30	10	AAEE	
C#CC(=O)N[C@H](CN)CO	82631608	UZWPVWNZQFHNTN-RXMQYKEDSA-N	142.158	-1.945	30	10	AAEE	
N/N=C(/N)NC[C@H](O)CO	85249720	CTOMVWUPJJGLIJ-VKHMYHEASA-N	148.166	-2.882	30	10	AAEE	
NC[C@@H](O)C=O	104588141	VVEOHAVMQFFHBK-GSVOUGTGSA-N	89.094	-1.495	30	10	AAEE	
CCN/C(=N\N)NCc1nncn1C	165120024	DEPSMXUVWDDSIS-UHFFFAOYSA-N	197.246	-1.256	30	10	AAEE	
N/N=C/N=N/C(N)=N/N	199166214	DOHVUTPLBAHEJZ-CXZPZSPTSA-N	129.127	-1.471	30	10	AAEE	
OC[C@@H]1O[C@H](C=NO)[C@@H](O)[C@H]1O	255985828	LOWIEQVCSWOMAE-MOJAZDJTSA-N	177.156	-2.072	30	10	AAEE	
C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O	255990947	NUYNQYILQHTROB-REQIZBSHSA-N	194.183	-2.990	30	10	AAEE	
CO[C@@H]1OC[C@](O)(C=O)[C@@H](O)[C@H]1O	306434819	CXKMOWVXFDKPAF-XZBKPIIZSA-N	192.167	-2.359	30	10	AAEE	
CCN/C(=N\N)NCc1nnnn1C	306672191	ACJCLEFZXDIALD-UHFFFAOYSA-N	198.234	-1.861	30	10	AAEE	
CO[C@@H]1C[C@H](O)[C@@H]([C@H](O)C=O)O1	307284338	KVJDLIJQLNFCDV-VZFHVOOUSA-N	176.168	-1.332	30	10	AAEE	
NC(=O)CN1N=N/C(=N/O)C1=O	307372033	UUNQWGDYYPINKX-XVNBXDOJSA-N	171.116	-1.531	30	10	AAEE	
COC(=O)C#C[C@@H](O)[C@H](C)O	307536746	OIKNYUSXHWRCMU-NTSWFWBYSA-N	158.153	-1.096	30	10	AAEE	
CC1=C(C(N)=O)C(=N)NC(=O)C1=NO	394857841	MXQVLIGJARUUBX-UHFFFAOYSA-N	196.166	-1.275	30	10	AAEE	
C=CC[C@H](CO)NC(=O)[C@@H]1CC(=O)N1	613490434	XMDDXVSDTCUNCS-RQJHMYQMSA-N	198.222	-1.072	30	10	AAEE	
OCCN1N=C=C2NC#CN[C-]21	642827549	OIRGADKVKQYBDB-UHFFFAOYSA-N	163.160	-1.636	30	10	AAEE	
CN1CCN(C[C@@H]2CO2)[C@H](CO)C1	699500084	NBAXTDUOCSDHFZ-DTWKUNHWSA-N	186.255	-1.007	30	10	AAEE	
C#C[C@@H](O)[C@@H](N)CCS(C)(=O)=O	702305319	WPMPGCFMYNACAY-NKWVEPMBSA-N	191.252	-1.258	30	10	AAEE	
C#C[C@H](CO)N[C@@H]1COC[C@H]1O	718160549	GSAUGBNAHRIMIF-BWZBUEFSSA-N	171.196	-1.670	30	10	AAEE	
NC[C@@H](CO)C1=C2C#CN[C-]2N=[C]N1	885206178	GCZMFCPTQFEUCB-LURJTMIESA-N	190.206	-1.630	30	10	AAEE	
C[N+]1=C=C(C#CCCO)NN1	885239468	MJNQDLWYWFGKOI-UHFFFAOYSA-N	152.177	-1.409	30	10	AAEE	
C[C@@H]1C[C@]1(O)[C-]1C#CC(=O)NN1	885280131	AMSRHLWSAAMPSZ-SVGQVSJJSA-N	165.172	-1.073	30	10	AAEE	
N#CCS(=O)(=O)N[C@H]1C[C@H](O)C1	1192994358	SSIILOPTSCCXRK-IZLXSQMJSA-N	190.224	-1.047	30	10	AAEE	
O[C@H]1[C@@H](CF)N(C[C@@H]2CO2)C[C@H]1O	1878012159	QIQXCLWDHWUEEA-XUTVFYLZSA-N	191.202	-1.239	30	10	AAEE	
O=C[C@H](O)C(=O)C1COC1	1880015998	MAWCHPXSFOPEPH-YFKPBYRVSA-N	144.126	-1.238	30	10	AAEE	
C#C[C@H](CO)N[C@@H]1CC(=O)N(C)C1	1882877159	WQOBLRLPLMXOKP-HTQZYQBOSA-N	182.223	-1.199	30	10	AAEE	
N#CCONC(=O)[C@]1(N)C[C@@H](O)C1	1883254775	BDHBEFOEDBZYQD-IAQIWYKVSA-N	185.183	-1.590	30	10	AAEE	
C#CCNC(=O)CN1CC[C@H](N)C1=O	1887686650	CSDJWNDGTYAKCV-ZETCQYMHSA-N	195.222	-1.705	30	10	AAEE	
C#C[C@H](C)OC(=O)[C@@H]1NC[C@H](O)[C@H]1O	1899671922	OHTDRPVHWDQLMU-RULNZFCNSA-N	199.206	-1.755	30	10	AAEE	
C#C[C@H](N)Cn1cnnn1	1928698766	RHDCETKWENKFSC-YFKPBYRVSA-N	137.146	-1.366	30	10	AAEE	
C#CC(=O)N[C@H](CO)CCCO	1928814704	MYIXFJIYTFGORQ-ZETCQYMHSA-N	171.196	-1.131	30	10	AAEE	
C#C[C@@H](NC)[C@@H](O)c1nnn(C)n1	1929292658	GNIDTOOARBSOKQ-PHDIDXHHSA-N	181.199	-1.535	30	10	AAEE	
C#CCOCCNC[C@](C)(O)CO	1930876796	LLKFHGLKAHYIDK-VIFPVBQESA-N	187.239	-1.031	30	10	AAEE	
C#CC[C@H](CO)N=c1[nH]c(=N)[nH]n1C	1955362500	VNKKYGOLYXVJFA-ZCFIWIBFSA-N	195.226	-1.554	30	10	AAEE	
COCC#CC(=O)CN1CC(N)C1	2209257287	AIJSUZXSJJJCEB-UHFFFAOYSA-N	182.223	-1.152	30	10	AAEE	
C#C[C@H]1COCCN1C(=O)C#CCN	2209902279	JBKNDBNXYRUZSQ-VIFPVBQESA-N	192.218	-1.191	30	10	AAEE	
C#CC1CC(N)(C(=O)NCC(=O)O)C1	2241445854	FGBGQJYNGUUHRA-UHFFFAOYSA-N	196.206	-1.072	30	10	AAEE	
C#CCN(OC)C(=O)[C@@H](N)CCO	2241793703	USBBKLUZQURDDS-ZETCQYMHSA-N	186.211	-1.281	30	10	AAEE	
C#CC(CO)(CO)NC[C@H](C)OC	2242287225	PREKLNJVMNGBRL-QMMMGPOBSA-N	187.239	-1.033	30	10	AAEE	
C#C[C@@]1(OCC(=O)O)COC[C@@H]1N	2242316386	VQGBMUGNFYJDJR-POYBYMJQSA-N	185.179	-1.183	30	10	AAEE	
N[C@H]1CCN(CC=O)C1=O	104583895	KOTBLQZAYCMNHL-YFKPBYRVSA-N	142.158	-1.255	30	10	AAEE	
C#C[C@H](NN)[C@@H]1COCCO1	158067996	PFJMCRQCMNAJOD-BQBZGAKWSA-N	156.185	-1.133	30	10	AAEE	
C[C@@H](NC(N)=O)C(=O)NO	218875246	OJKOOCXQSWQZJZ-UWTATZPHSA-N	147.134	-1.451	30	10	AAEE	
O=C[C@](O)(CO)C[C@H](O)CO	220549589	XVJIFPWLWRLDAB-WDSKDSINSA-N	164.157	-2.348	30	10	AAEE	
C[C@@H](C#N)N1CC(=O)NC[C@@H]1C(=O)O	230925124	CRHGNGJTYCWLRH-NTSWFWBYSA-N	197.194	-1.217	30	10	AAEE	
C#C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O	307378892	CZNHMTJHTGBOTL-TYDWOXHJSA-N	174.152	-2.581	30	10	AAEE	
CN(O)C(=O)[C@]1(N)CCOC1	307680728	VCVNPMKZBMVUIZ-LURJTMIESA-N	160.173	-1.048	30	10	AAEE	
C=C(C)CN(CC(N)=O)CC(N)=O	308261038	MOKHYLLXVIGVTR-UHFFFAOYSA-N	185.227	-1.165	30	10	AAEE	
N[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)C=O	379329958	KLXQAXYSOJNJRI-DPYQTVNSSA-N	179.172	-3.412	30	10	AAEE	
O=C(N[C@H]1CCCNC1)[C]1C#CNN1	642812191	VOBNMPALFYLFGC-ZETCQYMHSA-N	193.230	-1.545	30	10	AAEE	
C1#CN(CC[C@@H]2CNCCO2)NN1	642842411	IWLMFTNZURTPGG-MRVPVSSYSA-N	182.227	-1.392	30	10	AAEE	
O=C[C@@H](O)[C@@H]1CCS(=O)(=O)C1	716083084	OSKSUGIAKFBJDW-PHDIDXHHSA-N	178.209	-1.019	30	10	AAEE	
O=C(NCC#CCO)[C@H]1CNCCO1	717563376	PWBZHQXBUZKGGX-MRVPVSSYSA-N	198.222	-1.913	30	10	AAEE	
C#CC[C@@H](O)CNC[C@@H](O)CO	717865180	BIIODZJARBIBGO-HTQZYQBOSA-N	173.212	-1.687	30	10	AAEE	
C#C[C@@H](CO)N[C@@H](CN)C(=O)O	718163674	IBYGQDOLHPZGCI-WDSKDSINSA-N	172.184	-2.018	30	10	AAEE	
Cn1nnc([C@@H](C=O)OCCO)n1	829287490	QQPOEUDNEIFCSW-RXMQYKEDSA-N	186.171	-1.541	30	10	AAEE	
O[C@@H]1COCCN(C[C]2C#CNN2)C1	885216933	QVNLBYGVKOQCFK-VIFPVBQESA-N	196.230	-1.720	30	10	AAEE	
CNCC1=NO/C(=C2/C#CN(C)N2)N1	885615479	VKVQTDOGIIEALU-VURMDHGXSA-N	193.210	-1.281	30	10	AAEE	
NCC1=N[C-](N2CCOCC2)NC#C1	885686169	NAFYLUARIDGUHD-UHFFFAOYSA-N	193.230	-1.271	30	10	AAEE	
CN1C[C@@H](C(=O)O)N(CC#N)CC1=O	885841277	KKNXCEFSWHKDIE-LURJTMIESA-N	197.194	-1.263	30	10	AAEE	
N#Cc1ncn(C2(C(=O)O)COC2)n1	953069941	ZRBOWVWHQYBWQM-UHFFFAOYSA-N	194.150	-1.040	30	10	AAEE	
O=C[C@@H](O)C(=O)NC[C@H]1CCCO1	1866087584	RDCFVPWKPWYZNQ-RNFRBKRXSA-N	187.195	-1.159	30	10	AAEE	
C#CCCOC(=O)[C@@H]1NC[C@@H](O)[C@H]1O	1877825519	MPZFFYUMBGKGTK-BWZBUEFSSA-N	199.206	-1.754	30	10	AAEE	
CN=C(NC)NC1([C@H](O)CO)CC1	1882988003	CHOVMVBOSIMOJG-ZCFIWIBFSA-N	187.243	-1.333	30	10	AAEE	
C=C[C@@H](O)COC1(C(N)=O)CNC1	1883331321	CYKDBABPUXUZDG-ZCFIWIBFSA-N	186.211	-1.623	30	10	AAEE	
N#CC[C@H](O)CN1OC[C@@H](N)C1=O	1884112279	QEPMUQLPBJVBHA-NTSWFWBYSA-N	185.183	-1.638	30	10	AAEE	
N#CCN(CC#N)C(=O)[C@@H](O)CCN	1886211113	ZMEBURMZXFSISH-ZETCQYMHSA-N	196.210	-1.428	30	10	AAEE	
C#CCNC(=O)CNC(=O)[C@@H](C)NC	1887692651	BDTAGGCCFUGVHJ-SSDOTTSWSA-N	197.238	-1.540	30	10	AAEE	
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C#CCNC(=O)C(=O)C(=O)O	306437053	DUZRYHKGWQECHA-UHFFFAOYSA-N	155.109	-1.611	30	10	AAEE	
NC(=O)CN/N=C1\C=C(O)CN1	306579800	XUEOTXBEVRIOEM-UHFFFAOYSA-N	170.172	-1.580	30	10	AAEE	
N#C[C@@H]1[C@H](O)[C@@H](O)[C@H](O)CN1N=O	307195287	RGEJWJKKVFTUKW-ZXXMMSQZSA-N	187.155	-2.042	30	10	AAEE	
CC#CCN[C@@H](CN)c1nnn(C)n1	696723818	GWSXWHDBSAVSSF-ZETCQYMHSA-N	194.242	-1.177	30	10	AAEE	
N#CCNC(=O)C(=O)NC1CSC1	702317605	CFVYNWQJJZXIRT-UHFFFAOYSA-N	199.235	-1.142	30	10	AAEE	
C#C[C@H](CO)NC=O	718132724	BQDHCHHQCRXZBG-RXMQYKEDSA-N	113.116	-1.274	30	10	AAEE	
NC[C]1C#CNC(=O)N1	885193006	UZPMQPRTHOQCPK-UHFFFAOYSA-N	124.123	-1.249	30	10	AAEE	
NN[C@H]([C]1NC#CN1)C1=COCC1	885199494	OOEUNSYKOADYHD-ZETCQYMHSA-N	179.203	-1.277	30	10	AAEE	
N[C@@H]1CC[C@@H](NC(=O)[C]2C#CNN2)C1	885211127	SXTIXVIGWAVDMS-RNFRBKRXSA-N	193.230	-1.417	30	10	AAEE	
O=C1CC[C@@H](NC[C]2C#CNN2)CN1	885211174	WSNVXCYLOCQRIF-SSDOTTSWSA-N	193.230	-1.545	30	10	AAEE	
C[C@@H](O)[C@H](O)[C-]1C#CN(C)N1	885255533	OFEJBLOKSJHDHY-VDTYLAMSSA-N	155.177	-1.329	30	10	AAEE	
CC1=C(CNC2CNC2)NC#CN1	885363590	BBKCGMVINZEGNJ-UHFFFAOYSA-N	178.239	-1.110	30	10	AAEE	
C#CCNC(=O)CN1OC#C[C-]1O	885375212	NCMRJDAOGHKRIW-UHFFFAOYSA-N	179.155	-1.194	30	10	AAEE	
COC1=N[C-](O[C@H]2CNOC2)NC#C1	885841415	XPBCPSSSDMVKFJ-LURJTMIESA-N	196.186	-1.038	30	10	AAEE	
N#C[C@@H](CO)NC(=O)Cc1cnc[nH]1	1569054905	FJWDMOMBSZVKLV-ZETCQYMHSA-N	194.194	-1.047	30	10	AAEE	
CC[C@H](C#N)C(=O)N[C@@H](CN)CO	1876257364	UYGFVRSNCYAOBM-RQJHMYQMSA-N	185.227	-1.028	30	10	AAEE	
C=C[C@H](O)CNN	1879934037	NBPKDBWWLNBDCW-BYPYZUCNSA-N	102.137	-1.003	30	10	AAEE	
Cn1cnc(C(N)=NN)n1	1880075038	KWUHNLFOGNJTIS-UHFFFAOYSA-N	140.150	-1.606	30	10	AAEE	
C#CCOCCNC(=O)C1CNC1	1882965906	KIACRZXJSCMHSV-UHFFFAOYSA-N	182.223	-1.028	30	10	AAEE	
C=C[C@@H](N)C(=O)N1CCNC(=O)CC1	1886067841	VDNDYEHBJVXFFG-SSDOTTSWSA-N	197.238	-1.152	30	10	AAEE	
C[C@H](C#CC(=O)O)NC(=O)[C@@H]1C[C@H]1N	1889750200	KYQLBOZVDZPSQW-FSDSQADBSA-N	196.206	-1.074	30	10	AAEE	
C#CC[C@@H](CO)NC(=O)[C@@H](N)CO	1931764026	XUDLWBFXQDOSAN-BQBZGAKWSA-N	186.211	-2.194	30	10	AAEE	
O=C1CC[C@@H](NCC#CCO)C(=O)N1	1934405498	WHLSVAHUAIGTFR-SSDOTTSWSA-N	196.206	-1.623	30	10	AAEE	
C[C@H]1CN(C(=O)C#CCN)[C@H]1C(=O)O	1934605913	LYLIYXVVIKBIEY-POYBYMJQSA-N	196.206	-1.120	30	10	AAEE	
O=CCN1C[C@H]2C[C@H]1[C@@H](O)[C@@H]2O	1953513462	TVCWVAQOONNFPB-ULAWRXDQSA-N	171.196	-1.389	30	10	AAEE	
CC#CCNC(=O)CN1CC(N)C1	1953973751	LUEYUGQSMQMDBS-UHFFFAOYSA-N	181.239	-1.231	30	10	AAEE	
C#CC#CCN[C@@H]1CN(C)C[C@H]1O	1954159661	KEADDLGUNKGDEP-NXEZZACHSA-N	178.235	-1.113	30	10	AAEE	
C#CC1(O)CN(CC[C@H](N)CO)C1	1954418028	LLTFPCFDAAJMMR-QMMMGPOBSA-N	184.239	-1.624	30	10	AAEE	
N#CCNC(=O)C(=O)NC[C@H]1C[C@H]1N	1957301758	OIHNANYERASEED-PHDIDXHHSA-N	196.210	-1.910	30	10	AAEE	
N#CCN1C[C@@H]2OC[C@@H](CO)O[C@@H]2C1	2241298848	YAZAHJWCDYELOT-HRDYMLBCSA-N	198.222	-1.030	30	10	AAEE	
N/N=C/[C@@H](O)[C@H](O)[C@H](O)CO	34277126	DDYSEMXAEFWYGX-FUUDYNNYSA-N	164.161	-2.994	30	10	AAEE	
CC#CCNC(=O)[C@@H](N)CC(=O)O	167909954	RXJXMHTWJMJRKH-LURJTMIESA-N	184.195	-1.072	30	10	AAEE	
C=CCNC(=O)[C@H]1CC(=O)NN1	170233393	FYQVSURIJVIPGK-RXMQYKEDSA-N	169.184	-1.318	30	10	AAEE	
C[C@H](O)[C@@](O)(C=O)[C@H](O)C=O	196387382	NMHIUKCEPXGTRP-JKUQZMGJSA-N	162.141	-2.143	30	10	AAEE	
CC(C)(CC(N)=O)N/C(N)=N/N	227070652	OGHVUARJNZJIDQ-UHFFFAOYSA-N	173.220	-1.582	30	10	AAEE	
N#C[C@@](N)(CO)C(N)=O	260595669	QOSRGKZTIMQGJJ-SCSAIBSYSA-N	129.119	-2.315	30	10	AAEE	
N#C[C@H](N)CCN1CCNC(=O)C1	260959136	NHGSYFBUDKMZJP-SSDOTTSWSA-N	182.227	-1.341	30	10	AAEE	
CN1CC(N/C(N)=N/N)C1	306475157	WUGANZMVPYMISQ-UHFFFAOYSA-N	143.194	-1.922	30	10	AAEE	
C#CC[C@@H](N)C(=O)N[C@@H]1COC[C@H]1O	306503580	WOROBLJALUFCKY-BWZBUEFSSA-N	198.222	-1.787	30	10	AAEE	
C[C@H](O)[C@@H](O)[C@H](O)C(O)(O)C=O	307904704	OBMZCXZLLMWTAD-LMVFSUKVSA-N	180.156	-3.031	30	10	AAEE	
C#CCN(CC(=O)O)[C@@H]1COC[C@H]1O	308571271	FBXXMYUEBKXLMO-HTQZYQBOSA-N	199.206	-1.234	30	10	AAEE	
C#CCONCc1nnn(C)n1	394253254	FHULOUTYKXMGGX-UHFFFAOYSA-N	167.172	-1.136	30	10	AAEE	
NCC1CN(C[C-]2C#CON2)C1	642870310	DUAKCZHOAWGQFY-UHFFFAOYSA-N	166.204	-1.095	30	10	AAEE	
N#Cc1nnn(Cc2nn[nH]n2)c1N	713489301	TUBPHBCHRPJYLC-UHFFFAOYSA-N	191.158	-1.707	30	10	AAEE	
NCC#CC(=O)N[C@@H]1COC[C@@H]1O	717524641	HBSRMHYPXJOSGW-RQJHMYQMSA-N	184.195	-2.176	30	10	AAEE	
C#C[C@@H](C)NS(=O)(=O)CCON	722207689	IBQQHXVQIFZEQC-ZCFIWIBFSA-N	192.240	-1.182	30	10	AAEE	
NC1=C(NC2(CO)CC2)C#CN[C]1O	885213017	AOXHBQUKJMSONE-UHFFFAOYSA-N	194.214	-1.303	30	10	AAEE	
CC(=O)C1=C=[N+]([C@@H](C)CO)NN1	885308473	MKJLNYWYCPHUJE-YFKPBYRVSA-N	170.192	-1.455	30	10	AAEE	
CN1NC#C/C1=C1\C[C@H](C(=O)O)ON1	885743252	JTADLFHFAMWTCN-KXTMECRCSA-N	195.178	-1.013	30	10	AAEE	
CN1C#CN[C-]1CN[C@@H]1COC[C@@H]1O	885850543	YPDJTKGCQOLOSU-SFYZADRCSA-N	196.230	-1.721	30	10	AAEE	
S[C@@H]1NN[C@@H]2NCNN21	953125177	ZTVLHYZEBCOKFF-STHAYSLISA-N	147.207	-2.042	30	10	AAEE	
C=C(CO)C(=O)N(C)[C@@H]1CCNC1=O	1446294303	MOBRVFJSIJZSMY-SSDOTTSWSA-N	198.222	-1.118	30	10	AAEE	
C#CC(=O)NC1(CO)COC1	1880338663	GVXSTHHXKOXORC-UHFFFAOYSA-N	155.153	-1.503	30	10	AAEE	
N#CCS(=O)(=O)C[C@@H](N)C(=O)O	1881295369	KUDZLSLHZDLWOI-SCSAIBSYSA-N	192.196	-1.663	30	10	AAEE	
CN=C(NN)N1[C@H]2C[C@@H]1CN(C)C2	1882777382	DMZJOMMEMPLXJP-KNVOCYPGSA-N	183.259	-1.176	30	10	AAEE	
C#CC1(O)CN(C(=O)C[C@@H](C)O)C1	1883272777	ZZEPFCGJLUIXFA-SSDOTTSWSA-N	183.207	-1.036	30	10	AAEE	
C#CCNC(=O)CO[C@H](CN)C(N)=O	1884353769	ZZBQIRPGXKWVSA-ZCFIWIBFSA-N	199.210	-2.435	30	10	AAEE	
C[C@@H]1C[C@@]1(NC(=O)C#CCN)C(=O)O	1885163352	HQKSTTBMRBKUSH-MUWHJKNJSA-N	196.206	-1.072	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@@H]1CCC(=O)NC1	1886067387	BIJSRIZKLDSZMH-RNFRBKRXSA-N	197.238	-1.106	30	10	AAEE	
C#CC(=O)NC1(C(=O)O)CCNCC1	1893556472	SVFSZOXTZCXXCS-UHFFFAOYSA-N	196.206	-1.057	30	10	AAEE	
CO[C@H]1CN(C[C@H](O)CC#N)C[C@H]1N	1903922215	NREKWIITRILTFF-HLTSFMKQSA-N	199.254	-1.081	30	10	AAEE	
OCC1(CO)CN(C[C@@H]2CO2)C1	1914991218	IQHAXZMRCZZWMA-SSDOTTSWSA-N	173.212	-1.328	30	10	AAEE	
CCNC(=NC)N[C@@H](C)[C@@H](O)CO	1924582811	BDMWFJMTCNGXBW-BQBZGAKWSA-N	189.259	-1.087	30	10	AAEE	
N#CCCS(=O)(=O)NN	1926462191	SHHYQDSYKCEZFA-UHFFFAOYSA-N	149.175	-1.307	30	10	AAEE	
CC#CC(=O)N[C@H]1COC[C@@H]1N	1930403293	MYDPYAWAUUUWAF-BQBZGAKWSA-N	168.196	-1.148	30	10	AAEE	
C[C@H]1NCCN(CC#CCO)C1=O	1934386300	XCWLGIQDPNFPFL-MRVPVSSYSA-N	182.223	-1.198	30	10	AAEE	
O=C1CC[C@H](O)CN1CC#CCO	1934389571	OPOXGZHHZFOREF-QMMMGPOBSA-N	183.207	-1.035	30	10	AAEE	
C#C[C@H](N)[C@](C)(O)CS(C)(=O)=O	1953672384	JBYIKMPUPVDAKI-NKWVEPMBSA-N	191.252	-1.258	30	10	AAEE	
C#CCC[C@H](N)C(=O)NCCC(N)=O	1955347189	CAWLOCAMQKIEQE-ZETCQYMHSA-N	197.238	-1.281	30	10	AAEE	
C#CCC[C@@H](N)[C@H](O)c1nnnn1C	1955350005	OVBPOAUVFSGXJU-RQJHMYQMSA-N	195.226	-1.016	30	10	AAEE	
NC[C@@H]1C[C@H]1CN=C1NC(=O)C(=O)N1	1957210820	QZQTXWYGXOMWLI-WHFBIAKZSA-N	196.210	-1.817	30	10	AAEE	
N=C(N)NCC#CCCO	2208923276	RYLXZQIJKGLFKB-UHFFFAOYSA-N	141.174	-1.145	30	10	AAEE	
C#CCCC(=O)NC(C#C)(CO)CO	2242273548	SUOQVVMNJDQPND-UHFFFAOYSA-N	195.218	-1.127	30	10	AAEE	
N#CCNC(=O)CN[C@@H]1COC(=O)C1	2242585833	AZRULPHHISIOEA-LURJTMIESA-N	197.194	-1.469	30	10	AAEE	
OC[C@@H]1O[C@@H]1C#CC#C[C@@H]1O[C@@H]1CO	18009324	BQWDCZPSFPXRCB-FIRGSJFUSA-N	194.186	-1.487	30	10	AAEE	endogenous,in-man
OC[C@@H]1O/C(=N\O)[C@H](O)[C@@H](O)[C@@H]1O	26162635	PJCCUACQELNHMX-KWZFSXKASA-N	193.155	-2.752	30	10	AAEE	
OC[C@H]1C[C@H]2O[C@H]2[C@@H](O)[C@@H]1O	36458741	CQDNTUVVKVNNOI-BNWJMWRWSA-N	160.169	-1.512	30	10	AAEE	
NCC(=O)ON1CCC[C@H]1C(=O)O	59968269	QCTFOJYSIIVVQN-YFKPBYRVSA-N	188.183	-1.048	30	10	AAEE	
N#CCNC(=O)CN1CC(=O)NC1=O	70064648	SEDXTMQDCQONQP-UHFFFAOYSA-N	196.166	-1.822	30	10	AAEE	
O=C(NO)[C@H]1CCS(=O)(=O)C1	70233796	CFRSYOQQTNBFJT-BYPYZUCNSA-N	179.197	-1.074	30	10	AAEE	
C#CCCNC(=O)c1nnn[nH]1	87444536	LQWPYZCZGULEOA-UHFFFAOYSA-N	165.156	-1.047	30	10	AAEE	
C/N=C/[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	104505496	RKMBAGSNCOGHAE-YYLYSWCWSA-N	193.199	-2.877	30	10	AAEE	
C=CC[C@@H](N)C(=O)N[C@@H]1CONC1=O	131118859	VMQYPIILDGPABF-PHDIDXHHSA-N	199.210	-1.564	30	10	AAEE	
CN/C(=N\N)NCC(N)=O	164613287	JCMLODJDTOWDNB-UHFFFAOYSA-N	145.166	-2.490	30	10	AAEE	
CO[C@@H]1O[C@H](CO)[C@@H](C=O)[C@@H]1O	238351204	DJDBATVEBVKVNO-MVIOUDGNSA-N	176.168	-1.474	30	10	AAEE	
N#C[C@@H](N)CN1CCNC(=O)C1=O	260309850	BLSDJCXPVJSHAJ-RXMQYKEDSA-N	182.183	-2.204	30	10	AAEE	
CC[C@@H]1NC(=O)[C@@H]([N+](=O)[O-])[C@H](O)N1	306472120	BPRPETCJPRGMSN-YUPRTTJUSA-N	189.171	-1.594	30	10	AAEE	
N/C(CNC(=O)c1ccncn1)=N/O	306555882	FKOXXGOBPWJHLO-UHFFFAOYSA-N	195.182	-1.047	30	10	AAEE	
CC[C@H](N/C(N)=N/N)[C@@H](C)O	306878587	ITIOXBOKTGVVHX-UHNVWZDZSA-N	160.221	-1.076	30	10	AAEE	
O=C[C@@H]1N[C@H]2CNN[C@@H]2S1	307142354	JLXSTFFUYJBNFI-VPENINKCSA-N	159.214	-1.350	30	10	AAEE	
O=C(O)CNC(=O)[C]1C#CNN1	642818469	KUGKPUAJGIHHPU-UHFFFAOYSA-N	168.132	-2.212	30	10	AAEE	
C#CCC[C@@H](O)CNC[C@H](O)CO	717878289	GOBHORSBNJIAHH-BDAKNGLRSA-N	187.239	-1.297	30	10	AAEE	
C#CC[C@H](O)CN[C@@H](CN)C(=O)O	717941921	ILOJGBMDUKHRLW-BQBZGAKWSA-N	186.211	-1.628	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H]1C[C@@H]1C(=O)O	718133530	IQIPRCDQOIXRAM-XVMARJQXSA-N	197.190	-1.183	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H](C)ON	718197315	FBABTHNTZJEKDI-PHDIDXHHSA-N	172.184	-1.625	30	10	AAEE	
O=C(O)C1=C=[C]NN1C[C-]1NC#CN1	885206514	XPUUTNBFQNVELP-UHFFFAOYSA-N	190.162	-1.708	30	10	AAEE	
NC(=O)[C@H]1CCN(C[C]2NC#CN2)C1	885210988	IPNBIIMZAFRWTR-ZETCQYMHSA-N	193.230	-1.606	30	10	AAEE	
NC(=O)C[N+]1=C=C(C2(O)CC2)NN1	885405172	NDNFRCWCOIVOSF-UHFFFAOYSA-O	183.191	-2.415	30	10	AAEE	
C[C@H](O)C1CN([C-]2C#CC(=N)NN2)C1	885687685	GBMSFJAVNQXYMV-LURJTMIESA-N	193.230	-1.123	30	10	AAEE	
C#C[C@@H](CO)NC(=O)CCCC(N)=O	1118708742	CSQUMBLFYJLXOO-ZETCQYMHSA-N	198.222	-1.248	30	10	AAEE	
C=C[C@H](O)CNC1CS(=O)(=O)C1	1253566203	WVPYLTZFZGHHGI-ZETCQYMHSA-N	191.252	-1.080	30	10	AAEE	
N#CC[C@@H](O)C[S@@](=O)CCN	1880509220	NVDHRBXFVUYUKM-KBUNVGBDSA-N	176.241	-1.032	30	10	AAEE	
C=C[C@@H](O)CN(CCO)CC(=O)O	1883333731	RZTXYYKKABQNBK-SSDOTTSWSA-N	189.211	-1.088	30	10	AAEE	
C#CC(=O)N1C[C@H]2C(C(N)=O)[C@@H]2C1	1883971487	SOMYQLRJDQXEDA-PHDIDXHHSA-N	178.191	-1.191	30	10	AAEE	
C#CCOCCCNC[C@@H](O)CO	1884088760	HFDRHVYJKYFKAQ-SECBINFHSA-N	187.239	-1.031	30	10	AAEE	
C#CCONC[C@@H](O)CC(=N)NO	1884116977	CQJMSJAXZFTJDC-LURJTMIESA-N	187.199	-1.152	30	10	AAEE	
N#CC[C@H](O)CN1CC(O)(CN)C1	1884121078	FORDTIZYPKQXNB-ZETCQYMHSA-N	185.227	-1.734	30	10	AAEE	
C=C[C@H](N)C(=O)N1CCC[C@H]1C(N)=O	1886054453	FBJBDURESVGGDT-BQBZGAKWSA-N	197.238	-1.024	30	10	AAEE	
C#CCN1C(=O)N[C@@H](C2CNC2)C1=O	1886471522	RQQDSKRBUHWDOE-ZETCQYMHSA-N	193.206	-1.241	30	10	AAEE	
CCN(O)C(=O)[C@](C)(O)CN	1923540413	OIAUEUYUPANJEY-ZCFIWIBFSA-N	162.189	-1.066	30	10	AAEE	
C=C[C@@H](O)C(=O)N1CNC(=O)C1	1923814992	YOAOVTAWIZPXJG-RXMQYKEDSA-N	170.168	-1.551	30	10	AAEE	
C#C[C@H]1CS(=O)(=O)C[C@@H]1N	1934427620	JOGZRLHXWVVJTD-WDSKDSINSA-N	159.210	-1.009	30	10	AAEE	
C#C[C@@H](C)N(C)C[C@@H](N)C(N)=O	1953710984	GJRYWURABFDDBY-RNFRBKRXSA-N	169.228	-1.248	30	10	AAEE	
C#CC(=O)N1C[C@H](N)[C@@H]2COC[C@@H]21	1954364368	GVMMGZJGFZBWQJ-FXQIFTODSA-N	180.207	-1.196	30	10	AAEE	
C#CCN(CC#C)C(=O)[C@@H](N)[C@@H](C)O	1957349093	FDJBWJNQJRFHKI-BDAKNGLRSA-N	194.234	-1.211	30	10	AAEE	
CCC#CC(=O)N[C@H]1CC(=O)NC1=O	2208681560	QCMGTZGKYFIMNR-LURJTMIESA-N	194.190	-1.069	30	10	AAEE	
C#C[C@@H](OCCN)c1nnn(C)n1	2242348437	BVKAYUANIOCZCM-ZCFIWIBFSA-N	181.199	-1.140	30	10	AAEE	
N[C@H](CC#CP(=O)(O)O)C(=O)O	26675465	LJVYHSHSGDZPDR-SCSAIBSYSA-N	193.095	-1.073	30	10	AAEE	
C#CCN[C@H]1COC[C@@H]1O	37872168	WXCFNGMVOGQSMX-BQBZGAKWSA-N	141.170	-1.031	30	10	AAEE	
COC[C@H](O)CN(C)C/C(N)=N/O	58972265	BVVWPCBCHWLKMW-ZCFIWIBFSA-N	191.231	-1.328	30	10	AAEE	
C#CCNC(=O)[C@H](N)CS	83323591	KOVOKGSFJNDLLK-RXMQYKEDSA-N	158.226	-1.007	30	10	AAEE	
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C#CCCC(=O)NC[C@H](O)C(N)=O	228512272	CATXLAQFCOCODQ-LURJTMIESA-N	184.195	-1.638	30	10	AAEE	
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C#CC(=O)NC(C#C)(CO)CO	2242273785	WDTUDNDSEYSLHW-UHFFFAOYSA-N	167.164	-1.908	30	10	AAEE	
COCCNC(=O)C(=O)NCC#N	37242508	LREHUNVFJXSNKT-UHFFFAOYSA-N	185.183	-1.611	30	10	AAEE	
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C=C[C@@H](N)C(=O)N(C)OCC(=O)O	1882538958	RFEVOJIGQYFKSU-RXMQYKEDSA-N	188.183	-1.026	30	10	AAEE	
CN=C(NC)N1C[C@H](O)C[C@@H](O)C1	1882572083	JBZDPUYQGBMCOT-RNFRBKRXSA-N	187.243	-1.381	30	10	AAEE	
C#C[C@H](NC)[C@@H](O)c1nnnn1C	1883447896	PHMSVIDNDBPYTI-NTSWFWBYSA-N	181.199	-1.535	30	10	AAEE	
CC#CC(=O)[C@@H](O)[C@H]1CNCCO1	1883940907	RBYCHSJJJBVVLZ-RKDXNWHRSA-N	183.207	-1.072	30	10	AAEE	
C#C[C@H](O)[C@@H]1NC[C@@H](OC)[C@@H]1OC	1884169836	HQCYCHMTMHYGGP-KZVJFYERSA-N	185.223	-1.018	30	10	AAEE	
CC(=O)NCC(=O)NCCC#CCO	1892480749	WGFKBSFXKSJLCF-UHFFFAOYSA-N	198.222	-1.376	30	10	AAEE	
N#CCNC(=O)CN1C[C@H]2COC[C@H]21	1892483603	JHLGXARWNNHKFV-JGVFFNPUSA-N	195.222	-1.043	30	10	AAEE	
CO[C@H](CN)[C@@H](C#N)NCCO	1893536791	JGGQZDSFJYORSV-RNFRBKRXSA-N	173.216	-1.566	30	10	AAEE	
CN(C)C[C@H](N)C(=O)NOCC#N	1930368082	OXCQUMWOZJNXNW-LURJTMIESA-N	186.215	-1.553	30	10	AAEE	
O=C(O)[C@@H]1CCO[C@H]1C(=O)NO	1953471505	MLQLXBUJNBKUOO-QWWZWVQMSA-N	175.140	-1.019	30	10	AAEE	
C#C[C@@]1(O)CCN(C[C@H](N)CCN)C1	1955334524	IYZSUXVBEBBHSA-NXEZZACHSA-N	197.282	-1.268	30	10	AAEE	
C#CCN(OC)C(=O)[C@H](N)COC	2241792736	JHHGVECHOTXKLU-SSDOTTSWSA-N	186.211	-1.017	30	10	AAEE	
C#CC(CO)(CO)N[C@@H](C)C(=O)O	2242289926	VAULWTCZLHHCOH-LURJTMIESA-N	187.195	-1.594	30	10	AAEE	
O=C[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	6157436	LKAPTZKZHMOIRE-SLPGGIOYSA-N	162.141	-2.333	30	10	AAEE	
CN(CCO)S(=O)(=O)CC#N	44509800	FLRDZGYTTJQCPB-UHFFFAOYSA-N	178.213	-1.236	30	10	AAEE	
CNC(=O)CCN1CCNC[C@H]1C#N	85804935	MYRMLRGSOCYFRB-MRVPVSSYSA-N	196.254	-1.080	30	10	AAEE	
O=C1C=C(C(=O)O)N[C@@H](C(=O)O)C1	217682336	SOHKZFVTJBLPGY-RXMQYKEDSA-N	185.135	-1.030	30	10	AAEE	
C#CCCC(=O)N1C[C@H](O)[C@H](O)C1	236571653	BZQKNPOVELCEBD-OCAPTIKFSA-N	183.207	-1.036	30	10	AAEE	
N[S@](=O)C[C@@H](O)[C@@H](O)CS	238616698	OIRMVXUVPCLKHD-BEYFKIBESA-N	185.270	-1.740	30	10	AAEE	
N#C[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)CO	238648741	KPYSOEIBJBHDPC-BXKVDMCESA-N	176.172	-3.088	30	10	AAEE	
CO[C@@H]1OC[C@H](O)[C@H](C=O)[C@H]1O	307401138	BMODQZUFGRNIFR-VWDOSNQTSA-N	176.168	-1.474	30	10	AAEE	
C=CCON/C(N)=N\N	307599805	QKHWGBHJJAOXKL-UHFFFAOYSA-N	130.151	-1.118	30	10	AAEE	
C#CC(=O)N[C@@H]1CONC1=O	575519941	ZYRXBZJMAPAQFP-SCSAIBSYSA-N	154.125	-1.834	30	10	AAEE	
C#CCNCC(=O)Nc1cn(C)nn1	706483403	HBIQBBBNUCWTOA-UHFFFAOYSA-N	193.210	-1.024	30	10	AAEE	
N#CCN[C@@H]1CS(=O)(=O)C[C@@H]1O	709932404	IZWFPFOIEOFETF-RITPCOANSA-N	190.224	-1.743	30	10	AAEE	
C[C@@H](NC(=O)C#CCN)[C@@H](O)CO	717444628	ZLRNRDYLEWKFBI-RQJHMYQMSA-N	186.211	-2.194	30	10	AAEE	
C#CC[C@@H](CO)NC[C@H](N)C(N)=O	717809546	XEWOQQJUHMCHFA-BQBZGAKWSA-N	185.227	-2.227	30	10	AAEE	
C#CCC[C@@H](O)CN1C[C@H](N)C1=O	717954021	DWUPTGABSFGKAJ-SFYZADRCSA-N	182.223	-1.070	30	10	AAEE	
CNC(=N)NCC#CCO	718188390	YSWOOAVFWISXJD-UHFFFAOYSA-N	141.174	-1.274	30	10	AAEE	
OC[C@H](O)C[C]1NC#CN1	885194029	PPKHJDZSYKFJGR-RXMQYKEDSA-N	141.150	-1.670	30	10	AAEE	
N=C=C1[N+]#CN(CC(=O)NO)N1	885288116	CHGOQTNPCJZZEG-UHFFFAOYSA-O	168.136	-1.308	30	10	AAEE	
C[C@H]1CNC[C@@H]1NC(=O)[C-]1C#CON1	885758890	OFOHNEZMVHFFLC-XPUUQOCRSA-N	194.214	-1.262	30	10	AAEE	
C[C@@H](N)[C@@H](C)NC(=O)[C-]1C#CN(C)N1	885819557	LSBSFKQGRCANKH-RNFRBKRXSA-N	195.246	-1.219	30	10	AAEE	
N#C[C@@H]1CNN2[C@@H](O)NC(=O)N[C@H]12	953116984	KNINPDWZBLVEFS-IWGUZYHVSA-N	183.171	-2.139	30	10	AAEE	
C#CCNC(=O)CCc1nn[nH]n1	1118978358	AEMUTDSEZCJNST-UHFFFAOYSA-N	179.183	-1.118	30	10	AAEE	
C[C@H](CC#N)C(=O)NC[C@H](O)C(N)=O	1448863895	ZWPBTOBHQLEJHP-RITPCOANSA-N	199.210	-1.501	30	10	AAEE	
N#CCCNC(=O)[C@@H]1NC[C@@H](O)[C@H]1O	1877833951	WOOIZAFXJLCSBN-FSDSQADBSA-N	199.210	-2.290	30	10	AAEE	
C[C@H](C#N)CNC(=O)[C@H](O)CN	1880598231	RVBZNKSDJIQJID-PHDIDXHHSA-N	171.200	-1.418	30	10	AAEE	
C=C[C@@H](N)C(=O)NCCC(N)=O	1880949512	DRWAODDGCAGMHG-RXMQYKEDSA-N	171.200	-1.509	30	10	AAEE	
CN=C(NC)NC1(CO)COC1	1881118238	KSZNQMIAMIUVAW-UHFFFAOYSA-N	173.216	-1.458	30	10	AAEE	
C#CCCNCc1nc(=N)[nH]c(=N)[nH]1	1887063359	UMHGRUHOIOZESX-UHFFFAOYSA-N	192.226	-1.190	30	10	AAEE	
N#C[C@H](NCCO)C1(N)CCOCC1	1890402514	WDVZFIYDQYBNOB-QMMMGPOBSA-N	199.254	-1.032	30	10	AAEE	
N#CCN(CC#N)CC(=O)NC(N)=O	1892377881	BOKMGZXSXVYQIW-UHFFFAOYSA-N	195.182	-1.470	30	10	AAEE	
C#CCNCC(=O)N1CCOCCO1	1895778279	VKBTVJZTULSUAZ-UHFFFAOYSA-N	198.222	-1.000	30	10	AAEE	
CC#CCN(C)C[C@H](N)C(N)=O	1917027888	LYPAFMMGEKTNTJ-ZETCQYMHSA-N	169.228	-1.246	30	10	AAEE	
C=CCNC(=O)NC1(CO)CNC1	1918434806	FAHSUNYILUXDOZ-UHFFFAOYSA-N	185.227	-1.194	30	10	AAEE	
C#CC1(O)CN(C2=NCCN2C)C1	1921802149	IKHNXZDTKKLBIQ-UHFFFAOYSA-N	179.223	-1.032	30	10	AAEE	
CC(C)(CS(N)(=O)=O)C(=O)NO	1923597887	PMYAWRBYUYZGED-UHFFFAOYSA-N	196.228	-1.194	30	10	AAEE	
N#CCNS(=O)(=O)C1CC(N)C1	1930928508	ZCRLKFONFYDFSZ-UHFFFAOYSA-N	189.240	-1.081	30	10	AAEE	
O=C(NO)[C@@H]1CO[C@H]2CNC[C@H]12	1953515232	MCWMGIVYNVGVFR-PBXRRBTRSA-N	172.184	-1.274	30	10	AAEE	
C#CC#CCNC[C@H](O)C(=O)OC	1954160848	RKDKMXCCEBUNCB-QMMMGPOBSA-N	181.191	-1.254	30	10	AAEE	
C=C(CN(C)C[C@H](O)CN)C(=O)O	1954654016	OEYMOEDWEWJVCJ-SSDOTTSWSA-N	188.227	-1.121	30	10	AAEE	
C=C(CO)CN1C[C@H]2C[C@H]1[C@H](O)[C@@H]2O	1955549201	NRVONEZPYMWHAC-RGOKHQFPSA-N	199.250	-1.039	30	10	AAEE	
C[C@@H](C#N)C(=O)N1CCNC[C@@H](O)C1	1957289211	GJCDAMSHQDTZHF-JGVFFNPUSA-N	197.238	-1.061	30	10	AAEE	
C[C@@](O)(C=O)CO	34223621	JBCPUXACCOWZEB-SCSAIBSYSA-N	104.105	-1.071	30	10	AAEE	
C[C@@H](NCC(=O)N(C)C)/C(N)=N/O	70605107	HRBMZOKGXIJJPO-RXMQYKEDSA-N	188.231	-1.201	30	10	AAEE	
O=C1NC(=O)[C@@H](/C=N/O)N1	104613104	ZLTXBAFBWXBEAY-LPIRPJGLSA-N	143.102	-1.346	30	10	AAEE	
C[C@@H](C=O)CN1CC(=O)NCC1=O	108336861	VJPAFYBAUYDSTP-ZCFIWIBFSA-N	184.195	-1.220	30	10	AAEE	
CC(=O)NC1=CC(=O)[C@@H]2O[C@H]2C1=O	135680832	SVPVFHOMNSKSOU-YUMQZZPRSA-N	181.147	-1.074	30	10	AAEE	
CN(C)/C(N)=N/CC[C@@H](N)C(=O)O	207033510	KFSGLPJVVBRBBZ-RXMQYKEDSA-N	188.231	-1.335	30	10	AAEE	
C=C[C@@H](NC[C@@H](O)C(N)=O)C(=O)O	301011192	GFNHBRMEEBGADE-RFZPGFLSSA-N	188.183	-1.939	30	10	AAEE	
COCCON/C(N)=N/N	306889816	ULCVSVCVGRIVHC-UHFFFAOYSA-N	148.166	-1.658	30	10	AAEE	
C=CC[C@@H](CO)NC[C@H](N)C(N)=O	321274219	VODROZBKCNYWDJ-BQBZGAKWSA-N	187.243	-1.674	30	10	AAEE	
NC(=O)CNN=Cc1cc[nH]n1	388525908	ZTLAHUJCCAFWRD-UHFFFAOYSA-N	167.172	-1.182	30	10	AAEE	
Cn1ncc(C=NNCCO)c1N	393915635	SMQGMDPEEINIKC-UHFFFAOYSA-N	183.215	-1.082	30	10	AAEE	
N[C@H](C=O)[C@H](O)[C@@H](F)[C@H](O)CO	396824173	DTFDHXURJIJXCP-ZXXMMSQZSA-N	181.163	-2.435	30	10	AAEE	
CN(C)C1=NC(=N)C(=NO)C(=O)N1	397005003	RGHHUSXXKBPORM-UHFFFAOYSA-N	183.171	-1.159	30	10	AAEE	
C#C[C@H](O)[C@H]1CNCCN1C	642825097	NKOVGRQWMAEPLV-SFYZADRCSA-N	154.213	-1.116	30	10	AAEE	
CN[C@H](C)[C@H](O)[C-]1NC#CN1C	642831198	LAHWZRZQYOAWSE-RQJHMYQMSA-N	168.220	-1.102	30	10	AAEE	
O=C1C#C[C-](C2(O)CC2)NN1	642855066	CBVYBVRUUQYKLC-UHFFFAOYSA-N	151.145	-1.319	30	10	AAEE	
OCC#CCNC1COC1	717495871	UYDLFDHSYZCASO-UHFFFAOYSA-N	141.170	-1.030	30	10	AAEE	
C=C[C@H](CO)NC[C@@H](O)C(=O)OC	717514272	AVLUIDDYAZXETA-RNFRBKRXSA-N	189.211	-1.343	30	10	AAEE	
OCC1=C=NC(=C2NC#CN2)N1	885194573	PCRKENIURIMKCI-UHFFFAOYSA-N	162.152	-1.627	30	10	AAEE	
CN1C#C[C-](C(=O)C2=C=NN(C)N2)N1	885573052	RVXGMWMBBHHVRS-UHFFFAOYSA-N	190.186	-1.583	30	10	AAEE	
C[C-]1N=C(C(=O)N[C@H](C)CN)C#CN1	885687689	GLERWOZMFBKSEM-ZCFIWIBFSA-N	193.230	-1.036	30	10	AAEE	
C[N+]1=C=C(C(=O)[C@H]2COCCN2)NN1	885802896	XQOZHMQJPTXVNV-SSDOTTSWSA-N	197.218	-2.237	30	10	AAEE	
C[C@@H](C(=O)N(C)C)N1C#CN[C-]1CN	885820929	HCJOTMGUBGDJLI-ZETCQYMHSA-N	195.246	-1.265	30	10	AAEE	
CNC(=O)[C@H](C)N1C#CN[C-]1C(=O)O	885841253	IVAIIBGLCXAJOS-YFKPBYRVSA-N	196.186	-1.481	30	10	AAEE	
CC(C)(C(N)=O)C(=O)N[C@H](C#N)CO	1635481192	PECMKTSFZKYDQR-RXMQYKEDSA-N	199.210	-1.501	30	10	AAEE	
C#CC(=O)NOC1CNC1	1880027761	IYVJJNQGRZKAIR-UHFFFAOYSA-N	140.142	-1.361	30	10	AAEE	
NCC#CCOCC(=O)NC(N)=O	1881940566	FEWIBAQKXYVEFD-UHFFFAOYSA-N	185.183	-1.840	30	10	AAEE	
Cc1nc(C=NNC(=N)N)nn1C	1883043277	IELRGQJDKLDSKW-UHFFFAOYSA-N	181.203	-1.060	30	10	AAEE	
N#C[C@@]1(CS(N)(=O)=O)CCNC1	1887592087	QUOQYCKRIRTXNF-LURJTMIESA-N	189.240	-1.222	30	10	AAEE	
CC#CCNC[C@H](O)c1nnn(C)n1	1887733034	CBTZQUJOWUJIGJ-ZETCQYMHSA-N	195.226	-1.144	30	10	AAEE	
C#CC[C@H](CCn1cnnn1)NN	1928829414	TVIWQGCRHNIJIC-SSDOTTSWSA-N	180.215	-1.082	30	10	AAEE	
N#CCONCCS(N)(=O)=O	1930370358	TXSMQSLTWAWCIN-UHFFFAOYSA-N	179.201	-1.680	30	10	AAEE	
C#C[C@@H](CO)N=[S@](N)(=O)N(C)C	1933467071	RUXRVXXGOYDDSV-QTTZVWFDSA-N	191.256	-1.201	30	10	AAEE	
C#CCON[C@@H]1CN(C)C[C@H]1O	1935075138	CVBDHNBLQAMTDJ-HTQZYQBOSA-N	170.212	-1.184	30	10	AAEE	
N[C@@H]1C[C@@H]1C(=O)NCC#CC(=O)O	1954304784	GTWFOKFLFOFJSE-NTSWFWBYSA-N	182.179	-1.462	30	10	AAEE	
C#CC(=O)N1C[C@@H](O)[C@H]2COC[C@H]21	1954366914	UFSIIEXILJTFTD-XLPZGREQSA-N	181.191	-1.162	30	10	AAEE	
C#CC(CO)(CO)N[C@@H]1CC[C@@H]1CN	2242274292	CLJQTZGCKIJGNF-RKDXNWHRSA-N	198.266	-1.330	30	10	AAEE	
N#C[C@@H](NC(N)=O)C(N)=O	5409831	PVCDOWQWFDWKHD-UWTATZPHSA-N	142.118	-1.968	30	10	AAEE	
C=C[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO	34115620	BKLQNMIAHLNOEB-QPPQHZFASA-N	176.168	-2.184	30	10	AAEE	
Cn1ncnc1C(=O)NO	39064166	IZGUEFITVNAEMI-UHFFFAOYSA-N	142.118	-1.066	30	10	AAEE	
CO[C@@H]([C@H](O)C=O)[C@H](O)[C@H](C)O	201121341	MPQBLCRFUYGBHE-WNJXEPBRSA-N	178.184	-1.697	30	10	AAEE	
C=C[C@@H]1O[C@H](O)[C@@H](NC(C)=O)[C@@H]1O	206717541	FVKKCTARYOKYJG-HSNKUXOKSA-N	187.195	-1.245	30	10	AAEE	
CO/N=C(C#N)/C(N)=N\N	212003251	PWJMGASBRFHPJO-YCRREMRBSA-N	141.134	-1.257	30	10	AAEE	
C[C@H](NC[C@H](O)C(N)=O)/C(N)=N/O	228768824	TXNLUKNQUMNUPU-IMJSIDKUSA-N	190.203	-2.443	30	10	AAEE	
COC[C@@H](CO)N/C(N)=N/N	229172188	KCIKJLJRDILFGN-SCSAIBSYSA-N	162.193	-2.228	30	10	AAEE	
C=CCNC1C(=O)NC(=O)NC1=O	238071900	NIYMANJSXFQABR-UHFFFAOYSA-N	183.167	-1.503	30	10	AAEE	
NC(N)=NC(=O)NCCCO	238602885	GFSLYPYEFIJLJY-UHFFFAOYSA-N	160.177	-1.648	30	10	AAEE	
N#Cc1c([C@@H]2C[C@H](O)CN2)[nH][nH]c1=O	259542409	CRXZONVBKCYSIA-NJGYIYPDSA-N	194.194	-1.030	30	10	AAEE	
N#C[C@]1(NC(=O)CO)CCOC1	306151022	BISRWWZOVNSPOY-SSDOTTSWSA-N	170.168	-1.222	30	10	AAEE	
C=C1O[C@H](OC)[C@H](O)[C@@H](O)[C@H]1CO	306682122	QEJWAPFQXLALIK-HSNKUXOKSA-N	190.195	-1.167	30	10	AAEE	
C#CC(=O)N1C[C@H](O)C[C@H]1C(N)=O	307517018	IKBNVTDZKZMGQY-RITPCOANSA-N	182.179	-1.933	30	10	AAEE	
CCB1O[C@@H]2[C@H](O)CO[C@@H](O)[C@@H]2O1	307628707	WVBBETWYBRLJLP-DBRKOABJSA-N	187.988	-1.012	30	10	AAEE	
C#CCNC[C@@H](O)C(=O)O	307687097	DJVCUZTWGUSWSE-RXMQYKEDSA-N	143.142	-1.345	30	10	AAEE	
C#CCN(C)C(=O)CNC(N)=O	379330903	YTDFMCXGGTTXLH-UHFFFAOYSA-N	169.184	-1.254	30	10	AAEE	
CNN=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](C)O	379349067	NGMZGOPONIGGIR-BWBBJGPYSA-N	192.215	-2.345	30	10	AAEE	
Cc1nnn(CC(=NO)C(N)=NO)n1	379413378	LDVHAKHSDFBXMA-UHFFFAOYSA-N	199.174	-1.442	30	10	AAEE	
N=C(N)NC(=N)[C@@H](C(N)=O)[N+](=O)[O-]	687807880	NPZVGISUVYFASV-SFOWXEAESA-N	188.147	-2.423	30	10	AAEE	
C#CCOC(=O)N1CC(O)(C(=O)O)C1	706461557	GMEOQDATZVICDD-UHFFFAOYSA-N	199.162	-1.113	30	10	AAEE	
NCC#CC(=O)N1CCNC(=O)CC1	717498696	UPUTWZCGAKINNB-UHFFFAOYSA-N	195.222	-1.703	30	10	AAEE	
NCC#CC(=O)NCC1OCCCO1	717544336	SUNMINUSGGCYNY-UHFFFAOYSA-N	198.222	-1.172	30	10	AAEE	
C#CC[C@H](CO)NC(=O)CCN	717698975	KRKSLLFCANTIAH-SSDOTTSWSA-N	170.212	-1.164	30	10	AAEE	
C#C[C@@H](CO)NC(=O)c1n[nH]c(C)n1	718164882	NPSLXHDAZHPEEN-LURJTMIESA-N	194.194	-1.163	30	10	AAEE	
OCC1=C=C(C2=[C]NC#CN2)NN1	885197853	OWLOHMUGFJTAQG-UHFFFAOYSA-N	175.171	-1.791	30	10	AAEE	
CN1C#CN[C-]1CN[C@H]1CCNC1	885382067	GCHFYZBAZWVKQT-QMMMGPOBSA-N	179.247	-1.119	30	10	AAEE	
CC1=NC#C[C-](C(=O)N(C)CCO)N1	885757388	NSEPZZCWVJBSHV-UHFFFAOYSA-N	194.214	-1.048	30	10	AAEE	
N#C[C@@H]1CN(C(=O)CC(N)=O)CCO1	1318917357	VVCNNASKWVRAPO-ZCFIWIBFSA-N	197.194	-1.387	30	10	AAEE	
CN(CC#N)CCCNC(=O)C(N)=O	1490245136	KKHGXCGYNOHJHF-UHFFFAOYSA-N	198.226	-1.567	30	10	AAEE	
C=C[C@@H](N)C(=O)NC[C@@](C)(O)CO	1882539738	AZLGIYWDBSIPMD-HTRCEHHLSA-N	188.227	-1.641	30	10	AAEE	
CC#CC(=O)NC[C@@H](CO)C(=O)O	1882800767	GHBJZGOSOGZSNC-LURJTMIESA-N	185.179	-1.181	30	10	AAEE	
C#C[C@]1(OC[C@H](N)C(N)=O)CCOC1	1884795315	JPHHKDIZCUOOEE-CBAPKCEASA-N	198.222	-1.392	30	10	AAEE	
C#CCN(CC(=O)O)[C@H]1CNC[C@H]1O	1885296408	ZJJMJVATPAMNLC-JGVFFNPUSA-N	198.222	-1.661	30	10	AAEE	
C=C[C@@H](N)C(=O)N1CC[C@H](C(N)=O)C1	1886068266	GMMAVYVXFPSOCP-NKWVEPMBSA-N	197.238	-1.167	30	10	AAEE	
C#CCNC(=O)CNC1=NC[C@@H](C)N1	1887687350	NBWMKSAJUTVBHX-SSDOTTSWSA-N	194.238	-1.327	30	10	AAEE	
C[C@H](N)C#CC(=O)N[C@@H]1CC[C@@H]1O	1889815764	CCCSJWPFJAKZPI-RNJXMRFFSA-N	182.223	-1.024	30	10	AAEE	
C#CCN(C)C[C@@]1(O)CCNC[C@H]1O	1893842919	ZMXWOOQFQRTTAA-ZJUUUORDSA-N	198.266	-1.363	30	10	AAEE	
CN=C(NC)N[C@@H](C)[C@H](O)CO	1911761391	ILIAFTWAEQYFHV-NTSWFWBYSA-N	175.232	-1.477	30	10	AAEE	
CN=C(NC)N[C@H]1COCC[C@H]1O	1911764591	HGTRUIPETULMBD-NKWVEPMBSA-N	187.243	-1.069	30	10	AAEE	
CN(C(=O)C#CCN)C1COC1	1915712691	JIBCKWWDIBGAHY-UHFFFAOYSA-N	168.196	-1.194	30	10	AAEE	
CN1C[C@H](O)[C@H](NC(=O)C#CCN)C1	1928754784	FKVRCVWNLYBPCF-SFYZADRCSA-N	197.238	-2.260	30	10	AAEE	
C#CCOCCN(C)[C@@H]1CNC[C@@H]1O	1929090343	KOJVSBDPMHSECB-ZJUUUORDSA-N	198.266	-1.099	30	10	AAEE	
C#C[C@@]1(O)CCN(C[C@@H](N)CCN)C1	1955338231	IYZSUXVBEBBHSA-VHSXEESVSA-N	197.282	-1.268	30	10	AAEE	
C#CCN(OC)S(=O)(=O)NC	2241792569	IDXJPZDQEUIZRT-UHFFFAOYSA-N	178.213	-1.053	30	10	AAEE	
C#CCN(OC)C(=O)[C@H](N)CC(N)=O	2241792766	JRHHZHUVCBCXCS-ZCFIWIBFSA-N	199.210	-1.788	30	10	AAEE	
C#CC(CO)(CO)N[C@H]1CC[C@@H](N)C1	2242272915	LNCFZGLBWHJQGX-BDAKNGLRSA-N	198.266	-1.188	30	10	AAEE	
CS(=O)(=O)O[C@H](CO)CC(=O)O	34611746	AHIDDBHTHYAXGN-BYPYZUCNSA-N	198.196	-1.202	30	10	AAEE	
C#CCN1CC(=O)N(CO)C1=O	36437983	PAMSSNKQWFKNCG-UHFFFAOYSA-N	168.152	-1.166	30	10	AAEE	
N[C@H](C=O)CCO	60193360	NWMXZVPFSSYQBI-BYPYZUCNSA-N	103.121	-1.105	30	10	AAEE	
COCCn1cc(/N=C(/N)NN)cn1	82955731	OJODNKITWMHEET-UHFFFAOYSA-N	198.230	-1.061	30	10	AAEE	
CN[C@@H]1COC[C@H]1C(=O)NO	85381702	BRCKTQGWZNJKDG-RFZPGFLSSA-N	160.173	-1.274	30	10	AAEE	
C[C@]1(C#N)C(=O)O[C@H](CO)[C@@H]1O	149112639	MDPCPNNVFAAMCN-JCGDXUMPSA-N	171.152	-1.205	30	10	AAEE	
CCN/C(=N\N)N[C@H]1CCC(=O)NC1	165338201	OQQKVXYLTXVSRB-LURJTMIESA-N	199.258	-1.306	30	10	AAEE	
N#C[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	169350293	WPLCPOIAQLRTDR-XUUWZHRGSA-N	188.183	-3.075	30	10	AAEE	
NC(N)=N/C(N)=N/CCc1ncn[nH]1	216098298	GYOJRFTVHZOLGV-UHFFFAOYSA-N	196.218	-2.065	30	10	AAEE	
C=C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	225711327	XKNIRWHIPABRKO-GWVFRZDISA-N	190.195	-1.985	30	10	AAEE	
CO[C@H](C=O)[C@@H]1OC[C@@H](O)[C@@H]1O	238398334	FBPJLXHKDJMMOY-JWXFUTCRSA-N	176.168	-1.679	30	10	AAEE	
O=CO[C@@H](C=O)[C@@H](CO)OC=O	238710034	DLANMJWKWRSQDN-NTSWFWBYSA-N	176.124	-1.739	30	10	AAEE	
C[C@H]1CNC(=O)[C@H](C#N)N1	260312840	BOMJAWSXZHRRDQ-WHFBIAKZSA-N	139.158	-1.014	30	10	AAEE	
C=C[C@H](NOCC(N)=O)C(=O)O	301043877	LXYHHNZEWUSDMT-BYPYZUCNSA-N	174.156	-1.368	30	10	AAEE	
CC(=O)N1CC(CN=C(N)N)C1	306209304	BJTBSFKJCYKVRK-UHFFFAOYSA-N	170.216	-1.262	30	10	AAEE	
CC[C@@](C)(N/C(=N/N)NC)C(N)=O	306252793	JVTNJGRHZBEITP-SSDOTTSWSA-N	187.247	-1.321	30	10	AAEE	
C=C[C@@H]1NCC(=O)NC1=O	307676878	IDSONFYBDRDVLR-BYPYZUCNSA-N	140.142	-1.213	30	10	AAEE	
N#CCC(=O)OCC(=O)NC(N)=O	393555621	NCALFMLCFREIGI-UHFFFAOYSA-N	185.139	-1.362	30	10	AAEE	
N#Cc1cnn2c(=O)nc(O)[nH]c12	606254334	KUUGFEDCBVWDQM-UHFFFAOYSA-N	177.123	-1.005	30	10	AAEE	
C#CCC(=O)NCc1nnn(C)n1	692865605	BVIDWEBMBAKBDU-UHFFFAOYSA-N	179.183	-1.150	30	10	AAEE	
N#Cc1nnn([C@H]2COC[C@@H]2O)c1N	713465464	XFBLEULRNGARPM-WDSKDSINSA-N	195.182	-1.336	30	10	AAEE	
C=C[C@@H](CO)NCC(=O)NCC#N	717448815	XONPLHRNDRUYHA-ZETCQYMHSA-N	183.211	-1.237	30	10	AAEE	
C=C[C@@H](CO)NC(=O)COCCN	717567296	DYVMKDBWKSPPPO-ZETCQYMHSA-N	188.227	-1.375	30	10	AAEE	
C#CC[C@@H](O)CN1CC[C@@H](N)C1=O	717939163	QIJVVPSZJHBZSY-HTQZYQBOSA-N	182.223	-1.070	30	10	AAEE	
C[C@@H](NC(=O)[C]1C#CNN1)C1CNC1	885211028	XTAMPKDHGGAHFD-ZCFIWIBFSA-N	193.230	-1.689	30	10	AAEE	
C[C@H]1C[C@H](NCC(N)=O)[C-]2NC#CN21	885688072	DLINYSSGPQXCPY-BQBZGAKWSA-N	193.230	-1.465	30	10	AAEE	
CC1=C(C(=O)NCC(=O)O)C#CNN1	885743297	QZLHKQQIQAEOJI-UHFFFAOYSA-N	195.178	-1.470	30	10	AAEE	
CC1=C(N2C[C@H](O)[C@@H](O)C2)NC#CN1	885756333	ZRRKPVJTCFHLLZ-YUMQZZPRSA-N	195.222	-1.676	30	10	AAEE	
C=C[C@@H](O)C(=O)Nn1ccnn1	1141249766	JRUIFPDELUZJCA-RXMQYKEDSA-N	168.156	-1.105	30	10	AAEE	
CCNC(=O)CC(=O)N[C@@H](C#N)CO	1297879958	HDVCQWFOGIOADN-LURJTMIESA-N	199.210	-1.487	30	10	AAEE	
N#C[C@H](CO)NC(=O)C[C@H]1CC(=O)N1	1468044148	WDKZNQQUCZPNQM-PHDIDXHHSA-N	197.194	-1.734	30	10	AAEE	
C=C[C@H](O)C(=O)NCc1nnc(N)o1	1634744969	UORVYUDKEZQTHG-BYPYZUCNSA-N	198.182	-1.185	30	10	AAEE	
C=C[C@@H](N)COC[C@@H](O)CO	1880174067	LBSMZVCZCAZUTF-RQJHMYQMSA-N	161.201	-1.131	30	10	AAEE	
C#CCNC(=O)[C@H](N)CCO	1880390097	HPGJIZNWJPZQIF-ZCFIWIBFSA-N	156.185	-1.555	30	10	AAEE	
CC1(C)[C@@H](O)CN1C(=O)C#CCN	1883987257	NKYRPQXVNNWZRY-ZETCQYMHSA-N	182.223	-1.070	30	10	AAEE	
C[C@H](N)C#CC(=O)N[C@H]1CONC1=O	1889798680	DKAGTQHIJPJEJV-WDSKDSINSA-N	197.194	-2.117	30	10	AAEE	
C=C[C@@H](CO)NC1(C(=O)O)CNC1	1893006074	ROUWRZGEGIJKBI-LURJTMIESA-N	186.211	-1.451	30	10	AAEE	
N#C[C@]1(NCCCO)COC[C@@H]1N	1930129589	DACZSYSNTSIWPN-YUMQZZPRSA-N	185.227	-1.422	30	10	AAEE	
N#C[C@]1(NCCO)CNCCOC1	1931895068	CTJVJLGYKMOUSZ-QMMMGPOBSA-N	185.227	-1.550	30	10	AAEE	
C#CCCN(C)C[C@]1(O)CNC[C@H]1O	1935270577	FEYJNNYVXSEJND-NXEZZACHSA-N	198.266	-1.363	30	10	AAEE	
NC[C@@H](S)[C@H](O)CO	1951805670	NVWHGXGBUUKCMK-QWWZWVQMSA-N	137.204	-1.403	30	10	AAEE	
N#C[C@@H]1CCN[C@@H]1[C@@H](O)CO	1953048885	IHWOXBUIJLRRKY-ACZMJKKPSA-N	156.185	-1.159	30	10	AAEE	
N#CCNC(=O)[C@@]1(CO)CCNC1	1954445865	MMWGLDHCZHTMDV-QMMMGPOBSA-N	183.211	-1.402	30	10	AAEE	
C=C1C[C@H]1CNC(=O)[C@H](N)CC(N)=O	1955307827	JUIYWYQAJFLOJX-NKWVEPMBSA-N	197.238	-1.119	30	10	AAEE	
O=C1NC(=NC[C@@H]2C[C@H]2CO)NC1=O	1957219939	AELSLXNSPMFOOH-WHFBIAKZSA-N	197.194	-1.783	30	10	AAEE	
CO[C@@H](CN)COCC#CCO	2242445519	QKHHLFQISBJMTB-QMMMGPOBSA-N	173.212	-1.028	30	10	AAEE	
COC1=C[C@@H](CO)NC(=O)C1=O	38434050	UUNKXSYRIDLMIW-BYPYZUCNSA-N	171.152	-1.424	30	10	AAEE	
CCCNC(=O)CN/C(N)=N/N	82955496	KUYITCMWBGMSNU-UHFFFAOYSA-N	173.220	-1.709	30	10	AAEE	
C[C@@H](CS(C)(=O)=O)N/C(N)=N/N	82956048	RVEMYZSPIAVWIW-BYPYZUCNSA-N	194.260	-1.803	30	10	AAEE	
O=CCN1CCN(C(=O)CO)CC1	108298790	GVTKHLKBVZWZOW-UHFFFAOYSA-N	186.211	-1.678	30	10	AAEE	
OC[C@H]1O[C@@H](S)C[C@@H](O)[C@@H]1O	114549770	MHILAURMBZSFTF-ZXXMMSQZSA-N	180.225	-1.255	30	10	AAEE	
N#C[C@H]1CNCS(=O)(=O)N1	259982448	CUCOONAPKUFFSK-BYPYZUCNSA-N	161.186	-1.641	30	10	AAEE	
CN/C(=N\N)NC1COCCOC1	306859534	CYTZYDITXBAMJP-UHFFFAOYSA-N	188.231	-1.560	30	10	AAEE	
N#C[C@@H]1[C@@H](C(N)=O)[C@]1(C#N)C(N)=O	307495946	JUKPAFDYYMKXHK-XZFOZZDRSA-N	178.151	-1.763	30	10	AAEE	
NCC(=NO)[C@H](O)[C@@H](O)[C@H](O)CO	308082651	SFNVHIXESBYCMT-SRQIZXRXSA-N	194.187	-3.150	30	10	AAEE	
COC[C@](C)(NCC#N)C(N)=O	308153051	NOSUOEYGBGFJPF-ZETCQYMHSA-N	171.200	-1.010	30	10	AAEE	
O=CC1(C=O)N=CC(C(=O)O)=N1	642773078	RDHYUMXRAVVXRV-UHFFFAOYSA-N	168.108	-1.310	30	10	AAEE	
CC#CCN[C@H](CN)c1nnn(C)n1	696723815	GWSXWHDBSAVSSF-SSDOTTSWSA-N	194.242	-1.177	30	10	AAEE	
C#CC(=O)N(C)C[C@H](O)CNC	708870796	UJZHONDRUYTKJL-SSDOTTSWSA-N	170.212	-1.342	30	10	AAEE	
C#C[C@H](CO)NC(=O)C12CC(CN1)C2	718204206	OEQQGCLVGMOLPD-CCNFQMFXSA-N	194.234	-1.151	30	10	AAEE	
C[C-]1NC#CN1C1=C(CN)NC#CN1	885541467	FCLPLEMIDGIXOW-UHFFFAOYSA-N	188.214	-1.442	30	10	AAEE	
CN1C#C/C(=C2/NC#C[C-](CN)N2)N1	885541582	XDGUSEBIKPFCGC-CMDGGOBGSA-N	188.214	-1.789	30	10	AAEE	
CN1C#CN[C-]1CN[C@@H]1CNC(=O)C1	885687446	IPKXATVWYIQEGK-ZETCQYMHSA-N	193.230	-1.593	30	10	AAEE	
CN1C#CN[C-]1[C@@H](N)[C@H]1COCCO1	885850154	MGSXGVSMWYYJOC-SFYZADRCSA-N	196.230	-1.328	30	10	AAEE	
CN(O)C(=O)[C@H](O)CN	1879949414	IAQWNSCLHUWKRJ-GSVOUGTGSA-N	134.135	-1.846	30	10	AAEE	
C#C[C@@]1(OS(N)(=O)=O)CCOC1	1880755506	NLVUGGUKNJDKRA-ZCFIWIBFSA-N	191.208	-1.001	30	10	AAEE	
CN=C(NN)N1[C@H]2COC[C@H]1C2	1881446382	UDBIAWNJVJTEJO-PHDIDXHHSA-N	170.216	-1.091	30	10	AAEE	
C#CCOCCNC(=O)C#CCN	1882958656	NHPRBVLUPJPJPX-UHFFFAOYSA-N	180.207	-1.286	30	10	AAEE	
C=C(C)CN1CCNC(=O)[C@H]1C(N)=O	1886207872	JQJWRXDDKHZSBP-SSDOTTSWSA-N	197.238	-1.152	30	10	AAEE	
C#CC(=O)NC1(C(=O)O)CC(CO)C1	1890900561	QVMZTCNGFLRBNV-UHFFFAOYSA-N	197.190	-1.039	30	10	AAEE	
C#CC1CN(C[C@@H]2NC[C@@H](O)[C@@H]2O)C1	1900247916	HJZYNAAGCQUTBV-IVZWLZJFSA-N	196.250	-1.755	30	10	AAEE	
C#CC1(O)CN(C[C@H]2CC(=O)N2)C1	1917124949	KQDLYTGUKGQPDF-SSDOTTSWSA-N	180.207	-1.445	30	10	AAEE	
C#CCNCC(=O)NOCCN	1923845498	VDPVHEZQGNEJNS-UHFFFAOYSA-N	171.200	-1.784	30	10	AAEE	
C#C[C@H](CO)N1C(=O)N[C@H](C)C1=O	1935211644	ULOVBIPDPNSIHS-PHDIDXHHSA-N	182.179	-1.079	30	10	AAEE	
C=C(C)C(=O)NC[C@@H](O)C(N)=O	1953722398	HEOHLTQDRRIYMK-RXMQYKEDSA-N	172.184	-1.475	30	10	AAEE	
C#CC1CN(C(=O)[C@@H](N)[C@H](C)O)C1	1954253206	KSQSWIBGMVJSSJ-XPUUQOCRSA-N	182.223	-1.214	30	10	AAEE	
C#CCN=c1[nH]c(OC)nc(=NC)[nH]1	1957104325	ARYPJHMPKZXQMC-UHFFFAOYSA-N	193.210	-1.189	30	10	AAEE	
N#CCNC(=O)C(=O)NCC1CNC1	1957289420	JNYOJELTGXMDPF-UHFFFAOYSA-N	196.210	-2.038	30	10	AAEE	
N#CCNC(=O)C(=O)N1CC[C@@H](N)C1	1957289770	OAMCEWICXFQQJK-ZCFIWIBFSA-N	196.210	-1.814	30	10	AAEE	
COCC#C[C@@H](O)[C@H]1CNCCN1C	2209744561	PSPSGOAHPWUKJM-NXEZZACHSA-N	198.266	-1.099	30	10	AAEE	
C#CC(CO)(CO)NC(=O)C(F)F	2242273745	VSFLYDYDBPDHJW-UHFFFAOYSA-N	193.149	-1.276	30	10	AAEE	
C#CCNCC(=O)NC(N)=O	20033293	ANLYKSWMGBEPPO-UHFFFAOYSA-N	155.157	-1.596	30	10	AAEE	
CN1C(=O)C(=NO)C(=O)N1C	39059895	ZWJJUPOWIZZLTB-UHFFFAOYSA-N	157.129	-1.338	30	10	AAEE	
NS(=O)(=O)N=C1NCCN1	39121675	NGBLDKLTVQMVHF-UHFFFAOYSA-N	164.190	-2.261	30	10	AAEE	
C[C@@H](NC(=O)[C@@H](N)CS)C(=O)O	50027045	HAYVTMHUNMMXCV-DMTCNVIQSA-N	192.240	-1.167	30	10	AAEE	endogenous,in-man
N/N=C(/N)N[C@@H]1CCCNC1=O	82955536	YJWYOMGYBZLIMH-SCSAIBSYSA-N	171.204	-1.957	30	10	AAEE	
C[C@H](CN/C(N)=N/N)N(C)C	82955579	YHMCZUIPAPLLCL-RXMQYKEDSA-N	159.237	-1.286	30	10	AAEE	
N#CCNC(=O)CNCC1CC(O)C1	84448519	LITMRUHBHBHRTG-UHFFFAOYSA-N	197.238	-1.013	30	10	AAEE	
C[C@@H](C#N)N1CC(=O)NC(=O)C1	85085514	DHAONVKGQPPNSK-YFKPBYRVSA-N	167.168	-1.143	30	10	AAEE	
NNOC(=O)CCN1CCOC1=O	85497349	UGKJUZDZKXFCOU-UHFFFAOYSA-N	189.171	-1.250	30	10	AAEE	
NC(=O)/C(=C(/N)O)[N+](=O)[O-]	104653290	IHYUFGCOUITNJP-OWOJBTEDSA-N	147.090	-1.566	30	10	AAEE	
N#CCNC(=O)CNC1(CO)CC1	126458104	NNQARUVGPJYGBV-UHFFFAOYSA-N	183.211	-1.259	30	10	AAEE	
O=c1[nH]c(=O)n(C[C@@H]2CO2)[nH]1	142076867	FCWPYNQXXSPACI-GSVOUGTGSA-N	157.129	-1.737	30	10	AAEE	
COCCCN/C(=N\N)NN(C)C	165583556	WNEPEWBJQAZJBS-UHFFFAOYSA-N	189.263	-1.092	30	10	AAEE	
CO/N=C1/CNC[C@H]1O	220459045	CZXXUAZLKWGVIC-NXQQLJTGSA-N	130.147	-1.047	30	10	AAEE	
C#CCCNC[C@H](O)C(N)=O	228694720	JBKCXLITOXLAEM-LURJTMIESA-N	156.185	-1.555	30	10	AAEE	
CNC(=O)N[C@@H](C#N)C(N)=O	238348852	LOEFPCDRKFZSJJ-VKHMYHEASA-N	156.145	-1.707	30	10	AAEE	
O=C[C@H]1CO[C@@](C=O)(CO)O1	238690331	ZGNNMTOLOHBHJA-NTSWFWBYSA-N	160.125	-1.512	30	10	AAEE	
OC/C(=N\O)[C@H](O)C(O)(CO)CO	238697985	GLNUNLXFNCNBFG-JFOSTXJFSA-N	195.171	-3.115	30	10	AAEE	
CC#CCNC(=O)[C@@H]1CNC(=O)N1	306625396	GWGOLYWWVJSRJD-LURJTMIESA-N	181.195	-1.193	30	10	AAEE	
CNC(=O)/N=C1/NC(=O)NC1=O	306977014	GCHUFTILDMIBAD-UHFFFAOYSA-N	170.128	-1.436	30	10	AAEE	
CN1C#C[C-]([C@@H](N)CO)N1	642811201	JLMOIOYZCOKLEV-YFKPBYRVSA-N	140.166	-1.751	30	10	AAEE	
NCCCCCNC(=O)[C]1C#CNN1	642813235	UHOJBYPCLQFJPM-UHFFFAOYSA-N	195.246	-1.168	30	10	AAEE	
CN1CC[C@H](NC(=O)C#CCN)C1	642871201	QFYBRGWEWLXVRL-QMMMGPOBSA-N	181.239	-1.231	30	10	AAEE	
NCC#CC(=O)NCCn1cnnc1	717427113	JBMWFIMAGKQFHW-UHFFFAOYSA-N	193.210	-1.644	30	10	AAEE	
O=C1NCC[C@@H]1NCC#CCO	717544609	WGFGTVPTYHWHJL-ZETCQYMHSA-N	168.196	-1.540	30	10	AAEE	
CN(C)C[C@@H](CO)NC(=O)C#CCN	717556852	RIYHPVAXZWTWHC-QMMMGPOBSA-N	199.254	-2.013	30	10	AAEE	
C#C[C@@H](CO)NCCNC(C)=O	718160070	CAFQRGLLYVQZLS-QMMMGPOBSA-N	170.212	-1.294	30	10	AAEE	
C#C[C@@H](CO)N[C@@H](C)C(=O)NC	718161858	RDWCUASOIALEFI-BQBZGAKWSA-N	170.212	-1.295	30	10	AAEE	
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C#CC1(O)CN(C(=O)[C@@H](O)CCN)C1	1886227974	BOWRCCIGLJAQRA-ZETCQYMHSA-N	198.222	-2.097	30	10	AAEE	
N#CCONC(=O)C1(CN)CC(O)C1	1887284082	WPYSWJWJZKRGRT-UHFFFAOYSA-N	199.210	-1.342	30	10	AAEE	
C#CC[C@@H](CO)NC[C@@H](CN)OC	1893594922	UCRBFAGGKNWMTE-DTWKUNHWSA-N	186.255	-1.066	30	10	AAEE	
C#CC(=O)N(C)C1CS(=O)(=O)C1	1932006892	IAGZXNUQGCGUDA-UHFFFAOYSA-N	187.220	-1.125	30	10	AAEE	
N#CCNC(=O)[C@@H]1CNC[C@@H](O)C1	1934305040	JLWXSFZLIAZBRY-BQBZGAKWSA-N	183.211	-1.403	30	10	AAEE	
C#CC[C@@H](CO)NC(=O)C(=O)O	1935209259	XNDZZBDJLGVHBW-YFKPBYRVSA-N	171.152	-1.429	30	10	AAEE	
CC(=O)NC[C@H](O)C1(C#N)CNC1	1952580754	INSGIFUGMOZKIU-ZETCQYMHSA-N	183.211	-1.403	30	10	AAEE	
C[C@@H](O)[C@@H](N)C(=O)NCC#CCO	1954258892	JZIJKUINRKFYQG-RNFRBKRXSA-N	186.211	-2.194	30	10	AAEE	
O=C1C=C[C@@H](CO)O[C@H]1O	33975156	WNKYVCKDIDTELO-UJURSFKZSA-N	144.126	-1.179	30	10	AAEE	in-vitro
NC(N)=NN1CCOCC1	34091046	IXUYISWDRMQAKU-UHFFFAOYSA-N	144.178	-1.493	30	10	AAEE	
CNC(=O)CNC(=O)/C(C#N)=N/OC	34223195	OKTOHYXZEPNPPK-VZUCSPMQSA-N	198.182	-1.625	30	10	AAEE	
O=C[C@@H]1OC(=O)N[C@H]1CO	39061525	FIJIGAXGYZLGNE-IMJSIDKUSA-N	145.114	-1.345	30	10	AAEE	
C[C@H](C/C(N)=N/O)NCCC(N)=O	70605600	DFHYNPLIXTYHSV-RXMQYKEDSA-N	188.231	-1.024	30	10	AAEE	
CC(=O)N1CCCN(/C(N)=N/N)CC1	82955774	FZDCYCRMRWODGC-UHFFFAOYSA-N	199.258	-1.271	30	10	AAEE	
CCC#CCN(CC(N)=O)CC(N)=O	201467192	SLGGONWAKRCHBH-UHFFFAOYSA-N	197.238	-1.328	30	10	AAEE	
C=CC[C@@H](N)C(=O)NS(C)(=O)=O	235051762	XSTLILDGSRIBNO-RXMQYKEDSA-N	192.240	-1.034	30	10	AAEE	
COC(=O)[C@@H](CN)N(CC#N)CC#N	301045842	YFLARCKVXLWHKV-SSDOTTSWSA-N	196.210	-1.164	30	10	AAEE	
C=C[C@H](N[C@H]1COC[C@@H]1O)C(=O)O	323458685	VBUBFERRIWDCPA-ACZMJKKPSA-N	187.195	-1.025	30	10	AAEE	
N[C@H](CS)C(=O)NCCCO	388114672	FRJHZMWXKWNQLS-RXMQYKEDSA-N	178.257	-1.258	30	10	AAEE	
C=CCC(=O)NC(C(N)=O)C(N)=O	700590405	JKHZPNWTOWAPLV-UHFFFAOYSA-N	185.183	-1.982	30	10	AAEE	
CC#CC(=O)NC1(C(N)=O)CNC1	715565500	QTTLHJKJAYOLAV-UHFFFAOYSA-N	181.195	-2.047	30	10	AAEE	
C[C@@H]1CN(C(=O)C#CCN)CC(=O)N1	717567336	FTUDEHVZOVYQCU-SSDOTTSWSA-N	195.222	-1.705	30	10	AAEE	
O=C(O)C#CCNC(=O)c1cnn[nH]1	717662491	JSOMXMCLCDUTES-UHFFFAOYSA-N	194.150	-1.378	30	10	AAEE	
C#C[C@@H](CO)N[C@H]1CCCNC1=O	718112692	AOTOORNUBOCHRA-YUMQZZPRSA-N	182.223	-1.151	30	10	AAEE	
OC1CNC(=NC[C@H]2C[C@@H](O)C2)NC1	720912161	XYIKBMUUEOGBJM-KNVOCYPGSA-N	199.254	-1.333	30	10	AAEE	
C1#C[C](CNN2CCOCC2)NN1	885201868	ROWFXJZIBYDZSG-UHFFFAOYSA-N	181.219	-1.576	30	10	AAEE	
CN(C)C(=O)C[N+]1=C=C(CO)NN1	885449625	TXDGLTCYMARDFQ-UHFFFAOYSA-N	185.207	-2.344	30	10	AAEE	
C[C@H](O)[C@H](C)NC(=O)[C-]1C#CN(C)N1	885852422	OZKZKFCXVAEHOO-BQBZGAKWSA-N	196.230	-1.185	30	10	AAEE	
C#CCC(=O)NC[C@H]1NNC(=O)N1C	953028801	GHGXAZPPGRDGSB-LURJTMIESA-N	196.210	-1.388	30	10	AAEE	
CN1C[C@@H](O)[C@H](N2CC(=NO)C2)C1	1877268288	PNQLOIUQUPITTE-HTQZYQBOSA-N	185.227	-1.193	30	10	AAEE	
C#CC(=O)[C@@H](O)[C@@H]1CNCCO1	1881507467	BWIPVZHAJVVUTG-JGVFFNPUSA-N	169.180	-1.462	30	10	AAEE	
CC(C)(N)C#CC(=O)NCCN	1881543304	HNSOTURCNOTHFC-UHFFFAOYSA-N	169.228	-1.198	30	10	AAEE	
CN(C)C[C@H](CN)OCC#CCO	1881695535	WYUKNSWMFQQDEA-VIFPVBQESA-N	186.255	-1.112	30	10	AAEE	
C#CC(=O)NC(C)(C)[C@@H](O)C(=O)O	1881790404	KJQOYTHMAPIXAF-LURJTMIESA-N	185.179	-1.040	30	10	AAEE	
C#C[C@H](C)NC(=O)[C@@]1(O)CCNC1	1882571443	ACOGNNCJOWMNQM-IONNQARKSA-N	182.223	-1.151	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H](N)CCO	1883266972	LQRPFLLNHZTQRU-NKWVEPMBSA-N	186.211	-2.194	30	10	AAEE	
C=CC1(O)CN([C@@H](CN)C(=O)O)C1	1883357559	UIPVUBLOUQEKRZ-LURJTMIESA-N	186.211	-1.369	30	10	AAEE	
CN1C(=O)C[C@H](OCC#CCN)C1=O	1884828229	ZLHKXIWEJQGHSJ-ZETCQYMHSA-N	196.206	-1.278	30	10	AAEE	
C=CC1(NC(=O)NCC(=O)O)CNC1	1892579241	UVGZJAZODPDGLA-UHFFFAOYSA-N	199.210	-1.102	30	10	AAEE	
C#CC[C@@H](O)CNC1(C(=O)O)CNC1	1892915584	ZCRQEPSSBQILGD-SSDOTTSWSA-N	198.222	-1.613	30	10	AAEE	
CC(=O)N1CC(NC(=O)C#CCN)C1	1926289143	CBOLGMOTAOAUAD-UHFFFAOYSA-N	195.222	-1.705	30	10	AAEE	
Cn1nnnc1C(=O)[C@H](O)C=O	1929145371	OBBUGQFDEQHZIV-GSVOUGTGSA-N	170.128	-2.047	30	10	AAEE	
C#CCN(CCO)C[C@H](N)C(N)=O	1933483507	JUWBONFQYISWKA-ZETCQYMHSA-N	185.227	-2.274	30	10	AAEE	
CC(CO)(CO)[C@@H](N)C#N	1951566011	ZIJUMZKEACODJS-YFKPBYRVSA-N	144.174	-1.172	30	10	AAEE	
N[C@H](C(=O)NO)[C@H]1CCCO1	1953335787	FJFTZVIRBBCLPK-UHNVWZDZSA-N	160.173	-1.002	30	10	AAEE	
C#CCNC(=O)c1nn[nH]c1N	1953744730	FUJFLFBYVAAMIN-UHFFFAOYSA-N	165.156	-1.250	30	10	AAEE	
C#C[C@]1(O)CCN(C[C@@H](N)CCN)C1	1955338230	IYZSUXVBEBBHSA-UWVGGRQHSA-N	197.282	-1.268	30	10	AAEE	
C#C[C@@]1(O)CCN(C[C@@](C)(O)CO)C1	1956561851	VXEMALBRJVTPQZ-NXEZZACHSA-N	199.250	-1.200	30	10	AAEE	
CCn1ncc(CNC(=NC)NN)n1	1956954074	YQZBDAHVZXUMAP-UHFFFAOYSA-N	197.246	-1.163	30	10	AAEE	
C#CC(=O)N[C@]1(C)CCC(=O)NC1=O	1956987756	PRHRXCYQAUGEOI-SECBINFHSA-N	194.190	-1.069	30	10	AAEE	
C#CC[C@H](O)CNC[C@H]1COCCN1	1956991119	WLXSORRUJPKTTL-UWVGGRQHSA-N	198.266	-1.051	30	10	AAEE	
C#CC#CCNC(=O)[C@@H](N)CC(=O)O	1957136886	QJWJFLOSVQXQDL-ZETCQYMHSA-N	194.190	-1.459	30	10	AAEE	
NC1=N[C@H](S)[C@@H]2N=CNC2=N1	8582233	QODVPPGFYGRVGU-VVJJHMBFSA-N	169.213	-1.031	30	10	AAEE	
NC(N)=NC(=O)c1c[nH]cn1	73258672	WJFJUSQCAXSWCJ-UHFFFAOYSA-N	153.145	-1.177	30	10	AAEE	
COC(=O)CNC(=O)[C@@H](N)CS	83341772	KBNDQYXHDYKXQQ-BYPYZUCNSA-N	192.240	-1.467	30	10	AAEE	
CNC(=O)CN1CCNC[C@H]1C#N	85805151	KVPXORHWXAXBLB-SSDOTTSWSA-N	182.227	-1.470	30	10	AAEE	
C=CCNCC(=O)N[C@H](C)C(N)=O	86139125	JKCQIRRCOPGYBP-ZCFIWIBFSA-N	185.227	-1.248	30	10	AAEE	
CC#CCN1CC(=O)NC[C@H]1C(=O)O	230925213	FWLXJVGJQSSKOH-ZETCQYMHSA-N	196.206	-1.105	30	10	AAEE	
C[C@@H](CC(=O)NO)[C@@H](N)C(=O)O	238391401	POCFOVJFUIKJIV-WVZVXSGGSA-N	176.172	-1.070	30	10	AAEE	
N#Cc1ncn([C@@H](CN)C(=O)O)n1	301036857	ULCDKVXNGLICTL-BYPYZUCNSA-N	181.155	-1.266	30	10	AAEE	
CO[C@H]1COCC[C@@H]1N/C(N)=N/N	306379174	HQBHXLAAYIKZBF-WDSKDSINSA-N	188.231	-1.432	30	10	AAEE	
N#C[C@H]1[C@H](O)[C@H](O)O[C@H]1CO	306394612	FVQOFKFMTILVJN-DPYQTVNSSA-N	159.141	-1.803	30	10	AAEE	
C#CC(=O)NC[C@H]1CNCCN1C	306847343	LCYSYUQWQITHOA-MRVPVSSYSA-N	181.239	-1.361	30	10	AAEE	
N/N=C(\N)CN1CCC1	306952599	FBUYABYHXJPJTP-UHFFFAOYSA-N	128.179	-1.077	30	10	AAEE	
C/N=C\[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O	388034886	LBNOHWCGIXUQES-KNQOTZTCSA-N	177.200	-1.850	30	10	AAEE	
C[C@H](C=O)N1CC(=O)NC(=O)C1	575509194	MGJLJJBWLZCOSR-RXMQYKEDSA-N	170.168	-1.468	30	10	AAEE	
C#C[C@H](CO)NCCS(C)(=O)=O	718162541	AEHRCWPEOCPCQC-SSDOTTSWSA-N	191.252	-1.385	30	10	AAEE	
C1#CN[C](CN[C@@H]2CCNC2)N1	885195084	WZFSYFKEYOHWAG-SSDOTTSWSA-N	165.220	-1.461	30	10	AAEE	
CN1C#CN[C-]1C[C@@H](N)[C]1NC#CN1	885204422	AZGXDWDWPNFFNA-SSDOTTSWSA-N	189.222	-1.753	30	10	AAEE	
O[C@@H]1CNCCN(C[C]2C#CNN2)C1	885216162	PCDVTIQTJMDBDV-SECBINFHSA-N	195.246	-2.147	30	10	AAEE	
CN1C#CN[C-]1C[C@@H](O)C1CNC1	885392453	RYJYXWGIOBOSFW-MRVPVSSYSA-N	180.231	-1.100	30	10	AAEE	
C[C@@H](O)[C-]1NOC(=C2C#CNC#C2)N1	885573039	PHURZIRFXLQXOA-ZCFIWIBFSA-N	190.182	-1.282	30	10	AAEE	
CC#CC(=O)NC1=NCC(=O)N1C	912497393	GSJMIEMDSHGSSV-UHFFFAOYSA-N	179.179	-1.046	30	10	AAEE	
C#CCN(C)C[C@@H](O)CO	1333014173	PMQAHAZAFNONBG-SSDOTTSWSA-N	143.186	-1.095	30	10	AAEE	
CCN(CC(N)=O)C(=O)C#CCOC	1654543547	SVEDNKGKEPWLCS-UHFFFAOYSA-N	198.222	-1.030	30	10	AAEE	
CC(C)[C@H](CO)NC(=O)[C@H](O)C=O	1866092425	SJIVWBUSSHGUGR-NKWVEPMBSA-N	189.211	-1.321	30	10	AAEE	
N#CCONC(=O)C1(N)CC(O)C1	1883254776	BDHBEFOEDBZYQD-UHFFFAOYSA-N	185.183	-1.590	30	10	AAEE	
C#CCN1C[C@H](O)[C@@H](O)[C@@H]1C(=O)O	1883946476	WXDQYYDZKZNIHW-RRKCRQDMSA-N	185.179	-1.890	30	10	AAEE	
C#CCONC[C@@H](O)CC(=N)NO	1884122103	CQJMSJAXZFTJDC-LURJTMIESA-N	187.199	-1.152	30	10	AAEE	
NCC#CCNC(=O)[C@@H]1COCCO1	1884812744	LXQVWTCFEJQLMI-QMMMGPOBSA-N	198.222	-1.520	30	10	AAEE	
CO[C@H]1COC[C@H]1NC(=O)C#CCN	1884863749	ABLBUOPWVARULB-SFYZADRCSA-N	198.222	-1.522	30	10	AAEE	
CO[C@@H]1C[C@H]1CN=C1NCC(O)CN1	1887319793	QRQBNMHFLFEUQI-POYBYMJQSA-N	199.254	-1.069	30	10	AAEE	
C[C@@H](N)C#CC(=O)NOCC(N)=O	1889799882	QCPYQGVORFRWMA-RXMQYKEDSA-N	185.183	-2.130	30	10	AAEE	
C#CCONC(=O)C1(N)CC(CO)C1	1891089490	KJYMMSOSZOMACA-UHFFFAOYSA-N	198.222	-1.233	30	10	AAEE	
COC(=O)[C@@H](N)CC(=O)NCCC#N	1913918948	OUFDXSKNRASGTO-LURJTMIESA-N	199.210	-1.093	30	10	AAEE	
CC[C@H](O)C(=O)NCC#CCO	1923531811	AXRATYPMIXJVHO-ZETCQYMHSA-N	171.196	-1.131	30	10	AAEE	
C#C[C@@H](C)[C@@H](NN)c1nnn(C)n1	1925490245	VQYDSFBEBKFPRN-PHDIDXHHSA-N	180.215	-1.016	30	10	AAEE	
C#CC1CN(C(=O)[C@@H]2C[C@@H](O)CN2)C1	1930569900	PIRPXMBXDQNLMO-BDAKNGLRSA-N	194.234	-1.199	30	10	AAEE	
C#CCNC(=O)CN(CCN)CCO	1931894459	UEFFXDCKIHLVFS-UHFFFAOYSA-N	199.254	-2.011	30	10	AAEE	
C#CC(=O)N1CCNC[C@@H]1CO	1931913154	MNUFLMIASKJPBF-SSDOTTSWSA-N	168.196	-1.588	30	10	AAEE	
C#CCN(CCN)[C@H]1CCNC1=O	1933475453	YUTBXWSSWMDUAM-QMMMGPOBSA-N	181.239	-1.231	30	10	AAEE	
C[C@H](C#N)OCCN1CC(O)(CN)C1	1933886182	GITFICGEWJTURQ-MRVPVSSYSA-N	199.254	-1.080	30	10	AAEE	
C#C[C@H](O)[C@@H](N)C1COC1	1953189800	SJJGGSKAEGCRDF-BQBZGAKWSA-N	141.170	-1.046	30	10	AAEE	
C#CCN(CCO)C(=O)[C@H]1C[C@@H]1N	1954301967	GNABAJVQFNQRRR-YUMQZZPRSA-N	182.223	-1.212	30	10	AAEE	
CN(C)CC#CCNC(=O)CNO	1954721662	OTOKQSMJPCKFPR-UHFFFAOYSA-N	185.227	-1.354	30	10	AAEE	
C#CC(CO)(CO)N[C@H]1CCOC1	2242289665	RUOQKXZKFVHDLK-QMMMGPOBSA-N	185.223	-1.279	30	10	AAEE	
C[C@@H](C#N)S(=O)(=O)NC1CNC1	85256384	POSDDCQYAUYMQC-YFKPBYRVSA-N	189.240	-1.210	30	10	AAEE	
O=CC[C@@H](O)[C@@H](O)[C@@H](O)CO	143444350	VRYALKFFQXWPIH-NGJCXOISSA-N	164.157	-2.350	30	10	AAEE	
O[C@H]1C=C[C@H](O)[C@]2(C#C[C@H]3CO3)O[C@H]12	147324899	UIUICYCXZXXMKB-WLRJLXCNSA-N	194.186	-1.182	30	10	AAEE	
C=CCNC(=O)C(=O)N(C)CCO	170391453	SQYVWPZQFGGLAO-UHFFFAOYSA-N	186.211	-1.261	30	10	AAEE	
N#C[C@@H]1[C@H](O)[C@H](O)O[C@H](CO)[C@@H]1O	208919033	MRLNTIMLSCZGAT-CXNFULCWSA-N	189.167	-2.443	30	10	AAEE	
COC[C@@H](CCO)NC/C(N)=N/O	228414987	PGCAEPPKKJGARN-ZCFIWIBFSA-N	191.231	-1.280	30	10	AAEE	
C[C@@H](CC#N)NC(CO)(CO)CO	235073933	BXSHTCDPNKGNGT-ZETCQYMHSA-N	188.227	-1.406	30	10	AAEE	
C[C@H]1NC(=O)N(C[C@H](N)C#N)C1=O	261052428	JZRRTHURQJCGQV-RFZPGFLSSA-N	182.183	-1.222	30	10	AAEE	
N#C[C@@H]1[C@H](CO)O[C@H](O)[C@@H]1O	306394614	FVQOFKFMTILVJN-MOJAZDJTSA-N	159.141	-1.803	30	10	AAEE	
N#C[C@H]1[C@H](O)[C@@H](O)O[C@H]1CO	306394615	FVQOFKFMTILVJN-VANKVMQKSA-N	159.141	-1.803	30	10	AAEE	
CNC(=O)N(C)C(=O)/C(N)=N/O	306784887	SPKUOKLZJZCQGM-UHFFFAOYSA-N	174.160	-1.469	30	10	AAEE	
CC#CC(=O)NCc1nnn(C)n1	307401040	ANDBKKAAHYKTMH-UHFFFAOYSA-N	179.183	-1.150	30	10	AAEE	
C/N=C(/NN)NCCCc1nn[nH]n1	392579467	JBEWVGBRLRSWKP-UHFFFAOYSA-N	198.234	-1.829	30	10	AAEE	
N#CC[S@](=O)C[C@@H](O)CO	526868500	QFKSQFAFTHGASJ-RRAGMBSWSA-N	163.198	-1.388	30	10	AAEE	
C/N=C(/NC)N[C@@H](CO)CN(C)C	716774114	CDPCAAPRFQGITB-SSDOTTSWSA-N	188.275	-1.296	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H](C)NC	718142186	YBGVOPWSJMWFTH-BQBZGAKWSA-N	170.212	-1.295	30	10	AAEE	
C#C[C@@H](CO)N1CC[C@@H](N)C1=O	718161914	UFLOTPUDKKAOQM-NKWVEPMBSA-N	168.196	-1.460	30	10	AAEE	
C#C[C@@H](CO)N[C@H](CN)COC	718178728	VJOFXDHFNPUCLE-JGVFFNPUSA-N	172.228	-1.456	30	10	AAEE	
CN1C#C[C-]([C@H]2C[C@]2(CN)CO)N1	885392656	UNXOVVBLYQRAOK-APPZFPTMSA-N	180.231	-1.113	30	10	AAEE	
C[C-]1C#CN(C[C@@H](O)CN)C(=O)N1	885428549	XUXGVGBEVBGZAA-ZETCQYMHSA-N	182.203	-1.156	30	10	AAEE	
C=CC[N+]1=C=C([C@]2(O)CCNC2)NN1	885684607	NLHIGZAQDRLOQW-VIFPVBQESA-N	195.246	-1.514	30	10	AAEE	
CN1C#CN[C-]1C(=O)NC1CC(N)C1	885687626	VHCWOXACAXQGDF-UHFFFAOYSA-N	193.230	-1.465	30	10	AAEE	
CNC(=O)[C-]1C#CN([C@@H](C)C(=O)O)N1	885841139	DWDXBBZJULDFDI-YFKPBYRVSA-N	196.186	-1.481	30	10	AAEE	
C=C[C@@H](N)c1nc(=N)[nH]c(=NC)[nH]1	1882546516	ZYJCRTNJFSXJKW-SCSAIBSYSA-N	180.215	-1.066	30	10	AAEE	
C[C@H](N)C#CC(=O)NC[C@H](O)C(N)=O	1889817221	SOQLEHPGMLGEJX-WDSKDSINSA-N	199.210	-2.701	30	10	AAEE	
C#CCOC(=O)NCC1(CO)CNC1	1901392905	DLFSSHOUJWMVNH-UHFFFAOYSA-N	198.222	-1.072	30	10	AAEE	
N#CCCS(=O)(=O)N[C@H]1C[C@@H]1N	1925850861	FRURGBJQEHZINA-WDSKDSINSA-N	189.240	-1.081	30	10	AAEE	
C#C[C@]1(O)CCN(C[C@@](C)(O)CN)C1	1928983746	FSAXHYXELVYDQZ-UWVGGRQHSA-N	198.266	-1.234	30	10	AAEE	
N#CC[C@@]1(O)COC[C@@H]1N	1930142246	SXKOOBXLQFCSAS-NTSWFWBYSA-N	142.158	-1.011	30	10	AAEE	
CN=C(NC)NC[C@H]1COC[C@@H]1O	1933394010	BYWWSJOAGNKHCD-BQBZGAKWSA-N	187.243	-1.212	30	10	AAEE	
O=C1CNCCN1CC#CCO	1934385524	OKRFFXSZKUBQKO-UHFFFAOYSA-N	168.196	-1.586	30	10	AAEE	
C#C[C@H](CO)NC(=N)NC(=N)N(C)C	1934756481	FQLWHDOTYNARIQ-ZCFIWIBFSA-N	197.242	-1.409	30	10	AAEE	
C#C[C@@H](N)C(C)(CO)CO	1952045265	WOQBXDQFCCUEDA-ZCFIWIBFSA-N	143.186	-1.062	30	10	AAEE	
N[C@@H]1C[C@H]1C(=O)NCC#CC(=O)O	1954301982	GTWFOKFLFOFJSE-PHDIDXHHSA-N	182.179	-1.462	30	10	AAEE	
C#C[C@H](CO)N=c1[nH]c(CO)co1	1954313881	YNJQWRDNLAPNDD-ZCFIWIBFSA-N	182.179	-1.005	30	10	AAEE	
NC(=O)C1(O)CN(CC[C@@H]2CO2)C1	1954821738	DCGLWKJSDFSHFU-ZCFIWIBFSA-N	186.211	-1.693	30	10	AAEE	
OCC#CCN1C[C@H]2C[C@H]1[C@H](O)[C@@H]2O	1955549475	QJMCXOOFJDFTSZ-RGOKHQFPSA-N	197.234	-1.592	30	10	AAEE	
C#CC(CO)(CO)N(C)C	2242273574	SYDDCLPPJVHZNB-UHFFFAOYSA-N	143.186	-1.095	30	10	AAEE	
C#C[C@H](C)C(CO)(CO)OCCN	2242345753	ZEUCUGOKNPJBBZ-QMMMGPOBSA-N	187.239	-1.046	30	10	AAEE	
O=[N+]([O-])N=C1N[C@H]2OCCO[C@@H]2N1	4301362	IASYCZHFRDOMIH-IMJSIDKUSA-N	188.143	-1.574	30	10	AAEE	
CC(=O)NCCN[C@@H](C)/C(N)=N/O	70605594	BHQZVDXWVTUJKK-YFKPBYRVSA-N	188.231	-1.153	30	10	AAEE	
C#CCN(CC(=O)O)C(=O)CNC	86140338	AJXHNKLSOSEXQU-UHFFFAOYSA-N	184.195	-1.248	30	10	AAEE	
O[C@H]1C[C@@H](O)[C@@H](O)[C@@H]2O[C@@H]12	140853860	CLIOOMJAWYWKCV-RDQKPOQOSA-N	146.142	-1.760	30	10	AAEE	
CC[C@H]1C(=O)NCCN1/C(=N/N)NC	164718010	QZKDWQMUEDIWFS-LURJTMIESA-N	199.258	-1.354	30	10	AAEE	
C#C[C@H](C)Nc1n[nH]c(=O)[nH]c1=O	164859257	ALORZHRFXMDPCH-BYPYZUCNSA-N	180.167	-1.108	30	10	AAEE	
CN(CC=O)C1CS(=O)(=O)C1	212712509	NFQSULJCDHGJOZ-UHFFFAOYSA-N	177.225	-1.086	30	10	AAEE	
C[C@H](NC(=O)CN=C(N)N)C(=O)O	223383608	QBSXCUKSOBXVRW-VKHMYHEASA-N	188.187	-2.151	30	10	AAEE	
Cn1cnc(CN/C(N)=N/N)n1	236087607	RCCIYDGPQIEVPD-UHFFFAOYSA-N	169.192	-1.907	30	10	AAEE	
NCC#CCN(CC(N)=O)CC(N)=O	238596868	DUKJLADVGOWQOE-UHFFFAOYSA-N	198.226	-2.779	30	10	AAEE	
N#C[C@@H]1CNN(CCO)C(=O)C1	260087783	NUZFGHZAZACUBX-ZCFIWIBFSA-N	169.184	-1.145	30	10	AAEE	
N#C[C@H](N)CN1CCNC(=O)C1=O	260309855	BLSDJCXPVJSHAJ-YFKPBYRVSA-N	182.183	-2.204	30	10	AAEE	
COC[C@@H](O)[C@H](O)C[C@H](C=O)OC	379249374	UPTQDHAOFNVZLB-BWZBUEFSSA-N	192.211	-1.041	30	10	AAEE	
C/N=C(/NC)NCCCc1nn[nH]n1	392485890	DUUGDILRLDUFEB-UHFFFAOYSA-N	197.246	-1.073	30	10	AAEE	
C=CC[N+]1=C=C(CO)NN1	642813975	YGZDWVAUCFBIMT-UHFFFAOYSA-N	140.166	-1.246	30	10	AAEE	
NCC1CN(C(=O)[C-]2C#CON2)C1	642846202	UZDDGLLUKBRJRH-UHFFFAOYSA-N	180.187	-1.569	30	10	AAEE	
C[C@H](NC(=O)[C-]1C#CON1)[C@@H](C)N	642853787	LJCAMIPYZNFVMG-RITPCOANSA-N	182.203	-1.134	30	10	AAEE	
C#CC[C@H](N)[C@@H](O)C1=C=NN(C)N1	642865943	DEEDZPPGEUNRTL-POYBYMJQSA-N	180.211	-1.384	30	10	AAEE	
Cn1ncc(C#C[C@]2(O)CCNC2)n1	708141627	SYQQLMGERARKBD-VIFPVBQESA-N	192.222	-1.109	30	10	AAEE	
CNCCN=C1NC(=O)C(=O)N1	722113984	HBTHZLMSFCKGKS-UHFFFAOYSA-N	170.172	-2.192	30	10	AAEE	
C[n+]1nn[nH]c1[C@@H](O)[C@@H]1C=C[S+]=C1	725597452	YBGJAMFEWGEDNM-RITPCOANSA-O	198.251	-1.309	30	10	AAEE	
CN1N[C]=C=C1[C@@H](NN)[C-]1NC#CN1	885206725	WNEUIMHADYMPGE-SSDOTTSWSA-N	190.210	-2.331	30	10	AAEE	
C[C@@H](NC(=O)[C]1C#CNN1)C(N)=S	885218676	BPJFKBYFLRQOHR-SCSAIBSYSA-N	197.243	-1.622	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@@H](C)CO	1880289860	VFZCNTNSOQCNLJ-WDSKDSINSA-N	158.201	-1.003	30	10	AAEE	
O=CN[C@H](CC#CCO)C(=O)O	1880678576	PYZHULVKRXIUEA-ZCFIWIBFSA-N	171.152	-1.429	30	10	AAEE	
C#CC(=O)[C@@H](O)[C@H]1CNCCO1	1881509351	BWIPVZHAJVVUTG-HTQZYQBOSA-N	169.180	-1.462	30	10	AAEE	
C#CC(=O)N=c1nc(CN)[nH]n1C	1882544268	USIKWPMZJABAAI-UHFFFAOYSA-N	179.183	-1.733	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H](N)CCO	1883255719	LQRPFLLNHZTQRU-RNFRBKRXSA-N	186.211	-2.194	30	10	AAEE	
C=C[C@H](O)CNCc1nc(=O)o[nH]1	1883343847	STZFGZGPDBXPBI-YFKPBYRVSA-N	185.183	-1.001	30	10	AAEE	
C=C[C@@H](NC(=O)c1nn[nH]n1)C(=O)O	1886030912	DVGBFKBEIYVCPL-GSVOUGTGSA-N	197.154	-1.431	30	10	AAEE	
C=C[C@@H](O)[C@@H](N)CS(C)(=O)=O	1886373072	RGUVDLPBGQDWNX-NTSWFWBYSA-N	179.241	-1.095	30	10	AAEE	
CO[C@@H]1C[C@@H]1CN=C1NC(=O)C(=O)N1	1887308836	YLDVCMJFLDYNOC-RFZPGFLSSA-N	197.194	-1.377	30	10	AAEE	
C#CCNC(=O)CCN1C[C@@H](N)C1=O	1887686474	AGOOJTSFMSFRGQ-SSDOTTSWSA-N	195.222	-1.705	30	10	AAEE	
CC#CCNCC(=O)NOCCO	1887738819	DMDYLXJUIULZKY-UHFFFAOYSA-N	186.211	-1.361	30	10	AAEE	
N#CCNC(=O)CN1CC([N+](=O)[O-])C1	1892485249	YWTSMHSRCOEOAV-UHFFFAOYSA-N	198.182	-1.413	30	10	AAEE	
C=C1COC[C@@H]1NC[C@@H](N)C(=O)O	1918843558	KVTNYZUIPYVZCB-RQJHMYQMSA-N	186.211	-1.057	30	10	AAEE	
C#CC1(O)CN(C(=N)NC#N)C1	1921804491	ILNZYNHGECDSGW-UHFFFAOYSA-N	164.168	-1.328	30	10	AAEE	
CC#CC(=O)NC1(C(=O)O)COC1	1932897581	UUEBSNNALVGQHH-UHFFFAOYSA-N	183.163	-1.021	30	10	AAEE	
Cn1c(=O)ccn(CC#CCO)c1=O	1934405377	WCMMEWQNEPGQHM-UHFFFAOYSA-N	194.190	-1.457	30	10	AAEE	
CN(O)C(=O)C[C@]1(O)CCNC1	1953514195	CRYDIUMJAMIFBS-SSDOTTSWSA-N	174.200	-1.052	30	10	AAEE	
C#C[C@@H](CO)NC[C@H]1COCCN1	1954094564	XIYMWZNQNPYVIX-IUCAKERBSA-N	184.239	-1.442	30	10	AAEE	
C#CC#CCN1C(=O)NC(=O)C1=O	1954173117	HOEIVGLYWQDKCM-UHFFFAOYSA-N	176.131	-1.299	30	10	AAEE	
CNC(=O)C1CN(CC#CCO)C1	1954823281	DTFSIQNJUOPZAM-UHFFFAOYSA-N	182.223	-1.340	30	10	AAEE	
C#CC[C@H](CO)NC(=O)N1CC(N)C1	1955677486	NUPPZWSKYULEIS-MRVPVSSYSA-N	197.238	-1.277	30	10	AAEE	
C#CCOC(=O)N=c1nnn(C)[nH]1	1963993052	JVVYBSTVXKXQSL-UHFFFAOYSA-N	181.155	-1.186	30	10	AAEE	
O=C(CCO)NCC#CCCO	2209004626	IFEXINRFDNZFBR-UHFFFAOYSA-N	171.196	-1.129	30	10	AAEE	
CN=C(NN)NC1(C(N)=O)CC(C)C1	2210073088	VCBMHRAMYZGZOD-UHFFFAOYSA-N	199.258	-1.321	30	10	AAEE	
N#CCN1CCOC[C@H]1C(N)=O	126724779	YELGOIXLVOIWJB-LURJTMIESA-N	169.184	-1.304	30	10	AAEE	
N/N=C/CO	146774787	ARFDSUGUEVJEDK-DAFODLJHSA-N	74.083	-1.077	30	10	AAEE	
N/N=C/[C@@H](O)c1cc(CO)[nH]n1	238551787	PAEJJLLJTKVMKW-ONJTYKPQSA-N	170.172	-1.120	30	10	AAEE	
Cn1cnc(CCN/C(N)=N/N)c1	306182391	XGNRPWYQLSSTLB-UHFFFAOYSA-N	182.231	-1.259	30	10	AAEE	
C#C[C@](C)(O)[C@@H](O)CO	306657056	HRDGYSYQBJXOAL-WDSKDSINSA-N	130.143	-1.276	30	10	AAEE	
C[C@H](S)C(=O)N[C@@H]1CONC1=O	306757907	TWNDXAVAAMSDLL-IUYQGCFVSA-N	190.224	-1.149	30	10	AAEE	
CNC(=O)C[C@@H](C)N/C(=N/N)NC	307160531	WITQEDQYOMCIEK-RXMQYKEDSA-N	187.247	-1.450	30	10	AAEE	
CNS(=O)(=O)CC(=O)NO	307575785	JGXAIFUZGLQNCD-UHFFFAOYSA-N	168.174	-1.959	30	10	AAEE	
CO[C@@H]1O[C@H](C=O)[C@H](O)[C@@H]1O	307584615	IWJRZZLWGCYUKX-DPYQTVNSSA-N	162.141	-1.722	30	10	AAEE	
CC(=O)N[C@@H]([C@H](O)CO)[C@@H](O)C=O	308069217	HVDUNWHYMNKHNB-RRKCRQDMSA-N	191.183	-2.596	30	10	AAEE	
C#CCNC(=O)CNC(=O)CNC	308755872	WILJQEBRSPKIBR-UHFFFAOYSA-N	183.211	-1.929	30	10	AAEE	
OCC[C@@H](O)C#C[C@H](O)CCO	381840490	KKPLECORRNXQNL-YUMQZZPRSA-N	174.196	-1.524	30	10	AAEE	
C#CC[C@H](CO)N[C@@H]1COC[C@H]1O	717700292	XSHWTDBYVVDXQG-IWSPIJDZSA-N	185.223	-1.280	30	10	AAEE	
C#CC[C@H](N)C(=O)NC[C@H](O)CC#C	717915958	KJNCJINAUFCOOS-BDAKNGLRSA-N	194.234	-1.163	30	10	AAEE	
C#C[C@@H](CO)NC(=O)COC	718133172	FXOJIJMUEXETSP-LURJTMIESA-N	157.169	-1.257	30	10	AAEE	
C[C@H](N)CCN=C1NC(=O)C(=O)N1	722113205	MXAXXTXZEXIJRB-BYPYZUCNSA-N	184.199	-1.674	30	10	AAEE	
C#CCONC(=O)[C@H]1CN(C)C(=O)N1	855606600	OCVTZBABYXABEJ-ZCFIWIBFSA-N	197.194	-1.309	30	10	AAEE	
CN1C#CN[C-]1O[C@H]1CNOC1	885305978	AYIYEFDBSXEYAZ-LURJTMIESA-N	168.176	-1.193	30	10	AAEE	
N[C@H](CN1C#CNN1)[C@H]1CCOC1	885408507	KPTJGDMVHOTVMI-JGVFFNPUSA-N	182.227	-1.407	30	10	AAEE	
C[C@H](O)C(=O)N[C@@H](C)[C-]1C#CON1	885448967	UMZZUDWDMNQHAO-WDSKDSINSA-N	183.187	-1.100	30	10	AAEE	
C[C-]1NC#C/C(=C2\NC#CNC2=N)N1	885505444	QKPLDJOWMGCXBP-BQYQJAHWSA-N	186.198	-1.050	30	10	AAEE	
O=C(CCN1C#CNN1)N1CC(O)C1	885802577	BPNBYIDMARYWRQ-UHFFFAOYSA-N	196.210	-2.177	30	10	AAEE	
C[C@@H]1C[C@@H](O)CN1C(=O)[C-]1C#CON1	885802613	IFDWATAEQMXZNU-RNFRBKRXSA-N	195.198	-1.004	30	10	AAEE	
C#C[C@H](CO)NC(=O)Cn1ncnn1	1528469848	HGCCXBXVFPXMRO-ZCFIWIBFSA-N	195.182	-2.217	30	10	AAEE	
CN(CCNCC#N)C(=O)C(N)=O	1691457220	YCMSTNDARVYZPF-UHFFFAOYSA-N	184.199	-1.957	30	10	AAEE	
C#C[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O	1881223835	ZLXSYRWXNYWIHR-XVMARJQXSA-N	170.212	-1.168	30	10	AAEE	
O=CCN1C[C@H](O)[C@H](O)[C@@H]1CF	1881588234	KPZLBKFYFKHAHC-LYFYHCNISA-N	177.175	-1.439	30	10	AAEE	
OCC#CCN1C[C@@H](O)CC12CNC2	1886857828	XEBBPYVVKLMGGB-VIFPVBQESA-N	196.250	-1.609	30	10	AAEE	
C#CCOC(=O)C(N)(CO)CO	1892574761	LISAJNCRGSQPGW-UHFFFAOYSA-N	173.168	-2.155	30	10	AAEE	
C#CCNC(=O)CN(CCN)OCC	1922321597	OXWHYWVSTIIBNR-UHFFFAOYSA-N	199.254	-1.052	30	10	AAEE	
OC[C@H](O)CN=C1N[C@@H]2C[C@H]2N1	1923827492	CUHBRUJRMZBKGF-HSUXUTPPSA-N	171.200	-1.971	30	10	AAEE	
N#C[C@@]1(NCCCO)COC[C@H]1N	1930129586	DACZSYSNTSIWPN-HTQZYQBOSA-N	185.227	-1.422	30	10	AAEE	
COC[C@H](N)C(=O)NOCC#N	1930368618	VSJNSWZBAZAXRA-YFKPBYRVSA-N	173.172	-1.469	30	10	AAEE	
O=C(O)C1CN(CC#CCO)C1	1934403726	LILWXWMQCHUPDR-UHFFFAOYSA-N	169.180	-1.002	30	10	AAEE	
OC[C@@]1(O)CCN(C[C@@H]2CO2)C1	1953617834	LVYGLTWDXBBTRJ-HTQZYQBOSA-N	173.212	-1.186	30	10	AAEE	
C=C1C[C@@H]1C(=O)N[C@@H](CN)CO	2208859348	KCGUETNAEOKHQN-BQBZGAKWSA-N	170.212	-1.002	30	10	AAEE	
C=C[C@@H](O)CN1CC(O)(CCO)C1	2241808471	LDMNOTXANCRWJT-MRVPVSSYSA-N	187.239	-1.038	30	10	AAEE	
C#CCN[C@@H]1CC(=O)N(C)C1=O	36850738	XSJBOTIAWCVAJK-ZCFIWIBFSA-N	166.180	-1.034	30	10	AAEE	
CCOC(=O)CN(O)C(=O)CN	38973407	JHMVDDLQWCBCOD-UHFFFAOYSA-N	176.172	-1.274	30	10	AAEE	
N#CCS(=O)(=O)N[C@@H]1CCNC1	83921292	FVTXZHAKZAYQGJ-ZCFIWIBFSA-N	189.240	-1.209	30	10	AAEE	
CNC1=C(Cl)C(=O)C(=O)NC1=O	169419565	WWCCETVMJFJMER-UHFFFAOYSA-N	188.570	-1.118	30	10	AAEE	
CC1=C[C@H](O)[C@@H](O)[C@@H](O)C1=O	169605643	YNPFEYUTCGDFDD-JHYUDYDFSA-N	158.153	-1.402	30	10	AAEE	
CNS(=O)(=O)CC(=O)/C=C(\C)N	206892444	XHMQWYTYNQYUMV-HWKANZROSA-N	192.240	-1.033	30	10	AAEE	
N/C(CNC[C@@]1(O)CCOC1)=N\O	227166837	LDRAOSKFWIEPQZ-ZETCQYMHSA-N	189.215	-1.526	30	10	AAEE	
C[C@H](C#N)N1CCNC[C@H]1C(N)=O	251026499	HCIRUJHMPYOREB-RQJHMYQMSA-N	182.227	-1.342	30	10	AAEE	
O=CCN1C[C@@H](O)[C@H](CO)C1	306253667	KTHRWWQKHQZPEE-NKWVEPMBSA-N	159.185	-1.530	30	10	AAEE	
C#CCOC(=O)CNC(N)=O	307666037	BOJROBYJUBJMPV-UHFFFAOYSA-N	156.141	-1.169	30	10	AAEE	
CN1NC[C@@H]2NC[C@@H](C#N)C(=O)[C@H]21	307751054	MGXMBXOGEJUYPH-VQVTYTSYSA-N	180.211	-1.514	30	10	AAEE	
CNC(=O)CN(CCO)CCC#N	308181081	GIPSQECHUFBGPB-UHFFFAOYSA-N	185.227	-1.060	30	10	AAEE	
CCB1OC[C@H]([C@H](O)[C@@H](O)CO)O1	308197687	NSQAZUVWMSDSMO-RRKCRQDMSA-N	190.004	-1.376	30	10	AAEE	
NC(=O)CN1N=NC(=NO)C1=O	383479362	UUNQWGDYYPINKX-UHFFFAOYSA-N	171.116	-1.531	30	10	AAEE	
C=CCNC(=O)COC[C@H](N)CO	388166987	SBEGIOINEFLWDH-SSDOTTSWSA-N	188.227	-1.375	30	10	AAEE	
O=C[C@H](O)C(=O)[C@@H](O)[C@H](O)C(=O)O	388359333	SFORNVKOZQNZEJ-RMXLIXJLSA-N	192.123	-3.078	30	10	AAEE	
C#CCNC(=O)C1=C=C(CN)ON1	642864564	IQDVMLVVHXYOAS-UHFFFAOYSA-N	179.179	-1.404	30	10	AAEE	
COC(=O)[C@H](O)CN(C)CC=O	714682037	MZJVLMKTPVTIFZ-ZCFIWIBFSA-N	175.184	-1.349	30	10	AAEE	
COCC#CCNC[C@H](O)[C@@H](C)O	717423576	SBSVPKOCNMHPKO-BDAKNGLRSA-N	187.239	-1.033	30	10	AAEE	
C[C@@H](ONC(=O)C#CCN)C(=O)O	717542972	DVWBXZZEPGGTKU-RXMQYKEDSA-N	186.167	-1.531	30	10	AAEE	
N#CCNC(=O)CNC/C=C\CO	717554523	CHVKOORRBLRJPV-UPHRSURJSA-N	183.211	-1.236	30	10	AAEE	
C#CC[C@@H](CO)NCC1(CO)COC1	717740915	UQUSDSIJPDRDAP-VIFPVBQESA-N	199.250	-1.031	30	10	AAEE	
CC#CC[C@H](CO)N1C[C@H](N)C1=O	717757508	BVMFHDBWNTXORS-SFYZADRCSA-N	182.223	-1.070	30	10	AAEE	
C#CC[C@@H](CO)N[C@H](C)C(N)=O	717840288	HCLMHBPFZDTXMP-RQJHMYQMSA-N	170.212	-1.166	30	10	AAEE	
C#C[C@@H](CO)NC(=O)CN(C)C	718138815	DNKTXBVVYMCOTM-ZETCQYMHSA-N	170.212	-1.342	30	10	AAEE	
C=C[C@H](CO)NC(=N)NN	718192859	HDDNGAHILBQNHJ-SCSAIBSYSA-N	144.178	-1.479	30	10	AAEE	
C=CCC1(O)CN(C[C@H](O)CO)C1	720915216	PWERXYAQNPUCMC-QMMMGPOBSA-N	187.239	-1.038	30	10	AAEE	
O=C(C[C]1C#CNN1)N1CC(CO)C1	885212842	QDEDESGIEKRKNK-UHFFFAOYSA-N	194.214	-1.572	30	10	AAEE	
CC(C)[C@@H](N)C(=O)C1=C=[N+](C)NN1	885411572	IGVCRJCFRXWBNU-SSDOTTSWSA-N	183.235	-1.243	30	10	AAEE	
C#CC[C@@H](N)C(=O)NC1=C=[N+](C)NN1	885614904	ODBXBMVSPKIJEK-ZCFIWIBFSA-O	194.218	-2.371	30	10	AAEE	
CC1=C(C(=O)N[C@H](C)CO)C#CNN1	885756168	FESXZKWHMCGPKI-ZCFIWIBFSA-N	195.222	-1.174	30	10	AAEE	
CON=CC(=O)N[C@@H](C#N)CO	1329326914	YVQXTCKDIAKXHN-YFKPBYRVSA-N	171.156	-1.381	30	10	AAEE	
N#CCC1(O)CN([C@@H]2CCNC2=O)C1	1654251107	BGVKCKBSLBEHBE-SSDOTTSWSA-N	195.222	-1.165	30	10	AAEE	
NCC#CCO[C@H]1CCNC1=O	1880675130	USSALLLOFLUOTI-ZETCQYMHSA-N	168.196	-1.146	30	10	AAEE	
C=C[C@H](N)C(=O)N(C)CC(N)=O	1880958128	GBQNSVCFZMQIBH-YFKPBYRVSA-N	171.200	-1.557	30	10	AAEE	
N#CCN1C[C@H](O)[C@H](O)[C@H]1CF	1881588335	LVNZGLVBBLRBKW-DSYKOEDSSA-N	174.175	-1.115	30	10	AAEE	
C#CCC(=O)[C@H](O)[C@H]1CNCCO1	1883927684	DHXAJRPHABJSRT-BDAKNGLRSA-N	183.207	-1.072	30	10	AAEE	
C[C@H]1C[C@@]1(N)C(=O)NCC#CC(=O)O	1885151599	APDVAAPVJROHIK-RCOVLWMOSA-N	196.206	-1.072	30	10	AAEE	
CN=C(NN)NC[C@H]1CCN(C)C1=O	1891722279	VIAHBOOCUAHOMI-ZCFIWIBFSA-N	199.258	-1.497	30	10	AAEE	
OCC#CCCN=C1NCCN1	1892469119	FDXMWUMVPHXJSH-UHFFFAOYSA-N	167.212	-1.079	30	10	AAEE	
N#CC[C@H](O)CN1CCOC[C@H]1CN	1903899844	PWTHVFGFXOVBOV-BDAKNGLRSA-N	199.254	-1.080	30	10	AAEE	
CC#CC(=O)N[C@@H](CO)CCO	1923708476	IEPBRBVDHQKEAD-SSDOTTSWSA-N	171.196	-1.131	30	10	AAEE	
N#CC1CC(O)(CNCC(N)=O)C1	1928649357	UNVOHYLISJLQTE-UHFFFAOYSA-N	183.211	-1.274	30	10	AAEE	
NC(=O)N1CCN(CC#CCO)CC1	1934403874	MIVOZKGMTXNZLS-UHFFFAOYSA-N	197.238	-1.322	30	10	AAEE	
N#C[C@@H]1C[C@]1(N)c1nn[nH]n1	1953022413	UEPLIKZWSZUPFV-WVZVXSGGSA-N	150.145	-1.103	30	10	AAEE	
CC#CCNC(=O)[C@@H](N)[C@@H](C)O	1953764745	ODIQMBHPHUAPDE-RQJHMYQMSA-N	170.212	-1.166	30	10	AAEE	
C#CC(=O)N1C[C@@H]2C[C@H](O)[C@H](O)[C@H]1C2	1957059607	DBPSLGDRDQITNO-PYHGXSLLSA-N	195.218	-1.038	30	10	AAEE	
NCC#CC(=O)N=c1nc[nH]s1	2209092472	LTGFFDITUVYABZ-UHFFFAOYSA-N	182.208	-1.139	30	10	AAEE	
C#CC[C@@H](CO)N=c1[nH]nc(CO)o1	2242449484	PCKGTNNIJZWKGN-LURJTMIESA-N	197.194	-1.220	30	10	AAEE	
O=C[C@@H](O)[C@@H]1OC(=O)[C@@H](O)[C@@H]1O	11616543	UYUXSRADSPPKRZ-STGXQOJASA-N	176.124	-2.807	30	10	AAEE	
CC[C@H](NN=C(N)N)C(=O)O	28240550	DJCOQURDTBKSIU-VKHMYHEASA-N	160.177	-1.372	30	10	AAEE	
O=C[C@@H](O)[C@@H]1OC[C@H](O)[C@H]1O	33789788	WZYRMLAWNVOIEX-MOJAZDJTSA-N	162.141	-2.333	30	10	AAEE	in-vitro
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CCO	33903151	YTDXCLRWYXTNRN-DBRKOABJSA-N	194.183	-2.989	30	10	AAEE	
N/C(CNC[C@H]1COCCO1)=N\O	70607214	VIAPZWRGSNFOQW-LURJTMIESA-N	189.215	-1.262	30	10	AAEE	
CS(=O)(=O)CC[S@@](=O)CC=O	85352315	NRHWUYBMFCHIMB-SNVBAGLBSA-N	198.265	-1.021	30	10	AAEE	
NNOC(=O)CCN1CC[C@H](O)C1	85496637	SDCVAFMAMVXODD-LURJTMIESA-N	189.215	-1.635	30	10	AAEE	
C#CC[C@H](N)C(=O)NCC(=O)N(C)C	128207682	UJUAKHPKQGJFIH-ZETCQYMHSA-N	197.238	-1.459	30	10	AAEE	
C#CC(=O)N[C@@H](CC(=O)O)C(=O)O	166442836	PALSJFZFRZKAJP-BYPYZUCNSA-N	185.135	-1.336	30	10	AAEE	
C[C@H](OS(=O)(=O)O)[C@@H](O)C=O	238463804	RBZWZBIJVBFPJM-IMJSIDKUSA-N	184.169	-1.246	30	10	AAEE	
O=C1O[C@H]([C@H](O)/C=N/O)[C@H](O)[C@H]1O	257455233	JKYNBRLJHNLHLB-ZNQLNOMVSA-N	191.139	-2.546	30	10	AAEE	
COCC[C@H](CO)NC/C(N)=N/O	300849370	KTINOIHXURCUJG-ZCFIWIBFSA-N	191.231	-1.280	30	10	AAEE	
N#CCNC(=O)c1nc(=O)[nH][nH]1	306340519	KWCCNHRIGWELOZ-UHFFFAOYSA-N	167.128	-1.649	30	10	AAEE	
C#CCONC(=O)[C@H]1CNCCO1	306381047	KLAIQJJBFIOCHJ-SSDOTTSWSA-N	184.195	-1.344	30	10	AAEE	
C=C1C[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	307137517	XFDKPKMNPWFPCL-VGRMVHKJSA-N	174.196	-1.363	30	10	AAEE	
CN/C(=N\N)N[C@@H]1CCC(=O)N[C@H]1C	307319004	RTDSMSBMWVJKOG-NTSWFWBYSA-N	199.258	-1.308	30	10	AAEE	
CO[C@H]1O[C@H](CO)[C@@H](N)[C@H]1S	307575736	KZUMKOKRIRHWNV-KAZBKCHUSA-N	179.241	-1.024	30	10	AAEE	
CON=CC[C@@H](O)[C@@H](O)[C@H](O)CO	308163991	PGFMHBOWDLRLOE-FSDSQADBSA-N	193.199	-1.916	30	10	AAEE	
CNC(=O)CNC(=O)C(C#N)=NOC	308369094	OKTOHYXZEPNPPK-UHFFFAOYSA-N	198.182	-1.625	30	10	AAEE	
C#CCONC(=O)[C@@H]1CNC[C@H]1OC	690129933	SBGLQYYZIRQNDX-HTQZYQBOSA-N	198.222	-1.098	30	10	AAEE	
C=CC[C@H](CO)NC1=NC[C@@H](O)CN1	692028215	DGYASGQWSJNTNQ-SSDOTTSWSA-N	199.254	-1.167	30	10	AAEE	
COCC#CCNC(C(N)=O)C(N)=O	695829375	BIGJPANBULFPFS-UHFFFAOYSA-N	199.210	-2.435	30	10	AAEE	
C#CCONC(=O)[C@@H]1CNCCOC1	700381765	ODBOYOCRMMAUSO-MRVPVSSYSA-N	198.222	-1.097	30	10	AAEE	
C#CCCOC(=O)CNCC(N)=O	706571642	KUENAKOFQLAICS-UHFFFAOYSA-N	184.195	-1.372	30	10	AAEE	
C#C[C@@]1(O)CCCN(CC(N)=O)C1	708114779	RGCSNVUQCIRAQE-SECBINFHSA-N	182.223	-1.068	30	10	AAEE	
C#CC[C@@H](O)CNC(=O)CC(=O)O	717914441	YGXFKDHCNHNTMM-ZCFIWIBFSA-N	185.179	-1.039	30	10	AAEE	
OC[C@H](O)CN1C#CNN1	885231205	UEVRVFVLQAGBFL-RXMQYKEDSA-N	143.146	-2.417	30	10	AAEE	
CN1C#CN[C-]1N1CC(C)(O)C1	885288831	YHLWVPKGBYPSDC-UHFFFAOYSA-N	166.204	-1.047	30	10	AAEE	
O=C(O)C1=C=C(CN2C#CNN2)ON1	885663552	OPZAWXFWOFPYKM-UHFFFAOYSA-N	194.150	-1.784	30	10	AAEE	
CN1N=C=C(C(=O)[C@@H]2COCCN2)N1	885802883	WRVXPLKJHYANSB-ZETCQYMHSA-N	196.210	-1.538	30	10	AAEE	
CN(CC#N)CCNC(=O)C(N)=O	1663267331	XRJFGWRUPTXSJH-UHFFFAOYSA-N	184.199	-1.957	30	10	AAEE	
C#CCNS(=O)(=O)CC1CNC1	1881272670	XLNDWYRPEYQPJU-UHFFFAOYSA-N	188.252	-1.242	30	10	AAEE	
C#CCNC(=O)CNC(=N)N(C)C	1882885610	XZNRMGZUAZXFBB-UHFFFAOYSA-N	182.227	-1.178	30	10	AAEE	
C[C@H](C#CC(=O)O)NC(=O)[C@@H](C)N	1889749765	GRHSOJLJUAGEQN-PHDIDXHHSA-N	184.195	-1.074	30	10	AAEE	
C[C@@H](C#CC(=O)O)NC(=O)CON	1889750750	RNZRXSIEGUDCMS-YFKPBYRVSA-N	186.167	-1.531	30	10	AAEE	
C[C@@H](N)C#CC(=O)N(C)CC(N)=O	1889815649	BDSBPSAIALALTN-ZCFIWIBFSA-N	183.211	-1.719	30	10	AAEE	
C#CC[C@@H](NC)[C@H](O)c1nnnn1C	1892639577	KVEFIQOQWYJIPI-RQJHMYQMSA-N	195.226	-1.145	30	10	AAEE	
C#CC1(O)CN(C(=O)C=CCN)C1	1917125291	VKRSNQWXRFQMBY-UHFFFAOYSA-N	180.207	-1.292	30	10	AAEE	
C#CC[C@@H](N)CN=c1ncn(C)[nH]1	1929099696	HLFDZPDQGIRPKG-SSDOTTSWSA-N	179.227	-1.001	30	10	AAEE	
C#CC(=O)N1C[C@H](N)C[C@@H](C(N)=O)C1	1931137005	FAXKSCMZIOAILZ-RNFRBKRXSA-N	195.222	-1.719	30	10	AAEE	
C#CCN(CCN)S(N)(=O)=O	1933475830	CRQYONRRSAHIAS-UHFFFAOYSA-N	177.229	-1.916	30	10	AAEE	
C=CCONC(=O)CN1CC(N)C1	1953973246	FYOQCZBZQSVIOV-UHFFFAOYSA-N	185.227	-1.137	30	10	AAEE	
C[C@@H](NC(=O)CC#N)C1(O)CNC1	1954231239	GPLWLCSWSITMRL-ZCFIWIBFSA-N	183.211	-1.261	30	10	AAEE	
O=C1C[C@H](NCC#CCO)CCN1	1954485454	MPESWCYNASFRFA-MRVPVSSYSA-N	182.223	-1.150	30	10	AAEE	
NCC#CC(=O)NCc1nc(=O)o[nH]1	1956978593	MCYOWXODSOYQOM-UHFFFAOYSA-N	196.166	-2.059	30	10	AAEE	
C=CCN(OC)C(=O)[C@@H](O)CN	2241795549	CMXVNNQPNIOMCB-LURJTMIESA-N	174.200	-1.118	30	10	AAEE	
N#CCCNC(=O)CN1CC(O)C1	70797996	JGKYVZDYYKNCKY-UHFFFAOYSA-N	183.211	-1.307	30	10	AAEE	
Cn1c(C#N)c(N)c(=O)n(C)c1=O	75569753	WJKYZKBBDWKAPP-UHFFFAOYSA-N	180.167	-1.462	30	10	AAEE	
OC[C@H]1O[C@@H](S)[C@H](O)[C@H](O)[C@@H]1O	78827559	JUSMHIGDXPKSID-UKFBFLRUSA-N	196.224	-2.284	30	10	AAEE	
C[C@H](CO)N/C(N)=N/N	82955467	IPMAILAYAXZASH-GSVOUGTGSA-N	132.167	-1.855	30	10	AAEE	
C[C@H](N)[C@H](O)C=O	145971469	DNQYOBWUJOGXAC-IUYQGCFVSA-N	103.121	-1.107	30	10	AAEE	
Cn1cnc(C(=O)NC/C(N)=N/O)c1	236083745	GBEMJNKZSOSEKD-UHFFFAOYSA-N	197.198	-1.104	30	10	AAEE	
CO[C@H](C=O)O[C@H](CO)[C@@H](O)C=O	238388833	ZSBWXXQUYLHLOQ-XVMARJQXSA-N	192.167	-1.905	30	10	AAEE	
C#C[C@@](C)(O)[C@@H](O)CO	306279605	HRDGYSYQBJXOAL-NTSWFWBYSA-N	130.143	-1.276	30	10	AAEE	
C#CCOC(=O)[C@@H]1CNC(=O)N1	307402855	IOKXYLSHHLHUIO-YFKPBYRVSA-N	168.152	-1.156	30	10	AAEE	
N#CC[C@H](O)[C@H](O)[C@@H](O)CO	307653486	LIIHMSMDPAOVRK-ZLUOBGJFSA-N	161.157	-2.025	30	10	AAEE	
C#CCNC(=O)CNC(=O)COC	308273132	TZXKZHIPNBCOAW-UHFFFAOYSA-N	184.195	-1.502	30	10	AAEE	
C#CCNC(=O)CNCCN(C)C	308285091	AOIFFADYYAOOQY-UHFFFAOYSA-N	183.255	-1.113	30	10	AAEE	
CNCC1=N/C(=C2\C#CON2)NO1	642839498	TVXGBXNYWAGYPN-ALCCZGGFSA-N	180.167	-1.196	30	10	AAEE	
NCc1noc(CN2NC#CN2)n1	642840560	HJHWVQXJALZHTM-UHFFFAOYSA-N	180.171	-1.729	30	10	AAEE	
N#CCC(=O)N1C[C@H](CO)[C@@H](CO)C1	704720510	ROGZCHANVTVVKY-HTQZYQBOSA-N	198.222	-1.041	30	10	AAEE	
C[C@H](C(=O)NCC#CCO)C1CNC1	717481846	SNTQXKYQRUKWIY-QMMMGPOBSA-N	196.250	-1.046	30	10	AAEE	
C[C@@H](CO)NCC#CCO	717543501	LEWZEQNUHOYSII-ZETCQYMHSA-N	143.186	-1.048	30	10	AAEE	
C#CC[C@@H](CO)N[C@@H]1CC(=O)NC1=O	717700629	ZJKYZCIXRFUDJO-NKWVEPMBSA-N	196.206	-1.625	30	10	AAEE	
C#C[C@@H](CO)NC[C@@H](C)O	718184640	MTUKQVQZMUVSJZ-RQJHMYQMSA-N	143.186	-1.049	30	10	AAEE	
CN1C#CN[C-]1[C@H](N)CC(N)=O	885298883	GFPDPZIUHNPACP-RXMQYKEDSA-N	167.192	-1.868	30	10	AAEE	
CC(=O)C1=C=NNN1[C@@H](C)C(N)=O	885404989	DASLLIPUHGTGQQ-BYPYZUCNSA-N	182.183	-1.262	30	10	AAEE	
NCC1=C=[N+]([C@H]2CCCNC2=O)NN1	885767884	XBLVHFHVJJFKEF-ZETCQYMHSA-O	196.234	-2.187	30	10	AAEE	
C=C[C@@H](O)C(=O)N[C@]1(C)CCNC1=O	889028699	GFHHYCBODBYRSK-HZGVNTEJSA-N	198.222	-1.072	30	10	AAEE	
N[C@@H]1CN(CC[C@@H]2CO2)C(=O)NC1=O	953073847	SJZNQSYBBQCBSQ-PHDIDXHHSA-N	199.210	-1.346	30	10	AAEE	
C=C[C@H](O)CN1C[C@@H](CO)[C@@H](O)C1	1253572120	LRBBJXSXDSSEOX-CIUDSAMLSA-N	187.239	-1.182	30	10	AAEE	
C[C@H](C(=O)N(C)O)N1CC(N)C1	1881081628	SQFYJAYMMXNODQ-RXMQYKEDSA-N	173.216	-1.135	30	10	AAEE	
C=CC[C@H](CN)NS(=O)(=O)NC	1881316883	KZFNGWRKHIVANI-ZCFIWIBFSA-N	193.272	-1.056	30	10	AAEE	
C=C[C@@H](N)C(=O)N(C)CCC(N)=O	1882538899	QPGGTPGUGVEPOB-ZCFIWIBFSA-N	185.227	-1.167	30	10	AAEE	
C#CCNC(=O)CN[C@@H]1CN[C@@H]1C	1882883984	DZTKFTKQXSNWOA-HTQZYQBOSA-N	181.239	-1.314	30	10	AAEE	
C#CCOCCN[C@H]1COC[C@H]1N	1882958348	HWNQBHXLUWIEFM-BDAKNGLRSA-N	184.239	-1.048	30	10	AAEE	
CC#CC(=O)NCC1(CO)CNC1	1884007591	IOGLFCUDLFLDPC-UHFFFAOYSA-N	182.223	-1.292	30	10	AAEE	
N[C@H]1CN(CC#CCO)CC[C@@H]1CO	1885208601	MUNUNVLCIGIRDB-ZJUUUORDSA-N	198.266	-1.376	30	10	AAEE	
C=C[C@@H](N)C(=O)N1CC(C(=O)NC)C1	1886069088	CDPQGWUFOKVRSS-SSDOTTSWSA-N	197.238	-1.296	30	10	AAEE	
N#CCC1CN(C(=O)CNCCO)C1	1886771681	PADWESRCNASUNS-UHFFFAOYSA-N	197.238	-1.060	30	10	AAEE	
OCCN=C1NC[C@H](CO)N1	1923829871	LHSVMAOCHTUWSG-RXMQYKEDSA-N	159.189	-2.112	30	10	AAEE	
C#CC(=O)NC[C@H]1COC[C@H]1O	1933388171	CDYGWRIGZVIAIQ-NKWVEPMBSA-N	169.180	-1.257	30	10	AAEE	
C[C@@](O)(C=O)[C@]1(C(=O)O)C=CCN1	2209318388	RANHNSCSFHYPEY-HTQZYQBOSA-N	185.179	-1.081	30	10	AAEE	
C#CCN1CC[C@@H](NC(CO)CO)C1	2210041351	QHKXTCBHOMMCRG-SECBINFHSA-N	198.266	-1.363	30	10	AAEE	
NC(N)=NC/C=C/[C@H](N)C(=O)O	38865278	ZOOMBJWAHOJNHU-QPHDTYRISA-N	172.188	-1.772	30	10	AAEE	
C[C@H](NC[C@@H](O)CO)/C(N)=N/O	85249671	HFXLLNJVAIFEQR-CRCLSJGQSA-N	177.204	-1.936	30	10	AAEE	
CCN[C@H](C=O)[C@H](O)C=O	104705894	LHMNNDIKSLYMLH-PHDIDXHHSA-N	145.158	-1.277	30	10	AAEE	
C#CCn1c(=O)cc(O)[nH]c1=O	156777877	CBWYMMRQPBEDMK-UHFFFAOYSA-N	166.136	-1.125	30	10	AAEE	
CN1C(=O)N=C(N)/C(=N/O)C1=O	198744142	OFTMYGUOIDJFEE-WAPJZHGLSA-N	170.128	-1.234	30	10	AAEE	
CS(=O)(=O)O[C@H](CO)CCO	220485419	JFQMTVDSLDUOKU-YFKPBYRVSA-N	184.213	-1.294	30	10	AAEE	
N#C[C@H](N)CN1C(=O)[C@H]2C[C@H]2C1=O	223566424	ZDVLMYNKCWWUJG-HCWXCVPCSA-N	179.179	-1.158	30	10	AAEE	
N#C[C@@H]1Cn2nnnc2CN1	260446347	DUCWWMPKTUOBCK-SCSAIBSYSA-N	150.145	-1.332	30	10	AAEE	
N/N=C(\N)NCCF	306486455	WVPZUICRVKYLBB-UHFFFAOYSA-N	120.131	-1.266	30	10	AAEE	
CN1C[C@@H](NC/C(N)=N/O)C(=O)N1	306768688	QASFXWVVWRKKCA-SCSAIBSYSA-N	187.203	-2.332	30	10	AAEE	
C#C[C@H]1O[C@H](O)C[C@@H](O)[C@@H]1O	307143288	KWXOOGIFRPTABK-JWXFUTCRSA-N	158.153	-1.551	30	10	AAEE	
C=C[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O	307662106	VQRLRZICBRKMFJ-AXMZGBSTSA-N	162.185	-1.364	30	10	AAEE	
C[C@H](N)C(=O)N(O)[C@@H](C)C(N)=O	585669121	WWVCXJYZHHKWRL-IMJSIDKUSA-N	175.188	-1.575	30	10	AAEE	
C#CCOC(=O)[C@@H](O)CCN	706848918	CTDUPCXYZGBPJQ-LURJTMIESA-N	157.169	-1.128	30	10	AAEE	
C#CCC(=O)N[C@H]1CCNC[C@H]1O	710447313	PQUSMYZZYFBKMI-JGVFFNPUSA-N	182.223	-1.151	30	10	AAEE	
CC[C@H](N)C(=O)NCC#CC(=O)O	717471665	HWKNRMBHLLTQKZ-LURJTMIESA-N	184.195	-1.072	30	10	AAEE	
CN(C)CC#CCNC(=O)C#CCN	717531844	JASSCCCGPQNZMH-UHFFFAOYSA-N	193.250	-1.370	30	10	AAEE	
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C#C[C@@H](CO)N[C@H](C)CO	718185400	QSUVXDQCSKGDFG-RQJHMYQMSA-N	143.186	-1.049	30	10	AAEE	
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C[C@H](C=O)N1CC([C@H](O)CO)C1	1887181283	FBSVPTRPGOIAJL-HTRCEHHLSA-N	173.212	-1.141	30	10	AAEE	
C#CCNC(=O)CN[C@@H]1CCNC1=O	1887693894	LYERXZJCZITJEE-SSDOTTSWSA-N	195.222	-1.786	30	10	AAEE	
C#CC(CO)(CO)NC(=O)C1(O)CC1	1889123228	GDDMFXDCNWNNAZ-UHFFFAOYSA-N	199.206	-2.016	30	10	AAEE	
C=CC1(O)CN([C@H]2CC(=O)NC2=O)C1	1891927062	NGUYYUHXOIKSJD-LURJTMIESA-N	196.206	-1.366	30	10	AAEE	
C#C[C@H](CO)N[C@@H]1CNC[C@H](OC)C1	1892667558	QYSFBNSDTQQVOT-KXUCPTDWSA-N	198.266	-1.053	30	10	AAEE	
C#CC(=O)N[C@H]1CCN(O)C1=O	1923803632	YQFDGZBZMWQWDA-YFKPBYRVSA-N	168.152	-1.274	30	10	AAEE	
COC[C@H]1CNC(=NCCO)N1	1923835465	VPUXNNVDIVDNQL-ZCFIWIBFSA-N	173.216	-1.458	30	10	AAEE	
CN=C(NC(CO)CO)NC1CC1	1923971938	BYSWOGRLKLMEPA-UHFFFAOYSA-N	187.243	-1.333	30	10	AAEE	
C[C@H]1CNC(=NCCn2cnnn2)N1	1928850036	OCHFFJHYRCJARL-LURJTMIESA-N	195.230	-1.390	30	10	AAEE	
CN(O)C(=O)[C@@H]1[C@@H]2NCCO[C@H]21	1929942204	MRCNAIOEHLFHFE-SRQIZXRXSA-N	172.184	-1.179	30	10	AAEE	
O[C@H]1C[C@@H](O)CN(C[C@@H]2CO2)C1	1953533573	IGSFDYZHQZNLMU-GJMOJQLCSA-N	173.212	-1.187	30	10	AAEE	
C#C[C@@H](N)[C@](C)(O)CS(C)(=O)=O	1953672385	JBYIKMPUPVDAKI-RNFRBKRXSA-N	191.252	-1.258	30	10	AAEE	
C#C[C@H](CO)NC(=O)CC1(O)CNC1	1955024059	QMLZRFWNVHJDNY-SSDOTTSWSA-N	198.222	-2.179	30	10	AAEE	
C#C[C@@H](CO)NC(=O)c1c[nH]c(=N)o1	1957000744	VTEDOHKSLCOWQU-YFKPBYRVSA-N	195.178	-1.189	30	10	AAEE	
O=C1C[C@H](NCC#CCO)CO1	2242588822	IVYJKHAGYIBIRV-ZETCQYMHSA-N	169.180	-1.113	30	10	AAEE	
CO[C@@H](CN)CC(=O)NO	82117868	FPLZDFBOGOFWCQ-SCSAIBSYSA-N	148.162	-1.144	30	10	AAEE	
C=CCNC(=O)NC[C@@H](O)C(=O)O	85227601	UIQICWLBSUOSCB-RXMQYKEDSA-N	188.183	-1.083	30	10	AAEE	
C#C[C@H](C)N[C@@H](CN)CO	166579422	QUMCVTDGBWFMGI-BQBZGAKWSA-N	142.202	-1.083	30	10	AAEE	
COC1=NC(=O)[C@H]([N+](=O)[O-])C(=O)N1	207205237	XOMVHFLIFHXUSC-UHFFFAOYSA-N	187.111	-1.710	30	10	AAEE	
N#CCN1CCNC(=O)C1=O	260302921	BFGHPQLJBNSFGH-UHFFFAOYSA-N	153.141	-1.532	30	10	AAEE	
N#C[C@H](N)CN1CC(=O)NC1=O	261045812	IOLOSCGXCSJUDE-BYPYZUCNSA-N	168.156	-1.611	30	10	AAEE	
C[C@@H]1O[C@H](O)[C@H](O)[C@@H]1C=O	306171841	UBAFZAURRWCOHN-KCDKBNATSA-N	146.142	-1.101	30	10	AAEE	
N#C[C@@H]1O[C@H](O)[C@H](O)[C@@H]1O	306494666	BCGLMPXVLIILJG-RSJOWCBRSA-N	145.114	-2.051	30	10	AAEE	
CN/C(=N\N)NCCn1cnnc1	307396180	OOTKGSREPVXLNJ-UHFFFAOYSA-N	183.219	-1.683	30	10	AAEE	
O=C[C@H](O)C(=O)/C=C/C(=O)O	307559691	VFGQNDREWXPLFI-WYPBCBNTSA-N	158.109	-1.244	30	10	AAEE	
C#CCO[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	307738252	WJQCZNVPQVCGCQ-FKSUSPILSA-N	188.179	-1.925	30	10	AAEE	
Cn1cc([C@H](C#N)NCCO)nn1	308343405	SKEMLICHIOUBIM-LURJTMIESA-N	181.199	-1.038	30	10	AAEE	
C[C@H](C=O)N1C[C@@H](O)[C@H](O)C1	575507419	FQHSANBBGGNDGM-FSDSQADBSA-N	159.185	-1.389	30	10	AAEE	
O=C(NO)[C@]12CNC[C@@H]1CCO2	575546020	PAUMYQOUFKXHNC-FSPLSTOPSA-N	172.184	-1.130	30	10	AAEE	
C=CCN1C[C@@H](C(N)=O)[C@@H](C(N)=O)C1	639839249	HNNNPICXZXBRLH-KNVOCYPGSA-N	197.238	-1.309	30	10	AAEE	
COCC#CCNCC(N)=O	695708756	IXNQHEHIDBDHLT-UHFFFAOYSA-N	156.185	-1.289	30	10	AAEE	
C#C[C@]1(O)CCN([C@H]2COC[C@@H]2O)C1	708146382	YAPURJBWYAIMQV-GUBZILKMSA-N	197.234	-1.184	30	10	AAEE	
C[C@H]1C[C@@H]1NC(=O)[C]1C#CC(=O)NN1	885209608	WIBCWXOXROFXIC-FSPLSTOPSA-N	192.198	-1.319	30	10	AAEE	
C#CCN[C@@H](C)C1=C=[N+](C)NN1	885274109	BFTMINRZTKLHCC-ZETCQYMHSA-N	165.220	-1.184	30	10	AAEE	
C[N+]1=C=C(C(=O)CC2CC(N)C2)NN1	885687416	FUVZNZUHGCIADJ-UHFFFAOYSA-N	195.246	-1.098	30	10	AAEE	
CN1C#CN[C-]1CN1C[C@H](N)CC1=O	885687584	QDPRYEBCOJWXKS-SSDOTTSWSA-N	193.230	-1.511	30	10	AAEE	
N[C@@H]1CCCN(C(=O)[C-]2C#CON2)C1	885754322	VQTURNGBCNYSBC-SSDOTTSWSA-N	194.214	-1.036	30	10	AAEE	
N#C[C@@H]1CNN2[C@H](N)CC(=O)N[C@@H]12	953073199	QAHMBWBBHGLHRF-JCGDXUMPSA-N	181.199	-1.923	30	10	AAEE	
CON=CC(=O)N(C)C[C@H](O)CO	1545818798	POVKPKKLILBEJX-LURJTMIESA-N	190.199	-1.570	30	10	AAEE	
C#CCCNC(=O)[C@H](O)CN	1880157819	VVPQFEMFLKFKLS-ZCFIWIBFSA-N	156.185	-1.555	30	10	AAEE	
C=C(C)C(=O)N[C@@H](CN)CO	1880262482	AZZPPJVQEXKSHN-LURJTMIESA-N	158.201	-1.002	30	10	AAEE	
N[C@]1(C(=O)NO)C[C@H](CO)C1	1880402454	FIMXXPANINZPBD-SJEUGXSHSA-N	160.173	-1.408	30	10	AAEE	
C=C[C@H](N)C(=O)NC(CO)CO	1880959266	VYLFTJWSFVDGSV-LURJTMIESA-N	174.200	-2.031	30	10	AAEE	
C#CCN(CC#N)C(=O)[C@@H](O)CN	1881772307	ASBMNWOLFMJSKD-ZETCQYMHSA-N	181.195	-1.709	30	10	AAEE	
C#CC[C@@H](O)CNC(=O)[C@@H](O)CN	1881774688	LVUDILLWRORDGD-RQJHMYQMSA-N	186.211	-2.194	30	10	AAEE	
C#CC1(OC(=O)[C@H](N)CO)COC1	1881915489	ZZDHPPBXLNNBJU-ZCFIWIBFSA-N	185.179	-1.749	30	10	AAEE	
N[C@H]1CCN(CC#CCO)C(=O)C1	1882708908	PCYPTVIMWKKVSU-QMMMGPOBSA-N	182.223	-1.068	30	10	AAEE	
C=C[C@@H](O)CN1C[C@@H](O)C[C@@H](O)C1	1883344142	IBSNQOIXXISGDE-HLTSFMKQSA-N	187.239	-1.039	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@]12CNC[C@H]1C2	1896001522	PBJHLGBSOZACQD-WEDXCCLWSA-N	194.234	-1.294	30	10	AAEE	
C#C[C@@]1(O)CCN(C(=N)N)C1	1921774841	SODLEUQJAOSVFA-SSDOTTSWSA-N	153.185	-1.050	30	10	AAEE	
C[C@H](O)[C@@](C)(O)C(=O)NCC#N	1923756518	SQQIFAINOVURJD-CAHLUQPWSA-N	172.184	-1.242	30	10	AAEE	
C=C[C@@H](O)C(=O)NOCCCO	1923792473	DXMNNIYAMNSONJ-ZCFIWIBFSA-N	175.184	-1.037	30	10	AAEE	
N=C1NC(=O)[C@H](C(=O)NO)S1	1923808594	WYQVRGFCSANTHL-PVQJCKRUSA-N	175.169	-1.342	30	10	AAEE	
OCC#CCN1C[C@@H](O)CO1	1934379782	WOMQSXDNDXZNNP-SSDOTTSWSA-N	157.169	-1.410	30	10	AAEE	
N#C[C@]12C[C@H]1CN[C@H]2[C@H](O)CO	1953549650	PRCVEOUVFKMNRY-FKSUSPILSA-N	168.196	-1.159	30	10	AAEE	
CN(CC#CCO)[C@@H]1CC(=O)NC1=O	1956858085	KFCLNNRPVMDOLI-SSDOTTSWSA-N	196.206	-1.671	30	10	AAEE	
C[C@H](N)C#CC(=O)NO	2297009280	DRBRSQNFGMXPED-BYPYZUCNSA-N	128.131	-1.158	30	10	AAEE	
CSC[C@H](O)[C@@H](O)[C@H](O)C=O	33913818	ACWASDPGAVYCNI-SRQIZXRXSA-N	180.225	-1.369	30	10	AAEE	
N#CCCNC(=O)CNCCCN	51355793	IKGYOIDWSBEKMP-UHFFFAOYSA-N	184.243	-1.045	30	10	AAEE	
NN/C(N)=N/C[C@@H]1CCC[C@@H]1O	84239234	KQWDKLWNPDENHM-WDSKDSINSA-N	172.232	-1.075	30	10	AAEE	
CCC(=O)O/N=C(\N)C(=O)NC	90412859	CKKJBBUIFFTLAU-UHFFFAOYSA-N	173.172	-1.042	30	10	AAEE	
C#CC[C@H](N)C(=O)Nc1nnn(C)n1	129081310	PECHIKZQPWMZAE-YFKPBYRVSA-N	194.198	-1.501	30	10	AAEE	
C[C@]1(NCC(=O)NCC#N)CCNC1	230740264	IJMJHLUOVLFPJW-VIFPVBQESA-N	196.254	-1.032	30	10	AAEE	
O=C[C@H]1CNC(=O)C(=O)N1	238662319	GIRZDFMZZRNVME-GSVOUGTGSA-N	142.114	-2.200	30	10	AAEE	
C=C[C@](O)(CO)[C@@H]1C[C@H](O)[C@@H](O)O1	306362394	SNDQFJSEHXRMSN-XAMCCFCMSA-N	190.195	-1.636	30	10	AAEE	
N#C[C@@H]1N[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	306390665	WPLCPOIAQLRTDR-XUVCUMPTSA-N	188.183	-3.075	30	10	AAEE	
O=[S@@]1O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O1	307195064	QRHCPSBZWHXUBW-AVXAECNFSA-N	196.180	-1.941	30	10	AAEE	
NC1=NOC(=O)/C1=N/O	307593713	HSSJEBZSAWERQZ-ORCRQEGFSA-N	129.075	-1.354	30	10	AAEE	
C#CCNC(=O)CNC(=O)C(=O)O	308397295	FQSKXMPHOTZXSL-UHFFFAOYSA-N	184.151	-2.063	30	10	AAEE	
C[C@@H](N)C1=N/C(=C2/C#CON2)NO1	642847125	XZOPMOWHHWLSGS-QAWSSWINSA-N	180.167	-1.068	30	10	AAEE	
NCC#CC(=O)NCc1ncc[nH]1	717545768	QUYHNUOZDSSSDU-UHFFFAOYSA-N	178.195	-1.012	30	10	AAEE	
C#C[C@H](CO)NC(=O)c1nnc(N)[nH]1	718142515	BCCJNKQCLBONQB-SCSAIBSYSA-N	195.182	-1.889	30	10	AAEE	
N[C@H]1C[C@@H]1N=C1NC(=O)C(=O)N1	722062828	FWVXGMSVQIWLFB-HRFVKAFMSA-N	168.156	-2.312	30	10	AAEE	
CN1C#C[C-](C(O)[C-]2C#CN(C)N2)N1	885593617	CXMMJQRLWAQAOD-UHFFFAOYSA-N	190.206	-1.767	30	10	AAEE	
C[C@H]1NCC[C@@H]1C(=O)C1=C=[N+](C)NN1	885688184	OCZHNPDVMJZHEU-RQJHMYQMSA-N	195.246	-1.228	30	10	AAEE	
COC1=C(N2C[C@H](O)CO2)NC#CN1	885841098	AVTKAGKNSGMBJJ-LURJTMIESA-N	197.194	-1.521	30	10	AAEE	
C[C@@H](C(N)=O)N(C)C1=C(F)NC#CN1	885892259	VGRQQMFRYRYMAQ-YFKPBYRVSA-N	198.201	-1.001	30	10	AAEE	
C=CCN(C)C(=O)[C@H](N)CO	1341664963	HZWVSUDFHDCTQR-ZCFIWIBFSA-N	158.201	-1.050	30	10	AAEE	
N#CCCNC(=O)[C@H](N)CCO	1881238704	INURZFRTSCGFAT-ZCFIWIBFSA-N	171.200	-1.274	30	10	AAEE	
C[C@@H](O)C(=O)N1CCNC[C@H]1C#N	1882342451	UDHOEWAYOGUVLF-RNFRBKRXSA-N	183.211	-1.309	30	10	AAEE	
C#CC1(O)CN(C[C@H](N)CCO)C1	1883267627	YRXXABUVWYHLEC-MRVPVSSYSA-N	184.239	-1.624	30	10	AAEE	
C#CC(=O)[C@@H](O)[C@]1(C)COCCN1	1883969482	MXGHVVUNGFBSKZ-BDAKNGLRSA-N	183.207	-1.072	30	10	AAEE	
C#CC(=O)N[C@@H]1C[C@H](CO)[C@H](O)[C@@H]1O	1885006411	JTQFWQGXFMZRKE-MTSNSDSCSA-N	199.206	-2.162	30	10	AAEE	
C#CC[C@@H](N)C(=O)NC1(CO)COC1	1887887437	CAVGWDXYARNZRQ-SSDOTTSWSA-N	198.222	-1.786	30	10	AAEE	
CCC#CC(=O)NC[C@H](N)CO	1890830139	RTFRCWIJYNPRDO-ZETCQYMHSA-N	170.212	-1.164	30	10	AAEE	
C=C[C@H](NC1CN(C(N)=O)C1)C(=O)O	1917770326	FJZCMVQDUUZMQP-LURJTMIESA-N	199.210	-1.022	30	10	AAEE	
O=C(NCC#CCO)C1COC1	1923822818	CWPPSLBRWDEGCA-UHFFFAOYSA-N	169.180	-1.255	30	10	AAEE	
C[C@H](C#N)S(=O)(=O)NOCCN	1928528202	ADDWWZBYIDUSLZ-RXMQYKEDSA-N	193.228	-1.292	30	10	AAEE	
O=C(NO)C(F)(F)C1(O)CNC1	1953379961	ACKUCVSMFHNEKB-UHFFFAOYSA-N	182.126	-1.539	30	10	AAEE	
C[C@H](CCN)NC(=O)C(=O)NCC#N	1957290472	XWPJOZOHTPRRSE-ZCFIWIBFSA-N	198.226	-1.520	30	10	AAEE	
N[C@H]1CCN(CC#CCCO)C1=O	2209153248	WRTLDTMYSOMELS-QMMMGPOBSA-N	182.223	-1.068	30	10	AAEE	
C#CC1(NC(=O)CNC(=O)CN)CC1	2241866616	ORDBNPLPBNMECE-UHFFFAOYSA-N	195.222	-1.657	30	10	AAEE	
C#CC(CO)(CO)N=c1nc[nH][nH]1	2242275486	VPQZIDRECCWRLE-UHFFFAOYSA-N	182.183	-2.005	30	10	AAEE	
C#CC(CO)(CO)N1C(=O)C=CC1=O	2242275743	ZPERFYSGAVANIQ-UHFFFAOYSA-N	195.174	-1.732	30	10	AAEE	
C#CC(CO)(CO)N[S@](=O)CC	2242288985	MCMOXGIMDFVIFQ-GFCCVEGCSA-N	191.252	-1.384	30	10	AAEE	
COC[C@]1(O)C(=O)C=C[C@@H]1O	34319787	BPEFTTIKHLZGIU-CAHLUQPWSA-N	158.153	-1.136	30	10	AAEE	
OC[C@H]1O[C@@H](S)[C@H](O)[C@@H]1O	78220661	NOECSFBDCSATNE-AIHAYLRMSA-N	166.198	-1.645	30	10	AAEE	
N=C1NC(=N)/C(=N/O)C(=O)N1	105281274	IOULISSXSBTFAC-OQYWKCLKSA-N	155.117	-1.552	30	10	AAEE	
C#CCNCC(=O)Nc1nnn(C)n1	127227580	RWHSFEVUXNHDOU-UHFFFAOYSA-N	194.198	-1.629	30	10	AAEE	
NC(N)=N/C(N)=N/C[C@@H]1CCC[C@H]1O	216025477	YSMBUIPAQZOLDK-NTSWFWBYSA-N	199.258	-1.265	30	10	AAEE	
C=C(CNC[C@@](C)(O)CO)C(=O)O	235713323	LHUIIWSVQRRDQU-MRVPVSSYSA-N	189.211	-1.040	30	10	AAEE	
COC(=O)[C@@H]1CN(C)[C@@H](C#N)[C@H]1O	261280963	UUXDWMPWMRQFRZ-VQVTYTSYSA-N	184.195	-1.026	30	10	AAEE	
CNC(=O)/N=C(\N)NC(=O)NC	306200222	HTCCCYMZVCKPMK-UHFFFAOYSA-N	173.176	-1.431	30	10	AAEE	
N/C(=N\O)N1CCC(O)(CO)CC1	306255980	NIGBCECMNUNVOX-UHFFFAOYSA-N	189.215	-1.491	30	10	AAEE	
OC[C@@H](O)[C@H]1O/C(=N\O)[C@H](O)[C@H]1O	306692230	RHZCMQNFTVBZJE-XYCVOHRHSA-N	193.155	-2.752	30	10	AAEE	
N#CC1(NCCO)COCCOC1	307255981	AONJIJNUCVNTRT-UHFFFAOYSA-N	186.211	-1.123	30	10	AAEE	
N#CCN1CCC[C@](O)(C(N)=O)C1	307306738	YGVWHKNNTHAIMM-MRVPVSSYSA-N	183.211	-1.178	30	10	AAEE	
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C#CC[C@@H](NC(=O)[C@H](C)O)C(N)=O	388278544	KMRHFEBSNFQALE-NTSWFWBYSA-N	184.195	-1.639	30	10	AAEE	
O=C(NO)[C@H]1CNCCOC1	575544091	DWSKXCWOSSOMDV-YFKPBYRVSA-N	160.173	-1.272	30	10	AAEE	
CN1C#C[C-]([C@H](N)CN2CCC2)N1	642819452	LHEVEBHXHPWXAA-MRVPVSSYSA-N	179.247	-1.038	30	10	AAEE	
CN1CC[C@@H](NCC#CCO)C1=O	717438808	WYMFAKVGCWHHNQ-MRVPVSSYSA-N	182.223	-1.198	30	10	AAEE	
C[C@@H](NCC#CCO)C(=N)NO	717490035	QHMLJFHFNOUGLH-ZCFIWIBFSA-N	171.200	-1.084	30	10	AAEE	
C#C[C@H](CO)N=[S@@](C)(N)=O	718142275	ZWVDVKDEAGACMY-GPXNAGAYSA-N	162.214	-1.048	30	10	AAEE	
C[C@]1(NC[C]2NC#CN2)CCOC1=O	885213288	PPWAREJWBJLEEU-VIFPVBQESA-N	194.214	-1.118	30	10	AAEE	
CN1C#CN[C-]1C[C@H]1CNCCN1	885382386	OTCSDKPGKZWBHW-QMMMGPOBSA-N	179.247	-1.119	30	10	AAEE	
C#C[C@@H](CO)N[C@H]1CCN2C#CN[C-]12	885575778	DTQSHMLJNWFGPM-IUCAKERBSA-N	190.226	-1.345	30	10	AAEE	
C=C(CO)C(=O)N[C@H](CO)COC	1467671933	CMQGIUNWBSCJJX-SSDOTTSWSA-N	189.211	-1.342	30	10	AAEE	
C#CC[C@H](N)C(=O)NOCCO	1881150817	WHACKRLKQXIJFB-LURJTMIESA-N	172.184	-1.623	30	10	AAEE	
N#CC[C@H](O)COC[C@@H](N)CO	1881575434	GLZUOHCNUSVKHL-BQBZGAKWSA-N	174.200	-1.403	30	10	AAEE	
O=CCN1CC2(C1)OC[C@H](O)[C@H]2O	1882574234	OMPWTRORBJTCTQ-NKWVEPMBSA-N	187.195	-2.008	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H]1CC[C@@H]1N	1884197191	FANPDQIBUBJPRY-CSMHCCOUSA-N	182.223	-1.166	30	10	AAEE	
CN(C)[C@@H]1CNC[C@H]1OCC#CCO	1884358117	FIXNRHQHBLJJQD-NXEZZACHSA-N	198.266	-1.099	30	10	AAEE	
CN(C(=O)C#CCN)c1nccnn1	1929011643	NGSBZNNOCGFABC-UHFFFAOYSA-N	191.194	-1.204	30	10	AAEE	
O=S1(=O)NCCN1CC#CCO	1934377494	VXVYHKYLJZYFQS-UHFFFAOYSA-N	190.224	-1.868	30	10	AAEE	
COC(=O)C1(O)CN(CC#CCO)C1	1934388445	BRAAGASSXBCHDY-UHFFFAOYSA-N	199.206	-1.798	30	10	AAEE	
N[C@H](C(=O)NO)[C@@H](O)C(F)(F)F	2241349291	IPQDLAZZYCVVFG-NHYDCYSISA-N	188.105	-1.258	30	10	AAEE	
C=CC1CN(C[C@H](N)C(N)=O)C1	2242254313	MWSSBGFIJZQFNO-ZETCQYMHSA-N	169.228	-1.083	30	10	AAEE	
NC(N)=NCCC[C@@H](N)CC(=O)O	6753342	VNWXCGKMEWXYBP-RXMQYKEDSA-N	188.231	-1.158	30	10	AAEE	
CC(C)(O)/C(N)=N/N	38582192	RMAROLDULOWOLR-UHFFFAOYSA-N	117.152	-1.012	30	10	AAEE	
COC[C@H](O)[C@H](OC)[C@H](O)C=O	166089674	JDQXPMXNBAIAOW-DSYKOEDSSA-N	178.184	-1.432	30	10	AAEE	
C#C[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	166502899	BCAYPXWFPHHYAP-MVIOUDGNSA-N	158.153	-1.899	30	10	AAEE	
O=CC[C@@H]1OC[C@H](O)[C@@H]1O	221245207	BWFVGSRDKKUZLN-ZLUOBGJFSA-N	146.142	-1.304	30	10	AAEE	
CCOC(=O)[C@@]1(C#N)C[C@@H](O)C(=O)N1	224393255	OOQCROIXBROMAW-XRGYYRRGSA-N	198.178	-1.307	30	10	AAEE	
C[C@H](O)[C@@H](O)C[C@@H](N)C=O	227708045	GKDHQWIGULXFBO-JKUQZMGJSA-N	147.174	-1.356	30	10	AAEE	
C=C[C@H](O)[C@H](O)[C@@H](CO)NC(C)=O	238139329	HDZULCPRXMTDNV-GJMOJQLCSA-N	189.211	-1.609	30	10	AAEE	
O=CC[C@@H](C=O)[C@H](O)C=O	238691370	ILMBFXWSSDOPLB-NTSWFWBYSA-N	144.126	-1.050	30	10	AAEE	
O=C[C@H](O)[C@H]1OCOC[C@@H]1O	238704683	HUKZNIBMTBHEGC-HCWXCVPCSA-N	162.141	-1.720	30	10	AAEE	
CCc1n[nH]c(CN/C(=N/N)NC)n1	307025935	XQRHSEAYUYQRKK-UHFFFAOYSA-N	197.246	-1.094	30	10	AAEE	
CON=C(C(=O)O)c1nnn[nH]1	307877366	ZNXVKTOWIMFFBY-UHFFFAOYSA-N	171.116	-1.365	30	10	AAEE	
O=C(CO)[C@H](O)[C@H](O)[C@H](O)CS	308072202	CBBPSPHOJDWQMH-NGJCXOISSA-N	196.224	-2.440	30	10	AAEE	
C#CCOCCNC(=O)C(=O)C(=O)O	308645846	HODCFXITULSWOY-UHFFFAOYSA-N	199.162	-1.594	30	10	AAEE	
CON=CC(=O)N[C@@H](CO)CCO	379408780	BPBWCQSIACZWAO-ZCFIWIBFSA-N	190.199	-1.522	30	10	AAEE	
C#CC[C@@H](CO)NC(=O)[C@@H](N)CC#C	717708322	AFZAODMYKFOMEP-IUCAKERBSA-N	194.234	-1.163	30	10	AAEE	
N[C@@H]1CN(CC#CCO)C1=O	718117142	HUCFONDBHBKTPB-ZCFIWIBFSA-N	154.169	-1.848	30	10	AAEE	
C#C[C@H](CO)N1CCC[C@@H](N)C1=O	718161537	PQIPRBQIJBUZBW-HTQZYQBOSA-N	182.223	-1.070	30	10	AAEE	
C[C@H](CO)NC(=O)[C-]1C#CN(C)N1	885428577	YLDYVJMTHZPZRU-ZCFIWIBFSA-N	182.203	-1.574	30	10	AAEE	
COC(=O)[C@@H]1O[C@]1(C)C1=C=[N+](C)NN1	885841269	JTTNUVHXAMULRM-POYBYMJQSA-N	198.202	-1.464	30	10	AAEE	
N#CCNC/C=C/CNC(=O)C(N)=O	1497670635	WMXSZFBFUMFIJO-OWOJBTEDSA-N	196.210	-1.743	30	10	AAEE	
C#CC(=O)N1CC=C(N)N1	1651211824	HGWCGUOLMWOTAM-UHFFFAOYSA-N	137.142	-1.234	30	10	AAEE	
C=C[C@H](N)C(=O)NS(C)(=O)=O	1880297620	RGZMNVSCQYTGQB-BYPYZUCNSA-N	178.213	-1.425	30	10	AAEE	
C#C[C@@H](C)NC(=O)[C@H](O)CCN	1880978039	GTHAWEJSGXGMPT-RNFRBKRXSA-N	170.212	-1.166	30	10	AAEE	
C#CCOCCNC[C@@H](O)CO	1881120766	OFZBVEBECKZKLJ-MRVPVSSYSA-N	173.212	-1.421	30	10	AAEE	
C#C[C@H](C)NC(=O)[C@H](N)CCO	1881244462	RJBXKCFPTZVCPW-NKWVEPMBSA-N	170.212	-1.166	30	10	AAEE	
C[C@H](O)[C@@H]1CCN1C(=O)C#CCN	1882400012	CVMXQVXJEQNRMM-YUMQZZPRSA-N	182.223	-1.070	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@H](CO)[C@H](C)O	1882539630	ZRMKRWFTZZMLLD-LYFYHCNISA-N	188.227	-1.642	30	10	AAEE	
CN1C[C@](C#N)(NCCO)CC1=O	1882875428	OQLBUDOLXZTNGK-QMMMGPOBSA-N	183.211	-1.307	30	10	AAEE	
C#C[C@@H](CO)N[C@H]1CC(=O)N(C)C1	1882877162	WQOBLRLPLMXOKP-YUMQZZPRSA-N	182.223	-1.199	30	10	AAEE	
C=C[C@H](O)CN1CCC1(CO)CO	1883349198	IVIULODRGYREMB-QMMMGPOBSA-N	187.239	-1.038	30	10	AAEE	
CN=C(NC)N1CCC1(CO)CO	1883376269	DIFBFGLOOPIYGU-UHFFFAOYSA-N	187.243	-1.379	30	10	AAEE	
CC#CCC(=O)NC[C@H](O)C(N)=O	1884276788	ARLJETBLFNEKFU-LURJTMIESA-N	184.195	-1.638	30	10	AAEE	
C=C[C@@H](N)C(=O)NCC1(C(N)=O)CC1	1886074569	GVHNPUUNJIXIGX-ZCFIWIBFSA-N	197.238	-1.119	30	10	AAEE	
C[C@@H](C#N)N1CCNC(=O)[C@H]1C(N)=O	1886209077	XCJVXPODKSRBKR-NTSWFWBYSA-N	196.210	-1.816	30	10	AAEE	
CCC#CC(=O)N[C@H]1CNC[C@@H]1O	1890829205	IXOPYBXUFALHBI-YUMQZZPRSA-N	182.223	-1.151	30	10	AAEE	
N[C@@H](CO)C(=O)NCCC#CCO	1892493606	OSHRSYFTOOLCOF-ZETCQYMHSA-N	186.211	-2.192	30	10	AAEE	
O=C[C@H](O)C(=O)C1CNC1	1929144795	ISGNDBMZYFUUQH-YFKPBYRVSA-N	143.142	-1.665	30	10	AAEE	
N#C[C@]1(NCCCO)CCOC[C@@H]1N	1929556088	YSHBWVGJWPZBEZ-DTWKUNHWSA-N	199.254	-1.032	30	10	AAEE	
C#CC(=O)N(C)CC(CO)CO	1930665333	MTNSLQAHUYRQAL-UHFFFAOYSA-N	171.196	-1.321	30	10	AAEE	
NC(=O)NC1CN(CC=O)C1	1953281308	CASUXZDXXHJNKQ-UHFFFAOYSA-N	157.173	-1.462	30	10	AAEE	
C#CCONC(=O)CC1(O)CNC1	1953839585	JLNIEQOJFDHCAX-UHFFFAOYSA-N	184.195	-1.608	30	10	AAEE	
C[C@H](O)[C@H](N)C(=O)NCC#CCO	1954253150	JZIJKUINRKFYQG-BQBZGAKWSA-N	186.211	-2.194	30	10	AAEE	
C#CCN(CCO)C(=O)CNOC	1954368622	PGGAITMVEQUTHN-UHFFFAOYSA-N	186.211	-1.409	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H]1C=CCNC1	1955430242	BDIUJYZKLMDSGI-RKDXNWHRSA-N	194.234	-1.128	30	10	AAEE	
C=C[C@@H](C(=O)O)N1CC(N)(C(N)=O)C1	1956373569	UJZGRSCXOWVQMT-YFKPBYRVSA-N	199.210	-1.876	30	10	AAEE	
C=C[C@@H](CO)NC(=O)c1nn[nH]c1N	1957168381	AFODQFRXHPHWEE-BYPYZUCNSA-N	197.198	-1.336	30	10	AAEE	
C#C[C@@H](CO)N=c1[nH][nH]c(=N)s1	2209005234	OBMVWDGGQBBMLK-BYPYZUCNSA-N	184.224	-1.221	30	10	AAEE	
C#CCONC(=O)[C@H]1CC[C@@H](O)CN1	2241251628	KPZRQVMFGBIFLW-HTQZYQBOSA-N	198.222	-1.220	30	10	AAEE	
C[C@H]1C(=O)NC(=O)CN1CCC=O	85087638	LPIJSVJXTANQOO-LURJTMIESA-N	184.195	-1.078	30	10	AAEE	
N#[N+][C@H]1C(=O)NC(O)=N[C@H]1O	143951855	PUYKEMWEOPKTPQ-NCGGTJAESA-O	157.109	-1.430	30	10	AAEE	
C#C[C@H](C)NCC(=O)NC(N)=O	166752697	LVNDTMQELGBVCY-YFKPBYRVSA-N	169.184	-1.207	30	10	AAEE	
CNC(=O)CC/N=C(\N)N=C(N)N	215975331	ZOGQAFXZMYOQLZ-UHFFFAOYSA-N	186.219	-2.289	30	10	AAEE	
N[C@H](C(=O)NO)[C@@H](O)C(=O)O	219303364	SYNLWYRFELYJLY-NHYDCYSISA-N	164.117	-2.735	30	10	AAEE	
CC(=O)[C@H](O)[C@H](O)CC=O	238066427	PBASCAWCKOMBLD-RITPCOANSA-N	146.142	-1.114	30	10	AAEE	
CON=C(C#N)C(N)=O	256116794	ORQGCZICHIRLTG-UHFFFAOYSA-N	127.103	-1.002	30	10	AAEE	
N#Cc1n[nH]c(C(N)=O)c1N	260811248	TXOCSJNDUCCEJB-UHFFFAOYSA-N	151.129	-1.038	30	10	AAEE	
C=C[C@H](O)[C@H](O)CNO	306399232	FSUDJTXFQDOJIF-CRCLSJGQSA-N	133.147	-1.127	30	10	AAEE	
N#C[C@]1(CO)OC[C@H](O)[C@H](O)[C@H]1O	306488883	VUVGWCJIIVXHAI-VWDOSNQTSA-N	189.167	-2.646	30	10	AAEE	
N/N=C(\N)NCc1cnns1	306864467	KLCBRTUMESQVQA-UHFFFAOYSA-N	172.217	-1.184	30	10	AAEE	
C#CCN[C@@H]1CN(C)NC1=O	306984426	VGSYPKRVQDGODA-ZCFIWIBFSA-N	153.185	-1.446	30	10	AAEE	
O=C(CO)[C@H](O)[C@H](O)[C@@H](S)CO	308007828	NNOCHRZKVZCHQT-HCWXCVPCSA-N	196.224	-2.440	30	10	AAEE	
CNC(=NN)NCCNC(=O)OC	308285260	BOPSMHKGJMRANO-UHFFFAOYSA-N	189.219	-1.619	30	10	AAEE	
CN[C@H](C#N)[C@H](O)[C@H](O)[C@H](O)CO	379232921	ATJLKHSDIMOCNH-MVIOUDGNSA-N	190.199	-2.827	30	10	AAEE	
C#CC[C@@H](N[C@@H]1CCNC1=O)C(N)=O	379599215	IZAYDRSLAGFBOJ-RNFRBKRXSA-N	195.222	-1.658	30	10	AAEE	
C#CC(=O)N1CC(O)(C(=O)O)C1	575549584	KZJBXJYKABHKPD-UHFFFAOYSA-N	169.136	-1.723	30	10	AAEE	
C=CCNC(=O)N[C@@H]1CNC[C@@H]1O	704201995	HPDPDVWOGDPZML-RQJHMYQMSA-N	185.227	-1.196	30	10	AAEE	
C[C@H](NCC#CCO)C(=O)NC(N)=O	717531856	JCAWVIARWZNUBQ-LURJTMIESA-N	199.210	-1.845	30	10	AAEE	
CC(C)(CC(N)=O)NC(=O)C#CCN	717563167	GJGQJKJCJCTVOF-UHFFFAOYSA-N	197.238	-1.281	30	10	AAEE	
CC#CC[C@@H](CO)N1C[C@H](N)C1=O	717757509	BVMFHDBWNTXORS-YUMQZZPRSA-N	182.223	-1.070	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H](C)ON	718197317	FBABTHNTZJEKDI-WDSKDSINSA-N	172.184	-1.625	30	10	AAEE	
Cn1nnc([C@@H](CC[C@@H]2CO2)NN)n1	718572566	DQJCNXLPYYWEQJ-PHDIDXHHSA-N	198.230	-1.107	30	10	AAEE	
NC1=C(C(=O)O)C#CN[C]1O	885193550	OMUANSORDCSQJC-UHFFFAOYSA-N	153.117	-1.290	30	10	AAEE	
C[C@H](NC(=O)[C@@H](C)O)[C]1NC#CN1	885202122	LICMGPUILNWKAG-NTSWFWBYSA-N	182.203	-1.527	30	10	AAEE	
O=C(NC[C]1NC#CN1)[C@H]1CCNC1	885211210	ZBJRJSMFLIPIJU-ZETCQYMHSA-N	193.230	-1.687	30	10	AAEE	
NC1CC(CNC(=O)[C-]2C#CON2)C1	885754154	JVQNUBCXMAAQLL-UHFFFAOYSA-N	194.214	-1.132	30	10	AAEE	
COC1=C(N2CC[C@H](O)C2)NC#CN1	885757461	OHMGSQXZZSUFOC-ZETCQYMHSA-N	195.222	-1.063	30	10	AAEE	
C#CCONC(=O)[C@H]1C[C@H]1C(N)=O	912449739	BQVGOCZCYPJMIJ-RITPCOANSA-N	182.179	-1.211	30	10	AAEE	
C[C@H](O)C(=O)N[C@H](C#N)CO	1140739231	FQPZDYQAUOAZJD-CRCLSJGQSA-N	158.157	-1.632	30	10	AAEE	
C[C@H](N)[C@H](O)C(=O)N(C)O	1880009080	MJQMSKGLRIRXJT-IMJSIDKUSA-N	148.162	-1.458	30	10	AAEE	
C[C@H]1NC[C@H]1NCC#CCO	1880293132	MDOSSXCQSPKDMB-HTQZYQBOSA-N	154.213	-1.068	30	10	AAEE	
N#CCONC[C@@H](O)C(=O)O	1880505455	WLABAVNDIWKONY-SCSAIBSYSA-N	160.129	-1.523	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H](N)[C@@H](C)F	1883016785	MELGIDZHUCNWEJ-VQVTYTSYSA-N	188.202	-1.218	30	10	AAEE	
C=C[C@@H](O)CN1CCC1(CO)CO	1883349197	IVIULODRGYREMB-MRVPVSSYSA-N	187.239	-1.038	30	10	AAEE	
N#CC[C@@H](O)COCCNCCN	1884117318	GLYQWIVZLRIRQF-MRVPVSSYSA-N	187.243	-1.174	30	10	AAEE	
C#CCN(CC#C)C(=O)[C@@H](O)CCN	1886210805	UWROXYUGKRHMFR-VIFPVBQESA-N	194.234	-1.209	30	10	AAEE	
C#CC(=O)NCC1(O)CCNCC1	1918779460	OQJJWLDQGGILDT-UHFFFAOYSA-N	182.223	-1.150	30	10	AAEE	
C=C[C@H](CO)NCC(=O)NOC	1923921360	MWKFHASYFFRUQK-ZCFIWIBFSA-N	174.200	-1.200	30	10	AAEE	
C[C@H]1CN[C@H](C(=O)NOCC#N)CO1	1956387956	URBIKZGOUKGZMN-BQBZGAKWSA-N	199.210	-1.065	30	10	AAEE	
CC#C[C@@H](N)[C@H](O)c1nnn(C)n1	2209121095	GJJWMCQDHRABIJ-RITPCOANSA-N	181.199	-1.406	30	10	AAEE	
COCC#C[C@H](O)[C@@H]1COCCN1	2209260775	KGMGYWBPCFXDIR-IUCAKERBSA-N	185.223	-1.015	30	10	AAEE	
O=C1NC(=N[C@H]2CC[C@@H]2CO)NC1=O	2209471758	COKGMJUZPAANLD-UHNVWZDZSA-N	197.194	-1.641	30	10	AAEE	
OC[C@H](O)[C@@H]1CCN1C[C@@H]1CO1	2241810526	FFIUUZNFMHZBHQ-CSMHCCOUSA-N	173.212	-1.187	30	10	AAEE	
NCC#CC(=O)N1C[C@@H]2C[C@H](C1)[C@@H]2O	2241833307	MTAQUHOOAPOYJS-MBTKJCJQSA-N	194.234	-1.212	30	10	AAEE	
N#CCN1CC2(CNC(=O)CO2)C1	2242214097	WEFCLTBDJKDHHG-UHFFFAOYSA-N	181.195	-1.289	30	10	AAEE	
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](S)CO	3871163	IJJLRUSZMLMXCN-JGWLITMVSA-N	196.224	-2.441	30	10	AAEE	
CNC(=O)CNCCC/C(N)=N/O	70605091	APGJVJMWDQTRNZ-UHFFFAOYSA-N	188.231	-1.151	30	10	AAEE	
N[C@H]1CN[C@@H](C=O)C1	72266179	MGZJPEYBWNQUHM-RFZPGFLSSA-N	114.148	-1.126	30	10	AAEE	
C#CCS(=O)(=O)C[C@@H](O)CO	75492780	VHTBMGZMLZUYRX-LURJTMIESA-N	178.209	-1.612	30	10	AAEE	
N#C[C@@H]1c2c([nH]c(N)nc2=O)N[C@@H]1O	140525729	LBITZQMUTYIANF-DUZGATOHSA-N	193.166	-1.297	30	10	AAEE	
N#CCCCNC(CO)(CO)CO	236494406	DWAQILPWVJXDGT-UHFFFAOYSA-N	188.227	-1.405	30	10	AAEE	
C/C(=N/C(N)=O)NCCC(N)=O	238051213	OOEBUEWJCIKGPE-UHFFFAOYSA-N	172.188	-1.052	30	10	AAEE	
CC(=O)[C@H](O)[C@H](O)[C@@H](O)C=O	238066535	MKKWPESNDMZCAX-HCWXCVPCSA-N	162.141	-2.143	30	10	AAEE	
Cn1nnnc1[C@H](C#N)CN	260985234	OIKKQDUORFMJRG-BYPYZUCNSA-N	152.161	-1.224	30	10	AAEE	
C[C@@H](CN/C(N)=N/O)c1nnn[nH]1	307071463	GODGBLNYUDEMKK-VKHMYHEASA-N	185.191	-1.403	30	10	AAEE	
C/N=C(/NC)N1CC(=O)NC(=O)[C@@H]1C	307440093	WVLUMTASQCPEDN-YFKPBYRVSA-N	198.226	-1.462	30	10	AAEE	
CC[C@@H](NC(N)=NN)C(=O)OC	308002472	IRNOKLQMJKVKBL-SCSAIBSYSA-N	174.204	-1.284	30	10	AAEE	
C[C@@H](O)[C@@H](C)NC(=O)[C]1C#CNN1	642854284	RZQJYNHCYBCOSY-PHDIDXHHSA-N	182.203	-1.527	30	10	AAEE	
CO[C@@H]1CNC[C@@H]1C(=O)NCC#N	690126971	MXHRMWDEXAFXRZ-NKWVEPMBSA-N	183.211	-1.139	30	10	AAEE	
C#CCNS(=O)(=O)CCCO	709637368	NJQKZDQSKUZFSX-UHFFFAOYSA-N	177.225	-1.079	30	10	AAEE	
Cn1nnc(C(=NN)NC2CCC2)n1	712302039	UOCJAMKMACRLCP-UHFFFAOYSA-N	195.230	-1.028	30	10	AAEE	
NCC#CC(=O)NC[C@]1(O)CCOC1	717427705	NEULOQXHJOWNLH-SECBINFHSA-N	198.222	-1.784	30	10	AAEE	
C#CC[C@H](CO)NC[C@H](O)C(=O)O	717809667	XPYJBPFQDRKYGO-RQJHMYQMSA-N	187.195	-1.594	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H](C)N	718141189	HOTDQZZVPGWCSQ-WDSKDSINSA-N	156.185	-1.556	30	10	AAEE	
O=C(C#CC1CC1)N1CC(O)(CO)C1	854674824	PHFVILBZGJLICI-UHFFFAOYSA-N	195.218	-1.035	30	10	AAEE	
C[C@@H]1[C@@H](N)CCN1C(=O)[C-]1C#CON1	885758886	NNCFKARWBLMOCS-RQJHMYQMSA-N	194.214	-1.038	30	10	AAEE	
CN1N=C=C(C(=O)[C@@H]2COC[C@@H]2N)N1	885802723	CGDUXMFHOUARSG-RITPCOANSA-N	196.210	-1.552	30	10	AAEE	
COC(=O)CNC(=O)[C@H](O)C=O	1866092709	YOTZASCGSNFNBJ-SCSAIBSYSA-N	175.140	-2.165	30	10	AAEE	
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CN(C[C]1NC#CN1)C1CNC1	642846591	AWQUNCAFDOLDGE-UHFFFAOYSA-N	165.220	-1.509	30	10	AAEE	
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C#CCO[C@@H]1CS(=O)(=O)C[C@@H]1O	885559026	MLQZBHSQWDJMIJ-NKWVEPMBSA-N	190.220	-1.206	30	10	AAEE	
CN1C#CN[C-]1CN1CC[C@@H](N)C1=O	885687652	ZMBYSNFJDLYEER-SSDOTTSWSA-N	193.230	-1.511	30	10	AAEE	
CN(C[C-]1C#CON1)C(=O)C1(N)CC1	885757556	XGXSRNDSAQKHFT-UHFFFAOYSA-N	194.214	-1.036	30	10	AAEE	
C[C@@H](C#N)C(=O)N1CC(CO)(CO)C1	1637850228	SFRJKLIIWZJEJO-ZETCQYMHSA-N	198.222	-1.041	30	10	AAEE	
C[C@@H](N)[C@@H](O)C(=O)NO	1879952034	KAHCXSOMZMMVAR-PWNYCUMCSA-N	134.135	-1.800	30	10	AAEE	
C=C[C@@H](N)C(=O)NC1CN(C)C1	1880952381	UYZWIDMCHUWLTC-SSDOTTSWSA-N	169.228	-1.070	30	10	AAEE	
C=C[C@H](CO)NC(=O)[C@@H](O)CCN	1882594086	IZYXHHJYDITHAQ-RQJHMYQMSA-N	188.227	-1.641	30	10	AAEE	
C#CCNC(=O)CN[C@H](CC)C(N)=O	1887693304	GZLYGRRWHJTXCL-SSDOTTSWSA-N	197.238	-1.411	30	10	AAEE	
O=C1C[C@@H](NCCC#CCO)C(=O)N1	1892492636	HMMXFESYXREKGK-SSDOTTSWSA-N	196.206	-1.623	30	10	AAEE	
Cn1nnc(=NCCC#CCO)[nH]1	1892493473	OAZBZRKOUGMMDZ-UHFFFAOYSA-N	181.199	-1.570	30	10	AAEE	
C#C[C@H](Cn1cnnc1)NN	1928684490	CBBWCOYMJQXZAR-ZCFIWIBFSA-N	151.173	-1.257	30	10	AAEE	
C#CCN(CCN)C[C@H]1CC(=O)N1	1933480163	VUGTXVHRUNUYAY-MRVPVSSYSA-N	181.239	-1.231	30	10	AAEE	
CN=C(NN)NCCN1C[C@@H]2C[C@H]2C1	1934653986	ZTSDHBGBOBXGNO-YUMQZZPRSA-N	197.286	-1.023	30	10	AAEE	
Cn1cc([C@@H](N)C(=O)NO)nn1	1953377687	ZMNIGJVNVNDAAR-SCSAIBSYSA-N	171.160	-1.680	30	10	AAEE	
C#CC[C@H](N)C(=O)N[C@H]1C[C@@H](O)C1	1954390383	KMMKGZHBIFTILT-RNJXMRFFSA-N	182.223	-1.024	30	10	AAEE	
NCC[C@@H](F)C(=O)N(O)CC(=O)O	1954719940	SQQRZRKOLYXKCT-SCSAIBSYSA-N	194.162	-1.024	30	10	AAEE	
COC(=O)[C@@]1([C@H](O)C=O)CCNC1	1954813423	MSNXGZWTEJFOJU-SVRRBLITSA-N	187.195	-1.301	30	10	AAEE	
C#CCC[C@@H](N)C(=O)NCC(=O)NC	1955350540	WUVRVOFOWPELEJ-SSDOTTSWSA-N	197.238	-1.411	30	10	AAEE	
C#CC(C)(C)N=c1nnc(=N)[nH][nH]1	2209173056	NLGCGMSVTSYBBY-UHFFFAOYSA-N	178.199	-1.075	30	10	AAEE	
C#C[C@@H](N)CO[C@@H]1COC[C@H]1O	2297030309	KXGPMSTYPXQXEW-BWZBUEFSSA-N	171.196	-1.277	30	10	AAEE	
CC(=O)N[C@H](CC(=O)O)C(=O)NO	13533400	ULKUIBUUNZMAMV-SCSAIBSYSA-N	190.155	-1.529	30	10	AAEE	
N#CCNC(=O)CN1CCCNCC1	19387159	BGVVQIYGCFARJU-UHFFFAOYSA-N	196.254	-1.079	30	10	AAEE	
N#CCNC(=O)C(=O)N1CC[C@H](O)C1	61712460	BCMVITFMIWFXBD-LURJTMIESA-N	197.194	-1.781	30	10	AAEE	
O/C(=N\c1ncn[nH]1)[C@@H]1CNCCN1	84928282	XANBQKPGVKMQII-YFKPBYRVSA-N	196.214	-1.046	30	10	AAEE	
C[C@H]1CN(O)C(=O)[C@@H]1NN	104535931	HRXGDQPORDLZPF-IUYQGCFVSA-N	145.162	-1.314	30	10	AAEE	
O=CCN1CCOC[C@@H]1CO	107119391	KFBJXCDXRQQWAP-ZETCQYMHSA-N	159.185	-1.122	30	10	AAEE	
NC(N)=NN1C(=O)CCC1=O	138284835	DVUDMOLGFPYDJB-UHFFFAOYSA-N	156.145	-1.676	30	10	AAEE	
NOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O	140508337	SSTVTHKSTRLFFP-KVTDHHQDSA-N	195.171	-3.481	30	10	AAEE	
CO[C@H]([C@H](O)C=O)[C@H](O)CO	150216094	JNAZNWGFTWHNTH-HSUXUTPPSA-N	164.157	-2.086	30	10	AAEE	
C#C[C@@H]1O[C@H](OC)[C@@H](O)[C@@H]1O	222753629	ONNJOAMHMLOAQJ-VZFHVOOUSA-N	158.153	-1.287	30	10	AAEE	
CCNC(=O)NC(=O)[C@H](C#N)NC=O	238240705	BVTILHSDMXTEEL-YFKPBYRVSA-N	198.182	-1.530	30	10	AAEE	
CSO[C@H](C=O)[C@H](O)[C@@H](O)CO	238381882	KUBSXAOLPFMNAI-KVQBGUIXSA-N	196.224	-1.437	30	10	AAEE	
N#C[C@@H]1NC[C@H](O)C[C@@H]1O	238702830	MDDQKULURNDVFH-SRQIZXRXSA-N	142.158	-1.406	30	10	AAEE	
N#C[C@H](N)CN1CCNC1=O	261076888	QTVMFPYGOWFNII-YFKPBYRVSA-N	154.173	-1.138	30	10	AAEE	
C[C@H](N/C(N)=N/O)c1nc(=O)[nH][nH]1	306720675	HJQVLLRFUZAHFR-REOHCLBHSA-N	186.175	-1.548	30	10	AAEE	
C[C@H](O)CNC(=O)[C@H](N)CS	307649939	GRALYEBKUSSMET-CRCLSJGQSA-N	178.257	-1.260	30	10	AAEE	
O[C@H]1C#CC=CC#C[C@@H](O)[C@H](O)[C@H]1O	308593614	QLAQKXAAMLNSHP-JXUBOQSCSA-N	194.186	-1.993	30	10	AAEE	
CN1CC[C@@H]1CNC(=O)C#CCN	712550828	XCNSYRBWOWMWSZ-MRVPVSSYSA-N	181.239	-1.231	30	10	AAEE	
O=C(O)C#CCNC(=O)[C@H]1CCCN1	717471237	AQFJFBUZAXIPPC-SSDOTTSWSA-N	196.206	-1.057	30	10	AAEE	
C#CC[C@H](O)CNCC(=O)NC(N)=O	717880802	VNEHAQQLECMBCI-LURJTMIESA-N	199.210	-1.845	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H](ON)C1CC1	718197509	GXZSWLWTKOENMW-SFYZADRCSA-N	198.222	-1.234	30	10	AAEE	
N[C@@H](C1=[C]NC#CN1)C1=C=NNN1	885197910	VCOXLKMBASOCNS-ZETCQYMHSA-N	175.175	-2.354	30	10	AAEE	
CS(=O)(=O)C1=C(CN)NC#CN1	885505489	XQMDRRGNARDQHH-UHFFFAOYSA-N	187.224	-1.730	30	10	AAEE	
CN1C#CN[C-]1CN=c1nn[nH]n1C	885615389	MLPBEEOOMANNNN-UHFFFAOYSA-N	192.206	-2.013	30	10	AAEE	
N[C@H]1CN(CC[C@H]2CO2)C(=O)NC1=O	953073851	SJZNQSYBBQCBSQ-WDSKDSINSA-N	199.210	-1.346	30	10	AAEE	
N#C[C@H]1C[C@H]1C(=O)NC(CO)CO	1446338562	MXCFWQZIMIUXCW-IYSWYEEDSA-N	184.195	-1.385	30	10	AAEE	
N[C@H]1COC[C@H]1CC(=O)NO	1880336784	XUNXTYFXFKIERZ-UHNVWZDZSA-N	160.173	-1.144	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H](O)CN	1880590421	IYHJMAZIVFHOCM-RITPCOANSA-N	172.184	-2.584	30	10	AAEE	
N#CCO[C@H]1CS(=O)(=O)C[C@@H]1N	1880717035	WCJBMIJDPADHCN-WDSKDSINSA-N	190.224	-1.349	30	10	AAEE	
O=C(CO)N[C@H](CCS)C(=O)O	1880852757	AVMZRQFWCWZEHV-SCSAIBSYSA-N	193.224	-1.132	30	10	AAEE	
C#C[C@@H](CO)NC[C@@H]1CNCCO1	1883928797	QPEBWNROAMGXDP-IUCAKERBSA-N	184.239	-1.442	30	10	AAEE	
CC1(C)OC[C@@H](N)[C@]1(C#N)NCCO	1901332326	ULVNCBASPHXJPM-APPZFPTMSA-N	199.254	-1.033	30	10	AAEE	
C[C@H](CN)S(=O)(=O)NOCC#N	1930369113	BZJAISWUXRQIRP-RXMQYKEDSA-N	193.228	-1.292	30	10	AAEE	
C#CCC(=O)N1CCNNCC1	1931912124	FIFHUKWYEYYEDF-UHFFFAOYSA-N	167.212	-1.054	30	10	AAEE	
C[C@@H]1C(=O)NCCN1CC#CCO	1953835629	IMPARCSLTZTHJY-MRVPVSSYSA-N	182.223	-1.198	30	10	AAEE	
N#CCCNC(=O)C1(CO)CNC1	1954018826	DPGVTBPXYUSFJQ-UHFFFAOYSA-N	183.211	-1.402	30	10	AAEE	
O=C(O)CC(=O)NCC#CCCO	2209148417	DGMBBJHSUXKFRU-UHFFFAOYSA-N	185.179	-1.037	30	10	AAEE	
C#C[C@H](CO)N=c1[nH]nc(CO)o1	2242446204	ACYWMPIPQDOZKK-RXMQYKEDSA-N	183.167	-1.610	30	10	AAEE	
COCCNCC(=O)NO	86158319	YCBMBFLCGZNVMI-UHFFFAOYSA-N	148.162	-1.272	30	10	AAEE	
NC(=O)CC/C(N)=N\O	204966134	LDWMDKUOQWRIOV-UHFFFAOYSA-N	131.135	-1.002	30	10	AAEE	
O=CCCN1C[C@@H](O)[C@H](O)C1	236541413	KRRULBUFTKZAEH-RNFRBKRXSA-N	159.185	-1.387	30	10	AAEE	
CC(=O)/C=C/[C@@H](O)[C@@H](O)CO	238036087	MGZFASKFUSKETI-DIZYNNQWSA-N	160.169	-1.154	30	10	AAEE	
CC(=O)/N=C(\N)NCCN	238115776	ZGJBLZSOFFEFRJ-UHFFFAOYSA-N	144.178	-1.604	30	10	AAEE	
CO[C@H]1O[C@@H](C=O)CO[C@@H]1O	238377917	VAOKWEFDAUGQBU-ZLUOBGJFSA-N	162.141	-1.108	30	10	AAEE	
NCC(=O)N(O)[C@H](C=C=O)C(=O)O	238601971	KPEXHSSPYULFLL-SCSAIBSYSA-N	188.139	-1.996	30	10	AAEE	
N#C[C@]1(C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)O	306391903	ZMQXFOWZWWNFJP-UVIUMZPRSA-N	199.118	-1.004	30	10	AAEE	
C#CCONS(=O)(=O)NC	306418152	ZTRRZTVJAUCDLF-UHFFFAOYSA-N	164.186	-1.395	30	10	AAEE	
CN/C(=N/N)N1CC(=O)N[C@H](C)C1	307145120	ISJMGJUHSBLLJW-RXMQYKEDSA-N	185.231	-1.744	30	10	AAEE	
O=C(NO)[C@@H]1CC[C@H](C(=O)NO)O1	307500979	MWFGWUHFQJSFBL-ZXZARUISSA-N	190.155	-1.455	30	10	AAEE	
C#CCONC(=O)[C@H]1COC[C@@H]1NC	389282032	SHZOFXRUTGQIIS-YUMQZZPRSA-N	198.222	-1.098	30	10	AAEE	
N[C@]1([C]2NC#CN2)CCOC1	642817613	UNDLNNVDQRXJMG-SSDOTTSWSA-N	152.177	-1.295	30	10	AAEE	
C#C[C@H](O)Cn1cc(CN)nn1	697002334	HTJVPHJHRSATAO-ZETCQYMHSA-N	166.184	-1.269	30	10	AAEE	
O=C(CS)N1C[C@@H](O)C[C@@H]1CO	699220346	VYNRFZJTMYTIIE-RITPCOANSA-N	191.252	-1.130	30	10	AAEE	
CC[C@H](N/C(=N/C)NN)C(=O)NC	700216106	ZDKQUHDQDJVNKM-YFKPBYRVSA-N	187.247	-1.450	30	10	AAEE	
N#CCCN1N=C=C(C(N)=O)[C-]1N	885367181	BZQXOOAZMHRUMX-UHFFFAOYSA-N	178.175	-1.340	30	10	AAEE	
C[C@H](CO)N(C)[C-]1C#CC(=N)NN1	885411776	TYBYHXANJTUIPG-ZCFIWIBFSA-N	181.219	-1.123	30	10	AAEE	
CC1=C(N)C#C[C-](O)N1C[C@@H](O)CO	885892573	HRGJJLGKEIWLCK-SSDOTTSWSA-N	197.214	-1.289	30	10	AAEE	
C#CCNC(=O)[C@@H](C)[C@@H](O)CNC	1340541343	RTKWRVHFXYTQRY-YUMQZZPRSA-N	184.239	-1.048	30	10	AAEE	
NCCCCNC(=O)[C@@H](O)C=O	1866091741	IQUDBIUYSNJZFD-LURJTMIESA-N	174.200	-1.599	30	10	AAEE	
N#CCC1CN(C(=O)[C@H](O)CN)C1	1882695616	KUMDQALFNLLNSF-SSDOTTSWSA-N	183.211	-1.322	30	10	AAEE	
C=C(CO)CN1CC[C@H](O)[C@@H](O)C1	1882906072	DEFHQKBWVJCMBC-IUCAKERBSA-N	187.239	-1.038	30	10	AAEE	
CC#CCC(=O)NC[C@@H](O)C(=O)O	1884277886	VFPUIJATUJIMJL-ZCFIWIBFSA-N	185.179	-1.039	30	10	AAEE	
C[C@H](N)C#Cc1nc(C(N)=O)no1	1889732075	CIQIFNVQYRVPOW-BYPYZUCNSA-N	180.167	-1.133	30	10	AAEE	
CCC#CC(=O)N[C@H](CN)CO	1890828804	DFFUQJVHKXUERD-SSDOTTSWSA-N	170.212	-1.164	30	10	AAEE	
COCCN[C@]1(C#N)COC[C@H]1N	1930129896	GCOQOCXKGJGOBB-HTQZYQBOSA-N	185.227	-1.158	30	10	AAEE	
O=C1C[C@@H](NCC#CCO)CN1	1934395985	OIXITIVHBHMZJF-SSDOTTSWSA-N	168.196	-1.540	30	10	AAEE	
Cn1c(=O)n(C)n(CC[C@@H]2CO2)c1=O	1934714461	LUEXLRCUWHVOSE-ZCFIWIBFSA-N	199.210	-1.326	30	10	AAEE	
O=CCN1C[C@H](O)[C@@H](O)[C@@H](CO)C1	2242187715	LODDEIZXWSBZGK-CSMHCCOUSA-N	189.211	-2.169	30	10	AAEE	
O=C1CNC(=O)N1O	5133256	RXDGHXQROICYMR-UHFFFAOYSA-N	116.076	-1.073	30	10	AAEE	
O=CCC[C@H](O)[C@@H](O)CO	39410359	GKEKEJAKZNNZPN-WDSKDSINSA-N	148.158	-1.320	30	10	AAEE	
N#CCCS(=O)(=O)CC(N)=O	58256774	NZRSSORLUUMQEM-UHFFFAOYSA-N	176.197	-1.200	30	10	AAEE	
NC[C@@H](O)[C@H](O)[C@@H](O)C=O	104640598	IKHXAQXDRKSBCU-WISUUJSJSA-N	149.146	-2.773	30	10	AAEE	
O=C(O)C(=O)ON1C(=O)CCC1=O	113160401	YHRPISBAUXFKQO-UHFFFAOYSA-N	187.107	-1.322	30	10	AAEE	
CN1CCCN(C)[C@H](/C(N)=N/N)C1	132336518	JSZCITJIFXTAMA-ZETCQYMHSA-N	185.275	-1.147	30	10	AAEE	
CC(=O)NC1=C[C@H](O)[C@H]2O[C@H]2C1=O	166050853	ROYHAMHLVIVHPH-ARDNSNSESA-N	183.163	-1.283	30	10	AAEE	
CNC(=O)[C@@H](C)/N=C(\N)N=C(N)N	216045762	DSKVQQVZFHJXLF-GSVOUGTGSA-N	186.219	-2.291	30	10	AAEE	
C[C@@H](N=C(N)N)[C@H](N)N=C(N)N	231516656	NACDFMTZGCMSPO-PWNYCUMCSA-N	173.224	-2.794	30	10	AAEE	
C#CCCC(=O)NC[C@@H](O)CO	236513455	XYTXYSVDLVRSMY-SSDOTTSWSA-N	171.196	-1.131	30	10	AAEE	
NCCCNC(=O)C=NO	254379458	ZYVDPFQBNSNJJN-UHFFFAOYSA-N	145.162	-1.089	30	10	AAEE	
CO[C@@H]1OC[C@](O)(C=O)[C@H](O)[C@H]1O	306434810	CXKMOWVXFDKPAF-DBRKOABJSA-N	192.167	-2.359	30	10	AAEE	
CN/C(N)=N/CC1(CO)COC1	306502686	DCCHGBSEVFLERZ-UHFFFAOYSA-N	173.216	-1.471	30	10	AAEE	
NC(N)=NC[C@H]1CC[C@@H](CO)O1	307172688	QJFGMPANYYZPFO-RITPCOANSA-N	173.216	-1.200	30	10	AAEE	
C[C@H]1CC(=O)NN1C/C(N)=N/O	307300992	WTRNJABQKQVCET-BYPYZUCNSA-N	172.188	-1.142	30	10	AAEE	
O=C[C@H](O)[C@H](O)[C@H](O)CP(O)O	307898973	VCEXIRYFYSJPED-LMVFSUKVSA-N	198.111	-2.436	30	10	AAEE	
C#CCC(=O)N[C@@H]1CC(=O)N(C)C1=O	606266043	KUNDADZMDQPTJT-ZCFIWIBFSA-N	194.190	-1.117	30	10	AAEE	
C[C@@H](N)[C@@H](C)NC(=O)[C-]1C#CON1	642853785	LJCAMIPYZNFVMG-PHDIDXHHSA-N	182.203	-1.134	30	10	AAEE	
C[C@@H](NC(=O)C#CCN)c1nc[nH]n1	717528498	YEEPGOAYGFQMGY-ZCFIWIBFSA-N	193.210	-1.056	30	10	AAEE	
C[C-]1NC#CN/C1=N/CC1(O)CNC1	885687627	VNHYAPBCHJFVIP-UHFFFAOYSA-N	193.230	-1.618	30	10	AAEE	
CCn1ncnc1C=NNCC(N)=O	1349821953	BYQXCUAQWFCRSJ-UHFFFAOYSA-N	196.214	-1.293	30	10	AAEE	
CC(=O)N(C)C[C@H](O)CNCC#N	1700926530	GWQKZTALPJUSQH-MRVPVSSYSA-N	185.227	-1.061	30	10	AAEE	
O=C(CS)N1CC[C@@H](O)[C@@H](O)C1	1881085363	ZTHNKFIUXHJYOE-RITPCOANSA-N	191.252	-1.130	30	10	AAEE	
N#CCC(=O)N[C@@H]1CNCC[C@@H]1O	1882572980	WCJFNUBYIAKUQE-RQJHMYQMSA-N	183.211	-1.261	30	10	AAEE	
N#CCCN1C[C@H](O)[C@@H](O)[C@@H]1CO	1883946308	RIWLQQMVSGZIIY-FXQIFTODSA-N	186.211	-1.702	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H]1CC[C@@H]1N	1884197192	FANPDQIBUBJPRY-PRJMDXOYSA-N	182.223	-1.166	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@@H]1CC(=O)NC1=O	1886068478	YHIBJCZGDJFSDY-RFZPGFLSSA-N	197.194	-1.969	30	10	AAEE	
C=C[C@@H](O)CN1CC([C@@H](O)CO)C1	1887170339	BGRITCNQFFGBRR-BDAKNGLRSA-N	187.239	-1.182	30	10	AAEE	
N#CC1(F)CN(C[C@@H](N)C(N)=O)C1	1888376373	GFDUGYLEONSMIR-RXMQYKEDSA-N	186.190	-1.654	30	10	AAEE	
Cn1cc(C#CC(=O)[C@@H](O)CN)cn1	1889210271	ZANHPQDQOVPBBV-VIFPVBQESA-N	193.206	-1.340	30	10	AAEE	
NCC#CC(=O)NC[C@@H]1C[C@@H]1CO	1954196258	IEBFNQWZEDQOJS-JGVFFNPUSA-N	182.223	-1.307	30	10	AAEE	
NCC#CC(=O)N(O)CCC(=O)O	1954718810	CMWQGABRHSZFBA-UHFFFAOYSA-N	186.167	-1.359	30	10	AAEE	
CC#CC(=O)N1C[C@@H]2C[C@H]1[C@H](O)[C@@H]2O	1955549024	LRWCLRXTJUKDJP-MFDQJXRNSA-N	195.218	-1.038	30	10	AAEE	
Cn1nc(O)n(CC#CCCO)c1=O	2209514055	KWXMOSQRFHXTEM-UHFFFAOYSA-N	197.194	-1.327	30	10	AAEE	
O=C(NO)[C@@H]1CCCN1C1CNC1	2241943841	LUUKEGFBAWZVBK-ZETCQYMHSA-N	185.227	-1.072	30	10	AAEE	
C#CC1(N(C)C)CN(C(=O)CO)C1	2242275154	PXMVFCLIRNBOAE-UHFFFAOYSA-N	182.223	-1.246	30	10	AAEE	
C[C@](O)(C=O)CO	34223620	JBCPUXACCOWZEB-BYPYZUCNSA-N	104.105	-1.071	30	10	AAEE	
C#CCNC(=O)[C@]1(N)CCOC1	82963427	JBPVBHRCYQWULA-QMMMGPOBSA-N	168.196	-1.146	30	10	AAEE	
O=C1C=C[C@H](O)[C@@H]1O	100516446	HLOLRONOOCGTRG-UCORVYFPSA-N	114.100	-1.153	30	10	AAEE	
CC(=O)NC1=C[C@H](O)[C@H]2O[C@@H]2C1=O	111430806	ROYHAMHLVIVHPH-UIISKDMLSA-N	183.163	-1.283	30	10	AAEE	
N/C(CN1CCOC[C@@H]1CO)=N/O	159097085	NHOPSZDLJBLPKT-LURJTMIESA-N	189.215	-1.574	30	10	AAEE	
N/N=C/[C@H](N)[C@@H](O)[C@H](O)[C@H](O)CO	168222609	SNUXGKIHLBLRSZ-IEEROJAVSA-N	193.203	-3.667	30	10	AAEE	
C[C@@H](CC(N)=O)NCC(=O)NCC#N	220461393	JAUQPYGFEBLDOV-LURJTMIESA-N	198.226	-1.520	30	10	AAEE	
CC(=O)O[C@H]1[C@@H](O)[C@H](O)C[C@H]1C=O	238104276	JNZISMJNEQZCOE-FKSUSPILSA-N	188.179	-1.141	30	10	AAEE	
N#C[C@@H]1CNN(CCN)C(=O)C1	260061544	MLWWWUWRZYKTIV-ZCFIWIBFSA-N	168.200	-1.178	30	10	AAEE	
N#CC[C@@H]1[C@H](O)[C@H](O)[C@H]2OCO[C@H]12	306454827	MFRNCBFXDJMEHO-DWOUCZDBSA-N	185.179	-1.007	30	10	AAEE	
NC(=O)C1CN(CC=O)C1	307011321	KUQFONRNWAUDPQ-UHFFFAOYSA-N	142.158	-1.398	30	10	AAEE	
C#CCNCC(=O)NC/C=C/C(=O)O	379517479	ZMUOBIAYKABTGZ-ONEGZZNKSA-N	196.206	-1.034	30	10	AAEE	
C#C[C@H](CO)NC1=NC[C@@H](C)N1	642870011	ATBHEPKLDVWTLD-RNFRBKRXSA-N	167.212	-1.082	30	10	AAEE	
O[C@@H]1CON(C[C-]2C#CON2)C1	642871372	QRQFMAZEMHTJPU-ZETCQYMHSA-N	169.160	-1.378	30	10	AAEE	
C#CCCN(C)C[C@H](N)C(N)=O	697506268	ZPOGEYYCNMCCTR-ZETCQYMHSA-N	169.228	-1.246	30	10	AAEE	
C[C@H](CO)NCC#CCO	717543498	LEWZEQNUHOYSII-SSDOTTSWSA-N	143.186	-1.048	30	10	AAEE	
C[n+]1[nH]nnc1C1=[S+]C(CO)=CC1	725597477	ZYIUTKJDEOGTFK-UHFFFAOYSA-O	198.251	-1.488	30	10	AAEE	
C[C-]1C#CN(C[C-]2C#CC(=N)NN2)N1	885542966	UUXHSGOSZTXDEI-UHFFFAOYSA-N	187.206	-1.060	30	10	AAEE	
NCC1=NN/C(=C2\C#CC(=O)NN2)O1	885610683	FROABLZTEINTCH-DAXSKMNVSA-N	193.166	-2.315	30	10	AAEE	
N=C=C1C#C[C-](C(=O)NCC(N)=O)O1	885610831	XTEFFPFJGRRTCT-UHFFFAOYSA-N	192.154	-1.714	30	10	AAEE	
C=C[C@@H](O)C(=O)N[C@H](C#N)CO	1334436638	PYNXBJSXEFHNNX-PHDIDXHHSA-N	170.168	-1.466	30	10	AAEE	
N[C@@H]1COC[C@H]1CC(=O)NO	1880336783	XUNXTYFXFKIERZ-RFZPGFLSSA-N	160.173	-1.144	30	10	AAEE	
N#CC[C@@H](O)CN1C[C@@H](O)CO1	1881575094	HOVYCHZDVQUQSG-RNFRBKRXSA-N	172.184	-1.131	30	10	AAEE	
N#C[C@@H](C[C@@H]1CNCCO1)NCCO	1892728102	MLLWXCLGBGJKME-RKDXNWHRSA-N	199.254	-1.161	30	10	AAEE	
C#CC1CN(C(=O)CC(N)=O)C1	1923837388	ITXVCIFATHFQQG-UHFFFAOYSA-N	166.180	-1.047	30	10	AAEE	
C=C(CO)CN1C[C@@H](O)C[C@@H]1CO	1934308151	RHMGOTODJVFQHS-BDAKNGLRSA-N	187.239	-1.038	30	10	AAEE	
CN1CCN(NCC#CCO)CC1	1934390784	DHYOFFJBTUPQLV-UHFFFAOYSA-N	183.255	-1.266	30	10	AAEE	
C#CCN[C@@H]1CN(CCOC)C[C@@H]1O	1935154676	WEVHILKGRCBGON-ZJUUUORDSA-N	198.266	-1.099	30	10	AAEE	
C#CC#CCNS(=O)(=O)C1COC1	1954158375	BPNXHKHDZPMXPJ-UHFFFAOYSA-N	199.231	-1.059	30	10	AAEE	
C#CC1CN(C(=O)[C@H](N)[C@@H](C)O)C1	1954258924	KSQSWIBGMVJSSJ-HTRCEHHLSA-N	182.223	-1.214	30	10	AAEE	
N#C[C@@H]1CNCCN1[C@@H](CN)C(=O)O	1955891856	SKPIONHKTPMQJO-RQJHMYQMSA-N	198.226	-1.804	30	10	AAEE	
C=C1C[C@H]1C(=O)NC[C@@H](O)C(N)=O	1965218465	MFDVTLJZFPCQRH-PHDIDXHHSA-N	184.195	-1.475	30	10	AAEE	
C[C@@H](O)[C@]1(O)C=CC(=O)[C@H]1O	13327651	NEVXRVUNMDEPDG-QPPQHZFASA-N	158.153	-1.402	30	10	AAEE	
N#CN/C(N)=N/C[C@H](O)CO	36436841	NKLVXEYGFKXPCU-BYPYZUCNSA-N	158.161	-2.275	30	10	AAEE	
C=CCNC(=O)C[C@@H]1NCCNC1=O	66152730	KBLBURCIFGQXQZ-ZETCQYMHSA-N	197.238	-1.233	30	10	AAEE	
N#CCCNC(=O)[C@@H]1COC[C@@H]1N	85371969	NBCSKENEDOSGSS-RQJHMYQMSA-N	183.211	-1.010	30	10	AAEE	
C[C@H](N/C(N)=N/N)C(=O)N1CCCC1	122579802	LGPXKVZQGOEJMR-LURJTMIESA-N	199.258	-1.225	30	10	AAEE	
O=C[C@@H]1CNCCN1C=O	144003382	HIRJFVFSDAJYNR-LURJTMIESA-N	142.158	-1.385	30	10	AAEE	
C#CCNCC(=O)NOCC(=O)O	219147716	SXJOGBJDLWFCBS-UHFFFAOYSA-N	186.167	-1.658	30	10	AAEE	
N#C[C@@H]1CN(C[C@@H](N)C(=O)O)CCO1	226162843	HPGFUQAJXYJSQW-RNFRBKRXSA-N	199.210	-1.377	30	10	AAEE	
C#C[C@@H](O)C#C[C@H](O)C#CC=O	238669451	LQUBWTSKWCXZNR-RKDXNWHRSA-N	162.144	-1.453	30	10	AAEE	
[BH3-][S@@+](C)CC(=O)O	238677698	UMMDBTBGQYSJQP-SSDOTTSWSA-N	119.982	-1.401	30	10	AAEE	
CO[C@@H]1O[C@H](CC=O)[C@@H](O)[C@H]1O	306453585	OIPLMFWEADCIRU-DBRKOABJSA-N	176.168	-1.332	30	10	AAEE	
C[C@@H](/C(N)=N/O)N1CC(O)C1	306850207	OZSAGSMPQQICLG-BYPYZUCNSA-N	159.189	-1.202	30	10	AAEE	
OC[C-]1NC#CN1CC1=C=S=NN1	642834237	SDTZHYQYGUMALH-UHFFFAOYSA-N	195.227	-1.639	30	10	AAEE	
N#C[C@@H]1CCN(C[C@H](N)C(N)=O)C1	694528503	RCMPORZBAQUEMU-BQBZGAKWSA-N	182.227	-1.356	30	10	AAEE	
C#CCNC[C@H](O)Cc1cnn(C)n1	702399853	BWUOBUOVCFHJIP-SECBINFHSA-N	194.238	-1.059	30	10	AAEE	
C=C[C@H](NC[C@@H](O)[C@@H](C)O)C(=O)O	717380765	VLVYIFABKGXVKD-DSYKOEDSSA-N	189.211	-1.043	30	10	AAEE	
C#C[C@@H](CO)N[C@H]1CCNC1=O	718114136	IWRHYMVKMMINQW-BQBZGAKWSA-N	168.196	-1.541	30	10	AAEE	
CNC(=O)CN(CC#N)CC(=O)NC	720535577	HMQFEANWANGIDA-UHFFFAOYSA-N	198.226	-1.696	30	10	AAEE	
C#CC[C@H](N)C(=O)N1CC[C@H]1C(N)=O	757153560	UTVDRFBFPRXVRV-BQBZGAKWSA-N	195.222	-1.577	30	10	AAEE	
CN[C@H]([C]1NC#CN1)c1nnnn1C	885208237	GLDUWGBKSLWQPA-RXMQYKEDSA-N	192.206	-1.929	30	10	AAEE	
C[C@H](CO)N(C)C1=C(N)[C](O)NC#C1	885216910	NRAHTOMHILAZCB-ZCFIWIBFSA-N	196.230	-1.105	30	10	AAEE	
C[C-]1NC#CN(CCON)C1=O	885306016	IVGASDGPVXSXQX-UHFFFAOYSA-N	168.176	-1.221	30	10	AAEE	
OCCC1=NO/C(=C2/C#CON2)N1	885388289	QCNRJGHMNDBQEZ-ALCCZGGFSA-N	181.151	-1.033	30	10	AAEE	
N=C1C#C[C-](CN2CC[C@H](O)C2)NN1	885684605	NCVPZFFRCGTQPG-QMMMGPOBSA-N	193.230	-1.327	30	10	AAEE	
C/N=C(/NN)NC[C@@H]1CCCNC1=O	885805097	WQTYWOMBFQIJCL-LURJTMIESA-N	199.258	-1.449	30	10	AAEE	
C#CCC(=O)NC[C@H]1CC(=O)N(C)N1	953030328	WRNZWMJFVLFIAK-SSDOTTSWSA-N	195.222	-1.139	30	10	AAEE	
C=C[C@@](C)(O)C(=O)N[C@@H](C#N)CO	1118770468	MRUCNDUMRBBYCH-POYBYMJQSA-N	184.195	-1.076	30	10	AAEE	
CN(C)S(=O)(=O)NCC#CCN	1880674337	DMDMAEYRAFGRTH-UHFFFAOYSA-N	191.256	-1.656	30	10	AAEE	
C=C[C@@H](N)C(=O)NCCn1cnnn1	1886052090	FAUMZYUGNFFOJN-ZCFIWIBFSA-N	196.214	-1.697	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@@H]1CCC(=O)NC1	1886065587	BIJSRIZKLDSZMH-RQJHMYQMSA-N	197.238	-1.106	30	10	AAEE	
C[C@H](C#CC(=O)O)NC(=O)CCO	1889712819	VCSPKUUNOORBLT-ZCFIWIBFSA-N	185.179	-1.039	30	10	AAEE	
C#C[C@H]1CCCN1CC(N)(CO)CO	1892580100	KJQFYSBRVQWPBA-VIFPVBQESA-N	198.266	-1.234	30	10	AAEE	
N#CC[C@@H](O)CN1CCO[C@@H](CN)C1	1903897545	CUBNBCIWIDITRF-BDAKNGLRSA-N	199.254	-1.080	30	10	AAEE	
C#CC1(O)CN(C[C@@H]2OCC[C@@H]2N)C1	1917136630	UBSGAZGLASTYEY-IUCAKERBSA-N	196.250	-1.218	30	10	AAEE	
C#CC[C@H](N)C(=O)N1C[C@@](C)(O)CO1	1930276980	KCBYAGFQZXYCFR-IONNQARKSA-N	198.222	-1.138	30	10	AAEE	
O=C(NO)[C@@H]1CCNO1	1932845461	RCJTVMAMNRAXGA-VKHMYHEASA-N	132.119	-1.215	30	10	AAEE	
C#C[C@H](CO)N=c1[nH]nco1	1953305101	NLVMXHOUQVDGMM-RXMQYKEDSA-N	153.141	-1.103	30	10	AAEE	
NC(=O)[C@H]1CCN(CC#CCO)C1	1954823884	OJHQIFUJLGIUDH-QMMMGPOBSA-N	182.223	-1.211	30	10	AAEE	
C#CC#CCNC(=O)[C@H](N)C1COC1	1957135853	AINRHEHXKQSWET-SECBINFHSA-N	192.218	-1.287	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H]1COC(=O)C1	2242592558	TUUPHKORCJLERT-PHDIDXHHSA-N	184.195	-1.069	30	10	AAEE	
CC(=O)C1=C2NCCN2CNN1	34499297	ZSQJDJLYWUYTCZ-UHFFFAOYSA-N	168.200	-1.285	30	10	AAEE	
O=C1C(CO)=CC(=O)[C@@H]2O[C@H]12	111485834	PLELZLHJHUZIGY-NKWVEPMBSA-N	154.121	-1.176	30	10	AAEE	biogenic
N/C(CCNCC/C(N)=N\O)=N/O	115907701	WZVRMIJXKTYKIW-UHFFFAOYSA-N	189.219	-1.151	30	10	AAEE	
C=CC[C@@H](N)C(=O)N(C)CC(N)=O	128214997	WLRUSTGAOSSGFY-ZCFIWIBFSA-N	185.227	-1.167	30	10	AAEE	
O=C[C@H]1CNC(=O)N1	142633282	GVQRYRQWQHIGRA-GSVOUGTGSA-N	114.104	-1.133	30	10	AAEE	
C[C@@H]1OCC[C@@H]1N/C(N)=N/N	149934186	KPSCINIMFPEVIK-WHFBIAKZSA-N	158.205	-1.058	30	10	AAEE	
C=CCC(=O)NC(CO)(CO)CO	198393568	DFYIMFIULNVTHJ-UHFFFAOYSA-N	189.211	-1.606	30	10	AAEE	
C#CCNC(=O)[C@H](CN)OC	227346082	AVKCQSYBGJBJOE-LURJTMIESA-N	156.185	-1.291	30	10	AAEE	
CO[C@@H]1[C@H](O)CO[C@@H]1[C@@H](O)C=O	238360123	YUJDNPAUYKXXSG-BDVNFPICSA-N	176.168	-1.679	30	10	AAEE	
C#CC(=O)NC(C(=O)O)C(=O)O	306452914	XSGFUEJNYBSHHL-UHFFFAOYSA-N	171.108	-1.726	30	10	AAEE	
C#C[C@H](O)[C@H](O)[C@@H](O)CO	307323951	JKPMWBIMCVSHJP-ZLUOBGJFSA-N	146.142	-2.305	30	10	AAEE	
C#CCONS(=O)(=O)CC#N	307673545	ACTKCUBYXJJLOS-UHFFFAOYSA-N	174.181	-1.006	30	10	AAEE	
N#C[C@H](N)[C@H](O)[C@H](O)[C@@H](O)CO	307915887	KPYSOEIBJBHDPC-OMMKOOBNSA-N	176.172	-3.088	30	10	AAEE	
CON=C[C@@H](O)[C@@H](O)[C@H](O)CO	379310940	DIECXUFCUPHXQL-HSUXUTPPSA-N	179.172	-2.306	30	10	AAEE	
CC(=O)N[C@@H](C=O)[C@H](O)CC(=O)O	379365712	JTRSZBSQXKPYNP-NTSWFWBYSA-N	189.167	-1.474	30	10	AAEE	
C#CCC(=O)N(CCO)CC(=O)O	388501712	SYOBDHLFXUNPKR-UHFFFAOYSA-N	185.179	-1.085	30	10	AAEE	
C#CCN(C)C(=O)[C@@H]1CNCCN1C	686929486	XODOFYKVJYCNIQ-VIFPVBQESA-N	195.266	-1.018	30	10	AAEE	
COCC#CCNC[C@H](O)C(N)=O	695760461	MLNCCHIZVZIOQG-ZETCQYMHSA-N	186.211	-1.928	30	10	AAEE	
C=C[C@H](N[C@H](C)[C@@H](O)CO)C(=O)O	698900596	QTOGDMFZYMSYTF-VQVTYTSYSA-N	189.211	-1.043	30	10	AAEE	
COCCNC(=O)C#CCN	717433729	ZKFPXYHCIGWMSQ-UHFFFAOYSA-N	156.185	-1.289	30	10	AAEE	
CO[C@@H]1CN(C(=O)C#CCN)C[C@H]1O	717532703	OTQRQAWGBAJHFY-HTQZYQBOSA-N	198.222	-1.833	30	10	AAEE	
Cn1cc(CNC(=O)C#CCN)nn1	717543368	IFTGOHQWZYWHHH-UHFFFAOYSA-N	193.210	-1.607	30	10	AAEE	
CC[C@](C)(NC(=O)C#CCN)C(N)=O	717564436	SJJQISIBTCNJQE-VIFPVBQESA-N	197.238	-1.281	30	10	AAEE	
C#CC[C@H](O)CNC[C@H](O)COC	717865202	BMWLHZANBOOXTE-IUCAKERBSA-N	187.239	-1.033	30	10	AAEE	
C#C[C@@H](CO)NC[C@H]1CN(C)CCO1	718178192	MQFODYUBPIIZED-UWVGGRQHSA-N	198.266	-1.099	30	10	AAEE	
NC[C@@H](N=C1NC(=O)C(=O)N1)C1CC1	722119407	FVLCPGJBZUCYOG-RXMQYKEDSA-N	196.210	-1.674	30	10	AAEE	
CN1C#C[C](C[C@@H](N)[C-]2NC#CN2)N1	885204633	PHRRTQMCGOKXRC-MRVPVSSYSA-N	189.222	-1.753	30	10	AAEE	
O=C1NC(=N[C@H]2C[C@H]2F)NC1=O	1881102932	FABYMOHJHHQQFS-GBXIJSLDSA-N	171.131	-1.301	30	10	AAEE	
CC#CCNC(=O)[C@@H](N)CCO	1881239194	UKXQXJURNXURLK-ZETCQYMHSA-N	170.212	-1.164	30	10	AAEE	
C=C[C@@H](N)C(=O)NN1CCOCC1	1882536125	HMUXLXLTUPRNFH-SSDOTTSWSA-N	185.227	-1.137	30	10	AAEE	
C=CC1(N=c2nn[nH]n2C)CNC1	1883432394	CWAQTLSXEQKGMS-UHFFFAOYSA-N	180.215	-1.428	30	10	AAEE	
N#CCCN1CC2(C1)OC[C@@H](O)[C@@H]2O	1886165665	AXDRJSJFUDEYPV-SFYZADRCSA-N	198.222	-1.294	30	10	AAEE	
C[C@H](N)C#CC(=O)N1C[C@@H](O)[C@H](O)C1	1889815625	BAHNYCCUVJVHMJ-XLPZGREQSA-N	198.222	-2.099	30	10	AAEE	
N#CCNC(=O)CCNCCCO	1891642137	JLQBHCBDZRCPMG-UHFFFAOYSA-N	185.227	-1.012	30	10	AAEE	
C#CCON[C@@]1(C(=O)O)CN[C@@H]1C	1893149112	AFBGFUCJCMZFGF-SVRRBLITSA-N	184.195	-1.044	30	10	AAEE	
N#C[C@@]1(NCCCO)COC[C@@H]1N	1930129587	DACZSYSNTSIWPN-JGVFFNPUSA-N	185.227	-1.422	30	10	AAEE	
NC(=O)C1(NCC#CCO)CC1	1953482472	FYCUHCFVCWQEQU-UHFFFAOYSA-N	168.196	-1.410	30	10	AAEE	
N#CCONC(=O)C1CC(O)(CN)C1	1954984853	PMPICCNDXZCIJQ-UHFFFAOYSA-N	199.210	-1.342	30	10	AAEE	
C#CC#CCNC(=O)CC[C@H](O)CN	1957141274	ZGURWJWBIUOXGX-VIFPVBQESA-N	194.234	-1.161	30	10	AAEE	
CNCCN(C)C(=O)C(=O)NCC#N	1957285172	FRTVZDPYQAXMBR-UHFFFAOYSA-N	198.226	-1.696	30	10	AAEE	
C#C[C@@H]1COCCN1C[C@@H](N)CCN	2209902096	HEXLQAIEPVVPPR-VHSXEESVSA-N	197.282	-1.004	30	10	AAEE	
C#CC(CO)(CO)N[C@H](CC)CN	2242273816	WJJNZTZFDPXHFU-MRVPVSSYSA-N	186.255	-1.330	30	10	AAEE	
C[C@H](N/C(N)=N/N)c1nn[nH]n1	82955678	UVRLYBHANGPHIB-REOHCLBHSA-N	170.180	-1.961	30	10	AAEE	
CO[C@H]([C@H](O)C=O)[C@@H](O)[C@@H](C)O	111466117	MPQBLCRFUYGBHE-MVIOUDGNSA-N	178.184	-1.697	30	10	AAEE	
N/N=C(\N)SC[C@@H](O)CO	122510918	XPRFZRMWIQTRDN-VKHMYHEASA-N	165.218	-1.739	30	10	AAEE	
CN/C(=N/N)NCCn1cccn1	164697339	ROIUSXKXCDJKLT-UHFFFAOYSA-N	182.231	-1.078	30	10	AAEE	
N#C[C@H](NC=O)C(=O)NC(N)=O	238582418	KMXNWHWONNIZAM-VKHMYHEASA-N	170.128	-2.181	30	10	AAEE	
N#CCNC(=O)Cn1ccnn1	307575030	ICNVHARYJFJQBN-UHFFFAOYSA-N	165.156	-1.082	30	10	AAEE	
C[C@H](O)[C@@H]1OCO[C@H]1[C@H](O)C=O	307702763	UTKQFBYRGWOKLX-VZFHVOOUSA-N	176.168	-1.332	30	10	AAEE	
C=CCO[C@@H](CO)[C@@H](O)CO	379044457	IHVRLRBDLXZGPG-BQBZGAKWSA-N	162.185	-1.097	30	10	AAEE	
CN1CC[C@](N)([C-]2C#CN(C)N2)C1	642856870	ZTSIFFONVFOGRP-SECBINFHSA-N	179.247	-1.038	30	10	AAEE	
C#CC[C@H](CO)NCC1(CO)COC1	717740914	UQUSDSIJPDRDAP-SECBINFHSA-N	199.250	-1.031	30	10	AAEE	
C#C[C@@H](CO)NC=O	718132725	BQDHCHHQCRXZBG-YFKPBYRVSA-N	113.116	-1.274	30	10	AAEE	
CNC[C@@H](C)N=C1NC(=O)C(=O)N1	722131089	ZAPVZAQROFMTHA-SCSAIBSYSA-N	184.199	-1.804	30	10	AAEE	
C1#C/C(=C/NN[C@H]2CCOC2)[N]N1	885199339	GVSRMQHAGDGJBF-QMMMGPOBSA-N	179.203	-1.206	30	10	AAEE	
CN(C[C]1NC#CN1)C(=O)C(C)(C)N	885216179	VNVLEYFINFJJSK-UHFFFAOYSA-N	195.246	-1.217	30	10	AAEE	
C[N+]1=C=C([C@@]2(C)CO2)NN1	885228382	KIQZXIMLFCKZIC-ZCFIWIBFSA-N	140.166	-1.006	30	10	AAEE	
C[N+]1=C=C(C(=O)[C@@H]2CCC[C@@H]2N)NN1	885687471	LYVQFRTYOGVJHW-RQJHMYQMSA-N	195.246	-1.098	30	10	AAEE	
Cc1nc(NC(=O)[C@H](O)C=O)n[nH]1	1866089650	XAUXILXXCDAYPV-SCSAIBSYSA-N	184.155	-1.389	30	10	AAEE	
C=CCN(C)C[C@@H]1NC[C@@H](O)[C@H]1O	1877844287	IWDCMVXCVWBLCS-YIZRAAEISA-N	186.255	-1.202	30	10	AAEE	
C=C[C@@H](O)COC[C@H](N)CO	1880411444	NGRCBFZQYQRODP-RNFRBKRXSA-N	161.201	-1.131	30	10	AAEE	
C=CC(=O)[C@@H](O)c1nnnn1C	1881326788	OMLQNERTCLQHMJ-RXMQYKEDSA-N	168.156	-1.001	30	10	AAEE	
C=CC1(O)CN(C(=O)C2CNC2)C1	1883355214	NUIRDIOYGWGYQN-UHFFFAOYSA-N	182.223	-1.035	30	10	AAEE	
C=CC1(O)CN(C[C@@](C)(O)CO)C1	1883356198	BVWNQXQFGXWSEM-MRVPVSSYSA-N	187.239	-1.038	30	10	AAEE	
C#CC(=O)N1CC[C@H](O)[C@@](C)(O)C1	1884000276	RKRPEBIWZDXQCR-CBAPKCEASA-N	183.207	-1.036	30	10	AAEE	
C#CC1(OC(=O)[C@H](N)[C@@H](C)O)COC1	1884801682	UBIOTCZQYIRORS-RNFRBKRXSA-N	199.206	-1.360	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H]1CN(C)C[C@H]1O	1886068808	IOAGWBNCBICPIQ-GJMOJQLCSA-N	199.254	-1.709	30	10	AAEE	
N#CCN(CC#N)C(=O)[C@@H](CN)CO	1887257251	HDWJAHIIWPWYRE-ZETCQYMHSA-N	196.210	-1.571	30	10	AAEE	
CN=C1NC(=O)[C@@]2(CC(=O)N(C)C2)N1	1887641667	JZIVEZTYCAZOAR-QMMMGPOBSA-N	196.210	-1.708	30	10	AAEE	
C[C@H](C#CC(=O)O)N=c1nn[nH]n1C	1889733434	PMLHBIYJMKPGJV-RXMQYKEDSA-N	195.182	-1.480	30	10	AAEE	
C[C@@H](N)C#CC(=O)N1CC([N+](=O)[O-])C1	1889798755	FHJSQCRSYIDAJK-ZCFIWIBFSA-N	197.194	-1.176	30	10	AAEE	
CCNC(=O)CNC(=O)C#C[C@H](C)N	1889817777	YWSZTGLUFGYWQB-ZETCQYMHSA-N	197.238	-1.411	30	10	AAEE	
CN=C(NN)N[C@@H](C)c1ncnn1C	1932830113	IHFQTLCYYCTNPN-YFKPBYRVSA-N	197.246	-1.085	30	10	AAEE	
C#C[C@H](N)Cc1nc(O)nc(O)n1	1953032758	FJVNWYSITXGAET-BYPYZUCNSA-N	180.167	-1.214	30	10	AAEE	
CN=C(NC)N1CC(O)(CO)C1	1953706789	YTSSBGJHOWIZLJ-UHFFFAOYSA-N	173.216	-1.769	30	10	AAEE	
C#CC(CO)(CO)N[C@@H]1CCN[C@H]1C	2242274054	ZQYNUPAXLFWTGV-DTWKUNHWSA-N	198.266	-1.317	30	10	AAEE	
C[C@@H](N)C#Cc1nc(=N)n(C)[nH]1	2297007304	LWUDSYFLNPLEIJ-RXMQYKEDSA-N	165.200	-1.074	30	10	AAEE	
CO[C@H](C=O)[C@H](O)[C@H](O)[C@H](C)O	6030223	VCUILRLOJMHSMR-WNJXEPBRSA-N	178.184	-1.697	30	10	AAEE	
N[C@@H](CS)CCS(N)(=O)=O	13780950	VJPTURNLUNYYNU-SCSAIBSYSA-N	184.286	-1.078	30	10	AAEE	
O=CCN1CC(O)C1	107114373	OIVFBJRBMNXQLF-UHFFFAOYSA-N	115.132	-1.138	30	10	AAEE	
C=CC[C@@H](N)C(=O)NCc1nnn[nH]1	128635285	KSZCRIRAFGXQCB-RXMQYKEDSA-N	196.214	-1.281	30	10	AAEE	
O=C[C@@H]1NC(=O)O[C@H]1CO	211925512	WVMZYLJQYCJGRK-IMJSIDKUSA-N	145.114	-1.345	30	10	AAEE	
CN1CC[C@@H](C/N=C(\N)N=C(N)N)C1	215807744	XECUVHLNNMAQIO-LURJTMIESA-N	198.274	-1.474	30	10	AAEE	
C[C@@H]1O[C@H](O)[C@@H](O)[C@@H]1C=O	238422491	UBAFZAURRWCOHN-FSIIMWSLSA-N	146.142	-1.101	30	10	AAEE	
Cn1c(C#N)cc(=O)[nH]c1=O	238528240	BXYXWCHGYQPGAP-UHFFFAOYSA-N	151.125	-1.055	30	10	AAEE	
N#CC(Cl)(C(N)=O)C(N)=O	238622362	PXSOZSTVXCQPHU-UHFFFAOYSA-N	161.548	-1.542	30	10	AAEE	
C#CCN(CC#C)S(N)(=O)=O	306321529	MVKQJQDJOUYQFQ-UHFFFAOYSA-N	172.209	-1.242	30	10	AAEE	
C=C(CO)C(=O)N1CC(CO)C1	308083801	LPANNSDXTBAPAC-UHFFFAOYSA-N	171.196	-1.014	30	10	AAEE	
C=CCNC(=O)CNCC(=O)NC	308435531	WCKWINBSPARWMQ-UHFFFAOYSA-N	185.227	-1.376	30	10	AAEE	
NN=C1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	383842595	GDPFHHFAVQDZFP-OGCOERNTSA-N	192.171	-3.268	30	10	AAEE	
NNOC(=O)CCn1ccnn1	699001394	GOZADXNGHMKWKX-UHFFFAOYSA-N	171.160	-1.410	30	10	AAEE	
C#CCN(C)C(=O)[C@H](N)CN(C)C	702337994	AAYABOVEAYDAQG-MRVPVSSYSA-N	183.255	-1.033	30	10	AAEE	
CCNS(=O)(=O)N(C)CC=O	714683057	WBYZXQPSBVEMGH-UHFFFAOYSA-N	180.229	-1.029	30	10	AAEE	
O=C1NC(=NC/C=C/CO)NC1=O	717457885	BBPFVNDUSMYFAP-OWOJBTEDSA-N	183.167	-1.863	30	10	AAEE	
CN1CCO[C@@H](CNCC#CCO)C1	717533066	SBBVJWMESFSSLW-JTQLQIEISA-N	198.266	-1.098	30	10	AAEE	
CC1(C(=O)O)CN(C(=O)C#CCN)C1	717575204	YRHQKGSIBBWRBL-UHFFFAOYSA-N	196.206	-1.118	30	10	AAEE	
C#CCNC(=O)[C@@H](C)N[C@H](C#C)CO	718173990	VYJZLYAZRCICTM-RKDXNWHRSA-N	194.234	-1.292	30	10	AAEE	
C[N+]1=C=C(C[C@H](O)[C]2NC#CN2)NN1	885209633	XUPBQRFFVQDASD-ZETCQYMHSA-N	193.210	-2.443	30	10	AAEE	
COC1=C([C@@H]2CNC[C@H]2O)NC#CN1	885757365	LOFFYSPYKGCMKX-RNFRBKRXSA-N	195.222	-1.507	30	10	AAEE	
CON=CC(=O)NCCNC(N)=O	1299985234	PACCFEJXEVAIFY-UHFFFAOYSA-N	188.187	-1.597	30	10	AAEE	
C#CCn1nnn(C)c1=O	1641293166	YIBQPRLGRNKZBI-UHFFFAOYSA-N	138.130	-1.390	30	10	AAEE	
Cn1nnnc1C=NN	1879980619	ZCNHWXUIOFORBN-UHFFFAOYSA-N	126.123	-1.497	30	10	AAEE	
C#CCN(CC#C)C(=O)[C@@H](O)CN	1881774191	JMUGCCFIFDHYCK-QMMMGPOBSA-N	180.207	-1.599	30	10	AAEE	
C=C[C@@H](N)C(=O)NCCC(=O)NC	1882536639	NYJCUROWKNOSBM-ZCFIWIBFSA-N	185.227	-1.248	30	10	AAEE	
N#CCNC(=O)[C@]1(N)C[C@@H](CO)C1	1883305193	ONEKIMMOSTZYLF-WRXNHJIOSA-N	183.211	-1.274	30	10	AAEE	
C#C[C@]1(OC(=O)[C@@H](O)CN)CCOC1	1884797378	MKOJXLVLKFCGMV-CBAPKCEASA-N	199.206	-1.359	30	10	AAEE	
CCn1nnc(CNCC#CCO)n1	1894778506	MYRWQNRWSKORGZ-UHFFFAOYSA-N	195.226	-1.222	30	10	AAEE	
C[C@H](C(N)=O)N1CCN(C)[C@@H](C#N)C1	1914898514	FAIDKKKTXSTMDO-SFYZADRCSA-N	196.254	-1.000	30	10	AAEE	
O=CCN1CC(OCCO)C1	1932101594	YPDAVXZPAJGRFV-UHFFFAOYSA-N	159.185	-1.122	30	10	AAEE	
C#CC1CC(NC(=O)[C@@H](N)CO)C1	1932832478	DEVCWKAPSNTPBG-RRQHEKLDSA-N	182.223	-1.166	30	10	AAEE	
CN(C)[S@](N)(=O)=NCC#CCO	1933477799	GCPBIRBUMQRVRH-GFCCVEGCSA-N	191.256	-1.200	30	10	AAEE	
CO[C@@H](C#N)[C@H](N)CS(C)(=O)=O	1952584702	VQPGDFHSNKXLBE-RITPCOANSA-N	192.240	-1.103	30	10	AAEE	
NC(=O)NC1CN(CCC=O)C1	1953592707	ILJUCFMGHUEADM-UHFFFAOYSA-N	171.200	-1.072	30	10	AAEE	
N#CCNC(=O)C(=O)NCCCN	1954210788	FWCSIUMAOAVALZ-UHFFFAOYSA-N	184.199	-1.909	30	10	AAEE	
C#CC(=O)N1C[C@H](O)[C@@H](O)[C@H](CO)C1	2242190591	YTSWOOFYRVNWDQ-ZKWXMUAHSA-N	199.206	-2.208	30	10	AAEE	
O=C1C=CCO[C@@]1(O)CO	14455322	FUJVJJBVXLPRQJ-LURJTMIESA-N	144.126	-1.177	30	10	AAEE	in-vitro
OC[C@H]1N/C(=N/O)[C@H](O)[C@@H](O)[C@H]1O	58631647	VBXHGXTYZGYTQG-MGCNEYSASA-N	192.171	-3.179	30	10	AAEE	in-vivo
Cn1nccc1C(=O)NC/C(N)=N/O	61665657	HQDLXTRCUHQXGC-UHFFFAOYSA-N	197.198	-1.104	30	10	AAEE	
C=C(C(=O)OC)[C@H](O)[C@H](O)CO	64549398	BHGPMGSIQRONGY-RITPCOANSA-N	176.168	-1.570	30	10	AAEE	
C[C@@H]1CN(CC=O)C(=O)C(=O)N1C	108336713	GHGMPJVFAIUWEP-ZCFIWIBFSA-N	184.195	-1.126	30	10	AAEE	
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO1	164071485	HUFWTKSCHWVPCM-KVTDHHQDSA-N	164.157	-2.540	30	10	AAEE	
N#Cc1[nH]c(=O)[nH]c1C(N)=O	238575600	WOUYLFXWWBXZJG-UHFFFAOYSA-N	152.113	-1.326	30	10	AAEE	
NO[C@@H]([C@@H](O)CO)[C@@H](O)C=O	238597707	RRDQRNQSCAKZKZ-VAYJURFESA-N	165.145	-2.842	30	10	AAEE	
N#C[C@H](N)CC(=O)N1CCNC(=O)C1	261049015	FKQZDQBORWFTEK-ZCFIWIBFSA-N	196.210	-1.814	30	10	AAEE	
C#CC(=O)N[C@@H]1CCN(C(N)=O)C1	306641971	ROHLXUOIRSQHJB-ZCFIWIBFSA-N	181.195	-1.111	30	10	AAEE	
C=CCOCCNS(N)(=O)=O	307870023	IPAUQEUVWRYTJE-UHFFFAOYSA-N	180.229	-1.018	30	10	AAEE	
C=CC[C@H](CO)NC(=O)CN	320689229	DJFSEMGSXLLYDI-ZCFIWIBFSA-N	158.201	-1.002	30	10	AAEE	
C=CCONC(=O)CNC(=O)CN	395672783	HGBPSTBRVFAJCJ-UHFFFAOYSA-N	187.199	-1.705	30	10	AAEE	
C=CCNC(=O)CN[C@H]1CCNC1=O	691601572	MCEGOLSZZGVYSM-ZETCQYMHSA-N	197.238	-1.233	30	10	AAEE	
N#CCN1CCOC[C@]1(CN)CO	703308019	LVZDPZGLDFWGRT-QMMMGPOBSA-N	185.227	-1.468	30	10	AAEE	
C#CCOCCN(C)C(=O)CON	708722177	FDWNAHRZTWJFEF-UHFFFAOYSA-N	186.211	-1.015	30	10	AAEE	
C[C@@H](CN)C(=O)NCC#CC(=O)O	717471959	KRMLGASUHGIOPZ-LURJTMIESA-N	184.195	-1.215	30	10	AAEE	
C=C[C@H](CO)NC(=O)[C@H](C)N	717481231	ONEITWCEWTWQGN-NTSWFWBYSA-N	158.201	-1.003	30	10	AAEE	
N#C[C@H]1CN(C(=O)C#CCN)CCO1	717528349	SMLOPNYRAVERNF-QMMMGPOBSA-N	193.206	-1.301	30	10	AAEE	
C[C@H](ON)C(=O)NCC#CCN(C)C	717641905	IZJWPBYTUJTMIK-QMMMGPOBSA-N	199.254	-1.054	30	10	AAEE	
C[C@@H](NC1=C=[C]NN1C)[C-]1NC#CN1	885205450	AQGRVKNZEPDALL-SSDOTTSWSA-N	189.222	-1.228	30	10	AAEE	
NCCN[C@H]1CCN2C#CN[C-]12	885282718	WZNOJMXSNNHEOR-ZETCQYMHSA-N	165.220	-1.380	30	10	AAEE	
CN(CC(N)=O)C1=NC#CC(=C=N)N1	885573172	QJDDUMXIXNVUON-UHFFFAOYSA-N	191.194	-1.544	30	10	AAEE	
CN1NC#C[C-]1C(=O)N1CC[C@@H](N)C1	885686280	ZHQYBTJKOYKQTO-SSDOTTSWSA-N	193.230	-1.511	30	10	AAEE	
CN1C#CN[C-]1C(=O)NCC1CNC1	885687553	NJQJCCKXYHFMEP-UHFFFAOYSA-N	193.230	-1.735	30	10	AAEE	
N[C@@H](CO)C1=NO/C(=C2\C#CON2)N1	885799474	SQURRCSHXYRERS-LXZBKHJPSA-N	196.166	-2.096	30	10	AAEE	
C=C[C@@](C)(O)C(=O)N1CCNNCC1	1122569940	HFOISUDNTAQXRB-SECBINFHSA-N	199.254	-1.140	30	10	AAEE	
C=C[C@@H](N)C(=O)NCC(=O)NC	1880950794	YUOAMMWCUKQVBE-RXMQYKEDSA-N	171.200	-1.638	30	10	AAEE	
CO[C@@H]1C[C@H]1N=C1NC(=O)C(=O)N1	1882820782	WVDWHAXDZDTIOY-QWWZWVQMSA-N	183.167	-1.624	30	10	AAEE	
C#CC(=O)N1CCN[C@@H]2COC[C@@H]21	1882923259	DVCKATHZIBYNOM-SFYZADRCSA-N	180.207	-1.181	30	10	AAEE	
N#CC[C@@H](O)CN1CCNNCC1	1884121031	CVWUJKFGBWFHTL-MRVPVSSYSA-N	184.243	-1.329	30	10	AAEE	
O=C1NC(=NCc2ncco2)NC1=O	1886764181	FTYAQSRCSUKATO-UHFFFAOYSA-N	194.150	-1.223	30	10	AAEE	
N#CCC(=O)N1CC([C@@H](O)CO)C1	1887181658	JEPUMDOFVMQBFB-ZETCQYMHSA-N	184.195	-1.288	30	10	AAEE	
CC#CCNC(=O)[C@@H]1NC[C@H](O)[C@H]1O	1900292303	UJZOOZNTLCRJPU-XLPZGREQSA-N	198.222	-2.181	30	10	AAEE	
N#CC[C@H](O)CNCCn1cnnn1	1904044885	BTNAWPWEBVPXFG-ZETCQYMHSA-N	196.214	-1.463	30	10	AAEE	
C#CC#CCNS(N)(=O)=O	1953173286	KDYPFZPAHMPFDJ-UHFFFAOYSA-N	158.182	-1.584	30	10	AAEE	
N#CCONC(=O)CNO	1953197617	HBIFXPYAZWLXIK-UHFFFAOYSA-N	145.118	-1.463	30	10	AAEE	
COCC#C[C@H](N)Cn1cnnn1	2209260604	ISJYSINXISQKKJ-ZETCQYMHSA-N	181.199	-1.350	30	10	AAEE	
C#C[C@H]1COCCN1C(=O)CONC	2209893826	URVSPVIGXGEHCQ-QMMMGPOBSA-N	198.222	-1.002	30	10	AAEE	
C#CC1CC(N)(C(=O)N2CC(O)C2)C1	2241462827	JDWKTOPERBANNU-UHFFFAOYSA-N	194.234	-1.070	30	10	AAEE	
C#CCO[C@H]1CNC[C@@H]1O	2241628545	RVPJPWLXQMVTLI-BQBZGAKWSA-N	141.170	-1.031	30	10	AAEE	
C[C@@H](O)[C@H](O)[C@@H](O)CC=O	17355191	JWFRNGYBHLBCMB-SRQIZXRXSA-N	148.158	-1.322	30	10	AAEE	in-vitro
O=C[C@@H](O)[C@@H](O)[C@H](O)CCO	34448740	QITFYRWXWLBOON-PBXRRBTRSA-N	164.157	-2.350	30	10	AAEE	
CN1CCN(CC=O)C(=O)C1=O	61797858	NNTJQGJAXXZIQV-UHFFFAOYSA-N	170.168	-1.514	30	10	AAEE	
N#CCNC(=O)[C@@H](N)CC(=O)O	82961622	RVGNJQRHGILBDO-BYPYZUCNSA-N	171.156	-1.572	30	10	AAEE	
CN/C(=N\N)N[C@H](C)c1nncn1C	164660021	YNKNSYXIVPLVMR-RXMQYKEDSA-N	197.246	-1.085	30	10	AAEE	
C#CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)OC	166338960	RHHGSZQBZHZCFT-NKWVEPMBSA-N	197.190	-1.246	30	10	AAEE	
C#CCCCC(=O)N[C@H](CO)C(N)=O	214332953	BICNPKXATZSHPU-SSDOTTSWSA-N	198.222	-1.248	30	10	AAEE	
CC(C)(CN/C(N)=N/N)C(N)=O	230400584	KSQDSRUVMPKSNX-UHFFFAOYSA-N	173.220	-1.724	30	10	AAEE	
CN/C(=N\N)NCCc1ncon1	231870961	XYDJPEKRTPAERF-UHFFFAOYSA-N	184.203	-1.349	30	10	AAEE	
N#C[C@@H]1CNCCS(=O)(=O)N1	260332018	YZXRABXJJLSKHT-RXMQYKEDSA-N	175.213	-1.599	30	10	AAEE	
CN(CCOCCO)C/C(N)=N/O	301048562	QPXPSSLOUBOGGZ-UHFFFAOYSA-N	191.231	-1.327	30	10	AAEE	
C#CCC(=O)N1CC[C@](O)(CO)C1	307435622	OJJFIZWXKQJTOT-SECBINFHSA-N	183.207	-1.035	30	10	AAEE	
C#CC(=O)N[C@@H]1CNC(=O)C1	307657748	BQMXTNRAIJPMGG-YFKPBYRVSA-N	152.153	-1.376	30	10	AAEE	
N#C[C@H]1C(=N)C(=NO)C(=O)NC1=O	394857277	MNQWSQFHZLQOQT-REOHCLBHSA-N	180.123	-1.367	30	10	AAEE	
C#C[C@@H](C)NC(=O)c1nnn(C)n1	575519074	DTULGCGQIXWEJT-RXMQYKEDSA-N	179.183	-1.038	30	10	AAEE	
COC(=O)[C@H](O)[C-]1NC#CN1C	642846826	VJKWRGUULJLIHE-RXMQYKEDSA-N	169.160	-1.537	30	10	AAEE	
CCN(C)C(=O)[C-]1NC#CN=C1N	642848771	VNGMDZAEUPKTCU-UHFFFAOYSA-N	179.203	-1.125	30	10	AAEE	
COCC#CCN1C[C@H](O)[C@@H](CO)C1	686990917	AJWNUXRQEULHKY-ZJUUUORDSA-N	199.250	-1.079	30	10	AAEE	
C#CCONS(=O)(=O)CCCO	688999285	SOFLXHHQQPJHHU-UHFFFAOYSA-N	193.224	-1.147	30	10	AAEE	
CO[C@H]1CNC[C@@H]1C(=O)NCC#N	690126967	MXHRMWDEXAFXRZ-BQBZGAKWSA-N	183.211	-1.139	30	10	AAEE	
C#CCNC(=O)Cn1nncc1N	713453164	RPKRXGQOVMXINQ-UHFFFAOYSA-N	179.183	-1.390	30	10	AAEE	
C[C@H](NC(=O)C#CCN)C(=O)O	717448294	JNFILPWDMOIYPB-YFKPBYRVSA-N	170.168	-1.462	30	10	AAEE	
CN(N)C1=NC(=C=N)NC#C1	885238163	FQFCHLKPQNLMEQ-UHFFFAOYSA-N	149.157	-1.156	30	10	AAEE	
NC[C@H]1C[C@H]1CN1C#CNN1	885239819	HISYKIHQRCUNBW-RQJHMYQMSA-N	152.201	-1.176	30	10	AAEE	
C#CCN(C)C(=O)[C@H](O)CN	1880167942	RJBMBEVWRHRGTG-ZCFIWIBFSA-N	156.185	-1.602	30	10	AAEE	
C#CCOCC(=O)NCC(=O)O	1881028571	KEENVYKBMQAGBX-UHFFFAOYSA-N	171.152	-1.163	30	10	AAEE	
C#CCN(CCO)C(=O)[C@H](N)C=C	1882541239	SQTPVNRYVJIPAL-MRVPVSSYSA-N	182.223	-1.046	30	10	AAEE	
C#C[C@H](N)CO[C@H](C)C(=O)NC(N)=O	1884829872	WXURJTLROALTOP-RITPCOANSA-N	199.210	-1.453	30	10	AAEE	
C=C[C@H](N)C(=O)N1CCC[C@@H]1C(N)=O	1886065888	FBJBDURESVGGDT-NKWVEPMBSA-N	197.238	-1.024	30	10	AAEE	
CCC[C@@H](NC(=O)C#CCN)C(N)=O	1886790592	SMNUOGOQZHDNAP-SSDOTTSWSA-N	197.238	-1.281	30	10	AAEE	
C#C[C@]1(N2CCNCC2)COC[C@H]1N	1887356292	DRDUULJJMONMDB-ZJUUUORDSA-N	195.266	-1.379	30	10	AAEE	
C#CCNC(=O)CNC[C@@H](C)C(N)=O	1887693141	FZUFIHAPOAYYMF-SSDOTTSWSA-N	197.238	-1.553	30	10	AAEE	
CCC#CC(=O)N1C[C@@H](O)[C@H](O)C1	1890830396	UFWIRHAJOBFEBZ-HTQZYQBOSA-N	183.207	-1.036	30	10	AAEE	
C#CCN(CCOC)C[C@H](N)C(N)=O	1932556622	PZKAITLDEQUREU-QMMMGPOBSA-N	199.254	-1.619	30	10	AAEE	
C#CC(=O)[C@@H](O)[C@H]1CNCCOC1	1934035448	CUQKBPZLGHFNFK-CBAPKCEASA-N	183.207	-1.214	30	10	AAEE	
C#CCNC(=O)[C@@H]1CNC[C@@H](O)C1	1934304632	GHEOECDCIBDFKQ-YUMQZZPRSA-N	182.223	-1.294	30	10	AAEE	
OCC#CCN1C[C@H](O)[C@@H](O)C1	1934373123	DTFVJALORCGPRU-YUMQZZPRSA-N	171.196	-1.981	30	10	AAEE	
OCC#CCN1C[C@H](O)[C@H](O)C1	1934386576	DTFVJALORCGPRU-OCAPTIKFSA-N	171.196	-1.981	30	10	AAEE	
Cn1c(=O)n(C)n(C[C@H]2CO2)c1=O	1934714716	NXASJXALAUDWIV-YFKPBYRVSA-N	185.183	-1.716	30	10	AAEE	
C=CCN(C)C[C@]1(O)CNC[C@H]1O	1935272305	QTEQUTGHLPXLOU-RKDXNWHRSA-N	186.255	-1.201	30	10	AAEE	
N#C[C@]1(NCCO)CC[C@@H]1N	1953277176	ZTPSAPIYJBQKDE-NKWVEPMBSA-N	155.201	-1.048	30	10	AAEE	
O=C1NC(=N[C@@H]2C[C@H]2CO)NC1=O	1954295956	MYSTYMRKOHGLFN-IUYQGCFVSA-N	183.167	-2.031	30	10	AAEE	
C#CC[C@H](CO)NC(=O)CNOC	1954369257	TXSNTMUVQYNMBF-SSDOTTSWSA-N	186.211	-1.362	30	10	AAEE	
O=C(O)[C@@H]1C[C@@H](OCC#CCO)CN1	1956425314	PUIZUVDHSCFTFW-SFYZADRCSA-N	199.206	-1.186	30	10	AAEE	
C#CC[C@H](N)C(=O)NCCN(C)OC	2209505290	OGKPUTDFHSSEJQ-QMMMGPOBSA-N	199.254	-1.054	30	10	AAEE	
COCC#C[C@H](O)[C@H]1[C@@H]2OCCN[C@@H]21	2209751407	QVVOOZJONSVZNK-JLIMGVALSA-N	197.234	-1.016	30	10	AAEE	
N#C[C@@H]1N=CN[C@@H]1N	39118322	QDACDFWPMHRRMS-IMJSIDKUSA-N	110.120	-1.205	30	10	AAEE	
C=CCNC(=O)[C@@H](O)CCN	83339677	JHKUQXZEWHBIPF-LURJTMIESA-N	158.201	-1.002	30	10	AAEE	
C#CC(=O)NC[C@](C)(O)C(=O)O	85231604	VDJIULAKGKYUKC-ZETCQYMHSA-N	171.152	-1.429	30	10	AAEE	
N#CCCNC(=O)c1nnn[nH]1	87441763	RVJWIKCRLBWHIO-UHFFFAOYSA-N	166.144	-1.157	30	10	AAEE	
O=C1CNC(=O)/C1=C/NCCO	100466469	VFIUJRKDPBDSKL-HWKANZROSA-N	170.168	-1.849	30	10	AAEE	
N[C@H]1/C(=N/O)O[C@@H](CO)[C@@H](O)[C@H]1O	106380501	JOZIRTXXPZZQOY-RYUZOIEFSA-N	192.171	-2.786	30	10	AAEE	
N#C/C(=N\O)C(=O)NC=O	212142780	BXVTWMNXJQRILO-XVNBXDOJSA-N	141.086	-1.387	30	10	AAEE	
N#CCNC(=O)NCCO	217264329	PXSQXGWOICNAEI-UHFFFAOYSA-N	143.146	-1.199	30	10	AAEE	
O=CCO[C@@H](O)CO	217657341	OIEIKVCEXBMETK-SCSAIBSYSA-N	120.104	-1.487	30	10	AAEE	
COC[C@H](O)[C@H](N)C#N	259528369	FBBLRYXVVQKJRU-UHNVWZDZSA-N	130.147	-1.155	30	10	AAEE	
N#C[C@@H]1OCCN[C@@H]1C(N)=O	260659593	VMHMFGKZEGLSKX-WHFBIAKZSA-N	155.157	-1.648	30	10	AAEE	
CC#CC(=O)N[C@H]1COC[C@H]1O	306752708	IRSWSJIWYSRRQV-NKWVEPMBSA-N	169.180	-1.114	30	10	AAEE	
C[C@H](N[C@H]1COC[C@H]1O)/C(N)=N/O	306755936	PLBPBZXIZIXBES-HCWXCVPCSA-N	189.215	-1.529	30	10	AAEE	
C[C@H](N[C@@H]1COC[C@H]1O)/C(N)=N/O	306755938	PLBPBZXIZIXBES-KVQBGUIXSA-N	189.215	-1.529	30	10	AAEE	
CCN1CC[C@H](N/C(N)=N/N)C1	306889714	XSTUOHVERKWIQM-LURJTMIESA-N	171.248	-1.141	30	10	AAEE	
CC(C)(O)CCN/C(N)=N/N	307294688	CQWJBFLIYHQVEN-UHFFFAOYSA-N	160.221	-1.075	30	10	AAEE	
N#Cc1cnn(C[C@H](N)C(N)=O)c1	307611556	GPBQQYONRAGHJB-LURJTMIESA-N	179.183	-1.433	30	10	AAEE	
NN=CC(C[C@H](O)[C@H](O)CO)=NN	308163288	OGECYASTVTULPM-NTSWFWBYSA-N	190.203	-2.650	30	10	AAEE	
COC(=O)[C@H](CN=C(N)N)OC	308401567	IRDKRLRIRMIANE-BYPYZUCNSA-N	175.188	-1.552	30	10	AAEE	
C#CC(=O)N1CC(C(N)=O)C1	575519724	SKRSCQPQCFVWHQ-UHFFFAOYSA-N	152.153	-1.437	30	10	AAEE	
N[C@@H]1CCO[C@@H]1C(=O)NO	575576831	BINNGHJSCXZGBK-DMTCNVIQSA-N	146.146	-1.392	30	10	AAEE	
C#CC(=O)N[C@@H]1CCOC[C@H]1O	606250443	RAYFOKPUKGWOHS-RNFRBKRXSA-N	169.180	-1.114	30	10	AAEE	
N#CC1[C@H](O)COC[C@H]1O	710021711	QAVKLASMMWTXMZ-PHDIDXHHSA-N	143.142	-1.122	30	10	AAEE	
C#CC[C@H](CO)N[C@@H]1CNOC1	717739446	JCLUTYZQQXSRKV-HTQZYQBOSA-N	170.212	-1.136	30	10	AAEE	
C#C[C@H](CO)N[C@H]1CC(=O)NC1=O	718163006	DEMYTLAIDMRHQR-RITPCOANSA-N	182.179	-2.015	30	10	AAEE	
C#CCN1C(=O)C[C@H](NC)C1=O	846701872	DYWNJCDTJQZMRS-LURJTMIESA-N	166.180	-1.034	30	10	AAEE	
CN1C#C[C]([C@H](NN)[C-]2NC#CN2)N1	885206572	OQIGMMGICBZUHC-ZETCQYMHSA-N	190.210	-2.638	30	10	AAEE	
O=C(NC[C]1C#CNN1)[C@@H]1CCNC1	885211031	MECOFJDHKCKVMC-SSDOTTSWSA-N	193.230	-1.687	30	10	AAEE	
C#C[C@@H](O)C1=C=NN(C)[C-]1CN	885275232	DCANIRQLRVUBFT-MRVPVSSYSA-N	164.188	-1.072	30	10	AAEE	
CN1C#C/C(=C2/NC(CO)=NO2)N1	885375170	BTNYWZVETOXGDO-FNORWQNLSA-N	180.167	-1.508	30	10	AAEE	
CN1NNN=C1C(=O)C1=C=NNC#C1	885555271	DPOWUIYMFAOPLX-UHFFFAOYSA-N	190.166	-2.101	30	10	AAEE	
C=C[C@H](C)NC(=O)[C-]1C#CC(=O)NN1	885613948	RJGILGJDQRTHSY-LURJTMIESA-N	192.198	-1.153	30	10	AAEE	
C=C[C@@H](O)C(=O)Nc1nn[nH]n1	1444633042	YUNUQCANXMNCEM-GSVOUGTGSA-N	169.144	-1.315	30	10	AAEE	
C#C[C@@H](C)NC(=O)[C@]1(N)C[C@@H](O)C1	1877219729	RFXHOQBTGZZVCU-BHNWBGBOSA-N	182.223	-1.024	30	10	AAEE	
C#C[C@@H](C)NC(=O)[C@@H]1NC[C@@H](O)[C@H]1O	1877831878	CUIPSZYAMFZGOZ-WCTZXXKLSA-N	198.222	-2.182	30	10	AAEE	
NC[C@H](CO)C(=O)NO	1879973489	KNOPVSKRRLJHAS-GSVOUGTGSA-N	134.135	-1.941	30	10	AAEE	
C#C[C@@H](C)C(O)(CO)CO	1880109681	FALDCNXCWOGQCR-ZCFIWIBFSA-N	144.170	-1.029	30	10	AAEE	
C#C[C@@]1(O)CCN(C(=O)[C@H](O)CN)C1	1884515280	QGIIXELPJRZVQV-VXNVDRBHSA-N	198.222	-2.097	30	10	AAEE	
C=C(CCN)CN=C1NC(=O)C(=O)N1	1893347521	HQJBKGVKTBYQQO-UHFFFAOYSA-N	196.210	-1.507	30	10	AAEE	
C#CC1(O)CN(C[C@@H](C)C(N)=O)C1	1917109711	NMXLEZVRRKNCCS-SSDOTTSWSA-N	182.223	-1.212	30	10	AAEE	
C#CC[C@H](NC[C@@H](C)O)C(N)=O	1923745399	GECIFLBETBATQX-RQJHMYQMSA-N	170.212	-1.166	30	10	AAEE	
CCNC(=NC)NCc1nn[nH]n1	1924571990	VROVDCZLGBDUMD-UHFFFAOYSA-N	183.219	-1.115	30	10	AAEE	
CCNC(=NC)NC[C@@H](O)C(N)=O	1924609203	UBAZKJKKHVSRGV-RXMQYKEDSA-N	188.231	-1.983	30	10	AAEE	
N#C[C@]1(N2CCNCC2)COC[C@H]1N	1930131423	PVKNMIQQLFNANX-BDAKNGLRSA-N	196.254	-1.489	30	10	AAEE	
OCC#CCN1CCNC[C@@H](O)C1	1934390568	AISJWFWVMWENMW-SECBINFHSA-N	184.239	-1.752	30	10	AAEE	
C#CC#CCNC(=O)C#CCN	1953738456	YMXAALJPVAAAQB-UHFFFAOYSA-N	160.176	-1.299	30	10	AAEE	
C[C@H](O)[C@H](N)C(=O)NC[C@@H](C)C#N	1954245747	AZJVRROPDWCMRN-ACZMJKKPSA-N	185.227	-1.030	30	10	AAEE	
C=C(CO)CN1CCNC[C@H]1CO	1954656262	NKWSIGKHDRXNLF-VIFPVBQESA-N	186.255	-1.199	30	10	AAEE	
C#CC#CCNC(=O)c1nn[nH]c1N	1957169150	FEVBCCVUPIFQDF-UHFFFAOYSA-N	189.178	-1.247	30	10	AAEE	
C#C[C@@H]1COCCN1C(=O)CNO	2209323366	VUSLNKQRZDTBHO-SSDOTTSWSA-N	184.195	-1.174	30	10	AAEE	
COCC#C[C@@H](O)CN1CCNCC1	2209744976	SCNVMPSLAXSFPF-SNVBAGLBSA-N	198.266	-1.098	30	10	AAEE	
O=C[C@@H](CO)OP(=O)(O)O	5830202	XWNOCINUJAJTTH-VKHMYHEASA-N	170.057	-1.345	30	10	AAEE	
C=C(C(=O)O)[C@@H](O)[C@@H](N)C(=O)O	13353319	RSYBGFZORPFBEV-QWWZWVQMSA-N	175.140	-1.600	30	10	AAEE	
NCCN[C@@H](C=O)CO	82067083	ATSLYIZFABZJIV-YFKPBYRVSA-N	132.163	-1.906	30	10	AAEE	
NC(CO)(CO)CS	104640422	OMBGKDBABRFINP-UHFFFAOYSA-N	137.204	-1.402	30	10	AAEE	
NCCN=C(CO)CO	104654015	FMLHSSOYSGTJSS-UHFFFAOYSA-N	132.163	-1.629	30	10	AAEE	
N[C@H](C=O)[C@@H](N)[C@H](O)[C@H](O)CO	111428987	MHLLXJQXRRXAQH-KVTDHHQDSA-N	178.188	-3.446	30	10	AAEE	
O=C1NC[C@H](C(=O)/C=N/O)C(=O)N1	211383860	BDQJPAKXMBGWES-BJLXHFPCSA-N	185.139	-1.529	30	10	AAEE	
N=C(N=C(N)N)N1CCC(O)CC1	216023249	YKWJERMFAYRERK-UHFFFAOYSA-N	185.231	-1.349	30	10	AAEE	
COC1=C(N)C[C@@](O)(CO)CC1=O	216915692	VDKLVAXBVXDVFS-QMMMGPOBSA-N	187.195	-1.111	30	10	AAEE	
CO[C@@H]1C[C@H](O)[C@@H]([C@@H](O)C=O)O1	238336696	KVJDLIJQLNFCDV-AXMZGBSTSA-N	176.168	-1.332	30	10	AAEE	
C[S@](=O)C[C@H](O)[C@@H](O)[C@@H](O)C=O	238505122	VENDALUDJGCYTQ-VRBHNXHXSA-N	196.224	-2.354	30	10	AAEE	
O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](S)[C@H]1O	257610429	WQWGRGFXDXMLNT-DZOCOKBZSA-N	196.224	-2.897	30	10	AAEE	
N#CCCNC(=O)[C@@H]1CNC(=O)N1	306949765	XBLOLMRGPJWWQV-YFKPBYRVSA-N	182.183	-1.302	30	10	AAEE	
C=C[C@H](O)[C@@H](O)[C@H](O)CNC	307866093	PTBNJJOIRMQWLZ-RRKCRQDMSA-N	161.201	-1.526	30	10	AAEE	
C#CCNC(=O)N[C@H](CO)CCO	308202686	ZTMDAXDBOYYBDH-ZETCQYMHSA-N	186.211	-1.338	30	10	AAEE	
C[C@H](C#N)NC(=O)C[C@@H](O)C(N)=O	308279007	WGCIRDSJWULHLX-RFZPGFLSSA-N	185.183	-1.749	30	10	AAEE	
OCC/N=C\[C@H](O)[C@H](O)[C@H](O)CO	379346020	VGKSPVVONQVWNU-IFAKAJETSA-N	193.199	-2.876	30	10	AAEE	
NC[C@H]1C[C@H](C(=O)NO)CO1	713837103	LWPNKTZYTGUPRW-CRCLSJGQSA-N	160.173	-1.144	30	10	AAEE	
CC/N=C(/NN)NC1CC(C(N)=O)C1	716685766	VNJCQWRQXFSQHD-UHFFFAOYSA-N	199.258	-1.321	30	10	AAEE	
C=C[C@@H](CO)NC[C@@H](N)C(=O)O	717505957	VVDOGSDCRVMCGB-NTSWFWBYSA-N	174.200	-1.465	30	10	AAEE	
CC[C@@H](NC(=O)C#CCN)C(=O)NC	717569521	XMLDOKLCLCGPGQ-SSDOTTSWSA-N	197.238	-1.411	30	10	AAEE	
OCC1=C=[N+](C[C]2C#CNN2)NN1	885198611	PFVUFIKIGUAOEA-UHFFFAOYSA-N	179.183	-2.832	30	10	AAEE	
CN(C[C]1NC#CN1)[C@@H]1COC[C@H]1O	885216934	RFNDHEUBJHLTKD-HTQZYQBOSA-N	196.230	-1.721	30	10	AAEE	
CC(=O)[C-]1C#CNN1CC(N)=O	885288085	XEEFSLSBZNNSNG-UHFFFAOYSA-N	166.160	-1.626	30	10	AAEE	
CN1C#CN/C1=C1/C[C@H](C(=O)O)ON1	885743337	XVYGEFTYFQOGDS-LUFONEFESA-N	195.178	-1.013	30	10	AAEE	
C#CCC(=O)NC[C@@H]1CC(=O)N(C)N1	953030329	WRNZWMJFVLFIAK-ZETCQYMHSA-N	195.222	-1.139	30	10	AAEE	
N#C[C@@]1(N)NC=NC2=NC=N[C@@H]21	1082170766	ZCAYUNJAKJTAKO-UJURSFKZSA-N	162.156	-1.395	30	10	AAEE	
C#CC[C@@H](N)COC[C@@H](O)CO	1880554704	IFWJJQWWOQDACS-SFYZADRCSA-N	173.212	-1.293	30	10	AAEE	
O=C(CS)N1CC[C@H](O)[C@@H](O)C1	1881085364	ZTHNKFIUXHJYOE-WDSKDSINSA-N	191.252	-1.130	30	10	AAEE	
O=C(O)C#CCNC(=O)CCO	1881246827	FVSUIIRNIFZLKH-UHFFFAOYSA-N	171.152	-1.427	30	10	AAEE	
N#CC[C@@H](O)Cn1cnc(=N)[nH]1	1881577864	WFJHFLUCSCMZRQ-RXMQYKEDSA-N	167.172	-1.035	30	10	AAEE	
N#CCNC(=O)[C@H]1C[C@@](O)(CN)C1	1882176837	KGXHWQDZWHFXEJ-FKQCQYRASA-N	183.211	-1.274	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@@H](C)CC(N)=O	1882533551	AREGNVANHMHFIP-NTSWFWBYSA-N	185.227	-1.120	30	10	AAEE	
CN1C(=O)C[C@@H](OCC#CCN)C1=O	1884828228	ZLHKXIWEJQGHSJ-SSDOTTSWSA-N	196.206	-1.278	30	10	AAEE	
C=C[C@H](N)C(=O)NCCn1cnnc1	1886051775	ANMONBWTIPQAFO-ZETCQYMHSA-N	195.226	-1.092	30	10	AAEE	
C#CCN(CC#C)CC(N)(CO)CO	1892579936	HROKSWBKGFIACJ-UHFFFAOYSA-N	196.250	-1.763	30	10	AAEE	
COC1(C(=O)NCC#N)CNC1	1917732692	GATYLNPAVVAWJD-UHFFFAOYSA-N	169.184	-1.385	30	10	AAEE	
N#CCCS(=O)(=O)NCC(N)=O	1926521070	LLORHHIDGPHSNL-UHFFFAOYSA-N	191.212	-1.695	30	10	AAEE	
C#CC(=O)[C@@H](O)[C@H](C)N	1929198135	CGASTWMXJDLNNL-NJGYIYPDSA-N	127.143	-1.103	30	10	AAEE	
N#CCONCCC(N)=O	1930369753	MDGKNYSEOPSPSY-UHFFFAOYSA-N	143.146	-1.093	30	10	AAEE	
N#CCONCc1cn(CCO)nn1	1930369974	OONXLHVRTVIFKW-UHFFFAOYSA-N	197.198	-1.185	30	10	AAEE	
C=C1CCN(C[C@]2(O)CNC[C@H]2O)C1	1935271086	JKRXCWJXICYLSA-NXEZZACHSA-N	198.266	-1.057	30	10	AAEE	
C#C[C@@H](N)[C@H](O)CCS(C)(=O)=O	1951588417	GYBKFAIWTYDNQB-RNFRBKRXSA-N	191.252	-1.258	30	10	AAEE	
N#CCNC(=O)[C@@H]1CO[C@H]2CNC[C@@H]12	1955555178	CQIIZNNFQUSIER-RNJXMRFFSA-N	195.222	-1.139	30	10	AAEE	
CN(C)CCN[C@@H](C#N)CC(N)=O	85623435	JHUFRCKLGMXGAJ-SSDOTTSWSA-N	184.243	-1.095	30	10	AAEE	
C[C@H](O)[C@]12O[C@@H]1OC(CO)=CC2=O	100829648	ZXCJKDVKXCEBEI-ZQASAOEGSA-N	186.163	-1.062	30	10	AAEE	endogenous,in-man
C/C(=N\N)NN	104600910	HTAKLAKDSQCGRF-UHFFFAOYSA-N	88.114	-1.258	30	10	AAEE	
CO[C@@H](CN)C(=O)NO	227384938	WGZNGKAOHXLKSQ-VKHMYHEASA-N	134.135	-1.535	30	10	AAEE	
NC(=O)CC[C@@H](NCC=O)C(=O)O	238536995	COEUYNGYFHAGER-RXMQYKEDSA-N	188.183	-1.506	30	10	AAEE	
N#CC[C@@H](N)C(=O)NCC(=O)O	238584120	FTRLBILQJFTNMM-SCSAIBSYSA-N	171.156	-1.572	30	10	AAEE	
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OC[C@@H]1O[C@H](C=NO)[C@@H](O)[C@@H]1O	255985827	LOWIEQVCSWOMAE-JGWLITMVSA-N	177.156	-2.072	30	10	AAEE	
C#CCONC(=O)[C@@H]1CNC(=O)C1	306241784	MWPPUFRONOTQLW-LURJTMIESA-N	182.179	-1.197	30	10	AAEE	
C#CCON[C@H]1COC[C@H]1O	306414185	NTJBGSPJUZXNFD-NKWVEPMBSA-N	157.169	-1.100	30	10	AAEE	
CS(=O)(=O)OC[C@H]1COCCN1	306541063	XDGUUVDLQBJJPX-ZCFIWIBFSA-N	195.240	-1.049	30	10	AAEE	
CN/C(=N\N)NCCc1cn[nH]c1	306827924	HVKUPZFVRODAIY-UHFFFAOYSA-N	182.231	-1.009	30	10	AAEE	
CN(CC#N)C(=O)[C@@H]1CNC(=O)N1	306988569	GOTVJJUNYJZHRJ-YFKPBYRVSA-N	182.183	-1.350	30	10	AAEE	
CC(=O)OCCON=C(C#N)C(N)=O	383477988	QXHWFYGRXASKSC-UHFFFAOYSA-N	199.166	-1.069	30	10	AAEE	
OC[C@H]1O[C@H](C=NO)[C@@H](O)[C@@H]1O	383582056	LOWIEQVCSWOMAE-KVTDHHQDSA-N	177.156	-2.072	30	10	AAEE	
C[C@H]1C[C@H](N=C2NC(=O)C(=O)N2)CO1	402033418	JGWVGUGYZWGWNZ-WHFBIAKZSA-N	197.194	-1.234	30	10	AAEE	
NCC#CC(=O)NCC(F)(F)CO	717480303	WKOHKRPMWBXNFY-UHFFFAOYSA-N	192.165	-1.308	30	10	AAEE	
C#CC[C@@H](O)CNCC(=N)NO	717920364	OFSIOUQIHLODLQ-ZCFIWIBFSA-N	171.200	-1.084	30	10	AAEE	
C[C@@H](CCCN)N=C1NC(=O)C(=O)N1	722122841	DQCDFWXJJZWLKO-YFKPBYRVSA-N	198.226	-1.284	30	10	AAEE	
C#CCNC(=O)CCN[C@@H](C#C)CO	843105684	VXPPKZTXSUDLOL-VIFPVBQESA-N	194.234	-1.290	30	10	AAEE	
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O[C@H]1CC[C@@H]1N1C#CNN1	885228405	MLMOKYGLWWWZCD-WDSKDSINSA-N	139.158	-1.247	30	10	AAEE	
CN1NC#C/C1=C1/N=C(CCO)NO1	885666661	ACAPQTDCIWPIRM-SOFGYWHQSA-N	194.194	-1.118	30	10	AAEE	
CC1=C(CN2C[C@@H](O)CO2)NC#CN1	885756132	BLRPZECRGKLGTK-MRVPVSSYSA-N	195.222	-1.063	30	10	AAEE	
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CN(CC(=O)O)C(=O)[C-]1C#CNN1C	885841101	BGZHQEAZHGWXOY-UHFFFAOYSA-N	196.186	-1.528	30	10	AAEE	
CN=C(NN)N1C[C@H]2COC[C@@H]21	1881021147	JNPGFHJWZDNJFS-WDSKDSINSA-N	170.216	-1.234	30	10	AAEE	
C#C[C@@H](C)CNC(=O)[C@H](N)CO	1881246255	VIIVQTDIUFBHMQ-RNFRBKRXSA-N	170.212	-1.309	30	10	AAEE	
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C=C[C@H](N)C(=O)NCc1ncn(C)n1	1886053555	TZWCFMIBFWOBBW-LURJTMIESA-N	195.226	-1.055	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H]1CCN(C)C1=O	1886065684	CHQKBUWJLAYRRQ-RQJHMYQMSA-N	197.238	-1.153	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@@H]1CCCNC1=O	1886066176	HBTQJDWXZADMTC-NKWVEPMBSA-N	197.238	-1.106	30	10	AAEE	
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C#CCNC(=O)CNC(=O)[C@H](O)CC	1888647858	QUQAASBIGBHWJO-SSDOTTSWSA-N	198.222	-1.377	30	10	AAEE	
C=C[C@H](CO)N[C@](C)(CN)C(=O)O	1893212996	CDIXXDGNTNSJMW-HTRCEHHLSA-N	188.227	-1.075	30	10	AAEE	
CCN1CCNC1=NCCNC(N)=O	1893624396	OTVOKHVMUYZSJG-UHFFFAOYSA-N	199.258	-1.064	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@H]2C[C@H](N)C2)C1	1917107365	QSQVKNLNJJTWLF-ZKCHVHJHSA-N	194.234	-1.070	30	10	AAEE	
C#CCN(C)C1=NC[C@@H](O)CN1	1921789108	BBNKEJXTSWOLEW-UHFFFAOYSA-N	167.212	-1.129	30	10	AAEE	
CO[C@@H](CN)C(=O)NOCC#N	1930368982	AAKAGFPFZZHEHD-YFKPBYRVSA-N	173.172	-1.469	30	10	AAEE	
C#CCOCCN1OC[C@@H](N)C1=O	1930876978	NZNWDNKOUWXYKN-SSDOTTSWSA-N	184.195	-1.263	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H](N)CO	1931763181	JVFCJZIAELMJAL-RITPCOANSA-N	172.184	-2.584	30	10	AAEE	
N#CCN1CCNNCC1	1931910508	NFKXXAYEGYXQAJ-UHFFFAOYSA-N	140.190	-1.080	30	10	AAEE	
C#C[C@H](CO)NC(=O)C[C@@H]1CCN1	1954883840	RZPNIUHAUUNQRM-SFYZADRCSA-N	182.223	-1.151	30	10	AAEE	
C=C1C[C@@H]1C(=O)NC[C@H](O)C(N)=O	1965218467	MFDVTLJZFPCQRH-WDSKDSINSA-N	184.195	-1.475	30	10	AAEE	
C#C[C@H]1COCCN1C[C@@H](N)CO	2209322707	OXULGNAQXNDIBY-BDAKNGLRSA-N	184.239	-1.360	30	10	AAEE	
N[C@H](C=O)[C@H](O)[C@H](O)CO	5132011	RNZJRDIKDNXKIJ-WDCZJNDASA-N	149.146	-2.773	30	10	AAEE	in-vitro
C=C1CNC[C@H](O)[C@@H]1O	27628026	WALZSKJCFVSNCO-NTSWFWBYSA-N	129.159	-1.132	30	10	AAEE	
N/C(=N/CC(=O)O)NO	28244789	QJADCXYTCUMVKH-UHFFFAOYSA-N	133.107	-1.636	30	10	AAEE	
N[C@@H]1[C@H](CO)CN[C@H]1CS	34115422	SQVAHQOPSZZTKS-HCWXCVPCSA-N	162.258	-1.176	30	10	AAEE	
OC[C@@H](CS)OC[C@H](O)CO	114041433	JFMYSCQPLCABDF-RITPCOANSA-N	182.241	-1.353	30	10	AAEE	
CNC(=O)ONN(C)OC(=O)NC	231514041	FNYHZXYPTFLRAG-UHFFFAOYSA-N	192.175	-1.035	30	10	AAEE	
N#CCC[C@@H]1NC[C@H](O)[C@@H](O)[C@@H]1O	238702969	UPBSRRPOTHKERG-RULNZFCNSA-N	186.211	-1.655	30	10	AAEE	
C=C1O[C@H](OC)[C@H](O)[C@H](O)[C@@H]1N	306321492	MHJDATGSJUTVNM-GBNDHIKLSA-N	175.184	-1.448	30	10	AAEE	
CN(CC[S@](C)=O)/C(N)=N/N	307653747	LRAXRDRSCYKUOU-NSHDSACASA-N	178.261	-1.515	30	10	AAEE	
CC(=NO)[C@@H]1OC(=O)[C@H](O)[C@H]1O	308098712	FMSJCPFRHSYBJM-WDCZJNDASA-N	175.140	-1.516	30	10	AAEE	
C#CCNC(=O)[C@@H](CO)NC(N)=O	379356476	OEPLVEPEYVPVKS-RXMQYKEDSA-N	185.183	-2.235	30	10	AAEE	
C#CCONS(=O)(=O)[C@@H](C)CN	398295492	KGQKYSFYUDHXQW-LURJTMIESA-N	192.240	-1.182	30	10	AAEE	
CO[C@@H]1CNC[C@@H]1C(=O)NO	575452128	HJIMEVDZUBTQOR-CRCLSJGQSA-N	160.173	-1.274	30	10	AAEE	
C#CC(=O)NC1(CN)COC1	575592961	UIKOPSSYMKLVFZ-UHFFFAOYSA-N	154.169	-1.537	30	10	AAEE	
C#CC[C@H](N)[C@@H](O)c1nnn(C)n1	642860279	YHBSVMCPHCICMS-NTSWFWBYSA-N	181.199	-1.406	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H](C)CNC	718143509	KUDJCQISSYGFMY-JGVFFNPUSA-N	184.239	-1.048	30	10	AAEE	
C#CC(=O)N1NC(=O)C[C@@H]1C(=O)O	885403303	MBRGHENGKLHXGL-SCSAIBSYSA-N	182.135	-1.664	30	10	AAEE	
COC1=C(N)C#C[C-](N2NC#CN2)N1	885573234	YGDAPNRROMRQRP-UHFFFAOYSA-N	190.186	-1.900	30	10	AAEE	
C#CCNC(=O)[C@@H](C)N1NN=C=C1N	885615203	ABBDHNZOIXIYRY-ZCFIWIBFSA-N	193.210	-1.671	30	10	AAEE	
CN(C[C-]1C#CON1)[C@@H]1CNC[C@H]1O	885850980	MGHSYBZTYZTZFU-RKDXNWHRSA-N	196.230	-1.721	30	10	AAEE	
N#CCC(=O)N[C@H]1CNC[C@@H]1O	1880935956	OJSRVORFTCMTRY-WDSKDSINSA-N	169.184	-1.651	30	10	AAEE	
N#CCONC(=O)[C@H](N)CCO	1881244254	PIBBFZBWQSUGAR-RXMQYKEDSA-N	173.172	-1.733	30	10	AAEE	
C#C[C@H](N)CO[C@H]1CN(C)C[C@@H]1O	1881932146	IRFLWUXGSMZTET-CIUDSAMLSA-N	184.239	-1.362	30	10	AAEE	
C#C[C@H]1CCN1C(=O)[C@H](O)CCN	1882598930	KLIXHCWDLWZTBX-JGVFFNPUSA-N	182.223	-1.070	30	10	AAEE	
C#CC1(O)CCN(C[C@H](O)CN)CC1	1884561358	UNDMZOCGMDQQQJ-SECBINFHSA-N	198.266	-1.234	30	10	AAEE	
O=C(Cn1cncn1)N1CC(=NO)C1	1892112503	HURKHGABXAHTCX-UHFFFAOYSA-N	195.182	-1.050	30	10	AAEE	
N#CC[C@@H](O)Cn1[nH]c(=N)ccc1=O	1903813864	NGWQIUIQLHJHIA-ZCFIWIBFSA-N	194.194	-1.070	30	10	AAEE	
C#CC1(O)CN([C@H]2COC[C@@H]2O)C1	1917107019	GOARFDRABLPQPT-YUMQZZPRSA-N	183.207	-1.574	30	10	AAEE	
C#CC1(O)CN(C[C@@H](O)CF)C1	1917107312	PIMMPDLSZITDGA-ZETCQYMHSA-N	173.187	-1.003	30	10	AAEE	
CNS(=O)(=O)CC(C)=NN	1923414792	SEDYTCFMFOKKAZ-UHFFFAOYSA-N	165.218	-1.130	30	10	AAEE	
Cn1ncc(C#C[C@@H](N)CO)n1	1923934806	CHDLLTUJBNSFJY-ZCFIWIBFSA-N	166.184	-1.514	30	10	AAEE	
C=CC(=O)[C@H](O)c1nnn(C)n1	1929221788	SOIRRQRTLQBUSZ-YFKPBYRVSA-N	168.156	-1.001	30	10	AAEE	
C[C@@]1(C(=O)NOCC#N)CNCCO1	1930361768	OXNJMTWOLTWCRD-QMMMGPOBSA-N	199.210	-1.064	30	10	AAEE	
C#CCN(CCO)C[C@@]1(O)CCNC1	1933466149	ICIOOVHVTTYLRF-SNVBAGLBSA-N	198.266	-1.362	30	10	AAEE	
C#CC#CCNC(=O)CNC	1953336942	ZMLHANFAVVIYDQ-UHFFFAOYSA-N	150.181	-1.041	30	10	AAEE	
N#CCC(=O)NC[C@@H]1CNC[C@H]1O	1954223607	QUYXAPWCPYFLSZ-NKWVEPMBSA-N	183.211	-1.403	30	10	AAEE	
OCC#CCO[C@@H]1CN[C@H]2COC[C@@H]12	1955246284	MLJCSHOECKTIAE-KXUCPTDWSA-N	197.234	-1.015	30	10	AAEE	
C[C@H](C#N)C(=O)N1CC(N)(C(N)=O)C1	1957290434	XLMVMYYXIBBOGK-RXMQYKEDSA-N	196.210	-1.829	30	10	AAEE	
C#CCN(OC)C(=O)[C@H](N)CO	2241797606	OVVPOHIPVWPHME-ZCFIWIBFSA-N	172.184	-1.671	30	10	AAEE	
C#CC(CO)(CO)N=c1ncs[nH]1	2242287635	WIWLJAVMFPITNV-UHFFFAOYSA-N	199.235	-1.272	30	10	AAEE	
N#C/N=C(\N)NCCO	5810851	IIXXKZSXDZZOBL-UHFFFAOYSA-N	128.135	-1.636	30	10	AAEE	
N#CCN1C(=O)COCC1=O	41043018	OSWZYKKFIMJBBU-UHFFFAOYSA-N	154.125	-1.105	30	10	AAEE	
CN/C(=N\N)NCc1nc(C)no1	164690586	RBBUPRZITGXJED-UHFFFAOYSA-N	184.203	-1.083	30	10	AAEE	
CCN/C(=N/N)NCCn1ccnn1	165624992	HCNPCSUDTHXVNG-UHFFFAOYSA-N	197.246	-1.293	30	10	AAEE	
COC(=O)NS(=O)(=O)NCC#N	168519277	PJCLVZJRQYGMER-UHFFFAOYSA-N	193.184	-1.300	30	10	AAEE	
C#C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	169672028	ZAEJKEDRBYAUHS-JAJWTYFOSA-N	188.179	-2.538	30	10	AAEE	
O=C1C(CO)=C(CO)C(=O)[C@@H]2O[C@@H]12	214183340	WETLYINGBWDTNI-YUMQZZPRSA-N	184.147	-1.813	30	10	AAEE	
C=C1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	255975158	GUNAWUQZIVSTCQ-MVIOUDGNSA-N	176.168	-2.026	30	10	AAEE	
N#CC[C@]1(O)CC(=O)NC1=O	260060474	BEUKWZMIUQLVKD-LURJTMIESA-N	154.125	-1.322	30	10	AAEE	
C[C@](O)(C=O)[C@@H](O)[C@](C)(O)CO	307901698	HGAMTTQRUCUQBN-DSYKOEDSSA-N	178.184	-1.960	30	10	AAEE	
O=C[C@H](O)[C@H](O)[C@](O)(CO)C(=O)O	388309986	PRKVZASOQQRMMA-RVJQKOHUSA-N	194.139	-3.285	30	10	AAEE	
C=CCOCC(=O)NCC(N)=O	388491876	HSMDXSAWVWHSTH-UHFFFAOYSA-N	172.184	-1.210	30	10	AAEE	
NC[C-]1C#CN(CC2=C=S=NN2)N1	642834495	AIHGDUWTKDZZGP-UHFFFAOYSA-N	194.243	-1.672	30	10	AAEE	
C[C@H](NC(=O)[C]1C#CNN1)[C@@H](C)N	642836598	MPPGQPIKYFJSAY-RITPCOANSA-N	181.219	-1.561	30	10	AAEE	
NCC#CC(=O)NN1CCOCC1	717443814	MJAPNWPNPCWXCP-UHFFFAOYSA-N	183.211	-1.688	30	10	AAEE	
COCC(=O)NCC#CC(=O)O	717656647	FXCHYSCQPVKUIN-UHFFFAOYSA-N	171.152	-1.163	30	10	AAEE	
C#CCN1CC(NC(=O)CC(N)=O)C1	1665113152	PLTVSXQQFFQDSV-UHFFFAOYSA-N	195.222	-1.705	30	10	AAEE	
C#CCC(=O)N[C@@H]1COC[C@H]1N	1878154075	YJXJFQDYVPXOEG-RNFRBKRXSA-N	168.196	-1.148	30	10	AAEE	
C#CC1(OC[C@H](O)C(=O)O)COC1	1881911541	XLJYFOLUBLYCKA-LURJTMIESA-N	186.163	-1.149	30	10	AAEE	
C=CC1(O)CN(C[C@H](N)C(N)=O)C1	1883356736	JFQMYGDOKLPGDC-LURJTMIESA-N	185.227	-1.968	30	10	AAEE	
C#CCOC(=O)[C@@H]1NC[C@H](O)[C@@H]1O	1883946187	NLCNBKIEKQNUSB-XVMARJQXSA-N	185.179	-2.144	30	10	AAEE	
C=C[C@@H](N)C(=O)N1CC(O)(C(N)=O)C1	1886068342	XMTRSVQXUYYUFP-RXMQYKEDSA-N	199.210	-2.442	30	10	AAEE	
CO[C@@H]1C[C@H]1CN=C1NC(=O)C(=O)N1	1887308835	YLDVCMJFLDYNOC-CRCLSJGQSA-N	197.194	-1.377	30	10	AAEE	
C#CCNC(=O)CNC(=O)C(C)(C)N	1887695528	ZGUXGVWCHXOWRG-UHFFFAOYSA-N	197.238	-1.411	30	10	AAEE	
C#CCN(CC#C)C1(C(=O)O)CNC1	1893005910	PAUWUSDFVLDBRH-UHFFFAOYSA-N	192.218	-1.019	30	10	AAEE	
C#CC#CCN[C@](CN)(CF)C(=O)O	1893192148	VXANYWLCSGIPOR-VIFPVBQESA-N	198.197	-1.036	30	10	AAEE	
C=C1CN(C[C@@]2(O)CCNC[C@@H]2O)C1	1893842434	TWDGFKCGXWWNRB-UWVGGRQHSA-N	198.266	-1.057	30	10	AAEE	
C#CCOC1CN(C(=O)[C@@H](N)CO)C1	1931767087	BXOCZZQVTVDUHZ-QMMMGPOBSA-N	198.222	-1.833	30	10	AAEE	
C#C[C@H](O)[C@H](N)C1COC1	1953189801	SJJGGSKAEGCRDF-NKWVEPMBSA-N	141.170	-1.046	30	10	AAEE	
C#C[C@H](C)N(C)C(=O)[C@@H](N)CO	1953722029	LZTLQJTVBXZVKK-BQBZGAKWSA-N	170.212	-1.214	30	10	AAEE	
C[C@H](C=O)N(C)[C@@H]1CC(=O)NC1=O	1954037448	WAGXYIRRFJCITH-PHDIDXHHSA-N	184.195	-1.079	30	10	AAEE	
C#CCCN1C[C@H](O)[C@@H](O)[C@@H](CO)C1	2242189891	PAWQIXOYEGQDOZ-UTLUCORTSA-N	199.250	-1.344	30	10	AAEE	
CN(C)CCN/C(N)=N/O	52833104	PETXIPRRHBOBEW-UHFFFAOYSA-N	146.194	-1.159	30	10	AAEE	
C#CCN1CCNC[C@H]1C(N)=O	84024406	JHSWDJWRVRYFNZ-ZETCQYMHSA-N	167.212	-1.621	30	10	AAEE	
NC(N)=N/C(N)=N/[C@H]1CCC(=O)NC1	215768525	GFQBYBZNPAGURX-BYPYZUCNSA-N	198.230	-2.147	30	10	AAEE	
C[C@@H](CC(N)=O)N[C@H](C)/C(N)=N/O	220556819	FLEMKGFLWUUIPK-CRCLSJGQSA-N	188.231	-1.025	30	10	AAEE	
N#CCNC(=O)CN[C@@H]1CNC(=O)C1	229150962	WGYNRQKDLGJJAQ-LURJTMIESA-N	196.210	-1.896	30	10	AAEE	
CC#CCNC[C@H](N)C(N)=O	232476642	ISNXKOWWKRUSMM-LURJTMIESA-N	155.201	-1.588	30	10	AAEE	
CO[C@@H](CO)[C@H](OC)[C@@H](O)C=O	238383485	ZLFUVDOTRQYQKZ-LYFYHCNISA-N	178.184	-1.432	30	10	AAEE	
CN/C(=N\N)N[C@H](C)c1ncn(C)n1	307469781	UILKPERSANSOOC-RXMQYKEDSA-N	197.246	-1.085	30	10	AAEE	
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C#CCN(C)C(=O)C1=NNC(=O)C1	307552284	QBQPRFOJKZFYRO-UHFFFAOYSA-N	179.179	-1.046	30	10	AAEE	
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CC#CCC(=O)NC[C@@H](O)CN	1881643510	HUWAZVREIYERFI-ZETCQYMHSA-N	170.212	-1.164	30	10	AAEE	
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C#CC1(O)CN([C@@H](CN)CF)C1	2241297194	IGDKMCBTWGYITH-SSDOTTSWSA-N	172.203	-1.037	30	10	AAEE	
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C#C[C@@H](C)NC[C@H](O)C(N)=O	228693354	SUJGMHMCDGFDST-RITPCOANSA-N	156.185	-1.556	30	10	AAEE	
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C#C[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1O	307143287	KWXOOGIFRPTABK-GBNDHIKLSA-N	158.153	-1.551	30	10	AAEE	
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C#CCNS(=O)(=O)[C@H](C)CN	307657206	RWHQBOCQCUBELN-ZCFIWIBFSA-N	176.241	-1.114	30	10	AAEE	
C#CCNC(=O)COCCO	307908336	UEYHNVLRWBNFEP-UHFFFAOYSA-N	157.169	-1.255	30	10	AAEE	
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C#C[C@@H](NN)[C@H]1CCS1(=O)=O	1930853067	MEIDAIXXTPPPIG-PHDIDXHHSA-N	174.225	-1.361	30	10	AAEE	
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C#CC#CCNC(=O)C1(NC)COC1	1957148485	WTGRAUWMXDOAIF-UHFFFAOYSA-N	192.218	-1.272	30	10	AAEE	
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N#CC(C#N)=S=C(N)N	104572746	DPWGBVBVYWSOSA-UHFFFAOYSA-N	140.171	-1.056	30	10	AAEE	
OC[C@H]1O[C@H](O)[C@@H](S)[C@@H](O)[C@@H]1O	143810675	PUWSGNUNXQAYLM-PQMKYFCFSA-N	196.224	-2.284	30	10	AAEE	
C[C@H](O)[C@H](O)[C@@H](O)C(O)(O)C=O	167817886	OBMZCXZLLMWTAD-VAYJURFESA-N	180.156	-3.031	30	10	AAEE	
CC(=O)N[C@H](C=O)C(N)=O	215386208	PJEIYXISVXMTKK-SCSAIBSYSA-N	144.130	-1.825	30	10	AAEE	
CO[C@H](C=O)[C@@H](O)[C@@H](CO)OC=O	238398208	JCQBAHMQCYUOPO-FSDSQADBSA-N	192.167	-1.905	30	10	AAEE	
Cn1nnnc1[C@@H](C#N)CN	260985235	OIKKQDUORFMJRG-SCSAIBSYSA-N	152.161	-1.224	30	10	AAEE	
Cn1nccc1[C@H](N)C(=O)NO	402787591	RKVJDKXAPFABBI-YFKPBYRVSA-N	170.172	-1.075	30	10	AAEE	
CN(O)C(=O)[C@H]1OCC[C@H]1N	575591073	RZLXRARYOAASTR-UHNVWZDZSA-N	160.173	-1.050	30	10	AAEE	
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C[C@@H](NCC#CCO)[C@@H]1CNCCO1	717470005	MKLLUHMOOCAFAM-ZJUUUORDSA-N	198.266	-1.051	30	10	AAEE	
C=C[C@H](CO)NC(=O)C[C@@H](O)CN	717482268	VXBZWBQGLZDBGT-RNFRBKRXSA-N	188.227	-1.641	30	10	AAEE	
C[n+]1nn[nH]c1[C@@H](O)C1=[S+]C=NC1	725597135	ISRRDOGHCNWRJL-YFKPBYRVSA-O	199.239	-2.041	30	10	AAEE	
O=C(O)[C@@H]1CCN1/C(O)=C1/C#CN[N]1	885212874	RDVSQNXGULARIC-LURJTMIESA-N	194.170	-1.044	30	10	AAEE	
C#C[C@H](O)C1=C=C(N)N(C)N1	885239204	AMSOPTVOLOBGHX-LURJTMIESA-N	151.169	-1.287	30	10	AAEE	
CN1C#C[C-]([C@H]2CNC[C@H]2O)N1	885288336	BEHWUNCCZRAEJJ-HTRCEHHLSA-N	166.204	-1.490	30	10	AAEE	
CC1=C(N2C[C@H](O)[C@H](O)C2)NNC#C1	885756127	AWDVUYAVXLXNAQ-OCAPTIKFSA-N	195.222	-1.676	30	10	AAEE	
C#CCN[C@H](CC)CNC(=O)C(N)=O	1318567496	GWIMAPLRPDTCDQ-SSDOTTSWSA-N	197.238	-1.411	30	10	AAEE	
CC(C)(O)C(=O)N[C@@H](C#N)CO	1329326632	XAABQMVBKHKYBO-YFKPBYRVSA-N	172.184	-1.242	30	10	AAEE	
O=C[C@H](O)[C@@H]1COCCO1	1880101601	IBOUIGUOTXXGIK-WDSKDSINSA-N	146.142	-1.038	30	10	AAEE	
C[C@H]1NC[C@@]1(C#N)NCCO	1880293775	RBNJSKDIYFKNJE-RNFRBKRXSA-N	155.201	-1.178	30	10	AAEE	
NCC#CCOC[C@@H]1CC(=O)N1	1880673503	DKMMQCVSZZANST-ZETCQYMHSA-N	168.196	-1.146	30	10	AAEE	
O=CCN1C[C@H](O)[C@@H](O)[C@@H]1CO	1881524012	FBQSCGSJYRGLRN-ACZMJKKPSA-N	175.184	-2.416	30	10	AAEE	
NC[C@H](CO)N=C1NC(=O)C(=O)N1	1882478122	ZVJKDKFNHUDSQP-GSVOUGTGSA-N	186.171	-3.092	30	10	AAEE	
C#CCNC(=O)[C@@H]1NCC[C@H](O)[C@H]1O	1886188973	RGIAXADBYURYJQ-XLPZGREQSA-N	198.222	-2.181	30	10	AAEE	
CN=C(NC)N1CC2(COC(=O)N2)C1	1893483701	USUFFTWLZICZQG-UHFFFAOYSA-N	198.226	-1.014	30	10	AAEE	
C#CCNC(=O)CNC(=O)/C=C\CN	1896544510	HONQGXWFSVSYDT-ARJAWSKDSA-N	195.222	-1.633	30	10	AAEE	
C#C[C@H](CO)NC[C@@]1(C)COCCN1	1900319396	PAPMVQGUAMSUNU-ZJUUUORDSA-N	198.266	-1.051	30	10	AAEE	
C#CC1CN(C[C@]2(O)CNC[C@H]2O)C1	1935262320	AXIKJVHIMBCRSP-NXEZZACHSA-N	196.250	-1.753	30	10	AAEE	
N#CCN[C@H]1CCO[C@H]1C(N)=O	1953743146	BVWAUFNFTMGHDP-NTSWFWBYSA-N	169.184	-1.258	30	10	AAEE	
C#CC[C@H](N)C(=O)N[C@H]1C[C@H](O)C1	1954390381	KMMKGZHBIFTILT-FXQIFTODSA-N	182.223	-1.024	30	10	AAEE	
O[C@@H]1COC[C@@H]1CCN=C1NCCN1	1956490429	BCBAOBAQMYRAKJ-JGVFFNPUSA-N	199.254	-1.067	30	10	AAEE	
CC#CC[C@@H](CO)NC(CO)CO	2209372625	HUHCGWWALBZOBC-QMMMGPOBSA-N	187.239	-1.297	30	10	AAEE	
C#CC(=O)N1C[C@H](O)[C@@H](O)[C@H]1COC	2209502427	ZPNKNLNEJDXOTL-FJXKBIBVSA-N	199.206	-1.801	30	10	AAEE	
C#CC(CO)(CO)OCCCN	2242349224	JDPUCMYNZATJJZ-UHFFFAOYSA-N	173.212	-1.292	30	10	AAEE	
CCN/C(CS(C)(=O)=O)=N\N	69716761	OJJVWVKRYGXQKB-UHFFFAOYSA-N	179.245	-1.087	30	10	AAEE	
O=C(O)CNC(=O)NCC(=O)NO	145236476	KFEGNYHQUDJMIU-UHFFFAOYSA-N	191.143	-2.124	30	10	AAEE	
C[C@@H](N)[C@@H](O)C=O	145970892	DNQYOBWUJOGXAC-DMTCNVIQSA-N	103.121	-1.107	30	10	AAEE	
C=CCN1C(=O)[C@@H](O)[C@@H](O)C1=O	196373356	BDCCWNNZWJTJJI-SYDPRGILSA-N	171.152	-1.737	30	10	AAEE	
N/N=C(\N)NC[C@H](O)C(F)F	236165593	HBHUJWNVQMUARL-REOHCLBHSA-N	168.147	-1.610	30	10	AAEE	
CN(OS(=O)(=O)O)C(=N)N	238296764	DTWYVIABXRSAQU-UHFFFAOYSA-N	169.162	-1.454	30	10	AAEE	
Nc1nc(N)nc(/N=C/[C@@H](O)CO)n1	238662487	HCZXXIOKJPBAMQ-FESNCQOQSA-N	198.186	-1.909	30	10	AAEE	
O=CCCC[C@H](O)[C@@H](O)C(=O)CO	238688107	UFKBEWOBJJIMIJ-POYBYMJQSA-N	190.195	-1.361	30	10	AAEE	
N/C(CN1CC[C@](O)(CO)C1)=N\O	306373403	JFZFJMSHMZNQLT-SSDOTTSWSA-N	189.215	-1.838	30	10	AAEE	
C#CC(=O)N(C)[C@@H]1COC[C@H]1O	306702895	AIASXDPILLACBI-RNFRBKRXSA-N	169.180	-1.162	30	10	AAEE	
C#CCO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	306811229	WJQCZNVPQVCGCQ-ULAWRXDQSA-N	188.179	-1.925	30	10	AAEE	
Cn1nnc(CN/C(N)=N/O)n1	307378459	WXQIGCNLCFXCEH-UHFFFAOYSA-N	171.164	-1.996	30	10	AAEE	
N/N=C(\N)Cn1cncn1	307626057	HIPLZBAPXLVQOF-UHFFFAOYSA-N	140.150	-1.491	30	10	AAEE	
C=C[C@H](NCc1nnnn1C)C(=O)O	389395025	YYFIAIALKXTTGU-YFKPBYRVSA-N	197.198	-1.061	30	10	AAEE	
C#C[C@@H](O)[C@@H](N)COC	575506190	XTFGZVBUVXGOFK-NTSWFWBYSA-N	129.159	-1.046	30	10	AAEE	
N#CC[C@@H]1NN[C@@H](N)[C@H]1C#N	585664884	LDZZMFCCUBYZOH-HCWXCVPCSA-N	151.173	-1.199	30	10	AAEE	
C/N=C(/NC)N[C@@H]1COCC[C@H]1O	606258518	HGTRUIPETULMBD-RNFRBKRXSA-N	187.243	-1.069	30	10	AAEE	
N#CCCCNC(C(N)=O)C(N)=O	695307038	ZOVOZUHFOZQMTF-UHFFFAOYSA-N	184.199	-1.781	30	10	AAEE	
C#C[C@@H](CO)NC[C@H](C)C(N)=O	718160530	GMYZZOABIQOMON-BQBZGAKWSA-N	170.212	-1.309	30	10	AAEE	
C[C@@H](C=O)[S@](=O)CC(=O)C(=O)O	725377231	KTUUAHLAUXLKSV-DILCMSKXSA-N	192.192	-1.024	30	10	AAEE	
CC1=C=C([C@H](O)[C]2NC#CN2C)NN1	885206543	RROATRLMDNNMDQ-QMMMGPOBSA-N	191.214	-1.215	30	10	AAEE	
C[C@H](O)CNC(=O)[C-]1C#CON1	885317721	XRPIRZIQGWDTKI-YFKPBYRVSA-N	169.160	-1.489	30	10	AAEE	
C=C[C@H](CO)NCCc1nnnn1C	1333040292	XAVZVTVHBUDYGP-SSDOTTSWSA-N	197.242	-1.111	30	10	AAEE	
O=C1NC(=N[C@H]2CC[C@H]2O)NC1=O	1878137812	BRMLJDFVQCEEDU-IUYQGCFVSA-N	183.167	-1.888	30	10	AAEE	
C[C@@H](S)C(=O)N1C[C@@H](O)[C@H](O)C1	1878519918	PNVTYNDHDSTEMN-HSUXUTPPSA-N	191.252	-1.131	30	10	AAEE	
C=CC1(O)CN(S(N)(=O)=O)C1	1880408573	YHLNHLQATIEJQY-UHFFFAOYSA-N	178.213	-1.577	30	10	AAEE	
C#CCOC(=O)N[C@@H](CN)CO	1880913209	PNIXHZNUFFPJKP-LURJTMIESA-N	172.184	-1.335	30	10	AAEE	
C=C[C@H](N)C(=O)NOCC(N)=O	1880958919	QFZLNQQQEXJEER-BYPYZUCNSA-N	173.172	-1.967	30	10	AAEE	
C#C[C@@H](N)[C@H](O)c1nnnn1C	1881327278	VUORIGUYYXSDJA-UHNVWZDZSA-N	167.172	-1.796	30	10	AAEE	
C[C@@H](N)C#CC(=O)NC(C)(C)C(N)=O	1889816749	NWYPWIGGTKLOFQ-ZCFIWIBFSA-N	197.238	-1.283	30	10	AAEE	
C#C[C@@H](NCC)[C@@H](O)c1nnnn1C	1892640014	RMBLFYKCEGLSTN-RNFRBKRXSA-N	195.226	-1.145	30	10	AAEE	
C#C[C@H](NC)[C@H](O)c1nnn(CC)n1	1894706811	CRBGPKVJIGDYLO-BQBZGAKWSA-N	195.226	-1.052	30	10	AAEE	
N#CC[C@H](O)CN1CCOC[C@@H]1CN	1903899847	PWTHVFGFXOVBOV-IUCAKERBSA-N	199.254	-1.080	30	10	AAEE	
C[C@H]1C[C@H](C(=O)NCC#CCO)N1	1912872686	RXLRSWYMIKQOCX-JGVFFNPUSA-N	182.223	-1.151	30	10	AAEE	
N#CCN(CC#N)C(=O)[C@@H](N)CO	1931766297	NBNOCHFDBATIPG-LURJTMIESA-N	182.183	-1.818	30	10	AAEE	
CN=C(NC)N[C@H]1CC(=O)NC1=O	1932169049	LBTJKRPWDQQYAW-BYPYZUCNSA-N	184.199	-1.804	30	10	AAEE	
CN=C(NC)N1CC(CO)(OC)C1	1935348750	PIGYXMLDXQIWIG-UHFFFAOYSA-N	187.243	-1.115	30	10	AAEE	
COC(=O)CO[C@H](N)C#N	1951361071	NLPJGVRWYOVESV-BYPYZUCNSA-N	144.130	-1.016	30	10	AAEE	
N#CCC(=O)NC(CN)CN	1953340347	BXKYLRTXRPOICJ-UHFFFAOYSA-N	156.189	-1.698	30	10	AAEE	
C#CC1CN(CC(=O)NCCO)C1	1954825487	RIEDGUUSHRQQOI-UHFFFAOYSA-N	182.223	-1.340	30	10	AAEE	
C#CCONC(=O)CN1CC[C@H](N)C1	1956724545	UVQWGXQIRUHJNX-QMMMGPOBSA-N	197.238	-1.300	30	10	AAEE	
C#CC#CCNC(=O)[C@@H]1C[C@@H](O)CN1	1957140389	LVZPEQMTLGPULR-BDAKNGLRSA-N	192.218	-1.538	30	10	AAEE	
C#CCNC(=O)CN1OC[C@@H](N)C1=O	2209871521	PAQCLZXIDJUGFR-ZCFIWIBFSA-N	197.194	-2.163	30	10	AAEE	
C#CC(CO)(CO)N1CC[C@@H]1C(=O)O	2242272406	FJCFSXIIUXUXES-SSDOTTSWSA-N	199.206	-1.498	30	10	AAEE	
N#CCNC(=O)C(=O)NCC#N	5516677	DGDTUOFLMNAKLL-UHFFFAOYSA-N	166.140	-1.734	30	10	AAEE	
COC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O	5997943	GFHNQKKLOLZRQE-BDVNFPICSA-N	194.183	-2.725	30	10	AAEE	in-vitro
N#CCNC(=O)C1=NNC(=O)CC1	40855154	RGPKLHBWMHCTDB-UHFFFAOYSA-N	180.167	-1.108	30	10	AAEE	
CN1CCN(/C(N)=N/O)CC1=O	82775070	SUYFMRGZTIEGPW-UHFFFAOYSA-N	172.188	-1.536	30	10	AAEE	
CN(C)CCN(C)/C(N)=N/N	82955938	HUWHLGOHAMCDDD-UHFFFAOYSA-N	159.237	-1.332	30	10	AAEE	
N#CCNC(=O)CN1CC(N)C1	83635850	GFGALWKASQWAEE-UHFFFAOYSA-N	168.200	-1.731	30	10	AAEE	
NC1=CC(=O)C(=O)C=C1N	100452004	HTJNKHQUDFVBDG-UHFFFAOYSA-N	138.126	-1.177	30	10	AAEE	
C#CC[C@H](N)C(=O)N(C)CC(N)=O	128214747	VACZXMQCVGPBGD-LURJTMIESA-N	183.211	-1.719	30	10	AAEE	
N#C[C@H]1C(=O)NC(=O)N(N)C1=O	196147245	WGUBQMZLCSTNKX-REOHCLBHSA-N	168.112	-1.922	30	10	AAEE	
COC(=O)[C@@H]1CN(C)[C@H](C#N)[C@H]1O	261280961	UUXDWMPWMRQFRZ-QYNIQEEDSA-N	184.195	-1.026	30	10	AAEE	
C#CC(=O)NCc1c[nH]c(=O)[nH]1	306813304	CMHYWGMCCYVPMO-UHFFFAOYSA-N	165.152	-1.048	30	10	AAEE	
O=C(NO)[C@@H]1CCN1	307485494	UQUZBLWSKDVHJH-VKHMYHEASA-N	116.120	-1.146	30	10	AAEE	
N#CCCNC(=O)CC(N)=O	307695455	BWUQOWTXBATYAH-UHFFFAOYSA-N	155.157	-1.108	30	10	AAEE	
C#CCN(CC#N)C(=O)C(=O)C(=O)O	308654379	NBDQJVXKGXALHT-UHFFFAOYSA-N	194.146	-1.375	30	10	AAEE	
C=CCNC(=O)NC[C@H](O)CN	394442003	HEQMQYARCUQEGZ-ZCFIWIBFSA-N	173.216	-1.209	30	10	AAEE	
C[C@H](N)C(=O)NC[C-]1C#CN(C)N1	642816480	BIJDORAHOOKVOD-LURJTMIESA-N	181.219	-1.607	30	10	AAEE	
C=CCONC(=O)C[C@H](O)CN	703396077	SCCYNFHNDYKTAT-LURJTMIESA-N	174.200	-1.070	30	10	AAEE	
C[C-]1C#CN(C[C@@H](N)C(N)=O)N1	885299095	RNXBHWHZJNMCHM-ZCFIWIBFSA-N	167.192	-1.868	30	10	AAEE	
CN1NNN/C1=C1\C#CC(F)=C=C1N	885611622	MUEZSEHARNHNRE-VURMDHGXSA-N	193.185	-1.031	30	10	AAEE	
C[C@@H]1CN(C(=O)[C-]2C#CON2)C[C@@H]1O	885802575	BIJZQAIYFBWVNO-SVRRBLITSA-N	195.198	-1.147	30	10	AAEE	
CNC[C-]1NC#CN1[C@H]1COC[C@@H]1O	885850878	CAPYWDBLDZNAJK-YUMQZZPRSA-N	196.230	-1.721	30	10	AAEE	
C#CCO[C@H](C)C(=O)NCC(=O)NC	1124848667	MHLGOWUWIUXRMH-SSDOTTSWSA-N	198.222	-1.113	30	10	AAEE	
C=C[C@H](N)C(=O)NC(N)=O	1880045427	HLWADCCVLCUZLF-VKHMYHEASA-N	143.146	-1.305	30	10	AAEE	
C#CC1(F)CN(C[C@H](O)CN)C1	1880596929	ARINTKTVHJMCBJ-SSDOTTSWSA-N	172.203	-1.037	30	10	AAEE	
C#CC[C@H](O)CNC(=O)CCO	1881246763	DUVSGYCJEJRSNP-ZETCQYMHSA-N	171.196	-1.131	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H](O)[C@H](C)N	1881808497	ZJOBWFWRDIFOSG-XVMARJQXSA-N	186.211	-2.195	30	10	AAEE	
C#CC1(O)CN(CC2(F)CNC2)C1	1882103496	ZAGGXKSZWSRFSX-UHFFFAOYSA-N	184.214	-1.022	30	10	AAEE	
C#C[C@@H](CO)N=c1nnc(Cl)n[nH]1	1884249669	MTQPBOIBFYDKQS-BYPYZUCNSA-N	199.601	-1.252	30	10	AAEE	
C#CC1(OCC2(CO)COC2)CNC1	1884833366	SHWWFURFOBFXSZ-UHFFFAOYSA-N	197.234	-1.013	30	10	AAEE	
NCC#CC(=O)N1CC[C@@H](O)[C@@H](O)C1	1887705775	ZAQKJKKAVZXZEA-SFYZADRCSA-N	198.222	-2.097	30	10	AAEE	
C#CCNC(=O)CNC[C@H](CN)OC	1893636010	FTIWWRZKJPBVRV-QMMMGPOBSA-N	199.254	-1.701	30	10	AAEE	
N#CCNS(=O)(=O)N1CC(O)C1	1914101312	LBYPKRNVBVPQEZ-UHFFFAOYSA-N	191.212	-1.979	30	10	AAEE	
Cn1nncc1C(=O)[C@](C)(O)C=O	1929123911	HSBYTFKRMJXFRN-SSDOTTSWSA-N	183.167	-1.052	30	10	AAEE	
C#C[C@H](N)[C@H](O)c1cnnn1C	1929299283	UZAOCXWTLWQKHD-FSPLSTOPSA-N	166.184	-1.191	30	10	AAEE	
C=C(CO)CN1C(=O)CN(C)CC1=O	1934313445	BDDZFSKXDBYAPY-UHFFFAOYSA-N	198.222	-1.165	30	10	AAEE	
O=CCN1C[C@H]2C[C@H]1[C@@H](O)[C@H]2O	1953513463	TVCWVAQOONNFPB-VGRMVHKJSA-N	171.196	-1.389	30	10	AAEE	
OCC1(O)CN(CC[C@H]2CO2)C1	1953700582	NQFYBUZXEPSLPM-ZETCQYMHSA-N	173.212	-1.186	30	10	AAEE	
C#CC(=O)N[C@@H]1CCNC[C@@H]1CO	1954098754	FLFGTGIOUIAOHR-HTQZYQBOSA-N	182.223	-1.294	30	10	AAEE	
C#C[C@]1(O)CCN(CC[C@H](N)CO)C1	1955337326	ZZCLVRCXMGAAGJ-UWVGGRQHSA-N	198.266	-1.234	30	10	AAEE	
C#CCNC(=O)CNC(=O)COCC	1962765666	NMWOFDHEARIQRY-UHFFFAOYSA-N	198.222	-1.112	30	10	AAEE	
NCC#CC(=O)N[C@H]1CC[C@@H]1CO	2209115168	CXHOIOGKKDTGTH-SFYZADRCSA-N	182.223	-1.164	30	10	AAEE	
O=CC(CO)(CO)CO	5178439	JCQKQWAONVEFJC-UHFFFAOYSA-N	134.131	-1.851	30	10	AAEE	
N=C(N)NCCC(=O)NO	28236510	IBNLLIWHXXVTKU-UHFFFAOYSA-N	146.150	-1.635	30	10	AAEE	
N#CCCNS(=O)(=O)CC(=O)O	54156404	QEQXSZMLMACUQQ-UHFFFAOYSA-N	192.196	-1.096	30	10	AAEE	
C[C@H](S)[C@@H](O)[C@H](O)[C@H](O)CO	78219078	UAODVSRLHTVTBB-SLPGGIOYSA-N	182.241	-1.620	30	10	AAEE	
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	95661125	IAJILQKETJEXLJ-SQOUGZDYSA-N	194.139	-3.287	30	10	AAEE	endogenous,in-vitro
C[C@H]1CN(CC=O)C(=O)CC(=O)N1	108336731	UGGNQPBANJEDAI-LURJTMIESA-N	184.195	-1.078	30	10	AAEE	
NC(N)=NOC[C@H](N)C(=O)O	136704190	GDHISVDWZGYPJH-REOHCLBHSA-N	162.149	-2.397	30	10	AAEE	
C=CC[C@H](N)C(=O)NOCC(N)=O	160362421	MMSYYIHSTLPRBF-YFKPBYRVSA-N	187.199	-1.577	30	10	AAEE	
CN/C(=N/N)N[C@@H](C)C(=O)N(C)C	164700122	RBELFDCXROSEKH-YFKPBYRVSA-N	187.247	-1.498	30	10	AAEE	
CO/N=C1/CN[C@H]1CN	238336756	BAXDBLOCICBWHD-MOZAQFHVSA-N	129.163	-1.081	30	10	AAEE	
CO[C@H](CO)[C@H](O)[C@@H](O)[C@@H](O)C=O	238405013	LJJRZXQRUPLWJR-VZFHVOOUSA-N	194.183	-2.725	30	10	AAEE	
O=CC[C@H]1OC[C@@H](O)[C@@H]1O	238677131	BWFVGSRDKKUZLN-PBXRRBTRSA-N	146.142	-1.304	30	10	AAEE	
OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1S	253636396	KGSURTOFVLAWDC-QYESYBIKSA-N	196.224	-2.284	30	10	AAEE	
NS(=O)(=O)N1CC/C(=N\O)C1	307339347	WNWBCKZJTWKMFT-GQCTYLIASA-N	179.201	-1.274	30	10	AAEE	
O=C[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	307598297	OTIVWTQFQXQFRI-XUVCUMPTSA-N	192.167	-2.972	30	10	AAEE	
C=C[C@H](O)[C@H](O)[C@H](O)[C@@H](C)O	307662108	VQRLRZICBRKMFJ-UCROKIRRSA-N	162.185	-1.364	30	10	AAEE	
NC1=C2C(=O)C#CN[C-]2N=[C]N1	642822212	YEFNUFZRPVDPSC-UHFFFAOYSA-N	160.136	-1.712	30	10	AAEE	
CC(C)[C@H](O)C(=O)C1=C=[N+](C)NN1	642844174	KNOYAUIZPLDIFS-ZETCQYMHSA-N	184.219	-1.209	30	10	AAEE	
C#C[C@H](CO)NS(=O)(=O)NCC	718127000	STADHUTYVCFGDT-ZCFIWIBFSA-N	192.240	-1.576	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H]1[C@H]2CN[C@H]1C2	718203151	DPHXXTCGSAIXOU-HXFLIBJXSA-N	194.234	-1.295	30	10	AAEE	
CNN=C1C#CC(=C=N)NN1	885238136	ASHIMYZHULOLRD-UHFFFAOYSA-N	149.157	-1.237	30	10	AAEE	
C#C[C@H](O)C1=C=[N+](CCC)NN1	885277520	DPUFPOGTSFZOCH-QMMMGPOBSA-N	166.204	-1.021	30	10	AAEE	
COC1CN(C2=C(CN)C#CNN2)C1	885687697	IGFUUZUKSXTLQD-UHFFFAOYSA-N	194.238	-1.444	30	10	AAEE	
CN1C#CN[C-]1[C@@H]1[C@H](N)CC(=O)N1C	885687900	NHNKXAJWOOZZEB-SVRRBLITSA-N	193.230	-1.513	30	10	AAEE	
COC(=O)[C@H]1O[C@]1(C)C1=C=[N+](C)NN1	885841268	JTTNUVHXAMULRM-HTRCEHHLSA-N	198.202	-1.464	30	10	AAEE	
N#C[C@@H]1CNN2[C@H](O)NC(=O)N[C@@H]12	953116987	KNINPDWZBLVEFS-ZMIZWQJLSA-N	183.171	-2.139	30	10	AAEE	
Cn1nnc(C(=O)N2CC(C#N)C2)n1	1119324393	VKXXDCRMWVAWNL-UHFFFAOYSA-N	192.182	-1.194	30	10	AAEE	
C=C[C@@H](O)C(=O)NCc1nnc(N)o1	1634744970	UORVYUDKEZQTHG-SCSAIBSYSA-N	198.182	-1.185	30	10	AAEE	
CO[C@@H]1[C@H](OC)CN[C@H]1C(=O)NO	1877999291	XFMRUCHBFAODJI-HSUXUTPPSA-N	190.199	-1.506	30	10	AAEE	
C#CC(=O)N[C@H](C)[C@H](O)C(=O)O	1880588974	OZGHJMHGXYUUGX-XINAWCOVSA-N	171.152	-1.430	30	10	AAEE	
C#CCNC(=O)C1(CN)COC1	1881070388	ZEQMKOQMWXLLPL-UHFFFAOYSA-N	168.196	-1.289	30	10	AAEE	
CC(C)(C#N)C(=O)NC[C@H](O)CN	1882474345	YRPDYRSSBYCBKP-ZCFIWIBFSA-N	185.227	-1.028	30	10	AAEE	
C#CCNCC(=O)NCC1(O)CC1	1882739518	VSQVXYKDHYWHFS-UHFFFAOYSA-N	182.223	-1.150	30	10	AAEE	
CN=C(NC)N1C[C@@H](O)[C@@H](CO)C1	1921800113	YJXHDJIYGUNTBH-RNFRBKRXSA-N	187.243	-1.523	30	10	AAEE	
Cn1ccc([C@@H](N)C(=O)NO)n1	1923941060	IOKOXZFSSRVOKD-RXMQYKEDSA-N	170.172	-1.075	30	10	AAEE	
C=C[C@@H](CO)NC(=O)[C@H]1CCNO1	1932862577	LZQVSTYZNPKKFK-NKWVEPMBSA-N	186.211	-1.057	30	10	AAEE	
CC(=O)NC[C@@H](N)C#N	1951425050	ZBRYFSOAXULQNA-YFKPBYRVSA-N	127.147	-1.027	30	10	AAEE	
N#CCNC(=O)CN1CC=C[C@H](O)C1	1956273007	HBBTWQZKZUDURV-QMMMGPOBSA-N	195.222	-1.141	30	10	AAEE	
COCC#C[C@H](NN)c1cn(C)nn1	2209734686	AOZYEWAGBGRNOU-ZETCQYMHSA-N	195.226	-1.031	30	10	AAEE	
N#CC[C@H](O)CON1C[C@@H](N)CC1=O	2210102128	UICBEDGFBKDLDN-BQBZGAKWSA-N	199.210	-1.248	30	10	AAEE	
NC(N)=NCCC[C@H](N)CO	5975480	UFAABHKZLQFLSG-YFKPBYRVSA-N	160.221	-1.640	30	10	AAEE	in-vitro
CC[C@H]1C(=O)NC(=O)CN1CC=O	85089371	REDFWUZBWSPDKY-LURJTMIESA-N	184.195	-1.078	30	10	AAEE	
C#CCNCC(=O)NC[C@@H](O)CO	86157602	RPIRIQDUJNRJCQ-SSDOTTSWSA-N	186.211	-2.321	30	10	AAEE	
O=C1C=C2NC[C@@H](O)C2=CC1=O	100522765	LXXQZMIOKXLXPT-MRVPVSSYSA-N	165.148	-1.087	30	10	AAEE	in-vitro
C=CC(=O)NCC(=O)NCC#N	238038896	ZPYRYWBMHHFYRJ-UHFFFAOYSA-N	167.168	-1.072	30	10	AAEE	
CS(=O)(=O)O[C@@H]1CNC[C@@H]1O	238376151	OGDOWQGUBWEYQU-CRCLSJGQSA-N	181.213	-1.705	30	10	AAEE	
COC(=O)c1nnc(C#N)nn1	261268336	NRROYNWGWPKDKE-UHFFFAOYSA-N	165.112	-1.075	30	10	AAEE	
C#CC(=O)NC[C@@H]1CNC(=O)O1	306487216	UBNQZPFAJCBFSR-RXMQYKEDSA-N	168.152	-1.156	30	10	AAEE	
CCN/C(=N\N)NC1CN(C)C1	307303955	BVMFOHFDJJMKQO-UHFFFAOYSA-N	171.248	-1.271	30	10	AAEE	
O=C[C@H]1N[C@@H](C=O)[C@H](O)[C@H](O)[C@@H]1O	307464380	LTHYMMYCSOUVQS-DXYLWFGTSA-N	189.167	-3.193	30	10	AAEE	
OCC/N=C/[C@H](O)[C@H](O)[C@@H](O)CO	379346034	VGKSPVVONQVWNU-SIFBCWGCSA-N	193.199	-2.876	30	10	AAEE	
O=C1NC(=O)[C@H](C=NO)N1	383598323	ZLTXBAFBWXBEAY-REOHCLBHSA-N	143.102	-1.346	30	10	AAEE	
CC/N=C(/NN)NCCc1nn[nH]n1	389287716	WYFCKZUOLRAUDL-UHFFFAOYSA-N	198.234	-1.829	30	10	AAEE	
C#CCNC[C@@H](N)C(=O)OC	393468664	AROHOMOAGHKNSW-ZCFIWIBFSA-N	156.185	-1.291	30	10	AAEE	
N[C@H]1CCN(/C(O)=C2/C#CN[N]2)C1	642812361	YWKCIVVDTIZXBI-LURJTMIESA-N	179.203	-1.170	30	10	AAEE	
C[C@@H](N)C1=N[C-](CC(N)=O)NC#C1	642823541	JPLWGFQOXVHAMU-RXMQYKEDSA-N	179.203	-1.296	30	10	AAEE	
CN(C(=O)C#CCN)[C@H]1COC[C@@H]1O	709189128	WZWDPLHQKZDHNX-YUMQZZPRSA-N	198.222	-1.833	30	10	AAEE	
NCC#CC(=O)N1CC[C@H]1C(=O)O	717573408	JFEUWLCPJAPJRJ-LURJTMIESA-N	182.179	-1.366	30	10	AAEE	
C#CC(=O)N[C@H]1COCC[C@H]1N	721625378	HASBKKQLUPOPFJ-RQJHMYQMSA-N	168.196	-1.148	30	10	AAEE	
C[C@H](NC(=O)[C]1C#CNN1)C(=N)NO	885217037	LVRMSAHWIYTGBG-BYPYZUCNSA-N	196.190	-1.952	30	10	AAEE	
CC1=C(C(=O)N2CC(N)C2)C#CNN1	885593681	MLTNSUNRHUFCSQ-UHFFFAOYSA-N	192.222	-1.501	30	10	AAEE	
C=C[C@H](O)CNCCC(N)=O	1253603366	WJZUMFTXRPULAM-LURJTMIESA-N	158.201	-1.002	30	10	AAEE	
C=C(CO)C(=O)N[C@H]1CCNC1=O	1301421131	YVHIPZPVKNMVTH-LURJTMIESA-N	184.195	-1.460	30	10	AAEE	
C#CCNC[C@H](C)N(C)C(=O)C(N)=O	1319523523	BKPUYFMXCZTSSY-ZETCQYMHSA-N	197.238	-1.459	30	10	AAEE	
N[N+]1(CC(=O)O)CCOCC1	1615742996	YDEKCKMQLLUVPP-UHFFFAOYSA-O	161.181	-1.208	30	10	AAEE	
O[C@H]1CCN(C[C@@H]2CO2)C[C@@H]1O	1881085122	YREXXTQLSNVRLV-CSMHCCOUSA-N	173.212	-1.187	30	10	AAEE	
C#C[C@H](C)NC(=O)[C@H](N)[C@H](C)O	1881223833	ZLXSYRWXNYWIHR-LYFYHCNISA-N	170.212	-1.168	30	10	AAEE	
C[C@H](NC[C@@H](O)CC#N)C(N)=O	1881579505	JSAHZJYBZDLGQT-WDSKDSINSA-N	171.200	-1.276	30	10	AAEE	
O=C1NC(=N[C@@H]2CC2(F)F)NC1=O	1881842555	GSCWBBINJKPDCE-UWTATZPHSA-N	189.121	-1.004	30	10	AAEE	
C#CCNC(=O)[C@@H]1NC[C@@H](O)[C@@H]1O	1883967820	SZOYCTIZIMNUJI-QYNIQEEDSA-N	184.195	-2.571	30	10	AAEE	
NCC#CC(=O)N1C[C@@H]2C[C@]2(CO)C1	1899623026	RGAGQQGIBXSLHF-WCBMZHEXSA-N	194.234	-1.211	30	10	AAEE	
C#CC1(O)CN(C[C@@H]2CNC(=O)O2)C1	1917123997	GPCBWGCHUNBNEM-ZETCQYMHSA-N	196.206	-1.225	30	10	AAEE	
CC#CC(=O)NCC[C@H](N)C(=O)O	1931640826	XXSOHAVUGXOQCU-LURJTMIESA-N	184.195	-1.072	30	10	AAEE	
C#CCNC(=O)CN(CCN)CCN	1931911500	AFZZTJMQJJCMHI-UHFFFAOYSA-N	198.270	-2.045	30	10	AAEE	
COC[C@H](NCC#N)C(N)=O	1932162939	BJAIATGYWOFOJU-YFKPBYRVSA-N	157.173	-1.400	30	10	AAEE	
N#CC[C@H](O)Cn1cnnn1	1951367090	QVPRJPYBRXBENB-YFKPBYRVSA-N	153.145	-1.052	30	10	AAEE	
N#CC1([C@@H](O)[C@@H](O)CO)CNC1	1952541852	RQEQTTPOSPFDAE-WDSKDSINSA-N	172.184	-2.186	30	10	AAEE	
N#CCN1CC(O)([C@@H](F)C(=O)O)C1	1954067007	SQMXIIQJGZNWSN-YFKPBYRVSA-N	188.158	-1.021	30	10	AAEE	
CC#CCOC(=O)[C@H](N)CC(N)=O	1954179608	FCGQNZCQJNFQJZ-ZCFIWIBFSA-N	184.195	-1.244	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H](N)[C@@H](C)O	1954250698	XCQBTKNZSNDOHR-VQVTYTSYSA-N	186.211	-2.195	30	10	AAEE	
C#CCC[C@@H](NC(=O)CN)C(=O)O	1954423444	OYBWAXNRSLDKIL-ZCFIWIBFSA-N	184.195	-1.072	30	10	AAEE	
C#CC(=O)N1C[C@H]2C[C@H]1[C@@H](O)[C@@H]2O	1954514530	ZWPBEQPRANLCMO-HSLWUYEYSA-N	181.191	-1.428	30	10	AAEE	
C=CCNCC(=O)NC1(C(N)=O)CC1	1955423529	NOJVBRNHBLKGJS-UHFFFAOYSA-N	197.238	-1.104	30	10	AAEE	
NCC#CCCOC[C@@H](O)CO	2209004281	FMJYVQSCDHVPPW-QMMMGPOBSA-N	173.212	-1.292	30	10	AAEE	
C=C(C(=O)O)[C@@H](O)[C@@H](O)CO	64540963	AMRFBLDPDYTSFS-CRCLSJGQSA-N	162.141	-1.659	30	10	AAEE	
CNCC(=O)NO	69635438	RADJGGDAWUGNAJ-UHFFFAOYSA-N	104.109	-1.289	30	10	AAEE	
O=C(CS)NC(CO)CO	84005338	YWICCBGWBIIPNB-UHFFFAOYSA-N	165.214	-1.614	30	10	AAEE	
N#C[C@H]1CN(C(=O)C2CNC2)CCO1	86656086	YLLOWGHNLIJOBD-QMMMGPOBSA-N	195.222	-1.043	30	10	AAEE	
NC(=O)[C@@H]1COCCN1CCC=O	129840920	BWMAISVUQPNPFY-ZETCQYMHSA-N	186.211	-1.239	30	10	AAEE	
O=C[C@H](O)[C@@H]1OC[C@@H](O)[C@@H]1O	137678796	WZYRMLAWNVOIEX-FSIIMWSLSA-N	162.141	-2.333	30	10	AAEE	
NC1=CC(=O)[C@]2(CO)O[C@@H]2[C@H]1O	138228564	JKNVJVJEQNRUFL-XVMARJQXSA-N	171.152	-2.098	30	10	AAEE	in-vitro
C[C@@H]1O[C@H]1NCCNCCN	198732723	HSYGZNZCRBMEPH-NKWVEPMBSA-N	159.233	-1.131	30	10	AAEE	
NC(N)=N/C(N)=N/CC(F)F	216099082	ABRCWQWURRBRJH-UHFFFAOYSA-N	165.147	-1.160	30	10	AAEE	
Cn1cc(C#CCO)c(=O)n(C)c1=O	238541240	STTSTPALKBQENH-UHFFFAOYSA-N	194.190	-1.572	30	10	AAEE	
N[C@@H](C=O)[C@@H](O)[C@@H](O)CO	238611185	RNZJRDIKDNXKIJ-VAYJURFESA-N	149.146	-2.773	30	10	AAEE	
[BH3-][S@+](C)CC(=O)O	238677682	UMMDBTBGQYSJQP-ZETCQYMHSA-N	119.982	-1.401	30	10	AAEE	
N#C/N=C1\NCC(=O)N1CCO	238695236	PRKGGUBTFAJQAZ-UHFFFAOYSA-N	168.156	-1.752	30	10	AAEE	
C#CCC(=O)NC[C@@H](N)[C@@H](C)O	300348880	TZSMGBDXCQPOOG-RNFRBKRXSA-N	170.212	-1.166	30	10	AAEE	
C[C@H](N=C(N)N)[C@H]1NC(=N)NC1=O	306334070	RGLUPGLGAYTZAD-STHAYSLISA-N	184.203	-2.329	30	10	AAEE	
CC[C@H](O)[C@H](O)[C@H](O)C=O	306472905	UEZOSHSWUKFHAQ-JKUQZMGJSA-N	148.158	-1.322	30	10	AAEE	
CC(=O)O[C@@H]1[C@@H](O)C=CC(=O)[C@H]1O	307659769	FGXMMKRCYGHJOE-XLPZGREQSA-N	186.163	-1.221	30	10	AAEE	
COC[C@H](O)[C@@H](O)[C@H](C=O)OC	307891879	JYZUQEOEGQFQEA-LYFYHCNISA-N	178.184	-1.432	30	10	AAEE	
C[C@@H](N)C#Cc1nnnn1C	575488721	WENAYXDCOGUFRP-RXMQYKEDSA-N	151.173	-1.091	30	10	AAEE	
OC1CNC(=NCc2cc[nH]n2)NC1	606267638	AEPGMVNVCJEADA-UHFFFAOYSA-N	195.226	-1.181	30	10	AAEE	
C#CCN(CC#C)C[C@@H](N)C(=O)O	688567654	BEZHPFRTNYKXMN-MRVPVSSYSA-N	180.207	-1.033	30	10	AAEE	
C#CCNC[C@H](O)[C@H](C)O	717376887	TYHYXCHNTJSBLQ-BQBZGAKWSA-N	143.186	-1.049	30	10	AAEE	
NCC#CC(=O)N1CC(CC(=O)O)C1	717497807	JXVBIBMQCGKPEB-UHFFFAOYSA-N	196.206	-1.118	30	10	AAEE	
OCC#CCN[C@H]1CNOC1	717505084	CHULJLFLCJJUCK-ZETCQYMHSA-N	156.185	-1.525	30	10	AAEE	
C#CC[C@H](N)C(=O)N1CC[C@@H]1C(N)=O	757153562	UTVDRFBFPRXVRV-NKWVEPMBSA-N	195.222	-1.577	30	10	AAEE	
C=C[C@@H](O)C(=O)N[C@H](CO)[C@@H](C)O	822537210	BLEKPOHSLDNOBZ-FSDSQADBSA-N	189.211	-1.609	30	10	AAEE	
C#C[C@@H](CO)NC(=O)CC(=O)NCC	854775034	ZMOMHYJTRHMLJS-ZETCQYMHSA-N	198.222	-1.377	30	10	AAEE	
C[C@@H](ON)C(=O)N=C1C#C[C](O)NN1	885218069	PERHRSFYDKMEIX-SCSAIBSYSA-N	197.174	-1.837	30	10	AAEE	
C[C@H]1C[C@@H]1NC(=O)CN1NC#CN1	885375576	AMSWJPAAMCILPG-BQBZGAKWSA-N	180.211	-1.246	30	10	AAEE	
C[N+]1=C=C(C(=O)C2(CN)CC2)NN1	885375608	DXLGUCGIBNUCBB-UHFFFAOYSA-N	181.219	-1.487	30	10	AAEE	
C[C@H](N)[C-]1NN/C(=C2\C#CC#CN2)O1	885559043	MWNBYUBVOLNCGU-XFIBDXMASA-N	189.198	-1.316	30	10	AAEE	
C#C[C@H](CO)NC(=O)C1=C=[N+](C)NN1	885666687	CKTCJMVDINLILW-ZCFIWIBFSA-O	195.202	-2.685	30	10	AAEE	
N#CCN(CC#N)C(=O)CO	1626566652	FFEAVNCBWINOEN-UHFFFAOYSA-N	153.141	-1.146	30	10	AAEE	
CC(C)(N)[C@H](O)C(=O)NCC#N	1880597291	GAUUATVUSMPWEN-RXMQYKEDSA-N	171.200	-1.276	30	10	AAEE	
C#CCONC(=O)[C@@H](O)CCN	1880978985	WJCANSFTGAGYNI-LURJTMIESA-N	172.184	-1.623	30	10	AAEE	
C=C[C@@H](CO)NC(=O)[C@H](N)CCO	1883266395	CUBBYUMYSKSQJA-NKWVEPMBSA-N	188.227	-1.641	30	10	AAEE	
C#CC#CCNC(=O)[C@@H](N)CCO	1883267611	YICICNTXMMGFNV-QMMMGPOBSA-N	180.207	-1.551	30	10	AAEE	
CC#CCNCC(=O)NCC(=O)O	1887739981	OQROZBJVUFHAFZ-UHFFFAOYSA-N	184.195	-1.200	30	10	AAEE	
C[C@@H](CC(N)=O)NC(=O)C#C[C@@H](C)N	1889817030	QRYHXFNHPMTHME-RQJHMYQMSA-N	197.238	-1.283	30	10	AAEE	
COC(=O)C=C1NC[C@H](C=O)OC1=O	1911601898	ZTAJEQRVDHXCNC-RXMQYKEDSA-N	199.162	-1.243	30	10	AAEE	
C=C1COC[C@H]1NC(=O)CON	1918863507	PJSISGSAQSIBSH-ZCFIWIBFSA-N	172.184	-1.052	30	10	AAEE	
C#C[C@H](N)[C@@](C)(O)c1ncnn1C	1920325663	LJYRPEQMKBNQMO-POYBYMJQSA-N	180.211	-1.017	30	10	AAEE	
C#CCC(=O)[C@]1(O)COC[C@H]1N	1930135191	QOWTZTPAPWJGDZ-SVRRBLITSA-N	169.180	-1.333	30	10	AAEE	
N=c1ccc(=O)n(CC#CCO)[nH]1	1934386363	XHWYGXDDKAAPGR-UHFFFAOYSA-N	179.179	-1.348	30	10	AAEE	
CO[C@@H](C#N)[C@H](O)CO	1951552140	IYLPFIMCJZWIRI-UHNVWZDZSA-N	131.131	-1.122	30	10	AAEE	
N#CC1CN(C(=O)CNCCO)C1	1953939568	KIMKKXKTLOVKMV-UHFFFAOYSA-N	183.211	-1.450	30	10	AAEE	
C=CCNC(=O)CN1CCN(N)C1=O	2209871369	OJAHPMJGUFQEOY-UHFFFAOYSA-N	198.226	-1.100	30	10	AAEE	
C#CC1(NC(=O)[C@@H](N)CC(N)=O)CC1	2241867350	LOYRICHYQPQYJY-LURJTMIESA-N	195.222	-1.529	30	10	AAEE	
C=CC1CN(C[C@@]2(O)CNC[C@H]2O)C1	2242265016	KJDHMVNJGIOXCF-ZJUUUORDSA-N	198.266	-1.201	30	10	AAEE	
C#CC(CO)(CO)NC[C@@H]1CCN1	2242273436	RKDFMDUSZYBVGX-QMMMGPOBSA-N	184.239	-1.706	30	10	AAEE	
N[C@H](CC#CCO)C(=O)O	13353109	HAPOKOYCNZZHNP-RXMQYKEDSA-N	143.142	-1.216	30	10	AAEE	
CN(CC#N)CC(=O)NC(N)=O	45050330	FITUELWFSZBAKB-UHFFFAOYSA-N	170.172	-1.363	30	10	AAEE	
CC[C@H]1C(=O)NC(=O)CN1/C(N)=N/N	85089532	MBUYBSZUDSNYKT-BYPYZUCNSA-N	199.214	-2.088	30	10	AAEE	
NS(=O)(=O)N1CNC[C@H](S)C1	115475385	NJUWRQHKLHULOJ-BYPYZUCNSA-N	197.285	-1.649	30	10	AAEE	
N#CCNC[C@H](O)C(N)=O	228688244	XSPORLHRZXPZNB-BYPYZUCNSA-N	143.146	-2.054	30	10	AAEE	
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CN=C(NN)Nc1ccnn(C)c1=O	2209705300	HSHWMCXIZBXZOP-UHFFFAOYSA-N	196.214	-1.359	30	10	AAEE	
N#CCCNC(=O)CN	19504393	FHLJYYDOBWDQOC-UHFFFAOYSA-N	127.147	-1.025	30	10	AAEE	
CO[C@H]([C@@H](O)[C@@H](O)C=O)C(C)(C)O	33914491	VXFVJCLMUVIKKX-LYFYHCNISA-N	192.211	-1.307	30	10	AAEE	in-vitro
COC(=O)[C@]1(CO)CCC(=O)N1O	35803477	XENHKUVLORPQJI-SSDOTTSWSA-N	189.167	-1.098	30	10	AAEE	
COC[C@@H](O)CNCC/C(N)=N/O	70609024	KANPEASWYLKVIL-LURJTMIESA-N	191.231	-1.280	30	10	AAEE	
C#CCNCC(=O)N1CC[C@@H](O)C1	86157287	SNQDSUGUJOFKMK-MRVPVSSYSA-N	182.223	-1.198	30	10	AAEE	
C#CC[C@H](NC(=O)[C@@H](C)N)C(=O)O	127617218	BRVZEPQUDVDTNC-RITPCOANSA-N	184.195	-1.074	30	10	AAEE	
N[C@@](O)(CS)C(=O)O	146006258	HHNHNTCORVXSJW-GSVOUGTGSA-N	137.160	-1.352	30	10	AAEE	
NC(N)=NCCCP(=O)(O)O	200762101	NGPIDGZCUURQFW-UHFFFAOYSA-N	181.132	-1.172	30	10	AAEE	
O=C1C=C[C@H](O)[C@H](O)[C@@H]1O	238721176	UDGPTYYVDNKAPG-ZXEDONINSA-N	144.126	-1.792	30	10	AAEE	
COC[C@H](O)[C@H](O)[C@H](C=O)OC	238774043	JYZUQEOEGQFQEA-ACZMJKKPSA-N	178.184	-1.432	30	10	AAEE	
N/C(=N\O)N1C[C@@H](O)[C@@H](CO)C1	306472733	TYEPRRZSDDAUKG-RFZPGFLSSA-N	175.188	-2.025	30	10	AAEE	
C#C[C@H](O)[C@@H]1O[C@H](OC)[C@@H](O)[C@H]1O	306476792	JZALPVKOZUFVNX-BJNUKLAGSA-N	188.179	-1.926	30	10	AAEE	
CC(=O)N[C@]1(C(=O)NO)CCOC1	306709873	LZXKXFJSTDNHHA-SSDOTTSWSA-N	188.183	-1.213	30	10	AAEE	
CN(O)C(=O)[C@@H]1CNC(=O)C1	307011126	KODGNVLPMOSTTA-BYPYZUCNSA-N	158.157	-1.030	30	10	AAEE	
Cn1cc(C=NNCC(N)=O)nn1	308354655	AKOQQJDVFLJTNW-UHFFFAOYSA-N	182.187	-1.776	30	10	AAEE	
C#CCNC(=O)NOCC(N)=O	379332715	IAICTYXIOQSILK-UHFFFAOYSA-N	171.156	-1.664	30	10	AAEE	
CNN=C[C@H](O)[C@@H](O)[C@H](O)CO	385636230	LERYQICKDGGCOU-KVQBGUIXSA-N	178.188	-2.733	30	10	AAEE	
C#CC[S@](=O)C[C@@H](O)CO	526887085	VRXZYMWVGNCDGZ-WKEGUHRASA-N	162.210	-1.279	30	10	AAEE	
NCC1=C2N[C]=N[C-]2NC#C1	642827589	RNFLYHHGGOGAII-UHFFFAOYSA-N	146.153	-1.239	30	10	AAEE	
O=C([C-]1C#CNS1)N1CC(O)C1	642865563	JBOLVMIEQTUQCC-UHFFFAOYSA-N	183.212	-1.066	30	10	AAEE	
O=C(NCC#CCO)C12CC(CN1)C2	717465302	QWWNHIJVSDHMSF-UHFFFAOYSA-N	194.234	-1.150	30	10	AAEE	
NCC#CC(=O)N1CCCNCC1	717557622	XSVMFJJIOVHYSL-UHFFFAOYSA-N	181.239	-1.230	30	10	AAEE	
CC#CC[C@@H](CO)N1C[C@@H](N)C1=O	717757506	BVMFHDBWNTXORS-JGVFFNPUSA-N	182.223	-1.070	30	10	AAEE	
NC(=O)C[C]1NC#CN1	885194042	RMSPVXZHSZRYBT-UHFFFAOYSA-N	124.123	-1.538	30	10	AAEE	
C[C-]1C#CC([C@H](N)C2=C=NNN2)=[C]N1	885202532	PCQCELHVPFWELP-VIFPVBQESA-N	187.206	-1.264	30	10	AAEE	
C[C@H](N)[C@@H]1CN([C]2NC#CN2)CCO1	885216160	OUNCBDWLHKFPCE-YUMQZZPRSA-N	195.246	-1.407	30	10	AAEE	
O=C(O)[C@@H]1C[C@@H]1CN1C#CNN1	885288060	RORQVPPIADHEFF-PHDIDXHHSA-N	167.168	-1.050	30	10	AAEE	
CC[N+]1=C=C(C(=O)[C@H]2CCCN2)NN1	885688005	XEFDSOVEMBLWAA-SSDOTTSWSA-N	195.246	-1.084	30	10	AAEE	
NC1CC(O)(C(=O)NO)C1	1880054651	SNEAUTRMYFDUGI-UHFFFAOYSA-N	146.146	-1.656	30	10	AAEE	
C=C(CO[C@@H](CN)C(N)=O)OC	1880559165	CAZWJFFFUYIFPH-LURJTMIESA-N	174.200	-1.024	30	10	AAEE	
C#CC(=O)[C@H](O)[C@@H]1CNCCO1	1881509354	BWIPVZHAJVVUTG-YUMQZZPRSA-N	169.180	-1.462	30	10	AAEE	
C#CC[C@@H](CO)NC(=O)[C@H](O)CN	1881768690	MUXZPDAORCWVRI-NKWVEPMBSA-N	186.211	-2.194	30	10	AAEE	
NC[C@@H](CO)N=C1NC(=O)C(=O)N1	1882478123	ZVJKDKFNHUDSQP-VKHMYHEASA-N	186.171	-3.092	30	10	AAEE	
C#CC(=O)[C@@H](O)c1nnnn1CC	1883448156	SMYVOLCTJXOKGB-ZCFIWIBFSA-N	180.167	-1.071	30	10	AAEE	
C=C[C@@H](O)CN1C[C@@H](O)C[C@H]1CO	1886272940	LWUYLQWCVZKFRY-YIZRAAEISA-N	187.239	-1.039	30	10	AAEE	
NC(=O)NC1(C(=O)NO)CC1	1923830167	UIFLAETXGOMHKU-UHFFFAOYSA-N	159.145	-1.307	30	10	AAEE	
O=C[C@@H](O)C(=O)C1CNC1	1929144794	ISGNDBMZYFUUQH-RXMQYKEDSA-N	143.142	-1.665	30	10	AAEE	
C#C[C@@H](N)[C@@H](O)COCCOC	1929297921	MHCPLIIFMQUAQS-SFYZADRCSA-N	173.212	-1.029	30	10	AAEE	
COC[C@H](ON)C(=O)NOCC#N	1930361282	KCBSDJNRRPZHDR-YFKPBYRVSA-N	189.171	-1.537	30	10	AAEE	
N#CCNC(=O)CO[C@H]1CCONC1	1934261425	YKKITKXZCWAZIL-ZETCQYMHSA-N	199.210	-1.064	30	10	AAEE	
N#CCC[C@@H](N)[C@@H](O)CO	1952705606	BSWFYWHIPAIMTA-RITPCOANSA-N	144.174	-1.029	30	10	AAEE	
CC#CCOC[C@H](N)C(N)=O	1953329887	KAOOHZMVGSPOBM-LURJTMIESA-N	156.185	-1.161	30	10	AAEE	
C#CCCNC(=O)[C@@H](N)[C@H](C)O	1953765459	FBYBMNQZRDLJRK-BQBZGAKWSA-N	170.212	-1.166	30	10	AAEE	
C=C[C@H](C(=O)O)N(C)C[C@H](O)CN	1954653412	GFOGIMCTPDKECF-RNFRBKRXSA-N	188.227	-1.123	30	10	AAEE	
N#C[C@@H](C(=O)NC(CN)CN)C1CC1	1957289734	NUQONDSTXOAGPN-MRVPVSSYSA-N	196.254	-1.062	30	10	AAEE	
N#C[C@H]1CN(C[C@H](N)CO)CCO1	2241794120	AQZKHHUWXMBBJP-YUMQZZPRSA-N	185.227	-1.470	30	10	AAEE	
C=CC1CN(C(=O)[C@H](N)CC(N)=O)C1	2242253723	HMCSPOVVKJSZAW-SSDOTTSWSA-N	197.238	-1.167	30	10	AAEE	
CC(=O)O[C@H]1C=CC(=O)[C@@]1(O)CO	1568249	AGNRGFRAFJOXHH-YUMQZZPRSA-N	186.163	-1.220	30	10	AAEE	
C#CC(=O)N1C[C@H](O)C[C@H]1C(=O)O	19508529	HUDYFUAZDSPJCN-RITPCOANSA-N	183.163	-1.334	30	10	AAEE	
CNC(=O)[C@@H](N)CS	75835184	RTRKUCNSVHLDIH-VKHMYHEASA-N	134.204	-1.011	30	10	AAEE	
C[C@H](NC[C@H](O)CO)/C(N)=N/O	85249668	HFXLLNJVAIFEQR-WHFBIAKZSA-N	177.204	-1.936	30	10	AAEE	
N[C@H](C#CCO)CO	104526702	DCSSVOZNZRBOCI-RXMQYKEDSA-N	115.132	-1.698	30	10	AAEE	
O=C[C@@H](O)C(=O)[C@@H](O)[C@@H](O)CO	111483713	YCGQDHZBOHHYGE-IWGUZYHVSA-N	178.140	-3.171	30	10	AAEE	
O=C[C@H](O)C[C@@H](O)CO	139640786	GKHJPQPGKIAEJO-RFZPGFLSSA-N	134.131	-1.711	30	10	AAEE	
C/C(=N\N)n1cc(F)c(=O)[nH]c1=O	204985015	ZTOJSMBBAKKAJM-XCVCLJGOSA-N	186.146	-1.184	30	10	AAEE	
Cc1[nH]ncc1C/N=C(\N)N=C(N)N	215856087	XEFLEBASVLVFOL-UHFFFAOYSA-N	195.230	-1.194	30	10	AAEE	
C=CC(=O)C(O)(O)C(=O)OC	215921586	AHUYBJYCTAEPHV-UHFFFAOYSA-N	160.125	-1.405	30	10	AAEE	
CC(=O)[C@@H](C#N)C(=O)NC(N)=O	238134359	OXMRGSHJMAQNOI-SCSAIBSYSA-N	169.140	-1.090	30	10	AAEE	
C=C[C@@H](O)[C@H](O)CNCCO	238705069	YQZDXYZORYIKEC-RNFRBKRXSA-N	161.201	-1.524	30	10	AAEE	
C=C[C@@H](NOCC(N)=O)C(=O)OC	301045541	NTGYEBOBJYIGLP-RXMQYKEDSA-N	188.183	-1.280	30	10	AAEE	
N#CC1(NC(=O)C(=O)C(=O)O)CC1	306382971	BOFFGLSWEPVJSV-UHFFFAOYSA-N	182.135	-1.188	30	10	AAEE	
N/N=C(\N)N[C@H]1CCC[C@@H]1O	306498662	GBWQUFZQECJTNV-WHFBIAKZSA-N	158.205	-1.322	30	10	AAEE	
C=C1OC[C@H](O)[C@@H](O)[C@H]1O	307743034	LMVLBMPRWRCURB-HCWXCVPCSA-N	146.142	-1.387	30	10	AAEE	
NN=Cc1c(N)nc(O)nc1O	307909107	CMIFIEYVNXOXOP-UHFFFAOYSA-N	169.144	-1.237	30	10	AAEE	
NNN=C1N=CC=[S+]1	334138966	KOQQTCQDWYZKQZ-UHFFFAOYSA-N	129.168	-1.310	30	10	AAEE	
C#CCN[C@H](C)[C@H](O)CO	698991651	BXQJRFURCAUZSB-RNFRBKRXSA-N	143.186	-1.049	30	10	AAEE	
CN(CC=O)C(=O)C1=NNC(=O)CC1	714628622	WBWCOIOUEFRTEW-UHFFFAOYSA-N	197.194	-1.090	30	10	AAEE	
C#CCC(=O)NC[C@H](O)[C@@H](C)O	717365039	LCGLYWUIABBZQQ-RQJHMYQMSA-N	171.196	-1.132	30	10	AAEE	
CN1CCN(NC[C]2NC#CN2)CC1	885215078	XQWABQYDPMEOKL-UHFFFAOYSA-N	194.262	-1.661	30	10	AAEE	
CO[C@@H](C)[C@@H](N)C(=O)NO	885233767	XCYNOIALBZJBMW-IUYQGCFVSA-N	148.162	-1.146	30	10	AAEE	
CN1C#CN[C-]1[C@H]1C[C@]1(CN)CO	885392449	RWSRJOIXSDNMRR-APPZFPTMSA-N	180.231	-1.113	30	10	AAEE	
N#C[C@H](CO)NC(=O)c1nc[nH]n1	1328339995	OISRQTVTQYYKPW-SCSAIBSYSA-N	181.155	-1.581	30	10	AAEE	
C[C@@H]1CNCCN1C(=O)[C@@H](O)C=O	1866358399	DRMXJOSWMFZLHP-RQJHMYQMSA-N	186.211	-1.634	30	10	AAEE	
CC#CC(=O)N[C@@H](CN)CO	1880285254	JRUBOCGMDVTGNQ-LURJTMIESA-N	156.185	-1.555	30	10	AAEE	
NCC#CCO[C@@H]1COC[C@@H]1O	1880674196	LJRUHJFGJBEQBB-JGVFFNPUSA-N	171.196	-1.275	30	10	AAEE	
C#C[C@@H](N)COc1nnc(O)nc1O	1884831166	MYJHGGHMAHYYOG-SCSAIBSYSA-N	196.166	-1.378	30	10	AAEE	
C#CCN1C(=O)N[C@H](C2CNC2)C1=O	1886471521	RQQDSKRBUHWDOE-SSDOTTSWSA-N	193.206	-1.241	30	10	AAEE	
CC(C)N=C(Cn1cnnn1)NN	1928697787	FVHMMXAEEQDANW-UHFFFAOYSA-N	183.219	-1.057	30	10	AAEE	
O=C[C@@H](O)[C@H]1CNCCOC1	1934034649	ASRVAQYMHWXATI-NKWVEPMBSA-N	159.185	-1.218	30	10	AAEE	
C#CCNC(=O)[C@@H]1CNC[C@@H](O)C1	1934302359	GHEOECDCIBDFKQ-YUMQZZPRSA-N	182.223	-1.294	30	10	AAEE	
NC(=O)[C@H]1CCN1C[C@H]1CO1	1953288267	ZDWHMJYAKOIZSV-NTSWFWBYSA-N	156.185	-1.055	30	10	AAEE	
N#CCNC(=O)COC[C@@H]1C[C@@H]1N	1954306068	WBTSFKKYXWOWPG-BQBZGAKWSA-N	183.211	-1.010	30	10	AAEE	
CO[C@H](CN)C(=O)N(O)CC(=O)O	1954719909	SFHVTSZYALXBJS-SCSAIBSYSA-N	192.171	-1.738	30	10	AAEE	
C#C[C@@H](CO)N=c1ccc(CO)n[nH]1	1955137690	GZGJTAJSJCUJLI-ZETCQYMHSA-N	193.206	-1.203	30	10	AAEE	
COCC#C[C@@H](O)CN(C)CCN	2209261902	VCIDZTICHJYCKS-SECBINFHSA-N	186.255	-1.112	30	10	AAEE	
N#CCN1CC[C@H]1[C@@H](O)CO	2241830759	NYRHAGHXKVOTSF-BQBZGAKWSA-N	156.185	-1.063	30	10	AAEE	
O=CC(CO)CO	5112808	SHAAIYJHUTYDST-UHFFFAOYSA-N	104.105	-1.214	30	10	AAEE	
N#CCNC(=O)[C@H]1C[C@H](O)CN1	40860021	SKCSIESYESMUIP-NTSWFWBYSA-N	169.184	-1.651	30	10	AAEE	
O=CC[C@@H](O)CO	59246302	CQSYGAZTCJHVFE-SCSAIBSYSA-N	104.105	-1.071	30	10	AAEE	
C[C@@H](C#N)S(=O)(=O)NCC(N)=O	83917959	UVGDHOHYJYMOBN-BYPYZUCNSA-N	191.212	-1.697	30	10	AAEE	
C[C@H](CNS(N)(=O)=O)/C(N)=N/O	167556861	AGJATGVRHMLARC-GSVOUGTGSA-N	196.232	-1.838	30	10	AAEE	
C=CCN[C@@H]1CNC(=O)NC1=O	215808298	YZYILAXPBPTBHB-RXMQYKEDSA-N	169.184	-1.030	30	10	AAEE	
C=CC[C@H](N)C(=O)NS(C)(=O)=O	235050132	XSTLILDGSRIBNO-YFKPBYRVSA-N	192.240	-1.034	30	10	AAEE	
C[C@@H](C#N)N1C[C@H](O)[C@@H](O)C1	235084501	CENJGRWJVMZDQY-ACZMJKKPSA-N	156.185	-1.064	30	10	AAEE	
COC[C@H](O)[C@H](C[C@@H](O)C=O)OC	238380688	HJJMKNQEKLQERK-CSMHCCOUSA-N	192.211	-1.041	30	10	AAEE	
C[C@H](O)[C@H](O)C(=O)/C=N/O	238419822	ILPGCIHPBDMEEL-NGGUDQSUSA-N	147.130	-1.243	30	10	AAEE	
N#Cc1nn(C(=N)N)c(N)c1C#N	238614142	CUSROXAFLWDDEB-UHFFFAOYSA-N	175.155	-1.050	30	10	AAEE	
N#C[C@@H](CCC(N)=O)NC=O	259556312	UUTQGXPHQJHXQO-RXMQYKEDSA-N	155.157	-1.110	30	10	AAEE	
O=CCC[C@@H]1NC[C@H](O)[C@@H](O)[C@H]1O	307228707	JIXYANCSXBWFIF-DKXJUACHSA-N	189.211	-1.980	30	10	AAEE	
N#CCN1CC[C@@](O)(C(N)=O)C1	307406097	CYEGFSZQQLPHNE-ZETCQYMHSA-N	169.184	-1.568	30	10	AAEE	
N#C[C@@H](C(=O)CO)C(=O)NC1CC1	308394825	CTHWUKJSDICJIO-LURJTMIESA-N	182.179	-1.034	30	10	AAEE	
C#CCCC(=O)NC[C@H](N)C(=O)O	322955987	SRTIWJLKADVKNK-LURJTMIESA-N	184.195	-1.072	30	10	AAEE	
C#CCCC(=O)NC[C@@H](N)CO	386665617	NIJYYIATXRFOJM-SSDOTTSWSA-N	170.212	-1.164	30	10	AAEE	
C#C[C@@H](O)[C@H](N)COC	575506194	XTFGZVBUVXGOFK-PHDIDXHHSA-N	129.159	-1.046	30	10	AAEE	
C[C@@H](CO)N1C#CNN1	642815388	OTRVWJVHWHSXRO-YFKPBYRVSA-N	127.147	-1.390	30	10	AAEE	
N#CCNS(=O)(=O)[C@H]1CCNC1	687250064	BOPWYXDHSCLTNT-LURJTMIESA-N	189.240	-1.209	30	10	AAEE	
CON(C)C(=O)C#CCN	717426465	CKEZAAZLPKLXAZ-UHFFFAOYSA-N	142.158	-1.032	30	10	AAEE	
C#C[C@@H](CO)NC(=O)CNC(=O)CN	718157010	VXKKUTURYGKHJM-LURJTMIESA-N	199.210	-2.828	30	10	AAEE	
C#C[C@@H](CO)NCCC(=O)NC	718161908	UDGPOSJOGCCZNI-ZETCQYMHSA-N	170.212	-1.294	30	10	AAEE	
C#CC(C)(C)NC(=O)C1=C=C(N)N[N]1	885206421	IPCVJRXHIPWJOJ-UHFFFAOYSA-N	191.214	-1.080	30	10	AAEE	
NC1=C=[N+](CC(=O)N2CCCC2)NN1	885767469	AYQBTHIUGLBAQD-UHFFFAOYSA-N	196.234	-1.886	30	10	AAEE	
C#CC(=O)N1C[C@@H](N)[C@H](OC)C1	1880788436	GFTDHBNIPRLOJQ-RNFRBKRXSA-N	168.196	-1.196	30	10	AAEE	
C=C[C@H](O)CN(CCN)CCN	1881284618	TWTBJUROGHBRCG-QMMMGPOBSA-N	173.260	-1.247	30	10	AAEE	
N#CCNC(=O)[C@H]1COCC[C@H]1N	1881914580	JYUPXKUNOFSIGE-NKWVEPMBSA-N	183.211	-1.010	30	10	AAEE	
CN=C(NN)N1CC(=O)NC[C@@H]1C	1882315824	NHFXGJXHCCVPSA-YFKPBYRVSA-N	185.231	-1.744	30	10	AAEE	
C=C[C@@H](CO)NC(=O)[C@@H](CN)CO	1882801604	KDIIMCPNTPJVFT-BQBZGAKWSA-N	188.227	-1.783	30	10	AAEE	
CC(C)(C#CC(=O)O)NC(=O)CN	1884039010	NMJYZDFUAZXKSF-UHFFFAOYSA-N	184.195	-1.072	30	10	AAEE	
C#CCONC(=O)C1(O)CCNCC1	1886138348	MGJSEWVYWJUDOV-UHFFFAOYSA-N	198.222	-1.218	30	10	AAEE	
C#CCOCC(=O)N[C@@H]1COC[C@@H]1O	1887043535	OSBPDGVKLJOWNP-SFYZADRCSA-N	199.206	-1.488	30	10	AAEE	
C#CCNC(=O)CCN=c1nc[nH][nH]1	1887687558	QLOTXSKBDRIFIW-UHFFFAOYSA-N	193.210	-1.222	30	10	AAEE	
O=C(CN1CCC[C@H](O)C1)NO	1923813293	OSADIQWZQVEYHR-LURJTMIESA-N	174.200	-1.052	30	10	AAEE	
C#C[C@H](Cn1ccnn1)NN	1928689607	YIIYGXWDDHVZLR-ZCFIWIBFSA-N	151.173	-1.257	30	10	AAEE	
CO[C@@H]1COC[C@@H]1NCC#CCO	1928961407	AGWNJBLMCVVCGM-DTWKUNHWSA-N	185.223	-1.015	30	10	AAEE	
C#C[C@@H](N)[C@]1(O)CCS(=O)(=O)C1	1929308458	ZSTVLNPUINAOQT-RQJHMYQMSA-N	189.236	-1.504	30	10	AAEE	
CN[C@@H]1COC[C@@H]1C(=O)NOCC#N	1930354784	KKWLEKKCQMDVHM-NKWVEPMBSA-N	199.210	-1.208	30	10	AAEE	
N#CCONS(N)(=O)=O	1930363923	PMNKKXGIUBKICH-UHFFFAOYSA-N	151.147	-1.765	30	10	AAEE	
C#C[C@H](C)N1CC(NC)(C(N)=O)C1	1954871066	KBQPTQZNYQWIBV-ZETCQYMHSA-N	181.239	-1.233	30	10	AAEE	
C#CC(CO)(CO)N1CCNC1=O	2242289259	OXDZQZOSOWPQTA-UHFFFAOYSA-N	184.195	-1.632	30	10	AAEE	
C#CC(CO)(CO)NCCOC	2242289672	RXECHUGFJIXONE-UHFFFAOYSA-N	173.212	-1.421	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@H]1COC(=O)C1	2242589613	TUUPHKORCJLERT-RITPCOANSA-N	184.195	-1.069	30	10	AAEE	
O=CCN(CCO)CCO	50141891	LYWLOVNPETWUDH-UHFFFAOYSA-N	147.174	-1.528	30	10	AAEE	
N#CCCNC[C@H](O)CO	78731075	QXTDKEIWJFLUDP-LURJTMIESA-N	144.174	-1.157	30	10	AAEE	
C[C@H](O)[C@@]12O[C@H]1OC(CO)=CC2=O	104382205	ZXCJKDVKXCEBEI-NETWJXFUSA-N	186.163	-1.062	30	10	AAEE	endogenous,in-man
C#CN[C@H](CC(N)=O)C(N)=O	220785672	YOJBUSZKNIKKAP-SCSAIBSYSA-N	155.157	-2.104	30	10	AAEE	
O=CCN1C[C@H](O)[C@H](O)C1	223894318	DJXIUXSRXHSWFN-OLQVQODUSA-N	145.158	-1.777	30	10	AAEE	
CN[C@@H](C#N)[C@H](O)[C@@H](O)[C@@H](O)CO	238313738	ATJLKHSDIMOCNH-AXMZGBSTSA-N	190.199	-2.827	30	10	AAEE	
CO[C@@H]1O[C@H](C=O)[C@@H](O)[C@@H]1O	238349911	IWJRZZLWGCYUKX-ARQDHWQXSA-N	162.141	-1.722	30	10	AAEE	
COC[C@@H](O)[C@@H](N)C#N	259528366	FBBLRYXVVQKJRU-CRCLSJGQSA-N	130.147	-1.155	30	10	AAEE	
C=C(C)[C@H](CO)N1C[C@H](O)[C@@H](O)C1	306280677	UHWPLOSAXAAFSN-CIUDSAMLSA-N	187.239	-1.039	30	10	AAEE	
C/N=C(\NC)N[C@@H]1CC(=O)N(C)C1=O	306524279	YAKKVAJDDFJRNK-RXMQYKEDSA-N	198.226	-1.462	30	10	AAEE	
N#C[C@@H]1CNCCN1Cc1nnn[nH]1	307027772	BGSNNMXVTLNEHX-ZCFIWIBFSA-N	193.214	-1.503	30	10	AAEE	
C=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=C	308075907	DKAGXXUOABTBJG-DKXJUACHSA-N	174.196	-1.198	30	10	AAEE	
C=C[C@H](N[C@@H]1COC[C@@H]1O)C(=O)O	323458697	VBUBFERRIWDCPA-XVMARJQXSA-N	187.195	-1.025	30	10	AAEE	
C#CC[C@H](N)C(=O)N(C)CCC(N)=O	381978488	FVBKZMHJQVUJPO-ZETCQYMHSA-N	197.238	-1.329	30	10	AAEE	
C/N=C(/NC)N1C[C@H](O)[C@@H](OC)C1	720499452	KAKFECBPQCQCOU-BQBZGAKWSA-N	187.243	-1.117	30	10	AAEE	
NC/C=C/CN=C1NC(=O)C(=O)N1	722113323	OOALTWQPHFALEB-OWOJBTEDSA-N	182.183	-1.897	30	10	AAEE	
CNC(=O)C[N+]1=C=C(C2CC2)NN1	885375953	WGAVTUBHKUOIPA-UHFFFAOYSA-O	181.219	-1.269	30	10	AAEE	
CN1C#CN[C-]1[C@@H](N)CN1CCC1	885382593	WACGHXFJAJMHJR-QMMMGPOBSA-N	179.247	-1.038	30	10	AAEE	
N=C=C1C#CN[C-](n2c#cnc2N)N1	885493321	SWCIIYKQHODJMF-UHFFFAOYSA-N	185.170	-1.353	30	10	AAEE	
C#C[C@H](CO)/N=C1/N=C=C(F)[C-](N)N1	885799599	RQAZUYRYLJINTQ-RXMQYKEDSA-N	195.177	-1.089	30	10	AAEE	
C=CCN1CC[C@H]1CNC(=O)C(N)=O	1670683099	ZBJPHPCVEZHLHF-ZETCQYMHSA-N	197.238	-1.152	30	10	AAEE	
COCCCNC(=O)[C@@H](O)C=O	1866087720	YTAAKZBXMRJKKU-LURJTMIESA-N	175.184	-1.301	30	10	AAEE	
C#C[C@H](N)COCc1nc(=O)o[nH]1	1881943578	YCUJCXLKYZOOOY-YFKPBYRVSA-N	183.167	-1.160	30	10	AAEE	
CS(=O)(=O)C[C@@H](N)C(=O)NO	1886388033	UKYZEPKBCZZMAC-GSVOUGTGSA-N	182.201	-2.136	30	10	AAEE	
N#C[C@@H]1CNCCN1C[C@@H](O)C(=O)O	1903291607	IFUHQDMXXSLNMX-RNFRBKRXSA-N	199.210	-1.771	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@H](CN)OC)C1	1917125922	VUNYUDGKEWILDB-ZETCQYMHSA-N	198.222	-1.833	30	10	AAEE	
C#CC(=O)[C@@H](O)CCN	1929186720	BOLOFBYGRGAHOY-LURJTMIESA-N	127.143	-1.102	30	10	AAEE	
C#C[C@H](O)c1c(CN)nnn1C	1930451340	DFTGKPOKTFIEMR-LURJTMIESA-N	166.184	-1.060	30	10	AAEE	
NNc1ncnc(=NCC#CCO)[nH]1	1931376230	VMRWBYSJHPCLNM-UHFFFAOYSA-N	194.198	-2.013	30	10	AAEE	
NCC(=O)NCC(=O)NO	40873910	NXTDAODSZSXXAY-UHFFFAOYSA-N	147.134	-2.433	30	10	AAEE	in-vivo
Cn1cnnc1CNC/C(N)=N/O	70606072	JPFFCZAOEVVGKG-UHFFFAOYSA-N	184.203	-1.349	30	10	AAEE	
C#CCNCC(=O)NOC	82413863	DPPPBUHTEDVFMS-UHFFFAOYSA-N	142.158	-1.113	30	10	AAEE	
C[C@@H]1CN(/C(N)=N/N)CC[C@H]1O	126982339	GPDWNTCSAFRKQG-PHDIDXHHSA-N	172.232	-1.123	30	10	AAEE	
C#CC[C@@H](N)C(=O)N1CC(C(=O)O)C1	128995958	JVYIOUKYTVCAMT-SSDOTTSWSA-N	196.206	-1.120	30	10	AAEE	
CN/C(N)=N\[C@@H](C)OCCO	141826316	OATGODROOXOCGI-RXMQYKEDSA-N	161.205	-1.125	30	10	AAEE	
CCCN/C(=N\N)NCc1nnn[nH]1	165213361	KQSZLZVYQJKNCX-UHFFFAOYSA-N	198.234	-1.481	30	10	AAEE	
C#CN[C@H](CCC(=O)NC)C(=O)NC	220818617	GFEYGWYBCQLBCS-SSDOTTSWSA-N	197.238	-1.193	30	10	AAEE	
CN/C(=N\N)N[C@@H](C)c1nnc[nH]1	230433275	WAIIHXBMVSMUQY-BYPYZUCNSA-N	183.219	-1.096	30	10	AAEE	
C[C@@H]1CN(C)CCN1/C(N)=N/N	235465716	FPWCUDAYJIKRPQ-ZCFIWIBFSA-N	171.248	-1.189	30	10	AAEE	
COC[C@H](O)[C@@H](OC)[C@@H](O)C=O	238378962	JDQXPMXNBAIAOW-ACZMJKKPSA-N	178.184	-1.432	30	10	AAEE	
C[C@H](O)[C@@H](O)[C@@](O)(C=O)CO	238472422	SLWMPTXQUJSLKT-KVQBGUIXSA-N	164.157	-2.350	30	10	AAEE	
N=C(N)N=C1NC(=O)C(=O)N1	238578276	PPHHVNGANMKNKJ-UHFFFAOYSA-N	155.117	-2.518	30	10	AAEE	
O=C[C@@H]1C[C@H](O)[C@@H](O)O1	238708026	SYFWKDFEEPGSHL-YUPRTTJUSA-N	132.115	-1.347	30	10	AAEE	
O=C[C@H](O)CO[C@@H](O)[C@@H](O)CO	238712523	MBYOMEWEXFZARH-HCWXCVPCSA-N	180.156	-2.766	30	10	AAEE	
N#C[C@@H](N)CCN1CCNC(=O)C1	260959138	NHGSYFBUDKMZJP-ZETCQYMHSA-N	182.227	-1.341	30	10	AAEE	
CN1CC/C(=N\NCC(N)=O)C1=O	306231060	CALFKUMBTZUMQY-BJMVGYQFSA-N	184.199	-1.721	30	10	AAEE	
C#CC(=O)NN1CC(=O)N(C)C1=O	306318836	IDPGYYNXCBZPFO-UHFFFAOYSA-N	181.151	-1.455	30	10	AAEE	
N#CCNC(=O)[C@H]1CCN1	306524577	YWRWVRXJUCJMRJ-RXMQYKEDSA-N	139.158	-1.012	30	10	AAEE	
CC(C)N1CC(N/C(N)=N/N)C1	307042180	SBKGEJWMIOOUKA-UHFFFAOYSA-N	171.248	-1.143	30	10	AAEE	
C=C(CN[C@@H]1COC[C@@H]1O)C(=O)O	323435756	RCGVIYIBLAQRBW-RQJHMYQMSA-N	187.195	-1.024	30	10	AAEE	
C[C@H](O)CNN=Cc1nnn(C)n1	382341322	ZVEDFBZWHCJMIG-YFKPBYRVSA-N	184.203	-1.486	30	10	AAEE	
C=C[C@H](O)[C@H](O)[C@H](O)C(=C)CO	393319681	FFRQOBZGQZDUOC-RNJXMRFFSA-N	174.196	-1.196	30	10	AAEE	
C[C@H](C(N)=O)[N+]1=C=C(C(=O)O)NN1	642821696	FNYWCDKJQXMXKT-GSVOUGTGSA-O	185.163	-2.466	30	10	AAEE	
NCc1noc(C[C]2C#CNN2)n1	642851359	VFLKCMIWJKSTRW-UHFFFAOYSA-N	178.175	-1.329	30	10	AAEE	
CCC1(O)CN(C(=O)C#CCN)C1	642870776	LWQIRTZTIWLJAY-UHFFFAOYSA-N	182.223	-1.068	30	10	AAEE	
NO[C@@H](C(=O)NCC#CCO)C1CC1	717459198	KKKJDGMCNCNDQU-MRVPVSSYSA-N	198.222	-1.233	30	10	AAEE	
CN1CC[C@H](NC(=O)C#CCN)C1=O	717497713	IVPADICQJBSXFA-ZETCQYMHSA-N	195.222	-1.705	30	10	AAEE	
C#C[C@@H](CO)NC[C@@H](O)C(=O)O	718162830	BOCONEWHJSAXIY-NTSWFWBYSA-N	173.168	-1.984	30	10	AAEE	
O=C(CN1C#CNN1)NC1CCC1	885375797	NPMXCTJFMHMLQU-UHFFFAOYSA-N	180.211	-1.102	30	10	AAEE	
C[C@H](CO)NC(=O)[C-]1NC#CN1C	885428470	PZWWDWLHHFDKKY-ZCFIWIBFSA-N	182.203	-1.574	30	10	AAEE	
CNC(=O)C[N+]1=C=C(C2(O)CC2)NN1	885802880	WEXOXBUZDNGYFO-UHFFFAOYSA-O	197.218	-2.154	30	10	AAEE	
C#CC(=O)N1CC(=O)N(C)C1	897579111	OMSBSIGGGAQPNN-UHFFFAOYSA-N	152.153	-1.122	30	10	AAEE	
C[C@@H](CC(N)=O)C(=O)N[C@H](C#N)CO	1157963370	MUQRYORJXYJCFI-NTSWFWBYSA-N	199.210	-1.501	30	10	AAEE	
N#C[C@]12NOC(N)=C1ONC2=N	1615166905	KEOPQNOJKGSZQR-YFKPBYRVSA-N	167.128	-1.577	30	10	AAEE	
C=C[C@@H](N)C(=O)NCCNC(C)=O	1882537296	VTQAMAKYSBDFQR-SSDOTTSWSA-N	185.227	-1.248	30	10	AAEE	
C#CC[C@@H](CN)OCC(=O)NCC#N	1884333219	IRCRYQFZJGTEGI-QMMMGPOBSA-N	195.222	-1.007	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H]1CC(=O)N(C)C1	1886068062	FPARMJITKYLLFU-NKWVEPMBSA-N	197.238	-1.153	30	10	AAEE	
N#CCC(=O)N1C[C@H](O)CC12CNC2	1886857808	WXIWWUQQDKEKIT-SSDOTTSWSA-N	195.222	-1.165	30	10	AAEE	
CC#CC(=O)N1CC([C@H](O)CO)C1	1887172476	ZPZXRQHBDIGWIO-MRVPVSSYSA-N	183.207	-1.179	30	10	AAEE	
CN=C(NC)NN(C)S(C)(=O)=O	1888563257	IXFLDPJLSONICD-UHFFFAOYSA-N	194.260	-1.412	30	10	AAEE	
C=C[C@H](O)CN1C[C@H]2C[C@H]1[C@@H](O)[C@@H]2O	1891319657	BZZKDJRMHVBPDP-SOYHJAILSA-N	199.250	-1.041	30	10	AAEE	
C#CCN(CC)C[C@@H]1NC[C@H](O)[C@H]1O	1900249476	YQCPLYMZLVDCSP-GUBZILKMSA-N	198.266	-1.365	30	10	AAEE	
COCCN=C1NC[C@H](CO)N1	1923838956	UCFWPNNCVGPPRG-ZCFIWIBFSA-N	173.216	-1.458	30	10	AAEE	
OCC=CCN=C1NCC(O)CN1	1928553393	NEEQUCHIDKIADK-UHFFFAOYSA-N	185.227	-1.555	30	10	AAEE	
C#C[C@@H](O)[C@@H]1CN2CCN1CC2	1934628845	WLKLJKRCWXAFGF-DTWKUNHWSA-N	166.224	-1.020	30	10	AAEE	
C#CCN1CCN(CC(N)=O)C1=O	1953996032	SHDPSUZUADIIBS-UHFFFAOYSA-N	181.195	-1.158	30	10	AAEE	
C#CC(=O)N[C@H](CC(=O)O)C(=O)OC	1955329353	WLVLXGAYNAWTQQ-RXMQYKEDSA-N	199.162	-1.248	30	10	AAEE	
C#CCC[C@@H](N)[C@H](O)c1nnnn1C	1955348298	OVBPOAUVFSGXJU-RQJHMYQMSA-N	195.226	-1.016	30	10	AAEE	
C#CCN(C[C@H](N)CO)OC	2241802049	PNPMENOIMLOXKK-ZETCQYMHSA-N	158.201	-1.197	30	10	AAEE	
C#CCNC(=O)CCNCCNC	2241981390	BTGRTOPHQGSJRZ-UHFFFAOYSA-N	183.255	-1.065	30	10	AAEE	
CN(O)C(=O)[C@@H]1CC(=O)NC(=O)N1	2242399729	KDGWNNUPHALHAJ-VKHMYHEASA-N	187.155	-1.568	30	10	AAEE	
C[C@@H](N)C#CC(=O)NCC(N)=O	2297009045	BOADQFAZTJAFDZ-RXMQYKEDSA-N	169.184	-2.062	30	10	AAEE	
C[C@H](O)CN(C)C(=O)C(=O)NCC#N	51838947	XDLAZYRLKOAZLO-LURJTMIESA-N	199.210	-1.535	30	10	AAEE	
C[C@H](C=O)CN1CCNC(=O)C1=O	108336854	CGJKWCDXMBUELY-LURJTMIESA-N	184.195	-1.220	30	10	AAEE	
C[C@H](NN1CCOCC1)/C(N)=N/O	148046836	TUCKWPRRUCOJDZ-LURJTMIESA-N	188.231	-1.042	30	10	AAEE	
C[C@@H]1CC(=O)N[C@H](NCC=O)N1	215586077	CLCDZOIIMVFUBX-IYSWYEEDSA-N	171.200	-1.444	30	10	AAEE	
C#CCN1C[C@H](N)C1=O	227620470	VFUKWPBWJDNPTB-YFKPBYRVSA-N	124.143	-1.211	30	10	AAEE	
NOC(=O)OC[C@@H](N)C(=O)O	238590813	OZHIYPYOBBNJKF-UWTATZPHSA-N	164.117	-1.575	30	10	AAEE	
O=CC[C@H](O)O[C@@H](C=O)CO	238710234	OYQQFMXBHSNAOU-NTSWFWBYSA-N	162.141	-1.530	30	10	AAEE	
CC(CC=NNC(=N)N)=NNC(=N)N	254305243	BCXUVOYFVARGFV-UHFFFAOYSA-N	198.234	-1.296	30	10	AAEE	
CO/N=C/[C@@H]1ON[C@H](C)[C@@H](O)[C@H]1O	306806077	INDUQANEIHNSKT-AFNLCQSYSA-N	190.199	-1.368	30	10	AAEE	
N[C@H](CON=CC(=O)O)C(=O)O	379329748	ATOGWJYDDONXFQ-GSVOUGTGSA-N	176.128	-1.515	30	10	AAEE	
C#CCNC[C@H](O)c1nnn(C)n1	696047531	CZKWKDIDAHUETJ-LURJTMIESA-N	181.199	-1.534	30	10	AAEE	
C#CC(=O)N[C@@]1(C(=O)O)CCCNC1	711694567	ZTCODEPNMDZYFL-VIFPVBQESA-N	196.206	-1.057	30	10	AAEE	
NS(=O)(=O)CCNCC#CCO	717552061	CYJZHFXNGTXHGQ-UHFFFAOYSA-N	192.240	-2.140	30	10	AAEE	
NC(=O)NC(=O)CN1CC[C@@H](C=O)C1	719045410	WGQCEHCAEUMHLI-ZCFIWIBFSA-N	199.210	-1.298	30	10	AAEE	
C#C[C@H](C)OC(=O)C1=C=[N+](C)NN1	885365637	BHCSEAOUGZZUCS-LURJTMIESA-N	180.187	-1.230	30	10	AAEE	
CN1CC[C@@](O)([C-]2NC#CN2C)C1	885397445	WTDGIFSAMIQWTH-VIFPVBQESA-N	180.231	-1.004	30	10	AAEE	
CC(=O)C1=C=NNN1[C@H]1COC[C@H]1O	885843522	XVTHWLWJRHFMOX-JGVFFNPUSA-N	197.194	-1.376	30	10	AAEE	
N#C[C@H]1C[C@H]1C(=O)NCc1nn[nH]n1	1186982770	WTDKJDLEPNVCKU-RFZPGFLSSA-N	192.182	-1.024	30	10	AAEE	
C#CCONC(=O)C1(O)COC1	1453274006	BNPGIABEMXGMST-UHFFFAOYSA-N	171.152	-1.571	30	10	AAEE	
CC(=O)NC[C@H](O)CNCC#N	1699036667	NBFLKSKLVCSXOE-SSDOTTSWSA-N	171.200	-1.403	30	10	AAEE	
N#CCNC(=O)C1(F)CNC1	1880202090	IQVSOJQONQAVOH-UHFFFAOYSA-N	157.148	-1.062	30	10	AAEE	
C#CCNC(=O)CN[S@@](C)=O	1880341297	MERRWBVSPPPXOM-LLVKDONJSA-N	174.225	-1.381	30	10	AAEE	
C=C[C@@H](N)C(=O)N1C[C@H](O)[C@@H](O)C1	1882533879	FPXNWQAOELVXPR-VQVTYTSYSA-N	186.211	-1.936	30	10	AAEE	
C=C[C@H](N)C(=O)NC[C@@H](O)C(=O)O	1882536775	OXXQZFRIFICQLM-CRCLSJGQSA-N	188.183	-1.939	30	10	AAEE	
C=C[C@@H](N)C(=O)NC[C@@H]1CNC(=O)C1	1886058078	TVIMXPPZLPAKPU-NKWVEPMBSA-N	197.238	-1.248	30	10	AAEE	
NCCNCCC#CCO	1892485669	PKOOTJMMAUSJFE-UHFFFAOYSA-N	142.202	-1.080	30	10	AAEE	
CCN(O)C(=O)Cc1nn[nH]n1	1923554014	GHGBOFGKVNVXPG-UHFFFAOYSA-N	171.160	-1.020	30	10	AAEE	
CN(C)CC[C@@H](N)C(=O)NO	1927757526	QDWJDHUQNBESSA-RXMQYKEDSA-N	161.205	-1.229	30	10	AAEE	
C#CCn1c(=O)c(N)cn(C)c1=O	1932441860	KJLQRNCKKMDMJS-UHFFFAOYSA-N	179.179	-1.238	30	10	AAEE	
COC(=O)CNC(=O)[C@H]1CO1	2065373370	KWLFLOPPKCORCD-SCSAIBSYSA-N	159.141	-1.326	30	10	AAEE	
C=C[C@@H](N)C(=O)NC[C@H](CO)OC	2208658879	LYLRNPVFFKHRDY-RNFRBKRXSA-N	188.227	-1.377	30	10	AAEE	
Cn1cn[nH]c1=NCC#CCO	2209017278	FBWAWZZFHLNNPU-UHFFFAOYSA-N	166.184	-1.355	30	10	AAEE	
COCC#C[C@@H](O)[C@H](N)C1COC1	2209264743	JJXZRPSBWULDIE-RKDXNWHRSA-N	185.223	-1.029	30	10	AAEE	
CO/N=C(\C#N)C(=O)NCC(=O)O	34277373	XBBULHJHCHXKRZ-RUDMXATFSA-N	185.139	-1.287	30	10	AAEE	
C[C@H](O)[C@]1(O)C=CC(=O)[C@@H]1O	100207738	NEVXRVUNMDEPDG-JSKYLQRQSA-N	158.153	-1.402	30	10	AAEE	
C#CC[C@H](N)C(=O)NC(C)(C)C(N)=O	128515174	HRSHOMSNIGDCIN-LURJTMIESA-N	197.238	-1.283	30	10	AAEE	
C[C@H](O)C[C@H](O)[C@@H](O)C=O	146026925	NGEVRUUFNAKXBP-ZLUOBGJFSA-N	148.158	-1.322	30	10	AAEE	
C#C[C@@H](CO)N1C(=O)CNC1=O	168817454	XHRLGLHUSDRCCR-YFKPBYRVSA-N	168.152	-1.468	30	10	AAEE	
O=S1(=O)NCCCN1C[C@H]1CO1	306186593	BHWZDRVUNGMWEQ-LURJTMIESA-N	192.240	-1.075	30	10	AAEE	
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CC#CCNC(C(N)=O)C(N)=O	695301315	DRHILJMMVYYOBZ-UHFFFAOYSA-N	169.184	-2.062	30	10	AAEE	
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C#CCN[C@H](CO)CNC(C)=O	1485966668	YWQHOHYZMKKTMT-QMMMGPOBSA-N	170.212	-1.294	30	10	AAEE	
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C#CCCNC(=O)[C@H](N)CCO	1881238891	NQOUUDAYXXEGJD-SSDOTTSWSA-N	170.212	-1.164	30	10	AAEE	
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C[C@H](NCCO)/C(N)=N/O	70605351	KMJINHHAXFDRJM-BYPYZUCNSA-N	147.178	-1.297	30	10	AAEE	
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NC1=C=NNN1CC[C@@H]1CO1	885247591	CTVLXBZMLPMENC-RXMQYKEDSA-N	154.173	-1.020	30	10	AAEE	
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C#CC(=O)NC[C@@H](O)CN	306829205	JKPSJCRTVGVFKV-YFKPBYRVSA-N	142.158	-1.945	30	10	AAEE	
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NCC#CCOCC(N)=O	1880010490	LBRURGIUPXAOIW-UHFFFAOYSA-N	142.158	-1.550	30	10	AAEE	
C#CC(=O)N1C[C@H]2NC(=O)O[C@@H]2C1	1881802216	YMKHLBLCBRCTMC-PHDIDXHHSA-N	180.163	-1.061	30	10	AAEE	
C#CCOCCNC[C@H](N)C(=O)O	1882967324	UYVHGSFPQICUCF-ZETCQYMHSA-N	186.211	-1.362	30	10	AAEE	
N#CCCN1C[C@H](O)[C@@H](O)[C@H]1CO	1883946307	RIWLQQMVSGZIIY-CSMHCCOUSA-N	186.211	-1.702	30	10	AAEE	
Cn1nnnc1CCN=C1NCCN1	1884750148	QOWMUXKOAULLRQ-UHFFFAOYSA-N	195.230	-1.699	30	10	AAEE	
C#CC(CO)(CO)NC1(C(=O)O)CC1	1893240886	AFRDAOYYIDGFIO-UHFFFAOYSA-N	199.206	-1.450	30	10	AAEE	
C[C@]1(O)CCN(CC#CCO)C[C@H]1O	1894991973	MZIJODWDUGOLIJ-ZJUUUORDSA-N	199.250	-1.200	30	10	AAEE	
OCC#CCNC[C@H]1CCN1	1930819863	ZZHGADRUDMEOFI-MRVPVSSYSA-N	154.213	-1.066	30	10	AAEE	
N#CC1([C@H](O)Cn2cnnn2)CNC1	1952460967	CEKRRIKPFKDDHE-ZCFIWIBFSA-N	194.198	-1.853	30	10	AAEE	
O=C(NO)C1[C@@H]2CS(=O)(=O)C[C@@H]12	1953752088	QOGHCNWDQXROHP-QWWZWVQMSA-N	191.208	-1.218	30	10	AAEE	
C#CC#CCNC(=O)[C@@H](N)[C@H](C)O	1954254429	HAEHXEVGHOSDPD-YUMQZZPRSA-N	180.207	-1.553	30	10	AAEE	
COCC#C[C@H](N)CN	2208920792	GEFYRKWDQPGTMO-LURJTMIESA-N	128.175	-1.078	30	10	AAEE	
C#C[C@@H](C)OC(=O)[C@@H]1NC[C@@H](O)[C@@H]1O	2209805659	OHTDRPVHWDQLMU-XUTVFYLZSA-N	199.206	-1.755	30	10	AAEE	
C=CCN1CCN(C(=N)NN)CC1=O	2209873545	UTKTVJKVNHFZMB-UHFFFAOYSA-N	197.242	-1.285	30	10	AAEE	
N#C[C@@H](N)[C@@H]1C[C@H]1C(N)=O	39063768	KKRFJOOBYWWXBW-UOWFLXDJSA-N	139.158	-1.041	30	10	AAEE	
N#C[C@H](C(N)=O)C(C(N)=O)C(N)=O	75576393	CRPYCUJFELRDMW-REOHCLBHSA-N	184.155	-2.802	30	10	AAEE	
C[C@H](C#N)NC[C@@H](O)CO	85248420	UOEUIXKXTYCBPV-PHDIDXHHSA-N	144.174	-1.159	30	10	AAEE	
CS(=O)(=O)OC[C@H](O)CCN	140212540	JOTZXKBMJSFTCI-RXMQYKEDSA-N	183.229	-1.328	30	10	AAEE	
CN/C(=N\N)NCc1c[nH]cn1	164739035	GLUZXXFNNMOGNE-UHFFFAOYSA-N	168.204	-1.052	30	10	AAEE	
NC(=O)O[C@H]1O[C@@H]1P(=O)(O)O	238609232	ZHWINRAIADGPHC-JCYAYHJZSA-N	183.056	-1.058	30	10	AAEE	
N#C[C@@H](N)[C@H](O)CCN1CCOCC1	260858379	WWMVRGPTEWNHKS-RKDXNWHRSA-N	199.254	-1.080	30	10	AAEE	
O=[S@]1O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O1	306384439	QRHCPSBZWHXUBW-FLUSIORRSA-N	196.180	-1.941	30	10	AAEE	
C=CCOC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O	308182935	DGXHOMGQTYEEQX-HSNKUXOKSA-N	190.195	-1.372	30	10	AAEE	
CC(=NO)C(=O)NCCN	393332637	TZYWLEPSHZYDEN-UHFFFAOYSA-N	145.162	-1.089	30	10	AAEE	
C#C[C@@]1(O)CCN(C[C@@H](O)C(=O)O)C1	708165625	MQOJCJXDSAVINC-VXNVDRBHSA-N	199.206	-1.498	30	10	AAEE	
CON=CC(=O)N[C@H]1C[C@@H](C(N)=O)C1	846438597	YRLFYOFKOPXPIU-OLQVQODUSA-N	199.210	-1.001	30	10	AAEE	
CN(C[C]1C#CNN1)C(=O)C1(N)CC1	885210570	AAYIUVBUWKAPOX-UHFFFAOYSA-N	193.230	-1.463	30	10	AAEE	
CN1NC(C(=O)NCC#N)=C=C1N	885367388	VCIFVURHGOMPHK-UHFFFAOYSA-N	179.183	-1.641	30	10	AAEE	
CN1NNN=C1[C@@H](N)C1=C=NC#CN1	885573131	JKYPSCSCODEMCF-LURJTMIESA-N	191.198	-2.343	30	10	AAEE	
CN1C#C[C-](C(=O)[C@H]2CNCCO2)N1	885754262	QPMBJWWCOARZTR-MRVPVSSYSA-N	194.214	-1.513	30	10	AAEE	
CN(C[C@H](O)CO)C(=O)[C@@H]1C[C@@H]1C#N	1186976269	YIISVJIUBUWNAA-GJMOJQLCSA-N	198.222	-1.042	30	10	AAEE	
C#CCCNC(=O)C1(O)COC1	1565728318	LQDUDXPYLLPUSX-UHFFFAOYSA-N	169.180	-1.113	30	10	AAEE	
NCC#CC(=O)N[C@@H]1CC[C@@H]1C(=O)O	1878049379	XAJPXFJMOFLQMX-NKWVEPMBSA-N	196.206	-1.072	30	10	AAEE	
CCN(O)C(=O)[C@@H](O)CCN	1880301018	YDRONJLLZUSZEQ-YFKPBYRVSA-N	162.189	-1.066	30	10	AAEE	
CN=C(NN)N[C@H]1C[C@@H]1OC	1880353435	MWADVRPEFVLGSA-WHFBIAKZSA-N	158.205	-1.188	30	10	AAEE	
CNS(=O)(=O)N1CC(=NO)C1	1880406397	BZSXHMIYXPIGEM-UHFFFAOYSA-N	179.201	-1.404	30	10	AAEE	
C#CC(=O)N=c1nc(CN)[nH]s1	1881031558	LSHOAQJZNTXHJG-UHFFFAOYSA-N	182.208	-1.010	30	10	AAEE	
N#CCCNC(=O)[C@@H](CN)CO	1881068973	JXHXDQJJXSCIHF-LURJTMIESA-N	171.200	-1.417	30	10	AAEE	
N#CCN1C[C@H](O)[C@@H](O)[C@@H]1CO	1881521097	HUJVRQQGZWFTEG-ACZMJKKPSA-N	172.184	-2.092	30	10	AAEE	
N#CC[C@@H](O)CN1C[C@H](O)CO1	1881575095	HOVYCHZDVQUQSG-RQJHMYQMSA-N	172.184	-1.131	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@@H](C)C(=O)NC	1882533846	FHEROGGHKYXHFF-NTSWFWBYSA-N	185.227	-1.250	30	10	AAEE	
NCC#CC(=O)N[C@H]1COC[C@H]1F	1883144134	GMAPRJWRLFCAQN-RQJHMYQMSA-N	186.186	-1.198	30	10	AAEE	
C#C[C@@H](N)COCC(=O)NCCC#N	1884828941	JMGDXYCIPBHQTC-MRVPVSSYSA-N	195.222	-1.007	30	10	AAEE	
Cn1nnnc1[C@]1(C#N)COCC1=O	1887031318	FMZZTULSASDROX-SSDOTTSWSA-N	193.166	-1.429	30	10	AAEE	
N#CCN1CC([C@H](O)CO)C1	1887181519	HLLLLVWDJQHTQR-SSDOTTSWSA-N	156.185	-1.205	30	10	AAEE	
C[C@H](C(=O)NOCC#N)N1CC(N)C1	1887423015	QEWDKELDOUKTSU-ZCFIWIBFSA-N	198.226	-1.411	30	10	AAEE	
N#C[C@@H]1CN(CC(N)=O)[C@H]2CCN1C2	1891677239	VAJVKSBNHVKENO-JGVFFNPUSA-N	194.238	-1.246	30	10	AAEE	
C#CCCC(=O)N[C@H]1CC(=O)NC1=O	1905558071	AGJRVGUNMKUEQS-LURJTMIESA-N	194.190	-1.069	30	10	AAEE	
NCC(=O)NCC#Cc1ncccn1	1923489298	ZQFVFAHBRQDDND-UHFFFAOYSA-N	190.206	-1.097	30	10	AAEE	
N#CCNC(=O)CO[C@@H]1COC[C@H]1N	1928996904	NPTOZRIBNJBIHI-RNFRBKRXSA-N	199.210	-1.631	30	10	AAEE	
C#C[C@H](N)[C@](C)(O)c1cn(C)nn1	1929297182	ITDKQNFGDKSYKX-XPUUQOCRSA-N	180.211	-1.017	30	10	AAEE	
O=CC[C@H]1CS(=O)(=O)CCN1	1929726106	BGIXBMUVDBCSQD-LURJTMIESA-N	177.225	-1.038	30	10	AAEE	
N#CCONC(=O)[C@@H]1[C@H]2NCCO[C@@H]21	1930367799	LGXQHEGQZSWCIM-FSDSQADBSA-N	197.194	-1.455	30	10	AAEE	
NCC#CC(=O)N[C@@H]1C[C@@H]1CO	1953434870	SWEJSOSELCTHAZ-RNFRBKRXSA-N	168.196	-1.555	30	10	AAEE	
C#CC(=O)NCC1(O)CC(N)C1	1953598713	YOBXZDUFLLGDER-UHFFFAOYSA-N	168.196	-1.412	30	10	AAEE	
C=CCNC(=O)[C@H](F)C1(O)CNC1	1954064861	JYDLXHHJPGOOQX-LURJTMIESA-N	188.202	-1.039	30	10	AAEE	
O=C1NC(=NC2[C@H]3CC[C@H]23)NC1=O	1954463543	MPWQYAXZLJLUCO-IMJSIDKUSA-N	179.179	-1.003	30	10	AAEE	
C#CC#CCNC(=O)[C@H]1OCC[C@@H]1N	1957139883	DYQBTTHEKYVSKU-IUCAKERBSA-N	192.218	-1.145	30	10	AAEE	
CN(CC=O)C(=O)[C@H]1C[C@@H]1C(N)=O	2241522847	MYWLKEHLPCTSHL-WDSKDSINSA-N	184.195	-1.235	30	10	AAEE	
C=C[C@@]1(O)CCN(C[C@@H](N)CO)C1	2241797821	QZTBNLKJDKBXEV-RKDXNWHRSA-N	186.255	-1.071	30	10	AAEE	
C#CCN(CCO)C[C@@H](CN)OC	2242446011	XQVMGMKMKBJDLE-SECBINFHSA-N	186.255	-1.112	30	10	AAEE	
CN(CC#N)CC(=O)N1CCNCC1	38031492	TWIYFNNZTQBZIQ-UHFFFAOYSA-N	196.254	-1.126	30	10	AAEE	
N#CCCCNC(=O)CNC(=O)CN	54138691	UZHSWCGLWFYSEG-UHFFFAOYSA-N	198.226	-1.519	30	10	AAEE	
CCOC(=O)CN/C(N)=N/N	82955504	LLHTVBQHVUKMGQ-UHFFFAOYSA-N	160.177	-1.673	30	10	AAEE	
N#CCNC(CO)CO	83694188	QSNKZMCNKSUBNL-UHFFFAOYSA-N	130.147	-1.547	30	10	AAEE	
C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O	100880391	PNNNRSAQSRJVSB-MOJAZDJTSA-N	164.157	-2.351	30	10	AAEE	biogenic,in-vitro
O=CON(C=O)CC(=O)O	104726195	AIENQPAJKLAFRO-UHFFFAOYSA-N	147.086	-1.383	30	10	AAEE	
N/C(O)=C1\NC=NC(=O)C1=O	166949466	DZZPVGTXUJHJCE-DUXPYHPUSA-N	155.113	-1.601	30	10	AAEE	
C=CC[C@H](O)[C@H](O)C(=O)CO	213042722	JQKKLRZBJKKYKA-FSPLSTOPSA-N	160.169	-1.154	30	10	AAEE	
NC(N)=N/C(N)=N/[C@H]1CCCOC1	216000717	ACNPJQOUVMXWQS-YFKPBYRVSA-N	185.231	-1.247	30	10	AAEE	
N#Cc1ncn(C[C@H](O)CO)c1N	238644043	AUPYSUGAHUKNNF-YFKPBYRVSA-N	182.183	-1.310	30	10	AAEE	
N#C/N=C1\NCCN1CCO	238696662	FXLIJCVJVQIMPC-UHFFFAOYSA-N	154.173	-1.279	30	10	AAEE	
N#C[C@@H]1CNCS(=O)(=O)N1	259982449	CUCOONAPKUFFSK-SCSAIBSYSA-N	161.186	-1.641	30	10	AAEE	
N#CC(=O)NCCO	260126920	TVNCOAJOYAHXEN-UHFFFAOYSA-N	114.104	-1.382	30	10	AAEE	
CNCN1C(=O)[C@H]2C(C#N)[C@@H]2C1=O	260836675	FUVDZVBBHKCDPU-WDSKDSINSA-N	179.179	-1.082	30	10	AAEE	
N#Cc1nncn1CC(N)=O	306278353	GMWRYZHYXJQJHJ-UHFFFAOYSA-N	151.129	-1.365	30	10	AAEE	
C=CCNC(=O)N1C[C@@H](O)[C@H](O)C1	306407740	XQZAHNIYRYPVGM-RNFRBKRXSA-N	186.211	-1.081	30	10	AAEE	
CCN1CC[C@@H](N/C(N)=N/N)C1	306889715	XSTUOHVERKWIQM-ZCFIWIBFSA-N	171.248	-1.141	30	10	AAEE	
S[C@H]1CNN[C@@H]2NCCCN12	307590268	BWUPNHASFMDFOP-WDSKDSINSA-N	174.273	-1.071	30	10	AAEE	
C=C1[C@H](O)[C@H](O)[C@H](O)[C@@H]1NC(C)=O	307756273	HLKVTDNDMSAXAI-CWKFCGSDSA-N	187.195	-1.856	30	10	AAEE	
C[C@](O)(C=O)[C@H](O)[C@H](O)[C@H](O)C=O	308075166	MJHBADCLTOVKAT-GBNDHIKLSA-N	192.167	-2.782	30	10	AAEE	
CON=C[C@@H]1ON[C@H](C)[C@@H](O)[C@@H]1O	308189807	INDUQANEIHNSKT-XZBKPIIZSA-N	190.199	-1.368	30	10	AAEE	
CCNC(=O)CON=C(N)N(C)C	308230362	ONKIQORODFYYGJ-UHFFFAOYSA-N	188.231	-1.070	30	10	AAEE	
COC(=O)[C@H](O)CN(CC#N)CC#N	389222943	OGYANJAXIBZOCN-SSDOTTSWSA-N	197.194	-1.131	30	10	AAEE	
CON(CCN)S(=O)(=O)CC#N	708832204	YBJGIARKTPHMNZ-UHFFFAOYSA-N	193.228	-1.338	30	10	AAEE	
C#CC[C@H](COC)NC[C@H](N)C(N)=O	716838578	JVWZSVTYBZTDKB-SFYZADRCSA-N	199.254	-1.573	30	10	AAEE	
C[C@H](NCC#CCO)[C@@H]1CNCCO1	717470003	MKLLUHMOOCAFAM-UWVGGRQHSA-N	198.266	-1.051	30	10	AAEE	
C=C[C@H](CO)N[C@@H](CN)C(=O)O	717505749	UONRQJYMFZNFMI-RITPCOANSA-N	174.200	-1.465	30	10	AAEE	
NC(=O)CN1C#CN(C2CC2)[C-]1O	885389064	AEYJARUIWCZTQW-UHFFFAOYSA-N	180.187	-1.010	30	10	AAEE	
C[C@@H](NC1=NC#CNC1=C=N)C(N)=O	885573150	OHIHESBAZBFMDR-RXMQYKEDSA-N	191.194	-1.498	30	10	AAEE	
C#CCN(CC#C)[C@H]1CC(=O)NC1=O	1924401023	RHTKADPDXUBBIY-QMMMGPOBSA-N	190.202	-1.030	30	10	AAEE	
C#CCONC(=O)[C@@H]1[C@@H]2NCCO[C@H]21	1929947252	UQIOPDDZKLDCDY-CSMHCCOUSA-N	196.206	-1.346	30	10	AAEE	
NCC#CC(=O)N1CC[C@H]2C[C@]2(O)C1	1956823496	GNZVJXDEAAFFPF-WPRPVWTQSA-N	194.234	-1.068	30	10	AAEE	
CCC#C[C@H](Cn1cnnn1)NN	2209133952	GYLOIZMJZCERIF-SSDOTTSWSA-N	180.215	-1.082	30	10	AAEE	
C#CC1(NC(=O)[C@H](O)CCN)CC1	2241867251	IVMBYIGXSFZQTM-SSDOTTSWSA-N	182.223	-1.022	30	10	AAEE	
O=C1NC(=N[C@H]2[C@@H]3CCO[C@@H]32)NC1=O	2297038808	QZQWIMGVJKTZSE-YUPRTTJUSA-N	195.178	-1.624	30	10	AAEE	
N[C@H](CC(=O)O)C(=O)NO	13507032	GBEKONQCRZCCRM-UWTATZPHSA-N	148.118	-1.706	30	10	AAEE	
O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CF	28631062	LFIUMOHGAWHPEA-BXKVDMCESA-N	182.147	-2.402	30	10	AAEE	
NC(=O)/N=C(\N)NC=O	104594091	PMGSUDGTDUFWCI-UHFFFAOYSA-N	130.107	-1.874	30	10	AAEE	
C[C@H](CN(C)C)/N=C(\N)N=C(N)N	211362806	YKRKLCPIPPHNQZ-RXMQYKEDSA-N	186.263	-1.475	30	10	AAEE	
C#CC[C@](N)(CO)C(=O)OC	238388629	FHLUMKXPJJKZHJ-ZETCQYMHSA-N	157.169	-1.128	30	10	AAEE	
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](S)[C@H]1O	257610432	WQWGRGFXDXMLNT-WPRNADSXSA-N	196.224	-2.897	30	10	AAEE	
N#CCS(=O)(=O)N1C[C@H](O)CO1	306372515	QLKVUDRPUVQTFV-YFKPBYRVSA-N	192.196	-1.552	30	10	AAEE	
C[C@H](N[C@@H]1COC[C@@H]1O)/C(N)=N/O	306755937	PLBPBZXIZIXBES-JKUQZMGJSA-N	189.215	-1.529	30	10	AAEE	
CNC(=O)C[C@H](C)N/C(N)=N/N	306782410	FTOJNAYRZXLYJW-BYPYZUCNSA-N	173.220	-1.711	30	10	AAEE	
O=CCCN1C[C@@H](CO)[C@@H](O)C1	317628050	VYDCQJDYODLJFA-YUMQZZPRSA-N	173.212	-1.140	30	10	AAEE	
C/N=C1/NC(=O)/C(=C/[C@H](O)CO)N1	379233354	YEXUDMDFDJQYBF-RTDYNSIBSA-N	185.183	-2.071	30	10	AAEE	
CN1C#CN[C-]1CN1CC[C@H]1CN	642857505	RKMVPTUOXSZJKA-QMMMGPOBSA-N	179.247	-1.038	30	10	AAEE	
C#C[C@H](CO)NC1=NCCN1C	642871864	YIBCMEBHECHQCZ-SSDOTTSWSA-N	167.212	-1.129	30	10	AAEE	
CN(C)CCNCC(=O)NO	710125936	UATWKIBZDJWFGO-UHFFFAOYSA-N	161.205	-1.357	30	10	AAEE	
N=C(CCNCC#CCO)NO	717489160	KQSKMAHJLCQGHU-UHFFFAOYSA-N	171.200	-1.082	30	10	AAEE	
C#CC[C@H](O)CN[C@H](CN)COC	717853770	YVUIOSMTQQSLBW-BDAKNGLRSA-N	186.255	-1.066	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H]1CCCN1	718141798	PTHKPEFOCHJPJC-HTQZYQBOSA-N	182.223	-1.151	30	10	AAEE	
C#C[C@H](CO)NC(=O)CCN	718142120	WICQKIHOUAXIHR-ZCFIWIBFSA-N	156.185	-1.555	30	10	AAEE	
C#C[C@H](CO)NC[C@@H](C)C(N)=O	718160534	GMYZZOABIQOMON-RNFRBKRXSA-N	170.212	-1.309	30	10	AAEE	
CN1C#CN[C-]1CNC(=O)[C@H]1CCN1	725470098	XSZHWZPCRZBHFO-SSDOTTSWSA-N	193.230	-1.593	30	10	AAEE	
C#CCNC(=O)CN1NN=C=C1N	885367379	SSDITXPSLKAUKK-UHFFFAOYSA-N	179.183	-2.059	30	10	AAEE	
C[C-]1C#CNN=C1N[C@H]1COC[C@@H]1O	885756257	QRAXVDRMFGNPPZ-YUMQZZPRSA-N	194.214	-1.192	30	10	AAEE	
N#C[C@@H]1CN[C@H]2NCCN2C1=O	952960471	DZDROFAHCCTLTK-IYSWYEEDSA-N	166.184	-1.555	30	10	AAEE	
C=C[C@@H](O)CNCCC(N)=O	1253603367	WJZUMFTXRPULAM-ZCFIWIBFSA-N	158.201	-1.002	30	10	AAEE	
N#C[C@H](CO)NC(=O)C(=O)NC1CC1	1261744961	VGZDEWSDPXYNNV-ZCFIWIBFSA-N	197.194	-1.734	30	10	AAEE	
C#C[C@H](N)CO[C@@H](C)C(N)=O	1880175568	KHEMGHQMAUMVSK-WDSKDSINSA-N	156.185	-1.163	30	10	AAEE	
C[C@H]1[C@H](O)CN1C(=O)C#CCN	1880921987	VPDBOASMCUIWFV-NKWVEPMBSA-N	168.196	-1.460	30	10	AAEE	
C#CC1(O[C@H]2COC[C@H]2O)CNC1	1881936782	DAMGODHTCYRKIX-SFYZADRCSA-N	183.207	-1.262	30	10	AAEE	
O=C1NC(=NCC2(O)CC2)NC1=O	1882739327	UFIBCZWTNQTXCA-UHFFFAOYSA-N	183.167	-1.887	30	10	AAEE	
N#CCCCNC(=O)[C@H](CN)CO	1882803224	WPQXLXJWYSJEHR-SSDOTTSWSA-N	185.227	-1.026	30	10	AAEE	
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C#CCCN=c1nnc(=N)[nH][nH]1	2209011181	IVEJWOUUWURLRC-UHFFFAOYSA-N	164.172	-1.464	30	10	AAEE	
OCC#CCN1CC(O)(CCO)C1	2241812180	YIQFTTFWJWTZHN-UHFFFAOYSA-N	185.223	-1.589	30	10	AAEE	
C=CCNC(=O)NC(=O)CO	36761550	UCRZPDBKOPCYIM-UHFFFAOYSA-N	158.157	-1.010	30	10	AAEE	
CS(=O)(=O)CC(=O)NO	70190801	IYDXLNSVFHDTTK-UHFFFAOYSA-N	153.159	-1.464	30	10	AAEE	
C#CC(=O)N[C@]1(C(=O)O)CCOC1	82962775	JJDQJRDYOYXYFJ-MRVPVSSYSA-N	183.163	-1.021	30	10	AAEE	
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C[C@H](O)C#CC#CC#CC(N)=O	225319601	CSBQQKJZHAYMCW-QMMMGPOBSA-N	161.160	-1.137	30	10	AAEE	
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C[C@@H](S)C(=O)N[C@@H]1CONC1=O	306757908	TWNDXAVAAMSDLL-QWWZWVQMSA-N	190.224	-1.149	30	10	AAEE	
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CN/C(=N\N)N[C@H]1CC(=O)N(C)C1	307410003	GDWIKQDDJAWDET-YFKPBYRVSA-N	185.231	-1.744	30	10	AAEE	
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CN1[C@H](C#N)CNC[C@H]1C(=O)O	307539235	XYJIMFDYZJLJSO-RITPCOANSA-N	169.184	-1.133	30	10	AAEE	
CCOC(=O)CON=C(C#N)C(N)=O	308269193	QPFJUQKGPUIWDP-UHFFFAOYSA-N	199.166	-1.069	30	10	AAEE	
C#CCONC(=O)CNC(N)=O	388381348	PTACRJSKTKNPHX-UHFFFAOYSA-N	171.156	-1.664	30	10	AAEE	
C=C(C)CONC[C@@H](N)C(N)=O	400989694	OYVBJMHTQNNTEG-ZCFIWIBFSA-N	173.216	-1.104	30	10	AAEE	
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OC1CN(C[C-]2C#CON2)C1	642870725	LEFYRPOPQFKGFA-UHFFFAOYSA-N	153.161	-1.309	30	10	AAEE	
C#C[C@H](CO)N1C(=O)C=CC1=O	642871534	VTNWBHBKWKJVEG-ZCFIWIBFSA-N	165.148	-1.095	30	10	AAEE	
C=C(COC)[C@H](NN)c1nnn(C)n1	697233943	YYXKCUJQYNLPFV-LURJTMIESA-N	198.230	-1.083	30	10	AAEE	
C=CCNCC(=O)Nc1nn[nH]n1	709776423	LQLMEBZCLWEWIX-UHFFFAOYSA-N	182.187	-1.086	30	10	AAEE	
C[C@@H](O)CNC(=O)C#CCN	717431750	CTASGRBOLOISJQ-ZCFIWIBFSA-N	156.185	-1.555	30	10	AAEE	
C#CC[C@H](CO)NC(=O)c1nn[nH]n1	717821907	FBVRTVQVCYDIBA-RXMQYKEDSA-N	195.182	-1.686	30	10	AAEE	
C#C[C@H](CO)NCC(=N)NO	718217373	JHVBXRQUIMWCAT-RXMQYKEDSA-N	157.173	-1.474	30	10	AAEE	
C#C[C@H](CO)NC(=O)C(C)(C)C(N)=O	854774825	AJVDLCCHDYNJND-ZCFIWIBFSA-N	198.222	-1.392	30	10	AAEE	
C#C[C@@H](O)C1=C=C(CN)NN1C	885275391	PLHJBMPCNCBCAU-MRVPVSSYSA-N	165.196	-1.244	30	10	AAEE	
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C[C@H](CC#N)NC(=O)C1=C=[N+](C)NN1	885615212	ARTJPVBREALNHS-ZCFIWIBFSA-O	194.218	-1.377	30	10	AAEE	
C#CC(=O)N[C@@H]1C(=O)NC[C@H]1C(=O)O	885799468	SAAPPZFXOXIBFB-XINAWCOVSA-N	196.162	-2.065	30	10	AAEE	
CN1C#CN[C-]1[C@@H](NN)[C@@H]1CCOC1	885815716	ZPAMFWRSBJDSJY-SFYZADRCSA-N	195.246	-1.202	30	10	AAEE	
CN1C#CN[C-]1N(C)[C@H]1COC[C@H]1O	885851274	KYJLSIWXXINODZ-JGVFFNPUSA-N	196.230	-1.422	30	10	AAEE	
C#CC[C@@H](N)COCC(N)=O	1880145347	GNLVDANMVWWELR-ZCFIWIBFSA-N	156.185	-1.161	30	10	AAEE	
O=CCN1CC[C@H](O)[C@H](O)C1	1880341920	SWRIZWQRTSDNSZ-NKWVEPMBSA-N	159.185	-1.387	30	10	AAEE	
C#CC1(OC[C@H](O)CO)COC1	1880671286	HMPGCNDCXHUARZ-SSDOTTSWSA-N	172.180	-1.242	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H]1C[C@H]1CO	1880957603	XVAWSPFRIHVGAU-XVMARJQXSA-N	170.212	-1.003	30	10	AAEE	
N#CC[C@H](O)CNOCC(N)=O	1881579991	VFYQNFMQRUHQCU-YFKPBYRVSA-N	173.172	-1.733	30	10	AAEE	
N#CCNC(=O)CO[C@H](CN)CF	1881918189	ILUHTZBJCCAKQY-LURJTMIESA-N	189.190	-1.060	30	10	AAEE	
N#Cc1c[nH]cnc1=NS(N)(=O)=O	1882724609	UFQIEAUXRPHEJY-UHFFFAOYSA-N	199.195	-1.614	30	10	AAEE	
C(C[C@H]1CNCCO1)N=C1NCCN1	1885609909	GDYLVZKOGYYJIH-QMMMGPOBSA-N	198.270	-1.086	30	10	AAEE	
C#CC(=O)N1CCOC[C@H]1[C@H](O)CO	1928568870	ZMTMOVWLISBNBJ-JGVFFNPUSA-N	199.206	-1.800	30	10	AAEE	
N#C[C@@]1(NCCO)COC[C@H]1N	1930132211	WAGORVKQDYPGIP-RNFRBKRXSA-N	171.200	-1.812	30	10	AAEE	
C#CC1(O)CN(c2nnc(=N)[nH]n2)C1	2209561501	WIJXWHQBACOJFJ-UHFFFAOYSA-N	192.182	-2.137	30	10	AAEE	
C[C@H](O)CN(CC#CCO)CCN	2241675186	BFIHTDKVCAUKLD-VIFPVBQESA-N	186.255	-1.376	30	10	AAEE	
C[C@@H](O)[C@@H]1C[C@H]1NC(=O)C#CCN	2297128539	FYFOPEDIMVMJKR-GJMOJQLCSA-N	182.223	-1.166	30	10	AAEE	
CO/N=C(/C#N)C(N)=O	60195516	ORQGCZICHIRLTG-CLTKARDFSA-N	127.103	-1.002	30	10	AAEE	
CN(CCC=O)CC(N)=O	62540538	DCWHNTRFQBEUOL-UHFFFAOYSA-N	144.174	-1.008	30	10	AAEE	
N#Cc1nc(N)nc(N)n1	80123898	XOSDRLZMDVTUDD-UHFFFAOYSA-N	136.118	-1.092	30	10	AAEE	
C#CCNCc1nnc(N)n1N	87588347	PSSJZEHYRTTXTN-UHFFFAOYSA-N	166.188	-1.703	30	10	AAEE	
C#CCC(C(N)=O)C(N)=O	104641644	INGXYZSQSSQFFI-UHFFFAOYSA-N	140.142	-1.404	30	10	AAEE	
C#CCN(CC)C(=O)CNC(=O)CN	130059093	HDMNDSYUQHFUOF-UHFFFAOYSA-N	197.238	-1.457	30	10	AAEE	
N/C(CNC(=O)c1ccnnc1)=N/O	132576001	WWMZLZGKNDHYRM-UHFFFAOYSA-N	195.182	-1.047	30	10	AAEE	
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CC#CCNC(=O)[C@H]1C[C@H](O)CN1	167920285	PQTOVANPYJBOHM-JGVFFNPUSA-N	182.223	-1.151	30	10	AAEE	
C[C@H](CO)C/N=C(\N)N=C(N)N	216001444	UWJWHJQLNLWGDS-BYPYZUCNSA-N	173.220	-1.797	30	10	AAEE	
C[C@@H]1CN(C(=N)N=C(N)N)CCN1C	216064524	ZXADUCWEAJMRCN-ZCFIWIBFSA-N	198.274	-1.170	30	10	AAEE	
Cn1cnc(CN/C(N)=N/O)n1	236087615	ZOECZSIJKCGCFS-UHFFFAOYSA-N	170.176	-1.391	30	10	AAEE	
O=C1C(=O)[C@@H](O)C(O)=C1O	238720374	XFWPFIZIMLUUGS-SFOWXEAESA-N	144.082	-1.173	30	10	AAEE	
C[C@H]1CN(C[C@H](N)C#N)C(=O)C(=O)N1	261026509	DWATZCWGONFGNS-NTSWFWBYSA-N	196.210	-1.816	30	10	AAEE	
C#CCN1CCC[C@@](O)(C(N)=O)C1	306382312	AWRMUNJXXKGPHJ-VIFPVBQESA-N	182.223	-1.068	30	10	AAEE	
CC[C@H](N/C(=N/N)NC)C(N)=O	306539273	QEWKTJCMKZMTLT-BYPYZUCNSA-N	173.220	-1.711	30	10	AAEE	
C/N=C(/NC)N1CC(=O)NC(=O)[C@H]1C	307440092	WVLUMTASQCPEDN-RXMQYKEDSA-N	198.226	-1.462	30	10	AAEE	
CN1C#CN[C-]1C1=S=C=C(CO)N1	642817027	GKAQQZBXOVKMID-UHFFFAOYSA-N	194.239	-1.327	30	10	AAEE	
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C#C[C@H](CO)NCCOCCO	718166267	XXLMGDMEGCVKLM-MRVPVSSYSA-N	173.212	-1.421	30	10	AAEE	
C[C@H](CCN)N=C1NC(=O)C(=O)N1	722115877	IGRBJXWBRFVJTR-SCSAIBSYSA-N	184.199	-1.674	30	10	AAEE	
C#C[C@H](CC)NC(=O)C1=C=C(N)N[N]1	885206352	NMIZJFWBDLBZQM-ZCFIWIBFSA-N	191.214	-1.080	30	10	AAEE	
CO[C-]1NC#CN/C1=N/[C@@H]1CCNC1	885687677	DHPARSSOZHIJHO-SSDOTTSWSA-N	193.230	-1.006	30	10	AAEE	
CN1C#C[C-](CNN2CCOCC2)N1	885815304	DCIYRVGHADIALV-UHFFFAOYSA-N	195.246	-1.234	30	10	AAEE	
C=C[C@@H](N)[C@@H](O)c1nnnn1C	1880958204	GOWIDXKNNFIKLN-RFZPGFLSSA-N	169.188	-1.243	30	10	AAEE	
CN(O)C(=O)C1(O)CCNCC1	1880974878	BYBYALJCJVKFPH-UHFFFAOYSA-N	174.200	-1.052	30	10	AAEE	
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CC(C)(N)C#CC(=O)N1CC(O)C1	1884039274	RCYQLBYHSAZQNN-UHFFFAOYSA-N	182.223	-1.070	30	10	AAEE	
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OCC#CCN1CC([C@@H](O)CO)C1	1887182696	VPCYPFPLHHULKW-VIFPVBQESA-N	185.223	-1.733	30	10	AAEE	
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C#CCOCCN1CC(CO)(CO)C1	1930872035	XQGGSLAAXITQID-UHFFFAOYSA-N	199.250	-1.077	30	10	AAEE	
NC(=O)NCCNCC#CCO	1934394927	FNELSFFFNPIPEN-UHFFFAOYSA-N	171.200	-1.760	30	10	AAEE	
CN=C(NC)N[C@H](CO)[C@@H](C)O	1953746068	WMSYFEQKDXGXFY-PHDIDXHHSA-N	175.232	-1.477	30	10	AAEE	
CN=C(NN)N1CCN(C)[C@H]2C[C@@H]21	1953945274	BTFVTKYKBHWYFU-BQBZGAKWSA-N	183.259	-1.176	30	10	AAEE	
C#C[C@]1(O)CCCN(C(=O)CNO)C1	1956029793	WBGCBDGMOVTPLT-VIFPVBQESA-N	198.222	-1.048	30	10	AAEE	
COCC#CCN1CC(NC(N)=O)C1	1956308063	XRBPJXCNCHVNJD-UHFFFAOYSA-N	197.238	-1.011	30	10	AAEE	
CNC1(C(N)=O)CN(C[C@@H](C)C#N)C1	1956373747	WNVCAYPAZDAEGF-ZETCQYMHSA-N	196.254	-1.095	30	10	AAEE	
CC#C[C@H](N)[C@H](O)c1nnnn1C	2209122030	NRBNQSCXJUPYOT-WDSKDSINSA-N	181.199	-1.406	30	10	AAEE	
CON(C)CCNC(=O)C#CCN	2209147008	DXDMNIJFDZJEPD-UHFFFAOYSA-N	185.227	-1.442	30	10	AAEE	
CN1CCN(C[C@@H](N)CO)C[C@H]1C#N	2241785904	CYKPDZIACQFHPD-RKDXNWHRSA-N	198.270	-1.554	30	10	AAEE	
C=CCC1(O)CN(C[C@H](N)CO)C1	2241791530	RSAGDHWDFILAAV-QMMMGPOBSA-N	186.255	-1.071	30	10	AAEE	
C[C@H](C#N)NCC(N)=O	43514622	QXLQRORZVDKPJV-SCSAIBSYSA-N	127.147	-1.027	30	10	AAEE	
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C[C@@]1(C(=O)NO)COC[C@H]1N	85395505	AZMDKNMIPSLTAI-INEUFUBQSA-N	160.173	-1.144	30	10	AAEE	
C=CCN1CCN[C@H](CO)C1=O	218781883	WWDYSXCHUYWOKJ-SSDOTTSWSA-N	170.212	-1.035	30	10	AAEE	
CC#CC(=O)N[C@@H](CC(N)=O)C(=O)O	232625255	BNBQQILDKWGLJB-YFKPBYRVSA-N	198.178	-1.546	30	10	AAEE	
C#CCC(=O)NC[C@@](C)(O)CO	235708607	ISTVPLNFQVBVOG-MRVPVSSYSA-N	171.196	-1.131	30	10	AAEE	
CN1CC(=O)N(CC#N)C(=O)CC1=O	261058398	LREZQISOOWRURH-UHFFFAOYSA-N	195.178	-1.273	30	10	AAEE	
C#CC(=O)NC[C@H](N)CO	307077763	MITRKZSVXBNQHH-YFKPBYRVSA-N	142.158	-1.945	30	10	AAEE	
C#CC(=O)N1CC[C@@](O)(C(=O)O)C1	307592392	DXJZYRVPYOAXGT-QMMMGPOBSA-N	183.163	-1.332	30	10	AAEE	
CCOC[C@H](O)[C@@H](O)[C@H](O)C=O	307965651	QVIVWBLZWKDMJS-VQVTYTSYSA-N	178.184	-1.696	30	10	AAEE	
C=C[C@H](CO)NC(=O)CNC	717479171	FFSIGNWRVXQCAP-ZCFIWIBFSA-N	158.201	-1.131	30	10	AAEE	
NCC#CC(=O)N1C[C@@H](O)[C@@H](CO)C1	717555557	JQYQFZXVUFSZBD-HTQZYQBOSA-N	198.222	-2.240	30	10	AAEE	
C#CC[C@H](O)CNC(=O)C#CCN	717574496	QBUOCYYAANLWCR-QMMMGPOBSA-N	180.207	-1.551	30	10	AAEE	
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OC1(C#Cc2cnn[nH]2)CNC1	719611953	VWAPFURIGSBWND-UHFFFAOYSA-N	164.168	-1.510	30	10	AAEE	
C[C-]1C#CC([C@@H](N)C2=C=NNN2)=[C]N1	885202531	PCQCELHVPFWELP-SECBINFHSA-N	187.206	-1.264	30	10	AAEE	
CC1=C=C([C@H](N)[C]2NC#CN2)N(C)N1	885205558	MXNFHRDUWVBOTL-QMMMGPOBSA-N	190.230	-1.249	30	10	AAEE	
C[C@@H](O)C1=C=[N+](CC(N)=O)NN1	885317606	GQCYSWIFAPDCNA-SCSAIBSYSA-O	171.180	-2.559	30	10	AAEE	
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C#CCCS[C@H]1NN[C@H]2NCNN12	952959757	XIBRZWNZBYOZNJ-RQJHMYQMSA-N	199.283	-1.215	30	10	AAEE	
C=C[C@H](O)CN1CC[C@@H](O)[C@@H](O)C1	1877238381	MSBMFSXBFVLMQJ-YIZRAAEISA-N	187.239	-1.039	30	10	AAEE	
C=C[C@@H](N)[C@@H](O)c1nnn(C)n1	1880958647	MQTBUODOHJIOKZ-RFZPGFLSSA-N	169.188	-1.243	30	10	AAEE	
C#CC(=O)N[C@@H]1CO[C@H]2CNC[C@@H]12	1882046880	IINOMQDOGIKXPK-RNJXMRFFSA-N	180.207	-1.277	30	10	AAEE	
N#CCC(=O)N[C@]1(CO)CCNC1	1883020405	KBSXOMXWKBSWBA-MRVPVSSYSA-N	183.211	-1.259	30	10	AAEE	
CN=C(NC)N1C[C@H]2C(C(N)=O)[C@@H]2C1	1900592399	HFXNOWWIWHFPFE-PHDIDXHHSA-N	196.254	-1.145	30	10	AAEE	
CN=C(NN)N[C@@H](COC)C(N)=O	1932164016	IKADGVOMFAHYKY-BYPYZUCNSA-N	189.219	-2.475	30	10	AAEE	
C[C@H](C#CC(=O)O)NS(N)(=O)=O	2297006747	AHCCCKLSNLAAMI-SCSAIBSYSA-N	192.196	-1.744	30	10	AAEE	
CCOC(=O)[C@@]1(C#N)C[C@H](O)C(=O)N1	38338955	OOQCROIXBROMAW-XNCJUZBTSA-N	198.178	-1.307	30	10	AAEE	
N/C(=N\O)N1CCOC[C@H]1CO	159324680	OKGFFUOLFXLRLY-RXMQYKEDSA-N	175.188	-1.617	30	10	AAEE	
COC[C@@H](OC=O)[C@H](C=O)OC=O	238329407	XSQHJWOORLGFSS-NKWVEPMBSA-N	190.151	-1.085	30	10	AAEE	
O=C[C@@H]1OC(=O)N[C@@H]1CO	238724099	FIJIGAXGYZLGNE-DMTCNVIQSA-N	145.114	-1.345	30	10	AAEE	
NN=C[C@H](O)[C@H](O)[C@H](O)CO	255968754	DDYSEMXAEFWYGX-LMVFSUKVSA-N	164.161	-2.994	30	10	AAEE	
N#C[C@@H]1COCCN1[C@H]1CNC[C@@H]1O	259737387	PRKAGFYVEACWTN-VGMNWLOBSA-N	197.238	-1.457	30	10	AAEE	
C#CCNC(=O)N[C@H](C)C(N)=O	306171900	AQXGFYDXGPHIAI-RXMQYKEDSA-N	169.184	-1.207	30	10	AAEE	
CCN/C(=N\N)NCc1n[nH]c(=O)[nH]1	307591522	DLGUQDYKKPMJPH-UHFFFAOYSA-N	199.218	-1.973	30	10	AAEE	
CC(C)OC(=O)CNC(N)=NN	312252864	IZTYHWJITRUIEE-UHFFFAOYSA-N	174.204	-1.284	30	10	AAEE	
Cn1nnnc1Cn1cnc(C#N)n1	606261859	FYBVDSMDZJFBNF-UHFFFAOYSA-N	190.170	-1.278	30	10	AAEE	
C#CCC(=O)N[C@@H](C)[C@@H](O)CO	698905498	XZLSBEUWZNYGIG-BQBZGAKWSA-N	171.196	-1.132	30	10	AAEE	
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CN(CC=NO)C(=O)c1nnn(C)n1	714579993	OASXMYXRFGDVSJ-UHFFFAOYSA-N	198.186	-1.258	30	10	AAEE	
C=CC[C@@H](C)NC(C(N)=O)C(N)=O	715003382	CQMTVDWKZSOEGM-RXMQYKEDSA-N	185.227	-1.120	30	10	AAEE	
C=C[C@H](CO)NC(=O)CON	717576461	MZERZUBQJYOIKP-RXMQYKEDSA-N	160.173	-1.460	30	10	AAEE	
O[C@@H]1COC[C@H]1N1C#CNN1	885249849	WOPRVEQCVQGBCB-PHDIDXHHSA-N	155.157	-2.011	30	10	AAEE	
C[N+]1=C=C(C#C[C@]2(O)CCNC2)NN1	885593604	BNYWMAQYPSSQER-VIFPVBQESA-N	193.230	-2.067	30	10	AAEE	
O=C[C-]1C#CN=C(N2CCOCC2)N1	885612654	WHCKDRCGZIDVSU-UHFFFAOYSA-N	192.198	-1.030	30	10	AAEE	
CN1C#CN[C-]1C(=O)N[C@@H]1CNOC1	885802757	HZJSBWGNTWDGLH-ZCFIWIBFSA-N	195.202	-2.051	30	10	AAEE	
CN1C#CN[C-]1[C@@H](O)[C@H]1COCCN1	885849952	FRXOWDOEIHPDID-SFYZADRCSA-N	196.230	-1.721	30	10	AAEE	
C#C[C@H](C)NC(=O)CCNC(=O)CO	907492786	RVOHQLMTMYTIMF-ZETCQYMHSA-N	198.222	-1.377	30	10	AAEE	
N#C[C@@H]1CNN2C(=O)NC(=O)N[C@H]12	953067714	VRIYMUAZXGJXPX-DMTCNVIQSA-N	181.155	-1.295	30	10	AAEE	
CON=CC(=O)NCc1nn[nH]n1	1443336605	OODVRKLPMNIDNW-UHFFFAOYSA-N	184.159	-1.552	30	10	AAEE	
C#CC[C@H](C)NC(=O)[C@H](O)CN	1880590645	LBBUTDZJGFNHJQ-NKWVEPMBSA-N	170.212	-1.166	30	10	AAEE	
C#C[C@@H](C)NC(=O)[C@H](CN)CO	1881070414	ZMMZYXJGHLLZON-RNFRBKRXSA-N	170.212	-1.309	30	10	AAEE	
C=C[C@@H](O)CN1CCNNCC1	1881281593	HHURMPDASQTVFY-MRVPVSSYSA-N	171.244	-1.057	30	10	AAEE	
C#CC#CCNC(=O)[C@@H](N)CCO	1883256725	YICICNTXMMGFNV-QMMMGPOBSA-N	180.207	-1.551	30	10	AAEE	
C#CCN1CC[C@@H](NC(=O)CN)C1	1884096151	GEXOTBKJYFZLPF-MRVPVSSYSA-N	181.239	-1.231	30	10	AAEE	
CO[C@@H]1CN[C@@H](C(=O)NO)[C@H]1OC	1884171741	XFMRUCHBFAODJI-PBXRRBTRSA-N	190.199	-1.506	30	10	AAEE	
C#CCNC(=O)CO[C@@H]1COC[C@@H]1N	1928998523	ZYVUOPCQFREBBH-JGVFFNPUSA-N	198.222	-1.522	30	10	AAEE	
N#CCONC(=O)[C@@H](N)[C@@H]1CCOC1	1930369884	NHONGWITCJNYIY-RQJHMYQMSA-N	199.210	-1.078	30	10	AAEE	
CN(CCN)CC(=O)NO	1932530533	VQVXPICVGXKAQM-UHFFFAOYSA-N	147.178	-1.618	30	10	AAEE	
N#CC[C@]1(O)CNC[C@@H]1O	1935267114	YIAKKUKAXDPBQP-WDSKDSINSA-N	142.158	-1.405	30	10	AAEE	
C[C@@H](O)[C@@H](N)C(=O)NCC#N	1953343319	CYORKAHODATMSF-RFZPGFLSSA-N	157.173	-1.666	30	10	AAEE	
C#CC(=O)NC[C@H](O)CCC(=O)O	1953812407	TWEWYIWJDPCHKP-ZCFIWIBFSA-N	185.179	-1.039	30	10	AAEE	
NCC#CC(=O)N1CCO[C@H]2C[C@@H]21	1954047401	QEUQHMDVWQKPOE-YUMQZZPRSA-N	180.207	-1.052	30	10	AAEE	
NCC#CC(=O)N1CC(O)(CO)C1	1954055079	CKOGSZKLTJHNDJ-UHFFFAOYSA-N	184.195	-2.486	30	10	AAEE	
C#CCC(=O)N[C@@H]1C[C@H](O)[C@H](O)[C@H]1O	1956279604	OFZWISTZCCVWRC-OVLTXKMTSA-N	199.206	-2.019	30	10	AAEE	
C=C[C@H](CO)N=c1nnn(C)[nH]1	2209011889	CXQFCVXEQRSJSK-RXMQYKEDSA-N	169.188	-1.409	30	10	AAEE	
C#CCN1CC2(CNC(=O)CO2)C1	2242223228	FWDCZJIIQMBAQW-UHFFFAOYSA-N	180.207	-1.180	30	10	AAEE	
N#CCNCCNCCN	104594912	BZWKPZZJPMEIEB-UHFFFAOYSA-N	142.206	-1.352	30	10	AAEE	
Cc1cnc(N)c(C(=O)N=C(N)N)n1	197995264	HUPNUWRBMVGQNK-UHFFFAOYSA-N	194.198	-1.219	30	10	AAEE	
C/C=N/N[C@@H]1NNCC(=O)N1	211688879	BXIGEYBWENAXOM-OVPLYUBASA-N	157.177	-1.911	30	10	AAEE	
C=CC[C@@H](O)[C@@H](O)C(=O)CO	213042842	JQKKLRZBJKKYKA-IYSWYEEDSA-N	160.169	-1.154	30	10	AAEE	
N#Cc1nc(C(N)=O)c(N)nc1O	238645029	ZVHDBMIXKBSTMJ-UHFFFAOYSA-N	179.139	-1.265	30	10	AAEE	
N#C[C@@H]1COCCN1[C@@H]1COC[C@H]1O	259774502	SRGVNMXDMLYZJV-IWSPIJDZSA-N	198.222	-1.030	30	10	AAEE	
N#C[C@H]1OCC(=O)N[C@H]1C(N)=O	260322244	CABXYYTVWQJQSM-NQXXGFSBSA-N	169.140	-2.121	30	10	AAEE	
C[C@H]1CN(CC(=O)NCC#N)C[C@H]1N	300048474	KKEONWCBKGKKTM-JGVFFNPUSA-N	196.254	-1.095	30	10	AAEE	
C#CC(=O)NCC(=O)NC	306504410	RFNPEZIVGRBDPP-UHFFFAOYSA-N	140.142	-1.518	30	10	AAEE	
N/C(=N\O)N1C2COCC1COC2	306737991	ABGPGOYRMANNFG-UHFFFAOYSA-N	187.199	-1.210	30	10	AAEE	
N[C@@H]1CCNC(=O)[C@H]1[N+](=O)[O-]	307272962	VDYZFJUFIWDXKC-DMTCNVIQSA-N	159.145	-1.521	30	10	AAEE	
O[C@H]1[C@@H](CS)C[C@@H](O)[C@@H](O)[C@@H]1O	307640043	GIWVLRIILYPHLI-XUUWZHRGSA-N	194.252	-1.620	30	10	AAEE	
CC(CS(C)(=O)=O)=NNC(=N)N	379319378	QFEVAVRMKUEHLB-UHFFFAOYSA-N	192.244	-1.110	30	10	AAEE	
C=CCOCCNC[C@H](O)C(N)=O	385401697	DIZBOEBLVKTMBY-ZETCQYMHSA-N	188.227	-1.375	30	10	AAEE	
C#C[C@@H](O)[C@H](N)CN(C)C	575458461	YAVMCVCNFBQLNW-RNFRBKRXSA-N	142.202	-1.131	30	10	AAEE	
CNNS(=O)(=O)CC#N	704691041	MJUKXCRBMDTHGF-UHFFFAOYSA-N	149.175	-1.436	30	10	AAEE	
NCC#CC(=O)N[C@H]1CONC1=O	717573367	IEZPBTSQGFKGAP-YFKPBYRVSA-N	183.167	-2.505	30	10	AAEE	
N[C@H]1CCO[C@H]1C(=O)NCC#CCO	717577785	ZECKMQUWCPXXDL-JGVFFNPUSA-N	198.222	-1.786	30	10	AAEE	
NCC(CN)N=C1NC(=O)C(=O)N1	722135530	NFQSPYYGGCNYMJ-UHFFFAOYSA-N	185.187	-3.126	30	10	AAEE	
C[C@@H]1NCC[C@H]1NC(=O)[C]1C#CNN1	885210592	AKWPSCCNPDUCEB-NKWVEPMBSA-N	193.230	-1.546	30	10	AAEE	
O=C(O)[C@H]1C[C@H]1CN1C#CNN1	885288062	RORQVPPIADHEFF-WDSKDSINSA-N	167.168	-1.050	30	10	AAEE	
CN1N=C(Cn2c#[n+]c(C#N)n2)NN1	885555352	WIXZUDXTZYEODG-UHFFFAOYSA-N	191.178	-2.577	30	10	AAEE	
CN1NC#C[C-]1C(=O)N1CC(CO)C1	885754044	AQAIXIDMLMEUSM-UHFFFAOYSA-N	194.214	-1.620	30	10	AAEE	
NC(=O)[C@H]1CCCN1[C@H](O)[C]=O	1615166455	MLGOTORRFACETH-PHDIDXHHSA-N	171.176	-1.636	30	10	AAEE	
C#CCC(=O)NCC[C@H](O)CO	1880868362	IAXCXHRCFDEDLE-ZETCQYMHSA-N	171.196	-1.131	30	10	AAEE	
C#CCNCCOCC(=O)NC(N)=O	1884835020	PZRHYPQYFOUKGU-UHFFFAOYSA-N	199.210	-1.579	30	10	AAEE	
C=C1CC(CN)(c2n[nH]c(=N)n2N)C1	1886035180	OSZCFOHCWDLAHR-UHFFFAOYSA-N	194.242	-1.049	30	10	AAEE	
C=C[C@@H](N)C(=O)NCc1cnnn1C	1886073335	PKTRDNHJYQOTEG-SSDOTTSWSA-N	195.226	-1.055	30	10	AAEE	
C#C[C@H](CO)NC(=O)C1(O)CC(N)C1	1886206843	YNQWNZLGNGWASP-KDIYEYIXSA-N	198.222	-2.051	30	10	AAEE	
C#CCC1CN(CC(N)(CO)CO)C1	1892607978	PRGMDYDJTVQDKT-UHFFFAOYSA-N	198.266	-1.376	30	10	AAEE	
C#CCO[C@@]1(C(=O)O)COC[C@@H]1N	1919001912	UVZMNXKBHHCFHA-XPUUQOCRSA-N	185.179	-1.183	30	10	AAEE	
C#CC1(O)CN(C2=NCCN2)C1	1921804657	PNOYFUHEQLSHFR-UHFFFAOYSA-N	165.196	-1.375	30	10	AAEE	
O=C(CC(CO)CO)NO	1923222873	FZJLRZVSBUMNQV-UHFFFAOYSA-N	149.146	-1.517	30	10	AAEE	
N#CCN(CCN)CCN	1931910677	PQVAEUTUBLOOQA-UHFFFAOYSA-N	142.206	-1.271	30	10	AAEE	
C#CC[C@H](CO)NC(=O)CNO	1953597111	HZPDPOWPCUVHAZ-ZCFIWIBFSA-N	172.184	-1.534	30	10	AAEE	
C#CC(=O)N[C@H](C(=O)O)[C@H](C)O	19802748	HHQSCIBESUXNNH-NJGYIYPDSA-N	171.152	-1.430	30	10	AAEE	
N/N=C(/N)NCc1nc[nH]n1	82955401	KWEZKTLFDWFZKS-UHFFFAOYSA-N	155.165	-1.917	30	10	AAEE	
COC[C@H](C)N/C(N)=N/N	82955426	AWUNNGAUCVMRSZ-BYPYZUCNSA-N	146.194	-1.201	30	10	AAEE	
C#CC[C@@H](N)C(=O)N(C)CC(=O)OC	128408872	YLXDEFLXWLHTIU-SSDOTTSWSA-N	198.222	-1.032	30	10	AAEE	
C=C[C@H]1[C@@H](N)C(=O)N1S(=O)(=O)O	142968885	UVVJNDGUNBDYPL-IUYQGCFVSA-N	192.196	-1.487	30	10	AAEE	
C=C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	225112538	NBZOJTKGDHDQAS-VOQCIKJUSA-N	176.168	-2.028	30	10	AAEE	
C#CCNC(=S)NN	229125094	NMFYCYJVRWSDRJ-UHFFFAOYSA-N	129.188	-1.043	30	10	AAEE	
C=C(C)CNC(=O)[C@@H]1CNC(=O)CN1	230908801	AKALTMSHZINDKQ-ZETCQYMHSA-N	197.238	-1.233	30	10	AAEE	
C[C@]1(O)C(=O)C=CC(=O)[C@H]1O	238412495	IPSJJRDZGKYFRA-RQJHMYQMSA-N	156.137	-1.194	30	10	AAEE	
N#CCCN1C[C@H](O)C[C@@H]1C(N)=O	306259846	UGELJVZJUUBHMR-RNFRBKRXSA-N	183.211	-1.179	30	10	AAEE	
N/N=C(/NC1CC1)N[C@@H]1CONC1=O	306631254	DBCPBRDABHRJMT-RXMQYKEDSA-N	199.214	-2.012	30	10	AAEE	
CN/C(=N\N)NCc1cnn(C)n1	306889735	XVFPXWRAQLOXLE-UHFFFAOYSA-N	183.219	-1.646	30	10	AAEE	
N[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H]1S	307008306	MGRQZJXVTHKWIB-SEEKMWBPSA-N	165.214	-2.292	30	10	AAEE	
N#C[C@@H]1CNC[C@H](C#N)[C@H](O)[C@H]1O	307452849	XUGJQMWRAQYMOE-YWIQKCBGSA-N	181.195	-1.409	30	10	AAEE	
C#CC(=O)N[C@H]1COC[C@H]1O	307658602	AOCKSNIVGRIZOA-NTSWFWBYSA-N	155.153	-1.505	30	10	AAEE	
C[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=NO	388509048	QECAMBVYISPTOG-BGPJRJDNSA-N	179.172	-2.090	30	10	AAEE	
C[C@H](NC(=O)[C]1C#CNN1)C(=O)O	642826471	DBUHLCPXNGDFNY-BYPYZUCNSA-N	182.159	-1.824	30	10	AAEE	
C[C@@H](O)CN(C)C(=O)[C-]1C#CNO1	642851181	JHYKLNJNVBWZNW-ZCFIWIBFSA-N	183.187	-1.147	30	10	AAEE	
OC1CNC(=NC[C@@H]2CCOC2)NC1	691957905	YGVJAZJWZRUHJN-ZETCQYMHSA-N	199.254	-1.067	30	10	AAEE	
OCC#CCNC[C@@H](O)CF	717543983	PADKSHMAAFNMHU-ZETCQYMHSA-N	161.176	-1.098	30	10	AAEE	
C#CC[C@@H](CO)NC[C@H](O)CO	717841490	PZWBBWCKGJRHAO-YUMQZZPRSA-N	173.212	-1.687	30	10	AAEE	
C#CC[C@@H](N)C(=O)N1CC[C@H]1C(N)=O	757153565	UTVDRFBFPRXVRV-RQJHMYQMSA-N	195.222	-1.577	30	10	AAEE	
NC(=S)CNC(=O)[C]1C#CNN1	885202077	RLMRGHZPBSQIHK-UHFFFAOYSA-N	183.216	-2.011	30	10	AAEE	
CN1C#CN[C-]1CN1C#CN[C-]1CN	885579345	ZNUQXHYGERIVQP-UHFFFAOYSA-N	189.222	-1.799	30	10	AAEE	
N#C[C@@H]1CNCCN1C(=O)C(=O)O	1143419449	MVOLCGXGYDATHO-RXMQYKEDSA-N	183.167	-1.605	30	10	AAEE	
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C=CCN(C)C(=O)[C@H](O)CN	1880163376	XUWUBNBWKAMQGS-ZCFIWIBFSA-N	158.201	-1.050	30	10	AAEE	
C#C[C@@H](CO)NC(=O)C[C@H](C)O	1881247574	SCIUJYAVVLPLFA-BQBZGAKWSA-N	171.196	-1.132	30	10	AAEE	
C=CC1(O)CN(C(=O)CNO)C1	1881282569	RGDLYNDHVQYJMH-UHFFFAOYSA-N	172.184	-1.276	30	10	AAEE	
N#CC1CN(C[C@H](O)C(=O)O)C1	1881565730	AHBMRNOFZAAUQW-LURJTMIESA-N	170.168	-1.113	30	10	AAEE	
C#CCCC(=O)NC1(CO)CNC1	1918422172	AKOUDEJRDNKNER-UHFFFAOYSA-N	182.223	-1.150	30	10	AAEE	
CN=C(Cn1cnnn1)NN	1928697750	FLJBMKZFRLPPKL-UHFFFAOYSA-N	155.165	-1.835	30	10	AAEE	
C#CCONC(=O)C1(N)COC1	1932898530	RCGXFLNGCBQTMH-UHFFFAOYSA-N	170.168	-1.605	30	10	AAEE	
CNC1(C(N)=O)CN(CC#N)C1	1953658270	RBVJWPADOQIKOP-UHFFFAOYSA-N	168.200	-1.731	30	10	AAEE	
C#CCC(=O)NC(CN)(CO)CO	2241394348	YHPXLRDOFSTXRZ-UHFFFAOYSA-N	186.211	-2.192	30	10	AAEE	
C#CCNC(=O)[C@@H](C)NCC(=O)OC	20420123	XXWWAJUNRODEEE-SSDOTTSWSA-N	198.222	-1.113	30	10	AAEE	
NC(=O)[C@@H](S)[C@H](S)C(N)=O	59539486	WPYRZJUJSYMYEL-LWMBPPNESA-N	180.254	-1.446	30	10	AAEE	
O=C[C@@H](O)C[C@H](O)[C@@H](O)CO	86862953	KDSPLKNONIUZSZ-ZLUOBGJFSA-N	164.157	-2.350	30	10	AAEE	
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C[C@H](N)C(=O)N(O)CC(=O)O	211763744	YULAFRXRGVGOAA-VKHMYHEASA-N	162.145	-1.364	30	10	AAEE	
N/N=C(\N)NC[C@@H]1CC[C@H](O)C1	227820262	OWRUCLDIUHUAKJ-RITPCOANSA-N	172.232	-1.075	30	10	AAEE	
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N#C[C@@H](N)CN1CC(=O)NCCC1=O	261046429	ISJWDSMRQVYPIM-ZCFIWIBFSA-N	196.210	-1.814	30	10	AAEE	
N#C[C@H]1[C@H](O)[C@@H](O)C[C@H]1N	307547542	BGKUEJSUUJRRRR-ZXXMMSQZSA-N	142.158	-1.421	30	10	AAEE	
C[C@H](O)[C@H](O)[C@H](C=O)N(C)C	307739525	LCTKHWZSWYLINA-ACZMJKKPSA-N	161.201	-1.143	30	10	AAEE	
NC1=NS(=O)(=O)NC(=O)C1=NO	379296082	CQPKBHKVSCULJF-UHFFFAOYSA-N	192.156	-2.452	30	10	AAEE	
O=C1[C@@H]([N+](=O)[O-])NN[C@H]2NCNN12	605723024	MQPHUUIGVGBNML-VVJJHMBFSA-N	188.147	-3.126	30	10	AAEE	
CN(O)C(=O)CN1CCNCC1=O	705982933	WAQCYLDWOAVCEA-UHFFFAOYSA-N	187.199	-1.734	30	10	AAEE	
C#CC[C@@H](CO)NC(=O)CNC	717698454	GNQYLBNQPZKFNE-ZETCQYMHSA-N	170.212	-1.294	30	10	AAEE	
C#CC[C@@H](CO)NC[C@H](N)C(=O)O	717809693	XUHHSQKMSDUJGF-BQBZGAKWSA-N	186.211	-1.628	30	10	AAEE	
O=C(O)COC1=C2C#CN[C-]2N[C]=N1	885206349	GCXQFBARIFSLBH-UHFFFAOYSA-N	191.146	-1.139	30	10	AAEE	
C[C@H](C(N)=O)N1C#CN[C-]1C=O	885287984	DHZAIEYORZGPQI-RXMQYKEDSA-N	166.160	-1.628	30	10	AAEE	
C[C@H](N)[C-]1NC(=C2C#CNC#C2)NO1	885558602	UZPISSBUWRKGJD-LURJTMIESA-N	189.198	-1.316	30	10	AAEE	
C#CCNC[C@@H](O)CNC(C)=O	1272344340	SZGJFTUZESDSGF-MRVPVSSYSA-N	170.212	-1.294	30	10	AAEE	
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CO[C@H](C#N)[C@@H](O)CN	1952460929	BULDRRQNOXSSAZ-CRCLSJGQSA-N	130.147	-1.155	30	10	AAEE	
C#CC1(O)CN(C(=O)CNO)C1	1953598531	WUIFGUZKZOTUDN-UHFFFAOYSA-N	170.168	-1.828	30	10	AAEE	
C#CCONC(=O)[C@H](N)[C@H](C)O	1953766636	MTRWEZIRLFOAFC-NTSWFWBYSA-N	172.184	-1.625	30	10	AAEE	
C#CC(=O)N[C@H]1CCNC[C@H]1CO	1954098757	FLFGTGIOUIAOHR-YUMQZZPRSA-N	182.223	-1.294	30	10	AAEE	
C#CCN(CCO)[C@@H]1C[C@@H](N)C[C@H]1O	1956362083	PMWXSVUQDVFPME-OPRDCNLKSA-N	198.266	-1.236	30	10	AAEE	
C#CCOCC(=O)NCC(=O)NC	1963691384	VHRAZTASZGWNJV-UHFFFAOYSA-N	184.195	-1.502	30	10	AAEE	
OCC#CCN1CC[C@@H](O)[C@H](O)CC1	2241592395	KZUFMOAPPVJYRD-NXEZZACHSA-N	199.250	-1.200	30	10	AAEE	
O=C(CS)N1CC[C@@H]1[C@H](O)CO	2241825514	OWUZRNXFGPYELM-PHDIDXHHSA-N	191.252	-1.130	30	10	AAEE	
C#CC(CO)(CO)N[C@H]1CC[C@H]1CO	2242288039	CREXCPYRQRVHOF-IUCAKERBSA-N	199.250	-1.297	30	10	AAEE	
N=C(N)N(CC(=O)O)C[C@H]1CO1	3647840	GEGOVQUAXGTHFG-BYPYZUCNSA-N	173.172	-1.335	30	10	AAEE	
CC(=O)/N=C(/N)NCCC(=O)O	28235255	GYLQHJYFGRKGOR-UHFFFAOYSA-N	173.172	-1.088	30	10	AAEE	
C[C@H](N=C(NN)NN)C(=O)O	28247535	SZLPXEIPKKJLGV-REOHCLBHSA-N	161.165	-2.258	30	10	AAEE	
CC1(C=O)O[C@H](CO)[C@@H](CO)O1	59048991	KKEIETOXOZKUTJ-PHDIDXHHSA-N	176.168	-1.330	30	10	AAEE	
N#CCNC(=O)[C@H]1COCCN1	83873151	QLJZTPINDPAGRX-ZCFIWIBFSA-N	169.184	-1.385	30	10	AAEE	
NCC[C@@H](C(N)=O)C1=NOC(=O)C1	215285362	RMZAQAJGLLMEMT-SCSAIBSYSA-N	185.183	-1.260	30	10	AAEE	
CN(C)/N=C/c1cc(=O)[nH]c(=O)[nH]1	238294524	RNTNZRXHABOVCU-XBXARRHUSA-N	182.183	-1.041	30	10	AAEE	
C#C[C@@H](O)[C@@H](O)COC	238380766	DVTYHMJDYWTGFH-RITPCOANSA-N	130.143	-1.012	30	10	AAEE	
O=C[C@@H]1O[C@H](O)[C@@H]2OC(=O)O[C@H]12	306465153	NWCRGERZNFDIHU-RSJOWCBRSA-N	174.108	-1.194	30	10	AAEE	
C=C1C[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	307399567	XFDKPKMNPWFPCL-KVPKETBZSA-N	174.196	-1.363	30	10	AAEE	
NC[C-]1NC#CN1CC1=C=NSN1	642819114	SFQKTXVVUKKBTM-UHFFFAOYSA-N	194.243	-1.022	30	10	AAEE	
NCC#CC(=O)NCCOCCO	717478742	MGVQKQPMRMAKDS-UHFFFAOYSA-N	186.211	-1.926	30	10	AAEE	
C#C[C@H](CO)NC1=NC[C@@H](O)CN1	718130049	UEIQHBHUIZTVTP-ZCFIWIBFSA-N	183.211	-2.110	30	10	AAEE	
C=CC[C@H](N)C(=O)N1CC[C@H]1C(N)=O	757154444	YHBVSGGHZGKIGV-BQBZGAKWSA-N	197.238	-1.024	30	10	AAEE	
CCN1N[C]=C=C1C(=O)C1=C=NNN1	885205773	SBDWJVAVPCTRCM-UHFFFAOYSA-N	190.186	-1.228	30	10	AAEE	
C[C-]1NC#CN1C[C@@H](N)C(N)=O	885299174	VSQWIWXEYLANCC-ZCFIWIBFSA-N	167.192	-1.868	30	10	AAEE	
CN(O)C(=O)C1=C=S=C(CN)N1	885505473	VOJTWKMALCRBTR-UHFFFAOYSA-N	187.224	-1.456	30	10	AAEE	
CN1C#C/C(=C2\NC#C[C-](C=O)N2)N1	885520352	LRPCRECSYQOZLB-HJWRWDBZSA-N	187.182	-1.549	30	10	AAEE	
NC[C-]1NC#CN1C[C@H]1CCC(=O)N1	885686147	LQNWOWPXOWEGFH-SSDOTTSWSA-N	193.230	-1.463	30	10	AAEE	
COC1CN([C-]2N=C(CO)C#CN2)C1	885757359	LKHFPVNEMZYYSO-UHFFFAOYSA-N	194.214	-1.239	30	10	AAEE	
OC1CNC(=NC[C@@H]2CC[C@H]2O)NC1	1878008586	MZOUUFLWMNMHQQ-POYBYMJQSA-N	199.254	-1.333	30	10	AAEE	
C=C[C@@H](CO)NC(=O)[C@H](O)CN	1880598723	YWDOSLOECHVEMF-NTSWFWBYSA-N	174.200	-2.031	30	10	AAEE	
C=CCONC(=O)[C@H](O)CCN	1880979038	WWYHRCWMLBJMJR-ZCFIWIBFSA-N	174.200	-1.070	30	10	AAEE	
C#C[C@H](C)NC(=O)[C@@H](CN)CO	1881070412	ZMMZYXJGHLLZON-BQBZGAKWSA-N	170.212	-1.309	30	10	AAEE	
O=C(O)CN(O)C(=O)[C@H]1C=CCN1	1881826570	ILXAMUYQWRSVFC-RXMQYKEDSA-N	186.167	-1.183	30	10	AAEE	
C=C[C@H](N)C(=O)N1C[C@H](O)[C@H](O)C1	1882538031	FPXNWQAOELVXPR-LYFYHCNISA-N	186.211	-1.936	30	10	AAEE	
C#C[C@H](CO)NC[C@H]1CNCCO1	1883913588	QPEBWNROAMGXDP-RKDXNWHRSA-N	184.239	-1.442	30	10	AAEE	
N#CC[C@@H](O)CN[C@H]1CNC(=O)C1	1884123768	OMYPRISCMTURNJ-RNFRBKRXSA-N	183.211	-1.261	30	10	AAEE	
C#CCNC(=O)CN[C@H]1COC[C@@H]1N	1887694798	SWJIFTPBYSPWAA-YUMQZZPRSA-N	197.238	-1.949	30	10	AAEE	
C[C@H](N)C#CC(=O)N[C@H]1CCNC1=O	1889798491	BRERTFAVBMCXTK-BQBZGAKWSA-N	195.222	-1.658	30	10	AAEE	
C[C@@H](N)C#CC(=O)N(C)CCC(N)=O	1889799830	PRFJLMFSYHXVKZ-SSDOTTSWSA-N	197.238	-1.329	30	10	AAEE	
C#CC[C@@H](O)CNC(=O)C#C[C@H](C)N	1889817360	UTVUGFICQQYDQQ-DTWKUNHWSA-N	194.234	-1.163	30	10	AAEE	
C[C@@H](NC(=O)C#CC(C)(C)N)C(N)=O	1902197765	MVRSSPUZFKICDP-ZCFIWIBFSA-N	197.238	-1.283	30	10	AAEE	
C#CC1(O)CN(CCNC(C)=O)C1	1917128163	ZOXMPBQLUJUJBF-UHFFFAOYSA-N	182.223	-1.198	30	10	AAEE	
CN=C(NC)N1C[C@@H](O)C[C@@H]1CO	1921788174	RGIZQANTZYHXSJ-RQJHMYQMSA-N	187.243	-1.381	30	10	AAEE	
C#CC(=O)NCCn1cnnn1	1928860839	UWCMYNJFBNACKX-UHFFFAOYSA-N	165.156	-1.578	30	10	AAEE	
N#CCS(=O)(=O)NC[C@H]1C[C@@H]1N	1953593238	KFXQIVVLBMTPSO-RITPCOANSA-N	189.240	-1.223	30	10	AAEE	
C[C@H](C#N)C(=O)NC[C@@H](N)CO	1953753890	DFLJFWRLIFKVOG-PHDIDXHHSA-N	171.200	-1.418	30	10	AAEE	
CNC(=O)C1(NCC#CCO)CC1	1954430572	PLAZXCYBUVSKBW-UHFFFAOYSA-N	182.223	-1.150	30	10	AAEE	
CN=C(NC)N1C[C@@H](O)[C@@H]2COC[C@@H]21	1955237231	GRILYQHTPNYTEW-GJMOJQLCSA-N	199.254	-1.117	30	10	AAEE	
C[C@@H](O)[C@@H](N)[C@H](O)[C@@H](O)C=O	13524216	UEHGPSGGFKLPTD-JGWLITMVSA-N	163.173	-2.385	30	10	AAEE	
OC[C@H](O)C(O[C@@H]1CO1)O[C@@H]1CO1	26639753	JDTXKGPXLIPDQC-KVQBGUIXSA-N	192.167	-1.589	30	10	AAEE	
CSC[C@@H](O)[C@@H](O)[C@@H](O)C=O	33943509	ACWASDPGAVYCNI-JKUQZMGJSA-N	180.225	-1.369	30	10	AAEE	in-vitro
C#CC[C@@H](N)C(=O)NCC#N	128541244	ANCHRSPTNJAAIB-ZCFIWIBFSA-N	151.169	-1.023	30	10	AAEE	
OC[C@H]1O[C@H](S)[C@H](O)[C@@H]1O	141687706	NOECSFBDCSATNE-TXICZTDVSA-N	166.198	-1.645	30	10	AAEE	
CN/C(=N/N)NCCC[S@](C)=O	164776234	DIAUXYPNKNAPAK-GFCCVEGCSA-N	192.288	-1.206	30	10	AAEE	
NC[C@@H](O)c1nnc(C#CC(=O)O)o1	238552353	BWJIXOVYMSLHOQ-SCSAIBSYSA-N	197.150	-1.502	30	10	AAEE	
O=CC[C@@H](C=O)[C@@H](O)C=O	238722345	ILMBFXWSSDOPLB-WDSKDSINSA-N	144.126	-1.050	30	10	AAEE	
COC(=O)[C@@H]1CN(C)C[C@@H](C#N)N1	259616109	FJDWKTBIPFBNFM-RQJHMYQMSA-N	183.211	-1.045	30	10	AAEE	
C#CC(=O)N[C@@H]1COC[C@H]1O	306243822	AOCKSNIVGRIZOA-PHDIDXHHSA-N	155.153	-1.505	30	10	AAEE	
N/C(CN1CCOC[C@@H](O)C1)=N\O	306889166	SVNZVSBZSWZXQC-LURJTMIESA-N	189.215	-1.574	30	10	AAEE	
C#CC[C@@H](O)CNCCN	717894788	FZEOWEJEUSZXSK-SSDOTTSWSA-N	142.202	-1.081	30	10	AAEE	
O[C@@H]1CN=C(NC[C]2NC#CN2)NC1	885213295	QAACAEGJGXXJSV-UHFFFAOYSA-N	194.218	-2.503	30	10	AAEE	
O=C(NC[C-]1C#CON1)[C@H]1CCN1	885389204	FDXYMDROZSVJOO-SSDOTTSWSA-N	180.187	-1.508	30	10	AAEE	
C[C@@H](N)[C-]1N/C(=C2/C#CC#CN2)NO1	885558518	POZZZAGEELGXDL-UCTBAKFRSA-N	189.198	-1.316	30	10	AAEE	
CN1C#CN[C-](N2CC(CN)C2)C1=O	885687618	UHWQLSKOGDLOSF-UHFFFAOYSA-N	193.230	-1.654	30	10	AAEE	
O=C(CN1C#CNN1)N1CCNCC1	885767765	QZOMRCCWHXRUEZ-UHFFFAOYSA-N	195.226	-2.339	30	10	AAEE	
N#C[C@H]1C[C@H]1C(=O)NC[C@@H](O)CO	1186982084	LVKQKRZQDAJLRM-FSDSQADBSA-N	184.195	-1.385	30	10	AAEE	
C[C@H](CN)OCC(=O)NCC#N	1880637424	OHCMMVAQCLYVSK-ZCFIWIBFSA-N	171.200	-1.010	30	10	AAEE	
NC[C@]1(CC#CCO)COC[C@@H]1O	1882760335	HEODXSSHAZHDRC-DTWKUNHWSA-N	185.223	-1.292	30	10	AAEE	
C=CC1(O)CN([C@H]2COC[C@H]2O)C1	1883356954	LVSDEGZFQZRCKS-JGVFFNPUSA-N	185.223	-1.021	30	10	AAEE	
C#C[C@H](N)COc1nc(=N)n(C)[nH]1	1892875325	VKVAMODTZIOXFQ-YFKPBYRVSA-N	181.199	-1.433	30	10	AAEE	
C#CC[C@@H](O)CNC(=O)[C@H]1CCNO1	1932862151	GFZBWDYPKFDNEE-HTQZYQBOSA-N	198.222	-1.220	30	10	AAEE	
CN1CCN(CC#CCO)C[C@H]1CN	1934384945	GZPHJIWIBLCOIM-SNVBAGLBSA-N	197.282	-1.443	30	10	AAEE	
CN(O)C(=O)[C@@H](F)C1(O)CNC1	1953704265	YUMDYPQADKJJAZ-SCSAIBSYSA-N	178.163	-1.494	30	10	AAEE	
CCC#CCN1CC(N)(C(N)=O)C1	1954175435	FIMYGZULDVBBIT-UHFFFAOYSA-N	181.239	-1.102	30	10	AAEE	
C[C@H](C=O)N1C[C@@H]2C[C@H]1[C@H](O)[C@@H]2O	1954502157	JLPJVHVOVILYFK-NXRLNHOXSA-N	185.223	-1.000	30	10	AAEE	
C#CC(=O)N1C[C@@H](O)[C@@H](CC(=O)O)C1	1957229369	HFXNHEUDJZTDSI-NKWVEPMBSA-N	197.190	-1.086	30	10	AAEE	
COCC#C[C@H](O)[C@@H](N)C1COC1	2209264742	JJXZRPSBWULDIE-IUCAKERBSA-N	185.223	-1.029	30	10	AAEE	
C[C@@](O)(C=O)[C@@]1(C(=O)O)C=CCN1	2209318390	RANHNSCSFHYPEY-SFYZADRCSA-N	185.179	-1.081	30	10	AAEE	
C#CCN(OC)C(=O)[C@H](N)[C@H](C)O	2241803478	PNCKDLMLLFEXSE-NKWVEPMBSA-N	186.211	-1.282	30	10	AAEE	
COC(=O)[C@@]12C=C[C@H](O)[C@H](O)[C@@H]1O2	34290537	QPJZFOQJZBLXNX-VUBPFVNUSA-N	186.163	-1.411	30	10	AAEE	
C[C@H](O)[C@]12O[C@H]1OC(CO)=CC2=O	38672118	ZXCJKDVKXCEBEI-MNWLTOSCSA-N	186.163	-1.062	30	10	AAEE	endogenous,in-man
N#C[C@@H]1C[S@@](=O)C[C@H](C(=O)O)N1	76632895	OCAGQKYUQPJLEW-LLORDRAXSA-N	188.208	-1.316	30	10	AAEE	
CN/C(=N/N)[C@@H]1CCS(=O)(=O)C1	82999266	ONPBQWCKWDJDAR-RXMQYKEDSA-N	191.256	-1.087	30	10	AAEE	
N#CCS(=O)(=O)N[C@H]1C[C@H]1N	83920786	GENDAHWSKSIDMA-UHNVWZDZSA-N	175.213	-1.471	30	10	AAEE	
O=C[C@H]1C(=O)C(=O)N[C@@H]1O	100208878	DMIZUUWHIADKDK-ZAFYKAAXSA-N	143.098	-2.181	30	10	AAEE	
CNN/N=C1/N=CN=C1C(N)=O	100385829	KNZAVOVKKCNCEG-BJMVGYQFSA-N	168.160	-2.008	30	10	AAEE	
N#C[C@H](N)C(N)(C#N)C#N	104585646	NYTBCLNVTDOUKF-BYPYZUCNSA-N	135.130	-1.418	30	10	AAEE	
C#CCNC(=O)[C@H]1CNC(=O)C1	110357943	OKAPKGKXWKDNRV-ZCFIWIBFSA-N	166.180	-1.128	30	10	AAEE	
NC(=O)[C@H]1COCCN1CC=O	129836729	OABNDCBFVPACSL-ZCFIWIBFSA-N	172.184	-1.629	30	10	AAEE	
CN/C(=N/N)NCCC(=O)N(C)C	164677421	APLVEBQYCZEHNV-UHFFFAOYSA-N	187.247	-1.497	30	10	AAEE	
C[C@H]1O[C@@H]1NCCNCCN	198732744	HSYGZNZCRBMEPH-RQJHMYQMSA-N	159.233	-1.131	30	10	AAEE	
C=C(CNC[C@](C)(O)CO)C(=O)O	235405898	LHUIIWSVQRRDQU-QMMMGPOBSA-N	189.211	-1.040	30	10	AAEE	
CC1=C(O)[C@H](O)[C@@H](O)[C@@H](O)C1=O	238213412	KUMBPQQUJPNQLZ-LYFYHCNISA-N	174.152	-1.516	30	10	AAEE	
N[C@H]1C(=O)N(O)[C@H]1C(=O)O	238673322	DCEWMTXZJAXKSY-JCYAYHJZSA-N	146.102	-2.002	30	10	AAEE	
OC[C@H](O)[C@H](O)[C@H](O)C=NO	263604208	OKDOWAAKOUUJPX-MROZADKFSA-N	165.145	-2.479	30	10	AAEE	
C/N=C(\NC)NCC(N)=O	306871204	WRYDAHMHPQWKIB-UHFFFAOYSA-N	144.178	-1.734	30	10	AAEE	
O[C@H]1[C@@H](CS)C[C@@H](O)[C@H](O)[C@@H]1O	307640041	GIWVLRIILYPHLI-ULQPCXBYSA-N	194.252	-1.620	30	10	AAEE	
C#CCONC(=S)NCC(N)=O	308089891	SAGRMSCRSWJYPO-UHFFFAOYSA-N	187.224	-1.499	30	10	AAEE	
CN1C#C[C-]([C@@H](O)CC2CNC2)N1	642860447	ZQGGDIBXGAUBKI-VIFPVBQESA-N	180.231	-1.100	30	10	AAEE	
C=C1CN(C(=O)CNC(=O)CN)C1	689034215	UVXBYBBQPRIAOB-UHFFFAOYSA-N	183.211	-1.540	30	10	AAEE	
C#CC1(O)CCN(C(=O)CON)CC1	708691768	GTBWBBFAJJXFBL-UHFFFAOYSA-N	198.222	-1.137	30	10	AAEE	
N#CC1[C@H](O)CNC[C@H]1O	710028671	RPKWDDLXSCAETB-PHDIDXHHSA-N	142.158	-1.549	30	10	AAEE	
Cn1ccnc1CNC(=O)C#CCN	717515997	RKLDKESBRQGWOK-UHFFFAOYSA-N	192.222	-1.002	30	10	AAEE	
C#CC[C@@H](CO)NC(=O)CON	717793277	GADQPDLVCLQUOW-LURJTMIESA-N	172.184	-1.623	30	10	AAEE	
C[C@H]1C[C@H](NC[C]2NC#CN2)CN1	885199391	CJJHPUXRZBNMHW-YUMQZZPRSA-N	179.247	-1.073	30	10	AAEE	
NCC[C-]1N/C(=C2/C#CC#CN2)NO1	885558072	JKMRHSVWMIPXCW-VQHVLOKHSA-N	189.198	-1.314	30	10	AAEE	
C#CC(=O)N[C@H]1C[C@H](C(N)=O)C1	1120077316	AZGITEUMOCJLLP-IZLXSQMJSA-N	166.180	-1.000	30	10	AAEE	
C#CCONC(=O)CCC(N)=O	1332243568	AEDDJSOXXRYZRI-UHFFFAOYSA-N	170.168	-1.067	30	10	AAEE	
C#CC(=O)N(C)[C@@H](COC)C(N)=O	1352029121	LFNMUNYHAQQIJQ-LURJTMIESA-N	184.195	-1.422	30	10	AAEE	
C#CCCNC(CN)CN	1880096060	VAVKAGCRVZWAAV-UHFFFAOYSA-N	141.218	-1.115	30	10	AAEE	
CN(C)CC#CCNS(=O)(=O)O	1880757853	CCAISJZKDZEYDL-UHFFFAOYSA-N	192.240	-1.056	30	10	AAEE	
C#C[C@@H](N)COCc1nnn(C)n1	1881942198	PGXUIEFNILLXNM-ZCFIWIBFSA-N	181.199	-1.313	30	10	AAEE	
CC#CC(=O)N1CCC1(CO)CO	1883348709	CPRXZLZRDAKJSD-UHFFFAOYSA-N	183.207	-1.035	30	10	AAEE	
C#CCOCC(=O)N[C@H]1COC[C@H]1O	1887043534	OSBPDGVKLJOWNP-JGVFFNPUSA-N	199.206	-1.488	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@]12C[C@H](CN1)C2	1889293994	OEQQGCLVGMOLPD-OYNCUSHFSA-N	194.234	-1.151	30	10	AAEE	
C[C@](CN)(NOCC#N)C(=O)O	1893179341	YWSDVZNOAMFSLR-ZCFIWIBFSA-N	173.172	-1.167	30	10	AAEE	
C#C[C@@H]([C@@H](CN)OC)N1CCNCC1	1893538171	VBVAONCZRXPQHF-VHSXEESVSA-N	197.282	-1.133	30	10	AAEE	
CN(CC(=O)NCC#N)CC1CNC1	1914294591	JYANQVKSPVDKEG-UHFFFAOYSA-N	196.254	-1.223	30	10	AAEE	
CC#CC(=O)[C@@]1(O)COC[C@H]1N	1930138272	OWEGIPLZCUPUMB-HTRCEHHLSA-N	169.180	-1.333	30	10	AAEE	
C#CCNCC(=O)N[C@H]1CC[C@@H]1O	1954548015	SRXPQYSKLPHSCI-YUMQZZPRSA-N	182.223	-1.151	30	10	AAEE	
Cn1cn[nH]c1=NCC#CCN	2209063081	PHGYJDDNNNOMOH-UHFFFAOYSA-N	165.200	-1.389	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@H](C)CO)C1	2241229490	MVHNAECHHOLHCD-SSDOTTSWSA-N	183.207	-1.179	30	10	AAEE	
C#CC[C@H](N)C(=O)N[C@@H]1COC(=O)C1	2242586697	HCQDNMMROMOKMD-BQBZGAKWSA-N	196.206	-1.231	30	10	AAEE	
N[C@@H](C=O)CC(=O)O	6360527	CGJJPOYORMGCGE-GSVOUGTGSA-N	117.104	-1.013	30	10	AAEE	
C[C@](O)(CO)CNCC/C(N)=N/O	85255365	FYGBIKRZMMIXIF-SSDOTTSWSA-N	191.231	-1.544	30	10	AAEE	
C#CCNCC(=O)N=c1[nH]cc[nH]1	86157336	FILJNFJTQSAJAQ-UHFFFAOYSA-N	178.195	-1.007	30	10	AAEE	
O[C@H]1[C@H]2CO[C@H](O2)[C@H]2O[C@H]12	142109545	RXDFVNWKKAAOSK-FDROIEKHSA-N	144.126	-1.130	30	10	AAEE	
COC[C@@H]1O[C@H](O)[C@@H](N)[C@@H]1C=O	238334167	KIKCCKOSZOSCRN-BWBBJGPYSA-N	175.184	-1.508	30	10	AAEE	
CO[C@](O)(C=O)[C@H](O)[C@@H](O)CO	238412349	LBZJMFVJDQAINE-KVQBGUIXSA-N	180.156	-2.766	30	10	AAEE	
C=C[C@@H](NOCC(N)=O)C(=O)O	301043878	LXYHHNZEWUSDMT-SCSAIBSYSA-N	174.156	-1.368	30	10	AAEE	
NC(N)=NC[C@H]1CNC(=O)O1	306487144	TUCJAUFMOKXSKE-VKHMYHEASA-N	158.161	-1.632	30	10	AAEE	
O=C[C@@]1(CO)OCO[C@@H](CO)[C@H]1O	307116947	GJDCMXOMPXWTNK-XVMARJQXSA-N	192.167	-2.358	30	10	AAEE	
O=C[C@@H]1N[C@@H]2CNN[C@@H]2S1	307142353	JLXSTFFUYJBNFI-UOWFLXDJSA-N	159.214	-1.350	30	10	AAEE	
C=C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	307218110	NBZOJTKGDHDQAS-ZFYZTMLRSA-N	176.168	-2.028	30	10	AAEE	
C/N=C(/NC)NCC(C)(CO)CO	393879224	LAYHMPSBIKJQOH-UHFFFAOYSA-N	189.259	-1.228	30	10	AAEE	
C#CCNC[C@@H](O)Cc1ncnn1C	702401172	HMKBMBQKHPNCTL-QMMMGPOBSA-N	194.238	-1.059	30	10	AAEE	
C[C@@H](CCO)NC(=O)C#CCN	717449663	RWRWIAAQCIPONO-ZETCQYMHSA-N	170.212	-1.164	30	10	AAEE	
CC[C@@H](N)C(=O)NCC#CC(=O)O	717471667	HWKNRMBHLLTQKZ-ZCFIWIBFSA-N	184.195	-1.072	30	10	AAEE	
COCC1(O)CN(C(=O)C#CCN)C1	717556104	MZOUSLPVGAUSAG-UHFFFAOYSA-N	198.222	-1.832	30	10	AAEE	
C#C[C@@H](CO)NC[C@H](O)CN(C)C	718173300	QOGOOZWDUYJRKL-IUCAKERBSA-N	186.255	-1.507	30	10	AAEE	
C#C[C@H](CO)NC1=NCCN1	718189302	GSFVGKMYGVBVQL-ZCFIWIBFSA-N	153.185	-1.471	30	10	AAEE	
C#C[C@@H](CO)NC(=O)C12CC(CN1)C2	718204207	OEQQGCLVGMOLPD-ZCUBBSJVSA-N	194.234	-1.151	30	10	AAEE	
C#CCO/N=C/C1=C=[N+](C)NN1	885273687	MAEGZCLXHSWWGG-VMPITWQZSA-N	165.176	-1.159	30	10	AAEE	
NC1=C=C(O)/C(=C2/NNC(=O)N2)C#C1	885589590	QDPVNBXPSOCTOZ-FNORWQNLSA-N	190.162	-1.084	30	10	AAEE	
N#CCN(C(=O)C(N)=O)C1CC1	1330218925	AQKHLZQEGJPLDO-UHFFFAOYSA-N	167.168	-1.014	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H]1CNC(=O)C1	1882535399	ZIKUGVQTBKQYQM-PHDIDXHHSA-N	183.211	-1.496	30	10	AAEE	
C=C[C@@H](N)C(=O)NCc1nn[nH]n1	1882536070	GRQNJVMFGZIFJL-SCSAIBSYSA-N	182.187	-1.671	30	10	AAEE	
C#CCNC(=O)CNCC1COC1	1882884553	LNPVZZLYHKGGMU-UHFFFAOYSA-N	182.223	-1.028	30	10	AAEE	
N#CC[C@@H](O)CN1CCN(N)C1=O	1884112158	OKEBSDXOVLQEPV-ZCFIWIBFSA-N	184.199	-1.128	30	10	AAEE	
C#CCNC(=O)CN[C@@H](C)C(=N)NO	1887692584	ARGPQGKFVLSENS-LURJTMIESA-N	198.226	-1.330	30	10	AAEE	
C[C@H](C#CC(=O)O)NC(=O)CNO	1889749497	CFIHTWMIWRCMFB-RXMQYKEDSA-N	186.167	-1.442	30	10	AAEE	
C[C@H](N)C#CC(=O)NCc1nc[nH]n1	1889816637	MFLQKFDWLGRLLK-LURJTMIESA-N	193.210	-1.229	30	10	AAEE	
OCC#CCN1C[C@@H](CO)[C@@H](CO)C1	1934388758	GKIKQOTZAAPXPP-AOOOYVTPSA-N	199.250	-1.485	30	10	AAEE	
C#CC1(O)CN([C@@H]2CN(C)C[C@H]2O)C1	1935077809	QFRXSBNOTZFYTG-RKDXNWHRSA-N	196.250	-1.659	30	10	AAEE	
C#CCN(C)C(=O)CC1(O)CNC1	1953846986	WFYIBJXEJCIMML-UHFFFAOYSA-N	182.223	-1.198	30	10	AAEE	
CC#CCOC(=O)[C@@H]1CC(=O)NN1	1954173481	KZYVRZSEVOYNLX-LURJTMIESA-N	182.179	-1.054	30	10	AAEE	
C#CC1(CN=c2nnc(=N)[nH][nH]2)CC1	2209555668	IHGJQWVMEMCCCR-UHFFFAOYSA-N	190.210	-1.074	30	10	AAEE	
C#CC[C@@H]1CC(=O)N(CC(N)=O)C1=O	2242122060	LQWJHUWMMCFBRS-ZCFIWIBFSA-N	194.190	-1.130	30	10	AAEE	
C=CCO[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	34329250	SQPCRAFFYUVIQE-WCTZXXKLSA-N	190.195	-1.372	30	10	AAEE	
CNS(=O)(=O)CC(=O)/C=C(/C)N	59172777	XHMQWYTYNQYUMV-HYXAFXHYSA-N	192.240	-1.033	30	10	AAEE	
NC(=O)/N=C1/NCC(=O)N1	59378312	UMVSLYBOVQZEAS-UHFFFAOYSA-N	142.118	-1.860	30	10	AAEE	
CC[C@H](N[C@@H](C)C(N)=O)/C(N)=N/O	70605628	FPGPELOQVRXLAN-WHFBIAKZSA-N	188.231	-1.025	30	10	AAEE	
N/N=C(/N)NCCC(=O)NC1CC1	86276219	JPFQPIZKZFFWJM-UHFFFAOYSA-N	185.231	-1.567	30	10	AAEE	
N#CCS(=O)(=O)N1CC[C@H](N)C1	91416380	HSANWPIHSAVQCW-LURJTMIESA-N	189.240	-1.127	30	10	AAEE	
O=C[C@H]1CN1CC(=O)O	95922249	IQQNHXNYYWCEEW-NJXYFUOMSA-N	129.115	-1.046	30	10	AAEE	
C=CC[C@H](N)C(=O)NC(CO)CO	128917532	QFZKMTWSTYYQFC-ZETCQYMHSA-N	188.227	-1.641	30	10	AAEE	
C/C=N/N[C@H]1NNCC(=O)N1	211688780	BXIGEYBWENAXOM-KDXUVAGDSA-N	157.177	-1.911	30	10	AAEE	
CSCC/N=C(\N)N=C(N)N	216046710	BARBMNHEFBTKBW-UHFFFAOYSA-N	175.261	-1.063	30	10	AAEE	
N[C@@H](CCS)C(=O)NCC(=O)O	231500543	WKUCPJWWJVSUIV-BYPYZUCNSA-N	192.240	-1.166	30	10	AAEE	
CN/N=C/c1c[nH]c(=O)[nH]c1=O	238316004	QAXFWVKAKYKPFH-YCRREMRBSA-N	168.156	-1.384	30	10	AAEE	
N#C[C@@H](N)CN1C(=O)CSCC1=O	261023143	DLDUEWVCNZWXFR-RXMQYKEDSA-N	199.235	-1.061	30	10	AAEE	
CC#CC(=O)N[C@H]1COC[C@@H]1O	306752705	IRSWSJIWYSRRQV-BQBZGAKWSA-N	169.180	-1.114	30	10	AAEE	
C=C1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	306769495	AIYOOBQDHHRCGH-UUGMBHAOSA-N	176.168	-2.639	30	10	AAEE	
Cn1nnc(C#CCCO)n1	306848622	MTBWNFSIBLWVNG-UHFFFAOYSA-N	152.157	-1.056	30	10	AAEE	
CNC(=O)C[C@H](C)N/C(=N/N)NC	307160532	WITQEDQYOMCIEK-YFKPBYRVSA-N	187.247	-1.450	30	10	AAEE	
NC(=O)CNN=C1COCCOC1	307301675	XXWFSEBBNCBXOY-UHFFFAOYSA-N	187.199	-1.536	30	10	AAEE	
C#CCONC[C@@H](O)CC(=O)O	307992227	UGTXCJXXEWPSKU-LURJTMIESA-N	173.168	-1.024	30	10	AAEE	
Cn1[nH]nnc1=NC[C]1C#CNN1	642846643	GZQUFJIFPKGAPH-UHFFFAOYSA-N	178.179	-2.355	30	10	AAEE	
C[C@H](C=O)N1C[C@@H](O)[C@@H](CO)C1	698662408	AXOCYOPWVGXLHT-BWZBUEFSSA-N	173.212	-1.141	30	10	AAEE	
N#CCNC(=O)CN1C(=O)CNC1=O	701329921	MIZJHQAVJVXIAY-UHFFFAOYSA-N	196.166	-1.822	30	10	AAEE	
C#CCNC[C@@H](O)Cc1cnn(C)n1	702399854	BWUOBUOVCFHJIP-VIFPVBQESA-N	194.238	-1.059	30	10	AAEE	
C#CCONC(=O)C[C@@H](O)CN	705648718	PJMCYSZDEXUOGX-ZCFIWIBFSA-N	172.184	-1.623	30	10	AAEE	
NCC#CC(=O)N1CCOC[C@@H]1CO	717426846	HIDYNJPYQSJWMC-QMMMGPOBSA-N	198.222	-1.832	30	10	AAEE	
C#C[C@H](CO)NC[C@H]1COCCO1	718114245	KCWHQBNWVDZXPN-BDAKNGLRSA-N	185.223	-1.015	30	10	AAEE	
OC[C@H]1C[C@H](O)CN1C[C]1C#CNN1	885217063	SRRGVVOISVDLPJ-BDAKNGLRSA-N	196.230	-1.985	30	10	AAEE	
N=C1C#C[C-](N2CC[C@@H](CO)C2)NN1	885684615	PNVWIBPICZUDGG-SSDOTTSWSA-N	193.230	-1.121	30	10	AAEE	
C=C[C@@H](NC(=O)CNC)C(=O)O	1880952682	XEBAACZJEMEAOL-RXMQYKEDSA-N	172.184	-1.039	30	10	AAEE	
C=C[C@H](N)[C@H](O)c1nnn(C)n1	1880953125	MQTBUODOHJIOKZ-WHFBIAKZSA-N	169.188	-1.243	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H]1C=CCN1	1881827370	QCVWTMVORVEGGZ-SFYZADRCSA-N	180.207	-1.375	30	10	AAEE	
C=C(CN)CN1CC[C@H](O)[C@@H](O)C1	1882908493	YIVBNCSBZIRIQL-IUCAKERBSA-N	186.255	-1.071	30	10	AAEE	
C#CCONC(=O)C1=C[C@@H](O)[C@@H](N)C1	1887269244	OCVNWEFMSVAOAT-JGVFFNPUSA-N	196.206	-1.314	30	10	AAEE	
Cn1ncc(C(=O)[C@@H](O)C=O)n1	1929145536	POLBBDQLVNCCKF-YFKPBYRVSA-N	169.140	-1.442	30	10	AAEE	
C=C[C@H](CO)N[C@@H]1COC[C@@H]1N	1930133522	FWGAMBUWOXSWIF-GJMOJQLCSA-N	172.228	-1.151	30	10	AAEE	
CO[C@@H](C)[C@@H](N)C(=O)NOCC#N	1930368516	UQFIJXYNJZGXBU-NTSWFWBYSA-N	187.199	-1.080	30	10	AAEE	
C#CC[C@H](CO)NC(=O)C(=O)OC	1935208324	JFPODPCNNIVILS-ZCFIWIBFSA-N	185.179	-1.340	30	10	AAEE	
N#CC1CN(C(=O)c2nn[nH]n2)C1	1954791657	AEZQSYPDQAIVPZ-UHFFFAOYSA-N	178.155	-1.205	30	10	AAEE	
C=CCN(OC)C(=O)[C@@H](O)CN	2241801311	CMXVNNQPNIOMCB-LURJTMIESA-N	174.200	-1.118	30	10	AAEE	
C=C(CN)CN1CC[C@@H]1[C@H](O)CO	2241811251	NHXYLGZFKASKIY-RKDXNWHRSA-N	186.255	-1.071	30	10	AAEE	
C[C@@H](N)C#CC(=O)NCCN	2297009227	DFUOCYCBTRKGGZ-ZCFIWIBFSA-N	155.201	-1.588	30	10	AAEE	
Cn1nc([S@](=O)ON)sc1=N	5423975	PZNIYWXXQJIZFQ-NSHDSACASA-N	194.241	-1.126	30	10	AAEE	
NC(N)=NCCC[C@H](N)CC(=O)O	6753339	VNWXCGKMEWXYBP-YFKPBYRVSA-N	188.231	-1.158	30	10	AAEE	in-vitro
C[C@@H](N)CNS(=O)(=O)CC#N	83921715	CSRCSHZGQOSGKJ-RXMQYKEDSA-N	177.229	-1.223	30	10	AAEE	
Cn1cnn(CC=O)c1=O	128379249	ICOWDNQKBOXNSC-UHFFFAOYSA-N	141.130	-1.219	30	10	AAEE	
C#CC[C@@H](N)C(=O)NCc1nnn[nH]1	128634780	NBFQSIMPCMABJP-RXMQYKEDSA-N	194.198	-1.834	30	10	AAEE	
NC(N)=NC[C@@H]1N=C(N)NC1=O	166661243	UBLLSONJMHBMEH-REOHCLBHSA-N	170.176	-2.927	30	10	AAEE	
C=C[C@@H](O)[C@H](CO)OS(C)(=O)=O	213654605	OTZVMPQBRSODDM-RITPCOANSA-N	196.224	-1.130	30	10	AAEE	
COC(=O)C#CC(=O)CO	218682559	YOJQWCSACANHFE-UHFFFAOYSA-N	142.110	-1.276	30	10	AAEE	
C[C@](C#N)(CO)NN[C@](C)(C#N)CO	238480827	DZQHXNRPPPKNIH-OCAPTIKFSA-N	198.226	-1.370	30	10	AAEE	
C=C[C@H](O)[C@H](O)[C@@H](N)CC(=O)O	238639618	XRNFINGFSMYNHO-KZLJYQGOSA-N	175.184	-1.304	30	10	AAEE	
[N-]=[N+]=NC[C@@](O)(CO)[C@@H](O)C=O	238689427	LVNGRRGKSMXGHD-CRCLSJGQSA-N	175.144	-1.420	30	10	AAEE	
N/N=C(\N)NCc1cocn1	307492151	HFSTWUDIFGNPBD-UHFFFAOYSA-N	155.161	-1.047	30	10	AAEE	
C#CC(=O)N(CCO)CC(=O)O	387096163	SQZOOHDNYRAXGR-UHFFFAOYSA-N	171.152	-1.475	30	10	AAEE	
C#CCN1NN=C=C1N	642840488	IGVRVSCFYAFGLG-UHFFFAOYSA-N	122.131	-1.175	30	10	AAEE	
C#CC[C@@H](N)[C@@H](O)c1nnnn1C	695869161	BPFHQAXOFADHDA-PHDIDXHHSA-N	181.199	-1.406	30	10	AAEE	
C#CCOC(=O)[C@H](O)CCN	706848919	CTDUPCXYZGBPJQ-ZCFIWIBFSA-N	157.169	-1.128	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H]1C[C@H](O)CN1	718149882	IZIVOIVOXDVFPG-CSMHCCOUSA-N	198.222	-2.181	30	10	AAEE	
C#C[C@H](CO)N[C@@H]1CNOC1	718201572	MQVWBDQBJISOAA-RNFRBKRXSA-N	156.185	-1.527	30	10	AAEE	
O=C(NC[C]1NC#CN1)[C@H]1CCCO1	885213105	LSWBEWGKJOMXIX-SSDOTTSWSA-N	194.214	-1.118	30	10	AAEE	
OC[C@H]1C[C@H](O)CN1C[C]1NC#CN1	885216999	GVHITTBMVYBTEW-SFYZADRCSA-N	196.230	-1.985	30	10	AAEE	
CO[C-]1C#CC(N)=C(N2NC#CN2)N1	885573161	PEPJETGKAWIZSV-UHFFFAOYSA-N	190.186	-1.900	30	10	AAEE	
C#CCNC(=O)CN1C#CN(C)[C-]1O	885614349	HXPGNSFSDDQUAA-UHFFFAOYSA-N	192.198	-1.279	30	10	AAEE	
N[C@H]1CCCN(C(=O)[C-]2C#CON2)C1	885754323	VQTURNGBCNYSBC-ZETCQYMHSA-N	194.214	-1.036	30	10	AAEE	
O=C(O)[C@H]1CCN1C(=O)[C-]1C#CON1	885799400	DZDFUXPLTPBBPA-ZCFIWIBFSA-N	195.154	-1.300	30	10	AAEE	
C#CC[C@@H](CO)N1CNNC1=O	952959616	JZYHFVLGTDBFKP-LURJTMIESA-N	169.184	-1.142	30	10	AAEE	
C#CC[C@H](CO)N1CNNC1=O	952959617	JZYHFVLGTDBFKP-ZCFIWIBFSA-N	169.184	-1.142	30	10	AAEE	
C#CC1(O)CCN(C(=O)CO)CC1	1332226552	UQBZWSUPIINPDN-UHFFFAOYSA-N	183.207	-1.035	30	10	AAEE	
C[C@@]1(O)CCN(CC#CCO)C[C@@H]1O	1877551175	MZIJODWDUGOLIJ-VHSXEESVSA-N	199.250	-1.200	30	10	AAEE	
C#CCC(=O)N[C@@H](CN)CO	1880285714	QCBNLFPYWAZHQG-LURJTMIESA-N	156.185	-1.555	30	10	AAEE	
C#C[C@@H](C)NC(=O)[C@@H](N)CO	1880373253	ITDPQRDILQPHKY-RITPCOANSA-N	156.185	-1.556	30	10	AAEE	
N#CCONC(=O)C1(F)CNC1	1880754821	JMAHLWUFNTVARC-UHFFFAOYSA-N	173.147	-1.131	30	10	AAEE	
C=C[C@H](N)C(=O)NCCC(N)=O	1880958009	DRWAODDGCAGMHG-YFKPBYRVSA-N	171.200	-1.509	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@@H]1CONC1=O	1882534422	MTHVBBSTRLZDPW-RFZPGFLSSA-N	185.183	-1.954	30	10	AAEE	
N#CC[C@@H](O)CO[C@H](CN)C(=O)O	1884117895	JQTLKCUKVGGUPX-PHDIDXHHSA-N	188.183	-1.311	30	10	AAEE	
C#CCNCCOCC(=O)NCC#N	1884834847	NZUVQJYJFJICPY-UHFFFAOYSA-N	195.222	-1.134	30	10	AAEE	
O=C(NCC#CCO)[C@@H]1CC12CNC2	1914724312	PWEKWONRFBVDRO-QMMMGPOBSA-N	194.234	-1.292	30	10	AAEE	
CCN(O)C(=O)[C@@](C)(O)CN	1923540411	OIAUEUYUPANJEY-LURJTMIESA-N	162.189	-1.066	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@H]2C[C@H]2N)C1	1954281264	WPJDOUGSIYKFBX-NKWVEPMBSA-N	180.207	-1.460	30	10	AAEE	
C#CCN(CCO)C(=O)N1CC(N)C1	1955682493	KTIKPHFLPRGSNK-UHFFFAOYSA-N	197.238	-1.323	30	10	AAEE	
COCC#C[C@H](O)[C@H]1COC[C@@H]1N	2209263991	GBNKDMOUXFLXOX-CIUDSAMLSA-N	185.223	-1.029	30	10	AAEE	
C#CC(CO)(CO)NC(=O)C(=O)O	2242275700	ZENCJRPXZZWLJN-UHFFFAOYSA-N	187.151	-2.456	30	10	AAEE	
NCC/N=C(\O)c1cc(=O)[nH]c(=O)[nH]1	37902478	BJVTZZIYFRFPKQ-UHFFFAOYSA-N	198.182	-1.674	30	10	AAEE	
O=CC(=O)/C=C/[C@H](O)CO	114770452	YSSNFXZGTOLNNX-IPWVHJGXSA-N	144.126	-1.336	30	10	AAEE	
CC(=O)[C@@H](O)[C@H](O)[C@@H](O)C=O	220596428	MKKWPESNDMZCAX-KVQBGUIXSA-N	162.141	-2.143	30	10	AAEE	
Cn1cncc1C(=O)NC/C(N)=N/O	236074383	RJPYVGLGWTXBLQ-UHFFFAOYSA-N	197.198	-1.104	30	10	AAEE	
O[C@H]1[C@@H](CS)C[C@@H](O)[C@@H](O)[C@H]1O	307640044	GIWVLRIILYPHLI-ZFYZTMLRSA-N	194.252	-1.620	30	10	AAEE	
N=C1NC=C2C(=O)CN=C2N1CCN	526147923	VFEGMJHAXHTQKJ-UHFFFAOYSA-N	193.210	-1.350	30	10	AAEE	
C[C@@H](O)/C=[N+](/[O-])CCO	687756788	ZQPGPDFLDINGDX-YWSOBTQUSA-N	133.147	-1.059	30	10	AAEE	
C=C[C@H](CO)NC(=O)Cn1ccnn1	717551681	HNUKEOOYPHXFCP-SSDOTTSWSA-N	196.210	-1.059	30	10	AAEE	
O=C1NC(=NC[C@H]2CCCN2)NC1=O	722120761	SKHXBESAXINPTD-RXMQYKEDSA-N	196.210	-1.660	30	10	AAEE	
CN(C[C]1C#CNN1)[C@H]1CCNC1	885199520	LZJOPPALOCOQAW-VIFPVBQESA-N	179.247	-1.119	30	10	AAEE	
C[C@H](O)C1=C=[N+](C[C]2NC#CN2)NN1	885209569	URNCDOUMQIVZCG-LURJTMIESA-N	193.210	-2.443	30	10	AAEE	
C[C-]1C#CNN=C1N[C@@H](C)C(N)=O	885376842	BWDWOQQITLBOET-LURJTMIESA-N	179.203	-1.078	30	10	AAEE	
CN1C#C[C-](C[C@@H](O)C2CNC2)N1	885392155	FBWYKOITWJSEGC-SECBINFHSA-N	180.231	-1.100	30	10	AAEE	
NCC1CN([C@H]2CCN3C#CN[C-]23)C1	885604088	KIUSWQNBAUNQJY-VIFPVBQESA-N	191.258	-1.038	30	10	AAEE	
N[C@@H]1COC[C@@H]1CC(=O)NO	1880336782	XUNXTYFXFKIERZ-CRCLSJGQSA-N	160.173	-1.144	30	10	AAEE	
C=C[C@@H](N)C(=O)N(CC)CC(N)=O	1882533862	FMKIAQMTAXWRPT-ZCFIWIBFSA-N	185.227	-1.167	30	10	AAEE	
C=C[C@H](N)C(=O)NCc1nn[nH]n1	1882536069	GRQNJVMFGZIFJL-BYPYZUCNSA-N	182.187	-1.671	30	10	AAEE	
C#CCN1CC([C@@H](O)CO)C1	1887274182	UVDJOYRVRRRAOD-QMMMGPOBSA-N	155.197	-1.095	30	10	AAEE	
C#CCNC(=O)CN[C@H]1COC[C@H]1N	1887694797	SWJIFTPBYSPWAA-SFYZADRCSA-N	197.238	-1.949	30	10	AAEE	
CN=c1[nH]c(C#C[C@@H](C)N)nc(=N)[nH]1	1889750124	KETZEPJDBVBYCW-RXMQYKEDSA-N	192.226	-1.554	30	10	AAEE	
O=C(Cn1cnnc1)N1CC(=NO)C1	1892113193	OGUIKDGCNPGJSY-UHFFFAOYSA-N	195.182	-1.050	30	10	AAEE	
C#CCON[C@](CN)(CF)C(=O)O	1893151076	SRYLNNRXPSEISD-ZETCQYMHSA-N	190.174	-1.108	30	10	AAEE	
Nc1cnnn1CC#CCO	1934393061	YXIAATGLJSJNBX-UHFFFAOYSA-N	152.157	-1.144	30	10	AAEE	
N[C@H]1CN(CC#CCCO)C1=O	2209004267	FJUSFZDVMZATMI-ZETCQYMHSA-N	168.196	-1.458	30	10	AAEE	
C[C@@H](N)C(=O)NCC#CCCO	2209004518	HEECEOOJDASRDA-SSDOTTSWSA-N	170.212	-1.164	30	10	AAEE	
C#CC(CO)(CO)N[C@H]1CC[C@H](N)C1	2242272917	LNCFZGLBWHJQGX-IUCAKERBSA-N	198.266	-1.188	30	10	AAEE	
OC[C@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@@H]1O	13545755	JUSMHIGDXPKSID-VFUOTHLCSA-N	196.224	-2.284	30	10	AAEE	in-vitro
C=C[C@H](O)[C@@H](O)CO	32301843	MHGMBRBPBZPUAD-WHFBIAKZSA-N	118.132	-1.114	30	10	AAEE	
NC(N)=NCCCC[C@@H](N)CO	59216493	BKAHQZWZQBBFHG-ZCFIWIBFSA-N	174.248	-1.250	30	10	AAEE	
Cn1ccn2c(/C(N)=N\N)nnc12	75851638	WACDEGHVPCCOBS-UHFFFAOYSA-N	179.187	-1.353	30	10	AAEE	
N[C@H](CO)[C@@H](O)[C@@H](O)C=O	102299496	YECZZWUIAXEARY-MROZADKFSA-N	149.146	-2.773	30	10	AAEE	
C#CCNn1nnnc1N	104632528	MRCOHBOFSLRSLT-UHFFFAOYSA-N	138.134	-1.568	30	10	AAEE	
CC1(C)[C@@H](O)C[C@H]1N/C(N)=N/N	168287101	LEDYDIGRNJLUKV-UHNVWZDZSA-N	172.232	-1.076	30	10	AAEE	
CS[C@@H](CO)[C@@H](C)N/C(N)=N/N	228424594	MKAGVXGOIFTDED-UHNVWZDZSA-N	192.288	-1.123	30	10	AAEE	
N#CC1(C(N)=O)[C@H](O)CCC[C@H]1O	238624861	WRTICBJMKYYOFX-PHDIDXHHSA-N	184.195	-1.113	30	10	AAEE	
O=C[C@H]1[C@H]2C[C@@H](NN2)[C@@H]1C(=O)O	238668912	RCZUUZFFSUOINY-SLPGGIOYSA-N	170.168	-1.249	30	10	AAEE	
N#CC1=NC2=NC=C(N)CN2N1	259841217	PPODSVGEBOMABV-UHFFFAOYSA-N	162.156	-1.102	30	10	AAEE	
C#C[C@@H](C)NC(=O)CC(N)=O	306156988	MRSFFWDRJLDRDY-RXMQYKEDSA-N	154.169	-1.000	30	10	AAEE	
O/N=C1/OC[C@H](O)[C@@H](O)[C@@H]1O	306278118	VVHMPHDSCSTZAB-CAZAWMLDSA-N	163.129	-2.113	30	10	AAEE	
C=C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	307123452	XKNIRWHIPABRKO-FMDGEEDCSA-N	190.195	-1.985	30	10	AAEE	
COCC(=O)N[C@@H](C)C(=O)NO	308004233	DSLSEGZTKJOOJW-BYPYZUCNSA-N	176.172	-1.357	30	10	AAEE	
C[C@H](O)C(=O)NC[C]1C#CNN1	642835070	RXHUAYHIHWCOEF-YFKPBYRVSA-N	168.176	-1.916	30	10	AAEE	
O=CCN1C[C@@H](CO)[C@@H](CO)C1	704777486	CPMJZKPDQBNGBA-OCAPTIKFSA-N	173.212	-1.282	30	10	AAEE	
C#C[C@@]1(O)CCN(C[C@@H](N)C(N)=O)C1	708166341	ZMHYJEDKXKRTBM-VXNVDRBHSA-N	197.238	-2.131	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H]1[C@@H]2C[C@H]1CN2	712181799	DPHXXTCGSAIXOU-XSPKLOCKSA-N	194.234	-1.295	30	10	AAEE	
C#C[C@@H](CO)NC[C@@H](O)COCC	718173974	VRKACIDWSPELNM-DTWKUNHWSA-N	187.239	-1.033	30	10	AAEE	
C[C@H]1CNC[C@H]1NC(=O)[C]1C#CNN1	885210719	GXYJRZLXQCJYQP-POYBYMJQSA-N	193.230	-1.689	30	10	AAEE	
C[C@@H](NC(=O)[C@H]1CCN1)[C]1NC#CN1	885211083	BARHUZGTFDEUMG-RNFRBKRXSA-N	193.230	-1.546	30	10	AAEE	
C[C@H](O)[C@@H](C)NC(=O)[C-]1C#CON1	885449480	HPLBJANVTPNMRE-RITPCOANSA-N	183.187	-1.100	30	10	AAEE	
CN1C#CN[C-]1CN1NN=C=C1CO	885614836	BMOGKTHUKNPXNS-UHFFFAOYSA-N	192.202	-1.790	30	10	AAEE	
C[N+]1=C=C(C(=O)C[C@@H]2CCNC2)NN1	885687400	BYOJOXCVVQMVAW-ZETCQYMHSA-N	195.246	-1.226	30	10	AAEE	
CN(CC=O)C(=O)[C-]1C#CC(=O)NN1	885743301	RSSUHOLFSUEFPU-UHFFFAOYSA-N	194.170	-2.187	30	10	AAEE	
C[C@@H](O)C1CN(C(=O)[C-]2C#CON2)C1	885799761	UWROFZLUIWUBMU-ZCFIWIBFSA-N	195.198	-1.147	30	10	AAEE	
NC(=O)[C@@H]1CCCN1[C@@H](O)[C]=O	1615166457	MLGOTORRFACETH-WDSKDSINSA-N	171.176	-1.636	30	10	AAEE	
C#CC(=O)N[C@@H]1[C@@H]2CNC[C@@H]21	1880256904	GWLPCVKRAWPZQQ-UQWHLADISA-N	150.181	-1.046	30	10	AAEE	
N#CC[C@@H](O)CNCCC(N)=O	1881575626	OIYQUMLBYXFDGI-ZCFIWIBFSA-N	171.200	-1.274	30	10	AAEE	
C#CC[C@H](CO)NC(=O)[C@@H](O)CN	1881775009	MUXZPDAORCWVRI-RQJHMYQMSA-N	186.211	-2.194	30	10	AAEE	
CN(C)C[C@H](O)COCC#CCN	1881941265	JPKGCCVTQKWFCG-VIFPVBQESA-N	186.255	-1.112	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H](N)[C@@H](C)F	1882994607	MELGIDZHUCNWEJ-DSYKOEDSSA-N	188.202	-1.218	30	10	AAEE	
C=C[C@@H](N)C(=O)NCc1cnnn1C	1886057395	PKTRDNHJYQOTEG-SSDOTTSWSA-N	195.226	-1.055	30	10	AAEE	
C=C[C@H](N)C(=O)N1CC[C@H](C(N)=O)C1	1886066091	GMMAVYVXFPSOCP-BQBZGAKWSA-N	197.238	-1.167	30	10	AAEE	
C#CCC(=O)[C@H](N)CS(C)(=O)=O	1886387053	GSXIOAXKVAWSSS-ZCFIWIBFSA-N	189.236	-1.049	30	10	AAEE	
C[C@H](N)C#CC(=O)N[C@@H]1CC[C@H]1O	1889815765	CCCSJWPFJAKZPI-XLPZGREQSA-N	182.223	-1.024	30	10	AAEE	
CCC#CC(=O)N1CC(=O)NC(=O)C1	1890856831	LMGKRQXLEYHOIC-UHFFFAOYSA-N	194.190	-1.115	30	10	AAEE	
CN(C(=O)C#CCN)C(C)(C)C(N)=O	1915507681	VVXQFAOIXCYGOT-UHFFFAOYSA-N	197.238	-1.329	30	10	AAEE	
CC#CC(=O)N[C@H]1CN(C)C[C@@H]1O	1928758448	QXGSXAINWKPETO-YUMQZZPRSA-N	182.223	-1.199	30	10	AAEE	
N#C[C@@H](CCN)NCCO	1931206227	HRHOEPBVIQPWMA-ZCFIWIBFSA-N	143.190	-1.191	30	10	AAEE	
C#CCC(=O)[C@@]1(O)CNCCOC1	1931911170	XCDGMYGOOOIGBS-SECBINFHSA-N	183.207	-1.070	30	10	AAEE	
NC[C@H]1CN(CC#CCO)CCO1	1934393084	ZGIOQMRXFWCSMI-VIFPVBQESA-N	184.239	-1.358	30	10	AAEE	
C#CC1(O)CN(C(=O)CCCON)C1	1935271952	DQASFOLYBMWKQP-UHFFFAOYSA-N	198.222	-1.137	30	10	AAEE	
NCC#CC(=O)N[C@H]1CC[C@H]1O	1953521830	KSRRZHWREKNIFD-NKWVEPMBSA-N	168.196	-1.412	30	10	AAEE	
C#CC#CCNCC(=O)NCC#N	1954159763	DAIUZDRRZLEILE-UHFFFAOYSA-N	175.191	-1.148	30	10	AAEE	
C[C@H](C#N)CNC(=O)CN1CC(N)C1	1956724438	OOWVGYRWOTXGDH-SSDOTTSWSA-N	196.254	-1.095	30	10	AAEE	
C=C[C@@]1(O)CCN(C[C@H](N)CO)C1	2241797814	QZTBNLKJDKBXEV-DTWKUNHWSA-N	186.255	-1.071	30	10	AAEE	
CN(CC1(O)CNC1)C(=O)CC#N	2241933071	PSJWGUWREFSCOM-UHFFFAOYSA-N	183.211	-1.307	30	10	AAEE	
C#CC(CO)(CO)N[C@@H]1COC[C@@H]1C	2242273612	UBXQAFAILNFLJI-DTWKUNHWSA-N	199.250	-1.033	30	10	AAEE	
CN1CNC(=N[N+](=O)[O-])NC1	3165934	WVHKJWUYPICRJJ-UHFFFAOYSA-N	159.149	-1.426	30	10	AAEE	
NC1=N/C(=N\COCCO)C(=O)N1	34427567	RYRUXHFBOUVRGH-UHFFFAOYSA-N	186.171	-2.204	30	10	AAEE	
N/C(=N\O)N[C@H]1CCC(=O)NC1=O	84406194	YCTAEZZSFUVBBG-VKHMYHEASA-N	186.171	-1.915	30	10	AAEE	
CC(=O)N[C@H]1CC(=O)N(O)C1=O	142246125	OTKGBSPJCMROIF-BYPYZUCNSA-N	172.140	-1.361	30	10	AAEE	
C[C@H](O)C[C@@H](O)[C@@H](O)C=O	146026719	NGEVRUUFNAKXBP-JKUQZMGJSA-N	148.158	-1.322	30	10	AAEE	
CN/C(=N\N)NCCc1ncn[nH]1	164732699	HRVMSKVYLFGGJK-UHFFFAOYSA-N	183.219	-1.614	30	10	AAEE	
C#CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	219079431	UNCXYCDSAKLXSI-OOJXKGFFSA-N	188.179	-1.925	30	10	AAEE	
N#CCC(=O)N[C@@H]1COC[C@H]1O	306334015	FUGVJAGXQIULDY-PHDIDXHHSA-N	170.168	-1.224	30	10	AAEE	
N/C(=N\O)NCCc1noc(O)n1	306631519	DHDNRBHFMSLUKG-UHFFFAOYSA-N	187.159	-1.389	30	10	AAEE	
N#C[C@]12[C@@H]3[C@H](O)[C@H](O)[C@@H]1[C@H]2[C@H]3O	306970721	UHCFTKFMHDQNGB-CSLBWSJYSA-N	167.164	-1.532	30	10	AAEE	
N[C@H]1[C@H](O)[C@@H](O)[C@@H](CS)O[C@H]1O	307291542	BOKVSMMNTPRSQY-QBFJYBIGSA-N	195.240	-2.318	30	10	AAEE	
CON=C1CN[C@H]1CN	396782278	BAXDBLOCICBWHD-BYPYZUCNSA-N	129.163	-1.081	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C]1C#CNN1	642870059	CFLMPBIAJYUFMJ-ZCFIWIBFSA-N	178.171	-2.303	30	10	AAEE	
NCC#CC(=O)NCCn1ccnc1	717527277	CUJSKBOAXNTCGG-UHFFFAOYSA-N	192.222	-1.039	30	10	AAEE	
C#CC[C@@H](CO)n1c(O)nn(C)c1=O	717747595	DWRVIDBEYIFCNO-LURJTMIESA-N	197.194	-1.156	30	10	AAEE	
C#C[C@H](CO)NCc1nnn(C)n1	718199166	YHFAVFQTNRAJQZ-ZCFIWIBFSA-N	181.199	-1.706	30	10	AAEE	
C[C@@H](O)[C-]1C#CN(CCO)N1	885255650	QFQDKXFWSRVNFP-ZCFIWIBFSA-N	155.177	-1.327	30	10	AAEE	
C[C@@H]1CNC[C@H]1NC(=O)[C-]1C#CON1	885758887	OFOHNEZMVHFFLC-HTRCEHHLSA-N	194.214	-1.262	30	10	AAEE	
CN1C#C[C-](CNC(=O)C(C)(C)O)N1	885850534	XYXNIUJKVPMMKC-UHFFFAOYSA-N	196.230	-1.184	30	10	AAEE	
C=C(COC)C(O)(CO)CO	1880477780	ZRGFVNQKQIHTJZ-UHFFFAOYSA-N	162.185	-1.095	30	10	AAEE	
C=C[C@@H](N)C(=O)NCCOCCO	1882539180	UPJXEAGTECIEKL-SSDOTTSWSA-N	188.227	-1.375	30	10	AAEE	
O=C1NC(=N[C@H]2CC[C@@H](O)C2)NC1=O	1885021757	KEYVJKJYZWRBDG-CRCLSJGQSA-N	197.194	-1.498	30	10	AAEE	
C[C@H](N)C#CC(=O)N[C@H]1COC[C@H]1O	1889836480	VJTONMURYLBUOI-BIIVOSGPSA-N	198.222	-1.787	30	10	AAEE	
O=C1C[C@H](O)CN1CCC#CCO	1892485925	ULHHWOKDUDTRKR-QMMMGPOBSA-N	183.207	-1.035	30	10	AAEE	
CN(O)C(=O)CN=c1[nH]nco1	1923857903	ZUTRCIJSIRBEJP-UHFFFAOYSA-N	172.144	-1.249	30	10	AAEE	
C#CCONS(=O)(=O)C[C@@H](C)N	1932504365	KHTLKTUDRWEKTR-ZCFIWIBFSA-N	192.240	-1.182	30	10	AAEE	
C#CCOCCN1CC(O)(CN)C1	1933902159	VIBJIAQQICPMQH-UHFFFAOYSA-N	184.239	-1.358	30	10	AAEE	
C=C[C@H](CO)NC(=O)[C@H]1C[C@@H]1N	1953437973	HDWYLRFLNKMILD-VQVTYTSYSA-N	170.212	-1.003	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H]1C[C@H]1N	1953437984	HGNALILIYLICBU-LYFYHCNISA-N	168.196	-1.556	30	10	AAEE	
C#CC[C@@H](N)C(=O)N[C@@H]1C[C@H]1CO	1954309409	GJGTWKSWKYRPNI-XLPZGREQSA-N	182.223	-1.166	30	10	AAEE	
C#CCC[C@H](N)[C@@H](O)c1nnnn1C	1955350003	OVBPOAUVFSGXJU-NKWVEPMBSA-N	195.226	-1.016	30	10	AAEE	
C#CCC[C@@H](N)C(=O)N(C)CC(N)=O	1955350476	WDMVIAACFBXTMF-SSDOTTSWSA-N	197.238	-1.329	30	10	AAEE	
CC[C@@H](CN)NC(=O)C(=O)NCC#N	1957287553	CPJFXIJTOQZENX-LURJTMIESA-N	198.226	-1.520	30	10	AAEE	
CNC1([C@H](O)C#CCOC)COC1	2209261882	UTHPLJAYRRMIIE-MRVPVSSYSA-N	185.223	-1.015	30	10	AAEE	
C#CCN(C)CCNC(CO)CO	2209373629	YMKKQCQWUZMWQV-UHFFFAOYSA-N	186.255	-1.506	30	10	AAEE	
C#CCC(=O)NC[C@@H]1NC[C@@H](O)[C@@H]1O	2209523422	ZETDXEAJSMHEJE-LKEWCRSYSA-N	198.222	-2.181	30	10	AAEE	
C#CCOC[C@@]1(O)CNC[C@@H]1O	2241629026	XSGPLRUXWQKVEV-YUMQZZPRSA-N	171.196	-1.669	30	10	AAEE	
NCC#CC(=O)N[C@@H]1CCOC1=O	2241871212	DEDWIRHPYLSIOL-ZCFIWIBFSA-N	182.179	-1.620	30	10	AAEE	
C[C@H](C#N)CN(CC(N)=O)CC(N)=O	61806861	WLBPWJZAJUOAMU-ZCFIWIBFSA-N	198.226	-1.581	30	10	AAEE	
CN[C@H]1COC[C@@H]1C(=O)NCC#N	85380963	ZXMRZGHBLVBPHD-BQBZGAKWSA-N	183.211	-1.139	30	10	AAEE	
NCCS(=O)(=O)OC(=O)CN	199857592	PVJFFOQXBBUJRO-UHFFFAOYSA-N	182.201	-2.223	30	10	AAEE	
N#C[C@@H]1CNC[C@@H]1C(N)=O	215396883	OSOIQGUQDVIGKF-UHNVWZDZSA-N	139.158	-1.169	30	10	AAEE	
[N-]=[N+]=N[C@H]1[C@H](O)[C@H](CO)O[C@H]1C=O	225952578	VBOZQOSQTPUFLC-UNTFVMJOSA-N	187.155	-1.015	30	10	AAEE	
C[C@@H]1CN(/C(N)=N/O)C[C@H](CO)O1	230024928	VNVCQBAUTBOTPR-PHDIDXHHSA-N	189.215	-1.228	30	10	AAEE	
NC(=N\OC=O)/C(N)=N\OC=O	238615140	AQSIWWKMPAWJNU-UHFFFAOYSA-N	174.116	-2.123	30	10	AAEE	
O=CCNS(=O)(=O)NC1CC1	257870129	CXOLPXLWEGVMBM-UHFFFAOYSA-N	178.213	-1.228	30	10	AAEE	
O[C@@H]1[C@H](O)[C@@H](S)[C@H](O)[C@H](O)[C@@H]1O	306811343	WQWGRGFXDXMLNT-FAEUDGQSSA-N	196.224	-2.897	30	10	AAEE	
NC(=O)[C@H]1COCCN1C[C@@H]1CO1	708106629	VSVALCSYCCPLRD-RNFRBKRXSA-N	186.211	-1.429	30	10	AAEE	
C[C@H](O)[C@H](O)CNCC#N	717372502	BWQWVVNQKHOCGI-NTSWFWBYSA-N	144.174	-1.159	30	10	AAEE	
OC[C@@H]1CCN(C[C]2C#CNN2)C1	885200140	XTTAFLCGAGXKSI-MRVPVSSYSA-N	180.231	-1.099	30	10	AAEE	
CC1=C=NNC1=NC(=O)C1=C=NNN1	885206333	HCLCNMAEEYKFED-UHFFFAOYSA-N	190.166	-1.378	30	10	AAEE	
C[N+]1=C=C(C#C[C@@H]2CCCN2)NN1	885353874	WEPXKXGVSJORPX-QMMMGPOBSA-N	177.231	-1.040	30	10	AAEE	
CO[C@H]1C[C@H]1C(=O)C1=C=[N+](C)NN1	885390199	YCSJMVRJUAPUKT-VDTYLAMSSA-N	182.203	-1.191	30	10	AAEE	
C#CC(=O)[C@@H](N)C1CS(=O)(=O)C1	1881413496	MBLFHHVVIOECBI-ZETCQYMHSA-N	187.220	-1.439	30	10	AAEE	
C=CCOC(=O)[C@@H]1NC[C@H](O)[C@@H]1O	1883946124	LIPCCXCLMVQVKH-XVMARJQXSA-N	187.195	-1.591	30	10	AAEE	
C#CCOCC(=O)N[C@@H]1COC[C@@H]1N	1887043278	KUYQOBBIJJJDJK-JGVFFNPUSA-N	198.222	-1.522	30	10	AAEE	
C#CCN[C@@]1(C(=O)O)COC[C@@H]1N	1893122935	GWQFXUUIGLYZOT-XPUUQOCRSA-N	184.195	-1.610	30	10	AAEE	
N#CCONC(=O)[C@@H]1OCC[C@H]1N	1930361223	JLBIWWWWRXSBJH-PHDIDXHHSA-N	185.183	-1.326	30	10	AAEE	
COC1(CO)CN(C(=O)C#CCN)C1	1935352221	VAOFGQCIMDYTAP-UHFFFAOYSA-N	198.222	-1.832	30	10	AAEE	
C=C[C@H](CO)NC(=O)c1nn[nH]c1N	1957168382	AFODQFRXHPHWEE-SCSAIBSYSA-N	197.198	-1.336	30	10	AAEE	
COCC#CC(=O)C1(O)COC1	2209047423	ANQONJIUVXCSMG-UHFFFAOYSA-N	170.164	-1.033	30	10	AAEE	
COCC#CC1(N)CS(=O)(=O)C1	2209048060	IFMGMWFIRPCMJP-UHFFFAOYSA-N	189.236	-1.238	30	10	AAEE	
C[C@H](O)[C@@](O)(CO)[C@@H](O)C=O	31474691	SQLXNBIMKPWGCT-ZLUOBGJFSA-N	164.157	-2.350	30	10	AAEE	
N#CCS(=O)(=O)N1CC[C@H](O)C1	61712506	YMGMCFLHRGZEBV-LURJTMIESA-N	190.224	-1.094	30	10	AAEE	
N#CCC(=O)NCCN	82257335	YUECYBZKNLEWHG-UHFFFAOYSA-N	127.147	-1.025	30	10	AAEE	
N#C/N=C(\O)[C@@H](N)CC(N)=O	86076172	CFOSKGHAAHRJCT-VKHMYHEASA-N	156.145	-1.373	30	10	AAEE	
N#CCN1CCN(C[C@@H](O)CO)CC1	133712977	GNXXSZYOKYMYDC-SECBINFHSA-N	199.254	-1.519	30	10	AAEE	
COC(CNC(=O)C[N+](=O)[O-])OC	216685731	BHOZFSTZSUAUGD-UHFFFAOYSA-N	192.171	-1.002	30	10	AAEE	
C#C[C@@H](CC)NC[C@H](N)C(N)=O	230007161	XRDJKMVSCYYDLI-BQBZGAKWSA-N	169.228	-1.200	30	10	AAEE	
O=C[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1	306643627	XGQOOFUJRCFFQA-GBNDHIKLSA-N	176.168	-2.207	30	10	AAEE	
CN(CC(N)=NO)C(CO)CO	308125632	VHNZYSJUIYEAQZ-UHFFFAOYSA-N	177.204	-1.982	30	10	AAEE	
C=CC[C@H](CO)NC[C@H](N)C(N)=O	321274225	VODROZBKCNYWDJ-RQJHMYQMSA-N	187.243	-1.674	30	10	AAEE	
O=C(O)C(CO)=NO	387851640	TYDNXKXKWYIXGE-UHFFFAOYSA-N	119.076	-1.107	30	10	AAEE	
Cn1nnn(CCC#N)c1=O	603351766	DMJFLDVSUKXPBF-UHFFFAOYSA-N	153.145	-1.110	30	10	AAEE	
C[C@H](NCC#N)[C@@H](O)CO	699007140	KNMIHILQXPBTFB-WDSKDSINSA-N	144.174	-1.159	30	10	AAEE	
N#CC1[C@@H](O)COC[C@@H]1O	710021712	QAVKLASMMWTXMZ-WDSKDSINSA-N	143.142	-1.122	30	10	AAEE	
CC#CC(=O)NC[C@@H](O)[C@H](C)O	717365149	LPCZQLWUNATYMX-NKWVEPMBSA-N	171.196	-1.132	30	10	AAEE	
C#CC[C@@H](O)CN[C@H]1CCNC1=O	717878182	FQPIRKIUWXKCMG-SFYZADRCSA-N	182.223	-1.151	30	10	AAEE	
C#CC[C@H](O)CN[C@H]1CC(=O)NC1=O	717878247	GDNPQJUXMUHKOL-BQBZGAKWSA-N	196.206	-1.625	30	10	AAEE	
O=C(NCC1CNC1)[C]1C#CNN1	885199172	AXWZNYNGOHRLQB-UHFFFAOYSA-N	179.203	-2.077	30	10	AAEE	
C[C@H](N[C@H]1CCOC1=O)[C]1C#CNN1	885213451	ZWDMOXBKFLYALH-XPUUQOCRSA-N	194.214	-1.119	30	10	AAEE	
N=C=C1NC#CN1[C@@H]1CNOC1	885273701	OGSOJXNNECJDCO-ZCFIWIBFSA-N	164.168	-1.197	30	10	AAEE	
CN1N=C(C2=C=NC#C[C-]2CN)NN1	885559002	IGLQPZGHRJDHAS-UHFFFAOYSA-N	189.202	-1.642	30	10	AAEE	
CC1=NN/C(=C2/NNC(=N)N2N)C#C1	885573137	JPTLAQUUTLIPMF-WAYWQWQTSA-N	191.198	-1.644	30	10	AAEE	
O=C(N[C@H]1CCNC1=O)[C-]1C#CON1	885743313	SQANBOILOZYAQI-YFKPBYRVSA-N	194.170	-1.981	30	10	AAEE	
C#CC(=O)NC1=NCC(=O)N1C	912498922	CDBVOQDOZMFRQH-UHFFFAOYSA-N	165.152	-1.436	30	10	AAEE	
N#C[C@H](CO)NC(=O)[C@H]1C[C@H]1C(N)=O	1556607688	PCBSQSYHJAQMAF-PBXRRBTRSA-N	197.194	-1.892	30	10	AAEE	
C[C@@H](O)CC(=O)NCC#CCO	1881250711	JKZURDSSKBAEMN-SSDOTTSWSA-N	171.196	-1.131	30	10	AAEE	
N[C@@H](C(=O)NO)C1CS(=O)(=O)C1	1881413753	OYOFPPMQRYDEKH-SCSAIBSYSA-N	194.212	-2.136	30	10	AAEE	
C#CCC(=O)NCC1(CO)CNC1	1884008453	YHEQXGAYUHKPKO-UHFFFAOYSA-N	182.223	-1.292	30	10	AAEE	
C[C@H](NC(=O)C#C[C@@H](C)N)C(N)=O	1889816607	LVTXQVTUBXSSIE-RITPCOANSA-N	183.211	-1.673	30	10	AAEE	
C#C[C@H](C)N(C)C[C@@H]1NC[C@H](O)[C@H]1O	1900247449	BKZXWCWNQMAOOS-XKNYDFJKSA-N	198.266	-1.367	30	10	AAEE	
CN(O)C(=O)C[C@H](N)C(=O)O	1913953872	XJLXKMXSHIWYEB-VKHMYHEASA-N	162.145	-1.364	30	10	AAEE	
C#CCOC1CN(C(=O)CN)C1	1929067678	SAMYCHUAJVMGDK-UHFFFAOYSA-N	168.196	-1.194	30	10	AAEE	
N[C@@H](C(=O)NO)[C@H]1CCOC1	1929926675	MJPSVBXUPSLKIR-CRCLSJGQSA-N	160.173	-1.144	30	10	AAEE	
C[C@H](N)COCC(=O)NO	1953173971	RMHKMCSWUSCPHG-BYPYZUCNSA-N	148.162	-1.144	30	10	AAEE	
N#CC1CN(C[C@@H](O)CN)C1	1953291720	ISIHROPMADYINY-ZETCQYMHSA-N	155.201	-1.239	30	10	AAEE	
O=C(NO)[C@H]1CO[C@@H]2CNC[C@@H]21	1953515231	MCWMGIVYNVGVFR-NGJCXOISSA-N	172.184	-1.274	30	10	AAEE	
N#CC1CN(C(=O)[C@H]2COCCN2)C1	1956214327	DXMFLYPVGVOLCC-MRVPVSSYSA-N	195.222	-1.043	30	10	AAEE	
CNC[C@@H](C)NC(=O)C(=O)NCC#N	1957288548	UBCNKLSFYXHSKJ-ZCFIWIBFSA-N	198.226	-1.650	30	10	AAEE	
C#C[C@]1(O)CCN(C[C@H](N)[C@H](C)O)C1	1957357934	AQJRMHCICZKHLW-GUBZILKMSA-N	198.266	-1.236	30	10	AAEE	
CC#C[C@H](CCn1cnnn1)NN	2209126441	BLJXNMCDTNAYRJ-SSDOTTSWSA-N	180.215	-1.082	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H](C)CO	2241228748	CSKCKRZULREXSZ-RQJHMYQMSA-N	171.196	-1.275	30	10	AAEE	
C#CCOC[C@]1(O)CNC[C@@H]1O	2241629024	XSGPLRUXWQKVEV-JGVFFNPUSA-N	171.196	-1.669	30	10	AAEE	
C#CC(CO)(CO)NC(=N)NN	2242273815	WIFIAWTWQRBROP-UHFFFAOYSA-N	172.188	-2.669	30	10	AAEE	
N/N=C(/N)SCCO	83589868	USMKPZGWAUTGDN-UHFFFAOYSA-N	135.192	-1.100	30	10	AAEE	
C[C@H](C#N)S(=O)(=O)NCC(N)=O	83917961	UVGDHOHYJYMOBN-SCSAIBSYSA-N	191.212	-1.697	30	10	AAEE	
N#C[C@H]1CN[C@@H](C(N)=O)C1	211892783	HQFVNSYSMQLQOS-CRCLSJGQSA-N	139.158	-1.027	30	10	AAEE	
O=CC[C@@H]1OC[C@@H](O)[C@@H]1O	221245267	BWFVGSRDKKUZLN-SRQIZXRXSA-N	146.142	-1.304	30	10	AAEE	
C[C@H](C#N)C(=O)N1C[C@H](O)[C@@H](O)C1	235417725	JHIIABIJGQPJPQ-VQVTYTSYSA-N	184.195	-1.290	30	10	AAEE	
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](F)C=O	238420903	SQTFKIKSQNCWGJ-BXKVDMCESA-N	166.148	-1.374	30	10	AAEE	
N#C[C@@H](CN)c1nn[nH]n1	260965359	JPYWXOVHTWGSHY-GSVOUGTGSA-N	138.134	-1.234	30	10	AAEE	
C[C@H]1C(=O)NCC(=O)N1C[C@@H](N)C#N	261058334	LPFXGDMFHNFBRU-WDSKDSINSA-N	196.210	-1.816	30	10	AAEE	
C#C[C@H](NN)[C@@H]1CN2CCCN1CC2	306773017	TXOKOJSRKVGWAP-UWVGGRQHSA-N	194.282	-1.159	30	10	AAEE	
CO[C@@H]1CO[C@H]([C@@H](O)C=O)[C@H]1O	306788742	OQZCBRVQWIUOJU-BNHYGAARSA-N	176.168	-1.679	30	10	AAEE	
OCC1=NO/C(=C2/C#CON2)N1	642830788	YFWVYXSVLNQSTE-XQRVVYSFSA-N	167.124	-1.423	30	10	AAEE	
C[C@@H](NC(=O)C(=O)O)[C-]1C#CON1	642831649	RNWYWRSCUBRYPL-SCSAIBSYSA-N	183.143	-1.397	30	10	AAEE	
C#C[C@](C)(O)C1=C=[N+](CC)NN1	642838126	NNYILZVCKJJDAM-QMMMGPOBSA-N	166.204	-1.021	30	10	AAEE	
N#CCCC[C@@H](N)C(=O)NCC(N)=O	691559376	FWHFVBRXIABWKO-ZCFIWIBFSA-N	198.226	-1.391	30	10	AAEE	
C=CC[C@H](N)C(=O)N[C@H]1CCNC1=O	693959745	OIEYSQFCBATNEP-BQBZGAKWSA-N	197.238	-1.106	30	10	AAEE	
C/N=C(/NN)NCCN1CCC1	697393935	NMAFVLHHGSKSKL-UHFFFAOYSA-N	171.248	-1.269	30	10	AAEE	
C#CC(=O)N[C@H]1CCNC[C@H]1O	710449561	YIXZJRFWVAFJFS-NKWVEPMBSA-N	168.196	-1.541	30	10	AAEE	
NCC#CC(=O)N1CCC[C@@H]1C(N)=O	717498204	OVTYDQYUBBHWEI-SSDOTTSWSA-N	195.222	-1.575	30	10	AAEE	
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C#CC[C@H](O)CNCc1nnnn1C	717866792	KQXLIPFGHCZZJJ-ZETCQYMHSA-N	195.226	-1.316	30	10	AAEE	
CN1C#CN[C]1[C@@H](NN)[C-]1NC#CN1	885206563	OPSLIGYSWQJHRK-LURJTMIESA-N	190.210	-2.638	30	10	AAEE	
C#C[C@H](CO)N[C@@H]1CCN2C#CN[C-]12	885575780	DTQSHMLJNWFGPM-RKDXNWHRSA-N	190.226	-1.345	30	10	AAEE	
C[N+]1=C=C(C(=O)[C@H]2CC[C@@H](N)C2)NN1	885687622	UVEUGXXIBSKNCT-NKWVEPMBSA-N	195.246	-1.098	30	10	AAEE	
CN1C#CN[C-]1[C@H](O)[C@H]1COCCO1	885892503	SUAVXCGKKVGFRV-HTQZYQBOSA-N	197.214	-1.294	30	10	AAEE	
C[C@@H](C(N)=O)[N+]1=C=C(C(C)(C)O)NN1	885894955	JVFUNMIVHVQIIC-YFKPBYRVSA-O	199.234	-1.780	30	10	AAEE	
O=CCS[C@@H]1NN[C@@H]2NCNN21	953106266	ISTGUSXGKWCWBA-CRCLSJGQSA-N	189.244	-2.039	30	10	AAEE	
N#C[C@H](CO)NC(=O)CCC(N)=O	1140743270	DYCLSPDHMBQDKL-RXMQYKEDSA-N	185.183	-1.747	30	10	AAEE	
CC(C)(N)[C@@H](O)C(=O)NO	1880009856	YBUDRBLSZUFVJA-VKHMYHEASA-N	148.162	-1.410	30	10	AAEE	
CN(O)C(=O)[C@H]1C[C@@H](O)CCN1	1880679002	ALCIMOGZSURQNO-NTSWFWBYSA-N	174.200	-1.053	30	10	AAEE	
C#C[C@@H]1CCN1C(=O)[C@@H](N)CCO	1883262800	ZPSAQBWACMZDNL-SFYZADRCSA-N	182.223	-1.070	30	10	AAEE	
N#CC[C@H](O)CN1OC[C@@H](N)C1=O	1884118581	QEPMUQLPBJVBHA-NTSWFWBYSA-N	185.183	-1.638	30	10	AAEE	
N#Cc1ncn(CC2(N)COC2)n1	1884272929	PGQKFXOCFFDCMG-UHFFFAOYSA-N	179.183	-1.123	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@H](O)[C@@H](C)N)C1	1884559174	GLTMORVUHMRVOG-RNFRBKRXSA-N	198.222	-2.099	30	10	AAEE	
CC#C[C@H](O)[C@H](N)CS(C)(=O)=O	1886378929	YVDUZDHHCYCQKL-RQJHMYQMSA-N	191.252	-1.258	30	10	AAEE	
C#C[C@@H](C)N[C@]1(C(=O)O)COC[C@H]1N	1893343526	FLSOAVMOGLIVCG-ZXFLCMHBSA-N	198.222	-1.221	30	10	AAEE	
N#CCONC(=O)[C@@H]1CCN1	1912821252	QESCBXDDQRTFBA-YFKPBYRVSA-N	155.157	-1.080	30	10	AAEE	
C=C1COC[C@@H]1N=c1nn[nH]n1C	1918860020	JRKIUZDDBBSGDL-LURJTMIESA-N	181.199	-1.001	30	10	AAEE	
N[C@H]1COC[C@H]1N=C1NC(=O)C(=O)N1	1930406283	WFWXDSWPWSMDEP-IUYQGCFVSA-N	198.182	-2.686	30	10	AAEE	
OCC#CCN(CCO)CCCO	1934385364	MCTYOVATKSPAHN-UHFFFAOYSA-N	187.239	-1.341	30	10	AAEE	
C[C@](O)(CO)CNOCC#N	1953216594	CDAOBCDJFMUMDV-ZCFIWIBFSA-N	160.173	-1.226	30	10	AAEE	
CNC(=O)C1(NC(=O)C#CCN)CC1	1955421184	GNFMNQFLJBZEAI-UHFFFAOYSA-N	195.222	-1.657	30	10	AAEE	
C#C[C@@H](CO)N=c1nc(C)n(C)[nH]1	2209196604	XFDDVJGFECOQAO-ZETCQYMHSA-N	180.211	-1.049	30	10	AAEE	
Cn1c(O)cc(=O)n(CC=O)c1=O	2241379406	IZVZLCMUZVNWLJ-UHFFFAOYSA-N	184.151	-1.549	30	10	AAEE	
C[C@@H](N)C#CC(=O)NCC(=O)O	2297010046	MASPZWNTHPBSBN-RXMQYKEDSA-N	170.168	-1.462	30	10	AAEE	
C#CCCN(CC(N)=O)CC(N)=O	82494031	WPUJFGQIQWJQPF-UHFFFAOYSA-N	183.211	-1.718	30	10	AAEE	
C[C@@H]1CNC(=O)C(=O)N1CC=O	108332961	VDDYUIUPIQYSMZ-RXMQYKEDSA-N	170.168	-1.468	30	10	AAEE	
C=C[C@@H](O)[C@H](O)C(=O)CO	137501896	ZBDMIKWXYIEVBU-XINAWCOVSA-N	146.142	-1.544	30	10	AAEE	
CN(C)CC(=O)N1CCNC[C@H]1C#N	167984035	IGNOLSGMLIWVPN-MRVPVSSYSA-N	196.254	-1.128	30	10	AAEE	
COC(=O)[C@@H](C)/N=C(\N)N=C(N)N	215898546	ZVTXIVKUGDQTKZ-GSVOUGTGSA-N	187.203	-1.864	30	10	AAEE	
CN(C)[C@H]1CCN(C(=N)N=C(N)N)C1	216046140	LTXOOCLSCCOPSA-LURJTMIESA-N	198.274	-1.170	30	10	AAEE	
C#CC[C@@H](N)C(=O)N[C@H](C)CC(N)=O	220479100	BPBWKFXHOOOXDD-RNFRBKRXSA-N	197.238	-1.283	30	10	AAEE	
N#C[C@@H](N)CCN1C(=O)CNCC1=O	261100977	YGDCLJGGXRKYJM-LURJTMIESA-N	196.210	-1.814	30	10	AAEE	
C=C[C@H](NC(CO)CO)C(=O)OC	300773007	BSILHMAEDSIQQU-ZETCQYMHSA-N	189.211	-1.343	30	10	AAEE	
CC#CC(=O)NC[C@@H](N)C(=O)O	306327787	AATMEADAFYAZAY-RXMQYKEDSA-N	170.168	-1.462	30	10	AAEE	
O=C(O)[C@@H]1C[C@H](O)[C@H](/C(O)=N/O)N1	307160571	WMQGRVCGJDPETI-YVZJFKFKSA-N	190.155	-1.492	30	10	AAEE	
C=C1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	307174144	DRZDCPGIBPDBFY-VZFHVOOUSA-N	160.169	-1.610	30	10	AAEE	
C#CC(=O)NC[C@@H](C)S(N)(=O)=O	307284969	JXKKOISKMBGWJY-RXMQYKEDSA-N	190.224	-1.587	30	10	AAEE	
C=C[C@]1(O)[C@H](OC)OC[C@@H](O)[C@H]1O	307609141	DLGBFIZTUKKQQJ-WCTZXXKLSA-N	190.195	-1.372	30	10	AAEE	
CO[C@@H](CO)[C@H](O)[C@H](C=O)OC	379324887	XMZCXDHDZDLJBC-LYFYHCNISA-N	178.184	-1.432	30	10	AAEE	
NC[C@@H]1C[C@H]1C(=O)NCC#CC(=O)O	715195870	LLYKBCWXSBBCEX-NKWVEPMBSA-N	196.206	-1.215	30	10	AAEE	
C=C[C@H](NC[C@H](O)[C@H](C)O)C(=O)O	717380764	VLVYIFABKGXVKD-ACZMJKKPSA-N	189.211	-1.043	30	10	AAEE	
CCN(CC(=O)O)C(=O)C#CCN	717444053	OJOZBJYFNAVSPG-UHFFFAOYSA-N	184.195	-1.118	30	10	AAEE	
C#C[C@H](CO)NCC(=O)OC	718155165	CZLLFNAFZNWIQO-ZCFIWIBFSA-N	157.169	-1.257	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H](C)NC(C)=O	718175860	MAOOVFUSBXWINA-POYBYMJQSA-N	198.222	-1.379	30	10	AAEE	
C[C@@H](NC(=O)C1(N)CC1)[C]1NC#CN1	885211142	KHSMJDUOCWUOHQ-ZCFIWIBFSA-N	193.230	-1.417	30	10	AAEE	
N#CNC(=O)CCN1C#CNN1	885274930	FAAKLNWBCUYYMA-UHFFFAOYSA-N	165.156	-1.783	30	10	AAEE	
C[C-]1NC#C/C(=C2/NC#CNC2=N)N1	885505445	QKPLDJOWMGCXBP-FPLPWBNLSA-N	186.198	-1.050	30	10	AAEE	
CN1NN/C(=C2/C#CC#C[C-]2C=O)N1	885520338	LDTRAVNIAQNDII-CMDGGOBGSA-N	187.182	-1.549	30	10	AAEE	
C#CCNC(=O)C[C@H](N)C(=O)O	1865996527	WPGBNLVUKJAJLD-YFKPBYRVSA-N	170.168	-1.462	30	10	AAEE	
C#CC(=O)N1CC[C@H](O)[C@@H](O)C1	1881084635	WKHCTIWFQNNCIB-BQBZGAKWSA-N	169.180	-1.426	30	10	AAEE	
C#CC1(OC[C@@](C)(O)CO)CNC1	1881943090	UWIXOGRTCBYMLO-QMMMGPOBSA-N	185.223	-1.279	30	10	AAEE	
C#CCN[C@H](CN)[C@@H]1COCCO1	1883672391	IQKHPWAFKBDUGB-BDAKNGLRSA-N	184.239	-1.048	30	10	AAEE	
C[C@H](C=O)N1C[C@H](O)[C@H](O)[C@H]1CF	1884160046	FIDDOTVIMVJCBD-OOJXKGFFSA-N	191.202	-1.051	30	10	AAEE	
N#Cc1nc(=N[C@@H](CN)CO)cc[nH]1	1885931154	WTDCXDANBDOIBN-LURJTMIESA-N	193.210	-1.498	30	10	AAEE	
C#CC1(O)CN([C@H]2CCOC[C@@H]2N)C1	1894042295	YWBFLYBSJDNNLF-IUCAKERBSA-N	196.250	-1.218	30	10	AAEE	
N#CC[C@@H](O)CNC[C@H]1CNC(=O)O1	1904020807	QXBAYBSTMOLVRF-RQJHMYQMSA-N	199.210	-1.041	30	10	AAEE	
OCCNCC#Cc1nc[nH]n1	1923788078	KLLLNZOXQCSUPI-UHFFFAOYSA-N	166.184	-1.262	30	10	AAEE	
C[C@@]1(O)CON(CC(=O)NCC#N)C1	1930272402	DCSRMLXBSCUIGP-QMMMGPOBSA-N	199.210	-1.376	30	10	AAEE	
O=C(O)C#CCNC(=O)CNO	1953597561	MMRGPONUYUMGGS-UHFFFAOYSA-N	172.140	-1.831	30	10	AAEE	
CN=C(NN)N[C@H]1[C@H]2COC[C@H]21	1953754478	OORAOCBMZPDRNY-FPFOFBBKSA-N	170.216	-1.330	30	10	AAEE	
C[C@H](O)[C@H](N)C(=O)NCCC#N	1953765765	CJOJPIGQPYLRDF-WDSKDSINSA-N	171.200	-1.276	30	10	AAEE	
C#CC1(O)CN(C[C@@H](N)CCN)C1	1954415705	SPLNBOBWXLZGMV-QMMMGPOBSA-N	183.255	-1.658	30	10	AAEE	
CNCCCN=C1NC(=O)C(=O)N1	1954606829	CMKBJAANTRYFMJ-UHFFFAOYSA-N	184.199	-1.802	30	10	AAEE	
C#CCC[C@@H](N)C(=O)N[C@@H](C)C(N)=O	1955348458	RIJJNVTXLMKZHB-NKWVEPMBSA-N	197.238	-1.283	30	10	AAEE	
C#CCN(CCO)[C@@H]1C[C@@H](N)C[C@@H]1O	1956362080	PMWXSVUQDVFPME-BBBLOLIVSA-N	198.266	-1.236	30	10	AAEE	
NC[C@H]1CNC/C1=N\O	34450955	SWTUBJJTFQVUFZ-FMAAMLBYSA-N	129.163	-1.005	30	10	AAEE	
NC1=NC(=O)/C(=N/OCCO)N1	39132854	FUUKJARLLYHZBM-UHFFFAOYSA-N	172.144	-2.247	30	10	AAEE	
C#CCN1C(=O)CNCC1=O	85086786	BMNYWJWJNLYSFW-UHFFFAOYSA-N	152.153	-1.422	30	10	AAEE	
CNN/C(N)=N/OCCN	104594669	SPZFOEXRFBDXQH-UHFFFAOYSA-N	147.182	-2.085	30	10	AAEE	
O=C(NO)c1c[nH]nn1	109213197	RHJUUTCGLJUNKP-UHFFFAOYSA-N	128.091	-1.076	30	10	AAEE	
C=CCO[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	200308510	SQPCRAFFYUVIQE-FKSUSPILSA-N	190.195	-1.372	30	10	AAEE	
CN/C(=N\N)NCc1ncon1	231870859	JMCIHDURTACDAB-UHFFFAOYSA-N	170.176	-1.392	30	10	AAEE	
C=C(CN1C[C@H](O)[C@@H](O)C1)C(=O)O	236572938	MZTSSQKPIDMTMM-BQBZGAKWSA-N	187.195	-1.335	30	10	AAEE	
N#C[C@H]1NCCO[C@H]1C(N)=O	260584795	PVAXXNIATZOPDQ-RFZPGFLSSA-N	155.157	-1.648	30	10	AAEE	
CN/C(=N/N)N1CC[C@](O)(CO)C1	306154190	GQIIEIXQQXKXEM-SSDOTTSWSA-N	188.231	-2.135	30	10	AAEE	
O=C[C@@]1(O)C[C@H](O)[C@@H](O)[C@H](O)C1	307471412	XGQOOFUJRCFFQA-WUTMRXILSA-N	176.168	-2.207	30	10	AAEE	
C#CCS(=O)(=O)NC[C@@H](C)O	307631272	YARULUBRVBDGOT-ZCFIWIBFSA-N	177.225	-1.080	30	10	AAEE	
C#CCONC[C@@H](O)C(=O)O	307900257	MKBATFQLVBRPGS-RXMQYKEDSA-N	159.141	-1.414	30	10	AAEE	
CO[C@@H](C)C(=O)N[C@@H](C#N)C(N)=O	308371208	QHIRODGAKMXGLS-WHFBIAKZSA-N	185.183	-1.485	30	10	AAEE	
O=CCCC(=O)N(CCO)CCO	393582552	KMYWQYSPDYMKKR-UHFFFAOYSA-N	189.211	-1.221	30	10	AAEE	
C=C(CO)C(=O)NCc1n[nH]c(=N)o1	393687969	IFNCJHIACHFJJA-UHFFFAOYSA-N	198.182	-1.353	30	10	AAEE	
CN1C#C[C-](CO)N1	575318830	ZOKFERFKPNEHBC-UHFFFAOYSA-N	111.124	-1.078	30	10	AAEE	
CN1CCNC[C@H]1C(=O)NCC#N	606255170	PYOLLEFCIIMOIV-ZETCQYMHSA-N	182.227	-1.470	30	10	AAEE	
C=C[C@@](C)(O)C(=O)N[C@H]1CCNC1=O	616973322	VMQIYVTWTNFJEC-IMTBSYHQSA-N	198.222	-1.072	30	10	AAEE	
C#CCC(=O)N1C[C@H](O)C[C@@H]1CO	698154771	CEMCOSFNGCVFEN-HTQZYQBOSA-N	183.207	-1.036	30	10	AAEE	
C#C[C@H](O)[C@@H](N)CCS(C)(=O)=O	702305318	WPMPGCFMYNACAY-BQBZGAKWSA-N	191.252	-1.258	30	10	AAEE	
C[C@H](O)CCNC(=O)C#CCN	717448131	IBCLAYJBRBVMKH-ZETCQYMHSA-N	170.212	-1.164	30	10	AAEE	
C=C[C@H](CO)NC(=O)CCN	717481487	PVGBBXQUTNSULR-ZCFIWIBFSA-N	158.201	-1.002	30	10	AAEE	
C#C[C@H](CO)NC[C@H]1CCC(=O)N1	718183994	JCLZZMVWUDXTTO-HTQZYQBOSA-N	182.223	-1.151	30	10	AAEE	
CN1C#CN[C-]1CCN1CC(O)C1	885392396	OFHYLWPQPFJODQ-UHFFFAOYSA-N	180.231	-1.004	30	10	AAEE	
C#C[C@@H](CC)NC(=O)C1=C=[N+](C)NN1	885593966	MYIJNIMCOOHTKO-ZETCQYMHSA-O	193.230	-1.267	30	10	AAEE	
CC(C)(C#N)NC(=O)CN1C#CNN1	885615301	FTTIFUSXVWZFBM-UHFFFAOYSA-N	193.210	-1.352	30	10	AAEE	
C[C@@H](N)C1=NO/C(=C2\C#CN(C)N2)N1	885615602	YKXUPKFQMXXJOH-KITRQZPWSA-N	193.210	-1.153	30	10	AAEE	
CC1=C(C(=O)N(C)CCO)C#CNN1	885757319	GRPIRFHOTRVOFT-UHFFFAOYSA-N	195.222	-1.220	30	10	AAEE	
C[C@@H](N)C1=C=[N+](CC(=O)N(C)C)NN1	885854075	PKZYSMCKRUEUQZ-ZCFIWIBFSA-N	198.250	-1.989	30	10	AAEE	
CC(C)(N)[C@H](O)C(=O)NO	1880009855	YBUDRBLSZUFVJA-GSVOUGTGSA-N	148.162	-1.410	30	10	AAEE	
NOCCOCC#CCO	1880073673	OTUUEUVOUVUGBT-UHFFFAOYSA-N	145.158	-1.111	30	10	AAEE	
C=C(CN)CN1CC[C@H](O)[C@H](O)C1	1882908492	YIVBNCSBZIRIQL-DTWKUNHWSA-N	186.255	-1.071	30	10	AAEE	
N#CC[C@@H](O)CN[C@H]1CCNC1=O	1884127043	XPEYLOOBHAZNIB-RQJHMYQMSA-N	183.211	-1.261	30	10	AAEE	
CC#CCC(=O)N[C@H]1CNC[C@@H]1O	1884276928	DFKLHSNAXPZNBF-YUMQZZPRSA-N	182.223	-1.151	30	10	AAEE	
N#CCCOC1(C(N)=O)CNC1	1888625772	AKGWQBGJJBOYSV-UHFFFAOYSA-N	169.184	-1.256	30	10	AAEE	
C=C[C@@H](CO)N[C@](C)(CN)C(=O)O	1893212997	CDIXXDGNTNSJMW-POYBYMJQSA-N	188.227	-1.075	30	10	AAEE	
CO[C@@H](CN)[C@H](C#N)N1CCNCC1	1893537979	SYGZLGMHXOFCHN-IUCAKERBSA-N	198.270	-1.243	30	10	AAEE	
Cn1nnnc1C(=O)[C@@H](O)C=O	1929145372	OBBUGQFDEQHZIV-VKHMYHEASA-N	170.128	-2.047	30	10	AAEE	
C#CC[C@@H](NC)[C@@H](O)c1nnn(C)n1	1929525194	AYUOYSJZDNGYOF-RNFRBKRXSA-N	195.226	-1.145	30	10	AAEE	
CN=C(NN)NC1(c2nn[nH]n2)CC1	1931191678	XMKKJKFGCQSAPN-UHFFFAOYSA-N	196.218	-1.773	30	10	AAEE	
C#CCN(CC=C)C(=O)[C@@H](N)CO	1931759035	LTWGGAVIQCLVPC-QMMMGPOBSA-N	182.223	-1.046	30	10	AAEE	
OCC#CCN1CCNC[C@@H]1CO	1934376207	ASGFAFVLWYEZPB-SECBINFHSA-N	184.239	-1.752	30	10	AAEE	
C[C@@H](C=O)N1CC(O)(CO)C1	1953326894	UVINUEXDLRSFFW-LURJTMIESA-N	159.185	-1.387	30	10	AAEE	
COCC#C[C@H](N)[C@H](O)COC	2209050730	SZGSCWCJJYVSIE-JGVFFNPUSA-N	173.212	-1.029	30	10	AAEE	
C#C[C@H](C)CN=c1nnc(=N)[nH][nH]1	2209172783	JNAMVDDSUFCZGP-YFKPBYRVSA-N	178.199	-1.218	30	10	AAEE	
NCC#CCCOCC(=O)NC(N)=O	2209515222	TVFYFHLSUAEDDR-UHFFFAOYSA-N	199.210	-1.450	30	10	AAEE	
NCC(=O)N(O)CC#Cc1cc[nH]n1	78221105	CGNIACQPBKTKCZ-UHFFFAOYSA-N	194.194	-1.062	30	10	AAEE	
C[C@H](C(N)=O)N1CCNC[C@@H]1C#N	85805196	DHQSHYYGIPBXBI-RQJHMYQMSA-N	182.227	-1.342	30	10	AAEE	
COC[C@H](N)C(=O)NCCC#N	88002613	VWKGDZWUNFQDQO-LURJTMIESA-N	171.200	-1.010	30	10	AAEE	
N#CCS(=O)(=O)N1CC[C@@H](N)C1	91416379	HSANWPIHSAVQCW-ZCFIWIBFSA-N	189.240	-1.127	30	10	AAEE	
C[C@H]1CNC(=O)CC(=O)N1CC=O	108336724	YRBPBBTVNALXJR-LURJTMIESA-N	184.195	-1.078	30	10	AAEE	
C#CCN(C)S(=O)(=O)CCN	130993528	QZMQQSGEEBLCOT-UHFFFAOYSA-N	176.241	-1.160	30	10	AAEE	
COC[C@H](O)[C@@H](OC)[C@H](O)C=O	166089930	JDQXPMXNBAIAOW-VQVTYTSYSA-N	178.184	-1.432	30	10	AAEE	
CO[C@@H]1O[C@H](CO)[C@@H](S)[C@@H]1N	238351822	VGZQJPYYRFEVKB-JGWLITMVSA-N	179.241	-1.024	30	10	AAEE	
N#C[C@@H]1CNC([C@@H]2CNCCO2)=N1	261312474	XYKVCNPDRWLEFN-RQJHMYQMSA-N	180.211	-1.131	30	10	AAEE	
O=C(NO)c1nc(=O)[nH][nH]1	306351478	XSRVFYAYDGNYGT-UHFFFAOYSA-N	144.090	-1.783	30	10	AAEE	
O=C[C@@H]1[C@H](C(=O)O)[C@H]2C[C@H]1NN2	306492757	RCZUUZFFSUOINY-KCDKBNATSA-N	170.168	-1.249	30	10	AAEE	
CO[C@@H](CN)C(=O)N(C)O	306615013	OYWYUWQBNDYTQQ-BYPYZUCNSA-N	148.162	-1.192	30	10	AAEE	
C#CCN(C)C[C@@H](O)C(=O)O	307679503	RFTBJOFOUVCUOG-ZCFIWIBFSA-N	157.169	-1.003	30	10	AAEE	
C[C@H](OCCNCCO)C(N)=NO	308160774	WTHLSPNTBDVYMW-LURJTMIESA-N	191.231	-1.280	30	10	AAEE	
ON=C1C(=NO)[C@H](O)[C@H]1O	382557375	AMKYEGANWAQCJT-IMJSIDKUSA-N	146.102	-1.618	30	10	AAEE	
N#CC[C@@H]1NN[C@H](N)[C@H]1C#N	585664887	LDZZMFCCUBYZOH-ZLUOBGJFSA-N	151.173	-1.199	30	10	AAEE	
C/N=C1/NC#C[C](O)N1	642829412	ADXHWUDZXVZMAY-UHFFFAOYSA-N	124.123	-1.012	30	10	AAEE	
COC1=NC#CN[C-]1C(=O)C(=O)O	642850448	GPJXSFLSHJXDNP-UHFFFAOYSA-N	181.127	-1.261	30	10	AAEE	
CCNCC(=O)NCC#CCO	717468172	SACOFRNJKANTPF-UHFFFAOYSA-N	170.212	-1.292	30	10	AAEE	
NCC#CC(=O)NCc1cnc[nH]1	717545055	IEJUDLNLOBHZAS-UHFFFAOYSA-N	178.195	-1.012	30	10	AAEE	
C#CCCNS(=O)(=O)CCON	722209253	RBCVRDPLCQMJBH-UHFFFAOYSA-N	192.240	-1.181	30	10	AAEE	
NNC[C-]1NC#CN1C1CC1	885239629	DDHHARREJUTGOY-UHFFFAOYSA-N	151.193	-1.075	30	10	AAEE	
CN1NN=C=C1C(=O)OCC#N	885278489	RFGAETXUYDRVPY-UHFFFAOYSA-N	166.140	-1.028	30	10	AAEE	
C[C@@](O)(CN)CN1C#CNC1=C=N	885376996	NGRISHDSTKVEOL-MRVPVSSYSA-N	180.211	-1.390	30	10	AAEE	
COC1=C([C@H]2CNC[C@@H]2O)NC#CN1	885757363	LOFFYSPYKGCMKX-BQBZGAKWSA-N	195.222	-1.507	30	10	AAEE	
N#C[C@@H](C(N)=O)C(=O)C1=C=S=NN1	885799564	NCFCLBZYJWQKPN-GSVOUGTGSA-N	196.191	-1.750	30	10	AAEE	
O=C(O)[C@@H]1CC[C@@H](CN2C#CNN2)O1	885841316	MNVOZXLWRIPYBT-BQBZGAKWSA-N	197.194	-1.138	30	10	AAEE	
N#CCS(=O)(=O)N[C@H]1C[C@@H](O)C1	1192988574	SSIILOPTSCCXRK-OLQVQODUSA-N	190.224	-1.047	30	10	AAEE	
C#CCN1CC2(CNC(=O)N2)C1	1880688141	DQSJQECOCUAEMN-UHFFFAOYSA-N	165.196	-1.013	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@@H](O)[C@@H](C)N)C1	1884559175	GLTMORVUHMRVOG-RQJHMYQMSA-N	198.222	-2.099	30	10	AAEE	
N#CCCNC(=O)COCC#CCN	1884822258	DYLVYCAROOQTLV-UHFFFAOYSA-N	195.222	-1.005	30	10	AAEE	
C[C@H](N)C#CC(=O)NC1CN(C)C1	1889816374	JJTCEZVYOXICKY-ZETCQYMHSA-N	181.239	-1.233	30	10	AAEE	
NOCCCN=C1NCCN1	1928417892	RUZHBSYPPKWKEV-UHFFFAOYSA-N	158.205	-1.184	30	10	AAEE	
Cn1nnc(C(=O)[C@@H](O)C=O)n1	1929144520	GVQUDWWBKMQKHV-VKHMYHEASA-N	170.128	-2.047	30	10	AAEE	
C#C[C@@H]1CCN1C(=O)C[C@@H](O)CN	1931383587	SDZGXIIHJKBZIW-HTQZYQBOSA-N	182.223	-1.070	30	10	AAEE	
C#C[C@@H](CO)N1C(=O)N[C@H](C)C1=O	1935211645	ULOVBIPDPNSIHS-RITPCOANSA-N	182.179	-1.079	30	10	AAEE	
N[C@@]1(C(=O)NO)CCCOC1	1953308679	AOEAEXUOGHYEBC-LURJTMIESA-N	160.173	-1.000	30	10	AAEE	
NCCOCCCN=C1NCCN1	1953914632	QEKBYLPZTONEKG-UHFFFAOYSA-N	186.259	-1.099	30	10	AAEE	
C[C@H](C#N)CNC(=O)CNCCO	1953939929	PIBFIRGMUBSJJS-SSDOTTSWSA-N	185.227	-1.156	30	10	AAEE	
C=C1C[C@H]1CNC(C(N)=O)C(N)=O	1954400439	RQLFDIGJKKURFW-YFKPBYRVSA-N	183.211	-1.509	30	10	AAEE	
CNC1(C(=O)NCC#CCO)COC1	1957042583	OVLKDXJPHHCGJW-UHFFFAOYSA-N	198.222	-1.913	30	10	AAEE	
NC[C@H]1C[C@H]1CN=C1NC(=O)C(=O)N1	1957205694	QZQTXWYGXOMWLI-UHNVWZDZSA-N	196.210	-1.817	30	10	AAEE	
C=C(CO)[C@@H](O)CO	14591195	PGARYUHLQUORKU-YFKPBYRVSA-N	118.132	-1.112	30	10	AAEE	biogenic,in-vitro
CN1C(=O)CC(=O)N(CC=O)CC1=O	108344128	XSWQFEJAEAXNDH-UHFFFAOYSA-N	198.178	-1.597	30	10	AAEE	
CO[C@@H]([C@H](C)O)[C@@H](OC)[C@@H](O)C=O	139125484	YDRYVFIXULKSEI-XAMCCFCMSA-N	192.211	-1.043	30	10	AAEE	
N#CCS(=O)(=O)NOCC(N)=O	160321186	OQTZGRPVUWQUKY-UHFFFAOYSA-N	193.184	-2.154	30	10	AAEE	
OCC#CCN(CCO)CCO	164537079	PFMLMPVAGAKNGI-UHFFFAOYSA-N	173.212	-1.731	30	10	AAEE	
C[C@@H](N)C(=O)N[C@H](C)C(=O)NO	169329093	JBNWGLZBVIYQHX-QWWZWVQMSA-N	175.188	-1.656	30	10	AAEE	
O=C[C@H](O)C1CNC1	198541042	BLEFMOWIQJFTPD-YFKPBYRVSA-N	115.132	-1.234	30	10	AAEE	
CO[C@H]([C@H](C)O)[C@@H](O)C=O	238335958	AHWFNIPVIMEQPF-HCWXCVPCSA-N	148.158	-1.058	30	10	AAEE	
CON=C1CNC[C@@H]1N	255962216	AINPUVPAXYDIOO-BYPYZUCNSA-N	129.163	-1.081	30	10	AAEE	
N#C[C@H](N)Cn1cnnn1	260916199	UISSYJFVLPFGCU-BYPYZUCNSA-N	138.134	-1.476	30	10	AAEE	
O/N=C1/OC[C@H](O)[C@H](O)[C@H]1O	306278126	VVHMPHDSCSTZAB-NDQZIQLESA-N	163.129	-2.113	30	10	AAEE	
N#CCC1(O)C[C@H](O)C(O)[C@@H](O)C1	306336545	GSTQQOCYIUVVDQ-LHZZQDSXSA-N	187.195	-1.492	30	10	AAEE	
N#Cc1ncn(Cc2nnn[nH]2)n1	307198075	UEZKFXOTIQRLBM-UHFFFAOYSA-N	176.143	-1.289	30	10	AAEE	
CN/C(=N\N)NCc1c[nH]nn1	307300099	BWNHLARMHNQNSZ-UHFFFAOYSA-N	169.192	-1.657	30	10	AAEE	
C#CC(=O)N[C@H]1COCC[C@H]1O	606250285	CGMQRIDCEBUNAJ-NKWVEPMBSA-N	169.180	-1.114	30	10	AAEE	
C#CC(=O)NC[C@@H]1CN(C)CCN1C	606270366	HNBXTJOAKWOLDM-SECBINFHSA-N	195.266	-1.018	30	10	AAEE	
O=C1NC#CN[C-]1N1CCNCC1	642814448	GBDFONDIILNLHG-UHFFFAOYSA-N	179.203	-1.981	30	10	AAEE	
C[C@@H](C=O)N(C)C(=O)c1nnn(C)n1	714668348	YOYJECQPHDZOFG-YFKPBYRVSA-N	197.198	-1.131	30	10	AAEE	
CC(C)N(CC(N)=O)C(=O)C#CCN	717537804	UHTOPBRHGGJKMN-UHFFFAOYSA-N	197.238	-1.329	30	10	AAEE	
C#CC[C@H](CO)NCCOCCO	717698439	FXGOHNMXMNXTOS-SECBINFHSA-N	187.239	-1.031	30	10	AAEE	
C#C[C@@H](CO)NC[C@H](O)COC	718163418	GVZAEXKSDPUYEI-YUMQZZPRSA-N	173.212	-1.423	30	10	AAEE	
CN1C#C[C-](CN2CC3(CNC3)C2)N1	885604006	BZZVKBNRYUPZIS-UHFFFAOYSA-N	191.258	-1.166	30	10	AAEE	
C#CC(=O)N[C@@H]1C(=O)NC[C@@H]1C(=O)O	885799466	SAAPPZFXOXIBFB-NJGYIYPDSA-N	196.162	-2.065	30	10	AAEE	
C=C(CO)C(=O)N[C@H](C#N)CO	1556607212	CMDGYQJWTLXCOX-ZCFIWIBFSA-N	170.168	-1.464	30	10	AAEE	
C[C@@H]1NC[C@]1(O)C=O	1879946522	HMWCOBGBOJSKQB-WHFBIAKZSA-N	115.132	-1.092	30	10	AAEE	
Cn1nnnc1C(N)=NO	1880095392	KNVDPSZWSSDQRQ-UHFFFAOYSA-N	142.122	-1.695	30	10	AAEE	
O=CCN1CC[C@@H](O)[C@@H](O)C1	1880341922	SWRIZWQRTSDNSZ-RQJHMYQMSA-N	159.185	-1.387	30	10	AAEE	
C#CC1(F)CN(C[C@@H](O)CN)C1	1880596930	ARINTKTVHJMCBJ-ZETCQYMHSA-N	172.203	-1.037	30	10	AAEE	
C#C[C@@]1(OC[C@@H](O)CO)CCNC1	1881942862	SRJRAIAXYWPUMA-DTWKUNHWSA-N	185.223	-1.279	30	10	AAEE	
C#C[C@H]1C[C@@H](NC(=O)[C@@H](O)CN)C1	1882393636	GULHSMBAFOEAOC-RNJXMRFFSA-N	182.223	-1.166	30	10	AAEE	
C=C[C@@H](O)CN1CC(NC(N)=O)C1	1883344207	IRDYBBVAXBZGTG-SSDOTTSWSA-N	185.227	-1.114	30	10	AAEE	
N#CCCN1CC2(C1)OC[C@H](O)[C@H]2O	1886165664	AXDRJSJFUDEYPV-JGVFFNPUSA-N	198.222	-1.294	30	10	AAEE	
C#CCNC(=O)CNC[C@@H](N)C(=O)O	1887686970	HSINSTUEVKRBAX-ZCFIWIBFSA-N	199.210	-2.263	30	10	AAEE	
C#CC1CN(C(=O)[C@]2(N)C[C@@H](O)C2)C1	1890287575	PNYSYYMPLXKUNA-WAAGHKOSSA-N	194.234	-1.070	30	10	AAEE	
C=C[C@H](O)CN1C[C@H](O)CC12CNC2	1891293229	OQNJWMMCNLUIIG-DTWKUNHWSA-N	198.266	-1.058	30	10	AAEE	
C#CC[C@@H](N)C1(O)CS(=O)(=O)C1	1929527855	UJTUFDCNHHEHGT-ZCFIWIBFSA-N	189.236	-1.504	30	10	AAEE	
N#C[C@@H](CN)N1CCNCC1	1931202781	WDHSANLPCFZJSO-SSDOTTSWSA-N	154.217	-1.258	30	10	AAEE	
CC#CCCNC(=O)[C@H](N)CO	1931764499	GLJNTKFWYSNHAW-SSDOTTSWSA-N	170.212	-1.164	30	10	AAEE	
NCC#CC(=O)OC[C@H]1COCCO1	1933313058	LGUBXNZYYCPPFT-MRVPVSSYSA-N	199.206	-1.093	30	10	AAEE	
CNCCN=c1[nH]cnc(N)c1C#N	1957143126	ZYHAUWJCJQCBBH-UHFFFAOYSA-N	192.226	-1.016	30	10	AAEE	
CO[C@H]([C@@H](O)C=O)[C@H](O)[C@@H](C)O	3650246	MPQBLCRFUYGBHE-XZBKPIIZSA-N	178.184	-1.697	30	10	AAEE	
CN(CC(N)=O)/C(N)=N/O	52833667	BSWCIBUQXPYOKW-UHFFFAOYSA-N	146.150	-1.893	30	10	AAEE	
C[C@H](C/C(N)=N/O)NCC(N)=O	70604547	VMFNAZZURSKQEW-SCSAIBSYSA-N	174.204	-1.414	30	10	AAEE	
O=C[C@@H]1CN1CC(=O)O	95922250	IQQNHXNYYWCEEW-VKZKZBKNSA-N	129.115	-1.046	30	10	AAEE	
O=C[C@@H](O)C(O)[C@H](O)C=O	138609007	CGIVHSMOEAEFQI-QWWZWVQMSA-N	148.114	-2.533	30	10	AAEE	
C#CCNC1=NC(=O)C(=O)N1	215804358	URHKHERUKAIFHT-UHFFFAOYSA-N	151.125	-1.778	30	10	AAEE	
CNC(=O)NC(=O)[C@H](C#N)NC(C)=O	238345482	XEVCZENFCOTWLH-YFKPBYRVSA-N	198.182	-1.530	30	10	AAEE	
N#C[C@](N)(C(N)=O)S(=O)(=O)O	238547266	HONBPWHGODOZMU-GSVOUGTGSA-N	179.157	-2.462	30	10	AAEE	
N#CCCN[C@@H](CC(N)=O)C(=O)O	238555337	WLMYHBKBXYDTEC-YFKPBYRVSA-N	185.183	-1.182	30	10	AAEE	
N[C@@H]([C@H](O)C=O)[C@H](O)[C@H](O)CO	255972165	FOEXHEVNPRRHDY-ARQDHWQXSA-N	179.172	-3.412	30	10	AAEE	
N#C[C@H]1CNC(=O)CS1(=O)=O	261156364	URHVXUZFEQTIPU-BYPYZUCNSA-N	174.181	-1.577	30	10	AAEE	
C=CCN[C@H]1OC[C@H](O)[C@H](O)[C@H]1O	306721751	PBWOTFVHVPUBLL-HSNKUXOKSA-N	189.211	-1.799	30	10	AAEE	
C/N=C(\NC)NC[C@H]1CNC(=O)C1	307241074	HMTUTPBHKANJOR-ZCFIWIBFSA-N	184.243	-1.083	30	10	AAEE	
C#C[C@H](CN1CCOCC1)NN	307450942	PCWIWAMSJCZZSG-MRVPVSSYSA-N	169.228	-1.216	30	10	AAEE	
C=CC[C@H](N)C(=O)N1CC(C(N)=O)C1	382058998	KMPHQAPREIJHRM-ZETCQYMHSA-N	197.238	-1.167	30	10	AAEE	
CN1C(=O)C(=NO)[C@H](N)N(C)C1=O	382571656	OPTBJCNKLFJJCC-SCSAIBSYSA-N	186.171	-1.375	30	10	AAEE	
C#C[C@H](CO)NC1=C=NNN1C	642822153	SJEWBBZLGYXYDU-ZCFIWIBFSA-N	166.184	-1.554	30	10	AAEE	
CN1C#CN[C-]1CN1NN=C=C1N	642869826	KJMRCDLXAMWRTI-UHFFFAOYSA-N	177.191	-1.866	30	10	AAEE	
C=C[C@H](N[C@@H](C)[C@@H](O)CO)C(=O)O	698900584	QTOGDMFZYMSYTF-ACZMJKKPSA-N	189.211	-1.043	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H]1CNC[C@@H]1C	718150331	LSDMAXISRGKFGK-YIZRAAEISA-N	196.250	-1.048	30	10	AAEE	
C#CCNC(=O)[C@H](C)N[C@H](C#C)CO	718173988	VYJZLYAZRCICTM-DTWKUNHWSA-N	194.234	-1.292	30	10	AAEE	
C#C[C@@H](CO)N[C@@H]1CC(=O)N(C)C1=O	718178185	MJFKZPBPMIPBQC-NKWVEPMBSA-N	196.206	-1.673	30	10	AAEE	
N[C@@H](CO)CN=C1NC(=O)C(=O)N1	722139596	UMXFIBXHSNEQSX-GSVOUGTGSA-N	186.171	-3.092	30	10	AAEE	
CN1CC(NC[C]2C#CNN2)C1	885195111	YIMBVFAFLZQCBV-UHFFFAOYSA-N	165.220	-1.509	30	10	AAEE	
O=C(N[C@H]1C[C@H]1CO)[C]1C#CNN1	885199702	UXWATJICTZJUTD-FSPLSTOPSA-N	180.187	-1.916	30	10	AAEE	
O[C-]1NC#CN/C1=N/C[C]1C#CON1	885206538	YWWWLHPJXXTPND-UHFFFAOYSA-N	190.162	-1.614	30	10	AAEE	
CC1=N[C-](N2C[C@H](O)[C@@H](O)C2)NC#C1	885756202	KFVSGKPADMFIPB-YUMQZZPRSA-N	194.214	-1.504	30	10	AAEE	
N#C[C@H](CO)NC(=O)Cn1cncn1	1556608028	XXTHJFXVIODXIM-ZCFIWIBFSA-N	195.182	-1.721	30	10	AAEE	
C#CCNC(=O)[C@@H](O)CN	1880007654	RBDUFMSQCBLVCM-YFKPBYRVSA-N	142.158	-1.945	30	10	AAEE	
C#CC(=O)[C@@]1(O)CN[C@@H]1C	1880043708	GEOZFKGQOABPRQ-IYSWYEEDSA-N	139.154	-1.089	30	10	AAEE	
C=C[C@H](N)C(=O)NC[C@H](C)O	1880297001	JJAYXMSCGAYEQA-WDSKDSINSA-N	158.201	-1.003	30	10	AAEE	
O=CCN1CC[C@H](O)[C@@H](O)C1	1880341919	SWRIZWQRTSDNSZ-BQBZGAKWSA-N	159.185	-1.387	30	10	AAEE	
C#CC1(O[C@@H]2CCNC2=O)CNC1	1881943437	XEHIULADLPYSFV-SSDOTTSWSA-N	180.207	-1.133	30	10	AAEE	
NC[C@@]1(CC#CCO)COC[C@H]1O	1882760334	HEODXSSHAZHDRC-BDAKNGLRSA-N	185.223	-1.292	30	10	AAEE	
OCC#CCNC[C@@H]1CNCCO1	1883928861	RFJDNSJZAUONNH-SECBINFHSA-N	184.239	-1.440	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H](C)c1nn[nH]n1	1886052883	NFKWGFVBYNXSMO-RFZPGFLSSA-N	196.214	-1.110	30	10	AAEE	
C=C[C@H](N)C(=O)N1CCCNC(=O)C1	1886066050	GCDGWLHDCZCFEX-ZETCQYMHSA-N	197.238	-1.152	30	10	AAEE	
O=C(O)[C@@H]1COC[C@@H]1C(=O)NO	1887854139	AJXACADRABSDLQ-IUYQGCFVSA-N	175.140	-1.161	30	10	AAEE	
C=CC1(O)CN(C(=O)C2(N)COC2)C1	1891959395	CVWFSRXVRPHSQA-UHFFFAOYSA-N	198.222	-1.527	30	10	AAEE	
C#CCN[C@](CN)(COC)C(=O)O	1893320776	JFVQSAODPUGBMU-MRVPVSSYSA-N	186.211	-1.362	30	10	AAEE	
O=CCCN1CC(CO)(CO)C1	1914970515	DAVMWSOKZJKVRS-UHFFFAOYSA-N	173.212	-1.138	30	10	AAEE	
C#CC1(O)CN(C(=O)CN)C1	1917124892	QDOHTWHTTRPCOJ-UHFFFAOYSA-N	154.169	-1.848	30	10	AAEE	
C[C@@](O)(CN)CN1CCO[C@@H](C#N)C1	1930181355	OJYVMUKKOYSMPP-DTWKUNHWSA-N	199.254	-1.080	30	10	AAEE	
C#C[C@H](N)Cc1nn[nH]n1	1951578237	XCVZPSOFZAGLNC-BYPYZUCNSA-N	137.146	-1.297	30	10	AAEE	
CN(O)C(=O)[C@H](N)C1COC1	1953258989	NIDKJSYZZYMDIV-RXMQYKEDSA-N	160.173	-1.192	30	10	AAEE	
C#CC(=O)[C@]1(N)CCS(=O)(=O)C1	1953710605	YAEYUNIJWSHHMN-ZETCQYMHSA-N	187.220	-1.295	30	10	AAEE	
OCC#CCN1C[C@@H]2C[C@H]1[C@H](O)[C@@H]2O	1955549474	QJMCXOOFJDFTSZ-QEYWKRMJSA-N	197.234	-1.592	30	10	AAEE	
CNCCN(C)C(=O)NCC#CCO	1956386720	ZWWWTRJVGYBDDK-UHFFFAOYSA-N	199.254	-1.157	30	10	AAEE	
C#CCN1CCN2C(=O)[C@H](N)C[C@@H]2C1	1957068151	WUQFZMJTNPYLSF-RKDXNWHRSA-N	193.250	-1.137	30	10	AAEE	
C[C@H](C#N)C(=O)NC[C@H]1CNC[C@H]1O	1957290407	XDOJSBXFXGDQML-BWZBUEFSSA-N	197.238	-1.157	30	10	AAEE	
C#CCN1C[C@H](O)[C@@H](O)[C@@H]1COC	2209152949	XJHFNEFULPHXTD-CIUDSAMLSA-N	185.223	-1.328	30	10	AAEE	
C[C@@H](O)[C@@H](O)[C@@H]([C@@H](O)C=O)N(C)C	6036998	IJUPCLYLISRDRA-ULAWRXDQSA-N	191.227	-1.782	30	10	AAEE	in-vitro
C[C@@H](C#N)S(=O)(=O)NCCO	83919888	ZBEJDSUPDVKIRO-YFKPBYRVSA-N	178.213	-1.190	30	10	AAEE	
N#CN=C1N[C@@H](O)[C@@H](O)N1	104695909	UZXYVYPKVZIXFS-WSOKHJQSSA-N	142.118	-2.347	30	10	AAEE	
N#CC[C@H](N)C(N)=O	146290632	JWQGLHCLFDIMHE-VKHMYHEASA-N	113.120	-1.287	30	10	AAEE	
CCN/C(=N/N)N1CCNC(=O)CC1	165315823	NDXOFZZGIYIFKX-UHFFFAOYSA-N	199.258	-1.353	30	10	AAEE	
N#C[C@H]1CC(=O)NN1	215726422	ACNYKAWQUYWIKE-GSVOUGTGSA-N	111.104	-1.097	30	10	AAEE	
C#CC(=O)N1CC[C@](O)(C(=O)O)C1	307592391	DXJZYRVPYOAXGT-MRVPVSSYSA-N	183.163	-1.332	30	10	AAEE	
C#CC(=O)Nc1cnn(CC(N)=O)c1	606264568	MUWCANGPNHOWPK-UHFFFAOYSA-N	192.178	-1.060	30	10	AAEE	
CC(=O)C(=NOCC(N)=O)C(N)=O	606526565	WPNAFLVAOCTDFX-UHFFFAOYSA-N	187.155	-2.081	30	10	AAEE	
C=C[C@H](CO)N1C[C@H](N)C1=O	718119910	YLXUGKHEFHHJCO-RITPCOANSA-N	156.185	-1.297	30	10	AAEE	
C#C[C@H](CO)NC[C@H](O)CN(C)C	718173298	QOGOOZWDUYJRKL-BDAKNGLRSA-N	186.255	-1.507	30	10	AAEE	
C#CCNC(=O)CN1CC[C@H]1C(N)=O	757149126	VJHFOXHYSPJGCX-ZETCQYMHSA-N	195.222	-1.705	30	10	AAEE	
N[C@@H](CO)[C]1NO/C(=C2/C#CN=N2)N1	885212635	AKGSTIOJEMTDSX-CFISNRRBSA-N	194.174	-1.484	30	10	AAEE	
CC1=C([C@@H]2NNC(=O)[C@@H]2C)NC#CN1	885593902	DXUWMRDWEZSCGW-IYSWYEEDSA-N	192.222	-1.032	30	10	AAEE	
CN1NN=C=C1C(=O)[C@@H]1CNCCO1	885802832	QYEDIPGEJYRJQR-ZETCQYMHSA-N	196.210	-1.538	30	10	AAEE	
CC#CC(=O)NCc1nc(CO)n[nH]1	1641007224	FXIVPGBPRVEYPK-UHFFFAOYSA-N	194.194	-1.064	30	10	AAEE	
C#CCN[C@@H](C)CNC(=O)C(N)=O	1714266925	AULXGMPSMQOHJS-LURJTMIESA-N	183.211	-1.801	30	10	AAEE	
C=C[C@@H](N)C(=O)NOCC(N)=O	1880951789	QFZLNQQQEXJEER-SCSAIBSYSA-N	173.172	-1.967	30	10	AAEE	
C=CC1(O)CN(C(=O)CNOC)C1	1883354840	IFAHYKPFTJJCEY-UHFFFAOYSA-N	186.211	-1.103	30	10	AAEE	
C=C1CC(N)(C(=O)NCC(N)=O)C1	1883705331	QTLXQLKRFAPEEY-UHFFFAOYSA-N	183.211	-1.365	30	10	AAEE	
C#CC#CCNC(=O)[C@H](O)C(C)(C)N	1884551668	TXHWIKWSDCABDW-QMMMGPOBSA-N	194.234	-1.163	30	10	AAEE	
O=CCN1C[C@H]2CS(=O)(=O)[C@@H]2C1	1887083657	GYBSPLWWYYEEFZ-NKWVEPMBSA-N	189.236	-1.086	30	10	AAEE	
C=C(CCN)CN=c1[nH]c(=N)[nH]n1C	1893348861	SKIOCFMAHRBWHG-UHFFFAOYSA-N	196.258	-1.034	30	10	AAEE	
CCNC(=NC)NCC(N)=O	1924596469	OYKTUAOUSMHRHK-UHFFFAOYSA-N	158.205	-1.343	30	10	AAEE	
CN[C@]1(C#N)COC[C@@H]1N	1930130430	JIGCVUQSAXCWPN-NTSWFWBYSA-N	141.174	-1.174	30	10	AAEE	
C#CCNC(=O)CC[C@@H](O)CN	1953355732	BSBCCXCJGGTEDP-SSDOTTSWSA-N	170.212	-1.164	30	10	AAEE	
C#CCOC(=O)CN1CC(N)C1	1953671634	XXJGDFXTPGNGNF-UHFFFAOYSA-N	168.196	-1.194	30	10	AAEE	
C[C@H](C#N)C(=O)NC[C@H](N)CO	1953753891	DFLJFWRLIFKVOG-RITPCOANSA-N	171.200	-1.418	30	10	AAEE	
C[C@H](O)[C@H](CO)NC(=O)C#CCN	1954185615	HIGMOCWJQKNAEI-BQBZGAKWSA-N	186.211	-2.194	30	10	AAEE	
C=C(CO)CN1CC(O)(C(N)=O)C1	1954824718	DNSCHKSFZRCFCU-UHFFFAOYSA-N	186.211	-1.933	30	10	AAEE	
N#CC1CN(C(=O)C2(CO)CNC2)C1	1956814568	UDBBWUKURQIEAE-UHFFFAOYSA-N	195.222	-1.450	30	10	AAEE	
C#C[C@@]1(O)CCN(CC2(N)COC2)C1	1957033150	IWWWHBCWHGGHAK-SNVBAGLBSA-N	196.250	-1.216	30	10	AAEE	
N#CCONC(=O)[C@H]1CC[C@H](O)CN1	2241251578	KEIJTIDKRHKTJC-NKWVEPMBSA-N	199.210	-1.329	30	10	AAEE	
CN1CC[C@@H](NCC(=O)NCC#N)C1	42547499	QTFAVEMAEUIASP-MRVPVSSYSA-N	196.254	-1.080	30	10	AAEE	
N/C(=N/O)N1CC[C@H](O)C1	61714107	XPTMYSRXILANSI-BYPYZUCNSA-N	145.162	-1.243	30	10	AAEE	
NC(=O)CNCCCC/C(N)=N/O	70604549	KNYIZOFIRRXUSM-UHFFFAOYSA-N	188.231	-1.022	30	10	AAEE	
N[C@@H](CS)C(=O)NCCO	83339772	OLUGPPHWEUTWCY-BYPYZUCNSA-N	164.230	-1.648	30	10	AAEE	
O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O	100299188	IAJILQKETJEXLJ-KKQCNMDGSA-N	194.139	-3.287	30	10	AAEE	endogenous,in-vitro
CCOC(=O)C(=O)/C=C(\N)CO	117690663	ZOPHPWIYDGESSY-HYXAFXHYSA-N	173.168	-1.047	30	10	AAEE	
CN(CC=O)S(N)(=O)=O	150134471	NQMGTBXMZMCUDP-UHFFFAOYSA-N	152.175	-1.679	30	10	AAEE	
O=CC[C@H](C=O)[C@@H](O)C=O	238722518	ILMBFXWSSDOPLB-RITPCOANSA-N	144.126	-1.050	30	10	AAEE	
C/C(=N\N)[C@H]1C(=O)NC(=O)N(C)C1=O	306166009	BAIJZSMGLFIBIZ-BNTYAIEMSA-N	198.182	-1.355	30	10	AAEE	
CN1C[C@H](NC/C(N)=N/O)CC1=O	307479370	JNKAAKOSIPAVRN-RXMQYKEDSA-N	186.215	-1.447	30	10	AAEE	
CO[C@H](C=O)[C@H](O)[C@H](OC)[C@@H](C)O	308113997	RSLLMRKKPRKJNB-OOJXKGFFSA-N	192.211	-1.043	30	10	AAEE	
NNOC(=O)CCn1ccncc1=O	379519907	COOSJAORCCUFDP-UHFFFAOYSA-N	198.182	-1.445	30	10	AAEE	
O=C[C@H](O)[C@H](O)[C@@H](F)[C@H](O)CO	387659892	GCEGLMFBNPWYQO-VANKVMQKSA-N	182.147	-2.402	30	10	AAEE	
N#CC1(NC(=O)c2nn[nH]n2)CC1	575535964	ZMMLPQDJLNRNPW-UHFFFAOYSA-N	178.155	-1.014	30	10	AAEE	
C[C@H](C(=O)NC(N)=O)N(C)CC=O	714687950	LTPLCEWCKFFRSA-RXMQYKEDSA-N	187.199	-1.300	30	10	AAEE	
N#CCNC(=O)[C@H]1OCC[C@H]1CN	715296219	UOLCXFQCSNUXIH-BQBZGAKWSA-N	183.211	-1.010	30	10	AAEE	
C#CC[C@@H](O)CNC(=O)[C@H](N)CC#C	717915961	KJNCJINAUFCOOS-RKDXNWHRSA-N	194.234	-1.163	30	10	AAEE	
C#C[C@@H](CO)NC1CNC1	718200391	AROCZFCUIGCXPV-LURJTMIESA-N	140.186	-1.458	30	10	AAEE	
COC[C@@H]1CNCCN1[C]1NC#CN1	885216046	BUUNXDKBDRKROG-QMMMGPOBSA-N	195.246	-1.535	30	10	AAEE	
C[C@H](O)[C@@H](O)[C-]1C#CN(C)N1	885255530	OFEJBLOKSJHDHY-CAHLUQPWSA-N	155.177	-1.329	30	10	AAEE	
CN1N=C=C(CN2C#CNC2=C=N)N1	885520423	WAWLHWAXWCUJQH-UHFFFAOYSA-N	188.194	-1.182	30	10	AAEE	
NC1=C=C(O)/C(=C2\NNC(=O)N2)C#C1	885589589	QDPVNBXPSOCTOZ-ALCCZGGFSA-N	190.162	-1.084	30	10	AAEE	
C[C@H](N)C1=N/C(=C2\C#CN(C)N2)NO1	885614962	YHKVMKQRHMFYST-KIYVOPAJSA-N	193.210	-1.153	30	10	AAEE	
C[C@@H]1CN(C(=O)[C-]2C#CON2)C[C@@H]1N	885758909	OUECEDJUHAXCCX-RQJHMYQMSA-N	194.214	-1.180	30	10	AAEE	
C=C[C@@H](N)C(=O)NC[C@H]1CNC(=O)C1	1886075604	TVIMXPPZLPAKPU-RNFRBKRXSA-N	197.238	-1.248	30	10	AAEE	
CC#CCN1CC2(C1)OC[C@@H](O)[C@H]2O	1886166443	MCOGQOWZRHUURW-RKDXNWHRSA-N	197.234	-1.184	30	10	AAEE	
C=CC1(O)CN(C[C@@H](O)CC(=N)N)C1	1903968385	RQYCSSDSNDXAMG-ZETCQYMHSA-N	199.254	-1.094	30	10	AAEE	
C[C@@H](C=O)N1CC(CO)(CO)C1	1914970631	GJIDHDJWFOFJAR-ZETCQYMHSA-N	173.212	-1.140	30	10	AAEE	
N#CCC1CN(C(=O)C(N)=O)C1	1923837710	ORMCAURGBBBDDI-UHFFFAOYSA-N	167.168	-1.156	30	10	AAEE	
C#C[C@H](NC)C1(O)COC1	1929308196	XVBBFTARLNWGCS-LURJTMIESA-N	141.170	-1.031	30	10	AAEE	
N#CCONC(=O)[C@H]1[C@@H]2OCCN[C@@H]21	1930367800	LGXQHEGQZSWCIM-QYNIQEEDSA-N	197.194	-1.455	30	10	AAEE	
NCCOCCOCC#CCO	1934398846	HABBFYABTSMCDK-UHFFFAOYSA-N	173.212	-1.026	30	10	AAEE	
CN1CC(=O)N(CC#CCO)CC1=O	1934401209	OCDZPAFXRKTZJO-UHFFFAOYSA-N	196.206	-1.717	30	10	AAEE	
O=C[C@H](O)[C@]1(C(=O)O)C[C@@H](O)CN1	1954812041	DKNSEUPXQXVUBV-ZDLURKLDSA-N	189.167	-2.276	30	10	AAEE	
N#CCNC(=O)C(=O)N[C@H]1C[C@H]1CO	1955085618	GVKZWSKGDKPESO-WDSKDSINSA-N	197.194	-1.877	30	10	AAEE	
N#CCONC(=O)C[C@@H]1CNC[C@@H]1O	1957226872	WLQHYSHXCKSPSK-RQJHMYQMSA-N	199.210	-1.472	30	10	AAEE	
C#CC(CO)(CO)Nc1nccnn1	2242273125	NSXSGZOXEIVECD-UHFFFAOYSA-N	194.194	-1.360	30	10	AAEE	
CCc1nn[nH]c1CNC(=NC)NN	2242275397	UMVNQIFULKFLOL-UHFFFAOYSA-N	197.246	-1.094	30	10	AAEE	
C[C@@H](N)C#CC(=O)NC(N)=O	2297009606	IENKFSHTZPTODN-SCSAIBSYSA-N	155.157	-1.468	30	10	AAEE	
O=C[C@@H](O)[C@@H](O)CC(=O)C(=O)O	1529842	IMUGYKFHMJLTOU-WVZVXSGGSA-N	176.124	-2.049	30	10	AAEE	in-vitro,metabolite
Nc1cn(CC(=O)NO)cn1	36438431	CQQGYYCDNAAKJF-UHFFFAOYSA-N	156.145	-1.029	30	10	AAEE	
C[C@H](NC(=O)[C@@H](N)CS)C(=O)O	40439556	HAYVTMHUNMMXCV-IMJSIDKUSA-N	192.240	-1.167	30	10	AAEE	endogenous,in-man
C#CCN1CC(=O)N[C@@H](C)C1=O	83097300	PMVVGKNDWLUJIC-LURJTMIESA-N	166.180	-1.034	30	10	AAEE	
O=C(O)/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O	105561033	RKNWFOYVGFNOMG-XLNBVVSQSA-N	184.147	-1.142	30	10	AAEE	
C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](N)C=O	150094929	NTBYIQWZAVDRHA-VANKVMQKSA-N	163.173	-2.385	30	10	AAEE	
COC[C@@H](C)N/C(=N\N)NN(C)C	165582765	CJOSRXCMJUAQTO-ZCFIWIBFSA-N	189.263	-1.093	30	10	AAEE	
N#CC[n+]1cc(=N)o[nH]1	205362265	CAKPKEMHXDODAL-UHFFFAOYSA-N	125.111	-1.102	30	10	AAEE	
CN1C[C@@H](C=O)C(=O)NC1=O	209284301	OEBBRVIXYZRFBO-BYPYZUCNSA-N	156.141	-1.017	30	10	AAEE	
CN/C(N)=[N+](/O)S(=O)(=O)O	238310277	HIFWEPHHTPQOOK-UHFFFAOYSA-O	170.170	-2.275	30	10	AAEE	
CO[C@@H](O)C#CCOC(=O)C#CCO	238386759	UCVRBIHFKSFJOK-MRVPVSSYSA-N	198.174	-1.507	30	10	AAEE	
N#CC(=O)N[C@H]1CCS(=O)(=O)C1	258640983	FCTDBKFPFOBZFW-YFKPBYRVSA-N	188.208	-1.187	30	10	AAEE	
N#C[C@@H]1NC(=O)CO[C@H]1C(N)=O	260520798	MNHSBPHIZWGLKT-WVZVXSGGSA-N	169.140	-2.121	30	10	AAEE	
OCC[C@H](O)C#C[C@H](O)CCO	379318317	KKPLECORRNXQNL-OCAPTIKFSA-N	174.196	-1.524	30	10	AAEE	
C=CCONC[C@@H](N)C(N)=O	387161210	DMPLFXXRQPQOHA-RXMQYKEDSA-N	159.189	-1.494	30	10	AAEE	
CCNC[C-]1C#CC(=O)NN1	642821915	YEXBYQCQMUQTRS-UHFFFAOYSA-N	152.177	-1.234	30	10	AAEE	
CCONC(=O)[C-]1C#CC(=O)NN1	642835266	BOHNQIHEQVQNLA-UHFFFAOYSA-N	182.159	-1.776	30	10	AAEE	
C#CCNC[C@@H](O)Cc1cn(C)nn1	696055714	ZSVQNXYUUCOWAD-VIFPVBQESA-N	194.238	-1.059	30	10	AAEE	
Cn1ncc(C#C[C@@]2(O)CCNC2)n1	708141626	SYQQLMGERARKBD-SECBINFHSA-N	192.222	-1.109	30	10	AAEE	
N#CCN1CC[C@H](O)[C@@H](O)C1	710005817	FXPOMRDJBJOADP-BQBZGAKWSA-N	156.185	-1.063	30	10	AAEE	
CN(CC=O)Cc1nn[nH]n1	714614334	BDWKYRRIESMMOT-UHFFFAOYSA-N	155.161	-1.170	30	10	AAEE	
Nc1n[nH]c(NCC#CCO)n1	717486660	MEWNLHIJKXFWJS-UHFFFAOYSA-N	167.172	-1.206	30	10	AAEE	
CC1=C(CN2NN=C=C2N)NC#CN1	885559160	TXUOULLKOWBOAF-UHFFFAOYSA-N	190.210	-1.466	30	10	AAEE	
CN(CCO)C(=O)[C-]1NC#CN=C1N	885802753	HXFBACQGPBFTGY-UHFFFAOYSA-N	195.202	-2.152	30	10	AAEE	
CON=CC(=O)N[C@H](C#N)CO	1329326913	YVQXTCKDIAKXHN-RXMQYKEDSA-N	171.156	-1.381	30	10	AAEE	
N#CCNC(=O)[C@@H](O)CN	1880007624	QPPWNWCILYCKTK-BYPYZUCNSA-N	143.146	-2.054	30	10	AAEE	
C#C[C@@H](C)N(C)C(=O)[C@H](O)CN	1880597036	BRVZXRQFAKGIRH-RNFRBKRXSA-N	170.212	-1.214	30	10	AAEE	
NCC#CC(=O)N[C@@H]1[C@@H]2CCO[C@H]21	1881720583	FFRGRBRBYPRNAX-NBEYISGCSA-N	180.207	-1.148	30	10	AAEE	
C=C[C@@H](N)C(=O)NCCCC(N)=O	1882533967	GPQZYMJOIDJZBE-ZCFIWIBFSA-N	185.227	-1.119	30	10	AAEE	
C#CCC(=O)N1C[C@H](O)C[C@@H](O)C1	1882572579	PVYUGKBPCVSHPO-HTQZYQBOSA-N	183.207	-1.036	30	10	AAEE	
C#CC(=O)N1C[C@@H](O)CC12CNC2	1882723940	IHVGPNOADGKIFO-ZETCQYMHSA-N	180.207	-1.445	30	10	AAEE	
C#CC#CCNC(=O)C1(CN)COC1	1887244919	MEKFSXVUTMOLPP-UHFFFAOYSA-N	192.218	-1.286	30	10	AAEE	
CO[C@H]1C[C@H]1CN=C1NCC(O)CN1	1887319795	QRQBNMHFLFEUQI-XPUUQOCRSA-N	199.254	-1.069	30	10	AAEE	
N#Cc1cn(OCCO)c(=O)nc1O	1888307865	JZXIUIMONVWJBJ-UHFFFAOYSA-N	197.150	-1.759	30	10	AAEE	
C[C@@]1([C@@H](C#N)NCCO)COCCN1	1900319869	TVWMNDHDPTYMPG-BDAKNGLRSA-N	199.254	-1.161	30	10	AAEE	
CN=C(NC)N1CC[C@@H](NC(N)=O)C1	1921807143	SNXPUQGBCVMDLE-ZCFIWIBFSA-N	199.258	-1.066	30	10	AAEE	
O=C(NO)C1(O)CCNCC1	1923806944	WSZDYEMVUGSPDM-UHFFFAOYSA-N	160.173	-1.394	30	10	AAEE	
N#C[C@]1(N)COC[C@@H]1N	1930130674	KTXQIHVLUGWBJD-WHFBIAKZSA-N	127.147	-1.435	30	10	AAEE	
N#CCN1C[C@H](N)C[C@@H](C(N)=O)C1	1931172892	GZLBZVMTCBSONI-RNFRBKRXSA-N	182.227	-1.356	30	10	AAEE	
C#CCC(=O)N(CCN)CCN	1931897644	OOMVAFIOKJTIHN-UHFFFAOYSA-N	169.228	-1.244	30	10	AAEE	
C#CCN(CCO)C(=O)C(=O)O	1933492889	MIDFYSMQIYNWHR-UHFFFAOYSA-N	171.152	-1.475	30	10	AAEE	
NC[C@H](S)[C@@H](O)CO	1951805668	NVWHGXGBUUKCMK-IMJSIDKUSA-N	137.204	-1.403	30	10	AAEE	
O=C(NO)C1[C@H]2CS(=O)(=O)C[C@H]12	1953752087	QOGHCNWDQXROHP-IMJSIDKUSA-N	191.208	-1.218	30	10	AAEE	
N#CC1CN(C(=O)CNC(=O)CN)C1	1956213161	KAHDNLANWRQKDP-UHFFFAOYSA-N	196.210	-1.957	30	10	AAEE	
N#CCONCCOCC(N)=O	2209097421	DSOOTLXPAFNQRB-UHFFFAOYSA-N	173.172	-1.467	30	10	AAEE	
C#CCO[C@@H](CO)[C@H](N)COC	2241626360	GRCZYDIKQRBSSV-SFYZADRCSA-N	173.212	-1.029	30	10	AAEE	
CC(=O)OC[C@]1(O)C(=O)C=C[C@H]1O	13327950	DVJGIZJCFYOLFM-HTRCEHHLSA-N	186.163	-1.220	30	10	AAEE	
C#CC(=O)N[C@@H]1C[C@H]1N	36234121	KVHCROPBACYVRS-RFZPGFLSSA-N	124.143	-1.165	30	10	AAEE	
C#CCN1CCN(C(=O)CN)CC1	37822761	HHJYFQFQGOHHOD-UHFFFAOYSA-N	181.239	-1.278	30	10	AAEE	
N#CCSCC(=O)NCC(N)=O	84736844	QKMNBCQYQVOOHE-UHFFFAOYSA-N	187.224	-1.155	30	10	AAEE	
O=C[C@H](O)[C@@H](O)C(=O)O	100190505	JYPFTOPPKDHQEW-STHAYSLISA-N	134.087	-2.008	30	10	AAEE	in-vitro
C[C@@H]1NC(=O)[C@@H]([N+](=O)[O-])[C@@H]1O	139305293	LITXVRZIJVOAQR-YVZJFKFKSA-N	160.129	-1.489	30	10	AAEE	
C[C@@H](O)[C@H](O)[C@H](O)[C@@](N)(O)C=O	139599598	BANSZXXJENVRAT-VANKVMQKSA-N	179.172	-3.065	30	10	AAEE	
NC(N)=N[C@@H]1CO[C@@H](O)[C@@H]1O	214278098	WRNAJHNCBUTDEN-BXXZVTAOSA-N	161.161	-2.662	30	10	AAEE	
O=C[C@H](O)C(=O)[C@@H](O)CO	224625126	VLORFYJTOOVTFQ-IMJSIDKUSA-N	148.114	-2.532	30	10	AAEE	
C#CCC(=O)N1C[C@H](O)[C@@H](O)C1	236571489	NINFWYZMKUFWBI-BQBZGAKWSA-N	169.180	-1.426	30	10	AAEE	
COC(C#C[C@@H](O)[C@H](O)CO)OC	238343245	KNXDYXBNFDXMHV-RNFRBKRXSA-N	190.195	-1.677	30	10	AAEE	
C[C@H]1C(=O)N[C@@H](C=O)C(=O)N1C	238470843	HGSMTZWMJAXTBV-WHFBIAKZSA-N	170.168	-1.469	30	10	AAEE	
NC(=S)N/N=C/[C@@H](O)C(=O)O	238570499	VYFUCEUHGOGRMP-FMOIZUPUSA-N	177.185	-1.749	30	10	AAEE	
C#C[C@H](O)C#C[C@@H](O)C#CC=O	238716992	LQUBWTSKWCXZNR-IUCAKERBSA-N	162.144	-1.453	30	10	AAEE	
C=C[C@@H](O)[C@@H](O)CNO	306399236	FSUDJTXFQDOJIF-UHNVWZDZSA-N	133.147	-1.127	30	10	AAEE	
C#CCNCC(=O)Nc1nncn1C	306729201	CUKYEPFQKUEBMA-UHFFFAOYSA-N	193.210	-1.024	30	10	AAEE	
C#C[C@H](NN)[C@@H]1COCCN1C	575470737	AKMUPDMWIAQFJX-YUMQZZPRSA-N	169.228	-1.218	30	10	AAEE	
N#CCNC(=O)CNN1CCC1	686775403	GHZZWPQUKMBTJA-UHFFFAOYSA-N	168.200	-1.164	30	10	AAEE	
COCC#CCN1CCNC[C@H](O)C1	694919475	ALRBHWDVIFVHPB-JTQLQIEISA-N	198.266	-1.098	30	10	AAEE	
C[C@@]1(C(=O)NO)CNCCO1	710696672	GTJNUJLAICAAHT-LURJTMIESA-N	160.173	-1.130	30	10	AAEE	
C#C[C@H](CO)N[S@](C)=O	718126723	MIAOPCLCXAWHBS-ANLVUFKYSA-N	147.199	-1.136	30	10	AAEE	
C#C[C@@H](CO)NCCS(C)(=O)=O	718162543	AEHRCWPEOCPCQC-ZETCQYMHSA-N	191.252	-1.385	30	10	AAEE	
Cc1nonc1C(=O)N[C@@H](C#N)CO	1330849665	XRWOFEHMJQFJEG-YFKPBYRVSA-N	196.166	-1.008	30	10	AAEE	
C#CC1(OCS(C)(=O)=O)CNC1	1880677416	OTEIRONCWAGJKG-UHFFFAOYSA-N	189.236	-1.020	30	10	AAEE	
C#CCN(C)C(=O)[C@@]1(O)CCNC1	1882572023	IIXJCGFWDAXVMC-SECBINFHSA-N	182.223	-1.198	30	10	AAEE	
C=C[C@H](O)CN1C[C@@H](O)C[C@@H](N)C1	1883344764	XRVUXXGFMFLJAB-VGMNWLOBSA-N	186.255	-1.073	30	10	AAEE	
C#CCN(CC#CC)C(=O)[C@@H](O)CN	1884508041	HQIPLANIJPKLNF-VIFPVBQESA-N	194.234	-1.209	30	10	AAEE	
C=C[C@@H](N)C(=O)N1CC(NC(C)=O)C1	1886055860	WJDPUYPJEODCHG-MRVPVSSYSA-N	197.238	-1.153	30	10	AAEE	
C#CC1(O)CN([C@@H]2CCOC[C@@H]2N)C1	1894042294	YWBFLYBSJDNNLF-DTWKUNHWSA-N	196.250	-1.218	30	10	AAEE	
C#CC[C@H](O)CNC[C@H]1CNCCO1	1899214534	KCVXTKAIWPATTG-VHSXEESVSA-N	198.266	-1.051	30	10	AAEE	
N#C[C@@H](NCCCO)[C@H]1CNCCO1	1899258565	RUTIWRPHSSHSLX-RKDXNWHRSA-N	199.254	-1.161	30	10	AAEE	
CN(O)C(=O)C[C@@H](N)C(=O)O	1913579900	XJLXKMXSHIWYEB-GSVOUGTGSA-N	162.145	-1.364	30	10	AAEE	
N#C[C@@H]1CCN(C(=O)[C@@H](N)CO)C1	1931755862	UQIXILAQNNLZFJ-BQBZGAKWSA-N	183.211	-1.322	30	10	AAEE	
N#CCONC(=O)[C@@H](N)CO	1931771132	VCUZAXHNEQJMGK-BYPYZUCNSA-N	159.145	-2.123	30	10	AAEE	
NOCCCC(=O)NCC#CCO	1935271976	FDZMIXIHYZQQOC-UHFFFAOYSA-N	186.211	-1.231	30	10	AAEE	
CONCC(=O)N(C)O	1953139054	ODQNPAUURICPOP-UHFFFAOYSA-N	134.135	-1.015	30	10	AAEE	
O=C(C[C@H]1CNC[C@H]1O)NO	1953340860	AQTIPHDLZGNQOM-CRCLSJGQSA-N	160.173	-1.538	30	10	AAEE	
C#CCONC(=O)[C@@H](N)[C@@H](C)O	1953764655	MTRWEZIRLFOAFC-RITPCOANSA-N	172.184	-1.625	30	10	AAEE	
C=CCN(C[C@H](N)C(N)=O)OC	2241804110	AMJWRCLJHPMHQR-LURJTMIESA-N	173.216	-1.152	30	10	AAEE	
C#CC[C@H](N)C(=O)NC[C@@H](C)O	83340003	UUYSWOFQIRZOMW-RQJHMYQMSA-N	170.212	-1.166	30	10	AAEE	
C[C@@H](S/C(N)=N/N)C(N)=O	83589874	KWCQCCDBMCFEKQ-UWTATZPHSA-N	162.218	-1.218	30	10	AAEE	
C[C@H](O)CNS(=O)(=O)CC#N	83919922	RYCZPTMIQXAAKK-YFKPBYRVSA-N	178.213	-1.190	30	10	AAEE	
C=C[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	140207826	NBZOJTKGDHDQAS-ULQPCXBYSA-N	176.168	-2.028	30	10	AAEE	
O=CC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	196796495	CWGOBHNFETWIJM-BDVNFPICSA-N	194.183	-2.989	30	10	AAEE	
NC(N)=NCc1nccnc1N	223409520	ZXXWKFWAMKHVRU-UHFFFAOYSA-N	166.188	-1.168	30	10	AAEE	
NC(=O)[C@H]1CCN(CC=O)C1	236203473	OBSCMTFLTWYHBS-LURJTMIESA-N	156.185	-1.008	30	10	AAEE	
C[C@H](C#N)C(=O)Nn1cn[nH]c1=O	307376344	BLIHELHUHRITJF-SCSAIBSYSA-N	181.155	-1.199	30	10	AAEE	
O=C[C@H](O)[C@@H]1OCO[C@@H](CO)[C@H]1O	307496375	IWIYFPQWETYAQT-YTLHQDLWSA-N	192.167	-2.359	30	10	AAEE	
CNCCNC(=O)[C]1C#CNN1	642812924	YRSCDUPXKAAWEU-UHFFFAOYSA-N	167.192	-2.077	30	10	AAEE	
C[C-]1C#CC(N)=C(N2NC#CN2)N1	642873463	SMQIEUFEAOCGMF-UHFFFAOYSA-N	174.187	-1.484	30	10	AAEE	
C=CCNC(=O)N[C@H]1CNC[C@@H]1O	704201988	HPDPDVWOGDPZML-BQBZGAKWSA-N	185.227	-1.196	30	10	AAEE	
C[C@@H](ON)C(=O)NCC#N	708722479	GHANPPXRYKEAKR-SCSAIBSYSA-N	143.146	-1.095	30	10	AAEE	
CNC(=O)CNC(=O)C#CCN	717449792	TXVRWDBFGYNPSW-UHFFFAOYSA-N	169.184	-2.189	30	10	AAEE	
C#CC[C@@H](O)CNC(=O)[C@H](C)ON	717897470	CFDTUMCIPYYWGO-NKWVEPMBSA-N	186.211	-1.234	30	10	AAEE	
O=C(C[C]1C#CNN1)N1CC[C@H](O)C1	885212709	JBZVKHCLTJFRQA-QMMMGPOBSA-N	194.214	-1.430	30	10	AAEE	
CNC(=O)[C@H](C)[N+]1=C=C(CO)NN1	885449621	SJJHJRMPVOERIG-YFKPBYRVSA-O	185.207	-2.298	30	10	AAEE	
C[N+]1=C=C(C(=O)[C@H]2CCCNC2)NN1	885687390	BHLXLJJOIZRYJX-ZETCQYMHSA-N	195.246	-1.226	30	10	AAEE	
CCN(OC)C(=O)[C-]1C#CC(=O)NN1	885841429	ZDUVTGCRHQCARX-UHFFFAOYSA-N	196.186	-1.434	30	10	AAEE	
N#C[C@@H]1CNN2C(=O)CCN[C@@H]12	953067738	YSIDWYBOEBUVNO-IYSWYEEDSA-N	166.184	-1.208	30	10	AAEE	
CC(C)(N)[C@H](O)C(=O)NOCC#N	1881806874	ASJGXBBLYCTZGP-RXMQYKEDSA-N	187.199	-1.344	30	10	AAEE	
C=C(F)CNC(=O)[C@@H](N)CC(N)=O	1882437204	KMFKFOPCSWCDRE-YFKPBYRVSA-N	189.190	-1.212	30	10	AAEE	
C=C[C@@H](N)C(=O)NCC(CO)CO	1882532244	LINSESGXFPMGJD-SSDOTTSWSA-N	188.227	-1.783	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H]1CCNC(=O)C1	1886728131	LNXOYEKYXMCRMA-NKWVEPMBSA-N	197.238	-1.106	30	10	AAEE	
CCN(O)C(=O)C(N)(CO)CO	1892587426	MHZRZKMJIUGTDW-UHFFFAOYSA-N	178.188	-2.094	30	10	AAEE	
C#C[C@H](C)[C@@H](N)[C@H](O)c1nnnn1C	1892640162	UPGLGSWVMXTJGB-XVMARJQXSA-N	195.226	-1.160	30	10	AAEE	
C[C@H](C#N)N1CC(O)(C(N)=O)C1	1915205607	DAIDGAPMZRWVSP-RXMQYKEDSA-N	169.184	-1.570	30	10	AAEE	
C#CCOCCNC1CN(C(N)=O)C1	1917758436	GZUMJAOJSXXMLX-UHFFFAOYSA-N	197.238	-1.011	30	10	AAEE	
N#C[C@@]1(NCCCO)CCOC[C@@H]1N	1929556089	YSHBWVGJWPZBEZ-IUCAKERBSA-N	199.254	-1.032	30	10	AAEE	
O=C[C@@]1(O)CCS(=O)(=O)C1	1929811431	BMYUWYKMEFMVSQ-YFKPBYRVSA-N	164.182	-1.265	30	10	AAEE	
N#CCONC(=O)CO[C@@H]1CCNC1	1932652932	RZDJINFOWIZQFP-SSDOTTSWSA-N	199.210	-1.064	30	10	AAEE	
C#CC[C@H](CO)NC(=O)[C@@H]1CCNO1	1932863011	OZWRAQFWYOYWTB-SFYZADRCSA-N	198.222	-1.220	30	10	AAEE	
C[C@@H](O)[C@@H](N)C(=O)N(O)CC(=O)O	1954256359	QJSFVGODCABRAI-NQXXGFSBSA-N	192.171	-2.003	30	10	AAEE	
C#C[C@H](CO)NC(=O)N1CCNCC1	1955518565	AHBAKXNNJFQXAR-MRVPVSSYSA-N	197.238	-1.405	30	10	AAEE	
C#CCN(OC)C(=O)[C@@H](CN)OC	2241801566	HPDXDFYVVKSKEF-SSDOTTSWSA-N	186.211	-1.017	30	10	AAEE	
C#CC(CO)(CO)N[C@H]1CNOC1	2242273792	WEPSWSJNJOOKQE-ZETCQYMHSA-N	186.211	-2.164	30	10	AAEE	
C#CC(CO)(CO)N=c1[nH]ncn1C	2242290320	YWTRNOFTASZDPC-UHFFFAOYSA-N	196.210	-1.995	30	10	AAEE	
C[C@H](NC[C@H](C)/C(N)=N/O)C(N)=O	70605612	XOQQNYQRLAUBRW-WHFBIAKZSA-N	188.231	-1.168	30	10	AAEE	
N/N=C(/N)N[C@@H]1CCCOC1	82955912	KXLYGVXJHXDMKP-RXMQYKEDSA-N	158.205	-1.057	30	10	AAEE	
OC[C@@H]1O[C@H](S)C[C@@H](O)[C@@H]1O	114549771	MHILAURMBZSFTF-MOJAZDJTSA-N	180.225	-1.255	30	10	AAEE	
NC(=O)OCCNC/C(N)=N/O	135234767	HHQRCQATPLMGAU-UHFFFAOYSA-N	176.176	-1.582	30	10	AAEE	
CN/C(=N\N)N[C@@H]1CCCNC1=O	164659551	ZFMNJAVLRSOQHH-RXMQYKEDSA-N	185.231	-1.696	30	10	AAEE	
C[C@@H](N)C(=O)ON	167497489	CPFYYCSSFPWSNB-UWTATZPHSA-N	104.109	-1.250	30	10	AAEE	
CN/C(=N\N)N[C@@H]1CCN(C)C1=O	230284166	XWUKIHLVQBRRQS-RXMQYKEDSA-N	185.231	-1.744	30	10	AAEE	
N#CCCN1C[C@H](O)[C@@H](O)C1	236573389	YZSRYLQTXQSCOT-BQBZGAKWSA-N	156.185	-1.063	30	10	AAEE	
C[C@H](O)[C@@](O)(C=O)[C@@H](O)C=O	238479462	NMHIUKCEPXGTRP-ZLUOBGJFSA-N	162.141	-2.143	30	10	AAEE	
N#C[C@@H]1S[C@H](CO)[C@H](O)[C@H]1O	255987104	MCYMGESMEKDINR-FSIIMWSLSA-N	175.209	-1.292	30	10	AAEE	
N#C[C@H]1[C@H](O)COC[C@@H]1O	260500261	QAVKLASMMWTXMZ-FPFOFBBKSA-N	143.142	-1.122	30	10	AAEE	
CCC(C=NNC(=N)N)=NNC(=N)N	263595058	DDNVYHHARMNUBE-UHFFFAOYSA-N	198.234	-1.296	30	10	AAEE	
C=C[C@@H](NC[C@@](C)(O)CO)C(=O)O	301044948	NBNFMCYLDNPGMT-HTRCEHHLSA-N	189.211	-1.042	30	10	AAEE	
OC[C@@H]1O[C@H](/C=N/O)[C@H](O)[C@H]1O	306489053	LOWIEQVCSWOMAE-QDVBCBRHSA-N	177.156	-2.072	30	10	AAEE	
CC(=O)NCC(=O)NCC(=O)NO	308144252	KQQPPLRUYSWGQX-UHFFFAOYSA-N	189.171	-2.256	30	10	AAEE	
OCC(=NO)[C@H](O)[C@H](O)[C@H](O)CO	308208711	JXJAZDGHVQKRMI-NGJCXOISSA-N	195.171	-3.116	30	10	AAEE	
CON(CCO)S(=O)(=O)CC#N	379325179	BDENVZPZKGNYBE-UHFFFAOYSA-N	194.212	-1.305	30	10	AAEE	
NCC#CC(=O)N1CCC[C@@H](O)C1	642844661	JCANPMVQHQVLAB-MRVPVSSYSA-N	182.223	-1.068	30	10	AAEE	
C[C-]1C#CC([C@@H](O)[C-]2NC#CN2)=[C]N1	885202477	KEZHMCQVPHDACW-SECBINFHSA-N	186.194	-1.206	30	10	AAEE	
CNNC[C-]1C#CN(C)N1	885228711	CQEYNLGWRYAWSW-UHFFFAOYSA-N	139.182	-1.347	30	10	AAEE	
CN(C)C(=O)CN1C#CNC1=C=N	885359725	WQFMNEWCDCOHCS-UHFFFAOYSA-N	178.195	-1.012	30	10	AAEE	
CN1N=C=C(CNC(=O)CS)N1	885496137	VBUAAWKEWJIDFS-UHFFFAOYSA-N	186.240	-1.049	30	10	AAEE	
CN1C#C[C-](CN2C#CN[C-]2C=O)N1	885558599	UYJUINRKTFGEHO-UHFFFAOYSA-N	188.190	-1.559	30	10	AAEE	
N#C[C@@H](CO)NC(=O)[C@H]1CCC(=O)N1	1449516132	BMBMDHITJONWKH-NTSWFWBYSA-N	197.194	-1.734	30	10	AAEE	
N#CC[C@H](O)CN1C[C@H](O)[C@H](O)C1	1877984183	CQKUYQJQCIFMAM-BIIVOSGPSA-N	186.211	-1.702	30	10	AAEE	
C#C[C@@]1(OC[C@@H](O)CO)CCNC1	1881938677	SRJRAIAXYWPUMA-DTWKUNHWSA-N	185.223	-1.279	30	10	AAEE	
C=CCN1C[C@H](O)[C@H](O)[C@@H]1C(=O)O	1883945894	CRYXOTKBSVWUPT-XVMARJQXSA-N	187.195	-1.337	30	10	AAEE	
C#CC(=O)[C@H](N)CS(C)(=O)=O	1886388100	VPSFURXKNRZWOL-RXMQYKEDSA-N	175.209	-1.439	30	10	AAEE	
N#CCCO[C@H](CN)C(N)=O	1888626857	QBMDSUGKEGPQIB-RXMQYKEDSA-N	157.173	-1.271	30	10	AAEE	
CO[C@H](CCN)C(=O)NOCC#N	1889885999	HYQCKHSABHSIQN-ZCFIWIBFSA-N	187.199	-1.078	30	10	AAEE	
C#CC1(O)CN(C(=O)C2CC(N)C2)C1	1917107364	QSQVKNLNJJTWLF-UHFFFAOYSA-N	194.234	-1.070	30	10	AAEE	
C#CC1CN(C(=O)C2(N)COC2)C1	1932894941	OLNDSZXEHRRYCA-UHFFFAOYSA-N	180.207	-1.194	30	10	AAEE	
C#C[C@H](N)C(C)(CO)CO	1952045264	WOQBXDQFCCUEDA-LURJTMIESA-N	143.186	-1.062	30	10	AAEE	
O=C[C@H](O)[C@@H]1COCCN1	1953171216	DFZVMDSJDAMCDP-WDSKDSINSA-N	145.158	-1.465	30	10	AAEE	
N#CCC(=O)N[C@@H]1CNCC[C@H]1CO	1957290035	RRVRGIDQPHOVFB-JGVFFNPUSA-N	197.238	-1.013	30	10	AAEE	
C#CCOCC(=O)N1CC(C(N)=O)C1	1963818416	WXFTXKZKWURKDT-UHFFFAOYSA-N	196.206	-1.420	30	10	AAEE	
COCC#CC(=O)[C@H](O)C=O	2208965583	DUOLDJQGXCHFSU-SSDOTTSWSA-N	156.137	-1.235	30	10	AAEE	
O=C(NO)[C@@H]1CO[C@H]2CNC[C@H]2O1	2241300716	OIIUFISLJWGMMV-JKUQZMGJSA-N	188.183	-1.752	30	10	AAEE	
N=C(N)NCCC[C@H](N)C=O	2047411	QJYRUYURLPTHLR-YFKPBYRVSA-N	158.205	-1.224	30	10	AAEE	in-vitro
C[C@H](CO)NS(=O)(=O)CC#N	63221098	NSBSMOLDOSUGCE-RXMQYKEDSA-N	178.213	-1.190	30	10	AAEE	
N#C[C@@H](N)CC(N)=O	78724648	SMFJDCUIXOGWNP-VKHMYHEASA-N	113.120	-1.287	30	10	AAEE	
O=CCNC(=O)CO	143067663	JRJCQNKCWDHUBJ-UHFFFAOYSA-N	117.104	-1.706	30	10	AAEE	
C#CC[C@@H]1NC(N)=NC1=O	157813224	WGJOJPNLCIZHNW-BYPYZUCNSA-N	137.142	-1.177	30	10	AAEE	
CC[C@H](NS(N)(=O)=O)/C(N)=N/O	167552261	XZSTZQZUGRSQFQ-VKHMYHEASA-N	196.232	-1.696	30	10	AAEE	
NC(N)=N[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	212495497	ZWTITZBOIUZLCC-SQOUGZDYSA-N	191.187	-3.301	30	10	AAEE	
NC(N)=N/C(N)=N/CC(=O)NC1CC1	216079192	RJOBZZAHWMCVKD-UHFFFAOYSA-N	198.230	-2.147	30	10	AAEE	
CC#CC(=O)N[C@H](CC(N)=O)C(=O)O	232632366	BNBQQILDKWGLJB-RXMQYKEDSA-N	198.178	-1.546	30	10	AAEE	
N#CCCNC(=O)CNC(N)=O	243843956	RCKHWEIBLKXWQQ-UHFFFAOYSA-N	170.172	-1.315	30	10	AAEE	
CC[C@@H](O)[C@H](C)N/C(N)=N/N	307456870	YRYPDTBXDXDNTR-CRCLSJGQSA-N	160.221	-1.076	30	10	AAEE	
C#CC(=O)N(C)C[C@H](O)CO	307727117	DZBMDBLOWCLAOC-LURJTMIESA-N	157.169	-1.569	30	10	AAEE	
C/N=C(/NN)NN1CCC1	606243229	KCGNDKWVKKBEBO-UHFFFAOYSA-N	143.194	-1.354	30	10	AAEE	
CC[C@H](O)C(=O)C1=C=[N+](C)NN1	642831385	HHBXMBGWHNWZDT-LURJTMIESA-N	170.192	-1.455	30	10	AAEE	
OCC1CN(/C(O)=C2/C#CN[N]2)C1	642834885	JCGOZSNVJPZNJR-UHFFFAOYSA-N	180.187	-1.279	30	10	AAEE	
NC(=O)[C@H](N)CNCC#CCO	717477225	YMPWQNVMPPKVER-ZCFIWIBFSA-N	171.200	-2.616	30	10	AAEE	
OCC#CCNCCN1CCOCC1	717533144	UWZHINIIDNXBHB-UHFFFAOYSA-N	198.266	-1.096	30	10	AAEE	
C#CC[C@@H](CO)N1C(=O)CNC1=O	717732876	JHVFFEASWODVJJ-LURJTMIESA-N	182.179	-1.078	30	10	AAEE	
C#CC(=O)NC[C]1C#CNN1	885193553	ORCBSIWNOJZNQL-UHFFFAOYSA-N	148.145	-1.664	30	10	AAEE	
O=c1[cH-][cH-]c(=O)n1C1=C=NC#CN1	885348481	KAVZYYZRNXPITD-UHFFFAOYSA-N	173.131	-1.364	30	10	AAEE	
CN1C#CN[C-]1CN1CC(CO)C1	885392219	JGGPEWCOXILRQC-UHFFFAOYSA-N	180.231	-1.147	30	10	AAEE	
N=C(N)[C-]1N=C(OC2COC2)C#CN1	885666691	DDBRAEDZBSOEQV-UHFFFAOYSA-N	193.186	-1.210	30	10	AAEE	
CN1C#C[C-]([C@@H](O)[C@@H]2CNCCO2)N1	885850568	ZLSFLRNJJWVJDH-DTWKUNHWSA-N	196.230	-1.721	30	10	AAEE	
CNC(=O)[C@@H](C)[N+]1=C=C(C(=O)O)NN1	885890096	RILVQHWQRNUJQQ-SCSAIBSYSA-O	199.190	-2.206	30	10	AAEE	
CN=C(NN)N[C@H]1COC[C@H]1OC	1881953642	BMACMVLNOJBYQR-NTSWFWBYSA-N	188.231	-1.561	30	10	AAEE	
C=C1CN(C[C@@H]2NC[C@@H](O)[C@@H]2O)C1	1883966068	YATFSMGPSSAZKZ-DJLDLDEBSA-N	184.239	-1.448	30	10	AAEE	
O=CCCN1C[C@H](O)[C@H](O)[C@@H]1CF	1884159798	BGANLWQTTYSKCV-BIIVOSGPSA-N	191.202	-1.049	30	10	AAEE	
C=C[C@@H](N)C(=O)N1CCNC(=O)CC1	1886070753	VDNDYEHBJVXFFG-SSDOTTSWSA-N	197.238	-1.152	30	10	AAEE	
N#CCN(CC#N)C(=O)[C@H](O)CCN	1886237037	ZMEBURMZXFSISH-SSDOTTSWSA-N	196.210	-1.428	30	10	AAEE	
N#CC[C@H](O)CNC1CN(C(N)=O)C1	1903992894	XFMMCTIXFPHTQU-ZETCQYMHSA-N	198.226	-1.387	30	10	AAEE	
Cn1nnc(C(=O)[C@@](C)(O)C=O)n1	1929127354	SESSIFQBVBZWTI-LURJTMIESA-N	184.155	-1.657	30	10	AAEE	
C=CCONC(=O)[C@@H](N)CO	1931757543	ITADINGXHWHRLY-YFKPBYRVSA-N	160.173	-1.460	30	10	AAEE	
C#CCN(CC#C)C(=O)C1(N)COC1	1932893811	WBRXKYXTHXBQCM-UHFFFAOYSA-N	192.218	-1.191	30	10	AAEE	
N#CCCNC(=O)CNO	1953186949	SZZUXKOQYLNNMN-UHFFFAOYSA-N	143.146	-1.005	30	10	AAEE	
C#CC[C@H](CO)N1CC(=O)NC1=O	1954271897	ZTZACSCKXUZJIE-ZCFIWIBFSA-N	182.179	-1.078	30	10	AAEE	
N#CCNC(=O)[C@@H]1CO[C@@H]2CNC[C@@H]21	1955555175	CQIIZNNFQUSIER-BWZBUEFSSA-N	195.222	-1.139	30	10	AAEE	
O=C1CNC(=O)N1CC#CCCO	2209149597	YLGQXZUJDYYPRW-UHFFFAOYSA-N	182.179	-1.076	30	10	AAEE	
COCC#C[C@@H](O)[C@@H]1COCCN1	2209260774	KGMGYWBPCFXDIR-DTWKUNHWSA-N	185.223	-1.015	30	10	AAEE	
C#CC(=O)N1CC[C@H](C(=O)O)[C@H](O)C1	2242456745	WYFHNYLPRIRPNC-NKWVEPMBSA-N	197.190	-1.086	30	10	AAEE	
CO/N=C(\N)NC(=N)N	59078407	FOSDIMVQRCXVDC-UHFFFAOYSA-N	131.139	-1.654	30	10	AAEE	
CC(=O)N[C@](C)(C#N)C(=O)NC(N)=O	75600272	RSFIURTTZCYLKD-SSDOTTSWSA-N	198.182	-1.400	30	10	AAEE	
CC=NN[C@@H]1NNCC(=O)N1	255965904	BXIGEYBWENAXOM-RXMQYKEDSA-N	157.177	-1.911	30	10	AAEE	
ON=C1[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	306682807	SLPWRXMLPDZTDX-GNFDWLABSA-N	193.155	-3.365	30	10	AAEE	
O[C@H]1[C@H](O)[C@@H](S)[C@H]2OC[C@H]1O2	307138420	ZQIDZSKWXBEGPU-DVKNGEFBSA-N	178.209	-1.238	30	10	AAEE	
C#C[C@@]1(O)CCN(C[C@@H](O)CO)C1	708130839	KJZUVWQDNZOBLS-RKDXNWHRSA-N	185.223	-1.590	30	10	AAEE	
C#CCCC(=O)N[C@@H]1CN(C)NC1=O	710319950	VHBKZLCDORAABH-SSDOTTSWSA-N	195.222	-1.139	30	10	AAEE	
C[C@H](CN)NCC#CCO	717495820	SSISBVLRENHQOM-SSDOTTSWSA-N	142.202	-1.081	30	10	AAEE	
N#CCS(=O)(=O)NC/C=C\CO	717499720	SRCSQBYSJJJVRQ-UPHRSURJSA-N	190.224	-1.022	30	10	AAEE	
C#C[C@H](CO)N[C@@H](CN)C(=O)OC	718165702	RHLAREVTRHQDHX-RQJHMYQMSA-N	186.211	-1.930	30	10	AAEE	
NC1=C(O)N[C](C(=O)O)C#C1	885193777	ZMYZHOWZELLOOT-UHFFFAOYSA-N	153.117	-1.105	30	10	AAEE	
CCN1C#CN[C-]1[C@H](O)[C]1C#CNN1	885206597	VLULDGYODDIYGY-MRVPVSSYSA-N	190.206	-1.719	30	10	AAEE	
CN1C#CN[C-]1C(=O)NCCO	885306109	WCQSUFTXOHRPHI-UHFFFAOYSA-N	168.176	-1.962	30	10	AAEE	
CN1C#C[C-](C2=C=C(CN)N(C)N2)N1	885579110	LLMRKOMHJQJLJT-UHFFFAOYSA-N	190.230	-1.295	30	10	AAEE	
N=C=C1N=C(O[C@H]2CNOC2)C#CN1	885589489	AEZCNBSHXDJZTI-LURJTMIESA-N	192.178	-1.041	30	10	AAEE	
C=C1CN(C(=O)CCNC(=O)CO)C1	912450559	XNDBRVYUFOFFIQ-UHFFFAOYSA-N	198.222	-1.117	30	10	AAEE	
N#C[C@H](CO)NC(=O)[C@H](O)C1CC1	1351022900	HWRHYPVSAZUOKL-RNFRBKRXSA-N	184.195	-1.242	30	10	AAEE	
N#CCNC(=O)[C@@H]1CCNC1=O	1464725938	ZVSNRBGFYIJJOW-RXMQYKEDSA-N	167.168	-1.238	30	10	AAEE	
C=C[C@H](N)C(=O)NC[C@@H](O)COC	1882538603	MXCUXWYDZHOSPJ-RQJHMYQMSA-N	188.227	-1.377	30	10	AAEE	
C[C@@H]1[C@@H](O)CN1C(=O)C(=O)NCC#N	1885872568	MKFRSKTWQLYNPC-RITPCOANSA-N	197.194	-1.782	30	10	AAEE	
N#CCON[C@@H]1CC(=O)NC1=O	1930355385	RCNDZSQDUGNQGE-SCSAIBSYSA-N	169.140	-1.554	30	10	AAEE	
OCC#CCOCCN1CCNCC1	1934396108	FZRHKLAJSAVKFM-UHFFFAOYSA-N	198.266	-1.096	30	10	AAEE	
C#C[C@H](O)C1(N)COC1	1953142647	KJTGVEOENBAMJY-YFKPBYRVSA-N	127.143	-1.292	30	10	AAEE	
C#CCN1C[C@@H]2NC(=O)C(=O)N[C@@H]2C1	1955005179	OLXBRQFKCXKITK-KNVOCYPGSA-N	193.206	-2.082	30	10	AAEE	
CN(CC#CCO)C1(C(=O)O)COC1	1957029282	CVBMYPKKIWTJRJ-UHFFFAOYSA-N	199.206	-1.233	30	10	AAEE	
C#CCCOC[C@@]1(O)CNC[C@H]1O	2241628570	SDFXPCLKXFMZJA-BDAKNGLRSA-N	185.223	-1.279	30	10	AAEE	
C#CC(CO)(CO)NC(=O)C#CCN	2242274719	IZPVEKNLMBHMNK-UHFFFAOYSA-N	196.206	-2.579	30	10	AAEE	
C=C[C@@]1(O)NC(=O)CN(C(C)=O)C1=O	34493333	OJHLOMIHCAIIBW-QMMMGPOBSA-N	198.178	-1.634	30	10	AAEE	
N/N=C(/N)NC[C@@H]1CCCO1	82955449	OCOYTXPSMBVYOC-YFKPBYRVSA-N	158.205	-1.057	30	10	AAEE	
O=CCN1CC(=O)NC(=O)C1	85085993	GKFYYKLAFUMQOF-UHFFFAOYSA-N	156.141	-1.856	30	10	AAEE	
CO[C@@H]1O[C@H](CO)C(=O)C(O)=C1N	103558907	PGPWSSLGKKKBAR-WVBDSBKLSA-N	189.167	-1.353	30	10	AAEE	
NCC#CC#CCN	104568550	AIYPMVLGZIAKRM-UHFFFAOYSA-N	108.144	-1.089	30	10	AAEE	
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NC(=O)C1=C(O)[C@H](O)[C@H](O)C1=O	39124122	AHXZTYYOEANSFQ-CRCLSJGQSA-N	173.124	-2.412	30	10	AAEE	
CC[C@H](NC(CO)CO)/C(N)=N/O	83695787	WQJUYWWIXSMXAK-LURJTMIESA-N	191.231	-1.546	30	10	AAEE	
C=C1CCO[C@H]2NC(=O)[C@@]1(O)NC2=O	101343881	IEBOPWZQECODLW-HTRCEHHLSA-N	198.178	-1.776	30	10	AAEE	
COC(=O)C(=O)N1CCO[C@H](C#N)C1	159276041	POXZKVJZGXEKIP-ZCFIWIBFSA-N	198.178	-1.090	30	10	AAEE	
C=CCN[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O	200960772	PBWOTFVHVPUBLL-CWKFCGSDSA-N	189.211	-1.799	30	10	AAEE	
O=C(C[N+](=O)[O-])NCCO	216684114	QSXPBEZMFLCZGR-UHFFFAOYSA-N	148.118	-1.628	30	10	AAEE	
O=C[C@H](O)C(=O)CCO	224625680	VLANIYKAIBIISW-YFKPBYRVSA-N	132.115	-1.502	30	10	AAEE	
C#CCCCNC[C@@H](O)C(N)=O	228692068	RTKGENXUQBDWAO-SSDOTTSWSA-N	170.212	-1.164	30	10	AAEE	
COC[C@@H](CO)NC/C(N)=N/O	229158029	XAOAURUKLWEWNR-RXMQYKEDSA-N	177.204	-1.670	30	10	AAEE	
N#Cc1cn[nH]c1-n1c(=O)[nH][nH]c1=O	230388080	APKDBUMJDOULLA-UHFFFAOYSA-N	192.138	-1.551	30	10	AAEE	
CC[C@H]([C@H](O)C=O)[C@@H](O)[C@@H](O)CO	238281198	XLRMZKUYIOCWFI-OOJXKGFFSA-N	192.211	-1.714	30	10	AAEE	
COC(=O)C[C@H](O)[C@@H](O)[C@@H](O)C=O	238367931	WPYIIOBBHVHZHY-KZLJYQGOSA-N	192.167	-2.169	30	10	AAEE	
CO[C@@H]1OC[C@H](C#N)[C@@H](O)[C@@H]1O	307745580	SIVBHOXVNVTUEZ-BNHYGAARSA-N	173.168	-1.149	30	10	AAEE	
C#CCONS(=O)(=O)NCC	307905896	RLTFVVGSHBIPEF-UHFFFAOYSA-N	178.213	-1.005	30	10	AAEE	
C#CCONS(=O)(=O)CC(=O)O	388403766	QQZCNRHQAXMUGK-UHFFFAOYSA-N	193.180	-1.445	30	10	AAEE	
Cn1c(=O)ccn(CC=O)c1=O	575483552	PQMSMOZNSXVFDU-UHFFFAOYSA-N	168.152	-1.254	30	10	AAEE	
C#CC(=O)N[C@H]1CCNC1=O	575521887	QMSSOFKRJKFPQU-YFKPBYRVSA-N	152.153	-1.376	30	10	AAEE	
C1#CN(C[C@H]2CCN2)NN1	642877866	WAGKSTFHTFLBGW-ZCFIWIBFSA-N	138.174	-1.409	30	10	AAEE	
CN1C(=O)[C@H]2N=NN(CC#N)[C@@H]2C1=O	709954271	JICICNMKYLYQDZ-WHFBIAKZSA-N	193.166	-1.071	30	10	AAEE	
CCOC[C@@H](CN)NCC#CCO	717522088	RJBOVPWZBPHGIA-SECBINFHSA-N	186.255	-1.065	30	10	AAEE	
COC(=O)C(=O)C1=C=NN(C)N1	885305029	NGDJBACDYWGLKX-UHFFFAOYSA-N	169.140	-1.353	30	10	AAEE	
C[C@H]1C[C@@H]1NC(=O)[C-]1C#CC(=O)NN1	885613864	FFPQOZUOINNAKW-FSPLSTOPSA-N	192.198	-1.319	30	10	AAEE	
C[C@@H](N)C1=NO/C(=C2/C#CN(C)N2)N1	885615601	YKXUPKFQMXXJOH-JVMJCINISA-N	193.210	-1.153	30	10	AAEE	
CN1C#C[C-]([C@@H]2CNC[C@@H]2C(N)=O)N1	885687467	LSDUMHKJTXDECS-RQJHMYQMSA-N	193.230	-1.750	30	10	AAEE	
CN1NC#C[C-]1C(=O)N1CC[C@@H](O)C1	885754303	UGFZMNOFEZYOBI-SSDOTTSWSA-N	194.214	-1.478	30	10	AAEE	
COC[C@@](C)(C#N)NC(=O)CC(N)=O	1340749659	AOZYBDISPGNTAQ-MRVPVSSYSA-N	199.210	-1.093	30	10	AAEE	
C#C[C@@H](C)NC(=O)[C@H](O)[C@@H](C)N	1881230163	AVBDEFAKFITMAM-FSDSQADBSA-N	170.212	-1.168	30	10	AAEE	
C=C1COC[C@H]1NC(=O)[C@H](O)CN	1881776271	RYGTXUZUOKUQFP-RNFRBKRXSA-N	186.211	-1.623	30	10	AAEE	
C#CC(=O)N1C[C@@H]2NC(=O)O[C@H]2C1	1881802218	YMKHLBLCBRCTMC-WDSKDSINSA-N	180.163	-1.061	30	10	AAEE	
N#CCNC(=O)C1(O)CCNCC1	1882572471	OJTUQYIZNZKIPA-UHFFFAOYSA-N	183.211	-1.259	30	10	AAEE	
CN=C(NC)N1CC[C@H](O)[C@H](O)C1	1882905696	ALGRGPXNLLWUDK-NKWVEPMBSA-N	187.243	-1.381	30	10	AAEE	
C#CC#CC1CN(C[C@@H](N)C(=O)O)C1	1887353925	WRQCZFAHZUVSNN-SECBINFHSA-N	192.218	-1.033	30	10	AAEE	
C#C[C@@H](CO)NC(=O)NCCO	1923818512	ZNTNHMQUOZSAJG-LURJTMIESA-N	172.184	-1.728	30	10	AAEE	
CN(CC=O)C(=O)CCn1cnnn1	1928832890	QJVGPGBZRBEZAX-UHFFFAOYSA-N	197.198	-1.280	30	10	AAEE	
C#CCONC(=O)[C@@H]1[C@H]2NCCO[C@@H]21	1929947251	UQIOPDDZKLDCDY-BWZBUEFSSA-N	196.206	-1.346	30	10	AAEE	
C#C[C@H](CO)N[C@@H](C)CC(N)=O	1931307270	RYPCTDSZBYRUBG-NKWVEPMBSA-N	170.212	-1.166	30	10	AAEE	
C=C(CO)CN1C[C@H](O)[C@@H](CO)C1	1934317598	JQGZXHWBKFENIN-BDAKNGLRSA-N	187.239	-1.180	30	10	AAEE	
C#CCNCC(=O)N[C@@H]1CC[C@@H]1O	1954548014	SRXPQYSKLPHSCI-SFYZADRCSA-N	182.223	-1.151	30	10	AAEE	
C#C[C@@H](CN)N1CCNCC1	2297003902	DEYYSHNZXXEAAL-QMMMGPOBSA-N	153.229	-1.148	30	10	AAEE	
COC(=O)/C=N/N=C(N)N	28247341	GFUAXBKCQQCCDW-FARCUNLSSA-N	144.134	-1.581	30	10	AAEE	
Cn1cc(C(=O)NC/C(N)=N\O)cn1	40371735	YZVZORLURJSKRR-UHFFFAOYSA-N	197.198	-1.104	30	10	AAEE	
C=CCNC(=O)[C@H](O)CCN	83339676	JHKUQXZEWHBIPF-ZCFIWIBFSA-N	158.201	-1.002	30	10	AAEE	
C=CCN1C[C@H](NC(=O)CN)CC1=O	83940718	ACKPCGDOOSZYJG-SSDOTTSWSA-N	197.238	-1.152	30	10	AAEE	
C#CC[C@H](N)C(=O)NCCNC(N)=O	132648427	XZBYVDIDHHQGGS-LURJTMIESA-N	198.226	-1.879	30	10	AAEE	
CC(=O)[C@@H](O)[C@@H](O)C=O	148022495	JLVNMCMGUWUGCO-CRCLSJGQSA-N	132.115	-1.504	30	10	AAEE	
CCC/N=C/[C@H](O)[C@@H](O)[C@H](O)CO	308122511	OUUBPHWRWRWNPW-NLCXAQIYSA-N	191.227	-1.458	30	10	AAEE	
C=CC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	308175039	ZMFLKZINFYQUJM-KVPKETBZSA-N	192.211	-2.002	30	10	AAEE	
N#C[C@H]1NCN[C@H]1[N+](=O)[O-]	585663755	AZTNZJKQJZBBHW-DMTCNVIQSA-N	142.118	-1.368	30	10	AAEE	
C#C[C@@]1(O)CCN(C[C@H](N)C(=O)O)C1	708166007	SHZQNLVXVCPLLW-IONNQARKSA-N	198.222	-1.532	30	10	AAEE	
C#CCN(CC#N)C(=O)CON	708703572	MXQMXKCICRJMCV-UHFFFAOYSA-N	167.168	-1.138	30	10	AAEE	
NN=C1CS(=O)(=O)C1	885223785	IKTMHRCFNXNEOO-UHFFFAOYSA-N	134.160	-1.271	30	10	AAEE	
C#CCOC(=O)C1=C=C(N)N(C)N1	885365959	WWEIFKHEBYZFOU-UHFFFAOYSA-N	179.179	-1.104	30	10	AAEE	
CCN1C#CN[C-]1N1C#CN[C-]1CN	885579679	QUIKEMHEUZFWSZ-UHFFFAOYSA-N	189.222	-1.451	30	10	AAEE	
C[C@]1(NC(=O)[C-]2C#CON2)CCNC1	885758789	GFVNGIOZFPFCLJ-VIFPVBQESA-N	194.214	-1.118	30	10	AAEE	
N#C[C@@H]1NN[C@H]2NCNN2C1=O	953067686	NTMMRCFIMJPHME-WVZVXSGGSA-N	168.160	-2.836	30	10	AAEE	
C#CCNC(=O)[C@@H](C)[C@H](O)CNC	1340541340	RTKWRVHFXYTQRY-JGVFFNPUSA-N	184.239	-1.048	30	10	AAEE	
N#C[C@@H](CO)NC(=O)CO	1468043005	JKQVKBSIQRBXOE-BYPYZUCNSA-N	144.130	-2.021	30	10	AAEE	
C#CC(=O)NC[C@@](C)(N)CO	1880252978	BBQQIGNUCHEWQM-SSDOTTSWSA-N	156.185	-1.555	30	10	AAEE	
C[C@H](O)C(=O)N1CCNC[C@@H]1C#N	1882340570	UDHOEWAYOGUVLF-BQBZGAKWSA-N	183.211	-1.309	30	10	AAEE	
C#C[C@H](CO)N[C@]1(C(=O)O)CCNC1	1893019790	CYOYZSMLTRGRCZ-VXNVDRBHSA-N	198.222	-1.613	30	10	AAEE	
C#CC1(O)CN(C(=O)C[C@H](C)N)C1	1917125030	RENPRZRGANFJHF-ZETCQYMHSA-N	182.223	-1.070	30	10	AAEE	
Cn1ncc(C#C[C@H](N)CO)n1	1923934805	CHDLLTUJBNSFJY-LURJTMIESA-N	166.184	-1.514	30	10	AAEE	
NCC#CC(=O)N1C[C@H](O)[C@H](F)C1	1929870061	LVTSBNBMIMUBON-RQJHMYQMSA-N	186.186	-1.510	30	10	AAEE	
C#CC[C@H](O)CNC(=O)[C@H]1CCNO1	1932862152	GFZBWDYPKFDNEE-JGVFFNPUSA-N	198.222	-1.220	30	10	AAEE	
C=C[C@H](CO)NC(=O)C1(N)COC1	1932886343	STRPPPVMRZZELE-ZCFIWIBFSA-N	186.211	-1.623	30	10	AAEE	
NC[C@@H](S)[C@@H](O)CO	1951805669	NVWHGXGBUUKCMK-IUYQGCFVSA-N	137.204	-1.403	30	10	AAEE	
C=C(CN)CN1CC(O)(CO)C1	1953699348	DQWMUQLCHQVFTI-UHFFFAOYSA-N	172.228	-1.460	30	10	AAEE	
O=C(NCC#CCCO)c1cnn[nH]1	2209512341	ASDAEUPESFNJNP-UHFFFAOYSA-N	194.194	-1.080	30	10	AAEE	
Cn1c(=O)cc(O)n(C[C@H]2CO2)c1=O	2241373837	YDLZCGOIXGOSGB-YFKPBYRVSA-N	198.178	-1.349	30	10	AAEE	
N#CCNC(=O)C(=O)NCCO	40695596	PYNZSUTZVWDRPR-UHFFFAOYSA-N	171.156	-2.265	30	10	AAEE	
CN(Cc1nc[nH]n1)/C(N)=N/O	70819241	JFVZKCGWPPMAJH-UHFFFAOYSA-N	170.176	-1.060	30	10	AAEE	
N#CCNC(=O)CNC[C@H](O)CO	85248083	NCFJMEBZGLEFBH-LURJTMIESA-N	187.199	-2.431	30	10	AAEE	
O=C(NO)c1cn(C2CNC2)nn1	86194639	ZRYQASAMSBBLRB-UHFFFAOYSA-N	183.171	-1.459	30	10	AAEE	
OC[C@@H]1O[C@@H]1[C@@H](O)[C@@H]1CO1	117838973	YLCXEYPUYRBLSN-BXKVDMCESA-N	146.142	-1.494	30	10	AAEE	
C=C(C)C(=O)OC[C@@H](O)[C@@H](O)CO	143967021	QVIDBAWQJQHTEJ-NKWVEPMBSA-N	190.195	-1.180	30	10	AAEE	
Cn1cc([C@@H](N)C(=O)NO)cn1	149428725	AVHNFQANVFEDAS-RXMQYKEDSA-N	170.172	-1.075	30	10	AAEE	
O=C1C=C(CO)[C@H](O)[C@H]1O	204938382	DVMPEVOBVDWDFV-WDSKDSINSA-N	144.126	-1.790	30	10	AAEE	
CN1CCN(C)[C@@H](C/C(N)=N\N)C1	228107705	PCVNWBOYCUYGKK-ZETCQYMHSA-N	185.275	-1.147	30	10	AAEE	
N/N=C(\N)NC[C@H](O)C(N)=O	228668796	AZXHFQGWWDESDF-REOHCLBHSA-N	161.165	-3.389	30	10	AAEE	
C[C@H]1NC(=O)CC[C@@H]1N/C(N)=N/N	306726867	AQEMIJNNJRDCIG-UHNVWZDZSA-N	185.231	-1.569	30	10	AAEE	
O=CCCN1C[C@@H]2C(=O)NC(=O)[C@H]2C1	306844460	HHJYZKQNGFSUGV-BQBZGAKWSA-N	196.206	-1.220	30	10	AAEE	
NC(=O)[C@@H]1CC[C@@H](C(=O)NO)O1	307515162	DPWIOHDKDQJYTR-IMJSIDKUSA-N	174.156	-1.475	30	10	AAEE	
C#CCCC(=O)NC[C@@H](N)C(=O)O	323743242	SRTIWJLKADVKNK-ZCFIWIBFSA-N	184.195	-1.072	30	10	AAEE	
C/N=C1/NC(=O)[C@@H](c2nnn(C)n2)N1	700368616	QINUFBMOPWEEAP-GSVOUGTGSA-N	195.186	-2.044	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H]1C[C@@H]1CN	715193749	ZHBLLEFOSICFGT-BWZBUEFSSA-N	182.223	-1.309	30	10	AAEE	
CN[C@H](C)C(=O)NCC#CC(=O)O	717472501	QGPOJCXZCUJVNN-ZCFIWIBFSA-N	184.195	-1.202	30	10	AAEE	
C#C[C@@H](CO)NC(=O)CON	718198753	UGXNINNKVZQPSI-YFKPBYRVSA-N	158.157	-2.013	30	10	AAEE	
CN[C@@H]([C]1C#CN(C)N1)[C-]1NC#CN1	885205700	XEISZJYUVCZGJU-QMMMGPOBSA-N	189.222	-1.882	30	10	AAEE	
CN1C#CN[C-]1C[C@@H](O)[C]1NC#CN1	885206190	HAAUKVJSGFLVCO-SSDOTTSWSA-N	190.206	-1.719	30	10	AAEE	
C#CC[C@@H](N)C(=O)[C-]1C#CNN1C	885354458	HFZSHNXIABFLAH-SSDOTTSWSA-N	176.199	-1.151	30	10	AAEE	
O=C[C-]1NC#CN1C[C@@H]1CCC(=O)N1	885612497	JHMKTQAWNBFFAH-ZETCQYMHSA-N	192.198	-1.223	30	10	AAEE	
CN1C#CN[C-](O[C@H]2CNOC2)C1=O	885841394	VVXRKLSWGPIBDB-LURJTMIESA-N	196.186	-1.624	30	10	AAEE	
O=C[C@@H](O)C(=O)NCC(=O)O	1866087541	NWBYNDIVUSONQJ-GSVOUGTGSA-N	161.113	-2.253	30	10	AAEE	
O=C[C@H](O)C(=O)Nc1cnccn1	1866089470	NROMGTDFIQMRDO-YFKPBYRVSA-N	181.151	-1.025	30	10	AAEE	
CC(C)[C@@H](CO)NC(=O)[C@@H](O)C=O	1866092427	SJIVWBUSSHGUGR-RQJHMYQMSA-N	189.211	-1.321	30	10	AAEE	
NCC#CCO[C@@H]1CCNC1=O	1880675129	USSALLLOFLUOTI-SSDOTTSWSA-N	168.196	-1.146	30	10	AAEE	
C#CC(=O)N[C@]1(CO)CCNC1	1881136945	CJHXYLNCCFNMTJ-MRVPVSSYSA-N	168.196	-1.540	30	10	AAEE	
CCNC(=NC)NCC[C@H](O)CO	1882399652	ZREDUTANZOQHOH-ZETCQYMHSA-N	189.259	-1.085	30	10	AAEE	
C=C[C@@H](N)C(=O)NCC(=O)NCC	1882536754	OUBGBRJULSEMRN-ZCFIWIBFSA-N	185.227	-1.248	30	10	AAEE	
CC#CC(=O)N[C@H]1CNCC[C@H]1O	1882564583	ATCLMZPJVNAQDU-JGVFFNPUSA-N	182.223	-1.151	30	10	AAEE	
C#CC1(OC(=O)[C@H](N)[C@H](C)O)COC1	1884801681	UBIOTCZQYIRORS-NKWVEPMBSA-N	199.206	-1.360	30	10	AAEE	
C=C[C@@H](N)C(=O)N1CC(=O)NC[C@H]1C	1886057687	QUDFRPMFDDUNIO-RNFRBKRXSA-N	197.238	-1.153	30	10	AAEE	
C#CCNC(=O)CNC(=O)[C@H](C)CN	1887693779	KZJGQDPHNARNNH-SSDOTTSWSA-N	197.238	-1.553	30	10	AAEE	
C#C[C@@H](CO)NC[C@]1(C)COCCN1	1900319395	PAPMVQGUAMSUNU-VHSXEESVSA-N	198.266	-1.051	30	10	AAEE	
C#CC#CCNC[C@H](O)CC(=N)NO	1903842930	LEMNCSRQSYPCNC-MRVPVSSYSA-N	195.222	-1.080	30	10	AAEE	
C#CC1CN([C@H]2CNC[C@@H]2O)C1	1930572272	YQSSPXCZTLFZGB-IUCAKERBSA-N	166.224	-1.116	30	10	AAEE	
C#C[C@H](CO)NC[C@H]1CCN1	1930819817	ZQJRCBBOGMYMPG-HTQZYQBOSA-N	154.213	-1.068	30	10	AAEE	
C=CCOC[C@]1(O)CNC[C@@H]1O	1935265482	PVSUQUYPGIHJMV-JGVFFNPUSA-N	173.212	-1.116	30	10	AAEE	
C=CCN(C)S(=O)(=O)NCCO	1953598942	AUMJAJPTSHHNKG-UHFFFAOYSA-N	194.256	-1.069	30	10	AAEE	
C[C@@H](C(N)=O)N(C)CC#CCO	1953623172	OHNJDAFPDLYXLX-ZETCQYMHSA-N	170.212	-1.212	30	10	AAEE	
OCC#CCO[C@H]1CN[C@@H]2COC[C@@H]21	1955239795	MLJCSHOECKTIAE-AEJSXWLSSA-N	197.234	-1.015	30	10	AAEE	
CN=C(NN)N[C@@H]1CCC[C@@H]1C(N)=O	1957182583	FYDPQNKQVBNLBE-NTSWFWBYSA-N	199.258	-1.321	30	10	AAEE	
C#CC[C@@H](O)CN=c1[nH]nc(CO)o1	2242446668	IYVPDPLFMPPPHD-ZCFIWIBFSA-N	197.194	-1.220	30	10	AAEE	
NOC(=O)[C@@H](O)[C@@H](O)C(=O)ON	33937590	ULMAGOJZFFVEIL-XIXRPRMCSA-N	180.116	-3.458	30	10	AAEE	
N#Cc1c(N)c(C(N)=O)c(N)[nH]c1=O	75581126	SXYJVAFGGKJJLR-UHFFFAOYSA-N	193.166	-1.490	30	10	AAEE	
N#CCN1CCNC[C@@H]1C(=O)O	84024139	AZGHVTHNVIAQPD-ZCFIWIBFSA-N	169.184	-1.132	30	10	AAEE	
C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O	100509506	PNNNRSAQSRJVSB-UNTFVMJOSA-N	164.157	-2.351	30	10	AAEE	
O=C1C=C(CO)C(=O)[C@@H]2O[C@@H]12	111485835	PLELZLHJHUZIGY-BQBZGAKWSA-N	154.121	-1.176	30	10	AAEE	biogenic
NC(N)=NC(=O)CC[C@H](N)C(=O)O	136826010	HWNKKZNIADAMDA-VKHMYHEASA-N	188.187	-2.022	30	10	AAEE	
C[C@@]1(C(N)=O)CCC(N)=[N+]1[O-]	143637308	UCGKVMYVFCIBRL-LURJTMIESA-N	157.173	-1.108	30	10	AAEE	
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Cn1cc(C#C[C@@]2(O)CCNC2)nn1	708141507	RXGACRJRNGLQPO-SECBINFHSA-N	192.222	-1.109	30	10	AAEE	
O[C@@H]1CCOC[C@H]1OC[C]1C#CNN1	885218112	VANWRIVPVYDFSQ-RKDXNWHRSA-N	197.214	-1.247	30	10	AAEE	
CNC1(C(=O)C2=C=[N+](C)NN2)CC1	885375609	FBWSMSFMWLNTGZ-UHFFFAOYSA-N	181.219	-1.474	30	10	AAEE	
C[C@@H](NC(=O)[C-]1C#CON1)C(N)=O	885425472	KZWKFKISRUKRJM-SCSAIBSYSA-N	182.159	-1.996	30	10	AAEE	
C#C[C@@H](C)/N=C1/C#C[C-](C(N)=O)NN1	885558995	HBODFUDFSXQHRC-ZCFIWIBFSA-N	189.198	-1.465	30	10	AAEE	
CN1C#CN/C1=C(/N)N1CCOCC1	885687630	WNTSXDCBHDPFPH-CMDGGOBGSA-N	194.238	-1.143	30	10	AAEE	
C[C@H](C=O)N(C)[C-]1NC#CN(C)C1=O	885767536	CCDIIOWGCNWTMY-SSDOTTSWSA-N	194.214	-1.025	30	10	AAEE	
C[C@H](C#N)C(=O)NCC(=O)NCC#N	1634922125	OCJIPENUTKEFEY-ZCFIWIBFSA-N	194.194	-1.098	30	10	AAEE	
C#CC(=O)[C@]1(O)CN[C@H]1C	1880043707	GEOZFKGQOABPRQ-FSPLSTOPSA-N	139.154	-1.089	30	10	AAEE	
C#C[C@H]1CCN1C(=O)[C@@H](O)CN	1880591447	UMKWSHZVVUFRQL-BQBZGAKWSA-N	168.196	-1.460	30	10	AAEE	
C[C@H](N)[C@H](O)C(=O)NCCC#N	1880596080	ROOHPNBAINZSIT-WDSKDSINSA-N	171.200	-1.276	30	10	AAEE	
C[C@@H]1[C@@H](O)CN1S(=O)(=O)CC#N	1880915114	JCIGNTHJUWLBKN-RITPCOANSA-N	190.224	-1.095	30	10	AAEE	
C#CCOCCNC(=O)CNC	1881121257	SHHOPHNENSLAOE-UHFFFAOYSA-N	170.212	-1.028	30	10	AAEE	
C#CC(=O)N1CC[C@H](CO)[C@@H](N)C1	1882123938	WGHPURRNMWTUJW-SFYZADRCSA-N	182.223	-1.212	30	10	AAEE	
C#CC(=O)N1CC[C@H](N)[C@@H](CO)C1	1882123986	WUGMOKGPXIJJFA-SFYZADRCSA-N	182.223	-1.212	30	10	AAEE	
N#CCCN1CCNC(=O)[C@H]1C(N)=O	1886208372	OPPNXZYEMNVTPN-ZCFIWIBFSA-N	196.210	-1.814	30	10	AAEE	
CN=C(NC)N1C[C@H](O)C[C@@H]1CO	1886265890	RGIZQANTZYHXSJ-RNFRBKRXSA-N	187.243	-1.381	30	10	AAEE	
C#CCCN(CC(=O)O)C(=O)CO	1887078735	CENIHDLMRSSBLT-UHFFFAOYSA-N	185.179	-1.085	30	10	AAEE	
C=CC1(O)CN(C(=O)CNC(C)=O)C1	1891912512	DDLJEDWFEWJRQD-UHFFFAOYSA-N	198.222	-1.118	30	10	AAEE	
C#CC(=O)NCC[C@@H](O)CCO	1893416091	YIDOWZVLURBJIF-SSDOTTSWSA-N	171.196	-1.131	30	10	AAEE	
CO[C@@H](CN)[C@@H](C#N)NCCCO	1893535766	BBSIQXKKJUQILW-SFYZADRCSA-N	187.243	-1.176	30	10	AAEE	
CN=C(NN)N1CCN(OC)CC1	1915694223	CLDGPIDFMSHRDS-UHFFFAOYSA-N	187.247	-1.386	30	10	AAEE	
O[C@@H]1COC[C@@H]1NN=C1COC1	1923817040	XYCWDWIUYHDYBG-NKWVEPMBSA-N	172.184	-1.278	30	10	AAEE	
O=C[C@@H](O)[C@@H]1CCN1	1930842813	HRQVEZFPJAVTCG-CRCLSJGQSA-N	115.132	-1.092	30	10	AAEE	
OCC#CCc1nn[nH]n1	1952080885	HBKHBPCKCMOBHR-UHFFFAOYSA-N	138.130	-1.262	30	10	AAEE	
N[C@@H]1COCC[C@@H]1C(=O)NO	1953242689	MWMCRZGAZVFUSP-CRCLSJGQSA-N	160.173	-1.144	30	10	AAEE	
C#CC(=O)NC[C@](C)(O)CCO	1953596003	VNWAXHTUZJIBCP-MRVPVSSYSA-N	171.196	-1.131	30	10	AAEE	
N#CCCN[C@@H]1C[C@H](O)[C@H](O)[C@@H]1O	1954829899	KTDWJLODDIHZGK-CWKFCGSDSA-N	186.211	-1.655	30	10	AAEE	
N#CCC(=O)N1C[C@@H](O)C[C@H]1C(N)=O	1957285113	DUHATWJQLHWRRQ-WDSKDSINSA-N	197.194	-1.653	30	10	AAEE	
C#CCC(=O)NC[C@@H]1NC[C@H](O)[C@H]1O	2209523424	ZETDXEAJSMHEJE-ZKWXMUAHSA-N	198.222	-2.181	30	10	AAEE	
C#CCN(OC)C(=O)C#CCN	2241780800	SUBRQOVGUDWYTK-UHFFFAOYSA-N	166.180	-1.028	30	10	AAEE	
C#CC(=O)N[C@@H]1C[C@H](O)[C@@H]1OC	2241858048	UFMFRNKWNNGBOC-GKROBHDKSA-N	169.180	-1.116	30	10	AAEE	
N/N=C(/N)NC[C@H]1CCCO1	82955448	OCOYTXPSMBVYOC-RXMQYKEDSA-N	158.205	-1.057	30	10	AAEE	
CCN[C@@H](C=O)[C@@H](O)C=O	104705898	LHMNNDIKSLYMLH-WDSKDSINSA-N	145.158	-1.277	30	10	AAEE	
OC[C@@H]1O[C@H](S)[C@@H](O)[C@H](O)[C@@H]1O	108476494	JUSMHIGDXPKSID-SXUWKVJYSA-N	196.224	-2.284	30	10	AAEE	
CCOC(=O)[C@H](C#N)NC(=O)[C@@H]1CO1	137247286	OBMFSEMQKMRLIV-WDSKDSINSA-N	198.178	-1.043	30	10	AAEE	
CNC(=O)NC(=O)/C(C#N)=N\OC	143040023	AVOBWYIQSABXDK-WMZJFQQLSA-N	184.155	-1.032	30	10	AAEE	
CN/C(=N/N)N[C@H](C)CN(C)C	164758820	DHABFOHGXVBGBW-ZCFIWIBFSA-N	173.264	-1.025	30	10	AAEE	
C#C[C@@H](C)NCCS(N)(=O)=O	166655404	QRMCQFQYQFUNQU-ZCFIWIBFSA-N	176.241	-1.114	30	10	AAEE	
O=C[C@H](O)[C@@H](O)C(=O)CO	166801584	XIIKTJZKWRJKSI-WVZVXSGGSA-N	148.114	-2.532	30	10	AAEE	
CO/N=C(\N)NC(=N)N(C)C	238335783	UHAFSXUWGFUUFV-UHFFFAOYSA-N	159.193	-1.052	30	10	AAEE	
N#CCCN1C(=O)CNCC1=O	261094325	WIZHXZKOFLBGII-UHFFFAOYSA-N	167.168	-1.142	30	10	AAEE	
CO[C@@H]1O[C@H](CC=O)[C@H](O)[C@H]1O	306453587	OIPLMFWEADCIRU-XZBKPIIZSA-N	176.168	-1.332	30	10	AAEE	
CC[C@@H]1NC(=O)[C@H]([N+](=O)[O-])[C@@H](O)N1	306472117	BPRPETCJPRGMSN-VPENINKCSA-N	189.171	-1.594	30	10	AAEE	
C#C[C@H](O)[C@H](O)[C@H](O)C=C	306564183	WFXISXILEQPPMZ-XVMARJQXSA-N	142.154	-1.112	30	10	AAEE	
CO/N=C/[C@@H](O)[C@@H](O)CO	307376787	BSMBTQSEWUAPEC-VAGVEMOPSA-N	149.146	-1.667	30	10	AAEE	
O=C1NCC(=NO)C1=NO	307785061	AXCKXOYPSQLHHB-UHFFFAOYSA-N	143.102	-1.223	30	10	AAEE	
OCC#C/C=C(/C#CCO)CO	307993984	ZTZRWEIGGIVGNC-WTKPLQERSA-N	166.176	-1.104	30	10	AAEE	
C[C@@H]1CN(C)CC1=NNCC(N)=O	308320961	BBKROVZIHXIOCM-ZCFIWIBFSA-N	184.243	-1.001	30	10	AAEE	
C#CCON[C@H](C)C(=O)NC(=O)NC	308584693	RFPMZHCNAXSOKF-ZCFIWIBFSA-N	199.210	-1.015	30	10	AAEE	
O=C[C@H](OF)[C@@H](O)[C@H](O)CO	379044389	HSQDHGIZJGZLET-WISUUJSJSA-N	168.120	-1.831	30	10	AAEE	
ON=C1[C@@H](O)[C@H]2CO[C@H](O2)[C@@H]1O	383819914	FRGTYEXQPIOQRK-FSZQNWAESA-N	175.140	-1.707	30	10	AAEE	
C=CCNC(=O)CNC(=O)/C=C/CN	393753271	UODNJEXFRJPBGB-ONEGZZNKSA-N	197.238	-1.080	30	10	AAEE	
COCC#CC[C@@H](N)C(N)=O	575465509	AFWSRJRBWPJQRV-ZCFIWIBFSA-N	156.185	-1.161	30	10	AAEE	
C1#CN[C](N2CC3(CNC3)C2)N1	642826672	RETHCEYKRCGMHK-UHFFFAOYSA-N	163.204	-1.550	30	10	AAEE	
CC(C)[C@@H](O)C(=O)C1=C=[N+](C)NN1	642844173	KNOYAUIZPLDIFS-SSDOTTSWSA-N	184.219	-1.209	30	10	AAEE	
CN1C#C[C-](C(=O)NCCN)N1	642848165	QVNDLXBRSUJNQR-UHFFFAOYSA-N	167.192	-1.996	30	10	AAEE	
NCC#CC(=O)N1CCOCC1	642851920	SGKGHUPODKCXBO-UHFFFAOYSA-N	168.196	-1.193	30	10	AAEE	
CCn1nncc1C#CC1(O)CNC1	719557798	XHQFOHSNOYZKMQ-UHFFFAOYSA-N	192.222	-1.016	30	10	AAEE	
CO[C@H]1CN(CC=O)C[C@@H]1O	720445147	YJVQOIINZZFDNN-BQBZGAKWSA-N	159.185	-1.123	30	10	AAEE	
CO[C@@H]1CN[C@H]([C]2NC#CN2)C1	885195629	VXJJDUAPEKXAIK-BQBZGAKWSA-N	166.204	-1.036	30	10	AAEE	
CN1C#C[C-](C(=O)NC[C@H]2CCN2)N1	885687435	HVXSIJRJBYJDBO-SSDOTTSWSA-N	193.230	-1.593	30	10	AAEE	
C[C@H](O)CNC(=O)[C-]1C#CC(=O)NN1	885841122	DLLHNCCWVCHHPO-YFKPBYRVSA-N	196.186	-2.347	30	10	AAEE	
N[C@@H]1CCC[C@@H]2C(=O)N(O)NC(=O)[C@H]21	953123351	IZZHWHYUCPBMSV-KVQBGUIXSA-N	199.210	-1.007	30	10	AAEE	
C=CCNC(=O)[C@@H](O)C=O	1866087401	DVNQLOXPFDAKSM-YFKPBYRVSA-N	143.142	-1.152	30	10	AAEE	
C#CC[S@@](=O)C[C@@H](N)C(=O)OC	1881296918	ZFVAHDRGIBJHHY-SREIQFSDSA-N	189.236	-1.131	30	10	AAEE	
N#CC(C#N)NC(=O)c1nc[nH]n1	1881746882	WSAGJPCAGBMKOU-UHFFFAOYSA-N	176.139	-1.050	30	10	AAEE	
C#CC(=O)NCC1CN(C(N)=O)C1	1882319126	LVKVKBBYHNBFME-UHFFFAOYSA-N	181.195	-1.254	30	10	AAEE	
NCC[C@H](O)C(=O)N(O)CC(=O)O	1882600612	ILWHPHZXHNEKAW-BYPYZUCNSA-N	192.171	-2.002	30	10	AAEE	
C#CCNC(=O)CN[C@@H](C)CNC	1882883919	DKAZOPSPZJPOMP-QMMMGPOBSA-N	183.255	-1.067	30	10	AAEE	
CC#CCN(CC(=O)O)C(=O)CN	1887712753	PXQMVCJWEAAVSX-UHFFFAOYSA-N	184.195	-1.118	30	10	AAEE	
C#C[C@H](NCC)[C@@H](O)c1nnnn1C	1892640013	RMBLFYKCEGLSTN-NKWVEPMBSA-N	195.226	-1.145	30	10	AAEE	
C=C(CO)C(=O)N1CC=C(N)N1	1923829647	FBRYQCJHOJJRTQ-UHFFFAOYSA-N	169.184	-1.318	30	10	AAEE	
N#Cc1nnn(C[C@@H]2CC(=O)N2)c1N	1929843246	FMUIXQQZWGVQMX-BYPYZUCNSA-N	192.182	-1.380	30	10	AAEE	
NC(=O)CONCC#CCO	1934394424	XQIDFFGPNVFYHS-UHFFFAOYSA-N	158.157	-2.011	30	10	AAEE	
C=C1COC[C@H]1NC(CO)CO	2209088257	DBKBHOMSBVORCG-MRVPVSSYSA-N	173.212	-1.116	30	10	AAEE	
C#CCn1c(O)cc(=O)n(C)c1=O	2241379931	SQWXEFRCHYAOFM-UHFFFAOYSA-N	180.163	-1.114	30	10	AAEE	
C#CCOC[C@@]1(O)CNC[C@H]1O	2241629025	XSGPLRUXWQKVEV-SFYZADRCSA-N	171.196	-1.669	30	10	AAEE	
C=Nc1c(N)[nH]c(=O)[nH]c1=O	26506198	NHOQJKMAKVSWBV-UHFFFAOYSA-N	154.129	-1.023	30	10	AAEE	
O=CC(C(=O)O)C(=O)O	59359508	QMHRLFCKKCGVMO-UHFFFAOYSA-N	132.071	-1.029	30	10	AAEE	
N#CCNC(=O)CNC(CO)CO	83695611	HUADHYWZLOLVMC-UHFFFAOYSA-N	187.199	-2.431	30	10	AAEE	
C#CCN(CC(=O)O)C(=O)CCN	86140274	NDLOCEHSIOZBLR-UHFFFAOYSA-N	184.195	-1.118	30	10	AAEE	
CNC[C@H](O)CN1CCO[C@H](C#N)C1	86655385	QYMMXVVSBRYRLL-DTWKUNHWSA-N	199.254	-1.209	30	10	AAEE	
N/C(=N\O)NN1CCOCC1	150308083	BMPYJRKYNWOSOF-UHFFFAOYSA-N	160.177	-1.473	30	10	AAEE	
CN1N[C@@H](O)C(=O)N[C@H]1S	220089818	PXQJNSRMJAXCJD-IUYQGCFVSA-N	163.202	-1.916	30	10	AAEE	
C=CCN(CCO)C[C@@H](N)C(=O)O	220227457	LECJIPOIBOKJSJ-SSDOTTSWSA-N	188.227	-1.121	30	10	AAEE	
COC(=O)[C@@H]1CN(C)[C@@H](C#N)[C@@H]1O	261280958	UUXDWMPWMRQFRZ-DSYKOEDSSA-N	184.195	-1.026	30	10	AAEE	
C[C@@H]1CN(CC(=O)NCC#N)C[C@H]1N	300048473	KKEONWCBKGKKTM-HTQZYQBOSA-N	196.254	-1.095	30	10	AAEE	
O[C@@H]1[C@H](O)[C@@H](S)OC[C@H]1O	306364613	DWWFJKBPXWFPIL-MGCNEYSASA-N	166.198	-1.645	30	10	AAEE	
C=C[C@@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O	306538520	SVOPPRKJSYQMDQ-ZTYPAOSTSA-N	176.168	-2.026	30	10	AAEE	
N#C[C@@H]1CNC(=O)N[C@H]1N	307304016	GYZJBRZGPPQVHL-QWWZWVQMSA-N	140.146	-1.276	30	10	AAEE	
C#CCONC(=O)[C@H]1CNCCN1C	686929392	WFHIFDMPPOHOLH-MRVPVSSYSA-N	197.238	-1.429	30	10	AAEE	
C#CC[C@H](O)CNC[C@H](O)C(=O)O	717941848	IAMULUDQUHODBC-BQBZGAKWSA-N	187.195	-1.594	30	10	AAEE	
C#C[C@H](CO)NCc1cn(C)nn1	718122464	FAPWLXIKLFAGSV-SSDOTTSWSA-N	180.211	-1.101	30	10	AAEE	
O=C1NC(=NCC2CNC2)NC1=O	722105126	ZSSACAAIVMORRI-UHFFFAOYSA-N	182.183	-2.192	30	10	AAEE	
NC[C@H]1C[C@@H]1CN1C#CNN1	885239818	HISYKIHQRCUNBW-RNFRBKRXSA-N	152.201	-1.176	30	10	AAEE	
CN1N=C=C(N)[C-]1C(=O)NCC#N	885367448	YLXZFLIJZCNBMZ-UHFFFAOYSA-N	178.175	-1.469	30	10	AAEE	
O[C@@H](CN1C#CNN1)[C@@H]1CCOC1	885428054	XLJUHPQCYGLMKK-SFYZADRCSA-N	183.211	-1.373	30	10	AAEE	
CC1=C(Cn2[nH]nnc2=N)NC#CN1	885573199	UPIMAMOPELBMQA-UHFFFAOYSA-N	191.198	-1.572	30	10	AAEE	
C[N+]1=C=C(CN2CC[C@@H](C=O)C2)NN1	885687590	QKIFUXKGYVBOKR-MRVPVSSYSA-N	195.246	-1.274	30	10	AAEE	
CN1NC#C[C-]1C(=O)[C@H]1COCCO1	885799776	XEADSLXPTZHLBM-MRVPVSSYSA-N	195.198	-1.086	30	10	AAEE	
C[C@@H](NC(=O)[C-]1C#CN(C)N1)C(=O)O	885841376	SRHBQIHFXUOXCI-RXMQYKEDSA-N	196.186	-1.481	30	10	AAEE	
CN=C(NN)N1CC(=O)NC[C@H]1C	1882315823	NHFXGJXHCCVPSA-RXMQYKEDSA-N	185.231	-1.744	30	10	AAEE	
C#CC1(OC(=O)C[C@@H](O)CN)COC1	1884801958	WCDLHDDLUHKCHO-SSDOTTSWSA-N	199.206	-1.359	30	10	AAEE	
C=C[C@@H](N)C(=O)N1CC[C@H](C(N)=O)C1	1886066092	GMMAVYVXFPSOCP-NKWVEPMBSA-N	197.238	-1.167	30	10	AAEE	
O=C(NCC#CCO)[C@]1(O)CCNC1	1886136976	CDABDHHRBYAHSO-VIFPVBQESA-N	198.222	-2.177	30	10	AAEE	
C#CCOCC(=O)N[C@@H]1CONC1=O	1887043887	VLVYDIGBJHMUMT-ZCFIWIBFSA-N	198.178	-1.818	30	10	AAEE	
C#C[C@H](C)N1C[C@H](O)[C@@H](O)[C@@H]1C(=O)O	1899671428	FWNQROSWQKIETR-RULNZFCNSA-N	199.206	-1.501	30	10	AAEE	
CC#CC(=O)N(CCN)CCN	1931896819	CQGLRKGEUHNTLP-UHFFFAOYSA-N	169.228	-1.244	30	10	AAEE	
C#CCN(CCO)c1ncnc(=N)[nH]1	1933479596	PTAQFKGHHLTZIR-UHFFFAOYSA-N	193.210	-1.284	30	10	AAEE	
C=C(CO)CN1C[C@H](O)[C@@H](O)C1	1934319384	RFRNVMVDZOWDOF-YUMQZZPRSA-N	173.212	-1.428	30	10	AAEE	
CN[C@@H]1COCCN(CC#CCO)C1	1934395613	MIMPVNAUWQKBLM-JTQLQIEISA-N	198.266	-1.098	30	10	AAEE	
N#CCO[C@@H](O)CN	1952079305	KNINHSFVTMRYMP-SCSAIBSYSA-N	116.120	-1.196	30	10	AAEE	
C#C[C@H](C)N(C)C[C@@H](N)C(N)=O	1953710983	GJRYWURABFDDBY-NKWVEPMBSA-N	169.228	-1.248	30	10	AAEE	
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C[C@H](O)[C@H](O)[C@H](O)CC=O	4831232	JWFRNGYBHLBCMB-JKUQZMGJSA-N	148.158	-1.322	30	10	AAEE	
NC[C@H]1CC[C@@H](C(=O)NO)O1	87047507	LUIREXHIESVTNK-UHNVWZDZSA-N	160.173	-1.002	30	10	AAEE	
C#CC[C@@H](N)C(=O)N[C@@H](C)C(=O)NC	128570950	BQEYAWZCMRYZFJ-NKWVEPMBSA-N	197.238	-1.412	30	10	AAEE	
N#C[C@@H]1CNCCN1S(N)(=O)=O	167531458	KUTWJRRYQIMAGC-RXMQYKEDSA-N	190.228	-2.013	30	10	AAEE	
C=CCNC(=O)[C@@H](N)CCC(N)=O	219997541	STDLNRMVIZWMTP-LURJTMIESA-N	185.227	-1.119	30	10	AAEE	
N/N=C(\N)NCCNC(=O)C1CC1	229362717	TZULWEDYGHBLOV-UHFFFAOYSA-N	185.231	-1.709	30	10	AAEE	
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C=C[C@@H](CO)NC[C@@H](O)C(=O)OC	717514269	AVLUIDDYAZXETA-NKWVEPMBSA-N	189.211	-1.343	30	10	AAEE	
O=C(N[C@H]1C[C@@H]1CO)[C]1C#CNN1	885199705	UXWATJICTZJUTD-VDTYLAMSSA-N	180.187	-1.916	30	10	AAEE	
C#CC[C@H](O)C1=C=[N+](CC)NN1	885277508	BZZAADJQHYVBJB-QMMMGPOBSA-N	166.204	-1.021	30	10	AAEE	
C#CCNC(=O)[C-]1C#CC(=O)NN1	885354999	TWUCIGGKHFIUFV-UHFFFAOYSA-N	176.155	-2.094	30	10	AAEE	
C#CC[C@H](NN)C1=C=NN(C)[C-]1N	885367889	BGNMEFAFSYZURR-ZETCQYMHSA-N	178.219	-1.254	30	10	AAEE	
NC1CC(C(=O)NC[C-]2C#CON2)C1	885754266	QXFGVHDHBNHEBF-UHFFFAOYSA-N	194.214	-1.132	30	10	AAEE	
C#CCNCC(=O)N[C@H]1CNOC1	1342683114	ICXLJNCMHDKLKU-ZETCQYMHSA-N	183.211	-1.771	30	10	AAEE	
O=C(Cn1ncnn1)NO	1609514684	UXRUFULDETZNKA-UHFFFAOYSA-N	143.106	-1.822	30	10	AAEE	
C#CCN(CCF)C(=O)[C@@H](O)CN	1881768881	PLODWFDBQICUHA-ZETCQYMHSA-N	188.202	-1.263	30	10	AAEE	
C=C[C@H](N)c1nc(=N)[nH]c(=NC)[nH]1	1882557361	ZYJCRTNJFSXJKW-BYPYZUCNSA-N	180.215	-1.066	30	10	AAEE	
C#C[C@@H](NC[C@H](N)C(N)=O)C1CC1	1882703219	YBYZJLPOBXGURE-JGVFFNPUSA-N	181.239	-1.200	30	10	AAEE	
C#CCNC(=O)C1(N)CC(CO)C1	1883306813	LUVCLLDPLPNKGM-UHFFFAOYSA-N	182.223	-1.164	30	10	AAEE	
CN1CCNC[C@H]1COCC#CCO	1884327830	HZOVWPCZOJKQQU-JTQLQIEISA-N	198.266	-1.098	30	10	AAEE	
C#CCN(C)CCNC(=O)[C@@H](O)CN	1884510118	LEPQPEUXJFUTCL-QMMMGPOBSA-N	199.254	-2.013	30	10	AAEE	
C#CC1(OC[C@H](O)C(=O)OC)CNC1	1884833733	ZHSXVYASKDDQBP-ZETCQYMHSA-N	199.206	-1.488	30	10	AAEE	
C=C[C@@H](O)CN(C)[C@@H]1CC(=O)NC1=O	1891237857	GDKQVVLBZFTGQQ-RNFRBKRXSA-N	198.222	-1.120	30	10	AAEE	
C#CCONC1(C(=O)O)COC1	1892965314	PXLFVBWTCJPQAR-UHFFFAOYSA-N	171.152	-1.006	30	10	AAEE	
N#CCCNC(=O)C[C@H](N)C(=O)O	1913915338	SWIAFCLGBBEYQR-YFKPBYRVSA-N	185.183	-1.182	30	10	AAEE	
N#CCN1CC(NC(N)=O)C1	1953281574	FQNZJNQYPDZTCS-UHFFFAOYSA-N	154.173	-1.138	30	10	AAEE	
C#CC#CCNC(=O)c1n[nH]c(=N)[nH]1	1957135835	ABQVXTHFLBGGPA-UHFFFAOYSA-N	189.178	-1.416	30	10	AAEE	
C#CCN(OC)C(=O)[C@@H]1COCCN1	2241792183	FGQIRRHAUPHWLO-QMMMGPOBSA-N	198.222	-1.002	30	10	AAEE	
ON=C1NCCN1	104615116	QARCCHGWDHJUNH-UHFFFAOYSA-N	101.109	-1.076	30	10	AAEE	
C#C[C@H](O)[C@@H](O)[C@H](O)CO	166062933	JKPMWBIMCVSHJP-KVQBGUIXSA-N	146.142	-2.305	30	10	AAEE	
O=C1C=C[C@](O)(CO)OC1	196412003	RGCSDTXDIBGXMG-ZCFIWIBFSA-N	144.126	-1.177	30	10	AAEE	
C#C[C@](C)(O)[C@@H](N)CO	211858778	MBNMRWNTAKFDLK-WDSKDSINSA-N	129.159	-1.310	30	10	AAEE	
C[C@H](CC#N)NC[C@H](O)C(N)=O	228704622	SEPLYUHANXTEDU-RITPCOANSA-N	171.200	-1.276	30	10	AAEE	
N/N=C(\N)NCc1ncon1	231818839	FSWUUGYPWRRMEA-UHFFFAOYSA-N	156.149	-1.652	30	10	AAEE	
NC(=O)C1=CC(=O)C(=O)[C@H](C(N)=O)O1	238539753	MWARREALQWOQDK-RXMQYKEDSA-N	198.134	-2.622	30	10	AAEE	
N#CCCN1CC(=O)N[C@H](CO)C1	306225234	LNWYHCHKOLMKBY-ZETCQYMHSA-N	183.211	-1.307	30	10	AAEE	
C=C1O[C@H](OC)[C@H](O)[C@H](O)[C@H]1N	306321493	MHJDATGSJUTVNM-WNJXEPBRSA-N	175.184	-1.448	30	10	AAEE	
C[C@@H](CN/C(N)=N/O)S(N)(=O)=O	307351797	UPSCBDDXOBDTGV-VKHMYHEASA-N	196.232	-2.043	30	10	AAEE	
C#CCONC(=O)C1(C(N)=O)CC1	379370499	GJVRNVSYVXYTAZ-UHFFFAOYSA-N	182.179	-1.067	30	10	AAEE	
C#CC(=O)NCCN1CCN(C)CC1	692866121	WQNNJNBGPIRWOP-UHFFFAOYSA-N	195.266	-1.017	30	10	AAEE	
CN(C(=O)C#CCN)[C@@H]1COC[C@H]1O	709189122	WZWDPLHQKZDHNX-HTQZYQBOSA-N	198.222	-1.833	30	10	AAEE	
C#CC(=O)N1CC(O)(C(=O)OC)C1	714490995	NTUXRLPRMKIZOH-UHFFFAOYSA-N	183.163	-1.634	30	10	AAEE	
C=C[C@H](CO)N[C@H](CN)C(=O)OC	717514229	AGDVMGNPYAMLTL-RNFRBKRXSA-N	188.227	-1.377	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H]1COC(=O)N1	854775788	SNMKVDMNVBWTTF-RITPCOANSA-N	198.178	-1.795	30	10	AAEE	
C[C@H](NC(=O)[C-]1C#CON1)C(N)=O	885425471	KZWKFKISRUKRJM-BYPYZUCNSA-N	182.159	-1.996	30	10	AAEE	
CN1C#C/C(=C2\NC#C[C-](CO)N2)N1	885558577	SBGJDLDOAFTKLV-HJWRWDBZSA-N	189.198	-1.756	30	10	AAEE	
CC1=C(CN2C[C@@H](N)C2=O)NC#CN1	885593595	BBPFZQBCFHQFKN-SSDOTTSWSA-N	192.222	-1.501	30	10	AAEE	
C#C[C@@H](CO)NC(=O)CCC(N)=O	1332578292	GUNDZHLQGPZETK-LURJTMIESA-N	184.195	-1.638	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H](O)CN	1880590420	IYHJMAZIVFHOCM-PHDIDXHHSA-N	172.184	-2.584	30	10	AAEE	
N#CCO[C@@H]1CS(=O)(=O)C[C@H]1N	1880717033	WCJBMIJDPADHCN-PHDIDXHHSA-N	190.224	-1.349	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H](N)[C@H](C)F	1882994610	MELGIDZHUCNWEJ-RRKCRQDMSA-N	188.202	-1.218	30	10	AAEE	
N#CC(C#N)NC(=O)[C@H]1CCC(=O)N1	1884468645	IBRFMGCQTADIIE-ZCFIWIBFSA-N	192.178	-1.203	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@@H]1CC(=O)N(C)C1	1886068063	FPARMJITKYLLFU-RNFRBKRXSA-N	197.238	-1.153	30	10	AAEE	
C#CC[C@@H](O)CNC(=O)C#C[C@@H](C)N	1889817362	UTVUGFICQQYDQQ-RKDXNWHRSA-N	194.234	-1.163	30	10	AAEE	
C#CC(=O)NC[C@H]1CN[C@H]2CCN1C2	1891765498	AMJRYADSRDXPSZ-DTWKUNHWSA-N	193.250	-1.218	30	10	AAEE	
C#CC1(O)CN(C[C@@H](N)C(=O)OC)C1	1892423930	UKIBUGZKONMDRN-SSDOTTSWSA-N	198.222	-1.833	30	10	AAEE	
C[C@@]1([C@H](C#N)NCCO)COCCN1	1900319871	TVWMNDHDPTYMPG-IUCAKERBSA-N	199.254	-1.161	30	10	AAEE	
C#CCN=C1NC[C@H](O)CN1C	1923824526	VOFKZJYKZADLQQ-ZETCQYMHSA-N	167.212	-1.129	30	10	AAEE	
C#CC(=O)N1C[C@]2(CO)C[C@@]2(CO)C1	1928554860	JPCWTBLOHIDFCJ-UWVGGRQHSA-N	195.218	-1.177	30	10	AAEE	
C#CC1CC(NC[C@@H](N)C(N)=O)C1	1932830411	NTWQYHJQSIDLQM-KAVNDROISA-N	181.239	-1.200	30	10	AAEE	
N#CCCN1CC(N)(C(N)=O)C1	1953659197	YURFPOGTNYMTOE-UHFFFAOYSA-N	168.200	-1.602	30	10	AAEE	
CN=C(NN)N1CC([S@@](C)=O)C1	1953705804	MIVPNDCBQKZEQB-GFCCVEGCSA-N	190.272	-1.502	30	10	AAEE	
C#CC1(F)CN(C(=O)[C@@H](N)CO)C1	1954084307	FWOBDKGYTODYLX-LURJTMIESA-N	186.186	-1.510	30	10	AAEE	
C[C@H](C=O)N1C[C@H]2C[C@H]1[C@@H](O)[C@H]2O	1954502162	JLPJVHVOVILYFK-XGQMLPDNSA-N	185.223	-1.000	30	10	AAEE	
N#CCC(=O)N1C[C@H]2C[C@H]1[C@H](O)[C@H]2O	1955541865	SMMQKTWLRFFTMC-OVLTXKMTSA-N	196.206	-1.147	30	10	AAEE	
C=CCS(=O)(=O)C[C@H](O)CN	2241451773	JGPOISGQEDOIRU-ZCFIWIBFSA-N	179.241	-1.093	30	10	AAEE	
CO[C@H](CN)COCC#CCO	2242445518	QKHHLFQISBJMTB-MRVPVSSYSA-N	173.212	-1.028	30	10	AAEE	
C#CC(=O)C1(S(C)(=O)=O)CNC1	2297011491	QTBIHOKPCRHVDL-UHFFFAOYSA-N	187.220	-1.425	30	10	AAEE	
N#CCCNC(=O)[C@@H]1C[C@@H](O)CN1	36667408	DVVPVSIWOMEBNH-RQJHMYQMSA-N	183.211	-1.261	30	10	AAEE	
CNS(=O)(=O)NCC/C(N)=N/O	161002309	FWEFIDPBIRVJOX-UHFFFAOYSA-N	196.232	-1.823	30	10	AAEE	
CNC(=O)[C@@H](C)N/C(=N/N)NC	164689274	HPBBCFANPAWEGS-SCSAIBSYSA-N	173.220	-1.840	30	10	AAEE	
NC(=O)C1(C(N)=O)CCC[C@H]1C=O	231494451	ZLJSIBIUHUPHPS-YFKPBYRVSA-N	184.195	-1.058	30	10	AAEE	
CON(C)C(=O)[C@H]1O[C@@H]1C(=O)O	238346042	PFZOYRACDRLQBP-IMJSIDKUSA-N	175.140	-1.142	30	10	AAEE	
NC(=O)O[C@@H]1O[C@H]1P(=O)(O)O	238607627	ZHWINRAIADGPHC-LWMBPPNESA-N	183.056	-1.058	30	10	AAEE	
N#C[C@H](N)[C@@H]1CC(=O)N1	260306572	WCARZAWBGXEPHI-IMJSIDKUSA-N	125.131	-1.274	30	10	AAEE	
Cn1nncc1C(=O)NO	306478966	FFRJRLRMRBQHHV-UHFFFAOYSA-N	142.118	-1.066	30	10	AAEE	
Cc1nnc(CN/C(N)=N/N)n1C	306630225	CPPCTPARLFEQSJ-UHFFFAOYSA-N	183.219	-1.598	30	10	AAEE	
O=C(NO)[C@@H]1C[C@H]1C(=O)NO	306658420	KVKBFQUEXWQXPR-PWNYCUMCSA-N	160.129	-1.367	30	10	AAEE	
O=C[C@H](O)[C@@H]1O[C@H](CO)CS1	307406767	DPBQVLNVKZTBHR-NGJCXOISSA-N	178.209	-1.003	30	10	AAEE	
C=C[C@H](O)[C@H](O)C(C)(CO)CO	379322479	JIRQEKJYCKQXNM-BQBZGAKWSA-N	176.212	-1.115	30	10	AAEE	
COC1([C-]2NC#CN2C)CNC1	642821393	MSOMHLDFACDVTI-UHFFFAOYSA-N	166.204	-1.082	30	10	AAEE	
C#CCCNC(=O)c1nnn(C)n1	697222293	AJOFFIBIXHLJMR-UHFFFAOYSA-N	179.183	-1.037	30	10	AAEE	
C#C[C@]1(O)CCN([C@H]2COC[C@H]2O)C1	708146377	YAPURJBWYAIMQV-AEJSXWLSSA-N	197.234	-1.184	30	10	AAEE	
N[C@@H]1CCN(CC#CCO)C1=O	717475117	HRNLVUBGDPVRJA-SSDOTTSWSA-N	168.196	-1.458	30	10	AAEE	
CC(=O)NCCCNC(=O)C#CCN	717556539	QKKKAYZHGOFOCS-UHFFFAOYSA-N	197.238	-1.409	30	10	AAEE	
C#CC[C@@H](O)CNC(=O)[C@@H]1CCN1	717896268	QGPMWWBKMKEHCH-SFYZADRCSA-N	182.223	-1.151	30	10	AAEE	
NCC#CC(=O)NC[C@H]1C[C@H](O)C1	720949355	ILGJFJNYFDFUIT-ZKCHVHJHSA-N	182.223	-1.164	30	10	AAEE	
O=C1CN=C(NN=C2CCOC2)N1	863175115	SCENMKJTXZZPOE-UHFFFAOYSA-N	182.183	-1.162	30	10	AAEE	
CC1=C=C([C@@H](O)[C]2NC#CN2C)NN1	885206542	RROATRLMDNNMDQ-MRVPVSSYSA-N	191.214	-1.215	30	10	AAEE	
CC1(/N=C2/C#CC(=C=N)NN2)CNC1	885543228	VXWAWBQNOWSAFH-UHFFFAOYSA-N	189.222	-1.010	30	10	AAEE	
N#CCS(=O)(=O)N[C@@H](CN)CO	1880912061	HVJKPWFOUZAFAI-YFKPBYRVSA-N	193.228	-2.251	30	10	AAEE	
C=C[C@]1(O)CCN(S(N)(=O)=O)C1	1881282192	QHUXQJBQVPYLLB-LURJTMIESA-N	192.240	-1.187	30	10	AAEE	
C[C@H](N)[C@H](O)C(=O)N(CC#N)CC#N	1884555071	JMTWVIRRUSCMMP-BQBZGAKWSA-N	196.210	-1.430	30	10	AAEE	
C#CCN(C)C[C@@H]1NCC[C@@H](O)[C@H]1O	1886187636	JIOFKKURZOEPRD-AEJSXWLSSA-N	198.266	-1.365	30	10	AAEE	
NC[C@H](O)C(=O)C#CC1[C@@H]2COC[C@@H]12	1890540794	VWFBRVIDAHEUDT-NRPADANISA-N	195.218	-1.229	30	10	AAEE	
C#CCCOC(=O)C(N)(CO)CO	1892575721	YHJVBLSSFQEDDF-UHFFFAOYSA-N	187.195	-1.765	30	10	AAEE	
Cn1nnnc1C(=O)[C@](C)(O)C=O	1929126330	HPKDPHZIQSCHMC-ZCFIWIBFSA-N	184.155	-1.657	30	10	AAEE	
C#CC1CN([C@@H]2CC(=O)NC2=O)C1	1930575291	OJKLYEVNCVXKCZ-SSDOTTSWSA-N	178.191	-1.034	30	10	AAEE	
C#CCN(CCO)[C@H]1CN(C)C[C@H]1O	1935085670	DNSOPOIZYNMJON-VHSXEESVSA-N	198.266	-1.411	30	10	AAEE	
C#CC#CCN[C@@H]1COC[C@H]1N	1953736926	IZTKSWUOPMGAPQ-RKDXNWHRSA-N	164.208	-1.061	30	10	AAEE	
C=C[C@@H](C(=O)O)N1CC(NC(N)=O)C1	1955967437	FNMSUMIZAGBOKT-LURJTMIESA-N	199.210	-1.022	30	10	AAEE	
C#CCC(=O)NC1CN(CC(=O)O)C1	1956724020	NQXILRUSULYVBH-UHFFFAOYSA-N	196.206	-1.105	30	10	AAEE	
C=C[C@H](NC=O)[C@H](O)CO	38972931	GRYRABAFNHUWBR-NTSWFWBYSA-N	145.158	-1.360	30	10	AAEE	
O=C(C[C@H]1CNCCO1)NO	85620271	OMLXGZJDACRZFG-YFKPBYRVSA-N	160.173	-1.130	30	10	AAEE	
O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O	100898448	UYUXSRADSPPKRZ-NEEWWZBLSA-N	176.124	-2.807	30	10	AAEE	in-vitro
CN/C(=N/N)NCCOCCOC	164667771	IJFNPOKMZQSZJK-UHFFFAOYSA-N	190.247	-1.312	30	10	AAEE	
C[C@@H]1CN(O)C(=O)[C@H]1NN	211810076	HRXGDQPORDLZPF-DMTCNVIQSA-N	145.162	-1.314	30	10	AAEE	
O=C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	220054836	OTIVWTQFQXQFRI-CQOGJGKDSA-N	192.167	-2.972	30	10	AAEE	
C[C@@H](C#N)CNC[C@H](O)C(N)=O	228688657	MNXPQLYMIGEKBC-WDSKDSINSA-N	171.200	-1.418	30	10	AAEE	
CCN(CC=O)CC(N)=O	231822862	JLWHKYOUZXGZSU-UHFFFAOYSA-N	144.174	-1.008	30	10	AAEE	
C#CC[C@H](C)NC[C@H](N)C(N)=O	235077492	YCXMWPSKRXPRPT-BQBZGAKWSA-N	169.228	-1.200	30	10	AAEE	
CC#CCNS(=O)(=O)CCN	307661448	VFRUROKYEAKPIZ-UHFFFAOYSA-N	176.241	-1.112	30	10	AAEE	
N#CCCNCC(=O)NC(N)=O	379326423	HXAAAQRVCOPUND-UHFFFAOYSA-N	170.172	-1.315	30	10	AAEE	
C#C[C@H](CO)NC(=O)C1=C=S=NN1	642870317	HABKNRDMSYMEPU-RXMQYKEDSA-N	197.219	-1.834	30	10	AAEE	
C#CCC(=O)NC[C@H]1CNC[C@H]1O	702799682	ZHEGTGRUNVUZOF-HTQZYQBOSA-N	182.223	-1.294	30	10	AAEE	
CN(CC=O)C(=O)Cn1cnnn1	714634010	YYJWNDXHNPTWLE-UHFFFAOYSA-N	183.171	-1.670	30	10	AAEE	
C[C@@H](O)[C@H](O)CNCC#N	717372516	BWQWVVNQKHOCGI-PHDIDXHHSA-N	144.174	-1.159	30	10	AAEE	
C#CCNC(=O)[C@H](C)NCC#CCO	717447754	SOCVRNGBWSJAQQ-VIFPVBQESA-N	194.234	-1.290	30	10	AAEE	
NCC#CC(=O)NC[C@H](O)C(F)F	717477897	DCTIEEOMYBCNIG-YFKPBYRVSA-N	192.165	-1.309	30	10	AAEE	
O=C1C#C[C]([C@H]2CCNC2)NN1	885194566	NYGMAMSWMTZSRK-LURJTMIESA-N	164.188	-1.234	30	10	AAEE	
CN1NC(C(=O)NCCC#N)=C=C1N	885614828	AUABNWVBJPGYRX-UHFFFAOYSA-N	193.210	-1.251	30	10	AAEE	
NC(=O)C1CN(C2=N[C-](F)NC#C2)C1	885799620	XMXOGVYDIBYQPD-UHFFFAOYSA-N	195.177	-1.217	30	10	AAEE	
CCC(=O)NC[C@H](CO)NCC#N	1676492933	PLYUHRBAAKSQIU-SSDOTTSWSA-N	185.227	-1.013	30	10	AAEE	
CC#CCNC(=O)[C@@H](O)CN	1880162977	WJIKNTJYKPIMDI-LURJTMIESA-N	156.185	-1.555	30	10	AAEE	
C#C[C@@H](N)COC[C@](C)(O)CO	1880675171	VJXNUBYKUSSTBY-HTQZYQBOSA-N	173.212	-1.293	30	10	AAEE	
N#CCS(=O)(=O)C[C@H](N)C(=O)O	1881295368	KUDZLSLHZDLWOI-BYPYZUCNSA-N	192.196	-1.663	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@@H]1CONC1=O	1882538588	MTHVBBSTRLZDPW-RFZPGFLSSA-N	185.183	-1.954	30	10	AAEE	
N#CC1(F)CN(C[C@@H](O)C(=O)O)C1	1888376155	CWXIBPKNLUIHKF-RXMQYKEDSA-N	188.158	-1.021	30	10	AAEE	
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NCCCNC(=O)[C@H](O)C=O	1866087521	MONPGORJYNFSJX-RXMQYKEDSA-N	160.173	-1.989	30	10	AAEE	
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NC(=O)NCC1CN(CC#CCO)C1	1887054018	RBNPGSLZZJHTQD-UHFFFAOYSA-N	197.238	-1.418	30	10	AAEE	
C[C@@H](CN)N(C)C(=O)C(=O)NCC#N	1888758718	ZPZQIXSMEVITLK-LURJTMIESA-N	198.226	-1.568	30	10	AAEE	
OCC#CCCNC[C@H]1COCCN1	1892480665	UWTQYGFDJYHYHY-JTQLQIEISA-N	198.266	-1.050	30	10	AAEE	
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C[C@H](O)[C@H](N)C(=O)NCC#N	1953343321	CYORKAHODATMSF-WHFBIAKZSA-N	157.173	-1.666	30	10	AAEE	
O=C(O)C#CCN=c1[nH]nco1	1953652151	UCGAHEZKRKAIHD-UHFFFAOYSA-N	167.124	-1.009	30	10	AAEE	
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C#CCCOC(=O)[C@H](N)CC(N)=O	1954414516	HQTOBHKPWQTNOX-ZCFIWIBFSA-N	184.195	-1.244	30	10	AAEE	
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NC[C@H](O)C=O	104641581	VVEOHAVMQFFHBK-VKHMYHEASA-N	89.094	-1.495	30	10	AAEE	
C#CC[C@H](NC(=O)C1CNC1)C(=O)O	127619116	RWEHHPYMUYUNJG-ZETCQYMHSA-N	196.206	-1.202	30	10	AAEE	
CO[C@@]1(CN/C(N)=N/N)CCOC1	159253548	KITJHXFXSKBXRR-SSDOTTSWSA-N	188.231	-1.430	30	10	AAEE	
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O[C@H]1[C@@H](O)[C@@H](CS)O[C@@H](O)[C@@H]1O	200949667	OMLRWUJGVBOYQP-FPRJBGLDSA-N	196.224	-2.284	30	10	AAEE	in-vitro
CC#CC(=O)N[C@@H](CCO)C(=O)O	232625959	MMYBLGVFQVALKJ-LURJTMIESA-N	185.179	-1.039	30	10	AAEE	
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CO[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)C=O	238765643	GQYKSISLCPUNJT-JRTVQGFMSA-N	194.183	-2.725	30	10	AAEE	
C#CC(=O)N1CC(CC(N)=O)C1	306184676	LYJJNAGKYJGGIW-UHFFFAOYSA-N	166.180	-1.047	30	10	AAEE	
C#CC1=C[C@H](O)[C@@H](O)[C@H](CO)O1	306329883	BWDIHPAJICEUJA-BIIVOSGPSA-N	170.164	-1.384	30	10	AAEE	
CC[C@H](N/C(N)=N/N)[C@H](C)O	306878593	ITIOXBOKTGVVHX-WHFBIAKZSA-N	160.221	-1.076	30	10	AAEE	
CO[C@@H]1OC[C@H](C#N)[C@H](O)[C@@H]1O	307745582	SIVBHOXVNVTUEZ-ZTYPAOSTSA-N	173.168	-1.149	30	10	AAEE	
C[N+]1=C=C(C[C@@H](C#N)C(=O)O)NN1	642841589	CVMMVKQDIKKOIJ-YFKPBYRVSA-O	181.175	-1.180	30	10	AAEE	
C#CC(=O)N[C@@H](C(=O)OC)[C@H](C)O	707722696	MOLOAGLJKVFJMU-CAHLUQPWSA-N	185.179	-1.342	30	10	AAEE	
C[C@H](C=O)N1CC[C@@](O)(C(N)=O)C1	710702885	ZYJKPWNTVDNVCE-SVRRBLITSA-N	186.211	-1.504	30	10	AAEE	
NCC#CC(=O)NCCN1CC=CC1	717542900	DAZBTJNPOIDBGG-UHFFFAOYSA-N	193.250	-1.064	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H](C)NC	718142188	YBGVOPWSJMWFTH-RNFRBKRXSA-N	170.212	-1.295	30	10	AAEE	
CO[C@H]1CC[C@H]1N=C1NC(=O)C(=O)N1	724134704	ASIPBIADHYCNQF-UHNVWZDZSA-N	197.194	-1.234	30	10	AAEE	
C[C@@H](O)C(=O)NC[C]1NC#CN1	885197011	BYIMBCVFAYSZEE-RXMQYKEDSA-N	168.176	-1.916	30	10	AAEE	
C#CCC(=O)NC1=C=C(C(=O)O)[N]N1	885206598	SQNCJIGUTBUXJX-UHFFFAOYSA-N	192.154	-1.343	30	10	AAEE	
C=CC1(O)CN([C@@H]2CNC[C@H]2O)C1	1877268614	RGAQISKFTDZNNO-HTQZYQBOSA-N	184.239	-1.448	30	10	AAEE	
C=CCCN1C[C@H](O)[C@H](O)[C@H]1CO	1877827357	BMLIXKWJGGGDOU-HRDYMLBCSA-N	187.239	-1.039	30	10	AAEE	
CCNS(=O)(=O)NCC#CCN	1880674477	FIBMJMDDAXZDKM-UHFFFAOYSA-N	191.256	-1.608	30	10	AAEE	
C=C(CCN)CNS(=O)(=O)NC	1881375927	LISSUMRSUYBPLV-UHFFFAOYSA-N	193.272	-1.055	30	10	AAEE	
O=CCN1C[C@@H]2C[C@H](C1)[C@H](O)[C@@H]2O	1882455718	HEJISVPJGRTFJN-OJOKCITNSA-N	185.223	-1.141	30	10	AAEE	
N#CCNS(=O)(=O)[C@H]1CC[C@H]1N	1887814381	HHCATRRCHJTTLV-RITPCOANSA-N	189.240	-1.081	30	10	AAEE	
N#C[C@@H]1CN(C(=O)CO)[C@H]2CCN1C2	1891655168	CULVWBPRQAJDSJ-JGVFFNPUSA-N	195.222	-1.213	30	10	AAEE	
C#C[C@H](N)COc1ncc(N)c(=N)[nH]1	1896335847	YZSKFXJHDFSZHI-YFKPBYRVSA-N	193.210	-1.189	30	10	AAEE	
C#CCN1CC[C@@H](NC[C@@H](O)CO)C1	1903116711	IUNIAIRHORTIPP-NXEZZACHSA-N	198.266	-1.363	30	10	AAEE	
CC1[C@H](C(=O)NO)[C@H]1C(=O)NO	1923749305	NZZFZDLQHYQSBL-IMJSIDKUSA-N	174.156	-1.121	30	10	AAEE	
C#CC(=O)N[C@@H]1CCN(O)C1=O	1923803631	YQFDGZBZMWQWDA-RXMQYKEDSA-N	168.152	-1.274	30	10	AAEE	
N#C[C@@]1(NCCO)COC[C@@H]1N	1930132210	WAGORVKQDYPGIP-NKWVEPMBSA-N	171.200	-1.812	30	10	AAEE	
N[C@H]1COC[C@]1(O)C(=O)C1=COCC1	1930134140	JWJOQKSPVQQDJQ-IONNQARKSA-N	199.206	-1.052	30	10	AAEE	
N#CCONS(=O)(=O)CCON	1930369899	NIMYDNDTUFQWEY-UHFFFAOYSA-N	195.200	-1.749	30	10	AAEE	
C#CCN(CCO)C(=O)[C@H]1CCNO1	1933477843	RNGIXSXQKJAALX-MRVPVSSYSA-N	198.222	-1.266	30	10	AAEE	
N[C@H]1COC[C@@H]1OCC#CCO	1934396118	GDFPRUMXDQOHRD-YUMQZZPRSA-N	171.196	-1.275	30	10	AAEE	
C#CC#CCN[C@@H]1COC[C@H]1O	1953738877	KZVJDBHZKMXRMY-RKDXNWHRSA-N	165.192	-1.028	30	10	AAEE	
C=C(CC(CO)(CO)CO)C(=O)O	72188036	KKERIIZXBWXOBW-UHFFFAOYSA-N	190.195	-1.019	30	10	AAEE	
NC(=O)[C@H]1COCCN1CCC=O	129840716	BWMAISVUQPNPFY-SSDOTTSWSA-N	186.211	-1.239	30	10	AAEE	
C[C@H](CCO)N/C(N)=N/N	133332624	JHXYTGOMKMQBSE-SCSAIBSYSA-N	146.194	-1.465	30	10	AAEE	
NC(N)=N[C@@H]1CC[C@@H](C(=O)O)NC1	138825851	GXUYSOXYNHVMFM-UHNVWZDZSA-N	186.215	-1.535	30	10	AAEE	
CO[C@H](C=O)[C@@H](O)[C@@H](CO)OC	196459801	XMZCXDHDZDLJBC-FSDSQADBSA-N	178.184	-1.432	30	10	AAEE	
C[C@@]12BBBBBBBBB[C@]1(S)B2	227529493	IAAUZNTUWPBLOZ-PWNYCUMCSA-N	190.332	-5.582	30	10	AAEE	
C=C[C@@H](C)NC[C@@H](O)C(N)=O	228686870	XQTNLFWOGVNTQM-PHDIDXHHSA-N	158.201	-1.003	30	10	AAEE	
CC(C)(CNC/C(N)=N/O)C(N)=O	230398490	AMYOOIXKGYQQMJ-UHFFFAOYSA-N	188.231	-1.166	30	10	AAEE	
CC(=O)N[C@H]([C@@H](O)C=O)[C@@H](O)CO	238112749	HVDUNWHYMNKHNB-LYFYHCNISA-N	191.183	-2.596	30	10	AAEE	
O=C(O)C(=NO)c1nnn[nH]1	254312767	RAPQMIOPKKSIBO-UHFFFAOYSA-N	157.089	-1.537	30	10	AAEE	
N#C[C@H]1CS(=O)(=O)CCC(=O)N1	259937889	HTBDHUCQLWRIEA-YFKPBYRVSA-N	188.208	-1.187	30	10	AAEE	
CC[C@H](NC(N)=O)C(=O)NO	306474065	VMDSMASFZKYDRJ-VKHMYHEASA-N	161.161	-1.061	30	10	AAEE	
C[C@@H](C#N)C(=O)N[C@@H]1CONC1=O	307168360	VAWJFUVNQYKLMV-CRCLSJGQSA-N	183.167	-1.308	30	10	AAEE	
CNC(=O)CN1CCN(C)C[C@@H]1C#N	606271166	MVRSUJXCHHJKKL-QMMMGPOBSA-N	196.254	-1.128	30	10	AAEE	
CN1C#C[C-](C#CCO)N1	642815807	OZLDMOVIBSFBBU-UHFFFAOYSA-N	135.146	-1.075	30	10	AAEE	
C[C@@H](C#N)[C@@H](O)C1=C=[N+](C)NN1	642816843	FVKDAVPNJUJFJC-CAHLUQPWSA-N	167.192	-1.274	30	10	AAEE	
N#Cc1ncn(CCn2cnnn2)n1	711791288	AESWFBXGKKXMFX-UHFFFAOYSA-N	190.170	-1.164	30	10	AAEE	
NC[C@@H]1C[C@@H](C(=O)NO)CO1	713837105	LWPNKTZYTGUPRW-UHNVWZDZSA-N	160.173	-1.144	30	10	AAEE	
C#CC(=O)NC[C@@H](O)CN(C)C	717282942	WXESQELHTQAISU-SSDOTTSWSA-N	170.212	-1.342	30	10	AAEE	
NCC#CC(=O)N1CC(CO)C1	717443124	FAVZTZSBOKBXMO-UHFFFAOYSA-N	168.196	-1.601	30	10	AAEE	
CC[C@H](NC(=O)C#CCN)C(=O)NC	717569522	XMLDOKLCLCGPGQ-ZETCQYMHSA-N	197.238	-1.411	30	10	AAEE	
C#CC[C@@H](CO)NC(=N)N	717825314	ZTDJYKIECDKZLU-YFKPBYRVSA-N	141.174	-1.146	30	10	AAEE	
C#C[C@@H](CO)NC(=O)CCN	718142119	WICQKIHOUAXIHR-LURJTMIESA-N	156.185	-1.555	30	10	AAEE	
CCN1N[C]=C=C1[C@@H](N)[C-]1NC#CN1	885205518	LJDAKRSOTUZYNW-MRVPVSSYSA-N	189.222	-1.446	30	10	AAEE	
O=C1C[C@@H](NC[C]2C#CNN2)C(=O)N1	885210522	OVISSHXJVITYRS-ZCFIWIBFSA-N	193.186	-2.408	30	10	AAEE	
CN1N=C=C(C(=O)OCC#N)[C-]1N	885375167	BRAWAFYWKOPDEV-UHFFFAOYSA-N	179.159	-1.042	30	10	AAEE	
C[C@H](O)C1=NO/C(=C2\C#CN(C)N2)N1	885669018	YDSCTTSDYATPRA-GZNKVARCSA-N	194.194	-1.120	30	10	AAEE	
O=C(NC1CC(CO)C1)[C-]1C#CON1	885799991	NSWGIXUQELEWAN-UHFFFAOYSA-N	195.198	-1.099	30	10	AAEE	
N#C[C@H]1CNCCN1C(=O)CCO	1179572497	LNDNUXLJNVMORK-ZETCQYMHSA-N	183.211	-1.307	30	10	AAEE	
N#CCCN(CC(=O)O)C(=O)CN	1866303394	UHUCYCSORKHVIM-UHFFFAOYSA-N	185.183	-1.228	30	10	AAEE	
C#CCCN(C)C(=O)[C@H](O)CN	1880597276	FXHWBXLXTMWREL-SSDOTTSWSA-N	170.212	-1.212	30	10	AAEE	
N#CC1CN(C(=O)N[C@@H](CN)CO)C1	1885921962	RKFRJJGQLFURFS-ZETCQYMHSA-N	198.226	-1.529	30	10	AAEE	
CO[C@H]1C[C@H]1CN=C1NC(=O)C(=O)N1	1887308838	YLDVCMJFLDYNOC-WHFBIAKZSA-N	197.194	-1.377	30	10	AAEE	
C[C@H](N)C#CC(=O)N[C@H](C)CC(N)=O	1889817028	QRYHXFNHPMTHME-NKWVEPMBSA-N	197.238	-1.283	30	10	AAEE	
CN1CCN(N)C[C@@H]1C#N	1914898099	ZFDLMTMTHXFFET-LURJTMIESA-N	140.190	-1.000	30	10	AAEE	
C#C[C@H](CO)NC(=O)C1(OC)CNC1	1917727879	BNLRHQWBJWKPHD-SSDOTTSWSA-N	198.222	-1.915	30	10	AAEE	
C#CC(=O)N[C@@H]1C[C@@H](O)C[C@H]1O	1953618020	OCLGYDSRXVGTLU-FSDSQADBSA-N	169.180	-1.380	30	10	AAEE	
N[C@H]1CCCN(CC(=O)NO)C1	1953670391	FRAXCKZSDBYQSY-LURJTMIESA-N	173.216	-1.085	30	10	AAEE	
CN1C[C@H](NCCC#N)C(=O)N1	1953734783	DGQMGGSTNVTUKC-LURJTMIESA-N	168.200	-1.165	30	10	AAEE	
CC#CC[C@@H](CO)NC(=O)CNO	1954721539	NATWBZQRDBPWBR-ZETCQYMHSA-N	186.211	-1.144	30	10	AAEE	
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C#CCNC(=O)CN1OC[C@H](N)C1=O	2209871520	PAQCLZXIDJUGFR-LURJTMIESA-N	197.194	-2.163	30	10	AAEE	
C#CC1(NC(=O)C[C@H](O)CN)CC1	2241867690	VROJTGQNNDEDKS-ZETCQYMHSA-N	182.223	-1.022	30	10	AAEE	
O=C[C@@H](O)C[C@@H](O)[C@H](O)CO	4543972	KDSPLKNONIUZSZ-KVQBGUIXSA-N	164.157	-2.350	30	10	AAEE	
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C=CCN(CC(=O)O)C[C@@H](O)CO	122230868	OZKHEXIINSUPCB-SSDOTTSWSA-N	189.211	-1.088	30	10	AAEE	
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COC(=O)C[n+]1cc(O)on1	261160191	WSOOBFHVKZUMCI-UHFFFAOYSA-O	159.121	-1.159	30	10	AAEE	
CCNC(=O)CS(=O)(=O)CC=O	300757427	KRGQEDZKRTWKOM-UHFFFAOYSA-N	193.224	-1.264	30	10	AAEE	
CO[C@@H]1C[C@H](CO)N(/C(N)=N/O)C1	307424590	ORZVNNMLJMHTQK-PHDIDXHHSA-N	189.215	-1.228	30	10	AAEE	
C[C@@H](NCC#N)[C@H](O)CO	699007136	KNMIHILQXPBTFB-PHDIDXHHSA-N	144.174	-1.159	30	10	AAEE	
C=C[C@H](CO)NCc1nnnn1C	717554315	LFUYARJUFQAFLD-ZCFIWIBFSA-N	183.215	-1.153	30	10	AAEE	
O=C(NC[C]1C#CNN1)[C@H]1CCNC1	885211033	MECOFJDHKCKVMC-ZETCQYMHSA-N	193.230	-1.687	30	10	AAEE	
N[C@H]1COCC[C@@H]1OC[C]1C#CNN1	885216961	WSYXNTHQCZSITO-IUCAKERBSA-N	196.230	-1.280	30	10	AAEE	
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O=C1C[C@@H](O)CN1C[C-]1C#CON1	885405106	IGVMTZYCSZXEBU-SSDOTTSWSA-N	181.171	-1.393	30	10	AAEE	
CC(=O)C1=C=NNN1[C@H]1CCNC1=O	885668870	IGRGCNYQOWOTQY-LURJTMIESA-N	194.194	-1.247	30	10	AAEE	
CCS(=O)(=O)NCC#CCN	1880174351	OUHNXYJEUQZZSW-UHFFFAOYSA-N	176.241	-1.112	30	10	AAEE	
C=C[C@@H](N)C(=O)NCC(=O)N(C)C	1882533814	DTKVRJBCJKUPMP-ZCFIWIBFSA-N	185.227	-1.296	30	10	AAEE	
C=C[C@]1(O)CCN(C[C@@H](O)CN)C1	1883357522	TXYDVNOADXRNKQ-IUCAKERBSA-N	186.255	-1.071	30	10	AAEE	
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C#CC1(OC(=O)C(N)(CO)CO)CC1	1892574439	HHIZNRSCAWHDKU-UHFFFAOYSA-N	199.206	-1.623	30	10	AAEE	
Cn1nnnc1C#CCON	1923941516	JWFZBLGIARIJRG-UHFFFAOYSA-N	153.145	-1.548	30	10	AAEE	
C[C@@H](N)CS(=O)(=O)NCC#N	1932504398	KQYXEDMYFIFYKZ-RXMQYKEDSA-N	177.229	-1.223	30	10	AAEE	
O=c1ccnc(O)n1CC#CCO	1934385832	SFFQROVYJBVVNM-UHFFFAOYSA-N	180.163	-1.055	30	10	AAEE	
CC(=O)NS(=O)(=O)CC#N	1953177211	KTUZSQXBVKBTLL-UHFFFAOYSA-N	162.170	-1.024	30	10	AAEE	
C#CCCNC(=O)[C@H](N)[C@H](C)O	1953764338	FBYBMNQZRDLJRK-NKWVEPMBSA-N	170.212	-1.166	30	10	AAEE	
CC#CC(=O)[C@H](O)[C@@H]1COCCN1	1954102101	VECGNYFSBUPDPV-IONNQARKSA-N	183.207	-1.072	30	10	AAEE	
C=C[C@H](C(=O)O)N(C)C[C@@H](O)CN	1954653411	GFOGIMCTPDKECF-NKWVEPMBSA-N	188.227	-1.123	30	10	AAEE	
C[C@H](N)C#CC(=O)NCC1OCCO1	2297010546	TYRCUAZXIGLRJZ-ZETCQYMHSA-N	198.222	-1.174	30	10	AAEE	
O=C[C@@H](O)[C@H](O)CC(=O)C(=O)O	1529843	IMUGYKFHMJLTOU-NQXXGFSBSA-N	176.124	-2.049	30	10	AAEE	in-vitro,metabolite
C[N+]1(C)CC(=O)O[C@H](CO)C1	3069143	RFQDDKNVQONAHK-LURJTMIESA-N	160.193	-1.020	30	10	AAEE	
C#CC(=O)N[C@@H](CC(N)=O)C(=O)O	19514623	IKQPXQADJVGPDH-BYPYZUCNSA-N	184.151	-1.936	30	10	AAEE	
NC(N)=Nn1nccn1	104647586	OJIOCWLBNJGASL-UHFFFAOYSA-N	126.123	-1.685	30	10	AAEE	
N#CCS(=O)(=O)NC1(CO)CC1	126563612	FSVKJNJRVFBFMR-UHFFFAOYSA-N	190.224	-1.046	30	10	AAEE	
C#CC[C@H](N)C(=O)NCCC(=O)O	128461476	DHJSVMSKRYFTQX-LURJTMIESA-N	184.195	-1.072	30	10	AAEE	
CC#CCNC(=O)CNC(=O)CN	167912780	KGGUJGORPNDGGF-UHFFFAOYSA-N	183.211	-1.799	30	10	AAEE	
N#Cc1ccnc(S(N)(=O)=O)n1	231946083	BGMWUCVXUOPBRV-UHFFFAOYSA-N	184.180	-1.004	30	10	AAEE	
N#CC1(C(=O)NOCC(N)=O)CC1	236211250	FCZCPDUSHNGTGA-UHFFFAOYSA-N	183.167	-1.177	30	10	AAEE	
CN[C@@](C=O)(CC(=O)O)C(=O)O	238315043	UCKYJMQSKRVFOO-ZCFIWIBFSA-N	175.140	-1.297	30	10	AAEE	
N#C[C@@H]1NC[C@@H]2C(=O)NC(=O)[C@@H]12	260005993	HFHQAVNQLZHYAA-VAYJURFESA-N	165.152	-1.629	30	10	AAEE	
N#C[C@@H]1NCCN2CC[S@@](=O)C[C@H]12	260853267	WHOZQCCMIHBRCR-HHURGBBESA-N	199.279	-1.085	30	10	AAEE	
COC(=O)[C@@H]1CNC[C@@H](C#N)[C@H]1O	261272105	PRWOTGJSIXAXLL-FSDSQADBSA-N	184.195	-1.121	30	10	AAEE	
C#CC(=O)NCCS(C)(=O)=O	306259488	JGAKVRYNTZIFEZ-UHFFFAOYSA-N	175.209	-1.220	30	10	AAEE	
C#C[C@@H](C)N[C@@H]1CNC[C@H]1O	306425673	HLWPVMUQHSQHQQ-BWZBUEFSSA-N	154.213	-1.070	30	10	AAEE	
CCN(O)C(=O)[C@H]1C[C@H](O)CN1	306587380	SFEGSACDPPTFKW-NTSWFWBYSA-N	174.200	-1.053	30	10	AAEE	
O=C[C@@]12OC[C@@H](O1)[C@H](O)[C@@H](O)[C@@H]2O	306748757	CUUZMGXSFAAFEG-IBISWUOJSA-N	190.151	-2.607	30	10	AAEE	
CO/N=C/[C@H](O)[C@H](O)CO	307048314	BSMBTQSEWUAPEC-QXLYYGHCSA-N	149.146	-1.667	30	10	AAEE	
O=C(/C=C\CC(=O)NO)NO	307855006	CBCGOZCMVKQMJZ-UPHRSURJSA-N	160.129	-1.057	30	10	AAEE	
NC(=O)C(Cl)(C(N)=O)[N+](=O)[O-]	702792518	LKOAMCYQVKBLKT-UHFFFAOYSA-N	181.535	-1.831	30	10	AAEE	
CC#CC(=O)N[C@H]1CCNC[C@@H]1O	710444848	LGTZMYNEFQZRKH-YUMQZZPRSA-N	182.223	-1.151	30	10	AAEE	
CN(CC=O)C1=C=NNN1C	885247810	QHFVVGQDZUBHPZ-UHFFFAOYSA-N	154.173	-1.007	30	10	AAEE	
CC1=C(CNC(=O)C(=O)O)NC#CN1	885743315	SSBLGMAQRAQYAP-UHFFFAOYSA-N	195.178	-1.470	30	10	AAEE	
C[C@H]1NCC[C@@H]1NC(=O)[C-]1C#CON1	885758987	TZNZXOLKADKREP-RQJHMYQMSA-N	194.214	-1.119	30	10	AAEE	
C=C[C@H](N)C(=O)NCC(N)=O	1880289007	HGIMTMYUSXKSJE-BYPYZUCNSA-N	157.173	-1.899	30	10	AAEE	
C#CC1(OC[C@@H](N)C(=O)O)COC1	1881910963	BYYYNYRCROZXLP-ZCFIWIBFSA-N	185.179	-1.183	30	10	AAEE	
C=C[C@H](N)C(=O)N1C[C@H](O)[C@H](O)C1	1882535952	FPXNWQAOELVXPR-LYFYHCNISA-N	186.211	-1.936	30	10	AAEE	
C#CCN1CC[C@@H](NC(=N)NN)C1	1884094823	QLVUEDJKNVEQRA-SSDOTTSWSA-N	181.243	-1.318	30	10	AAEE	
C[C@@H](C#N)N1CCNC(=O)[C@@H]1C(N)=O	1886209080	XCJVXPODKSRBKR-WDSKDSINSA-N	196.210	-1.816	30	10	AAEE	
C#CCCOCC(=O)NCC(=O)NC	1887043961	WQCDQYBCXZFFAA-UHFFFAOYSA-N	198.222	-1.112	30	10	AAEE	
C#CC[C@H](O)CNC(=O)C#C[C@@H](C)N	1889817359	UTVUGFICQQYDQQ-BDAKNGLRSA-N	194.234	-1.163	30	10	AAEE	
NCC#CC(=O)NCCC#CCO	1892496490	AMRNHTSRNJOYJX-UHFFFAOYSA-N	180.207	-1.550	30	10	AAEE	
O=C(CS)N1CC(CO)(CO)C1	1914980789	CFFZSUKWMOFDLB-UHFFFAOYSA-N	191.252	-1.271	30	10	AAEE	
CS(=O)(=O)CCC=NNCCO	1923918086	GZEKUKHQTAUVED-UHFFFAOYSA-N	194.256	-1.011	30	10	AAEE	
C#CC[C@H](N)C1(O)CS(=O)(=O)C1	1929527854	UJTUFDCNHHEHGT-LURJTMIESA-N	189.236	-1.504	30	10	AAEE	
N#CCONC(=O)C[C@@H]1CNCCO1	1930355114	OFIOURWTHSFESD-SSDOTTSWSA-N	199.210	-1.064	30	10	AAEE	
C#CC(=O)[C@@H](O)[C@H]1COCCN1	1953716167	ZTXNJGBRWFZZEX-SVRRBLITSA-N	169.180	-1.462	30	10	AAEE	
C#CC(=O)NC[C@](O)(CO)COC	1954372637	XRADTKOXWLVIRY-QMMMGPOBSA-N	187.195	-1.894	30	10	AAEE	
N#CCC(=O)N1C[C@H]2C[C@H]1[C@H](O)[C@@H]2O	1955541860	SMMQKTWLRFFTMC-BUVSBJAHSA-N	196.206	-1.147	30	10	AAEE	
CC#CC(=O)N[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O	1956270354	YSXRLTFMODVECV-CRYJXSNHSA-N	199.206	-2.019	30	10	AAEE	
C#CC#CCNC(=O)[C@H]1CNCCO1	1957137243	WIWOHKLKYVHKSY-SECBINFHSA-N	192.218	-1.272	30	10	AAEE	
OC[C@H](O)[C@H](O)[C@@H](O)/C=N/O	28538503	OKDOWAAKOUUJPX-QXFJXBHLSA-N	165.145	-2.479	30	10	AAEE	
CS(=O)(=O)NCC/C(N)=N/O	54155957	WXVLQYIBCHOMFT-UHFFFAOYSA-N	181.217	-1.328	30	10	AAEE	
NC(=O)CN(CC(N)=O)/C(N)=N/O	61809749	RNQKDTULSPRXPH-UHFFFAOYSA-N	189.175	-3.037	30	10	AAEE	
CNC(=O)CN[C@H](C)/C(N)=N/O	70605093	DCTIXFAZNXZCEC-SCSAIBSYSA-N	174.204	-1.543	30	10	AAEE	
C[C@@H](C/C(N)=N/O)N[C@@H](C)C(N)=O	70605616	IZNLGNHJSAQQAN-WHFBIAKZSA-N	188.231	-1.025	30	10	AAEE	
C=CCn1c(=O)c(N)c(N)n(C)c1=O	75599090	QVGHDXRPNAXNJK-UHFFFAOYSA-N	196.210	-1.103	30	10	AAEE	
CN1CCN(C[C@H](N)C=O)CC1	84332057	ALWKJCCJZQCADF-QMMMGPOBSA-N	171.244	-1.240	30	10	AAEE	
NOC(=O)CC[C@H](N)C(=O)O	112932447	DFRUPNBMZPUAJE-VKHMYHEASA-N	162.145	-1.405	30	10	AAEE	
C#C[C@@H](C)NC[C@H](O)CO	135171264	XNLZGXVHBJNSEE-RQJHMYQMSA-N	143.186	-1.049	30	10	AAEE	
COCCNC(=O)CN/C(N)=N/N	161516764	QYZLJSNDIQMRHL-UHFFFAOYSA-N	189.219	-2.473	30	10	AAEE	
N#CCS(=O)(=O)NC/C=C/CN	164517734	FZLHTACJXGYRSS-OWOJBTEDSA-N	189.240	-1.056	30	10	AAEE	
N/C(CCN[C@@H]1CNC(=O)C1)=N\O	229154069	RVRPKPKHXUADPA-YFKPBYRVSA-N	186.215	-1.399	30	10	AAEE	
O/N=C/[C@H](O)[C@@H](O)/C=N/O	238614722	RXNMSEXNJZTYPP-BWKOWZCUSA-N	148.118	-1.372	30	10	AAEE	
OC[C@H](O)[C@@H]1O/C(=N\O)[C@@H](O)[C@H]1O	306191604	RHZCMQNFTVBZJE-HFTOMYNSSA-N	193.155	-2.752	30	10	AAEE	
O=[S@]1OC[C@@H]2OC[C@H](O)[C@@H]2O1	306334232	FXVVITKPJXVMEF-UCPFECMDSA-N	180.181	-1.260	30	10	AAEE	
Cn1cc(/C=N/O)c(=O)n(C)c1=O	306474692	WAGOTQNFCYSGHH-FPYGCLRLSA-N	183.167	-1.108	30	10	AAEE	
CN1CC(NS(=O)(=O)CC#N)C1	306625298	GRXNKNHYFPCCRR-UHFFFAOYSA-N	189.240	-1.257	30	10	AAEE	
O=CCN1CC[C@@H](O)[C@@H](CO)C1	307183299	PHAKVSHECZIEIS-HTQZYQBOSA-N	173.212	-1.140	30	10	AAEE	
C#CCONC(=O)CNC	307482270	QOIHRVYCOAYVAW-UHFFFAOYSA-N	142.158	-1.113	30	10	AAEE	
NOC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O	308114491	SSTVTHKSTRLFFP-AZGQCCRYSA-N	195.171	-3.481	30	10	AAEE	
CC(C)(CNC(N)=NN)OCCO	308185593	FKCDNQRMPMQZKM-UHFFFAOYSA-N	190.247	-1.448	30	10	AAEE	
C[C@H](O)[C@H](O)[C@H]([C@@H](O)C=O)N(C)C	388428632	IJUPCLYLISRDRA-XAMCCFCMSA-N	191.227	-1.782	30	10	AAEE	
C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=NO	388509053	QECAMBVYISPTOG-FSIIMWSLSA-N	179.172	-2.090	30	10	AAEE	
CC#CC(=O)N[C@@H](C)[C@@H](O)CO	698902384	MYRFCTBSFUKWIP-BQBZGAKWSA-N	171.196	-1.132	30	10	AAEE	
C=C(CNC[C@@H](O)[C@H](C)O)C(=O)O	717381572	ZFAAJGUVJCEILY-NKWVEPMBSA-N	189.211	-1.042	30	10	AAEE	
C#CC(=O)NCC[C]1NC#CN1	885194352	GXWFKUKKHUTUFL-UHFFFAOYSA-N	162.172	-1.273	30	10	AAEE	
O=C1NCC[C@@H]1NC[C]1NC#CN1	885199587	XFESMHWAWSUTSL-LURJTMIESA-N	179.203	-1.935	30	10	AAEE	
O[C@@]1(C#C[C]2C#CNN2)CCCNC1	885204394	ALHWPMWEVKLTRN-SNVBAGLBSA-N	190.226	-1.295	30	10	AAEE	
CO[C-]1NC#CN/C1=N/C1CNC1	885375988	XIUPXWOVAUVYMR-UHFFFAOYSA-N	179.203	-1.396	30	10	AAEE	
CN(CC(N)=O)C(=O)[C-]1C#CON1	885425558	YDEZYNXZTWSNHL-UHFFFAOYSA-N	182.159	-2.042	30	10	AAEE	
CN1NC#C[C-]1C(=O)[C@@H]1CNCCO1	885754097	FCNUYHQOWSBTHZ-QMMMGPOBSA-N	194.214	-1.513	30	10	AAEE	
CN1C[C@@H](NC[C-]2C#CON2)CC1=O	885757291	BQEAAMNVNCWJKJ-QMMMGPOBSA-N	194.214	-1.166	30	10	AAEE	
OC[C@@H]1O[C@@H](C=NO)[C@H](O)[C@H]1O	1085210301	LOWIEQVCSWOMAE-BXKVDMCESA-N	177.156	-2.072	30	10	AAEE	
Cn1nnc(C(=O)NCC#CCN)n1	1884825880	UQRVIHSNKWLIQH-UHFFFAOYSA-N	194.198	-2.098	30	10	AAEE	
N#CC1(C(=O)N[C@@H]2CNC[C@@H]2O)CC1	1885944652	YOQQIUUHHGRMKK-RQJHMYQMSA-N	195.222	-1.261	30	10	AAEE	
C=C[C@H](N)C(=O)NCCn1ccnn1	1886051918	CLHRXYAQECXEFB-ZETCQYMHSA-N	195.226	-1.092	30	10	AAEE	
C#CCOC(=O)N=c1nc(CN)[nH][nH]1	1886117270	BBQOMWXQDKBDEQ-UHFFFAOYSA-N	195.182	-1.133	30	10	AAEE	
C[C@@H](N)C#CC(=O)NCCOC(=N)O	1889815616	AWXNHJSLDBXNCL-ZCFIWIBFSA-N	199.210	-1.037	30	10	AAEE	
C#CCCN(C)C[C@@H]1NC[C@H](O)[C@@H]1O	1900224907	UKJFJNZCODAIPA-LPEHRKFASA-N	198.266	-1.365	30	10	AAEE	
C#CCOC1CN([C@@H]2CNC[C@@H]2O)C1	1929069552	QGRJYVIUIXEZFZ-ZJUUUORDSA-N	196.250	-1.347	30	10	AAEE	
C=C1CCN(C[C@@]2(O)CNC[C@H]2O)C1	1935265626	JKRXCWJXICYLSA-ZJUUUORDSA-N	198.266	-1.057	30	10	AAEE	
N#CCC(=O)N[C@H]1CNOC1	1953340327	BPGGKTHNLRUXPX-YFKPBYRVSA-N	155.157	-1.080	30	10	AAEE	
C#C[C@H]1CCN1C(=O)[C@H](N)[C@@H](C)O	1954254195	ADGIBZSGDUTPNC-GJMOJQLCSA-N	182.223	-1.071	30	10	AAEE	
N[C@@H]1C[C@]2(C(=O)NCC#CCO)C[C@H]12	1955576111	IUJZIQFKEQOTNU-NQMVMOMDSA-N	194.234	-1.164	30	10	AAEE	
C#CCOCC(=O)NCC#CCO	1963744994	FNAVIZQQRDQLFL-UHFFFAOYSA-N	181.191	-1.252	30	10	AAEE	
N#C[C@@](CN)(CF)NCCO	2241266061	FRUQMWFHIODQBH-LURJTMIESA-N	161.180	-1.241	30	10	AAEE	
C#C[C@@H](O)[C@@H](N)C(=O)O	13354065	RBWXRFBKVDBXEG-QWWZWVQMSA-N	129.115	-1.608	30	10	AAEE	
N#CCNC(=O)C(=O)N1CCOCC1	37242492	VTFFXLBNCBJUBN-UHFFFAOYSA-N	197.194	-1.515	30	10	AAEE	
CS(=O)(=O)OC[C@H](O)[C@H]1CO1	38523389	RWHFAHDZGBOUSK-CRCLSJGQSA-N	182.197	-1.278	30	10	AAEE	
C/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	104505492	RKMBAGSNCOGHAE-SGCUAZMZSA-N	193.199	-2.877	30	10	AAEE	
C[C@H]1NC(=O)CN(O)C1=O	104611783	KBPHASUAXSWZOF-GSVOUGTGSA-N	144.130	-1.278	30	10	AAEE	
C#CCNC(=O)[C@H](C)NC(=O)[C@@H](C)N	238406227	MTAKIULXUQYYCI-RQJHMYQMSA-N	197.238	-1.412	30	10	AAEE	
CO[C@H](O[C@H](C=O)CO)[C@@H](O)C=O	238408939	STOVDCYPCVBWCX-DSYKOEDSSA-N	192.167	-1.905	30	10	AAEE	
C#CCN1C[C@@H]([C@H](O)CO)NC1=O	238708256	SZKVZDKLVORGOZ-NKWVEPMBSA-N	184.195	-1.633	30	10	AAEE	
N#CC1=NS(=O)(=O)C(C(N)=O)=C1	260259582	UCHBLWFVRSVMSZ-UHFFFAOYSA-N	185.164	-1.336	30	10	AAEE	
CC#CC(=O)NC(C(=O)O)C(=O)O	306272125	WFADXYNJABYMIR-UHFFFAOYSA-N	185.135	-1.336	30	10	AAEE	
C=C[C@](O)(CO)[C@@H]1C[C@@H](O)[C@@H](O)O1	306362393	SNDQFJSEHXRMSN-KVPKETBZSA-N	190.195	-1.636	30	10	AAEE	
NC[C@@H]1O[C@@H](CN)[C@H](S)[C@H]1O	306722456	IUTSMDOWSKMENX-BXKVDMCESA-N	178.257	-1.670	30	10	AAEE	
C[C@H](O)CN(CCO)CC(N)=NO	308137463	JEFJNZNMNCWXIH-LURJTMIESA-N	191.231	-1.592	30	10	AAEE	
C[N+]1=C=C([C@](C)(O)CC#N)NN1	642875062	ICLPAYINYSVSDD-SSDOTTSWSA-N	167.192	-1.130	30	10	AAEE	
Cn1nnc(C#C[C@]2(O)CCNC2)n1	708169514	RTXOEOKPXNXQAY-QMMMGPOBSA-N	193.210	-1.714	30	10	AAEE	
C#CC[C@H](O)CNCCn1cnnn1	711891164	ITQDPPPSZFCLEN-QMMMGPOBSA-N	195.226	-1.353	30	10	AAEE	
CN1CCN(C(=O)C#CCN)CC1=O	717498067	NBEFNCBGEBDDDL-UHFFFAOYSA-N	195.222	-1.751	30	10	AAEE	
NCC#CC(=O)N[C@H]1COCC[C@@H]1O	717544349	SZRQKIFCUXPWGN-YUMQZZPRSA-N	198.222	-1.786	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H]1C[C@@H](O)CN1	718149881	IZIVOIVOXDVFPG-BWZBUEFSSA-N	198.222	-2.181	30	10	AAEE	
C[C@@H](O)C1=N/C(=C2\NC#CN2C)NO1	885668924	NWILHBBPWVUWSZ-MPLXJBJVSA-N	194.194	-1.120	30	10	AAEE	
CN(C)C(=O)CN1NC(=N)C#C[C-]1O	885802873	VOWZHSCNWJQNRR-UHFFFAOYSA-N	195.202	-1.263	30	10	AAEE	
N#CCCN1CC(S(N)(=O)=O)C1	930727169	KATXDLGLIRCWEK-UHFFFAOYSA-N	189.240	-1.127	30	10	AAEE	
C=C[C@@H](O)CNCC(N)=O	1253564871	JJUHKDMUIMARJI-RXMQYKEDSA-N	144.174	-1.392	30	10	AAEE	
CN(C)CC(=O)N[C@@H](C#N)CO	1328406185	DQKBGMFKRLDYII-LURJTMIESA-N	171.200	-1.451	30	10	AAEE	
C=C[C@H](N)C(=O)NC[C@@H](O)CO	1880959206	UXIMYSOTVBPCAC-RITPCOANSA-N	174.200	-2.031	30	10	AAEE	
C#C[C@@H]1CCN1C(=O)[C@H](O)[C@@H](C)N	1881802786	HEROVGARCAYTFY-BWZBUEFSSA-N	182.223	-1.071	30	10	AAEE	
C#CCOCC(=O)NC(CN)CN	1882745341	UHRYFOYXQFQPBJ-UHFFFAOYSA-N	185.227	-1.962	30	10	AAEE	
C#CCNCCO[C@@H]1CN(C)C[C@H]1O	1884834213	GUNXCOIRFXUKIA-NXEZZACHSA-N	198.266	-1.099	30	10	AAEE	
NCC#CC(=O)N1CC[C@@H]2[C@H](O)C[C@H]21	1885075106	IHBRMOUSLMPIRO-DJLDLDEBSA-N	194.234	-1.070	30	10	AAEE	
C#CC(=O)N1C[C@H]2CS(=O)(=O)[C@H]2C1	1887071616	HTCPYSBKEJOACY-BQBZGAKWSA-N	199.231	-1.125	30	10	AAEE	
C#CCNC(=O)CNC(=O)[C@H](N)C=C	1887695587	ZOTOCQZTTIIHDS-SSDOTTSWSA-N	195.222	-1.635	30	10	AAEE	
C#CCNC(=O)CNC1=CC(=O)OC1	1901789240	ILZHRIMEJSXNML-UHFFFAOYSA-N	194.190	-1.234	30	10	AAEE	
CN(C)CC#CCN[C@H]1COC[C@@H]1N	1930134347	LEISLBNHKAEVKE-UWVGGRQHSA-N	197.282	-1.133	30	10	AAEE	
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C#CCNC(=O)c1nc(CN)no1	2241697253	WYPQFSWAQOZRHB-UHFFFAOYSA-N	180.167	-1.109	30	10	AAEE	
C#CC(CO)(CO)NC(=O)[C@H](C)O	2242276269	HAXDJLJNCMDVOL-LURJTMIESA-N	187.195	-2.160	30	10	AAEE	
C#CC(CO)(CO)N[C@@H]1CNC1(C)C	2242288445	IIWDOVPLMFDKFS-MRVPVSSYSA-N	198.266	-1.317	30	10	AAEE	
C[C@H]1C(=O)NC(=O)CN1CC=O	85087690	NTFJRYXQSLVQCD-YFKPBYRVSA-N	170.168	-1.468	30	10	AAEE	
Cn1cnc(CCN/C(N)=N/N)n1	87766296	AAJJZLHYDDRBOM-UHFFFAOYSA-N	183.219	-1.864	30	10	AAEE	
CNC(=O)CC(=O)NO	200790906	IEBOAKXAEWYUSY-UHFFFAOYSA-N	132.119	-1.372	30	10	AAEE	
N/N=C/[C@@H](O)CO	238551755	YDGNXAFVYUQOEM-MLWDZASISA-N	104.109	-1.716	30	10	AAEE	
N#C[C@@H]1[C@H](O)CNC[C@@H]1O	260529484	RPKWDDLXSCAETB-STNDOWJSSA-N	142.158	-1.549	30	10	AAEE	
CN/C(=N\N)NCc1cc(=O)n(C)[nH]1	307161955	XXAZPSBVWLYXNI-UHFFFAOYSA-N	198.230	-1.748	30	10	AAEE	
N#CC[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	307178018	IUFWUKFWZYCQFM-DXYLWFGTSA-N	173.168	-2.027	30	10	AAEE	
O=C[C@@H]1O[C@H](O)[C@H](O)[C@@H]1O	307510994	BYJWRSBVRKMRDN-RSJOWCBRSA-N	148.114	-2.376	30	10	AAEE	
C=C[C@](O)(CO)[C@H](O)[C@@H](O)CO	308010879	FZWMIWLTOYKUCG-XVMARJQXSA-N	178.184	-2.390	30	10	AAEE	
CCNC(=O)NCCNC(N)=NN	308302695	LTWBKGAQNDXYQS-UHFFFAOYSA-N	188.235	-1.917	30	10	AAEE	
C=CCN(C)N1CC[C@](O)(C(N)=O)C1	697094747	OPRBGAOWBCTOTC-SECBINFHSA-N	199.254	-1.059	30	10	AAEE	
C[C@@H](NC(=O)CC#N)[C@@H](O)CO	705013115	ARWUBLVCWDZYNF-RITPCOANSA-N	172.184	-1.242	30	10	AAEE	
C#C[C@@]1(O)CCN(C[C@H](O)C(=O)O)C1	708165624	MQOJCJXDSAVINC-IONNQARKSA-N	199.206	-1.498	30	10	AAEE	
Cn1cnnc1C#C[C@]1(O)CCNC1	708167506	JHRQUWPFPXMPDP-VIFPVBQESA-N	192.222	-1.109	30	10	AAEE	
C#CC[C@@H](CO)NC(=O)[C@H]1CCN1	717785432	DRXRBEJEAFQJKY-JGVFFNPUSA-N	182.223	-1.151	30	10	AAEE	
CN1C(=O)OC[C@@H]1C(=O)NO	878096633	WMMVDKVERMAIAS-GSVOUGTGSA-N	160.129	-1.058	30	10	AAEE	
CO[C@H](C)C(=O)C1=C=[N+](C)NN1	885306143	YSWNYMAYBGGYTE-RXMQYKEDSA-N	170.192	-1.191	30	10	AAEE	
CCN1C#CN[C-]1[C@@H](O)C(=O)O	885317613	HMKWOVAECYNNCR-RXMQYKEDSA-N	169.160	-1.235	30	10	AAEE	
O=C1C#C[C-](C(=O)N2CC=CC2)NN1	885571078	UISKJUUEZZJRRA-UHFFFAOYSA-N	190.182	-1.445	30	10	AAEE	
C#C[C@H](C)NC(=O)[C-]1C#CC(=O)NN1	885573022	LQEOXKPSLCPTNL-LURJTMIESA-N	190.182	-1.706	30	10	AAEE	
CC(=O)C1=C=[N+]([C@H]2CCNC2=O)NN1	885668947	QYIITBVZPBQJBH-ZETCQYMHSA-O	195.202	-1.947	30	10	AAEE	
CN1C#CN[C-]1[C@H](O)[C@]1(N)CCOC1	885849933	FGERDPPQADRRBZ-CBAPKCEASA-N	196.230	-1.592	30	10	AAEE	
NCC#CC(=O)NC[C@@H]1CC[C@H]1O	1878007792	DSXIIOOWXMVKJZ-JGVFFNPUSA-N	182.223	-1.164	30	10	AAEE	
C#CC[C@@H](CN)OC[C@H](O)CO	1880561886	NRBCWCPBGZHLAI-SFYZADRCSA-N	173.212	-1.293	30	10	AAEE	
C=C[C@@H](N)C(=O)N(O)CC(=O)O	1880954927	DFKFIBDFVYCMLF-SCSAIBSYSA-N	174.156	-1.198	30	10	AAEE	
C=C[C@@H](O)CN1C[C@H](O)C[C@@H](O)C1	1883342152	IBSNQOIXXISGDE-IWSPIJDZSA-N	187.239	-1.039	30	10	AAEE	
N#Cc1nc(=N[C@H](CN)CO)cc[nH]1	1885931155	WTDCXDANBDOIBN-ZCFIWIBFSA-N	193.210	-1.498	30	10	AAEE	
C[C@H](C#CC(=O)O)NC(=O)[C@H]1C[C@H]1N	1889750199	KYQLBOZVDZPSQW-DSYKOEDSSA-N	196.206	-1.074	30	10	AAEE	
C#CC1(O)CN(C(=O)/C=C/C(=O)O)C1	1893504218	DXKFZFCLVFPNKA-ONEGZZNKSA-N	195.174	-1.166	30	10	AAEE	
Cn1cnc(C(=O)[C@@H](O)C=O)n1	1929140415	ILMOLWYPXWPWNN-BYPYZUCNSA-N	169.140	-1.442	30	10	AAEE	
C#CC(=O)NC[C@@H]1C[C@H](N)C[C@H]1O	1932376579	XUVCLLPYLQJLMX-BIIVOSGPSA-N	182.223	-1.166	30	10	AAEE	
C#CC(=O)NCCOCCN	1934739622	ABQQDKBMUGSWMO-UHFFFAOYSA-N	156.185	-1.289	30	10	AAEE	
N#CC1CN(S(=O)(=O)CCO)C1	1953612437	NJNXEWKJDUFCKB-UHFFFAOYSA-N	190.224	-1.236	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@]12C[C@@H](N)[C@@H]1C2	1955577173	UVKASVCPUSTPDG-JIOCBJNQSA-N	194.234	-1.166	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H]1C[C@@H](O)CN1	1956421041	IZIVOIVOXDVFPG-RNJXMRFFSA-N	198.222	-2.181	30	10	AAEE	
CN=C(NN)N1CC(=O)N[C@@H]2CC[C@H]21	1956627002	HVZWTXXDRLSPCR-PHDIDXHHSA-N	197.242	-1.602	30	10	AAEE	
C#C[C@@H]1COCCN1C(=N)NN	2209077442	BZDDORFHZAVYTA-ZCFIWIBFSA-N	168.200	-1.282	30	10	AAEE	
C#CCNCCS(N)(=O)=O	68989786	YQDOQBSQCGQJME-UHFFFAOYSA-N	162.214	-1.502	30	10	AAEE	
CN1CC(=O)N(CC=O)CC1=O	86933813	BRJJLJPUSZEPBY-UHFFFAOYSA-N	170.168	-1.514	30	10	AAEE	
CC#CC(=O)N[C@@H](C(=O)O)[C@@H](C)O	232633603	NMXMEZFILMTMHM-IYSWYEEDSA-N	185.179	-1.040	30	10	AAEE	
N/N=C/c1c(N)[nH]c(=O)[nH]c1=O	238551997	CMIFIEYVNXOXOP-UNXLUWIOSA-N	169.144	-2.062	30	10	AAEE	
CNC(=O)C[S@](=O)CC=O	300867311	WMBOPCUODMHHEB-SNVBAGLBSA-N	163.198	-1.320	30	10	AAEE	
C=C[C@H](NC[C@@H](O)CO)C(=O)O	301052878	XAKBTYJOPDSFKK-RITPCOANSA-N	175.184	-1.432	30	10	AAEE	
N#CCS(=O)(=O)N1C[C@@H](O)CO1	306354270	QLKVUDRPUVQTFV-RXMQYKEDSA-N	192.196	-1.552	30	10	AAEE	
O=C[C@H](O)[C@@H]1OCOC[C@H]1O	307079587	HUKZNIBMTBHEGC-JKUQZMGJSA-N	162.141	-1.720	30	10	AAEE	
C=C1C[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	307174143	DRZDCPGIBPDBFY-AXMZGBSTSA-N	160.169	-1.610	30	10	AAEE	
COCC(=O)ON=C(N)C(=O)O	379329967	MBZKGSHDQMHFEZ-UHFFFAOYSA-N	176.128	-1.467	30	10	AAEE	
NC(=O)[C@@H](N)CC1=N[C-](Cl)NC#C1	642825048	SWLIVQIBUPQEEK-YFKPBYRVSA-N	199.621	-1.120	30	10	AAEE	
NC(=O)C(NC(=O)CS)C(N)=O	695315146	DTGVZPRKPNNYMZ-UHFFFAOYSA-N	191.212	-2.628	30	10	AAEE	
C#CCN[C@@H](CN)c1nnn(C)n1	696731181	UGAITEYZULJPDL-LURJTMIESA-N	180.215	-1.567	30	10	AAEE	
NCC#CC(=O)NCC(=O)O	717432848	OANBFJALQUGSFG-UHFFFAOYSA-N	156.141	-1.851	30	10	AAEE	
CC(C)NC(=O)CNC(=O)C#CCN	717537786	SUHFAFZJTANRGP-UHFFFAOYSA-N	197.238	-1.411	30	10	AAEE	
CN1C[C@@H](NC[C]2C#CNN2)C(=O)N1	885214275	SWXFDBDCCUQCSX-SSDOTTSWSA-N	194.218	-2.478	30	10	AAEE	
C#CC[C@@H](N)C(=O)[C-]1NC#CN1C	885354652	STESBIYJBDYBHU-SSDOTTSWSA-N	176.199	-1.151	30	10	AAEE	
CNC(C)(C)C(=O)C1=C=[N+](C)NN1	885408859	HNWWEZRXNMRRNN-UHFFFAOYSA-N	183.235	-1.228	30	10	AAEE	
N=C=C1NC#CN=C1N[C@H]1CCNC1	885541561	NNGQUYHHPILAOE-ZETCQYMHSA-N	189.222	-1.010	30	10	AAEE	
C#CC(C)(C)C(=O)NC1=C=[N+](C)NN1	885593757	PXXXZFAHVDDOPA-UHFFFAOYSA-O	193.230	-1.062	30	10	AAEE	
O=C[C-]1NC#CN1CC1=C=S=NN1	885671900	BQHILUFDKGEVAQ-UHFFFAOYSA-N	193.211	-1.432	30	10	AAEE	
O=C[C-]1NC#CN1C[C@H]1COCCO1	885799641	ABCDRNOMQZWGQL-QMMMGPOBSA-N	195.198	-1.086	30	10	AAEE	
CNC[C-]1NC#CN1[C@@H]1COC[C@H]1O	885850875	CAPYWDBLDZNAJK-HTQZYQBOSA-N	196.230	-1.721	30	10	AAEE	
OC[C@@]1(O)CCN(C[C-]2C#CON2)C1	885892458	JOQSXLYXGOULKL-SECBINFHSA-N	197.214	-1.557	30	10	AAEE	
N#CCNC(=O)CNC(=O)CC(N)=O	1140177172	DUGWGNVNEVTHOY-UHFFFAOYSA-N	198.182	-2.382	30	10	AAEE	
C[C@@H](C#N)C(=O)N[C@H](CN)CO	1876257991	ZRGOZCSXPFFGEA-NTSWFWBYSA-N	171.200	-1.418	30	10	AAEE	
C#C[C@H](N)COCCn1cnnn1	1881942688	RQAYPBNDLVSHGF-ZETCQYMHSA-N	181.199	-1.350	30	10	AAEE	
N#CCC(=O)NCC1(CCO)CNC1	1884708697	ZWRJGJRJDGJWHV-UHFFFAOYSA-N	197.238	-1.012	30	10	AAEE	
NC[C@H]1CC[C@@H]1N=C1NC(=O)C(=O)N1	1886529108	GKNJPVAMCULYSR-UHNVWZDZSA-N	196.210	-1.674	30	10	AAEE	
C#CC#CCNC(=O)[C@]1(N)C[C@@H](O)C1	1890286709	IKBLBWSSNYKKBJ-WAAGHKOSSA-N	192.218	-1.409	30	10	AAEE	
C#CC1(Oc2nc(=N)n(C)[nH]2)CNC1	1892884198	XBDFNDMDTSKXRP-UHFFFAOYSA-N	193.210	-1.418	30	10	AAEE	
C#CCOC(=O)N[C@H]1CONC1=O	1912301311	QFGIHDDAOJYVMB-YFKPBYRVSA-N	184.151	-1.224	30	10	AAEE	
O=CC[C@@H]1CS(=O)(=O)CCN1	1929726107	BGIXBMUVDBCSQD-ZCFIWIBFSA-N	177.225	-1.038	30	10	AAEE	
CC1(C#N)CN(C[C@@H](N)C(N)=O)C1	1954046978	HENFTLVAMZNUQV-ZCFIWIBFSA-N	182.227	-1.356	30	10	AAEE	
N#CCONC(=O)[C@]1(CO)CCCN1	1956642120	SINORTRGWHEKMO-MRVPVSSYSA-N	199.210	-1.328	30	10	AAEE	
C[C@@H](CN)CNC(=O)C(=O)NCC#N	1957289298	HQGOBYDGXNQAGQ-LURJTMIESA-N	198.226	-1.663	30	10	AAEE	
C#CC(CO)(CO)N[C@@H]1CNC[C@@H]1C	2242286819	JGXRFHHATULHAX-DTWKUNHWSA-N	198.266	-1.460	30	10	AAEE	
C#CC1(N(C)C)CN(C[C@H](O)CN)C1	2242287230	PTZBMAXKKOSCCL-SECBINFHSA-N	197.282	-1.445	30	10	AAEE	
OC[C@H]1O[C@@H](S)[C@@H](O)[C@@H](O)[C@@H]1O	4507569	JUSMHIGDXPKSID-PQMKYFCFSA-N	196.224	-2.284	30	10	AAEE	
C#CCOC[C@H](O)CN	5828009	WZHOPNGFQXIKRI-ZCFIWIBFSA-N	129.159	-1.044	30	10	AAEE	
CS(=O)(=O)OC[C@H](O)[C@@H]1CO1	6019502	RWHFAHDZGBOUSK-WHFBIAKZSA-N	182.197	-1.278	30	10	AAEE	
O[C@H]1C[C@@H](O)[C@@H](O)[C@H]2O[C@@H]12	20721733	CLIOOMJAWYWKCV-FDROIEKHSA-N	146.142	-1.760	30	10	AAEE	
C[C@@H](C#N)CNC(=O)CNC(=O)CN	54158172	ANEQQGDRQQVUFU-LURJTMIESA-N	198.226	-1.663	30	10	AAEE	
CN(C)C(=O)[C@@H]1CNCCN1CC#N	84212152	YIBSRWQCSXYPMI-QMMMGPOBSA-N	196.254	-1.128	30	10	AAEE	
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NC(=O)N/C(N)=N/CCc1cnc[nH]1	138252771	FJTDLOITPXLZHZ-UHFFFAOYSA-N	196.214	-1.065	30	10	AAEE	
N#CCNS(N)(=O)=O	156617713	SCFYMUJVWKPQPO-UHFFFAOYSA-N	135.148	-1.697	30	10	AAEE	
CN/C(=N\N)NC[C@H]1COCCO1	164660950	RNYQCDFTWNEURO-LURJTMIESA-N	188.231	-1.560	30	10	AAEE	
CCN/C(=N/N)NCCC(=O)NC	165240995	NHMKTRSGWNRELM-UHFFFAOYSA-N	187.247	-1.449	30	10	AAEE	
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CC(=O)/C=C\[C@H](O)[C@H](O)CO	214480772	MGZFASKFUSKETI-OCVLADFVSA-N	160.169	-1.154	30	10	AAEE	
C=C[C@@H](NC=O)[C@H](O)CO	215083393	GRYRABAFNHUWBR-PHDIDXHHSA-N	145.158	-1.360	30	10	AAEE	
C=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O	219416284	MLGGNBIJXXCZEB-BXKVDMCESA-N	192.167	-2.299	30	10	AAEE	
O=C(O)[C@@H](S)[C@H](O)C(=O)O	220900568	HWZUJWAYJVFDSM-LWMBPPNESA-N	166.154	-1.185	30	10	AAEE	
CC#CC(=O)N[C@H](C(=O)O)[C@H](C)O	232627019	NMXMEZFILMTMHM-FSPLSTOPSA-N	185.179	-1.040	30	10	AAEE	
CO[C@@H]([C@@H](O)[C@H](O)C=O)[C@H](O)CO	255974815	GQYKSISLCPUNJT-MVIOUDGNSA-N	194.183	-2.725	30	10	AAEE	
C[C@@H]1CN(CC#N)C(=O)C(=O)N1	261052388	JZCKGZTYOOMJRE-RXMQYKEDSA-N	167.168	-1.143	30	10	AAEE	
N#CCNC(=O)[C@H]1CNC(=O)N1	306484316	PSBUJYLZDGCWKR-SCSAIBSYSA-N	168.156	-1.692	30	10	AAEE	
N#C[C@H]1CNC[C@@H]1NC(=O)CC(N)=O	306630775	MPXMUYAZAGHKSG-WDSKDSINSA-N	196.210	-1.910	30	10	AAEE	
CN/C(=N\N)N[C@@H]1CN(C)NC1=O	306792568	AJWJOADRKXLXPN-SCSAIBSYSA-N	186.219	-2.630	30	10	AAEE	
N#CCN1CC(=O)N[C@H](CO)C1	307616913	UNFQNUXPZBDSEO-LURJTMIESA-N	169.184	-1.697	30	10	AAEE	
C#CCNC(=O)C(C)(CO)CO	307960915	WSHZWIBKCXOQMT-UHFFFAOYSA-N	171.196	-1.273	30	10	AAEE	
COCC#CCN[C@@H](C)[C@H](O)CO	695786233	GEVPKRFJYGYXNK-DTWKUNHWSA-N	187.239	-1.033	30	10	AAEE	
C#CC[C@H](CO)NC[C@H](N)C(N)=O	717809609	XEWOQQJUHMCHFA-RQJHMYQMSA-N	185.227	-2.227	30	10	AAEE	
C[C@H](O)[C-]1NOC(=C2C#CNC#C2)N1	885573038	PHURZIRFXLQXOA-LURJTMIESA-N	190.182	-1.282	30	10	AAEE	
CN1C#C[C-]([C@H]2C(=O)CC(=O)N2C)N1	885613969	UTQYTGGVCOQTCX-VIFPVBQESA-N	192.198	-1.271	30	10	AAEE	
CC1=C(C(=O)N(C)CCN)C#CNN1	885687978	UZEHHQGZFPPLMM-UHFFFAOYSA-N	194.238	-1.254	30	10	AAEE	
CN1C#CN[C-]1C1(OC(=N)O)CNC1	885802808	PBYPEBRZEQJJSM-UHFFFAOYSA-N	195.202	-1.219	30	10	AAEE	
NNOS(=O)(=O)ONN	1082162872	IAVWNKXETHGHTI-UHFFFAOYSA-N	158.139	-2.979	30	10	AAEE	
COCC#CC(=O)N[C@H](C#N)CO	1118712932	IJUPXAVERNAOPY-SSDOTTSWSA-N	182.179	-1.363	30	10	AAEE	
CN1CC[C@@H](C(=O)N[C@@H](C#N)CO)C1	1261744590	KVNHXHWZBKLCAP-SFYZADRCSA-N	197.238	-1.061	30	10	AAEE	
C=C(CO)C(=O)N[C@@H]1CNC(=O)C1	1633280305	LZKVZFNXTYQGHD-LURJTMIESA-N	184.195	-1.460	30	10	AAEE	
C#C[C@H](N)[C@@H](O)c1ncn(C)n1	1881153055	GASDYUBNHYWNFE-NTSWFWBYSA-N	166.184	-1.191	30	10	AAEE	
C=C[C@@H](O)CN1CC(O)(CN)C1	1881283781	QFGCRLXNCCQPGY-SSDOTTSWSA-N	172.228	-1.461	30	10	AAEE	
C#CCNC(=O)CN[C@H]1CC[C@H]1O	1882883659	AEVFFSPKWFQLCK-JGVFFNPUSA-N	182.223	-1.151	30	10	AAEE	
N#CC[C@H](O)CN(CCO)CCO	1884121363	MBXDSCDYJDMYFK-QMMMGPOBSA-N	188.227	-1.452	30	10	AAEE	
C#CC1(O)CN([C@@H]2CC(=O)NC2=O)C1	1917113930	GOOKZIMESBMCCY-ZCFIWIBFSA-N	194.190	-1.919	30	10	AAEE	
N#CCONC(=O)COCCO	1923805491	HXRROBVXFRSBTJ-UHFFFAOYSA-N	174.156	-1.433	30	10	AAEE	
C[C@H](O)[C@@H]1CNC(=NCCO)N1	1923843413	JISKBIMABKGAAN-WDSKDSINSA-N	173.216	-1.723	30	10	AAEE	
CO[C@H]1COC[C@H]1NCC#CCO	1928961406	AGWNJBLMCVVCGM-BDAKNGLRSA-N	185.223	-1.015	30	10	AAEE	
C#CC(=O)[C@@H](O)[C@@H](C)N	1929198137	CGASTWMXJDLNNL-XINAWCOVSA-N	127.143	-1.103	30	10	AAEE	
C=CCNC(=O)CN[C@@H]1COC[C@@H]1N	1930129877	FXOSLNWGDWMTPO-JGVFFNPUSA-N	199.254	-1.396	30	10	AAEE	
C#CC[C@H](O)CN[C@H]1COC[C@H]1N	1930133223	CRYJQMYDQIWKEV-YIZRAAEISA-N	184.239	-1.314	30	10	AAEE	
C#CC[C@@H](O)CNC(=O)CO	1951340497	SXQVRASARIUHEW-ZCFIWIBFSA-N	157.169	-1.521	30	10	AAEE	
C#CC(=O)N=c1nnn(C)[nH]1	1953327811	JGCDFHKTPCFKBW-UHFFFAOYSA-N	151.129	-1.796	30	10	AAEE	
N#C[C@@H](NCCO)[C@H]1COCCN1	1954099099	BWUGGLCBSNWAMM-HTQZYQBOSA-N	185.227	-1.551	30	10	AAEE	
O=C1NC(=N[C@@H]2[C@H]3CC[C@H]32)NC1=O	1954463545	MPWQYAXZLJLUCO-SCDXWVJYSA-N	179.179	-1.003	30	10	AAEE	
COC[C@@H](ON)C(=O)N1CC(C#N)C1	1956215033	QMVGBEFXUDXRQL-SSDOTTSWSA-N	199.210	-1.126	30	10	AAEE	
N#CC1CN(C(=O)NC[C@H](O)CO)C1	1956246923	FQJFYNGZAVNRDN-ZETCQYMHSA-N	199.210	-1.495	30	10	AAEE	
CNS(=O)(=O)NCC#CCCO	2209003887	BQOQYVLCIOPISV-UHFFFAOYSA-N	192.240	-1.574	30	10	AAEE	
NC1CN(C(=O)NCC#CCCO)C1	2209507412	VIZSUHDMXIEFML-UHFFFAOYSA-N	197.238	-1.275	30	10	AAEE	
C#CCC(=O)NCC(N)(CO)CO	2241810748	IGNWOPITDOKWEK-UHFFFAOYSA-N	186.211	-2.192	30	10	AAEE	
COC(=O)CNCC(=O)NCC#N	20037796	DJAXTLXRIPEVKL-UHFFFAOYSA-N	185.183	-1.611	30	10	AAEE	
NC(=O)C1=C[C@H](N)CC1=O	39118519	PDQZGFKHPAYSRR-VKHMYHEASA-N	140.142	-1.302	30	10	AAEE	
N[C@H]([C@H](O)C=O)[C@@H](O)[C@@H](O)CO	76927687	FOEXHEVNPRRHDY-MOJAZDJTSA-N	179.172	-3.412	30	10	AAEE	
C[C@@H](C/C(N)=N/O)NC[C@@H](O)CO	85249689	XJFARVDZTQMREB-NTSWFWBYSA-N	191.231	-1.546	30	10	AAEE	
C#C[C@]1(O)CCNC1=O	215777141	LNYUCYJNPPRBKH-LURJTMIESA-N	125.127	-1.129	30	10	AAEE	
Cn1nc(N=C(N)N)ccc1=O	216566577	WLVLHVRTFWOLSB-UHFFFAOYSA-N	167.172	-1.315	30	10	AAEE	
O=C(/C=C/CC(=O)NO)NO	306647689	CBCGOZCMVKQMJZ-OWOJBTEDSA-N	160.129	-1.057	30	10	AAEE	
O=C[C@H](O)[C@H]1OCO[C@H](CO)[C@H]1O	306780530	IWIYFPQWETYAQT-BDVNFPICSA-N	192.167	-2.359	30	10	AAEE	
C#CCON1CC(=O)N[C@@H](C)C1=O	306968694	ORUSTCCUEYIRQC-LURJTMIESA-N	182.179	-1.102	30	10	AAEE	
CC(=O)O[C@@H]1C=CC(=O)[C@H](O)[C@H]1O	307008688	HJYFZIDSHDKPQH-CSMHCCOUSA-N	186.163	-1.221	30	10	AAEE	
Cn1nnc(C#CCNC(=O)CN)n1	307248885	NOJCBCLUCWZMGO-UHFFFAOYSA-N	194.198	-2.364	30	10	AAEE	
N#C[C@@H]1[C@@H](CO)O[C@H](O)[C@@H]1O	307310347	FVQOFKFMTILVJN-KAZBKCHUSA-N	159.141	-1.803	30	10	AAEE	
C=CCS(=O)(=O)NC[C@H](O)CN	382611831	UOFAZUXEQGXMBY-ZCFIWIBFSA-N	194.256	-1.589	30	10	AAEE	
C[C@@H](C#N)N1CCOC[C@@]1(CN)CO	693994849	QTBORRSXCOIKOE-DTWKUNHWSA-N	199.254	-1.080	30	10	AAEE	
C#C[C@@H](C)OC(=O)CNCC(N)=O	707083023	IBCAFXHOYXBBDC-ZCFIWIBFSA-N	184.195	-1.374	30	10	AAEE	
CN(CC=O)[C@@H]1COC[C@H]1O	708189398	DFYUNDSVWXTILD-RNFRBKRXSA-N	159.185	-1.123	30	10	AAEE	
CC(C)(N)CCN=C1NC(=O)C(=O)N1	722106128	LQSQTWFYSIHBAK-UHFFFAOYSA-N	198.226	-1.284	30	10	AAEE	
NCC#CC(=O)N1CC[C@@H]1C(N)=O	757162436	YLLZPZQJJAPVKJ-ZCFIWIBFSA-N	181.195	-1.965	30	10	AAEE	
NCC1CN(C[C]2NC#CN2)C1	885194818	CUFFMWUQWSFWLX-UHFFFAOYSA-N	165.220	-1.522	30	10	AAEE	
C[C@@H]1CNC[C@@H]1NC(=O)[C]1C#CNN1	885210722	GXYJRZLXQCJYQP-SVRRBLITSA-N	193.230	-1.689	30	10	AAEE	
O=C(N[C@H]1COC[C@H]1O)[C-]1C#CON1	885890161	INJBTOSGPJNCBZ-NKWVEPMBSA-N	197.170	-2.110	30	10	AAEE	
OC[C@H]1CN(C[C-]2C#CON2)C[C@H]1O	885892532	XZSMVQLGHIGWOT-VXNVDRBHSA-N	197.214	-1.701	30	10	AAEE	
CCN=C(NN)N1CC(=O)NC[C@@H]1C	1885613078	AXEYPQWNVPYLNW-LURJTMIESA-N	199.258	-1.354	30	10	AAEE	
C[C@@H](N)C#CC(=O)N1CC[C@@H]1C(N)=O	1889817287	TYMDEKRWZHGGEP-RNFRBKRXSA-N	195.222	-1.577	30	10	AAEE	
O=CCN1CCOC[C@@H]1[C@H](O)CO	1928569217	DYPXVGAUFWXQKZ-HTQZYQBOSA-N	189.211	-1.761	30	10	AAEE	
N[C@@H]1CON(CC#CCO)C1=O	1934386502	DEMJRZUFEOAOBZ-ZCFIWIBFSA-N	170.168	-1.917	30	10	AAEE	
N#C[C@@]1(c2nc(O)nc(O)n2)C[C@H]1N	1953070134	DLZGITRVYCBWNC-NFNCENRGSA-N	193.166	-1.225	30	10	AAEE	
C[C@@H]1C(=O)NC(=O)CN1CC#CCO	1956263379	KTMLYSMQMKDZBI-SSDOTTSWSA-N	196.206	-1.671	30	10	AAEE	
O=C(NCC#CCO)C1(O)CC1	1963746319	SZJAZJFAJMRSRP-UHFFFAOYSA-N	169.180	-1.377	30	10	AAEE	
OC[C@H](O)[C@H]1CCN1C[C@H]1CO1	2241810529	FFIUUZNFMHZBHQ-RNJXMRFFSA-N	173.212	-1.187	30	10	AAEE	
C#CC(CO)(CO)NC(=O)N1CCC1	2242280094	IUZFRCGLXZRCIF-UHFFFAOYSA-N	198.222	-1.242	30	10	AAEE	
C#CC[C@@H](N)C(=O)N[C@@H](C)C(=O)O	29416817	XAJDRUDXNXZVCE-NTSWFWBYSA-N	184.195	-1.074	30	10	AAEE	
C[C@@H](O)C(=O)ON	33939079	XNEDWIDPHRYREZ-UWTATZPHSA-N	105.093	-1.216	30	10	AAEE	
N[C@@]1(C(=O)NO)CCOC1	82986236	QNMITZDDESJQCJ-YFKPBYRVSA-N	146.146	-1.390	30	10	AAEE	
CNN(C)/C(N)=N/[N+](=O)[O-]	83318387	SNTCLIZPLDAGTH-UHFFFAOYSA-N	147.138	-1.441	30	10	AAEE	
N#Cc1ncn(C[C@H](N)C(N)=O)n1	127831198	CNDHOKLTKXDKMP-BYPYZUCNSA-N	180.171	-2.038	30	10	AAEE	
N=C(N=C(N)N)N1CCC[C@H]1C(N)=O	216045931	VPYDQJMUTKEBKB-BYPYZUCNSA-N	198.230	-1.856	30	10	AAEE	
C#CCC(=O)NC[C@H](N)[C@H](C)O	235577580	TZSMGBDXCQPOOG-BQBZGAKWSA-N	170.212	-1.166	30	10	AAEE	
N#C[C@H](OC=N)C(=O)NC(=O)CCN	238551600	JEQDLBUQPXKHQH-YFKPBYRVSA-N	198.182	-1.506	30	10	AAEE	
CN1C[C@@H]2C(=O)NC(=O)[C@@H]2[C@H]1C#N	259996756	GRJULUFXPFQYMC-JKUQZMGJSA-N	179.179	-1.287	30	10	AAEE	
NN=C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	388204873	GBNXMEVVZBZIAC-ARQDHWQXSA-N	194.187	-3.633	30	10	AAEE	
NCC#CC(=O)NCCCCN	717449994	VREPONFXRVBALP-UHFFFAOYSA-N	169.228	-1.196	30	10	AAEE	
NCC#CC(=O)N1CC[C@@H](CO)C1	717564256	PNJNCTUSRVBBRP-MRVPVSSYSA-N	182.223	-1.211	30	10	AAEE	
NCC[C@H](O)C1=N[N+]2=CN=NC2=[S+]1	725542885	JJTUNZNFMNSJPY-BYPYZUCNSA-N	199.239	-1.300	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H](C)CC(N)=O	854775264	HMGMOJICLAOQAM-RQJHMYQMSA-N	198.222	-1.392	30	10	AAEE	
N[C@@H]1CCOC[C@@H]1OC[C]1NC#CN1	885216927	OUIWPKOELSXOSR-SFYZADRCSA-N	196.230	-1.280	30	10	AAEE	
C[C@@H]1C[C@H]1NC(=O)CN1NC#CN1	885375578	AMSWJPAAMCILPG-RNFRBKRXSA-N	180.211	-1.246	30	10	AAEE	
C#C[C@H](CO)/N=C1/C#CC(=C=N)NN1	885520296	JKKKMCIYZFESNY-SSDOTTSWSA-N	188.190	-1.377	30	10	AAEE	
N=C(N)C1=C(N2CC(O)C2)NNC#C1	885614873	ISMVMVPWNCAQCK-UHFFFAOYSA-N	193.210	-2.121	30	10	AAEE	
C=C1C[C@@H]1CN1C[C@H](O)[C@H](O)[C@H]1CO	1877827864	PUFGZIJIBDNCBX-DOLQZWNJSA-N	199.250	-1.039	30	10	AAEE	
O=C(CS)N1C[C@@H](O)C[C@H](O)C1	1880976109	VCGCTEXJRFODFG-WDSKDSINSA-N	191.252	-1.130	30	10	AAEE	
CO[C@H]1COC[C@@H]1NCC#CCN	1881961633	QFQFTAWUUFLDMJ-IUCAKERBSA-N	184.239	-1.048	30	10	AAEE	
NC[C@@H](CO)C(=O)N(O)CC(=O)O	1882802477	OTSLAXGIZIQMAV-BYPYZUCNSA-N	192.171	-2.144	30	10	AAEE	
CN=C(NN)N[C@@H](C)Cn1cnnc1	1886903827	QFYBLQOLEUHPTF-LURJTMIESA-N	197.246	-1.295	30	10	AAEE	
C#CCN[C@@]1(C(=O)O)COC[C@H]1N	1893122934	GWQFXUUIGLYZOT-SVRRBLITSA-N	184.195	-1.610	30	10	AAEE	
C#CCCNC(=O)[C@@H]1NC[C@@H](O)[C@@H]1O	1900291221	NVNGRGYJWAACSE-PRJMDXOYSA-N	198.222	-2.181	30	10	AAEE	
CNC(=O)C#Cc1cnnn1C	1923866193	SQSPHBMUNFBRRO-UHFFFAOYSA-N	164.168	-1.087	30	10	AAEE	
Cn1nc(C#CCN)n(C)c1=O	1923935149	RLWROWDDNKIVOW-UHFFFAOYSA-N	166.184	-1.571	30	10	AAEE	
C#CCNC(=O)CN1C[C@@](C)(O)CO1	1930278129	RSVLXIBZYYQHIS-SECBINFHSA-N	198.222	-1.266	30	10	AAEE	
N#CCC(=O)N[C@@H]1CNOC1	1953340326	BPGGKTHNLRUXPX-RXMQYKEDSA-N	155.157	-1.080	30	10	AAEE	
C#CC#CCNS(=O)(=O)CCN	1953739979	ZYLXKABDDGFWOI-UHFFFAOYSA-N	186.236	-1.499	30	10	AAEE	
C#CCNC(=O)CN1CCN(N)C1=O	2209872065	UQGJHOAOFKVPDU-UHFFFAOYSA-N	196.210	-1.653	30	10	AAEE	
Cn1nnnc1C#C[C@H]1COCCN1	2209893531	QZCGBHAGWWEICX-ZETCQYMHSA-N	193.210	-1.450	30	10	AAEE	
C#C[C@H]1COCCN1C(=O)[C@@H](O)CN	2209894010	WIKPIQDJRUIQMF-YUMQZZPRSA-N	198.222	-1.833	30	10	AAEE	
C#CCN(OC)C1=NC[C@@H](O)CN1	2241797916	QJNNOHBIGGBMCI-UHFFFAOYSA-N	183.211	-1.197	30	10	AAEE	
C#CC#CC#C[C@@H](O)[C@@H](O)CO	14614392	GEKLVYHRWIIUSV-BDAKNGLRSA-N	164.160	-1.660	30	10	AAEE	
C[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	34596690	CNWBTZYTRXYJLZ-BDVNFPICSA-N	178.184	-2.104	30	10	AAEE	
N/C(=N/O)c1c[nH]c(=O)cn1	70581896	KCPXUJHGGZFARJ-UHFFFAOYSA-N	154.129	-1.136	30	10	AAEE	
CC(=O)N1CCO[C@@H](/C(N)=N/O)C1	86656680	DTAXEHAWZMELFH-ZCFIWIBFSA-N	187.199	-1.020	30	10	AAEE	
C=C1O[C@@H](OC)[C@H](O)[C@H](O)[C@@H]1O	166099531	RMBYUEIYCAYMIM-DBRKOABJSA-N	176.168	-1.415	30	10	AAEE	
C#C[C@H](C)NC(=O)[C@@H](N)CC(=O)O	166783072	YHJOVFNQEIDSNY-WDSKDSINSA-N	184.195	-1.074	30	10	AAEE	
C#CCN1C(=O)N[C@]2(CCNC2)C1=O	167858173	BGVNLXXVIGEFEF-VIFPVBQESA-N	193.206	-1.097	30	10	AAEE	
CS(=O)(=O)O[C@@H]1COC[C@@H]1O	220084841	DHOHYANNTSRCFL-CRCLSJGQSA-N	182.197	-1.278	30	10	AAEE	
C#C[C@@H](NN)c1nnc[nH]1	229151390	QGWHWQCMUPHAPC-SCSAIBSYSA-N	137.146	-1.058	30	10	AAEE	
C#CCNCC(=O)NCc1ncon1	231799127	TWRCYXHDOABKSW-UHFFFAOYSA-N	194.194	-1.091	30	10	AAEE	
C#CC(=O)N[C@@H]1[C@H](N)[C@@H]2CCO[C@H]21	250677886	XBHSMDZBKXIUAZ-KDBVAPGDSA-N	180.207	-1.150	30	10	AAEE	
C=C[C@H](C(=O)O)N1C[C@@H](O)[C@H](O)C1	300769860	AQMYZGSLNBZBNU-FSDSQADBSA-N	187.195	-1.337	30	10	AAEE	
C[C@H](O)[C@@H](C)N/C(N)=N/N	307201326	CICIOSBMWSTOHT-DMTCNVIQSA-N	146.194	-1.466	30	10	AAEE	
C[C@H](O)[C@H](O)[C@H](N)[C@@H](O)C=O	307648344	DTSSDPFTHGBSDX-AZGQCCRYSA-N	163.173	-2.385	30	10	AAEE	
NC(=O)CC1CN(CC=O)C1	307706668	XRRXTJJWNMRRHL-UHFFFAOYSA-N	156.185	-1.008	30	10	AAEE	
C#CCONC[C@@H](O)C(=O)OC	308001583	ZWXPIWWUWPOIID-ZCFIWIBFSA-N	173.168	-1.325	30	10	AAEE	
CN/C(N)=N/CCOCCCO	308196474	SQBJHBUDVMEBJJ-UHFFFAOYSA-N	175.232	-1.081	30	10	AAEE	
C#COC[C@H](O)[C@H](O)[C@H](O)C=O	393376074	VNCVEFLQWQXXPD-DSYKOEDSSA-N	174.152	-2.125	30	10	AAEE	
Cn1nnc(C(N)=NO)n1	575470386	WUEGBUIRLPUELV-UHFFFAOYSA-N	142.122	-1.695	30	10	AAEE	
C/N=C(/NC)N[C@@H]1CCOC[C@@H]1O	606258683	KNNVYNUPBBTGOF-RQJHMYQMSA-N	187.243	-1.069	30	10	AAEE	
CCC/N=C(/NN)N[C@@H]1CCNC1=O	693875777	GGGANSDPZOZGBB-ZCFIWIBFSA-N	199.258	-1.306	30	10	AAEE	
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NC(=O)[C@H](N)CC[C@H]1CO1	718509581	WIHPXKXVWMJYRD-CRCLSJGQSA-N	144.174	-1.022	30	10	AAEE	
N=C=C1NC#CN1C[C@@]1(O)CCNC1	885591835	HLTLYPIVLXKPOJ-SECBINFHSA-N	192.222	-1.376	30	10	AAEE	
COC1=C(C2(O)CC(N)C2)NC#CN1	885757563	XTLWDNALQURPDH-UHFFFAOYSA-N	195.222	-1.235	30	10	AAEE	
O=C(CN1C#CNN1)N1CC[C@@H](O)C1	885802686	WZQKCJCLFVTMDY-SSDOTTSWSA-N	196.210	-2.177	30	10	AAEE	
CN1NN=C=C1C(=O)[C@@H]1COCCN1	885802814	PYJGLGDMVDDCDP-LURJTMIESA-N	196.210	-1.538	30	10	AAEE	
CCN1C#CN[C-]1CN1C[C@H](O)CO1	885851543	ZELZGKCFVGXHNY-QMMMGPOBSA-N	196.230	-1.073	30	10	AAEE	
C=C[C@@H](O)C(=O)NC[C@@H](O)CO	1472222032	WCDUNUXNJKJGOL-PHDIDXHHSA-N	175.184	-1.997	30	10	AAEE	
C=CCNCCN(C)C(=O)C(N)=O	1691456881	MZVHAZAZWJZQPH-UHFFFAOYSA-N	185.227	-1.294	30	10	AAEE	
C#CCOCCN1CC(=O)NCC1=O	1888087682	HLMILWJKHDYSRF-UHFFFAOYSA-N	196.206	-1.405	30	10	AAEE	
C#CCCOC(=O)[C@@H]1NC[C@H](O)[C@H]1O	1899671831	MPZFFYUMBGKGTK-XLPZGREQSA-N	199.206	-1.754	30	10	AAEE	
O=CC1(O)COCCOC1	1929811367	APBUQEZZDNBWFG-UHFFFAOYSA-N	146.142	-1.037	30	10	AAEE	
COC[C@@H](N)C(=O)N(O)CC(=O)O	1954715323	HNJAVGDZYCXZCT-SCSAIBSYSA-N	192.171	-1.738	30	10	AAEE	
C#CC[C@@H](N)C(=O)NC1(C(N)=O)CC1	1955423451	LQPUOAQXUZSPLL-ZCFIWIBFSA-N	195.222	-1.529	30	10	AAEE	
COCC#C[C@@H](O)[C@@H]1CNCCN1C	2209744564	PSPSGOAHPWUKJM-VHSXEESVSA-N	198.266	-1.099	30	10	AAEE	
C#CC1(NC(=O)[C@H]2C[C@@H](O)CN2)CC1	2241867052	CLQAOMUZDNTEDX-HTQZYQBOSA-N	194.234	-1.009	30	10	AAEE	
N[C@@H](C=O)CO	13909821	UXPVGJOKPUABJV-VKHMYHEASA-N	89.094	-1.495	30	10	AAEE	
NCCn1cc(C(=O)NO)nn1	84378838	PFHOMYKEVRZKIV-UHFFFAOYSA-N	171.160	-1.644	30	10	AAEE	
CN1CC[C@H](CN/C(N)=N/N)C1	84864414	MNAUVQRZENAALR-ZCFIWIBFSA-N	171.248	-1.284	30	10	AAEE	
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NCCN1NNN/C1=C1\C#CS#C1	642818788	GMOAMARJKHSCBS-SREVYHEPSA-N	195.251	-1.347	30	10	AAEE	
C[C@H]1CNC[C@@H]1NC(=O)[C]1C#CNN1	885210724	GXYJRZLXQCJYQP-XPUUQOCRSA-N	193.230	-1.689	30	10	AAEE	
O[C@H]1COCC[C@@H]1NC[C]1C#CNN1	885216919	OOSACEHPLAZOEX-IUCAKERBSA-N	196.230	-1.674	30	10	AAEE	
N#CCOC(=O)[C-]1NC#CN=C1N	885358594	MYDSEWYTFUQTFQ-UHFFFAOYSA-N	177.143	-1.536	30	10	AAEE	
OCCC1=NO/C(=C2\C#CON2)N1	885388300	QCNRJGHMNDBQEZ-FNORWQNLSA-N	181.151	-1.033	30	10	AAEE	
CN1C#CN[C-]1C[C@@H]1CNC[C@H]1O	885392012	BRDVBKPTGJBEQH-HTQZYQBOSA-N	180.231	-1.100	30	10	AAEE	
C[N+]1=C=C(C(=O)C(C)(C)CN)NN1	885409703	XQOLYQMNQVBQAF-UHFFFAOYSA-N	183.235	-1.241	30	10	AAEE	
CN1C#CN[C-]1CNC(=O)C1CNC1	885687443	IIIOFVTWWDXITD-UHFFFAOYSA-N	193.230	-1.735	30	10	AAEE	
OC[C@@H]1C[C@@H](O)CN1C[C-]1C#CON1	885892369	ANAUXIURRRACKU-DTWKUNHWSA-N	197.214	-1.558	30	10	AAEE	
C#CC[C@@H](C(=O)O)N1CNNC1=O	952959590	HAVCYWPWGWCLES-YFKPBYRVSA-N	183.167	-1.050	30	10	AAEE	
C#C[C@@H](C)NC(=O)[C@H](N)CO	1880366548	ITDPQRDILQPHKY-PHDIDXHHSA-N	156.185	-1.556	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H](N)C=C	1880952978	ZQYWGRRDFNCMMU-RQJHMYQMSA-N	168.196	-1.390	30	10	AAEE	
Cn1nnnc1COCC#CCN	1881941530	MEKJAKISGZMKGU-UHFFFAOYSA-N	181.199	-1.311	30	10	AAEE	
CCN(O)C(=O)[C@@H]1NC[C@H](O)[C@@H]1O	1883967721	SHQNXPDXQGRXQO-JKUQZMGJSA-N	190.199	-2.082	30	10	AAEE	
N#CC[C@H](O)CN[C@H]1CCNC1=O	1884124164	XPEYLOOBHAZNIB-BQBZGAKWSA-N	183.211	-1.261	30	10	AAEE	
N#CCNC(=O)[C@H]1[C@@H]2OCCN[C@@H]21	1929944051	ATXJELSHQXMLRK-QYNIQEEDSA-N	181.195	-1.387	30	10	AAEE	
CC(C)(C#N)CNC(=O)[C@H](N)CO	1931759230	QNJMBNZXAQUXCE-ZCFIWIBFSA-N	185.227	-1.028	30	10	AAEE	
NCC#CC(=O)N[C@H](C(N)=O)C1CC1	1932375759	MFHJROAPTGGDBY-QMMMGPOBSA-N	195.222	-1.671	30	10	AAEE	
CNCC#CCn1cnnn1	1952109235	CTAAHUBJFRGAOL-UHFFFAOYSA-N	151.173	-1.104	30	10	AAEE	
C#C[C@H](O)[C@@H]1CO[C@@H]2CNC[C@H]2O1	2241297303	JEUXVFXTQNEINZ-KDXUFGMBSA-N	183.207	-1.264	30	10	AAEE	
NC(=O)N1CCO[C@@H](/C(N)=N/O)C1	86656708	NORJHNDZLIVBMU-SCSAIBSYSA-N	188.187	-1.488	30	10	AAEE	
NC(=O)C#CC#CC=O	104657492	VDONCRDBQKXFCL-UHFFFAOYSA-N	121.095	-1.323	30	10	AAEE	
C#C[C@H](CC)NC[C@H](N)C(N)=O	230007166	XRDJKMVSCYYDLI-RQJHMYQMSA-N	169.228	-1.200	30	10	AAEE	
NC(=O)COCCN/C(N)=N/O	230101909	SXDWUMHCLOIJFF-UHFFFAOYSA-N	176.176	-2.218	30	10	AAEE	
O=C[C@H](O)[C@@H](O)C(O)(CO)CO	238693815	JSBWWILZMPFWOD-CRCLSJGQSA-N	180.156	-3.377	30	10	AAEE	
N#C[C@@H](N)CC(=O)N1CCOCC1=O	261108643	CPWZRJGGJZCCAY-LURJTMIESA-N	197.194	-1.387	30	10	AAEE	
OC[C@H](O)[C@H]1OC(=NO)C[C@H]1O	379313451	HORDLYFPKSFBFW-IWGUZYHVSA-N	177.156	-1.723	30	10	AAEE	
C=CCS(=O)(=O)NC[C@H](N)CO	387075362	YPNGFIZMVIVAFH-LURJTMIESA-N	194.256	-1.589	30	10	AAEE	
N#CCN[C@@H]1CCNC1=O	575524684	PUMXUQHOWQLKIE-RXMQYKEDSA-N	139.158	-1.012	30	10	AAEE	
CN1C#C[C-](C2=S=C=C(CO)N2)N1	642824423	UFDRMDZNYYEXOG-UHFFFAOYSA-N	194.239	-1.327	30	10	AAEE	
C#CC(=O)NC[C@]1(O)CCNC1	687710442	ZEIBCGPIMWQIDX-QMMMGPOBSA-N	168.196	-1.540	30	10	AAEE	
C#CCN1CCN(C(=O)CON)CC1	708680789	HRSAXCMWRRJXJL-UHFFFAOYSA-N	197.238	-1.346	30	10	AAEE	
NC(=O)[C@@H]1CNCCN1CC[C@H]1CO1	718644811	RYCUVPUFJOUJLY-YUMQZZPRSA-N	199.254	-1.466	30	10	AAEE	
C#CC(=O)NCC[C]1C#CNN1	885194410	SLTKQLMIADGXBC-UHFFFAOYSA-N	162.172	-1.273	30	10	AAEE	
C[C@H](O)[C@H](O)[C-]1NC#CN1C	885255109	BKNDJWUDIKDPAO-WDSKDSINSA-N	155.177	-1.329	30	10	AAEE	
C[C-]1NC#CN(C[C@H](O)CN)C1=O	885428523	XACIYVYIWNNLSH-SSDOTTSWSA-N	182.203	-1.792	30	10	AAEE	
CN1C#CN[C-]1[C@H](O)C(F)(F)CN	885570994	DSWZPBGVIVAKGN-YFKPBYRVSA-N	190.173	-1.116	30	10	AAEE	
NCC1=C(N2CC[C@@H](O)C2)NNC#C1	885686176	NXIXCBPQZNJTHL-MRVPVSSYSA-N	194.238	-1.708	30	10	AAEE	
CN1C#CN[C-]1C(=O)[C@@H]1COC[C@H]1N	885754314	UUDPONQTIWCUAF-RNFRBKRXSA-N	194.214	-1.528	30	10	AAEE	
C[C@H](CO)N(C)[C-]1NC#CN(C)C1=O	885852389	KXRRIQOEJPVCFT-SSDOTTSWSA-N	196.230	-1.232	30	10	AAEE	
C#C[C@H](CO)NC(=O)CC(=O)OC	908621690	RWRHGYVJWYTYGB-ZCFIWIBFSA-N	185.179	-1.340	30	10	AAEE	
C#CC#CCNC(=O)[C@@H](O)CN	1880597011	BKHBNHWZWXSPNJ-ZETCQYMHSA-N	166.180	-1.941	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H](N)CCF	1881985401	BKCLYEURRPGOBB-BQBZGAKWSA-N	188.202	-1.216	30	10	AAEE	
C=C[C@@H](N)C(=O)N1CC[C@H]1C(N)=O	1882538045	FSALAZMVMYAZKF-RITPCOANSA-N	183.211	-1.414	30	10	AAEE	
C#CC1CN(C(=O)[C@@H](CN)CO)C1	1882803443	ZDXIFNPZFHZLRW-QMMMGPOBSA-N	182.223	-1.355	30	10	AAEE	
N#CCNC(=O)C(=O)N[C@@H]1C[C@H]1F	1882869740	XSNVMJYHGQBWFY-RFZPGFLSSA-N	185.158	-1.147	30	10	AAEE	
C=C[C@H](N)C(=O)NCCc1nc[nH]n1	1886053593	UMHXIQRIPAGVKX-LURJTMIESA-N	195.226	-1.023	30	10	AAEE	
C#CCN1CC[C@@](O)(C(=O)O)[C@@H](O)C1	1893820985	ZDDWAPPUMBAJEI-CBAPKCEASA-N	199.206	-1.498	30	10	AAEE	
C#CC1(O)CN(c2ncnn2C)C1	1917142118	ZZNVEUKUIXMZCK-UHFFFAOYSA-N	178.195	-1.001	30	10	AAEE	
CN=C(NC)N1CC[C@H](NC(N)=O)C1	1921807142	SNXPUQGBCVMDLE-LURJTMIESA-N	199.258	-1.066	30	10	AAEE	
C#CCN=c1[nH]c(OC)nc(=N)[nH]1	1954149971	PIMMECHOTALISD-UHFFFAOYSA-N	179.183	-1.240	30	10	AAEE	
N#CCC(=O)NCC(O)(CO)CO	1954232677	QRXRMUSZEKQSDG-UHFFFAOYSA-N	188.183	-2.268	30	10	AAEE	
CN[C@@H](C)CNC(=O)C(=O)NCC#N	1957290149	SXFXTEIQZKIZMG-LURJTMIESA-N	198.226	-1.650	30	10	AAEE	
C#C[C@H](CO)N[C@H](CN)CF	2241307799	YEPRLDMNUMKDNN-RQJHMYQMSA-N	160.192	-1.133	30	10	AAEE	
C[C@H](N)C(=O)N[C@@H](CS)C(=O)O	8577160	JQDFGZKKXBEANU-IMJSIDKUSA-N	192.240	-1.167	30	10	AAEE	endogenous,in-man
CS(=O)(=O)OCC#CCO	38810142	HHLGFEDCWNVABS-UHFFFAOYSA-N	164.182	-1.042	30	10	AAEE	
CNN/C(N)=N\[N+](=O)[O-]	59514233	WLZRMYUAOKUPPJ-UHFFFAOYSA-N	133.111	-1.783	30	10	AAEE	
CN1C(=O)N(C)C(C=O)(C=O)C1=O	60198336	YRYHUXIZBXEHNA-UHFFFAOYSA-N	184.151	-1.353	30	10	AAEE	
C[C@@H]1CN(CC=O)C(=O)CC(=O)N1	108336728	UGGNQPBANJEDAI-ZCFIWIBFSA-N	184.195	-1.078	30	10	AAEE	
C[C@H](O)[C@H](O)[C@H](O)[C@@](O)(F)C=O	139492917	CWANDFKKZFHRJF-OMMKOOBNSA-N	182.147	-2.054	30	10	AAEE	
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)/C=N/N	168148803	PFLWIKNSIJUAMW-XDUOAOGHSA-N	178.188	-2.606	30	10	AAEE	
C=CC[C@H](O)[C@@H](NC=O)[C@H](O)CO	215104707	ZDQRCYCRIRWPDN-XLPZGREQSA-N	189.211	-1.609	30	10	AAEE	
C=C[C@@](N)(CCC(N)=O)C(N)=O	221810162	ZPKXZMCKNPXFGB-SSDOTTSWSA-N	171.200	-1.379	30	10	AAEE	
CCS(=O)(=O)CCN/C(N)=N/O	233817408	HZQVYQCGBKQSEO-UHFFFAOYSA-N	195.244	-1.285	30	10	AAEE	
O=C[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)C1(O)O	238674885	KLPSPBLEOHWYMZ-ZXXMMSQZSA-N	192.167	-3.174	30	10	AAEE	
O=C1C=CN(C[C@@H](O)C(=O)O)CC1=O	238706574	LHSFGLTUXZDYDQ-SSDOTTSWSA-N	199.162	-1.601	30	10	AAEE	
N#Cc1ncnc2c1N[C@H](O)[C@H](O)N2	238720570	DHVPQQJKGLHLKQ-RQJHMYQMSA-N	193.166	-1.178	30	10	AAEE	
CN/C(=N/N)N1C[C@H]2C[C@H]1CO2	307033919	SEGVDYBCFOWJAL-NTSWFWBYSA-N	170.216	-1.091	30	10	AAEE	
C#CC(=O)N1C[C@H]2C(=O)NC(=O)[C@H]2C1	307244596	VARYPAAADVHLRU-OLQVQODUSA-N	192.174	-1.649	30	10	AAEE	
C=C[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	307416564	VQQDOSMYQLVSLU-VZFHVOOUSA-N	160.169	-1.346	30	10	AAEE	
C#CCONC(=O)[C@@H]1CNC(=O)CN1	307608393	DRXHYNZBVBHZOY-LURJTMIESA-N	197.194	-2.245	30	10	AAEE	
CCN[C@H]1N[C@H](C#N)N[C@@H](NCC)N1	308262837	ORROPVAGRMNTPP-WHUPJOBBSA-N	198.274	-1.595	30	10	AAEE	
CO[C@H]1OCC(=NO)[C@H](O)[C@H]1O	383696948	DGDOEAUSVAYINZ-JKUQZMGJSA-N	177.156	-1.459	30	10	AAEE	
CN(C)CC#CCNC[C@@H](N)C(=O)O	717876601	WIPKLSYKSJCHCJ-MRVPVSSYSA-N	199.254	-1.447	30	10	AAEE	
C#C[C@@H](CO)N1CCC[C@@H](N)C1=O	718161540	PQIPRBQIJBUZBW-JGVFFNPUSA-N	182.223	-1.070	30	10	AAEE	
CN1CCNC[C@H]1/C=N/N	725327656	MVXBCXBDIHWXST-HOITVRGQSA-N	142.206	-1.166	30	10	AAEE	
NC(=O)C[C]1NC#CC(=O)N1	885193760	VWELPQUVJGHUTC-UHFFFAOYSA-N	152.133	-1.968	30	10	AAEE	
OCC1=C(CO)NC#CN1	885228038	ZMUVDNILAFNADG-UHFFFAOYSA-N	140.142	-1.706	30	10	AAEE	
CN1C#CN[C-]1CN1CC2(CNC2)C1	885604086	KHAZBBICALRVGB-UHFFFAOYSA-N	191.258	-1.166	30	10	AAEE	
C=C[C@@H](N)C(=O)NOCC(N)=O	1880948852	QFZLNQQQEXJEER-SCSAIBSYSA-N	173.172	-1.967	30	10	AAEE	
C#CC(=O)N1C[C@H](O)CC12CNC2	1882723939	IHVGPNOADGKIFO-SSDOTTSWSA-N	180.207	-1.445	30	10	AAEE	
C=C(CO)CN1C[C@@H](O)C[C@H]1CN	1882781235	BWMBRTDVXKGXLE-IUCAKERBSA-N	186.255	-1.071	30	10	AAEE	
C#CCNC(=O)[C@@H]1NC[C@H](O)[C@H]1O	1883967821	SZOYCTIZIMNUJI-RRKCRQDMSA-N	184.195	-2.571	30	10	AAEE	
C#CCNC(=O)CO[C@@H](CN)C(N)=O	1884353768	ZZBQIRPGXKWVSA-LURJTMIESA-N	199.210	-2.435	30	10	AAEE	
C#C[C@H](CO)NC(=O)C#C[C@H](C)N	1889834886	DGOHEIPKSFWEAK-JGVFFNPUSA-N	180.207	-1.553	30	10	AAEE	
C=C1COC[C@H]1N[C@@H]1CC(=O)NC1=O	1918821185	YOODUMAFVDXOEO-RNFRBKRXSA-N	196.206	-1.054	30	10	AAEE	
CNC(=N)NCC(=O)N(C)O	1923706261	JDDVEAHBKDPTSP-UHFFFAOYSA-N	160.177	-1.422	30	10	AAEE	
O=C1CN=C(NN=C2COC2)N1	1923804444	PTNIXDUUIIWMLC-UHFFFAOYSA-N	168.156	-1.552	30	10	AAEE	
C#CCN(CCO)C(=O)C#CCN	1933466049	HGRZAWZWLFNXDZ-UHFFFAOYSA-N	180.207	-1.597	30	10	AAEE	
C[C@@H](CCN)NC(=O)C(=O)NCC#N	1957290471	XWPJOZOHTPRRSE-LURJTMIESA-N	198.226	-1.520	30	10	AAEE	
OC[C@@H]1O[C@@H](S)[C@@H](O)[C@H](O)[C@@H]1O	22066954	JUSMHIGDXPKSID-KGJVWPDLSA-N	196.224	-2.284	30	10	AAEE	
CN1CCN(C[C@H]2CO2)C(=O)C1=O	61797743	HCAVJPVOYRJPBF-LURJTMIESA-N	184.195	-1.314	30	10	AAEE	
C[C@H](C#N)N(CC(N)=O)CC(N)=O	61806814	GDQVTKYWGFVSBQ-RXMQYKEDSA-N	184.199	-1.829	30	10	AAEE	
C[C@@H](NCCCC(N)=O)/C(N)=N/O	70605814	LAJOSLFOIGSUIN-RXMQYKEDSA-N	188.231	-1.024	30	10	AAEE	
NO[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	102276376	KJOVFXBILSDZNO-JGWLITMVSA-N	195.171	-3.481	30	10	AAEE	
C#CC[C@@H](NC(=O)C1CNC1)C(=O)O	127619353	RWEHHPYMUYUNJG-SSDOTTSWSA-N	196.206	-1.202	30	10	AAEE	
C[C@H](O)C(C=O)(CO)CO	144324707	BFLQFEWZGKLNGX-YFKPBYRVSA-N	148.158	-1.463	30	10	AAEE	
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](S)CO	165290670	MODFFAPSNMWPPZ-SLPGGIOYSA-N	198.240	-2.648	30	10	AAEE	
N#CCn1ccn(CC(N)=O)c1=O	259691824	GLTRUYKDFSPSDT-UHFFFAOYSA-N	180.167	-1.341	30	10	AAEE	
N#C[C@H]1CNCCC(=O)N1	260381613	AQUSBCZLTGXGPL-YFKPBYRVSA-N	139.158	-1.012	30	10	AAEE	
N#C[C@@H]1NCCO[C@@H]1CO	260481850	KNCHCHSGZKNCDK-NTSWFWBYSA-N	142.158	-1.141	30	10	AAEE	
C#CCONC(=O)[C@H]1C[C@@H](O)CN1	306422142	DCQUWPSRLYQXBU-RNFRBKRXSA-N	184.195	-1.610	30	10	AAEE	
N/N=C(\N)NCCn1cnnc1	306961209	AENSRSMBZQVDLN-UHFFFAOYSA-N	169.192	-1.944	30	10	AAEE	
C#CCNC(=O)[C@H]1COC(=O)N1	307215857	LMMXPAAWCAXINR-RXMQYKEDSA-N	168.152	-1.156	30	10	AAEE	
C#CC(=O)N1CCC(O)(CN)CC1	307416204	LEUHQGQSIZVLJD-UHFFFAOYSA-N	182.223	-1.068	30	10	AAEE	
NN=C(CO)[C@H](O)[C@@H](O)[C@H](O)CO	308123892	USKYZGXXDDIOKU-SRQIZXRXSA-N	194.187	-3.632	30	10	AAEE	
N#Cc1ncn(CC[C@@H](O)CO)n1	308188853	HQRYYCXZIQQSFA-ZCFIWIBFSA-N	182.183	-1.107	30	10	AAEE	
N#C[C@H]1NCN[C@H]1C#N	585663102	CFVMTBIBNHNBSR-SYDPRGILSA-N	122.131	-1.079	30	10	AAEE	
CN1C#CN[C-]1[C@@H](O)C1=C=S=NN1	642844939	RTOCFODHASQIEF-LURJTMIESA-N	195.227	-1.640	30	10	AAEE	
C#CCC(=O)N1C[C@@H](O)C[C@H]1CO	698154813	CEMCOSFNGCVFEN-YUMQZZPRSA-N	183.207	-1.036	30	10	AAEE	
C=C(C)CCNC(C(N)=O)C(N)=O	710067172	MYTNGCDFSYSOAX-UHFFFAOYSA-N	185.227	-1.119	30	10	AAEE	
OCC#CCn1cnnc1O	717532059	SWDDENFFCIYYQT-UHFFFAOYSA-N	153.141	-1.021	30	10	AAEE	
CNC(=O)C[C@H](C)NC(=O)C#CCN	717556473	OVVAELIHMQBDJU-ZETCQYMHSA-N	197.238	-1.411	30	10	AAEE	
NCC#CC(=O)N[C@@]12COC[C@H]1C2	717573000	BTWFGAOWXAOVJK-APPZFPTMSA-N	180.207	-1.146	30	10	AAEE	
C=C[C@@H](CO)N1C[C@H](N)C1=O	718119915	YLXUGKHEFHHJCO-WDSKDSINSA-N	156.185	-1.297	30	10	AAEE	
C[S@@](N)(=O)=NCC#CCO	718133836	LFXZIBMAHHTTIX-JTQLQIEISA-N	162.214	-1.046	30	10	AAEE	
OC[C@H]1CN(C[C]2C#CNN2)C[C@@H]1O	885217041	NAJAESMYLJQBTA-APPZFPTMSA-N	196.230	-2.128	30	10	AAEE	
CN1C#CN[C-]1C(=O)N1CC=CCN1	885593685	NJJKXWHIPVSXLI-UHFFFAOYSA-N	191.214	-1.168	30	10	AAEE	
CNC(=O)CN(C)[C-]1C#CC(=N)NN1	885768176	LFWMUHNAWZNLBG-UHFFFAOYSA-N	194.218	-1.758	30	10	AAEE	
CN(O)C(=O)[C@H](O)C(C)(C)N	1880157356	PRJDZVSMKGVBDH-BYPYZUCNSA-N	162.189	-1.068	30	10	AAEE	
N#CCONC(=O)[C@H](O)CN	1880158134	ZCZVLCQHQOGVTA-SCSAIBSYSA-N	159.145	-2.123	30	10	AAEE	
C=C[C@@H](N)C(=O)NCC(N)=O	1880289008	HGIMTMYUSXKSJE-SCSAIBSYSA-N	157.173	-1.899	30	10	AAEE	
N#CCS(=O)(=O)N[C@H](CN)CO	1880912060	HVJKPWFOUZAFAI-RXMQYKEDSA-N	193.228	-2.251	30	10	AAEE	
C#CC1(OC(=O)C#CCN)COC1	1881915044	RHSNMKQJYVXRFZ-UHFFFAOYSA-N	179.175	-1.106	30	10	AAEE	
C#CCC(=O)[C@@H](O)c1nnnn1C	1883448113	RZCKIZCCZQRAHT-ZCFIWIBFSA-N	180.167	-1.164	30	10	AAEE	
C[C@H](N)C#CC(=O)N1CC[C@H](O)C1	1889799523	MGSKFMLATJISCA-YUMQZZPRSA-N	182.223	-1.070	30	10	AAEE	
C[C@@H](N)C#CC(=O)NC[C@H](O)CF	1889835080	FAGGZXFQDLXKAV-RNFRBKRXSA-N	188.202	-1.216	30	10	AAEE	
N#CC[C@@H](O)CN1C[C@@H](O)C[C@H]1CN	1903899865	PXDNOSHLSFWQOL-YIZRAAEISA-N	199.254	-1.345	30	10	AAEE	
C#CCN(CCO)C[C@@H](O)CO	1923808176	PMBUBOOHJYRNBN-MRVPVSSYSA-N	173.212	-1.733	30	10	AAEE	
CC(C)N=C(N=c1ncn(C)[nH]1)NN	1929101090	ZYAOCTAIBHHJCH-UHFFFAOYSA-N	197.246	-1.123	30	10	AAEE	
C#CC(=O)N1C[C@@H](N)C[C@@H](C(N)=O)C1	1931137006	FAXKSCMZIOAILZ-RQJHMYQMSA-N	195.222	-1.719	30	10	AAEE	
N#C[C@@]1(NCCCO)CNCCOC1	1931896986	FSMSMGWUSPFQGM-SECBINFHSA-N	199.254	-1.159	30	10	AAEE	
CN=C(NN)N1CCN(C)[C@@H]2C[C@@H]21	1953945277	BTFVTKYKBHWYFU-RQJHMYQMSA-N	183.259	-1.176	30	10	AAEE	
C#CC(=O)N[C@H]1CCO[C@H]1C(N)=O	1954185571	GTHMBGQOILBAJT-CAHLUQPWSA-N	182.179	-1.621	30	10	AAEE	
C[C@H](NC(=O)C(=O)NCC#N)[C@@H](C)N	1957289233	GOSLSPGAXISIQY-RITPCOANSA-N	198.226	-1.522	30	10	AAEE	
C#CC(CO)(CO)N[C@H]1CN[C@H]1C	2242288087	DHUUCXYEYNONIN-YUMQZZPRSA-N	184.239	-1.707	30	10	AAEE	
N#CCCNCC(N)=O	34936547	SBSUGCOMUJJGHG-UHFFFAOYSA-N	127.147	-1.025	30	10	AAEE	
C#CCCNc1n[nH]c(=O)[nH]c1=O	69790955	JCFDQWXNBVOSDY-UHFFFAOYSA-N	180.167	-1.107	30	10	AAEE	
C[C@H](NC[C@@H](C)/C(N)=N/O)C(N)=O	70605613	XOQQNYQRLAUBRW-UHNVWZDZSA-N	188.231	-1.168	30	10	AAEE	
C#CCN[C@H](C#N)CC(N)=O	85623614	UZRUMPRYYADAPQ-LURJTMIESA-N	151.169	-1.023	30	10	AAEE	
C#CCN(C)C(=O)[C@H]1CNC(=O)CN1	230904008	XRLYXHRUDHMKLZ-SSDOTTSWSA-N	195.222	-1.834	30	10	AAEE	
CC#CC(=O)NC(CO)(CO)CO	232608174	TYTDOYXYRXUIHC-UHFFFAOYSA-N	187.195	-2.158	30	10	AAEE	
C#CC(=O)NN1CC(=O)NC1=O	306476769	JWIHQZSNYKYZIT-UHFFFAOYSA-N	167.124	-1.797	30	10	AAEE	
O=C[C@@H](O)[C@H]1OC(=O)C[C@H]1O	306900690	FNXQAJRRXSGTCT-KODRXGBYSA-N	160.125	-1.777	30	10	AAEE	
O=C[C@H](O)[C@@H]1OCO[C@H](CO)[C@H]1O	307496374	IWIYFPQWETYAQT-WNJXEPBRSA-N	192.167	-2.359	30	10	AAEE	
C=C[C@H](O)[C@@H](O)[C@@H](O)/C=N/O	307648430	DXDIXUGZSDRZGN-QNVMOQICSA-N	161.157	-1.285	30	10	AAEE	
C=C[C@@H](O)[C@H](O)C(C)(CO)CO	379322481	JIRQEKJYCKQXNM-RQJHMYQMSA-N	176.212	-1.115	30	10	AAEE	
COC1=C([C@@H](O)C(=O)O)NC#CN1	642817053	LSJMFAYSCDFVEO-RXMQYKEDSA-N	184.151	-1.641	30	10	AAEE	
OC[C-]1N/C(=C2\C#CC#CN2)NO1	642835589	BNXJLRTZVJNGMT-VURMDHGXSA-N	176.155	-1.671	30	10	AAEE	
C[C@H](C(=O)O)C(=O)NCC#CCO	717437919	SDJREYWHNHBLIO-LURJTMIESA-N	185.179	-1.181	30	10	AAEE	
COC[C@@H](N)C(=O)NCC#CCO	717480415	KBBITMNDKUEKPC-SSDOTTSWSA-N	186.211	-1.928	30	10	AAEE	
C=C[C@@H](CO)NCC(=O)NC	717556674	WVPBZVURLJRALU-LURJTMIESA-N	158.201	-1.131	30	10	AAEE	
C[C@H](O)C(=O)NC[C]1NC#CN1	885197012	BYIMBCVFAYSZEE-YFKPBYRVSA-N	168.176	-1.916	30	10	AAEE	
CN1C#C[C-]([C@@H](N)CC(N)=O)N1	885299155	VLWVHDNILQXABG-YFKPBYRVSA-N	167.192	-1.868	30	10	AAEE	
CN(CCO)C1=NC#CC(=C=N)N1	885359726	WSGPYMFFAMOUCO-UHFFFAOYSA-N	178.195	-1.037	30	10	AAEE	
O[C@H](CN1C#CNN1)[C@@H]1CCOC1	885428048	XLJUHPQCYGLMKK-HTQZYQBOSA-N	183.211	-1.373	30	10	AAEE	
NCCN1NNN/C1=C1\C#CC#CN1	885559127	RNBMKIFFTXRPNT-FPLPWBNLSA-N	190.210	-2.489	30	10	AAEE	
C[C@]1(N)CCN(C(=O)[C-]2C#CON2)C1	885758872	MKPUNAXZBHWPPX-VIFPVBQESA-N	194.214	-1.036	30	10	AAEE	
C[N+]1=C=C(C(=O)[C@@H]2CNCCO2)NN1	885802760	IEDVVUZKWZUHQV-ZETCQYMHSA-N	197.218	-2.237	30	10	AAEE	
C#CCCN1CC(S(N)(=O)=O)C1	930731535	CQZDKLJIBIRWSB-UHFFFAOYSA-N	188.252	-1.018	30	10	AAEE	
C=C[C@H](O)C(=O)NCCNC(N)=O	1119638762	WEUPOCZRZBPKAN-YFKPBYRVSA-N	187.199	-1.682	30	10	AAEE	
C#CCNCCOCc1nn[nH]n1	1881937362	IERPKETZYHHFOA-UHFFFAOYSA-N	181.199	-1.061	30	10	AAEE	
C=C[C@@H](N)C(=O)NC(C)(C)C(N)=O	1882533691	CIACVMONUVHJCZ-RXMQYKEDSA-N	185.227	-1.120	30	10	AAEE	
C=C[C@@H](N)C(=O)N=c1nnn(C)[nH]1	1882536047	GLZWAXFOVFIHPE-SCSAIBSYSA-N	182.187	-1.916	30	10	AAEE	
C#CCCN1C[C@H](O)[C@@H](O)[C@H]1CO	1883946439	VYCZYXJVYHBLJO-VGMNWLOBSA-N	185.223	-1.592	30	10	AAEE	
CN(C)CC1(NCC#CCO)COC1	1884519561	ZWLUVVNJSFCOBB-UHFFFAOYSA-N	198.266	-1.098	30	10	AAEE	
C#C[C@]1(O)CCN(C[C@H](N)CCO)C1	1890397662	UPZOJSMKBCTYBC-ZJUUUORDSA-N	198.266	-1.234	30	10	AAEE	
CCC#CC(=O)NC[C@H](O)CN	1890857933	TWZPRJQTUYINFE-SSDOTTSWSA-N	170.212	-1.164	30	10	AAEE	
C#CCOC1CN(C(=N)NC(=N)N)C1	1921803284	JYWFJYPEIXUKKA-UHFFFAOYSA-N	195.226	-1.262	30	10	AAEE	
C#CC[C@H](O)CNC(=O)CCON	1935246679	HUWLFZSHSXTYET-ZETCQYMHSA-N	186.211	-1.233	30	10	AAEE	
C#CCNC(=O)[C@@H](N)[C@H](C)O	1951341191	UQXBVKJHMPKVPE-WDSKDSINSA-N	156.185	-1.556	30	10	AAEE	
C#CCONS(=O)(=O)[C@H](C)CO	1953440673	KIYGTYZXNNTCAP-ZCFIWIBFSA-N	193.224	-1.149	30	10	AAEE	
N#CCC(=O)N1CC(O)(CN)C1	1953754949	UEHZQKHXGZQSJI-UHFFFAOYSA-N	169.184	-1.568	30	10	AAEE	
CN(O)C(=O)[C@@H](N)c1cn(C)nn1	1953820964	GRIYVQJVGZNWPT-YFKPBYRVSA-N	185.187	-1.338	30	10	AAEE	
C#CCONC(=O)[C@]1(CO)CCCN1	1956657430	PDFFZDJBZCZYEV-SECBINFHSA-N	198.222	-1.218	30	10	AAEE	
C[C@H](O)C(=O)NCC#CCCO	2209005258	OSTZXTFLCALCAA-ZETCQYMHSA-N	171.196	-1.131	30	10	AAEE	
Cn1[nH]nnc1=NCC#CCCO	2209150896	HFMMCXHWZPFTJE-UHFFFAOYSA-N	181.199	-1.570	30	10	AAEE	
C#C[C@H]1COCCN1C[C@H](O)CN	2209321829	GNLHPOQTECXJST-DTWKUNHWSA-N	184.239	-1.360	30	10	AAEE	
CC#CC(=O)NC1CNCCNC1	2242034052	ABJBMWDDXHNNDO-UHFFFAOYSA-N	181.239	-1.313	30	10	AAEE	
NC(=NO)NCCC[C@@H](N)C(=O)O	4096975	FQWRAVYMZULPNK-SCSAIBSYSA-N	190.203	-1.528	30	10	AAEE	endogenous,in-man
N#CCNC(=O)CNCCN	50523093	COKHNUUHNHVRSC-UHFFFAOYSA-N	156.189	-1.826	30	10	AAEE	
CNCCOCC(=O)NCC#N	51841566	RHUZXPNXQSQXNH-UHFFFAOYSA-N	171.200	-1.138	30	10	AAEE	
CNC(=O)CNC[C@@H](C)/C(N)=N/O	70605083	CTWWTKKILJEZSN-RXMQYKEDSA-N	188.231	-1.296	30	10	AAEE	
COCCOCCN/C(N)=N/N	82955637	UBLQJCVMIZXOEA-UHFFFAOYSA-N	176.220	-1.573	30	10	AAEE	
C[N+]1(C)C[C@@H](O)[C@H](O)[C@H]1C(=O)O	118895369	CXQIPUXIGFSCAV-SRQIZXRXSA-O	176.192	-1.749	30	10	AAEE	
C#CCNOCC(N)=O	169137040	JAWYCJHKXKHLII-UHFFFAOYSA-N	128.131	-1.374	30	10	AAEE	
C=C[C@@H](O)[C@H](O)COS(C)(=O)=O	196328868	XSPPAYUMBNOBPX-PHDIDXHHSA-N	196.224	-1.130	30	10	AAEE	
CS(=O)(=O)/N=C/N1CCNCC1	198483586	PXQBCMOJNDJNCW-SOFGYWHQSA-N	191.256	-1.121	30	10	AAEE	
N#C[C@H](NC(N)=O)C(N)=S	201088066	BAUWZFZLPQXGPT-REOHCLBHSA-N	158.186	-1.167	30	10	AAEE	
C[S@@](=O)CCN/C(N)=N\N	229237074	ZUEWTTSBRBVLHZ-SNVBAGLBSA-N	164.234	-1.857	30	10	AAEE	
CNC(=O)N[C@H](C#N)C(N)=O	238349756	LOEFPCDRKFZSJJ-GSVOUGTGSA-N	156.145	-1.707	30	10	AAEE	
N#C[C@@H]1COCCN1[C@@H]1CNC[C@@H]1O	259736018	PRKAGFYVEACWTN-HLTSFMKQSA-N	197.238	-1.457	30	10	AAEE	
CN(O)C(=O)c1cn(C2CNC2)nn1	306897172	SFKHLGFQOXEVDE-UHFFFAOYSA-N	197.198	-1.116	30	10	AAEE	
N/N=C(\N)NC[C@H]1[C@@H]2COC[C@H]12	307116350	ORKNTSIHBBVVJW-STNDOWJSSA-N	170.216	-1.343	30	10	AAEE	
CN1CC(NC(=O)C(=O)NCC#N)C1	307621085	FWMQRDZGZHCFPZ-UHFFFAOYSA-N	196.210	-1.944	30	10	AAEE	
C=C[C@H](O)[C@@H](O)[C@@H](O)C(=C)CO	307932048	FFRQOBZGQZDUOC-BIIVOSGPSA-N	174.196	-1.196	30	10	AAEE	
NN=CC(C[C@@H](O)[C@@H](O)CO)=NN	379344085	OGECYASTVTULPM-RITPCOANSA-N	190.203	-2.650	30	10	AAEE	
O=C(/C(O)=C\O)[C@H](O)[C@H](O)CO	383824037	OPVXTBBKMWUTEQ-NORJJXBTSA-N	178.140	-1.773	30	10	AAEE	
O=CCN1C[C@@H](O)C[C@@H]1CO	575463427	BPGFXWGNYOQTEK-RQJHMYQMSA-N	159.185	-1.387	30	10	AAEE	
COC1=C([C@H](O)C(=O)O)NC#CN1	642817054	LSJMFAYSCDFVEO-YFKPBYRVSA-N	184.151	-1.641	30	10	AAEE	
C[C@H]1CN/C(=N/CC#CCO)N1	642870524	JSJXIAQOCZBPKO-ZETCQYMHSA-N	167.212	-1.081	30	10	AAEE	
C#CCOC(=O)[C@H]1C[C@H](O)CN1	706851752	OFKMIEVAUAJVFT-NKWVEPMBSA-N	169.180	-1.114	30	10	AAEE	
C#C[C@@]1(O)CCN(CC[C@H](O)CN)C1	708107452	UOJPXGYUEYBBPX-VHSXEESVSA-N	198.266	-1.234	30	10	AAEE	
Cn1cnc(C#C[C@@]2(O)CCNC2)n1	714794473	AZIDNUAEOMELGW-SECBINFHSA-N	192.222	-1.109	30	10	AAEE	
C/N=C(/NN)NC12CCN(CC1)C2	715559237	UUNRATWQFLUWQP-UHFFFAOYSA-N	183.259	-1.127	30	10	AAEE	
O=C1NC(=NCCNC2CC2)NC1=O	722120083	PMJGHIVSNPKOGZ-UHFFFAOYSA-N	196.210	-1.660	30	10	AAEE	
O=C1NC(=NC[C@@H]2CCNC2)NC1=O	722124151	MYODJAUFUFOEPE-RXMQYKEDSA-N	196.210	-1.802	30	10	AAEE	
NC1(CO)CCN([C]2NC#CN2)CC1	885216076	FKALVOOWNAPFRY-UHFFFAOYSA-N	195.246	-1.670	30	10	AAEE	
C[C@H](N)C(C)(C)NC(=O)[C]1C#CNN1	885216189	XJCBEZAWVOZMMW-LURJTMIESA-N	195.246	-1.171	30	10	AAEE	
O[C@H]1COCC[C@H]1NC[C]1C#CNN1	885216917	OOSACEHPLAZOEX-BDAKNGLRSA-N	196.230	-1.674	30	10	AAEE	
CC[N+]1=C=C(C(=O)C2CNC2)NN1	885375777	LMPUBPQTMOGXAZ-UHFFFAOYSA-N	181.219	-1.616	30	10	AAEE	
CN(O)C(=O)C1=C=NN2CCN[C-]12	885405138	KBOUVVWTSSWSDD-UHFFFAOYSA-N	181.175	-1.247	30	10	AAEE	
CN1N=C(C(=O)C2=C=NC#CN2)NN1	885555322	NPEMQVSTUHWRLI-UHFFFAOYSA-N	190.166	-2.101	30	10	AAEE	
C[C@@H](NC(=O)CC#N)C1=C=[N+](C)NN1	885615387	LZTUQVWPTGRQRF-ZCFIWIBFSA-O	194.218	-1.377	30	10	AAEE	
CNC(=O)C[N+]1=C=C(C(C)(C)O)NN1	885894903	DAVCLUFPXYPGNO-UHFFFAOYSA-O	199.234	-1.908	30	10	AAEE	
C#CCC(=O)N1CC[C@@H](O)[C@H](O)C1	1882905881	BZWWUZGBCFLIFF-HTQZYQBOSA-N	183.207	-1.036	30	10	AAEE	
C=C(CO)CCNC(=O)[C@@H](N)CO	1883559242	WTUOJPLOJPRXDK-ZETCQYMHSA-N	188.227	-1.639	30	10	AAEE	
CCN(O)C(=O)[C@@H]1NC[C@H](O)[C@H]1O	1883967722	SHQNXPDXQGRXQO-KVQBGUIXSA-N	190.199	-2.082	30	10	AAEE	
CCOC(=O)[C@H](O)CNOCC#N	1884088813	IBZBHGJVKLRRKY-ZCFIWIBFSA-N	188.183	-1.045	30	10	AAEE	
N#CCONC(=O)[C@@H]1COCC[C@H]1N	1884818768	QZESNGXYVKLFDR-RNFRBKRXSA-N	199.210	-1.078	30	10	AAEE	
CO[C@@H](CN)CNC(=O)CC#N	1888788021	NHSQCBTYBMEFCH-LURJTMIESA-N	171.200	-1.010	30	10	AAEE	
C[C@H](C#N)C(=O)NCC1(CO)CNC1	1901371916	MTBLACMPXDJCEB-SSDOTTSWSA-N	197.238	-1.156	30	10	AAEE	
NC(=O)C1(O)CN(CC=O)C1	1915302782	DIGKCNOJXZONFM-UHFFFAOYSA-N	158.157	-2.283	30	10	AAEE	
C#CCS(=O)(=O)CCNC(=N)N	1923724568	DPFVAUBGTXYYRU-UHFFFAOYSA-N	189.240	-1.483	30	10	AAEE	
C#C[C@@H](O)Cn1cnnn1	1928695155	YILVMDFYQNAQHU-RXMQYKEDSA-N	138.130	-1.333	30	10	AAEE	
NCC#CC(=O)N1CC[C@H]1CO	1929743402	PRZBRMMWZRSDAU-ZETCQYMHSA-N	168.196	-1.458	30	10	AAEE	
CO[C@H](C)[C@@H](N)C(=O)NOCC#N	1930368517	UQFIJXYNJZGXBU-PHDIDXHHSA-N	187.199	-1.080	30	10	AAEE	
N[C@H]1C[C@H](N=C2NC(=O)C(=O)N2)C1	1931338579	NGWXILIEFUCMGR-JPYJGEKTSA-N	182.183	-1.922	30	10	AAEE	
NCC#CC(=O)N[C@@H](C(N)=O)C1CC1	1932375758	MFHJROAPTGGDBY-MRVPVSSYSA-N	195.222	-1.671	30	10	AAEE	
C#C[C@H](N)[C@@H](O)CO	1951689879	AMKOIGABQXASHV-WHFBIAKZSA-N	115.132	-1.700	30	10	AAEE	
CNC1(C(=O)NO)COC1	1953174712	TWVWTMIPOSHFAN-UHFFFAOYSA-N	146.146	-1.520	30	10	AAEE	
N#CCC(=O)NC[C@H](N)CO	1953341568	RGEQRQYFPAWJOD-YFKPBYRVSA-N	157.173	-1.664	30	10	AAEE	
N[C@@H]1C[C@H]1CN=C1NC(=O)C(=O)N1	1953906159	XHIJWYUTGNWQSL-IUYQGCFVSA-N	182.183	-2.064	30	10	AAEE	
O=C(O)CN(O)C(=O)c1nn[nH]n1	1954696330	DUAQEZWPLPVYOB-UHFFFAOYSA-N	187.115	-1.884	30	10	AAEE	
N#CCNC(=O)C(=O)NC1COC1	1954849303	PERLHWGXSZMMJU-UHFFFAOYSA-N	183.167	-1.859	30	10	AAEE	
C#CCOCC(=O)N(C)CCC(N)=O	1963722940	LTGQXYOMSCAIQE-UHFFFAOYSA-N	198.222	-1.030	30	10	AAEE	
N#C[C@H](CC(N)=O)NCCCO	85623629	ARVFDABJFULUDI-LURJTMIESA-N	171.200	-1.274	30	10	AAEE	
CN(C/C(N)=N/O)C(=O)c1cn[nH]n1	87601866	HVTCWCWAXKKBPW-UHFFFAOYSA-N	198.186	-1.377	30	10	AAEE	
C#CC[C@H](NC(=O)CNC)C(=O)O	127659460	DJVXVBPGPAOXKR-LURJTMIESA-N	184.195	-1.202	30	10	AAEE	
C#C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	138823371	ZAEJKEDRBYAUHS-BZCSJUTBSA-N	188.179	-2.538	30	10	AAEE	
N/N=C/[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)CO	144730833	SNUXGKIHLBLRSZ-MJUYGTRASA-N	193.203	-3.667	30	10	AAEE	
C=CC[C@@H](O)[C@@H](O)[C@H](O)CO	196405857	UGFVKDFCBKARNH-FSDSQADBSA-N	162.185	-1.363	30	10	AAEE	
C=CC(=O)O/N=C(\N)C(=O)NC	238321253	WYYLKZFCRRFTSW-UHFFFAOYSA-N	171.156	-1.266	30	10	AAEE	
Nc1ncc(C(=O)NO)c(O)n1	238677391	IOXLFJCIWZNSKU-UHFFFAOYSA-N	170.128	-1.117	30	10	AAEE	
CN1CC(=O)Nn2c(C#N)nnc21	259601208	FHVVTHVJXYBXTK-UHFFFAOYSA-N	178.155	-1.330	30	10	AAEE	
C#CCO[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	306418755	UNCXYCDSAKLXSI-ULAWRXDQSA-N	188.179	-1.925	30	10	AAEE	
CO[C@@H]1O[C@@H](C=O)CO[C@H]1O	307671748	VAOKWEFDAUGQBU-KVQBGUIXSA-N	162.141	-1.108	30	10	AAEE	
C=C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	307987929	UMUQPWGRCGSHKW-JRTVQGFMSA-N	178.184	-2.392	30	10	AAEE	
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CN1NC#C/C1=C1/N=C(CCN)NO1	885614900	NWLVYJGDICCYBW-SOFGYWHQSA-N	193.210	-1.152	30	10	AAEE	
CN1C#C[C-]([C@@H](NN)[C@H]2CCCO2)N1	885815356	GBEDYRXNTFWKIH-RKDXNWHRSA-N	195.246	-1.060	30	10	AAEE	
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C[C@@H]1CNC(=NCC[C@@H](O)CO)N1	1882384975	RXZRBSIVWYZCPU-RNFRBKRXSA-N	187.243	-1.333	30	10	AAEE	
OCC#CCN=c1[nH]nc(CO)s1	1882481562	UYUKJGJPUBNQJL-UHFFFAOYSA-N	199.235	-1.140	30	10	AAEE	
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C#C[C@@]1(O)CCN(C[C@@H](CN)CO)C1	1887260455	SFUAHBLIPBSYRQ-NXEZZACHSA-N	198.266	-1.376	30	10	AAEE	
C#CC#CCN=c1[nH]c(=N)n(C)[nH]1	1892898856	VJYIDKSIJDFHRD-UHFFFAOYSA-N	175.195	-1.302	30	10	AAEE	
C#C[C@H](CO)N[C@@]1(C(=O)O)CCOC1	1893069717	CFIOLVXQJXXNSD-APPZFPTMSA-N	199.206	-1.186	30	10	AAEE	
CN=C(NC)N(C)[C@H]1COC[C@H]1O	1921786803	DCLDBIBPKQEBEE-NKWVEPMBSA-N	187.243	-1.117	30	10	AAEE	
C[C@](O)(CN)CN1CCO[C@H](C#N)C1	1930181354	OJYVMUKKOYSMPP-BDAKNGLRSA-N	199.254	-1.080	30	10	AAEE	
C#C[C@H]1CCN1C[C@H](N)C(N)=O	1931379113	PDDSOQLVVQTXAV-BQBZGAKWSA-N	167.212	-1.494	30	10	AAEE	
CC1(CN)CN(CC(=O)NCC#N)C1	1932023568	BINPEAXMRLXXEJ-UHFFFAOYSA-N	196.254	-1.093	30	10	AAEE	
CCn1nncc1CNC(=NC)NN	1934944585	LBSKINBUYJSRNY-UHFFFAOYSA-N	197.246	-1.163	30	10	AAEE	
CO[C@H](C#N)[C@H](N)CO	1952462249	QSKPOFIXYKWUFX-RFZPGFLSSA-N	130.147	-1.155	30	10	AAEE	
C=C(CO)CN1CCNNCC1	1953574090	RPJJJKMURDDRCS-UHFFFAOYSA-N	171.244	-1.055	30	10	AAEE	
C[C@@H](N)CNC(=O)C(=O)NCC#N	1954222870	FOHBQFRFWJQVQN-RXMQYKEDSA-N	184.199	-1.910	30	10	AAEE	
O=C1NC(=N[C@@H]2[C@H]3COC[C@H]32)NC1=O	1957282777	YGLJBQXAZWGOEL-SCDXWVJYSA-N	195.178	-1.767	30	10	AAEE	
COCC#CC(=O)[C@H](O)[C@@H]1CCN1	2209260206	DPVRBNSEOXUPNH-IONNQARKSA-N	183.207	-1.072	30	10	AAEE	
C#CC1(NC(=O)[C@H](O)CN)CC1	2241866971	AECJWMMCLGMGJN-ZCFIWIBFSA-N	168.196	-1.412	30	10	AAEE	
CN(CC(N)=O)C(=O)C(=O)NCC#N	37269132	RMSVARYEYSKSFC-UHFFFAOYSA-N	198.182	-2.430	30	10	AAEE	
C[C@H](CNCCC(N)=O)/C(N)=N/O	70605598	MXXROANPKWRASI-RXMQYKEDSA-N	188.231	-1.166	30	10	AAEE	
C#CCN1CC(=O)NC(=O)[C@@H]1C	85087957	CZCKJCRKEGYLNN-LURJTMIESA-N	166.180	-1.034	30	10	AAEE	
CN(C)CC/N=C(\N)N=C(N)N	215547476	FRKUBVFHXQNTMQ-UHFFFAOYSA-N	172.236	-1.864	30	10	AAEE	
O=C[C@@H](O)C(=O)CCO	224625635	VLANIYKAIBIISW-RXMQYKEDSA-N	132.115	-1.502	30	10	AAEE	
CC#CC(=O)N[C@H](CO)C(=O)O	232633260	XTUILAJGGZEMJI-RXMQYKEDSA-N	171.152	-1.429	30	10	AAEE	
Cn1ccc(/C(N)=N/N)cc1=O	236075412	QEXGTIPWFOFSKC-UHFFFAOYSA-N	166.184	-1.036	30	10	AAEE	
N#CCNC(=O)C(=O)NCCCCO	236491195	GSLCQARCEGLONA-UHFFFAOYSA-N	199.210	-1.485	30	10	AAEE	
CO[C@@H]([C@@H](C)O)[C@@H](O)C=O	238389407	AHWFNIPVIMEQPF-SRQIZXRXSA-N	148.158	-1.058	30	10	AAEE	
O=C[C@H]1OC(=O)N[C@@H]1CO	238724068	FIJIGAXGYZLGNE-QWWZWVQMSA-N	145.114	-1.345	30	10	AAEE	
O=CC[C@H]1CS(=O)(=O)C[C@@H]1O	259890097	ZAPCOONPVJXAAU-WDSKDSINSA-N	178.209	-1.019	30	10	AAEE	
C#CC[C@H](N)C(=O)N[C@@H]1COC[C@@H]1O	306281395	WOROBLJALUFCKY-RNJXMRFFSA-N	198.222	-1.787	30	10	AAEE	
C#CCNC(=S)NCC(N)=O	306686139	FQDXZBKRODSLIK-UHFFFAOYSA-N	171.225	-1.431	30	10	AAEE	
CS(=O)(=O)NN=C1COC1	307199151	ZHWANYHRTKFFKY-UHFFFAOYSA-N	164.186	-1.078	30	10	AAEE	
NC(=O)[C@@H]1CC[C@H](C(=O)NO)O1	307515164	DPWIOHDKDQJYTR-IUYQGCFVSA-N	174.156	-1.475	30	10	AAEE	
O=C(/C=C/[C@H](O)CO)C(O)O	307653548	LKXBWBOPDHWWJP-QPHDTYRISA-N	162.141	-2.224	30	10	AAEE	
CON=CC[C@H](O)[C@@H](O)CO	307925029	PKXXVMRLQIQRTI-WDSKDSINSA-N	163.173	-1.277	30	10	AAEE	
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=NN	307941900	PFLWIKNSIJUAMW-KCDKBNATSA-N	178.188	-2.606	30	10	AAEE	
C#CCONC(=O)C(=O)NCC#N	308480288	MYUKKRSGKHCQAI-UHFFFAOYSA-N	181.151	-1.693	30	10	AAEE	
COC(=O)/C=N/N=C(N)C(=O)OC	386193196	CIEPSHGZBCUASN-FPYGCLRLSA-N	187.155	-1.325	30	10	AAEE	
CCOCC(=O)N[C@@H](C#N)C(N)=O	393548901	SHJHSUWSWNWGGR-YFKPBYRVSA-N	185.183	-1.483	30	10	AAEE	
C[C@H](N)C1=N/C(=C2/C#CON2)NO1	642847126	XZOPMOWHHWLSGS-RTNQAQHFSA-N	180.167	-1.068	30	10	AAEE	
COC(=O)[C@H](CN)NCC#CCO	717479536	YYGXJYLPCSIYGH-ZETCQYMHSA-N	186.211	-1.928	30	10	AAEE	
N[C@@]1(C(=O)NCC#CCO)CCOC1	717565045	SNBDNXKRIWXAGK-VIFPVBQESA-N	198.222	-1.784	30	10	AAEE	
C#C[C@H](CO)n1c(O)nnc1O	718176039	MFFBCHBVVBUVBX-SCSAIBSYSA-N	169.140	-1.144	30	10	AAEE	
C#C[C@H](CO)NCCN1CCOCC1	718176680	CVQKLVAJUDICEK-SNVBAGLBSA-N	198.266	-1.098	30	10	AAEE	
C[C-]1N=C([C@H](O)[C@H](N)CO)C#CN1	885428040	DYGVZMXAGBDCCC-HTRCEHHLSA-N	182.203	-1.819	30	10	AAEE	
C#C[C@H]1COCCN1C[C@H](O)CO	930705984	ZMENVSLASRGLLP-IUCAKERBSA-N	185.223	-1.326	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@H](C)CO	1880289859	VFZCNTNSOQCNLJ-RITPCOANSA-N	158.201	-1.003	30	10	AAEE	
C#C[C@H](CO)N[C@H]1CN[C@H]1C	1880292939	KRSKFVMAALLRHB-RNJXMRFFSA-N	154.213	-1.070	30	10	AAEE	
N#CCCN1CC2(C1)OC[C@H](O)[C@@H]2O	1886165666	AXDRJSJFUDEYPV-YUMQZZPRSA-N	198.222	-1.294	30	10	AAEE	
NN=c1cc(NCC#CCO)cn[nH]1	1887151139	BJXWTYGYLWWHET-UHFFFAOYSA-N	193.210	-1.408	30	10	AAEE	
N#CC1CN(C2(C(=O)O)CNC2)C1	1893005280	DACCNAOOIYZBCB-UHFFFAOYSA-N	181.195	-1.132	30	10	AAEE	
OCC#CCN1CC[C@H](O)C[C@@H]1CO	1899577317	HELFCSMBLVNRFD-ZJUUUORDSA-N	199.250	-1.200	30	10	AAEE	
CC#CCNC(=O)[C@@H]1NC[C@H](O)[C@@H]1O	1900292302	UJZOOZNTLCRJPU-RNJXMRFFSA-N	198.222	-2.181	30	10	AAEE	
C=C1COC[C@H]1N=c1nn[nH]n1C	1918860021	JRKIUZDDBBSGDL-ZCFIWIBFSA-N	181.199	-1.001	30	10	AAEE	
C=C[C@@H](CO)NC(=O)[C@@H](N)CO	1931764616	IHRXIKCLZUPDSX-WDSKDSINSA-N	174.200	-2.031	30	10	AAEE	
C#C[C@H](CO)NC(=O)CNO	1953289922	DAOXAKKMCXHVCU-RXMQYKEDSA-N	158.157	-1.925	30	10	AAEE	
OCCN1CCN(C[C@H]2CO2)CC1	1954820385	HBJNOPXVVZSZLK-VIFPVBQESA-N	186.255	-1.005	30	10	AAEE	
C#CCOCC(=O)N[C@H](C#C)CO	1963834252	AERRSVSBIOYWPJ-MRVPVSSYSA-N	181.191	-1.254	30	10	AAEE	
COCC#C[C@H](O)CN1CCNCC1	2209744975	SCNVMPSLAXSFPF-JTQLQIEISA-N	198.266	-1.098	30	10	AAEE	
CC(=O)NC1=C[C@H](O)[C@H](O)CC1=O	13351137	IXJGDLQDYQZOBH-JGVFFNPUSA-N	185.179	-1.299	30	10	AAEE	
C[C@H](O)[C@@H](O)C[C@H](O)C=O	13508225	GNTQICZXQYZQNE-ZLUOBGJFSA-N	148.158	-1.322	30	10	AAEE	in-vitro
CC(=O)NCCN[C@H](C)/C(N)=N/O	70605595	BHQZVDXWVTUJKK-RXMQYKEDSA-N	188.231	-1.153	30	10	AAEE	
N/N=C(/N)N1CCN2CCC[C@H]2C1	86932841	JAGOXBIJSYJUEN-ZETCQYMHSA-N	183.259	-1.045	30	10	AAEE	
CC[C@H](N)N=C(N)N	116966898	VNZJTKILKQQYQV-GSVOUGTGSA-N	116.168	-1.045	30	10	AAEE	
C[C@@H]1CN(C(=N)N=C(N)N)CCO1	215531010	OVEIMTONFTWOGO-RXMQYKEDSA-N	185.231	-1.085	30	10	AAEE	
CC#CC(=O)N1CCNC[C@H]1C(=O)O	232593866	DTWIHYKLQCGBTP-ZETCQYMHSA-N	196.206	-1.105	30	10	AAEE	
CCOC(=O)[C@H](N)CON=C(N)N	238253869	BDRCMDOOJCYAOU-SCSAIBSYSA-N	190.203	-1.918	30	10	AAEE	
OC[C@H](O)[C@H](O)[C@@H](O)C=NO	263604209	OKDOWAAKOUUJPX-VAYJURFESA-N	165.145	-2.479	30	10	AAEE	
C[C@H](C#N)C(=O)N1C[C@@H](O)[C@H](O)C1	300058958	JHIIABIJGQPJPQ-FSDSQADBSA-N	184.195	-1.290	30	10	AAEE	
O=[S@]1OC[C@@H]2OC[C@H](O)[C@H]2O1	306334233	FXVVITKPJXVMEF-JIXQPGOMSA-N	180.181	-1.260	30	10	AAEE	
O=[S@]1O[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O1	306384428	QRHCPSBZWHXUBW-QEUALALYSA-N	196.180	-1.941	30	10	AAEE	
O=C1C=C[C@H](O)[C@@H](O)[C@H]1O	306460165	UDGPTYYVDNKAPG-LFRDXLMFSA-N	144.126	-1.792	30	10	AAEE	
C/N=C(/NC)NC[C@H](O)C(N)=O	306812863	BDQVKAUYQIIXNU-BYPYZUCNSA-N	174.204	-2.373	30	10	AAEE	
O=CCC[C@@H]1NC[C@H](O)[C@H](O)[C@H]1O	307228709	JIXYANCSXBWFIF-XAMCCFCMSA-N	189.211	-1.980	30	10	AAEE	
CC/N=C(/NN)N[C@H](CC)C(N)=O	379239944	WCEOEUONBHGERF-RXMQYKEDSA-N	187.247	-1.321	30	10	AAEE	
NN=C[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)CO	379339598	SNUXGKIHLBLRSZ-KVTDHHQDSA-N	193.203	-3.667	30	10	AAEE	
C=CCN(CCO)C[C@@H](N)C(N)=O	382535166	OANLXPFMAKAWSW-SSDOTTSWSA-N	187.243	-1.721	30	10	AAEE	
CCOC1=C(N)C#C[C-](C(N)=O)N1	642835771	OKRWFVXVEPVVCK-UHFFFAOYSA-N	180.187	-1.225	30	10	AAEE	
CC[N+]1=C=C([C@H](C#N)NC)NN1	642871944	OEPJDMXUILVYRA-LURJTMIESA-N	166.208	-1.293	30	10	AAEE	
NCC#CC(=O)N1CCC(O)CC1	717431713	CLSQFOMCMPLTCT-UHFFFAOYSA-N	182.223	-1.068	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H](ON)C1CC1	718197500	GXZSWLWTKOENMW-HTQZYQBOSA-N	198.222	-1.234	30	10	AAEE	
OC1CNC(=NC[C@H]2C[C@H](O)C2)NC1	720905634	XYIKBMUUEOGBJM-LJGSYFOKSA-N	199.254	-1.333	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H](C)CC(N)=O	854775262	HMGMOJICLAOQAM-NKWVEPMBSA-N	198.222	-1.392	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H](O)C=C	854777168	XDJFSOXIFHZZGF-BQBZGAKWSA-N	169.180	-1.356	30	10	AAEE	
NC(=O)C[N+]1=C=C(C2CC2)NN1	885280480	NLMRLASTWXQIRH-UHFFFAOYSA-O	167.192	-1.529	30	10	AAEE	
C1#CC2=NNNN2N=C1N1CCCN1	885573239	ZFNGFAAGCASGBV-UHFFFAOYSA-N	191.198	-1.835	30	10	AAEE	
C[C@H](CN)N(C)C(=O)[C-]1C#CNN1C	885817254	QGRARWCGWXRDTL-SSDOTTSWSA-N	195.246	-1.265	30	10	AAEE	
C[C@H](N)CN(C)C(=O)[C-]1C#CN(C)N1	885819707	WAMLZBIBASZXMX-ZETCQYMHSA-N	195.246	-1.265	30	10	AAEE	
N#C[C@@H]1CNN2[C@@H](N)CC(=O)N[C@@H]12	953073200	QAHMBWBBHGLHRF-WYDQCIBASA-N	181.199	-1.923	30	10	AAEE	
C#C[C@@H]1COCCN1C(=O)CC(N)=O	1642430437	NKGDFKQFGYGMSR-SSDOTTSWSA-N	196.206	-1.278	30	10	AAEE	
C=C[C@@H](C)NC(=O)[C@@H](O)CN	1880160624	LHCVXIGXZVYIFX-RITPCOANSA-N	158.201	-1.003	30	10	AAEE	
CCn1nnc([C@H](O)C=O)n1	1880465325	TZTGNIINJZRJCK-SCSAIBSYSA-N	156.145	-1.075	30	10	AAEE	
C#C[C@H](CO)Nc1cnnc(=N)[nH]1	1882597301	MHGLSJMHIZCDHY-RXMQYKEDSA-N	179.183	-1.310	30	10	AAEE	
CC#CC(=O)N1C[C@@H](O)C[C@@H]1CN	1882774938	FITZWQYXOBSEMR-SFYZADRCSA-N	182.223	-1.070	30	10	AAEE	
C=C[C@@H](N)C(=O)NCCc1nc[nH]n1	1886053594	UMHXIQRIPAGVKX-ZCFIWIBFSA-N	195.226	-1.023	30	10	AAEE	
C=C[C@@H](O)CN[C@@H]1CC(=O)N(C)C1=O	1891342502	RCRJOLRSWVTFDG-RNFRBKRXSA-N	198.222	-1.120	30	10	AAEE	
O=C(O)[C@@]1(NCC#CCO)CCOC1	1892964404	BVHSRQCECAWKGX-SECBINFHSA-N	199.206	-1.185	30	10	AAEE	
C#CCN1CC[C@](O)(C(=O)O)[C@H](O)C1	1893820989	ZDDWAPPUMBAJEI-VXNVDRBHSA-N	199.206	-1.498	30	10	AAEE	
C#C[C@@H](C)NC(=O)[C@@H]1NC[C@H](O)[C@@H]1O	1900288666	CUIPSZYAMFZGOZ-CWKFCGSDSA-N	198.222	-2.182	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@]1(C)CCN1	1912921507	QZIFUUWEDZKOHK-IONNQARKSA-N	182.223	-1.151	30	10	AAEE	
COC(=O)[C@H](N)CC(=O)NCCC#N	1913584486	OUFDXSKNRASGTO-ZCFIWIBFSA-N	199.210	-1.093	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@@]2(C)CCN2)C1	1917139627	BJKOEJQZDUHITK-SECBINFHSA-N	194.234	-1.055	30	10	AAEE	
C#CC(=O)[C@@]1(O)CCNC1	1929166199	VDOYEWBSVVQSJN-SSDOTTSWSA-N	139.154	-1.087	30	10	AAEE	
N#C[C@]1(NCCO)COC[C@@H]1N	1930132209	WAGORVKQDYPGIP-BQBZGAKWSA-N	171.200	-1.812	30	10	AAEE	
CN(C)[C@H]1CN(CC#CCO)C[C@@H]1O	1934393865	QOGSVPIOGUSCDO-UWVGGRQHSA-N	198.266	-1.411	30	10	AAEE	
C=C1CN(C[C@]2(O)CNC[C@@H]2O)C1	1935263830	FWRSLKNKJWYXHZ-DTWKUNHWSA-N	184.239	-1.447	30	10	AAEE	
C#CC(=O)N[C@H]1CNCC[C@@H]1CO	1954100689	QNTQPACSKBDZSO-SFYZADRCSA-N	182.223	-1.294	30	10	AAEE	
C#CC(=O)N[C@@H]1CCO[C@@H]1C(N)=O	1954185574	GTHMBGQOILBAJT-VDTYLAMSSA-N	182.179	-1.621	30	10	AAEE	
N#C[C@@]1(NCCO)CCNC(=O)C1	1954483292	CLFYSHSYJIMRAR-MRVPVSSYSA-N	183.211	-1.259	30	10	AAEE	
CN1CCN(C(=O)C#CCN)[C@@H]2C[C@@H]21	1956632993	ALNSXIDBBIWAIU-DTWKUNHWSA-N	193.250	-1.137	30	10	AAEE	
COCC#CC(=O)[C@H](O)[C@H](C)N	2209048814	NDMFUOZNLYSUKH-POYBYMJQSA-N	171.196	-1.087	30	10	AAEE	
C=CC[S@](=O)CC(=O)NCCN	2241447872	GTDGQBVQWVATBX-LBPRGKRZSA-N	190.268	-1.004	30	10	AAEE	
C#CC(CO)(CO)N[C@H]1CCN(C)C1	2242286878	KBZNVOAWMWVSGT-VIFPVBQESA-N	198.266	-1.363	30	10	AAEE	
O=C1C=CC(=O)[C@@]2(CO)O[C@H]12	1559091	FFOJSSDGFHKQPY-RNFRBKRXSA-N	154.121	-1.176	30	10	AAEE	
N#C[C@]1(F)C(=O)N(F)C(=O)N[C@H]1O	39332009	BRCRVHATMNEMGU-JLAZNSOCSA-N	191.093	-1.027	30	10	AAEE	
COC[C@H](O)CNC/C(N)=N/O	70609035	DLAMWYJGHCRTIS-RXMQYKEDSA-N	177.204	-1.670	30	10	AAEE	
C#CCNC(=O)[C@@H](C)N1CC(N)C1	83636512	WQAAULJCKBABLE-SSDOTTSWSA-N	181.239	-1.233	30	10	AAEE	
O=C(O)CC1=NO[S@](=O)N1	84248605	YNGVSXMRIIARDA-SNVBAGLBSA-N	164.142	-1.027	30	10	AAEE	
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C#CCNC(=O)CO[C@@H]1CNOC1	722480784	VAPSDRFKDNFXBP-SSDOTTSWSA-N	184.195	-1.344	30	10	AAEE	
CC#CCNC(=O)c1nnn(C)n1	879332598	XQNXXPQLYRRLKK-UHFFFAOYSA-N	179.183	-1.037	30	10	AAEE	
CN1C#CN[C-]1C[C@H](N)[C]1NC#CN1	885204433	AZGXDWDWPNFFNA-ZETCQYMHSA-N	189.222	-1.753	30	10	AAEE	
CN[C@H](C)C1=C=NC(=C2NC#CN2)N1	885205453	BECDHSJTDGHMMU-ZCFIWIBFSA-N	189.222	-1.011	30	10	AAEE	
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C[C@@H](O)C1=N/C(=C2\C#CNN2C)ON1	885668838	FYFCRPJTHMFKSH-JVMJCINISA-N	194.194	-1.120	30	10	AAEE	
CN1C#CN[C-]1[C@@H]1CNC[C@H]1C(N)=O	885687458	KTVCQKCTGSBETD-RNFRBKRXSA-N	193.230	-1.750	30	10	AAEE	
O=C1NNCN1CC#CCO	953117004	PMMHXJSFVVSUDE-UHFFFAOYSA-N	155.157	-1.531	30	10	AAEE	
C#CCN(CC#C)C(=O)C(N)=O	1335991804	WNFFWTCBRRQMAM-UHFFFAOYSA-N	164.164	-1.433	30	10	AAEE	
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COC(=O)CCNC(=O)[C@H](O)C=O	1866091372	BZVKYYRWXHCICF-RXMQYKEDSA-N	189.167	-1.775	30	10	AAEE	
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N#CCN1CCNC[C@@H]1CC(N)=O	1892119272	GLPALDCFQOARFP-ZETCQYMHSA-N	182.227	-1.341	30	10	AAEE	
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CN(N)S(=O)(=O)N1CC(C#N)C1	1953613684	WTADETAGRGWHIH-UHFFFAOYSA-N	190.228	-1.508	30	10	AAEE	
CC#CC(=O)N1C[C@H]2C[C@H]1[C@H](O)[C@H]2O	1955549023	LRWCLRXTJUKDJP-KKHAAJSZSA-N	195.218	-1.038	30	10	AAEE	
O=C[C@@]12CNCC(=O)N1CCOC2	2081005801	ZYQDYBCSUMUWLI-MRVPVSSYSA-N	184.195	-1.614	30	10	AAEE	
COCC#C[C@H](Cn1nccn1)NN	2209735247	PHYNFGQAKXDMDT-MRVPVSSYSA-N	195.226	-1.240	30	10	AAEE	
N[C@H]1CN(CCC#CCO)C1=O	2297009640	WTNVWYQPJZDDKT-ZETCQYMHSA-N	168.196	-1.458	30	10	AAEE	
NNC(=NCC(=O)O)NN	3946896	ISDMMAMTIMFUKA-UHFFFAOYSA-N	147.138	-2.646	30	10	AAEE	
C#CCNC(=O)[C@H](C)NCC(=O)NC	37208174	GVFGIIAIBOIGBU-ZETCQYMHSA-N	197.238	-1.540	30	10	AAEE	
C[C@H](O)C[C@H](O)[C@H](O)C=O	139990160	NGEVRUUFNAKXBP-HCWXCVPCSA-N	148.158	-1.322	30	10	AAEE	
C=CCN(CC(=O)O)S(N)(=O)=O	167448291	SHHKNZKGTZLUET-UHFFFAOYSA-N	194.212	-1.238	30	10	AAEE	
C#C[C@@H](NN)[C@H]1CCS(=O)(=O)C1	229719289	RZPWRMUFDNFNKY-NKWVEPMBSA-N	188.252	-1.114	30	10	AAEE	
C=C1N(C)C(=O)N[C@]1(O)C(=O)O	238321801	LQDNMYCGAIOILA-ZCFIWIBFSA-N	172.140	-1.072	30	10	AAEE	
N#C[C@@H]1C(=O)Cc2nnnn2C1=O	238652800	LKWCYEFVSXMVKY-GSVOUGTGSA-N	177.123	-1.422	30	10	AAEE	
N#C[C@@H]1CNC(=O)[C@@H]1C(N)=O	260650784	UXWFZRRWKNHJNR-DMTCNVIQSA-N	153.141	-1.643	30	10	AAEE	
NC[C@H](S)C(N)=O	307178802	JTUSJDFBEWMNPM-REOHCLBHSA-N	120.177	-1.271	30	10	AAEE	
CC#CC(=O)NC1(CN)COC1	575463401	XNGIAIZMDLKXFP-UHFFFAOYSA-N	168.196	-1.146	30	10	AAEE	
CN1C#C[C-]([C@H](N)CO)N1	642811198	JLMOIOYZCOKLEV-RXMQYKEDSA-N	140.166	-1.751	30	10	AAEE	
C[C@@H](O)CN(C)C(=O)C#CCN	717448926	NTRZYSORFSHYPL-SSDOTTSWSA-N	170.212	-1.212	30	10	AAEE	
NCC#CC(=O)Nc1nnns1	717456563	FSNSGUOACOOYNF-UHFFFAOYSA-N	183.196	-1.166	30	10	AAEE	
O=C(NCC#CCO)c1nn[nH]n1	717517562	HGEQVAQSCFUXBN-UHFFFAOYSA-N	181.155	-2.075	30	10	AAEE	
C#CC[C@H](CO)N=c1nn[nH]n1C	717776776	OXOFHCOTBHDALS-ZCFIWIBFSA-N	181.199	-1.572	30	10	AAEE	
Nc1ncn(CC#CCO)n1	718133883	MJYFYWCVRZTEPO-UHFFFAOYSA-N	152.157	-1.144	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H](C)NC(C)=O	718175861	MAOOVFUSBXWINA-SVRRBLITSA-N	198.222	-1.379	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H]1OCC[C@@H]1N	718189369	HYCADKDWVNTKFB-GJMOJQLCSA-N	198.222	-1.787	30	10	AAEE	
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CN1C#CN[C-]1N1CCOC[C@@H]1CN	885815324	DYFIWLDRPFSAQI-QMMMGPOBSA-N	195.246	-1.454	30	10	AAEE	
C=CCCNC(=O)[C@@H](O)CN	1880159157	BVYBGAPRFRMHQU-LURJTMIESA-N	158.201	-1.002	30	10	AAEE	
C=C(CO)CN1C[C@H](O)C[C@H]1CN	1882312787	BWMBRTDVXKGXLE-DTWKUNHWSA-N	186.255	-1.071	30	10	AAEE	
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CC#CCN(C)C[C@@H]1NC[C@H](O)[C@@H]1O	1900224843	UBMDJIBSWUFOHT-LPEHRKFASA-N	198.266	-1.365	30	10	AAEE	
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OC[C@@]1(O)CCN(C[C@H]2CO2)C1	1953617836	LVYGLTWDXBBTRJ-JGVFFNPUSA-N	173.212	-1.186	30	10	AAEE	
O=C1NC(=NC2COC2)NC1=O	1953647362	IUHSWTVLPPUYLC-UHFFFAOYSA-N	169.140	-2.013	30	10	AAEE	
C#CC1(F)CN([C@H]2CNC[C@H]2O)C1	1954084607	LCGGMMCPKSVDTH-JGVFFNPUSA-N	184.214	-1.024	30	10	AAEE	
C#CCC[C@@H](N)C(=O)N[C@H](C#C)CO	1955349402	FKVTTYISOKGMPL-RKDXNWHRSA-N	194.234	-1.163	30	10	AAEE	
C#CCOC[C@]1(O)CNCCOC1	2241624914	UXFPYEHMAOGDON-SECBINFHSA-N	185.223	-1.013	30	10	AAEE	
CN(/N=C/C(=O)O)C(=N)N	28244770	QXJRHQKLSALWGK-FARCUNLSSA-N	144.134	-1.118	30	10	AAEE	
Cn1cnnc1CCN/C(N)=N/O	70961400	YNNAVPCZARDHED-UHFFFAOYSA-N	184.203	-1.349	30	10	AAEE	
C[C@H](N/C(N)=N/N)C(N)=O	82955493	QTBAOPRQOSJFJK-REOHCLBHSA-N	145.166	-2.362	30	10	AAEE	
CNC(=O)C[C@@H](C#N)N1CCNCC1	85624339	RTZIMDOGHWIEHW-QMMMGPOBSA-N	196.254	-1.080	30	10	AAEE	
O=C1C=CNC(=O)C1=O	104599494	SIENIKPAFZTPPK-UHFFFAOYSA-N	125.083	-1.232	30	10	AAEE	
C#CC[C@H](N)C(=O)N[C@H](C)C(=O)NC	128571562	BQEYAWZCMRYZFJ-RQJHMYQMSA-N	197.238	-1.412	30	10	AAEE	
C#C[C@H](CC)NC[C@@H](O)C(N)=O	228681874	SZWVHESDNUVWJZ-RNFRBKRXSA-N	170.212	-1.166	30	10	AAEE	
C=CCNC[C@H](N)C(N)=O	232423842	LZANIBSLJYRYNR-YFKPBYRVSA-N	143.190	-1.425	30	10	AAEE	
O[C@H]1CN(CCS)C[C@@H]1O	236574399	UHXRAIQRKSJYRV-WDSKDSINSA-N	163.242	-1.046	30	10	AAEE	
CCOC(=O)C#CC(=O)NCCN	238282377	NPMCSWUGBVTFMW-UHFFFAOYSA-N	184.195	-1.372	30	10	AAEE	
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O=C(NO)[C@@H]1NCCNC1=O	307309501	FMEYQZOVBDUQRI-GSVOUGTGSA-N	159.145	-2.420	30	10	AAEE	
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C=CC[C@@H](CO)NS(=O)(=O)NC	308174160	YGSFTNUPUBXRTE-LURJTMIESA-N	194.256	-1.023	30	10	AAEE	
C=CC[C@@](O)(CO)[C@@H](O)CO	378949883	OZBLGGGGTAGPIU-NKWVEPMBSA-N	162.185	-1.361	30	10	AAEE	
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C#CC[C@H](CO)NCC(=N)NO	717769122	CHOWONXZJNDENF-ZCFIWIBFSA-N	171.200	-1.084	30	10	AAEE	
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CC[C@@H](C(N)=O)N1NC(=N)C#C[C-]1O	885803120	NUPQIXLEESGRHG-YFKPBYRVSA-N	195.202	-1.087	30	10	AAEE	
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C#CCOCCOC(=O)[C@H](O)CN	1881790493	LQZWUDDGJSLASJ-SSDOTTSWSA-N	187.195	-1.501	30	10	AAEE	
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CC#CCNC(=O)[C@@H](N)[C@H](C)O	1953766535	ODIQMBHPHUAPDE-BQBZGAKWSA-N	170.212	-1.166	30	10	AAEE	
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N#CC12CNCC1(C(N)=O)CNC2	260486033	KTAPZDBDPRIVFR-UHFFFAOYSA-N	180.211	-1.826	30	10	AAEE	
CC[C@@H]1NC(=O)[C@H]([N+](=O)[O-])[C@H](O)N1	306472109	BPRPETCJPRGMSN-LMVFSUKVSA-N	189.171	-1.594	30	10	AAEE	
C[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1C=O	306708551	SRXJWXKUXNEJPO-NTZPWTIWSA-N	190.195	-2.105	30	10	AAEE	
C[C@@H](N/C(N)=N/N)c1nc(=O)[nH][nH]1	307019269	RYEGZSOEFXHYKF-UWTATZPHSA-N	185.191	-2.063	30	10	AAEE	
Cn1[nH]c(CN/C(N)=N/N)cc1=O	307362378	IPUFIZOHGIQPIQ-UHFFFAOYSA-N	184.203	-2.009	30	10	AAEE	
C#CC(=O)N[C@@H]1CCNC1=O	575526190	QMSSOFKRJKFPQU-RXMQYKEDSA-N	152.153	-1.376	30	10	AAEE	
N#CCCNC(=O)C#CCN	717433501	VOVLCJURDNXACL-UHFFFAOYSA-N	151.169	-1.022	30	10	AAEE	
NCC#CC(=O)N1CC2(COC2)C1	717437408	MXXSOIRLMXPASZ-UHFFFAOYSA-N	180.207	-1.193	30	10	AAEE	
N[C@H](CNCC#CCO)C(=O)O	717475894	GKDFFHFFCKOMDI-ZCFIWIBFSA-N	172.184	-2.016	30	10	AAEE	
C#CC(=O)N1CC(CO)(CO)C1	721024681	HWFOPPVUTCYQFS-UHFFFAOYSA-N	169.180	-1.567	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H]1C[C@@H](O)C1	823316304	VRLQLDSPPGCSEM-BIIVOSGPSA-N	183.207	-1.132	30	10	AAEE	
C[C@@H](N)C1=C=[N+](C[C]2NC#CN2)NN1	885206652	QPOIKNDUNWUINF-ZCFIWIBFSA-N	192.226	-2.477	30	10	AAEE	
C#CC[C@H](NN)[C-]1C#CN(C)N1	885274156	HWNDREFKBKGQKF-ZETCQYMHSA-N	163.204	-1.216	30	10	AAEE	
C#CC[C@@H](N)C(=O)[C-]1C#CN(C)N1	885354362	AZKRAEHTNROWEE-SSDOTTSWSA-N	176.199	-1.151	30	10	AAEE	
C[C-]1NC#CN1C1=C(CN)C#CNN1	885541530	LTQAOUKFIJBQAP-UHFFFAOYSA-N	188.214	-1.442	30	10	AAEE	
C#C[C@@]1(O)CCN(C2=C=NNN2C)C1	885593601	BLBISHVTCTUJLJ-SECBINFHSA-N	192.222	-1.068	30	10	AAEE	
C[C@H](N[C@@H]1CCNC1=O)[C-]1C#CON1	885758785	GBCSQIIXHZSTEX-POYBYMJQSA-N	194.214	-1.119	30	10	AAEE	
CC(C)(O)[C@@H](N)C(=O)NO	1880064656	NOLJDSVBLLKDTD-VKHMYHEASA-N	148.162	-1.410	30	10	AAEE	
C=C[C@@H](N)C(=O)NCc1cnn[nH]1	1882533734	CVHAYAMSZXKTPK-ZCFIWIBFSA-N	181.199	-1.066	30	10	AAEE	
CC#CCNC(=O)C1(N)CC(O)C1	1883254726	AWBOWHJOWXJGCH-UHFFFAOYSA-N	182.223	-1.022	30	10	AAEE	
N#CC[C@H](O)CN1CCNCC1=O	1884118568	QBQFRZPTAPQKPC-ZETCQYMHSA-N	183.211	-1.307	30	10	AAEE	
C#CCOCC(=O)NN1CCNCC1	1887043455	NQTLVAFSGHZSFC-UHFFFAOYSA-N	197.238	-1.427	30	10	AAEE	
C#CCNC(=O)CN[C@@H](C=C)C(=O)O	1887687376	NNXYYKTTWORCBW-ZETCQYMHSA-N	196.206	-1.035	30	10	AAEE	
C#CCNC(=O)C[C@@H](N)C(=O)O	1913579829	WPGBNLVUKJAJLD-RXMQYKEDSA-N	170.168	-1.462	30	10	AAEE	
CNC(=O)C#Cc1cnn(C)n1	1923865510	FCXBWKKAOPPDKQ-UHFFFAOYSA-N	164.168	-1.087	30	10	AAEE	
C[C@H](C#N)C(=O)N[C@@H]1CN(C)C[C@H]1O	1928780456	JQEMJEWWRMRWCE-BWZBUEFSSA-N	197.238	-1.063	30	10	AAEE	
CN[C@]1(C#N)COC[C@H]1N	1930130431	JIGCVUQSAXCWPN-PHDIDXHHSA-N	141.174	-1.174	30	10	AAEE	
C#CCNC(=O)c1c(CN)nnn1C	1930451863	JOPFRYOVFVKJRE-UHFFFAOYSA-N	193.210	-1.363	30	10	AAEE	
N[C@H]1C[C@@H](N=C2NC(=O)C(=O)N2)C1	1931340537	NGWXILIEFUCMGR-ZXZARUISSA-N	182.183	-1.922	30	10	AAEE	
N/N=C(/N)NC1CCOCC1	82955501	AFJPQGLANSIOGK-UHFFFAOYSA-N	158.205	-1.057	30	10	AAEE	
C[C@@H](CO)CNCC(=O)NCC#N	83386330	DWEVREXASJWELE-SSDOTTSWSA-N	185.227	-1.156	30	10	AAEE	
C#CCNC(=O)C(=O)OC	156804031	ISEURNCKTHCKJP-UHFFFAOYSA-N	141.126	-1.091	30	10	AAEE	
C#C[C@H](CS(C)(=O)=O)NN	158135152	LZGFJLXVWKEERC-RXMQYKEDSA-N	162.214	-1.504	30	10	AAEE	
O=C(Cn1cnc([N+](=O)[O-])n1)NO	219991638	QGRZKEXHNRRVMY-UHFFFAOYSA-N	187.115	-1.308	30	10	AAEE	
C[C@@H](S)C(=O)N1C[C@H](O)[C@H](O)C1	235265618	PNVTYNDHDSTEMN-PBXRRBTRSA-N	191.252	-1.131	30	10	AAEE	
CC(=O)NCC#CC[C@H](N)C(=O)O	238081332	WCRHYCXEHWXFOJ-ZETCQYMHSA-N	184.195	-1.072	30	10	AAEE	
C#CC[C@@H]1NC(=O)CNC1=O	238605564	VIHLVAOHQADCCP-YFKPBYRVSA-N	152.153	-1.376	30	10	AAEE	
N[C@@H]1C(=O)N(O)[C@H]1C(=O)O	238668848	DCEWMTXZJAXKSY-NHYDCYSISA-N	146.102	-2.002	30	10	AAEE	
O=C(O)C[P+](CO)(CO)CO	238698445	YCOAZRZJWXJLMV-UHFFFAOYSA-O	183.120	-1.062	30	10	AAEE	
NN=C[C@H](O)[C@H](O)[C@@H](O)CO	255968757	DDYSEMXAEFWYGX-YUPRTTJUSA-N	164.161	-2.994	30	10	AAEE	
N#C[C@@H]1CN(c2nc(N)n[nH]2)CCN1	260968684	PBRMHWVIYMHCMU-RXMQYKEDSA-N	193.214	-1.311	30	10	AAEE	
CN(CCCO)CCC(=O)ONN	300881960	ZLHQDNVJVPKOOA-UHFFFAOYSA-N	191.231	-1.388	30	10	AAEE	
C#CC(=O)N(C)[C@H](C)C(N)=O	306364740	FEIQFBCXQWGJCR-RXMQYKEDSA-N	154.169	-1.048	30	10	AAEE	
C#CC(=O)N1CCNC[C@@H](O)C1	306875604	AWTFPUHMWSXSCC-SSDOTTSWSA-N	168.196	-1.588	30	10	AAEE	
Cn1nnc([C@](C)(O)C=O)n1	307245347	MFYSZFGFCDTYOL-RXMQYKEDSA-N	156.145	-1.384	30	10	AAEE	
N/C(=N\O)NC[C@H]1CNC(=O)C1	307279903	XXJRENYQQPASMC-SCSAIBSYSA-N	172.188	-1.584	30	10	AAEE	
N#CCN1CC(O)(C(=O)O)C1	575591245	SJQVWLPEMOLCKT-UHFFFAOYSA-N	156.141	-1.359	30	10	AAEE	
CN1CC(NC[C]2NC#CN2)C1	642843175	XESVAVBIEOFFFA-UHFFFAOYSA-N	165.220	-1.509	30	10	AAEE	
O=C(NC[C]1C#CNN1)[C@H]1CCO1	885199663	REVMDIIOXOSKBQ-SSDOTTSWSA-N	180.187	-1.508	30	10	AAEE	
O=C(NC[C]1C#CNN1)[C@@H]1CCO1	885199675	REVMDIIOXOSKBQ-ZETCQYMHSA-N	180.187	-1.508	30	10	AAEE	
O=C1C[C@H](NC[C]2C#CNN2)C(=O)N1	885210520	OVISSHXJVITYRS-LURJTMIESA-N	193.186	-2.408	30	10	AAEE	
CC#CC(=O)NC[C@]1(O)CCNC1	885408742	UFYWGLSLPTURLG-VIFPVBQESA-N	182.223	-1.150	30	10	AAEE	
C[C-]1NC#CN/C1=N/[C@@H]1CCNC1=O	885593894	XGHJAWIYCUXPLG-SSDOTTSWSA-N	191.214	-1.064	30	10	AAEE	
C#C[C@@H](CO)NC(=O)CCO	1352759524	FBBIVGHUMDYVEB-LURJTMIESA-N	157.169	-1.521	30	10	AAEE	
NC(=O)CONC(=O)C#CC1CC1	1632925748	MRCUBWJDDKLQPU-UHFFFAOYSA-N	182.179	-1.067	30	10	AAEE	
C[C@@H](C#N)C(=O)N[C@@H](CN)CO	1876257994	ZRGOZCSXPFFGEA-WDSKDSINSA-N	171.200	-1.418	30	10	AAEE	
C#CC1(O)CN(C[C@@H](O)CN)C1	1880597340	GQRCENNBGSESFN-ZETCQYMHSA-N	170.212	-2.014	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@H](CO)[C@H](C)O	1882535422	ZRMKRWFTZZMLLD-LYFYHCNISA-N	188.227	-1.642	30	10	AAEE	
CN(CC1(O)CC1)C(=O)C#CCN	1889129639	PQIAIPUQALDXCQ-UHFFFAOYSA-N	182.223	-1.068	30	10	AAEE	
CO[C@@H](CN)CNCC#CCCO	1893596236	HDSTWVXTKAVRJL-VIFPVBQESA-N	186.255	-1.065	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@@H](C)ON)C1	1917114258	NEPSJKSNTQXLTL-ZCFIWIBFSA-N	184.195	-1.528	30	10	AAEE	
C#CCN=C1NC[C@@H]([C@@H](C)O)N1	1923844416	WECSKKXZXZTUAN-RQJHMYQMSA-N	167.212	-1.082	30	10	AAEE	
O=C(O)C(=O)C=CCc1nn[nH]n1	1951456073	ZHFJBJKCQRJQBC-UHFFFAOYSA-N	182.139	-1.048	30	10	AAEE	
O=C(O)[C@H]1CCO[C@H]1C(=O)NO	1953471504	MLQLXBUJNBKUOO-IUYQGCFVSA-N	175.140	-1.019	30	10	AAEE	
O=C(NO)[C@H]1[C@@H]2CS(=O)(=O)C[C@@H]21	1953752089	QOGHCNWDQXROHP-SCDXWVJYSA-N	191.208	-1.218	30	10	AAEE	
C#CCN(CC(=O)O)C(=O)[C@H]1C[C@@H]1N	1955089071	PIWXKXQOYQQYFG-BQBZGAKWSA-N	196.206	-1.120	30	10	AAEE	
Nc1[nH]nnc1C(=O)NCC#CCO	1957173523	WHZRBWAROXWCFR-UHFFFAOYSA-N	195.182	-1.888	30	10	AAEE	
N#CCNC(=O)C12CC(N)(CO1)C2	2241391216	DGNKFDZJPPMKOY-UHFFFAOYSA-N	181.195	-1.114	30	10	AAEE	
COC(=O)C1(NC(=O)C#CCN)CC1	2241515683	PKGDYKJZYMIDNR-UHFFFAOYSA-N	196.206	-1.230	30	10	AAEE	
C#CC(CO)(CO)NCC1(N)CC1	2242286540	FHYKNKNXAZUFBZ-UHFFFAOYSA-N	184.239	-1.576	30	10	AAEE	
NC(N)=N[C@@H]1CO[C@@H](O)[C@H]1O	36458761	WRNAJHNCBUTDEN-FLRLBIABSA-N	161.161	-2.662	30	10	AAEE	
C#CCNC(=O)CN(C)CCN	54419241	GJRMNRSZMMFBAR-UHFFFAOYSA-N	169.228	-1.374	30	10	AAEE	
N#C/N=C/N=C(N)N	104636864	BENOEKFFEGDRDD-UHFFFAOYSA-N	111.108	-1.231	30	10	AAEE	
C[C@@H](C#N)NS(N)(=O)=O	167478077	CSUCUIAUPRIOQP-VKHMYHEASA-N	149.175	-1.308	30	10	AAEE	
C[C@H](CC=O)[C@H](O)[C@H](O)[C@H](O)CO	216552169	XGXJQBDIYIYQPZ-OOJXKGFFSA-N	192.211	-1.714	30	10	AAEE	
C=C(CNC(CO)CO)C(=O)O	232446910	IRMHWICZKYVSMB-UHFFFAOYSA-N	175.184	-1.430	30	10	AAEE	
N#C[C@H]1CS(=O)(=O)C[C@@H]1N	258495235	KMOGEMSXNLBRPF-WHFBIAKZSA-N	160.198	-1.118	30	10	AAEE	
N#C[C@@H](N)CN1CCCNC(=O)C1=O	261057606	LKAAHVLEMPCPLQ-ZCFIWIBFSA-N	196.210	-1.814	30	10	AAEE	
N#C[C@H](N)CCN1CCNC(=O)C1=O	261071078	PJLJPDBQTIOHKW-ZCFIWIBFSA-N	196.210	-1.814	30	10	AAEE	
N/N=C(\N)N[C@H]1CCN(C(N)=O)C1	307159576	JKVZFKIYLVDCQG-BYPYZUCNSA-N	186.219	-2.083	30	10	AAEE	
OC[C@H]1O/C(=N\O)[C@H](O)[C@@H]1O	307533281	AVHYWFZJLLOYOD-PSPYUJCTSA-N	163.129	-2.113	30	10	AAEE	
C#CCONC(=O)[C@@H](N)COC	307992588	UOZXUNVBCHUWPR-LURJTMIESA-N	172.184	-1.359	30	10	AAEE	
NCC#CC(=O)N[C@@H]1CCCNC1=O	717497545	GRBHOZLWCCVCLE-SSDOTTSWSA-N	195.222	-1.657	30	10	AAEE	
CNS(=O)(=O)N1CC[C@H](C=O)C1	719104285	PZLVZXHTTREYHR-LURJTMIESA-N	192.240	-1.029	30	10	AAEE	
C1#C[C](CN[C@H]2CCCNC2)NN1	885199497	LAFNFTPVBQOACN-QMMMGPOBSA-N	179.247	-1.071	30	10	AAEE	
O=C(O)[C@H]1CCN1/C(O)=C1/C#CN[N]1	885212875	RDVSQNXGULARIC-ZCFIWIBFSA-N	194.170	-1.044	30	10	AAEE	
NC(=O)NC(=O)[C-]1C#CC(=O)NN1	885403328	PXMGTGAAPKCIHC-UHFFFAOYSA-N	181.131	-2.649	30	10	AAEE	
CN(C)C(=O)[C-]1C#CC(N(C)N)=NN1	885768412	ZXKUDTNPSGWFMB-UHFFFAOYSA-N	194.218	-1.668	30	10	AAEE	
CN1C#C[C-]([C@H](O)[C@@]2(N)CCOC2)N1	885849851	BIVOABWWUKLKEG-DTWKUNHWSA-N	196.230	-1.592	30	10	AAEE	
C#CC[C@H](O)CNC(=O)[C@H](C)O	1880850791	TYHDGRMIIDMRLH-BQBZGAKWSA-N	171.196	-1.132	30	10	AAEE	
CC#CCC(=O)NC[C@@H](O)CO	1881640060	GOIHPMNTJCGNLY-SSDOTTSWSA-N	171.196	-1.131	30	10	AAEE	
C#CCNC(=O)CN[C@H]1CNOC1	1882884678	NIBNGOXYBZZVOD-ZETCQYMHSA-N	183.211	-1.771	30	10	AAEE	
C=C[C@H](O)CN1C[C@@H](O)C[C@H]1CO	1883332749	LWUYLQWCVZKFRY-CIUDSAMLSA-N	187.239	-1.039	30	10	AAEE	
COC1CN(CCNCC#CCO)C1	1888893989	APDWKHBNVSENOW-UHFFFAOYSA-N	198.266	-1.098	30	10	AAEE	
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C#CCN[C@@H]1C[C@H](O)[C@@H](O)[C@@H]1O	1953635594	YAPQOTFCPJGYIT-ULAWRXDQSA-N	171.196	-1.936	30	10	AAEE	
C#CC(=O)[C@](C)(O)CS(C)(=O)=O	1953671875	BMFZUZSGGMZRFU-SSDOTTSWSA-N	190.220	-1.016	30	10	AAEE	
C#CC(=O)NC[C@H]1CNCCOC1	1954377769	BXKOELVTJWKPKH-MRVPVSSYSA-N	182.223	-1.028	30	10	AAEE	
C#CCN(CCO)C(=O)CCNO	1954721235	JKOATSFYOIMKFF-UHFFFAOYSA-N	186.211	-1.191	30	10	AAEE	
CN=C(NC)N1C[C@H]2C[C@H]1[C@@H](O)[C@@H]2O	1955540989	MSFYBCODKKZJEF-ULAWRXDQSA-N	199.254	-1.383	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@H](N)[C@@H](C)O)C1	1957355109	DSEZKMQMXSNXFZ-RNFRBKRXSA-N	198.222	-2.099	30	10	AAEE	
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COCC#C[C@H](O)[C@H]1CNCCN1C	2209744565	PSPSGOAHPWUKJM-ZJUUUORDSA-N	198.266	-1.099	30	10	AAEE	
CC#CCOC[C@@]1(O)CNC[C@H]1O	2242232233	DALSZQVVFRGURY-BDAKNGLRSA-N	185.223	-1.279	30	10	AAEE	
C=CC1CN(C(=O)[C@@H](O)CN)C1	2242266117	ZBQHFYSTPZRZJH-ZETCQYMHSA-N	170.212	-1.050	30	10	AAEE	
C#CC#CC1CN(S(N)(=O)=O)C1	2297005578	XPBYZCHESFBNJG-UHFFFAOYSA-N	184.220	-1.242	30	10	AAEE	
NC(N)=NC[C@H]1C[C@]1(N)C(=O)O	34112432	UKJXPTCZTCDPQL-AWFVSMACSA-N	172.188	-1.938	30	10	AAEE	
N/C(=N\O)NCc1ncn[nH]1	70820742	VMAIPGZAALDHDH-UHFFFAOYSA-N	156.149	-1.402	30	10	AAEE	
C=CCNCC(=O)N1CCNC(=O)C1	82313673	NSMMLFNFJRAPJQ-UHFFFAOYSA-N	197.238	-1.280	30	10	AAEE	
CN[C@@H]1COC[C@@H]1C(=O)NO	85381696	BRCKTQGWZNJKDG-CRCLSJGQSA-N	160.173	-1.274	30	10	AAEE	
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NC1=CC(=O)CN1	200930127	XWWDXTJDCPBLFW-UHFFFAOYSA-N	98.105	-1.041	30	10	AAEE	
CC[C@@H](CCO)N/C(N)=N/N	217988670	HAYUABAYFRQRPO-YFKPBYRVSA-N	160.221	-1.075	30	10	AAEE	
C=C(C(N)=O)C(C(N)=O)C(N)=O	238621391	RJQCCIHFSSDYRM-UHFFFAOYSA-N	171.156	-2.385	30	10	AAEE	
O=C[C@]1(O)OC[C@H](O)[C@@H](O)[C@H]1O	257695286	YOWZFXGYLFJKGZ-KCDKBNATSA-N	178.140	-3.013	30	10	AAEE	
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C[C@H](N[C@H]1COC[C@@H]1O)/C(N)=N/O	306755939	PLBPBZXIZIXBES-ZLUOBGJFSA-N	189.215	-1.529	30	10	AAEE	
O=C[C@H]1[C@@H]2C[C@H](NN2)[C@@H]1C(=O)O	306835336	RCZUUZFFSUOINY-OMMKOOBNSA-N	170.168	-1.249	30	10	AAEE	
CO[C@@H]1O[C@H](CO)[C@@H](S)[C@H]1N	306927701	VGZQJPYYRFEVKB-KVTDHHQDSA-N	179.241	-1.024	30	10	AAEE	
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C#C[C@@H](O)[C@@]1(COC)CNCCO1	642826179	PAYVBLYPQKWIDA-BDAKNGLRSA-N	185.223	-1.015	30	10	AAEE	
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N/C(=N\O)NCc1ncon1	231858082	POGAYPSDZPMLCF-UHFFFAOYSA-N	157.133	-1.137	30	10	AAEE	
C=C[C@@H](C)NC[C@@H](N)C(N)=O	235202370	ZHARAEDRVBWMOG-PHDIDXHHSA-N	157.217	-1.037	30	10	AAEE	
C#CCCNC[C@H](N)C(N)=O	236291445	PUYHFKMAYUIFOQ-LURJTMIESA-N	155.201	-1.588	30	10	AAEE	
NC(=O)c1cc(/C(N)=N/O)no1	238604015	LCJOMKIBFKTAIW-UHFFFAOYSA-N	170.128	-1.132	30	10	AAEE	
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CC(=N)NOC(=O)[C@H](N)CO	307653774	LUEYMKUCKKOSLS-SCSAIBSYSA-N	161.161	-1.649	30	10	AAEE	
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C=CCNC(=O)CNC1=NCCN1	393818792	OXJILUHGIQSBFO-UHFFFAOYSA-N	182.227	-1.163	30	10	AAEE	
N#CCS(=O)(=O)NC[C@@H](O)CN	394670173	WVTCEIQGAGNJET-YFKPBYRVSA-N	193.228	-2.251	30	10	AAEE	
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COC(=O)[C@@H](CN)NCC#CCO	717479535	YYGXJYLPCSIYGH-SSDOTTSWSA-N	186.211	-1.928	30	10	AAEE	
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NCC#CCNC(=O)C1COC1	1880565073	QALHDXOXUGJHCI-UHFFFAOYSA-N	168.196	-1.289	30	10	AAEE	
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O=C[C@H](O)[C@@]1(C(=O)O)C[C@@H](O)CN1	1954812034	DKNSEUPXQXVUBV-JCGDXUMPSA-N	189.167	-2.276	30	10	AAEE	
C#C[C@@]1(O)CCN(C[C@@H](N)[C@H](C)O)C1	1957346726	AQJRMHCICZKHLW-IVZWLZJFSA-N	198.266	-1.236	30	10	AAEE	
C#CC(CO)(CO)NC(=O)NCC=C	2242275728	ZLQWWZNZBLLAMT-UHFFFAOYSA-N	198.222	-1.172	30	10	AAEE	
N/C(=N\O)NC[C@H]1CCC(=O)N1	70681532	KEIVUFIMJIUAHL-SCSAIBSYSA-N	172.188	-1.442	30	10	AAEE	
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C=CC[C@@H](N)C(=O)NC[C@H](O)CO	126707849	ZWEYYMIWMVXZIZ-NKWVEPMBSA-N	188.227	-1.641	30	10	AAEE	
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CC#CCNC(=O)C[C@@H](O)CN	703300724	GDPBXVYWXPBAFX-SSDOTTSWSA-N	170.212	-1.164	30	10	AAEE	
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C#CCC(=O)NC1=C=[N+](C)NN1	885273767	YUQGOKKZQYHUOI-UHFFFAOYSA-O	165.176	-1.698	30	10	AAEE	
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C[C-]1C#CNN=C1NC1(CN)COC1	885687699	ILZJTYJUFKZPEZ-UHFFFAOYSA-N	193.230	-1.224	30	10	AAEE	
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NC(N)=NOCCC[C@@H](N)C(=O)O	34115919	NMAYBGGNFRIJLV-SCSAIBSYSA-N	190.203	-1.617	30	10	AAEE	
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C#CC(C)(C)NC(=O)CNC(=O)CN	69682755	CJWNTMRLIVTVFR-UHFFFAOYSA-N	197.238	-1.411	30	10	AAEE	
C[C@](O)(CO)CNCC#N	85253673	FCRWZDJQBUPGJE-ZCFIWIBFSA-N	144.174	-1.157	30	10	AAEE	
COC(=O)[C@@H](N)Cn1cc(C#N)nn1	108304499	IDPHIKWFVPVHNE-LURJTMIESA-N	195.182	-1.350	30	10	AAEE	
C[C@H](CO)N(C)CCC(=O)ONN	125431892	ZQRQARMXGLPMEQ-ZCFIWIBFSA-N	191.231	-1.389	30	10	AAEE	
N/N=C/[C@H](O)[C@H](O)[C@H](O)CO	145653481	DDYSEMXAEFWYGX-QPSGOGFUSA-N	164.161	-2.994	30	10	AAEE	
C[C@@H](CO)N(C)CC(=O)NCC#N	158859361	BMAMKROQOKEWMD-ZETCQYMHSA-N	185.227	-1.061	30	10	AAEE	
C#CN[C@@H](CCC(=O)NC)C(=O)NC	220818549	GFEYGWYBCQLBCS-ZETCQYMHSA-N	197.238	-1.193	30	10	AAEE	
N/N=C/c1c[nH]c(=O)[nH]c1=O	238552019	LUJGASZYPCMRIB-KRXBUXKQSA-N	154.129	-1.644	30	10	AAEE	
O=C1N=C(/C=N/O)NC(=O)/C1=N/O	238615933	FGVLKTIIYIDDFZ-LZCJLJQNSA-N	184.111	-1.669	30	10	AAEE	
N#C[C@@H]1COC[C@@H](C(=O)O)N1	238665402	KOEGMYZXMYWASS-UHNVWZDZSA-N	156.141	-1.048	30	10	AAEE	
OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1S	253636394	KGSURTOFVLAWDC-BSQWINAVSA-N	196.224	-2.284	30	10	AAEE	
C=C1[C@H](O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O	307756275	HLKVTDNDMSAXAI-XAMCCFCMSA-N	187.195	-1.856	30	10	AAEE	
C=CCNC(=O)CNCC(=N)NO	393816537	CCFYHJOLMVDTTM-UHFFFAOYSA-N	186.215	-1.166	30	10	AAEE	
CN1N=C(C2=C=N[S+]=C2CN)NN1	642877506	MWVNXTUIYJHWQS-UHFFFAOYSA-N	197.247	-2.007	30	10	AAEE	
C#CCOC(=O)[C@](C)(N)CO	706903874	OJQWDXQDZQFBHN-SSDOTTSWSA-N	157.169	-1.128	30	10	AAEE	
C#C[C@]1(O)CCN([C@@H]2CCNC2=O)C1	707928868	OOOVHVUSRKHKFQ-SCZZXKLOSA-N	194.234	-1.055	30	10	AAEE	
C[C@H](C=O)N(C)CC(=O)NC(N)=O	714497240	QXFCGJHWRKFBBG-RXMQYKEDSA-N	187.199	-1.300	30	10	AAEE	
C=C[C@@H](CO)NC[C@H](O)C(=O)OC	717514268	AVLUIDDYAZXETA-BQBZGAKWSA-N	189.211	-1.343	30	10	AAEE	
C#CC[C@H](O)CN=c1nn[nH]n1C	717918851	FHCOIGNTHXMTHG-LURJTMIESA-N	181.199	-1.572	30	10	AAEE	
C#C[C@H](CO)N[C@H](CN)COCC	718179030	XMNYUQBQACTVOH-RKDXNWHRSA-N	186.255	-1.066	30	10	AAEE	
C[C@@H](CN)NC(=O)[C]1C#CC(=O)NN1	885215217	IJWXNNGKYKKZDA-YFKPBYRVSA-N	195.202	-2.380	30	10	AAEE	
CN1C#C[C-](CN[C@@H]2COC[C@H]2O)N1	885850090	ITPYYXVOAQESEC-RKDXNWHRSA-N	196.230	-1.721	30	10	AAEE	
C#CCOCCNC(=O)C1(O)COC1	1546129148	WFDFSHKQQDAUGB-UHFFFAOYSA-N	199.206	-1.486	30	10	AAEE	
C#CC1(Oc2nnnn2C)CNC1	1881721780	QBMIAVHIOZCRPM-UHFFFAOYSA-N	179.183	-1.436	30	10	AAEE	
C=C[C@H](N)C(=O)NCCCC(N)=O	1882536058	GPQZYMJOIDJZBE-LURJTMIESA-N	185.227	-1.119	30	10	AAEE	
C#CCN(C)C(=N)NC(=N)N	1887615865	ISVAEEQSIJYRPR-UHFFFAOYSA-N	153.189	-1.031	30	10	AAEE	
C#CC1(O)CN(C(=O)CCN)C1	1917124888	PXWKYTVNIDGVJZ-UHFFFAOYSA-N	168.196	-1.458	30	10	AAEE	
O=CCN1CCOC[C@@H]1[C@@H](O)CO	1928569219	DYPXVGAUFWXQKZ-SFYZADRCSA-N	189.211	-1.761	30	10	AAEE	
C#CC1(CNC[C@H](N)C(N)=O)CC1	1928763834	ZXYORHTUQTVKDD-ZETCQYMHSA-N	181.239	-1.198	30	10	AAEE	
C#CC[C@H](NC)[C@H](O)c1nnn(C)n1	1929525192	AYUOYSJZDNGYOF-BQBZGAKWSA-N	195.226	-1.145	30	10	AAEE	
CN=C(NN)C1CS(=O)(=O)C1	1933135670	MTBTYYRSLJEKQM-UHFFFAOYSA-N	177.229	-1.477	30	10	AAEE	
N#C[C@]1(c2nc(O)nc(O)n2)C[C@H]1N	1953070136	DLZGITRVYCBWNC-WVBDSBKLSA-N	193.166	-1.225	30	10	AAEE	
N#C[C@@H](N)[C@H]1COCCN1	1953171849	SGCPODYICHSWDQ-PHDIDXHHSA-N	141.174	-1.174	30	10	AAEE	
NC(=O)[C@@H]1CCN1C[C@@H]1CO1	1953288269	ZDWHMJYAKOIZSV-RITPCOANSA-N	156.185	-1.055	30	10	AAEE	
NC(=O)NCCCN=C1NCCN1	1953889403	CEIQTQYYUGLUNI-UHFFFAOYSA-N	185.231	-1.406	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H](N)[C@H](C)O	1954257937	XCQBTKNZSNDOHR-ACZMJKKPSA-N	186.211	-2.195	30	10	AAEE	
C#CC1(O)CN(C[C@H](N)C2COC2)C1	1955598595	QRCYEQRVGGNGSM-VIFPVBQESA-N	196.250	-1.360	30	10	AAEE	
O=C1CN(CC#CCO)[C@@H]2CC[C@@H]2N1	1956630008	TYJHNTQMVAHDPS-DTWKUNHWSA-N	194.234	-1.055	30	10	AAEE	
CC#CCOC(=O)[C@@H]1CNC(=O)[C@H]1N	1957160005	AQIZVKZZPHJCAF-RQJHMYQMSA-N	196.206	-1.374	30	10	AAEE	
C#CC[C@@H](N)C(=O)N[C@@H]1COC(=O)C1	2242586698	HCQDNMMROMOKMD-NKWVEPMBSA-N	196.206	-1.231	30	10	AAEE	
C[C@@H](N/C(N)=N/O)C(N)=O	52833757	RMTCYBFRSSOABF-UWTATZPHSA-N	146.150	-1.846	30	10	AAEE	
CNC(=O)[C@H](C)NCC/C(N)=N/O	70608485	JRFFPYGQDMBKBR-YFKPBYRVSA-N	188.231	-1.153	30	10	AAEE	
C#CCN1CCNC[C@@H]1C(=O)N(C)C	84212201	QKTSDCICPAWQGT-SECBINFHSA-N	195.266	-1.018	30	10	AAEE	
N#C[C@H]1CN(C(=O)CN)CCO1	86655792	PJAFSMPRJRNHLI-LURJTMIESA-N	169.184	-1.304	30	10	AAEE	
NC(=O)N1N=N[C@H](C=O)C1=O	100210646	LSWMAUHPNLZFOK-UWTATZPHSA-N	156.101	-1.158	30	10	AAEE	
N[C@H]([C@H](O)CO)[C@@H](O)C=O	104642066	MMXFRBUSRCGQCE-LMVFSUKVSA-N	149.146	-2.773	30	10	AAEE	
N#CCNC(=O)CC(N)=O	104655930	SHVYRXROLCPGEF-UHFFFAOYSA-N	141.130	-1.498	30	10	AAEE	
C#CCN1CCOC[C@@H]1C(N)=O	126725160	VJVIZDORCGXNIE-SSDOTTSWSA-N	168.196	-1.194	30	10	AAEE	
C=CCN1C[C@@H](O)[C@H](O)[C@@H](CO)C1	167846672	BJBIKSIUSBGNDA-IWSPIJDZSA-N	187.239	-1.182	30	10	AAEE	
CN1CC(N=C(N)N)C1	221776023	IBTNLXUDZQSMPX-UHFFFAOYSA-N	128.179	-1.426	30	10	AAEE	
C#CCCNC[C@@H](O)C(N)=O	228694713	JBKCXLITOXLAEM-ZCFIWIBFSA-N	156.185	-1.555	30	10	AAEE	
N/C(=N\O)NCCNC(=O)C1CC1	229367971	WULNPUNBPKIMCT-UHFFFAOYSA-N	186.215	-1.194	30	10	AAEE	
N#CCNC(=O)CN1C[C@@H](O)[C@H](O)C1	236541168	LUFTUJVGSXJNND-RNFRBKRXSA-N	199.210	-2.336	30	10	AAEE	
N[C@H]1C(=O)N(O)[C@@H]1C(=O)O	238666157	DCEWMTXZJAXKSY-NCGGTJAESA-N	146.102	-2.002	30	10	AAEE	
N#C[C@H](N)CN1CCN(C#N)CC1	260950813	MAQLFTMTQIUXJU-QMMMGPOBSA-N	179.227	-1.064	30	10	AAEE	
COC(=O)[C@@H]1CNC[C@H](C#N)[C@@H]1O	261272151	PRWOTGJSIXAXLL-XVMARJQXSA-N	184.195	-1.121	30	10	AAEE	
N/N=C(\N)NCCn1cncn1	307058003	LRWMDULRHYOXAD-UHFFFAOYSA-N	169.192	-1.944	30	10	AAEE	
CC[C@H](O)[C@@H](C)N/C(N)=N/N	307456872	YRYPDTBXDXDNTR-UHNVWZDZSA-N	160.221	-1.076	30	10	AAEE	
CO[C@@H]1OC[C@H](C#N)[C@@H](O)[C@H]1O	307745579	SIVBHOXVNVTUEZ-BDVNFPICSA-N	173.168	-1.149	30	10	AAEE	
C=C[C@H](O)[C@H](O)[C@H](CO)NC(C)=O	379339955	HDZULCPRXMTDNV-BIIVOSGPSA-N	189.211	-1.609	30	10	AAEE	
CC#C[C@@](C)(O)C1=C=[N+](C)NN1	642822749	FCCDYSTVBPTLFB-MRVPVSSYSA-N	166.204	-1.021	30	10	AAEE	
CN1C#C[C-](CN2C[C@@H](O)CO2)N1	642823674	MWDQEKWHQPQZTF-MRVPVSSYSA-N	182.203	-1.463	30	10	AAEE	
CCN1C#CN[C-]1N1C[C@H](O)CO1	642844611	CYSDNISKVRXAOT-ZETCQYMHSA-N	182.203	-1.115	30	10	AAEE	
COCC#CCNOCC(N)=O	695797277	QSPYYPOFWIODFA-UHFFFAOYSA-N	172.184	-1.357	30	10	AAEE	
C#CC[C@H](N)C(=O)N(C)[C@H](C)C(N)=O	711088377	VMKDIQZESNOLJZ-RQJHMYQMSA-N	197.238	-1.331	30	10	AAEE	
Cn1nc(O)n(CC#CCO)c1=O	717551165	BMBRTGYJASEAHS-UHFFFAOYSA-N	183.167	-1.717	30	10	AAEE	
N[C@H]1CC[C@H](N=C2NC(=O)C(=O)N2)C1	722138778	PGNZKXDBMNTKNQ-WHFBIAKZSA-N	196.210	-1.532	30	10	AAEE	
O[C@@H]1CCOC[C@H]1NC[C]1C#CNN1	885216972	YIDJJDNDQUMCCM-RKDXNWHRSA-N	196.230	-1.674	30	10	AAEE	
C#CCN[C@H](C)CNC(=O)CC(N)=O	1480439611	PXYHQQKCFTVWFX-SSDOTTSWSA-N	197.238	-1.411	30	10	AAEE	
C#C[C@H]1CCCN1C(=O)[C@@H](O)CN	1881767944	CIBORPZLYMPUFM-YUMQZZPRSA-N	182.223	-1.070	30	10	AAEE	
C=C[C@H](N)C(=O)N1C[C@H](O)[C@@H](O)C1	1882538030	FPXNWQAOELVXPR-ACZMJKKPSA-N	186.211	-1.936	30	10	AAEE	
C=C[C@H](N)C(=O)NCc1cn(C)nn1	1886054446	DYOIMSPPJGSSPO-ZETCQYMHSA-N	195.226	-1.055	30	10	AAEE	
C#C[C@@H](CO)N[C@]1(C(=O)O)CN[C@H]1C	1893265627	VVNSSCFPLLSFLM-ACLDMZEESA-N	198.222	-1.615	30	10	AAEE	
C#CC(=O)N1CC[C@H]2C[C@H]1[C@@H](O)[C@@H]2O	1897055124	NGHUJIYUOZSDIP-AKEJEFCPSA-N	195.218	-1.038	30	10	AAEE	
C#C[C@H](CO)N1C[C@@](C)(CN)C1=O	1931730621	XMYLVFNOJCZPOR-VXNVDRBHSA-N	182.223	-1.212	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H]1NC[C@@H]2C[C@H]12	1932711898	JDAPXQSHZSSECF-JBDRJPRFSA-N	194.234	-1.295	30	10	AAEE	
N#CCO[C@H](O)CN	1952079304	KNINHSFVTMRYMP-BYPYZUCNSA-N	116.120	-1.196	30	10	AAEE	
NCC#CC(=O)N(O)CC(=O)O	1953596687	DAYWHTJQZHBTKF-UHFFFAOYSA-N	172.140	-1.749	30	10	AAEE	
C#CC#CCNC(=O)C[C@@H](O)CN	1954159321	ITFOZBOPWBDGBS-MRVPVSSYSA-N	180.207	-1.551	30	10	AAEE	
COC(=O)[C@H](CN)N1CC(C#N)C1	1954793109	ZAQUVZYRDYBHHR-ZETCQYMHSA-N	183.211	-1.058	30	10	AAEE	
N#CCC(=O)NC(CN)(CO)CO	2241375408	OHTUXKCZEVTPST-UHFFFAOYSA-N	187.199	-2.302	30	10	AAEE	
C#CC(=O)NCCCS(N)(=O)=O	40382956	WUJYLCYBCZEYKZ-UHFFFAOYSA-N	190.224	-1.586	30	10	AAEE	
C=C(C(=O)OC)[C@@H](O)[C@H](O)CO	64549399	BHGPMGSIQRONGY-PHDIDXHHSA-N	176.168	-1.570	30	10	AAEE	
C=CCC(=O)N1CCNC[C@@H]1C(N)=O	84023261	QVQFMXWIHYYPIW-SSDOTTSWSA-N	197.238	-1.152	30	10	AAEE	
C#CC(=O)N1CCN(C)C[C@H]1CN	87613506	UJETVOQZWLQYFF-MRVPVSSYSA-N	181.239	-1.279	30	10	AAEE	
O=C[C@H](O)[C@@H](O)[C@@H](O)C(=O)O	143663427	VQUZNVATTCZTQO-PZGQECOJSA-N	164.113	-2.647	30	10	AAEE	
C[C@H](C#N)NCCOCC(N)=O	230077969	YYIVBQIUFCMYMZ-ZCFIWIBFSA-N	171.200	-1.010	30	10	AAEE	
O=C[C@H](F)[C@H](O)[C@@H](F)[C@@H](O)CO	238712199	DXXFPIUBJOGVFV-BXKVDMCESA-N	184.138	-1.424	30	10	AAEE	
C=C[C@H](NCC(=O)NC)C(=O)O	300947060	FKZJMJJMOWPLOX-YFKPBYRVSA-N	172.184	-1.039	30	10	AAEE	
N[C@H]1CCO[C@@H]1C(=O)NO	575576833	BINNGHJSCXZGBK-IMJSIDKUSA-N	146.146	-1.392	30	10	AAEE	
CN1C#CN[C-]1[C@@H](O)CN1CCC1	642851329	TXQANDZERUMZDT-QMMMGPOBSA-N	180.231	-1.004	30	10	AAEE	
C#C[C@H](C)NC(C(N)=O)C(N)=O	695302951	PQSGYAHMCMJLFE-BYPYZUCNSA-N	169.184	-2.063	30	10	AAEE	
C[C@@H](NC(N)=O)C(=O)N(C)CC=O	714647243	HZHYTFLMJJLIGE-RXMQYKEDSA-N	187.199	-1.300	30	10	AAEE	
C#C[C@H](CO)NC(=O)CNCC=C	718141355	KHWWZOFSMKESCH-MRVPVSSYSA-N	182.223	-1.128	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H](C)CN	718141542	MOGHIODJTNUBIL-RQJHMYQMSA-N	170.212	-1.309	30	10	AAEE	
N#CCNS(=O)(=O)CCN	722241149	GTMXVJURQQQOLS-UHFFFAOYSA-N	163.202	-1.612	30	10	AAEE	
C[C@H](N[C@@H]1CCOC1=O)[C]1C#CNN1	885213437	ZWDMOXBKFLYALH-POYBYMJQSA-N	194.214	-1.119	30	10	AAEE	
O[C@@H]1CCOC[C@@H]1N1C#CNN1	885306048	OBZZZOCWEWUPAJ-NKWVEPMBSA-N	169.184	-1.621	30	10	AAEE	
C[C@@H](N)C1=N/C(=C2/NC#CN2C)NO1	885615425	QPGREIPDRVMCKA-VEDIPHOLSA-N	193.210	-1.153	30	10	AAEE	
C=C[C@@H](CO)NC(=O)[C@H]1C[C@H]1C(N)=O	1182383524	CKMASVCXDPZHDV-XVMARJQXSA-N	198.222	-1.229	30	10	AAEE	
N#C[C@@H](CO)NC(=O)Cn1cccn1	1329324929	FCVKHFQURIGLGM-ZETCQYMHSA-N	194.194	-1.116	30	10	AAEE	
O=C[C@@H](O)C(=O)Nc1nc[nH]n1	1866089544	QQXROBCWNHDIFQ-GSVOUGTGSA-N	170.128	-1.697	30	10	AAEE	
CS(=O)(=O)NCC#CCN	1880010374	ITDLQLCKAXPEQS-UHFFFAOYSA-N	162.214	-1.502	30	10	AAEE	
C#CCNC(=O)[C@@H](O)[C@@H](C)N	1880156499	GTQJTOGWGAVANH-RITPCOANSA-N	156.185	-1.556	30	10	AAEE	
N#C[C@H](NCCO)[C@H]1CNCCO1	1883930980	YRHPPCMOZUEFFQ-JGVFFNPUSA-N	185.227	-1.551	30	10	AAEE	
NC[C@@H](O)C(=O)C#C[C@@H]1[C@@H]2COC[C@@H]21	1891493583	VWFBRVIDAHEUDT-IBCQBUCCSA-N	195.218	-1.229	30	10	AAEE	
NC(=O)CCNCCC#CCO	1892493940	QQYDAVZKDDEEDM-UHFFFAOYSA-N	170.212	-1.163	30	10	AAEE	
CO[C@@H](CN)[C@H](C#N)NCCCO	1893535767	BBSIQXKKJUQILW-YUMQZZPRSA-N	187.243	-1.176	30	10	AAEE	
C#CC(C)(C)N1C[C@H](O)[C@H](O)[C@H]1CO	1899710483	IENJXBTURCRIRA-HRDYMLBCSA-N	199.250	-1.204	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@]1(C)CCN1	1912921506	QZIFUUWEDZKOHK-CBAPKCEASA-N	182.223	-1.151	30	10	AAEE	
CN=C(NC)N1CC[C@H]1C(N)=O	1921805485	PNSNHWSEHNXVQB-YFKPBYRVSA-N	170.216	-1.249	30	10	AAEE	
C=C[C@@H](Cn1cnnn1)NN	1928696072	JWRGPQRRLQNHKC-YFKPBYRVSA-N	154.177	-1.309	30	10	AAEE	
C[C@]1(C(=O)NOCC#N)COC[C@@H]1N	1930354434	GITJKBTZUZOUHQ-XPUUQOCRSA-N	199.210	-1.078	30	10	AAEE	
C#CC1CN(C[C@H](N)CO)C1	1931759870	BPIUAWKZKKKIBT-QMMMGPOBSA-N	154.213	-1.129	30	10	AAEE	
N#C[C@]1(c2nn[nH]n2)C[C@@H]1N	1953019088	DUFDYTFFGQPEIG-WVZVXSGGSA-N	150.145	-1.308	30	10	AAEE	
C#CC#CCNC(=O)[C@H](N)CO	1953739428	SBYFVZJUZQVWHJ-SSDOTTSWSA-N	166.180	-1.941	30	10	AAEE	
CN=C(NC)NC[C@@](C)(O)CCO	1954723832	UKUFKYMHISAFOB-QMMMGPOBSA-N	189.259	-1.085	30	10	AAEE	
C#CCNCC(=O)N[C@@H]1C[C@H]1C(=O)O	1955068761	HPIHTVANJWJZDX-RNFRBKRXSA-N	196.206	-1.202	30	10	AAEE	
CC1(CN=C2NC(=O)C(=O)N2)CNC1	1956636571	FSJYMNOZNDRVBA-UHFFFAOYSA-N	196.210	-1.802	30	10	AAEE	
COCC#C[C@@H](Cn1cncn1)NN	2209733186	UFFCSGGSJCYQKT-QMMMGPOBSA-N	195.226	-1.240	30	10	AAEE	
C#CC(CO)(CO)N[C@H]1CC[C@H]1N	2242286452	DCZBMRRAKZTQCP-SFYZADRCSA-N	184.239	-1.578	30	10	AAEE	
NC(=O)C#CC[C@@H](N)C(=O)O	13352518	GGGZGDVSEYTDJS-SCSAIBSYSA-N	156.141	-1.723	30	10	AAEE	
N/C(=N/O)N1CCNC(=O)C1	52833308	CUKAJOQWIWWIJQ-UHFFFAOYSA-N	158.161	-1.878	30	10	AAEE	
C#CC(=O)NC[C@@H](N)[C@@H](C)O	70647782	FWIRZRKWODZUQJ-PHDIDXHHSA-N	156.185	-1.556	30	10	AAEE	
C[C@@H]1CNC(=O)CC(=O)N1CC=O	108336722	YRBPBBTVNALXJR-ZCFIWIBFSA-N	184.195	-1.078	30	10	AAEE	
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N#CCC(=O)OCC(N)=O	149666588	AVAHJFPHJORGBV-UHFFFAOYSA-N	142.114	-1.071	30	10	AAEE	
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COC[C@@H](O)CCNC/C(N)=N/O	230179710	BSWJLCSJEDSSQC-LURJTMIESA-N	191.231	-1.280	30	10	AAEE	
C#CC(=O)N[C@H](C)C(N)=O	306251243	ZTLCBZILLWRPSU-SCSAIBSYSA-N	140.142	-1.390	30	10	AAEE	
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C#CCNC[C@H](O)Cc1nnnn1C	698826548	JFEJNICUBVXUSO-SSDOTTSWSA-N	195.226	-1.664	30	10	AAEE	
O=C(O)C#CCNC(=O)[C@H]1CCNC1	717471557	FOEWYUBIJAOKFA-ZETCQYMHSA-N	196.206	-1.200	30	10	AAEE	
Cn1cc(C=NNCC(N)=O)c(O)n1	814227546	WMANTCBGGXTMCL-UHFFFAOYSA-N	197.198	-1.466	30	10	AAEE	
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C[C@H](N)C1=N/C(=C2/C#CN(C)N2)NO1	885614963	YHKVMKQRHMFYST-UNPHKUQDSA-N	193.210	-1.153	30	10	AAEE	
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C#C[C@@H](CO)NC(=O)C(=O)NC	1331933072	LYQLDVKCUDWBQF-YFKPBYRVSA-N	170.168	-2.157	30	10	AAEE	
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C#CCNC(=O)CNCC1CNC1	1882884614	MDTPYSCZFQXACA-UHFFFAOYSA-N	181.239	-1.455	30	10	AAEE	
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N#CC[C@H](O)CN1CCNC[C@H]1CO	1903899450	NWKTVWLVMWPIIV-IUCAKERBSA-N	199.254	-1.473	30	10	AAEE	
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C#CCONC(=O)[C@H]1COCCN1C	1934615030	WTSRFOOTHIHLHR-MRVPVSSYSA-N	198.222	-1.002	30	10	AAEE	
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CS(=O)(=O)CC[C@@H](O)[C@H](N)C#N	1951370364	BSHAZDJQAOLRDX-PHDIDXHHSA-N	192.240	-1.367	30	10	AAEE	
C#C[C@@]1(O)CCN([C@H]2COC[C@@H]2O)C1	1956262754	YAPURJBWYAIMQV-LPEHRKFASA-N	197.234	-1.184	30	10	AAEE	
C#CC1(O)CN(Cc2nn[nH]c2N)C1	1957169125	DTWKAKZEZMGSSS-UHFFFAOYSA-N	193.210	-1.433	30	10	AAEE	
C#CCOCC(=O)N1CC(O)(CO)C1	1963759702	CTNGOSPFPLQPAK-UHFFFAOYSA-N	199.206	-1.798	30	10	AAEE	
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CC#C[C@H](NC)[C@@H](O)c1nnnn1C	2209467245	IFIGKPXXXRNTPM-NKWVEPMBSA-N	195.226	-1.145	30	10	AAEE	
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N#CCN1CCNC[C@H]1C(=O)O	84024137	AZGHVTHNVIAQPD-LURJTMIESA-N	169.184	-1.132	30	10	AAEE	
C#CC[C@H](N)C(=O)NCc1nnc[nH]1	128436784	DTDHLZYWVDDAND-LURJTMIESA-N	193.210	-1.229	30	10	AAEE	
C=CCNC(=O)[C@@H](N)CO	218566445	LJSDQROWDBLXBK-YFKPBYRVSA-N	144.174	-1.392	30	10	AAEE	
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CNC(=O)CCN(C)/C(N)=N/O	234346134	WIKDWWUUBKAMDF-UHFFFAOYSA-N	174.204	-1.242	30	10	AAEE	
CC(=O)/C(CNC/C(N)=N/O)=N\O	238039003	NDLOHNIUTSQSPA-UITAMQMPSA-N	188.187	-1.258	30	10	AAEE	
COC[C@H](O)[C@H](O)C=O	238380786	DKECSTUFCCTWLZ-UHNVWZDZSA-N	134.131	-1.447	30	10	AAEE	
N#CCNC(=O)CC(=O)NCC#N	238629257	ZAUNDSXWGDAWGK-UHFFFAOYSA-N	180.167	-1.344	30	10	AAEE	
O=C1CCOC(=O)/C1=C\NCCO	238695067	SWVGGUYKEWVWBQ-WAYWQWQTSA-N	185.179	-1.032	30	10	AAEE	
O=COC[C@@H](OC=O)[C@@H](O)C=O	238722351	QOJLUTUEYQQWIL-NTSWFWBYSA-N	176.124	-1.739	30	10	AAEE	
Cn1c([C@@H](N)C#N)noc1=O	261281121	UYTQMFQYWGWAJM-VKHMYHEASA-N	154.129	-1.103	30	10	AAEE	
CC[C@](C)(N/C(N)=N/N)C(N)=O	306454111	YHPHAWVABFCYHU-LURJTMIESA-N	173.220	-1.582	30	10	AAEE	
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C#CCNC(C(N)=O)C(N)=O	695327786	DFGKITWVXADMIF-UHFFFAOYSA-N	155.157	-2.452	30	10	AAEE	
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C#CCOC(=O)NC[C@H]1CNC[C@H]1O	705671510	FWWVPQXFYLWWQE-HTQZYQBOSA-N	198.222	-1.074	30	10	AAEE	
C[C@@H](C(=O)NC(N)=O)N(C)CC=O	714687952	LTPLCEWCKFFRSA-YFKPBYRVSA-N	187.199	-1.300	30	10	AAEE	
C#C[C@@H](CO)N[C@H](C)C(=O)NC	718161861	RDWCUASOIALEFI-RQJHMYQMSA-N	170.212	-1.295	30	10	AAEE	
NNC1=NC#C[C](O)N1	885194043	SBFABNBKKMBWJQ-UHFFFAOYSA-N	125.111	-1.768	30	10	AAEE	
NC[C@@H]1CC[C@@H](CN2C#CNN2)O1	885408892	WZEXJLWTHYSSBG-YUMQZZPRSA-N	182.227	-1.264	30	10	AAEE	
C#CCCNC(=O)CCNC(=O)CO	1119564190	QDPOYHFKWSDVSA-UHFFFAOYSA-N	198.222	-1.376	30	10	AAEE	
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C[C@H](C#N)O[C@@H](CN)C(N)=O	1880141938	PUFNDIXNWZXSIK-UHNVWZDZSA-N	157.173	-1.272	30	10	AAEE	
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C[C@H](O)[C@H](O)[C@@H](N)CC=O	6021130	WPJRFCZKZXBUNI-ZLUOBGJFSA-N	147.174	-1.356	30	10	AAEE	in-vitro
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N/N=C(/N)NC[C@@H](O)C1CC1	82955905	LJIYEMRXSBBFEZ-RXMQYKEDSA-N	158.205	-1.465	30	10	AAEE	
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C#CC(=O)NC[C@H]1CN2C(=O)C[C@H]2O1	138523848	GKMIKCVMIGDLKE-IMTBSYHQSA-N	194.190	-1.307	30	10	AAEE	
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CC#CC(=O)N1CC[C@@](O)(CO)C1	306216338	KXOOMMGZSXMQID-VIFPVBQESA-N	183.207	-1.035	30	10	AAEE	
C#CCON1CC(=O)NCC1=O	307024189	IFYPXKSGMNNGMR-UHFFFAOYSA-N	168.152	-1.490	30	10	AAEE	
N#CC[C@H](O)[C@@H](O)[C@@H](O)CO	307653480	LIIHMSMDPAOVRK-HCWXCVPCSA-N	161.157	-2.025	30	10	AAEE	
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C#CCNC(=O)NCCOCCO	308178676	FGJWAPCNUDADFX-UHFFFAOYSA-N	186.211	-1.072	30	10	AAEE	
NOCC(=O)NO	606241771	NRVCDNIFPLSZKD-UHFFFAOYSA-N	106.081	-1.618	30	10	AAEE	
C#CCOC(=O)[C@H](O)CN	706835520	IBAZZWGHOMIXIC-RXMQYKEDSA-N	143.142	-1.518	30	10	AAEE	
O=C(NCC#CCO)[C@@H]1COCCN1	717559494	ABKOTQODRKMCRE-QMMMGPOBSA-N	198.222	-1.913	30	10	AAEE	
CN(C)c1nc(N)nc(C#CCN)n1	717564267	PVMAHRWMULQZIU-UHFFFAOYSA-N	192.226	-1.170	30	10	AAEE	
O=C1NC(=N[C@H]2CCCNC2)NC1=O	722120014	NYDJKEFTMCAQNV-YFKPBYRVSA-N	196.210	-1.660	30	10	AAEE	
C[C@H](O)CNC(=O)[C]1C#CC(=O)NN1	885217090	UZESSRMFAQOFCW-YFKPBYRVSA-N	196.186	-2.347	30	10	AAEE	
C[C@H](N[C@@H]1CCN2C#CN[C-]12)C(N)=O	885688201	QDGDXTREQHBBMX-NKWVEPMBSA-N	193.230	-1.465	30	10	AAEE	
N#CCN1CC[C@@H]1CNC(=O)C(N)=O	1670682937	XVXXJEFFZQXFRI-ZCFIWIBFSA-N	196.210	-1.814	30	10	AAEE	
C#C[C@@H](N)CO[C@H](C)C(N)=O	1880175566	KHEMGHQMAUMVSK-PHDIDXHHSA-N	156.185	-1.163	30	10	AAEE	
C#CCNC(=O)CNC1CNC1	1881081931	LTVMCBVUMQZTGK-UHFFFAOYSA-N	167.212	-1.703	30	10	AAEE	
C=C[C@@H](NC(=O)CNOC)C(=O)O	1882535917	FJFISYKBUDBEIG-RXMQYKEDSA-N	188.183	-1.107	30	10	AAEE	
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C#C[C@@H](CO)NC(=O)[C@@H](N)CCO	1883255717	LQRPFLLNHZTQRU-BQBZGAKWSA-N	186.211	-2.194	30	10	AAEE	
C=C[C@H](O)CN1C[C@H](O)C[C@@H](O)C1	1883342151	IBSNQOIXXISGDE-DJLDLDEBSA-N	187.239	-1.039	30	10	AAEE	
C#CCC1CN(C(=O)[C@@H](N)CO)C1	1884021813	QLWMTAFPCRHDQL-QMMMGPOBSA-N	182.223	-1.212	30	10	AAEE	
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C#CC[C@H](O)CN=c1[nH]c(=N)n(C)[nH]1	1892905696	RUWIDBOMJYNCAM-LURJTMIESA-N	195.226	-1.554	30	10	AAEE	
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CC(C)(CO)[C@H](N)C(=O)NO	1923607536	SQYKNQKIOXGIRC-SCSAIBSYSA-N	162.189	-1.162	30	10	AAEE	
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C#CCOCC(=O)N(CC)CC(N)=O	1963750056	PCJOLCAWRZEZSV-UHFFFAOYSA-N	198.222	-1.030	30	10	AAEE	
N[C@H](CO)C(=O)NCC#CCCO	2209149482	WPROBMZEJKUDKD-SSDOTTSWSA-N	186.211	-2.192	30	10	AAEE	
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OC1CNC(=NCCC2(O)CC2)NC1	2209670086	VFDIHFFXDSQLFQ-UHFFFAOYSA-N	199.254	-1.189	30	10	AAEE	
C=CC[C@@H](O)[C@H](NC=O)[C@H](O)CO	38973765	ZDQRCYCRIRWPDN-PRJMDXOYSA-N	189.211	-1.609	30	10	AAEE	
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C=CCN(CCO)C(=O)CN	220119703	CLCBVJJAGAFJEJ-UHFFFAOYSA-N	158.201	-1.048	30	10	AAEE	
C=C(C)CNC(CO)(CO)CO	232451606	BZKDHHPEQFHUPL-UHFFFAOYSA-N	175.228	-1.132	30	10	AAEE	
N/C(=N\O)N1C[C@H](O)[C@H](O)C1	236215704	WVDVTDKGKBYRSI-ZXZARUISSA-N	161.161	-2.272	30	10	AAEE	
C#CCCC(=O)NCC1(O)CNC1	300716869	HFGSQQPKEFIVQE-UHFFFAOYSA-N	182.223	-1.150	30	10	AAEE	
CO[C@H]1NC[C@@H](C#N)C(=O)N1	306585515	HRQGBMDNZNFMPP-XINAWCOVSA-N	155.157	-1.224	30	10	AAEE	
N/C(=N\O)N1CC[C@H](O)[C@H](CO)C1	306655979	LBISMWNAUXJBBS-WDSKDSINSA-N	189.215	-1.635	30	10	AAEE	
C#CCONC(=O)C1=NNC(=O)C1	307048610	BJXXVXNDMUYEAR-UHFFFAOYSA-N	181.151	-1.457	30	10	AAEE	
C#CCN1C[C@@H]2C(=O)NC(=O)[C@H]2C1	307284780	NNXKFKMKUVYMMA-BQBZGAKWSA-N	178.191	-1.176	30	10	AAEE	
N/N=C(\N)NCCc1noc(O)n1	307367671	OWVKBSAPHLGSIY-UHFFFAOYSA-N	186.175	-1.904	30	10	AAEE	
OC[C@@H]1[C@@H](O)[C@@H](O)CN1CCS	307513579	NWDOANSYOFEIGG-DSYKOEDSSA-N	193.268	-1.686	30	10	AAEE	
CN1CCN(C(=O)CO)C[C@@H]1C#N	307517161	WYMAWLXENWJCSH-ZETCQYMHSA-N	183.211	-1.355	30	10	AAEE	
NCC(=NO)[C@@H](O)[C@H](O)[C@H](O)CO	308030249	SFNVHIXESBYCMT-HSUXUTPPSA-N	194.187	-3.150	30	10	AAEE	
N#CCCNC(=O)CN1C[C@@H](O)CO1	308458216	FKXXSXCPEGMTQE-SSDOTTSWSA-N	199.210	-1.376	30	10	AAEE	
CCOC(=O)C(N)=NOCC(N)=O	393709805	GCDUNNULEUQTOA-UHFFFAOYSA-N	189.171	-1.676	30	10	AAEE	
Cn1nnnc1C#CCCO	606245416	BBPKORXCNUXCKR-UHFFFAOYSA-N	152.157	-1.056	30	10	AAEE	
C#CC[C@@H](N)[C@H](O)Cc1nnnn1C	698747723	ZPSPCHLLXMPIBX-RNFRBKRXSA-N	195.226	-1.536	30	10	AAEE	
N=C(CNC(=O)[C]1C#CNN1)NO	885201979	CHVAOQHWEAWEKM-UHFFFAOYSA-N	182.163	-2.341	30	10	AAEE	
COC(=O)[C-]1N=C(C2CNC2)C#CN1	885614562	TULAHOZZKLWCRT-UHFFFAOYSA-N	192.198	-1.127	30	10	AAEE	
N#CCNC[C@H](O)CNC(=O)C1CC1	1716076559	BVAOTXKGSHKLOI-QMMMGPOBSA-N	197.238	-1.013	30	10	AAEE	
CN(O)C(=O)[C@@H](N)CCC(N)=O	1881620848	UKWFPODKHPVCPE-BYPYZUCNSA-N	175.188	-1.573	30	10	AAEE	
C#C[C@H](C)CNC(=O)CNCCO	1883239093	DUXGKWWUPSSIAC-QMMMGPOBSA-N	184.239	-1.046	30	10	AAEE	
N#CC[C@@H](O)CN(CCN)CCO	1884121264	JSVDVPBIWKCGGT-MRVPVSSYSA-N	187.243	-1.486	30	10	AAEE	
C[C@@H]1C[C@]1(NC(=O)C#CCN)C(=O)O	1885163350	HQKSTTBMRBKUSH-HZGVNTEJSA-N	196.206	-1.072	30	10	AAEE	
C#CCNC(=O)CN1C[C@@H]2C[C@H]1CN2	1887128221	QXXOIVZZZLKMNU-IUCAKERBSA-N	193.250	-1.218	30	10	AAEE	
C#CCN=C1NCCN1CCO	1923828431	ZIZIIYBVASKPAD-UHFFFAOYSA-N	167.212	-1.127	30	10	AAEE	
C#CCN(CCO)[C@@H]1COC[C@@H]1O	1927755009	VLCGVTVGEHDKDY-BDAKNGLRSA-N	185.223	-1.326	30	10	AAEE	
CC#CC(=O)[C@]1(O)COC[C@@H]1N	1930138275	OWEGIPLZCUPUMB-XPUUQOCRSA-N	169.180	-1.333	30	10	AAEE	
C[C@H](CC(N)=O)NCC#CCO	1931305819	DCEDGTYRYGBWJJ-SSDOTTSWSA-N	170.212	-1.164	30	10	AAEE	
C#CC[C@@H](C)NC(=O)[C@@H](N)CO	1931764406	DQAPZHYQUXMAHT-RQJHMYQMSA-N	170.212	-1.166	30	10	AAEE	
N#CCNC(=O)CN(CCN)CCN	1931911518	ANWJUSZVAATIEY-UHFFFAOYSA-N	199.258	-2.154	30	10	AAEE	
CN1C[C@H](O)[C@@H](n2cnc(C#N)n2)C1	1935171898	CCBMUXLELONNFY-BQBZGAKWSA-N	193.210	-1.003	30	10	AAEE	
N#CCNC(=O)C[C@@]1(O)CCNC1	1954508355	JDSBNRRWURZIQY-QMMMGPOBSA-N	183.211	-1.259	30	10	AAEE	
C=C(CO)CN1C[C@@H](O)C[C@@H](O)C1	1954555609	IPUQNMZCJWZILA-DTORHVGOSA-N	187.239	-1.038	30	10	AAEE	
C#CC[C@H](N)C(=O)N[C@H]1C[C@H]1C(=O)O	1955071363	ZZIUXOIXUJRYSQ-VQVTYTSYSA-N	196.206	-1.074	30	10	AAEE	
N#CCNC(=O)C(=O)NC[C@H]1CCN1	1957285992	VFWHZNYUMAKUBZ-ZCFIWIBFSA-N	196.210	-1.896	30	10	AAEE	
C#C[C@@H]1COCCN1C[C@@H](N)CO	2209322710	OXULGNAQXNDIBY-RKDXNWHRSA-N	184.239	-1.360	30	10	AAEE	
O=C(NO)[C@H](O)[C@H](O)CO	5830336	SJYJPXDRLWCEKB-PWNYCUMCSA-N	151.118	-2.794	30	10	AAEE	in-vitro
C[C@@H](N)C(=O)N[C@@H](CS)C(=O)O	8577161	JQDFGZKKXBEANU-DMTCNVIQSA-N	192.240	-1.167	30	10	AAEE	endogenous,in-man
NC1=N[C@@H](S)[C@@H]2N=CNC2=N1	8582045	QODVPPGFYGRVGU-FONMRSAGSA-N	169.213	-1.031	30	10	AAEE	
C#CC(=O)N1CCO[C@@H](CN)C1	82633186	SWIMDHKEOBTWPD-ZETCQYMHSA-N	168.196	-1.194	30	10	AAEE	
C[C@H](C/C(N)=N/O)NC[C@@H](O)CO	85249691	XJFARVDZTQMREB-PHDIDXHHSA-N	191.231	-1.546	30	10	AAEE	
O=C1N[C@H](CO)C[C@@H]2C[C@@]12[N+](=O)[O-]	169554562	ZLRCCEGCKNQUIV-ZDLURKLDSA-N	186.167	-1.097	30	10	AAEE	
O=C[C@@H]1CNC(=O)NC1=O	206457191	HKWMHATYYGETFX-VKHMYHEASA-N	142.114	-1.359	30	10	AAEE	
N#CC1(NC(=O)CNC(N)=O)CC1	306180546	RZVRAYXVSBQNPL-UHFFFAOYSA-N	182.183	-1.173	30	10	AAEE	
N/N=C(\N)N[C@@H]1COC[C@@H]1O	306412536	MIERWVFCFAGKKO-DMTCNVIQSA-N	160.177	-2.476	30	10	AAEE	
C#CC(=O)NCc1nc(=O)o[nH]1	306435963	DIROTIXLBGFFEQ-UHFFFAOYSA-N	167.124	-1.388	30	10	AAEE	
C=C[C@H](O)[C@]12NC(=O)[C@H](C)[C@H]1OC2=O	306472320	SWIGNJVYZCQLAW-HOCYRETQSA-N	197.190	-1.037	30	10	AAEE	
N/C(=N\O)N1C[C@@H](CO)[C@@H](O)C1	306472737	TYEPRRZSDDAUKG-WHFBIAKZSA-N	175.188	-2.025	30	10	AAEE	
NC(=O)[C@]1(O)CCCN(CC=O)C1	306950274	YIOFXIKMAKUJII-QMMMGPOBSA-N	186.211	-1.503	30	10	AAEE	
O[C@H]1[C@H](O)[C@@H](O)[C@@H](S)O[C@H]1O	307422680	SZMPJHNQVGBYBM-XCXLDAFSSA-N	182.197	-2.326	30	10	AAEE	
N#CC[C@@H]1O[C@](O)(CO)[C@H](O)[C@@H]1O	307464682	HGLCSVSMBNQGCQ-BDVNFPICSA-N	189.167	-2.298	30	10	AAEE	
CS(=O)(=O)NCCC(=O)NO	307674021	CAMPZGJJSXBCPA-UHFFFAOYSA-N	182.201	-1.569	30	10	AAEE	
CN1CCNC[C@@H]1C(=O)NCC#N	606255169	PYOLLEFCIIMOIV-SSDOTTSWSA-N	182.227	-1.470	30	10	AAEE	
COCC#CCN1C[C@@H](CO)[C@@H](O)C1	686990914	AJWNUXRQEULHKY-UWVGGRQHSA-N	199.250	-1.079	30	10	AAEE	
C/N=C(/NN)N(C)Cc1cn(C)nn1	690280674	ITQQDCPEHSOXIF-UHFFFAOYSA-N	197.246	-1.304	30	10	AAEE	
C#CCNC(=O)[C@@H](C)NCC#CCO	717447752	SOCVRNGBWSJAQQ-SECBINFHSA-N	194.234	-1.290	30	10	AAEE	
CCNC(=O)CNCC#CCO	717555114	OGRXRDROKRPLAX-UHFFFAOYSA-N	170.212	-1.292	30	10	AAEE	
C#CC[C@H](CO)N[C@H](CN)C(=O)O	717808767	VJVVWESMPYZEOF-RNFRBKRXSA-N	186.211	-1.628	30	10	AAEE	
C#CC[C@@H](O)CN1CC[C@H](N)C1=O	717939170	QIJVVPSZJHBZSY-SFYZADRCSA-N	182.223	-1.070	30	10	AAEE	
C#C[C@@H](CO)NC(=O)c1nonc1N	718144943	UNURZKDXTMADBO-BYPYZUCNSA-N	196.166	-1.624	30	10	AAEE	
C#CCONC(=O)[C@@H]1COC(=O)N1	855606958	SVKBTNYFDGAXSK-YFKPBYRVSA-N	184.151	-1.224	30	10	AAEE	
CN1NC#C[C-]1C(=O)N1CCNCC1	885042621	ZRXXNCDXQLQFRM-UHFFFAOYSA-N	193.230	-1.639	30	10	AAEE	
CN1N=C([C@H](O)C2=C=NNC#C2)NN1	885590783	VKUGYFGDDQTVAH-ZCFIWIBFSA-N	192.182	-2.309	30	10	AAEE	
C[C-]1C#C/C(=N/[C@@H]2COC[C@H]2N)NN1	885687762	VOPXMOGJRKCSIE-HTQZYQBOSA-N	193.230	-1.226	30	10	AAEE	
CN1C#CN[C-]1N1C[C@H](O)[C@@H](CO)C1	885850387	QHTJUOHBUMECMS-SFYZADRCSA-N	196.230	-1.828	30	10	AAEE	
C#CCCN[C@@H](C)CNC(=O)C(N)=O	1567048857	DUWGJJUGWXCGQQ-ZETCQYMHSA-N	197.238	-1.411	30	10	AAEE	
C#CCOCC(=O)NC(N)=O	1880313692	ASIGGMFKMHPEOT-UHFFFAOYSA-N	156.141	-1.169	30	10	AAEE	
C[C@H](C#N)C(=O)NC[C@@H](O)CN	1880913445	SSXNPPGPCOSRST-RITPCOANSA-N	171.200	-1.418	30	10	AAEE	
C=CCNCC(=O)NOCCO	1881151017	ZCBNCWRXWWXWNV-UHFFFAOYSA-N	174.200	-1.198	30	10	AAEE	
C#CCNCC(=O)N1C[C@@H](O)[C@@H]1C	1882463210	WCYCIUKBVDROLF-JGVFFNPUSA-N	182.223	-1.199	30	10	AAEE	
C=C[C@@H](N)C(=O)NC1CN(C(N)=O)C1	1886071225	XRIRYXTURAXCRT-ZCFIWIBFSA-N	198.226	-1.621	30	10	AAEE	
N=C(N)NC(=N)NCCC#CCO	1892492652	HQQKUSHWNDLSHC-UHFFFAOYSA-N	183.215	-1.620	30	10	AAEE	
CN1CCN(C(=O)CON)C[C@H]1C#N	1914915385	QJPNMDGXRWAFGI-SSDOTTSWSA-N	198.226	-1.457	30	10	AAEE	
C#CC1(O)CN(C[C@H]2C[C@H](O)CN2)C1	1917114137	KKQQTFFWAOLEEQ-BDAKNGLRSA-N	196.250	-1.611	30	10	AAEE	
CC#CC(=O)N[C@@H]1CN(C)C[C@H]1O	1928753473	QXGSXAINWKPETO-HTQZYQBOSA-N	182.223	-1.199	30	10	AAEE	
O=C(NO)[C@@H]1[C@@H]2NCCO[C@H]21	1929945147	IDMHXBHISFOXIU-WISUUJSJSA-N	158.157	-1.521	30	10	AAEE	
C#CC1CN(C(=O)[C@H](N)CN(C)C)C1	1930584561	DTZBEBNRQUQNMZ-SECBINFHSA-N	195.266	-1.033	30	10	AAEE	
C#CCN(CC#N)C(=O)C1(N)COC1	1932884755	JKCRPWXKKVUXHQ-UHFFFAOYSA-N	193.206	-1.301	30	10	AAEE	
C#CCNC(=O)CN(CC#C)CCO	1933492445	FMRBRGKMYTZSIT-UHFFFAOYSA-N	194.234	-1.337	30	10	AAEE	
C#CCN(CCO)[C@@H]1CN(C)C[C@H]1O	1935076873	DNSOPOIZYNMJON-NXEZZACHSA-N	198.266	-1.411	30	10	AAEE	
CO[C@@H](C#N)[C@@H](O)CO	1951552142	IYLPFIMCJZWIRI-WHFBIAKZSA-N	131.131	-1.122	30	10	AAEE	
O=C[C@@H](O)[C@@]1(C(=O)O)CCCN1	1953618545	FJGSKOWPBMLFDI-IYSWYEEDSA-N	173.168	-1.247	30	10	AAEE	
NC(=O)C1(O)CN(CC[C@H]2CO2)C1	1954821737	DCGLWKJSDFSHFU-LURJTMIESA-N	186.211	-1.693	30	10	AAEE	
C#CC(=O)N[C@@H]1C[C@H]2C[C@H]1[C@@H](O)[C@@H]2O	1954954021	FOUZNZFOQSXZMI-CTNSIQBBSA-N	195.218	-1.134	30	10	AAEE	
C#CCNCC(=O)N[C@H]1C[C@H]1C(=O)O	1955069852	HPIHTVANJWJZDX-RQJHMYQMSA-N	196.206	-1.202	30	10	AAEE	
C=C[C@H](CO)N=c1nnc(=N)[nH][nH]1	2209172487	FMJGNKRGONYWRM-SCSAIBSYSA-N	182.187	-1.940	30	10	AAEE	
OC[C@H](O)[C@@H]1CCN1C[C@H]1CO1	2241810527	FFIUUZNFMHZBHQ-FXQIFTODSA-N	173.212	-1.187	30	10	AAEE	
N/N=C(/N)N1CCNC(=O)C1	82955155	PROTZLJBEZSKPW-UHFFFAOYSA-N	157.177	-2.393	30	10	AAEE	
N#Cc1cnn(CC[C@H](N)C(=O)O)n1	108304474	SROBCVDQSISOIT-LURJTMIESA-N	195.182	-1.048	30	10	AAEE	
NC(N)=N/C(N)=N/C1(CO)CCCC1	215768103	OFQSEDDJQHWUBY-UHFFFAOYSA-N	199.258	-1.120	30	10	AAEE	
C[C@@H](N[C@H]1CNC(=O)C1)/C(N)=N/O	229155503	SWOAYBGDQFTXFT-RFZPGFLSSA-N	186.215	-1.401	30	10	AAEE	
CC(C)N/C(=N\N)N[C@H]1CNC(=O)C1	229401032	OKFNHSLSKOGESN-ZCFIWIBFSA-N	199.258	-1.308	30	10	AAEE	
O=C(O)CON=C1NCCN1	238614024	UUOGSZKCBALRNA-UHFFFAOYSA-N	159.145	-1.449	30	10	AAEE	
C[C@@H]1O[C@H](O)[C@@H](O)[C@]1(O)C=O	257515826	PSLNNVPHIJQGRF-FSIIMWSLSA-N	162.141	-1.986	30	10	AAEE	
C=C[C@@H](NCC(N)=O)C(=O)OC	301012007	GKMALTQLRTZTJK-RXMQYKEDSA-N	172.184	-1.211	30	10	AAEE	
C/C(=C\C(=O)NO)C(=O)NO	306512502	QAKALWDZUFSSSP-NSCUHMNNSA-N	160.129	-1.057	30	10	AAEE	
CC#CCNC(=O)C(=O)C(=O)O	307024158	VVYRZTHSPALTTF-UHFFFAOYSA-N	169.136	-1.220	30	10	AAEE	
COC(=O)C#C[C@@H](O)[C@@H](C)O	307744305	OIKNYUSXHWRCMU-PHDIDXHHSA-N	158.153	-1.096	30	10	AAEE	
CC(=NN=c1nn[nH][nH]1)C(=O)O	383470634	BJKPCXZDFWHIJG-UHFFFAOYSA-N	170.132	-1.506	30	10	AAEE	
C[C@H](N)C1=N/C(=C2\C#CON2)NO1	642847127	XZOPMOWHHWLSGS-SSMJNKEUSA-N	180.167	-1.068	30	10	AAEE	
COC[C@H](ON)C(=O)NO	710524785	XJPPLLBDVDITJX-VKHMYHEASA-N	150.134	-1.603	30	10	AAEE	
C[C-]1C#CC(C(=O)C2=C=NNN2)=[C]N1	885201371	HIBWRSIDYCLTIH-UHFFFAOYSA-N	186.174	-1.023	30	10	AAEE	
C#C[C@H](C)NC(=O)CN1C#[N+]NN1	885367363	QTKVWBBLBAVEGK-LURJTMIESA-O	180.191	-1.346	30	10	AAEE	
CN1C#C/C(=C2/NC(CCO)=NO2)N1	885666769	QSUVWFRHPLDOHO-SOFGYWHQSA-N	194.194	-1.118	30	10	AAEE	
CN1C#CN[C-]1[C@@H]1NC(=O)CC[C@H]1N	885687601	RWHPVBBEVNAELR-HTRCEHHLSA-N	193.230	-1.465	30	10	AAEE	
CN[C@](C)(C(N)=O)C1=C(C)NC#CN1	885687945	RYLXXCMZBHYKDV-VIFPVBQESA-N	194.238	-1.208	30	10	AAEE	
C[C@](O)(CN1C#CNC1=C=N)C(=O)O	885743294	QLGAHQBRUUSGSP-QMMMGPOBSA-N	195.178	-1.265	30	10	AAEE	
NCC1=C=S=C(CN2C#CNN2)N1	885770711	IBVWVZQHXJOLIC-UHFFFAOYSA-N	195.251	-2.060	30	10	AAEE	
N[C@@H](CO)C1=NO/C(=C2/C#CON2)N1	885799471	SQURRCSHXYRERS-CFISNRRBSA-N	196.166	-2.096	30	10	AAEE	
C=C[C@H](O)C(=O)Nn1ccnn1	1141249767	JRUIFPDELUZJCA-YFKPBYRVSA-N	168.156	-1.105	30	10	AAEE	
C#CC(=O)NC[C@@H](O)C(=O)NC	1183194373	WQGHHUBZQLEAOW-RXMQYKEDSA-N	170.168	-2.157	30	10	AAEE	
NC1(C(=O)NO)CC(CO)C1	1880402455	FIMXXPANINZPBD-UHFFFAOYSA-N	160.173	-1.408	30	10	AAEE	
C=CC1(O)CN(C(=O)CO)C1	1880407102	IANQKOKIKUDNRI-UHFFFAOYSA-N	157.169	-1.262	30	10	AAEE	
C#CC#CCNC[C@@H](O)C(=O)O	1881566179	KXNMJLNUNDOJTA-SSDOTTSWSA-N	167.164	-1.342	30	10	AAEE	
C#CCOCC(=O)NC[C@H](O)CO	1882745661	ZKGVGHNBYKZHAI-ZETCQYMHSA-N	187.195	-1.894	30	10	AAEE	
C#C[C@@H](NC)[C@@H](O)c1nnnn1C	1883447897	PHMSVIDNDBPYTI-PHDIDXHHSA-N	181.199	-1.535	30	10	AAEE	
O=C1O[C@H]2CNC[C@@H]2N1CC#CCO	1884555955	SPJJEVSQWNEPTK-YUMQZZPRSA-N	196.206	-1.225	30	10	AAEE	
C[C@@H](N=C1NC(=O)C(=O)N1)C(C)(C)N	1893527701	LIJDMZDCXWGLLR-SCSAIBSYSA-N	198.226	-1.286	30	10	AAEE	
C#CC(=O)[C@@H](O)[C@@H](CN)OC	1893594958	UJPHAWDTYUYPOW-RNFRBKRXSA-N	157.169	-1.477	30	10	AAEE	
C#CC1(O)CN(C[C@H]2COC[C@@H]2N)C1	1917114325	OLLOYSMRGNYYCD-IUCAKERBSA-N	196.250	-1.360	30	10	AAEE	
C#CCON[C@H]1CN(C)C[C@H]1O	1935075139	CVBDHNBLQAMTDJ-JGVFFNPUSA-N	170.212	-1.184	30	10	AAEE	
C=C(CO)CN1CC(NC(N)=O)C1	1954821145	SOULGRWUSWOFPC-UHFFFAOYSA-N	185.227	-1.113	30	10	AAEE	
CN(CC#CCO)[C@H]1CC(=O)NC1=O	1956858087	KFCLNNRPVMDOLI-ZETCQYMHSA-N	196.206	-1.671	30	10	AAEE	
CCC#C[C@H](N)[C@H](O)c1nnn(C)n1	2209464947	YQVVHQFIBYOVGH-BQBZGAKWSA-N	195.226	-1.016	30	10	AAEE	
OC[C@H](O)[C@@H](O)[C@H](O)/C=N/O	4783296	OKDOWAAKOUUJPX-UDRMVPDUSA-N	165.145	-2.479	30	10	AAEE	
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C#CCNC(=O)C[C@@H](O)C(N)=O	308092451	VDZSDEQJYNYANO-RXMQYKEDSA-N	170.168	-2.028	30	10	AAEE	
CCNN=C[C@H](O)[C@H](O)[C@@H](O)CO	379350809	VDBMVQZLWCXKTG-ACZMJKKPSA-N	192.215	-2.343	30	10	AAEE	
C#C[C@@H](O)[C@@H]1Cn2cnnc2CN1	575486989	JFYXBVHPXPEJAU-NKWVEPMBSA-N	178.195	-1.256	30	10	AAEE	
COCC#CCN1C[C@@H](O)[C@@H](CO)C1	686990912	AJWNUXRQEULHKY-NXEZZACHSA-N	199.250	-1.079	30	10	AAEE	
C#CCOC(=O)NC[C@H]1CNC[C@@H]1O	705671512	FWWVPQXFYLWWQE-SFYZADRCSA-N	198.222	-1.074	30	10	AAEE	
N#CCN1CC[C@@H](O)[C@H](O)C1	710005830	FXPOMRDJBJOADP-RNFRBKRXSA-N	156.185	-1.063	30	10	AAEE	
C=C[C@@H](CO)N[C@@H](CN)C(=O)O	717505751	UONRQJYMFZNFMI-WDSKDSINSA-N	174.200	-1.465	30	10	AAEE	
C#CC[C@H](O)CNC(=O)[C@H](N)CC#C	717915959	KJNCJINAUFCOOS-DTWKUNHWSA-N	194.234	-1.163	30	10	AAEE	
OCC(CO)(CO)NCC[C@@H]1CO1	718560519	BIQQFOUBAUFWPX-SSDOTTSWSA-N	191.227	-1.919	30	10	AAEE	
N[C@H]1CCC[C@H]1N=C1NC(=O)C(=O)N1	722124414	OUONWERFWIFDKC-CRCLSJGQSA-N	196.210	-1.532	30	10	AAEE	
O=C1C#C[C](CN[C@H]2CCNC2)NN1	885211112	QVBXMONOZZKOHS-ZETCQYMHSA-N	193.230	-1.892	30	10	AAEE	
O[C@@H]1CCOC[C@H]1OC[C]1NC#CN1	885218087	RNNNGZRYILCJAL-HTQZYQBOSA-N	197.214	-1.247	30	10	AAEE	
C[C@@H](N)C1=C=[N+]([C@H](C)C(N)=O)NN1	885429549	KAKHFNLIXHNPKO-RFZPGFLSSA-O	184.223	-2.204	30	10	AAEE	
NCC[C-]1NN/C(=C2\C#CC#CN2)O1	885558044	ILMPCTSQBWQVBE-CLFYSBASSA-N	189.198	-1.314	30	10	AAEE	
C[C@H](N)[C-]1N/C(=C2\C#CC#CN2)NO1	885558523	POZZZAGEELGXDL-WXIAHEHCSA-N	189.198	-1.316	30	10	AAEE	
C=C[C@@H](C)NC(=O)[C-]1C#CC(=O)NN1	885613949	RJGILGJDQRTHSY-ZCFIWIBFSA-N	192.198	-1.153	30	10	AAEE	
O=C(NC[C@@H]1CCCN1)[C-]1C#CON1	885753167	RJWQGAZMNSSGHQ-ZETCQYMHSA-N	194.214	-1.118	30	10	AAEE	
C#CCCN1C[C@H](O)[C@H](O)[C@H]1CO	1877828129	VYCZYXJVYHBLJO-HRDYMLBCSA-N	185.223	-1.592	30	10	AAEE	
C=C[C@@H](N=c1nn[nH]n1C)C(=O)O	1882517882	HWQKFPQWAAWMPN-SCSAIBSYSA-N	183.171	-1.317	30	10	AAEE	
C[C@H](C#N)CNC(=O)[C@@H](N)CCO	1883272151	NMCFJGCCWFKONL-RQJHMYQMSA-N	185.227	-1.028	30	10	AAEE	
C=C[C@H](O)CN1CC[C@H](O)[C@H](O)C1	1883340128	MSBMFSXBFVLMQJ-XHNCKOQMSA-N	187.239	-1.039	30	10	AAEE	
O=C(CS)N1CC([C@@H](O)CO)C1	1887280213	AHDMPOUPKXQCJP-LURJTMIESA-N	191.252	-1.272	30	10	AAEE	
COC(=O)C(=O)NCCC#CCO	1892462966	AEBNJTUADXCNEG-UHFFFAOYSA-N	185.179	-1.339	30	10	AAEE	
CN(CC(N)=O)C(=O)C#CC(C)(C)N	1902198374	QYAFPITUDMILAX-UHFFFAOYSA-N	197.238	-1.329	30	10	AAEE	
N#CCCS(=O)(=O)NOCCN	1925861271	GKVAZMCSIPTVHC-UHFFFAOYSA-N	193.228	-1.290	30	10	AAEE	
N#CCNC(=O)[C@@H]1[C@H]2NCCO[C@@H]21	1929944050	ATXJELSHQXMLRK-FSDSQADBSA-N	181.195	-1.387	30	10	AAEE	
CN(CC#CCO)CC(CO)CO	1934394863	DGLQGHPGCMHHEC-UHFFFAOYSA-N	187.239	-1.485	30	10	AAEE	
CO[C@@H](C(=O)O)[C@H](N)C#N	1951495948	MGSMTTZVPQGNTO-QWWZWVQMSA-N	144.130	-1.063	30	10	AAEE	
O=CCN1C[C@H]2C[C@H]1[C@H](O)[C@@H]2O	1953513457	TVCWVAQOONNFPB-CWKFCGSDSA-N	171.196	-1.389	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H](N)[C@@H](C)O	1954259486	XCQBTKNZSNDOHR-FSDSQADBSA-N	186.211	-2.195	30	10	AAEE	
O=C(CS)N1CC[C@H]1[C@H](O)CO	2241825513	OWUZRNXFGPYELM-NTSWFWBYSA-N	191.252	-1.130	30	10	AAEE	
N/C(=N\S(N)(=O)=O)N1CCCC1	95921407	RHOZLXBMABFVBY-UHFFFAOYSA-N	192.244	-1.400	30	10	AAEE	in-vitro
OC[C@H]1O[C@H](O)[C@H](S)[C@@H](O)[C@@H]1O	143766191	PUWSGNUNXQAYLM-DVKNGEFBSA-N	196.224	-2.284	30	10	AAEE	
CNS(=O)(=O)N[C@H](C)C#N	160521761	JPKDQPQKCCSUOU-SCSAIBSYSA-N	163.202	-1.048	30	10	AAEE	
N/N=C(\N)NCc1csc(=O)[nH]1	231707039	NRUCHMBQODIQKU-UHFFFAOYSA-N	187.228	-1.286	30	10	AAEE	
C#C[C@H](C)NC[C@@H](N)C(N)=O	235506717	KZHONPOPTUGEIM-NTSWFWBYSA-N	155.201	-1.590	30	10	AAEE	
N#C[C@H]1[C@@H](C(=O)O)[C@@H]1[C@@H](N)C(=O)O	238610261	RVMTXBZZOHIAQW-TXICZTDVSA-N	184.151	-1.131	30	10	AAEE	
CO[C@H](C=O)[C@H](OC)[C@@H](O)[C@H](C)O	255996660	QGQQTJFIYNGSEU-YWIQKCBGSA-N	192.211	-1.043	30	10	AAEE	
O=CCN1CCN(C=O)CC1	258781822	ZWAPGKYHBIJHGB-UHFFFAOYSA-N	156.185	-1.041	30	10	AAEE	
CN1C(=O)CS(=O)(=O)C[C@@H]1C#N	259863613	AWCXMNAXNSVNMG-YFKPBYRVSA-N	188.208	-1.235	30	10	AAEE	
N/C(CN[C@@H]1COC[C@@H]1O)=N\O	307040943	KARDGOXQUUVHCZ-UHNVWZDZSA-N	175.188	-1.918	30	10	AAEE	
NC[C@@H](O)CC(=NO)C(=O)O	307861626	LRXIHGULRCOXMN-VKHMYHEASA-N	162.145	-1.389	30	10	AAEE	
NCC#CC(=O)N[C@]1(CO)CCOC1	717567647	IMVPTHVIRAPMMU-VIFPVBQESA-N	198.222	-1.784	30	10	AAEE	
C#C[C@H](CO)NC(=O)C1(N)CC1	718141634	ODOCYJKIHKFPOD-ZCFIWIBFSA-N	168.196	-1.412	30	10	AAEE	
C#C[C@H](CO)NC(=O)C[C@@H](O)CN	718209388	HRSAUDRNGGBAIS-RNFRBKRXSA-N	186.211	-2.194	30	10	AAEE	
C#C[C@H](CO)NC(=O)c1ncnn1C	883128326	BRNJORVUNAZCPZ-ZCFIWIBFSA-N	194.194	-1.461	30	10	AAEE	
NC[C]1NC#CN1[C-]1NC#CNC1=O	885205776	SOATXOMMKRBAIR-UHFFFAOYSA-N	189.178	-2.615	30	10	AAEE	
C[C@@H](N)CC(=O)N=C1C#C[C](O)NN1	885215341	UZOQDMWUBXFVDX-RXMQYKEDSA-N	195.202	-1.378	30	10	AAEE	
C[C@@H]1C[C@@H]1NC(=O)[C-]1C#CC(=O)NN1	885613866	FFPQOZUOINNAKW-VDTYLAMSSA-N	192.198	-1.319	30	10	AAEE	
C[C@H](C=O)N(C)C(=O)[C-]1C#CNN1C	885767575	FCHZHAZNKYTYPG-SSDOTTSWSA-N	194.214	-1.025	30	10	AAEE	
C[C@@H](CN)NC(=O)[C-]1C#CC(=O)NN1	885803161	VZSYFMOZUVBEMZ-YFKPBYRVSA-N	195.202	-2.380	30	10	AAEE	
C[C@@H](C(=O)O)N(C)C(=O)[C-]1C#CON1	885890106	UDIDMJJIRCIWKS-YFKPBYRVSA-N	197.170	-1.054	30	10	AAEE	
C[C@@H](NC(=O)[C@H](O)C=O)C(=O)O	1866087379	CQSPTSRCQHYDBP-QWWZWVQMSA-N	175.140	-1.865	30	10	AAEE	
C=C1CON(C(=O)[C@H](O)CN)C1	1880590824	NDWKFEBUCJXXMA-ZCFIWIBFSA-N	172.184	-1.364	30	10	AAEE	
C[C@]1(CNCC#CCO)CC(=O)N1	1884199792	LEIAUULQOICVDF-SECBINFHSA-N	182.223	-1.150	30	10	AAEE	
NCC#CC(=O)N1C[C@@H]2[C@@H](CO)[C@@H]2C1	1885723789	GCKALZGUJYKEKI-BRPSZJMVSA-N	194.234	-1.355	30	10	AAEE	
N#CCC1CN(C(=O)[C@H](CN)CO)C1	1887255063	XPWBFHCNRWWSPY-MRVPVSSYSA-N	197.238	-1.074	30	10	AAEE	
C#CCN(CC#N)C(=O)[C@@H](CN)CO	1887260364	RLLRVQLMDUKKHH-QMMMGPOBSA-N	195.222	-1.461	30	10	AAEE	
O=C(CN1CCC(O)CC1)NO	1923813944	VQSBYEZTIWKXNZ-UHFFFAOYSA-N	174.200	-1.052	30	10	AAEE	
COC[C@@](O)(C=O)CN	1929812482	RXVGRMPLXFKSDS-YFKPBYRVSA-N	133.147	-1.479	30	10	AAEE	
O=C(O)C1=NO[C@H](C(=O)NO)C1	1953471792	RYXZIKWDZHIFFG-VKHMYHEASA-N	174.112	-1.279	30	10	AAEE	
CCC#CCNC(C(N)=O)C(N)=O	1954181512	UCGFWZOKEPCSNS-UHFFFAOYSA-N	183.211	-1.671	30	10	AAEE	
C#CC1(NC(=O)[C@@H](N)CCO)CC1	2241867712	WLIUFJGWEOYFGZ-ZETCQYMHSA-N	182.223	-1.022	30	10	AAEE	
O=CCN1CC(O)(C(F)(F)CO)C1	2242122626	UPEQJSKUEKZTKZ-UHFFFAOYSA-N	195.165	-1.140	30	10	AAEE	
C#CCCN1C[C@H](O)[C@H](O)[C@@H](CO)C1	2242189888	PAWQIXOYEGQDOZ-KXUCPTDWSA-N	199.250	-1.344	30	10	AAEE	
C#CC(CO)(CO)NC[C@@H]1CCCN1	2242288228	GQWUBJZGKNLHBL-VIFPVBQESA-N	198.266	-1.315	30	10	AAEE	
C[C@H](N)C(=O)NCC#N	40859970	WKZYMIJMVHPVRU-BYPYZUCNSA-N	127.147	-1.027	30	10	AAEE	
C[C@](O)(CO)CN/C(N)=N/N	85255408	CMFUWSXAFLOWGN-RXMQYKEDSA-N	162.193	-2.492	30	10	AAEE	
CO[C@H]1O[C@@H](CO)C(=O)C(O)=C1N	103558894	PGPWSSLGKKKBAR-NOWQDGDBSA-N	189.167	-1.353	30	10	AAEE	
CO[C@H]([C@H](O)C=O)[C@@H](O)[C@H](O)CO	105286032	RMTFNDVZYPHUEF-MVIOUDGNSA-N	194.183	-2.725	30	10	AAEE	
CC(CO)(CO)NC/C(N)=N/O	129258996	IEAGHWFXZCLWFN-UHFFFAOYSA-N	177.204	-1.934	30	10	AAEE	
COC[C@H](C=O)O[C@@H](C=O)CO	238329495	ZZISHTOSADPNQV-BQBZGAKWSA-N	176.168	-1.223	30	10	AAEE	
CO[C@@H]1O[C@H](C=O)[C@@H](C)[C@H](O)[C@H]1O	306632923	CWZYKWVYDJVEQL-JAJWTYFOSA-N	190.195	-1.086	30	10	AAEE	
N#C[C@@]12[C@H]3[C@@H](O)[C@H]1[C@H]2[C@@H](O)[C@H]3O	306970723	UHCFTKFMHDQNGB-WHNFDTJWSA-N	167.164	-1.532	30	10	AAEE	
O=C[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	307598296	OTIVWTQFQXQFRI-REQIZBSHSA-N	192.167	-2.972	30	10	AAEE	
CC(=O)N[C@@H]([C@H](O)C=O)[C@@H](C)O	307915365	YKZJWXNJUUALKX-QPPQHZFASA-N	175.184	-1.568	30	10	AAEE	
O=c1nc(C=NO)nc(O)[nH]1	383481715	ZZXGZLHVBVRGJQ-UHFFFAOYSA-N	156.101	-1.321	30	10	AAEE	
C#CCONC(=O)C1=C=C(N)ON1	642835104	VQUIXJPPUKGRON-UHFFFAOYSA-N	181.151	-1.515	30	10	AAEE	
C=CC[C@@H](N)C(=O)N[C@H]1CCNC1=O	693959748	OIEYSQFCBATNEP-RQJHMYQMSA-N	197.238	-1.106	30	10	AAEE	
COC[C@](N)(C#N)CN	708745611	CVVFXIKVVLJXHQ-RXMQYKEDSA-N	129.163	-1.187	30	10	AAEE	
O=C(N[C@@H]1CNOC1)[C]1C#CNN1	885201821	IOXJCQCVBJQXGY-RXMQYKEDSA-N	181.175	-2.393	30	10	AAEE	
C[C@H]1NCC[C@H]1NC(=O)[C]1C#CNN1	885210594	AKWPSCCNPDUCEB-RNFRBKRXSA-N	193.230	-1.546	30	10	AAEE	
N=C=C1NC(N2NC#CN2)=C=C=C1N	885493998	OZYFCNYVIZHGHE-UHFFFAOYSA-N	186.178	-1.597	30	10	AAEE	
CN1NNN/C1=C1\C#CC#C[C-]1C=O	885520268	CKRABVMBAYPFBN-HJWRWDBZSA-N	187.182	-1.549	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H]1CCNC1=O	1329322617	WLMYRYBDJSEZJV-BQBZGAKWSA-N	196.206	-1.767	30	10	AAEE	
Cn1ncc(C(=O)N[C@H](C#N)CO)n1	1468042842	DZNZNTSYKNDVNZ-RXMQYKEDSA-N	195.182	-1.571	30	10	AAEE	
C=CCNC[C@H](C)NC(=O)C(N)=O	1498101861	RNBOVPGCMMIWHR-LURJTMIESA-N	185.227	-1.248	30	10	AAEE	
C=C[C@H](O)[C@H](N)C1CS(=O)(=O)C1	1881414268	VKBIPQRGMKPVFV-NKWVEPMBSA-N	191.252	-1.095	30	10	AAEE	
C#CCN1CCNC(=O)[C@H]1C(N)=O	1882586885	HANSZVXERWPBHT-ZCFIWIBFSA-N	181.195	-2.095	30	10	AAEE	
CC(=O)NCCNC[C@H](O)CC#N	1884124122	WQXQWBJBPOSOAZ-MRVPVSSYSA-N	185.227	-1.013	30	10	AAEE	
C[C@H](N)[C@@H](O)C(=O)N(CC#N)CC#N	1884555072	JMTWVIRRUSCMMP-NKWVEPMBSA-N	196.210	-1.430	30	10	AAEE	
C#CCONC(=O)C1(CN)CC(O)C1	1887283451	ORZXNRSLIZGZOP-UHFFFAOYSA-N	198.222	-1.233	30	10	AAEE	
C[C@@H](N)C#CC(=O)NCC#CCCO	1889815826	COYUIRWZXTZLTJ-SECBINFHSA-N	194.234	-1.161	30	10	AAEE	
C[C@@H](N)C#CC(=O)NCCCN	1889816461	KCEAKVFMFSQLKS-SSDOTTSWSA-N	169.228	-1.198	30	10	AAEE	
N#CC[C@H](O)CN1CCNC[C@@H]1CO	1903899448	NWKTVWLVMWPIIV-BDAKNGLRSA-N	199.254	-1.473	30	10	AAEE	
C#CCNCC(=O)N[C@@H]1C[C@H]1N	1923838398	ZVKGKUQMOPDDIA-RNFRBKRXSA-N	167.212	-1.575	30	10	AAEE	
CC#CC(=O)N[C@@H]1COC[C@@H]1N	1930403294	MYDPYAWAUUUWAF-NKWVEPMBSA-N	168.196	-1.148	30	10	AAEE	
NCC#CC(=O)N[C@H](CO)C1CC1	1930729015	PAGNTFGDJGXQKG-MRVPVSSYSA-N	182.223	-1.164	30	10	AAEE	
C#CCN(CCO)[C@@H]1CN(C)C[C@@H]1O	1935085671	DNSOPOIZYNMJON-ZJUUUORDSA-N	198.266	-1.411	30	10	AAEE	
C#CCONC(=O)[C@@H](N)[C@H](C)O	1953766351	MTRWEZIRLFOAFC-WDSKDSINSA-N	172.184	-1.625	30	10	AAEE	
CNC[C@H](O)CN(C)C(=O)CC#N	1954222837	FGEYACALCWRQHG-ZETCQYMHSA-N	185.227	-1.061	30	10	AAEE	
C#CCN(OC)[C@@H]1CNC[C@@H]1O	2241803148	KIQRZIOSUTVOBS-SFYZADRCSA-N	170.212	-1.184	30	10	AAEE	
N#C[C@H](NC(N)=O)C(N)=O	1723933	PVCDOWQWFDWKHD-REOHCLBHSA-N	142.118	-1.968	30	10	AAEE	
N[C@@H](CC(=O)O)C(=O)NO	4096026	GBEKONQCRZCCRM-REOHCLBHSA-N	148.118	-1.706	30	10	AAEE	in-vitro
O=C(C[C@H](O)P(=O)(O)O)NO	28820461	IXTLPXIJEWXYCB-GSVOUGTGSA-N	185.072	-1.622	30	10	AAEE	
NC(N)=NC/C=C/[C@@H](N)C(=O)O	38865280	ZOOMBJWAHOJNHU-ROFOPDMZSA-N	172.188	-1.772	30	10	AAEE	
O=C[C@@H](O)C[C@H](O)CO	59220515	GKHJPQPGKIAEJO-WHFBIAKZSA-N	134.131	-1.711	30	10	AAEE	
C[C@H](C#N)NCC(=O)N1CCNCC1	82637949	DPGAFGMAQPRUCZ-MRVPVSSYSA-N	196.254	-1.080	30	10	AAEE	
N/N=C(/N)SCCC(N)=O	83589531	KMAWSCCSNPURHF-UHFFFAOYSA-N	162.218	-1.217	30	10	AAEE	
C#C[C@@H](O)C#C[C@H](O)C#C	166171275	LDLUPAHOKLTPSR-HTQZYQBOSA-N	134.134	-1.022	30	10	AAEE	
CNC(=O)O/N=C(/C#N)C(N)=O	205496025	WYSXLZYOEIQQKG-OQFOIZHKSA-N	170.128	-1.293	30	10	AAEE	
N/C(=N\O)N[C@H]1CNC(=O)C1	229369194	QANNIUYLSHDXIT-GSVOUGTGSA-N	158.161	-1.832	30	10	AAEE	
N#C[C@H]1[C@H](O)[C@H](O)C[C@H]1N	307547541	BGKUEJSUUJRRRR-KAZBKCHUSA-N	142.158	-1.421	30	10	AAEE	
C[C@H](O)[C@H](O)[C@H](O)[C@H](C)C=O	307740158	NCXVTEHKPLXJRK-UCROKIRRSA-N	162.185	-1.076	30	10	AAEE	
ON=C1CO[C@H]2O[C@H]1[C@H](O)[C@H]2O	308003528	CASBLKIZSYAREY-KAZBKCHUSA-N	175.140	-1.707	30	10	AAEE	
CN(C)C1CN(C(=O)C#CCN)C1	642872151	PSRNTAFRIPSNEX-UHFFFAOYSA-N	181.239	-1.279	30	10	AAEE	
NC1(CN=C2NC(=O)C(=O)N2)CCC1	722120728	SARQWKJBKLKZIQ-UHFFFAOYSA-N	196.210	-1.530	30	10	AAEE	
C[C@@H]1CNC[C@@H]1/N=C1/NC#CN[C]1O	885210852	MHIIACFVYPPPPF-RQJHMYQMSA-N	193.230	-1.034	30	10	AAEE	
C[C@]1(NC[C]2C#CNN2)CCOC1=O	885213096	LEYCSHUQGOQHGG-VIFPVBQESA-N	194.214	-1.118	30	10	AAEE	
CC[C@](C)(N)C(=O)C1=C=[N+](C)NN1	885409439	QUQIFWPXEWOTKF-QMMMGPOBSA-N	183.235	-1.098	30	10	AAEE	
CN1N=C=C(CN2C#CN[C-]2C=O)N1	885572992	CBKFLLQLXYTXPV-UHFFFAOYSA-N	190.186	-1.583	30	10	AAEE	
C[C@@H](N)CNC(=O)[C-]1C#CC(=O)NN1	885803139	SRTZTNLINVNLOI-RXMQYKEDSA-N	195.202	-2.380	30	10	AAEE	
Cn1cnc(C(=O)N[C@@H](C#N)CO)n1	1627544224	TWHGIFYJMWVCMF-YFKPBYRVSA-N	195.182	-1.571	30	10	AAEE	
C#C[C@@]1(O)CCN(C(=O)[C@@H](O)CN)C1	1884508596	QGIIXELPJRZVQV-IONNQARKSA-N	198.222	-2.097	30	10	AAEE	
CNOCC(=O)NCCC#CCO	1892497911	YJXMYMNVXVSREV-UHFFFAOYSA-N	186.211	-1.361	30	10	AAEE	
N#CCONC(=O)C[C@H](N)C(=O)O	1913944759	VSVZFCAAPIJDHW-BYPYZUCNSA-N	187.155	-1.640	30	10	AAEE	
C#CCOC1CN(C[C@@H](N)C(N)=O)C1	1929066338	LBFYBSJRMGWDSM-MRVPVSSYSA-N	197.238	-1.867	30	10	AAEE	
CN(O)C(=O)[C@@H]1[C@@H]2NCCO[C@@H]21	1929942202	MRCNAIOEHLFHFE-NGJCXOISSA-N	172.184	-1.179	30	10	AAEE	
CN1CC(NCC#CCO)C1	1934388884	HYPZRUQSMNFWIH-UHFFFAOYSA-N	154.213	-1.114	30	10	AAEE	
C#CCON[C@H]1CN(C)C[C@@H]1O	1935072605	CVBDHNBLQAMTDJ-YUMQZZPRSA-N	170.212	-1.184	30	10	AAEE	
C#CC#CCNC(=O)[C@@H](N)[C@H](C)O	1954255994	HAEHXEVGHOSDPD-YUMQZZPRSA-N	180.207	-1.553	30	10	AAEE	
O=C(O)CN(O)C(=O)c1nc[nH]n1	1954698518	RIUKQOPMIFSMBY-UHFFFAOYSA-N	186.127	-1.279	30	10	AAEE	
CNOCC(=O)N(O)CCC(=O)O	1954721759	PRQNVWAMKLEWNT-UHFFFAOYSA-N	192.171	-1.170	30	10	AAEE	
C=CCNC(=O)CNC(=O)[C@@H]1C[C@H]1N	1955098585	WNSKSUPDPPTLKU-RNFRBKRXSA-N	197.238	-1.248	30	10	AAEE	
C=C1C[C@@H]1CNC(=O)CNC(=O)CN	1955308251	LNJISCDPTNPESC-SSDOTTSWSA-N	197.238	-1.246	30	10	AAEE	
C#CC1(O)CN(C[C@@H](N)C2COC2)C1	1955598594	QRCYEQRVGGNGSM-SECBINFHSA-N	196.250	-1.360	30	10	AAEE	
N#CCNC(=O)C(=O)N1CC[C@H](N)C1	1957289769	OAMCEWICXFQQJK-LURJTMIESA-N	196.210	-1.814	30	10	AAEE	
COCC#C[C@H](NN)c1cnn(C)n1	2209736568	MQDXZEGKQVUWSI-ZETCQYMHSA-N	195.226	-1.031	30	10	AAEE	
NS(=O)(=O)/N=C1\NCCS1	39121671	CFSSYZATGDLVQN-UHFFFAOYSA-N	181.242	-1.118	30	10	AAEE	in-vitro
C[C@H](C#N)C(=O)N1CC(=O)NC(=O)C1	85086419	MZYAPLUQHBACMH-RXMQYKEDSA-N	195.178	-1.369	30	10	AAEE	
N[C@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O	117691613	FOEXHEVNPRRHDY-BGPJRJDNSA-N	179.172	-3.412	30	10	AAEE	
CC(C)NC(=O)CCN/C(N)=N/N	163502202	JJKLOSQOMOXITL-UHFFFAOYSA-N	187.247	-1.321	30	10	AAEE	
C#CCn1cc(C=O)c(=O)[nH]c1=O	169402475	OEQNEGRYGIENMO-UHFFFAOYSA-N	178.147	-1.018	30	10	AAEE	
C#CCCNC[C@@H](N)C(N)=O	236308939	PUYHFKMAYUIFOQ-ZCFIWIBFSA-N	155.201	-1.588	30	10	AAEE	
C[C@H](O)C1=CC(=O)[C@H](O)[C@H]1O	257459964	JYDDAHDSJLLHSV-ZIMNBKJVSA-N	158.153	-1.402	30	10	AAEE	
CC#CC(=O)N1CCNC[C@@H](O)C1	306188053	MSKDKMWKATVFRT-MRVPVSSYSA-N	182.223	-1.198	30	10	AAEE	
N[C@H]1[C@H](O)[C@@H](N)[C@@H](O)[C@H](S)[C@@H]1O	306306527	MOSZCBUUFPCRPZ-ZIQZFLOESA-N	194.256	-2.964	30	10	AAEE	
C#CCN1CC(=O)N(C)C(=O)C1	306480250	FNEJZTXHRKUPRU-UHFFFAOYSA-N	166.180	-1.080	30	10	AAEE	
C#CC(=O)NC[C@@H]1C[C@@H](O)CN1C	307197601	WJIBAZBGIBJZOB-JGVFFNPUSA-N	182.223	-1.199	30	10	AAEE	
COCCC(N)=NOCC(N)=O	307983885	QKGBEGYNLYOZGS-UHFFFAOYSA-N	175.188	-1.203	30	10	AAEE	
C=CCCN(CC(N)=O)CC(N)=O	308387480	VQLKKQVAEHTUIC-UHFFFAOYSA-N	185.227	-1.165	30	10	AAEE	
N#CCNC(=O)[C@H](CO)NC(N)=O	308411839	ORBUVEHBJDVWBS-BYPYZUCNSA-N	186.171	-2.345	30	10	AAEE	
C=CCN1C[C@@H](C(N)=O)[C@H](C(N)=O)C1	639839250	HNNNPICXZXBRLH-RNFRBKRXSA-N	197.238	-1.309	30	10	AAEE	
CN1C#C[C-](C(=O)N2CC(O)C2)N1	642816083	DWHQXRIMKGMXFV-UHFFFAOYSA-N	180.187	-1.868	30	10	AAEE	
CCN(O)C(=O)C[C@@H](O)CN	703359448	RFQCTLHHOOHONC-RXMQYKEDSA-N	162.189	-1.066	30	10	AAEE	
C#CCNC(=O)CN(C)[C@H](C)C(N)=O	711185856	WZZDSLFDESCBLW-SSDOTTSWSA-N	197.238	-1.459	30	10	AAEE	
N[C@H](C=O)[C@H](O)[C@H](O)[C@H](O)CF	713354833	BROXBTYNQQOYDG-ARQDHWQXSA-N	181.163	-2.435	30	10	AAEE	
CC#CC[C@@H](CO)NC[C@H](O)CO	717711565	XQWPFJFYOZYWRO-IUCAKERBSA-N	187.239	-1.297	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H]1CNC[C@@H]1C	718150326	LSDMAXISRGKFGK-DJLDLDEBSA-N	196.250	-1.048	30	10	AAEE	
CS(=O)(=O)C1=C(CN)C#CNN1	885505448	QPKCTKULLJQTID-UHFFFAOYSA-N	187.224	-1.730	30	10	AAEE	
C=CC[C@H](CO)NC(=O)C(N)=O	1335990052	HHWHDQMAVQHLOU-RXMQYKEDSA-N	172.184	-1.475	30	10	AAEE	
C=C[C@H](O)C(=O)N[C@H]1CCNC1=O	1347895953	SGHDMMZGPQPLBS-WDSKDSINSA-N	184.195	-1.462	30	10	AAEE	
C=CCNC[C@@H](C)CNC(=O)C(N)=O	1495731642	RIKXJKIVGZZOJI-SSDOTTSWSA-N	199.254	-1.000	30	10	AAEE	
O=C[C@@H](O)C(=O)NCCc1cnc[nH]1	1866087554	PGTULZQFMYULSZ-SSDOTTSWSA-N	197.194	-1.372	30	10	AAEE	
CCN(O)C(=O)[C@@H]1NC[C@@H](O)[C@H]1O	1877846738	SHQNXPDXQGRXQO-HSUXUTPPSA-N	190.199	-2.082	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H](C)C(N)=O	1880950739	JTEUFBJTZQOKMD-RFZPGFLSSA-N	171.200	-1.510	30	10	AAEE	
C#C[C@@H](C)CNC(=O)[C@@H](O)CN	1881246036	QQHAAABKRGECQC-RQJHMYQMSA-N	170.212	-1.309	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H]1CONC1=O	1882534423	MTHVBBSTRLZDPW-UHNVWZDZSA-N	185.183	-1.954	30	10	AAEE	
CN=C(NN)N(C)Cc1ncn(C)n1	1885120878	KRICPLUXACBIAE-UHFFFAOYSA-N	197.246	-1.304	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@H]1CCC(=O)NC1	1886065584	BIJSRIZKLDSZMH-BQBZGAKWSA-N	197.238	-1.106	30	10	AAEE	
C[C@H](N)C#CC(=O)NCCOC(=N)O	1889815615	AWXNHJSLDBXNCL-LURJTMIESA-N	199.210	-1.037	30	10	AAEE	
NCC#CC(=O)NC1(CO)CC(O)C1	1890901125	WLGKNQLAJDHNQZ-UHFFFAOYSA-N	198.222	-2.050	30	10	AAEE	
C=C[C@@H](O)CN1C(=O)CN(C)CC1=O	1891341893	KYLFGPFMUFGUOX-SSDOTTSWSA-N	198.222	-1.166	30	10	AAEE	
C[C@]1(O)CN(CC#CCO)CC[C@H]1O	1901185077	PFPBGBCTWYBNCV-ZJUUUORDSA-N	199.250	-1.200	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@@H](CN)OC)C1	1917125918	VUNYUDGKEWILDB-SSDOTTSWSA-N	198.222	-1.833	30	10	AAEE	
O=C1C[C@H](C(=O)NO)CNN1	1923807982	MMHYBIFTDNJZOB-VKHMYHEASA-N	159.145	-1.868	30	10	AAEE	
C#CCCN=C1NC[C@@H](CO)N1	1923830813	HDKFRCKJDBKKPX-ZETCQYMHSA-N	167.212	-1.081	30	10	AAEE	
CN[C@]1(C(=O)NOCC#N)CCOC1	1930355490	RZCYHXYJFKMYKO-MRVPVSSYSA-N	199.210	-1.064	30	10	AAEE	
C#CC(=O)N1CCOC[C@H]1CN	1932665092	TZKYMBYVPMWHCX-SSDOTTSWSA-N	168.196	-1.194	30	10	AAEE	
NCc1cc(C(=O)NO)n[nH]1	1953242185	ZGAWPGSIRHPTKZ-UHFFFAOYSA-N	156.145	-1.013	30	10	AAEE	
O=CCN1C[C@H](O)[C@H]2COC[C@H]21	1953461347	YNOXJUQIGBMNNA-RNJXMRFFSA-N	171.196	-1.123	30	10	AAEE	
C#CC1(F)CN(C[C@H](N)C(N)=O)C1	1954084741	OEQNOKBRUBXWBL-LURJTMIESA-N	185.202	-1.544	30	10	AAEE	
C#C[C@@H](C)OC(=O)[C@H](N)CC(N)=O	1954415254	LQGHAGFRYPAWJZ-PHDIDXHHSA-N	184.195	-1.246	30	10	AAEE	
O=CCN1CCN2C(=O)NC(=O)[C@@H]2C1	1956854996	JJTONJCZLVAHEU-LURJTMIESA-N	197.194	-1.579	30	10	AAEE	
C#CC#CCNC(=O)[C@@H](COC)ON	1957140489	NEDSLMQDDVNKQP-MRVPVSSYSA-N	196.206	-1.356	30	10	AAEE	
NCC#CC(=O)N[C@H]1CCOC1=O	2241871211	DEDWIRHPYLSIOL-LURJTMIESA-N	182.179	-1.620	30	10	AAEE	
C[C@](O)(Cn1cnc(C#N)n1)C(=O)O	70713909	UELAHFCMLALUEQ-ZETCQYMHSA-N	196.166	-1.015	30	10	AAEE	
CN(C)C(=O)C[C@H](C#N)NCCO	85627853	TYYINVRZLGCUTL-SSDOTTSWSA-N	185.227	-1.061	30	10	AAEE	
CN/C(=N/N)NCCN(C)C	164613042	QQPUCWFVDABUMK-UHFFFAOYSA-N	159.237	-1.413	30	10	AAEE	
CNC(=O)CN/C(=N\N)NC1CC1	165015313	ZXDFYGKRDFPESW-UHFFFAOYSA-N	185.231	-1.696	30	10	AAEE	
C#C[C@@H](C)NC1=NC(=O)C(=O)N1	166887275	YSXRIGFPHVNTQA-SCSAIBSYSA-N	165.152	-1.390	30	10	AAEE	
CO[C@H](C=O)[C@@H]1OC[C@@H](O)[C@@H]1OC	238398343	LZJXQXXTTGUCOR-NGJRWZKOSA-N	190.195	-1.025	30	10	AAEE	
N#C[C@@H]1O[C@H](CO)[C@H](F)[C@H]1O	255975697	HATFRYLSBILYHD-FSIIMWSLSA-N	161.132	-1.031	30	10	AAEE	
NC(=O)C[S@](=O)CC=O	300826213	NQVZGSLGQNKPHO-SECBINFHSA-N	149.171	-1.581	30	10	AAEE	
C=C1C[C@H](O)[C@H](O)[C@H](O)[C@H]1O	307174381	DRZDCPGIBPDBFY-ZTYPAOSTSA-N	160.169	-1.610	30	10	AAEE	
C#CCOC(=O)N1C[C@H](O)[C@@H](O)C1	307749044	FBSVCLVQHOPTES-BQBZGAKWSA-N	185.179	-1.206	30	10	AAEE	
C[C@@H](ON)C(=O)NO	606242204	QGESWHIEMDWSAA-UWTATZPHSA-N	120.108	-1.229	30	10	AAEE	
CN1C(=O)N=CC(=[N+]([O-])O)[C@@H]1O	687757348	XWTVQXBKPBLELL-BYPYZUCNSA-N	173.128	-1.219	30	10	AAEE	
CN(C)CC#CCNC[C@H](O)CO	717759965	GQHAIDKZDNYORQ-VIFPVBQESA-N	186.255	-1.506	30	10	AAEE	
C#CCN(C)C(=O)[C@H]1CC(=O)N1	834320293	ICGBWIGVFYFSFG-ZCFIWIBFSA-N	166.180	-1.034	30	10	AAEE	
O=C1C#C[C](c2nnc(O)o2)NN1	885199380	JQRCGABIUQEXDA-UHFFFAOYSA-N	179.115	-1.707	30	10	AAEE	
O[C@@H]1COC[C@@H]1NC[C]1NC#CN1	885202154	LTBZBODXITVZMO-NKWVEPMBSA-N	182.203	-2.064	30	10	AAEE	
O[C@H]1CON(C[C-]2C#CON2)C1	885317665	QRQFMAZEMHTJPU-SSDOTTSWSA-N	169.160	-1.378	30	10	AAEE	
C=C[C@@H](O)C(=O)NCCNC(N)=O	1119638761	WEUPOCZRZBPKAN-RXMQYKEDSA-N	187.199	-1.682	30	10	AAEE	
N#CCNC(=O)c1nnc(O)nc1O	1584455663	DZGOYFDFAFOSRR-UHFFFAOYSA-N	195.138	-1.464	30	10	AAEE	
COC(OC)C(=O)N[C@H](C#N)CO	1627543466	KIWYNAPDZKHTLT-RXMQYKEDSA-N	188.183	-1.394	30	10	AAEE	
CCN(O)C(=O)[C@H](O)[C@H](C)N	1880157208	OKVCMLSQGLQHJM-CRCLSJGQSA-N	162.189	-1.068	30	10	AAEE	
C#C[C@H](N)COC[C@H](O)COC	1880674815	RRKAZYHWPBMMRN-JGVFFNPUSA-N	173.212	-1.029	30	10	AAEE	
C#CC[C@H](O)[C@@H](N)CS(C)(=O)=O	1886372063	FUUAIBRSZMMYPR-BQBZGAKWSA-N	191.252	-1.258	30	10	AAEE	
NC[C@@H](O)C(=O)C#C[C@H]1[C@@H]2COC[C@H]12	1890540792	VWFBRVIDAHEUDT-BDNRQGISSA-N	195.218	-1.229	30	10	AAEE	
N#CC[C@H](O)CN1CCOC[C@H](N)C1	1903898243	IADFOUOVIQDXIB-BDAKNGLRSA-N	199.254	-1.080	30	10	AAEE	
CN1CCNC[C@H](C(=O)NO)C1	1923862621	KZZZUVWURHRURG-LURJTMIESA-N	173.216	-1.357	30	10	AAEE	
C[C@H](O)[C@@H](N)C(=O)NCC#N	1953343318	CYORKAHODATMSF-CRCLSJGQSA-N	157.173	-1.666	30	10	AAEE	
C=C(CO)CN1CC(=O)NC(=O)[C@@H]1C	1956263103	FYYLLYMOTBIPPX-ZETCQYMHSA-N	198.222	-1.118	30	10	AAEE	
C=C(CO)CN(C)[C@@H]1CC(=O)NC1=O	1956859434	WMGAZRJOHSGROW-SSDOTTSWSA-N	198.222	-1.118	30	10	AAEE	
C#C[C@H](CO)NC(=O)c1c[nH]c(=N)o1	1957000743	VTEDOHKSLCOWQU-RXMQYKEDSA-N	195.178	-1.189	30	10	AAEE	
C#CCN(CC#N)C(=O)[C@H](N)[C@H](C)O	1957351414	KUTVLYZMAHQVSN-JGVFFNPUSA-N	195.222	-1.320	30	10	AAEE	
C#CCN(OC)C(=O)[C@@H](O)CN	2241788456	IPWIBYNSPLNOGQ-LURJTMIESA-N	172.184	-1.671	30	10	AAEE	
C#CC1(O)CN(c2nnc(CN)o2)C1	2242447943	AJAPJCZHJBAMOA-UHFFFAOYSA-N	194.194	-1.287	30	10	AAEE	
CN(C)C(=O)CN(C)/C(N)=N/O	52833690	RIWPDWKIDUKGND-UHFFFAOYSA-N	174.204	-1.290	30	10	AAEE	
C[C@H]1CNC(=O)C(=O)N1CCC=O	108336709	ZOLPFSMNKNWIJH-LURJTMIESA-N	184.195	-1.078	30	10	AAEE	
C#CC[C@@H](N)C(=O)N(C)CC(=O)O	128462420	FPKIEVPMZPYKHA-ZCFIWIBFSA-N	184.195	-1.120	30	10	AAEE	
CN(C)C1=NC(=N)/C(=N\O)C(=O)N1	145329860	RGHHUSXXKBPORM-XCVCLJGOSA-N	183.171	-1.159	30	10	AAEE	
CCCO[C@H](C=O)[C@H](O)[C@H](O)CO	166349939	QVNQIPRKTGHDRG-BWZBUEFSSA-N	192.211	-1.305	30	10	AAEE	
C[C@@H](/C(N)=N/O)N(C)S(N)(=O)=O	167555442	XCXNVGQDHPWKQL-VKHMYHEASA-N	196.232	-1.743	30	10	AAEE	
O=C1C[C@@H](C(=O)NO)NC(=O)N1	215679996	AAXNPADPALQHGT-REOHCLBHSA-N	173.128	-1.910	30	10	AAEE	
CCN(CC(N)=O)/C(N)=N/O	231828277	HHTSQMDINCYVDT-UHFFFAOYSA-N	160.177	-1.503	30	10	AAEE	
C[C@H](O)[C@@H](O)[C@@H](O)C/C=N/O	238471958	BVVJNBJVDQCLFL-QNVMOQICSA-N	163.173	-1.061	30	10	AAEE	
CN/C(=N\N)NCC1[C@H]2COC[C@H]12	307398871	UYNPEOBMRPFSAG-RNFRBKRXSA-N	184.243	-1.083	30	10	AAEE	
CN/C(=N\N)NCc1c[nH]c(=O)[nH]1	307613164	LIAMREKIFRUQFU-UHFFFAOYSA-N	184.203	-1.758	30	10	AAEE	
C#CCNC(=O)CN(C)C[C@@H](O)CN	379655204	JWKKOXGYVVFNRW-QMMMGPOBSA-N	199.254	-2.013	30	10	AAEE	
C[C@H]1CN(C(=O)C#CCN)C[C@@H]1O	642870063	CGJPBPOWZOLKNK-YUMQZZPRSA-N	182.223	-1.212	30	10	AAEE	
CNC(=O)c1noc(C#CCN)n1	642871562	KFQWCFKZFYLOTE-UHFFFAOYSA-N	180.167	-1.261	30	10	AAEE	
NCC#CC(=O)N[C@@H]1CNC(=O)C1	717556289	ISMUINOLBDVFKV-LURJTMIESA-N	181.195	-2.047	30	10	AAEE	
C#CC[C@@H](O)CN[C@@H]1COC[C@H]1O	717868027	OQCIHSNAVPSPRI-IWSPIJDZSA-N	185.223	-1.280	30	10	AAEE	
C[C@H](N)C[C@H](C)N=C1NC(=O)C(=O)N1	722105889	JTCXXDSIFIDDHS-WHFBIAKZSA-N	198.226	-1.286	30	10	AAEE	
O=C1CCN(C(=O)C[C]2C#CNN2)C1	885209664	ZGDZLJJNCSIZAL-UHFFFAOYSA-N	192.198	-1.221	30	10	AAEE	
CN(C[C-]1C#CON1)C(=O)CN	885306000	GMNNQQVINNEBTO-UHFFFAOYSA-N	168.176	-1.569	30	10	AAEE	
N=C=c1[n+]#cn(CC[C@@H]2CO2)c1=C=N	885520302	KBSOYSZLQMYRQV-SSDOTTSWSA-N	189.198	-2.483	30	10	AAEE	
NCC#CC(=O)NCC1OCCO1	1880087779	WYVLSMJZUJVESB-UHFFFAOYSA-N	184.195	-1.562	30	10	AAEE	
C#C[C@H](O)[C@H]1CNCCS1(=O)=O	1881422163	UTLVTLQVFKRVCK-NKWVEPMBSA-N	189.236	-1.633	30	10	AAEE	
C#CC1(OC[C@H](O)COC)CNC1	1881936560	BRENKSXKWNEVKN-MRVPVSSYSA-N	185.223	-1.015	30	10	AAEE	
C#C[C@H](NC[C@H](N)C(N)=O)C1CC1	1882703221	YBYZJLPOBXGURE-YUMQZZPRSA-N	181.239	-1.200	30	10	AAEE	
C=C[C@H](N)C(=O)NCc1nc(O)n[nH]1	1886054728	HXVCDPWQMKOOCZ-BYPYZUCNSA-N	197.198	-1.360	30	10	AAEE	
C#CC[C@H](N)C(=O)NC1(CO)COC1	1887887438	CAVGWDXYARNZRQ-ZETCQYMHSA-N	198.222	-1.786	30	10	AAEE	
C[C@H](N)C#CC(=O)N1C[C@@](C)(O)CO1	1889815946	DTHATSGVLBSKQG-IONNQARKSA-N	198.222	-1.138	30	10	AAEE	
C=CCN(CCO)[C@H]1CNC[C@H]1O	1928969739	UKSWCZQVABOMNZ-DTWKUNHWSA-N	186.255	-1.201	30	10	AAEE	
N#CCS(=O)(=O)N1CC[C@H]1CO	1929722619	OGMQWTDZBCDCPM-LURJTMIESA-N	190.224	-1.094	30	10	AAEE	
C=C[C@H](CO)N[C@H]1COC[C@H]1N	1930133523	FWGAMBUWOXSWIF-PRJMDXOYSA-N	172.228	-1.151	30	10	AAEE	
CCNC(=O)NCCNCC#CCO	1934400607	GGGUWAQJQQZNMX-UHFFFAOYSA-N	199.254	-1.109	30	10	AAEE	
C#C[C@@H](CO)NC(=O)CNOC	1953464426	CXUKEQRBHKUKLO-LURJTMIESA-N	172.184	-1.752	30	10	AAEE	
C#CC[C@@H](CO)NC(=O)CNO	1953597110	HZPDPOWPCUVHAZ-LURJTMIESA-N	172.184	-1.534	30	10	AAEE	
C[C@]1(NCC#CCO)CCNC1=O	2242168498	PXYJOIZXHZMGNI-VIFPVBQESA-N	182.223	-1.150	30	10	AAEE	
C#CC(CO)(CO)NC1CC(CO)C1	2242290146	XKNVUFMATZAIAZ-UHFFFAOYSA-N	199.250	-1.297	30	10	AAEE	
N#CCNC(=O)CN[C@H]1COC(=O)C1	2242585834	AZRULPHHISIOEA-ZCFIWIBFSA-N	197.194	-1.469	30	10	AAEE	
CO[C@@H]([C@H](O)C=O)[C@@H](CO)OC	34349015	ZLFUVDOTRQYQKZ-QYNIQEEDSA-N	178.184	-1.432	30	10	AAEE	
C#CC(=O)NCCNC	54244238	GUTMBUYQGYCVRQ-UHFFFAOYSA-N	126.159	-1.045	30	10	AAEE	
C[C@@H](O)CNC/C(N)=N/O	70202793	LSJXRQBANFWOEO-SCSAIBSYSA-N	147.178	-1.297	30	10	AAEE	
C#CCN(CC(=O)O)C(=O)[C@@H](C)N	86140343	JFHGOBLGIHVPNX-ZCFIWIBFSA-N	184.195	-1.120	30	10	AAEE	
C[C@@](N)(C#N)C(N)=O	104659176	DFWPREUTILPHQS-SCSAIBSYSA-N	113.120	-1.287	30	10	AAEE	
O=C1C=C([N+](=O)[O-])C(=O)N1	143591626	RHHQWZWULALUJZ-UHFFFAOYSA-N	142.070	-1.197	30	10	AAEE	
CN/C(=N/N)N1CCO[C@H](CO)C1	164753389	JVTFZMGMIJIFHD-LURJTMIESA-N	188.231	-1.871	30	10	AAEE	
N=C(N=C(N)N)SC[C@@H](O)CO	215757882	BHOLBOVPQKYRJK-VKHMYHEASA-N	192.244	-1.719	30	10	AAEE	
C#C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=C	219148814	WIZUKANLWZUSQK-WCTZXXKLSA-N	172.180	-1.751	30	10	AAEE	
C[C@H](C#N)CNC(CO)(CO)CO	235134896	JUFOMKXMFQWAHL-SSDOTTSWSA-N	188.227	-1.549	30	10	AAEE	
CC1=CC(=O)[C@H](O)[C@@H](O)[C@H]1O	257392770	CAXBOMPNPYMGKO-ACZMJKKPSA-N	158.153	-1.402	30	10	AAEE	
CN1CCN[C@H](C#N)[C@H]1C(=O)O	259651791	JWJAXHOVKMEQLX-RITPCOANSA-N	169.184	-1.133	30	10	AAEE	
N#CCN[C@H]1COC[C@@H]1O	306500775	PJDDALBHMMJROB-WDSKDSINSA-N	142.158	-1.141	30	10	AAEE	
N/N=C(\N)NC1CS(=O)(=O)C1	307498331	KFNSIDFMTMMIDM-UHFFFAOYSA-N	178.217	-2.439	30	10	AAEE	
N/N=C(\N)N1CCC[S@](=O)CC1	307589145	ZORCMRGSCBHSOO-LBPRGKRZSA-N	190.272	-1.371	30	10	AAEE	
OC[C@@H](O)[C@H](O)CC(C=NO)=NO	379351645	XYGVDAYSRLSXIR-PHDIDXHHSA-N	192.171	-1.619	30	10	AAEE	
O=C[C@H](O)[C@@H](O)[C@](O)(CO)C(=O)O	388309978	PRKVZASOQQRMMA-MRKVFDINSA-N	194.139	-3.285	30	10	AAEE	
NC(=NO)C(=NO)C(=O)O	394892733	XOKOYQXIOOBOIR-UHFFFAOYSA-N	147.090	-1.352	30	10	AAEE	
CC(C)(O)CNC(=O)[C]1C#CNN1	642828833	QEPZLYZVIFYWNT-UHFFFAOYSA-N	182.203	-1.526	30	10	AAEE	
O=C([C-]1C#CON1)N1C[C@H](O)CO1	642847796	GBCZISODHMNWHG-YFKPBYRVSA-N	183.143	-1.851	30	10	AAEE	
CN(CC=NO)C[C@@H](O)CO	714608331	ZHRRDKMUOPKIAV-ZCFIWIBFSA-N	162.189	-1.269	30	10	AAEE	
C[C@H](C=O)[S@@](=O)CC(=O)C(=O)O	725377230	KTUUAHLAUXLKSV-BAVBESHTSA-N	192.192	-1.024	30	10	AAEE	
CN(C[C]1NC#CN1)C(=O)C1CNC1	885210601	ASFSZNPRPTXJNM-UHFFFAOYSA-N	193.230	-1.735	30	10	AAEE	
C[C-]1NC#CN1CCN1CC(N)C1	885382613	XOGJGYGRVKVYFL-UHFFFAOYSA-N	179.247	-1.038	30	10	AAEE	
N#CC[C@H](O)CN1C[C@@H](O)[C@H](O)C1	1877984184	CQKUYQJQCIFMAM-XLPZGREQSA-N	186.211	-1.702	30	10	AAEE	
CNC(=O)CN1CC(=NO)C1	1880408332	USWORIJQWJNRBA-UHFFFAOYSA-N	157.173	-1.122	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@@H](O)CN)C1	1881775338	OONQYXCQWIXMKR-LURJTMIESA-N	184.195	-2.488	30	10	AAEE	
C#CCN(CCOC)C[C@@H](O)CN	1881807834	PSSBOZRFZUTTIE-VIFPVBQESA-N	186.255	-1.112	30	10	AAEE	
CN1CCN[C@@H](COCC#CCO)C1	1884344236	LKDAWZVCTCWKSK-SNVBAGLBSA-N	198.266	-1.098	30	10	AAEE	
CCN1CC(CNC(=NC)NN)C1	1891540970	YYXZFTBFYWKPTI-UHFFFAOYSA-N	185.275	-1.023	30	10	AAEE	
O=C(CCNO)NCCC#CCO	1892494519	YMDSLUITXTURTR-UHFFFAOYSA-N	186.211	-1.143	30	10	AAEE	
NC(=O)C1[C@@H]2CN(CC#CCO)C[C@@H]12	1900559360	UQLTWQPJFOCTRF-HTQZYQBOSA-N	194.234	-1.355	30	10	AAEE	
C#CC1(O)CN([S@](C)=O)C1	1917104199	BFPOPLLGPYLTKN-JTQLQIEISA-N	159.210	-1.040	30	10	AAEE	
N#CCONC(=O)CO	1923207543	CURVBHBPFHETJT-UHFFFAOYSA-N	130.103	-1.450	30	10	AAEE	
OCC#CCN1C[C@H](CO)C[C@@H]1CO	1934394125	UEFFAPVKMTZRST-NXEZZACHSA-N	199.250	-1.343	30	10	AAEE	
C[C@](O)(C=O)CS(C)(=O)=O	1953165924	HVSGXSCOWGJQDG-YFKPBYRVSA-N	166.198	-1.019	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H](N)[C@H](C)O	1954254017	XCQBTKNZSNDOHR-RRKCRQDMSA-N	186.211	-2.195	30	10	AAEE	
NC(=O)[C@H]1OCC[C@@H]1NCC#CCO	1957184058	ZNUUOQFILPNUKZ-YUMQZZPRSA-N	198.222	-1.786	30	10	AAEE	
OCCC#CCNC[C@@H]1CNCCO1	2209518613	DPOIYCQCERJGTE-SNVBAGLBSA-N	198.266	-1.050	30	10	AAEE	
CC[C@@H](NCC(=O)NC)/C(N)=N/O	70605090	JJHBKOXTNVYIFG-RXMQYKEDSA-N	188.231	-1.153	30	10	AAEE	
C#CCNC(=O)NC[C@@H](O)C(=O)O	85227594	VKOVFELAYLFAFU-RXMQYKEDSA-N	186.167	-1.636	30	10	AAEE	
O=CN[C@@H](C=O)CO	104733284	OVCKJDJYSPLREM-BYPYZUCNSA-N	117.104	-1.708	30	10	AAEE	
CC(=O)N[C@@H]1CC(=O)N(O)C1=O	142245963	OTKGBSPJCMROIF-SCSAIBSYSA-N	172.140	-1.361	30	10	AAEE	
CN/C(=N\N)N[C@@H]1CCC(=O)N(C)C1	164726609	DSBJCASAVBNXGH-ZCFIWIBFSA-N	199.258	-1.354	30	10	AAEE	
CC(C)N/C(=N/N)N1CCNC(=O)C1	164963747	GUGWHDIGYYYTIU-UHFFFAOYSA-N	199.258	-1.354	30	10	AAEE	
CN/N=C1/C(=O)NC(=O)[C@H]1C(N)=O	198719177	YTCVKPKVKMRHOH-BIDOFOGYSA-N	184.155	-2.680	30	10	AAEE	
C#CC[S@@](=O)C[C@@H](N)C(=O)O	215428084	WTAYUANDEYNVKT-BLTYZCFWSA-N	175.209	-1.220	30	10	AAEE	
C=C(CO)C[C@H](O)[C@H](O)[C@H](O)CO	216783010	RFKQBBQALIBYQF-RNJXMRFFSA-N	192.211	-2.000	30	10	AAEE	
C=C[C@H](O)[C@H](O)[C@H](O)C(=O)CO	218860755	BKLQNMIAHLNOEB-JSKYLQRQSA-N	176.168	-2.184	30	10	AAEE	
COC1=C(O)C(=O)[C@@H]([C@H](O)CO)O1	224930748	FCRRAMJOANGLHQ-AWFVSMACSA-N	190.151	-1.319	30	10	AAEE	
CC[C@H](O)[C@H](O)[C@@H](O)C=O	238314505	UEZOSHSWUKFHAQ-ZLUOBGJFSA-N	148.158	-1.322	30	10	AAEE	
O=C[C@@H]1N[C@@H](C=O)[C@@H](O)[C@@H]1O	238721294	JUTHERIGVXJACT-UNTFVMJOSA-N	159.141	-2.554	30	10	AAEE	
CON=C1CNC[C@H]1O	255968389	CZXXUAZLKWGVIC-RXMQYKEDSA-N	130.147	-1.047	30	10	AAEE	
C#C[C@@H](NN)c1cnn(C)n1	306869667	TURSRPUFBSNQLS-RXMQYKEDSA-N	151.173	-1.047	30	10	AAEE	
C#C[C@H](NN)c1cnn(C)n1	306869668	TURSRPUFBSNQLS-YFKPBYRVSA-N	151.173	-1.047	30	10	AAEE	
C[C@H](CO)[C@@H](O)[C@H](O)C=O	307326903	ULSVSUDBYQMMBR-HSUXUTPPSA-N	148.158	-1.465	30	10	AAEE	
C[S@](=O)C1(CN/C(N)=N/N)CC1	307540140	VMQWSCJCZVQCMX-LBPRGKRZSA-N	190.272	-1.325	30	10	AAEE	
COC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O	308102124	GFHNQKKLOLZRQE-BWBBJGPYSA-N	194.183	-2.725	30	10	AAEE	
C=CCNC(=O)COC[C@@H](N)CO	308140304	SBEGIOINEFLWDH-ZETCQYMHSA-N	188.227	-1.375	30	10	AAEE	
C=CCN(CCO)C[C@@H](O)C(=O)O	382528937	IVQQQBDVDAPHGT-SSDOTTSWSA-N	189.211	-1.088	30	10	AAEE	
C=C[C@@H](C)ONC[C@H](N)C(N)=O	401083651	XNCVPGRIBCRBET-RITPCOANSA-N	173.216	-1.105	30	10	AAEE	
N#C[C@H](C[C@@H](O)CO)C(=O)O	695641056	NVUNHJAWIQIAHJ-CRCLSJGQSA-N	159.141	-1.046	30	10	AAEE	
COCC#CCNC[C@@H](O)C(N)=O	695760460	MLNCCHIZVZIOQG-SSDOTTSWSA-N	186.211	-1.928	30	10	AAEE	
C=CCNC(=O)N[C@@H]1CNC[C@H]1O	699942025	HPDPDVWOGDPZML-RNFRBKRXSA-N	185.227	-1.196	30	10	AAEE	
C#CCC(=O)N1CC(C(N)=O)C1	710337259	MMBVMETUXVKXIF-UHFFFAOYSA-N	166.180	-1.047	30	10	AAEE	
C#CC[C@@H](O)CNS(=O)(=O)NC	717955618	XCZSPDQCMJZAOD-ZCFIWIBFSA-N	192.240	-1.576	30	10	AAEE	
C#C[C@@H](CO)NC1(CC(=O)O)CNC1	718165250	PPGHEPAESQZWMH-ZETCQYMHSA-N	198.222	-1.613	30	10	AAEE	
C#C[C@H](CO)NC[C@@H](O)CF	718190397	YVCNJFOYALQSKO-RQJHMYQMSA-N	161.176	-1.100	30	10	AAEE	
C#C[C@@H](CO)NCCN	718201732	NSKLUEYASAVBQC-LURJTMIESA-N	128.175	-1.471	30	10	AAEE	
C#C[C@@H](NN)C1=C=C=C(OC)NN1	885359738	YGVFMCCVNYNSRK-ZCFIWIBFSA-N	178.195	-1.315	30	10	AAEE	
CO[C@@H]1C[C@H]1C(=O)C1=C=[N+](C)NN1	885390198	YCSJMVRJUAPUKT-IYSWYEEDSA-N	182.203	-1.191	30	10	AAEE	
CN1C#C[C-]([C@@H](O)[C@H]2COCCN2)N1	885850489	WESUYTLWPOVFCJ-RKDXNWHRSA-N	196.230	-1.721	30	10	AAEE	
C[C@H](O)CN(C)C(=O)[C-]1C#CNN1C	885852224	FJBKRPZHGIVTCM-ZETCQYMHSA-N	196.230	-1.232	30	10	AAEE	
CC(C)(C)NC(=O)C[N+]1=C=C(N)NN1	885854365	KMRBBHXCASWOSX-UHFFFAOYSA-O	198.250	-1.594	30	10	AAEE	
Cn1nnn(CC(=O)NCC#N)c1=O	1652968359	PTGDOFPROCYHGW-UHFFFAOYSA-N	196.170	-2.383	30	10	AAEE	
C#CCOC1(C(N)=O)CNC1	1880175452	IMGCRGCEMBYQLP-UHFFFAOYSA-N	154.169	-1.537	30	10	AAEE	
O[C@H]1C[C@H](O)CN(C[C@H]2CO2)C1	1880966156	IGSFDYZHQZNLMU-FXQIFTODSA-N	173.212	-1.187	30	10	AAEE	
C=C[C@@H](O)CN1C[C@H](O)[C@H](O)C1	1881263775	NISPWBYRUZNXPO-PRJMDXOYSA-N	173.212	-1.429	30	10	AAEE	
C#C[C@H](C)N1CC2(C1)OC[C@H](O)[C@@H]2O	1886166038	GMKINCOTYXTCCA-CIUDSAMLSA-N	197.234	-1.186	30	10	AAEE	
CN1C[C@H]2C[C@H]1CN2C(=O)C#CCN	1887141464	YGDJMRGWEUNZQE-DTWKUNHWSA-N	193.250	-1.137	30	10	AAEE	
C#CCNCC(=O)NCCOCC#C	1888087095	WJLGYOBQBWCMHE-UHFFFAOYSA-N	194.234	-1.025	30	10	AAEE	
COC[C@@](C)(O)C(=O)NO	1923391445	OWXNWOLEWKMBRJ-RXMQYKEDSA-N	149.146	-1.111	30	10	AAEE	
COC[C@@H](N)CC(=O)NCC#N	1929901771	QXHJMCSNADWKKW-LURJTMIESA-N	171.200	-1.010	30	10	AAEE	
C#CCOCCONC[C@H](O)CO	1930875744	RGMMNQFZGFXVRD-QMMMGPOBSA-N	189.211	-1.489	30	10	AAEE	
O=C(NCC#CCO)[C@@H]1CCNO1	1932864165	XBHZNKPNOFPTRI-ZETCQYMHSA-N	184.195	-1.608	30	10	AAEE	
CC(=O)N[C@@H](C=O)CS(C)(=O)=O	1951352048	PMQCDWACQMUKQW-LURJTMIESA-N	193.224	-1.265	30	10	AAEE	
CN=C(NN)NC1(C(N)=O)CC1	1953482993	LCGHOCXJKUXLNK-UHFFFAOYSA-N	171.204	-1.957	30	10	AAEE	
C=C[C@H](CO)NC(=O)[C@@H](N)[C@H](C)O	1954253566	PWACZTRFOJMLOY-XVMARJQXSA-N	188.227	-1.642	30	10	AAEE	
C#CC(=O)N1C[C@@H](O)[C@@H]2COC[C@@H]21	1954366912	UFSIIEXILJTFTD-GJMOJQLCSA-N	181.191	-1.162	30	10	AAEE	
COCCN(CC#CCO)C1CNC1	1955480268	UOYOOPCJCSYNSN-UHFFFAOYSA-N	198.266	-1.098	30	10	AAEE	
N#CCNC(=O)C(=O)NC[C@@H]1C[C@H]1N	1957289785	OIHNANYERASEED-NTSWFWBYSA-N	196.210	-1.910	30	10	AAEE	
N#CCN1CC[C@]2(C1)NC(=O)NC2=O	1957383135	ZXGKKVWVZLVSAB-MRVPVSSYSA-N	194.194	-1.206	30	10	AAEE	
NCCCON=C(N)N	5113445	JGMONYLSKFKAJN-UHFFFAOYSA-N	132.167	-1.460	30	10	AAEE	endogenous,in-man
COC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=O	34140525	GFHNQKKLOLZRQE-UCROKIRRSA-N	194.183	-2.725	30	10	AAEE	
O[C@@H]1[C@@H](CS)O[C@H](O)[C@H](O)[C@H]1O	38218695	OMLRWUJGVBOYQP-DVKNGEFBSA-N	196.224	-2.284	30	10	AAEE	in-vitro
NC(=O)CCCNC/C(N)=N/O	70605807	PXKZCGWLSXOIIE-UHFFFAOYSA-N	174.204	-1.412	30	10	AAEE	
N[C@@H]1CN[C@H](C=O)C1	72266176	MGZJPEYBWNQUHM-WHFBIAKZSA-N	114.148	-1.126	30	10	AAEE	
N#CCS(=O)(=O)NCCCN	83918424	SMRCAZSAUNXFFX-UHFFFAOYSA-N	177.229	-1.222	30	10	AAEE	
C[C@H](CN)NS(=O)(=O)CC#N	83921726	QMZDRXQQMZNASI-RXMQYKEDSA-N	177.229	-1.223	30	10	AAEE	
C[C@]1(C(=O)NO)COC[C@H]1N	85395503	AZMDKNMIPSLTAI-XINAWCOVSA-N	160.173	-1.144	30	10	AAEE	
CN1C(=O)N=C(N)[C@@H]([N+](=O)[O-])C1=O	100169598	SXGIFSZUMKXOOD-UWTATZPHSA-N	186.127	-1.419	30	10	AAEE	
O=CCC(O)O	113929170	RGNLCYKNGPYALI-UHFFFAOYSA-N	90.078	-1.114	30	10	AAEE	
C[C@@H]1NC(=O)[C@@H]([N+](=O)[O-])[C@H]1O	139305090	LITXVRZIJVOAQR-HZLVTQRSSA-N	160.129	-1.489	30	10	AAEE	
C[C@@H]1C(=O)ON=C1[C@H](CCN)C(N)=O	215285692	HUPXAKGJGZVWDN-WHFBIAKZSA-N	199.210	-1.014	30	10	AAEE	
CC(=O)C(=O)ONN	221786879	NXYXQAZZDFRHRY-UHFFFAOYSA-N	118.092	-1.503	30	10	AAEE	
O=C[C@](O)(CO)[C@H](O)CO	224722239	XUSNIIKGKKSRDZ-UHNVWZDZSA-N	150.130	-2.738	30	10	AAEE	
O=C(CS)N1CC[C@@](O)(CO)C1	306188962	VEMMSDPNMUFRDG-ZETCQYMHSA-N	191.252	-1.128	30	10	AAEE	
O=C[C@@H](O)[C@@H](O)[C@@H](O)C=O	306478318	CGIVHSMOEAEFQI-ZXFHETKHSA-N	148.114	-2.533	30	10	AAEE	
N[C@H](C=NO)[C@H](O)[C@@H](O)[C@H](O)CO	308049639	FVDKDBIDDMOXSP-ZXXMMSQZSA-N	194.187	-3.151	30	10	AAEE	
O=c1nc(C=NO)nc(NO)[nH]1	379329775	CZKKYJAZPNWYBL-UHFFFAOYSA-N	171.116	-1.226	30	10	AAEE	
CO[C@@H](C=O)[C@H](OC)[C@@H](O)[C@H](C)O	393600048	QGQQTJFIYNGSEU-XAMCCFCMSA-N	192.211	-1.043	30	10	AAEE	
Cn1nnc(/C=C\C(=O)C(=O)O)n1	642857010	DUGYANGZHAETOZ-IHWYPQMZSA-N	182.139	-1.123	30	10	AAEE	
C#CCN(CC#C)C(=O)C[C@H](O)CN	688128012	YHTOIRMUVQOZTB-VIFPVBQESA-N	194.234	-1.209	30	10	AAEE	
CS(=O)(=O)NC1(C#N)CNC1	703522951	KSFNQIFRTDZTTD-UHFFFAOYSA-N	175.213	-1.599	30	10	AAEE	
C#CCONC(=O)[C@@H](C)ON	708728980	BBEHUIBNHVIHND-RXMQYKEDSA-N	158.157	-1.054	30	10	AAEE	
NCC#CC(=O)NC[C@@H]1C[C@H]1C(=O)O	714930547	GFUZPHOXPAKRKF-NKWVEPMBSA-N	196.206	-1.215	30	10	AAEE	
NCC#CC(=O)NC(N)=O	717428766	VINVTRUABQVUKD-UHFFFAOYSA-N	141.130	-1.857	30	10	AAEE	
C#CC(=O)NCC#CCO	717436834	FCFKVYOFDBTGMK-UHFFFAOYSA-N	137.138	-1.269	30	10	AAEE	
C#CC(=O)N1CCNC[C@@]1(C)CO	719128457	GVUUFSVORRKIMO-VIFPVBQESA-N	182.223	-1.198	30	10	AAEE	
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C=C[C@H](N)C(=O)N(CCO)CCO	1882537655	AIGVIETVZOFPJV-ZETCQYMHSA-N	188.227	-1.687	30	10	AAEE	
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C#CC1(OC(=O)CNCC(N)=O)CC1	1884796587	SVEFPDDZTGDUGP-UHFFFAOYSA-N	196.206	-1.230	30	10	AAEE	
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C#CCON[C@@](CN)(CF)C(=O)O	1893151075	SRYLNNRXPSEISD-SSDOTTSWSA-N	190.174	-1.108	30	10	AAEE	
C#CC1(O)CN(C[C@@H]2C[C@H](O)CN2)C1	1917114139	KKQQTFFWAOLEEQ-IUCAKERBSA-N	196.250	-1.611	30	10	AAEE	
N#CCCS(=O)(=O)N[C@@H]1C[C@@H]1N	1925850858	FRURGBJQEHZINA-NTSWFWBYSA-N	189.240	-1.081	30	10	AAEE	
C=CCS(=O)(=O)NOCCN	1928529954	TUTVGDXNFHNTID-UHFFFAOYSA-N	180.229	-1.018	30	10	AAEE	
C#CC(=O)[C@@](O)(CN)COC	1929244838	WYDNBIVQRJZVFI-SSDOTTSWSA-N	157.169	-1.475	30	10	AAEE	
C#C[C@@H](N)[C@@H](O)c1cn(C)nn1	1929306718	OUWUOAZWFUBMAD-IYSWYEEDSA-N	166.184	-1.191	30	10	AAEE	
C#CC(=O)N[C@H]1[C@H]2CS(=O)(=O)C[C@H]21	1954221663	MQYQVKHZGDTGLO-UQWHLADISA-N	199.231	-1.221	30	10	AAEE	
N#CCC(=O)N1C[C@@H](O)C[C@@H](N)C1	1954223959	XQFHIMVPVYSTJN-RQJHMYQMSA-N	183.211	-1.179	30	10	AAEE	
COCC#CC(=O)[C@@H](O)[C@@H](C)N	2209048816	NDMFUOZNLYSUKH-SVRRBLITSA-N	171.196	-1.087	30	10	AAEE	
C=CCN(CCO)c1nnc(=N)[nH]n1	2209556182	PBGFKKHTDCIQRK-UHFFFAOYSA-N	196.214	-1.336	30	10	AAEE	
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C[C@H](NC(CO)CO)/C(N)=N/O	83695754	SBRUOYJEDWINRL-BYPYZUCNSA-N	177.204	-1.936	30	10	AAEE	
N#CCCN1CC(=O)NC(=O)C1	85085497	KKFDESRAMPTKBT-UHFFFAOYSA-N	167.168	-1.142	30	10	AAEE	
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CON(C)C(=N)N=C(N)N	210415240	OTBVYNSCLBODDP-UHFFFAOYSA-N	145.166	-1.312	30	10	AAEE	
Nc1nc(N)nc(N[C@H](O)C=O)n1	238663241	NPYYMHCFHJLTDJ-UWTATZPHSA-N	184.159	-2.035	30	10	AAEE	
N#C[C@H](N)CN1CCOCC1=O	261088446	URGQQRRJKGBOBI-LURJTMIESA-N	169.184	-1.304	30	10	AAEE	
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CN(CC=O)C(CO)CO	306183957	BWZATDNPIFJQGR-UHFFFAOYSA-N	147.174	-1.530	30	10	AAEE	
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C/N=C/[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O	388034906	LBNOHWCGIXUQES-UDZPNFCKSA-N	177.200	-1.850	30	10	AAEE	
O=CCN1C[C@@H](O)C[C@H]1CO	575463424	BPGFXWGNYOQTEK-BQBZGAKWSA-N	159.185	-1.387	30	10	AAEE	
CN1C[C@H](C(=O)N(C)CC#N)NC1=O	597012363	RDZPLYWLLOEHME-ZCFIWIBFSA-N	196.210	-1.008	30	10	AAEE	
C#C[C@]1(O)CCN(C(=O)[C@H]2CCN2)C1	708135666	JLCRGHPHXONQQL-SCZZXKLOSA-N	194.234	-1.055	30	10	AAEE	
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C#CC[C@H](CO)N[C@H](C)C(N)=O	717840286	HCLMHBPFZDTXMP-RNFRBKRXSA-N	170.212	-1.166	30	10	AAEE	
C#C[C@@H](CO)N[S@@](C)=O	718126726	MIAOPCLCXAWHBS-SSDLBLMSSA-N	147.199	-1.136	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H](N)C1CC1	718197537	HFKFQYDLTVMMLB-SFYZADRCSA-N	182.223	-1.166	30	10	AAEE	
C#C[C@@H](CO)NC(=O)OCCO	718218848	TYFAJGLADZVNMY-LURJTMIESA-N	173.168	-1.301	30	10	AAEE	
CN1C#C[C-]([C@H]2NCCO2)N1	885243680	HNIHFYIVPLSANW-ZETCQYMHSA-N	152.177	-1.125	30	10	AAEE	
CC1=C([C@@](C)(N)CC(N)=O)NC#CN1	885687394	BKGFPRULEAAQQM-VIFPVBQESA-N	194.238	-1.078	30	10	AAEE	
CN1C#C[C-](C(=O)NCC2(N)CC2)N1	885687427	HDANKUCDOZJZFF-UHFFFAOYSA-N	193.230	-1.463	30	10	AAEE	
CN1C#CN/C1=C1\C[C@H](C(=O)O)ON1	885743338	XVYGEFTYFQOGDS-XOQWBGJWSA-N	195.178	-1.013	30	10	AAEE	
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CN1C#CN[C-]1N1C[C@@H](O)[C@@H](CO)C1	885850384	QHTJUOHBUMECMS-HTQZYQBOSA-N	196.230	-1.828	30	10	AAEE	
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C=C[C@H](NC(=O)CONC)C(=O)O	1882536454	LWGRKWCVJWNVGH-YFKPBYRVSA-N	188.183	-1.107	30	10	AAEE	
C=C[C@@H](N)C(=O)NCC#CC(=O)O	1882538708	OIGQWLPWZLMGKR-ZCFIWIBFSA-N	182.179	-1.296	30	10	AAEE	
C=C[C@H](CO)NC(=O)[C@@H](CN)CO	1882801606	KDIIMCPNTPJVFT-NKWVEPMBSA-N	188.227	-1.783	30	10	AAEE	
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C#CC1(O)CN(C(=O)C[C@H](C)O)C1	1883272778	ZZEPFCGJLUIXFA-ZETCQYMHSA-N	183.207	-1.036	30	10	AAEE	
CC1(C)[C@@H](O)[C@@H](O)CN1CC#CCO	1885617286	VPWZPNWLMUZTNC-IUCAKERBSA-N	199.250	-1.202	30	10	AAEE	
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C[C@H](C(=O)NO)S(N)(=O)=O	1923423671	KBBWAHFUNPCLGB-UWTATZPHSA-N	168.174	-1.831	30	10	AAEE	
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CCN(O)C(=O)[C@H](N)CO	1931758678	CPSAJGWZSSLWDJ-SCSAIBSYSA-N	148.162	-1.456	30	10	AAEE	
C[C@H](C(N)=O)N(C)CC#CCO	1953623171	OHNJDAFPDLYXLX-SSDOTTSWSA-N	170.212	-1.212	30	10	AAEE	
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CN(O)C(=O)c1nc(CN)no1	2241702488	IHMJRJFHVASBPY-UHFFFAOYSA-N	172.144	-1.011	30	10	AAEE	
C#CC(CO)(CO)NC(=N)NC(C)C	2242276138	FFRIUQIGZPGHJH-UHFFFAOYSA-N	199.254	-1.135	30	10	AAEE	
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CCC(=O)C1=C=[N+](C2CNC2)NN1	885375787	MLIJDGKBUAAVPI-UHFFFAOYSA-N	181.219	-1.474	30	10	AAEE	
CN1NN[C-]2C([C@@H](O)C=O)=C=C=C=C21	885570610	ORRSTAPYYMDTHX-QMMMGPOBSA-N	190.182	-1.234	30	10	AAEE	
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OC[C@@H](O)CN1CC(=NO)C1	1880407490	KOGZZLYKCOBMTE-LURJTMIESA-N	160.173	-1.515	30	10	AAEE	
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CC(C)(C#N)NC(=O)C(N)=O	1923614994	HMUYHMPMIFPIDS-UHFFFAOYSA-N	155.157	-1.110	30	10	AAEE	
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N#CCNC(=O)COCCC#CCN	2209512307	ALBZZIJYIAFFBK-UHFFFAOYSA-N	195.222	-1.005	30	10	AAEE	
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CN/C(=N/N)NCCOC	164612254	JMEWDVSCLAMXJY-UHFFFAOYSA-N	146.194	-1.329	30	10	AAEE	
CN1CCN(C(=N)N=C(N)N)CC1=O	215901688	FJFUXVRAHDWQMV-UHFFFAOYSA-N	198.230	-2.031	30	10	AAEE	
C[C@@H](CCN/C(N)=N\N)[S@@](C)=O	229822245	KXCDOTXCGVBOFY-IXIIUGLYSA-N	192.288	-1.079	30	10	AAEE	
CC(C)[C@H](N/C(N)=N/N)C(N)=O	231051778	UDPGGWCIJFHGQO-BYPYZUCNSA-N	173.220	-1.726	30	10	AAEE	
C[C@H]1[C@@H](C(N)=O)C(=O)NC(=O)[C@H]1C#N	238452579	ZAQOCHNAMRXXIE-WISUUJSJSA-N	195.178	-1.480	30	10	AAEE	
N[C@H](CS)C(=O)ONCC(=O)O	238582664	JYXHALNDAVCTOV-GSVOUGTGSA-N	194.212	-1.624	30	10	AAEE	
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CN1CC[C@@H](N/C(N)=N/O)C1	52834426	QWKMVCDEYRJDCP-RXMQYKEDSA-N	158.205	-1.016	30	10	AAEE	
CCNC(=O)[C@H]1CNCCN1CC#N	84212352	MBLBWOVYZHGNGM-MRVPVSSYSA-N	196.254	-1.080	30	10	AAEE	
NCC(=O)N=C(N)N	104585878	YSZKZHPRKFLCTO-UHFFFAOYSA-N	116.124	-2.255	30	10	AAEE	
CO[C@H]([C@H](O)C=O)[C@@H](O)CO	150216525	JNAZNWGFTWHNTH-NGJCXOISSA-N	164.157	-2.086	30	10	AAEE	
NC(N)=N/C(N)=N/CCN1CCCC1	215900178	OSPLDWRDPRJQQX-UHFFFAOYSA-N	198.274	-1.330	30	10	AAEE	
CO[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)CO	255997601	QRAXLHLYZJCAKB-JWXFUTCRSA-N	194.183	-2.725	30	10	AAEE	
CN1C(=O)C[C@@](N)(CC#N)C1=O	260754482	MGHYGNHBUYLNBP-ZETCQYMHSA-N	167.168	-1.014	30	10	AAEE	
C#C[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](N)[C@H]1O	306163110	QXQXUUZMLGWHGP-HEIBUPTGSA-N	169.180	-1.321	30	10	AAEE	
N#CCOC[C@@H](N)CO	306178316	RKAMOUNGDUSRIG-YFKPBYRVSA-N	130.147	-1.154	30	10	AAEE	
O/N=C1\CO[C@H]2O[C@H]1[C@H](O)[C@H]2O	306370145	CASBLKIZSYAREY-HFZJXAMNSA-N	175.140	-1.707	30	10	AAEE	
C#CCCNC(=O)c1nc(=O)[nH][nH]1	306378391	NIELAUHLZJNOPB-UHFFFAOYSA-N	180.167	-1.149	30	10	AAEE	
NC(=O)CNN=C1COC1	306519639	JATWRUUUVVKMJX-UHFFFAOYSA-N	143.146	-1.553	30	10	AAEE	
N/N=C(\N)NC[C@@H]1CN2CCN1CC2	306638927	NOXJXWIDGOGFKV-SSDOTTSWSA-N	198.274	-2.236	30	10	AAEE	
C#C[C@]1(O)[C@@H](OC)O[C@H](CO)[C@H]1O	306813817	HXEOOZARQNQZPL-OOJXKGFFSA-N	188.179	-1.925	30	10	AAEE	
C=C1C(=O)OC[C@H](O)[C@@H]1O	306925872	NVQJWJWXPQJYDA-CRCLSJGQSA-N	144.126	-1.179	30	10	AAEE	
N#CC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	307307672	ZFYJWQXIOVUBQX-CJZRUXIPSA-N	189.167	-2.300	30	10	AAEE	
CO[C@@H]1[C@H](C=O)O[C@@H](CO)[C@H]1O	307708608	JJQYKZFIOXYSBL-VWDOSNQTSA-N	176.168	-1.679	30	10	AAEE	
C[C@](N)([C@H](O)C=O)[C@H](O)[C@@H](O)CO	308071073	KDAJUWCMDXBIRQ-WNJXEPBRSA-N	193.199	-3.022	30	10	AAEE	
CC#CC(=O)NC[C@H](O)[C@@H](C)O	717365153	LPCZQLWUNATYMX-RQJHMYQMSA-N	171.196	-1.132	30	10	AAEE	
N[C@@H](C(=O)NCC#CCO)C1CC1	717459868	NXVMMRZTFZQPKD-MRVPVSSYSA-N	182.223	-1.164	30	10	AAEE	
NCC#CC(=O)NCc1cnn[nH]1	717572992	BOENLLMWTJUBHW-UHFFFAOYSA-N	179.183	-1.617	30	10	AAEE	
C#CC[C@H](CO)N[C@H]1CNOC1	717739450	JCLUTYZQQXSRKV-SFYZADRCSA-N	170.212	-1.136	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H](CN)OC	718145680	YDRHEWRGFHLBFM-NKWVEPMBSA-N	186.211	-1.930	30	10	AAEE	
CNC[C]1C#CNC(=C2NC#CN2)N1	885202546	WIQUAZZQUOPVAU-UHFFFAOYSA-N	188.214	-1.871	30	10	AAEE	
NC[C@H](CO)C1=C2C#CN[C-]2N=[C]N1	885206179	GCZMFCPTQFEUCB-ZCFIWIBFSA-N	190.206	-1.630	30	10	AAEE	
C#C[C@H](NCC)C1=C=[N+](C)NN1	885274279	OBHQSOOHZIDRFX-ZETCQYMHSA-N	165.220	-1.184	30	10	AAEE	
C[C@@H](N)CN(C)C(=O)[C-]1NC#CN1C	885819651	RNJPSZWMHTZQFM-SSDOTTSWSA-N	195.246	-1.265	30	10	AAEE	
OC[C@H](O)CN1CCN2C#CN[C-]2C1	885848674	DAGHZQJKTWTWDG-MRVPVSSYSA-N	196.230	-2.032	30	10	AAEE	
C#C[C@H](CO)NC[C@H](O)C1(O)CCC1	905365311	IZYFAEGIXLGNAZ-BDAKNGLRSA-N	199.250	-1.154	30	10	AAEE	
C[C@@H]1NC[C@@]1(C#N)NCCO	1880293774	RBNJSKDIYFKNJE-NKWVEPMBSA-N	155.201	-1.178	30	10	AAEE	
Cn1nncc1C#CC1(O)COC1	1881915152	TYULGSAJAOANKY-UHFFFAOYSA-N	179.179	-1.072	30	10	AAEE	
CN(C)C[C@@H](O)COCC#CCN	1881941264	JPKGCCVTQKWFCG-SECBINFHSA-N	186.255	-1.112	30	10	AAEE	
C=C[C@@H](NC(=O)[C@@H](N)CO)C(=O)O	1882536819	PGUCBUNZKIHDCD-CRCLSJGQSA-N	188.183	-1.939	30	10	AAEE	
C#C[C@@H](CO)NC[C@H]1CNCCO1	1883913587	QPEBWNROAMGXDP-DTWKUNHWSA-N	184.239	-1.442	30	10	AAEE	
C[C@H](C=O)N1C[C@H](O)[C@@H](O)[C@@H]1CO	1883965474	TXKATXVXEDBTTP-KVPKETBZSA-N	189.211	-2.028	30	10	AAEE	
C#CCONC[C@H](O)CC(=N)NO	1884116978	CQJMSJAXZFTJDC-ZCFIWIBFSA-N	187.199	-1.152	30	10	AAEE	
C=CC1CC(NC(C(N)=O)C(N)=O)C1	1885802158	ADBAZAANHQQRAP-UHFFFAOYSA-N	197.238	-1.120	30	10	AAEE	
C[C@H](N)C#CC(=O)NC(CO)CO	1889816597	LSOPIZLCFLSVQO-LURJTMIESA-N	186.211	-2.194	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@]1(C)CCN1	1912921505	QZIFUUWEDZKOHK-APPZFPTMSA-N	182.223	-1.151	30	10	AAEE	
C[C@H](O)C1(NC(=O)C#CCN)CC1	1913509967	CTHFKDLFNDSAND-ZETCQYMHSA-N	182.223	-1.022	30	10	AAEE	
C#CCN1OC[C@H](N)C1=O	1929753381	WEHIGUHITRJXIG-YFKPBYRVSA-N	140.142	-1.279	30	10	AAEE	
C#C[C@H](CO)N1C[C@](C)(CN)C1=O	1931730618	XMYLVFNOJCZPOR-APPZFPTMSA-N	182.223	-1.212	30	10	AAEE	
C#CCN(CCO)C[C@@H]1CC(=O)N1	1933493204	RVUCNCKKYSSDIT-QMMMGPOBSA-N	182.223	-1.198	30	10	AAEE	
Cn1cnc(CNCC#CCO)n1	1934391501	NHNZQGIGEBIDDA-UHFFFAOYSA-N	180.211	-1.100	30	10	AAEE	
N#CC1([C@H](O)[C@H](O)CO)CNC1	1952541850	RQEQTTPOSPFDAE-PHDIDXHHSA-N	172.184	-2.186	30	10	AAEE	
CC#CCCN1CC(N)(C(N)=O)C1	1954872203	VOTPKGDOTASPCM-UHFFFAOYSA-N	181.239	-1.102	30	10	AAEE	
N#CC1CN(C(=O)[C@H]2C[C@@H](O)CN2)C1	1956218670	TUETWJVIFUREPA-HTQZYQBOSA-N	195.222	-1.309	30	10	AAEE	
C=C(CN)CN1CC(=O)NC(=O)[C@H]1C	1956282939	HHFIZJYQFIZXAO-SSDOTTSWSA-N	197.238	-1.152	30	10	AAEE	
C[C@H](CN)CNC(=O)C(=O)NCC#N	1957287821	HQGOBYDGXNQAGQ-ZCFIWIBFSA-N	198.226	-1.663	30	10	AAEE	
OCCC#CCNC[C@H]1COCCN1	2209518615	DPQRNVMDHYLMLZ-JTQLQIEISA-N	198.266	-1.050	30	10	AAEE	
OC[C@@H](O)[C@@H]1CCN1C[C@H]1CO1	2241810525	FFIUUZNFMHZBHQ-BIIVOSGPSA-N	173.212	-1.187	30	10	AAEE	
C[C@@H](O)[C@@H](O)[C@H](O)CC=O	1562125	JWFRNGYBHLBCMB-HSUXUTPPSA-N	148.158	-1.322	30	10	AAEE	
N/N=C(\N)C(Cl)(Cl)/C(N)=N/N	4203879	ZEGUGJKUZYXXKU-UHFFFAOYSA-N	199.045	-1.378	30	10	AAEE	
O=C1C=CCO[C@]1(O)C(O)O	5133319	CCBGJZIXYONESN-LURJTMIESA-N	160.125	-1.859	30	10	AAEE	
NC(=O)C1=C[C@@H](N)CC1=O	39118517	PDQZGFKHPAYSRR-GSVOUGTGSA-N	140.142	-1.302	30	10	AAEE	
C=CCN1CCNC[C@@H]1C(N)=O	84024516	KUHPSNSMUWQYSM-SSDOTTSWSA-N	169.228	-1.069	30	10	AAEE	
N#C[C@H](C(N)=O)C(N)=S	104649696	PMCYWCGNUVBAKL-UWTATZPHSA-N	143.171	-1.102	30	10	AAEE	
NOC(=O)CC[C@@H](N)C(=O)O	140191511	DFRUPNBMZPUAJE-GSVOUGTGSA-N	162.145	-1.405	30	10	AAEE	
CC(=O)N[C@H]1CC(=O)NOC1=O	238142568	TWGIKTXBHZPOGF-BYPYZUCNSA-N	172.140	-1.531	30	10	AAEE	
C[C@@](O)(C=O)[C@H](O)[C@@H](O)CO	238463690	OSBKZZCHLHZCDB-KVQBGUIXSA-N	164.157	-2.350	30	10	AAEE	
N=C(N)N(/N=C/CC=O)C(=N)N	238575698	XCTLPLBDJAZJDF-WTDSWWLTSA-N	170.176	-1.350	30	10	AAEE	
N#CC[C@@H]1[C@H](O)[C@H](O)[C@@H]2OCO[C@H]21	306454831	MFRNCBFXDJMEHO-LQOSVEJXSA-N	185.179	-1.007	30	10	AAEE	
CS(=O)(=O)/N=C(\N)NCC(N)=O	306766875	OMRXBFUBTZOZQC-UHFFFAOYSA-N	194.216	-2.664	30	10	AAEE	
N/N=C(\N)N[C@H]1CCCCNC1=O	307614094	MTBTYIQCAOTVCA-YFKPBYRVSA-N	185.231	-1.567	30	10	AAEE	
C=CCN[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	307625381	PBWOTFVHVPUBLL-DKXJUACHSA-N	189.211	-1.799	30	10	AAEE	
C=C(CN)CN(C)C(CO)CO	379321439	CEGOLIMWDDUGGW-UHFFFAOYSA-N	174.244	-1.214	30	10	AAEE	
C#CCOC(=O)NC[C@H](O)C(N)=O	382246681	UBKUFHLNWDRDPV-YFKPBYRVSA-N	186.167	-1.808	30	10	AAEE	
ON=C1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	388502438	MWDCGLPMSADCKO-BGPJRJDNSA-N	177.156	-2.336	30	10	AAEE	
C#CCNC(=O)[C@H](C(C)=O)C(N)=O	388804890	PSTKXIRRQWEUMG-ZCFIWIBFSA-N	182.179	-1.574	30	10	AAEE	
NC(=O)CCN=C1NCC(O)CN1	692054008	BCMDOFGVZLXPHP-UHFFFAOYSA-N	186.215	-2.229	30	10	AAEE	
N#CCNC(=O)CN1CC2(CNC2)C1	707990843	CGIMZDDSGVSYOO-UHFFFAOYSA-N	194.238	-1.469	30	10	AAEE	
C=C[C@@H](CO)NCCn1cnnn1	711899834	KZCXUEZUDQGCPY-ZETCQYMHSA-N	183.215	-1.190	30	10	AAEE	
C#CC[C@@H](O)CNCC1(CO)COC1	717849583	ITDKYKIDFYCJBR-SECBINFHSA-N	199.250	-1.031	30	10	AAEE	
C#C[C@H](CO)NC(=N)N	718130293	USUJWBODPXGRKW-SCSAIBSYSA-N	127.147	-1.536	30	10	AAEE	
C#C[C@H](CO)NC(=O)C1[C@@H]2COC[C@@H]12	718139200	LBNMMVXFDQBKRX-BWZBUEFSSA-N	195.218	-1.011	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H]1CCC(=O)N1	718193278	MEWKBPXQFWBZJQ-BQBZGAKWSA-N	196.206	-1.625	30	10	AAEE	
O=C1N[C@@H](C(=O)NCC#CCO)CO1	848040049	AKIWCPMAIRUQKR-ZCFIWIBFSA-N	198.178	-1.793	30	10	AAEE	
O[C]1NC#CN/C1=N/C[C@@H]1CCNC1	885211184	WYRRIKFDNMLJAJ-SSDOTTSWSA-N	193.230	-1.032	30	10	AAEE	
C#C[C@@H](O)[C-]1C(N)=C=NN1C	885239847	ZHIJMILLWRKOJT-ZCFIWIBFSA-N	150.161	-1.115	30	10	AAEE	
N=C=C1N=C(N2CCNCC2)C#CN1	885541512	IVDMQTAPVNTPPX-UHFFFAOYSA-N	189.222	-1.056	30	10	AAEE	
C[N+]1=C=C(CN2C#CN[C-]2C=O)NN1	885572989	AOAPFOSBHGHVJV-UHFFFAOYSA-N	191.194	-2.283	30	10	AAEE	
C#C[C@H](C)OC(=O)[C@@H]1CNC(=O)[C@H]1N	885802628	JKIFOMPTNUSNMM-XVMARJQXSA-N	196.206	-1.375	30	10	AAEE	
N#C[C@H]1C[C@H]1C(=O)N[C@@H](CO)C(N)=O	1186986386	ZAWZKSHIIAZKDT-PBXRRBTRSA-N	197.194	-1.892	30	10	AAEE	
COC(=O)[C@H](O)CN1CC(C#N)C1	1252405649	NEMGJRNNCWCEFS-SSDOTTSWSA-N	184.195	-1.024	30	10	AAEE	
C=C[C@@H](N)COC[C@H](O)CO	1880174066	LBSMZVCZCAZUTF-RNFRBKRXSA-N	161.201	-1.131	30	10	AAEE	
C#CC(=O)N[C@@H]1CC(=O)NC1=O	1881620207	QASOJSAIMIKPLI-SCSAIBSYSA-N	166.136	-1.849	30	10	AAEE	
C#C[C@H]1CCCN1C(=O)[C@H](O)CN	1881767942	CIBORPZLYMPUFM-JGVFFNPUSA-N	182.223	-1.070	30	10	AAEE	
C#C[C@@H](N)COCC(=O)NC(N)=O	1881941973	NYXBZDYFLKSQLW-RXMQYKEDSA-N	185.183	-1.842	30	10	AAEE	
C[C@H](N)C#CC(=O)N1C[C@H](O)[C@@H](O)C1	1889815623	BAHNYCCUVJVHMJ-FXQIFTODSA-N	198.222	-2.099	30	10	AAEE	
C#C[C@@H](CO)N[C@@H]1CNC[C@H](OC)C1	1892667559	QYSFBNSDTQQVOT-LPEHRKFASA-N	198.266	-1.053	30	10	AAEE	
C[C@@H](C#N)C(=O)N[C@@H]1CC(=O)NC1=O	1905558779	LZZPQNPPOZNWKE-CRCLSJGQSA-N	195.178	-1.323	30	10	AAEE	
C#CCNC1CN(C(N)=O)C1	1917779292	TWHWTVDFMHYCQV-UHFFFAOYSA-N	153.185	-1.028	30	10	AAEE	
C#C[C@H](N)[C@]1(O)CCS(=O)(=O)C1	1929308455	ZSTVLNPUINAOQT-BQBZGAKWSA-N	189.236	-1.504	30	10	AAEE	
C#CC1CN([C@@H]2CNC[C@H]2O)C1	1930572273	YQSSPXCZTLFZGB-RKDXNWHRSA-N	166.224	-1.116	30	10	AAEE	
C#CCN(CCO)C(=O)C1(N)COC1	1933476356	IXEGHRIHJHGCOC-UHFFFAOYSA-N	198.222	-1.832	30	10	AAEE	
OCC#CCNn1cnnc1	1934384974	HLNVVNOEQSPYLJ-UHFFFAOYSA-N	152.157	-1.183	30	10	AAEE	
C#CC(=O)[C@@](C)(O)CS(C)(=O)=O	1953671876	BMFZUZSGGMZRFU-ZETCQYMHSA-N	190.220	-1.016	30	10	AAEE	
C#CC(=O)N1C[C@H](O)[C@@H]2COC[C@@H]21	1954376853	UFSIIEXILJTFTD-CSMHCCOUSA-N	181.191	-1.162	30	10	AAEE	
C#CCC[C@H](N)C(=O)NCC#CCO	1955348281	OJMHTRSHVVLYIG-VIFPVBQESA-N	194.234	-1.161	30	10	AAEE	
C[C@@H](NC(=O)C(=O)NCC#N)C(=O)O	1957284978	AZIRVJYCNGIUPR-SCSAIBSYSA-N	199.166	-1.785	30	10	AAEE	
N[C@H]1CC[C@H]1CN=C1NC(=O)C(=O)N1	2241985005	DZOUSGRAXDKTQT-WHFBIAKZSA-N	196.210	-1.674	30	10	AAEE	
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O	8580035	IAJILQKETJEXLJ-AIHAYLRMSA-N	194.139	-3.287	30	10	AAEE	endogenous,in-vitro
C[C@@H](C(=O)N(C)CCO)/C(N)=N/O	44870900	QRSUKMXFAGWMFI-RXMQYKEDSA-N	189.215	-1.180	30	10	AAEE	
C=CCS(=O)(=O)NNC(N)=S	86657813	AFTPRYYFCPGGCZ-UHFFFAOYSA-N	195.269	-1.160	30	10	AAEE	
C#CCNC(=O)[C@H]1CNC(=O)CN1	230814096	LXNDWCVAHVNMNY-ZCFIWIBFSA-N	181.195	-2.176	30	10	AAEE	
CO[C@H](CCN)C(=O)NO	306985671	NPIWGXNSWCXRGF-SCSAIBSYSA-N	148.162	-1.144	30	10	AAEE	
Cn1cncc1CN/C(N)=N/N	307142191	DSIBEINPLBMTGT-UHFFFAOYSA-N	168.204	-1.302	30	10	AAEE	
OC[C@@H](O)[C@@H]1OC(=NO)[C@H](O)[C@H]1O	383844419	RHZCMQNFTVBZJE-AIHAYLRMSA-N	193.155	-2.752	30	10	AAEE	
CN1C#CN[C-]1N1CC(O)C1	642815456	YAJRKSMLNKKBJU-UHFFFAOYSA-N	152.177	-1.437	30	10	AAEE	
C[C@H](C=O)N(C)C[C@H](O)CO	714458177	MASTYENBRBVTNN-RQJHMYQMSA-N	161.201	-1.141	30	10	AAEE	
NC(=O)CN1CC[C@@H](C=O)C1	719105930	YLBJGIZEDNGARB-ZCFIWIBFSA-N	156.185	-1.008	30	10	AAEE	
C[n+]1cc([C@@H](O)[C@H]2C=N[S+]=N2)[nH]n1	725542045	YZCTUFMREIPULF-XINAWCOVSA-O	199.239	-1.098	30	10	AAEE	
CN(CCO)C1=C(N)[C](O)NC#C1	885202105	JMZGXLRIEJSDMH-UHFFFAOYSA-N	182.203	-1.493	30	10	AAEE	
NC(=O)C1=C(N2CCCN2)NC#CN1	885614974	ZEUFPAORXPKLBQ-UHFFFAOYSA-N	193.210	-2.038	30	10	AAEE	
N#C[C@H](CO)NC(=O)C1CC(=O)C1	1261744610	LGEOFYSJDGVESW-ZCFIWIBFSA-N	182.179	-1.034	30	10	AAEE	
C#CCOCC(=O)NCCNC	1881028297	ICIUUTPWHBJVBI-UHFFFAOYSA-N	170.212	-1.028	30	10	AAEE	
C#CCONC(=O)[C@H](N)CCO	1881238924	ONIVZPKNMZJMJP-ZCFIWIBFSA-N	172.184	-1.623	30	10	AAEE	
CC#CCC(=O)N[C@H](CN)CO	1881645774	WQJUYKBWRQEWTJ-SSDOTTSWSA-N	170.212	-1.164	30	10	AAEE	
C#C[C@@H]1CCN1C(=O)[C@@H](O)[C@@H](C)N	1881802787	HEROVGARCAYTFY-PRJMDXOYSA-N	182.223	-1.071	30	10	AAEE	
C#C[C@H](N)CO[C@@H]1CN(C)C[C@H]1O	1881932149	IRFLWUXGSMZTET-DJLDLDEBSA-N	184.239	-1.362	30	10	AAEE	
C#CCOCCNC(=O)[C@@H](N)CO	1882958027	BNZWWPUKGLZIHI-ZETCQYMHSA-N	186.211	-1.928	30	10	AAEE	
Cn1cnc(=NC[C@@H](O)CC#N)[nH]1	1884123207	CBAMSBXDWHZVTL-LURJTMIESA-N	181.199	-1.077	30	10	AAEE	
C#CC[C@H](CN)OCC(=O)NCC#N	1884333218	IRCRYQFZJGTEGI-MRVPVSSYSA-N	195.222	-1.007	30	10	AAEE	
COCC#C[C@H](N)[C@@H](CN)OC	1893536875	KDOKVXJRROOODA-JGVFFNPUSA-N	172.228	-1.063	30	10	AAEE	
C#CC1(O)CN(C(=N)NC(=N)N)C1	1921802141	IHXOVNONYKXEPU-UHFFFAOYSA-N	181.199	-1.916	30	10	AAEE	
CN=C(NN)N[C@H]1CC(=O)NC1=O	1932168852	HMEHMXHTOAFHKX-VKHMYHEASA-N	185.187	-2.560	30	10	AAEE	
C#CCNC(=O)[C@H]1CNC[C@@H](O)C1	1934304631	GHEOECDCIBDFKQ-SFYZADRCSA-N	182.223	-1.294	30	10	AAEE	
CON(CC(=O)NCC#N)C1CNC1	1956718045	POCPXGGNTNCMHE-UHFFFAOYSA-N	198.226	-1.539	30	10	AAEE	
COC(=O)C(=O)NCC#CCCO	2209149238	RZEAOAJZNSKXDV-UHFFFAOYSA-N	185.179	-1.339	30	10	AAEE	
C#CCN(OC)C(=O)[C@@H](N)[C@@H](C)O	2241789498	PNCKDLMLLFEXSE-RQJHMYQMSA-N	186.211	-1.282	30	10	AAEE	
C#CCCNC(=O)[C@@H]1C[C@H](O)CN1	69791054	BFKQFZIEFDEALW-YUMQZZPRSA-N	182.223	-1.151	30	10	AAEE	
CN1C(=O)C[C@@H](NCC#N)C1=O	84110782	LJOJWCYSUASZTJ-RXMQYKEDSA-N	167.168	-1.143	30	10	AAEE	
NC#Cc1n[nH]c2nc(N)nc(N)c12	89222587	SUXCZLSBNZWVTI-UHFFFAOYSA-N	189.182	-1.215	30	10	AAEE	
N#C[C@@H]1CNC[C@H]1C(N)=O	215396801	OSOIQGUQDVIGKF-RFZPGFLSSA-N	139.158	-1.169	30	10	AAEE	
Cn1nnnc1C[C@@H](N)C#N	260982842	NSBTXEHSGJFZCP-SCSAIBSYSA-N	152.161	-1.397	30	10	AAEE	
CO[C@@H]1CN(/C(N)=N/O)C[C@H]1O	306887685	UVLRUQBMDCJQAN-RFZPGFLSSA-N	175.188	-1.618	30	10	AAEE	
NC(=O)CNN=Cc1cncnc1	382007096	BLLYNKBYYYBZOK-UHFFFAOYSA-N	179.183	-1.115	30	10	AAEE	
C#CCNC(=O)CN1CC(N(C)C)C1	394601655	NJVKVOBHKLMPEC-UHFFFAOYSA-N	195.266	-1.018	30	10	AAEE	
CCOC(=O)[C@H]1C[C@@H](C=O)NN1	585662338	VMRIZRWMVURKAC-NTSWFWBYSA-N	172.184	-1.017	30	10	AAEE	
CC[N+]1=C=C(C(=O)CO)NN1	642826847	ZVHQRKGAUVBSJM-UHFFFAOYSA-N	156.165	-1.843	30	10	AAEE	
C#CC(=O)N(C)CCc1nn[nH]n1	708250900	JYLHPPMMBATNNF-UHFFFAOYSA-N	179.183	-1.166	30	10	AAEE	
NCC(F)(F)C(=O)NCC#CCO	717480862	LVGCWWCFECAXAY-UHFFFAOYSA-N	192.165	-1.308	30	10	AAEE	
N[C@@H]1C[C@H]1N=C1NC(=O)C(=O)N1	722062829	FWVXGMSVQIWLFB-PWNYCUMCSA-N	168.156	-2.312	30	10	AAEE	
C#C[C@H](C[C-]1C#CN(C)N1)NN	885274316	SEBSAPAOKAPRMV-SSDOTTSWSA-N	163.204	-1.216	30	10	AAEE	
CN1NC#C/C1=C1/C[C@@H](C(=O)O)ON1	885743255	JTADLFHFAMWTCN-XPPMVYLVSA-N	195.178	-1.013	30	10	AAEE	
C#CCOCCN(C)C[C@@H](O)CO	1340693266	FMTBAYHMPJMJIF-SECBINFHSA-N	187.239	-1.079	30	10	AAEE	
C=C(CO)C(=O)NCCO	1586981027	BITBQHUDIRYLGX-UHFFFAOYSA-N	145.158	-1.357	30	10	AAEE	
C#CCN(C)CCN(C)C(=O)C(N)=O	1667619545	QTBSRDMPOMSVBY-UHFFFAOYSA-N	197.238	-1.505	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@]1(N)C[C@H]1C	1882128383	PLSYCGLEZRBXQX-ZXFLCMHBSA-N	182.223	-1.166	30	10	AAEE	
C#CCN(C)C[C@@H]1NC[C@@H](O)[C@@H]1O	1883963314	DMPHLFGZXGEBSM-DJLDLDEBSA-N	184.239	-1.755	30	10	AAEE	
C#CC[C@H](O)CNC[C@@H](CN)OC	1893594028	KVOARMAVQMFNAJ-DTWKUNHWSA-N	186.255	-1.066	30	10	AAEE	
C[C@@]1(CNC(=O)C#CCN)CC(=O)N1	1905635553	CHZVRQMQGDQQIW-VIFPVBQESA-N	195.222	-1.657	30	10	AAEE	
CN=C(NC)N[C@@H]1COC[C@H]1CO	1928740785	IGKKHDVULMERHX-RNFRBKRXSA-N	187.243	-1.212	30	10	AAEE	
CN[C@@]1(C#N)COC[C@@H]1N	1930130433	JIGCVUQSAXCWPN-WDSKDSINSA-N	141.174	-1.174	30	10	AAEE	
C=C[C@@H](CO)N=c1ncnc(NN)[nH]1	1931375890	PKQDYAYCZSAZPY-YFKPBYRVSA-N	196.214	-1.462	30	10	AAEE	
CC#CCNC(=O)[C@@H](N)CO	1931762998	GQCDHTDFTSYLSN-LURJTMIESA-N	156.185	-1.555	30	10	AAEE	
CN(C)[C@H]1CN(CC#CCO)C[C@H]1O	1934393866	QOGSVPIOGUSCDO-VHSXEESVSA-N	198.266	-1.411	30	10	AAEE	
O=C(C[C@]1(O)CCCNC1)NO	1953516783	XYYQJICIRVVNDR-SSDOTTSWSA-N	174.200	-1.004	30	10	AAEE	
NC(=O)[C@H]1COCCN1CC#CCO	1956266941	OMEIMEHDFFZNGA-MRVPVSSYSA-N	198.222	-1.832	30	10	AAEE	
N#CCC(=O)N[C@H]1CNCC[C@@H]1CO	1957290036	RRVRGIDQPHOVFB-SFYZADRCSA-N	197.238	-1.013	30	10	AAEE	
Cn1nnnc1CNCC#CCCO	2209515646	ZNBWAXJVPWHTAD-UHFFFAOYSA-N	195.226	-1.315	30	10	AAEE	
C=C(CO)CCN=c1nnc(=N)[nH][nH]1	2209561543	WWBFSKCMTGUSPO-UHFFFAOYSA-N	196.214	-1.548	30	10	AAEE	
O=C[C@H]1OCCOC[C@@H]1O	23701209	IAVUWVNWPCZITB-NTSWFWBYSA-N	146.142	-1.038	30	10	AAEE	
CS(=O)(=O)O[C@H]1CCNC1=O	34258656	NJXLGBQUOCGYMS-BYPYZUCNSA-N	179.197	-1.149	30	10	AAEE	
N#CCCNC(=O)COCCN	51864371	PMRDJGAEKSPCSB-UHFFFAOYSA-N	171.200	-1.008	30	10	AAEE	
C[C@H](N)C(=O)ON[C@@H](C)C(=O)O	59808888	BNVWPGLCPXQMDU-IMJSIDKUSA-N	176.172	-1.146	30	10	AAEE	
O=C[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	221048062	XRZIPPNVYYPJBM-JGWLITMVSA-N	162.141	-2.333	30	10	AAEE	
C=C(CN)CN1C[C@H](O)[C@H](O)C1	236238878	MWLBPJKUAWGFHQ-OCAPTIKFSA-N	172.228	-1.461	30	10	AAEE	
N#CC1(C(=O)N2C[C@H](O)[C@H](O)C2)CC1	236557024	XTLMBKXSDIFFNW-KNVOCYPGSA-N	196.206	-1.146	30	10	AAEE	
O/N=C1/COC[C@H](O)[C@@H]1O	306634779	WWDPGVWDOQOQRH-VUACRMHRSA-N	147.130	-1.431	30	10	AAEE	
C[C@H](O)[C@@H](O)C(=O)C=NO	307810504	ILPGCIHPBDMEEL-WVZVXSGGSA-N	147.130	-1.243	30	10	AAEE	
N[C@H](C=NO)[C@H](O)[C@H](O)[C@H](O)CO	308049636	FVDKDBIDDMOXSP-ARQDHWQXSA-N	194.187	-3.151	30	10	AAEE	
N#CCCN(CCO)CC(N)=O	308092187	UTBPZNDYEXIBGQ-UHFFFAOYSA-N	171.200	-1.320	30	10	AAEE	
CN(C)N=C[C@H](O)[C@H](O)[C@@H](O)CO	308239112	XILDCHAQSICKLB-ACZMJKKPSA-N	192.215	-2.391	30	10	AAEE	
C#C[C@H](COC)NC(=O)NCCO	379399003	GGILQKBFJKHHFB-SSDOTTSWSA-N	186.211	-1.074	30	10	AAEE	
CO[C@H]1CO[C@@H]([C@@H](C=O)OC)[C@@H]1O	383916853	DUZFWMLYPKAPFD-CWKFCGSDSA-N	190.195	-1.025	30	10	AAEE	
NC(=NO)C(=NO)C(=O)NO	396765229	WPQWDRFGHKEDLR-UHFFFAOYSA-N	162.105	-1.932	30	10	AAEE	
Cn1nnc(C[C@@H](C#N)C(=O)O)n1	642846542	VYDGWEGPRXGVFP-BYPYZUCNSA-N	181.155	-1.023	30	10	AAEE	
COC(=O)[C-]1N=C(C(=O)O)C#CN1	642865970	BICZLAQHPLDBPA-UHFFFAOYSA-N	181.127	-1.261	30	10	AAEE	
C[C@H](CCC#N)NC(C(N)=O)C(N)=O	695864819	OZGXXWFUQKCSKQ-RXMQYKEDSA-N	198.226	-1.393	30	10	AAEE	
Cn1nnnc1C[C@@](C)(O)C=O	697514355	LWMWPMOUMGWIJE-ZCFIWIBFSA-N	170.172	-1.298	30	10	AAEE	
COCC#CCNC[C@@H](O)[C@@H](C)O	717423582	SBSVPKOCNMHPKO-RKDXNWHRSA-N	187.239	-1.033	30	10	AAEE	
C[C@@H](C(=O)O)N(C)C(=O)C#CCN	717443781	LLRZRZQYPCMAOT-LURJTMIESA-N	184.195	-1.120	30	10	AAEE	
OCC#CCNCCCO	717543835	OHHPMWJAVNEGJA-UHFFFAOYSA-N	143.186	-1.046	30	10	AAEE	
C#CC[C@@H](CO)NC(=O)[C@@H](C)N	717699146	NJHYEWYBIZAXNR-RQJHMYQMSA-N	170.212	-1.166	30	10	AAEE	
C#C[C@@H](CO)NC[C@H](O)C(=O)O	718162836	BOCONEWHJSAXIY-WDSKDSINSA-N	173.168	-1.984	30	10	AAEE	
C#CCCNC(=O)[C]1C#CNN1	885194321	BITHTUKZSGKNHY-UHFFFAOYSA-N	162.172	-1.273	30	10	AAEE	
C=CC(=O)NC[C]1C#CC(=O)NN1	885198641	VZTZTSIPXGTPMV-UHFFFAOYSA-N	178.171	-1.542	30	10	AAEE	
O=C(N=C1C#C[C](O)NN1)[C@H]1CCN1	885210506	NLUYEPGNKWRAPE-RXMQYKEDSA-N	193.186	-1.753	30	10	AAEE	
C[C@@H](C#N)N(C)C(=O)CN1C#CNN1	885615459	STQCVGBXKITOLJ-ZETCQYMHSA-N	193.210	-1.400	30	10	AAEE	
CN1C#C[C-]([C@@H]2NC(=O)CC[C@@H]2N)N1	885687575	OSDJPVKEHGBSEZ-IMTBSYHQSA-N	193.230	-1.465	30	10	AAEE	
CN1C#C[C-]([C@@H](NN)[C@@H]2CCOC2)N1	885815386	HORCAWOSWXYWKC-APPZFPTMSA-N	195.246	-1.202	30	10	AAEE	
N#CCCNC(=O)[C@H](O)CCN	1880978629	PXTMJALDHHWTCP-ZCFIWIBFSA-N	171.200	-1.274	30	10	AAEE	
NC[C@H](O)C(=O)N(O)CCC(=O)O	1881776457	UKINKCLMQVTFHN-BYPYZUCNSA-N	192.171	-2.002	30	10	AAEE	
C=C[C@@H](N)C(=O)NCCNC(C)=O	1882535071	VTQAMAKYSBDFQR-SSDOTTSWSA-N	185.227	-1.248	30	10	AAEE	
C=C[C@H](N)C(=O)N(C)[C@@H](C)C(N)=O	1882535741	CTWZKJNNTNAJAS-WDSKDSINSA-N	185.227	-1.168	30	10	AAEE	
N[C@@H]1CCC(=O)N(CC#CCO)C1	1882577163	NKEUQLQFFTVYFK-MRVPVSSYSA-N	182.223	-1.068	30	10	AAEE	
C#CC(=O)N1C[C@@H]2CS(=O)(=O)[C@H]2C1	1887071618	HTCPYSBKEJOACY-RQJHMYQMSA-N	199.231	-1.125	30	10	AAEE	
N#CCNC(=O)CNO[C@@H]1CCOC1	1890081779	MMMVEFKDIAALPO-SSDOTTSWSA-N	199.210	-1.064	30	10	AAEE	
C#C[C@H](C)N[C@@]1(C(=O)O)COC[C@@H]1N	1893297248	FLSOAVMOGLIVCG-ZKWXMUAHSA-N	198.222	-1.221	30	10	AAEE	
CC(C)(CO)[C@@H](O)C(=O)NO	1923607722	WRHBEQWPQBIKNA-BYPYZUCNSA-N	163.173	-1.129	30	10	AAEE	
N#CCN1CCOC[C@H]1[C@H](O)CO	1928578122	UYUNOOGYEKOGMU-JGVFFNPUSA-N	186.211	-1.436	30	10	AAEE	
C#C[C@@]1(O)CCN(C[C@@](C)(O)CN)C1	1928983747	FSAXHYXELVYDQZ-VHSXEESVSA-N	198.266	-1.234	30	10	AAEE	
C#CC1CN(C(=O)CON)C1	1930580364	JUHLZBIFGPDXTQ-UHFFFAOYSA-N	154.169	-1.032	30	10	AAEE	
O=C1NC(=NCC2COC2)NC1=O	1933427669	XMAKCDXTJAUEOS-UHFFFAOYSA-N	183.167	-1.765	30	10	AAEE	
C#CCNC(=O)[C@H]1CNC[C@H](O)C1	1934304629	GHEOECDCIBDFKQ-HTQZYQBOSA-N	182.223	-1.294	30	10	AAEE	
C[C@@]1(CO)CNCCN1CC#CCO	1934398427	AHWCYCFZUBRHRK-JTQLQIEISA-N	198.266	-1.362	30	10	AAEE	
C#CC#CCNS(=O)(=O)NC	1953333855	MTMAQVKNZINATP-UHFFFAOYSA-N	172.209	-1.323	30	10	AAEE	
CNC(=O)NCCCN=C1NCCN1	1955357919	BJZDQECQJLNAFD-UHFFFAOYSA-N	199.258	-1.146	30	10	AAEE	
C=CCOC(=O)N1CC(N)(C(N)=O)C1	1956377784	XXEAPWSZHFZVII-UHFFFAOYSA-N	199.210	-1.193	30	10	AAEE	
C=C[C@@]1(O)CCN(C[C@H](N)CO)C1	2241787714	QZTBNLKJDKBXEV-DTWKUNHWSA-N	186.255	-1.071	30	10	AAEE	
C#CCN1CC[C@@H](O)[C@@H](O)[C@H]1C(=O)O	2297143883	NVZYXEJNHVYJFW-GJMOJQLCSA-N	199.206	-1.500	30	10	AAEE	
N#CCNC(=O)C(=O)N=c1[nH]cc[nH]1	82457903	OPSMRWKXRMOKPM-UHFFFAOYSA-N	193.166	-1.590	30	10	AAEE	
CC#CCN1CCNC[C@@H]1C(N)=O	84024381	NSASJPULZVFPIS-MRVPVSSYSA-N	181.239	-1.231	30	10	AAEE	
O=C[C@@H]1OC[C@H](O)[C@@H]1O	166195963	LUMDVVXXGDUTEH-YUPRTTJUSA-N	132.115	-1.694	30	10	AAEE	
C#CCN[C@@H](CCC(N)=O)C(=O)O	199923415	XXCKVKBUSXRGAX-LURJTMIESA-N	184.195	-1.072	30	10	AAEE	
C=CCOC[C@@H](O)[C@@H](O)[C@@H](O)CO	200584552	XJJMQZAVOGJKPB-RNJXMRFFSA-N	192.211	-1.736	30	10	AAEE	
NC(N)=N/C(N)=N/CCn1cccn1	215880471	PGCSNAMVEUWKNI-UHFFFAOYSA-N	195.230	-1.529	30	10	AAEE	
O=C1C(O)=C(O)[C@H](O)[C@@H]1O	221938016	BJSUHLBJFSONRP-NCGGTJAESA-N	146.098	-1.382	30	10	AAEE	
C[S@](=O)CCCN/C(N)=N\N	229291795	WQIWKDPBBKLPSV-NSHDSACASA-N	178.261	-1.467	30	10	AAEE	
C[C@H]1CN(/C(N)=N/N)C[C@@H](CO)O1	230076420	ZNTIRMWYIXGDQO-WDSKDSINSA-N	188.231	-1.744	30	10	AAEE	
N/N=C(\N)N[C@H]1CCC[C@@H]1CO	231322110	VSCQMFXQXSIYDN-RITPCOANSA-N	172.232	-1.075	30	10	AAEE	
O=C(CO)[C@@H](O)[C@H](O)CS	238687499	RXOSTXHDFXMSBZ-RFZPGFLSSA-N	166.198	-1.801	30	10	AAEE	
N#C[C@H](N)CNS(N)(=O)=O	260239475	SVDRWVLSDJKGNL-VKHMYHEASA-N	164.190	-2.370	30	10	AAEE	
N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1S	306919237	BACZRWFJSJTSAH-QZABAPFNSA-N	195.240	-2.318	30	10	AAEE	
Cn1[nH]c(CN/C(N)=N/O)cc1=O	307095303	CGHZWGLHUHLXIS-UHFFFAOYSA-N	185.187	-1.493	30	10	AAEE	
CN1CC(N/C(=N\N)NC2CC2)C1	307320213	UTTHYRVXUPTPIU-UHFFFAOYSA-N	183.259	-1.128	30	10	AAEE	
N#C[C@@H]1CNC[C@H](C#N)[C@H](O)[C@@H]1O	307452847	XUGJQMWRAQYMOE-KVFPUHGPSA-N	181.195	-1.409	30	10	AAEE	
C#CC(=O)N[C@@H]1CCN(C)C1=O	307460621	FRZBBRUWVLWHOD-ZCFIWIBFSA-N	166.180	-1.034	30	10	AAEE	
C#CCOCCNC(=O)C(=O)O	308086835	OZKIIIVKRHGSCB-UHFFFAOYSA-N	171.152	-1.163	30	10	AAEE	
C=CC[C@@H](CO)NC[C@@H](O)C(=O)O	321255984	RKSPIJOTOKQNFY-NKWVEPMBSA-N	189.211	-1.042	30	10	AAEE	
N=c1nc(C=NO)nc(O)[nH]1	378975170	MYJQKFLXRYPJJO-UHFFFAOYSA-N	155.117	-1.202	30	10	AAEE	
N#CCS(=O)(=O)n1ccnc1N	575564681	HJBKPMDDNWLTDC-UHFFFAOYSA-N	186.196	-0.833	30	10	AAEE	
C[C@@H](C=O)N(CCO)CCO	698632904	JOVLBGDPTODNRC-ZETCQYMHSA-N	161.201	-1.140	30	10	AAEE	
NCC#CC(=O)NCC1(CO)COC1	717543434	JMELJFUFPDJJPM-UHFFFAOYSA-N	198.222	-1.926	30	10	AAEE	
CN(C)CC#CCNC(=O)C1CNC1	717689523	FFXSGQDHXZVQSW-UHFFFAOYSA-N	195.266	-1.113	30	10	AAEE	
OCC#CCN=C1NCC(O)CN1	718192564	DLGLUHOGOGACND-UHFFFAOYSA-N	183.211	-2.108	30	10	AAEE	
C[C@H](N)C(=O)N(C)C[C]1NC#CN1	885201721	BMQUFDNPMIMILC-LURJTMIESA-N	181.219	-1.607	30	10	AAEE	
CC1=N[C-](N(C)CC(N)=O)NC#C1	885375630	GPJRYJJTMXRPAC-UHFFFAOYSA-N	179.203	-1.125	30	10	AAEE	
N=C=C1NC#C[C-](n2c#cc(N)n2)N1	885493170	COVVTORZYCVFTQ-UHFFFAOYSA-N	185.170	-1.353	30	10	AAEE	
C[C@@H](NC(=O)[C-]1C#CON1)C(=N)NO	885890659	KMGGQELTFYWJLP-SCSAIBSYSA-N	197.174	-1.525	30	10	AAEE	
CCC(=O)NC[C@H](O)CNCC#N	1320188721	OJLBRBWTJSGEGB-SSDOTTSWSA-N	185.227	-1.013	30	10	AAEE	
CC[C@@H](NC(=O)[C@@H](O)C=O)C(=O)O	1866087382	CRJJRUQFGJWFST-UHNVWZDZSA-N	189.167	-1.474	30	10	AAEE	
C#CCONC(=O)[C@H](O)CN	1880160453	KQGKHGZUIMSYLC-RXMQYKEDSA-N	158.157	-2.013	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H](N)C=C	1880952975	ZQYWGRRDFNCMMU-NKWVEPMBSA-N	168.196	-1.390	30	10	AAEE	
C#CCNC(=O)CN[C@@H](C)C(N)=O	1882885054	RNGIOYJCXLVYOR-LURJTMIESA-N	183.211	-1.801	30	10	AAEE	
C=C[C@H](O)CN1CC(O)(C(=O)O)C1	1883344133	HYQORZLMWVMYKA-LURJTMIESA-N	187.195	-1.335	30	10	AAEE	
CO[C@H]1COC[C@@H]1NC(=O)C#CCN	1884863750	ABLBUOPWVARULB-YUMQZZPRSA-N	198.222	-1.522	30	10	AAEE	
N#CCCN1CC2(C1)OC[C@@H](O)[C@H]2O	1886165663	AXDRJSJFUDEYPV-HTQZYQBOSA-N	198.222	-1.294	30	10	AAEE	
N#CCC1CN(CC(=O)NCCO)C1	1886774885	DXCWBBLDYWDATC-UHFFFAOYSA-N	197.238	-1.060	30	10	AAEE	
C#CCN[C@]1(C(=O)O)CCOC[C@@H]1N	1893122958	HBXYDQSITZWLFM-IONNQARKSA-N	198.222	-1.220	30	10	AAEE	
C#CCNC(=O)N1CNC(=O)C1	1923834655	YHXPFFBOSOSACN-UHFFFAOYSA-N	167.168	-1.282	30	10	AAEE	
C#CCN(CCO)[C@H](CN)C(=O)O	1933482994	DUWWLZDWTKFWIQ-SSDOTTSWSA-N	186.211	-1.674	30	10	AAEE	
CN=C1NC(=O)[C@]2(CCNC(=O)C2)N1	1955492682	FXISBNAPHLPBJU-MRVPVSSYSA-N	196.210	-1.660	30	10	AAEE	
C#C[C@@H](N)[C@]1(O)COC2(COC2)C1	2241846241	HDCILTVIWPFDOZ-VXNVDRBHSA-N	183.207	-1.133	30	10	AAEE	
O=C[C@H](O)[C@H](O)CC(=O)C(=O)O	30725096	IMUGYKFHMJLTOU-WUJLRWPWSA-N	176.124	-2.049	30	10	AAEE	in-vitro,metabolite
NC[C@@H](O)C1=CC(=O)C(=O)C=C1	36448056	WCHGCMBSJBGAKH-MRVPVSSYSA-N	167.164	-1.060	30	10	AAEE	
C[C@H](CS(C)(=O)=O)N/C(N)=N/O	81906316	PLPYCOARHMLTQJ-SCSAIBSYSA-N	195.244	-1.287	30	10	AAEE	
O=C[C@@H]1O[C@H](O)[C@H](O)[C@H]1O	82051558	BYJWRSBVRKMRDN-KLVWXMOXSA-N	148.114	-2.376	30	10	AAEE	
CN(O)C(=O)CN1CCNCC1	220311973	VZKQKBQXAUETIP-UHFFFAOYSA-N	173.216	-1.261	30	10	AAEE	
CCC(=O)[C@H](O)[C@@H](O)[C@@H](O)C=O	238232819	BFFUTVOGAAWHSQ-ACZMJKKPSA-N	176.168	-1.753	30	10	AAEE	
C=C[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)CO	238590667	TZKPOYYSNNHUBL-AXMZGBSTSA-N	177.200	-2.425	30	10	AAEE	
C#CC[C@H]1NC(=O)CNC1=O	238605421	VIHLVAOHQADCCP-RXMQYKEDSA-N	152.153	-1.376	30	10	AAEE	
CN1C[C@@H](C(=O)O)N[C@@H](C#N)C1	306194359	GBSHHUIMAMPOJE-WDSKDSINSA-N	169.184	-1.133	30	10	AAEE	
C=C1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O	306450975	RMBYUEIYCAYMIM-UCROKIRRSA-N	176.168	-1.415	30	10	AAEE	
Cn1nnc([C@H](O)C=O)n1	307606428	DOHCQARVKSQZCE-GSVOUGTGSA-N	142.118	-1.558	30	10	AAEE	
C#CCNC[C]1C#CC(=O)NN1	642817656	ARGPOTJATOCXCJ-UHFFFAOYSA-N	162.172	-1.621	30	10	AAEE	
C#CC(=O)NCCOCCNC	705960540	ZNKQKZIXYVIPGA-UHFFFAOYSA-N	170.212	-1.028	30	10	AAEE	
C#C[C@@H](CO)N[C@@H](C)CN	718200459	BCKQKWPZHDGVNF-BQBZGAKWSA-N	142.202	-1.083	30	10	AAEE	
CC(C)[C@@H](N)CN=C1NC(=O)C(=O)N1	722126957	RJFYUAQQGCHXKQ-YFKPBYRVSA-N	198.226	-1.428	30	10	AAEE	
N[C@H]1C[C@H](CN=C2NC(=O)C(=O)N2)C1	722142251	DKWNCJCDXKLNED-URHBZAFASA-N	196.210	-1.674	30	10	AAEE	
C#CCN(C)C(=O)C1=C=[N+](C)NN1	885359590	LLCGSOFPHNKYDO-UHFFFAOYSA-N	179.203	-1.703	30	10	AAEE	
NC1=C=[N+](CC(=O)NC2CC2)NN1	885390176	UNLAKPNCGVNJNT-UHFFFAOYSA-O	182.207	-2.230	30	10	AAEE	
CN(C[C@H]1CCN1)C(=O)[C-]1C#CON1	885757517	SVCCMOJKDHPHCS-SSDOTTSWSA-N	194.214	-1.166	30	10	AAEE	
C#CC1(O)CN(CC(=O)NC(N)=O)C1	934441118	LTAYTIKRNWNHON-UHFFFAOYSA-N	197.194	-2.139	30	10	AAEE	
N#C[C@@H]1CNCCN1C(=O)CCO	1179572496	LNDNUXLJNVMORK-SSDOTTSWSA-N	183.211	-1.307	30	10	AAEE	
C#C[C@@H](N)[C@H](O)c1ncn(C)n1	1881153057	GASDYUBNHYWNFE-RITPCOANSA-N	166.184	-1.191	30	10	AAEE	
C#CCCN1C[C@H](O)[C@@H](O)[C@@H]1CO	1883946438	VYCZYXJVYHBLJO-CIUDSAMLSA-N	185.223	-1.592	30	10	AAEE	
C#CC[C@H](N)COCC(=O)NCC#N	1884384894	IBLGSQDAZBUAPC-QMMMGPOBSA-N	195.222	-1.007	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H](C(N)=O)C1CC1	1886055245	OSFLVBMEZHJQSX-RQJHMYQMSA-N	197.238	-1.120	30	10	AAEE	
C#CC(=O)N[C@H]1CCOC[C@@H]1N	1929621866	NJSJIBPLPXJSIW-BQBZGAKWSA-N	168.196	-1.148	30	10	AAEE	
N[C@@H]1COC[C@]1(O)C(=O)C1=COCC1	1930134141	JWJOQKSPVQQDJQ-VXNVDRBHSA-N	199.206	-1.052	30	10	AAEE	
C#CCN(CCN)[C@@H](C)C(N)=O	1933487407	YZFHQSOCZUWGEA-ZETCQYMHSA-N	169.228	-1.246	30	10	AAEE	
NC1(CO)CCN(CC#CCO)CC1	1934399235	MCYBKLMNTPJWTE-UHFFFAOYSA-N	198.266	-1.232	30	10	AAEE	
N#C[C@H]1CNCCN1C[C@H](N)C(=O)O	1955892489	XDGOUZOLIKBQDQ-BQBZGAKWSA-N	198.226	-1.804	30	10	AAEE	
O=C(O)[C@H]1C[C@H](OCC#CCO)CN1	1956425313	PUIZUVDHSCFTFW-JGVFFNPUSA-N	199.206	-1.186	30	10	AAEE	
C#C[C@H](N)COCCOCC(N)=O	2209401331	AADNPUWQAMTMSS-ZETCQYMHSA-N	186.211	-1.535	30	10	AAEE	
C#CC(=O)N1CC[C@@](O)(CO)[C@H](O)C1	2209503687	VKUFOPDENYQKMY-VXNVDRBHSA-N	199.206	-2.064	30	10	AAEE	
C#C[C@@H]1COCCN1C[C@@H](O)C(=O)O	2209902777	NZBJOSUHDPNIBV-HTQZYQBOSA-N	199.206	-1.234	30	10	AAEE	
C#CCO[C@@H](C)[C@H](N)C(N)=O	2241623419	XSOQKWYKISNSJY-WDSKDSINSA-N	156.185	-1.163	30	10	AAEE	
C#CCNC(=O)[C@H]1C[C@@H](O)CN1	20434526	MCZZPHJPWHANBJ-RNFRBKRXSA-N	168.196	-1.541	30	10	AAEE	
NCC#CCNC(N)=O	90608325	ONTPWWFNHHIWQE-UHFFFAOYSA-N	127.147	-1.383	30	10	AAEE	
N#Cc1nccn1C[C@@H](N)C(N)=O	127856085	JOXHKAUQZFXGOQ-RXMQYKEDSA-N	179.183	-1.433	30	10	AAEE	
N#C[C@@H](CO)NCCO	130209391	GNQJXQCRPULJHX-YFKPBYRVSA-N	130.147	-1.547	30	10	AAEE	
NOC(=O)[C@H](N)Cc1cnc[nH]1	139851605	RWKUIFCPFAUOLP-RXMQYKEDSA-N	170.172	-1.304	30	10	AAEE	
CCN/C(=N/N)NCC(=O)N(C)C	165012615	ITBXAOIETIZINB-UHFFFAOYSA-N	187.247	-1.497	30	10	AAEE	
C/N=C(\N)N[C@H]1CN[C@@H](C(=O)O)C1	203596698	GQHRJCCIUTZATG-RFZPGFLSSA-N	186.215	-1.664	30	10	AAEE	
C=C[C@@H](O)[C@@H](O)C(=O)CO	212085811	ZBDMIKWXYIEVBU-INEUFUBQSA-N	146.142	-1.544	30	10	AAEE	
CC#CC(=O)NC[C@@H](O)C(N)=O	228505991	UBONHABMVIOWHM-RXMQYKEDSA-N	170.168	-2.028	30	10	AAEE	
C[C@@H](CN/C(N)=N/N)[S@](C)=O	232072336	HOTFSZMJGXVUCJ-AUIPBDMJSA-N	178.261	-1.469	30	10	AAEE	
CC(=O)O[C@H](C=O)[C@H](O)[C@@H](O)CO	238083852	AZRDGBGHKLRGTL-RRKCRQDMSA-N	192.167	-2.169	30	10	AAEE	
N#CC1[C@@H]2C(=O)N(CCN)C(=O)[C@@H]12	260834458	FMBABBATIHAKGQ-WDSKDSINSA-N	179.179	-1.300	30	10	AAEE	
B[C@@H]1O[C@@H](CO)[C@H](O)C1=C	306230205	KWECBBWDVJRIQK-KVQBGUIXSA-N	141.963	-1.746	30	10	AAEE	
CN/C(=N/N)c1cnn(C)n1	306256342	YGHJBLFCOVTLEK-UHFFFAOYSA-N	154.177	-1.345	30	10	AAEE	
N#CCN1CCNC[C@@H](O)C1	307084246	VYFDATVTQPFOKQ-SSDOTTSWSA-N	155.201	-1.224	30	10	AAEE	
C[C@@H]1COC[C@](C=O)(CO)N1	307610668	FTDXYZPRZPRALE-RQJHMYQMSA-N	159.185	-1.075	30	10	AAEE	
C#CCNC(=O)CNC[C@H](O)CO	379365019	NWAPIXFLOZHETB-ZETCQYMHSA-N	186.211	-2.321	30	10	AAEE	
O=C1NC(=NC2CSC2)NC1=O	575566374	APPQDJJCXWXUHO-UHFFFAOYSA-N	185.208	-1.296	30	10	AAEE	
O=C(CS)N1C[C@H](O)C[C@@H]1CO	699220343	VYNRFZJTMYTIIE-PHDIDXHHSA-N	191.252	-1.130	30	10	AAEE	
C=C[C@H](N)[C@@H](O)C(=O)O	713778822	FFEUACJEUXMIJC-IUYQGCFVSA-N	131.131	-1.055	30	10	AAEE	
C=CCNC(=O)NC1(C(N)=O)CNC1	715539911	JVCLKPYOIRPMMG-UHFFFAOYSA-N	198.226	-1.701	30	10	AAEE	
CN1C#CN[C-]1[C@@H](O)C(F)(F)CN	885570993	DSWZPBGVIVAKGN-RXMQYKEDSA-N	190.173	-1.116	30	10	AAEE	
O=C(C[C@@H]1CC(=O)N1)NCC#CCO	1639536851	LRTJWOIKNFOFBG-SSDOTTSWSA-N	196.206	-1.623	30	10	AAEE	
C=CCNC(=O)[C@@H](O)[C@H](C)N	1880157805	VPXHFNUILCQAFN-WDSKDSINSA-N	158.201	-1.003	30	10	AAEE	
O=C(CCO)N[C@@H](CS)C(=O)O	1881247272	NDNRTHIFCBNGOK-BYPYZUCNSA-N	193.224	-1.132	30	10	AAEE	
N#CC(C#N)NC(=O)c1cnn[nH]1	1881746582	UOFNKNHXUGVKKX-UHFFFAOYSA-N	176.139	-1.050	30	10	AAEE	
OCC#CCNC[C@@H]1CNCCO1	1883930547	RFJDNSJZAUONNH-SECBINFHSA-N	184.239	-1.440	30	10	AAEE	
C=C[C@@H](N)C(=O)N1CCNC(=O)[C@H]1C	1886067518	SBFXAHBNWNHDLU-RNFRBKRXSA-N	197.238	-1.153	30	10	AAEE	
C#CCN1CC([C@H]2NC(=O)NC2=O)C1	1886470530	ICXGMJKOXAGHSY-SSDOTTSWSA-N	193.206	-1.241	30	10	AAEE	
C#CCONC(=O)C1=C[C@H](O)[C@H](N)C1	1887269245	OCVNWEFMSVAOAT-SFYZADRCSA-N	196.206	-1.314	30	10	AAEE	
N#C[C@H]1CN(C(=O)CO)[C@H]2CCN1C2	1891655169	CULVWBPRQAJDSJ-YUMQZZPRSA-N	195.222	-1.213	30	10	AAEE	
C#CC[C@H](NC)[C@H](O)c1nnnn1C	1892639574	KVEFIQOQWYJIPI-BQBZGAKWSA-N	195.226	-1.145	30	10	AAEE	
C=C(C)CS(=O)(=O)NCC(N)=O	1923715429	IKNMWFNASPBMSJ-UHFFFAOYSA-N	192.240	-1.033	30	10	AAEE	
CN=C(NC)N[C@H](COC)C(N)=O	1932165127	OFSWRSSXWYUSNB-RXMQYKEDSA-N	188.231	-1.719	30	10	AAEE	
NOCCC(=O)NO	1935249229	FWPDEBCKXMDVPF-UHFFFAOYSA-N	120.108	-1.228	30	10	AAEE	
C=C(CN)[C@@H](O)CO	1952013403	LPDAZIGXOJTBFH-YFKPBYRVSA-N	117.148	-1.146	30	10	AAEE	
CO[C@@H](C#N)[C@H](O)CN	1952460931	BULDRRQNOXSSAZ-UHNVWZDZSA-N	130.147	-1.155	30	10	AAEE	
CN=C(NN)N[C@@H](C)c1cnn[nH]1	1953956572	BHLIHVFRRODUBF-BYPYZUCNSA-N	183.219	-1.096	30	10	AAEE	
C#CC#CCNC(=O)[C@H](N)[C@H](C)O	1954255992	HAEHXEVGHOSDPD-JGVFFNPUSA-N	180.207	-1.553	30	10	AAEE	
N#CCNC(=O)[C@]12C[C@](N)(CO1)C2	2241401071	DGNKFDZJPPMKOY-ZKCHVHJHSA-N	181.195	-1.114	30	10	AAEE	
C#CCONC(=O)[C@@H]1C[C@@H]1C(N)=O	2241515020	BQVGOCZCYPJMIJ-NTSWFWBYSA-N	182.179	-1.211	30	10	AAEE	
CS(=O)(=O)C[C@H](N)C=O	2246339712	LIKLGHGOBKXGTO-SCSAIBSYSA-N	151.187	-1.443	30	10	AAEE	
N#C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	34316805	NNWGBANFKDPMSI-CQOGJGKDSA-N	189.167	-2.648	30	10	AAEE	
CN(C)CCn1cnc(/C(N)=N/O)n1	61843716	UGNNDVMFIAGEMG-UHFFFAOYSA-N	198.230	-1.066	30	10	AAEE	
N#Cc1ncn([C@@H]2CNC[C@H]2O)n1	82524686	MUJUZXMFOCSMBR-PHDIDXHHSA-N	179.183	-1.345	30	10	AAEE	
N#CCCNC(=O)CN1CC(N)C1	83635847	KPRNFPBFPZUUDE-UHFFFAOYSA-N	182.227	-1.341	30	10	AAEE	
N/C(CSC[C@H](O)CO)=N/O	86659607	OYIIVJLIRPLFGK-SCSAIBSYSA-N	180.229	-1.181	30	10	AAEE	
C[C@]1(C#N)C(=O)O[C@H](CO)[C@H]1O	149113065	MDPCPNNVFAAMCN-WYDQCIBASA-N	171.152	-1.205	30	10	AAEE	
CO[N+]([O-])=CC(=O)N/C=C/C(N)=O	156395392	WWUHEQGWFDDSQX-MFNQIRJZSA-N	187.155	-1.756	30	10	AAEE	
N/N=C(/NCc1nnn[nH]1)NC1CC1	165214015	HFFRHLVQUPGASA-UHFFFAOYSA-N	196.218	-1.729	30	10	AAEE	
C#CC[S@@](=O)C[C@H](N)C(=O)O	199842265	WTAYUANDEYNVKT-ULHQUTTKSA-N	175.209	-1.220	30	10	AAEE	
CO/N=C(/C[C@H](O)CN)C(=O)O	207262654	VGTLAELLDGSTRZ-MOZAQFHVSA-N	176.172	-1.217	30	10	AAEE	
O=C[C@@H](O)C(=O)[C@H](O)CO	224625076	VLORFYJTOOVTFQ-QWWZWVQMSA-N	148.114	-2.532	30	10	AAEE	
O=C[C@@H](O)[C@@H](O)C(=O)N1CCCC1	238691447	JTFDJHKSVUUHQM-RNFRBKRXSA-N	187.195	-1.471	30	10	AAEE	
Cn1nc(NCC#N)c(=O)n(C)c1=O	306441054	KYONYBKNSAUERK-UHFFFAOYSA-N	195.182	-1.586	30	10	AAEE	
C#CCONC/C(N)=N/O	306443037	BPICVSCTYSURCL-UHFFFAOYSA-N	143.146	-1.113	30	10	AAEE	
N#C[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O	306494352	BCGLMPXVLIILJG-FCAWWPLPSA-N	145.114	-2.051	30	10	AAEE	
C/N=C(\NC)NCc1nnnn1C	307464937	CTDVLOFCJTULQM-UHFFFAOYSA-N	183.219	-1.495	30	10	AAEE	
C[C@@H](CC#N)NC(C(N)=O)C(N)=O	308136690	FVKKDCHUNPHKQC-BYPYZUCNSA-N	184.199	-1.783	30	10	AAEE	
C=CCN(CCO)C(=O)CC(N)=O	379375763	QLPSMEYXSNXBCX-UHFFFAOYSA-N	186.211	-1.131	30	10	AAEE	
C#CCN(CC#C)[C@@H](CN)C(=O)O	688568227	GDRWNNAMVBZCSX-QMMMGPOBSA-N	180.207	-1.033	30	10	AAEE	
N#CCN1CCNCCNC(=O)CC1	714131931	QQGGVCMKRXPVRV-UHFFFAOYSA-N	196.254	-1.079	30	10	AAEE	
C[C@@H](CNC(=O)C#CCN)C(=O)O	717443370	IFXVUCHULNPTAN-LURJTMIESA-N	184.195	-1.215	30	10	AAEE	
C#CC(=O)N1CC(=O)N(CCOC)C1	801590156	HYPXBAYFYZQQCL-UHFFFAOYSA-N	196.206	-1.106	30	10	AAEE	
COC1=C(N2CC(CO)C2)NC#CN1	885757305	FAGCVTMTSTZNDW-UHFFFAOYSA-N	195.222	-1.205	30	10	AAEE	
CN(C)C(=O)CN1C#C[C-](C(=O)O)N1	885841353	PIYYZWBDDLFWDG-UHFFFAOYSA-N	196.186	-1.528	30	10	AAEE	
CN1C#CN[C-]1N1CCOC[C@@H]1CO	885850410	RKMFIWQIPGOBKT-QMMMGPOBSA-N	196.230	-1.420	30	10	AAEE	
N#CCC(=O)OC[C@@H]1CNC(=O)CO1	1849573104	UDBYOCZLZSFXFK-LURJTMIESA-N	198.178	-1.042	30	10	AAEE	
C=C[C@H](N)C(=O)NOCC(N)=O	1880951788	QFZLNQQQEXJEER-BYPYZUCNSA-N	173.172	-1.967	30	10	AAEE	
C#CC[C@@H](N)C(=O)NOCCO	1881150818	WHACKRLKQXIJFB-ZCFIWIBFSA-N	172.184	-1.623	30	10	AAEE	
N#CCNC(=O)[C@@H]1COCC[C@H]1N	1881914581	JYUPXKUNOFSIGE-RNFRBKRXSA-N	183.211	-1.010	30	10	AAEE	
C#CCNC(=O)CN1C[C@@H](O)[C@@H]1C	1882455143	ZKRLDWQOBYCGFM-JGVFFNPUSA-N	182.223	-1.199	30	10	AAEE	
C=C[C@@H](N)C(=O)N1CCCNC(=O)C1	1886068208	GCDGWLHDCZCFEX-SSDOTTSWSA-N	197.238	-1.152	30	10	AAEE	
C#CC1(O)CN(C[C@@](C)(O)C(=O)O)C1	1917113916	GGSJZWOGYRMPOK-MRVPVSSYSA-N	199.206	-1.498	30	10	AAEE	
C#CC1(O)CN(C[C@H](CN)OC)C1	1917114620	RTWXYQUEDUALPW-QMMMGPOBSA-N	184.239	-1.360	30	10	AAEE	
C#CC1(O)CN(C[C@H](O)CC(=O)O)C1	1917136848	WWWKJFJYNPABTI-SSDOTTSWSA-N	199.206	-1.498	30	10	AAEE	
C#CCNC(=O)[C@@H](N)[C@@H](C)O	1923923127	UQXBVKJHMPKVPE-RITPCOANSA-N	156.185	-1.556	30	10	AAEE	
CCNC(=NC)N(C)C(CO)CO	1924609498	YNWNBSBPKQHDID-UHFFFAOYSA-N	189.259	-1.133	30	10	AAEE	
C#CCNC(=O)N1CC(N)C1	1953283445	MXUPUWKERZCJCO-UHFFFAOYSA-N	153.185	-1.028	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H]1C[C@H]1N	1953437982	HGNALILIYLICBU-DSYKOEDSSA-N	168.196	-1.556	30	10	AAEE	
CN(O)C(=O)[C@H](N)c1cn(C)nn1	1953820963	GRIYVQJVGZNWPT-RXMQYKEDSA-N	185.187	-1.338	30	10	AAEE	
C#CC[C@H](NC(=O)CNO)C(=O)O	1954721571	NKQULEUVDUHXLH-YFKPBYRVSA-N	186.167	-1.442	30	10	AAEE	
COCC#CC(=O)[C@@H](O)C=O	2208965584	DUOLDJQGXCHFSU-ZETCQYMHSA-N	156.137	-1.235	30	10	AAEE	
N#CCONC(=O)c1nc(CN)no1	2241702527	ISOOZTMWZBSDLU-UHFFFAOYSA-N	197.154	-1.287	30	10	AAEE	
C#CC(CO)(CO)OCCC(=O)O	2242296819	YLZPLKBBYFGRMF-UHFFFAOYSA-N	188.179	-1.166	30	10	AAEE	
C#CCN[C@@H]1COC[C@@H]1O	37872167	WXCFNGMVOGQSMX-RQJHMYQMSA-N	141.170	-1.031	30	10	AAEE	
CN(CCN)CC(=O)NCCC#N	54419254	SXHKEVHPBJEGLX-UHFFFAOYSA-N	184.243	-1.093	30	10	AAEE	
C=C(C(=O)O)[C@H](O)[C@H](O)CO	64540957	AMRFBLDPDYTSFS-UHNVWZDZSA-N	162.141	-1.659	30	10	AAEE	
N/C(CNCC(=O)NC1CC1)=N/O	70605687	ZYBASIORQQGYTB-UHFFFAOYSA-N	186.215	-1.399	30	10	AAEE	
N[C@H](C=O)CN1CCOCC1	84329414	OYQORCKOGCZVCO-ZETCQYMHSA-N	158.201	-1.155	30	10	AAEE	
CN/C(=N\N)NCc1nnn[nH]1	164679692	PGUGJGBVVOJVHC-UHFFFAOYSA-N	170.180	-2.262	30	10	AAEE	
CN/C(=N/N)N[C@@H](C)C[S@@](C)=O	164774407	YTXXNTAMKPWKNL-UJOLQPBBSA-N	192.288	-1.208	30	10	AAEE	
C#C[C@H](C)NC(=O)[C@H]1C[C@@H](O)CN1	229154626	FZXRLLDVNSNSJU-XLPZGREQSA-N	182.223	-1.153	30	10	AAEE	
CC(=O)O[C@@H]1[C@@H](O)[C@H](O)C[C@H]1C=O	238074959	JNZISMJNEQZCOE-YWIQKCBGSA-N	188.179	-1.141	30	10	AAEE	
C[C@H](CC(=O)NO)[C@H](N)C(=O)O	238451755	POCFOVJFUIKJIV-WUJLRWPWSA-N	176.172	-1.070	30	10	AAEE	
NCCNC(/C=N/O)=N/O	238587400	OTSQTRJDKMVAPG-XVNBXDOJSA-N	146.150	-1.218	30	10	AAEE	
N#C[C@@H](N)[C@H](O)[C@@H](O)[C@@H](O)CO	238635815	KPYSOEIBJBHDPC-VANKVMQKSA-N	176.172	-3.088	30	10	AAEE	
N#C[C@H]1CC(=O)[C@H](O)[C@@H](CO)O1	238658657	HDGYKIGRVBBMRC-QXRNQMCJSA-N	171.152	-1.410	30	10	AAEE	
N#C[C@@]12CC[C@@H](NC1=O)C(=O)N2	260051273	LYMOPDOGAXZRCE-FBCQKBJTSA-N	165.152	-1.343	30	10	AAEE	
C[C@@H]1NC(=O)N(C[C@@H](N)C#N)C1=O	261052431	JZRRTHURQJCGQV-WHFBIAKZSA-N	182.183	-1.222	30	10	AAEE	
CNN=C[C@H](O)[C@@H](O)[C@@H](O)CO	307978431	LERYQICKDGGCOU-HCWXCVPCSA-N	178.188	-2.733	30	10	AAEE	
O=C1N[C@H](O)/C(=C\O)C1=O	382637041	QBSHBZZBYDYWOL-HYLWAGPFSA-N	143.098	-1.554	30	10	AAEE	
C#CCOC(=O)[C@@]1(O)CCNC1	642863636	VHQRDMRKZBYKLN-MRVPVSSYSA-N	169.180	-1.113	30	10	AAEE	
N=C(N)N[C@@H](C(=O)O)[N+](=O)[O-]	687727506	GRCDOUUAVQVMPD-PVQJCKRUSA-N	162.105	-1.843	30	10	AAEE	
NC[C@H]1C[C@H]1C(=O)NCC#CC(=O)O	715195876	LLYKBCWXSBBCEX-RNFRBKRXSA-N	196.206	-1.215	30	10	AAEE	
CNC(=O)C[C@@H](C)NC(=O)C#CCN	717556472	OVVAELIHMQBDJU-SSDOTTSWSA-N	197.238	-1.411	30	10	AAEE	
C#C[C@@H](CO)NC(=O)C(F)(F)CN	718144593	SKMIQWRIEKETOY-YFKPBYRVSA-N	192.165	-1.309	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H](C)NC(C)=O	718175862	MAOOVFUSBXWINA-XPUUQOCRSA-N	198.222	-1.379	30	10	AAEE	
C#CC(=O)N1CCN(C(N)=O)CC1	722196786	XLKZSURYVQXTAP-UHFFFAOYSA-N	181.195	-1.158	30	10	AAEE	
CN1C#CN[C-]1[C@@H](N)CC(N)=O	885298884	GFPDPZIUHNPACP-YFKPBYRVSA-N	167.192	-1.868	30	10	AAEE	
CN1C#C/C(=C2\NC(CO)=NO2)N1	885375169	BTNYWZVETOXGDO-ALCCZGGFSA-N	180.167	-1.508	30	10	AAEE	
O=C1[C-]2C#CNN2C#CN1CC[CH-]O	885570376	FCIIHUFNJOROLW-UHFFFAOYSA-N	189.174	-1.016	30	10	AAEE	
C#C[C@H](CO)/N=C1/N[C-](N)N=C=C1F	885799578	ODZUYAGDSAKMRV-RXMQYKEDSA-N	195.177	-1.089	30	10	AAEE	
CN1C#CN[C-]1[C@@H](O)[C@]1(N)CCOC1	885849931	FGERDPPQADRRBZ-APPZFPTMSA-N	196.230	-1.592	30	10	AAEE	
O=C1CC[C@H](C(=O)NCC#CCO)O1	1119032530	CWGNHNWAAYZKFI-SSDOTTSWSA-N	197.190	-1.196	30	10	AAEE	
C=CCN1C[C@H](O)[C@H](O)[C@H]1CO	1877828312	ZZXXTINFPVOPOQ-GJMOJQLCSA-N	173.212	-1.429	30	10	AAEE	
C#C[C@@H](CO)N[C@H]1CN[C@@H]1C	1880430638	KRSKFVMAALLRHB-CSMHCCOUSA-N	154.213	-1.070	30	10	AAEE	
N#CC[C@@H](O)CN1C(=O)CNC1=O	1884122694	QODYMANOTNEPKK-RXMQYKEDSA-N	183.167	-1.187	30	10	AAEE	
C#CC(CO)(CO)N[C@@H]1CN[C@H](C)C1	1887171779	SEFLELSDKDKZCJ-BDAKNGLRSA-N	198.266	-1.317	30	10	AAEE	
N#CCNS(=O)(=O)[C@H]1CC[C@@H]1N	1887814384	HHCATRRCHJTTLV-WDSKDSINSA-N	189.240	-1.081	30	10	AAEE	
O=C1CN(C[C@@H]2CO2)CC(=O)N1	1951329908	WRPCKCUUALIZMF-RXMQYKEDSA-N	170.168	-1.656	30	10	AAEE	
N#CCNCc1nc(=O)o[nH]1	1953334716	AXQRGZNRDQLIRR-UHFFFAOYSA-N	154.129	-1.024	30	10	AAEE	
C#CC1(O)CN(C[C@@H](N)[C@H](C)O)C1	1954256161	LJOOOAFGVYXMDR-JGVFFNPUSA-N	184.239	-1.626	30	10	AAEE	
COCC#CC(=O)[C@H](O)CN	2208966887	PWKLVRTXRYKUFY-SSDOTTSWSA-N	157.169	-1.475	30	10	AAEE	
O=C(NO)[C@@H]1CCCN1C1CNC1	2241946606	LUUKEGFBAWZVBK-ZETCQYMHSA-N	185.227	-1.072	30	10	AAEE	
CS(=O)(=O)O[C@H](CN)CON	1547632	ZSNNANKILXFOFC-SCSAIBSYSA-N	184.217	-1.820	30	10	AAEE	
C=C[C@H]1[C@H](N)C(=O)N1S(=O)(=O)O	81170390	UVVJNDGUNBDYPL-IMJSIDKUSA-N	192.196	-1.487	30	10	AAEE	
N#CCS(=O)(=O)NCCN	83918414	BECNNUICVQEXMX-UHFFFAOYSA-N	163.202	-1.612	30	10	AAEE	
N#CCNC[C@@H](O)CO	85247901	HKTOHXZLHMLALY-RXMQYKEDSA-N	130.147	-1.547	30	10	AAEE	
C#CCN(CC(=O)O)C(=O)CN	86140275	JMUHFZGPWNTAKB-UHFFFAOYSA-N	170.168	-1.509	30	10	AAEE	
C#C[C@@](C)(N)[C@H](O)CO	212004716	MVSQXDPVQRVLEM-PHDIDXHHSA-N	129.159	-1.310	30	10	AAEE	
C#CC[C@H](N)C(=O)NOCC(=O)O	219157364	BQOXXNMFEZHAOI-YFKPBYRVSA-N	186.167	-1.531	30	10	AAEE	
CN1CCCN(C)[C@@H](/C(N)=N\N)C1	227689868	JSZCITJIFXTAMA-SSDOTTSWSA-N	185.275	-1.147	30	10	AAEE	
C=C(CN)CN1C[C@H](O)[C@@H](O)C1	236238803	MWLBPJKUAWGFHQ-YUMQZZPRSA-N	172.228	-1.461	30	10	AAEE	
C#CC[C@H](NC(=O)[C@H](C)N)C(N)=O	238471733	HYHWLEOFAMDTEU-WDSKDSINSA-N	183.211	-1.673	30	10	AAEE	
N#C[C@@H]1[C@H](O)C[C@@H](N)[C@@H]1O	238656355	LBMJJVCHODYNSB-KVTDHHQDSA-N	142.158	-1.421	30	10	AAEE	
N#C[C@@H]1OCCN[C@H]1CO	260586949	PXZWYTCWMWBODG-WDSKDSINSA-N	142.158	-1.141	30	10	AAEE	
C=C[C@H](O)[C@@H]1NC[C@H](O)[C@@H](O)[C@H]1O	306398175	LYJPORADZVAIRW-ZXVYDBTHSA-N	189.211	-2.412	30	10	AAEE	
C#C[C@@](O)(C=C)[C@@H](O)CO	306535405	FYLGHLWGPXXHML-NKWVEPMBSA-N	142.154	-1.110	30	10	AAEE	
C#CCONC(=O)CNCCOC	308481821	NNGVFBYSWUHXKU-UHFFFAOYSA-N	186.211	-1.097	30	10	AAEE	
NC(=O)CN1CCN(CC=O)CC1	700812504	SXRQKGAMFWRDKY-UHFFFAOYSA-N	185.227	-1.712	30	10	AAEE	
C#CC(=O)NC1(C(N)=O)CNC1	715564365	FCODUFVVQSIKJN-UHFFFAOYSA-N	167.168	-2.437	30	10	AAEE	
NCC#CC(=O)N1CC[C@@H](O)C1	717444587	YRGPSGSHFSDFJI-SSDOTTSWSA-N	168.196	-1.458	30	10	AAEE	
CO[C@H](C)[C@@H](N)C(=O)NO	885233768	XCYNOIALBZJBMW-QWWZWVQMSA-N	148.162	-1.146	30	10	AAEE	
O=C1NCC[C@H]1CCN1C#CNN1	885375819	POFHVCSZCRWOFR-ZETCQYMHSA-N	180.211	-1.244	30	10	AAEE	
C[C-]1N=C(C(=O)NC2CNC2)C#CN1	885593781	RVXWRZFMLMEPRX-UHFFFAOYSA-N	191.214	-1.411	30	10	AAEE	
CN1NC(CN)=C=C1C(=O)NCC#N	885614977	ZQHCDCHRTQLIDJ-UHFFFAOYSA-N	193.210	-1.598	30	10	AAEE	
CN1C#CN[C-]1[C@H]1CNC[C@H]1C(N)=O	885687459	KTVCQKCTGSBETD-RQJHMYQMSA-N	193.230	-1.750	30	10	AAEE	
O=C[C@@H](O)C(=O)N1CCNCC1=O	1866358378	DJWBXHIARQNMJW-RXMQYKEDSA-N	186.167	-2.495	30	10	AAEE	
C=C[C@H](N)C(=O)NCC#CCO	1880959469	YLRASZZXUGCHKZ-ZETCQYMHSA-N	168.196	-1.388	30	10	AAEE	
C#CC(=O)N1C[C@@H](O)C[C@H]1CN	1881031052	DGPWNRBXICXSIH-BQBZGAKWSA-N	168.196	-1.460	30	10	AAEE	
C#C[C@]1(O)CCN(C[C@H](CN)CO)C1	1887260456	SFUAHBLIPBSYRQ-UWVGGRQHSA-N	198.266	-1.376	30	10	AAEE	
C#CCNC(=O)CCN=C1NCCN1	1887688069	ZHOLDCBEUHMDOS-UHFFFAOYSA-N	194.238	-1.325	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H](O)CC	1923529677	NICRIZCJSNJJBA-RNFRBKRXSA-N	171.196	-1.132	30	10	AAEE	
CNC(=O)NCC(=O)N(C)O	1923854998	AOHUNFYSUYYIEC-UHFFFAOYSA-N	161.161	-1.237	30	10	AAEE	
O=C[C@@H](O)[C@H]1CCN1	1930842814	HRQVEZFPJAVTCG-RFZPGFLSSA-N	115.132	-1.092	30	10	AAEE	
O=CCN1C[C@@H]2C[C@H]1[C@@H](O)[C@@H]2O	1953513461	TVCWVAQOONNFPB-RULNZFCNSA-N	171.196	-1.389	30	10	AAEE	
CONCC(=O)N(O)CC(=O)O	1953598524	WTEAQPNLPNNUNY-UHFFFAOYSA-N	178.144	-1.560	30	10	AAEE	
C#C[C@@H](CO)N[C@@H]1CCNC(=O)C1	1954484794	JDVMZXURFZNRLT-JGVFFNPUSA-N	182.223	-1.151	30	10	AAEE	
CN1CCN(C[C@@H]2CO2)C[C@H]1CO	1954822161	KSJHJDMRPDCELX-DTWKUNHWSA-N	186.255	-1.007	30	10	AAEE	
C#CC[C@H](NC(=O)[C@@H]1C[C@H]1N)C(=O)O	1955093894	HICPMRWKCGSBSV-QYNIQEEDSA-N	196.206	-1.074	30	10	AAEE	
O=C(O)C#CCNC(=O)NC1COC1	1956322855	WBPDLCWMLVPBAH-UHFFFAOYSA-N	198.178	-1.228	30	10	AAEE	
O=CCN1C[C@H](O)[C@@H](O)[C@H](CO)C1	2242187716	LODDEIZXWSBZGK-FXQIFTODSA-N	189.211	-2.169	30	10	AAEE	
C#CC(CO)(CO)N[C@@H]1CC[C@H]1N	2242286450	DCZBMRRAKZTQCP-HTQZYQBOSA-N	184.239	-1.578	30	10	AAEE	
NC(=O)CC[C@H](N)C=O	5828346	FAYGHIHBKVQGDC-BYPYZUCNSA-N	130.147	-1.222	30	10	AAEE	
C#CCn1c(=O)cc(N)[nH]c1=O	36437826	LEKYEGDJZFFILY-UHFFFAOYSA-N	165.152	-1.248	30	10	AAEE	
NCC(=O)ON1CCOCC1	39058152	SSHFQHNJYCRHKY-UHFFFAOYSA-N	160.173	-1.265	30	10	AAEE	
C=CCNC(=O)c1c[nH]c(=O)[nH]c1=O	82299498	OPWYLWKIMBPPMJ-UHFFFAOYSA-N	195.178	-1.021	30	10	AAEE	
N#CCN1C(=O)CC[C@H](N)C1=O	84386416	IXHVHBFTZWEUMZ-YFKPBYRVSA-N	167.168	-1.014	30	10	AAEE	
C=C[C@@H](O)[C@@H](O)[C@@H](O)CNC	140144790	PTBNJJOIRMQWLZ-DSYKOEDSSA-N	161.201	-1.526	30	10	AAEE	
CN/C(=N\N)N[C@H](C)c1nnc[nH]1	230433277	WAIIHXBMVSMUQY-SCSAIBSYSA-N	183.219	-1.096	30	10	AAEE	
NNOC(=O)CCSCC(N)=O	300757811	KVKSXXAASQLKHV-UHFFFAOYSA-N	193.228	-1.484	30	10	AAEE	
CO[C@H]1COCC[C@H]1N/C(N)=N/N	306379173	HQBHXLAAYIKZBF-RITPCOANSA-N	188.231	-1.432	30	10	AAEE	
C#C[C@]1(O)[C@@H]2OC[C@@]1(CO)O[C@H]2O	307503773	JVBIJHJKNITUPC-XUTVFYLZSA-N	186.163	-2.171	30	10	AAEE	
CO/N=C1/CO[C@H](CO)[C@@H](O)[C@H]1O	307571173	DVPNVMDRASFXGU-XENZOMSLSA-N	191.183	-1.898	30	10	AAEE	
C#C[C@@]1(O)CCCN(C(=O)CON)C1	708693709	YYFYXSSFRFMICG-SECBINFHSA-N	198.222	-1.137	30	10	AAEE	
C[C@H](COCCN)NCC#CCO	717514778	RPHNXYJHHVDFKS-SECBINFHSA-N	186.255	-1.065	30	10	AAEE	
Cn1cc(CNC(=O)C#CCN)cn1	717527350	FENYHLKKMYQMSE-UHFFFAOYSA-N	192.222	-1.002	30	10	AAEE	
C=C[C@@H](CO)NC(=O)[C@@H](N)COC	717568528	QVPDKGVRSJBWED-BQBZGAKWSA-N	188.227	-1.377	30	10	AAEE	
CN1C#C[C-](C[C@H]2CNC[C@@H]2O)N1	885392000	BBYHNROJGDVADW-CBAPKCEASA-N	180.231	-1.100	30	10	AAEE	
C[C-]1C#CN(C[C@H](O)CN)C(=O)N1	885428545	XUXGVGBEVBGZAA-SSDOTTSWSA-N	182.203	-1.156	30	10	AAEE	
NC[C-]1N=C(N2CC[C@@H](O)C2)C#CN1	885686103	IBXMVOYOXRLMIO-SSDOTTSWSA-N	193.230	-1.536	30	10	AAEE	
C[N+]1=C=C(C(=O)C2(CN)CCC2)NN1	885687417	FZKCMOMCFAOKFY-UHFFFAOYSA-N	195.246	-1.097	30	10	AAEE	
C=CCOCOC1(C(N)=O)CNC1	1881940339	GERBIEQZWGDONN-UHFFFAOYSA-N	186.211	-1.010	30	10	AAEE	
N#CCNC(=O)CN1C[C@@H]2COC[C@H]21	1892483602	JHLGXARWNNHKFV-HTQZYQBOSA-N	195.222	-1.043	30	10	AAEE	
C#C[C@H](O)Cn1cnnn1	1928695156	YILVMDFYQNAQHU-YFKPBYRVSA-N	138.130	-1.333	30	10	AAEE	
CCN=C(N=c1nc(C)n(C)[nH]1)NN	1929099363	FIZJTBQOIDDBNP-UHFFFAOYSA-N	197.246	-1.203	30	10	AAEE	
CO[C@]1(C(=O)NOCC#N)CCNC1	1930363455	JKCAELVFNSYWOT-MRVPVSSYSA-N	199.210	-1.064	30	10	AAEE	
N#C[C@H](NCCO)[C@@H]1CCN1	1930832255	WWRLVENWPRZYPW-BQBZGAKWSA-N	155.201	-1.178	30	10	AAEE	
Cn1ncnc1C=NNC(N)=S	1932758747	LUVBOSHPXYZJCN-UHFFFAOYSA-N	184.228	-1.018	30	10	AAEE	
C[C@@H](C#N)CNC(=O)CN1CC(N)C1	1956724439	OOWVGYRWOTXGDH-ZETCQYMHSA-N	196.254	-1.095	30	10	AAEE	
OC[C@@H]1C[C@@H]1CN=C1NCC(O)CN1	1957212982	NJBNHIMQHPIXTL-RQJHMYQMSA-N	199.254	-1.476	30	10	AAEE	
C#CCONCCOCC(N)=O	2209097546	HAQTXGIMLXKDPF-UHFFFAOYSA-N	172.184	-1.357	30	10	AAEE	
C#CCN(OC)C(=O)[C@]1(N)C[C@@H](O)C1	2241792201	FKOYGQFCYRRVFJ-OTSSQURYSA-N	198.222	-1.138	30	10	AAEE	
N=C(NN)NCCC#CCO	2297009393	VAPBQTUKJOCYKH-UHFFFAOYSA-N	156.189	-1.640	30	10	AAEE	
C#CC(=O)NC1[C@@H]2CNC[C@H]12	36236366	GWLPCVKRAWPZQQ-OFWQXNEASA-N	150.181	-1.046	30	10	AAEE	
N/C(=N/O)c1ncc[nH]c1=O	54381982	MPNRKKVVZQAQFO-UHFFFAOYSA-N	154.129	-1.136	30	10	AAEE	
N/N=C(/N)NCCc1nc[nH]n1	82956035	ZAMHKWWMRJCSFM-UHFFFAOYSA-N	169.192	-1.875	30	10	AAEE	
CN/C(=N/N)N1CCS(=O)CC1	164670753	QDJOISBWPOHGDR-UHFFFAOYSA-N	190.272	-1.500	30	10	AAEE	
C#C[C@H](C)NC(=O)CNC(=O)CN	166824228	OYPCMCCGHBHYSP-LURJTMIESA-N	183.211	-1.801	30	10	AAEE	
O=[N+]([O-])/N=C1/NCCN1[N+](=O)[O-]	169406315	JDKSKUSUJZBODG-UHFFFAOYSA-N	175.104	-1.369	30	10	AAEE	
C#CCN1CCNC[C@@H](O)C1	306491150	NGWAYLFCZZZLCD-MRVPVSSYSA-N	154.213	-1.114	30	10	AAEE	
C[C@]1(C#N)C(=O)O[C@@H](CO)[C@@H]1O	306587129	MDPCPNNVFAAMCN-KZLJYQGOSA-N	171.152	-1.205	30	10	AAEE	
C[C@](O)(CO)CNC(=O)CC#N	308052845	STBMLMDUCDPBOK-SSDOTTSWSA-N	172.184	-1.240	30	10	AAEE	
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COC(=O)C#CC(=O)OCC#CCO	238347049	OHZHMPDXERYZFC-UHFFFAOYSA-N	196.158	-1.298	30	10	AAEE	
N#CC[C@]1(C(N)=O)CC(=O)NC1=O	238548156	BLDWVJMGEQOEBF-SSDOTTSWSA-N	181.151	-1.582	30	10	AAEE	
NC[P+](CN)(CN)CN	238587230	UVFFKZKSVGHYID-UHFFFAOYSA-N	151.174	-1.331	30	10	AAEE	
C=C1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O	299808855	AIYOOBQDHHRCGH-GGTDAZAQSA-N	176.168	-2.639	30	10	AAEE	
CC(=O)N1C[C@@H](O)C[C@H]1C(=O)NO	306313991	PGNYTHVCDCKXDA-WDSKDSINSA-N	188.183	-1.527	30	10	AAEE	
C=C(CN)CN1C[C@@H](CO)[C@@H](O)C1	316758594	QVNUDXLPQFMFJI-IUCAKERBSA-N	186.255	-1.214	30	10	AAEE	
N#C[C@H](CNN)CN1CCOCC1	318800469	RZEHYWRXCJRLDY-MRVPVSSYSA-N	184.243	-1.078	30	10	AAEE	
C[C@@H](N)C(=O)NC[C-]1C#CN(C)N1	642816481	BIJDORAHOOKVOD-ZCFIWIBFSA-N	181.219	-1.607	30	10	AAEE	
NCCN1NNN/C1=C1/C#CS#C1	642818789	GMOAMARJKHSCBS-VOTSOKGWSA-N	195.251	-1.347	30	10	AAEE	
CO[N+]([O-])=C1C(=O)COC1=O	687751173	ZJWVPFFBMZLWMM-UHFFFAOYSA-N	159.097	-1.375	30	10	AAEE	
C#CCONC(=O)[C@H](OC)C(=O)O	713288950	GFLDKLQHXUNPOF-YFKPBYRVSA-N	187.151	-1.233	30	10	AAEE	
O=C[C@H](O)[C@H]1CCS(=O)(=O)C1	716083089	OSKSUGIAKFBJDW-WDSKDSINSA-N	178.209	-1.019	30	10	AAEE	
N[C@H]1CCCN(CC#CCO)C1=O	717474726	CMUPZUMNVVEUAH-QMMMGPOBSA-N	182.223	-1.068	30	10	AAEE	
C#C[C@H](CO)NC(=O)CN(C)C	718138813	DNKTXBVVYMCOTM-SSDOTTSWSA-N	170.212	-1.342	30	10	AAEE	
N=C=C1NC#CN1CC1(CO)COC1	885612575	OITYTLAFGYMBHC-UHFFFAOYSA-N	193.206	-1.091	30	10	AAEE	
C[N+]1=C=C(C(=O)[C@H]2CC[C@H](N)C2)NN1	885687621	UVEUGXXIBSKNCT-BQBZGAKWSA-N	195.246	-1.098	30	10	AAEE	
O=C([C-]1C#CON1)N1CCC[C@@H](O)C1	885800086	ZVXWOOKXBYUIEN-SSDOTTSWSA-N	195.198	-1.003	30	10	AAEE	
CCNC(=O)CC(=O)N[C@H](C#N)CO	1297879959	HDVCQWFOGIOADN-ZCFIWIBFSA-N	199.210	-1.487	30	10	AAEE	
CC#CC(=O)N(C)[C@@H](COC)C(N)=O	1324600119	GQXDTYADHJUALB-ZETCQYMHSA-N	198.222	-1.032	30	10	AAEE	
C=C(CO)C(=O)N[C@@H]1CCN(C)C1=O	1467354035	OSBAEWVYAYEOCU-SSDOTTSWSA-N	198.222	-1.118	30	10	AAEE	
CC#CCC(=O)N[C@@H]1CNC[C@H]1O	1878164438	DFKLHSNAXPZNBF-HTQZYQBOSA-N	182.223	-1.151	30	10	AAEE	
C#C[C@H](N)COC[C@](C)(O)CO	1880675172	VJXNUBYKUSSTBY-JGVFFNPUSA-N	173.212	-1.293	30	10	AAEE	
N#CC[C@H](O)CS(=O)(=O)CCN	1881575841	IYHGNMAEBPJZAI-LURJTMIESA-N	192.240	-1.366	30	10	AAEE	
C#C[C@H](N)COC[C@H](O)CN(C)C	1881940280	DGDOBELYWNHUOP-DTWKUNHWSA-N	186.255	-1.114	30	10	AAEE	
NCC#CCOCC1(CO)COC1	1881940325	DRCRIWUKXDSKNO-UHFFFAOYSA-N	185.223	-1.026	30	10	AAEE	
C#CC(=O)N1CC[C@H](O)C[C@@H]1CO	1883942289	MKDFXLHNCWMXDZ-SFYZADRCSA-N	183.207	-1.036	30	10	AAEE	
C=C[C@@H](N)C(=O)NCc1nnn(C)n1	1886074161	AGOADTPWDSRTBC-RXMQYKEDSA-N	196.214	-1.660	30	10	AAEE	
C#CC[C@@H](CO)NC(=O)C#C[C@H](C)N	1889817548	WTZNLSDOECHFHD-IUCAKERBSA-N	194.234	-1.163	30	10	AAEE	
C=CCNC(=O)CN1CC[C@@H]1C(N)=O	1892484628	UQCSHGSWFQVQCF-SSDOTTSWSA-N	197.238	-1.152	30	10	AAEE	
O=CCN1CCOC[C@H]1[C@H](O)CO	1928569218	DYPXVGAUFWXQKZ-JGVFFNPUSA-N	189.211	-1.761	30	10	AAEE	
C#CCC[C@H](Cn1cnnn1)NN	1928696745	RLWXZPPYGLJSHE-SSDOTTSWSA-N	180.215	-1.082	30	10	AAEE	
C#CCC(=O)N1CC(NC(N)=O)C1	1954693144	LEOQZVQDXNNALT-UHFFFAOYSA-N	181.195	-1.111	30	10	AAEE	
N[C@@H]1CC(=O)N(OCC#CCO)C1	2209398016	BQBTYNDKWYLYJR-SSDOTTSWSA-N	184.195	-1.527	30	10	AAEE	
C[C@]1(NC(=O)C#CCN)CCNC1=O	2242174239	UUIHAPDAWYFSMA-VIFPVBQESA-N	195.222	-1.657	30	10	AAEE	
C[C@@H](C#N)N1CC2(C1)OC[C@@H](O)[C@H]2O	2297143894	OVJQVGBDCMULQX-XLPZGREQSA-N	198.222	-1.295	30	10	AAEE	
C=CCOC[C@H]1NC(=O)CNC1=O	39114471	XZIXPQBONZMFCC-ZCFIWIBFSA-N	184.195	-1.196	30	10	AAEE	
N/N=C(/N)NC1CCC(C(N)=O)CC1	82955592	ZLOKBXBWNHKJBX-UHFFFAOYSA-N	199.258	-1.192	30	10	AAEE	
C#CC(=O)N[C@H](COC)C(=O)O	88000156	UJNAIGUMTQLTBX-RXMQYKEDSA-N	171.152	-1.165	30	10	AAEE	
N#C[C@@H]1C(=N)NC(=N)NC1=O	100326457	VGIJXRUWQVEPKV-UWTATZPHSA-N	151.129	-1.242	30	10	AAEE	
NCCC[C@H](O)C(=O)NO	104642357	XEPNRIOLIGJRAP-BYPYZUCNSA-N	148.162	-1.408	30	10	AAEE	
C#CC[C@H](N)C(=O)N(C)CC(=O)O	128462670	FPKIEVPMZPYKHA-LURJTMIESA-N	184.195	-1.120	30	10	AAEE	
O=C[C@H](O)[C@H](O)[C@@H](O)CF	144645389	APUXOCNWXSPZLI-VAYJURFESA-N	152.121	-1.763	30	10	AAEE	
Cn1ccc(C/N=C(\N)N=C(N)N)n1	215902785	IKXDMVACOJDXSC-UHFFFAOYSA-N	195.230	-1.492	30	10	AAEE	
N#Cc1nc(N)c2c(n1)C(=O)NC2=O	259753668	UEWMZUPTPNFFIC-UHFFFAOYSA-N	189.134	-1.186	30	10	AAEE	
N#CCCN1CC(=O)NC(=O)CC1=O	261089673	UXUXTRAYYCEJFT-UHFFFAOYSA-N	195.178	-1.225	30	10	AAEE	
C#CCNC1(CN)COCCOC1	306260006	UNVZWDZGCCEUPQ-UHFFFAOYSA-N	184.239	-1.047	30	10	AAEE	
C#CCCN1CC[C@@](O)(C(N)=O)C1	306283391	IIRIAWGDTAEQAV-VIFPVBQESA-N	182.223	-1.068	30	10	AAEE	
OC[C@@H]1O[C@H](O)C(=NO)[C@H](O)[C@@H]1O	308124204	AAWVLDHDEPWXJU-YGIVHSIPSA-N	193.155	-2.752	30	10	AAEE	
O=CCCC(=O)N[C@@H]1COC[C@@H]1O	379383992	MJXUQCVDJQVPHN-RQJHMYQMSA-N	187.195	-1.159	30	10	AAEE	
NN=C[C@H](N)[C@H](O)[C@H](O)[C@@H](O)CO	388439423	SNUXGKIHLBLRSZ-OMMKOOBNSA-N	193.203	-3.667	30	10	AAEE	
O=C(Cn1ccnn1)NO	606245014	RAEMOYDQKTUZRA-UHFFFAOYSA-N	142.118	-1.217	30	10	AAEE	
C#CC[C@@H](NN)c1nnn(C)n1	697239027	KKHCBECFUVTHAO-RXMQYKEDSA-N	166.188	-1.262	30	10	AAEE	
NC(=O)NC(=O)CNCC#CCO	717438028	NMUWAKZQAIRGPH-UHFFFAOYSA-N	185.183	-2.233	30	10	AAEE	
CC#CC[C@@H](CO)NC[C@@H](O)CO	717711564	XQWPFJFYOZYWRO-DTWKUNHWSA-N	187.239	-1.297	30	10	AAEE	
C/N=C(/NN)NCc1cc[nH]n1	718138223	KQPDAXYCVUXJNZ-UHFFFAOYSA-N	168.204	-1.052	30	10	AAEE	
C#C[C@H](CO)NC[C@@H](C)O	718184639	MTUKQVQZMUVSJZ-RNFRBKRXSA-N	143.186	-1.049	30	10	AAEE	
N[C@@H]1CC[C@H](NC(=O)[C]2C#CNN2)C1	885211128	SXTIXVIGWAVDMS-RQJHMYQMSA-N	193.230	-1.417	30	10	AAEE	
C#C[C@@H](O)C1=C=NN2CCNC[C-]12	885355767	JCDOSBLZENJWQI-SECBINFHSA-N	176.199	-1.058	30	10	AAEE	
CC1=N[C-](C[C@H](N)C(N)=O)NC#C1	885375653	HWFOSQDCYBGZJP-LURJTMIESA-N	179.203	-1.296	30	10	AAEE	
O=C1CN(C2=C(F)NC#CN2)CCN1	885799557	MRGAFAKMQFGNIK-UHFFFAOYSA-N	196.185	-1.375	30	10	AAEE	
CN(CCO)C(=O)[C@@H](O)C=O	1866359016	SAIIBPDBEZWAPA-YFKPBYRVSA-N	161.157	-2.003	30	10	AAEE	
C=C[C@@H](O)CN1C[C@@H](O)C[C@H](O)C1	1877237881	IBSNQOIXXISGDE-VGMNWLOBSA-N	187.239	-1.039	30	10	AAEE	
C#CCC(=O)N[C@H](CN)CO	1880285715	QCBNLFPYWAZHQG-ZCFIWIBFSA-N	156.185	-1.555	30	10	AAEE	
C#CCN(CC#C)C(=O)[C@@H](O)CN	1881768429	JMUGCCFIFDHYCK-QMMMGPOBSA-N	180.207	-1.599	30	10	AAEE	
C#CC1(OC(=O)[C@H](O)CN)COC1	1881789425	BFSUPKSSDLZNPH-ZCFIWIBFSA-N	185.179	-1.749	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H]1COC[C@H]1O	1882532717	QJBNRVXIFMQJOA-DSYKOEDSSA-N	186.211	-1.624	30	10	AAEE	
N#CCCNC(=O)C1(N)CC(O)C1	1883256079	PVNREIJAXNDQNP-UHFFFAOYSA-N	183.211	-1.132	30	10	AAEE	
CN(O)C(=O)[C@]1(O)CCNC[C@H]1O	1883676278	YISGVEULTNOWMC-VDTYLAMSSA-N	190.199	-2.081	30	10	AAEE	
Cn1cnn(C[C@H](O)CC#N)c1=O	1884122907	VLTCOHJAHPAIOV-ZCFIWIBFSA-N	182.183	-1.144	30	10	AAEE	
NCC#CC(=O)N1C[C@@H](O)C[C@H](O)C1	1886141517	BLKDQACWMHGTJA-YUMQZZPRSA-N	198.222	-2.097	30	10	AAEE	
C#CCNC(=O)[C@@H]1NCC[C@@H](O)[C@H]1O	1886188968	RGIAXADBYURYJQ-BWZBUEFSSA-N	198.222	-2.181	30	10	AAEE	
C[C@H](N)C#CC(=O)N[C@@H](C)CO	1889816551	LGABCCHMFGHWLP-BQBZGAKWSA-N	170.212	-1.166	30	10	AAEE	
N=C(NCC#CCO)N1CCOCC1	1920796306	XNIVYJDXSQSKKA-UHFFFAOYSA-N	197.238	-1.161	30	10	AAEE	
CCNC(=NC)NCCNC(N)=O	1924605028	LKYBVZRBNWYRRF-UHFFFAOYSA-N	187.247	-1.160	30	10	AAEE	
C#C[C@@H](N)[C@@H](O)c1cnn(C)n1	1929294932	UFWBYFQOJKQEAA-IYSWYEEDSA-N	166.184	-1.191	30	10	AAEE	
N#C[C@H](N)CN1C[C@H]2OCCO[C@@H]2C1	1930248172	SJCUNYQRVRNRCN-DJLDLDEBSA-N	197.238	-1.063	30	10	AAEE	
N#CCONC(=O)[C@@H]1C[C@H](O)CN1	1930369897	NIJIARXVYDWNAC-WDSKDSINSA-N	185.183	-1.719	30	10	AAEE	
C=C[C@H](CO)NC(=O)[C@H]1CCNO1	1932862578	LZQVSTYZNPKKFK-RNFRBKRXSA-N	186.211	-1.057	30	10	AAEE	
CN=C(NN)C1(C)CS(=O)(=O)C1	1933136745	ZEEGNKFXPLDIIO-UHFFFAOYSA-N	191.256	-1.087	30	10	AAEE	
C#CC(=O)N1CCC(N)(C(N)=O)CC1	1933504751	FZJHJTHSZPWXIX-UHFFFAOYSA-N	195.222	-1.575	30	10	AAEE	
N[C@@H]1CCC(=O)N(CC#CCO)C1=O	1934384574	BQIUUZQGCGURBC-SSDOTTSWSA-N	196.206	-1.542	30	10	AAEE	
C#CC1(O)CN(C(=O)CNOC)C1	1954367471	KPAIXPHNHNGECV-UHFFFAOYSA-N	184.195	-1.656	30	10	AAEE	
N#CC1(C(=O)N2CC(O)(CO)C2)CC1	1956897773	DOUBENMUJVTOIX-UHFFFAOYSA-N	196.206	-1.144	30	10	AAEE	
N#CCNC(=O)CNC1[C@H]2COC[C@H]12	1957281083	PEXFRGURPAPTRL-BQBZGAKWSA-N	195.222	-1.139	30	10	AAEE	
COCC#CC(=O)[C@@H](O)CN	2208966890	PWKLVRTXRYKUFY-ZETCQYMHSA-N	157.169	-1.475	30	10	AAEE	
COCC#C[C@H](O)[C@@H](N)CN(C)C	2209259276	SQXBVQIHXIWQIE-IUCAKERBSA-N	186.255	-1.114	30	10	AAEE	
CN1[C@@H](C#N)CNC[C@@H]1C(=O)O	74332263	XYJIMFDYZJLJSO-NTSWFWBYSA-N	169.184	-1.133	30	10	AAEE	
CCNC(=O)CN/C(N)=N/N	82955475	MTBOFRGZQHUEPF-UHFFFAOYSA-N	159.193	-2.100	30	10	AAEE	
C#CC[C@@H](N)C(=O)NCCCO	128183111	IFMBKYHXTGQGDJ-SSDOTTSWSA-N	170.212	-1.164	30	10	AAEE	
CC(=O)O[C@@H]1[C@@H](O)C=CC(=O)[C@@H]1O	213749283	FGXMMKRCYGHJOE-BIIVOSGPSA-N	186.163	-1.221	30	10	AAEE	
C#C[C@H](NN)[C@@H]1CN(C)CCN1C	229508904	YJINIUVVMMDZGE-IUCAKERBSA-N	182.271	-1.303	30	10	AAEE	
C#CCC(=O)N1CC(=O)NC(=O)[C@@H]1C	235285375	NYTBXFQIQSBKHQ-LURJTMIESA-N	194.190	-1.117	30	10	AAEE	
C/N=C(/N)c1[nH]c(=O)n(C)c1NC=O	238083990	RVLXWUILCPRERC-UHFFFAOYSA-N	197.198	-1.383	30	10	AAEE	
N#CCN1CC(=O)NC(=O)CC1=O	261051457	JSMAXMXIYKGTBY-UHFFFAOYSA-N	181.151	-1.615	30	10	AAEE	
N#CCOC[C@H](N)CO	306178315	RKAMOUNGDUSRIG-RXMQYKEDSA-N	130.147	-1.154	30	10	AAEE	
O=C[C@@H]1OC[C@@H](O)[C@H](C=O)O1	306509739	BYWIOEAQWYTTDE-NGJCXOISSA-N	160.125	-1.513	30	10	AAEE	
C[C@H](CN/C(N)=N/N)c1nnn[nH]1	306987689	ZJYZQKVGUJIZCT-GSVOUGTGSA-N	184.207	-1.919	30	10	AAEE	
C[C@H](C=O)N1CC(C(N)=O)C1	575510398	CKVTYAZKBJDDFO-RXMQYKEDSA-N	156.185	-1.009	30	10	AAEE	
O=C(NCC#CCO)[C@@H]1CCNC1	717464601	MMPVLDIOGMVAHX-MRVPVSSYSA-N	182.223	-1.292	30	10	AAEE	
CCN1C#CN[C-]1CN1NN=C=C1N	885596400	LJUMWACZZVYDOQ-UHFFFAOYSA-N	191.218	-1.476	30	10	AAEE	
C#CCC(=O)N1NC(=O)C[C@@H]1C(=O)O	885799409	HOLCWTYMUOFSPM-RXMQYKEDSA-N	196.162	-1.274	30	10	AAEE	
CN=C(NC)NCC(CO)CO	1880810963	VYRFPOIEKDXAMM-UHFFFAOYSA-N	175.232	-1.618	30	10	AAEE	
O=C(O)C#CCNC(=O)C1COC1	1881729727	WPPCLUBYXGINQG-UHFFFAOYSA-N	183.163	-1.163	30	10	AAEE	
C=C[C@H](O)CN1CCNC[C@H](O)C1	1883324610	CNEFZQOMOAUVES-IUCAKERBSA-N	186.255	-1.201	30	10	AAEE	
C=C[C@H](O)CNCCn1ncnn1	1883340217	NZVTXIVJWYGPPS-ZETCQYMHSA-N	183.215	-1.190	30	10	AAEE	
N#C[C@H](NCCO)[C@@H]1CNCCO1	1883932764	YRHPPCMOZUEFFQ-YUMQZZPRSA-N	185.227	-1.551	30	10	AAEE	
C#C[C@H]1CCN1CC(CO)(CO)CO	1885366553	XOISOPCZATZZOZ-VIFPVBQESA-N	199.250	-1.343	30	10	AAEE	
NC[C@@H]1CC[C@@H]1N=C1NC(=O)C(=O)N1	1886529109	GKNJPVAMCULYSR-WHFBIAKZSA-N	196.210	-1.674	30	10	AAEE	
C[C@@H](N)C#CC(=O)NC1(CO)CC1	1889817598	XHJQVEACQILZOK-SSDOTTSWSA-N	182.223	-1.022	30	10	AAEE	
C#CCN[C@]1(C(=O)O)CNCCOC1	1893321946	VQAOZDFBRRWKOK-SECBINFHSA-N	198.222	-1.348	30	10	AAEE	
C=C(COC)[C@@H](Cn1cnnn1)NN	1928698091	JRCQFANFANLQHZ-SSDOTTSWSA-N	198.230	-1.292	30	10	AAEE	
C#CC(=O)[C@H](O)c1nnn(C)n1	1929225248	UNKUVLDHIHHAFP-YFKPBYRVSA-N	166.140	-1.554	30	10	AAEE	
N#CCONC(=O)[C@H]1CCOC[C@@H]1N	1955343054	MNFYPSFAILKBSY-BQBZGAKWSA-N	199.210	-1.078	30	10	AAEE	
C#CC(CO)(CO)NC(=O)CNC	2242273753	VUAWLBOTARFMJW-UHFFFAOYSA-N	186.211	-2.321	30	10	AAEE	
CC(=O)N[C@H](CC#CCN)C(=O)O	34255636	REMRAJSDDLNSJE-SSDOTTSWSA-N	184.195	-1.072	30	10	AAEE	
COC[C@@H](O)CN/C(N)=N/N	82956002	CONFUGLFUJALTI-BYPYZUCNSA-N	162.193	-2.228	30	10	AAEE	
CS(=O)(=O)N1CCNC[C@@H]1C#N	85807168	VQQYQXXWABGNLW-LURJTMIESA-N	189.240	-1.257	30	10	AAEE	
C/N=C(\NC)NC(=N)N	118106456	ZOQPZFQLRAQEBF-UHFFFAOYSA-N	129.167	-1.325	30	10	AAEE	
C#CCNCCNC(N)=O	132573610	OUCJJGRPEZGYBC-UHFFFAOYSA-N	141.174	-1.123	30	10	AAEE	
S[C@@H]1B2[B][B][B][B][B][B][B][B][C@]1(S)[B]2	198053218	LOSWAGNCFBISMX-LWMBPPNESA-N	199.300	-3.334	30	10	AAEE	
CN(C)/N=C(\N)N=C(N)N	215953089	KHYCSJZWGQWLSI-UHFFFAOYSA-N	144.182	-1.949	30	10	AAEE	
C=C(C[C@H](N)C(=O)O)S(N)(=O)=O	217412208	GPVHAJBWPAKESA-BYPYZUCNSA-N	194.212	-1.409	30	10	AAEE	
N#C[C@H]1CCCN1C(=O)[C@H](N)CO	224657233	OFGYDJMQLHVTQZ-RNFRBKRXSA-N	183.211	-1.179	30	10	AAEE	
CCN/C(=N\N)NCc1ncon1	231870881	XXULILWVCZFQPS-UHFFFAOYSA-N	184.203	-1.002	30	10	AAEE	
Cn1nnc(C/C(N)=N/O)n1	236149673	QFQCYARTGVSRJN-UHFFFAOYSA-N	156.149	-1.501	30	10	AAEE	
N[C@H](CN1CCC(=O)O1)C(=O)O	238685972	WTZUBFFVCGTLNR-SCSAIBSYSA-N	174.156	-1.438	30	10	AAEE	
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C#CC(=O)N1CCO[C@@H](CO)C1	88093204	YYZLXPCNLRYHGK-SSDOTTSWSA-N	169.180	-1.161	30	10	AAEE	
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C#CC[C@@H](CO)N1C[C@H](N)C1=O	717757520	CHMSYJLNLYTGOH-BQBZGAKWSA-N	168.196	-1.460	30	10	AAEE	
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C[C@](O)(CN)CN1C#CNC1=C=N	885376997	NGRISHDSTKVEOL-QMMMGPOBSA-N	180.211	-1.390	30	10	AAEE	
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C#CCN(CC#C)C[C@H](O)CN	1880597190	DXGUCNPIMNEUOC-SECBINFHSA-N	166.224	-1.126	30	10	AAEE	
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C#CCOCCN(C)C[C@H](N)CO	1931758208	UGOOVTCTXMLJFC-VIFPVBQESA-N	186.255	-1.112	30	10	AAEE	
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C#CC[C@@H](N)C(=O)N[C@@H]1C[C@@H]1C(=O)O	1955071860	ZZIUXOIXUJRYSQ-RRKCRQDMSA-N	196.206	-1.074	30	10	AAEE	
C#C[C@@]1(O)CCN(C[C@H](N)[C@@H](C)O)C1	1957348726	AQJRMHCICZKHLW-KXUCPTDWSA-N	198.266	-1.236	30	10	AAEE	
COCC#C[C@@H](O)c1nnn(C)n1	2209258613	LHMBVZOOLIPFAA-ZCFIWIBFSA-N	182.183	-1.107	30	10	AAEE	
C#CCOC[C@H](NC)C(N)=O	2241623516	ZFCZDCOZEFMQCE-LURJTMIESA-N	156.185	-1.291	30	10	AAEE	
C#CC(=O)N1CC(O)(CCO)C1	2241807914	JEUZHRNYUQPICY-UHFFFAOYSA-N	169.180	-1.425	30	10	AAEE	
CO[C@@H]1CNC[C@H]1OCC#CCO	2297033369	RBMNFGLKRGGHSX-RKDXNWHRSA-N	185.223	-1.015	30	10	AAEE	
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C#CC[C@H](N)C(=O)N(C)CC(=O)OC	128409099	YLXDEFLXWLHTIU-ZETCQYMHSA-N	198.222	-1.032	30	10	AAEE	
NC1=NS(=O)(=O)NC(=O)/C1=N\O	149766066	CQPKBHKVSCULJF-KTAJNNJTSA-N	192.156	-2.452	30	10	AAEE	
C#C[C@@H](C)NC(=O)CNC(=O)CN	166824341	OYPCMCCGHBHYSP-ZCFIWIBFSA-N	183.211	-1.801	30	10	AAEE	
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COC[C@H](CO)N/C(N)=N/N	229172201	KCIKJLJRDILFGN-BYPYZUCNSA-N	162.193	-2.228	30	10	AAEE	
N/C(CC(=O)NCc1ncon1)=N\O	231840549	QALNTQZZUPAXTL-UHFFFAOYSA-N	199.170	-1.178	30	10	AAEE	
CN1CC(=O)N(C)[C@@H](C=O)C1=O	238328053	URLTZKWVAQLCQP-YFKPBYRVSA-N	170.168	-1.516	30	10	AAEE	
O=C[C@@H](O)CSC[C@H](O)CO	238706328	TYXRDEXQCHMGKD-PHDIDXHHSA-N	180.225	-1.367	30	10	AAEE	
CCOC(=O)C(=NO)c1nnn[nH]1	254868841	WCNZUCUGJZIMTR-UHFFFAOYSA-N	185.143	-1.059	30	10	AAEE	
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N#C[C@@H](N)CN1CCNC(=O)CC1=O	261065433	NURNHHNWFUNNLX-ZCFIWIBFSA-N	196.210	-1.814	30	10	AAEE	
N#C[C@H]1[C@H](O)[C@H](N)C[C@H]1O	306187213	LBMJJVCHODYNSB-KAZBKCHUSA-N	142.158	-1.421	30	10	AAEE	
O=C(/C=C/[C@@H](O)CO)CO	307142400	JRGCJZUUVRTGIZ-INIHDHCDSA-N	146.142	-1.543	30	10	AAEE	
C/N=C(\NC)N[C@@H]1CCN(C(N)=O)C1	307201453	CCLXWJJZULYSHG-ZCFIWIBFSA-N	199.258	-1.066	30	10	AAEE	
N#CC(=NO)C(=O)NC=O	307787766	BXVTWMNXJQRILO-UHFFFAOYSA-N	141.086	-1.387	30	10	AAEE	
C#CCN=C1NCC(O)CN1	575498851	IEXBNFFRGUWAIO-UHFFFAOYSA-N	153.185	-1.471	30	10	AAEE	
C#CC(=O)N[C@H]1CC(=O)N(C)C1=O	575543669	RNBDKJRQYGPQKI-YFKPBYRVSA-N	180.163	-1.507	30	10	AAEE	
C#C[C@H](CO)N[C@H](CC)C(N)=O	718160379	DDBJAQMDNDGGNL-RNFRBKRXSA-N	170.212	-1.166	30	10	AAEE	
C#C[C@@H](CO)NCc1nnnn1C	718209507	JEKBDIINIOTNIH-LURJTMIESA-N	181.199	-1.706	30	10	AAEE	
O=C(NC[C-]1NC#CN1)[C]1C#CON1	885206294	CALOEINKEYKJNH-UHFFFAOYSA-N	190.162	-2.269	30	10	AAEE	
C[C@@H](CO)NC(=O)[C-]1C#CN(C)N1	885428575	YLDYVJMTHZPZRU-LURJTMIESA-N	182.203	-1.574	30	10	AAEE	
CC#CCNC(=O)[C@@H](O)[C@H](C)N	1880596831	ZPBNFCKRAUOGQU-BQBZGAKWSA-N	170.212	-1.166	30	10	AAEE	
C#C[C@@H](C)NC(=O)[C@@H](CN)CO	1881070415	ZMMZYXJGHLLZON-RQJHMYQMSA-N	170.212	-1.309	30	10	AAEE	
C=C[C@@H](N)C(=O)N(CC(=O)O)OC	1882538337	JRCDCHWCZXYFLK-RXMQYKEDSA-N	188.183	-1.026	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H](CN)CO	1882800121	BHOJCUKDZZTADG-BQBZGAKWSA-N	186.211	-2.336	30	10	AAEE	
N#CCCNC(=O)COCCON	1883009698	CLQCYEZNXRJOJF-UHFFFAOYSA-N	187.199	-1.077	30	10	AAEE	
C[C@H](F)[C@H](N)C(=O)NCC#CCO	1883017012	PIQFMLQUUJOSFB-BQBZGAKWSA-N	188.202	-1.216	30	10	AAEE	
C=C[C@@H](N)C(=O)N(C)c1nnnn1C	1886053374	RSKBZDUQUAYPJP-RXMQYKEDSA-N	196.214	-1.314	30	10	AAEE	
C=C[C@H](N)C(=O)N1CCNC(=O)[C@H]1C	1886067519	SBFXAHBNWNHDLU-RQJHMYQMSA-N	197.238	-1.153	30	10	AAEE	
Cn1nccc1C#CC(=O)[C@H](O)C=O	1891315392	PLGNJFTWUHDLDE-SECBINFHSA-N	192.174	-1.100	30	10	AAEE	
CNC(=O)[C@H](C)N(C)C(=O)C#CCN	1916840195	XNEMESYZURIMHO-ZETCQYMHSA-N	197.238	-1.459	30	10	AAEE	
CC#CCN(C)C(=O)CNC(=O)CN	1917024943	MMJJWIRXXLTYLW-UHFFFAOYSA-N	197.238	-1.457	30	10	AAEE	
C[C@](N)(CO)C(=O)NO	1923448701	SDEYVJSBKQEKFT-BYPYZUCNSA-N	134.135	-1.799	30	10	AAEE	
Cn1nnc(C(=O)[C@](C)(O)C=O)n1	1929127355	SESSIFQBVBZWTI-ZCFIWIBFSA-N	184.155	-1.657	30	10	AAEE	
CCN=C(NN)N[C@H](C(N)=O)C1CC1	1932382178	ZVFYAVHBVIKUPX-LURJTMIESA-N	199.258	-1.321	30	10	AAEE	
Cc1c[nH]c(C#N)nc1=NCC(N)=O	1935392619	WLJZECBQWMLBOF-UHFFFAOYSA-N	191.194	-1.024	30	10	AAEE	
N[C@H](C(=O)O)[C@@H](O)CS	1951331498	XMNLBGSYPAHODV-HRFVKAFMSA-N	151.187	-1.311	30	10	AAEE	
N#CCCN[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O	1954829903	KTDWJLODDIHZGK-VGRMVHKJSA-N	186.211	-1.655	30	10	AAEE	
C#C[C@H]1COCCN1C[C@H](O)C(=O)O	2209902780	NZBJOSUHDPNIBV-YUMQZZPRSA-N	199.206	-1.234	30	10	AAEE	
NC[C@](O)(C=O)CF	2241265808	CIBUYRACPFQKOP-BYPYZUCNSA-N	121.111	-1.155	30	10	AAEE	
C[C@H](N[C@H](C)C(N)=O)/C(N)=N/O	70605636	IXWLRGAMBAVHJA-IUYQGCFVSA-N	174.204	-1.415	30	10	AAEE	
C[C@@H]1CN(CC(=O)NCC#N)CCN1	83814645	HWZKDFSCWZRQHH-MRVPVSSYSA-N	196.254	-1.080	30	10	AAEE	
CN1C[C@H]([N+](=O)[O-])C(=O)NC1=O	137412654	RSTCMJYFOGOIBA-VKHMYHEASA-N	173.128	-1.187	30	10	AAEE	
C#CCNCC(=O)N[C@@H](C)CC(N)=O	220473282	ISKIMUOVHYMKDS-ZETCQYMHSA-N	197.238	-1.411	30	10	AAEE	
C#C[C@H](N)Cn1ncnn1	238603197	WOPGSPPIBCOZPQ-YFKPBYRVSA-N	137.146	-1.366	30	10	AAEE	
C[C@H]1C(=O)N(C)CCN1C[C@H](N)C#N	261077457	QYPPIDMLLNELHQ-JGVFFNPUSA-N	196.254	-1.000	30	10	AAEE	
O=C[C@H](O)[C@H](O)[C@@H]1OCOC[C@H]1O	307689048	GDIOCYZSEMXQHO-BNHYGAARSA-N	192.167	-2.359	30	10	AAEE	
O=C[C@H](O)[C@H](O)[C@H](O)CO[N+](=O)[O-]	308205889	HWBUASWFQNHTJM-LMVFSUKVSA-N	195.127	-2.524	30	10	AAEE	
CC(=NNC(N)=S)C(=O)NO	383549183	NBYZFGOIXXVKOM-UHFFFAOYSA-N	176.201	-1.299	30	10	AAEE	
C=CCNC(=O)CN[C@@H](C)C(N)=O	393828216	IYKOYRKUZNSKEW-LURJTMIESA-N	185.227	-1.248	30	10	AAEE	
CO[C@@H](CCN)C(=O)NCC#N	401324742	KECXQWZOWXKYCW-LURJTMIESA-N	171.200	-1.010	30	10	AAEE	
C#CCNCC(=O)NCC#CC(=O)O	717472864	SZMUKWGCQYBXNC-UHFFFAOYSA-N	194.190	-1.587	30	10	AAEE	
NC1CC(C(=O)NC[C]2NC#CN2)C1	885211058	NLZGJXYSEZCPDB-UHFFFAOYSA-N	193.230	-1.559	30	10	AAEE	
CNC(=O)CN1C#CN[C-]1CO	885306100	VPYUTPWBCCNHFV-UHFFFAOYSA-N	168.176	-1.962	30	10	AAEE	
NCC1=NO/C(=C2\C#CC(=O)NN2)N1	885610791	PWOZGTTVPFTTNU-QPJJXVBHSA-N	193.166	-2.315	30	10	AAEE	
N#C[C@H]1CNCCN1C(=O)C1(O)CC1	1181527926	PKEZVMKGATUSIH-ZETCQYMHSA-N	195.222	-1.165	30	10	AAEE	
N#C[C@H](CO)NC(=O)Cc1cc[nH]n1	1624090439	DZIGJTXUJGXXAT-SSDOTTSWSA-N	194.194	-1.047	30	10	AAEE	
O=C(CCO)N[C@H](CS)C(=O)O	1881247273	NDNRTHIFCBNGOK-SCSAIBSYSA-N	193.224	-1.132	30	10	AAEE	
C=CC[C@H](CO)NC(=O)[C@H](O)CN	1881777451	ZCSIIONXXHUHKW-RNFRBKRXSA-N	188.227	-1.641	30	10	AAEE	
C=C[C@H](N)C(=O)N(C)C(CO)CO	1882539162	UHBLVJDWLXXZJM-ZETCQYMHSA-N	188.227	-1.689	30	10	AAEE	
C#CCN(C)C(=O)[C@]1(O)CCNC1	1882572024	IIXJCGFWDAXVMC-VIFPVBQESA-N	182.223	-1.198	30	10	AAEE	
C=C[C@@H](N)C(=O)N(C)[C@@H]1CCNC1=O	1886080849	XTCGOQUAGLVTHC-RNFRBKRXSA-N	197.238	-1.153	30	10	AAEE	
NCC#CC(=O)NC[C@H]1CNC(=O)O1	1886812008	FBPHNBZRDDIMKT-LURJTMIESA-N	197.194	-1.827	30	10	AAEE	
C#CCCN[C@]1(C(=O)O)COC[C@@H]1N	1893150434	MYJNXZFLXBTOJJ-IONNQARKSA-N	198.222	-1.220	30	10	AAEE	
CN=C1NC(=O)[C@H]([C@H]2COCCO2)N1	1893682977	DETDEQHJXISWOT-RITPCOANSA-N	199.210	-1.524	30	10	AAEE	
C#CC1(O)CN([C@@H]2COC[C@@H]2O)C1	1917107018	GOARFDRABLPQPT-SFYZADRCSA-N	183.207	-1.574	30	10	AAEE	
C#CCOC1CN(CC(N)=O)C1	1929068765	TTWMYZPKZJSTAK-UHFFFAOYSA-N	168.196	-1.194	30	10	AAEE	
C#C[C@H](O)[C@@H]1CO[C@H]2CNC[C@H]2O1	2241297305	JEUXVFXTQNEINZ-MAUMQABQSA-N	183.207	-1.264	30	10	AAEE	
C#CC1(NC(=O)[C@H](O)CN)CCC1	2242092930	MFNHSKPCRQMOSE-SSDOTTSWSA-N	182.223	-1.022	30	10	AAEE	
C#CC(CO)(CO)NC[C@H]1CCNC1	2242289264	OZSIIIPDWNIHLJ-VIFPVBQESA-N	198.266	-1.458	30	10	AAEE	
C=CCNC(=O)[C@@H](N)CC(N)=O	37481849	HKLFPWMDYZCVGM-YFKPBYRVSA-N	171.200	-1.509	30	10	AAEE	
N[C@H](CC=O)[C@@H](O)[C@H](O)CO	59822121	OOPGJQLONRQSOE-HSUXUTPPSA-N	163.173	-2.383	30	10	AAEE	
C[C@H](NC(C)(C)C(N)=O)/C(N)=N/O	70607442	HUGONFDTXRSDRY-BYPYZUCNSA-N	188.231	-1.025	30	10	AAEE	
COCC(=O)N1CCNC[C@H]1C#N	85806316	OZJCNHBFWJZDBH-SSDOTTSWSA-N	183.211	-1.043	30	10	AAEE	
C#CC(=O)NCCNC[C@@H](C)O	127168673	WHACWDCMVKNBKC-SSDOTTSWSA-N	170.212	-1.294	30	10	AAEE	
N/N=C(/NCC(N)=O)NC1CC1	164851034	VLROGHHMYUVVCV-UHFFFAOYSA-N	171.204	-1.957	30	10	AAEE	
C=CCN(C)C(=O)[C@H]1CNC(=O)CN1	230904060	SIMVHMJTENMBNB-SSDOTTSWSA-N	197.238	-1.281	30	10	AAEE	
C#CC(=O)NC(CO)(CO)CO	236484512	IAIUOROTHDSMRP-UHFFFAOYSA-N	173.168	-2.549	30	10	AAEE	
C#CCNC(=O)[C@H]1CN=CNC1	238604465	CWIDOBRHHHXNJY-UHFFFAOYSA-N	165.196	-1.017	30	10	AAEE	
[N-]=[N+]=NC[C@H](O)[C@@H](O)[C@@H](O)C=O	238681324	KKDXOMSEXAKHSU-VAYJURFESA-N	175.144	-1.422	30	10	AAEE	
N[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O	257383661	BBWFIUXRDWUZMZ-LECHCGJUSA-N	193.155	-3.320	30	10	AAEE	
CN(CC#N)CN1C[C@H](O)CC1=O	306153515	BODYRPLXQGPEAK-SSDOTTSWSA-N	183.211	-1.008	30	10	AAEE	
N#C[C@@H]1CNC(=O)N[C@@H]1N	307304012	GYZJBRZGPPQVHL-DMTCNVIQSA-N	140.146	-1.276	30	10	AAEE	
O[C@H]1[C@H](O)[C@@H](S)[C@@H]2OC[C@H]1O2	307724840	ZQIDZSKWXBEGPU-VFUOTHLCSA-N	178.209	-1.238	30	10	AAEE	
OC[C@H](O)[C@@H]1OC(=NO)C[C@H]1O	379313449	HORDLYFPKSFBFW-ALEPSDHESA-N	177.156	-1.723	30	10	AAEE	
C[C@H](O)[C@H]([C@@H](O)[C@H](O)C=O)N(C)C	388454682	STXNCBHYBSOZHP-OSMVPFSASA-N	191.227	-1.782	30	10	AAEE	
Cn1nnc(C(=O)NC2(C#N)CC2)n1	697259789	QOPNSASSKSONDL-UHFFFAOYSA-N	192.182	-1.004	30	10	AAEE	
C=C1CN(C(=O)[C@H](N)CC(N)=O)C1	701572191	VBOSJXNGXDXHRM-ZCFIWIBFSA-N	183.211	-1.413	30	10	AAEE	
COC[C@H](N)CC#Cc1nnnn1C	716314032	PKCYNJBOZSOMIA-SSDOTTSWSA-N	195.226	-1.075	30	10	AAEE	
C[C@H]1CNC[C@@H]1C(=O)NCC#CCO	717559500	ABVGLDSFRRBBLS-IUCAKERBSA-N	196.250	-1.046	30	10	AAEE	
NCC#CC(=O)N[C@@H]1CCOC[C@H]1O	717569340	XDCXVALMNKMZCZ-HTQZYQBOSA-N	198.222	-1.786	30	10	AAEE	
CCCNCCN=C1NC(=O)C(=O)N1	722126725	OPWJXJIBFGWSTI-UHFFFAOYSA-N	198.226	-1.412	30	10	AAEE	
O[C@H]1CCOC[C@@H]1N1C#CNN1	885306047	OBZZZOCWEWUPAJ-BQBZGAKWSA-N	169.184	-1.621	30	10	AAEE	
CN(CC=O)C(=O)C1=C=[N+](C)NN1	885405101	HUEBQJGYSGSBFX-UHFFFAOYSA-N	183.191	-2.138	30	10	AAEE	
NC1=NC#CN[C-]1C(=O)N1CCCO1	885666704	GJSOTMRDIPNZAA-UHFFFAOYSA-N	193.186	-1.439	30	10	AAEE	
C#C[C@@H](C)NC(=O)CCNC(=O)CO	907492783	RVOHQLMTMYTIMF-SSDOTTSWSA-N	198.222	-1.377	30	10	AAEE	
N#CCN1C(=O)NC2(CC(O)C2)C1=O	1559455554	POSQWKGDLITZJR-UHFFFAOYSA-N	195.178	-1.045	30	10	AAEE	
N#CCN1CC2(CNC(=O)N2)C1	1880688955	KPPMMOXKMZSCIE-UHFFFAOYSA-N	166.184	-1.123	30	10	AAEE	
C#CC(=O)NC[C@@H]1CCNC1=O	1881334515	ZRCGEODHOLRVPR-LURJTMIESA-N	166.180	-1.128	30	10	AAEE	
C#CC1CN(C(=O)[C@H](O)CCN)C1	1882601013	OCUOBZWSNJNRDS-MRVPVSSYSA-N	182.223	-1.212	30	10	AAEE	
C#CCNC(=O)CNC[C@@H]1CCN1	1882883696	AMORJITYXSJMHJ-QMMMGPOBSA-N	181.239	-1.313	30	10	AAEE	
C#C[C@H](NC)[C@@H](O)[C@H]1COCCO1	1883673578	UQNXTOGGGRVTDG-DJLDLDEBSA-N	185.223	-1.016	30	10	AAEE	
N#CC[C@@H](O)CN1CC(O)(CO)C1	1884122782	SQFOSJOFMCAKDT-SSDOTTSWSA-N	186.211	-1.700	30	10	AAEE	
NCC#CC(=O)NC[C@H]1CC[C@@H]1O	1884169536	DSXIIOOWXMVKJZ-SFYZADRCSA-N	182.223	-1.164	30	10	AAEE	
C#CC1(OC(=O)COCCN)COC1	1884800633	LWPXUILHCPUBNB-UHFFFAOYSA-N	199.206	-1.093	30	10	AAEE	
C#CC#CC1CN(C(=O)[C@@H](O)CN)C1	1887353153	KXFWGFWUOGOHDK-VIFPVBQESA-N	192.218	-1.599	30	10	AAEE	
C#C[C@@H](C)N(C)CC(N)(CO)CO	1892602940	MNBTWOMKSZVYAS-MRVPVSSYSA-N	186.255	-1.378	30	10	AAEE	
Cn1[nH]c(OCCC#CCN)nc1=N	1892874635	KUAZMVIDAXNWOM-UHFFFAOYSA-N	195.226	-1.041	30	10	AAEE	
C[C@H](N)C(=O)N1CCN(C)[C@H](C#N)C1	1914864092	XVYMBICQMPUOHX-JGVFFNPUSA-N	196.254	-1.000	30	10	AAEE	
C#CCNC(=O)COCCNCCN	1923482388	PXFUBTJGNYCVKD-UHFFFAOYSA-N	199.254	-1.699	30	10	AAEE	
Cc1nn(CC(=O)NO)c(=O)o1	1923929556	CNKIMPJUUFKQKO-UHFFFAOYSA-N	173.128	-1.350	30	10	AAEE	
N#CCONC(=O)[C@H]1CNC(=O)CN1	1930354508	HHMBAWFOOXMPPD-RXMQYKEDSA-N	198.182	-2.354	30	10	AAEE	
N#CCONC(=O)CCN	1930369526	JEIBFLDAPXVKQB-UHFFFAOYSA-N	143.146	-1.093	30	10	AAEE	
COC(=O)CO[C@@H](N)C#N	1951361072	NLPJGVRWYOVESV-SCSAIBSYSA-N	144.130	-1.016	30	10	AAEE	
C#CC(=O)N1CC(NC(N)=O)C1	1953592663	HYIIMRQCRRGNHJ-UHFFFAOYSA-N	167.168	-1.501	30	10	AAEE	
N#CCNC(=O)C1(CO)CNC1	1953689018	VLVPOBBBKWBXAS-UHFFFAOYSA-N	169.184	-1.792	30	10	AAEE	
C[C@H](C#N)C(=O)NC(CN)CN	1953754271	KJMWMDYTRKPZHD-RXMQYKEDSA-N	170.216	-1.452	30	10	AAEE	
CC(C)(C#N)C(=O)NC[C@@H](N)CO	1954211475	OTZJHRCJXFVQCC-ZCFIWIBFSA-N	185.227	-1.028	30	10	AAEE	
C#C[C@H]1CCN1C(=O)[C@@H]1C[C@@H](O)CN1	1956431204	OIXGWLZVJDAXHC-YIZRAAEISA-N	194.234	-1.057	30	10	AAEE	
C#CCC(=O)N1CC(CO)(C(=O)O)C1	1956807353	KFHRLSVCMCHHKX-UHFFFAOYSA-N	197.190	-1.085	30	10	AAEE	
NC(=O)[C@H]1OCC[C@H]1NCC#CCO	1957184057	ZNUUOQFILPNUKZ-SFYZADRCSA-N	198.222	-1.786	30	10	AAEE	
N#CCC(=O)N1CC[C@@](N)(C(=O)O)C1	1957289187	GCGGGAWIIHBMMB-QMMMGPOBSA-N	197.194	-1.086	30	10	AAEE	
C#CCN(OC)C(=O)[C@H](N)[C@H](C)O	2241789496	PNCKDLMLLFEXSE-NKWVEPMBSA-N	186.211	-1.282	30	10	AAEE	
CO[C@@H](C=O)[C@H](OC)[C@H](O)[C@@H](C)O	33913832	QGQQTJFIYNGSEU-CWKFCGSDSA-N	192.211	-1.043	30	10	AAEE	in-vitro
CNC(=O)N=C(N)N	59228727	CEEWPWGDAOQHCX-UHFFFAOYSA-N	116.124	-1.401	30	10	AAEE	
COCCN(CCOC)/C(N)=N/N	82955254	DBXSMUFGLVQVMJ-UHFFFAOYSA-N	190.247	-1.230	30	10	AAEE	
C#CC(=O)N[C@H]1COC[C@@H]1C(=O)O	85352771	IFEUSAVGPZTVPV-WDSKDSINSA-N	183.163	-1.165	30	10	AAEE	
C[C@@H]1O[C@H](O)[C@H](O)[C@@]1(O)C=O	95635967	PSLNNVPHIJQGRF-OMMKOOBNSA-N	162.141	-1.986	30	10	AAEE	in-vitro
CO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C=O	140571968	GQYKSISLCPUNJT-DBRKOABJSA-N	194.183	-2.725	30	10	AAEE	
O=C[C@@H](O)C(=O)[C@@H](O)CO	224625034	VLORFYJTOOVTFQ-DMTCNVIQSA-N	148.114	-2.532	30	10	AAEE	
C[C@H](CO)[C@@H](C)N/C(N)=N\N	228739990	ZHWAWKBOWNFHCA-RFZPGFLSSA-N	160.221	-1.219	30	10	AAEE	
O=C1CN[C@@H](C(=O)NO)CN1	230896387	NSRLEYUHKWRQLA-GSVOUGTGSA-N	159.145	-2.420	30	10	AAEE	
C[N+](C)(C)[C@H](CN)C(N)=O	238485803	XWJPFXQOLYOKJU-RXMQYKEDSA-O	146.214	-1.495	30	10	AAEE	
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C[C@@H](C(N)=O)N1CCNC[C@@H]1C#N	85805189	DHQSHYYGIPBXBI-BQBZGAKWSA-N	182.227	-1.342	30	10	AAEE	
N#CCN1CCOC[C@@H]1C(N)=O	126724555	YELGOIXLVOIWJB-ZCFIWIBFSA-N	169.184	-1.304	30	10	AAEE	
N/C(CCNN1CCOCC1)=N\O	148046602	GRRAWAHYHHKWNB-UHFFFAOYSA-N	188.231	-1.040	30	10	AAEE	
OCC[C@H](O)[C@H](O)[C@H](O)CS	215764064	MDKOYSRMBOGWQN-JKUQZMGJSA-N	182.241	-1.619	30	10	AAEE	
C[C@H](C#N)CNC(=O)[C@@H]1C[C@@H](O)CN1	226998876	SQBBCTJHHUTVMK-PRJMDXOYSA-N	197.238	-1.015	30	10	AAEE	
C=CCCNC(=O)[C@@H]1CNC(=O)CN1	230906404	UQEBXHFUTHRAOY-ZETCQYMHSA-N	197.238	-1.233	30	10	AAEE	
CC(C)[C@@H](N/C(N)=N/N)C(N)=O	231051775	UDPGGWCIJFHGQO-SCSAIBSYSA-N	173.220	-1.726	30	10	AAEE	
N#C/N=C/N(CCO)CCO	238693365	KHACWCBYHHHWJK-SOFGYWHQSA-N	157.173	-1.218	30	10	AAEE	
O=C1C(=O)[C@H](O)C(O)=C1O	238707818	XFWPFIZIMLUUGS-PVQJCKRUSA-N	144.082	-1.173	30	10	AAEE	
Cc1nn(CC#N)c(=O)n(C)c1=O	260549447	VNOWSMXFDHIGDU-UHFFFAOYSA-N	180.167	-1.226	30	10	AAEE	
C[C@H]1CN(C)C(=O)CN1C[C@H](N)C#N	261062727	MZZCXUXTEMTLCG-JGVFFNPUSA-N	196.254	-1.000	30	10	AAEE	
C#CC(=O)N1CCNC[C@H](O)C1	306875605	AWTFPUHMWSXSCC-ZETCQYMHSA-N	168.196	-1.588	30	10	AAEE	
C#CC(=O)NCCC(N)=O	307485523	AZDMEDNEHZLCHW-UHFFFAOYSA-N	140.142	-1.389	30	10	AAEE	
C#CCOC(=O)N1C[C@@H](O)[C@H](O)C1	307749045	FBSVCLVQHOPTES-RNFRBKRXSA-N	185.179	-1.206	30	10	AAEE	
C#CCNCC(=O)c1nnn(C)n1	382407153	UELWIMLTGVIWBT-UHFFFAOYSA-N	179.183	-1.384	30	10	AAEE	
COC1=C([C@@](C)(O)C=O)NC#CN1	642816373	FMICFGCTNFZKHF-QMMMGPOBSA-N	182.179	-1.137	30	10	AAEE	
C=C[C@H](CO)NC(=O)C#CCN	717568480	PWDDXAAWKYWLGO-SSDOTTSWSA-N	168.196	-1.388	30	10	AAEE	
C#CC[C@@H](O)CNCC(=O)NC	717867305	MNJSKHGFNDZKDM-SSDOTTSWSA-N	170.212	-1.294	30	10	AAEE	
C/N=C(/NN)NCc1nnc(C)o1	719371241	XQCKAXZLQTZTKS-UHFFFAOYSA-N	184.203	-1.083	30	10	AAEE	
N#CCCNS(=O)(=O)CCON	722234518	POUFYZRCDZUISW-UHFFFAOYSA-N	193.228	-1.290	30	10	AAEE	
O=C(N[C@H]1CCNC1=O)[C]1C#CNN1	885210364	ADPNHQIMDUHGIL-YFKPBYRVSA-N	193.186	-2.408	30	10	AAEE	
CC(=O)NC[C@@H](O)CNCC#N	1699036668	NBFLKSKLVCSXOE-ZETCQYMHSA-N	171.200	-1.403	30	10	AAEE	
C#C[C@H](N)COCCC(N)=O	1880175731	NZONBEWCHMKUGK-LURJTMIESA-N	156.185	-1.161	30	10	AAEE	
N#CC[C@@H](O)CN1OC[C@H](N)C1=O	1884112281	QEPMUQLPBJVBHA-RITPCOANSA-N	185.183	-1.638	30	10	AAEE	
N#CC(C#N)NC(=O)[C@H]1CCC(=O)N1	1884468259	IBRFMGCQTADIIE-ZCFIWIBFSA-N	192.178	-1.203	30	10	AAEE	
C#CC1(OC(=O)[C@@H](CN)OC)COC1	1884800469	KYKPQGCXWPGDBI-SSDOTTSWSA-N	199.206	-1.095	30	10	AAEE	
C#C[C@H](C)N1CC(O)(C(N)=O)C1	1925505647	HVIHFRBVSZKIDM-LURJTMIESA-N	168.196	-1.460	30	10	AAEE	
OCC#CCN1CCO[C@@H]2CNC[C@@H]21	1934377979	IMQYBVMCRZQWOL-VHSXEESVSA-N	196.250	-1.345	30	10	AAEE	
O=C(O)C(=O)C=C[C@@H](O)CO	1951553919	VLFRVDIMPKLKEE-SCSAIBSYSA-N	160.125	-1.451	30	10	AAEE	
C#CC#CCNC[C@@H](N)C(=O)O	1953739454	SODVPSBYBZUVRG-SSDOTTSWSA-N	166.180	-1.376	30	10	AAEE	
C=C(CN1CC(O)(CO)C1)C(=O)O	1954058275	VSGJDGBHWNOXBD-UHFFFAOYSA-N	187.195	-1.334	30	10	AAEE	
OCC#CCN1C[C@H](O)[C@@H]2COC[C@H]21	1955232782	IFPKKBRWGNHJOW-BBBLOLIVSA-N	197.234	-1.326	30	10	AAEE	
CN=C(NN)N[C@@H]1CCC[C@H]1C(N)=O	1957182584	FYDPQNKQVBNLBE-PHDIDXHHSA-N	199.258	-1.321	30	10	AAEE	
N#CCNC(=O)C(=O)N[C@H]1CCNC1	1957290156	TVGZJJHDEASJBS-LURJTMIESA-N	196.210	-1.896	30	10	AAEE	
CO[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO	115988576	QRAXLHLYZJCAKB-JRTVQGFMSA-N	194.183	-2.725	30	10	AAEE	
NC(=O)NCCNC/C(N)=N/O	132957689	MFEOZPSOIJYUPJ-UHFFFAOYSA-N	175.192	-2.009	30	10	AAEE	
C=CC[C@@H](N)C(=O)NOCC(N)=O	160362565	MMSYYIHSTLPRBF-RXMQYKEDSA-N	187.199	-1.577	30	10	AAEE	
O=C[C@@H]1OC[C@@H](O)[C@@H]1O	166196080	LUMDVVXXGDUTEH-WISUUJSJSA-N	132.115	-1.694	30	10	AAEE	
NC(=O)[C@H]1C(=O)NC(=O)/C1=N/O	198719301	SZJWJZSQWSWFFD-QAXAXNJPSA-N	171.112	-2.426	30	10	AAEE	
CC#CC(=O)N[C@@H](CO)C(=O)O	232626452	XTUILAJGGZEMJI-YFKPBYRVSA-N	171.152	-1.429	30	10	AAEE	
C#CC[C@@H](C)NC[C@@H](N)C(N)=O	235435073	YCXMWPSKRXPRPT-RNFRBKRXSA-N	169.228	-1.200	30	10	AAEE	
Cn1cc(/C(N)=N/N)nn1	306244635	VEUBXBHWIPLDCK-UHFFFAOYSA-N	140.150	-1.606	30	10	AAEE	
C=C(C)[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	307469307	NAMNWDDKNYGUDO-OMKQZNDVSA-N	190.195	-1.638	30	10	AAEE	
C#C[C@](CO)(OC)[C@@H](O)CO	307656807	QWJRZTBKUDWDRO-NKWVEPMBSA-N	160.169	-1.650	30	10	AAEE	
COCCNN=Cc1nnn(C)n1	308328206	GZQNOIDZGXXIQE-UHFFFAOYSA-N	184.203	-1.220	30	10	AAEE	
C#CCNC(=O)CNC(=O)[C@@H](C)O	388361226	SVKKKPTYTUOLGT-ZCFIWIBFSA-N	184.195	-1.767	30	10	AAEE	
C1#CN[C](CO[C@@H]2CCNC2)N1	642825224	UCDHQVFXCFHUGN-SSDOTTSWSA-N	166.204	-1.034	30	10	AAEE	
C[C@@H](N)[C@@H](C)NC(=O)[C]1C#CNN1	642836597	MPPGQPIKYFJSAY-PHDIDXHHSA-N	181.219	-1.561	30	10	AAEE	
NCC#CC(=O)N1C[C@@H](O)C[C@@H]1CO	717437406	MWCDGKACPRDOMJ-SFYZADRCSA-N	198.222	-2.097	30	10	AAEE	
C[C@@](O)(CNCC#CCO)C(=O)O	717477687	GQOQHMITPSWSIT-MRVPVSSYSA-N	187.195	-1.593	30	10	AAEE	
O=C(O)C#CCNC(=O)[C@@H]1CCN1	717546404	YSDAVKLOPRXSFF-LURJTMIESA-N	182.179	-1.448	30	10	AAEE	
CC#CC(=O)NC[C]1C#CNN1	885194558	NJOJOURRCJGFRP-UHFFFAOYSA-N	162.172	-1.273	30	10	AAEE	
CN1CC(NC2=NNC#CC2=C=N)C1	885542840	CLRZUKCFPFGBDP-UHFFFAOYSA-N	189.222	-1.058	30	10	AAEE	
CN1N=C=C(C#C[C@]2(O)CCNC2)N1	885593662	IYPMVXBPWFGQKO-VIFPVBQESA-N	192.222	-1.367	30	10	AAEE	
C[C@@H](NC(=O)[C-]1C#CON1)C1CNC1	885757569	YABJBTDOKMEHRD-ZCFIWIBFSA-N	194.214	-1.262	30	10	AAEE	
C#CC1(O)CN(S(C)(=O)=O)C1	908227510	CFCFPNQOERDADO-UHFFFAOYSA-N	175.209	-1.374	30	10	AAEE	
N#C[C@H]1CNCCN1C(=O)C(=O)O	1143419452	MVOLCGXGYDATHO-YFKPBYRVSA-N	183.167	-1.605	30	10	AAEE	
N#C[C@H](CO)NC(=O)CO	1468043008	JKQVKBSIQRBXOE-SCSAIBSYSA-N	144.130	-2.021	30	10	AAEE	
O=C(CS)NCC[C@H](O)CO	1880258559	GZSFXUKPANKAQV-YFKPBYRVSA-N	179.241	-1.224	30	10	AAEE	
CCN(O)C(=O)[C@H](O)CCN	1880301017	YDRONJLLZUSZEQ-RXMQYKEDSA-N	162.189	-1.066	30	10	AAEE	
N#CC[C@H](O)Cn1cnc(=N)[nH]1	1881577865	WFJHFLUCSCMZRQ-YFKPBYRVSA-N	167.172	-1.035	30	10	AAEE	
C=C[C@@H](N)C(=O)NC[C@H]1CCC(=O)N1	1886067998	WDIZAIFCZVEBDE-RNFRBKRXSA-N	197.238	-1.106	30	10	AAEE	
C#CC(=O)[C@H](O)[C@H](CN)OC	1893594956	UJPHAWDTYUYPOW-BQBZGAKWSA-N	157.169	-1.477	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@@H](C)N)C1	1917125099	SWNMDLDTKYMETA-ZCFIWIBFSA-N	168.196	-1.460	30	10	AAEE	
O=C(NO)C1=NO[C@H](CO)C1	1923809655	QPDSZVNELDQKQT-VKHMYHEASA-N	160.129	-1.371	30	10	AAEE	
N[C@H](C(=O)NO)[C@@H]1CCOC1	1929926677	MJPSVBXUPSLKIR-UHNVWZDZSA-N	160.173	-1.144	30	10	AAEE	
O=C(O)COC1CN(CC#CCO)C1	1934374650	VVSYRTPHLKEQQX-UHFFFAOYSA-N	199.206	-1.233	30	10	AAEE	
C#CCONC(=O)C1(CO)CNC1	1954019645	QUJUIKMKKWZCPZ-UHFFFAOYSA-N	184.195	-1.751	30	10	AAEE	
N#CCC(=O)N[C@@H]1C[C@@H](O)C[C@@H]1O	1954835975	YQSMPTQYKDWZJR-QYNIQEEDSA-N	184.195	-1.100	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@@]1(C)CCNC1=O	2208540480	VAMMBACLLQWSCP-MUWHJKNJSA-N	197.238	-1.106	30	10	AAEE	
O=C(NO)[C@H](O)[C@H](O)[C@H](O)CO	17064094	AGVYHANDLPZRFS-BXXZVTAOSA-N	181.144	-3.433	30	10	AAEE	in-vitro
NOC(=O)CCC(=O)ON	33940184	GJKLIIOYVRFLKX-UHFFFAOYSA-N	148.118	-1.400	30	10	AAEE	
N[C@H](C=O)C[C@H](O)[C@H](O)CO	118628618	QDZDTHZHDAHQMY-HCWXCVPCSA-N	163.173	-2.383	30	10	AAEE	
NC[C@@H](O)CC#CC[C@@H](O)CN	140692988	XBGKFJWXOIBXHO-OCAPTIKFSA-N	172.228	-1.591	30	10	AAEE	
CN/C(=N\N)NCc1ccnn1C	164716816	BQLXOBASWYLPHC-UHFFFAOYSA-N	182.231	-1.041	30	10	AAEE	
CCOC(=O)CNC(=O)C[N+](=O)[O-]	216691225	STMQQZSZPKOOQI-UHFFFAOYSA-N	190.155	-1.058	30	10	AAEE	
O=CO[C@H](C=O)[C@H](CO)OC=O	238715139	DLANMJWKWRSQDN-RITPCOANSA-N	176.124	-1.739	30	10	AAEE	
COC(=O)C[C@H]1NC[C@@H](C#N)OC1=O	260964719	OJVUMQQRPVSNMR-PHDIDXHHSA-N	198.178	-1.043	30	10	AAEE	
COC[C@H](CNC/C(N)=N/O)OC	300365978	GXCMBJJRFBKJRI-LURJTMIESA-N	191.231	-1.016	30	10	AAEE	
CO[C@@H]1NC[C@@H](C#N)C(=O)N1	306585507	HRQGBMDNZNFMPP-INEUFUBQSA-N	155.157	-1.224	30	10	AAEE	
COC(=O)/N=C(\N)NC(N)=O	306872198	ZSYHHFDPZGPGKI-UHFFFAOYSA-N	160.133	-1.264	30	10	AAEE	
O=C1N/C(=N/O)[C@H](CO)[C@@H](NO)N1	307041136	RGBQOTZLLZSHHB-PWNYCUMCSA-N	190.159	-2.000	30	10	AAEE	
O=C[C@H](O)[C@H](O)[C@H](F)[C@@H](O)CO	387659870	GCEGLMFBNPWYQO-AZGQCCRYSA-N	182.147	-2.402	30	10	AAEE	
C=C[C@H](N)[C@H](O)[C@H](O)[C@@H](O)CO	387734401	TZKPOYYSNNHUBL-ZTYPAOSTSA-N	177.200	-2.425	30	10	AAEE	
C=CCNC(=O)CN1CC[C@@H](N)C1=O	393799020	NKLULHFXNBEIBL-SSDOTTSWSA-N	197.238	-1.152	30	10	AAEE	
NN=C1OC[C@H](O)[C@H](O)[C@H]1O	396513234	HRCRCVHPDLSXGU-YVZJFKFKSA-N	162.145	-2.629	30	10	AAEE	
CN1C#C[C-](CC(=O)C(=O)O)N1	642820512	HQEIPPXSCLSNHE-UHFFFAOYSA-N	167.144	-1.027	30	10	AAEE	
C[C@@H](N)CC#CC1=C=[N+](C)NN1	642840298	DKXFLNYETHYNIU-SSDOTTSWSA-N	165.220	-1.054	30	10	AAEE	
O=C(O)COC1=NN[C](O)C#C1	642845976	SMFHWLCHPLKFGA-UHFFFAOYSA-N	169.116	-1.130	30	10	AAEE	
C#CCN(CC#C)C(=O)C[C@@H](O)CN	688128008	YHTOIRMUVQOZTB-SECBINFHSA-N	194.234	-1.209	30	10	AAEE	
N#CCNC(=O)CN1CCN(N)C1=O	692374045	RAOZTVZDQOEBDI-UHFFFAOYSA-N	197.198	-1.763	30	10	AAEE	
NCC#CC(=O)NCc1nc(O)n[nH]1	717555683	KFBGYRGAFDUPNU-UHFFFAOYSA-N	195.182	-1.911	30	10	AAEE	
C#CC[C@@H](CO)NC(=N)NN	717825306	ZOZZPUBOXKDKEN-YFKPBYRVSA-N	156.189	-1.642	30	10	AAEE	
N#CCNC(=O)CO[C@@H]1CNOC1	722476913	CGDOHTXPHINJGE-ZCFIWIBFSA-N	185.183	-1.454	30	10	AAEE	
C[C@@H]1C[C@@H](NC[C]2C#CNN2)CN1	885199492	KCVJLXHDYAOCKD-VXNVDRBHSA-N	179.247	-1.073	30	10	AAEE	
[C]1=NC(OC2CNC2)=C2C#CN[C-]2N1	885205261	QTMIEGYAQVVWAD-UHFFFAOYSA-N	188.190	-1.252	30	10	AAEE	
CN(CC#N)C(=O)CN1NC#CN1	885367177	AYRJRMHIHGSEOI-UHFFFAOYSA-N	179.183	-1.788	30	10	AAEE	
CN(C[CH-]O)C1=C2C#CNN2C#CN1	885559262	ZFNSIGPNODZWNB-UHFFFAOYSA-N	189.198	-1.076	30	10	AAEE	
C[C@H](N)C1=N/C(=C2/C#CNN2C)ON1	885615483	VPKKCHJLQBAJCQ-GZNKVARCSA-N	193.210	-1.153	30	10	AAEE	
C#CCNC[C@@H]1CC(=O)N(C)N1	953030277	KMWOLTSTMWSSAL-ZETCQYMHSA-N	167.212	-1.056	30	10	AAEE	
NC(=O)[C@H]1CCCN1[C@@H](O)[C]=O	1615166456	MLGOTORRFACETH-RITPCOANSA-N	171.176	-1.636	30	10	AAEE	
CC#CC(O)(CO)CO	1879981322	MYFFDADLPZIXEV-UHFFFAOYSA-N	130.143	-1.275	30	10	AAEE	
C#CCOCCNC[C@H](O)C(=O)O	1882965794	IMJJXMOEEABITQ-ZETCQYMHSA-N	187.195	-1.329	30	10	AAEE	
CN(C)[C@H]1CNC[C@H]1OCC#CCO	1884358119	FIXNRHQHBLJJQD-VHSXEESVSA-N	198.266	-1.099	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@]2(N)C[C@@H]2C)C1	1885167231	ZGMHUJZUIUNHAA-XVKPBYJWSA-N	194.234	-1.070	30	10	AAEE	
C[C@@H](N)C#CCN=c1ncn(C)[nH]1	1889781593	MESDUAOCRLBVOZ-SSDOTTSWSA-N	179.227	-1.001	30	10	AAEE	
C#CC1(O)CN(C2(C(=O)O)COC2)C1	1893077858	WXKHIOHKFPBAME-UHFFFAOYSA-N	197.190	-1.480	30	10	AAEE	
N#CCCS(=O)(=O)NNCCO	1925866157	ZMIBWCKYVWJROE-UHFFFAOYSA-N	193.228	-1.684	30	10	AAEE	
N#CCNCCn1cnnn1	1928849577	IWHBKKLOAUMBKT-UHFFFAOYSA-N	152.161	-1.214	30	10	AAEE	
COC[C@H](N[C@@H](C)C#N)C(N)=O	1932162810	ADTMSBQPIQDPKH-WDSKDSINSA-N	171.200	-1.012	30	10	AAEE	
C#C[C@@H](CO)N=c1[nH]c(=NC)[nH]s1	1953802097	LDXZAGDXFYARGD-YFKPBYRVSA-N	198.251	-1.170	30	10	AAEE	
CC1(C(=O)N(O)CC(=O)O)CNC1	1954720928	FUJXVPRSYGORIP-UHFFFAOYSA-N	188.183	-1.102	30	10	AAEE	
C#CC(=O)N[C@@]1(C)CCC(=O)NC1=O	1956987757	PRHRXCYQAUGEOI-VIFPVBQESA-N	194.190	-1.069	30	10	AAEE	
C=CC[S@](=O)C[C@H](N)C(N)=O	2241439913	GKJRIHLGLVSDRA-DYEAUMGKSA-N	176.241	-1.266	30	10	AAEE	
C=CCN[C@H]1CS(=O)(=O)C[C@H]1O	37487408	PYSNQHPIPHSYDH-NKWVEPMBSA-N	191.252	-1.080	30	10	AAEE	
COC[C@@H](C)N/C(N)=N/N	82955427	AWUNNGAUCVMRSZ-SCSAIBSYSA-N	146.194	-1.201	30	10	AAEE	
C=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	147900204	UYZLSMRCUXOHQO-NGJRWZKOSA-N	190.195	-1.372	30	10	AAEE	
C=C1C(=O)N2C[C@H](O)C[C@@H]2[C@H]1O	198943159	DUZKGMZNMOSZKA-QYNIQEEDSA-N	169.180	-1.121	30	10	AAEE	
C#CC[C@@H](N)C(=O)Cc1nnn(C)n1	236149167	SMNSLSLGPXFEOC-ZCFIWIBFSA-N	193.210	-1.328	30	10	AAEE	
C=CCN1CC(=O)N[C@H](CO)C1	259401762	XTXXBRQGGLCLAE-ZETCQYMHSA-N	170.212	-1.035	30	10	AAEE	
C#C[C@@H]1O[C@H](C(=O)OC)[C@H](O)[C@H]1O	306150522	AJNGOVHTEXQCQR-YTLHQDLWSA-N	186.163	-1.718	30	10	AAEE	
C[C@H](C#N)C(=O)NC1=NCC(=O)N1	306392031	FAVBLAWWLUZJKQ-SCSAIBSYSA-N	180.167	-1.252	30	10	AAEE	
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CN1C#CN[C-]1N1CCO[C@@H](CO)C1	885849906	CVBMLJCWNVTVSW-MRVPVSSYSA-N	196.230	-1.420	30	10	AAEE	
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C#CCNC(=O)[C@@H](CN)CO	1880336698	WWYVIBGRTRMRCO-LURJTMIESA-N	156.185	-1.697	30	10	AAEE	
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Cc1nnn(C)c1C#CC1(O)CNC1	1931204036	KDOZMMRSLVYDAM-UHFFFAOYSA-N	192.222	-1.191	30	10	AAEE	
C#C[C@@H](CO)N1C(=O)N[C@@H](C)C1=O	1935211646	ULOVBIPDPNSIHS-WDSKDSINSA-N	182.179	-1.079	30	10	AAEE	
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C#CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)O	19508535	HUDYFUAZDSPJCN-NTSWFWBYSA-N	183.163	-1.334	30	10	AAEE	
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C#CC(=O)N1CC(=O)NC(=O)C1(C)C	85088651	TUAYKJKINNULON-UHFFFAOYSA-N	194.190	-1.117	30	10	AAEE	
C#CC(=O)NC[C@H](O)C(=O)O	85226463	NCZAQOQNBNDVHQ-BYPYZUCNSA-N	157.125	-1.819	30	10	AAEE	
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N#CCN1CC(O)CN(CC#N)C1	139103308	LRWOIERDWHKHGT-UHFFFAOYSA-N	180.211	-1.030	30	10	AAEE	
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C#CCNC(=O)CCN[C@H](C)C(N)=O	379599675	KBCZECSSSAOPGE-SSDOTTSWSA-N	197.238	-1.411	30	10	AAEE	
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[O-][n+]1onc(C=NO)c1CO	687757437	SEFGTOTWWFNVOT-UHFFFAOYSA-N	159.101	-1.392	30	10	AAEE	
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C#CCNC(=O)C#CCN	717426919	IQIFPZCTXVZBET-UHFFFAOYSA-N	136.154	-1.302	30	10	AAEE	
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C#CC(=O)N1C[C@@H](C(N)=O)C[C@@H](N)C1	1931137004	FAXKSCMZIOAILZ-NKWVEPMBSA-N	195.222	-1.719	30	10	AAEE	
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Cn1nc(NCC(N)=O)nc1C#N	259572607	ARXRDUKXTKGYAU-UHFFFAOYSA-N	180.171	-1.416	30	10	AAEE	
COC(=O)[C@@H](O)C=O	307495934	JTCRNBJHUIEKQS-VKHMYHEASA-N	118.088	-1.281	30	10	AAEE	
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CNC(=O)CCn1nnc(C#N)c1N	713478806	KLMGGWQLLCLUMD-UHFFFAOYSA-N	194.198	-1.132	30	10	AAEE	
C#CC[C@H](CO)N[C@H](CN)COC	717841274	QGSXNRJIWNAUOH-RKDXNWHRSA-N	186.255	-1.066	30	10	AAEE	
C#CC[C@@H](O)CN=c1nn[nH]n1C	717918852	FHCOIGNTHXMTHG-ZCFIWIBFSA-N	181.199	-1.572	30	10	AAEE	
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CN1C#CN[C-]1N1CCO[C@H](CO)C1	885849912	CVBMLJCWNVTVSW-QMMMGPOBSA-N	196.230	-1.420	30	10	AAEE	
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OC1CNC(=NCC2COC2)NC1	1933416271	YIGDKDIXVBAFMU-UHFFFAOYSA-N	185.227	-1.458	30	10	AAEE	
CN=c1[nH]sc(=NCC#CCO)[nH]1	1953803909	WENZDYIEEPEONA-UHFFFAOYSA-N	198.251	-1.169	30	10	AAEE	
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CC#C[C@H](NN)[C@@H]1CN2CCN1CC2	2209498029	XPQSFWNMYSQKAV-UWVGGRQHSA-N	194.282	-1.159	30	10	AAEE	
CC#CC(=O)NC[C@@H]1NC[C@H](O)[C@H]1O	2209518258	CTENGVHCHQPAPQ-ZKWXMUAHSA-N	198.222	-2.181	30	10	AAEE	
C#CC1(N(C)C)CN(CC(N)=O)C1	2242282328	XNALQMAGFFUPJY-UHFFFAOYSA-N	181.239	-1.279	30	10	AAEE	
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N=C(N)N/N=C/C=N/NC(=N)N	16969657	JCJMVSDVPRRNSU-UVEKSMONSA-N	170.180	-2.076	30	10	AAEE	
OC[C@H]1O[C@@H](S)[C@@H](O)[C@H](O)[C@@H]1O	22066957	JUSMHIGDXPKSID-TVIMKVIFSA-N	196.224	-2.284	30	10	AAEE	
O=NN1CNC(=N[N+](=O)[O-])NC1	34371091	CECJDSZOFUISFY-UHFFFAOYSA-N	174.120	-1.375	30	10	AAEE	
C#CC(=O)N(CC(=O)O)CC(=O)O	82502756	VYHYKAKRNYOWMS-UHFFFAOYSA-N	185.135	-1.383	30	10	AAEE	
NC1=NN=C(N)C1=NNc1ncc[nH]1	114854150	GIAQFFDPSYQXKO-UHFFFAOYSA-N	192.186	-1.179	30	10	AAEE	
C[C@@H]1CN(C)C(=O)CN1C[C@H](N)C#N	261062725	MZZCXUXTEMTLCG-HTQZYQBOSA-N	196.254	-1.000	30	10	AAEE	
C#CC[C@H](N)C(=O)N1C[C@@H](O)[C@H](O)C1	300059724	TVEWQEZFZTZTTG-XLPZGREQSA-N	198.222	-2.099	30	10	AAEE	
CON=C[C@H](O)[C@@H](O)[C@H](O)CO	307942619	DIECXUFCUPHXQL-KVQBGUIXSA-N	179.172	-2.306	30	10	AAEE	
C=C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O	308017746	MLGGNBIJXXCZEB-AZGQCCRYSA-N	192.167	-2.299	30	10	AAEE	
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Cn1nnnc1[C@H](O)C=O	575488446	SAHGAPHKRKBXHX-GSVOUGTGSA-N	142.118	-1.558	30	10	AAEE	
C#CCNC[C@@H](O)Cc1nnn(C)n1	696026436	CLYQGQAJGBPYGY-ZETCQYMHSA-N	195.226	-1.664	30	10	AAEE	
CC1(C(=O)NC[C]2NC#CN2)CNC1	885211010	XBDLBTKRPPMYLT-UHFFFAOYSA-N	193.230	-1.687	30	10	AAEE	
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CC1=C(C(=O)NC2CNC2)C#CNN1	885593608	CNILTIMCYSFLES-UHFFFAOYSA-N	192.222	-1.583	30	10	AAEE	
C=C(CO)C(=O)N[C@H]1C[C@H](C(N)=O)C1	1329544982	PYOOYIPCWPWHNQ-LJGSYFOKSA-N	198.222	-1.085	30	10	AAEE	
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N#CC[C@H](O)C[S@](=O)CCN	1880509223	NVDHRBXFVUYUKM-UPONEAKYSA-N	176.241	-1.032	30	10	AAEE	
C=C[C@@H](CO)NC(=O)[C@@H](N)CCO	1883255031	CUBBYUMYSKSQJA-BQBZGAKWSA-N	188.227	-1.641	30	10	AAEE	
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CN1CCN/C1=N/CC#CCO	642828446	VZPZXNOTEQWTEO-UHFFFAOYSA-N	167.212	-1.127	30	10	AAEE	
Cn1nnnc1C[C@@H](C#N)CO	697786078	QGETWAVHMOKFMD-YFKPBYRVSA-N	167.172	-1.115	30	10	AAEE	
C#C[C@H](CO)NCc1cnnn1C	718123519	RGDJDWKXKQPVBD-SSDOTTSWSA-N	180.211	-1.101	30	10	AAEE	
O[C@@H]1CNCCN(C[C]2NC#CN2)C1	885216085	GDHIDXMWRNQIII-MRVPVSSYSA-N	195.246	-2.147	30	10	AAEE	
C=C1CN(C(=O)[C-]2C#CC(=O)NN2)C1	885571003	FSJGNTNRZYLXBU-UHFFFAOYSA-N	190.182	-1.445	30	10	AAEE	
C#C[C@H](CO)NC(=O)C(=O)NC	1331933071	LYQLDVKCUDWBQF-RXMQYKEDSA-N	170.168	-2.157	30	10	AAEE	
C#CCONS(=O)(=O)O	1879967157	MCQPKCJTZKQENY-UHFFFAOYSA-N	151.143	-1.056	30	10	AAEE	
C=C[C@@H](CO)NC(=O)C1(F)CNC1	1882099305	FWGSURBKLOTTLL-LURJTMIESA-N	188.202	-1.039	30	10	AAEE	
C#CC#CCNC(=O)[C@@H](O)C(C)(C)N	1884551667	TXHWIKWSDCABDW-MRVPVSSYSA-N	194.234	-1.163	30	10	AAEE	
C#CC1(OC(=O)C2(N)COC2)COC1	1884795664	MOVCSBODBRCEPL-UHFFFAOYSA-N	197.190	-1.341	30	10	AAEE	
C#CC#CCNCC(CO)(CO)CO	1885385705	VNBLRXGRTTZPKY-UHFFFAOYSA-N	197.234	-1.824	30	10	AAEE	
C=C(CO)CN1C[C@@H](O)C[C@H]1CO	1886219759	RHMGOTODJVFQHS-IUCAKERBSA-N	187.239	-1.038	30	10	AAEE	
C[C@@H](C#CC(=O)O)NC(=O)[C@@H](C)N	1889749764	GRHSOJLJUAGEQN-NTSWFWBYSA-N	184.195	-1.074	30	10	AAEE	
C[C@H]1CN[C@@H]1C(=O)NCC#CCO	1934558153	FBRXRHQIPQIZHM-YUMQZZPRSA-N	182.223	-1.294	30	10	AAEE	
C#C[C@@H](CO)NC(=O)C(=O)OCC	1935208637	OTDCLMMMHQAPHW-LURJTMIESA-N	185.179	-1.340	30	10	AAEE	
N[C@@H](C(=O)O)[C@H](O)CS	1951331499	XMNLBGSYPAHODV-PWNYCUMCSA-N	151.187	-1.311	30	10	AAEE	
N#CC1([C@H](O)c2nc[nH]n2)CNC1	1952516889	CRTKPXIXBKDTRL-RXMQYKEDSA-N	179.183	-1.049	30	10	AAEE	
C[C@H](O)[C@H](N)C(=O)NCCC#N	1953765346	CJOJPIGQPYLRDF-WDSKDSINSA-N	171.200	-1.276	30	10	AAEE	
N#CCC(=O)N1CCNC[C@@H]1CO	1954223793	URXXYVJUHDPHGV-SSDOTTSWSA-N	183.211	-1.307	30	10	AAEE	
C#CC[C@H](CO)N=c1[nH]nc(CO)o1	2242449485	PCKGTNNIJZWKGN-ZCFIWIBFSA-N	197.194	-1.220	30	10	AAEE	
CC1=C[C@@H](O)[C@H](O)[C@H](O)C1=O	14814749	YNPFEYUTCGDFDD-PRMYIZFSSA-N	158.153	-1.402	30	10	AAEE	
C=CCNCC(=O)NC(CO)CO	86139875	XRDTWNICZASVSF-UHFFFAOYSA-N	188.227	-1.769	30	10	AAEE	
C#CC[C@H](N)C(=O)NCC#N	128541030	ANCHRSPTNJAAIB-LURJTMIESA-N	151.169	-1.023	30	10	AAEE	
C#CC[C@@H](N)C(=O)NCCC(=O)NC	128636542	JCZBHUSWVCXKQN-SSDOTTSWSA-N	197.238	-1.411	30	10	AAEE	
NC(=O)N/C(N)=N/Cc1cnc[nH]1	138253864	RWJNXUPSWPBEBX-UHFFFAOYSA-N	182.187	-1.107	30	10	AAEE	
C#CC(=O)NC[C@@H](OC)C(=O)O	227279068	RRSZKVQKCCKVRH-RXMQYKEDSA-N	171.152	-1.165	30	10	AAEE	
N/C(CN[C@@H]1CNC(=O)C1)=N\O	229155642	UYEUJTWAFDBWEC-BYPYZUCNSA-N	172.188	-1.789	30	10	AAEE	
N[C@@H](CC(=O)O)NC(=O)/C=N/O	238639555	GLFLGHMURIYYFQ-DEVJWOQWSA-N	175.144	-1.678	30	10	AAEE	
O=C[C@@H](O)CSC[C@H](O)C=O	238691018	OGRVWDRKSYUJHT-PHDIDXHHSA-N	178.209	-1.161	30	10	AAEE	
N#CC[C@]1(N)CC(=O)NC1=O	260818479	UUQPXCLBBBHHAQ-LURJTMIESA-N	153.141	-1.356	30	10	AAEE	
CN(CC#N)Cn1cnn(C)c1=O	306429397	OVGNRSZVYDJIAS-UHFFFAOYSA-N	181.199	-1.005	30	10	AAEE	
CN(CCN)/C(O)=C1/C#CN[N]1	642863145	IEJKVUMEDMLSET-UHFFFAOYSA-N	167.192	-1.313	30	10	AAEE	
O=C(O)C[C@@H](O)CNCC#CCO	717477663	FTTZRHUGRSJRCC-SSDOTTSWSA-N	187.195	-1.593	30	10	AAEE	
CN(C[C]1C#CNN1)[C@@H]1CNC[C@H]1O	725471058	ARXBZAQSKAUUGE-RKDXNWHRSA-N	195.246	-2.148	30	10	AAEE	
O[C@H]1CCOC[C@H]1OC[C]1C#CNN1	885218110	VANWRIVPVYDFSQ-DTWKUNHWSA-N	197.214	-1.247	30	10	AAEE	
C[C@@H](C(=O)NC1CC1)N1C#CNN1	885377037	UOTRISQIKIRLRS-LURJTMIESA-N	180.211	-1.103	30	10	AAEE	
CN1C#CN[C-]1C(O)[C-]1NC#CN1C	885593906	XLFIRMZEJDSGED-UHFFFAOYSA-N	190.206	-1.767	30	10	AAEE	
C[C-]1C#C/C(=N/[C@@H]2COC[C@@H]2N)NN1	885687763	VOPXMOGJRKCSIE-JGVFFNPUSA-N	193.230	-1.226	30	10	AAEE	
CN1C[C@@H](C(=O)N(C)CC=O)NC1=O	953106165	IHFOFEZQYUKCKC-LURJTMIESA-N	199.210	-1.333	30	10	AAEE	
C[C@@H](O)[C@H](NC(=O)CC#N)C(=O)O	1865870371	WFGIOTUZRKSBTK-XINAWCOVSA-N	186.167	-1.150	30	10	AAEE	
C#CCCN(C)C(=O)[C@H](O)CN	1880590140	FXHWBXLXTMWREL-SSDOTTSWSA-N	170.212	-1.212	30	10	AAEE	
C=C[C@H](N)C(=O)N1CC(CO)C1	1880958973	QSXCZWGMRGRPJB-ZETCQYMHSA-N	170.212	-1.050	30	10	AAEE	
C#CC(=O)N1CCC[C@H]1[C@H](O)CO	1882210584	TXSOUSUKVDUOBJ-JGVFFNPUSA-N	183.207	-1.036	30	10	AAEE	
CCC#CC(=O)NC1(CO)CNC1	1890829103	HQPAEOXSTPKMAF-UHFFFAOYSA-N	182.223	-1.150	30	10	AAEE	
C#CCOCCCNC[C@H](N)C(N)=O	1903390941	ISHLKATTYQXHEI-QMMMGPOBSA-N	199.254	-1.572	30	10	AAEE	
C#CC1(O)CN(C[C@@H](O)CN(C)C)C1	1917119036	DBBBOTAKCWSXOP-VIFPVBQESA-N	198.266	-1.411	30	10	AAEE	
CN=C1NC[C@H](CO)N1	1923413284	IXBWQPRVBPASDX-SCSAIBSYSA-N	129.163	-1.474	30	10	AAEE	
CC#CC[C@H](Cn1cnnn1)NN	1928695357	AQDGHKWLYUNNQT-SSDOTTSWSA-N	180.215	-1.082	30	10	AAEE	
C#CCN[C@H]1CN(C)C[C@@H]1O	1928755810	OTFGMNKQKACHCR-YUMQZZPRSA-N	154.213	-1.116	30	10	AAEE	
N#CCONC(=O)[C@@H]1CNC(=O)CN1	1930354509	HHMBAWFOOXMPPD-YFKPBYRVSA-N	198.182	-2.354	30	10	AAEE	
Cn1nnc(CN)c1C(=O)NO	1930453500	YZBNKUHSLMAHCS-UHFFFAOYSA-N	171.160	-1.607	30	10	AAEE	
C#CCOCCOC[C@@H](N)CO	1930874080	MDPZXVBIYRFNNB-QMMMGPOBSA-N	173.212	-1.028	30	10	AAEE	
C#C[C@H](CO)Nc1ncnc(=NC)[nH]1	1931354022	QNOVBKGLYWZWKW-ZCFIWIBFSA-N	193.210	-1.259	30	10	AAEE	
C#C[C@@H]1CCN1C(=O)[C@@H]1C[C@H](O)CN1	1931387066	OIXGWLZVJDAXHC-VGMNWLOBSA-N	194.234	-1.057	30	10	AAEE	
CONCC(=O)NCC#CCO	1953464283	BHIOIILXBZQQEL-UHFFFAOYSA-N	172.184	-1.751	30	10	AAEE	
C#CCN1CC(OC)(C(N)=O)C1	1953518996	ROINOCSZGZVMNG-UHFFFAOYSA-N	168.196	-1.194	30	10	AAEE	
C[C@H]1CN[C@H]1C(=O)N(O)CC(=O)O	1954719410	LULVZSBKGKIJDC-UJURSFKZSA-N	188.183	-1.103	30	10	AAEE	
O=C[C@@H](O)[C@]1(C(=O)O)CNCCO1	1954815415	VGBWLTSWEYBBNI-VDTYLAMSSA-N	189.167	-2.011	30	10	AAEE	
O=C(NCC#CCCO)C1CNC1	2209148366	CKOXGNFVGWKRLF-UHFFFAOYSA-N	182.223	-1.292	30	10	AAEE	
COCC#C[C@H](Cn1cnnc1)NN	2209742470	GAHLPQKIJNKDDH-MRVPVSSYSA-N	195.226	-1.240	30	10	AAEE	
C#CC1(NC(=O)[C@@]2(O)CCNC2)CC1	2241867606	SXUWTSSWHKXFHM-SNVBAGLBSA-N	194.234	-1.007	30	10	AAEE	
O=C[C@H]1O[C@@H](CO)CC1=O	100099965	OWZVFWUNUFWSQB-INEUFUBQSA-N	144.126	-1.096	30	10	AAEE	
N#C[C@@H]1CNCC(=O)NC1=O	107117448	OEHVCVOHRSZSJH-SCSAIBSYSA-N	153.141	-1.628	30	10	AAEE	
CC(=O)N[C@H](CC=O)[C@@H](O)[C@@H](C)O	166195103	KJUOTNQKCLKJFB-NJUXHZRNSA-N	189.211	-1.178	30	10	AAEE	
C=CC(=O)C(=O)[C@@H](O)CO	207665979	LDRADECQIJIBCT-YFKPBYRVSA-N	144.126	-1.336	30	10	AAEE	
C=C[C@@]12CO[C@@H](O1)[C@H](O)[C@H](O)[C@@H]2O	208257555	RNSUUMSBLCTKHZ-BJNUKLAGSA-N	188.179	-1.620	30	10	AAEE	
N[C@@H](CCO)[C@@H](O)C=O	211960465	GCXANOLBXSKLSS-WHFBIAKZSA-N	133.147	-1.744	30	10	AAEE	
C[C@@H](N)C[C@H](O)C(=O)NO	211964808	IBFGVULSCBNMPL-DMTCNVIQSA-N	148.162	-1.410	30	10	AAEE	
CO[C@@H](CO)[C@H](O)C=O	219931592	XEHOPEHLFNOBKT-UHNVWZDZSA-N	134.131	-1.447	30	10	AAEE	
C[C@@H]1CNC(=O)CN1C[C@@H](N)C#N	261056430	KZTHQMAJIOQWGP-RQJHMYQMSA-N	182.227	-1.342	30	10	AAEE	
N#C[C@@H]1CS(=O)(=O)CC(=O)N1	261137110	NJDUEWGTMNHTAK-SCSAIBSYSA-N	174.181	-1.577	30	10	AAEE	
CN1C[C@@H](N/C(N)=N/N)CC1=O	306530303	JLTCHULUSGJFBU-BYPYZUCNSA-N	171.204	-2.005	30	10	AAEE	
O=C[C@H](O)[C@]1(O)NC(=O)[C@H](O)[C@H]1O	307102776	WFKPOEKECRUGLX-WIGJXVKPSA-N	191.139	-3.914	30	10	AAEE	
C[C@@H](C#N)CNC(=O)CNC(N)=O	379382023	HWKUMHJFHMOODV-YFKPBYRVSA-N	184.199	-1.069	30	10	AAEE	
N[C@@H](C=NO)[C@H](O)[C@@H](O)[C@H](O)CO	393562034	FVDKDBIDDMOXSP-FSIIMWSLSA-N	194.187	-3.151	30	10	AAEE	
C[C@](C#N)(NCCO)[C@H]1CNCCO1	699594397	AARUPUZRUGSHQJ-RKDXNWHRSA-N	199.254	-1.161	30	10	AAEE	
CS(=O)(=O)NC1CN(CC=O)C1	703145998	FJEXGMGENGXCAH-UHFFFAOYSA-N	192.240	-1.581	30	10	AAEE	
CN(O)C(=O)C[C@H](O)CN	703360310	WBZLBTBRGADOFL-BYPYZUCNSA-N	148.162	-1.456	30	10	AAEE	
N#Cc1nnn([C@@H]2COC[C@H]2O)c1N	713465462	XFBLEULRNGARPM-PHDIDXHHSA-N	195.182	-1.336	30	10	AAEE	
N#CCCNC(=O)Cn1cc(N)nn1	725250941	QRQRDEXCHGNLSV-UHFFFAOYSA-N	194.198	-1.110	30	10	AAEE	
C#CCC(=O)NC[C]1C#CC(=O)NN1	885205799	JKLJNWITVIFQOM-UHFFFAOYSA-N	190.182	-1.704	30	10	AAEE	
C#CCOC(=O)[C@H]1CNC(=O)[C@@H]1N	885405102	IFZXJHCFWFWANZ-NTSWFWBYSA-N	182.179	-1.764	30	10	AAEE	
C[C@H](N)[C-]1NNC(=C2C#CNC#C2)O1	885559221	XHESNERJWDBFOB-LURJTMIESA-N	189.198	-1.316	30	10	AAEE	
CN1C#C[C-](C(=O)N2C[C@@H](O)CO2)N1	885841418	XPBIBOYBRZRGQM-ZCFIWIBFSA-N	196.186	-1.936	30	10	AAEE	
COC[C@@H](O)COCC#CCN	1880675892	ZCOLZTZEALKTOM-MRVPVSSYSA-N	173.212	-1.028	30	10	AAEE	
C#CCNC(=O)CNC1COC1	1881081308	JNEKJLINOLNDJC-UHFFFAOYSA-N	168.196	-1.276	30	10	AAEE	
C#CC(=O)N1CC[C@H](O)[C@H](O)C1	1881084636	WKHCTIWFQNNCIB-NKWVEPMBSA-N	169.180	-1.426	30	10	AAEE	
O=C1N[C@H]2CN(CC#CCO)C[C@@H]2O1	1884550429	FSQQNWOEPCBFIR-YUMQZZPRSA-N	196.206	-1.225	30	10	AAEE	
C#CCNC(=O)CN[C@H](C)C(=O)NC	1887693597	JNBLWSNWGQASKE-SSDOTTSWSA-N	197.238	-1.540	30	10	AAEE	
CNC(=O)C#Cc1ncn(C)n1	1923866793	ZQTRHXNLXFTAGN-UHFFFAOYSA-N	164.168	-1.087	30	10	AAEE	
C[C@H](NOCC#N)C(N)=O	1930370778	ZJPHJXGOWMWFLY-BYPYZUCNSA-N	143.146	-1.095	30	10	AAEE	
O=C(CNO)NCC#CCO	1953291823	JIPXVVYGIZNVFE-UHFFFAOYSA-N	158.157	-1.923	30	10	AAEE	
N[C@@H](C(=O)NO)[C@@H]1CCCO1	1953335784	FJFTZVIRBBCLPK-CRCLSJGQSA-N	160.173	-1.002	30	10	AAEE	
CN=C(NN)N1CCO[C@H]2C[C@H]21	1953700323	KTTWAEGIHWQXEI-RITPCOANSA-N	170.216	-1.091	30	10	AAEE	
OCC#CCN1CC(O)(CO)C1	1953700971	QOZJYXXZUGJRTM-UHFFFAOYSA-N	171.196	-1.979	30	10	AAEE	
N#CCC(=O)NN1CCNCC1	1953754154	IRRPRNBYUNTBIP-UHFFFAOYSA-N	168.200	-1.164	30	10	AAEE	
C=CCONC(=O)[C@H](N)[C@H](C)O	1953764249	BXMAUGJQDCJUCG-NTSWFWBYSA-N	174.200	-1.072	30	10	AAEE	
C[C@@H](C#N)C(=O)NC[C@@]1(O)CCNC1	1957285400	JKNWZFXFVKZCDR-IONNQARKSA-N	197.238	-1.013	30	10	AAEE	
C[C@@H](C#N)C(=O)NC1(C(=O)O)CNC1	1957287509	BPOGMCMHZBOCQQ-YFKPBYRVSA-N	197.194	-1.311	30	10	AAEE	
N=C(NN)NCC#CCCO	2208940282	FBNPFFBEJGHITQ-UHFFFAOYSA-N	156.189	-1.640	30	10	AAEE	
C[C@@H](O)C(=O)NCC#CCCO	2209005257	OSTZXTFLCALCAA-SSDOTTSWSA-N	171.196	-1.131	30	10	AAEE	
CO[C@H]([C@H](O)C=O)[C@@H](O)[C@@H](O)CO	17000844	RMTFNDVZYPHUEF-BNHYGAARSA-N	194.183	-2.725	30	10	AAEE	
CN1CC[C@H](N/C(N)=N/N)C1	82955700	OSVWRZFNIACRKI-YFKPBYRVSA-N	157.221	-1.532	30	10	AAEE	
C[C@@H](NC(CO)CO)/C(N)=N/O	83695757	SBRUOYJEDWINRL-SCSAIBSYSA-N	177.204	-1.936	30	10	AAEE	
O=C(O)C(=O)N[C@H](CS)C(=O)O	84758366	JOFZGZRXVKSFKN-UWTATZPHSA-N	193.180	-1.430	30	10	AAEE	in-vitro
O[C@H]1C[C@@H](O)[C@@H]2O[C@@H]12	140711515	RQUGIRLRZUJKJU-QTBDOELSSA-N	116.116	-1.121	30	10	AAEE	
COC(=O)C1=C[C@@H]2O[C@@H]2[C@H](O)[C@@H]1O	141589917	STLRVXFCWLVCRX-WNJXEPBRSA-N	186.163	-1.411	30	10	AAEE	
CNC[C@H](O)CN1CCO[C@@H](C#N)C1	226156516	QYMMXVVSBRYRLL-IUCAKERBSA-N	199.254	-1.209	30	10	AAEE	
O=C(CO)[C@H](O)[C@@H](O)CS	238688140	RXOSTXHDFXMSBZ-WHFBIAKZSA-N	166.198	-1.801	30	10	AAEE	
O=C1NC(=O)/C(=N\O)[C@H](O)N1	306341540	DFZANQIZOROPKU-MQTQDUQNSA-N	159.101	-2.026	30	10	AAEE	
C[C@H](O)[C@@]1(O)[C@@H]2O[C@@]2(C#N)[C@H]2O[C@H]21	306523393	NOLGODLXXGLQRX-UMNNSDMVSA-N	183.163	-1.460	30	10	AAEE	
CC1(OC[C]2C#CNN2)CNC1	642860670	AVMBSNMFDLFPES-UHFFFAOYSA-N	166.204	-1.034	30	10	AAEE	
C#CCC(=O)NCc1nnnn1C	692906751	GORKYDCVIPRVBN-UHFFFAOYSA-N	179.183	-1.150	30	10	AAEE	
C#CC[C@H](N)[C@H](O)c1nnnn1C	695869166	BPFHQAXOFADHDA-WDSKDSINSA-N	181.199	-1.406	30	10	AAEE	
CN(CCO)C(=O)C#CCN	717433552	XAGCYLHDAAFPRZ-UHFFFAOYSA-N	156.185	-1.601	30	10	AAEE	
CC#CC[C@H](CO)NC[C@H](O)CO	717711563	XQWPFJFYOZYWRO-BDAKNGLRSA-N	187.239	-1.297	30	10	AAEE	
C#CC[C@@H](O)CNS(N)(=O)=O	717939971	YZJMGEBCCVIQSN-RXMQYKEDSA-N	178.213	-1.836	30	10	AAEE	
CO[C@@H]1CC[C@@H]1N=C1NC(=O)C(=O)N1	724134702	ASIPBIADHYCNQF-CRCLSJGQSA-N	197.194	-1.234	30	10	AAEE	
O=C(N[C@H]1CCC[C@@H]1O)[C]1C#CNN1	885213212	MUPLVCCQFZKIGS-XPUUQOCRSA-N	194.214	-1.383	30	10	AAEE	
OCC1(CN2C#CNN2)COC1	885306029	KVZCPSSGEBVZCO-UHFFFAOYSA-N	169.184	-1.762	30	10	AAEE	
C[C@H](NC(=O)[C-]1C#CON1)[C@@H](C)O	885449451	HPLBJANVTPNMRE-NTSWFWBYSA-N	183.187	-1.100	30	10	AAEE	
O[C@H]1CN([C-]2NC#CS2)C[C@@H]1O	885496108	TXJIDXSSFYBSMX-WDSKDSINSA-N	185.228	-1.274	30	10	AAEE	
CN1NN/C(=C(\O)C2=C=C=NC#C2)N1	885535365	UKWCNVVQWYBNLL-BQYQJAHWSA-N	189.178	-1.102	30	10	AAEE	
CN(CCO)[C-](O)C1=C=N[C-](N)C#C1	885757296	CRNVCDHYAZKQQV-UHFFFAOYSA-N	193.206	-1.166	30	10	AAEE	
CN(C(=O)[C-]1C#CON1)[C@H]1CCNC1	885757531	UYBYVKFQBZLQSW-ZETCQYMHSA-N	194.214	-1.166	30	10	AAEE	
CN1C#CN[C-]1[C@@H](O)[C@@H]1COCCN1	885849970	FRXOWDOEIHPDID-YUMQZZPRSA-N	196.230	-1.721	30	10	AAEE	
O[C@@H]1C[C@@H](O)CN(C[C@@H]2CO2)C1	1880966155	IGSFDYZHQZNLMU-BWZBUEFSSA-N	173.212	-1.187	30	10	AAEE	
N#CCONC(=O)[C@@H](CN)CO	1881068347	DOIJIIFTAMYVED-YFKPBYRVSA-N	173.172	-1.875	30	10	AAEE	
C#C[C@H](C)CNC(=O)[C@H](N)CO	1881246254	VIIVQTDIUFBHMQ-NKWVEPMBSA-N	170.212	-1.309	30	10	AAEE	
C#CC(=O)NC(CCN)CCN	1881590743	LDHGTIQEFUBMEW-UHFFFAOYSA-N	169.228	-1.198	30	10	AAEE	
CC#CCC(=O)NC[C@@H](O)CO	1881643353	GOIHPMNTJCGNLY-SSDOTTSWSA-N	171.196	-1.131	30	10	AAEE	
C=C1COC[C@H]1NC(=O)[C@@H](O)CN	1881769091	RYGTXUZUOKUQFP-RQJHMYQMSA-N	186.211	-1.623	30	10	AAEE	
CN=C(NN)N1CCn2nncc2C1	1886857986	YZAWPOKLCSBCMV-UHFFFAOYSA-N	195.230	-1.457	30	10	AAEE	
C#CC#CC1CN(C[C@@H](O)CN)C1	1887374300	AIRMVAFBCKVLLR-JTQLQIEISA-N	178.235	-1.126	30	10	AAEE	
C[C@@H](N)C#CC(=O)NCC(=O)N(C)C	1889817801	ZBVGTCCZRQGRHQ-SSDOTTSWSA-N	197.238	-1.459	30	10	AAEE	
C[C@H](N)C#CC(=O)N[C@H]1C[C@@H]1C(=O)O	1889834613	BJSCEIKDCDNVOZ-ACZMJKKPSA-N	196.206	-1.074	30	10	AAEE	
N#CCONC(=O)[C@@H]1C[C@@H](O)CN1	1930369896	NIJIARXVYDWNAC-RITPCOANSA-N	185.183	-1.719	30	10	AAEE	
CN=C(NN)NCc1ncno1	1932170881	HRMLPVHWWMLUPP-UHFFFAOYSA-N	170.176	-1.392	30	10	AAEE	
C#CCNC(=O)[C@H](N)[C@@H](C)O	1951341189	UQXBVKJHMPKVPE-PHDIDXHHSA-N	156.185	-1.556	30	10	AAEE	
C#CC#CCNC(=O)CNCCO	1954161109	USKCLWIWTVJJJD-UHFFFAOYSA-N	180.207	-1.679	30	10	AAEE	
CN=C(NC)N1C[C@@H](O)C[C@@H](O)C1	1954535998	JBZDPUYQGBMCOT-KNVOCYPGSA-N	187.243	-1.381	30	10	AAEE	
N#CCONC(=O)[C@@]1(CO)CCCN1	1956642122	SINORTRGWHEKMO-QMMMGPOBSA-N	199.210	-1.328	30	10	AAEE	
N#CCC(=O)N[C@H]1CCO[C@@H]1C(N)=O	1957174136	YKPAPQJHOZQWOZ-FSPLSTOPSA-N	197.194	-1.341	30	10	AAEE	
OC[C@@H]1C[C@H]1CN=C1NCC(O)CN1	1957212976	NJBNHIMQHPIXTL-BQBZGAKWSA-N	199.254	-1.476	30	10	AAEE	
COCC#C[C@H](O)Cn1cnnn1	2209259487	WOIRFVHCPXUIBE-ZETCQYMHSA-N	182.183	-1.316	30	10	AAEE	
O=C1C=CC(=O)[C@@]2(CO)O[C@@H]12	1559092	FFOJSSDGFHKQPY-NKWVEPMBSA-N	154.121	-1.176	30	10	AAEE	
C=C1CNC[C@@H](O)[C@@H]1O	27628022	WALZSKJCFVSNCO-PHDIDXHHSA-N	129.159	-1.132	30	10	AAEE	
NCC(=O)ON	33639749	QRCJVAADFAROKA-UHFFFAOYSA-N	90.082	-1.638	30	10	AAEE	
N#CCCNC(=O)[C@H]1C[C@H](O)CN1	36667409	DVVPVSIWOMEBNH-NKWVEPMBSA-N	183.211	-1.261	30	10	AAEE	
O=CC[C@@H](O)[C@H](O)[C@@H](O)CO	38582858	VRYALKFFQXWPIH-SRQIZXRXSA-N	164.157	-2.350	30	10	AAEE	
O=C(C[N+](=O)[O-])N(CCO)CCO	170590882	MGGWYNMGEAMTAV-UHFFFAOYSA-N	192.171	-1.924	30	10	AAEE	
N#C[C@H](N)CCC(=O)NC=O	259694092	RACYBACHNTYYDZ-RXMQYKEDSA-N	155.157	-1.110	30	10	AAEE	
N#CC1[C@@H]2C(=O)N(CN)C(=O)[C@@H]12	260866332	JIXYAARFIPWQMR-WHFBIAKZSA-N	165.152	-1.343	30	10	AAEE	
CNC(=O)CS(=O)(=O)C[C@H]1CO1	300752129	HOTMVFDEBFZHNC-RXMQYKEDSA-N	193.224	-1.454	30	10	AAEE	
O=C[C@H](O)[C@@H](O)[C@H](O)CP(O)O	307898976	VCEXIRYFYSJPED-VPENINKCSA-N	198.111	-2.436	30	10	AAEE	
NN=Cc1nn[nH]c1N=CNN	396784891	PWOIEYYZXXOEQI-UHFFFAOYSA-N	168.164	-1.780	30	10	AAEE	
C[C@@H](C=O)N(C)C[C@@H](O)CO	714458173	MASTYENBRBVTNN-NKWVEPMBSA-N	161.201	-1.141	30	10	AAEE	
C#CC[C@H](O)CNCCN	717894790	FZEOWEJEUSZXSK-ZETCQYMHSA-N	142.202	-1.081	30	10	AAEE	
NC(=O)COCCNCC[C@H]1CO1	718560526	BKMFYAHQSFRIBH-ZETCQYMHSA-N	188.227	-1.133	30	10	AAEE	
C[N+]1=C=C(c2nc(C#N)c(N)o2)NN1	885555341	RBYRQXWVHIDFEK-UHFFFAOYSA-N	191.174	-1.196	30	10	AAEE	
CN1NC#C[C-]1C(=O)N1CC(C)(O)C1	885754346	WZWMLALKSDISMV-UHFFFAOYSA-N	194.214	-1.478	30	10	AAEE	
O[C@@H]1COCC[C@H]1NC[C-]1C#CON1	885892512	UKQYOROLAOMQCK-RKDXNWHRSA-N	197.214	-1.247	30	10	AAEE	
C#CC(=O)NCCn1cnccc1=O	1651085369	KNBHKJXKBYFRJX-UHFFFAOYSA-N	191.190	-1.007	30	10	AAEE	
N#CCC(=O)N[C@]1(CO)C[C@H](O)C1	1883663336	SJCNYXLBCTVYBH-WRXNHJIOSA-N	184.195	-1.098	30	10	AAEE	
C=C[C@@H](O)CN1CCNC[C@@H]1C(N)=O	1891239672	VANGAIWLMIGRNU-HTQZYQBOSA-N	199.254	-1.708	30	10	AAEE	
C#CCN(C)CC(N)(CO)CO	1892584133	OKEOOOAOMQNDAI-UHFFFAOYSA-N	172.228	-1.767	30	10	AAEE	
C[C@H](C(=O)NO)[C@@H](C)S(N)(=O)=O	1923720000	RCQOZZPUOXBQNH-IUYQGCFVSA-N	196.228	-1.195	30	10	AAEE	
O=CCN1CCOC[C@H]1[C@@H](O)CO	1928569220	DYPXVGAUFWXQKZ-YUMQZZPRSA-N	189.211	-1.761	30	10	AAEE	
N#CCONC(=O)[C@H]1C[C@@H](O)CN1	1930369895	NIJIARXVYDWNAC-PHDIDXHHSA-N	185.183	-1.719	30	10	AAEE	
C#CCN(CC#C)C(=O)[C@H](N)CO	1931767460	IZYPUTPLJJTUFE-MRVPVSSYSA-N	180.207	-1.599	30	10	AAEE	
CN(CC#CCO)C[C@H]1CNCCO1	1934392010	RJUPOXZAZHFAKC-SNVBAGLBSA-N	198.266	-1.098	30	10	AAEE	
N[C@@]1(CO)CCCN(CC#CCO)C1	1934399815	UFGQCGWVNYJJJZ-JTQLQIEISA-N	198.266	-1.232	30	10	AAEE	
C#CC#CCNC(=O)[C@H](N)COC	1954161107	USEYQQCKBHIZOK-MRVPVSSYSA-N	180.207	-1.287	30	10	AAEE	
C#CCC[C@@H](N)C(=O)NCC(=O)O	1954420123	BYHRCDDLPLGQSE-ZCFIWIBFSA-N	184.195	-1.072	30	10	AAEE	
N#CCONC(=O)[C@@H](N)C1COC1	1954531645	FVBKCIVYLJLQFP-LURJTMIESA-N	185.183	-1.469	30	10	AAEE	
N#CCNC(=O)CN[C@H]1[C@H]2COC[C@H]21	1957281208	PEXFRGURPAPTRL-SRSLHRDFSA-N	195.222	-1.139	30	10	AAEE	
CN=C(NN)N[C@@H]1CNC(=O)C1(C)C	2241450061	MQNKWIKWLYGPJT-RXMQYKEDSA-N	199.258	-1.450	30	10	AAEE	
C[C@H](O)[C@@]12O[C@@H]1OC(CO)=CC2=O	15203139	ZXCJKDVKXCEBEI-YRKVQTBBSA-N	186.163	-1.062	30	10	AAEE	endogenous,in-man
CN(CCC#N)CC(=O)NCCO	35649645	NUPHEFJDBIKCET-UHFFFAOYSA-N	185.227	-1.060	30	10	AAEE	
O=CC1(O)CNC1	78175835	BWOYRJGXYMHTIC-UHFFFAOYSA-N	101.105	-1.480	30	10	AAEE	
O=CCNCC=O	104733372	GTTKBWOPWPYBST-UHFFFAOYSA-N	101.105	-1.026	30	10	AAEE	
C#CC[C@@H](N)C(=O)N[C@@H](C)C(N)=O	158833099	HODZMUDURFCWOI-NTSWFWBYSA-N	183.211	-1.673	30	10	AAEE	
N#Cc1nnn(O)n1	169381756	JKCUVYVROILGDC-UHFFFAOYSA-N	111.064	-1.218	30	10	AAEE	
N/C(=N/O)C(=O)NCCC(=O)O	238618310	DOKXYEUTVXNCDH-UHFFFAOYSA-N	175.144	-1.676	30	10	AAEE	
N#C[C@@H](N)CN1CCOC(=O)C1	260983370	RRTVGMQWHNRGTJ-ZCFIWIBFSA-N	169.184	-1.304	30	10	AAEE	
CCN/C(=N/C)NCC(=O)NC	306230481	AFUPGOGZYKXQQK-UHFFFAOYSA-N	172.232	-1.083	30	10	AAEE	
N#CCOC(=O)[C@H]1CNC(=O)N1	306489796	XMSKRZDUJJAVMW-SCSAIBSYSA-N	169.140	-1.265	30	10	AAEE	
CO[C@@H]1OC/C(=N\O)[C@H](O)[C@H]1O	306520039	DGDOEAUSVAYINZ-STSWXMNMSA-N	177.156	-1.459	30	10	AAEE	
CC#CCN1CC[C@](O)(C(N)=O)C1	307333385	QHOBMDRPUPIKBC-SECBINFHSA-N	182.223	-1.068	30	10	AAEE	
C[C@@H](C#N)OCCNOCC(N)=O	379364009	HFSMNNLODAZBGA-LURJTMIESA-N	187.199	-1.078	30	10	AAEE	
OC[C@H](O)[C@H](O)C[C@@H](O)C=NO	388408191	VEGRHRPZYRQDME-PBXRRBTRSA-N	179.172	-2.089	30	10	AAEE	
C#C[C@@H](C)NS(=O)(=O)C1CNC1	405157155	UCZGKGSSKRDCGG-ZCFIWIBFSA-N	188.252	-1.101	30	10	AAEE	
C#C[C@@H](CC)NC(C(N)=O)C(N)=O	695304783	FRHSQFGEPIWKQA-YFKPBYRVSA-N	183.211	-1.673	30	10	AAEE	
C#C[C@@]1(O)CCCN(C[C@@H](O)CO)C1	708114969	CPTGSVKNMLCGRC-NXEZZACHSA-N	199.250	-1.200	30	10	AAEE	
N[C@@H]1CCCN(CC#CCO)C1=O	717474725	CMUPZUMNVVEUAH-MRVPVSSYSA-N	182.223	-1.068	30	10	AAEE	
C=C[C@@H](CO)NC(=O)CNC	717479169	FFSIGNWRVXQCAP-LURJTMIESA-N	158.201	-1.131	30	10	AAEE	
N=C=C1NC#CN1C[C-]1C#CON1	885344724	LENOWSWCHOVGQT-UHFFFAOYSA-N	173.155	-1.072	30	10	AAEE	
NC(=O)C1=C(N2CC(N)C2)NC#CN1	885614837	BUGCFAIGFZKTMB-UHFFFAOYSA-N	193.210	-2.605	30	10	AAEE	
C[C@@H](NC(=O)[C-]1NC#CN1C)C(N)=O	885802743	HUUWGHDZKKFKTL-RXMQYKEDSA-N	195.202	-2.081	30	10	AAEE	
CN1C#C[C-](CN[C@H]2COC[C@H]2O)N1	885850088	ITPYYXVOAQESEC-DTWKUNHWSA-N	196.230	-1.721	30	10	AAEE	
O=C(O)C1(O)CN(C[C-]2C#CON2)C1	885890046	HBFBDSQKVHAAQJ-UHFFFAOYSA-N	197.170	-1.855	30	10	AAEE	
COCCCNC(=O)[C@H](O)C=O	1866087721	YTAAKZBXMRJKKU-ZCFIWIBFSA-N	175.184	-1.301	30	10	AAEE	
CC(C)(CO)CNC(=O)[C@@H](O)C=O	1866092736	ZFYBDVGNJPFDGL-LURJTMIESA-N	189.211	-1.319	30	10	AAEE	
C#CC[C@H](N)C(=O)N[C@@H]1CC[C@@H]1O	1878140872	HZAGBEIPQFTSBB-RNJXMRFFSA-N	182.223	-1.024	30	10	AAEE	
CCn1nnnc1C(N)=NO	1880418225	NMGKUMILRZHJSG-UHFFFAOYSA-N	156.149	-1.213	30	10	AAEE	
C#CCNC(=O)CNC[C@H](C)CO	1882884136	GQJVSEHXMYAOGA-QMMMGPOBSA-N	184.239	-1.046	30	10	AAEE	
C#C[C@]1(O)CCN(C[C@@H](O)[C@@H](C)N)C1	1884557092	XVNKNHXSKYGIFZ-BBBLOLIVSA-N	198.266	-1.236	30	10	AAEE	
O=C1CC2(CN1)CN(CC#CCO)C2	1884792951	PXHPPLJPRWDRPD-UHFFFAOYSA-N	194.234	-1.196	30	10	AAEE	
CNC(=O)[C@@H](C)NC(=O)C#C[C@H](C)N	1889817715	YJLGOLWUOTZUKZ-NKWVEPMBSA-N	197.238	-1.412	30	10	AAEE	
C#CCN1CC[C@@H](N2C[C@@H](N)C2=O)C1	1903144324	BZQXSMFCDWBUMP-RKDXNWHRSA-N	193.250	-1.137	30	10	AAEE	
C#CCCN(C)C[C@@]1(O)CNC[C@H]1O	1935270580	FEYJNNYVXSEJND-ZJUUUORDSA-N	198.266	-1.363	30	10	AAEE	
C[C@H](O)[C@@H](N)C(=O)NCC#CCO	1954258891	JZIJKUINRKFYQG-NKWVEPMBSA-N	186.211	-2.194	30	10	AAEE	
CN=C(NC)N1C[C@@H]2C[C@H]1[C@@H](O)[C@@H]2O	1955540988	MSFYBCODKKZJEF-RULNZFCNSA-N	199.254	-1.383	30	10	AAEE	
N#CC1CN(C(=O)c2nn[nH]c2N)C1	1957170230	JKGMYPPVHXVFMJ-UHFFFAOYSA-N	192.182	-1.018	30	10	AAEE	
C#CCONC(=O)[C@H]1CC[C@H](O)CN1	2241251629	KPZRQVMFGBIFLW-JGVFFNPUSA-N	198.222	-1.220	30	10	AAEE	
C#CCN(OC)C(=O)[C@@H](N)[C@H](C)O	2241789495	PNCKDLMLLFEXSE-BQBZGAKWSA-N	186.211	-1.282	30	10	AAEE	
C#CC(CO)(CO)N1C[C@@H](N)C1=O	2242272748	JHBRGVMTZVZQMW-ZCFIWIBFSA-N	184.195	-2.488	30	10	AAEE	
O=C1COC(=O)[C@@H](CS)N1	39058232	INBWTRAPSGSVLB-GSVOUGTGSA-N	161.182	-1.042	30	10	AAEE	
N#CCS(=O)(=O)CCOCCN	58255571	BCSPQUPDHMPLII-UHFFFAOYSA-N	192.240	-1.100	30	10	AAEE	
CN1C(=O)CC[C@@H](N/C(N)=N/N)C1=O	84407163	AGEUHIAGBFBAKI-SCSAIBSYSA-N	199.214	-2.088	30	10	AAEE	
N[C@H](C(=O)O)[C@@H]1C[C@@H](O)N(O)C1=O	85543729	NEHCSLSRNPOSKS-NUNKFHFFSA-N	190.155	-2.046	30	10	AAEE	
N#CCN(CC#N)C[C@@H](O)CO	167704815	WLONYSJPNSIJOX-SSDOTTSWSA-N	169.184	-1.311	30	10	AAEE	
C=CCC(C(N)=O)(C(N)=O)N(C)C	203259885	LJKZDNYCFPAYIV-UHFFFAOYSA-N	185.227	-1.167	30	10	AAEE	
CO/N=C(C(=O)OC)/C(N)=N/O	238435894	UTTHEISNLVYZJE-BAQGIRSFSA-N	175.144	-1.092	30	10	AAEE	
CON=C(C#N)C(=O)NC(N)=O	256117634	TXHNTGRBGAZDQK-UHFFFAOYSA-N	170.128	-1.293	30	10	AAEE	
NCNC(=O)CS	257925561	KGOBGTHHQNNDNC-UHFFFAOYSA-N	120.177	-1.051	30	10	AAEE	
CS(=O)(=O)OC[C@@H]1COCCN1	306177258	XDGUUVDLQBJJPX-LURJTMIESA-N	195.240	-1.049	30	10	AAEE	
O=C(O)CC(=O)N=C1NCCN1	306846728	IVOURGCCLUMNRX-UHFFFAOYSA-N	171.156	-1.464	30	10	AAEE	
C#CCN1C[C@H]2C(=O)NC(=O)[C@@H]2C1	307284783	NNXKFKMKUVYMMA-RNFRBKRXSA-N	178.191	-1.176	30	10	AAEE	
C/N=C(\NC)N[C@H]1CN(C)NC1=O	307366586	NMNGSSSOAGEADH-YFKPBYRVSA-N	185.231	-1.874	30	10	AAEE	
CC(=NO)[C@@H]1OC(=O)[C@@H](O)[C@H]1O	308098713	FMSJCPFRHSYBJM-WISUUJSJSA-N	175.140	-1.516	30	10	AAEE	
C[C@@H](O)CNN=Cc1nnn(C)n1	382341313	ZVEDFBZWHCJMIG-RXMQYKEDSA-N	184.203	-1.486	30	10	AAEE	
C#CCON[C@@H](C)C(=O)NC(N)=O	388921493	RSFATNLGCDEZJF-YFKPBYRVSA-N	185.183	-1.276	30	10	AAEE	
C[C]1C#CC(C2=C=C(N)NN2)=NN1	642855278	PFZGGLVKSUUXOD-UHFFFAOYSA-N	174.187	-1.108	30	10	AAEE	
CN1CCNC[C@@H]1C(=O)NCCC#N	686929491	XUWPTVPRRDAOKP-MRVPVSSYSA-N	196.254	-1.080	30	10	AAEE	
CN1CCN(C[C@H]2CO2)[C@H](CO)C1	699500087	NBAXTDUOCSDHFZ-IUCAKERBSA-N	186.255	-1.007	30	10	AAEE	
C#CC[C@@H](CO)NC(=O)C#CCN	717533570	WEHXYWIXINKGBW-QMMMGPOBSA-N	180.207	-1.551	30	10	AAEE	
C#C[C@H](CO)NC1CNC1	718200399	AROCZFCUIGCXPV-ZCFIWIBFSA-N	140.186	-1.458	30	10	AAEE	
C#C[C@H](CO)N[C@H]1CNOC1	718201574	MQVWBDQBJISOAA-RQJHMYQMSA-N	156.185	-1.527	30	10	AAEE	
NC(=O)[C@H]1CCN1CC=O	757139191	AHGXYCBFZIRXMI-RXMQYKEDSA-N	142.158	-1.255	30	10	AAEE	
CN1C#CN[C-]1CCN1NN=C=C1N	885594391	WMCOPVIMIZPZNX-UHFFFAOYSA-N	191.218	-1.476	30	10	AAEE	
C#C[C@@H](N)COCCO	1879951084	ITEMZEBSQOGHFO-ZCFIWIBFSA-N	129.159	-1.044	30	10	AAEE	
CN=C(NN)NC[C@H]1CNC(=O)O1	1882697946	AGLRKBAMMFGMRJ-BYPYZUCNSA-N	187.203	-1.867	30	10	AAEE	
C#CCOCCNC(=O)CNOC	1882958016	BLURYNZVNIVNCJ-UHFFFAOYSA-N	186.211	-1.097	30	10	AAEE	
C[C@H](C#N)N1CC2(C1)OC[C@H](O)[C@H]2O	1886166859	OVJQVGBDCMULQX-GJMOJQLCSA-N	198.222	-1.295	30	10	AAEE	
CCC#CC(=O)NC(CN)CN	1890856034	FCIYDMVFOHSHFO-UHFFFAOYSA-N	169.228	-1.198	30	10	AAEE	
C#CCN(C)[C@@]1(C(=O)O)COC[C@@H]1N	1892989774	OSCMRWPZJYVHHV-CBAPKCEASA-N	198.222	-1.268	30	10	AAEE	
C#CC(=O)NC1(CO)CNC1	1918418906	QUKYTZADDJALAZ-UHFFFAOYSA-N	154.169	-1.930	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H]1NC[C@@H]2C[C@@H]21	1932702551	JDAPXQSHZSSECF-UYXSQOIJSA-N	194.234	-1.295	30	10	AAEE	
C[C@H](C#N)CNC(=O)[C@@H](N)[C@@H](C)O	1954249399	AZJVRROPDWCMRN-QYNIQEEDSA-N	185.227	-1.030	30	10	AAEE	
C[C@@H](O)[C@@H](N)C(=O)N(O)CC(=O)O	1954257583	QJSFVGODCABRAI-NQXXGFSBSA-N	192.171	-2.003	30	10	AAEE	
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N#CCONC(=O)[C@H]1COCC[C@@H]1N	1884818766	QZESNGXYVKLFDR-BQBZGAKWSA-N	199.210	-1.078	30	10	AAEE	
C#CC1(OC[C@@H](O)CN(C)C)CNC1	1884833605	WXCAZRHEDBLYCE-VIFPVBQESA-N	198.266	-1.099	30	10	AAEE	
C[C@H](N)C#CC(=O)NCCC(N)=O	1889800774	ZYSUXIJOSLOEOC-LURJTMIESA-N	183.211	-1.671	30	10	AAEE	
O=C(NO)[C@H]1CNC[C@@H](O)C1	1923807991	MPLLTEOWRMALQA-UHNVWZDZSA-N	160.173	-1.538	30	10	AAEE	
OCC#CCN1CC[C@H](O)[C@@H](CO)C1	1934385530	OLQUAFDBDTYVST-ZJUUUORDSA-N	199.250	-1.343	30	10	AAEE	
CN1CCOC[C@H]1CNCC#CCO	1934401631	SEQDWLDMPQLCHC-SNVBAGLBSA-N	198.266	-1.098	30	10	AAEE	
N#CC1CN(C2=NC[C@@H](O)CN2)C1	1954792509	IDEFDSLYCBCPJD-UHFFFAOYSA-N	180.211	-1.238	30	10	AAEE	
C#C[C@@H](OCCN)c1nnnn1C	2242354330	HHVVLJHSGWHPOI-ZCFIWIBFSA-N	181.199	-1.140	30	10	AAEE	
C=C[C@H](N)[C@H](O)CO	38220131	QSZZICSHSSHTNY-CRCLSJGQSA-N	117.148	-1.147	30	10	AAEE	
Cn1nccc1CN/C(N)=N/N	82955907	MFBXRJIFQYDSQA-UHFFFAOYSA-N	168.204	-1.302	30	10	AAEE	
N#C[C@H](CC(N)=O)N1CCNCC1	85623322	IOXMWWJLJAPBOX-ZETCQYMHSA-N	182.227	-1.341	30	10	AAEE	
CC#CC(=O)N1C[C@H](O)[C@H](O)C1	232602031	RCQMXTQDVYNLPR-KNVOCYPGSA-N	169.180	-1.426	30	10	AAEE	
C#C[C@@H](NN)[C@H]1CN2CCCN1CC2	306773016	TXOKOJSRKVGWAP-NXEZZACHSA-N	194.282	-1.159	30	10	AAEE	
C[N+]1(C)C[C@H](O)[C@@H](O)[C@H]1C(=O)O	307608591	CXQIPUXIGFSCAV-HCWXCVPCSA-O	176.192	-1.749	30	10	AAEE	
N#CCOC(=O)CNC(N)=O	307693320	TZQJEMLMGYSVSB-UHFFFAOYSA-N	157.129	-1.279	30	10	AAEE	
C=C[C@@H](O)C(=O)OCC(=O)NOC	308295913	UZNLHJWUPVLRIT-RXMQYKEDSA-N	189.167	-1.246	30	10	AAEE	
C[C@H]1COC[C@H]1N=C1NC(=O)C(=O)N1	699846530	IVMQHZOVJZXSRO-CRCLSJGQSA-N	197.194	-1.377	30	10	AAEE	
C#C[C@@H](CO)NC[C@H](N)C(=O)O	718165682	QXFLAVKZXUSHEA-WDSKDSINSA-N	172.184	-2.018	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H](N)CN(C)C	718211460	RQUDPGXZARQFKF-HTQZYQBOSA-N	199.254	-2.014	30	10	AAEE	
C#CCNC1(C(=O)O)CNC1	725341943	COBHGLXKYKGLCD-UHFFFAOYSA-N	154.169	-1.364	30	10	AAEE	
C#CCONC(=O)[C@@H]1CC(=O)N1	855605912	BSZMYLMSAUWCFD-YFKPBYRVSA-N	168.152	-1.444	30	10	AAEE	
C[C@@H](N)CC(=O)C1=C=[N+](C)NN1	885299065	OBASAMVIMBGDNY-RXMQYKEDSA-N	169.208	-1.489	30	10	AAEE	
N=C=C1NC#CN[C-]1n1c#cc(N)n1	885493237	HAPMTEPSXKXGOT-UHFFFAOYSA-N	185.170	-1.353	30	10	AAEE	
CC1(O)CN(C2=C(CO)NC#CN2)C1	885758756	BYCFQOUIKTVMLR-UHFFFAOYSA-N	195.222	-1.674	30	10	AAEE	
N#CCS(=O)(=O)NCC1(O)CC1	1192933099	DXNOHUOWOSIKIE-UHFFFAOYSA-N	190.224	-1.046	30	10	AAEE	
C=C(CO)C(=O)N(C)CC(N)=O	1540981866	ZDIAJCCJXXFIEJ-UHFFFAOYSA-N	172.184	-1.521	30	10	AAEE	
N#C[C@H](CO)NC(=O)Cc1ncc[nH]1	1624091542	UWLLLPGYTWMNFO-ZCFIWIBFSA-N	194.194	-1.047	30	10	AAEE	
C#CCNC(=O)[C@@H](O)[C@H](C)N	1880156500	GTQJTOGWGAVANH-WDSKDSINSA-N	156.185	-1.556	30	10	AAEE	
C[C@H](N)[C@H](O)C(=O)NCC#N	1880156735	JOWNIANWFBNORN-WHFBIAKZSA-N	157.173	-1.666	30	10	AAEE	
CC#CCNC(=O)[C@H](CN)CO	1881069559	PLRPEBHKDUPFJN-SSDOTTSWSA-N	170.212	-1.307	30	10	AAEE	
C#CCNC(=O)CN[C@@H](C)CO	1881082815	OPCHFAHENASGIL-ZETCQYMHSA-N	170.212	-1.294	30	10	AAEE	
C#CCN1CC2(C1)OC[C@@H](O)[C@H]2O	1882573754	HBIRAGKDXFGWSR-HTQZYQBOSA-N	183.207	-1.574	30	10	AAEE	
CCC#CC(=O)N[C@H]1CNC[C@H]1O	1890829203	IXOPYBXUFALHBI-JGVFFNPUSA-N	182.223	-1.151	30	10	AAEE	
N#CC[C@@H](O)CN1CCNC(=O)C1=O	1891862679	CKSWXNJZZFVYQV-ZCFIWIBFSA-N	197.194	-1.781	30	10	AAEE	
C#CCOC(=O)[C@]1(O)CCNC[C@@H]1O	1893841972	NINNYBVQYYSQCS-CBAPKCEASA-N	199.206	-1.752	30	10	AAEE	
C#CC1(O)CN([C@H]2COC[C@H]2O)C1	1917107017	GOARFDRABLPQPT-JGVFFNPUSA-N	183.207	-1.574	30	10	AAEE	
C#CC1(O)CN(C(=O)CNC2CC2)C1	1917125673	ZMKMOIWDUMTQKZ-UHFFFAOYSA-N	194.234	-1.055	30	10	AAEE	
C#C[C@@H](CO)NC(=O)Cn1cnnc1	1928685417	PSFCFZDEGSOFON-ZETCQYMHSA-N	194.194	-1.612	30	10	AAEE	
N#C[C@@H]1CN([C@H]2COC[C@@H]2N)CCO1	1930140929	JQIBFODVDURUPY-VGMNWLOBSA-N	197.238	-1.063	30	10	AAEE	
CC(C)(C#N)CNC(=O)[C@@H](N)CO	1931759229	QNJMBNZXAQUXCE-LURJTMIESA-N	185.227	-1.028	30	10	AAEE	
N#CCN1CCNC[C@H]1CO	1931904892	BYVXXLZKJDWZML-ZETCQYMHSA-N	155.201	-1.224	30	10	AAEE	
C[C@H]1COC[C@H](C(=O)NO)N1	1953222154	ZXSIOGRJCSZWOE-CRCLSJGQSA-N	160.173	-1.131	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H]1C[C@H]1N	1953437983	HGNALILIYLICBU-FSDSQADBSA-N	168.196	-1.556	30	10	AAEE	
NC(=O)[C@H]1CCCN1CC#CCO	1953982266	ONFINFYNFKROGS-MRVPVSSYSA-N	182.223	-1.068	30	10	AAEE	
N#CCNC(=O)C(=O)N[C@@H]1C[C@@H]1N	1954223321	LHHYOTRLJGITAI-CRCLSJGQSA-N	182.183	-2.158	30	10	AAEE	
C#CC[C@H](O)CN1CC(=O)NC1=O	1954267968	JGYKFGGJMCZJFL-LURJTMIESA-N	182.179	-1.078	30	10	AAEE	
C[C@@H](ON)C(=O)N(O)CCC(=O)O	1954718655	ARTCHEGWTOYALX-SCSAIBSYSA-N	192.171	-1.042	30	10	AAEE	
C#CCNC(=O)CNC(=O)C(C)(C)O	1962768843	PLOMZGVSFQZVEY-UHFFFAOYSA-N	198.222	-1.377	30	10	AAEE	
COCC#CC1(O)CS(=O)(=O)C1	2209049634	NJCWQZDXVYIUGI-UHFFFAOYSA-N	190.220	-1.204	30	10	AAEE	
C#C[C@@H](C)OC(=O)[C@@H]1CNC(=O)[C@H]1N	2209805344	JKIFOMPTNUSNMM-QYNIQEEDSA-N	196.206	-1.375	30	10	AAEE	
C[C@@H](CC/C(N)=N\N)/C(N)=N/N	16082799	FUJUHLVGVPGMHF-BYPYZUCNSA-N	172.236	-1.136	30	10	AAEE	
NC(N)=NC(=O)[C@@H]1CCCO1	33754811	VCJMHPJMEHOBCT-BYPYZUCNSA-N	157.173	-1.035	30	10	AAEE	
C=C[C@](O)(CN)C(=O)O	75523992	IUSWOQONEBHIRW-YFKPBYRVSA-N	131.131	-1.053	30	10	AAEE	
C#CCNC(=O)[C@H]1COC[C@@H]1NC	85379653	XCOMKDRPAKDFQJ-YUMQZZPRSA-N	182.223	-1.030	30	10	AAEE	
C[C@H](CN1CCNC[C@@H]1C#N)C(N)=O	85805093	JMIMQEQBHBJZCP-SFYZADRCSA-N	196.254	-1.095	30	10	AAEE	
CN1C(=O)[C@H](C#N)C(=O)C=C1NN	104535857	JHKZXGAGOALTQA-SCSAIBSYSA-N	180.167	-1.528	30	10	AAEE	
C#CC[C@H](N)C(=O)NCC(=O)O	128459202	QAIWQOGNNKCKPR-YFKPBYRVSA-N	170.168	-1.462	30	10	AAEE	
C=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	196869986	UMUQPWGRCGSHKW-BNHYGAARSA-N	178.184	-2.392	30	10	AAEE	
COC(=O)C1=CC(=O)[C@@H](O)[C@@H](O)C1	218522806	UAWSGRLPWCNZCX-NKWVEPMBSA-N	186.163	-1.220	30	10	AAEE	
C#CCCN1CC(=O)NC[C@H]1C(=O)O	230924626	YYERALBEVYUUBK-ZETCQYMHSA-N	196.206	-1.105	30	10	AAEE	
COC[C@H](OC=O)[C@H](C=O)OC=O	238381997	XSQHJWOORLGFSS-BQBZGAKWSA-N	190.151	-1.085	30	10	AAEE	
O=C(O)/C(O)=C(\O)C(=O)[C@H](O)CO	238703584	LQMHLDPWYHLSNB-XGWSZCCYSA-N	192.123	-1.679	30	10	AAEE	
O=C[C@H](O)[C@H]1OC(=S)N=C[C@@H]1O	238722633	FYYXEBJXFJLDMH-YUPRTTJUSA-N	189.192	-1.338	30	10	AAEE	
C=C[C@@H](NC[C@@H](O)CO)C(=O)OC	301051002	TUNMUGCVSIKVLJ-RNFRBKRXSA-N	189.211	-1.343	30	10	AAEE	
C#CCONC(=O)[C@@H]1CNC(=O)N1	306352701	ZUTIYDDULHSDGE-YFKPBYRVSA-N	183.167	-1.651	30	10	AAEE	
NC(=O)NCCNC(=O)CCC=O	379353431	FIGXHCILENMLDV-UHFFFAOYSA-N	187.199	-1.250	30	10	AAEE	
O=C(/C=C\[C@H](O)CO)C(O)O	383822574	LKXBWBOPDHWWJP-XDSMRRFISA-N	162.141	-2.224	30	10	AAEE	
C=C[C@@H](O)C(=O)O[C@@H]1CCNC1=O	388251233	WSFDNGKLUQZFEZ-PHDIDXHHSA-N	185.179	-1.035	30	10	AAEE	
C[C@@H](NC(=O)CO)[C-]1C#CON1	642853979	YWORIFGEFADIFQ-RXMQYKEDSA-N	169.160	-1.489	30	10	AAEE	
CNS(=O)(=O)N(C)CC=O	714682433	SAOQQUZYTRLTPN-UHFFFAOYSA-N	166.202	-1.419	30	10	AAEE	
C#CC[C@H](CO)N1C(=O)COCC1=O	717731900	AXCBOINIWHGMDI-SSDOTTSWSA-N	197.190	-1.244	30	10	AAEE	
C#C[C@@H](CO)N[C@H]1CC(=O)NC1=O	718163010	DEMYTLAIDMRHQR-WDSKDSINSA-N	182.179	-2.015	30	10	AAEE	
CN(C[C]1NC#CN1)[C@H]1CCNC1	885199757	WSNCQEHHSAGVAR-QMMMGPOBSA-N	179.247	-1.119	30	10	AAEE	
O=C(N[C@H]1C[C@@H](CO)C1)[C]1C#CNN1	885212908	XXMGEACUPODXDB-KNVOCYPGSA-N	194.214	-1.526	30	10	AAEE	
OC[C@@H]1CN(C[C]2NC#CN2)CCO1	885217023	ISXKIIJRPVUKDM-QMMMGPOBSA-N	196.230	-1.720	30	10	AAEE	
C[N+]1=C=C([C@]2(C)CO2)NN1	885228381	KIQZXIMLFCKZIC-LURJTMIESA-N	140.166	-1.006	30	10	AAEE	
CN1C#CN[C-]1CN1C[C@@H](N)CC1=O	885687586	QDPRYEBCOJWXKS-ZETCQYMHSA-N	193.230	-1.511	30	10	AAEE	
CNCC1=C=[N+]([C@@H]2CCNC2=O)NN1	885768211	OCWBMSRASHVRJW-SSDOTTSWSA-O	196.234	-2.317	30	10	AAEE	
CN1C#CN[C-]1N1C[C@@H](CO)[C@@H](O)C1	885850392	QHTJUOHBUMECMS-YUMQZZPRSA-N	196.230	-1.828	30	10	AAEE	
O=C(NCC#CCO)c1n[nH]c(O)n1	1558980120	CQUWDTHVVAUVTP-UHFFFAOYSA-N	196.166	-1.764	30	10	AAEE	
C=C[C@H](C)NC(=O)[C@H](O)CN	1880160622	LHCVXIGXZVYIFX-NTSWFWBYSA-N	158.201	-1.003	30	10	AAEE	
C[C@H](N)[C@@H](O)C(=O)NCCC#N	1880596077	ROOHPNBAINZSIT-NTSWFWBYSA-N	171.200	-1.276	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@@H]1C[C@H]1CO	1880959410	XVAWSPFRIHVGAU-LYFYHCNISA-N	170.212	-1.003	30	10	AAEE	
C=C[C@H](N)C(=O)NCc1nc[nH]n1	1882537101	SQJFXAFHZLZKOK-YFKPBYRVSA-N	181.199	-1.066	30	10	AAEE	
N#C[C@]1(C[C@@H](O)CO)COCC1=O	1882759807	BNBNWEDGWZEGMO-HTRCEHHLSA-N	185.179	-1.161	30	10	AAEE	
N#CC1CN(C(=O)C2(N)CC(O)C2)C1	1890287823	SQDCFFRLAHOQPV-UHFFFAOYSA-N	195.222	-1.179	30	10	AAEE	
O=C(NCCC#CCO)[C@H]1CCN1	1892492743	IVMOBEUGJCEYFW-MRVPVSSYSA-N	182.223	-1.150	30	10	AAEE	
C[C@]1([C@@H](C#N)NCCO)COCCN1	1900319872	TVWMNDHDPTYMPG-RKDXNWHRSA-N	199.254	-1.161	30	10	AAEE	
N#CCCN=C1NC[C@H](CO)N1	1923830416	BDKVMUOQWVZTMT-ZCFIWIBFSA-N	168.200	-1.190	30	10	AAEE	
C#C[C@H](CCn1cnnn1)NN	1928829790	VKRUTOYMLQKXFW-ZCFIWIBFSA-N	166.188	-1.472	30	10	AAEE	
C=C(C(=O)O)[C@@H](N)CS(C)(=O)=O	1951961583	QBGBGYZTFJVSQK-YFKPBYRVSA-N	193.224	-1.001	30	10	AAEE	
O=C(NO)[C@H]1OCC[C@H]1C(=O)O	1953471502	MLQLXBUJNBKUOO-DMTCNVIQSA-N	175.140	-1.019	30	10	AAEE	
C[C@@H](O)[C@@H](N)C(=O)NCCC#N	1953764259	CJOJPIGQPYLRDF-PHDIDXHHSA-N	171.200	-1.276	30	10	AAEE	
C#C[C@]1(O)CCN(C(=O)[C@@H]2C[C@H]2N)C1	1955101796	HJWIGCPDGCUSME-MRTMQBJTSA-N	194.234	-1.070	30	10	AAEE	
C#CCN(OC)C(=O)[C@@H](N)CO	2241797605	OVVPOHIPVWPHME-LURJTMIESA-N	172.184	-1.671	30	10	AAEE	
C#CCN(OC)C(=O)C[C@H](O)CN	2241801418	FHSQAYAAFGMHMY-ZETCQYMHSA-N	186.211	-1.281	30	10	AAEE	
O=C[C@H](O)[C@H]1OC[C@@H](O)[C@H]1O	30725983	WZYRMLAWNVOIEX-SLPGGIOYSA-N	162.141	-2.333	30	10	AAEE	in-vitro
CNC(=O)C(=O)NCC#N	37242522	GYTCEUIDJTUPLB-UHFFFAOYSA-N	141.130	-1.628	30	10	AAEE	
O=C1CN(C(=O)CS)CC(=O)N1	85086665	ATJWMNGIGSAWQV-UHFFFAOYSA-N	188.208	-1.599	30	10	AAEE	
CN/C(=N\[N+](=O)[O-])NN	104547080	YGMDYWLVXGCICY-UHFFFAOYSA-N	133.111	-1.783	30	10	AAEE	
NC(=O)N=C1NCCN1	104658722	RSWXSBGLJUAXKD-UHFFFAOYSA-N	128.135	-1.386	30	10	AAEE	
C=C(CC(N)=O)C(=O)N(CO)CO	143486340	VBWQGCJJSXQGHF-UHFFFAOYSA-N	188.183	-1.854	30	10	AAEE	
NN/C(N)=N/Cc1cnccn1	144988700	MDNVVVUHUCMZCK-UHFFFAOYSA-N	166.188	-1.245	30	10	AAEE	
CN(C)C(=O)[C@H](C#N)NC=O	205495315	AJAADTQLPLMGNV-YFKPBYRVSA-N	155.157	-1.287	30	10	AAEE	
C[C@@H](C#N)NCCOCC(N)=O	230077965	YYIVBQIUFCMYMZ-LURJTMIESA-N	171.200	-1.010	30	10	AAEE	
CN1CC[S@](=O)C[C@H]1[C@@H](N)C#N	260706984	KEFFXILAVVQKEW-WSFZALMZSA-N	187.268	-1.100	30	10	AAEE	
N#C[C@@H]1NCCN2CC[S@](=O)C[C@H]12	260853264	WHOZQCCMIHBRCR-DAROEXNTSA-N	199.279	-1.085	30	10	AAEE	
N#C[C@@H]1CNC([C@H]2CNCCO2)=N1	261312473	XYKVCNPDRWLEFN-RNFRBKRXSA-N	180.211	-1.131	30	10	AAEE	
S[C@H]1CNN[C@H]2NCCCN12	307590265	BWUPNHASFMDFOP-NTSWFWBYSA-N	174.273	-1.071	30	10	AAEE	
CON=C[C@@H](O)CO	307791478	TZOTURNLXUYTEM-SCSAIBSYSA-N	119.120	-1.028	30	10	AAEE	
C#CCN(C)CCNC[C@H](N)C(=O)O	382194082	ICBAKRUXROMYQM-QMMMGPOBSA-N	199.254	-1.447	30	10	AAEE	
C#CC(=O)NC[C@@H]1CNC[C@@H]1O	575469393	QFQPHEKDBNKXPK-BQBZGAKWSA-N	168.196	-1.684	30	10	AAEE	
C#CCNC(=O)c1nnn(C)n1	575519656	QLDWUIPNQHIWDG-UHFFFAOYSA-N	165.156	-1.427	30	10	AAEE	
Cn1cc(C(=O)NO)n(C)c1=O	606251454	DPMTYIQARDNXCW-UHFFFAOYSA-N	171.156	-1.157	30	10	AAEE	
C=C[C@H](O)C(=O)N1CC(C)(C(N)=O)C1	616453301	BTHFNGXZQHRXBQ-LURJTMIESA-N	198.222	-1.133	30	10	AAEE	
C#CC[C@H](O)CN[C@@H]1COC[C@H]1O	717868025	OQCIHSNAVPSPRI-DJLDLDEBSA-N	185.223	-1.280	30	10	AAEE	
COC1=S=C=C(C(=O)C(=O)O)N1	885503698	OSODCMSLOFOJHX-UHFFFAOYSA-N	187.176	-1.005	30	10	AAEE	
O=C(O)C#CCN1CNNC1=O	953105414	VSKDAEKGPDWVME-UHFFFAOYSA-N	169.140	-1.438	30	10	AAEE	
N#Cc1cc(=NS(N)(=O)=O)cc[nH]1	1260075167	ZJIXCSZLLNADIM-UHFFFAOYSA-N	198.207	-1.009	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@@H]2CC[C@H]2N)C1	1878055857	NTONIEICYSIWFU-HTQZYQBOSA-N	194.234	-1.070	30	10	AAEE	
COC(=O)[C@@H](O)COCC#CCN	1881941780	NHYYPFMLONFICY-ZETCQYMHSA-N	187.195	-1.501	30	10	AAEE	
N#CCCNC(=O)C1(O)CC(N)C1	1882594953	XADJKZFATDHGRH-UHFFFAOYSA-N	183.211	-1.132	30	10	AAEE	
N#CC[C@H](O)COCCNCCN	1884117319	GLYQWIVZLRIRQF-QMMMGPOBSA-N	187.243	-1.174	30	10	AAEE	
N#CC[C@@H](O)CN1CC(O)(CN)C1	1884121077	FORDTIZYPKQXNB-SSDOTTSWSA-N	185.227	-1.734	30	10	AAEE	
CC#CC(=O)N1C[C@H](O)CC12CNC2	1886862493	LGIAOJSIVZUHEV-MRVPVSSYSA-N	194.234	-1.055	30	10	AAEE	
CN1CC(=O)NC1=NC(=O)CO	1923857336	DLBNEGWSLNEQHH-UHFFFAOYSA-N	171.156	-2.077	30	10	AAEE	
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C=CCNC(=O)C1(CO)CNC1	1953688776	QEGIYEFYDPOYIO-UHFFFAOYSA-N	170.212	-1.130	30	10	AAEE	
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N#CC1(C(=O)NC2(CO)CNC2)CC1	1957288836	ZXYCMZGSXLAGQY-UHFFFAOYSA-N	195.222	-1.259	30	10	AAEE	
C#CCNC(=O)CNCCNC	2242008252	OZULJVPNPSZLFU-UHFFFAOYSA-N	169.228	-1.455	30	10	AAEE	
C#CC(CO)(CO)NC(=O)C#CC	2242274438	FIZSRRLFZWOMIX-UHFFFAOYSA-N	181.191	-1.518	30	10	AAEE	
C=CCn1cc(C(N)(CO)CO)nn1	2242277376	OLAUYFXKWHDNTE-UHFFFAOYSA-N	198.226	-1.397	30	10	AAEE	
C[C@H](N)C#CC(=O)NCC#N	2297009578	HNRIIJPJFLUALP-LURJTMIESA-N	151.169	-1.023	30	10	AAEE	
CN(C)/N=C(N)/C(N)=N/N(C)C	38312350	ASJUNXPAUZJNPE-UHFFFAOYSA-N	172.236	-1.346	30	10	AAEE	
O=CC[C@H](O)C[C@H](O)CO	111441001	HNPRLDIJKHZNSL-WDSKDSINSA-N	148.158	-1.320	30	10	AAEE	
C#CC(=O)NC[C@@H]1CN2C(=O)C[C@H]2O1	138523750	GKMIKCVMIGDLKE-HZGVNTEJSA-N	194.190	-1.307	30	10	AAEE	
N[C@](O)([C@H](O)C=O)[C@@H](O)[C@H](O)CO	138659648	XURYRTPVCGEHNI-ZXXMMSQZSA-N	195.171	-4.092	30	10	AAEE	
O=C[C@@H](O)[C@H](O)[C@H](O)COCl	142743863	HKIHDJAOBALZEE-WDCZJNDASA-N	184.575	-1.562	30	10	AAEE	
CCCCN/C(=N\N)NCC(N)=O	164849898	WCRDQRLJNHYWBT-UHFFFAOYSA-N	187.247	-1.319	30	10	AAEE	
C[C@H]1C[C@@H]1/N=C(\N)N=C(N)N	204593680	BYPNQNDLUXPUBY-IMJSIDKUSA-N	155.205	-1.017	30	10	AAEE	
CC(=O)/C(=N\OCC(N)=O)C(N)=O	206863821	WPNAFLVAOCTDFX-WEVVVXLNSA-N	187.155	-2.081	30	10	AAEE	
C#CCC(=O)N1CCNC(=O)C1	236415449	IBQRORHPMCBORE-UHFFFAOYSA-N	166.180	-1.032	30	10	AAEE	
C[C@](C#N)(CO)NN[C@@](C)(C#N)CO	238480844	DZQHXNRPPPKNIH-YUMQZZPRSA-N	198.226	-1.370	30	10	AAEE	
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N#C[C@@H]1CNC(=O)[C@H](N)C1	260997083	RQVYAVYTCOONOY-RFZPGFLSSA-N	139.158	-1.027	30	10	AAEE	
C[C@@H]1C(=O)N(C)CCN1C[C@@H](N)C#N	261077891	QYPPIDMLLNELHQ-SFYZADRCSA-N	196.254	-1.000	30	10	AAEE	
OC[C@@H]1O[C@H](O)/C(=N\O)[C@H](O)[C@@H]1O	306302340	AAWVLDHDEPWXJU-UULQFJSCSA-N	193.155	-2.752	30	10	AAEE	
CNC1=NC(=O)/C(=N\O)C(N)=N1	306865561	MFRSSUYZOXOZON-SGAXSIHGSA-N	169.144	-1.711	30	10	AAEE	
C=CCCN(C)NC[C@@H](O)C(N)=O	697182202	AGQOZTRTPRLEQN-SSDOTTSWSA-N	187.243	-1.155	30	10	AAEE	
Cn1cnnc1C#C[C@@]1(O)CCNC1	708167505	JHRQUWPFPXMPDP-SECBINFHSA-N	192.222	-1.109	30	10	AAEE	
CC#CC(=O)NC[C@H](O)[C@H](C)O	717365147	LPCZQLWUNATYMX-BQBZGAKWSA-N	171.196	-1.132	30	10	AAEE	
NC/C=C\C(=O)NCC#CC(=O)O	717472427	PIWDCILWGCNHLY-IWQZZHSRSA-N	182.179	-1.295	30	10	AAEE	
C#CC[C@@H](CO)NCC(N)=O	717740858	SRZDABIVQPPDQT-LURJTMIESA-N	156.185	-1.555	30	10	AAEE	
C#C[C@@H](CO)NC(=O)C[C@H](C)N	718141053	FLPOPBHHMUTSET-BQBZGAKWSA-N	170.212	-1.166	30	10	AAEE	
C[C@@H]1C[C@@H]1/N=C1/C#C[C-](C(N)=O)NN1	885594007	VIRBIFCBXTVQOF-VDTYLAMSSA-N	191.214	-1.078	30	10	AAEE	
C[C@@H](N)C1=N/C(=C2\NC#CN2C)NO1	885615424	QPGREIPDRVMCKA-MPLXJBJVSA-N	193.210	-1.153	30	10	AAEE	
C[C-]1C#CC(CN)=C(N2CC(O)C2)N1	885624058	VDFGMTJYBKRDHP-UHFFFAOYSA-N	192.242	-1.008	30	10	AAEE	
CN1C#CN/C(=N/CC2CNC2)[C-]1O	885687433	HQORUYVBNZUGOW-UHFFFAOYSA-N	193.230	-1.080	30	10	AAEE	
CC(=O)C1=C=[N+](C2CCNCC2)NN1	885688637	GXRMXICLIHXEQB-UHFFFAOYSA-N	195.246	-1.084	30	10	AAEE	
C=CC1(N=c2nnn(C)[nH]2)CNC1	1883432983	HHYALMPEDSPJAF-UHFFFAOYSA-N	180.215	-1.428	30	10	AAEE	
Cn1cc(C(=O)NCC#CCN)nn1	1884812339	JEOHIKCFYIZXBO-UHFFFAOYSA-N	193.210	-1.493	30	10	AAEE	
CNCC(=O)N[C@H](C)C#CC(=O)O	1889750822	SMORTASEKBVXIZ-ZCFIWIBFSA-N	184.195	-1.202	30	10	AAEE	
Cn1[nH]nnc1=NCCC#CCN	1892463295	FPSMYVRXRJLUQQ-UHFFFAOYSA-N	180.215	-1.604	30	10	AAEE	
CCN=C(NN)NC[C@H]1CCNC1=O	1892876700	NLKHTTQPSKUSAH-ZCFIWIBFSA-N	199.258	-1.449	30	10	AAEE	
N#CCONC[C@@H](O)CC(=O)O	1930362825	ANFGDEGBWSGDHK-YFKPBYRVSA-N	174.156	-1.133	30	10	AAEE	
C#CCONC(=O)[C@@H]1CCNO1	1932845372	QJMDWWQMYZSNND-LURJTMIESA-N	170.168	-1.039	30	10	AAEE	
C[C@@]1(CO)CCN1C(=O)C#CCN	1932967341	MANBNVHINRIESK-VIFPVBQESA-N	182.223	-1.068	30	10	AAEE	
CC#CCN(C)C[C@]1(O)CNC[C@H]1O	1935272308	QTZUWYRZICXYJW-NXEZZACHSA-N	198.266	-1.363	30	10	AAEE	
N#CC1CN(C[C@H](O)CN)C1	1953291719	ISIHROPMADYINY-SSDOTTSWSA-N	155.201	-1.239	30	10	AAEE	
C[C@@H](O)[C@H](N)C(=O)NOCC#N	1953764593	KYYUUVQTNCTNNM-UHNVWZDZSA-N	173.172	-1.734	30	10	AAEE	
C[C@@H]1C(=O)NC(=O)CN1C[C@H]1CO1	1954824349	WYSBMLRVISHBQT-RITPCOANSA-N	184.195	-1.268	30	10	AAEE	
NCC#CC(=O)N1CC=C[C@@H](O)C1	1954835337	QCXMSRZIHHPYHH-MRVPVSSYSA-N	180.207	-1.292	30	10	AAEE	
C[C@](O)(CO)Cn1nnc(C#N)c1N	1956551915	KIARIFVTVMVMNQ-SSDOTTSWSA-N	197.198	-1.525	30	10	AAEE	
C#CC(=O)N1CC[C@@H](O)[C@H](O)CC1	2241596205	VGCDWIYCSPBCSP-HTQZYQBOSA-N	183.207	-1.036	30	10	AAEE	
C=C(CN)CN1CC[C@@H]1[C@@H](O)CO	2241811248	NHXYLGZFKASKIY-BDAKNGLRSA-N	186.255	-1.071	30	10	AAEE	
C=C[C@@H]1O[C@@](O)(CO)[C@H](O)[C@@H]1O	39074567	SVOPPRKJSYQMDQ-WNJXEPBRSA-N	176.168	-2.026	30	10	AAEE	
CN/C(=N/N)N[C@@H](C)C[S@](C)=O	164774177	YTXXNTAMKPWKNL-IXIIUGLYSA-N	192.288	-1.208	30	10	AAEE	
O=CCO[C@@H](C=O)CO	238710101	HATUQJXYFABJDZ-YFKPBYRVSA-N	132.115	-1.238	30	10	AAEE	
N#CCn1cc([C@H](O)CN)nn1	259780520	MPOGKYPUGVVKNR-ZCFIWIBFSA-N	167.172	-1.206	30	10	AAEE	
C#CCOC(=O)[C@H]1CNC(=O)N1	307402850	IOKXYLSHHLHUIO-RXMQYKEDSA-N	168.152	-1.156	30	10	AAEE	
OC[C@@H](O)[C@@H](O)CC=NO	307784673	AIDWGPHOVBTWBY-CRCLSJGQSA-N	149.146	-1.449	30	10	AAEE	
CCOC[C@@](C#N)(CN)NCCO	708727173	VCOMLFWMXSRBNI-QMMMGPOBSA-N	187.243	-1.174	30	10	AAEE	
C#C[C@H](CO)NC(=O)C1(CN)CC1	718141535	MLGCVFHSVARNKY-SSDOTTSWSA-N	182.223	-1.164	30	10	AAEE	
O=C([C-]1C#CON1)N1CC[C@H](O)C1	885405167	MSBJDZPQDCSNMK-LURJTMIESA-N	181.171	-1.393	30	10	AAEE	
C#CCC(=O)C1=C=[N+](C2CNC2)NN1	885558182	WUUQLWOIIHMFED-UHFFFAOYSA-N	191.214	-1.861	30	10	AAEE	
CC(=O)C1=C=NNN1[C@@H]1CCNC1=O	885668871	IGRGCNYQOWOTQY-ZCFIWIBFSA-N	194.194	-1.247	30	10	AAEE	
C[C@H](N)CN(C)C(=O)[C-]1NC#CN1C	885819652	RNJPSZWMHTZQFM-ZETCQYMHSA-N	195.246	-1.265	30	10	AAEE	
CN1C#C[C-]([C@@H](O)[C@H]2CNCCO2)N1	885850572	ZLSFLRNJJWVJDH-RKDXNWHRSA-N	196.230	-1.721	30	10	AAEE	
OC[C@]1(O)CCN(C[C-]2C#CON2)C1	885892459	JOQSXLYXGOULKL-VIFPVBQESA-N	197.214	-1.557	30	10	AAEE	
N#CCN[C@]1(C(N)=O)CCOC1	1473588401	XIXJOZXDKKAPTI-SSDOTTSWSA-N	169.184	-1.256	30	10	AAEE	
N#CCN1CC(NC(=O)CC(N)=O)C1	1714933096	XVXMQKCDVXOYKR-UHFFFAOYSA-N	196.210	-1.814	30	10	AAEE	
C=CCNC(=O)[C@@H](N)CCO	1880389998	FRDOSCVWOVRVPY-LURJTMIESA-N	158.201	-1.002	30	10	AAEE	
O=C(NO)[C@@H]1NC[C@H](O)[C@H]1O	1880495409	JDIKIZKAPQGYDE-PZGQECOJSA-N	162.145	-2.815	30	10	AAEE	
C=C[C@@H](N)C(=O)N1CC(CO)C1	1880951816	QSXCZWGMRGRPJB-SSDOTTSWSA-N	170.212	-1.050	30	10	AAEE	
ON=C1CN([C@H]2COC[C@@H]2O)C1	1881273341	FGPYYSQOENDTEE-BQBZGAKWSA-N	172.184	-1.108	30	10	AAEE	
N#CC[C@H](O)CNCCC(N)=O	1881579738	OIYQUMLBYXFDGI-LURJTMIESA-N	171.200	-1.274	30	10	AAEE	
CC#CCC(=O)NC[C@H](O)CO	1881640061	GOIHPMNTJCGNLY-ZETCQYMHSA-N	171.196	-1.131	30	10	AAEE	
C[C@@H](O)C(=O)N1CCNC[C@@H]1C#N	1882340574	UDHOEWAYOGUVLF-RQJHMYQMSA-N	183.211	-1.309	30	10	AAEE	
C=CCCN1C[C@H](O)[C@@H](O)[C@@H]1CO	1883945848	BMLIXKWJGGGDOU-CIUDSAMLSA-N	187.239	-1.039	30	10	AAEE	
C=CCOC(=O)[C@@H]1NC[C@@H](O)[C@@H]1O	1883946122	LIPCCXCLMVQVKH-QYNIQEEDSA-N	187.195	-1.591	30	10	AAEE	
O=C1NC(=N[C@@H]2CC[C@H](O)C2)NC1=O	1885021759	KEYVJKJYZWRBDG-UHNVWZDZSA-N	197.194	-1.498	30	10	AAEE	
C[C@@H](C=O)N1CC([C@@H](O)CO)C1	1887181286	FBSVPTRPGOIAJL-XPUUQOCRSA-N	173.212	-1.141	30	10	AAEE	
C=C[C@H](O)CN1C[C@H]2C[C@H]1[C@H](O)[C@H]2O	1891319656	BZZKDJRMHVBPDP-MBGOZMDMSA-N	199.250	-1.041	30	10	AAEE	
C#CC(=O)[C@]1(O)CCOC[C@@H]1N	1929536336	WLWXLBOQSYLMJV-XPUUQOCRSA-N	169.180	-1.333	30	10	AAEE	
NCc1cn(CC=O)nn1	1929728118	WZXXSGSCVYBABR-UHFFFAOYSA-N	140.146	-1.064	30	10	AAEE	
N[C@@H]1COC[C@@]1(O)C=O	1930127111	KPDLXYZMLGUCOC-UHNVWZDZSA-N	131.131	-1.726	30	10	AAEE	
C=C1CON(C(=O)C(=O)NCC#N)C1	1930172148	MGRGBJYYHARWRN-UHFFFAOYSA-N	195.178	-1.044	30	10	AAEE	
CN=C(NN)N1CC2(CN(C)C2)C1	1932061637	XEYXNHYEVVXWEG-UHFFFAOYSA-N	183.259	-1.317	30	10	AAEE	
Cn1c(=O)n(C)n(CCC=O)c1=O	1934718183	DTGFCUAOTZQVNI-UHFFFAOYSA-N	185.183	-1.526	30	10	AAEE	
N[C@@H]1COCC[C@H]1C(=O)NO	1953242690	MWMCRZGAZVFUSP-RFZPGFLSSA-N	160.173	-1.144	30	10	AAEE	
N#CCC(=O)NCC1(N)COC1	1953755121	VUZAYJGTRCILQR-UHFFFAOYSA-N	169.184	-1.256	30	10	AAEE	
O=C(O)[C@H]1C[C@@H](OCC#CCO)CN1	1956432349	PUIZUVDHSCFTFW-HTQZYQBOSA-N	199.206	-1.186	30	10	AAEE	
C=C1CON(C(=O)CN2CC(N)C2)C1	1956724417	OLDHATICDRXZMF-UHFFFAOYSA-N	197.238	-1.041	30	10	AAEE	
C#C[C@H]1CCN1C(=O)C1(CO)CNC1	1956813765	DUYLGKNPNFANAH-QMMMGPOBSA-N	194.234	-1.198	30	10	AAEE	
N#CCC(=O)N[C@H]1CCO[C@H]1C(N)=O	1957174135	YKPAPQJHOZQWOZ-CAHLUQPWSA-N	197.194	-1.341	30	10	AAEE	
C[C@@H](C#N)C(=O)NCCC1(O)CNC1	1957288598	VCVPIEJHXPZYPN-ZETCQYMHSA-N	197.238	-1.013	30	10	AAEE	
N#Cc1ncn(-c2nnc(=N)[nH]n2)n1	2209556877	ZLSCFIJNYVBGFC-UHFFFAOYSA-N	189.142	-1.868	30	10	AAEE	
C#CCC[C@@H](O)CN=c1nnn(C)[nH]1	2209576467	BENODFKYUWMMOL-SSDOTTSWSA-N	195.226	-1.182	30	10	AAEE	
OCCN(CCO)C[C@H]1CO1	40750612	SSXBSMPTXSRQQX-ZETCQYMHSA-N	161.201	-1.328	30	10	AAEE	
O=C[C@H]1C(=O)C(=O)N[C@H]1O	100208871	DMIZUUWHIADKDK-OKKQSCSOSA-N	143.098	-2.181	30	10	AAEE	
CN/C(=N/N)NCC[S@@](C)=O	164779478	WNJDZQXPOBSQBQ-NSHDSACASA-N	178.261	-1.596	30	10	AAEE	
C[C@H](CC(=O)NO)[C@@H](N)C(=O)O	238451741	POCFOVJFUIKJIV-NQXXGFSBSA-N	176.172	-1.070	30	10	AAEE	
C#CC[C@@H](NC(=O)[C@H](C)N)C(N)=O	238472183	HYHWLEOFAMDTEU-NTSWFWBYSA-N	183.211	-1.673	30	10	AAEE	
N#C[C@H]1OCC(=O)N[C@@H]1C(=O)O	260316699	DXDNTARKKNYXCW-WUJLRWPWSA-N	170.124	-1.522	30	10	AAEE	
O=CC(=O)C(=O)/C=C/C(=O)O	307741312	QIQUICYWEAVUAQ-OWOJBTEDSA-N	156.093	-1.036	30	10	AAEE	
O=C(C[C@H](NO)C(=O)O)NO	307742258	UNDTZFIXBOHVID-REOHCLBHSA-N	164.117	-1.686	30	10	AAEE	
COC(=O)[C@H](O)CN(C)CC#N	307928505	ALUJIQFHVXNZQX-ZCFIWIBFSA-N	172.184	-1.024	30	10	AAEE	
CN(CC#N)C(=O)CNC(N)=O	379336822	SUJSBUFPDIWRDH-UHFFFAOYSA-N	170.172	-1.363	30	10	AAEE	
CN1C[C@H](NC[C]2C#CNN2)C(=O)N1	885214276	SWXFDBDCCUQCSX-ZETCQYMHSA-N	194.218	-2.478	30	10	AAEE	
CNC[C-]1NNC(=C2C#CNC#C2)O1	885559050	NHXSFJKURUXLHW-UHFFFAOYSA-N	189.198	-1.444	30	10	AAEE	
O=C(NC[C-]1C#CON1)[C@H]1CCNC1	885753153	QHRKYSPMSTXDOR-ZETCQYMHSA-N	194.214	-1.260	30	10	AAEE	
CN1C#CN[C-]1C(=O)[C@H]1COC[C@@H]1N	885754312	UUDPONQTIWCUAF-BQBZGAKWSA-N	194.214	-1.528	30	10	AAEE	
C=C[C@H](NC(=O)CNO)C(=O)O	1880951539	OSSUULLICGMTBK-BYPYZUCNSA-N	174.156	-1.279	30	10	AAEE	
C#C[C@]1(OC[C@@H](O)CO)CCNC1	1881942863	SRJRAIAXYWPUMA-IUCAKERBSA-N	185.223	-1.279	30	10	AAEE	
N#CCNC(=O)[C@H]1C[C@H](O)CCN1	1881957218	RWZWESRQTZMIDK-RNFRBKRXSA-N	183.211	-1.261	30	10	AAEE	
C[C@@H](N)[C@H](O)C(=O)N(CC#N)CC#N	1884555074	JMTWVIRRUSCMMP-RQJHMYQMSA-N	196.210	-1.430	30	10	AAEE	
C#CC1(OC(=O)[C@@H](N)CC(N)=O)CC1	1884797280	WYDRKHQCBIOMPB-LURJTMIESA-N	196.206	-1.102	30	10	AAEE	
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OCC#CCN1CCC[C@H]1[C@H](O)CO	1885364190	JDBPZWSTVQCHQS-VHSXEESVSA-N	199.250	-1.200	30	10	AAEE	
N#CC[C@@H](O)CN1C[C@@H](O)C[C@@H](N)C1	1903899869	PYOLCKCSPLQMMN-HLTSFMKQSA-N	199.254	-1.345	30	10	AAEE	
CC#CCOC(=O)[C@@H](N)CO	1953337475	GFQPVUJWFPEYGG-LURJTMIESA-N	157.169	-1.128	30	10	AAEE	
C=C(CN(CCN)CCN)C(=O)O	1954651094	LDEHVBGNYFYDBM-UHFFFAOYSA-N	187.243	-1.153	30	10	AAEE	
C#CCC[C@@H](N)C(=O)N[C@H](C)C(N)=O	1955348459	RIJJNVTXLMKZHB-RNFRBKRXSA-N	197.238	-1.283	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H](N)C1COC1	1955599859	BMBAIRHYSQIMMS-YUMQZZPRSA-N	198.222	-1.930	30	10	AAEE	
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C#C[C@H](N)[C@@H](O)c1nnn(C)n1	1929302301	NXRJREADANLBBO-CRCLSJGQSA-N	167.172	-1.796	30	10	AAEE	
C=C[C@H](C)ONC(=O)[C@@H](N)CO	1931759823	BACFSXSHKHXWNT-WDSKDSINSA-N	174.200	-1.072	30	10	AAEE	
C#CC[C@H](O)CNC(=O)C1(N)COC1	1932886807	VXGMSGMMQZDLFZ-ZETCQYMHSA-N	198.222	-1.786	30	10	AAEE	
CC(C)(NCC#CCO)C(N)=O	1934395805	NJODDCTZOWEOOF-UHFFFAOYSA-N	170.212	-1.164	30	10	AAEE	
CNCC(=O)N(O)CC(=O)O	1953273527	CZVIVPZPNAWGPU-UHFFFAOYSA-N	162.145	-1.492	30	10	AAEE	
CN=C(NC)NCCCNC(N)=O	1953890220	MXMLXDRSZJCUBB-UHFFFAOYSA-N	187.247	-1.160	30	10	AAEE	
C=CCC(=O)NCC1(C(N)=O)CNC1	1955364904	NUIXRMXBUCEHNK-UHFFFAOYSA-N	197.238	-1.246	30	10	AAEE	
C[C@H](O)[C@@H](N)C(=O)N(CC#N)CC#N	1957351956	QVFWRFIRCKOISS-NKWVEPMBSA-N	196.210	-1.430	30	10	AAEE	
COCC#CC(=O)[C@]1(O)CN[C@H]1C	2209260173	DJXKUBNFIXVCNB-CBAPKCEASA-N	183.207	-1.072	30	10	AAEE	
N#CCNC(=O)[C@@H]1CC[C@H](O)CN1	2241252711	VANHYPKNERKDKY-BQBZGAKWSA-N	183.211	-1.261	30	10	AAEE	
C#CCNC(=O)[C@]12C[C@](N)(CO1)C2	2241390733	ADNHZFYLPTTXRD-KYZUINATSA-N	180.207	-1.004	30	10	AAEE	
NN/C(N)=N/c1nncs1	39136599	NDSHVRVACAKCQE-UHFFFAOYSA-N	158.190	-1.052	30	10	AAEE	
CS(=O)(=O)CCS/C(N)=N/N	83589623	HUKLEENIGHPAFM-UHFFFAOYSA-N	197.285	-1.047	30	10	AAEE	
CCNC(=O)CN1CCNC[C@H]1C#N	85805445	WGIUFHCWLHCMAR-MRVPVSSYSA-N	196.254	-1.080	30	10	AAEE	
CN(C)C(=O)CN1CCNC[C@H]1C#N	85805660	ACXZFYCNNFFOJN-MRVPVSSYSA-N	196.254	-1.128	30	10	AAEE	
CON(C)/C(N)=N\N	205832007	MRGOEYMOHUVETP-UHFFFAOYSA-N	118.140	-1.332	30	10	AAEE	
CO[C@H]([C@H](C)O)[C@H](O)[C@@H](O)C=O	238733536	GCCHQQYEUACPFL-VWDOSNQTSA-N	178.184	-1.697	30	10	AAEE	
N#CCNC(=O)[C@@H]1CCN1	306524578	YWRWVRXJUCJMRJ-YFKPBYRVSA-N	139.158	-1.012	30	10	AAEE	
Cn1cc(/C=N/NC(=N)N)nn1	307470968	WJVRQBPSKICZIK-KRXBUXKQSA-N	167.176	-1.368	30	10	AAEE	
C[C@@H]1N[C@H](C#N)[C@@H](O)[C@H]1O	307526408	IVFGITBYGMIKFI-BGPJRJDNSA-N	142.158	-1.408	30	10	AAEE	
OC[C@@H](O)[C@H]1OC(=NO)[C@H](O)[C@H]1O	383832573	RHZCMQNFTVBZJE-TXICZTDVSA-N	193.155	-2.752	30	10	AAEE	
N[C@@H](CC1=C=S=NN1)[C]1NC#CN1	642816804	AMHVJXHETFEEIR-LURJTMIESA-N	194.243	-1.626	30	10	AAEE	
O=C(O)C(=O)NC[C-]1C#CSN1	642865458	FDGRKSOYNDFJMM-UHFFFAOYSA-N	185.184	-1.069	30	10	AAEE	
CC[N+]1=C=C([C@H](O)CC#N)NN1	642871184	DDJPAVTWYXPRPC-SSDOTTSWSA-N	167.192	-1.130	30	10	AAEE	
C[C@@H](NCC#CCO)[C@H]1CNCCO1	717470001	MKLLUHMOOCAFAM-NXEZZACHSA-N	198.266	-1.051	30	10	AAEE	
C[C@H](CN)C(=O)NCC#CC(=O)O	717471961	KRMLGASUHGIOPZ-ZCFIWIBFSA-N	184.195	-1.215	30	10	AAEE	
C[C@@H](O)CN(C)C(=O)[C-]1C#CON1	885448927	MMIJOFNPNPLPNE-ZCFIWIBFSA-N	183.187	-1.147	30	10	AAEE	
CN1C#C[C-](C(=O)NC2(CN)CC2)N1	885687388	BHJLBFLLNDYMBR-UHFFFAOYSA-N	193.230	-1.463	30	10	AAEE	
NC(=O)C[N+]1=C=C([C@H]2CCCN2)NN1	885767676	NTFRFJHBINBJFG-ZCFIWIBFSA-O	196.234	-2.187	30	10	AAEE	
O=C[C-]1NC#CN1C[C@@H]1COCCO1	885799640	ABCDRNOMQZWGQL-MRVPVSSYSA-N	195.198	-1.086	30	10	AAEE	
C#C[C@@H](CO)NC(=O)CCNC(N)=O	1328724917	RDBHTXPTCJLDBB-LURJTMIESA-N	199.210	-1.845	30	10	AAEE	
N#CCCNC(=O)[C@]1(O)CCNC1	1882571976	HVGLMCPNHFNCTJ-QMMMGPOBSA-N	183.211	-1.259	30	10	AAEE	
C#CCONC(=O)[C@@]1(O)CCNC1	1882572868	UVFCKDRZSGOVHX-MRVPVSSYSA-N	184.195	-1.608	30	10	AAEE	
N#CCN1CC2(C1)OC[C@@H](O)[C@H]2O	1882573322	AGXGDPGFQVCYIH-RNFRBKRXSA-N	184.195	-1.684	30	10	AAEE	
C#CCOCCN[C@@H](CN)C(=O)O	1882965911	KMHOSLIQQMTHDK-ZETCQYMHSA-N	186.211	-1.362	30	10	AAEE	
CC#CCNCC(=O)N[C@H](C)C(N)=O	1887740685	VCFBKYKZCIDUBG-SSDOTTSWSA-N	197.238	-1.411	30	10	AAEE	
N#CC1(F)CN(C[C@@H](O)CN)C1	1888376932	MJOSWYNARFKVLX-LURJTMIESA-N	173.191	-1.147	30	10	AAEE	
C[C@@H](O)[C@](C)(O)C(=O)NCC#N	1923756521	SQQIFAINOVURJD-VDTYLAMSSA-N	172.184	-1.242	30	10	AAEE	
C#C[C@H](N)C(O)(COC)COC	1929304542	BEWUXLAQDKFMBP-ZETCQYMHSA-N	173.212	-1.029	30	10	AAEE	
C=CCS(=O)(=O)NNCCO	1929831430	BWEDQICYZJEVNJ-UHFFFAOYSA-N	180.229	-1.411	30	10	AAEE	
C#C[C@H](CO)N1C(=O)N[C@@H](C)C1=O	1935211643	ULOVBIPDPNSIHS-NTSWFWBYSA-N	182.179	-1.079	30	10	AAEE	
C#CCONC(=O)CC[C@@H](O)CN	1953804543	AKQFKJKGZQTNCE-SSDOTTSWSA-N	186.211	-1.233	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H]1COC(=O)C1	2242589612	TUUPHKORCJLERT-PHDIDXHHSA-N	184.195	-1.069	30	10	AAEE	
N=C(N)N/C(N)=N/CCN	33937579	CTXFBCDCSUDHIJ-UHFFFAOYSA-N	144.182	-2.257	30	10	AAEE	
C=CCNS(N)(=O)=O	112989202	WYZCPUGQKXYGRV-UHFFFAOYSA-N	136.176	-1.035	30	10	AAEE	
C=C[C@H]1[C@H]2OC(=O)[C@@]1(O)C(=O)N[C@H]2C	138992354	YGDMIVBBXGNULO-JXBXBTJBSA-N	197.190	-1.037	30	10	AAEE	
CO[C@H](C)C(=O)NC/C(N)=N/O	163905268	PRFNDGIUBNZTBN-SCSAIBSYSA-N	175.188	-1.116	30	10	AAEE	
O=C[C@@H]1C[C@H](O)C(=O)O1	238708022	MSSQJCOORZXKGK-IMJSIDKUSA-N	130.099	-1.138	30	10	AAEE	
N#Cc1nccc(S(N)(=O)=O)n1	306528721	HMXYHXUZMKGEGK-UHFFFAOYSA-N	184.180	-1.004	30	10	AAEE	
NC(=O)CO/N=C1\C=C(O)CN1	307053315	KMSDONBVRGOBAU-UHFFFAOYSA-N	171.156	-1.153	30	10	AAEE	
CO[C@H]1O[C@H](C#N)[C@H](O)[C@H](O)[C@H]1O	307236889	ODCKZRZLANLYEY-PZRMXXKTSA-N	189.167	-2.036	30	10	AAEE	
N#CCN1C[C@@H](CO)[C@@H](O)C1	307294335	GGXQAKSKTIZLHR-BQBZGAKWSA-N	156.185	-1.205	30	10	AAEE	
NC/C=N\CCN	384835426	GQNSUZINXYKBSA-CLTKARDFSA-N	101.153	-1.025	30	10	AAEE	
C#CCONS(=O)(=O)[C@H](C)CN	398295493	KGQKYSFYUDHXQW-ZCFIWIBFSA-N	192.240	-1.182	30	10	AAEE	
C#CCN1CCOC[C@]1(CN)CO	693994475	XFULOJZOJZYBEH-VIFPVBQESA-N	184.239	-1.358	30	10	AAEE	
N#C[C@@H]1C[S@](=O)C[C@@H](C(=O)O)N1	709912623	OCAGQKYUQPJLEW-ZVRYWTCGSA-N	188.208	-1.316	30	10	AAEE	
C[C@H](NC(=O)C#CCN)C(=O)N(C)C	717436735	CZVDKGXXQVQKJY-ZETCQYMHSA-N	197.238	-1.459	30	10	AAEE	
C[C@H](NCC#CCO)[C@H]1CNCCO1	717470004	MKLLUHMOOCAFAM-VHSXEESVSA-N	198.266	-1.051	30	10	AAEE	
C#CC[C@@H](CO)NC(=O)[C@H](N)CC#C	717708320	AFZAODMYKFOMEP-DTWKUNHWSA-N	194.234	-1.163	30	10	AAEE	
CNC(=O)CNCC#CCN(C)C	717761845	RERWMYOLUSPURK-UHFFFAOYSA-N	183.255	-1.113	30	10	AAEE	
C#C[C@@H](CO)NC(=O)C[C@@H](C)N	718141056	FLPOPBHHMUTSET-RQJHMYQMSA-N	170.212	-1.166	30	10	AAEE	
C#C[C@H](CO)NC[C@H](O)C(=O)O	718162834	BOCONEWHJSAXIY-RITPCOANSA-N	173.168	-1.984	30	10	AAEE	
C#C[C@@H](CO)NCC[S@@](C)=O	718197362	FRFUVLVFYMKTQR-WRWORJQWSA-N	175.253	-1.051	30	10	AAEE	
C[C@H](N)[C@H](C)N=C1NC(=O)C(=O)N1	722133546	ZXWHMJHGUPAPOX-IMJSIDKUSA-N	184.199	-1.676	30	10	AAEE	
CCN1C(=O)[C@@H](C)N[C@H]1[C]1NC#CN1	885210917	QTFXXSUXVIVKJD-HTRCEHHLSA-N	193.230	-1.247	30	10	AAEE	
C[C@H](O)C(C)(C)NC(=O)[C]1C#CNN1	885216879	FTXIKLHXSSDZNN-LURJTMIESA-N	196.230	-1.137	30	10	AAEE	
CN1C#CN[C-]1N(C)[C@H]1COC[C@@H]1O	885851277	KYJLSIWXXINODZ-YUMQZZPRSA-N	196.230	-1.422	30	10	AAEE	
C#CCOCC(=O)N1CC(N)C1	1881028082	GIBJIPXYAIUJLJ-UHFFFAOYSA-N	168.196	-1.194	30	10	AAEE	
NCC#CCNC(=O)Cn1ccnc1	1884827542	QGYBKPPOPGWFKB-UHFFFAOYSA-N	192.222	-1.039	30	10	AAEE	
C#C[C@H](C)NC(=O)[C@H](N)CCC(N)=O	1905562026	BUEQFUBPGRMMAS-NKWVEPMBSA-N	197.238	-1.283	30	10	AAEE	
C=C1COC[C@@H]1NC(=O)[C@H](N)CO	1918808542	IMUGTQKYUGMNCT-RQJHMYQMSA-N	186.211	-1.623	30	10	AAEE	
CCN(O)C(=O)C(N)=O	1923403965	AYHRTBJLBLOCIS-UHFFFAOYSA-N	132.119	-1.291	30	10	AAEE	
C=C(CO)C(=O)NC[C@H](O)CF	1923786681	AXYYETHSWFBSOH-ZCFIWIBFSA-N	177.175	-1.019	30	10	AAEE	
C#CCOCCONC(=O)C1CNC1	1930871783	SHUYRBKRMIBNEM-UHFFFAOYSA-N	198.222	-1.097	30	10	AAEE	
C=CCN(CCO)C(=O)[C@@H](N)CO	1931765179	SIMZASGMNIATBT-ZETCQYMHSA-N	188.227	-1.687	30	10	AAEE	
OCC#CCN1CCO[C@@H]2CNC[C@H]21	1934400777	IMQYBVMCRZQWOL-NXEZZACHSA-N	196.250	-1.345	30	10	AAEE	
O=CCN1C[C@H](O)[C@H]2COC[C@@H]21	1953461344	YNOXJUQIGBMNNA-FXQIFTODSA-N	171.196	-1.123	30	10	AAEE	
C#C[C@]1(O)CCN(C[C@H](N)CCN)C1	1955338232	IYZSUXVBEBBHSA-ZJUUUORDSA-N	197.282	-1.268	30	10	AAEE	
C#CCONC(=O)[C@@]1(CO)CCNC1	1955442857	HOXGJCIMEIVRCO-VIFPVBQESA-N	198.222	-1.361	30	10	AAEE	
O=C1NC(=O)[C@@H]2CN(C[C@H]3CO3)C[C@@H]12	1956253173	ZFPDQKUAOYWOIE-RRKCRQDMSA-N	196.206	-1.410	30	10	AAEE	
C#CC(=O)NCC(N)(CO)CO	2241808274	JRGCCVDVANGJAD-UHFFFAOYSA-N	172.184	-2.582	30	10	AAEE	
C#CC(CO)(CO)NC(=N)NCCC	2242272687	IIJQVOLYVYAAAC-UHFFFAOYSA-N	199.254	-1.133	30	10	AAEE	
N[C@H](C=O)C(=O)O	3581296	XMTCKNXTTXDPJX-UWTATZPHSA-N	103.077	-1.403	30	10	AAEE	endogenous,in-man
C[C@H](N/C(N)=N/N)C(=O)NC1CC1	164109118	WGDIAJLKVIAYNH-BYPYZUCNSA-N	185.231	-1.569	30	10	AAEE	
CN/C(=N/N)N[C@H](C)C(=O)N(C)C	164700228	RBELFDCXROSEKH-RXMQYKEDSA-N	187.247	-1.498	30	10	AAEE	
O=CCC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O	238703464	JIXYANCSXBWFIF-ULAWRXDQSA-N	189.211	-1.980	30	10	AAEE	
COC(=O)[C@](C#N)(NC=O)OC	238799903	PISCZQBFBZOVNV-ZCFIWIBFSA-N	172.140	-1.228	30	10	AAEE	
C/N=C(/NC)N1CCN(C)C(=O)C1	306550933	CTRYKRUFTBWXNR-UHFFFAOYSA-N	184.243	-1.034	30	10	AAEE	
C[C@H]1O[C@@H](O)[C@H](O)[C@@]1(O)C=O	306886686	PSLNNVPHIJQGRF-JGWLITMVSA-N	162.141	-1.986	30	10	AAEE	
N#CCNC(=O)C(=O)Nc1cc[nH]n1	606264906	RBAYNXMVFCBXJF-UHFFFAOYSA-N	193.166	-1.012	30	10	AAEE	
C[C@H](N)[C@@H](C)NC(=O)[C]1C#CNN1	642836596	MPPGQPIKYFJSAY-NTSWFWBYSA-N	181.219	-1.561	30	10	AAEE	
OCCN1C#CNN1	642863799	YDNCJHQOHLVANZ-UHFFFAOYSA-N	113.120	-1.778	30	10	AAEE	
O=C(O)C#C[C@]1(O)C=C[C@H]([N+](=O)[O-])O1	687728173	YSPZZDWHNPBYLK-VDTYLAMSSA-N	199.118	-1.048	30	10	AAEE	
C#CCNC(=O)CN1CC(CN)C1	712540271	FAZYHIXAPCYBKT-UHFFFAOYSA-N	181.239	-1.374	30	10	AAEE	
COC(=O)[C@H](C)NC(=O)C#CCN	717444173	REGDJVZWRQJZLF-LURJTMIESA-N	184.195	-1.374	30	10	AAEE	
O=C(O)C(=O)C[S@](=O)C[C@H]1CO1	725377289	MANKUHQDQGCXBH-LJEIHNFPSA-N	192.192	-1.212	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	854778400	VVGSXZJOTQZNAQ-RRKCRQDMSA-N	198.178	-1.238	30	10	AAEE	
CC[N+]1=C=C(C#CC2(O)CNC2)NN1	885593963	MWNQVQQBIUTKIJ-UHFFFAOYSA-N	193.230	-2.067	30	10	AAEE	
C=C1CNC(=O)CNC1=O	1384873381	CSQINBCTWQRUCL-UHFFFAOYSA-N	140.142	-1.211	30	10	AAEE	
CON=CC(=O)NC[C@H]1CNC(=O)C1	1570343065	HYHRCGLBXOSYCQ-ZCFIWIBFSA-N	199.210	-1.129	30	10	AAEE	
N[C@@H]1CC[C@@H]1C(=O)NCC#CCO	1878055822	NCVLALQMJWPJER-JGVFFNPUSA-N	182.223	-1.164	30	10	AAEE	
O=C[C@H](O)[C@H]1COCCO1	1880101598	IBOUIGUOTXXGIK-NTSWFWBYSA-N	146.142	-1.038	30	10	AAEE	
Cc1nc(C(N)=NN)nn1C	1880369296	PXAIPVQRIPSGSO-UHFFFAOYSA-N	154.177	-1.297	30	10	AAEE	
OC[C@@H](O)CCN=C1NCCN1	1880866453	AZRCBKGNIJLHQX-LURJTMIESA-N	173.216	-1.722	30	10	AAEE	
C=C[C@@H](NC(=O)CON)C(=O)O	1880952074	SBYDZWHITQAAPZ-SCSAIBSYSA-N	174.156	-1.368	30	10	AAEE	
C=C[C@@H](N)C(=O)NC[C@](C)(O)CO	1882537719	AZLGIYWDBSIPMD-SVRRBLITSA-N	188.227	-1.641	30	10	AAEE	
C#CCNC(=O)CNC[C@H](O)C=C	1883342842	NRLGUPYEXBOMDY-MRVPVSSYSA-N	182.223	-1.128	30	10	AAEE	
C[C@H](O)CNC(=O)C#C[C@@H](C)N	1889817638	XPRDOUVHUBAHFI-RQJHMYQMSA-N	170.212	-1.166	30	10	AAEE	
C#C[C@@H](N)COc1ncc(N)c(=N)[nH]1	1896335846	YZSKFXJHDFSZHI-RXMQYKEDSA-N	193.210	-1.189	30	10	AAEE	
N#CCS(=O)(=O)N[C@@H]1CC[C@@H]1N	1953523193	NKWSLAQHUSFNJX-NTSWFWBYSA-N	189.240	-1.081	30	10	AAEE	
C#CCN=c1nc(C(=O)O)n(C)[nH]1	1954116392	AWAVMHBCAKOBSK-UHFFFAOYSA-N	180.167	-1.020	30	10	AAEE	
C#CCn1c(=O)c(C)nn(C)c1=O	1954253747	SCBCHZIVYVLHKA-UHFFFAOYSA-N	179.179	-1.116	30	10	AAEE	
C#CCNC(=O)C[C@@]1(O)CCNC1	1954513200	YRCVWOOHSLMZNH-VIFPVBQESA-N	182.223	-1.150	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H]1[C@H]2COC[C@H]21	1957253334	LBNMMVXFDQBKRX-LURQLKTLSA-N	195.218	-1.011	30	10	AAEE	
C[C@H](C#N)C(=O)N1CCNC[C@@H]1CO	1957289724	NRQVDKPBZHXMSX-HTQZYQBOSA-N	197.238	-1.061	30	10	AAEE	
C[C@@H](NC[C@](C)(O)CO)/C(N)=N/O	85255355	VELWPWMIEMWRDZ-VDTYLAMSSA-N	191.231	-1.546	30	10	AAEE	
C[C@@H](O)[C@@H](N)C=O	85594714	ORDNBIQZKXYGTM-DMTCNVIQSA-N	103.121	-1.107	30	10	AAEE	
CC(C)[C@@H](N=C(NN)NN)C(=O)O	104555004	RQFYXICWQNFXJQ-SCSAIBSYSA-N	189.219	-1.622	30	10	AAEE	
CO[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1S	105095231	KZUMKOKRIRHWNV-KVTDHHQDSA-N	179.241	-1.024	30	10	AAEE	
CO[C@H](C=O)[C@@H](O)[C@H](CO)OC	196459789	XMZCXDHDZDLJBC-DSYKOEDSSA-N	178.184	-1.432	30	10	AAEE	
C[C@@H](CC#N)NC[C@H](O)C(N)=O	228704613	SEPLYUHANXTEDU-WDSKDSINSA-N	171.200	-1.276	30	10	AAEE	
C#C[C@@H](NN)[C@H]1CN2CCN1CC2	229566670	MKNKFXOOHHNWRR-RKDXNWHRSA-N	180.255	-1.549	30	10	AAEE	
C#CCC(C)(C(N)=O)C(N)=O	238200017	WJPRXRRVXFCABP-UHFFFAOYSA-N	154.169	-1.013	30	10	AAEE	
N#C[C@H](CC(N)=O)N1CCOCC1=O	261123429	HUEWSRCAKMVSBZ-LURJTMIESA-N	197.194	-1.387	30	10	AAEE	
COC(=O)[C@@H](O)CN(C)CC#N	307928502	ALUJIQFHVXNZQX-LURJTMIESA-N	172.184	-1.024	30	10	AAEE	
C#CCN(C)CCNC[C@H](O)CO	327962921	CYCAXVVMILHZJE-VIFPVBQESA-N	186.255	-1.506	30	10	AAEE	
C#CCN(C)CCN[C@@H]1COC[C@H]1O	328182728	NSGHPGSDCFJVBP-NXEZZACHSA-N	198.266	-1.099	30	10	AAEE	
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C#CC(=O)NC[C@@H](O)CNC	687710371	HBXICTHCPVRCEQ-LURJTMIESA-N	156.185	-1.684	30	10	AAEE	
C#CCC(=O)NC1(C(N)=O)CNC1	715565156	ORBRIHMLTFVKLY-UHFFFAOYSA-N	181.195	-2.047	30	10	AAEE	
CC(C)(N)C(=O)NCC#CCO	717463741	JSPUSMBQHWPRHI-UHFFFAOYSA-N	170.212	-1.164	30	10	AAEE	
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C=C[C@@H](CO)NC(=N)NC(=N)N	718194552	YRSLWFRQNDYIGI-BYPYZUCNSA-N	171.204	-1.459	30	10	AAEE	
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Cn1nnnc1[C@H](O)CC=O	1880418084	LIHNQALSWVAVKW-SCSAIBSYSA-N	156.145	-1.168	30	10	AAEE	
N#CCNC(=O)C1=C[C@@H](O)[C@@H](N)C1	1882802944	UEANVEZGTADSIH-NKWVEPMBSA-N	181.195	-1.356	30	10	AAEE	
N#CC[C@@H](O)CN1CCNCC1=O	1884118567	QBQFRZPTAPQKPC-SSDOTTSWSA-N	183.211	-1.307	30	10	AAEE	
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C=C[C@H](O)CNN(C)S(C)(=O)=O	1888561549	FODKNSVESRQTHN-LURJTMIESA-N	194.256	-1.071	30	10	AAEE	
C[C@@H](C#CC(=O)O)NC(=O)[C@@H]1CCN1	1889751169	XMMGLVKRTDMPSR-BQBZGAKWSA-N	196.206	-1.059	30	10	AAEE	
CCC#CC(=O)N1CC(N)(C(N)=O)C1	1890829447	MBPQVHPJZMTJRI-UHFFFAOYSA-N	195.222	-1.575	30	10	AAEE	
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COC1(C(=O)NCC#CCO)CNC1	1917729996	PHQYJNJNRGAZND-UHFFFAOYSA-N	198.222	-1.913	30	10	AAEE	
C[C@@H](C#N)CNC(=O)CNCCO	1953939930	PIBFIRGMUBSJJS-ZETCQYMHSA-N	185.227	-1.156	30	10	AAEE	
C#CCN1CCN(C[C@@H](O)CO)C1=O	1956411470	BKPXOSHYCRPRKC-MRVPVSSYSA-N	198.222	-1.290	30	10	AAEE	
N#CCC(=O)N[C@@H]1CCO[C@@H]1C(N)=O	1957174138	YKPAPQJHOZQWOZ-VDTYLAMSSA-N	197.194	-1.341	30	10	AAEE	
Cc1nn(C)nc1C(=O)[C@@H](O)C=O	2242270386	DKOWFDRPISWNIB-YFKPBYRVSA-N	183.167	-1.134	30	10	AAEE	
C#CC(CO)(CO)N1CC[C@H](N)C1=O	2242289569	QNWBOSXKAXQVCQ-ZETCQYMHSA-N	198.222	-2.097	30	10	AAEE	
C#CC1(N(C)C)CN(C[C@H](O)CO)C1	2242294245	XARYXTZREAKPAZ-VIFPVBQESA-N	198.266	-1.411	30	10	AAEE	
N#Cc1cn[nH]c1S(N)(=O)=O	70060598	VXJGSZRCDKJLSI-UHFFFAOYSA-N	172.169	-1.071	30	10	AAEE	
OC[C@@H](O)C#C[C@H](O)CO	79373857	CAPUIYPMKMKPHD-WDSKDSINSA-N	146.142	-2.304	30	10	AAEE	
C/N=C(/NN)N(C)N	104548441	MZUMFCWEWUSBBW-UHFFFAOYSA-N	117.156	-1.759	30	10	AAEE	
N[C@@H](C(=O)O)C(=O)NO	104587630	TXTXEXIPTIODCU-PVQJCKRUSA-N	134.091	-2.096	30	10	AAEE	
C[C@](N)(C#N)C(N)=O	104659179	DFWPREUTILPHQS-BYPYZUCNSA-N	113.120	-1.287	30	10	AAEE	
C=CCOC[C@H](O)[C@H](O)[C@H](O)CO	138755048	XJJMQZAVOGJKPB-GJMOJQLCSA-N	192.211	-1.736	30	10	AAEE	
C#CC(=O)NC(CN)CN	306279483	SGUZKDFWZBISBH-UHFFFAOYSA-N	141.174	-1.978	30	10	AAEE	
COC1=C(C)C(=O)[C@H](O)[C@@H](O)[C@@H]1O	306425664	JNAWDLGJELDUKR-XVMARJQXSA-N	188.179	-1.428	30	10	AAEE	
C#CC(=O)N[C@]1(CO)CCOC1	306975295	ZEQHGBGQUJNDKF-QMMMGPOBSA-N	169.180	-1.113	30	10	AAEE	
C#CC[C@@H]1NC(=O)N(CCO)C1=O	307579594	QAUPTILQGSGBCL-LURJTMIESA-N	182.179	-1.078	30	10	AAEE	
C#CCCN1C[C@@H](O)C[C@@H]1C(N)=O	307621875	PCWJSBMGTHIICC-JGVFFNPUSA-N	182.223	-1.070	30	10	AAEE	
C=CCS(=O)(=O)NC[C@@H](O)CN	382611830	UOFAZUXEQGXMBY-LURJTMIESA-N	194.256	-1.589	30	10	AAEE	
C#C[C@H](O)C1=C=NN(C)N1	642826252	UGZKXVCMGNWBAM-LURJTMIESA-N	137.142	-1.101	30	10	AAEE	
NC[C@@H]1C[C@H](C(=O)NO)CO1	713837106	LWPNKTZYTGUPRW-WHFBIAKZSA-N	160.173	-1.144	30	10	AAEE	
Cn1nnnc1CNCC#CCO	717543474	KPXCHSMTSXCQAL-UHFFFAOYSA-N	181.199	-1.705	30	10	AAEE	
O=CC[S@](=O)CC(=O)C(=O)O	725377135	JBAFBYIWOUQJQK-NSHDSACASA-N	178.165	-1.412	30	10	AAEE	
N=C=C1N[C-]2C#CC#CN2N1	885234253	XEMWSNLCNOZNKQ-UHFFFAOYSA-N	143.129	-1.047	30	10	AAEE	
C[C@@H](C(N)=O)N1C#CN[C-]1C(=O)O	885425545	WYSVQUSQNJDSJA-BYPYZUCNSA-N	182.159	-1.742	30	10	AAEE	
N=C=C1C#C[C-](n2c#cnc2N)NN1	885493382	VPJSTQQXOOYINK-UHFFFAOYSA-N	185.170	-1.353	30	10	AAEE	
C=C[C@H](CO)NC(=O)C1(O)COC1	1630164767	RYYXHGRYKQFKPG-ZCFIWIBFSA-N	187.195	-1.589	30	10	AAEE	
C=CCOCCNC(=O)[C@@H](O)CN	1881777535	ZVGHZLUKACEQOS-ZETCQYMHSA-N	188.227	-1.375	30	10	AAEE	
C#CC(=O)Nc1n[nH]c(CCN)n1	1882566287	UWTGSFFVQNBSMO-UHFFFAOYSA-N	179.183	-1.122	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H](N)[C@H](C)F	1882994609	MELGIDZHUCNWEJ-LYFYHCNISA-N	188.202	-1.218	30	10	AAEE	
C=C[C@H](N)C(=O)N1CC(=O)N[C@H](C)C1	1886067502	RWBPEGXZBTTZKF-RQJHMYQMSA-N	197.238	-1.153	30	10	AAEE	
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C#CC1(O)CN(C(=O)CC(=O)O)C1	1917140506	HVIODLFRDXXVGI-UHFFFAOYSA-N	183.163	-1.332	30	10	AAEE	
NC[C@]1(C(=O)NO)CCCO1	1923253363	HMUNKXMXAUXSSK-LURJTMIESA-N	160.173	-1.000	30	10	AAEE	
CC#CC(=O)N1CCNNCC1	1931911672	BFRYHOTWVJFKJD-UHFFFAOYSA-N	167.212	-1.054	30	10	AAEE	
C#CC[C@@H](O)CNC(=O)[C@@H]1CCNO1	1932862153	GFZBWDYPKFDNEE-SFYZADRCSA-N	198.222	-1.220	30	10	AAEE	
C=C(CO)CN1CC[C@H]1[C@H](O)CO	2241829620	DEICITNVSLPTBH-DTWKUNHWSA-N	187.239	-1.038	30	10	AAEE	
C[C@H]1CNCCN1CC(=O)NCC#N	54373847	KGSAMUQRFHHZHT-QMMMGPOBSA-N	196.254	-1.080	30	10	AAEE	
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C#CCNC(=O)[C@@H]1CNC(=O)C1	110357948	OKAPKGKXWKDNRV-LURJTMIESA-N	166.180	-1.128	30	10	AAEE	
O=C[C@@H](O)CC[C@@H](O)CO	140387028	BFULBERWHKYUQW-NTSWFWBYSA-N	148.158	-1.320	30	10	AAEE	
C=C[C@H](O)[C@@H](O)COS(C)(=O)=O	196328880	XSPPAYUMBNOBPX-WDSKDSINSA-N	196.224	-1.130	30	10	AAEE	
C#C[C@H](CC)NC(=O)CNC(=O)CN	229986633	SALZJWOSVBFLJU-SSDOTTSWSA-N	197.238	-1.411	30	10	AAEE	
CO[C@H](C=O)[C@](C)(O)[C@H](O)[C@@H](C)O	256271539	KDWVUMPBCYIPFG-XUTVFYLZSA-N	192.211	-1.307	30	10	AAEE	
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C#CC(=O)N1C[C@@H](CO)[C@H](CO)C1	704473858	MOFGPKWWGYWLNY-YUMQZZPRSA-N	183.207	-1.321	30	10	AAEE	
C#C[C@@H](CO)NC(=O)NC	718194403	UXCKJLNQBSMZOD-YFKPBYRVSA-N	142.158	-1.091	30	10	AAEE	
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CN1N=C=C(C(=O)c2nnnn2C)N1	885611827	VISUYUYSGWFAKV-UHFFFAOYSA-N	193.170	-1.689	30	10	AAEE	
O=C1C#C[C-](OC2CCNCC2)NN1	885753157	RHHIYTQQMZPYKW-UHFFFAOYSA-N	194.214	-1.118	30	10	AAEE	
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CN(O)C(=O)[C@H](CN)CO	1880063336	FTFQEZTZXCTVGQ-SCSAIBSYSA-N	148.162	-1.599	30	10	AAEE	
C=C1C[C@H]1CNC(=O)[C@H](O)CN	1880597851	NNDDSGZCTRMQDW-NKWVEPMBSA-N	170.212	-1.002	30	10	AAEE	
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C#C[C@H](C)NC(=O)C1(O)CC(N)C1	1882593995	HQKWEEZZYHTBIV-PTNSZRNDSA-N	182.223	-1.024	30	10	AAEE	
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CCC#CC(=O)N[C@@H]1CNC[C@@H]1O	1890829204	IXOPYBXUFALHBI-SFYZADRCSA-N	182.223	-1.151	30	10	AAEE	
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CCN=C(NN)NCc1ncno1	1932172212	RKUZHQWBXMUWKY-UHFFFAOYSA-N	184.203	-1.002	30	10	AAEE	
Cn1nncc1C#CCNCCO	1933462373	PZOJSKAOKSRCRT-UHFFFAOYSA-N	180.211	-1.252	30	10	AAEE	
C[C@H](C#N)C(=O)N(CCN)CCN	1954223223	JWVIAGYXYZISSJ-SSDOTTSWSA-N	184.243	-1.108	30	10	AAEE	
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C#CC#CCNC(=O)[C@@]1(N)CCOC1	1957136115	FGFBWVIJIICRJE-SNVBAGLBSA-N	192.218	-1.143	30	10	AAEE	
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CNC(=O)[C@H]1CNCCN1CC#N	84212041	BTIUJUMTMOMKHC-SSDOTTSWSA-N	182.227	-1.470	30	10	AAEE	
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N#Cc1ccnnc1S(N)(=O)=O	87615698	MARWVNKSRHKMMW-UHFFFAOYSA-N	184.180	-1.004	30	10	AAEE	
Cn1cnc(CCN/C(N)=N/O)n1	87767101	SAFOIPZDLNBDSG-UHFFFAOYSA-N	184.203	-1.349	30	10	AAEE	
C#CCO/N=C(\C#N)C(=O)NC(N)=O	206864538	SGJSRLFKKKODGZ-VZUCSPMQSA-N	194.150	-1.289	30	10	AAEE	
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CCn1cnnc1CN/C(=N/N)NC	230762580	AXOIFJSUSHKNLR-UHFFFAOYSA-N	197.246	-1.163	30	10	AAEE	
CC(O)(C#CCO)C#CCO	238209149	RWZYYFCFMPSKPY-UHFFFAOYSA-N	154.165	-1.271	30	10	AAEE	
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NC1CN(C[C-]2C#CON2)C1	642870655	JBDXIVLHQWURSS-UHFFFAOYSA-N	152.177	-1.343	30	10	AAEE	
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C[n+]1nn[nH]c1[C@@H](O)[C@H]1C=C[S+]=C1	725597453	YBGJAMFEWGEDNM-WDSKDSINSA-O	198.251	-1.309	30	10	AAEE	
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CN(C[C-]1C#CON1)C(=O)[C@@H]1CCN1	885757346	JZZDZYFSUUOELD-QMMMGPOBSA-N	194.214	-1.166	30	10	AAEE	
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C#CCN[C@@H](C)CCNC(=O)C(N)=O	1328402743	OCVNMOMUNAEFFG-ZETCQYMHSA-N	197.238	-1.411	30	10	AAEE	
CCN(CC#N)CCNC(=O)C(N)=O	1731810161	UWPODVBUOXOXKM-UHFFFAOYSA-N	198.226	-1.567	30	10	AAEE	
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C=C[C@@H](C)OC(=O)C(N)(CO)CO	1892580344	OJMGBIIGGUOHSH-ZCFIWIBFSA-N	189.211	-1.214	30	10	AAEE	
C#CCOC(=O)N1CC(O)(C(N)=O)C1	1915222760	AQOCLODOMYICQJ-UHFFFAOYSA-N	198.178	-1.712	30	10	AAEE	
C#CC1(O)CN(CC[C@@H](O)CN)C1	1917137035	ZGKYTISJYYYJHA-MRVPVSSYSA-N	184.239	-1.624	30	10	AAEE	
Cn1c(=O)n(C)n(CC[C@H]2CO2)c1=O	1934714460	LUEXLRCUWHVOSE-LURJTMIESA-N	199.210	-1.326	30	10	AAEE	
N#CC1CN([C@H](CN)C(=O)O)C1	1953612283	KTGPUZGHBFTOGV-ZCFIWIBFSA-N	169.184	-1.146	30	10	AAEE	
C#CCNC(=O)[C@]12CNC[C@@H]1COC2	1955582881	JZCHMLTXMGRGPZ-SCZZXKLOSA-N	194.234	-1.028	30	10	AAEE	
CN=C(NC)NC1CN(C2COC2)C1	1956849063	QIZCQABTHOAWDU-UHFFFAOYSA-N	198.270	-1.136	30	10	AAEE	
C#CC#CC#C[C@@H](O)[C@H](O)CO	14614391	GEKLVYHRWIIUSV-RKDXNWHRSA-N	164.160	-1.660	30	10	AAEE	
CNC(=O)[C@@H](C)N/C(=N\N)NC1CC1	165251152	GGMRDQCCAWFGGZ-RXMQYKEDSA-N	199.258	-1.308	30	10	AAEE	
Cn1ccc(/N=C(\N)N=C(N)N)n1	215769528	ZOZSJMCMHBKKSG-UHFFFAOYSA-N	181.203	-1.360	30	10	AAEE	
CC#CC(=O)NC[C@@H](O)CO	232617342	NRSXVYXNIKXLRE-ZCFIWIBFSA-N	157.169	-1.521	30	10	AAEE	
CO[C@H](C)[C@H](O)[C@@H](O)[C@@H](O)C=O	238396184	OTWMOEXPMFTFOI-BWBBJGPYSA-N	178.184	-1.697	30	10	AAEE	
N=C1NC(=O)N/C1=N/C(N)=O	238575545	JBWUUZBXQYCWAO-UHFFFAOYSA-N	155.117	-1.246	30	10	AAEE	
O=C[C@H](O)[C@H]1OC(=O)C[C@@H]1O	238723090	FNXQAJRRXSGTCT-FKZODXBYSA-N	160.125	-1.777	30	10	AAEE	
CN1C[C@H](C#N)S(=O)(=O)CC1=O	260120623	SHKLEXRVVUAGLR-YFKPBYRVSA-N	188.208	-1.235	30	10	AAEE	
OC[C@H](O)[C@@H]1O/C(=N\O)[C@H](O)[C@@H]1O	306191603	RHZCMQNFTVBZJE-GTZPUTLPSA-N	193.155	-2.752	30	10	AAEE	
O=C[C@@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O	306284732	JBQGSJDKHSBLDG-NEEWWZBLSA-N	176.124	-2.807	30	10	AAEE	biogenic
C/N=C(/NC)NCCC(N)=O	306914640	VBTWJJPJECGMRA-UHFFFAOYSA-N	158.205	-1.343	30	10	AAEE	
C[C@H](CO)[C@@H](O)[C@@H](O)C=O	307326905	ULSVSUDBYQMMBR-NGJCXOISSA-N	148.158	-1.465	30	10	AAEE	
N#C[C@@H]1NC[C@H](O)[C@H](O)[C@H]1O	307403626	KOTKTRIZKDUYEA-BXKVDMCESA-N	158.157	-2.436	30	10	AAEE	
CO[C@H](C)[C@H](OC)[C@H](O)[C@@H](O)C=O	308101316	FSAQNPVJIXZHBT-CWKFCGSDSA-N	192.211	-1.043	30	10	AAEE	
CN(CC#N)C(=O)C(=O)C(=O)O	308172475	XIWMQLGGWUENIY-UHFFFAOYSA-N	170.124	-1.378	30	10	AAEE	
C#C[C@@H](COC)N[C@@H]1CNC[C@H]1O	378679330	TXZGSGRHRZOSAV-DJLDLDEBSA-N	184.239	-1.443	30	10	AAEE	
C=C[C@H](CO)NC(=O)CC(N)=O	379337700	YYBULCZTTSTDJF-RXMQYKEDSA-N	172.184	-1.475	30	10	AAEE	
C[C@@H](C=O)N1CC(=O)NC(=O)C1	575509208	MGJLJJBWLZCOSR-YFKPBYRVSA-N	170.168	-1.468	30	10	AAEE	
C[C@@H](N)C(=O)N(C)C[C]1C#CNN1	642837358	SMIOPOGAHOQORL-ZCFIWIBFSA-N	181.219	-1.607	30	10	AAEE	
C/N=C(/NC)N[C@H](C)[C@@H](O)CO	705164735	ILIAFTWAEQYFHV-RITPCOANSA-N	175.232	-1.477	30	10	AAEE	
C#CCN(CC(=O)O)C(=O)CON	708761156	IDFGMQKCYNLMAI-UHFFFAOYSA-N	186.167	-1.577	30	10	AAEE	
NCC#CC(=O)N[C@H](C(=O)O)C1CC1	717498388	ROQGBJGCBUIOBD-QMMMGPOBSA-N	196.206	-1.072	30	10	AAEE	
CN(C)CC#CCN[C@H](CN)C(=O)O	717876581	VWSOOIOFGBYWLH-MRVPVSSYSA-N	199.254	-1.447	30	10	AAEE	
C[C-]1C#CN(C[C@@H](O)C(=O)O)N1	885317692	SYYXAGMKEXAQNK-ZCFIWIBFSA-N	169.160	-1.235	30	10	AAEE	
C#C[C-]1NN/C(=C2\C#CC#CN2)O1	885325469	HPYDCIFKJDISAQ-CLFYSBASSA-N	170.151	-1.030	30	10	AAEE	
C#CCONC(=O)[C-]1C#CN(C)N1	885365978	YIEAYTTWPORJDA-UHFFFAOYSA-N	178.171	-1.390	30	10	AAEE	
C[C@@H](O)[C-]1NO/C(=C2/C#CC#CN2)N1	885572996	CWLFGSVEBGKSQZ-JKUJOVPDSA-N	190.182	-1.282	30	10	AAEE	
CC1(O)CN(C[C-]2C#CC(=N)NN2)C1	885688134	KBAIHOMWFFJOAB-UHFFFAOYSA-N	193.230	-1.327	30	10	AAEE	
C=C[C@@H](N)C(=O)NCC(=O)NC1CC1	1886070921	WJIQBHWKAIWQPS-SSDOTTSWSA-N	197.238	-1.106	30	10	AAEE	
C#CCN1CC[C@H](O)[C@H](O)[C@@H]1C(=O)O	1886188453	NVZYXEJNHVYJFW-RNJXMRFFSA-N	199.206	-1.500	30	10	AAEE	
CN=C(NN)NCc1nc(C)n(C)n1	1888421119	OLVZQDVOPFHSOH-UHFFFAOYSA-N	197.246	-1.338	30	10	AAEE	
N#CC[C@H](O)CNCCn1ncnn1	1904020866	SHTMOKIWHPBMAE-ZETCQYMHSA-N	196.214	-1.463	30	10	AAEE	
COC(=O)[C@H](N)CC(=O)NCC#N	1913585475	WCKOKEXYRVRVJG-RXMQYKEDSA-N	185.183	-1.483	30	10	AAEE	
CNC(=O)[C@@H](C)N(C)C(=O)C#CCN	1916840191	XNEMESYZURIMHO-SSDOTTSWSA-N	197.238	-1.459	30	10	AAEE	
C[C@@H](C(=O)NO)[C@H](C)S(N)(=O)=O	1923719998	RCQOZZPUOXBQNH-DMTCNVIQSA-N	196.228	-1.195	30	10	AAEE	
N#CCCNC(=O)CNN	1930118922	USGPKSKMAHAZIU-UHFFFAOYSA-N	142.162	-1.520	30	10	AAEE	
CC#CCCNC(=O)[C@@H](N)CO	1931764500	GLJNTKFWYSNHAW-ZETCQYMHSA-N	170.212	-1.164	30	10	AAEE	
NC(=O)[C@@]1(O)CCN(CC#CCO)C1	1934374999	FZCNDZMICNUHCU-SECBINFHSA-N	198.222	-2.096	30	10	AAEE	
NCC#CC(=O)NC[C@@H]1[C@@H]2COC[C@@H]21	1957246262	XQKYPUXTRQMKMT-AYMMMOKOSA-N	194.234	-1.043	30	10	AAEE	
N#CCN1CC[C@@H]1[C@H](O)CO	2241830761	NYRHAGHXKVOTSF-RNFRBKRXSA-N	156.185	-1.063	30	10	AAEE	
C#CC(CO)(CO)N[C@H]1CN[C@H]1CC	2242289601	QULPHWILCGDNCQ-IUCAKERBSA-N	198.266	-1.317	30	10	AAEE	
N[C@H](C=O)[C@@H](O)[C@@H](O)CCO	33685625	JEDHRDQRQUAZDW-NGJCXOISSA-N	163.173	-2.383	30	10	AAEE	
CCOCCNC(=O)C(=O)NCC#N	36230222	MTZCUAQKHNKZFB-UHFFFAOYSA-N	199.210	-1.221	30	10	AAEE	
N/C(=N/C[C@@H](N)C(=O)O)NO	38476030	RPHCSGPGZUWMRV-UWTATZPHSA-N	162.149	-2.308	30	10	AAEE	
CN(C/C(N)=N/O)C(N)=O	45061219	VGXFTMFFTYMKTD-UHFFFAOYSA-N	146.150	-1.257	30	10	AAEE	
C/C(=N/O)C(=O)NCCNCCO	59181840	AZEMLGBQBSDHMD-POHAHGRESA-N	189.215	-1.465	30	10	AAEE	
CN(CC(=O)O)S(=O)(=O)CC#N	83913935	XQORVVGZCZOTFR-UHFFFAOYSA-N	192.196	-1.144	30	10	AAEE	
N#CCCN1C[C@H](O)[C@H](O)C1	86331918	YZSRYLQTXQSCOT-KNVOCYPGSA-N	156.185	-1.063	30	10	AAEE	
O[C@@H]1CO[C@@H]([C@@H]2CO2)[C@@H]1O	111476634	VWKXWEQODMADBM-MOJAZDJTSA-N	146.142	-1.494	30	10	AAEE	
CO/N=C/[C@@H](O)CO	144784994	TZOTURNLXUYTEM-FTXHYJFRSA-N	119.120	-1.028	30	10	AAEE	in-vitro
N#C[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	163621193	NNWGBANFKDPMSI-ULQPCXBYSA-N	189.167	-2.648	30	10	AAEE	
CC#CCNCCS(N)(=O)=O	165023352	FMGFQJBGLPTXKU-UHFFFAOYSA-N	176.241	-1.112	30	10	AAEE	
O=C(O)C[C@@]1(O)CC(=O)N(O)C1=O	216329966	HODRVXPDHLWMKG-LURJTMIESA-N	189.123	-1.660	30	10	AAEE	
CC(=O)N[C@H](C=O)[C@H](O)[C@@H](O)CO	220597804	GUCKZVCYFJZLCB-VQVTYTSYSA-N	191.183	-2.596	30	10	AAEE	
COC[C@H](O)CCN/C(N)=N/N	230183710	IAEZUXLMJVTWNH-RXMQYKEDSA-N	176.220	-1.838	30	10	AAEE	
C[C@H](C#N)C(=O)N1C[C@H](O)[C@H](O)C1	235417760	JHIIABIJGQPJPQ-QYNIQEEDSA-N	184.195	-1.290	30	10	AAEE	
C#CCON1C(=O)COCC1=O	306395179	GGTKCVUTHUWIEI-UHFFFAOYSA-N	169.136	-1.063	30	10	AAEE	
CON=C1CO[C@H](OC)[C@H](O)[C@H]1O	308207232	UJKSYEPFHKEUNP-XVMARJQXSA-N	191.183	-1.287	30	10	AAEE	
C=CCC(=O)NC(CN)CN	324511054	MULAIBDYEVZFSE-UHFFFAOYSA-N	157.217	-1.035	30	10	AAEE	
C#CCN(C)CCNC(=O)[C@H](C)ON	708683860	FTFTZWCOWQZQGS-QMMMGPOBSA-N	199.254	-1.054	30	10	AAEE	
NO[C@H](C(=O)NCC#CCO)C1CC1	717459200	KKKJDGMCNCNDQU-QMMMGPOBSA-N	198.222	-1.233	30	10	AAEE	
N=[C]C1=C=NC(=C2NC#CN2)NC1=N	885201705	BDOWYDWKVRQYDC-UHFFFAOYSA-N	185.170	-1.073	30	10	AAEE	
C[C@H](N[C@@H]1CNC(=O)C1)[C]1C#CNN1	885211267	YZNIJXZHRPTZEI-BQBZGAKWSA-N	193.230	-1.546	30	10	AAEE	
O=C1C[C@@H]([C-]2NC#CN2C2CC2)NN1	885591873	OBPOHSOGPRGLIA-ZETCQYMHSA-N	191.214	-1.145	30	10	AAEE	
C[C@@H](C=O)N(C)C(=O)[C-]1C#CN(C)N1	885767922	XMZDXDLKTLHKOU-ZETCQYMHSA-N	194.214	-1.025	30	10	AAEE	
CN1C#C[C-](C(=O)NC(C)(C)CN)N1	885815491	MLWOLEBXNKRVCA-UHFFFAOYSA-N	195.246	-1.217	30	10	AAEE	
C[C@@H](O)C(=O)N[C@@H](C#N)CO	1140739233	FQPZDYQAUOAZJD-UHNVWZDZSA-N	158.157	-1.632	30	10	AAEE	
N#C[C@@H](CO)NC(=O)CCCC(N)=O	1157962761	JBDCAPYYQITMDL-LURJTMIESA-N	199.210	-1.357	30	10	AAEE	
CC1(N)CN(S(=O)(=O)CC#N)C1	1238928328	PPOUJZKSDIAALQ-UHFFFAOYSA-N	189.240	-1.127	30	10	AAEE	
C=C[C@@H](N)[C@@H](O)c1nnnn1C	1880949965	GOWIDXKNNFIKLN-RFZPGFLSSA-N	169.188	-1.243	30	10	AAEE	
C=C[C@H](O)CN1CCNS1(=O)=O	1881285948	ZPKCFLQIILYWCP-LURJTMIESA-N	192.240	-1.317	30	10	AAEE	
C[C@@H](O)[C@H]1CCN1C(=O)C#CCN	1882400009	CVMXQVXJEQNRMM-HTQZYQBOSA-N	182.223	-1.070	30	10	AAEE	
C=C[C@@H](N)C(=O)N1CC(=O)N[C@@H](C)C1	1886070345	RWBPEGXZBTTZKF-NKWVEPMBSA-N	197.238	-1.153	30	10	AAEE	
C#C[C@@H](C)CNC(=O)[C@H](N)CC(N)=O	1889965760	IPJMHFSMYFETSA-RNFRBKRXSA-N	197.238	-1.425	30	10	AAEE	
C#C[C@]1(O)CCCN(C(=O)CO)C1	1917929913	NMMLEGKCZDOIHN-VIFPVBQESA-N	183.207	-1.035	30	10	AAEE	
CCN(O)C(=O)CNC(N)=O	1923553588	LTLKYELAPKAPQS-UHFFFAOYSA-N	161.161	-1.108	30	10	AAEE	
C#CCNC(=O)[C@@](C)(O)[C@@H](C)O	1923755957	NHFCOSCXTVMLFL-SVRRBLITSA-N	171.196	-1.132	30	10	AAEE	
OCC#CCN1CCC[C@](O)(CO)C1	1934386482	XTAOCBYZKCCXBF-SNVBAGLBSA-N	199.250	-1.199	30	10	AAEE	
CS(=O)(=O)CC[C@H](O)[C@@H](N)C#N	1951370366	BSHAZDJQAOLRDX-WDSKDSINSA-N	192.240	-1.367	30	10	AAEE	
CN(O)C(=O)C[C@@]1(O)CCNC1	1953514196	CRYDIUMJAMIFBS-ZETCQYMHSA-N	174.200	-1.052	30	10	AAEE	
C[C@@H](ON)C(=O)N(O)CC(=O)O	1953585508	DXMMNTYXPXKRBD-GSVOUGTGSA-N	178.144	-1.432	30	10	AAEE	
NC(=O)CC1CN(CC#CCO)C1	1954824603	BMZVQTVGLYRXPY-UHFFFAOYSA-N	182.223	-1.211	30	10	AAEE	
C[C@H](C#N)CN1CC(N)(C(N)=O)C1	1954869833	CXUMVRJSHISFQK-ZCFIWIBFSA-N	182.227	-1.356	30	10	AAEE	
N#CCC(=O)N1C[C@H]2C[C@H]1[C@@H](O)[C@@H]2O	1955541863	SMMQKTWLRFFTMC-HSLWUYEYSA-N	196.206	-1.147	30	10	AAEE	
C#C[C@]1(O)CCN(C[C@@H](N)[C@@H](C)O)C1	1957348724	AQJRMHCICZKHLW-BBBLOLIVSA-N	198.266	-1.236	30	10	AAEE	
C=C[C@H](O)CN1CC[C@@H]1[C@@H](O)CO	2241812051	WWSMHDPTOXVPMJ-YIZRAAEISA-N	187.239	-1.039	30	10	AAEE	
C#CC1(NC(=O)[C@H](N)CC(N)=O)CC1	2241866511	LOYRICHYQPQYJY-ZCFIWIBFSA-N	195.222	-1.529	30	10	AAEE	
O=[N+]([O-])/C(c1nnn[nH]1)=[N+](/[O-])O	13389080	BZYMLDNMHXQGII-UHFFFAOYSA-N	174.076	-1.878	30	10	AAEE	
N#Cc1ccnc(/C=N/N=C(N)N)n1	38584039	WDIQUMFYVFGPHX-UUILKARUSA-N	189.182	-1.044	30	10	AAEE	
OCC(CO)(CO)CS	59469650	SHPURXXQHTZDNE-UHFFFAOYSA-N	152.215	-1.121	30	10	AAEE	
C=C[C@@H](N)[C@@H](O)CO	75519412	QSZZICSHSSHTNY-UHNVWZDZSA-N	117.148	-1.147	30	10	AAEE	
Cn1cnc(C(=O)NO)n1	82124774	FCFVTYIPIULXJE-UHFFFAOYSA-N	142.118	-1.066	30	10	AAEE	
C#CC[C@H](N)C(=O)NC[C@H](C)O	83340002	UUYSWOFQIRZOMW-BQBZGAKWSA-N	170.212	-1.166	30	10	AAEE	
COCCC(=O)ONN	85495822	INOKGGBWWJJSSZ-UHFFFAOYSA-N	134.135	-1.056	30	10	AAEE	
CON/C(N)=N/[N+](=O)[O-]	104594348	WWSHTTRLPLGNNV-UHFFFAOYSA-N	134.095	-1.356	30	10	AAEE	
C[C@H](O)[C@H](O)[C@H](O)[C@H](F)C=O	111432704	SQTFKIKSQNCWGJ-BGPJRJDNSA-N	166.148	-1.374	30	10	AAEE	
C#CC[C@@H](N)C(=O)N1CCNCC1	128243147	USOTWWYOSHTHNN-MRVPVSSYSA-N	181.239	-1.231	30	10	AAEE	
CC(=O)N[C@@H](C)C[C@H](N)N=C(N)N	199336779	FJAHXYGWYQYLNZ-UJURSFKZSA-N	187.247	-1.541	30	10	AAEE	
C[C@H](N=C(N)N)[C@@H](N)N=C(N)N	231516593	NACDFMTZGCMSPO-HRFVKAFMSA-N	173.224	-2.794	30	10	AAEE	
BC#CC#CC#CN	237954720	GUJTTZFRVWJRNG-UHFFFAOYSA-N	100.917	-1.497	30	10	AAEE	
NC(=O)C1=CC(=O)C(=O)[C@@H](C(N)=O)O1	238565991	MWARREALQWOQDK-YFKPBYRVSA-N	198.134	-2.622	30	10	AAEE	
C[C@H]1C(=O)NC(=O)N1C[C@H](N)C#N	261047107	IUZDIPIVCKLGQO-CRCLSJGQSA-N	182.183	-1.222	30	10	AAEE	
Cn1nnc(/C=N/N)n1	306196217	VQHPYOYFIFXHIM-GORDUTHDSA-N	126.123	-1.497	30	10	AAEE	
C#CC(=O)N[C@@H]1CCS(=O)(=O)C1	306290028	OSTOTKVXLZOLFA-ZCFIWIBFSA-N	187.220	-1.077	30	10	AAEE	
N/N=C(\N)NC1COC1	306487152	YBXSVABICRHMKB-UHFFFAOYSA-N	130.151	-1.837	30	10	AAEE	
CN1CC(NC/C(N)=N/O)C1	306634403	VQOZRQMQZVUIHE-UHFFFAOYSA-N	158.205	-1.364	30	10	AAEE	
C#C[C@]1(O)[C@H]2OC[C@@]1(CO)O[C@H]2O	306991139	JVBIJHJKNITUPC-OSMVPFSASA-N	186.163	-2.171	30	10	AAEE	
Cn1nncc1/C=N/NC(N)=S	307305661	COUKEPNQQLBLOD-FARCUNLSSA-N	184.228	-1.018	30	10	AAEE	
C#CCONC(=O)CNC(=O)CN	308480463	NDCILEIAFJVFFH-UHFFFAOYSA-N	185.183	-2.258	30	10	AAEE	
NN=CC(C[C@H](O)[C@@H](O)CO)=NN	379344086	OGECYASTVTULPM-WDSKDSINSA-N	190.203	-2.650	30	10	AAEE	
C=C[C@H](NCCn1ncnn1)C(=O)O	390785715	OWLONXTYGFYBBQ-LURJTMIESA-N	197.198	-1.098	30	10	AAEE	
C#CCC(=O)NC[C@H](O)CC(=O)O	398385729	OWHNVXIJSDFLIK-ZCFIWIBFSA-N	185.179	-1.039	30	10	AAEE	
CN1CCNC[C@H]1C(=O)NCCC#N	686929492	XUWPTVPRRDAOKP-QMMMGPOBSA-N	196.254	-1.080	30	10	AAEE	
C[C@@H]1COC[C@H]1N=C1NC(=O)C(=O)N1	699846531	IVMQHZOVJZXSRO-RFZPGFLSSA-N	197.194	-1.377	30	10	AAEE	
C#CC(=O)NC[C@H](O)[C@H](C)O	717365569	MNWRZAPKOSFLMJ-WDSKDSINSA-N	157.169	-1.523	30	10	AAEE	
CN1CC[C@H](NCC#CCO)C1=O	717438809	WYMFAKVGCWHHNQ-QMMMGPOBSA-N	182.223	-1.198	30	10	AAEE	
C#C[C@@H](CO)NC(=O)CN(C)C(C)=O	718151113	PYMRPNDIHVNULI-QMMMGPOBSA-N	198.222	-1.425	30	10	AAEE	
C#CCNC(=O)CN1C#[N+]C(=C=N)N1	885535391	XSWMNBXNPPBFOG-UHFFFAOYSA-O	190.186	-1.064	30	10	AAEE	
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C#CCN(C)C(=O)CCNC(=O)CO	907681864	MEKVGPIIYLDIRL-UHFFFAOYSA-N	198.222	-1.423	30	10	AAEE	
C#CCN(C)C[C@H](C)NC(=O)C(N)=O	1322238314	SQLMLTHWWCZBRA-ZETCQYMHSA-N	197.238	-1.459	30	10	AAEE	
CCN(O)C(=O)[C@H](CN)CO	1880335900	MRTNIGQZALWFGW-RXMQYKEDSA-N	162.189	-1.209	30	10	AAEE	
C#C[C@@H](C)CNC[C@H](N)C(N)=O	1881249611	QENOUGPRCUPNNL-RQJHMYQMSA-N	169.228	-1.342	30	10	AAEE	
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C=C[C@@H](N)C(=O)N[C@H](CO)C(=O)O	1882533840	FCLFPDFJFNTMMK-RFZPGFLSSA-N	188.183	-1.939	30	10	AAEE	
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Cn1nnnc1C#CCOCCN	1882957983	BBZZTEINGMHKDC-UHFFFAOYSA-N	181.199	-1.463	30	10	AAEE	
C#C[C@@H](C)CN=C1NC(=O)C(=O)N1	1883239963	QCWZFBNJTBYVRQ-RXMQYKEDSA-N	179.179	-1.142	30	10	AAEE	
C#CC[C@H](NC(=O)CCO)C(=O)O	1883271535	BIYOFNTVZGRJEM-LURJTMIESA-N	185.179	-1.039	30	10	AAEE	
CC#CCC(=O)N1C[C@H](O)[C@H](O)C1	1884278039	XPHZICMKGZZZFC-OCAPTIKFSA-N	183.207	-1.036	30	10	AAEE	
C#CCNC(=O)CNC[C@H]1CCNC1	1887693846	LOMDIKOYKUVVCV-VIFPVBQESA-N	195.266	-1.065	30	10	AAEE	
N#CCN1CCNC[C@H]1CC(N)=O	1892119271	GLPALDCFQOARFP-SSDOTTSWSA-N	182.227	-1.341	30	10	AAEE	
C#CCNC(=O)C[C@@H](N)C(=O)OC	1913584072	LOOJNMAEFYGJTD-ZCFIWIBFSA-N	184.195	-1.374	30	10	AAEE	
C#CCN1C(=O)NC(=N)[C@H]1CN	1931200524	CIMOJSVOSYCWFC-RXMQYKEDSA-N	166.184	-1.051	30	10	AAEE	
C#CC[C@@H](CO)N[C@@H]1CNCCOC1	1931926143	CTURJSMRBMKVTR-VHSXEESVSA-N	198.266	-1.051	30	10	AAEE	
OCC#CCN=c1cc(CO)nc[nH]1	1955127721	DLQGFWJQPOTSFP-UHFFFAOYSA-N	193.206	-1.202	30	10	AAEE	
CCNCCNC(=O)C(=O)NCC#N	1957289034	CJHXRGQAAXAGJA-UHFFFAOYSA-N	198.226	-1.648	30	10	AAEE	
N#CCC(=O)N1CCNC[C@@H]1C(N)=O	1957289280	HIPJAAVIPYFRKS-ZCFIWIBFSA-N	196.210	-1.814	30	10	AAEE	
COC(=O)CNC(=O)[C@@H]1CO1	2065373369	KWLFLOPPKCORCD-BYPYZUCNSA-N	159.141	-1.326	30	10	AAEE	
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C#CCNC(=O)[C@H]1NCC[C@@H](O)[C@H]1O	2297143919	RGIAXADBYURYJQ-GJMOJQLCSA-N	198.222	-2.181	30	10	AAEE	
OC[C@@H]1O[C@@H](S)[C@@H](O)[C@@H](O)[C@@H]1O	4507571	JUSMHIGDXPKSID-GNFDWLABSA-N	196.224	-2.284	30	10	AAEE	
COCCN/C(=N/N)c1cn[nH]n1	87601945	JHNDZVZGFDEDBQ-UHFFFAOYSA-N	184.203	-1.339	30	10	AAEE	
C#CC[C@@H](N)c1nnc(N)n1N	128143012	FGXDFKOQUVJSGQ-SCSAIBSYSA-N	166.188	-1.403	30	10	AAEE	
C[C@@H](CCO)NC(=O)C(=O)NCC#N	133276334	CFSDOOYQXPTRPS-LURJTMIESA-N	199.210	-1.487	30	10	AAEE	
C=C[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H]1O	138298346	FVKKCTARYOKYJG-WCTZXXKLSA-N	187.195	-1.245	30	10	AAEE	
C=C[C@@H](NC=O)[C@@H](O)CO	138496003	GRYRABAFNHUWBR-RITPCOANSA-N	145.158	-1.360	30	10	AAEE	
CC(=O)N[C@H](C=O)[C@@H](O)[C@@H](C)O	238465431	WEAZSFVPLDDPCE-QXRNQMCJSA-N	175.184	-1.568	30	10	AAEE	
N#C[C@@H]1CCN2C(=O)CNC(=O)[C@@H]12	259783886	WUWLPUZGNHRGEX-CAHLUQPWSA-N	179.179	-1.143	30	10	AAEE	
OC[C@@H]1C[C@H](S)[C@H](O)[C@H](O)[C@@H]1O	306579180	WWOACYWPOPRNET-NEVCITSRSA-N	194.252	-1.620	30	10	AAEE	
CN(C[C@@H]1CO1)C(CO)CO	307886498	VSHVYDKFVTVBNA-SSDOTTSWSA-N	161.201	-1.330	30	10	AAEE	
COC(=O)[C-]1C#CC(=O)NN1	642833812	FWNBFVVASODEAR-UHFFFAOYSA-N	153.117	-1.671	30	10	AAEE	
C#CC[C@@H](N)[C@H](O)[C-]1NC#CN1C	642859525	KZSLXYOOFNXBSY-SFYZADRCSA-N	178.215	-1.359	30	10	AAEE	
C1#C[C](C/N=C2/NNC#S2)NN1	642871895	ZTRGSJXZZJYOKH-UHFFFAOYSA-N	180.216	-1.299	30	10	AAEE	
N#C[C@@H](C[C@H](O)CO)C(=O)O	695641069	NVUNHJAWIQIAHJ-UHNVWZDZSA-N	159.141	-1.046	30	10	AAEE	
C[C@H](C=O)N1C[C@H]2C(=O)NC(=O)[C@@H]2C1	698636524	KNBNYXHVYFLYLE-FSDSQADBSA-N	196.206	-1.222	30	10	AAEE	
C#C[C@@]1(O)CCN([C@H]2CCNC2=O)C1	707928869	OOOVHVUSRKHKFQ-WCBMZHEXSA-N	194.234	-1.055	30	10	AAEE	
C#C[C@]1(O)CCN(C(=O)C2CNC2)C1	708087973	FQCHTMSJMJCPCB-JTQLQIEISA-N	194.234	-1.198	30	10	AAEE	
Cn1cc(C#C[C@]2(O)CCNC2)nn1	708141508	RXGACRJRNGLQPO-VIFPVBQESA-N	192.222	-1.109	30	10	AAEE	
Cn1cnnc1CNC(=O)C#CCN	717527404	GHBMVSQZEFNXTF-UHFFFAOYSA-N	193.210	-1.607	30	10	AAEE	
N[C@@H](CN1C#CNN1)[C@H]1CCOC1	885408511	KPTJGDMVHOTVMI-YUMQZZPRSA-N	182.227	-1.407	30	10	AAEE	
C#C[C@@H](CO)NC1=NC#CNC1=C=N	885520266	BYSGETTUEUYQOU-ZETCQYMHSA-N	188.190	-1.377	30	10	AAEE	
C#CCONC(=O)[C@H](O)C(C)(C)O	912450435	RRZJMGQIDASSFI-LURJTMIESA-N	187.195	-1.201	30	10	AAEE	
C[C@@H]1CN(C(=O)[C@H](O)C=O)CCN1	1866358722	MQFVQIDGARFIEZ-RNFRBKRXSA-N	186.211	-1.634	30	10	AAEE	
C=C[C@@H](O)CO[C@H](CN)C(N)=O	1881282353	BDPMDQHIVCWZBD-PHDIDXHHSA-N	174.200	-1.638	30	10	AAEE	
C=C[C@@H](N)C(=O)N(C)[C@@H](C)C(N)=O	1882533732	CTWZKJNNTNAJAS-NTSWFWBYSA-N	185.227	-1.168	30	10	AAEE	
N#CCC(=O)NC1([C@H](O)CO)CC1	1882988374	IJJLYGWNPMZPDV-ZCFIWIBFSA-N	184.195	-1.098	30	10	AAEE	
CN=C(NN)NCc1nnc(O)o1	1883963215	MVVHOIOXZFAEOH-UHFFFAOYSA-N	186.175	-1.686	30	10	AAEE	
C[C@H](N)C#CC(=O)N[C@@H]1C[C@H]1CO	1889836861	ZBONFGSGHUPQER-BIIVOSGPSA-N	182.223	-1.166	30	10	AAEE	
C#CC1(O)CN(C(=N)NC)C1	1921805764	STTAQPRXFSLNCY-UHFFFAOYSA-N	153.185	-1.180	30	10	AAEE	
C[C@](O)(CN)C(=O)NO	1923442159	PSMZHDQTEBMTJB-BYPYZUCNSA-N	134.135	-1.799	30	10	AAEE	
CON=CC(=O)N1CNC(=O)C1	1923918685	JYRJCKYOGHKACL-UHFFFAOYSA-N	171.156	-1.466	30	10	AAEE	
N#CC[C@@]1(O)COC[C@H]1N	1930142247	SXKOOBXLQFCSAS-PHDIDXHHSA-N	142.158	-1.011	30	10	AAEE	
N#CCONC(=O)[C@H]1OCC[C@H]1CN	1930360485	AFSSIKDPXKCRTD-BQBZGAKWSA-N	199.210	-1.078	30	10	AAEE	
C#CCONC(=O)CC[C@H](O)CN	1953804544	AKQFKJKGZQTNCE-ZETCQYMHSA-N	186.211	-1.233	30	10	AAEE	
Cn1nnnc1CC1(C#N)CNC1	1953936046	HKVGLQJHHYPXGF-UHFFFAOYSA-N	178.199	-1.134	30	10	AAEE	
O=C1NC(=N[C@H]2C[C@H](O)C2)NC1=O	1954390762	UMSNLFFSXGCXEA-JPYJGEKTSA-N	183.167	-1.888	30	10	AAEE	
N#CC1CN(C(=O)[C@H](N)CC(N)=O)C1	1956215574	ZOMIMJVVOJPCLP-ZCFIWIBFSA-N	196.210	-1.829	30	10	AAEE	
C#CCN(CCO)Cc1nc(=O)o[nH]1	1957065974	UBXPTJUPLNRXLD-UHFFFAOYSA-N	197.194	-1.210	30	10	AAEE	
C#CC(CO)(CO)N[C@H]1CN[C@@H]1C	2242288086	DHUUCXYEYNONIN-SFYZADRCSA-N	184.239	-1.707	30	10	AAEE	
NC(N)=CC(=O)C=C(N)N	31949364	WDXHZSHLHQXPOW-UHFFFAOYSA-N	142.162	-1.927	30	10	AAEE	
C[C@@H](NC/C(N)=N/O)C(N)=O	70605623	RBGWISMYOIGMCE-GSVOUGTGSA-N	160.177	-1.804	30	10	AAEE	
N/N=C(/N)NC1CC(O)C1	84444898	BTHPTTHZXGMJAC-UHFFFAOYSA-N	144.178	-1.712	30	10	AAEE	
CN(C)C(=O)CN/C(N)=N/N	84864383	NJPLXEFVUNPKKF-UHFFFAOYSA-N	159.193	-2.147	30	10	AAEE	
C#CCN(C)C(=O)[C@@H]1C[C@@H](O)CN1	130007229	MWIFVQITGCLUON-SFYZADRCSA-N	182.223	-1.199	30	10	AAEE	
CN/C(=N/N)NCCC(N)=O	164646930	HUSSQVXVGGOICO-UHFFFAOYSA-N	159.193	-2.100	30	10	AAEE	
CC(=O)C1=C(O)[C@@H](CN)NC1=O	217404725	AQKQVXMQIYJHJQ-SCSAIBSYSA-N	170.168	-1.155	30	10	AAEE	
O=C(O)/C=C/C1=CC(=O)[C@H](O)[C@@H]1O	238705129	RKNWFOYVGFNOMG-FLPBZWPXSA-N	184.147	-1.142	30	10	AAEE	
COC(=O)C1=NNC(C#N)=NN1	261286624	XUPGVNQELNPBBX-UHFFFAOYSA-N	167.128	-1.497	30	10	AAEE	
C#CCN(C)C(=O)C(=O)NC	306359359	BSCSQLZPUNUBSU-UHFFFAOYSA-N	154.169	-1.176	30	10	AAEE	
CN1C[C@H](N/C(N)=N/N)CC1=O	306530304	JLTCHULUSGJFBU-SCSAIBSYSA-N	171.204	-2.005	30	10	AAEE	
CN(C(=O)CC#N)C(CO)CO	379322606	KEOPFIBSWPAHIR-UHFFFAOYSA-N	172.184	-1.288	30	10	AAEE	
C#C[C@@H](O)[C@H]1COCCN1	575532855	YKCDFARREODGLO-RNFRBKRXSA-N	141.170	-1.031	30	10	AAEE	
CN1NC#C/C1=C1/N=C(CO)NO1	642832942	GXUGQOQEMCBCJQ-FNORWQNLSA-N	180.167	-1.508	30	10	AAEE	
C#CCONC(=O)[C@@H]1CNCCN1C	686929395	WFHIFDMPPOHOLH-QMMMGPOBSA-N	197.238	-1.429	30	10	AAEE	
C#CCN(CC#CC)C[C@H](N)C(N)=O	688543109	LRQIQEOUXKKJQE-VIFPVBQESA-N	193.250	-1.243	30	10	AAEE	
CCOC[C@](C#N)(CN)NCCO	708727172	VCOMLFWMXSRBNI-MRVPVSSYSA-N	187.243	-1.174	30	10	AAEE	
O[C]1NC#CN/C1=N/C[C@@H]1CCN1	885199193	BTQPSXMVVJWILW-LURJTMIESA-N	179.203	-1.280	30	10	AAEE	
CN[C@H]([C]1C#CNN1)[C-]1NC#CN1C	885205610	RUVOVNVMKMYAPX-MRVPVSSYSA-N	189.222	-1.882	30	10	AAEE	
C#CC[C@H](N)C(=O)C1=C=NNN1C	885359486	FOESTVBAXRCEKF-LURJTMIESA-N	178.195	-1.175	30	10	AAEE	
C#CC(=O)N[C@@H](C)C1=C=[N+](C)NN1	885359692	QIRHBRLMUVBVCN-LURJTMIESA-O	179.203	-1.657	30	10	AAEE	
CCC1(O)CN(C(=O)[C-]2C#CON2)C1	885802583	FFHQQPLEBYPPCU-UHFFFAOYSA-N	195.198	-1.003	30	10	AAEE	
NC(=O)CCNC(=O)NCC#CCO	1471151860	FOIMRPLIOCCVMJ-UHFFFAOYSA-N	199.210	-1.843	30	10	AAEE	
CCNS(=O)(=O)NC(C#N)C#N	1880566440	BWVRJGAOCLMHFW-UHFFFAOYSA-N	188.212	-1.154	30	10	AAEE	
C[C@H](CC#N)NC(=O)[C@H](O)CN	1880597773	MHQSAAGMVPOGOJ-PHDIDXHHSA-N	171.200	-1.276	30	10	AAEE	
C#CCN(CCO)C(=O)[C@H](O)CN	1881777525	ZUSXQFRKLSGOQB-SSDOTTSWSA-N	186.211	-2.240	30	10	AAEE	
CC1(C(N)=O)CN(C(=O)C#CCN)C1	1914232011	KWFZFSQXCGOATO-UHFFFAOYSA-N	195.222	-1.718	30	10	AAEE	
CN(C(=O)C#CCN)C1CC(O)C1	1914581625	IDPUIFFFWVPCLP-UHFFFAOYSA-N	182.223	-1.070	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@@H](C)NC)C1	1917123926	FYTUMDJBZVGWJJ-SSDOTTSWSA-N	182.223	-1.199	30	10	AAEE	
N#CCONC[C@@H](N)C(N)=O	1930364218	TVZJXVNJVTVJKZ-SCSAIBSYSA-N	158.161	-2.156	30	10	AAEE	
CO[C@H](CN)C(=O)NOCC#N	1930368981	AAKAGFPFZZHEHD-RXMQYKEDSA-N	173.172	-1.469	30	10	AAEE	
C[C@@H](NOCC#N)C(N)=O	1930370779	ZJPHJXGOWMWFLY-SCSAIBSYSA-N	143.146	-1.095	30	10	AAEE	
CN1CCN(CC#CCO)[C@H](CO)C1	1934387057	JDRCPYZDPROZTI-JTQLQIEISA-N	198.266	-1.410	30	10	AAEE	
C#CCONC(=O)[C@@H]1COCCN1C	1934615031	WTSRFOOTHIHLHR-QMMMGPOBSA-N	198.222	-1.002	30	10	AAEE	
CO[C@@H](C#N)[C@@H](N)CS(C)(=O)=O	1952584703	VQPGDFHSNKXLBE-WDSKDSINSA-N	192.240	-1.103	30	10	AAEE	
C#CC(=O)C1(N)COC1	1953143568	QBXYRDQUMHXWPE-UHFFFAOYSA-N	125.127	-1.084	30	10	AAEE	
C#CC#CCNC(=N)NN	1953173285	KBKOCHLUXWUVJV-UHFFFAOYSA-N	136.158	-1.389	30	10	AAEE	
CON(CC#CCO)CC(=O)O	1953466109	VXWPZQDKXYLEHV-UHFFFAOYSA-N	173.168	-1.070	30	10	AAEE	
O=C1NC(=N[C@H]2C[C@@H]2CO)NC1=O	1954295952	MYSTYMRKOHGLFN-DMTCNVIQSA-N	183.167	-2.031	30	10	AAEE	
C#CCOCC(=O)N[C@@H](C#C)CO	1963834255	AERRSVSBIOYWPJ-QMMMGPOBSA-N	181.191	-1.254	30	10	AAEE	
N#C[C@]12CN(C(=N)NN)C[C@@H]1CCO2	2209929376	WRDYPMSJGAFPEU-XPUUQOCRSA-N	195.226	-1.001	30	10	AAEE	
NC[C@@](O)(C=O)CF	2241265809	CIBUYRACPFQKOP-SCSAIBSYSA-N	121.111	-1.155	30	10	AAEE	
OC[C@@H]1O[C@H]1[C@@H]1O[C@H]1CO	1717048	ZLJAPDAAIPZOTO-UNTFVMJOSA-N	146.142	-1.494	30	10	AAEE	
NC(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O	28630657	JRIOKBXQMHEJOZ-KLVWXMOXSA-N	193.155	-3.886	30	10	AAEE	
CN(CC(=O)NCCC#N)C1CNC1	85258007	NGOPIDDGOMXTBD-UHFFFAOYSA-N	196.254	-1.080	30	10	AAEE	
NNOC(=O)CCn1cncn1	85497311	ZOLXBGRNCUSTRH-UHFFFAOYSA-N	171.160	-1.410	30	10	AAEE	
CCN/C(=N\N)NN1CCOCC1	165584928	FMHHGJDKADTNAG-UHFFFAOYSA-N	187.247	-1.338	30	10	AAEE	
COC[C@@H](O)[C@H](O)CC=O	219147444	PJKJKVYFFSJEMU-PHDIDXHHSA-N	148.158	-1.056	30	10	AAEE	
O=C(CS)N1C[C@H](O)[C@H](O)C1	236572051	HOICJMOGYLRNQC-SYDPRGILSA-N	177.225	-1.520	30	10	AAEE	
O=C[C@H](O)[C@H](O)[C@@](O)(CO)C(=O)O	238689504	PRKVZASOQQRMMA-FKZODXBYSA-N	194.139	-3.285	30	10	AAEE	
C=CC[C@](N)(C(N)=O)C(=O)OC	238799791	LYXSRJVUECOBFN-ZETCQYMHSA-N	172.184	-1.082	30	10	AAEE	
C=C[C@@H](NC(CO)CO)C(=O)OC	300773004	BSILHMAEDSIQQU-SSDOTTSWSA-N	189.211	-1.343	30	10	AAEE	
C#C[C@H](O)[C@@H](O)[C@H](O)C=C	306503547	WFXISXILEQPPMZ-RRKCRQDMSA-N	142.154	-1.112	30	10	AAEE	
C#CC(=O)N1CC[C@@H](O)[C@@H](CO)C1	306964745	JGVJSYRTIVJARU-HTQZYQBOSA-N	183.207	-1.179	30	10	AAEE	
C#CC(=O)N1CC[C@H](O)[C@H](CO)C1	306964748	JGVJSYRTIVJARU-YUMQZZPRSA-N	183.207	-1.179	30	10	AAEE	
CN/C(=N\N)NCc1cncn1C	307334589	AYQURPUMOPDQBP-UHFFFAOYSA-N	182.231	-1.041	30	10	AAEE	
C#CC[C@H](N)C(=O)NC1CN(C)C1	307624878	JASHAOHDROQWQP-QMMMGPOBSA-N	181.239	-1.233	30	10	AAEE	
CC(=NN)[C@@H]1C(=O)NC(=O)N(C)C1=O	383545693	BAIJZSMGLFIBIZ-SCSAIBSYSA-N	198.182	-1.355	30	10	AAEE	
C=C[C@@H](O)C(=O)N1CC(C)(C(N)=O)C1	616453302	BTHFNGXZQHRXBQ-ZCFIWIBFSA-N	198.222	-1.133	30	10	AAEE	
C#CC(=O)N[C@@H](C#C)CO	642870544	KCFZBUCRLZGCPR-LURJTMIESA-N	137.138	-1.270	30	10	AAEE	
C=C[C@@H](CO)N1C(=O)COCC1=O	717432349	WRROFDCMONQWGW-LURJTMIESA-N	185.179	-1.081	30	10	AAEE	
Cn1nnnc1[C@H](NN)[C]1NC#CN1	885210575	XWNCJZQATMMIEH-SCSAIBSYSA-N	193.194	-2.685	30	10	AAEE	
C1#CN2CCN(CC3CNC3)C[C-]2N1	885608074	QJYUDWIRPJPUJC-UHFFFAOYSA-N	191.258	-1.166	30	10	AAEE	
CN(CC#N)C[C@H]1NC(=O)N(C)N1	953067756	VMCMOSKGNTUBQN-LURJTMIESA-N	183.215	-1.073	30	10	AAEE	
CN(CC#N)CCN(C)C(=O)C(N)=O	1568494653	JGKUECPIUNKICB-UHFFFAOYSA-N	198.226	-1.615	30	10	AAEE	
C=CCS(=O)(=O)N[C@H](CN)CO	1880911363	CYHTXNPXCPULCX-ZCFIWIBFSA-N	194.256	-1.589	30	10	AAEE	
C=C[C@@H](N)C(=O)NC[C@H](O)C(N)=O	1882534212	JVWQKNNNVNVLRY-UHNVWZDZSA-N	187.199	-2.538	30	10	AAEE	
C#C[C@H](N)COc1nc(=N)[nH]n1C	1883788216	NUOHGDIZXWLNKN-YFKPBYRVSA-N	181.199	-1.433	30	10	AAEE	
CC#CCC(=O)N[C@H](CO)C(=O)O	1884277152	HTGGVJRVXLACGW-ZCFIWIBFSA-N	185.179	-1.039	30	10	AAEE	
N#CCNC(=O)C(=O)NC[C@@H]1CCO1	1888005617	FRKXQJLTHSHBOB-LURJTMIESA-N	197.194	-1.469	30	10	AAEE	
CN=C1NC(=O)[C@H](C2[C@@H]3COC[C@@H]23)N1	1890158407	FWMFRBTYZBEVEC-XAHCXIQSSA-N	195.222	-1.047	30	10	AAEE	
CC#CCN1C[C@H](O)[C@H](O)[C@H]1C(=O)O	1899671677	KLIUIBOXLBCZTO-FXQIFTODSA-N	199.206	-1.500	30	10	AAEE	
C#CCCOC(=O)[C@@H]1NC[C@@H](O)[C@@H]1O	1899671829	MPZFFYUMBGKGTK-PRJMDXOYSA-N	199.206	-1.754	30	10	AAEE	
C=C1COC[C@@H]1NC1=NC[C@@H](O)CN1	1918869917	XIJYCBMFFXQWLZ-QMMMGPOBSA-N	197.238	-1.149	30	10	AAEE	
C#CC[C@@H](N)C(=O)N1C[C@](C)(O)CO1	1930276978	KCBYAGFQZXYCFR-APPZFPTMSA-N	198.222	-1.138	30	10	AAEE	
C#CCN(CCO)C(=O)CNC	1933469525	RRCCGKNWMCPSMD-UHFFFAOYSA-N	170.212	-1.340	30	10	AAEE	
OCC#CCN1CCOC[C@H](O)C1	1934386617	YPBZNQCXDJGVEZ-SECBINFHSA-N	185.223	-1.325	30	10	AAEE	
O=C(O)[C@@]1(OCC#CCO)CCNC1	1934391121	IMPUYGXQYZSAMZ-SECBINFHSA-N	199.206	-1.185	30	10	AAEE	
CO[C@@H]1CN(C)C[C@H]1NCC#CCO	1934395164	IIHMNYNDCNMVBI-NXEZZACHSA-N	198.266	-1.099	30	10	AAEE	
C#C[C@H](O)[C@H]1CN2CCN1CC2	1934628844	WLKLJKRCWXAFGF-BDAKNGLRSA-N	166.224	-1.020	30	10	AAEE	
N[C@@H](C(=O)NO)[C@H]1CCCO1	1953335786	FJFTZVIRBBCLPK-RFZPGFLSSA-N	160.173	-1.002	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H](N)[C@H](C)O	1954254015	XCQBTKNZSNDOHR-ACZMJKKPSA-N	186.211	-2.195	30	10	AAEE	
N#CCNC(=O)CN1C[C@H]2[C@H](N)[C@H]2C1	1956126522	KTDCGJDSZNEVAH-QMSLJYSESA-N	194.238	-1.485	30	10	AAEE	
C#CC(CO)(CO)N=c1nc(C)[nH]o1	2242281103	PEIRGEZBTLQHDC-UHFFFAOYSA-N	197.194	-1.432	30	10	AAEE	
C[C@H](NS(C)(=O)=O)/C(N)=N\O	40376529	REWIXQZUCWFTKP-VKHMYHEASA-N	181.217	-1.330	30	10	AAEE	
C#C[C@@](C)(O)[C@H](N)CO	104646253	MBNMRWNTAKFDLK-PHDIDXHHSA-N	129.159	-1.310	30	10	AAEE	
O=C(O)/C(=N\O)C(=O)NO	212077127	KXZSUTOEDPUNOL-RJRFIUFISA-N	148.074	-1.593	30	10	AAEE	
C=CCNCC(=O)N[C@H]1CNC(=O)C1	229095964	PIMAURLTEVUMFD-SSDOTTSWSA-N	197.238	-1.233	30	10	AAEE	
C#C[C@@H](CC)NC(=O)[C@H](N)CC(N)=O	229986594	FGGGHFFUUWLOSN-NKWVEPMBSA-N	197.238	-1.283	30	10	AAEE	
C/C(=N\NC(=N)N)C(N)=O	238029589	URTJWXPVNLRSLF-KRXBUXKQSA-N	143.150	-1.669	30	10	AAEE	
COCC#C[C@@H](O)CO	238395902	KIAXFNCNBKCJGI-ZCFIWIBFSA-N	130.143	-1.011	30	10	AAEE	
C=C[C@H](NC[C@@H](O)CO)C(=O)OC	301051003	TUNMUGCVSIKVLJ-RQJHMYQMSA-N	189.211	-1.343	30	10	AAEE	
O=C(Cn1cnnn1)NO	306488337	KGNKINYUOAVFSL-UHFFFAOYSA-N	143.106	-1.822	30	10	AAEE	
CN(O)C(=O)[C@H]1COCCN1	306777943	NZDWHPHOICQVSM-RXMQYKEDSA-N	160.173	-1.178	30	10	AAEE	
C/N=C(\NC)NCCc1nnn[nH]1	307193387	GJOQIIQLTXCXIQ-UHFFFAOYSA-N	183.219	-1.463	30	10	AAEE	
C[C@H](C#N)NC(=O)c1nnn(C)n1	575519145	GFLHTNPDIXUAMV-SCSAIBSYSA-N	180.171	-1.148	30	10	AAEE	
C#CCN(CC#C)C[C@@H](N)C(N)=O	688568888	LDBPQHCBQSUFKQ-MRVPVSSYSA-N	179.223	-1.633	30	10	AAEE	
C#C[C@@]1(O)CCCN(C[C@H](O)CO)C1	708114988	CPTGSVKNMLCGRC-VHSXEESVSA-N	199.250	-1.200	30	10	AAEE	
C#C[C@]1(O)CCN(C(=O)C(=O)OC)C1	708121379	CCTHUYBOZMCQIM-VIFPVBQESA-N	197.190	-1.244	30	10	AAEE	
CN1CC[C@@H]1CNCC(=O)NCC#N	712606680	NPWUGKDEXBIGJO-MRVPVSSYSA-N	196.254	-1.080	30	10	AAEE	
NCC#CC(=O)NCC1(CO)CC1	717433372	RKJKQTHYSJOQOL-UHFFFAOYSA-N	182.223	-1.163	30	10	AAEE	
NCC#CC(=O)OC[C@H]1CCC(=O)N1	717449865	VNFFMLAUFLOZMV-SSDOTTSWSA-N	196.206	-1.230	30	10	AAEE	
NCC#CC(=O)NC[C@H]1COCCO1	717564762	YOPGXRICLUHSSI-QMMMGPOBSA-N	198.222	-1.520	30	10	AAEE	
C#CC[C@H](CO)NCCN	717741763	XZFWMNJZLLIQGG-SSDOTTSWSA-N	142.202	-1.081	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H](N)CC(N)=O	718152056	WNTAJISWJIOANE-PHDIDXHHSA-N	199.210	-2.701	30	10	AAEE	
O[C@@H](C[n+]1cc[nH]c1)C1=[S+]C=NC1	725596523	FKRKOZGDBHKXIU-ZETCQYMHSA-O	197.263	-1.040	30	10	AAEE	
C#CCN(CC#C)C(=O)CNC(N)=O	765130405	FBUWXWPIBYYFHV-UHFFFAOYSA-N	193.206	-1.250	30	10	AAEE	
CCN1C#CN[C]1[C@H](O)[C-]1NC#CN1	885206302	KTMCYLZNWPQXJX-SSDOTTSWSA-N	190.206	-1.719	30	10	AAEE	
CCCN1C(=O)CN[C@@H]1[C]1C#CNN1	885210889	NZERUHQWWZUEQZ-VIFPVBQESA-N	193.230	-1.245	30	10	AAEE	
NC1=C(N2CC[C@@H](O)C2)C#CN[C]1O	885213070	IURFZINXZARDDY-ZCFIWIBFSA-N	194.214	-1.351	30	10	AAEE	
CC1(NC(=O)CN2NC#CN2)CC1	885375603	CULCQJRNVOLUSM-UHFFFAOYSA-N	180.211	-1.102	30	10	AAEE	
CC(C)(N)C1=C=[N+](CC(N)=O)NN1	885429618	UGXQUGNECYNZOE-UHFFFAOYSA-O	184.223	-2.202	30	10	AAEE	
C[C@H](O)[C@H](C)NC(=O)[C-]1C#CON1	885449485	HPLBJANVTPNMRE-WDSKDSINSA-N	183.187	-1.100	30	10	AAEE	
C#CCS[C@H]1NN[C@H]2NCNN12	952959977	XWYXUAZGXHIIOT-RITPCOANSA-N	185.256	-1.605	30	10	AAEE	
CN1C(=O)NN[C@@H]1CNC(=O)CC#N	953028865	SXHIRYYEDMZFAS-YFKPBYRVSA-N	197.198	-1.498	30	10	AAEE	
C#CCNC(=O)Cn1c(O)nnc1O	1290034549	HRZKGHZTNHWURF-UHFFFAOYSA-N	196.166	-1.561	30	10	AAEE	
C#CCN[C@@H](CO)CNC(C)=O	1485966667	YWQHOHYZMKKTMT-MRVPVSSYSA-N	170.212	-1.294	30	10	AAEE	
C=C1CCN(C[C@@H]2NC[C@@H](O)[C@H]2O)C1	1877844251	IFMAQVDFUDXCKK-AEJSXWLSSA-N	198.266	-1.058	30	10	AAEE	
C[C@@H](C=O)N1CC2(CNC(=O)N2)C1	1882006205	FUMIONFXPFUQFY-LURJTMIESA-N	183.211	-1.059	30	10	AAEE	
C#CC#CC1CN([C@@H]2CNC[C@@H]2O)C1	1887352919	GTBVQULGKMPIRH-MNOVXSKESA-N	190.246	-1.113	30	10	AAEE	
C#CCNC(=O)CN[C@H](C)C1CNC1	1887693056	FDXABHDPGIGXJF-MRVPVSSYSA-N	195.266	-1.067	30	10	AAEE	
O=C(NCCC#CCO)c1nn[nH]n1	1892480882	XNWICZUXBSIARK-UHFFFAOYSA-N	195.182	-1.685	30	10	AAEE	
O=C1C[C@@H](O)CN1CCC#CCO	1892485924	ULHHWOKDUDTRKR-MRVPVSSYSA-N	183.207	-1.035	30	10	AAEE	
CN=C(NC)N1C[C@H](O)[C@@H](O)C1	1921769047	GGYAGBBAFPIUOZ-WDSKDSINSA-N	173.216	-1.771	30	10	AAEE	
CNC(=O)[C@@H](O)CNCCC#N	1923861148	GKCDXLAWLHUEHS-LURJTMIESA-N	171.200	-1.403	30	10	AAEE	
CN=C(NOCC(N)=O)NC1CC1	1923972934	JCIODSXWUJRIRE-UHFFFAOYSA-N	186.215	-1.269	30	10	AAEE	
CCN=C(NN)N[C@H]1CC(=O)NC1=O	1932168661	CUMCDFHLLAPRCD-BYPYZUCNSA-N	199.214	-2.170	30	10	AAEE	
OCC#CCO[C@H]1CNCCOC1	1934401379	PSTZJSHBFALEAU-VIFPVBQESA-N	185.223	-1.013	30	10	AAEE	
O=C1CN(C[C@H]2CO2)CC(=O)N1	1951329909	WRPCKCUUALIZMF-YFKPBYRVSA-N	170.168	-1.656	30	10	AAEE	
N#CC1([C@@H](O)Cn2cnnn2)CNC1	1952460966	CEKRRIKPFKDDHE-LURJTMIESA-N	194.198	-1.853	30	10	AAEE	
N#C[C@H]1C[C@]1(N)c1nn[nH]n1	1953022410	UEPLIKZWSZUPFV-NQXXGFSBSA-N	150.145	-1.103	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H](N)C1COC1	1955599855	BMBAIRHYSQIMMS-JGVFFNPUSA-N	198.222	-1.930	30	10	AAEE	
N#CCCNC(=O)C[C@H]1CNC[C@@H]1O	1957226032	LQFCGBVEWGETJU-YUMQZZPRSA-N	197.238	-1.013	30	10	AAEE	
CN1C(=O)CC(=O)N(CC=O)C1=O	2241379702	OOECLYVNXQRCDU-UHFFFAOYSA-N	184.151	-1.004	30	10	AAEE	
C=C[C@H](CO)NC(=O)[C@@H]1C[C@@H]1C(N)=O	2241522179	CKMASVCXDPZHDV-DSYKOEDSSA-N	198.222	-1.229	30	10	AAEE	
C#C[C@@H](CO)NCCNC	2241992283	IANQLPRTYZACOL-ZETCQYMHSA-N	142.202	-1.211	30	10	AAEE	
CN(O)C(=O)C1CS(=O)(=O)C1	2242412953	QJFUCFCPKGQZGP-UHFFFAOYSA-N	179.197	-1.121	30	10	AAEE	
Cn1cnc([N+](=O)[O-])c1/C(N)=N/N	38803759	BVHYYRINOAINSA-UHFFFAOYSA-N	184.159	-1.093	30	10	AAEE	
C[C@H](C#N)N1CCNC[C@@H]1C(N)=O	84024342	HCIRUJHMPYOREB-RNFRBKRXSA-N	182.227	-1.342	30	10	AAEE	
C[C@@H](NC[C@H](O)CO)/C(N)=N/O	85249669	HFXLLNJVAIFEQR-UHNVWZDZSA-N	177.204	-1.936	30	10	AAEE	
O[C@H]1[C@@H]2O[C@H]2[C@H]2CO[C@@H]1O2	100947081	NDCSJPPJAVCLMI-QBFJYBIGSA-N	144.126	-1.130	30	10	AAEE	
C[C@@H]1O[C@H](O)[C@H](O)[C@]1(O)C=O	104887693	PSLNNVPHIJQGRF-BXKVDMCESA-N	162.141	-1.986	30	10	AAEE	
COC(=O)C(=O)/C=C(/N)CO	117698309	KFWICTDEOIVAFS-DUXPYHPUSA-N	159.141	-1.437	30	10	AAEE	
C#CC[C@H](N)C(=O)N[C@@H](C)C(N)=O	158833305	HODZMUDURFCWOI-WDSKDSINSA-N	183.211	-1.673	30	10	AAEE	
N#C[C@@H]1C=C[C@H](O)[C@H](O)[C@@H]1O	209364336	ARFAUENIPAXELJ-YTLHQDLWSA-N	155.153	-1.221	30	10	AAEE	
NC(N)=N/C(N)=N/C[C@@H](O)C1CC1	215925746	DTFHVFIDYNYVGB-RXMQYKEDSA-N	185.231	-1.655	30	10	AAEE	
N#CCN1C(=O)C[C@@H](N)C1=O	216248873	JFWKDNJDJFKBSH-SCSAIBSYSA-N	153.141	-1.404	30	10	AAEE	
C[C@@H](C#N)NC[C@@H](O)C(N)=O	228705086	IMRFOLDZADNGCL-CRCLSJGQSA-N	157.173	-1.666	30	10	AAEE	
NC(=O)O[C@H]1O[C@H]1P(=O)(O)O	238609260	ZHWINRAIADGPHC-NCGGTJAESA-N	183.056	-1.058	30	10	AAEE	
NC1=NC(=S)N=C(N)C1=NO	238616475	WCUSPSRIHNMVDL-UHFFFAOYSA-N	171.185	-1.171	30	10	AAEE	
O=C[C@H]1C[C@@H](O)C(=O)O1	238687332	MSSQJCOORZXKGK-QWWZWVQMSA-N	130.099	-1.138	30	10	AAEE	
N[C@@H](C=O)[C@@H]1OC[C@@H](O)[C@H]1O	306866247	NSVUVCYTBSRSSB-KCDKBNATSA-N	161.157	-2.367	30	10	AAEE	
CN(CC#N)C(=O)CO	307708681	JUAQFLSWWDUGDU-UHFFFAOYSA-N	128.131	-1.039	30	10	AAEE	
CC[C@H]([C@H](O)C=O)[C@@H](O)[C@H](O)CO	308117840	XLRMZKUYIOCWFI-WCTZXXKLSA-N	192.211	-1.714	30	10	AAEE	
C#CC[C@@H](NS(N)(=O)=O)C(N)=O	388490076	GEORYIWZPLVTDG-SCSAIBSYSA-N	191.212	-2.343	30	10	AAEE	
NCCC(=O)NCC#CCO	717464176	KTMNOUKBDMRLIJ-UHFFFAOYSA-N	156.185	-1.553	30	10	AAEE	
C#CC[C@@H](CO)NC(=O)[C@@H](C)ON	717792612	AGUUZYRVZQVZDR-RQJHMYQMSA-N	186.211	-1.234	30	10	AAEE	
C#CC[C@@H](CO)N[C@H](CN)COC	717841272	QGSXNRJIWNAUOH-DTWKUNHWSA-N	186.255	-1.066	30	10	AAEE	
C#CC[C@H](O)CNC(=O)[C@H](C)ON	717897467	CFDTUMCIPYYWGO-BQBZGAKWSA-N	186.211	-1.234	30	10	AAEE	
Nc1c[nH]n[n+]1C[C@H]1C=N[S+]=N1	725603314	SZNTUVXDOOBNJU-SCSAIBSYSA-O	184.228	-1.086	30	10	AAEE	
N[C@H]([C]1NC#CS1)[C-]1NC#CN1	885199163	ANGQBHNCQNFFPR-YFKPBYRVSA-N	178.220	-1.341	30	10	AAEE	
C[C@@H](N[C@H]1CONC1=O)[C]1C#CNN1	885215152	BGFHTEZAIKXFAE-VDTYLAMSSA-N	195.202	-2.005	30	10	AAEE	
CNNC[C-]1NC#CN1C	885228823	WZUNNRXWFFNYLV-UHFFFAOYSA-N	139.182	-1.347	30	10	AAEE	
CN(O)C(=O)[C-]1C#CC(=O)NN1	885304760	CQAQTCDLBJABSJ-UHFFFAOYSA-N	168.132	-1.996	30	10	AAEE	
CN(C1=NC(=C=N)NC#C1)C1CNC1	885543281	ZSVWIDFBAZJNPS-UHFFFAOYSA-N	189.222	-1.058	30	10	AAEE	
CN1C#CN[C-]1CNS(N)(=O)=O	885562585	IEBQGBZOIWVCNK-UHFFFAOYSA-N	189.220	-2.278	30	10	AAEE	
O=C(N[C@H]1CCCNC1)[C-]1C#CON1	885753096	DHPGMKFVJSTTRZ-ZETCQYMHSA-N	194.214	-1.118	30	10	AAEE	
CN1C#C[C-](C(=O)N(C)CC(=O)O)N1	885841198	HEMDILFRQSKRRV-UHFFFAOYSA-N	196.186	-1.528	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H](C)CC(N)=O	1882533552	AREGNVANHMHFIP-PHDIDXHHSA-N	185.227	-1.120	30	10	AAEE	
N#CCNC(=O)C(=O)N[C@@H]1C[C@@H]1F	1882869739	XSNVMJYHGQBWFY-CRCLSJGQSA-N	185.158	-1.147	30	10	AAEE	
NCC#CCNC(=O)[C@H]1[C@H]2COC[C@H]21	1884809620	DPKBTADLEWPWQJ-AYMMMOKOSA-N	194.234	-1.043	30	10	AAEE	
C[C@H](N)C#CC(=O)N[C@H]1CNC(=O)C1	1889816424	JVMBNPHBQUUVTP-NKWVEPMBSA-N	195.222	-1.658	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@H]2C[C@H]2CN)C1	1917120213	IKCVPJRAYMHLMO-YUMQZZPRSA-N	194.234	-1.212	30	10	AAEE	
N#C[C@]1(NCCCO)COC[C@H]1N	1930129588	DACZSYSNTSIWPN-SFYZADRCSA-N	185.227	-1.422	30	10	AAEE	
C#CCN(CC)C(=O)[C@@H](N)CO	1931764534	HAVBOBZDTFIFMU-ZETCQYMHSA-N	170.212	-1.212	30	10	AAEE	
NCC#CC(=O)N1CC(N2CCC2)C1	1932054412	KUDIAAWSSXJFIH-UHFFFAOYSA-N	193.250	-1.135	30	10	AAEE	
O=C(NO)[C@H]1CCNO1	1932845460	RCJTVMAMNRAXGA-GSVOUGTGSA-N	132.119	-1.215	30	10	AAEE	
CN=C(NN)N1CCC12COC2	1953699345	DPQFLPWZZCBUBP-UHFFFAOYSA-N	170.216	-1.090	30	10	AAEE	
CC[C@@H](C#N)C(=O)NC[C@H](N)CO	1954211233	LGVVWXHZPCEXRX-BQBZGAKWSA-N	185.227	-1.028	30	10	AAEE	
C[C@H](CO)C(=O)N1CCNC[C@@H]1C#N	2241244443	DYALQIBBIZCJNA-SFYZADRCSA-N	197.238	-1.061	30	10	AAEE	
NC(N)=NC[C@@H]1C[C@]1(N)C(=O)O	34112434	UKJXPTCZTCDPQL-BBIVZNJYSA-N	172.188	-1.938	30	10	AAEE	
C#CCN1C(=O)NC(=O)C1=O	36333679	LCZUTAOMRIUINI-UHFFFAOYSA-N	152.109	-1.302	30	10	AAEE	
C#CC[C@H](N)C(=O)NCC(=O)OC	83340886	KFHQGOISCOBTOP-LURJTMIESA-N	184.195	-1.374	30	10	AAEE	
C[C@@H](O)[C@H]([C@H](O)[C@@H](O)C=O)N(C)C	118361886	STXNCBHYBSOZHP-ULAWRXDQSA-N	191.227	-1.782	30	10	AAEE	
N/N=C(/NCCCC(N)=O)NC1CC1	165095192	LPXFRNFMEMQLHB-UHFFFAOYSA-N	199.258	-1.177	30	10	AAEE	
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C#CCC(=O)[C@H](O)[C@H]1CNCCO1	1883940247	DHXAJRPHABJSRT-BDAKNGLRSA-N	183.207	-1.072	30	10	AAEE	
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CC#CC(=O)[C@]1(O)COC[C@H]1N	1930138274	OWEGIPLZCUPUMB-SVRRBLITSA-N	169.180	-1.333	30	10	AAEE	
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C#CC1(O)CN([C@H]2C[C@H](N)C[C@@H]2O)C1	1956361901	OMLOOMJADFQNTQ-CIUDSAMLSA-N	196.250	-1.483	30	10	AAEE	
C#CCS(=O)(=O)CC(=O)NC	75492817	GTARCEVBJVUTBM-UHFFFAOYSA-N	175.209	-1.220	30	10	AAEE	
O/N=C1C(=N/O)/[C@H](O)[C@H]/1O	100012333	AMKYEGANWAQCJT-WJPPGCGTSA-N	146.102	-1.618	30	10	AAEE	
O=CC[C@@H](O)C[C@@H](O)CO	111441009	HNPRLDIJKHZNSL-PHDIDXHHSA-N	148.158	-1.320	30	10	AAEE	
CN/C(=N\N)N[C@H]1CC(=O)N(C)C1=O	164738279	RQRXMZWUPAUUTQ-BYPYZUCNSA-N	199.214	-2.218	30	10	AAEE	
C#C[C@@H](C)NC[C@@H](O)C(N)=O	228693335	SUJGMHMCDGFDST-PHDIDXHHSA-N	156.185	-1.556	30	10	AAEE	
C[C@@H](C#N)NC(CO)(CO)CO	235506943	WSILTGXBGLWYNF-LURJTMIESA-N	174.200	-1.796	30	10	AAEE	
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N#CCNC(=O)CC1=NNC(=O)C1	306330910	FBSJJFFFPPCYIB-UHFFFAOYSA-N	180.167	-1.108	30	10	AAEE	
Cn1ncc(/C=N/NC(N)=S)n1	306410432	LHFJMJWFDFCZQE-FARCUNLSSA-N	184.228	-1.018	30	10	AAEE	
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C#CCNC(=O)CC(=O)NCCO	308155898	AUBGFVOZVLVGHR-UHFFFAOYSA-N	184.195	-1.766	30	10	AAEE	
C=CC[C@H](CO)NC1=NC(=O)C(=O)N1	320308087	UTVDTJWDBYMGFO-RXMQYKEDSA-N	197.194	-1.475	30	10	AAEE	
O=C(O)[C@H](CO)/N=C\[C@@H](O)CO	387735955	UMWJBKHYVBAHRE-CMGOGQIWSA-N	177.156	-2.144	30	10	AAEE	
C=C[C@H](C)ONC[C@@H](N)C(N)=O	401083640	XNCVPGRIBCRBET-NTSWFWBYSA-N	173.216	-1.105	30	10	AAEE	
C#CCC(=O)N1CC(O)(C(=O)OC)C1	714491153	OHBRTGYRWDOHOK-UHFFFAOYSA-N	197.190	-1.244	30	10	AAEE	
CN(CC=O)C(=O)CS(C)(=O)=O	714631131	IZKGBXQVUIRLLN-UHFFFAOYSA-N	193.224	-1.312	30	10	AAEE	
C#CC[C@H](COC)NC[C@@H](N)C(N)=O	716838573	JVWZSVTYBZTDKB-HTQZYQBOSA-N	199.254	-1.573	30	10	AAEE	
CC(=O)NCCNCC#CCO	717552896	GAMXLKUIRNAVDE-UHFFFAOYSA-N	170.212	-1.292	30	10	AAEE	
C#C[C@@H](CO)N[C@H](COC)C(=O)O	718163316	FKAWAKYRLWQKBJ-NKWVEPMBSA-N	187.195	-1.330	30	10	AAEE	
N[C@H]1CCN(C(=O)C[C-]2C#CON2)C1	725469539	ALMCGHPEEYELQZ-ZETCQYMHSA-N	194.214	-1.036	30	10	AAEE	
O=C(NC[C]1C#CNN1)[C@@H]1CCN1	885199505	QIVVZDABLQEBQZ-ZETCQYMHSA-N	179.203	-1.935	30	10	AAEE	
CN1C#C[C-](C[C@@H]2CNCCN2)N1	885382206	IJECPDBUDAMRPO-SECBINFHSA-N	179.247	-1.119	30	10	AAEE	
C[C@@H](CC#N)NC(=O)C1=C=[N+](C)NN1	885615210	ARTJPVBREALNHS-LURJTMIESA-O	194.218	-1.377	30	10	AAEE	
C[N+]1=C=C(C(=O)[C@H]2COC[C@@H]2N)NN1	885802864	UNMZYHVRDVPIMV-WDSKDSINSA-N	197.218	-2.252	30	10	AAEE	
CN(C)[C@@H]1CN(CC#CCO)C[C@@H]1O	1877241356	QOGSVPIOGUSCDO-ZJUUUORDSA-N	198.266	-1.411	30	10	AAEE	
C=C[C@@H](N)C(=O)NCCO	1880051690	RNEKKWXWMIDMDA-RXMQYKEDSA-N	144.174	-1.392	30	10	AAEE	
C#CCCC(=O)N[C@@H](CN)CO	1880911431	KVDWMTQHUKWDSH-ZETCQYMHSA-N	170.212	-1.164	30	10	AAEE	
C#CCNC(=O)[C@@H]1NCC[C@H](O)[C@@H]1O	1886188971	RGIAXADBYURYJQ-RNJXMRFFSA-N	198.222	-2.181	30	10	AAEE	
C=C(CO)C(=O)NOCCCO	1923793457	SUVAIPZFIXPADZ-UHFFFAOYSA-N	175.184	-1.035	30	10	AAEE	
C=C(CNCCn1cnnn1)C(=O)O	1928855453	ULQKZBYAYDEDAM-UHFFFAOYSA-N	197.198	-1.097	30	10	AAEE	
CO[C@H]1CN[C@@H](C(=O)NOCC#N)C1	1930355476	RWOHUDLUCTVXPU-RNFRBKRXSA-N	199.210	-1.065	30	10	AAEE	
OC1CNC(=NC[C@@H](O)CF)NC1	1930537662	AJBYIJSFFUAAAY-YFKPBYRVSA-N	191.206	-1.774	30	10	AAEE	
O=C(NCC#CCO)[C@@H]1NC[C@@H]2C[C@@H]21	1932704197	XYOLSIQCKCMDMG-XHNCKOQMSA-N	194.234	-1.294	30	10	AAEE	
O=C1CC[C@H](NCC#CCO)CN1	1934390542	ABPCFWMVRCKWKT-QMMMGPOBSA-N	182.223	-1.150	30	10	AAEE	
C#CCN1CC(N)(C(N)=O)C1	1953300693	QNIUVNZPGFECMU-UHFFFAOYSA-N	153.185	-1.882	30	10	AAEE	
C#C[C@H](CO)NC(=O)NCCOC	1954097523	JTUGZPYHNAGOFL-SSDOTTSWSA-N	186.211	-1.074	30	10	AAEE	
C=C(CN)CN1C[C@H]2C[C@H]1[C@@H](O)[C@H]2O	1955549076	MCJGCYROPBLJIF-XFWSIPNHSA-N	198.266	-1.073	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@]12C[C@H](N)[C@@H]1C2	1955577170	UVKASVCPUSTPDG-CHIQAWFVSA-N	194.234	-1.166	30	10	AAEE	
N#CC1CN(C(=O)NC[C@H](N)CO)C1	1956248921	VJJSHONDFRHYFM-ZETCQYMHSA-N	198.226	-1.529	30	10	AAEE	
NC[C@H](O)C(=O)NCC#CCCO	2209148579	GWPKMYPGZBDRGN-ZETCQYMHSA-N	186.211	-2.192	30	10	AAEE	
COCC#C[C@H](O)COC1CNC1	2209258946	PDEQPGBHBLMDTQ-QMMMGPOBSA-N	185.223	-1.015	30	10	AAEE	
C#CCN(C[C@@H](O)C(=O)O)OC	2241780788	SQEHQJTYRADYEE-ZCFIWIBFSA-N	173.168	-1.072	30	10	AAEE	
NC(=O)CN(CC=O)CC(N)=O	61808016	YRXDHMCTFOERNI-UHFFFAOYSA-N	173.172	-2.542	30	10	AAEE	
N/C(=N\O)N[C@@H]1CCC(=O)NC1=O	84406192	YCTAEZZSFUVBBG-GSVOUGTGSA-N	186.171	-1.915	30	10	AAEE	
C[C@H]1C(=O)NC(=O)CN1/C(N)=N/O	85088162	MMWXYHQADYSUBJ-VKHMYHEASA-N	186.171	-1.963	30	10	AAEE	
C[C@H]1CO[C@H](CO)CN1/C(N)=N/O	88094904	VGEUUNWMRFFXEM-WDSKDSINSA-N	189.215	-1.228	30	10	AAEE	
NC[C@H](O)[C@@H](O)[C@H](O)[C@@H](N)C=O	118368147	GXAVXHQQZLYQMO-UNTFVMJOSA-N	178.188	-3.446	30	10	AAEE	
C#CC(=O)N1CCOC[C@H]1CO	135338997	CGYPUGGRMMRSQF-SSDOTTSWSA-N	169.180	-1.161	30	10	AAEE	
CN1NOC(=O)[C@@H]1C=O	169558117	YJACVWYNIAGOEN-VKHMYHEASA-N	130.103	-1.538	30	10	AAEE	
C#C[C@@H](O)C#CC(O)C#C[C@H](O)C#C	238692927	GDHWQXWFSXWVQE-NXEZZACHSA-N	188.182	-1.658	30	10	AAEE	
CN1CCN(C[C@H](N)C#N)C(=O)C1=O	261082444	SFOGRDYXPDYPCG-ZCFIWIBFSA-N	196.210	-1.862	30	10	AAEE	
N#C[C@@]12CNC(=O)[C@@H]1NC(=O)C2	261157974	VZMYLRBUMSINFO-FSPLSTOPSA-N	165.152	-1.485	30	10	AAEE	
N#Cc1nnc(C(=O)O)nn1	261286859	YBCHXCNTNLQHOD-UHFFFAOYSA-N	151.085	-1.164	30	10	AAEE	
C#CCN1CCC[C@](O)(C(N)=O)C1	306382311	AWRMUNJXXKGPHJ-SECBINFHSA-N	182.223	-1.068	30	10	AAEE	
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C[C@H](N/C(N)=N/N)[C@@H](C)O	307201328	CICIOSBMWSTOHT-IUYQGCFVSA-N	146.194	-1.466	30	10	AAEE	
CN1C(N)=NC(=O)C1=NO	307840421	IPJWCMIPKNXAAX-UHFFFAOYSA-N	142.118	-1.439	30	10	AAEE	
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C=C[C@@H](N)[C@@H](O)C(=O)O	713778825	FFEUACJEUXMIJC-QWWZWVQMSA-N	131.131	-1.055	30	10	AAEE	
NCC#CC(=O)NC[C@@H](O)C(N)=O	717472332	ORICNNWUIQTLER-RXMQYKEDSA-N	185.183	-3.089	30	10	AAEE	
C#CC[C@H](CO)NC[C@H](N)C(=O)O	717809696	XUHHSQKMSDUJGF-RQJHMYQMSA-N	186.211	-1.628	30	10	AAEE	
C#C[C@H](CO)NC[C@@H](O)CC(=O)O	718165116	OACKLXIFHNTHEG-RQJHMYQMSA-N	187.195	-1.594	30	10	AAEE	
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O=C(C[C]1C#CNN1)N1CCCN1	885199278	FSMLTVQTPNQDQD-UHFFFAOYSA-N	179.203	-1.286	30	10	AAEE	
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CN1C#C[C-]([C@@H]2NCCO2)N1	885243674	HNIHFYIVPLSANW-SSDOTTSWSA-N	152.177	-1.125	30	10	AAEE	
O=C(O)CN1NC(=O)C#C[C-]1O	885317593	DWCKFLHRARASAD-UHFFFAOYSA-N	169.116	-1.717	30	10	AAEE	
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CC1=N[C-](C[C@@H](N)C(N)=O)NC#C1	885375656	HWFOSQDCYBGZJP-ZCFIWIBFSA-N	179.203	-1.296	30	10	AAEE	
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N#CCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)O	1866301389	VVEFCHZFDNYADI-NTSWFWBYSA-N	198.178	-1.054	30	10	AAEE	
C=C[C@H](O)CNCCNC(N)=O	1881285789	PFWQGHGWNATBHJ-LURJTMIESA-N	173.216	-1.209	30	10	AAEE	
C[C@H]1[C@H](O)CN1C(=O)C(=O)NCC#N	1885872566	MKFRSKTWQLYNPC-NTSWFWBYSA-N	197.194	-1.782	30	10	AAEE	
C#C[C@H](O)[C@H](N)CS(C)(=O)=O	1886387685	PKDIGCPNTZUZBH-RITPCOANSA-N	177.225	-1.648	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@H]2C[C@@H](C)N2)C1	1917141334	QFRKNDURMJKRLI-HTQZYQBOSA-N	194.234	-1.057	30	10	AAEE	
CC(C)[C@@H](C#N)NC(C(N)=O)C(N)=O	1928812405	PHTPVNJTWBAQTB-RXMQYKEDSA-N	198.226	-1.537	30	10	AAEE	
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NC1(C(=O)NCC#CCO)COC1	1932884217	GKAULEPNHWXTQU-UHFFFAOYSA-N	184.195	-2.174	30	10	AAEE	
OCC#CCN1CCOCCN1	1934399962	WLHNAJQBFOEBFF-UHFFFAOYSA-N	170.212	-1.181	30	10	AAEE	
C=C(C(=O)O)[C@H](N)CO	1951600518	NEXRCWZOOFBFEG-SCSAIBSYSA-N	131.131	-1.053	30	10	AAEE	
C#C[C@H](O)C1(NC)COC1	1953172851	FUVXIXZKYPXTAD-LURJTMIESA-N	141.170	-1.031	30	10	AAEE	
NCC#CC(=O)NC[C@@H]1C[C@H]1CO	1954196260	IEBFNQWZEDQOJS-YUMQZZPRSA-N	182.223	-1.307	30	10	AAEE	
C[C@H](C#N)C(=O)N[C@H]1COC[C@@H]1N	1954223717	SRJQJXWFVFGPAQ-VQVTYTSYSA-N	183.211	-1.012	30	10	AAEE	
N#CC1CN(C(=O)NC[C@@H](N)CO)C1	1956248920	VJJSHONDFRHYFM-SSDOTTSWSA-N	198.226	-1.529	30	10	AAEE	
CN(C)CCNC/C(N)=N/O	70202700	PPEKOIGXCYDBIP-UHFFFAOYSA-N	160.221	-1.116	30	10	AAEE	
CC(=O)C1=CC(=O)C[C@H](O)[C@H](CO)N1	100823499	OISIGIMXBVOALX-IUCAKERBSA-N	199.206	-1.257	30	10	AAEE	endogenous,in-man
N#C[C@H]1c2c([nH]c(N)nc2=O)N[C@H]1O	140526272	LBITZQMUTYIANF-VHUNDSFISA-N	193.166	-1.297	30	10	AAEE	
CN/C(=N/N)N[C@H](C)CC(N)=O	164783669	CHAWIDVKTMXCFW-SCSAIBSYSA-N	173.220	-1.711	30	10	AAEE	
C=C[C@H](O)[C@@H](O)[C@@H](O)CO	166165163	OOJKXRODCPMZDZ-HCWXCVPCSA-N	148.158	-1.753	30	10	AAEE	
N#CCNC(=O)NCCOCCO	217264244	JMLQZUSHGQJYGR-UHFFFAOYSA-N	187.199	-1.182	30	10	AAEE	
C[C@@H]1CN(CC(=O)NCC#N)C[C@@H]1N	235355421	KKEONWCBKGKKTM-SFYZADRCSA-N	196.254	-1.095	30	10	AAEE	
CN[C@H](C#N)[C@H](O)[C@@H](O)[C@@H](O)CO	238320299	ATJLKHSDIMOCNH-BWBBJGPYSA-N	190.199	-2.827	30	10	AAEE	
C#CCN(N)CC(=O)O	238646017	KMQWTXXNBHRCSK-UHFFFAOYSA-N	128.131	-1.120	30	10	AAEE	
COC(=O)/C=N/N1CC(=O)NC1=O	238802080	KAEDVCWYJHHZQS-FARCUNLSSA-N	185.139	-1.303	30	10	AAEE	
N#CCCN1C[C@H](O)C[C@H]1C(N)=O	306259847	UGELJVZJUUBHMR-RQJHMYQMSA-N	183.211	-1.179	30	10	AAEE	
OC[C@H](O)[C@H]1O/C(=N\O)C[C@H]1O	307516236	HORDLYFPKSFBFW-IGJDPCOXSA-N	177.156	-1.723	30	10	AAEE	
C=CCC[C@H](N)C(=O)NCC(N)=O	320639681	MKMPKPQXKLLUAJ-LURJTMIESA-N	185.227	-1.119	30	10	AAEE	
O=C(O)C(=O)N=CNO	690641442	BOZPVHNWCXEMOU-UHFFFAOYSA-N	132.075	-1.395	30	10	AAEE	
C#C[C@@H](O)COCCN	695256377	PAQNHYQMOZRUAG-ZCFIWIBFSA-N	129.159	-1.044	30	10	AAEE	
C#CC[C@H](CO)N1C[C@@H](O)CC1=O	717762355	TXFAZZMLJLEDIF-SFYZADRCSA-N	183.207	-1.036	30	10	AAEE	
CCN1C#CN[C]1[C@H](N)[C-]1NC#CN1	885205563	PABVUSGKKUGUCQ-SSDOTTSWSA-N	189.222	-1.753	30	10	AAEE	
NC/C=C\C(=O)N=C1C#C[C](O)NN1	885210367	AQVIHFQTDVFBTR-UPHRSURJSA-N	193.186	-1.600	30	10	AAEE	
CC(=O)[C@H](O)[C-]1C#CN(C)N1	885248100	ZHXJSMVCOBINLS-ZETCQYMHSA-N	153.161	-1.121	30	10	AAEE	
O=C(O)[C@H]1C[C@@H]1CN1C#CNN1	885288061	RORQVPPIADHEFF-RITPCOANSA-N	167.168	-1.050	30	10	AAEE	
C#CCN(CC#N)C(=O)[C-]1C#CON1	885535967	OEUZQDVATBNAOU-UHFFFAOYSA-N	188.166	-1.001	30	10	AAEE	
CN1C#CN[C-]1C(=O)[C@H]1OCC[C@H]1N	885754275	RERPSHBDSDRRKJ-SVRRBLITSA-N	194.214	-1.385	30	10	AAEE	
N#C[C@@H]1CNCCN1C(=O)C1(O)CC1	1181527925	PKEZVMKGATUSIH-SSDOTTSWSA-N	195.222	-1.165	30	10	AAEE	
CN1CC[C@@H](C(=O)N[C@H](C#N)CO)C1	1261744588	KVNHXHWZBKLCAP-HTQZYQBOSA-N	197.238	-1.061	30	10	AAEE	
COC(=O)CC(=O)N[C@H](C#N)CO	1334187996	OURQNESGQDPQKJ-RXMQYKEDSA-N	186.167	-1.450	30	10	AAEE	
C=C[C@H](N)C(=O)N(C)CCO	1880289666	RVHGTEWVRQDYLK-LURJTMIESA-N	158.201	-1.050	30	10	AAEE	
C#CCN(CC)C(=O)[C@H](O)CN	1880597089	CMBGAEHPVKAUMT-SSDOTTSWSA-N	170.212	-1.212	30	10	AAEE	
C#CC1(OC[C@@H](N)C(N)=O)CC1	1880640635	GUZMSNWEXBJHBA-ZCFIWIBFSA-N	168.196	-1.019	30	10	AAEE	
C[C@@](O)(CO)CN1CC(=NO)C1	1881274400	PXIZGTOYEYFPGW-ZETCQYMHSA-N	174.200	-1.125	30	10	AAEE	
C#CC(=O)NCC1(C(=O)O)COC1	1882797426	NKZZJGBXRKAVDK-UHFFFAOYSA-N	183.163	-1.163	30	10	AAEE	
C#CCCNC(=O)C1(N)CC(O)C1	1883254902	BTKIPXUWTTYSLL-UHFFFAOYSA-N	182.223	-1.022	30	10	AAEE	
C[C@H](C#N)CNC(=O)[C@@]1(O)CCNC1	1886139146	SLLIIRWYXCBQGC-VXNVDRBHSA-N	197.238	-1.013	30	10	AAEE	
C#C[C@@]1(N2CCNCC2)COC[C@H]1N	1887356286	DRDUULJJMONMDB-NXEZZACHSA-N	195.266	-1.379	30	10	AAEE	
C#C[C@@]1(N2CCNCC2)COC[C@@H]1N	1887356290	DRDUULJJMONMDB-VHSXEESVSA-N	195.266	-1.379	30	10	AAEE	
C#CC(CO)(CO)NC(=O)C#CCC	1891013735	NBRNIRLTKQMAHN-UHFFFAOYSA-N	195.218	-1.127	30	10	AAEE	
CC#CC(=O)NC1CS(=O)(=O)C1	1923701902	CMULHONIHIYWTF-UHFFFAOYSA-N	187.220	-1.077	30	10	AAEE	
C#C[C@H](C)C(=O)[C@]1(O)COC[C@H]1N	1925414006	KZOHZNKBSYDKFL-OOZYFLPDSA-N	183.207	-1.087	30	10	AAEE	
Cn1cnc(C(=O)[C@H](O)C=O)n1	1929140418	ILMOLWYPXWPWNN-SCSAIBSYSA-N	169.140	-1.442	30	10	AAEE	
N#CCNC(=O)[C@@H]1CO[C@@H]2CNC[C@H]21	1955555179	CQIIZNNFQUSIER-XLPZGREQSA-N	195.222	-1.139	30	10	AAEE	
N#C[C@H]1CNCCN1CC[C@H](O)CO	1955926044	FZXMCJSPZCQXEX-IUCAKERBSA-N	199.254	-1.473	30	10	AAEE	
C#CCN1CCN2C(=O)[C@H](N)C[C@H]2C1	1957068149	WUQFZMJTNPYLSF-DTWKUNHWSA-N	193.250	-1.137	30	10	AAEE	
COCC#C[C@@H](O)[C@@H]1COCCN1	2209258424	KGMGYWBPCFXDIR-DTWKUNHWSA-N	185.223	-1.015	30	10	AAEE	
C=C[C@H](O)CN1CC[C@H]1[C@H](O)CO	2241812050	WWSMHDPTOXVPMJ-XHNCKOQMSA-N	187.239	-1.039	30	10	AAEE	
C#CC(=O)NCCn1cc(CN)nn1	2241916122	BTFYADPNQFMAGX-UHFFFAOYSA-N	193.210	-1.514	30	10	AAEE	
C#CC1(NC(=O)[C@H](N)CO)CCC1	2242083198	HNMSUHZHDRGGHO-SSDOTTSWSA-N	182.223	-1.022	30	10	AAEE	
C=C(CC(N)=O)C(N)=O	1676455	JGBOVFKUKBGAJQ-UHFFFAOYSA-N	128.131	-1.097	30	10	AAEE	
CO[C@H](CO)[C@H](O)[C@H](O)C=O	5218108	GWKBGDYJEHRKMX-HSUXUTPPSA-N	164.157	-2.086	30	10	AAEE	
CN(C)C(=O)CCNC/C(N)=N/O	70608127	LRRRBEQJSJNXMM-UHFFFAOYSA-N	188.231	-1.199	30	10	AAEE	
O=CCN1CCN2C(=O)NC[C@H]2C1	85808184	COTUNGGPURQNJU-ZETCQYMHSA-N	183.211	-1.105	30	10	AAEE	
CO/N=[N+](/[O-])CC(N)=O	103600675	CBDYXIZPXQZVRQ-AATRIKPKSA-N	133.107	-1.004	30	10	AAEE	
CO/N=C(/N)NC#N	104593559	IWUJQQQSTNZMGG-UHFFFAOYSA-N	114.108	-1.067	30	10	AAEE	
N/C(=N\O)c1nn[nH]c1O	104643627	VGPRFKAAAQJZLC-UHFFFAOYSA-N	143.106	-1.395	30	10	AAEE	
N#Cc1cn(C[C@H](N)C(=O)O)nn1	108293503	BGZSUVJXJCZRFH-YFKPBYRVSA-N	181.155	-1.438	30	10	AAEE	
CC[S@](=O)CCN/C(N)=N/N	123489940	IFZCJWKMZKKNHG-LLVKDONJSA-N	178.261	-1.467	30	10	AAEE	
O=C[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	168842923	OTIVWTQFQXQFRI-ULQPCXBYSA-N	192.167	-2.972	30	10	AAEE	
COC[C@@H](C)C/N=C(\N)N=C(N)N	215835354	CTKPMCCRSVFWFT-YFKPBYRVSA-N	187.247	-1.143	30	10	AAEE	
C[C@@](O)(CO)COS(C)(=O)=O	238468067	UUKCROMZSGGVCL-RXMQYKEDSA-N	184.213	-1.294	30	10	AAEE	
O=C[C@H](O)[C@@H](O)C(=O)N1CCCC1	238722398	JTFDJHKSVUUHQM-NKWVEPMBSA-N	187.195	-1.471	30	10	AAEE	
NC(=O)C[S@@](=O)CC=O	300826215	NQVZGSLGQNKPHO-VIFPVBQESA-N	149.171	-1.581	30	10	AAEE	
C#CCON1C(=O)NC(=O)C1=O	306404955	BIKIZHLYSNBPTA-UHFFFAOYSA-N	168.108	-1.370	30	10	AAEE	
CC#C[C@H](O)C1=C=[N+](C)NN1	642818462	JTYWOIKVCWLFNT-ZETCQYMHSA-N	152.177	-1.411	30	10	AAEE	
Cn1nnc(C#C[C@@]2(O)CCNC2)n1	708169508	RTXOEOKPXNXQAY-MRVPVSSYSA-N	193.210	-1.714	30	10	AAEE	
C=C([C@H](O)CO)[C@@H](O)[C@H](O)CO	713312003	PHVBQIXVAAAWAD-FSDSQADBSA-N	178.184	-2.390	30	10	AAEE	
CN(C)C[C@H](CO)NC(=O)C#CCN	717556851	RIYHPVAXZWTWHC-MRVPVSSYSA-N	199.254	-2.013	30	10	AAEE	
N[C@H]1CC[C@@H](N=C2NC(=O)C(=O)N2)C1	722138775	PGNZKXDBMNTKNQ-CRCLSJGQSA-N	196.210	-1.532	30	10	AAEE	
CN(CC(N)=O)C1=N[C-](F)NC#C1	885448975	VQINUFRSUPKIBO-UHFFFAOYSA-N	183.166	-1.217	30	10	AAEE	
CC1=NN/C(=C2\NNC(=N)N2N)C#C1	885573136	JPTLAQUUTLIPMF-AATRIKPKSA-N	191.198	-1.644	30	10	AAEE	
CCN1C(=O)CN[C@@H]1[C-]1NC#CN1C	885687972	UPWIKHKXJYTGOY-VIFPVBQESA-N	193.230	-1.293	30	10	AAEE	
COC1=C([C@@H](O)C2CNC2)NC#CN1	885757342	JDIXGDZLVRRUSX-QMMMGPOBSA-N	195.222	-1.507	30	10	AAEE	
COC1=C(O[C@H]2CNOC2)NC#CN1	885841295	LUPZYGIITKPMMU-LURJTMIESA-N	197.194	-1.209	30	10	AAEE	
C[C@@H]1O[C@H](O)[C@H](O)[C@H]2O[C@H]12	1615167115	KSRXCXSWUNSNIP-BSQWINAVSA-N	146.142	-1.148	30	10	AAEE	
C#CC(=O)N1C[C@H](O)[C@H](O)[C@@H]1CO	1877827857	PRGDSUAUZBCNFO-VMHSAVOQSA-N	185.179	-2.456	30	10	AAEE	
NCC1(C(=O)NO)CC(O)C1	1880335293	FOWCFLNTSGWZMB-UHFFFAOYSA-N	160.173	-1.408	30	10	AAEE	
C=C[C@@H](O)CN[C@@H](COC)C(N)=O	1883333970	STRMPXDDMRYINL-RQJHMYQMSA-N	188.227	-1.377	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@@H]1CCN(C)C1=O	1886067570	CHQKBUWJLAYRRQ-RNFRBKRXSA-N	197.238	-1.153	30	10	AAEE	
C#CC#CC1CN(C(=N)NC(=N)N)C1	1887390447	ZUJFYPZMMYKHPK-UHFFFAOYSA-N	189.222	-1.027	30	10	AAEE	
OCC#CCCN[C@@H]1CNOC1	1892484579	GMUAZQULTQADGL-MRVPVSSYSA-N	170.212	-1.135	30	10	AAEE	
CNCC(=O)NCCC#CCO	1892494531	YQKBRLPGGMDUQU-UHFFFAOYSA-N	170.212	-1.292	30	10	AAEE	
C#CCCN(C)CC(N)(CO)CO	1892579982	IJSDXIJRJUNQHX-UHFFFAOYSA-N	186.255	-1.376	30	10	AAEE	
N#CC[S@](=O)CCNCCN	1923469998	FPEGBFNEZZOGDG-NSHDSACASA-N	175.257	-1.193	30	10	AAEE	
CC[C@@H](O)C(=O)NCC#CCO	1923531810	AXRATYPMIXJVHO-SSDOTTSWSA-N	171.196	-1.131	30	10	AAEE	
C#CC[C@H](CO)NC(=O)[C@H](N)CO	1931764028	XUDLWBFXQDOSAN-RNFRBKRXSA-N	186.211	-2.194	30	10	AAEE	
C=C[C@@H](CO)NC(=O)[C@@H]1CCNO1	1932862576	LZQVSTYZNPKKFK-BQBZGAKWSA-N	186.211	-1.057	30	10	AAEE	
Nc1cn(CC#CCO)c(=O)nc1O	1934389332	MCJKWVRVRNTTGP-UHFFFAOYSA-N	195.178	-1.473	30	10	AAEE	
OCC#CCN1CC[C@H](O)[C@@H](O)CC1	2241592396	KZUFMOAPPVJYRD-UWVGGRQHSA-N	199.250	-1.200	30	10	AAEE	
C#CCO[C@H](C)[C@H](N)C(N)=O	2241623418	XSOQKWYKISNSJY-RITPCOANSA-N	156.185	-1.163	30	10	AAEE	
C=CCO[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	34329249	SQPCRAFFYUVIQE-XUTVFYLZSA-N	190.195	-1.372	30	10	AAEE	
C[C@@H](O)CCNC(=O)C(=O)NCC#N	82997335	ZZSLZIBLBUWFOD-ZCFIWIBFSA-N	199.210	-1.487	30	10	AAEE	
N#CCCNC(=O)[C@H]1COC[C@@H]1N	85371967	NBCSKENEDOSGSS-BQBZGAKWSA-N	183.211	-1.010	30	10	AAEE	
C[C@@H]1[C@H](N)C(=O)N1OS(=O)(=O)O	96866281	SVKXAHPZDRANQO-GBXIJSLDSA-N	196.184	-1.721	30	10	AAEE	
N#Cc1ncn(C[C@@H](O)CN)c1C#N	158997640	DDIMQANXBNZVBT-LURJTMIESA-N	191.194	-1.054	30	10	AAEE	
CC(=O)N[C@H](CC=O)[C@H](O)[C@@H](C)O	166195347	KJUOTNQKCLKJFB-LPBLVHEISA-N	189.211	-1.178	30	10	AAEE	
C#C[C@@H](C)N[C@@H](CN)CC(N)=O	166590292	PJBHQRGIHJPZFJ-RNFRBKRXSA-N	169.228	-1.200	30	10	AAEE	
N/N=C(\N)NC[C@@H](O)C(F)F	236165337	HBHUJWNVQMUARL-UWTATZPHSA-N	168.147	-1.610	30	10	AAEE	
N#C[C@@H](N)Cn1cnnn1	260916200	UISSYJFVLPFGCU-SCSAIBSYSA-N	138.134	-1.476	30	10	AAEE	
O=C(CS)N1C[C@@H](O)[C@@H](CO)C1	306337606	VJSKHKLEKIFUPC-PHDIDXHHSA-N	191.252	-1.272	30	10	AAEE	
C#CCONC(=O)[C@H]1C[C@H](O)CN1	306422127	DCQUWPSRLYQXBU-NKWVEPMBSA-N	184.195	-1.610	30	10	AAEE	
C#CCNCC(=O)NOCC#C	307976952	LYNZEMVFXCKOOP-UHFFFAOYSA-N	166.180	-1.110	30	10	AAEE	
N#CCN1C[C@H](O)C[C@@H](O)C1	709911612	CJDWVXQWXVXTAG-RNFRBKRXSA-N	156.185	-1.063	30	10	AAEE	
CN1CC[C@@H]1CN=C1NCC(O)CN1	712338082	SBIWBLADLFZBRH-SSDOTTSWSA-N	198.270	-1.400	30	10	AAEE	
CC[C@@H](NC(=O)C#CCN)C(=O)O	717443608	KFHPBQALVVKTFC-ZCFIWIBFSA-N	184.195	-1.072	30	10	AAEE	
C#C[C@H](CO)NCCS(N)(=O)=O	718165636	UFFWMLSKXKNOFY-ZCFIWIBFSA-N	192.240	-2.141	30	10	AAEE	
C#C[C@H](CO)N[C@@H](CN)COC	718178730	VJOFXDHFNPUCLE-SFYZADRCSA-N	172.228	-1.456	30	10	AAEE	
C[C-]1NC#CN1CCN1C[C@@H](N)C1=O	885687655	ZZZFABNNHVXJOM-MRVPVSSYSA-N	193.230	-1.511	30	10	AAEE	
CN1C#C[C-]([C@@H](O)[C@@H]2COCCO2)N1	885892450	JDKXZLUOTGIDGP-DTWKUNHWSA-N	197.214	-1.294	30	10	AAEE	
C=CC(=O)[C@H](O)c1nnnn1C	1881326789	OMLQNERTCLQHMJ-YFKPBYRVSA-N	168.156	-1.001	30	10	AAEE	
N#C[C@@H]1CN(C(=O)[C@@H](O)CN)CCO1	1884515645	UWZPVSGHNTUMFP-RQJHMYQMSA-N	199.210	-1.943	30	10	AAEE	
C=C[C@@H](N)C(=O)N1CC(NC(N)=O)C1	1886054695	HSIWPDZSWYAYFQ-ZCFIWIBFSA-N	198.226	-1.621	30	10	AAEE	
CC#CCNCc1nc(=N)[nH]c(=N)[nH]1	1887713016	VFXBIRRIGKAJQB-UHFFFAOYSA-N	192.226	-1.190	30	10	AAEE	
C#CCNC(=O)CCNC(=O)CCO	1890443081	BAGVETGFDFMNEG-UHFFFAOYSA-N	198.222	-1.376	30	10	AAEE	
C=C(CNC)CN1CCNC(=O)C1=O	1891863358	WZSXLZYDUZPAFH-UHFFFAOYSA-N	197.238	-1.280	30	10	AAEE	
C#C[C@@H](CO)NC(=O)N1CC[C@@H](O)C1	1914052932	BJSHGWKOXLUBLU-JGVFFNPUSA-N	198.222	-1.243	30	10	AAEE	
C=CCC1(O)CN([C@H]2CNC[C@@H]2O)C1	1928984821	SYNSRNABLJMPHW-IUCAKERBSA-N	198.266	-1.058	30	10	AAEE	
N[C@H]1COCC[C@@H]1NCC#CCO	1929549378	GVJXZWQTKKYBFY-IUCAKERBSA-N	184.239	-1.312	30	10	AAEE	
C#C[C@@H](CO)N[C@@H](C)CC(N)=O	1931307269	RYPCTDSZBYRUBG-BQBZGAKWSA-N	170.212	-1.166	30	10	AAEE	
OC[C@]1(O)CCN(C[C@@H]2CO2)C1	1953617837	LVYGLTWDXBBTRJ-SFYZADRCSA-N	173.212	-1.186	30	10	AAEE	
C#CCONC(=O)CN1CC(N)C1	1953974312	UALCJMZQBKGEGX-UHFFFAOYSA-N	183.211	-1.690	30	10	AAEE	
C[C@@H](O)[C@@H](N)C(=O)NCC#CCO	1954254573	JZIJKUINRKFYQG-RNFRBKRXSA-N	186.211	-2.194	30	10	AAEE	
C=C[C@H](C(=O)O)N(CCN)CCO	1954651120	LITWMNIMUKGMOT-SSDOTTSWSA-N	188.227	-1.121	30	10	AAEE	
C[C@H](C#N)CNC(=O)C(=O)NCC#N	1957286077	WYQLGXMVHQMWMC-ZCFIWIBFSA-N	194.194	-1.098	30	10	AAEE	
C[C@@H](N)CN(C)C(=O)C(=O)NCC#N	1957288941	BEKBHKXACQTTMB-ZCFIWIBFSA-N	198.226	-1.568	30	10	AAEE	
C#CCOCC(=O)N[C@@H](C)C(=O)NC	1963746558	VYCPZTINMGROPT-ZETCQYMHSA-N	198.222	-1.113	30	10	AAEE	
COCC#C[C@H](O)[C@@H]1COCCN1	2209258425	KGMGYWBPCFXDIR-IUCAKERBSA-N	185.223	-1.015	30	10	AAEE	
C#CC(=O)NC1CNCCNC1	2242011722	JVTFSOLCKCKDPJ-UHFFFAOYSA-N	167.212	-1.703	30	10	AAEE	
C#CC(CO)(CO)N[C@@H](C)COC	2242272544	GYIYLHQAKZSZMW-QMMMGPOBSA-N	187.239	-1.033	30	10	AAEE	
CN(C)S(=O)(=O)NCCC=O	19780576	NISXFQOWYPCBOW-UHFFFAOYSA-N	180.229	-1.029	30	10	AAEE	
OC[C@@H]1O[C@H]1C#CC#C[C@@H]1O[C@H]1CO	34061235	BQWDCZPSFPXRCB-XKNYDFJKSA-N	194.186	-1.487	30	10	AAEE	
O=C1C=CO[C@@H](CO)[C@@H]1O	34360753	DRFLVTOPHKTQAY-NTSWFWBYSA-N	144.126	-1.179	30	10	AAEE	
N/C(CN1CCS(=O)CC1)=N/O	49691834	QLXUFAYLSUOHEV-UHFFFAOYSA-N	191.256	-1.203	30	10	AAEE	
CNC(=O)CCN/C(N)=N/O	52834482	QTPFDXINWDANJB-UHFFFAOYSA-N	160.177	-1.584	30	10	AAEE	
N#CCNC(=O)Cn1cnc(C#N)n1	61842797	XVWRUWCTHDABIE-UHFFFAOYSA-N	190.166	-1.210	30	10	AAEE	
O=C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O	100065990	VYPPEYAOCURAAE-GUCUJZIJSA-N	178.140	-3.172	30	10	AAEE	in-vitro
N#CCNC(=O)C(=O)NC1(CO)CC1	126555364	IZLBTYIEDVJGTE-UHFFFAOYSA-N	197.194	-1.733	30	10	AAEE	
N[C@@H](C=O)C[C@@H](O)[C@H](O)CO	143296011	QDZDTHZHDAHQMY-HSUXUTPPSA-N	163.173	-2.383	30	10	AAEE	
N#CCC(=O)NC(CO)(CO)CO	170182273	WNVTZNBNXSHZBY-UHFFFAOYSA-N	188.183	-2.268	30	10	AAEE	
N#C[C@@H]1[C@H](O)[C@H](O)O[C@H](CO)[C@H]1O	208919100	MRLNTIMLSCZGAT-MLKOFDEISA-N	189.167	-2.443	30	10	AAEE	
C#CC[C@@H](N)C(=O)NOCC(=O)O	219157291	BQOXXNMFEZHAOI-RXMQYKEDSA-N	186.167	-1.531	30	10	AAEE	
O=C(O)C1=C(O)C(=O)C(=O)O1	238713315	GPXLTWTYGRAMBC-UHFFFAOYSA-N	158.065	-1.034	30	10	AAEE	
N#C[C@@H]1NC(=O)CNC1=O	259633617	OOLJWOZHKIZPHM-VKHMYHEASA-N	139.114	-1.875	30	10	AAEE	
C#C[C@H](COC)NN[C@H](C)C(N)=O	308250751	FGJYVEKMHDPXRR-RNFRBKRXSA-N	185.227	-1.397	30	10	AAEE	
C#CC[C@H](N)C(=O)NOCCN(C)C	382269767	MQLULZNRMNJRCE-QMMMGPOBSA-N	199.254	-1.054	30	10	AAEE	
C#CCC(=O)NC1(CCO)CNC1	397991667	QNCPXLWUYSDHNQ-UHFFFAOYSA-N	182.223	-1.150	30	10	AAEE	
CC#CC(=O)NC[C@@H]1CNC[C@H]1O	575582169	CKFBSDRTTPGQFY-JGVFFNPUSA-N	182.223	-1.294	30	10	AAEE	
O=C1NC(=NCCN2CCC2)NC1=O	697826616	KBLWVUWLJHUJKZ-UHFFFAOYSA-N	196.210	-1.706	30	10	AAEE	
C=CCNCC(=O)N[C@H]1CCNC1=O	698868421	QHDLUPFLJHRWJL-ZETCQYMHSA-N	197.238	-1.233	30	10	AAEE	
C=CCOC(=O)NC1(C(N)=O)CNC1	715558694	QYTAEPNGPOYVBE-UHFFFAOYSA-N	199.210	-1.274	30	10	AAEE	
C#C[C@H](CO)N[C@@H]1CC(=O)N(C)C1=O	718178187	MJFKZPBPMIPBQC-RNFRBKRXSA-N	196.206	-1.673	30	10	AAEE	
C#CC(=O)NC1=C=C(C(=O)O)[N]N1	885198311	BIIBEHRFNLUQDM-UHFFFAOYSA-N	178.127	-1.733	30	10	AAEE	
CCNC(=O)[C@H](C)N1C#CNN1	885298913	IPJOKYRCQPIRJS-LURJTMIESA-N	168.200	-1.246	30	10	AAEE	
C[C@H](O)[C-]1C#CN(CC(N)=O)N1	885308713	YBQBQMZFPKBBJC-YFKPBYRVSA-N	168.176	-1.834	30	10	AAEE	
CC1=C([C@@H]2NC(=O)CC2=O)NC#CN1	885570525	MELSMUOMBBFFAZ-SECBINFHSA-N	191.190	-1.213	30	10	AAEE	
CC1CN(C(=O)[C-]2C#CC(=O)NN2)C1	885613918	MQXLHXGXBPCBTQ-UHFFFAOYSA-N	192.198	-1.366	30	10	AAEE	
CNCC1=N/C(=C2/C#CNN2C)ON1	885615480	VLIBNDXBYQVHAH-SOFGYWHQSA-N	193.210	-1.281	30	10	AAEE	
CN1C#C[C-](CNC(=O)[C@@H]2CCN2)N1	885687595	QQLOZADPMXMGJL-QMMMGPOBSA-N	193.230	-1.593	30	10	AAEE	
CN1C#C[C-](C(=O)[C@H]2OCC[C@H]2N)N1	885754260	QMKNXDCLTJABMP-MUWHJKNJSA-N	194.214	-1.385	30	10	AAEE	
N=C1C#C[C-](N2C[C@@H](O)[C@H](O)C2)NN1	885802664	RFKREXFCNHWLOC-PHDIDXHHSA-N	195.202	-2.398	30	10	AAEE	
C#CCNC(=O)NCC(=O)N(C)OC	1230223656	JEJQXPVUFYPCKS-UHFFFAOYSA-N	199.210	-1.061	30	10	AAEE	
CNc1[nH]c(=O)n(C)c(=O)c1C#N	1262675205	BGQUNWBCUBYDOS-UHFFFAOYSA-N	180.167	-1.013	30	10	AAEE	
C#CCNC(=O)[C@H]1CN2CCN1CC2	1850116074	XIHYITRUJQHDNP-SECBINFHSA-N	193.250	-1.264	30	10	AAEE	
CN(O)C(=O)[C@H](O)CN	1879951815	IAQWNSCLHUWKRJ-GSVOUGTGSA-N	134.135	-1.846	30	10	AAEE	
N#CCNC(=O)[C@@H](CN)CO	1880334929	AHWHNEHCTZLJTR-YFKPBYRVSA-N	157.173	-1.807	30	10	AAEE	
C#C[C@@H]1CCN1C(=O)[C@@H](O)CN	1880591450	UMKWSHZVVUFRQL-RQJHMYQMSA-N	168.196	-1.460	30	10	AAEE	
CCNC(=O)CNC(=O)C#C[C@@H](C)N	1889817776	YWSZTGLUFGYWQB-SSDOTTSWSA-N	197.238	-1.411	30	10	AAEE	
CNS(=O)(=O)NCCC#CCN	1892474016	GACQHCCPQCZMJR-UHFFFAOYSA-N	191.256	-1.608	30	10	AAEE	
C[C@H](N)C#CC(=O)NCCC#CCO	1892496751	FAWIRYMFSMBWPW-VIFPVBQESA-N	194.234	-1.161	30	10	AAEE	
C#C[C@@H](CO)N[C@@]1(C(=O)O)CN[C@@H]1C	1893265630	VVNSSCFPLLSFLM-FJXKBIBVSA-N	198.222	-1.615	30	10	AAEE	
C#CCN(CCO)CC1(CO)COC1	1927739977	UJUNFWHDACMHAJ-UHFFFAOYSA-N	199.250	-1.077	30	10	AAEE	
C#CCCS(=O)(=O)NOCCN	1928511661	VSPUXMYPWZSBLC-UHFFFAOYSA-N	192.240	-1.181	30	10	AAEE	
N#Cc1nnn(C[C@H]2CC(=O)N2)c1N	1929843247	FMUIXQQZWGVQMX-SCSAIBSYSA-N	192.182	-1.380	30	10	AAEE	
C#C[C@@H]1CCN1C[C@H](N)C(N)=O	1931379116	PDDSOQLVVQTXAV-RQJHMYQMSA-N	167.212	-1.494	30	10	AAEE	
Cn1nnc(C#C[C@@H]2CCN2)n1	1931390843	KCKJIXBHACMRGN-ZCFIWIBFSA-N	163.184	-1.077	30	10	AAEE	
N#CC[C@]1(O)CNC[C@H]1O	1935269920	YIAKKUKAXDPBQP-RITPCOANSA-N	142.158	-1.405	30	10	AAEE	
C#CC#CCNC(=O)C(=O)O	1953333424	LJWQYLKELKCYHB-UHFFFAOYSA-N	151.121	-1.176	30	10	AAEE	
C=CCNC(=O)[C@@H](F)C1(O)CNC1	1954064862	JYDLXHHJPGOOQX-ZCFIWIBFSA-N	188.202	-1.039	30	10	AAEE	
C#CC(=O)NCC1CN(CC(=O)O)C1	1956721448	GXMJOQCCYBZSOE-UHFFFAOYSA-N	196.206	-1.248	30	10	AAEE	
N#CCCN1CCN(C(=N)NN)CC1	1956754565	RMVKEHWQSWNXSK-UHFFFAOYSA-N	196.258	-1.084	30	10	AAEE	
C#C[C@@H]1CCN1c1nnc(=N)[nH]n1	2209173762	XUPPDYLWYZECBC-RXMQYKEDSA-N	176.183	-1.109	30	10	AAEE	
CNC[C@@H](C#N)NCCO	2241973182	ZPADEPBOZZJCJB-ZCFIWIBFSA-N	143.190	-1.320	30	10	AAEE	
C#CC1(N(C)C)CN(C[C@@H](O)CO)C1	2242290135	XARYXTZREAKPAZ-SECBINFHSA-N	198.266	-1.411	30	10	AAEE	
Cn1ccn(C[C@@H]2CO2)c(=O)c1=O	61796981	XWUDDZOIEPYIJF-ZCFIWIBFSA-N	182.179	-1.054	30	10	AAEE	
Cn1cncc1/C(N)=N/N	85168332	MEMMPJLVGAZSRC-UHFFFAOYSA-N	139.162	-1.001	30	10	AAEE	
N#CCCNC(=O)[C@@H]1COC[C@H]1N	85371966	NBCSKENEDOSGSS-RNFRBKRXSA-N	183.211	-1.010	30	10	AAEE	
N#C[C@@H]1CN(C[C@H](O)CN)CCO1	86655377	YOFJQLWKIZVNGH-HTQZYQBOSA-N	185.227	-1.470	30	10	AAEE	
N[C@H]1CC(C(=O)O)=CC(=O)[C@H]1O	111326877	NTKDYXWKDJOXSZ-NJGYIYPDSA-N	171.152	-1.342	30	10	AAEE	
C=C(C)CNC(=O)[C@H](N)CC(N)=O	160378886	FFRSIKGSWNASBQ-ZCFIWIBFSA-N	185.227	-1.119	30	10	AAEE	
C[C@@H]1CC(=O)N[C@@H](NCC=O)N1	215586167	CLCDZOIIMVFUBX-VDTYLAMSSA-N	171.200	-1.444	30	10	AAEE	
CC(=O)NC1=C[C@H](O)[C@@H]2O[C@H]2C1=O	221646929	ROYHAMHLVIVHPH-GEVIPFJHSA-N	183.163	-1.283	30	10	AAEE	
O=C[C@H]1OC(=O)N[C@H]1CO	238661979	FIJIGAXGYZLGNE-IUYQGCFVSA-N	145.114	-1.345	30	10	AAEE	
N#C[C@@H](N)CN1CCOCC1=O	261088447	URGQQRRJKGBOBI-ZCFIWIBFSA-N	169.184	-1.304	30	10	AAEE	
N#C[C@H](N)CN1CC(=O)NCC1=O	261092705	VVHPFCOFBUVECA-YFKPBYRVSA-N	182.183	-2.204	30	10	AAEE	
CO[C@@H]1CN(/C(N)=N/N)C[C@H]1O	306939885	OOANQALAFSPNHI-RFZPGFLSSA-N	174.204	-2.134	30	10	AAEE	
CN(O)C(=O)[C@H]1C[C@H](O)CN1	307022643	FHQGQENLAZYNLF-CRCLSJGQSA-N	160.173	-1.443	30	10	AAEE	
C#CCONC[C@@H](O)CO	307281196	AJFRHFVXGOYOHN-ZCFIWIBFSA-N	145.158	-1.506	30	10	AAEE	
O=C(C[C@@H](NO)C(=O)O)NO	307742259	UNDTZFIXBOHVID-UWTATZPHSA-N	164.117	-1.686	30	10	AAEE	
N#CCCNC(=O)C(=O)C(=O)O	308083867	LVSRNCCPRKHKJE-UHFFFAOYSA-N	170.124	-1.330	30	10	AAEE	
CO[C@@H](C)[C@H](O)[C@@H](O)[C@H](C=O)OC	388425371	FHSAJVVTOCJOKK-XAMCCFCMSA-N	192.211	-1.043	30	10	AAEE	
C#CC(=O)NCc1nnc(O)n1C	575526302	SIQPKVYCSIAIQR-UHFFFAOYSA-N	180.167	-1.230	30	10	AAEE	
C#CC(=O)N[C@@H](C)[C@@H](O)CO	575571708	KSSPDINWGYNXJU-WDSKDSINSA-N	157.169	-1.523	30	10	AAEE	
C[C@H](O)C1=NO/C(=C2\C#CON2)N1	642815709	RLQBZUZVONQETN-LXZBKHJPSA-N	181.151	-1.035	30	10	AAEE	
C#CCONC(=O)[C@H]1CNC[C@H]1OC	690129936	SBGLQYYZIRQNDX-JGVFFNPUSA-N	198.222	-1.098	30	10	AAEE	
C#CCN[C@H](C)[C@@H](O)CO	698991653	BXQJRFURCAUZSB-RQJHMYQMSA-N	143.186	-1.049	30	10	AAEE	
C#CC[C@H](O)CNC1CNC1	717896866	UUYBXARIBYNVIZ-QMMMGPOBSA-N	154.213	-1.068	30	10	AAEE	
C#C[C@H](CO)N[C@H](COC)C(=O)O	718163317	FKAWAKYRLWQKBJ-RNFRBKRXSA-N	187.195	-1.330	30	10	AAEE	
CC#CCNS(=O)(=O)CCON	722210044	XTPDMNDIXDEBNN-UHFFFAOYSA-N	192.240	-1.181	30	10	AAEE	
O=c1[cH-][cH-]c(=O)n1CC1=C=NC#CN1	885536028	QLPVCUAZRIXJAJ-UHFFFAOYSA-N	187.158	-1.279	30	10	AAEE	
C=C[C@H](N)C(=O)NC1CN(C)C1	1880959211	UYZWIDMCHUWLTC-ZETCQYMHSA-N	169.228	-1.070	30	10	AAEE	
C[C@H](O)[C@@H]1C[C@H]1N=C1NC(=O)C(=O)N1	1885823619	BMHGIYUSDUORQG-VAYJURFESA-N	197.194	-1.642	30	10	AAEE	
C=C[C@]1(O)CCN([C@H]2CNC[C@H]2O)C1	1891926353	DMZQQTPBLVPASH-AEJSXWLSSA-N	198.266	-1.058	30	10	AAEE	
C#CCON[C@]1(C(=O)O)CN[C@@H]1C	1893149110	AFBGFUCJCMZFGF-HTRCEHHLSA-N	184.195	-1.044	30	10	AAEE	
N#CC[C@@H](O)CN1CCNC[C@H]1CO	1903899449	NWKTVWLVMWPIIV-DTWKUNHWSA-N	199.254	-1.473	30	10	AAEE	
CC#CC(=O)[C@@](O)(CN)COC	1929246084	IOKAJDSTJHDEQB-MRVPVSSYSA-N	171.196	-1.085	30	10	AAEE	
C#C[C@@H](N)C1(O)COCCOC1	1929296905	GWYOYMFDGZZPMI-SSDOTTSWSA-N	171.196	-1.275	30	10	AAEE	
CN1CCN(CC#CCO)[C@H](CN)C1	1934392900	YGSSGZOUSXCNJZ-SNVBAGLBSA-N	197.282	-1.443	30	10	AAEE	
C#C[C@@H](CO)NC(=N)NC(=N)N(C)C	1934756480	FQLWHDOTYNARIQ-LURJTMIESA-N	197.242	-1.409	30	10	AAEE	
Cn1cc([C@@H](O)C2(C#N)CNC2)nn1	1952702347	HKTJDZUFQCNQLI-SSDOTTSWSA-N	193.210	-1.038	30	10	AAEE	
C#CC(=O)NC[C@@H]1C[C@@H](N)[C@H](O)C1	1954101366	PRSZOASFNSYSLJ-BWZBUEFSSA-N	182.223	-1.166	30	10	AAEE	
O=C1NC(=NC[C@H]2C[C@@H]2CO)NC1=O	1957219937	AELSLXNSPMFOOH-RFZPGFLSSA-N	197.194	-1.783	30	10	AAEE	
N#CCC(=O)NC1CC(N)(C(=O)O)C1	1957290530	YVQSOZDXNNWJPI-UHFFFAOYSA-N	197.194	-1.039	30	10	AAEE	
COCC#C[C@@H](O)[C@@H](N)CN(C)C	2209261745	SQXBVQIHXIWQIE-DTWKUNHWSA-N	186.255	-1.114	30	10	AAEE	
C[C@@H](O)C/N=C(\N)N=C(N)N	59537910	JJPVHEOMHDYTBL-GSVOUGTGSA-N	159.193	-2.045	30	10	AAEE	
C[C@H](CC#N)N(CC(N)=O)CC(N)=O	61807023	IQNKJTWRPVHDMK-ZCFIWIBFSA-N	198.226	-1.439	30	10	AAEE	
C=C[C@H](N)[C@@H](O)CO	75519409	QSZZICSHSSHTNY-WHFBIAKZSA-N	117.148	-1.147	30	10	AAEE	
C#CC[C@H](N)C(=O)NC[C@@H](O)CO	83341134	HYTQDANYYKCCFH-RQJHMYQMSA-N	186.211	-2.194	30	10	AAEE	
CO/N=C1/CO[C@H](OC)[C@H](O)[C@@H]1O	212911013	UJKSYEPFHKEUNP-FSSLVEJGSA-N	191.183	-1.287	30	10	AAEE	
CC(C)(O)C/N=C(\N)N=C(N)N	216025259	LDUJVEDHJCLEER-UHFFFAOYSA-N	173.220	-1.655	30	10	AAEE	
C=C(CN)CN1C[C@@H](O)[C@H](O)C1	236238722	MWLBPJKUAWGFHQ-HTQZYQBOSA-N	172.228	-1.461	30	10	AAEE	
C#CCNC(=O)[C@@H]1O[C@@H]1C(=O)O	238637177	QNCVLTULCGBLFV-UHNVWZDZSA-N	169.136	-1.412	30	10	AAEE	
N#Cc1ncnc2c1N[C@@H](O)[C@H](O)N2	238720577	DHVPQQJKGLHLKQ-BQBZGAKWSA-N	193.166	-1.178	30	10	AAEE	
C=C[C@@H](CO)NS(N)(=O)=O	306480860	IYNRPLGQOXZLSM-BYPYZUCNSA-N	166.202	-1.674	30	10	AAEE	
C/N=C(\NC)N[C@H]1CONC1=O	306902607	QVKQVSBPCMTDKL-BYPYZUCNSA-N	172.188	-1.789	30	10	AAEE	
CC(=O)O[C@@H]1[C@H](C=O)C[C@@H](O)[C@H]1O	307040544	JNZISMJNEQZCOE-LXGUWJNJSA-N	188.179	-1.141	30	10	AAEE	
C#CCN[C@@H]1CONC1=O	307071131	GAXRDMPIJRHXLY-RXMQYKEDSA-N	140.142	-1.361	30	10	AAEE	
N#CCNC(=O)[C@@H]1COC(=O)N1	307133643	NBALZIZQLRUDMV-BYPYZUCNSA-N	169.140	-1.265	30	10	AAEE	
C#CCON[C@@H](CN)C(=O)OC	307974225	JNGMNNPEDBNDSG-LURJTMIESA-N	172.184	-1.359	30	10	AAEE	
C#CC[C@H](N)C(=O)N[C@@H](C#C)CO	718141292	IRZMOEJVNIBUJZ-YUMQZZPRSA-N	180.207	-1.553	30	10	AAEE	
C#C[C@@H](CO)N[C@H](C)CN	718200489	BCKQKWPZHDGVNF-RQJHMYQMSA-N	142.202	-1.083	30	10	AAEE	
O=C(O)C1(O)CN(CC[C@@H]2CO2)C1	718778391	IJECEPFISQLRNE-ZCFIWIBFSA-N	187.195	-1.093	30	10	AAEE	
CN1C#C[C-](C(=O)NC(C)(C)CO)N1	885850407	RHODQTGNQSWXLQ-UHFFFAOYSA-N	196.230	-1.184	30	10	AAEE	
N#C[C@H](CO)NC(=O)[C@@H]1CCC(=O)N1	1556607155	BMBMDHITJONWKH-RITPCOANSA-N	197.194	-1.734	30	10	AAEE	
C#CC(=O)NCC[C@@H](O)CO	1880254872	AVTAFYDPLUOCRS-ZCFIWIBFSA-N	157.169	-1.521	30	10	AAEE	
CN(O)C(=O)[C@]1(O)CCCNC1	1880975044	DIJJQNGFIIIWHJ-ZETCQYMHSA-N	174.200	-1.052	30	10	AAEE	
C#CCONC(=O)[C@H](O)CCN	1880978986	WJCANSFTGAGYNI-ZCFIWIBFSA-N	172.184	-1.623	30	10	AAEE	
N#Cc1c[nH]ccc1=NS(N)(=O)=O	1882723666	CNOUNOAPZHMNIN-UHFFFAOYSA-N	198.207	-1.009	30	10	AAEE	
CN(CC(=O)NCC#N)C1COC1	1883417356	XGHGXZYKMCIIHD-UHFFFAOYSA-N	183.211	-1.043	30	10	AAEE	
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C#C[C@H](CO)NC(=O)[C@]1(N)C[C@@H](O)C1	1890286477	FFGYDRGMSWNRAS-BHNWBGBOSA-N	198.222	-2.051	30	10	AAEE	
O=C(NO)c1nc(=O)o[nH]1	1923198908	JXOYVJKOQDHWLG-UHFFFAOYSA-N	145.074	-1.518	30	10	AAEE	
N#CCN1CC(O)(CN)C1	1933902996	CEAMMOARDXFYOC-UHFFFAOYSA-N	141.174	-1.485	30	10	AAEE	
Cc1nn(CC#CCO)c(=O)n1C	1934375167	HKNDHTKLGXODMJ-UHFFFAOYSA-N	181.195	-1.114	30	10	AAEE	
NCCOCC#CCO	1934395770	MXDPCXUVDYCNSH-UHFFFAOYSA-N	129.159	-1.043	30	10	AAEE	
C#C[C@@H](N)c1nn[nH]n1	1951737718	HLPUXHWRYDHKCJ-GSVOUGTGSA-N	123.119	-1.167	30	10	AAEE	
N#C[C@@H]1C[C@@]1(N)c1nc(O)nc(O)n1	1953070183	GLDJAHILNLDCEH-NOWQDGDBSA-N	193.166	-1.020	30	10	AAEE	
CN(O)C(=O)c1nn[nH]c1N	1953337442	FMDOVHZCWQUBME-UHFFFAOYSA-N	157.133	-1.152	30	10	AAEE	
C#CC(=O)NC[C@@H]1C[C@H](N)[C@@H](O)C1	1954101367	PRSZOASFNSYSLJ-CSMHCCOUSA-N	182.223	-1.166	30	10	AAEE	
C=C[C@H](CO)NC(=O)N1CC(N)C1	1954553063	VUPMUMCDJWWTAZ-SSDOTTSWSA-N	185.227	-1.114	30	10	AAEE	
N#CCC(=O)N1CC[C@@H]1[C@H](O)CO	2241823417	DZBFLGAVCJQZQW-RNFRBKRXSA-N	184.195	-1.146	30	10	AAEE	
C#CC1(NC(=O)[C@H](N)[C@@H](C)O)CC1	2241867039	CBKNHEFHZSBBOL-RNFRBKRXSA-N	182.223	-1.024	30	10	AAEE	
C/N=C(\N)N(C)N	34115106	NZSMMQLRKNEBMJ-UHFFFAOYSA-N	102.141	-1.264	30	10	AAEE	
CC(=O)/C(=N\N)C(N)=O	39068456	OWBNAUGPWASADC-XVNBXDOJSA-N	129.119	-1.625	30	10	AAEE	
N#C[C@@]1(F)C(=O)N=C(O)N[C@@H]1O	39332006	TXDAAMARMYNDQO-MVHIGOERSA-N	173.103	-1.420	30	10	AAEE	
C[C@H]1CNC(=O)C(=O)N1CC=O	108332964	VDDYUIUPIQYSMZ-YFKPBYRVSA-N	170.168	-1.468	30	10	AAEE	
NC(N)=N[C@@H]1CC[C@@](O)(C(=O)O)C1	217020221	WOZNLKGOMPOPQK-FBCQKBJTSA-N	187.199	-1.372	30	10	AAEE	
C=C[C@H](C)NC(=O)[C@@H]1CNC(=O)CN1	230906788	CTIBVKQEWFIODG-BQBZGAKWSA-N	197.238	-1.235	30	10	AAEE	
O=C1COC(=O)[C@H]1[N+](=O)[O-]	238607099	VMWUMWGGEOPAOY-VKHMYHEASA-N	145.070	-1.242	30	10	AAEE	
C#CCN(CC#N)C(=O)COCCN	300896778	VIZIPKLEISBXCY-UHFFFAOYSA-N	195.222	-1.053	30	10	AAEE	
N/N=C(/N)NCc1ccc(=O)[nH]n1	306689402	OCVQFMRKNGDABD-UHFFFAOYSA-N	182.187	-1.952	30	10	AAEE	
C=C1O[C@@H](OC)[C@@H](O)[C@@H](O)[C@@H]1O	307473630	RMBYUEIYCAYMIM-JRTVQGFMSA-N	176.168	-1.415	30	10	AAEE	
C#CC(=O)NC[C@@]1(N)CCOC1	575509215	MHKDJKAEBAYELH-QMMMGPOBSA-N	168.196	-1.146	30	10	AAEE	
C#C[C@@H](CO)NC1=NCCCN1	642870594	LEDGLPOEFOTDGA-ZETCQYMHSA-N	167.212	-1.081	30	10	AAEE	
C/N=C1/NC(=O)[C@H](c2nnn(C)n2)N1	700368618	QINUFBMOPWEEAP-VKHMYHEASA-N	195.186	-2.044	30	10	AAEE	
NCC#CC(=O)NOCC(N)=O	717457015	MTELLVNZBZHTFR-UHFFFAOYSA-N	171.156	-2.518	30	10	AAEE	
C#C[C@@H](CO)N[C@H](CN)C(=O)O	718163671	IBYGQDOLHPZGCI-NTSWFWBYSA-N	172.184	-2.018	30	10	AAEE	
C[C@@H]1NCC[C@H]1N=C1NC(=O)C(=O)N1	722131315	ZZZBHXDLZDXEFZ-CRCLSJGQSA-N	196.210	-1.661	30	10	AAEE	
C#CC(=O)N[C@@H]1CNOC1	722499655	ZAFUAGSGHKPADM-RXMQYKEDSA-N	140.142	-1.361	30	10	AAEE	
C#C[C@H](CO)NC(=O)CNC(=O)NC	854772366	VODFDFYOTGZHDP-ZCFIWIBFSA-N	199.210	-1.974	30	10	AAEE	
C[C@H](NC1CN(C)C1)[C]1C#CNN1	885199700	UKEFWOINUZWRBR-ZETCQYMHSA-N	179.247	-1.121	30	10	AAEE	
O[C@@H]1COCC[C@H]1NC[C]1C#CNN1	885216920	OOSACEHPLAZOEX-RKDXNWHRSA-N	196.230	-1.674	30	10	AAEE	
CN1C#C[C-](CN[C@H]2CNC(=O)C2)N1	885687619	UNKUQQHWWWIFSY-MRVPVSSYSA-N	193.230	-1.593	30	10	AAEE	
C[C@H]1NCC[C@H]1NC(=O)[C-]1C#CON1	885758986	TZNZXOLKADKREP-RNFRBKRXSA-N	194.214	-1.119	30	10	AAEE	
CC(C)N(C)C(=O)C[N+]1=C=C(N)NN1	885854258	BRCLTNPRBKZUMU-UHFFFAOYSA-N	198.250	-1.642	30	10	AAEE	
N#C[C@H]1CNN2C(=O)NC(=O)N[C@H]12	953067715	VRIYMUAZXGJXPX-IMJSIDKUSA-N	181.155	-1.295	30	10	AAEE	
C#CCNC(=O)CNC=O	1880070794	UQPSBYBHLUMZNX-UHFFFAOYSA-N	140.142	-1.518	30	10	AAEE	
C[C@H](N)[C@@H](O)C(=O)NOCC#N	1880596008	QROZKRPZZVOEKW-CRCLSJGQSA-N	173.172	-1.734	30	10	AAEE	
C#CCNC(=O)CN[C@H](C)CN	1881080572	HGLIPZVKMOHUGP-SSDOTTSWSA-N	169.228	-1.327	30	10	AAEE	
C#CC(=O)[C@@H](O)c1nnnn1C	1881326943	QMVLSOAYFDDHRX-RXMQYKEDSA-N	166.140	-1.554	30	10	AAEE	
C[C@@H](NC[C@H](O)CC#N)C(N)=O	1881579503	JSAHZJYBZDLGQT-PHDIDXHHSA-N	171.200	-1.276	30	10	AAEE	
Cn1nnnc1C=CC(=O)C(=O)O	1883443696	USRLIBJLBGELHA-UHFFFAOYSA-N	182.139	-1.123	30	10	AAEE	
N#Cc1cn[nH]c(=N[C@@H](CN)CO)c1	1885926296	YELTYOGCOXGVOE-ZETCQYMHSA-N	193.210	-1.498	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@@H]1CN(C)C[C@@H]1O	1886068811	IOAGWBNCBICPIQ-PRJMDXOYSA-N	199.254	-1.709	30	10	AAEE	
C[C@@H](N)C#CC(=O)N1CC[C@@H](O)C1	1889799520	MGSKFMLATJISCA-HTQZYQBOSA-N	182.223	-1.070	30	10	AAEE	
C[C@H](N)C#CC(=O)N[C@H]1C[C@H](O)C1	1889817003	QKPZUVKFMQLEHK-FXQIFTODSA-N	182.223	-1.024	30	10	AAEE	
CC[C@@H](C#N)N1CC(O)(C(N)=O)C1	1915206576	XAFQRZFFAFHSCV-LURJTMIESA-N	183.211	-1.179	30	10	AAEE	
C#CC1(O)CN(C(=O)C2(N)CC2)C1	1917125553	XZSZZEZXQSDGTO-UHFFFAOYSA-N	180.207	-1.316	30	10	AAEE	
C=CCNC(=O)CNC[C@H]1CC(=O)N1	1929854537	FFQISJNTETUDPU-SSDOTTSWSA-N	197.238	-1.233	30	10	AAEE	
Cn1nnnc1C#CC1CNC1	1930582850	VCGJAYMAYLGJNX-UHFFFAOYSA-N	163.184	-1.219	30	10	AAEE	
C#C[C@@]1(O)CCN(CCNCCO)C1	1956641725	FZZKKOREHBWKEM-SNVBAGLBSA-N	198.266	-1.362	30	10	AAEE	
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OCC#CCOC[C@H](O)CO	34123432	BLYYGISCCKUWFU-SSDOTTSWSA-N	160.169	-1.648	30	10	AAEE	
C=C[C@]1(O)NC(=O)CN(C(C)=O)C1=O	34493334	OJHLOMIHCAIIBW-MRVPVSSYSA-N	198.178	-1.634	30	10	AAEE	
NC(N)(C=O)[C@@H](O)[C@@H](O)[C@H](O)CO	60174377	NGLYNYCTILIOBK-WISUUJSJSA-N	194.187	-4.126	30	10	AAEE	
C[C@@H](NC/C(N)=N/O)C(=O)N(C)C	70608961	JEXLIGHELALHOG-RXMQYKEDSA-N	188.231	-1.201	30	10	AAEE	
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C#C[C@H](NN)[C@H]1CN2CCN1CC2	229566666	MKNKFXOOHHNWRR-DTWKUNHWSA-N	180.255	-1.549	30	10	AAEE	
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[C]=N[C@]12O[C@@H]1[C@](O)([C@H](C)O)[C@@H]1O[C@@H]12	256293953	GVXPCFBDZAWTNL-NTZPWTIWSA-N	183.163	-1.571	30	10	AAEE	
O=C(O)/C=N/NS(=O)(=O)O	307062754	OCKBKVWVTJMKAJ-HNQUOIGGSA-N	168.130	-1.551	30	10	AAEE	
CC[C@@H]([C@H](O)C=O)[C@H](O)[C@H](O)CO	379249438	XLRMZKUYIOCWFI-OSMVPFSASA-N	192.211	-1.714	30	10	AAEE	
C#CCN(CC#N)C(=O)C[C@@H](O)CN	703339269	WRZUJEVKHIDCFR-MRVPVSSYSA-N	195.222	-1.319	30	10	AAEE	
NC[C@H]1CCO[C@@H]1C(=O)NO	715324050	ZWJVUZRLSKVHOD-UHNVWZDZSA-N	160.173	-1.144	30	10	AAEE	
NCC#CC(=O)NC1COC1	717433463	UWXMQOQPBPXETE-UHFFFAOYSA-N	154.169	-1.537	30	10	AAEE	
C#C[C@@H](CO)NCCC(N)=O	718161899	TVDUHGXGHPKSTR-LURJTMIESA-N	156.185	-1.555	30	10	AAEE	
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C[C-]1NC#CN/C1=N/C[C]1NC#CN1	885202524	JQAOUCLTYVABOD-UHFFFAOYSA-N	187.206	-1.351	30	10	AAEE	
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CC(=O)CNC(=O)[C-]1C#CN(C)N1	885390072	JDGXBDIXSDVCGI-UHFFFAOYSA-N	180.187	-1.366	30	10	AAEE	
C[C-]1C(N)=C=NN1CC(=O)NCC#N	885614855	FFEXTZBBQLAHPT-UHFFFAOYSA-N	192.202	-1.079	30	10	AAEE	
COC1=C([C@@]2(O)CCNC2)NC#CN1	885757504	RDUBRUHGDZBNAM-SECBINFHSA-N	195.222	-1.363	30	10	AAEE	
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C[C@H]1NC[C@]1(O)C=O	1879941936	HMWCOBGBOJSKQB-UHNVWZDZSA-N	115.132	-1.092	30	10	AAEE	
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C#CC[C@@H](Cn1cnnn1)NN	1928696673	QOBSGKSGPIWYQA-LURJTMIESA-N	166.188	-1.472	30	10	AAEE	
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C#CCS[C@@H]1NN[C@H]2NCNN21	952959976	XWYXUAZGXHIIOT-PHDIDXHHSA-N	185.256	-1.605	30	10	AAEE	
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NC(=O)NC1CN(CC#CCO)C1	1954820624	KRWQSVHSYGFGCZ-UHFFFAOYSA-N	183.211	-1.665	30	10	AAEE	
CN1CCN(C[C@H]2CO2)C[C@@H]1CO	1954822160	KSJHJDMRPDCELX-BDAKNGLRSA-N	186.255	-1.007	30	10	AAEE	
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O=C1NC(=NCCC2(O)CC2)NC1=O	2209676072	UJBPCMGZPKKDST-UHFFFAOYSA-N	197.194	-1.497	30	10	AAEE	
COCC#C[C@H](NN)c1c[nH][nH]c1=N	2209735275	PRKBGGBUBLBGDT-ZETCQYMHSA-N	195.226	-1.024	30	10	AAEE	
C#CC(CO)(CO)NC[C@H](C)N	2242289955	VKBHLTNPHKXNPT-ZETCQYMHSA-N	172.228	-1.720	30	10	AAEE	
N#C[C@@H]1CCCN1C(=O)CNN	34321793	BQOWGYCGKZMUNE-LURJTMIESA-N	168.200	-1.036	30	10	AAEE	
C[C@H](CO)NC(=O)C(=O)NCC#N	63221027	NBWWQPUCYWLMKW-RXMQYKEDSA-N	185.183	-1.877	30	10	AAEE	
NC(=O)CNCCC/C(N)=N/O	70604559	LLXOKASSKPHUEF-UHFFFAOYSA-N	174.204	-1.412	30	10	AAEE	
C#CC(=O)N1CCNC[C@H]1C#N	85806384	CAQXZSKDPIMWOI-SSDOTTSWSA-N	163.180	-1.056	30	10	AAEE	
C/N=C(\NC)N(N)CCO	104626137	CGHRWNQBMRTYDI-UHFFFAOYSA-N	146.194	-1.640	30	10	AAEE	
C#CCCN[C@@H](CN)CC(N)=O	125221909	WTPXMJKEANZHIA-SSDOTTSWSA-N	169.228	-1.198	30	10	AAEE	
C[C@@H](CC(=O)NO)[C@H](N)C(=O)O	141127185	POCFOVJFUIKJIV-UCORVYFPSA-N	176.172	-1.070	30	10	AAEE	
O=C[C@]1(O)OC[C@@H](O)[C@@H]1O	212556426	ZZXLEJIKKHORGF-WISUUJSJSA-N	148.114	-2.374	30	10	AAEE	
C=CCO[C@@H]1[C@@H](O)OC[C@@H](O)[C@H]1O	213458167	PLTVRDZJOBBWQK-NGJRWZKOSA-N	190.195	-1.372	30	10	AAEE	
C[C@@](N)([C@H](O)[C@H](O)CO)[C@@H](O)C=O	216583940	KDAJUWCMDXBIRQ-UCROKIRRSA-N	193.199	-3.022	30	10	AAEE	
COC[C@@H](CO)N[C@@H](C)/C(N)=N/O	229157895	NCOLGAVVEUWLOM-NTSWFWBYSA-N	191.231	-1.282	30	10	AAEE	
CC#CC(=O)N1CC(=O)NC(=O)[C@@H]1C	232585898	YMFRRKDGAKIUGY-LURJTMIESA-N	194.190	-1.117	30	10	AAEE	
N/N=C(\N)NC[C@H](O)C(F)(F)F	236165475	NTKIXKRRDPLMGQ-REOHCLBHSA-N	186.137	-1.312	30	10	AAEE	
N#CCC(=O)NC(=O)NCCO	238702390	ZNZVZNXJKMOZLW-UHFFFAOYSA-N	171.156	-1.282	30	10	AAEE	
N#C[C@@H](N)[C@@H]1CC(=O)N1	260306568	WCARZAWBGXEPHI-DMTCNVIQSA-N	125.131	-1.274	30	10	AAEE	
CO[C@H](C)[C@H](OC)[C@H](O)[C@H](O)C=O	308101320	FSAQNPVJIXZHBT-XUTVFYLZSA-N	192.211	-1.043	30	10	AAEE	
CN(CCO)C(=O)[C-]1NC#CN1C	642854149	TZMGQGKKQAGHNY-UHFFFAOYSA-N	182.203	-1.620	30	10	AAEE	
NC1CN(C(=O)C[C]2C#CNN2)C1	642861396	JBPMTQCZZJSICN-UHFFFAOYSA-N	179.203	-1.853	30	10	AAEE	
C[C@H](C=O)N1C[C@@H](CO)[C@@H](O)C1	698662410	AXOCYOPWVGXLHT-CSMHCCOUSA-N	173.212	-1.141	30	10	AAEE	
NC(=O)CN1CCN(CCC=O)CC1	700812434	RLBBMTOCUXNGBT-UHFFFAOYSA-N	199.254	-1.322	30	10	AAEE	
C#CCOC(=O)C[C@@H](O)CN	706901387	BWKZLHXAGDOEFJ-ZCFIWIBFSA-N	157.169	-1.128	30	10	AAEE	
CCN(O)C(=O)C1=C=C(N)N(C)N1	885449611	QYICBCAADGPRQT-UHFFFAOYSA-N	184.199	-1.043	30	10	AAEE	
N[C@H](CO)C1=NO/C(=C2/C#CON2)N1	885799473	SQURRCSHXYRERS-JGTYQTGESA-N	196.166	-2.096	30	10	AAEE	
C=CCNC(=O)[C@H]1CN(C)C(=O)CN1	885851002	PPFMHAKVOGDJBG-SSDOTTSWSA-N	197.238	-1.281	30	10	AAEE	
C#CCNC(=O)[C@H]1CN(C)CCN1C	1185261753	HIEHQNBBHCPAGZ-SECBINFHSA-N	195.266	-1.018	30	10	AAEE	
C#CC(=O)NN1C(=O)[C@@H](C)N(C)C1=O	1335600101	IEQMPJLLOLQYMK-RXMQYKEDSA-N	195.178	-1.067	30	10	AAEE	
C=C[C@@H](O)C[C@H](N)C(N)=O	1880081023	NIKVDNMXYULMNI-UHNVWZDZSA-N	144.174	-1.264	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H](C)CO	1880289858	VFZCNTNSOQCNLJ-PHDIDXHHSA-N	158.201	-1.003	30	10	AAEE	
C=C[C@@H](NC(=O)CON)C(=O)O	1880959065	SBYDZWHITQAAPZ-SCSAIBSYSA-N	174.156	-1.368	30	10	AAEE	
C#CCOCC(=O)NOC1CNC1	1882745351	UPIMFABIQMDZJB-UHFFFAOYSA-N	184.195	-1.344	30	10	AAEE	
C#CCN1CC[C@H](NCC(N)=O)C1	1884095342	WFLULUURSVYQEQ-QMMMGPOBSA-N	181.239	-1.231	30	10	AAEE	
N#C[C@@H](C[C@H]1CNCCO1)NCCO	1892728099	MLLWXCLGBGJKME-BDAKNGLRSA-N	199.254	-1.161	30	10	AAEE	
C#CCN(C)[C@@]1(C(=O)O)COC[C@H]1N	1892989773	OSCMRWPZJYVHHV-APPZFPTMSA-N	198.222	-1.268	30	10	AAEE	
C#CC1(O)CN(C[C@H]2CCC(=O)N2)C1	1917092211	RZXTYETZRHEHAK-MRVPVSSYSA-N	194.234	-1.055	30	10	AAEE	
CN=C1NC[C@@H](CO)N1	1923413283	IXBWQPRVBPASDX-BYPYZUCNSA-N	129.163	-1.474	30	10	AAEE	
C#CCOCCN(C)[C@H]1CNC[C@H]1O	1929090342	KOJVSBDPMHSECB-VHSXEESVSA-N	198.266	-1.099	30	10	AAEE	
CC(C)(ON)C(=O)N(O)CC(=O)O	1954719083	HLRNXOXNMPASHO-UHFFFAOYSA-N	192.171	-1.042	30	10	AAEE	
C#C[C@H](CO)NC(=O)C1(O)CC1	1963834750	CTLWMCFONAOROQ-ZCFIWIBFSA-N	169.180	-1.378	30	10	AAEE	
NCc1n[nH]cc1C(=O)NO	2208951181	BMBDVYYVMDGVHB-UHFFFAOYSA-N	156.145	-1.013	30	10	AAEE	
C#CC1CC(NC(=O)CO)(C(=O)O)C1	2241454144	KAFAENKHJPTPDA-UHFFFAOYSA-N	197.190	-1.039	30	10	AAEE	
C#CC(CO)(CO)N1C[C@H](N)C1=O	2242272747	JHBRGVMTZVZQMW-LURJTMIESA-N	184.195	-2.488	30	10	AAEE	
O=C1C=C[C@@](O)(CCO)[C@@H](O)C1	13327610	VTSLYCSFSJHBBV-JGVFFNPUSA-N	172.180	-1.010	30	10	AAEE	
C#CC#C/C=C/[C@H](O)[C@H](O)CO	14614398	GXHHSLSRXYXWOE-VFPASMGPSA-N	166.176	-1.107	30	10	AAEE	
O=C[C@@H]1C(=O)C(=O)N[C@@H]1O	100208881	DMIZUUWHIADKDK-VVJJHMBFSA-N	143.098	-2.181	30	10	AAEE	
CC(=O)[C@H](O)[C@H](O)C=O	148023105	JLVNMCMGUWUGCO-UHNVWZDZSA-N	132.115	-1.504	30	10	AAEE	
CNC(=O)C/N=C(\N)N=C(N)N	215553292	XOSBQRRWCYNSON-UHFFFAOYSA-N	172.192	-2.680	30	10	AAEE	
N/N=C(\N)N[C@@H]1CNC(=O)C1	229171017	WLTCQKQFPWEMCF-VKHMYHEASA-N	157.177	-2.347	30	10	AAEE	
CC(=O)N[C@H](C#N)CC(N)=O	259762903	ZQZBBHXTDCJZEF-YFKPBYRVSA-N	155.157	-1.110	30	10	AAEE	
N#CCNC1CN(S(N)(=O)=O)C1	260130494	OJFVWVRJOZBHPZ-UHFFFAOYSA-N	190.228	-2.013	30	10	AAEE	
COCC(=O)NCC#CCO	306420619	GIILGZDTRXSHGQ-UHFFFAOYSA-N	157.169	-1.255	30	10	AAEE	
O/N=C1/COC[C@@H](O)[C@H]1O	306634778	WWDPGVWDOQOQRH-RCVIUDAKSA-N	147.130	-1.431	30	10	AAEE	
CN(C)CCS(=O)(=O)NCC#N	308159196	QNYRJLVCKQMUEB-UHFFFAOYSA-N	191.256	-1.009	30	10	AAEE	
C#CCNC(=O)CCNC(=N)N	379379581	CGEYGCVGZHYSIK-UHFFFAOYSA-N	168.200	-1.391	30	10	AAEE	
CC(/C=C\NNC(=N)N)=NNC(=N)N	394702936	HEDGDGRUKPEUIH-GHELVKAKSA-N	198.234	-1.653	30	10	AAEE	
N[C@H]1CCO[C@H]1C(=O)NO	575576835	BINNGHJSCXZGBK-IUYQGCFVSA-N	146.146	-1.392	30	10	AAEE	
C#CC1(O)CCN(CC(N)=O)CC1	606255186	SAYKYYGFSNIRGB-UHFFFAOYSA-N	182.223	-1.068	30	10	AAEE	
C=CCN(C)NC[C@H](O)C(N)=O	697092729	BLGFMQTZJHOAEP-LURJTMIESA-N	173.216	-1.545	30	10	AAEE	
C=C(CNC[C@@H](O)[C@@H](C)O)C(=O)O	717381574	ZFAAJGUVJCEILY-RNFRBKRXSA-N	189.211	-1.042	30	10	AAEE	
O[C@@H](C[C]1NC#CN1)[C@H]1COCCO1	885218155	XROIHTNIWSQKRQ-JGVFFNPUSA-N	197.214	-1.247	30	10	AAEE	
CN1C(=C=N)NNC1=C1C#CNC#C1	885471163	RXGJRUKLCCWHQG-UHFFFAOYSA-N	185.190	-1.148	30	10	AAEE	
C=C[C@H](O)CN1C[C@H](O)C[C@@H]1CO	1253604760	LWUYLQWCVZKFRY-HRDYMLBCSA-N	187.239	-1.039	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H]1CC[C@H]1N	1878055324	FANPDQIBUBJPRY-GJMOJQLCSA-N	182.223	-1.166	30	10	AAEE	
C#CCC[C@H](NC(=O)CO)C(=O)O	1882342430	UBIMDMGWQIHNLJ-LURJTMIESA-N	185.179	-1.039	30	10	AAEE	
N#C[C@@H](NCCO)[C@H]1COCCO1	1883674105	ZTVHFAPGFLBTNR-HTQZYQBOSA-N	186.211	-1.124	30	10	AAEE	
CC#CCNCC(=O)NCCN	1887738750	CHIMTGCPYDVLIG-UHFFFAOYSA-N	169.228	-1.326	30	10	AAEE	
C=C[C@H](N)C(=O)NC[C@@]1(C)CC(=O)N1	1905637420	LEBPUUINYZOBDP-IMTBSYHQSA-N	197.238	-1.106	30	10	AAEE	
C#CC1(O)CN(CC(C)(CO)CO)C1	1917132035	LOQSVYCYOPNMQU-UHFFFAOYSA-N	199.250	-1.343	30	10	AAEE	
NC[C@H](O)C(=O)NO	1923207028	VJKYLAZWJGTBBB-REOHCLBHSA-N	120.108	-2.189	30	10	AAEE	
C#CCN=C1NC[C@@H](CO)N1	1923831503	RIGSJCIDMFFNPW-LURJTMIESA-N	153.185	-1.471	30	10	AAEE	
C#C[C@@H]1CCN1C(=O)Cn1cnnn1	1931387886	ZWBBNVGVOKAZOI-SSDOTTSWSA-N	191.194	-1.093	30	10	AAEE	
C#CCN(CCO)[C@H]1CNCCOC1	1934293203	SRIPKJBHPADGJL-JTQLQIEISA-N	198.266	-1.098	30	10	AAEE	
C[C@@H](O)[C@H](O)C1(C#N)CNC1	1952369175	IESDYWCBETUSLI-RITPCOANSA-N	156.185	-1.159	30	10	AAEE	
CN(CCC=O)[C@H]1CC(=O)NC1=O	1954036351	BQJNIEKRRUWCJM-LURJTMIESA-N	184.195	-1.078	30	10	AAEE	
N[C@H]1COC[C@@H]1NCC#CCCO	2209149375	UUSFKPLRLGABTA-IUCAKERBSA-N	184.239	-1.312	30	10	AAEE	
C#C[C@H](O)[C@@H](N)C(=O)O	13354062	RBWXRFBKVDBXEG-IUYQGCFVSA-N	129.115	-1.608	30	10	AAEE	
C=CCNC(=O)[C@H](C)NCC(N)=O	20361896	KHWXPJBUTRUMDR-LURJTMIESA-N	185.227	-1.248	30	10	AAEE	
NC[C@@H]1CNC/C1=N\O	34450958	SWTUBJJTFQVUFZ-HZOQHOJKSA-N	129.163	-1.005	30	10	AAEE	
N/C(CC(=O)N1CC[C@H](O)C1)=N\O	61713309	HNBXCQUVSJAJGK-YFKPBYRVSA-N	187.199	-1.284	30	10	AAEE	
NC(=O)ON1CCNCC1	81118230	QSKSMTYNPXGMOX-UHFFFAOYSA-N	145.162	-1.098	30	10	AAEE	
CNCCCNC(=O)[C@@H](N)CS	83341701	KAYBCKIEXBGFEB-LURJTMIESA-N	191.300	-1.031	30	10	AAEE	
N/N=C(/N)SCCOCCO	83590370	CUBBDWYDQWWLKU-UHFFFAOYSA-N	179.245	-1.083	30	10	AAEE	
COC[C@H](O)CN1CCNC[C@@H]1C#N	85804475	UJUKUIZBAMJZCC-DTWKUNHWSA-N	199.254	-1.209	30	10	AAEE	
O=C[C@@H]1C(=O)C(=O)N[C@H]1O	100208875	DMIZUUWHIADKDK-FONMRSAGSA-N	143.098	-2.181	30	10	AAEE	
Nc1nnc(C(=O)NO)o1	104635932	GRQOFGZJPRSHFJ-UHFFFAOYSA-N	144.090	-1.229	30	10	AAEE	
CNN=C(C(=O)O)C(=O)O	104710383	LPCGGIJMHWHMIG-UHFFFAOYSA-N	146.102	-1.269	30	10	AAEE	
O=C[C@@H](O)[C@H](F)[C@H](O)CO	215722833	PHTXLWFZUASDIV-WDCZJNDASA-N	152.121	-1.763	30	10	AAEE	
CNN/C(N)=N\NCC(=O)O	218846651	CDVXROPJGHZGHP-UHFFFAOYSA-N	161.165	-2.386	30	10	AAEE	
N#C[C@H]1C[C@@H](C(N)=O)N1	260606252	RCIGEGZBPVJROQ-DMTCNVIQSA-N	125.131	-1.274	30	10	AAEE	
OC[C@H](O)[C@H](O)C/C=N/O	306381845	AIDWGPHOVBTWBY-VAGVEMOPSA-N	149.146	-1.449	30	10	AAEE	
CC(=O)N/C(N)=C1/C(=O)COC1=O	307146645	NWEUFRVQGSHPKB-WAYWQWQTSA-N	184.151	-1.581	30	10	AAEE	
Cn1ncc(C[C@H](O)C=O)n1	307475490	KJHUHDYXCARGQF-LURJTMIESA-N	155.157	-1.083	30	10	AAEE	
C#C[C@H](O)[C@H]1COCCN1	575532857	YKCDFARREODGLO-RQJHMYQMSA-N	141.170	-1.031	30	10	AAEE	
N#CC1(CNC(C(N)=O)C(N)=O)CC1	695319258	FHYDUOJLBWHFRU-UHFFFAOYSA-N	196.210	-1.781	30	10	AAEE	
C#CCOC(=O)[C@H](N)CCO	706822153	XTFILPFZYUBPBT-ZCFIWIBFSA-N	157.169	-1.128	30	10	AAEE	
C=CCS(=O)(=O)NCC(=O)NC	711092097	FNBYJIYPUAZNFR-UHFFFAOYSA-N	192.240	-1.162	30	10	AAEE	
O=C(NCC#CCO)C1[C@@H]2COC[C@@H]12	717477437	CVNRAQOOORJDDK-HTQZYQBOSA-N	195.218	-1.009	30	10	AAEE	
C[N+]1=C=C(N2C[C@H](C#N)CC2=O)NN1	885573031	NWQJGWATVBDTIL-LURJTMIESA-N	192.202	-1.465	30	10	AAEE	
C#CC[C@H](O)C1=C=[N+](C2CNC2)NN1	885591826	FZNCHRGFTIYAIQ-VIFPVBQESA-N	193.230	-2.069	30	10	AAEE	
CCCN(O)C(=O)[C@H](O)CN	1880157967	XLIWSFNWWZVITN-RXMQYKEDSA-N	162.189	-1.066	30	10	AAEE	
C#C[C@H](N)COCC#CCO	1880176075	UNRAZRMGQCPFGU-QMMMGPOBSA-N	153.181	-1.041	30	10	AAEE	
C[C@@H](N)[C@H](O)C(=O)NCCC#N	1880596079	ROOHPNBAINZSIT-RITPCOANSA-N	171.200	-1.276	30	10	AAEE	
C=C[C@@H](N)C(=O)NS(=O)(=O)CC	1880948565	OBWQKGLEYJEDCI-RXMQYKEDSA-N	192.240	-1.034	30	10	AAEE	
N#CCNC(=O)C1=C[C@H](O)[C@@H](N)C1	1882802943	UEANVEZGTADSIH-BQBZGAKWSA-N	181.195	-1.356	30	10	AAEE	
C#CC1(O)CN([C@@H](CN)COC)C1	1917123171	RCYZMCGXVITKAL-QMMMGPOBSA-N	184.239	-1.360	30	10	AAEE	
COCCN[C@]1(C#N)COC[C@@H]1N	1930129897	GCOQOCXKGJGOBB-JGVFFNPUSA-N	185.227	-1.158	30	10	AAEE	
C#CCN(CC)C(=O)[C@H](N)CO	1931764533	HAVBOBZDTFIFMU-SSDOTTSWSA-N	170.212	-1.212	30	10	AAEE	
C[C@H](O)[C@@H](O)C1(C#N)CNC1	1952369173	IESDYWCBETUSLI-NTSWFWBYSA-N	156.185	-1.159	30	10	AAEE	
C[C@H](O)[C@H](N)C(=O)N(C)O	1953175537	HSNSCHGSNYTKHQ-IMJSIDKUSA-N	148.162	-1.458	30	10	AAEE	
N[C@@H]1C[C@H](O)CN(CC#CCO)C1	1953907960	UEFHBZHDHKGCIC-BDAKNGLRSA-N	184.239	-1.624	30	10	AAEE	
C[C@H](CC#N)N1CC(N)(C(N)=O)C1	1954872316	WSWINSHMSHHAIS-ZCFIWIBFSA-N	182.227	-1.213	30	10	AAEE	
C#CCC[C@H](N)C(=O)N[C@H](C#C)CO	1955347391	FKVTTYISOKGMPL-BDAKNGLRSA-N	194.234	-1.163	30	10	AAEE	
COC(=O)C(=O)N1CCNC[C@@H]1C#N	1955894904	ZWXRCMAHKROZGT-LURJTMIESA-N	197.194	-1.517	30	10	AAEE	
C#CCOCC(=O)N[C@@H](C)C(=O)NC	1963737811	VYCPZTINMGROPT-ZETCQYMHSA-N	198.222	-1.113	30	10	AAEE	
CC#CCN1CC[C@](O)(CO)[C@H](O)C1	2209503029	KOYKWAJZHKANBJ-ZJUUUORDSA-N	199.250	-1.200	30	10	AAEE	
C#CC1(N(C)C)CN(C(=O)CNO)C1	2242292570	ABZZRBYYTGCQJQ-UHFFFAOYSA-N	197.238	-1.259	30	10	AAEE	
O=C(O)/C=C\C1=CC(=O)[C@H](O)[C@@H]1O	14650389	RKNWFOYVGFNOMG-DREYKADXSA-N	184.147	-1.142	30	10	AAEE	
CO/N=C(\C#N)C(=O)NCN	34284405	OVZYJYGIWLFXPR-RUDMXATFSA-N	156.145	-1.455	30	10	AAEE	
OC[C@@H](O)[C@H](S)CO	39074054	AEELXMHQIJJMKP-QWWZWVQMSA-N	138.188	-1.370	30	10	AAEE	
C#CCNC(=O)[C@@H](C)N1CC(O)C1	70839443	LHAVBAYRGSTWOD-SSDOTTSWSA-N	182.223	-1.199	30	10	AAEE	
N[C@H](CCC(=O)O)C(=O)NO	82962592	BSXJLFQCFQUUQC-GSVOUGTGSA-N	162.145	-1.316	30	10	AAEE	
N#CCNC[C@H](O)CO	85247899	HKTOHXZLHMLALY-YFKPBYRVSA-N	130.147	-1.547	30	10	AAEE	
O=C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	115082801	OTIVWTQFQXQFRI-PJEQPVAWSA-N	192.167	-2.972	30	10	AAEE	
NC(N)=N[C@@H]1CN=C(N)NC1=O	218587088	GRHJEEOTSNIROK-UWTATZPHSA-N	170.176	-2.927	30	10	AAEE	
O=C[C@@H](CO)C[C@@H](C=O)CO	222665870	SPOKWINGGDUCHA-BQBZGAKWSA-N	160.169	-1.009	30	10	AAEE	
COC[C@@H](CO)N[C@H](C)/C(N)=N/O	229157915	NCOLGAVVEUWLOM-PHDIDXHHSA-N	191.231	-1.282	30	10	AAEE	
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CC(=O)[C@H](O)[C@@H](O)C=O	148022707	JLVNMCMGUWUGCO-WHFBIAKZSA-N	132.115	-1.504	30	10	AAEE	
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C[C@H]1COC[C@](C=O)(CO)N1	307610666	FTDXYZPRZPRALE-BQBZGAKWSA-N	159.185	-1.075	30	10	AAEE	
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O=C1N=C(NO)C(=NO)C(=O)N1	383478295	RJIMDDRYTGEUMA-UHFFFAOYSA-N	172.100	-1.556	30	10	AAEE	
CN1N[C@H](O)C(=O)N[C@H]1S	504603566	PXQJNSRMJAXCJD-QWWZWVQMSA-N	163.202	-1.916	30	10	AAEE	
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CN1NC#C[C-]1C(=O)OCC#N	885275054	VISVODVTDBBOCL-UHFFFAOYSA-N	164.144	-1.004	30	10	AAEE	
C=C[C@@H](N)C(=O)N=c1nnn(C)[nH]1	1882533937	GLZWAXFOVFIHPE-SCSAIBSYSA-N	182.187	-1.916	30	10	AAEE	
C#CCNC(=O)[C@@H](N)C1(O)CCC1	1882799405	IAIYVTVXUGUORJ-SSDOTTSWSA-N	182.223	-1.022	30	10	AAEE	
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C=C1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1O	306858798	ZZGPOUNZJXAGLM-XZBKPIIZSA-N	176.168	-2.026	30	10	AAEE	
O=C1NCC(=N/O)/C1=N\O	307170515	AXCKXOYPSQLHHB-MFDSWNTHSA-N	143.102	-1.223	30	10	AAEE	
C[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1S	307174796	FFQHZVCTOADGQE-KGJVWPDLSA-N	180.225	-1.256	30	10	AAEE	
ON=C1OC[C@H](O)[C@H](O)[C@H]1O	307931911	VVHMPHDSCSTZAB-YVZJFKFKSA-N	163.129	-2.113	30	10	AAEE	
O=C1N=C(NN=CC2CC2)NC1=O	379361964	GEQGAYYHNWQOBN-UHFFFAOYSA-N	180.167	-1.016	30	10	AAEE	
C#C[C@]1(O)CCN(C(=O)[C@H](C)N)C1	575568231	PHVUBJMCAHZLPE-CBAPKCEASA-N	182.223	-1.070	30	10	AAEE	
COC(=O)C1(O)CN(CC=O)C1	714472590	CLEWQQKMVNHCPD-UHFFFAOYSA-N	173.168	-1.595	30	10	AAEE	
O=C(NCC#CCO)[C@H]1COCCN1	717559493	ABKOTQODRKMCRE-MRVPVSSYSA-N	198.222	-1.913	30	10	AAEE	
C#CC[C@H](CO)NC(=N)N	717825313	ZTDJYKIECDKZLU-RXMQYKEDSA-N	141.174	-1.146	30	10	AAEE	
C#C[C@H](CO)NCC[S@](C)=O	718197360	FRFUVLVFYMKTQR-HQJQHLMTSA-N	175.253	-1.051	30	10	AAEE	
C#C[C@H](CO)NC(=O)C(C)(C)O	854773243	GITLMVLISXQTEU-ZCFIWIBFSA-N	171.196	-1.132	30	10	AAEE	
CC1=C=C([C@H](N)[C]2NC#CN2C)NN1	885205703	XGQQXPABIARZBF-QMMMGPOBSA-N	190.230	-1.249	30	10	AAEE	
O=C1C#C[C](N2C(=O)C=CC2=O)NN1	885205813	KVUCAYJOSAMSPK-UHFFFAOYSA-N	190.138	-1.961	30	10	AAEE	
O[C@@H]1CCOC[C@@H]1NC[C]1C#CNN1	885216970	YIDJJDNDQUMCCM-DTWKUNHWSA-N	196.230	-1.674	30	10	AAEE	
N[C@H]1COC[C@H]1N1C#CNN1	885247981	UUVAQIBLRNRKOQ-NTSWFWBYSA-N	154.173	-2.044	30	10	AAEE	
CN1C#C/C(=C2/NC#C[C-](C=O)N2)N1	885520348	LRPCRECSYQOZLB-CMDGGOBGSA-N	187.182	-1.549	30	10	AAEE	
C#CC(=O)NCCN1CC[C@H](O)C1	1333912423	FMNCRWUEXGCABW-QMMMGPOBSA-N	182.223	-1.198	30	10	AAEE	
N#C[C@H](CO)NC(=O)Cc1cnc[nH]1	1569054904	FJWDMOMBSZVKLV-SSDOTTSWSA-N	194.194	-1.047	30	10	AAEE	
[O-][N+](O)=C=C1NCCCN1CCO	1616046415	PQNSLXOAMSEDMU-UHFFFAOYSA-N	187.199	-1.315	30	10	AAEE	
CN(O)C(=O)[C@@H]1C[C@H](O)CCN1	1880679004	ALCIMOGZSURQNO-RITPCOANSA-N	174.200	-1.053	30	10	AAEE	
CN=C(NN)N[C@H]1COC[C@@H]1F	1881204694	LUWKYROPUHUPIA-WHFBIAKZSA-N	176.195	-1.238	30	10	AAEE	
C#C[C@H](CO)N=c1nc(CO)[nH]s1	1882395150	OWIXXSJHOJCNOR-RXMQYKEDSA-N	199.235	-1.142	30	10	AAEE	
C#CC(=O)NC[C@@]1(O)CCCNC1	1883988048	VKLNJBVFTWXGQA-SECBINFHSA-N	182.223	-1.150	30	10	AAEE	
C#CC#CC1CN(C(=O)[C@H](N)CO)C1	1887354057	ZHFBAYWYSSRYON-SECBINFHSA-N	192.218	-1.599	30	10	AAEE	
C[C@H](N)C#CC(=O)NCCC(=O)O	1889816010	FIEJANRYDRZFKL-LURJTMIESA-N	184.195	-1.072	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@@H]2CC[C@@H]2N)C1	1905521842	NTONIEICYSIWFU-SFYZADRCSA-N	194.234	-1.070	30	10	AAEE	
C[C@]1(C(=O)NCC#CCO)CCN1	1912922528	ZQMLEPFMPOTQCE-SECBINFHSA-N	182.223	-1.150	30	10	AAEE	
C#CCCS(=O)(=O)NCCON	1928415268	POWSXPLSAJENGX-UHFFFAOYSA-N	192.240	-1.181	30	10	AAEE	
NCC#CC(=O)N1C[C@@H](O)C2(CC2)C1	1930239139	WCLSPMUOLVVRQA-MRVPVSSYSA-N	194.234	-1.068	30	10	AAEE	
N#CCN1C[C@@H](N)C[C@H](C(N)=O)C1	1931172890	GZLBZVMTCBSONI-BQBZGAKWSA-N	182.227	-1.356	30	10	AAEE	
C#CCN(CCO)C[C@H]1CC(=O)N1	1933493203	RVUCNCKKYSSDIT-MRVPVSSYSA-N	182.223	-1.198	30	10	AAEE	
CN(CC#CCO)CC(N)=O	1953287568	LCBFTDXLKNAXEH-UHFFFAOYSA-N	156.185	-1.601	30	10	AAEE	
C#C[C@@H](CO)NC[C@@H]1COCCN1	1954094562	XIYMWZNQNPYVIX-DTWKUNHWSA-N	184.239	-1.442	30	10	AAEE	
C=C[C@H](C)N(CC(N)=O)CC(N)=O	1954837622	SUSHPRMXKXOEBO-LURJTMIESA-N	185.227	-1.167	30	10	AAEE	
CN(C(=O)C(=O)NCC#N)C1CNC1	1957289619	LWIPYTKOEQGXSI-UHFFFAOYSA-N	196.210	-1.944	30	10	AAEE	
C#C[C@]1(O)CCN(C[C@H](N)[C@@H](C)O)C1	1957357937	AQJRMHCICZKHLW-UTLUCORTSA-N	198.266	-1.236	30	10	AAEE	
CC#C[C@@H](NC)[C@H](O)c1nnn(C)n1	2209452869	UZCGAFVAFYHGQE-RQJHMYQMSA-N	195.226	-1.145	30	10	AAEE	
CN1CCN(C[C@H](N)CO)C[C@@H]1C#N	2241785903	CYKPDZIACQFHPD-IUCAKERBSA-N	198.270	-1.554	30	10	AAEE	
C#CC(CO)(CO)N[C@H]1CCCNC1	2242288057	CYZSMPCQHQPLFI-VIFPVBQESA-N	198.266	-1.315	30	10	AAEE	
O=C1C=CC(=O)C1(O)CO	5133123	ASRUSYCVDJKOBU-UHFFFAOYSA-N	142.110	-1.582	30	10	AAEE	in-vitro
C=CCNC(CO)(CO)CO	59409954	VPEMWWJOKPAUOM-UHFFFAOYSA-N	161.201	-1.522	30	10	AAEE	
C=CC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	115720925	ZMFLKZINFYQUJM-NGJRWZKOSA-N	192.211	-2.002	30	10	AAEE	
CNS(=O)(=O)N[C@@H](C)/C(N)=N/O	160983971	SPBKJTDVAKYPBQ-VKHMYHEASA-N	196.232	-1.825	30	10	AAEE	
C#CC[C@H](N)C(=O)Cc1nnn(C)n1	236149059	SMNSLSLGPXFEOC-LURJTMIESA-N	193.210	-1.328	30	10	AAEE	
COC[C@H](O)[C@@H](O)C=O	238378692	DKECSTUFCCTWLZ-WHFBIAKZSA-N	134.131	-1.447	30	10	AAEE	
N=C1NC(=O)NC(=O)C1=NO	263612198	XXVDFSPMXBAMHO-UHFFFAOYSA-N	156.101	-1.367	30	10	AAEE	
N#C[C@@H]1O[C@H](O)[C@H](N)[C@@H](O)[C@H]1O	306217648	NACBCYDOPYBSOA-ZSNZIGRDSA-N	174.156	-2.724	30	10	AAEE	
C=C[C@H](O)[C@@H](O)[C@@H](O)C=NO	307918577	DXDIXUGZSDRZGN-HCWXCVPCSA-N	161.157	-1.285	30	10	AAEE	
C#C[C@@H](O)Cn1cc(CN)nn1	697002333	HTJVPHJHRSATAO-SSDOTTSWSA-N	166.184	-1.269	30	10	AAEE	
N#CCCNC(=O)C[C@H](O)CN	703305214	YAVIQMQMSUFNQA-LURJTMIESA-N	171.200	-1.274	30	10	AAEE	
C#CCNC(=O)[C@@H](OC)C(=O)O	713291367	RUGOFPSIXVBUPN-RXMQYKEDSA-N	171.152	-1.165	30	10	AAEE	
NCC1(C(=O)NCC#CC(=O)O)CC1	717473097	XVRLIAQWANHCFG-UHFFFAOYSA-N	196.206	-1.071	30	10	AAEE	
O=C(NCC#CCO)OCCO	717489140	KEAVGAGITBDHFA-UHFFFAOYSA-N	173.168	-1.299	30	10	AAEE	
O=C1CC[C@H](CNCC#CCO)N1	717563387	PKZFPXOWCIBPIX-MRVPVSSYSA-N	182.223	-1.150	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H](C)CN	718141541	MOGHIODJTNUBIL-RNFRBKRXSA-N	170.212	-1.309	30	10	AAEE	
C#CC(=O)N1CCO[C@H](CC(N)=O)C1	1334365249	OWPFIWJZBKCZCB-SSDOTTSWSA-N	196.206	-1.278	30	10	AAEE	
O=C(CS)NC1([C@H](O)CO)CC1	1881137225	FIVJPVDUBGAKTI-RXMQYKEDSA-N	191.252	-1.082	30	10	AAEE	
C[C@@H](N)[C@H](O)C(=O)N1CC(C#N)C1	1881802733	GSUJMJSESVZIHQ-VDTYLAMSSA-N	183.211	-1.324	30	10	AAEE	
C#C[C@@H](N)COC[C@@H](O)CN(C)C	1881940279	DGDOBELYWNHUOP-BDAKNGLRSA-N	186.255	-1.114	30	10	AAEE	
C#CCN1CC[C@](O)(C(=O)O)[C@@H](O)C1	1893820987	ZDDWAPPUMBAJEI-IONNQARKSA-N	199.206	-1.498	30	10	AAEE	
C#CC(=O)N(CCO)C1COC1	1915688053	GHIOGUDSHUJJEI-UHFFFAOYSA-N	169.180	-1.161	30	10	AAEE	
CN=C(NC)N(C)CC(CO)CO	1921778382	LKSZFHPPXVPSBS-UHFFFAOYSA-N	189.259	-1.276	30	10	AAEE	
C#CC1CN(C(=O)C[C@@H](O)CN)C1	1930585894	OEAGHBWNDFYRLY-MRVPVSSYSA-N	182.223	-1.212	30	10	AAEE	
C#C[C@@H](CO)N=c1cc(NN)cn[nH]1	1955266026	FMANTFYIIZDEOD-LURJTMIESA-N	193.210	-1.410	30	10	AAEE	
C=C(CO)CN1C[C@@H]2C[C@H]1[C@@H](O)[C@H]2O	1955549197	NRVONEZPYMWHAC-AATLWQCWSA-N	199.250	-1.039	30	10	AAEE	
N#CC1CN(C[C@]2(O)CNC[C@H]2O)C1	1956214945	PLOKXPWOEHNFRX-RKDXNWHRSA-N	197.238	-1.863	30	10	AAEE	
O=C1NC(=O)[C@H]2CN(C[C@@H]3CO3)C[C@@H]12	1956253172	ZFPDQKUAOYWOIE-QYNIQEEDSA-N	196.206	-1.410	30	10	AAEE	
C#CC#CCN=c1[nH]cnc(=NC)[nH]1	1957136992	RVVUHZWNXUHRTP-UHFFFAOYSA-N	187.206	-1.194	30	10	AAEE	
CC#C[C@@H](N)[C@@H](O)c1nnnn1C	2209122028	NRBNQSCXJUPYOT-PHDIDXHHSA-N	181.199	-1.406	30	10	AAEE	
OC[C@@H]1O[C@@H]1[C@H]1O[C@H]1CO	5084587	ZLJAPDAAIPZOTO-BXKVDMCESA-N	146.142	-1.494	30	10	AAEE	
C=CCNCC(=O)NC[C@@H](O)CO	86139947	LSGWNGCESXOKJP-SSDOTTSWSA-N	188.227	-1.769	30	10	AAEE	
C#CCNC(=O)[C@@H]1CNC(=O)CN1	230814094	LXNDWCVAHVNMNY-LURJTMIESA-N	181.195	-2.176	30	10	AAEE	
CCNC(=O)NC(=O)[C@@H](C#N)NC=O	238241515	BVTILHSDMXTEEL-RXMQYKEDSA-N	198.182	-1.530	30	10	AAEE	
CN1C[C@@H]2C(=O)NC(=O)[C@H]2[C@@H]1C#N	259996752	GRJULUFXPFQYMC-HCWXCVPCSA-N	179.179	-1.287	30	10	AAEE	
CC#CC(=O)N1CC[C@](O)(C(N)=O)C1	306520561	KBHMIUHKWNOZDJ-SECBINFHSA-N	196.206	-1.542	30	10	AAEE	
C=C1O[C@H]([C@H](O)CO)[C@H](O)[C@H]1O	307287936	WIABWBMPXKJGQA-XZBKPIIZSA-N	176.168	-2.026	30	10	AAEE	
Cn1nnc(CNCC#N)n1	307383508	DNMBNVREOPWVSZ-UHFFFAOYSA-N	152.161	-1.177	30	10	AAEE	
O=CCN1CCOC[C@H](O)C1	307407817	FBIGTWCRVZGECH-SSDOTTSWSA-N	159.185	-1.122	30	10	AAEE	
N#C[C@@H]1CN([C@H]2COC[C@@H]2O)CCO1	307591055	BXOWJIUMWMVUPX-VGMNWLOBSA-N	198.222	-1.030	30	10	AAEE	
C[C@H](CO)CN=C1NCC(O)CN1	692060145	ZANPIAQRAXRGCK-LURJTMIESA-N	187.243	-1.476	30	10	AAEE	
COCCNC(=NN)c1nnn(C)n1	697203822	JUJKIMLTHMZFHF-UHFFFAOYSA-N	199.218	-1.934	30	10	AAEE	
C[C@@H](CN)C(=O)NCC#CCO	717463313	IFDFTMYCFVYEJU-ZETCQYMHSA-N	170.212	-1.307	30	10	AAEE	
NCC#CC(=O)NCC1[C@H]2COC[C@H]12	717526363	XQKYPUXTRQMKMT-RKDXNWHRSA-N	194.234	-1.043	30	10	AAEE	
C#CC[C@H](O)CNC(=O)[C@@H]1CCN1	717896271	QGPMWWBKMKEHCH-YUMQZZPRSA-N	182.223	-1.151	30	10	AAEE	
C[N+]1=C=C(C[C@H](N)[C]2NC#CN2)NN1	885206454	LCHJFOPJBCYDKH-ZETCQYMHSA-N	192.226	-2.477	30	10	AAEE	
O=C1CCOC[C@@H]1OC[C]1C#CNN1	885215145	NANFJRSIAGMIPR-VIFPVBQESA-N	195.198	-1.038	30	10	AAEE	
CN1C#C[C-](C[C@@H](N)C(N)=O)N1	885299275	ZSOPSMMVJJWJRF-ZCFIWIBFSA-N	167.192	-1.868	30	10	AAEE	
O=C(CN1C#CNN1)[C@@H]1CCOC1	885389396	YLTDOIUMEJKCDA-SSDOTTSWSA-N	181.195	-1.165	30	10	AAEE	
NCC[C-]1N/C(=C2\C#CC#CN2)NO1	885558070	JKMRHSVWMIPXCW-CLFYSBASSA-N	189.198	-1.314	30	10	AAEE	
C#C[C@@H](C)NC(=O)[C-]1C#CC(=O)NN1	885573023	LQEOXKPSLCPTNL-ZCFIWIBFSA-N	190.182	-1.706	30	10	AAEE	
CN1C#CN/C1=C1\C[C@@H](C(=O)O)ON1	885743340	XVYGEFTYFQOGDS-ZHURGCMGSA-N	195.178	-1.013	30	10	AAEE	
C#CCC[C@@H](O)CNC(=O)CC(N)=O	1321648590	OXRPXEBSBDALIT-SSDOTTSWSA-N	198.222	-1.248	30	10	AAEE	
C#C[C@H](C)N(C)C(=O)C(N)=O	1352227531	CMLNEDDQMNSWHU-YFKPBYRVSA-N	154.169	-1.048	30	10	AAEE	
C=CC1(O)CN(C(=N)NN)C1	1880407988	PHBBMFMIOOJPGH-UHFFFAOYSA-N	156.189	-1.383	30	10	AAEE	
C#C[C@H](C)NC(=O)[C@H](CN)CO	1881070413	ZMMZYXJGHLLZON-NKWVEPMBSA-N	170.212	-1.309	30	10	AAEE	
CN1C[C@H](N)[C@H](OCC#CCO)C1	1881670201	LSGZXACVVXOOEZ-DTWKUNHWSA-N	184.239	-1.360	30	10	AAEE	
Cn1cnnc1C#CC1(O)COC1	1881914109	BHEKFVYZLKPTIV-UHFFFAOYSA-N	179.179	-1.072	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@@H](CO)COC	1882541245	SSXRJFSWDCSSJM-NKWVEPMBSA-N	188.227	-1.377	30	10	AAEE	
C=CCONC(=O)[C@]1(O)CCNC1	1882572984	WDDFPFLOCLBXSP-QMMMGPOBSA-N	186.211	-1.055	30	10	AAEE	
N#CCON[C@@](CN)(CF)C(=O)O	1893177445	GZIDPRSACUBRIQ-ZCFIWIBFSA-N	191.162	-1.217	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H]1CC12CNC2	1914723784	MRRQNMYZMDFTKQ-HTQZYQBOSA-N	194.234	-1.294	30	10	AAEE	
NCC#CC(=O)N(CCO)C1COC1	1915523339	HNNLLKLGGIOIMU-UHFFFAOYSA-N	198.222	-1.832	30	10	AAEE	
N#CC[S@@](=O)CCNCCN	1923469997	FPEGBFNEZZOGDG-LLVKDONJSA-N	175.257	-1.193	30	10	AAEE	
CNNS(=O)(=O)CCC#N	1926461136	MQCJDQIZHRXARA-UHFFFAOYSA-N	163.202	-1.046	30	10	AAEE	
C#CCNCC(=O)Nc1ncn(C)n1	1929088319	MSIIIMPGBFMIGP-UHFFFAOYSA-N	193.210	-1.024	30	10	AAEE	
N#C[C@@]1(N2CCOCC2)COC[C@@H]1N	1930141303	MJUPNMSYRJATNF-DTWKUNHWSA-N	197.238	-1.062	30	10	AAEE	
N#CCN(CC#N)[C@@H]1CNC[C@H]1O	1930182288	ZMPFAFQXEUDYKH-HTQZYQBOSA-N	180.211	-1.332	30	10	AAEE	
C#C[C@@H](CO)NC[C@@H]1CCN1	1930819820	ZQJRCBBOGMYMPG-YUMQZZPRSA-N	154.213	-1.068	30	10	AAEE	
C#CCN[C@H]1CN(CCOC)C[C@H]1O	1935154675	WEVHILKGRCBGON-VHSXEESVSA-N	198.266	-1.099	30	10	AAEE	
N#CCN1CC(O)(CO)C1	1953169587	VDQRUCQHSVHYMU-UHFFFAOYSA-N	142.158	-1.451	30	10	AAEE	
C#CCN(C)C(=O)[C@@H](N)[C@@H](C)O	1953765530	APCOFMHFXYBYPY-RQJHMYQMSA-N	170.212	-1.214	30	10	AAEE	
C#CC[C@@H](C)N=c1nnc(=N)[nH][nH]1	2209172892	LDODGFMHXOIXDI-RXMQYKEDSA-N	178.199	-1.075	30	10	AAEE	
CCNC(=O)CNC/C(N)=N/O	70605437	FVNKHGVVJCFBKG-UHFFFAOYSA-N	174.204	-1.542	30	10	AAEE	
CN1CCC(N/C(N)=N/N)CC1	82967134	QGQUKAUELMIWGD-UHFFFAOYSA-N	171.248	-1.141	30	10	AAEE	
CNC(=O)CS/C(N)=N/N	83589659	ITWVTCTZJRGHAO-UHFFFAOYSA-N	162.218	-1.346	30	10	AAEE	
O=C1C(O)=C(O)O[C@]1(O)[C@@H](O)CO	145600588	OLSHTNNJBSUGSE-LBNWCAIBSA-N	192.123	-2.087	30	10	AAEE	
C=C(CNCCNC(N)=O)C(=O)O	236230640	YERVHNPYBHNLBS-UHFFFAOYSA-N	187.199	-1.115	30	10	AAEE	
CC(=O)[C@H](C#N)C(=O)NC(N)=O	238191885	OXMRGSHJMAQNOI-BYPYZUCNSA-N	169.140	-1.090	30	10	AAEE	
O=C[C@H](O)[C@@]1(CO)CO1	238692442	LNUGMQOXQQZUEJ-CRCLSJGQSA-N	132.115	-1.693	30	10	AAEE	
N/C(=N\O)N1CC[C@@H](O)[C@H](CO)C1	306655976	LBISMWNAUXJBBS-NTSWFWBYSA-N	189.215	-1.635	30	10	AAEE	
NCC(=NO)[C@H](O)[C@@H](O)[C@@H](O)CO	308082652	SFNVHIXESBYCMT-ZLUOBGJFSA-N	194.187	-3.150	30	10	AAEE	
CNCC1=N/C(=C2/C#CON2)NO1	642839499	TVXGBXNYWAGYPN-FNORWQNLSA-N	180.167	-1.196	30	10	AAEE	
CN1NNN=C1C1=C=N[S+]=C1CN	642852184	YQISKQVITJFISN-UHFFFAOYSA-N	197.247	-2.007	30	10	AAEE	
C[C@H](Cn1nnc(C#N)c1N)C(N)=O	713482001	JALCQRWZLNRBCU-SCSAIBSYSA-N	194.198	-1.147	30	10	AAEE	
NC[C@H]1C[C@@H]1C(=O)NCC#CC(=O)O	715195881	LLYKBCWXSBBCEX-RQJHMYQMSA-N	196.206	-1.215	30	10	AAEE	
NCC#CC(=O)NCCCC(N)=O	717443839	MYGDTEVTJOGNGQ-UHFFFAOYSA-N	183.211	-1.670	30	10	AAEE	
CC(=O)NCCC(=O)NCC#CCO	717458565	DMZXVGMATLMCQS-UHFFFAOYSA-N	198.222	-1.376	30	10	AAEE	
O=C(NCC#CCO)[C@@]12CNC[C@@H]1C2	717481515	PZSOKXWZEYGPIA-WPRPVWTQSA-N	194.234	-1.292	30	10	AAEE	
C[C@H]1CN(C(=O)C#CCN)CC(=O)N1	717567337	FTUDEHVZOVYQCU-ZETCQYMHSA-N	195.222	-1.705	30	10	AAEE	
Cn1[nH]nnc1=NCC#CC(=O)O	717653657	MALKRXKBSZURDM-UHFFFAOYSA-N	181.155	-1.868	30	10	AAEE	
NC[C@H]1C[C@H](NC(=O)[C]2C#CNN2)C1	885211195	XVRZDELUQNELGH-LJGSYFOKSA-N	193.230	-1.559	30	10	AAEE	
NC1=C=N[C-](n2c(O)n[nH]c2=O)C#C1	885610709	HVPAGVNRTRVJEH-UHFFFAOYSA-N	190.142	-1.856	30	10	AAEE	
NC[C@H]1C[C@@H](NC(=O)[C-]2C#CON2)C1	885754065	BTDNATCVFRCXNV-KNVOCYPGSA-N	194.214	-1.132	30	10	AAEE	
CN1C#C[C-]([C@@H](O)[C@H]2COCCO2)N1	885892452	JDKXZLUOTGIDGP-RKDXNWHRSA-N	197.214	-1.294	30	10	AAEE	
C#CCNC(=O)[C@H](O)C(C)(C)O	899975561	MCPVDMDHYZOVPF-LURJTMIESA-N	171.196	-1.132	30	10	AAEE	
CCOC(=O)C#C[C@@H](O)CO	1615671132	FRDFGBRIKVKMOC-ZCFIWIBFSA-N	158.153	-1.094	30	10	AAEE	
C#CCCN1C[C@H](O)[C@H](O)[C@@H]1CO	1877828130	VYCZYXJVYHBLJO-XHNCKOQMSA-N	185.223	-1.592	30	10	AAEE	
O=C(NO)[C@@H]1NC[C@@H](O)[C@H]1O	1877832291	JDIKIZKAPQGYDE-BXXZVTAOSA-N	162.145	-2.815	30	10	AAEE	
NC[C@@H](CO)C(=O)NO	1879973490	KNOPVSKRRLJHAS-VKHMYHEASA-N	134.135	-1.941	30	10	AAEE	
C#CCN1CC[C@H](NC(=N)NN)C1	1884094824	QLVUEDJKNVEQRA-ZETCQYMHSA-N	181.243	-1.318	30	10	AAEE	
C#CCN1CC[C@H](NC(=O)CO)C1	1884095832	BDGPBKPYDXYKLY-QMMMGPOBSA-N	182.223	-1.198	30	10	AAEE	
C#CCON[C@](C)(CN)C(=O)O	1893142867	WTDCHBBHIPSMCC-SSDOTTSWSA-N	172.184	-1.057	30	10	AAEE	
N#C[C@]1(NCCCO)CCOC[C@H]1N	1929556090	YSHBWVGJWPZBEZ-RKDXNWHRSA-N	199.254	-1.032	30	10	AAEE	
C#CC[C@H](O)CN[C@H]1COC[C@@H]1N	1930133220	CRYJQMYDQIWKEV-CIUDSAMLSA-N	184.239	-1.314	30	10	AAEE	
C[C@H](NOCC#N)C(=O)NC(N)=O	1930358558	CZHFBOPDUNUUDS-BYPYZUCNSA-N	186.171	-1.385	30	10	AAEE	
C#C[C@H](NN)[C@@H]1CCS1(=O)=O	1930853069	MEIDAIXXTPPPIG-WDSKDSINSA-N	174.225	-1.361	30	10	AAEE	
CNC1(C(=O)N(C)O)COC1	1953332501	CAZBLZDQBSNPRG-UHFFFAOYSA-N	160.173	-1.178	30	10	AAEE	
CNCCNC(=O)C(=O)NCC#N	1954223180	JMVAZFZWIFFNNR-UHFFFAOYSA-N	184.199	-2.038	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@@H]2C[C@H]2N)C1	1954306122	WPJDOUGSIYKFBX-RNFRBKRXSA-N	180.207	-1.460	30	10	AAEE	
C#CC[C@@H](CO)NC(=O)CCNO	1954715503	INGHBLQBCXIBDR-ZETCQYMHSA-N	186.211	-1.144	30	10	AAEE	
C=C(CNC)CN1CC(O)(C(N)=O)C1	1956274690	BFZOJJXHKCGECQ-UHFFFAOYSA-N	199.254	-1.706	30	10	AAEE	
N#C[C@@H]1CN(C[C@@H](N)CO)CCO1	2241776937	AQZKHHUWXMBBJP-HTQZYQBOSA-N	185.227	-1.470	30	10	AAEE	
N#C[C@@H]1CN(C[C@H](N)CO)CCO1	2241794117	AQZKHHUWXMBBJP-JGVFFNPUSA-N	185.227	-1.470	30	10	AAEE	
C#CCN(OC)C(=O)[C@H]1CNCCO1	2241798599	VKDYZVJGYYBRRM-MRVPVSSYSA-N	198.222	-1.002	30	10	AAEE	
N#C[C@H]1NC(=O)[C@H]1N	39428487	COSWOCLSNXBQQB-GBXIJSLDSA-N	111.104	-1.664	30	10	AAEE	
N/C(CNC=O)=N/O	82411715	RLIVTSWYMZYIJD-UHFFFAOYSA-N	117.108	-1.521	30	10	AAEE	
C#CCN1CC(=O)NCC1=O	83094850	DZIFXKPCPXWCPC-UHFFFAOYSA-N	152.153	-1.422	30	10	AAEE	
O=S1(=O)O[C@H]2[C@@H]3O[C@H](C[C@H]31)[C@H]2O	117092513	HRXXRCJBTLVTET-QZABAPFNSA-N	192.192	-1.384	30	10	AAEE	
OC[C@H](O)[C@H](O)CS	146231017	COTLQGQWDIMCKQ-IUYQGCFVSA-N	138.188	-1.370	30	10	AAEE	
CC#CCC(N)(C(N)=O)C(N)=O	203258295	SFNYAWXGSJUOQY-UHFFFAOYSA-N	169.184	-1.932	30	10	AAEE	
O=C(O)[C@H](O)[C@H](S)C(=O)O	220900638	HWZUJWAYJVFDSM-NCGGTJAESA-N	166.154	-1.185	30	10	AAEE	
CN1CCC[C@@H]1CN/C(N)=N/N	226060237	AHFONKNEQPAGGT-ZCFIWIBFSA-N	171.248	-1.141	30	10	AAEE	
C#C[C@H](C)NC[C@H](N)C(N)=O	235526746	KZHONPOPTUGEIM-WDSKDSINSA-N	155.201	-1.590	30	10	AAEE	
O=C[C@@H](O)O[C@H](O)C(O)O	238695062	GWSRJJGBNXJVPO-OKKQSCSOSA-N	152.102	-2.851	30	10	AAEE	
C[C@@H]1O[C@H](S)[C@H](O)[C@H](O)[C@@H]1O	306468469	SGCGFOOGTWZYCQ-YDMGZANHSA-N	180.225	-1.256	30	10	AAEE	
N/C(CN1CCNC(=O)CC1)=N\O	306527370	XILRLDRAWINKFD-UHFFFAOYSA-N	186.215	-1.445	30	10	AAEE	
N#C[C@@H]1NC[C@H](O)[C@H](O)[C@@H]1O	307403624	KOTKTRIZKDUYEA-AZGQCCRYSA-N	158.157	-2.436	30	10	AAEE	
C=C[C@@H](O)[C@H](O)[C@@H](O)[C@H](C)O	307742611	VQRLRZICBRKMFJ-VZFHVOOUSA-N	162.185	-1.364	30	10	AAEE	
C#CCN(C)C(=O)C(=O)C(=O)O	307968643	FHLMHFMESAYHLP-UHFFFAOYSA-N	169.136	-1.268	30	10	AAEE	
C=N/C(=C\N)C(N)=O	387824071	UCTRXNUYZCMUDV-IHWYPQMZSA-N	113.120	-1.028	30	10	AAEE	
N=C=C1C#C[C-](C(=O)NCCO)O1	642848975	MMDUGQGQTIYIQL-UHFFFAOYSA-N	179.155	-1.207	30	10	AAEE	
C=C(CN)CN1C[C@@H](O)C[C@@H]1CO	698153076	SODOGKJZKTXJQB-BDAKNGLRSA-N	186.255	-1.071	30	10	AAEE	
NS(=O)(=O)NC[C]1C#CNN1	885197911	VWAQFIQHPRTDCN-UHFFFAOYSA-N	175.193	-2.620	30	10	AAEE	
C#C[C@@H](CO)NC1=C=C(O)NN=[C]1	885198652	YOZHZIUHQJRVOZ-LURJTMIESA-N	178.171	-1.082	30	10	AAEE	
N[C@@H]1CCOC[C@@H]1OC[C]1C#CNN1	885216950	VEBUADXJVBFCLV-BDAKNGLRSA-N	196.230	-1.280	30	10	AAEE	
CNC[C-]1NN/C(=C2\C#CC#CN2)O1	885558978	BYLLGKGQLKLJAN-CLFYSBASSA-N	189.198	-1.444	30	10	AAEE	
C#C[C@H](CO)NC(=O)C1(O)COC1	1556796101	OOJGSWRBYRSEIC-ZCFIWIBFSA-N	185.179	-2.142	30	10	AAEE	
O=C(NO)[C@@H]1NC[C@@H](O)[C@@H]1O	1880495407	JDIKIZKAPQGYDE-JJYYJPOSSA-N	162.145	-2.815	30	10	AAEE	
C=C[C@H](N)C(=O)NC[C@@H](O)CF	1880949067	BOSRKUDJZHDWGF-WDSKDSINSA-N	176.191	-1.054	30	10	AAEE	
C#C[C@@H](C)NC(=O)[C@@H](O)[C@H](C)N	1881230165	AVBDEFAKFITMAM-VQVTYTSYSA-N	170.212	-1.168	30	10	AAEE	
C#CCN(C)C1CN(C[C@H](O)CN)C1	1888665404	XARKDEFBEIMIHE-SNVBAGLBSA-N	197.282	-1.445	30	10	AAEE	
CCN(O)C(=O)[C@@H](N)CO	1923405770	CPSAJGWZSSLWDJ-BYPYZUCNSA-N	148.162	-1.456	30	10	AAEE	
C#C[C@@H](C)[C@H](NN)c1nnn(C)n1	1925490246	VQYDSFBEBKFPRN-RITPCOANSA-N	180.215	-1.016	30	10	AAEE	
O=C(O)[C@@H]1C[C@H](O)CN1CC#CCO	1934402042	BKKLQLDQQYCPMI-YUMQZZPRSA-N	199.206	-1.498	30	10	AAEE	
N#C[C@@]1([C@H](O)CO)CCNC1	1952757367	QCYNASYIGRNBCS-RQJHMYQMSA-N	156.185	-1.157	30	10	AAEE	
O=C[C@H]1C(=O)CCNC1=O	1953179864	ITIAEZGWQVFYHT-BYPYZUCNSA-N	141.126	-1.110	30	10	AAEE	
C#CC(=O)N(O)CC(=O)O	1953187237	YKIAXXNUMFQVPI-UHFFFAOYSA-N	143.098	-1.078	30	10	AAEE	
NCC#CC(=O)N[C@H]1CN2CC[C@H]1C2	1955315663	IBZDAOVSZOZQJK-IUCAKERBSA-N	193.250	-1.231	30	10	AAEE	
OCCC#CCNC1CNC1	2208942027	YFNKMSYCXVQXSK-UHFFFAOYSA-N	154.213	-1.066	30	10	AAEE	
COCC#CC(=O)[C@@]1(O)CN[C@H]1C	2209263602	DJXKUBNFIXVCNB-IONNQARKSA-N	183.207	-1.072	30	10	AAEE	
Cn1c(O)cc(=O)n(C[C@H]2CO2)c1=O	2241373734	WKZKSOHKLGCSJS-YFKPBYRVSA-N	198.178	-1.349	30	10	AAEE	
C#CC(CO)(CO)NC[C@H]1CCN1	2242273435	RKDFMDUSZYBVGX-MRVPVSSYSA-N	184.239	-1.706	30	10	AAEE	
N[C@H]1C(=O)N(O)C[C@H]1CCO	27863758	PWSSXKJEHOCYMU-RFZPGFLSSA-N	160.173	-1.456	30	10	AAEE	
C#C[C@H]1[C@@H](N)C(=O)N1S(=O)(=O)O	34068338	HGNLFHAIJFSFEC-IUYQGCFVSA-N	190.180	-2.040	30	10	AAEE	
O=C[C@@H](O)[C@H](O)C[C@H](O)CO	34089255	FRJOXJBNQDZEBI-KVQBGUIXSA-N	164.157	-2.350	30	10	AAEE	
O=C1CCNC(=O)/C1=N\O	39049933	OEFLUNBCLHBHRZ-DAXSKMNVSA-N	142.114	-1.094	30	10	AAEE	
N[C@@H]1COC[C@H]1C(=O)NO	85374375	YFBZGLNRHFFWGS-QWWZWVQMSA-N	146.146	-1.535	30	10	AAEE	
C#CCNCc1cn(CCO)nn1	85418707	XDGUCKCNKCLWEE-UHFFFAOYSA-N	180.211	-1.007	30	10	AAEE	
O=C[C@H](F)[C@H](O)[C@H](O)[C@@H](O)CO	142838804	AOYNUTHNTBLRMT-OMMKOOBNSA-N	182.147	-2.402	30	10	AAEE	
N/N=C(\N)NCCCCO	236164431	MZGVFEQOYYXXJX-UHFFFAOYSA-N	146.194	-1.463	30	10	AAEE	
CN1C(=O)[C@@]2(C#N)CC[C@H]1C(=O)N2	260154802	RVVZDIYXDVURTD-XNCJUZBTSA-N	179.179	-1.001	30	10	AAEE	
C#CC(=O)N1C[C@@H](O)[C@@H](CO)C1	306213670	LVPARBOYTCIXHZ-RNFRBKRXSA-N	169.180	-1.569	30	10	AAEE	
N#CC[C@@H]1O[C@H](C#N)[C@H](O)[C@@H]1O	306454874	MQGSEXFALKAZLZ-WNJXEPBRSA-N	168.152	-1.087	30	10	AAEE	
C=CC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O	307301815	UXQYUCFMZFTEHY-FKSUSPILSA-N	190.195	-1.636	30	10	AAEE	
CNC(=O)C(C)(C)NCC(N)=NO	312813971	WUYXTIJZBHBIEQ-UHFFFAOYSA-N	188.231	-1.153	30	10	AAEE	
O=C1CN(CC=NO)C(=O)N1	387966737	OUWHOYNQUVZDMF-UHFFFAOYSA-N	157.129	-1.002	30	10	AAEE	
COCC#CCOC[C@@H](N)CO	696185758	HEKZTECJUFFIFN-QMMMGPOBSA-N	173.212	-1.028	30	10	AAEE	
CC(=O)C1=C=[N+]([C@H](C)C(N)=O)NN1	885404958	CKFHALZKJMYHMW-SCSAIBSYSA-O	183.191	-1.962	30	10	AAEE	
N[C-]1C#CN=C=C1[C-](O)N1CC(O)C1	885612578	OKAQLVAVKHSFDS-UHFFFAOYSA-N	191.190	-1.414	30	10	AAEE	
CN1CCC[C@@H]1C(=O)C1=C=[N+](C)NN1	885687846	GPOCOBJEVFQQGN-MRVPVSSYSA-N	195.246	-1.132	30	10	AAEE	
C#C[C@@H](C)NC(=O)[C@H](O)CN	1880157725	UTXORDXMIFWKHP-PHDIDXHHSA-N	156.185	-1.556	30	10	AAEE	
C#CCN(C)C(=O)[C@@H](O)CN	1880161920	RJBMBEVWRHRGTG-LURJTMIESA-N	156.185	-1.602	30	10	AAEE	
C[C@@H](CC#N)NC(=O)[C@H](O)CN	1880597772	MHQSAAGMVPOGOJ-NTSWFWBYSA-N	171.200	-1.276	30	10	AAEE	
C#CCN(CC#N)C(=O)[C@H](O)CN	1881772306	ASBMNWOLFMJSKD-SSDOTTSWSA-N	181.195	-1.709	30	10	AAEE	
C#CCN(CC#CC)C(=O)[C@H](O)CN	1884516678	HQIPLANIJPKLNF-SECBINFHSA-N	194.234	-1.209	30	10	AAEE	
CC#CCN1CCNC(=O)[C@@H]1C(N)=O	1886208712	SEBZVAKPQDCVGK-ZETCQYMHSA-N	195.222	-1.705	30	10	AAEE	
CO[C@@H](CCN)C(=O)NOCC#N	1889920876	HYQCKHSABHSIQN-LURJTMIESA-N	187.199	-1.078	30	10	AAEE	
C#CCON[C@@]1(C(=O)O)CCNC1	1892914436	JKGGMDXIQLYJAO-QMMMGPOBSA-N	184.195	-1.043	30	10	AAEE	
CN1C[C@@H](O)[C@H](NC(=O)C#CCN)C1	1928757530	FKVRCVWNLYBPCF-HTQZYQBOSA-N	197.238	-2.260	30	10	AAEE	
C#CC(=O)[C@@](C)(O)[C@H]1CNCCO1	1929231910	VBFWIQHRCCYUGP-RKDXNWHRSA-N	183.207	-1.072	30	10	AAEE	
C#C[C@H](C)N1CC(N)(C(N)=O)C1	1953659240	ZRVIHVMKLFKMGG-LURJTMIESA-N	167.212	-1.494	30	10	AAEE	
COC1(C(N)=O)CN(C(=O)CC#N)C1	1955617073	IBHNGDHGHKBKRY-UHFFFAOYSA-N	197.194	-1.387	30	10	AAEE	
CC[C@@H](C#N)C(=O)NC1(CO)CNC1	1957288126	MLIYBJQMLWACKI-ZETCQYMHSA-N	197.238	-1.013	30	10	AAEE	
COCC#C[C@@H](N)c1nnnn1C	2209253035	LTXNTMVLUYSKGJ-ZCFIWIBFSA-N	181.199	-1.140	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H]1CCOC1=O	2241866663	QSTSDQUCTZCCSL-RITPCOANSA-N	184.195	-1.069	30	10	AAEE	
N#CCNC(=O)CNCCCO	35604977	NABYXQVNZWXUJZ-UHFFFAOYSA-N	171.200	-1.402	30	10	AAEE	
CN1CCN(CCC=O)C(=O)C1=O	62543143	FFGBVIBUYDMYBY-UHFFFAOYSA-N	184.195	-1.124	30	10	AAEE	
O=C[C@H]1OC[C@H](O)[C@H]1O	77977944	LUMDVVXXGDUTEH-VPENINKCSA-N	132.115	-1.694	30	10	AAEE	
O=C[C@H]1CC(=O)N(O)C1=O	100208957	WWSKDEVHTRQYBF-GSVOUGTGSA-N	143.098	-1.050	30	10	AAEE	
COCCNS(=O)(=O)NCC#N	161219586	ZNPCZMPTNQJIEA-UHFFFAOYSA-N	193.228	-1.420	30	10	AAEE	
N#CCNC(=O)CNC1(C(=O)O)CC1	203659676	YXZPBLWIMXKSKN-UHFFFAOYSA-N	197.194	-1.167	30	10	AAEE	
N#C/C(=N\O)C(=O)OC[C@H](O)CO	217372519	UXUSHJIOEXNFNL-HZOQHOJKSA-N	188.139	-1.763	30	10	AAEE	
C#CCNCC(=O)NC[C@H](O)C(N)=O	228732606	SOJVWECTSFQAIK-LURJTMIESA-N	199.210	-2.828	30	10	AAEE	
O=C1C(O)=C(O)O[C@@]1(O)[C@H](O)CO	306482681	OLSHTNNJBSUGSE-IPSUSAMASA-N	192.123	-2.087	30	10	AAEE	
C[C@H](S)C(=O)N[C@H]1CONC1=O	306757906	TWNDXAVAAMSDLL-IMJSIDKUSA-N	190.224	-1.149	30	10	AAEE	
N#C[C@@H]1NN[C@H]2NC(=O)NC(=S)[C@H]12	307006718	FPIGEBWCNODSHY-PZGQECOJSA-N	197.223	-1.431	30	10	AAEE	
Cn1nnc(COS(C)(=O)=O)n1	696752114	ACKJMDSCXIFBDU-UHFFFAOYSA-N	192.200	-1.314	30	10	AAEE	
C[C@H](NCC#N)[C@H](O)CO	699007134	KNMIHILQXPBTFB-NTSWFWBYSA-N	144.174	-1.159	30	10	AAEE	
C#CC[C@H](CO)NC(=O)C1CNC1	717699657	RKNCVJWESKIMAU-MRVPVSSYSA-N	182.223	-1.294	30	10	AAEE	
C#CC(=O)N[C@@H]1COCC[C@H]1N	721625376	HASBKKQLUPOPFJ-RNFRBKRXSA-N	168.196	-1.148	30	10	AAEE	
C#CCONC(=O)[C@]1(O)CCOC1	855606135	HZWSYDQYYOMHNH-QMMMGPOBSA-N	185.179	-1.181	30	10	AAEE	
N[C@H]1COC[C@H]1NC(=O)[C]1C#CNN1	885215225	JCZHTGDGADUZRV-CAHLUQPWSA-N	195.202	-2.571	30	10	AAEE	
C[N+]1=C=C(C(=O)[C@H](N)C2CC2)NN1	885375798	NSLAHPOHBTWLDB-SSDOTTSWSA-N	181.219	-1.489	30	10	AAEE	
N=C=C1C#C/C(=N/[C@H]2CNOC2)NN1	885573067	XWDFBXAMTSSPCR-ZETCQYMHSA-N	191.194	-1.468	30	10	AAEE	
C[C@H](NC(=O)[C-]1C#CON1)C1CNC1	885756324	YABJBTDOKMEHRD-LURJTMIESA-N	194.214	-1.262	30	10	AAEE	
C#CCNC(=O)[C@H](C)[C@@H](O)CNC	1340541342	RTKWRVHFXYTQRY-SFYZADRCSA-N	184.239	-1.048	30	10	AAEE	
CON=CC(=O)NC(C)(CO)CO	1633863725	DGNAVKIQOJHNMO-UHFFFAOYSA-N	190.199	-1.522	30	10	AAEE	
O=C(CS)N[C@]1(CO)C[C@H](O)C1	1881410400	ZRPZZLAXVACZQL-IAQIWYKVSA-N	191.252	-1.082	30	10	AAEE	
C=CCN(CC(=O)O)C[C@@H](O)CN	1882185681	KPTTTYNWLNFAGZ-ZETCQYMHSA-N	188.227	-1.121	30	10	AAEE	
NCC[C@H](O)C(=O)NCC#CCO	1882594212	LDCWGLYXRCMGIS-ZETCQYMHSA-N	186.211	-2.192	30	10	AAEE	
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C#CCONC(=O)[C@@H](N)[C@H](C)O	1953766639	MTRWEZIRLFOAFC-WDSKDSINSA-N	172.184	-1.625	30	10	AAEE	
NC[C@]1(O)CCCN(CC#CCO)C1	1955107377	VLOUZNKHGFFWIF-SNVBAGLBSA-N	198.266	-1.232	30	10	AAEE	
N#CC1CN(C(=O)[C@@H]2CNCCO2)C1	1956218053	KLWDKZWNJATQEQ-QMMMGPOBSA-N	195.222	-1.043	30	10	AAEE	
C#CC1(O)CN(CC2(NC)COC2)C1	1957044413	JNHBGODMZVPULS-UHFFFAOYSA-N	196.250	-1.345	30	10	AAEE	
C[C@H](N)CN(C)C(=O)C(=O)NCC#N	1957288940	BEKBHKXACQTTMB-LURJTMIESA-N	198.226	-1.568	30	10	AAEE	
C#C[C@@H]1COCCN1C(=O)CON	2208749917	SXAYHLWVKDEEDI-SSDOTTSWSA-N	184.195	-1.263	30	10	AAEE	
C#C[C@H]1COCCN1C(=O)[C@@H](N)CO	2208750340	XHDIRMWIWSUQNO-YUMQZZPRSA-N	198.222	-1.833	30	10	AAEE	
N#CCNC(=O)COC1CNC1	62809863	OGXJADZTNGTRCU-UHFFFAOYSA-N	169.184	-1.385	30	10	AAEE	
N[C@H]1NNC(=O)[C@@H]1[N+](=O)[O-]	100182227	SLJOIJUENOSRON-NCGGTJAESA-N	146.106	-2.449	30	10	AAEE	
O=C[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	113661242	GASTVENZHLNOPA-ZXXMMSQZSA-N	178.140	-3.013	30	10	AAEE	
O=CCO[C@H](C=O)CO	238715182	HATUQJXYFABJDZ-RXMQYKEDSA-N	132.115	-1.238	30	10	AAEE	
O=[S@]1O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O1	307195062	QRHCPSBZWHXUBW-LFOOCDKMSA-N	196.180	-1.941	30	10	AAEE	
CO[C@@H]1OC[C@H](O)[C@@H](C=O)[C@H]1O	307401142	BMODQZUFGRNIFR-XZBKPIIZSA-N	176.168	-1.474	30	10	AAEE	
N#C[C@@H]1COCCN1S(N)(=O)=O	307455640	XKRMNBMDLIETDS-RXMQYKEDSA-N	191.212	-1.586	30	10	AAEE	
C#CCCOC(=O)[C@@H](O)CN	706550548	HPRPVBXSLNCYBU-LURJTMIESA-N	157.169	-1.128	30	10	AAEE	
C=C[C@@H](CO)NC(=O)CCN	717481485	PVGBBXQUTNSULR-LURJTMIESA-N	158.201	-1.002	30	10	AAEE	
O=C(NC[C@H]1CCN1)[C]1C#CNN1	885199559	VOKVTSYXYHLHAJ-ZCFIWIBFSA-N	179.203	-1.935	30	10	AAEE	
CN1C#C[C-](C(=O)N2CC(C)(O)C2)N1	885754145	JCAFZHBIPIQDQZ-UHFFFAOYSA-N	194.214	-1.478	30	10	AAEE	
C#C[C@@H](CO)/N=C1/N[C-](N)N=C=C1F	885799579	ODZUYAGDSAKMRV-YFKPBYRVSA-N	195.177	-1.089	30	10	AAEE	
C[C@H](NC(=O)[C@H](O)C=O)C(=O)O	1866087378	CQSPTSRCQHYDBP-IUYQGCFVSA-N	175.140	-1.865	30	10	AAEE	
C#C[C@H](C)NC(=O)[C@H](N)CCO	1881239084	RJBXKCFPTZVCPW-NKWVEPMBSA-N	170.212	-1.166	30	10	AAEE	
CNC(=O)CNC[C@H](O)CC#N	1881579791	PLSGCUNCOGWWRA-ZCFIWIBFSA-N	171.200	-1.403	30	10	AAEE	
C=C[C@@H](NC(=O)[C@H](O)CN)C(=O)O	1882536082	GUYPSYFBCBTELW-RFZPGFLSSA-N	188.183	-1.939	30	10	AAEE	
C=C[C@@H](CO)NC(=O)[C@H](O)CCN	1882600639	IZYXHHJYDITHAQ-NKWVEPMBSA-N	188.227	-1.641	30	10	AAEE	
C#CCOC1CN(C(=O)[C@@H](O)CN)C1	1884517995	WPHUDROEZSKPHB-QMMMGPOBSA-N	198.222	-1.833	30	10	AAEE	
C#C[C@]1(O)CCN(C[C@H](O)[C@H](C)N)C1	1884557093	XVNKNHXSKYGIFZ-GUBZILKMSA-N	198.266	-1.236	30	10	AAEE	
C#C[C@H]1CCN1C(=O)[C@@]1(O)CCNC1	1886138680	PAECYXCCCNEEBL-WCBMZHEXSA-N	194.234	-1.055	30	10	AAEE	
C[C@@](CN)(NOCC#N)C(=O)O	1893179340	YWSDVZNOAMFSLR-LURJTMIESA-N	173.172	-1.167	30	10	AAEE	
C=C[C@@H](C)NC(=O)[C@@H](N)CO	1931763499	OQDHVEKJNGRGCQ-RITPCOANSA-N	158.201	-1.003	30	10	AAEE	
C#C[C@H](N)[C@H](O)CCS(C)(=O)=O	1951588416	GYBKFAIWTYDNQB-NKWVEPMBSA-N	191.252	-1.258	30	10	AAEE	
C#C[C@@H](CO)N1CC(=O)NC1=O	1953425286	DGWLSMOLYIQVKA-YFKPBYRVSA-N	168.152	-1.468	30	10	AAEE	
C#CC(=O)N[C@H]1C[C@@H](O)[C@H](O)[C@@H]1O	1954830035	MYZUGWCJKDTJCG-LAHCRNKXSA-N	185.179	-2.409	30	10	AAEE	
C#CCC(=O)N1CC(N)(C(N)=O)C1	1954871636	NSFHSUTXPHINQF-UHFFFAOYSA-N	181.195	-1.965	30	10	AAEE	
C=C(CN1CCNC[C@H]1C(N)=O)OC	1956833852	SBSFBALXJYDTJW-QMMMGPOBSA-N	199.254	-1.094	30	10	AAEE	
N#C/C(=N\O)C(=O)NC(N)=O	39293949	PVACLFWULIFYKF-KRXBUXKQSA-N	156.101	-1.465	30	10	AAEE	
N#C[C@H](N)[C@@H]1C[C@H]1C(N)=O	104649601	KKRFJOOBYWWXBW-WDCZJNDASA-N	139.158	-1.041	30	10	AAEE	
O=CNCCCNC(=O)C[N+](=O)[O-]	216684721	YCZDANGUIABQRV-UHFFFAOYSA-N	189.171	-1.485	30	10	AAEE	
[N-]=[N+]=N[C@@H]1[C@H](C=O)O[C@@H](CO)[C@@H]1O	225952554	VBOZQOSQTPUFLC-AZGQCCRYSA-N	187.155	-1.015	30	10	AAEE	
C#CC[C@H](N)C(=O)N[C@H]1CNC(=O)C1	229089812	KFPLSPFCMOPADJ-RQJHMYQMSA-N	195.222	-1.658	30	10	AAEE	
C#CC(NC(N)=O)NC(N)=O	238583761	MDFVOBHGEJXOQU-UHFFFAOYSA-N	156.145	-1.718	30	10	AAEE	
O=CCC[C@@H]1NC[C@H](O)[C@@H](O)[C@@H]1O	238702982	JIXYANCSXBWFIF-RULNZFCNSA-N	189.211	-1.980	30	10	AAEE	
CCN1C(=O)NC(=O)C(=NO)C1=O	255967174	CLSHTQNDYYWWDG-UHFFFAOYSA-N	185.139	-1.085	30	10	AAEE	
N#C[C@@H](N)CN1CC(=O)NC1=O	261045813	IOLOSCGXCSJUDE-SCSAIBSYSA-N	168.156	-1.611	30	10	AAEE	
C[C@H]1CN(C[C@H](N)C#N)CC(=O)N1C	261053275	KEVYDUHDZHSIFH-JGVFFNPUSA-N	196.254	-1.000	30	10	AAEE	
CN(CCCO)CC(=O)NCC#N	300769048	CIQOHFNKYIDROW-UHFFFAOYSA-N	185.227	-1.060	30	10	AAEE	
OC[C@@H]1O[C@H](S)[C@H](F)[C@H](O)[C@@H]1O	306274129	FHBZJNPKUPJJSC-SXUWKVJYSA-N	198.215	-1.307	30	10	AAEE	
O=C1NC[C@H](C(=O)NO)N1	306482848	OGHPTNDRYKNHFA-UWTATZPHSA-N	145.118	-1.827	30	10	AAEE	
CC#CC(=O)N[C@H]1CN(C)NC1=O	307096861	DCAPQUFMLRUILF-LURJTMIESA-N	181.195	-1.529	30	10	AAEE	
CN/C(=N\N)NCc1nnn(C)n1	307113492	AVBIAXSZMKWWJH-UHFFFAOYSA-N	184.207	-2.251	30	10	AAEE	
CC[C@H](C(=O)[N@@H+]([O-])O)[N+](=O)[O-]	360452976	ORMAKDBLEGKIFT-GSVOUGTGSA-N	164.117	-1.660	30	10	AAEE	
C#CCNCC(=O)N[C@H]1CONC1=O	393749620	QELKAPFKCQDCAU-LURJTMIESA-N	197.194	-2.245	30	10	AAEE	
C[C@H](O)CN1C#CNN1	642858598	IUKRDHNHFFCUDF-YFKPBYRVSA-N	127.147	-1.390	30	10	AAEE	
NCC#CC(=O)N[C@@H](CO)C(=O)O	717471234	ALGZBCQMDPSVKQ-YFKPBYRVSA-N	186.167	-2.490	30	10	AAEE	
NCC#CC(=O)N1CC[C@H](CO)C1	717564258	PNJNCTUSRVBBRP-QMMMGPOBSA-N	182.223	-1.211	30	10	AAEE	
C#CC[C@@H](O)CN[C@@H]1CC(=O)NC1=O	717878251	GDNPQJUXMUHKOL-RNFRBKRXSA-N	196.206	-1.625	30	10	AAEE	
C#C[C@H](CO)NC(=N)NC(=N)N	718130368	WAIYDYNBWHHGLX-SCSAIBSYSA-N	169.188	-2.012	30	10	AAEE	
C#C[C@@H](CO)NC(=O)COCCN	718142864	GTMGSLJQHZJHEC-ZETCQYMHSA-N	186.211	-1.928	30	10	AAEE	
CC[C@@H](CN)N=C1NC(=O)C(=O)N1	722113371	PAXSOHIDNGQZKY-BYPYZUCNSA-N	184.199	-1.674	30	10	AAEE	
C=CC[N+]1=C=C(C2(O)CNC2)NN1	885375693	JVDJGUNKUIBBOP-UHFFFAOYSA-N	181.219	-1.904	30	10	AAEE	
O=C(NC[C-]1C#CON1)C1CNC1	885389280	KYFFKRNMZAMVGB-UHFFFAOYSA-N	180.187	-1.650	30	10	AAEE	
C[C@H](O)C1=C=[N+]([C@@H](C)C(N)=O)NN1	885449402	AEUBWNLLJLRALF-WHFBIAKZSA-O	185.207	-2.170	30	10	AAEE	
C#C[C@H](CO)N[C@H]1CCN2C#CN[C-]12	885575774	DTQSHMLJNWFGPM-BDAKNGLRSA-N	190.226	-1.345	30	10	AAEE	
CN1NC#C[C-]1C(=O)N1CC=CCN1	885593698	OIAQEYKLHPPGRR-UHFFFAOYSA-N	191.214	-1.168	30	10	AAEE	
CC1(O)CN(C2=N[C-](CN)NC#C2)C1	885688204	QDPUEKAOMLTYQK-UHFFFAOYSA-N	193.230	-1.536	30	10	AAEE	
CNC1CC(NC(=O)[C-]2C#CON2)C1	885757572	YCVPKHAQRMTQGH-UHFFFAOYSA-N	194.214	-1.119	30	10	AAEE	
OC[C@@H]1COCCN1C[C-]1C#CON1	885892410	DTCDIWDDDALFRN-SECBINFHSA-N	197.214	-1.293	30	10	AAEE	
C=C(CO)C(=O)N[C@H]1CNC(=O)C1	1633280306	LZKVZFNXTYQGHD-ZCFIWIBFSA-N	184.195	-1.460	30	10	AAEE	
O=CCN1C[C@H](O)[C@H](O)[C@H]1CO	1877843893	FBQSCGSJYRGLRN-DSYKOEDSSA-N	175.184	-2.416	30	10	AAEE	
O=C(NO)C1(F)CNC1	1879967004	KNJQUEFRCMVPGH-UHFFFAOYSA-N	134.110	-1.197	30	10	AAEE	
C#C[C@H](N)COCc1nn[nH]n1	1880673987	JQIYSBMIZAFOSU-YFKPBYRVSA-N	167.172	-1.323	30	10	AAEE	
C#C[C@H](N)CO[C@@H]1CCNC1=O	1880674024	KGTXBSSZATVADR-NKWVEPMBSA-N	168.196	-1.148	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@@H]1CCCNC1=O	1886066177	HBTQJDWXZADMTC-RNFRBKRXSA-N	197.238	-1.106	30	10	AAEE	
C=C[C@H](O)[C@H](N)CS(C)(=O)=O	1886378383	RGUVDLPBGQDWNX-RITPCOANSA-N	179.241	-1.095	30	10	AAEE	
C#C[C@H](C)C(=O)[C@@]1(O)COC[C@@H]1N	1925414004	KZOHZNKBSYDKFL-ACLDMZEESA-N	183.207	-1.087	30	10	AAEE	
C#CCN(CC#C)[C@H]1CNC[C@H]1O	1930180313	AMFCRUMLBRCXPE-VHSXEESVSA-N	178.235	-1.113	30	10	AAEE	
C#C[C@@H]1CCN(C[C@H](N)C(N)=O)C1	1930573644	QRMUSDHOHFPBIS-SFYZADRCSA-N	181.239	-1.246	30	10	AAEE	
C#CCN(CCOC)[C@@H]1CNC[C@H]1O	1932556800	UGGHFDQFIGFNOS-NXEZZACHSA-N	198.266	-1.099	30	10	AAEE	
C=C(CO)CN1CCNC(=O)C1	1934319103	PCNZSQLUHWMNBI-UHFFFAOYSA-N	170.212	-1.033	30	10	AAEE	
OC1CNC(=NCCC2COC2)NC1	1956464143	KAIFOPXRJTWKTP-UHFFFAOYSA-N	199.254	-1.067	30	10	AAEE	
C#CC1(O)CN(CC2(CO)CNC2)C1	1956816156	TUXSAVDDVHLPLU-UHFFFAOYSA-N	196.250	-1.752	30	10	AAEE	
C[C@H](C#N)C(=O)N1CCNC[C@H](O)C1	1957289212	GJCDAMSHQDTZHF-SFYZADRCSA-N	197.238	-1.061	30	10	AAEE	
CC#C[C@@H](N)[C@@H](O)c1nnn(C)n1	2209121094	GJJWMCQDHRABIJ-PHDIDXHHSA-N	181.199	-1.406	30	10	AAEE	
C#CC(CO)(CO)N[C@@H](C)[C@@H](C)N	2242289706	SFDUWEFIZBVXEN-SFYZADRCSA-N	186.255	-1.332	30	10	AAEE	
OCC#CCN=c1[nH]nc(CO)o1	2242447443	WSGROPKCYZKEME-UHFFFAOYSA-N	183.167	-1.609	30	10	AAEE	
NC(=O)NCC/C(N)=N/O	54155741	XYCJNGMUYYTRMI-UHFFFAOYSA-N	146.150	-1.209	30	10	AAEE	
CC[C@](C)(O)CN/C(N)=N/N	83466280	UQTUDSGTAYHPLE-LURJTMIESA-N	160.221	-1.075	30	10	AAEE	
CON=C(C(N)=O)C(N)=O	104636829	MHIXOQXRXDCMMA-UHFFFAOYSA-N	145.118	-2.041	30	10	AAEE	
C#C[C@@H](O)C[C@@H](N)C(=O)O	200175207	HHGQBMHJPJMZRN-RFZPGFLSSA-N	143.142	-1.218	30	10	AAEE	
CO[C@H](O)C#CCOC(=O)C#CCO	238407353	UCVRBIHFKSFJOK-QMMMGPOBSA-N	198.174	-1.507	30	10	AAEE	
N#C[C@H](CC(N)=O)N1CCNC(=O)C1	261042406	DBFNDBWHTOPVTA-LURJTMIESA-N	196.210	-1.814	30	10	AAEE	
C[C@@H]1CNC(=O)C(=O)N1C[C@@H](N)C#N	261099252	XVWHDTMSCHLFHE-RITPCOANSA-N	196.210	-1.816	30	10	AAEE	
N/N=C(\N)NC1COCCOC1	306443621	ADFBLIQXQKNHJS-UHFFFAOYSA-N	174.204	-1.820	30	10	AAEE	
C[C@H](CN/C(N)=N/O)c1nnn[nH]1	307071461	GODGBLNYUDEMKK-GSVOUGTGSA-N	185.191	-1.403	30	10	AAEE	
COC(=O)C[C@@H](C)NC(N)=NN	308016624	RZXDGMBMBQJEGV-SCSAIBSYSA-N	174.204	-1.284	30	10	AAEE	
N#C[C@@H]1CNCCN1[C@H]1CCNC1=O	691446414	GKMRUWCZNPTJNT-SFYZADRCSA-N	194.238	-1.328	30	10	AAEE	
CN(C)C[C@@H](N)C(=O)NCCC#N	702338161	BJIPCORNMNWGRF-SSDOTTSWSA-N	184.243	-1.095	30	10	AAEE	
C#CC[C@H](CO)NC(=N)NC(=N)N	717823347	GOZPOHOTIZPLKK-RXMQYKEDSA-N	183.215	-1.622	30	10	AAEE	
C#CCN(C)S(=O)(=O)CCON	722208517	NORWCLQOZIPHGX-UHFFFAOYSA-N	192.240	-1.229	30	10	AAEE	
N[C@@H]([C]1NC#CS1)[C-]1NC#CN1	885199160	ANGQBHNCQNFFPR-RXMQYKEDSA-N	178.220	-1.341	30	10	AAEE	
O[C@@H]1CCOC[C@H]1NC[C]1NC#CN1	885216913	OEVWZZCEGHLCCZ-HTQZYQBOSA-N	196.230	-1.674	30	10	AAEE	
O=C1C#C[C-](C(=O)N2CCCC2)NN1	885612452	CMBDOQQAHAHERI-UHFFFAOYSA-N	192.198	-1.221	30	10	AAEE	
CN1C#CN[C-]1C(=O)N[C@H]1CCNC1	885687629	VQJVZWDIFJTYQU-ZETCQYMHSA-N	193.230	-1.593	30	10	AAEE	
C[N+]1=C=C(C(=O)[C@@H]2COCCN2)NN1	885802897	XQOZHMQJPTXVNV-ZETCQYMHSA-N	197.218	-2.237	30	10	AAEE	
C=C(CO)C(=O)N[C@@H]1COC[C@H]1O	1624248575	AELIQFZOOQKYIG-RNFRBKRXSA-N	187.195	-1.589	30	10	AAEE	
N#CCNC(=O)[C@@H](O)C=O	1866087621	SNNVDUNSXVCHDQ-BYPYZUCNSA-N	142.114	-1.814	30	10	AAEE	
C#C[C@@H](CO)N[C@@H]1CN[C@@H]1C	1880430639	KRSKFVMAALLRHB-GJMOJQLCSA-N	154.213	-1.070	30	10	AAEE	
CN(C[C@H](O)CC#N)C(CO)CO	1884120962	BEJROJFMXLSDQP-MRVPVSSYSA-N	188.227	-1.454	30	10	AAEE	
CC#CCC(=O)N1C[C@H](O)[C@@H](O)C1	1884278040	XPHZICMKGZZZFC-YUMQZZPRSA-N	183.207	-1.036	30	10	AAEE	
O=C(O)CN(O)C(=O)C1(O)CC1	1889042316	LVTLZMSVLKOMNR-UHFFFAOYSA-N	175.140	-1.186	30	10	AAEE	
C#CC(=O)[C@]1(O)CNC[C@@H](OC)C1	1892658884	AEJARCUYHDNHHP-IONNQARKSA-N	183.207	-1.072	30	10	AAEE	
C[C@@H]1NC[C@@]1(NCC#CCO)C(=O)O	1893214840	VMNOPHMDOMYOAD-CBAPKCEASA-N	198.222	-1.613	30	10	AAEE	
C#C[C@H](CO)N[C@@]1(C(=O)O)CC[C@H]1N	1893265264	RVVABKCMXQSEQD-BHNWBGBOSA-N	198.222	-1.485	30	10	AAEE	
C#C[C@H](O)[C@H]1[C@@H]2OCCN[C@@H]21	1929947650	WVWBMTOLTPMHLC-OSMVPFSASA-N	153.181	-1.033	30	10	AAEE	
N#CCN(CC#N)[C@@H]1CNC[C@@H]1O	1930182290	ZMPFAFQXEUDYKH-SFYZADRCSA-N	180.211	-1.332	30	10	AAEE	
CNOCC(=O)NOCC#N	1930362666	YUYOCFBVFBGRSV-UHFFFAOYSA-N	159.145	-1.291	30	10	AAEE	
C#CCONC(=O)C[C@]1(O)CCNC1	1955555798	GLYRWAFFEBRFFK-SECBINFHSA-N	198.222	-1.218	30	10	AAEE	
C#C[C@@H](CO)N=c1nnn(C)[nH]1	2209011661	AJXWBEZZEGJKSC-YFKPBYRVSA-N	167.172	-1.962	30	10	AAEE	
C#C[C@@]1(O)CCN(c2nnn(C)n2)C1	2209576518	CDULXIWFSUIFIP-MRVPVSSYSA-N	193.210	-1.216	30	10	AAEE	
OC[C@@H]1O[C@@H](S)[C@@H](O)[C@@H](O)[C@H]1O	4507567	JUSMHIGDXPKSID-RUTHBDMASA-N	196.224	-2.284	30	10	AAEE	
O=C[C@]1(O)OC[C@H](O)[C@H](O)[C@@H]1O	59065156	YOWZFXGYLFJKGZ-BXKVDMCESA-N	178.140	-3.013	30	10	AAEE	in-vitro
C[C@H](C#N)S(=O)(=O)NN	83918227	UTSSWBXYIDYTKJ-GSVOUGTGSA-N	149.175	-1.308	30	10	AAEE	
N#C[C@H](CC(N)=O)NCCO	85623625	LIZFQCLFKQMDIH-YFKPBYRVSA-N	157.173	-1.664	30	10	AAEE	
C#CCN(CC(=O)O)C(=O)C1CNC1	86140362	KMSAKHPZYRKDTQ-UHFFFAOYSA-N	196.206	-1.248	30	10	AAEE	
NC1=CC(=O)[C@@H]2O[C@@H]2C1=O	104584481	PGUTTZYYCLLZHJ-NTSWFWBYSA-N	139.110	-1.252	30	10	AAEE	
C=[N+]([O-])CC(N)=O	104592700	QBJNUSQUHUBULE-UHFFFAOYSA-N	102.093	-1.317	30	10	AAEE	
CC(=O)/C=C1/N=C(N)NC1=O	108854097	AQFNICUODWDCRN-DUXPYHPUSA-N	153.141	-1.096	30	10	AAEE	
OCC=[N+](CCO)CCO	141618504	JGMFLDACMILJBY-UHFFFAOYSA-N	148.182	-1.953	30	10	AAEE	
O=C[C@@H](O)[C@H](O)C(=O)CO	166801701	XIIKTJZKWRJKSI-WUJLRWPWSA-N	148.114	-2.532	30	10	AAEE	
C[C@@](O)(CO)C/N=C(\N)N=C(N)N	215838254	WPRITOPFLRNHHU-LURJTMIESA-N	189.219	-2.682	30	10	AAEE	
C#CC(=O)NC[C@]1(O)CCOC1	229690593	VLTQPBWOJNBUPN-MRVPVSSYSA-N	169.180	-1.113	30	10	AAEE	
C#CCC(=O)N1CCNC[C@H]1C(=O)O	236444633	BDIYDZHDVYFNHU-ZETCQYMHSA-N	196.206	-1.105	30	10	AAEE	
C#CCCCNC(CO)(CO)CO	236494400	UACOTKVAJFLFPN-UHFFFAOYSA-N	187.239	-1.295	30	10	AAEE	
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CC=O	238420948	AZRCTKBJVJAFFN-AXMZGBSTSA-N	178.184	-1.961	30	10	AAEE	
CN1C[C@@H](C#N)N[C@H](C(=O)O)C1	306194357	GBSHHUIMAMPOJE-RITPCOANSA-N	169.184	-1.133	30	10	AAEE	
N#CCN1C[C@H](O)C[C@@H]1CO	306351448	XNXAREABPCOZHP-RNFRBKRXSA-N	156.185	-1.063	30	10	AAEE	
C=C[C@](O)(CO)[C@@H]1C[C@H](O)[C@H](O)O1	306362392	SNDQFJSEHXRMSN-HSNKUXOKSA-N	190.195	-1.636	30	10	AAEE	
C#CCONC(=O)[C@@]1(N)CCOC1	307114161	SONDVXPDOQDNEO-MRVPVSSYSA-N	184.195	-1.215	30	10	AAEE	
C[C@H](O)C1CN(C[C]2C#CNN2)C1	642833338	FQPAYSJKMKDHOO-ZETCQYMHSA-N	180.231	-1.100	30	10	AAEE	
O=C(O)C#C[C@@]1(O)C=C[C@@H]([N+](=O)[O-])O1	687728170	YSPZZDWHNPBYLK-CAHLUQPWSA-N	199.118	-1.048	30	10	AAEE	
CN[C@H]1CCN(CC#CCO)C1=O	717476501	YSEFWHMFPBGENR-QMMMGPOBSA-N	182.223	-1.198	30	10	AAEE	
CCNC(=O)CCNC(=O)C#CCN	717563564	JVJPQMBWQSBUMC-UHFFFAOYSA-N	197.238	-1.409	30	10	AAEE	
C#CC[C@H](CO)NC(=O)[C@@H](C)N	717699144	NJHYEWYBIZAXNR-RNFRBKRXSA-N	170.212	-1.166	30	10	AAEE	
C#C[C@H](CO)NC(=O)c1nc[nH]n1	718163606	GTRZJKUTKUAXNV-RXMQYKEDSA-N	180.167	-1.471	30	10	AAEE	
CC1=NC#C/C(=C2\NNC(=N)N2N)N1	885573142	LMCSDWFAGCRYDP-WAYWQWQTSA-N	191.198	-1.644	30	10	AAEE	
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C=C(CO)C(=O)N1CC(=O)N[C@@H](C)C1	1635872272	UVKOQZKEOJIPOL-ZETCQYMHSA-N	198.222	-1.118	30	10	AAEE	
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C[C@H](N)[C@@H](O)C(=O)NO	1879952035	KAHCXSOMZMMVAR-STHAYSLISA-N	134.135	-1.800	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@H](C)CO	1880297869	VFZCNTNSOQCNLJ-RITPCOANSA-N	158.201	-1.003	30	10	AAEE	
C=C[C@@]1(O)CCN(C[C@@H](O)CO)C1	1883354772	HJCNUCDMFGAFDH-RKDXNWHRSA-N	187.239	-1.038	30	10	AAEE	
C#CCOC(=O)N[C@@H]1CN(C)NC1=O	1887785653	IKRXRCVHGACYNX-ZCFIWIBFSA-N	197.194	-1.309	30	10	AAEE	
C[C@@H](N)C#CC(=O)NC1(CO)COC1	1889835962	NTHDOWXNHHUMSQ-SSDOTTSWSA-N	198.222	-1.786	30	10	AAEE	
C#CC(=O)N1CC(O)(CO)C1	1923793740	ZRUPMJIQMYADSY-UHFFFAOYSA-N	155.153	-1.815	30	10	AAEE	
C#CCN[C@@H](COC)C(N)=O	1932165644	OFUSJLFIIBODOM-LURJTMIESA-N	156.185	-1.291	30	10	AAEE	
CN(CCC#N)C[C@@]1(O)CNC[C@H]1O	1935273368	WEIKRVCBEQFPBZ-BDAKNGLRSA-N	199.254	-1.473	30	10	AAEE	
C#C[C@H]1COCCN1C[C@@H](CN)CO	2209902383	JWORAKQEZKBLPR-ZJUUUORDSA-N	198.266	-1.112	30	10	AAEE	
N#CCONC(=O)[C@@H]1CCOCCN1	2241663235	BYFOTJDYZMCRAP-ZETCQYMHSA-N	199.210	-1.064	30	10	AAEE	
COC/C(N)=N\N	4203893	LMVHSBGGRJCGSI-UHFFFAOYSA-N	103.125	-1.136	30	10	AAEE	
O=C1C=C[C@@H](O)C[C@]1(O)CCO	13327637	ZNHAIJGMZCDGLQ-HTRCEHHLSA-N	172.180	-1.010	30	10	AAEE	
O=C(CN1CCCNCC1)NO	69635564	SVFCXNKKTTYZAS-UHFFFAOYSA-N	173.216	-1.213	30	10	AAEE	
N#CCNC(=O)C[S@@](=O)CCN	88062881	CTJMTFHIHYADOI-GFCCVEGCSA-N	189.240	-1.666	30	10	AAEE	
NC1=CC(=O)C(=O)C(N)=C1	104561595	UPDXFTQXKDECHV-UHFFFAOYSA-N	138.126	-1.177	30	10	AAEE	
NN/C(N)=N/NCCO	104689556	DBDPCOUNYQUJKW-UHFFFAOYSA-N	133.155	-2.739	30	10	AAEE	
C#C[C@@H](CS(C)(=O)=O)NN	158135282	LZGFJLXVWKEERC-YFKPBYRVSA-N	162.214	-1.504	30	10	AAEE	
CCN/C(=N/N)N[C@@H](C)C(=O)NC	165249535	DCMMAPAUFCBTSW-YFKPBYRVSA-N	187.247	-1.450	30	10	AAEE	
N[C@H](CS)C(=O)NC[C@H](O)CO	238582564	SWFLHHHWEXLYQZ-CRCLSJGQSA-N	194.256	-2.287	30	10	AAEE	
N#C[C@@H]1[C@H](C(=O)O)[C@@H]1[C@@H](N)C(=O)O	238610419	RVMTXBZZOHIAQW-SKNVOMKLSA-N	184.151	-1.131	30	10	AAEE	
N#C[C@@H](N)CN1CCN(CCO)CC1	260943191	KVQAVUZMCHGQQK-SECBINFHSA-N	198.270	-1.553	30	10	AAEE	
OC[C@@H]1O[C@H](S)[C@H](F)[C@H](O)[C@H]1O	306274121	FHBZJNPKUPJJSC-BYIBVSMXSA-N	198.215	-1.307	30	10	AAEE	
C#C[C@@H](O)[C@@H](O)COC=O	306418904	VWJGTKDDHMEHSG-RITPCOANSA-N	144.126	-1.486	30	10	AAEE	
N#CCNC(=O)CN1CCNC1=O	306762231	DNBHWRFCXGTBND-UHFFFAOYSA-N	182.183	-1.349	30	10	AAEE	
CC#CCN1CC[C@@](O)(C(N)=O)C1	307333394	QHOBMDRPUPIKBC-VIFPVBQESA-N	182.223	-1.068	30	10	AAEE	
C#CCNCC(=O)NC/C=C\C(=O)O	379517473	ZMUOBIAYKABTGZ-ARJAWSKDSA-N	196.206	-1.034	30	10	AAEE	
C[C@@](O)(C=O)[C@@H](O)[C@@H](O)[C@H](O)CO	388357000	CQRIWHZHWKQGQD-JRTVQGFMSA-N	194.183	-2.989	30	10	AAEE	
C#C[C@@H](NN)[C@H]1COCCN1C	575470734	AKMUPDMWIAQFJX-HTQZYQBOSA-N	169.228	-1.218	30	10	AAEE	
COC(=O)[C@H](N)[C-]1C#CN(C)N1	642810766	AVHSHFGYVVAVMC-ZCFIWIBFSA-N	168.176	-1.570	30	10	AAEE	
COCCCN=C1NCC(O)CN1	692055152	HKMFZESGYOOXDQ-UHFFFAOYSA-N	187.243	-1.067	30	10	AAEE	
C[C@H](C=O)N(CC(N)=O)CC(N)=O	698536267	HNGOFWDQNFLQMG-RXMQYKEDSA-N	187.199	-2.154	30	10	AAEE	
C#C[C@@H](CO)NC(=O)c1ncnn1C	883128325	BRNJORVUNAZCPZ-LURJTMIESA-N	194.194	-1.461	30	10	AAEE	
CN1NN=C=C1C#CC1(O)CNC1	885359546	KEYISTTVNVXXAQ-UHFFFAOYSA-N	178.195	-1.757	30	10	AAEE	
C[C@H](O)C(=O)N[C@H](C)[C-]1C#CON1	885448966	UMZZUDWDMNQHAO-RITPCOANSA-N	183.187	-1.100	30	10	AAEE	
C[C-]1C#CN/C(=C2\C#CC(=N)NN2)N1	885505389	LKQXMTYMKLDYQL-CLFYSBASSA-N	186.198	-1.050	30	10	AAEE	
C#CCONC(=O)[C-]1C(N)=C=NN1C	885666700	FWOWWRFCKJTRAI-UHFFFAOYSA-N	193.186	-1.428	30	10	AAEE	
C#CCON=C1C(=O)NC(=O)NC1=O	1324428889	AUMOLNRUBVECIJ-UHFFFAOYSA-N	195.134	-1.642	30	10	AAEE	
N#CCNC(=O)[C@@H]1NC[C@@H](O)[C@@H]1O	1883967076	MJTXOUSKVGBUDM-PBXRRBTRSA-N	185.183	-2.680	30	10	AAEE	
C#CCONC(=O)[C@H]1C[C@H](O)CCN1	1884889098	IZKCTINSTRGTCP-HTQZYQBOSA-N	198.222	-1.220	30	10	AAEE	
N[C@H](CO)C(=O)NCCC#CCO	1892493605	OSHRSYFTOOLCOF-SSDOTTSWSA-N	186.211	-2.192	30	10	AAEE	
C#CCC(=O)N1C[C@H](O)[C@@H](O)[C@H]1CO	1899710491	IRGLYJYVICBMKN-FJXKBIBVSA-N	199.206	-2.065	30	10	AAEE	
C[C@@H]1OCCN[C@@H]1C(=O)NOCC#N	1930354834	KWZBYCIPNFLPIQ-BQBZGAKWSA-N	199.210	-1.065	30	10	AAEE	
CN=C(NN)N[C@@]12COC[C@@H]1C2	1953532500	ICIYPEFSGQMHLZ-FSPLSTOPSA-N	170.216	-1.186	30	10	AAEE	
N#CC1CN(C(=N)NC(=N)N)C1	1953612466	NURLKKYRZDTPJV-UHFFFAOYSA-N	166.188	-1.140	30	10	AAEE	
N#CCNC(=O)C[C@H]1CNC[C@H]1O	1954196083	WHCAGVODIBTWBC-NKWVEPMBSA-N	183.211	-1.403	30	10	AAEE	
N#CCONC(=O)[C@@]1(CO)CCNC1	1955442993	IZVLRSMOOVGWNV-QMMMGPOBSA-N	199.210	-1.470	30	10	AAEE	
CC#C[C@H](NN)c1nnn(C)n1	2208989640	BEZSTEVGKXRTLS-YFKPBYRVSA-N	166.188	-1.262	30	10	AAEE	
C#CCC(=O)N1CC(O)(CCO)C1	2241809910	ZCIPDAWKLLZLFL-UHFFFAOYSA-N	183.207	-1.035	30	10	AAEE	
C#C[C@@H](O)[C@H](N)C(=O)O	5112434	RBWXRFBKVDBXEG-DMTCNVIQSA-N	129.115	-1.608	30	10	AAEE	in-vitro
C#CC(=O)N[C@H]1C[C@H]1N	36234124	KVHCROPBACYVRS-UHNVWZDZSA-N	124.143	-1.165	30	10	AAEE	
CN[C@@H](C=O)[C@H](O)C=O	104705879	OSSXWJARYXRGCO-CRCLSJGQSA-N	131.131	-1.667	30	10	AAEE	
O=C1C(O)=CO[C@@H](CO)[C@H]1O	145203274	CLDKGBMTBWSEPC-UJURSFKZSA-N	160.125	-1.293	30	10	AAEE	
C=CCOC[C@@H]1NC(=O)CNC1=O	200036458	XZIXPQBONZMFCC-LURJTMIESA-N	184.195	-1.196	30	10	AAEE	
N#C[C@@H](N)C1CS(=O)(=O)C1	259933049	BTIBMQSUUVKBGI-RXMQYKEDSA-N	160.198	-1.118	30	10	AAEE	
C#CCNC(=O)CNc1nnnn1C	307311913	JDOHQBUTSJLBMT-UHFFFAOYSA-N	194.198	-1.629	30	10	AAEE	
N/N=C(\N)CN1CCOCC1	307357959	XQPUELLTHWNGAF-UHFFFAOYSA-N	158.205	-1.451	30	10	AAEE	
CON=C1CO[C@@H](OC)[C@H](O)[C@H]1O	383845792	UJKSYEPFHKEUNP-RRKCRQDMSA-N	191.183	-1.287	30	10	AAEE	
C#CC[C@@H](O)C1=C=[N+](C)NN1	642817878	RYUANLHSRHYTRB-SSDOTTSWSA-N	152.177	-1.411	30	10	AAEE	
C[C@@H](CN)NC(=O)[C-]1C#CN(C)N1	642828345	MKBRJPXHKMRGTP-LURJTMIESA-N	181.219	-1.607	30	10	AAEE	
CN1C#C[C-](N(C)CCO)N1	642845750	AVHDBMHMUMPOAS-UHFFFAOYSA-N	154.193	-1.189	30	10	AAEE	
CN1CCN(C(=O)C#CCN)CC1	642870949	OYLRWONNDHMNBI-UHFFFAOYSA-N	181.239	-1.278	30	10	AAEE	
C#C[C@H](CO)N[C@H]1CCCNC1=O	718112690	AOTOORNUBOCHRA-SFYZADRCSA-N	182.223	-1.151	30	10	AAEE	
C[n+]1cc([C@@H](O)[C@@H]2C=N[S+]=N2)[nH]n1	725542044	YZCTUFMREIPULF-NJGYIYPDSA-O	199.239	-1.098	30	10	AAEE	
C#C[C@H](CO)NC(=O)CO	854771643	GJMNBZOJTULKGL-RXMQYKEDSA-N	143.142	-1.911	30	10	AAEE	
N=C=C1NC#CN1[C@H]1COC[C@@H]1O	885365628	BFUSFTBXFXUTSG-BQBZGAKWSA-N	179.179	-1.340	30	10	AAEE	
CN1NN=C=C1C(=O)c1nnn(C)n1	885611637	HRNCVYUXEQCPFB-UHFFFAOYSA-N	193.170	-1.689	30	10	AAEE	
CC1=C(C(=O)N[C@H](C)CN)C#CNN1	885687717	LVPQSRLQMKXSEY-ZCFIWIBFSA-N	194.238	-1.208	30	10	AAEE	
C#CC(=O)N[C@H]1C(=O)NC[C@H]1C(=O)O	885799465	SAAPPZFXOXIBFB-INEUFUBQSA-N	196.162	-2.065	30	10	AAEE	
OC[C@@H](O)CN1CCN2C#CN[C-]2C1	885848675	DAGHZQJKTWTWDG-QMMMGPOBSA-N	196.230	-2.032	30	10	AAEE	
C=C[C@H](CO)NC(=O)[C@@H](O)[C@@H](C)N	1881808184	VAADJOCCWRYCJX-QYNIQEEDSA-N	188.227	-1.642	30	10	AAEE	
O=C(O)CN(O)C(=O)C1(F)CNC1	1882098880	BNURELPYRDGDPQ-UHFFFAOYSA-N	192.146	-1.400	30	10	AAEE	
CO[C@H]1C[C@@H]1NC(=O)C(=O)NCC#N	1887340458	URPWOVQAYSXLHB-WDSKDSINSA-N	197.194	-1.470	30	10	AAEE	
N#CC1(F)CN(C2(C(=O)O)CNC2)C1	1892922451	UDSRIEPDAMQADP-UHFFFAOYSA-N	199.185	-1.040	30	10	AAEE	
N#CCCNC(=O)[C@@H]1NC[C@H](O)[C@@H]1O	1900292975	WOOIZAFXJLCSBN-XVMARJQXSA-N	199.210	-2.290	30	10	AAEE	
N#C[C@@H]1CNCCN1C[C@H](O)C(=O)O	1903291609	IFUHQDMXXSLNMX-RQJHMYQMSA-N	199.210	-1.771	30	10	AAEE	
O=C(NO)[C@@]1(O)CCOC1	1923232446	GSZBMPZIUOJXNL-RXMQYKEDSA-N	147.130	-1.357	30	10	AAEE	
C=C1CN(C(=O)[C@H](N)CO)C1	1931761980	JVGLQEDKWYBGDP-ZCFIWIBFSA-N	156.185	-1.296	30	10	AAEE	
C#CC1(O)CN([C@H]2CN(C)C[C@@H]2O)C1	1935086787	QFRXSBNOTZFYTG-IUCAKERBSA-N	196.250	-1.659	30	10	AAEE	
C=C1CN(C[C@]2(O)CNC[C@H]2O)C1	1935270653	FWRSLKNKJWYXHZ-RKDXNWHRSA-N	184.239	-1.447	30	10	AAEE	
C#CC#CCNC(=N)NC(=N)N	1953741854	FONVZDFALHSGGB-UHFFFAOYSA-N	163.184	-1.370	30	10	AAEE	
C#CC[C@H](CO)NC(=O)[C@H]1C[C@H]1N	1954305367	JZFJZASYXAMLIT-GJMOJQLCSA-N	182.223	-1.166	30	10	AAEE	
NC[C@@H]1C[C@@H]1CN=C1NC(=O)C(=O)N1	1957205692	QZQTXWYGXOMWLI-CRCLSJGQSA-N	196.210	-1.817	30	10	AAEE	
C#C[C@]1(O)CCN(c2nnn(C)n2)C1	2209576519	CDULXIWFSUIFIP-QMMMGPOBSA-N	193.210	-1.216	30	10	AAEE	
C#C[C@H](CN)N1CCNCC1	2297003901	DEYYSHNZXXEAAL-MRVPVSSYSA-N	153.229	-1.148	30	10	AAEE	
N#C/C(C(=O)O)=[N+](\[O-])O	34179248	VWPGCXVSFUWWMT-UHFFFAOYSA-N	130.059	-1.065	30	10	AAEE	
C=CCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O	34618751	UYZLSMRCUXOHQO-RULNZFCNSA-N	190.195	-1.372	30	10	AAEE	
COCCC(=O)NC/C(N)=N/O	53732118	BSHTZOSHVDAENK-UHFFFAOYSA-N	175.188	-1.115	30	10	AAEE	
C#CCCNS(=O)(=O)CCO	86551735	YXASFEKLYCGOAV-UHFFFAOYSA-N	177.225	-1.079	30	10	AAEE	
COC[C@@H](O)[C@@H](O)CC=O	116044301	PJKJKVYFFSJEMU-NTSWFWBYSA-N	148.158	-1.056	30	10	AAEE	
N#Cc1nn(C(=O)CN)c(N)c1O	259484507	CEXOJWIKQJRPAZ-UHFFFAOYSA-N	181.155	-1.359	30	10	AAEE	
C#CC(=O)N1CC(=O)N[C@H](CO)C1	306448538	WAEDHHPCQXENAC-LURJTMIESA-N	182.179	-2.061	30	10	AAEE	
C=C[C@](O)(C=O)[C@H](O)[C@H](O)CO	307907747	UAXSVGMKIGOPFX-QYNIQEEDSA-N	176.168	-2.184	30	10	AAEE	
C=CC[C@H](CO)NC[C@@H](N)C(=O)O	320598268	AYYYHMNRYQLUTL-RNFRBKRXSA-N	188.227	-1.075	30	10	AAEE	
C#CCONC[C@@H](N)C(=O)OC	379336610	RIORPERRGNJGFY-ZCFIWIBFSA-N	172.184	-1.359	30	10	AAEE	
OCC/N=C\[C@H](O)[C@H](O)[C@@H](O)CO	379346036	VGKSPVVONQVWNU-WIWCQPPMSA-N	193.199	-2.876	30	10	AAEE	
C[C@H](N)C(=O)N(C)C[C-]1C#CON1	642863431	RNFZBVRXNYPKFT-LURJTMIESA-N	182.203	-1.180	30	10	AAEE	
O=C1[C@H]2C[C@@H]2C(=O)N1CC#CCO	717539145	JGOCMNPSANHLBI-BQBZGAKWSA-N	179.175	-1.013	30	10	AAEE	
C#C[C@H](CO)N1C(=O)COCC1=O	718175866	MCGPPAOMVSLGKU-ZCFIWIBFSA-N	183.163	-1.634	30	10	AAEE	
C#C[C@@H](CO)N[C@@H](CN)COC	718178731	VJOFXDHFNPUCLE-YUMQZZPRSA-N	172.228	-1.456	30	10	AAEE	
CN(C)C(=O)CN1C#CN[C-]1C=O	885390129	NZMYEJMPDZXYCV-UHFFFAOYSA-N	180.187	-1.413	30	10	AAEE	
CN1C#CN[C-]1CN1CC(C)(O)C1	885392094	DGPXUHBQXQNNQW-UHFFFAOYSA-N	180.231	-1.004	30	10	AAEE	
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COC1(C(=O)NO)CNC1	1917734761	YLZYPBLGJYHNRL-UHFFFAOYSA-N	146.146	-1.520	30	10	AAEE	
C#CC1(O)CN(C(=N)NN)C1	1921808029	ZUARMFQSCOVOPA-UHFFFAOYSA-N	154.173	-1.936	30	10	AAEE	
Cn1nnnc1C#C[C@H]1CCN1	1931380121	CZKZTLOMCKERGT-LURJTMIESA-N	163.184	-1.077	30	10	AAEE	
OCC#CCNN1CCOCC1	1934397884	ZFUXPUYYIRLFAS-UHFFFAOYSA-N	170.212	-1.181	30	10	AAEE	
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C=CCC(NC)(C(N)=O)C(N)=O	203259876	OJVNEPKFNZQIHD-UHFFFAOYSA-N	171.200	-1.509	30	10	AAEE	
COC[C@H](C)C/N=C(\N)N=C(N)N	215835399	CTKPMCCRSVFWFT-RXMQYKEDSA-N	187.247	-1.143	30	10	AAEE	
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C#CCC(=O)NC[C@@](C)(O)C(=O)O	235382645	AGBKQGBPQPOFDQ-MRVPVSSYSA-N	185.179	-1.039	30	10	AAEE	
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C#CCNC(=O)[C@H]1O[C@H]1C(=O)O	238678624	QNCVLTULCGBLFV-CRCLSJGQSA-N	169.136	-1.412	30	10	AAEE	
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CN[C@H](C=O)[C@H](O)[C@H](O)CO	307870201	UHAQSRZNMWCUAB-PBXRRBTRSA-N	163.173	-2.513	30	10	AAEE	
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CC/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O	379366992	LPFHOCSGAHHVDF-ATWAPDBNSA-N	191.227	-1.459	30	10	AAEE	
Cn1nnc(C(=NN)NC2CC2)n1	575472152	ALRGGFCNJFECGB-UHFFFAOYSA-N	181.203	-1.418	30	10	AAEE	
NCCC1=N/C(=C2\C#CON2)NO1	642834481	BESIYHJZKFBWBS-ALCCZGGFSA-N	180.167	-1.067	30	10	AAEE	
C#C[C@H](CO)N1CCC[C@H](N)C1=O	718161545	PQIPRBQIJBUZBW-SFYZADRCSA-N	182.223	-1.070	30	10	AAEE	
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NC(=O)[C@H](N)CC[C@@H]1CO1	718509582	WIHPXKXVWMJYRD-RFZPGFLSSA-N	144.174	-1.022	30	10	AAEE	
NOC[C-]1C#CON1	885220093	KBONOWNSGWMHJN-UHFFFAOYSA-N	113.096	-1.096	30	10	AAEE	
C#CCNC(=O)CN1NC#CN1	885273584	HTTYRWAXPUKPSV-UHFFFAOYSA-N	164.168	-2.021	30	10	AAEE	
C#C[C@@H](CCS(C)(=O)=O)NN	1880161099	KZOTUEZBRYODMK-LURJTMIESA-N	176.241	-1.114	30	10	AAEE	
C=C[C@H](N)C(=O)N1CC(O)C1	1880296588	GJPLTAKQQUKCLW-LURJTMIESA-N	156.185	-1.297	30	10	AAEE	
C#CC(=O)[C@H](O)[C@@H]1CNCCO1	1881507469	BWIPVZHAJVVUTG-YUMQZZPRSA-N	169.180	-1.462	30	10	AAEE	
C#CCNC(=O)CN[C@H](C)CNC	1882883918	DKAZOPSPZJPOMP-MRVPVSSYSA-N	183.255	-1.067	30	10	AAEE	
N#CC[C@@H](O)CN[C@@H]1CCNC1=O	1884127042	XPEYLOOBHAZNIB-RNFRBKRXSA-N	183.211	-1.261	30	10	AAEE	
C=C[C@@H](N)C(=O)NCCn1cncn1	1886053462	SMCJQEASXXZWAR-SSDOTTSWSA-N	195.226	-1.092	30	10	AAEE	
C#CC1(OC(=O)[C@H](CN)CO)COC1	1887268825	KGUKVRPLOSEQKX-SSDOTTSWSA-N	199.206	-1.501	30	10	AAEE	
C#CCNC(=O)CNC(=O)CCON	1887687078	JKZGTAQSRBOQQT-UHFFFAOYSA-N	199.210	-1.868	30	10	AAEE	
C[C@H](N)C#CC(=O)N1CC[C@@H](O)C1	1889799521	MGSKFMLATJISCA-JGVFFNPUSA-N	182.223	-1.070	30	10	AAEE	
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C#CC1CN(C(=O)C(N)=O)C1	1923837266	DWXMMQXZXJSRFD-UHFFFAOYSA-N	152.153	-1.437	30	10	AAEE	
C#CCNC(=O)CN1C[C@@H]2C[C@@]2(N)C1	1931487022	WLKBGMCRHZRADU-WCBMZHEXSA-N	193.250	-1.231	30	10	AAEE	
C[C@]1(CO)CCN1C(=O)C#CCN	1932967340	MANBNVHINRIESK-SECBINFHSA-N	182.223	-1.068	30	10	AAEE	
C#CCN(CCO)C(=O)CNC(C)=O	1933489395	DRYRWRHILSMEKU-UHFFFAOYSA-N	198.222	-1.423	30	10	AAEE	
OCC#CCOC[C@@H]1CNCCO1	1934391883	POADPESOQHLSMH-VIFPVBQESA-N	185.223	-1.013	30	10	AAEE	
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OCC#CCO[C@@H]1CN[C@@H]2COC[C@H]21	1955239800	MLJCSHOECKTIAE-OPRDCNLKSA-N	197.234	-1.015	30	10	AAEE	
C=C(CN)CN1CC(OC)(C(N)=O)C1	1956277830	CYZURXBBBROYEY-UHFFFAOYSA-N	199.254	-1.313	30	10	AAEE	
C#CCC(=O)N[C@H]1CCO[C@H]1C(N)=O	1957186139	HWKDGUQHJDSZDH-POYBYMJQSA-N	196.206	-1.231	30	10	AAEE	
C#CCCOC[C@@]1(O)CNC[C@@H]1O	2241628572	SDFXPCLKXFMZJA-IUCAKERBSA-N	185.223	-1.279	30	10	AAEE	
OCC#CCN=c1cc(CO)cn[nH]1	2242226269	WHOWZPRCPQABKF-UHFFFAOYSA-N	193.206	-1.202	30	10	AAEE	
C#CC(=O)N[C@H](CC(N)=O)C(=O)O	19514621	IKQPXQADJVGPDH-SCSAIBSYSA-N	184.151	-1.936	30	10	AAEE	
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C#CCNC(=O)COCCN	51864328	DNUSYVGRRRYTLU-UHFFFAOYSA-N	156.185	-1.289	30	10	AAEE	
Cn1ncc(C(=O)O)c1/C(N)=N\N	75851665	FIABIBUUOHMGFS-UHFFFAOYSA-N	183.171	-1.303	30	10	AAEE	
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CNC(=O)/C(C#N)=N/N	211926430	JWENBCUBJJPKGC-FPYGCLRLSA-N	126.119	-1.429	30	10	AAEE	
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CN(O)C(=O)[C@H]1CNCCO1	307555934	JFDSZPSTTFVLTH-RXMQYKEDSA-N	160.173	-1.178	30	10	AAEE	
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NN=C(C=O)CC(CC=O)=NN	383925090	PTOYCIPXHJMMPN-UHFFFAOYSA-N	170.172	-1.206	30	10	AAEE	
C#C[C@H](C)NC1=NC[C@@H](O)CN1	575498817	FIBFILHSIPMVFX-LURJTMIESA-N	167.212	-1.082	30	10	AAEE	
C#CC(=O)N[C@H]1CCO[C@H]1C(=O)O	575587023	AFQXKNQIHYWJLK-CAHLUQPWSA-N	183.163	-1.022	30	10	AAEE	
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NC1=NC#CN[C-]1C(=O)N1CCCN1	725468306	XQPZZPZOWCXWFB-UHFFFAOYSA-N	192.202	-1.866	30	10	AAEE	
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C#CC[C@H](N)C(=O)NC1=C=[N+](C)NN1	885614903	ODBXBMVSPKIJEK-LURJTMIESA-O	194.218	-2.371	30	10	AAEE	
CNC(=O)CN1C#CN[C-]1C(N)=S	885897207	NJCACXBZGHLOHE-UHFFFAOYSA-N	197.243	-1.668	30	10	AAEE	
NC(=O)[C@@H]1C[C@H]1C(=O)NO	1878578636	FFPOJQRUZRVEEJ-PWNYCUMCSA-N	144.130	-1.387	30	10	AAEE	
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Cn1[nH]cnc1=NCC#CCN	1880676320	ULRUMNRYILVSNS-UHFFFAOYSA-N	165.200	-1.389	30	10	AAEE	
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CC#CCC(=O)N1CC(O)(CN)C1	1884277958	WGNLGYGKHWDGEX-UHFFFAOYSA-N	182.223	-1.068	30	10	AAEE	
C#C[C@]1(O)CCN(C(=O)[C@@H](O)CN)C1	1884515278	QGIIXELPJRZVQV-CBAPKCEASA-N	198.222	-2.097	30	10	AAEE	
C[C@H](O)CN=C1NC[C@H](CO)N1	1923846563	MJGXRUNZFFQJGZ-NTSWFWBYSA-N	173.216	-1.723	30	10	AAEE	
COCC[C@@H](N)C(=O)NOCC#N	1930369776	MJVJDAWGCQDMQW-ZCFIWIBFSA-N	187.199	-1.078	30	10	AAEE	
C#C[C@@H](O)[C@H](N)c1cn(C)nn1	1953375355	HEWSTQUWANOEDV-RNFRBKRXSA-N	166.184	-1.191	30	10	AAEE	
CC1(C(N)=O)CN(CC#CCO)C1	1954824731	DXDXSEGPEBUFPO-UHFFFAOYSA-N	182.223	-1.211	30	10	AAEE	
C#CCONC(=O)C[C@H]1CNC[C@H]1O	1957225249	GPMYVZYBKZYWCO-JGVFFNPUSA-N	198.222	-1.362	30	10	AAEE	
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N#CC1CN(C[C@H](N)CO)C1	2241777847	GUFIOFQRKZDFLN-ZETCQYMHSA-N	155.201	-1.239	30	10	AAEE	
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C=C[C@H](CO)NS(=O)(=O)CCN	722250067	ZZSISCVNLGVJAC-ZCFIWIBFSA-N	194.256	-1.589	30	10	AAEE	
CN1CC[C@@H](NC[C]2C#CNN2)C1=O	885210661	DAKWTLZJCSDSDA-MRVPVSSYSA-N	193.230	-1.593	30	10	AAEE	
C#CC(=O)NCCN1C#CNN1	885273611	IQXXEFJJWCXNGL-UHFFFAOYSA-N	164.168	-2.021	30	10	AAEE	
COC1=C=C(C(=O)CN)NN1C	885306058	OOLGYVGDPVAGHH-UHFFFAOYSA-N	169.184	-1.065	30	10	AAEE	
N[C@@H]1CCN(C(=O)CN2C#CNN2)C1	885767604	ISLYGKDVDJITQB-SSDOTTSWSA-N	195.226	-2.211	30	10	AAEE	
O=CC1(CCO)CS(=O)(=O)C1	958532205	CQTAKRYZYZLQPL-UHFFFAOYSA-N	178.209	-1.018	30	10	AAEE	
C=C(CO)C(=O)Nc1nn[nH]n1	1586747068	YIVIUHAZZRWKLH-UHFFFAOYSA-N	169.144	-1.313	30	10	AAEE	
CON=CC(=O)NC(C)(C)C(N)=O	1626495367	UQKKGEIFAIBPOX-UHFFFAOYSA-N	187.199	-1.001	30	10	AAEE	
C=C[C@H](N)[C@H](O)c1nnnn1C	1880949973	GOWIDXKNNFIKLN-WHFBIAKZSA-N	169.188	-1.243	30	10	AAEE	
C[C@H]1[C@@H](O)CN1CC(=O)NCC#N	1882450089	IKHXLHYLZBSQTJ-BQBZGAKWSA-N	183.211	-1.309	30	10	AAEE	
N#CC[C@H](O)CN[C@@H]1CNC(=O)C1	1884126626	OMYPRISCMTURNJ-BQBZGAKWSA-N	183.211	-1.261	30	10	AAEE	
C=C[C@@H](N)C(=O)NCc1cn(C)nn1	1886054445	DYOIMSPPJGSSPO-SSDOTTSWSA-N	195.226	-1.055	30	10	AAEE	
CC#CCN1CCNC(=O)[C@H]1C(N)=O	1886208711	SEBZVAKPQDCVGK-SSDOTTSWSA-N	195.222	-1.705	30	10	AAEE	
C[C@H](C#N)N1CCNC(=O)[C@H]1C(N)=O	1886209078	XCJVXPODKSRBKR-PHDIDXHHSA-N	196.210	-1.816	30	10	AAEE	
C#CCNC(=O)CN(C)CC1CNC1	1914289606	LZTFMNRXLYJLFM-UHFFFAOYSA-N	195.266	-1.113	30	10	AAEE	
C[C@@]1(C(=O)NOCC#N)COC[C@@H]1N	1930354432	GITJKBTZUZOUHQ-POYBYMJQSA-N	199.210	-1.078	30	10	AAEE	
OCC#CCN1CCC[C@@](O)(CO)C1	1934386481	XTAOCBYZKCCXBF-JTQLQIEISA-N	199.250	-1.199	30	10	AAEE	
N#C[C@H](N)CCn1cnnn1	1951650510	LMFXGYSUPZHXON-RXMQYKEDSA-N	152.161	-1.086	30	10	AAEE	
C#C[C@H](O)CN1CC(N)C1	1953167998	ZMOIOGHCKZIXRB-ZETCQYMHSA-N	140.186	-1.377	30	10	AAEE	
N#CCONC(=O)CN1CC(CN)C1	1956719925	AZJDRIXCAWECRT-UHFFFAOYSA-N	198.226	-1.552	30	10	AAEE	
C[C@H](CN)CNC(=O)C(=O)NCC#N	1957289299	HQGOBYDGXNQAGQ-ZCFIWIBFSA-N	198.226	-1.663	30	10	AAEE	
C#CCN(OC)C(=O)[C@@H](CN)CO	2241795165	ATDIYRCTQXOIQF-ZETCQYMHSA-N	186.211	-1.423	30	10	AAEE	
CC#CC(=O)N(C)CC1(O)CNC1	2241932806	KPFHUBMAUDGSRL-UHFFFAOYSA-N	182.223	-1.198	30	10	AAEE	
C#CCNC(=O)[C@H](C)NCCN	50523225	JVUYXVUZXITSKT-ZETCQYMHSA-N	169.228	-1.327	30	10	AAEE	
CS(=O)(=O)OC1([C@H](O)CO)CC1	139811459	BJLUODIISUTGHF-RXMQYKEDSA-N	196.224	-1.152	30	10	AAEE	
C=CCCNC(=O)CNC(=O)CN	168796859	GKLZHAPWSVHRRJ-UHFFFAOYSA-N	185.227	-1.246	30	10	AAEE	
COC1=C(O)C(=O)[C@@H]([C@@H](O)CO)O1	224930823	FCRRAMJOANGLHQ-BBIVZNJYSA-N	190.151	-1.319	30	10	AAEE	
C#CCN1C[C@@H](O)[C@H](O)C1	229214405	CQMUPENGFQQZCD-RNFRBKRXSA-N	141.170	-1.343	30	10	AAEE	
C[C@@H]1CN(C[C@H](N)C#N)CC(=O)N1	261044215	IHLBVCJYXZXVTF-RNFRBKRXSA-N	182.227	-1.342	30	10	AAEE	
N/N=C(\N)S[C@H]1COC[C@@H]1O	306273397	ZKNZOORBOHSIEE-IMJSIDKUSA-N	177.229	-1.332	30	10	AAEE	
CO/N=C/C(=O)N[C@H]1COC[C@H]1O	306612829	JIUXFYFAHDZIPS-CHGUWKORSA-N	188.183	-1.506	30	10	AAEE	
C#CCCN1C[C@H](O)C[C@H]1C(N)=O	307621879	PCWJSBMGTHIICC-SFYZADRCSA-N	182.223	-1.070	30	10	AAEE	
[N-]=[N+]=NC[C@H](O)[C@@H]1O[C@@H]1[C@H](O)CO	308088770	ZRTPEJBYNGDIOF-BGPJRJDNSA-N	189.171	-1.222	30	10	AAEE	
C#CCNC(=O)CN[C@H]1CCOC1=O	308515072	MURVCUFFEAXQPH-ZETCQYMHSA-N	196.206	-1.359	30	10	AAEE	
CCO[C@](N)(O)C(C#N)=NO	382591946	YMOKWDKNTAJCCB-RXMQYKEDSA-N	159.145	-1.019	30	10	AAEE	
C=CCNC(=O)CNC1CNC1	393850747	WMHZXZKXTIYKKJ-UHFFFAOYSA-N	169.228	-1.150	30	10	AAEE	
C#CC[C@H](N)C(=O)NCc1cnn[nH]1	398383684	ICIQYOOXWXZZET-ZETCQYMHSA-N	193.210	-1.229	30	10	AAEE	
CC[N+]1=C=C(C(=O)C(=O)O)NN1	642830507	NVSKTBGPJOCUEE-UHFFFAOYSA-O	170.148	-1.751	30	10	AAEE	
NCC#CC(=O)N[C@H]1CCC[C@H]1O	642872758	ZULNRGHUTFNVQZ-JGVFFNPUSA-N	182.223	-1.022	30	10	AAEE	
N[C@@H]1CCO[C@@H]1C(=O)NCC#CCO	717461783	ZECKMQUWCPXXDL-SFYZADRCSA-N	198.222	-1.786	30	10	AAEE	
C[C@H](NC(=O)C#CCN)c1nn[nH]n1	717478783	MVBZSVAXHHPUFR-YFKPBYRVSA-N	194.198	-1.661	30	10	AAEE	
CN(Cc1nc[nH]n1)C(=O)C#CCN	717528384	UPEKSSSVAPXRBT-UHFFFAOYSA-N	193.210	-1.275	30	10	AAEE	
C#CC[C@H](CO)NC(=O)CON	717793278	GADQPDLVCLQUOW-ZCFIWIBFSA-N	172.184	-1.623	30	10	AAEE	
C#CCNCC(=O)N[C@H](C#C)CO	718142222	YYYDIGPYNNCCMV-MRVPVSSYSA-N	180.207	-1.681	30	10	AAEE	
C#CCNC(=O)CCN[C@H](C#C)CO	843105681	VXPPKZTXSUDLOL-SECBINFHSA-N	194.234	-1.290	30	10	AAEE	
CN(C/C=N/O)[C-]1N[C]=C=NC1=O	885201837	JXCJIJANCXUHDY-ONNFQVAWSA-N	180.167	-1.016	30	10	AAEE	
CN1C[C@@H](NC[C]2NC#CN2)CC1=O	885210671	DHTAHAGOVYIHGE-ZETCQYMHSA-N	193.230	-1.593	30	10	AAEE	
C[C@H](N)[C@H]1CN([C]2NC#CN2)CCO1	885216158	OUNCBDWLHKFPCE-JGVFFNPUSA-N	195.246	-1.407	30	10	AAEE	
CN1NC#C[C-]1C(=O)[C@H]1COCCN1	885754301	UERMXIGAFLOHSY-SSDOTTSWSA-N	194.214	-1.513	30	10	AAEE	
C#CCN(CC)C(=O)[C@H](O)CN	1880589940	CMBGAEHPVKAUMT-SSDOTTSWSA-N	170.212	-1.212	30	10	AAEE	
C#C[C@@H]1CCN(C(=O)[C@@H](O)CN)C1	1881768949	QDMUJFVARRSXHT-SFYZADRCSA-N	182.223	-1.212	30	10	AAEE	
Cn1cc(C#CC2(O)COC2)nn1	1881914778	NKXMZIGZMDVKKF-UHFFFAOYSA-N	179.179	-1.072	30	10	AAEE	
C=C[C@@H](N)C(=O)N1CC(O)(CO)C1	1882541341	UIXBKIZFYSOFJV-ZCFIWIBFSA-N	186.211	-1.935	30	10	AAEE	
CN=C(NC)NC[C@H]1CNC(=O)O1	1882699273	HAWATOOCHYCHQT-YFKPBYRVSA-N	186.215	-1.110	30	10	AAEE	
CN(C)CC#CCNC(=O)[C@@H](O)CN	1884515789	WHOXKJIGBBXRCV-QMMMGPOBSA-N	199.254	-2.013	30	10	AAEE	
C=C[C@H](N)C(=O)NC1CN(C(C)=O)C1	1886055886	WRTLMOOVGXBYPB-QMMMGPOBSA-N	197.238	-1.153	30	10	AAEE	
C#CCNC(=O)CNC(=O)[C@H]1C[C@@H]1N	1887687385	NQTRLYIWAZGWBY-BQBZGAKWSA-N	195.222	-1.801	30	10	AAEE	
C#CCNC(=O)CN[C@@H]1CCONC1	1887694785	SVGUOVSLNVQKAL-MRVPVSSYSA-N	197.238	-1.381	30	10	AAEE	
C=CC1(n2c(O)nn(C)c2=O)CNC1	1892579296	VXMDABSRPRFKPH-UHFFFAOYSA-N	196.210	-1.228	30	10	AAEE	
CCN(O)C(=O)[C@H]1CNC(=O)N1	1923548800	BLRGNCZTZCNISA-SCSAIBSYSA-N	173.172	-1.095	30	10	AAEE	
C#CCN(CCO)[C@@H]1COC[C@H]1O	1927755012	VLCGVTVGEHDKDY-RKDXNWHRSA-N	185.223	-1.326	30	10	AAEE	
C#CC[C@@H](O)CNC(=N)NC#N	1928558351	GQGHCSZPXMHUKV-ZCFIWIBFSA-N	166.184	-1.034	30	10	AAEE	
C#CC(=O)[C@@]1(O)COC[C@@H]1N	1930134987	PEGRFFYPNSEPRV-CAHLUQPWSA-N	155.153	-1.723	30	10	AAEE	
C#CCN(CCO)[C@@H](CN)COC	1933467169	SYKCZVOBNWKJSJ-VIFPVBQESA-N	186.255	-1.112	30	10	AAEE	
COCC#CCN1CC(O)(CN)C1	1933895635	GRCOLPNXKINCMN-UHFFFAOYSA-N	184.239	-1.358	30	10	AAEE	
CN(O)C(=O)[C@H](F)C1(O)CNC1	1953704264	YUMDYPQADKJJAZ-BYPYZUCNSA-N	178.163	-1.494	30	10	AAEE	
CN=C(NC)N[C@H](CO)[C@H](C)O	1953746067	WMSYFEQKDXGXFY-NTSWFWBYSA-N	175.232	-1.477	30	10	AAEE	
NC(=NO)c1ncn(-c2nnco2)n1	1956374055	BAJIVBFMOINQHK-UHFFFAOYSA-N	195.142	-1.255	30	10	AAEE	
CN=C(NN)N(C)Cc1cnn(C)n1	1956952019	CLBDQARKUOOHEO-UHFFFAOYSA-N	197.246	-1.304	30	10	AAEE	
NC(=O)[C@@H](CS)NC(=O)CS	59540819	VREBUXMGPHDGAP-GSVOUGTGSA-N	194.281	-1.184	30	10	AAEE	
N/C(CCNCCO)=N/O	70605331	BJISKVVRIFJLAK-UHFFFAOYSA-N	147.178	-1.295	30	10	AAEE	
CC1(C)C(=O)NC(=O)CN1CC=O	85088708	BOXDCVZJXZFNNR-UHFFFAOYSA-N	184.195	-1.078	30	10	AAEE	
N/C(=N/O)N1CCN2C(=O)NC[C@H]2C1	85808569	KPWKQEMQTQYTPZ-YFKPBYRVSA-N	199.214	-1.600	30	10	AAEE	
N#C[C@H]1CN[C@H](C(N)=O)C1	104594889	HQFVNSYSMQLQOS-WHFBIAKZSA-N	139.158	-1.027	30	10	AAEE	
CC(=O)N/C(=N\O)C(N)=O	104634133	DGDXGRTZBODXHL-UHFFFAOYSA-N	145.118	-1.605	30	10	AAEE	
C#CC[C@H](N)C(=O)N1C[C@H](O)[C@H](O)C1	227315576	TVEWQEZFZTZTTG-BIIVOSGPSA-N	198.222	-2.099	30	10	AAEE	
COC[C@@H](O)CCN/C(N)=N/N	230183705	IAEZUXLMJVTWNH-YFKPBYRVSA-N	176.220	-1.838	30	10	AAEE	
NCC(=O)N[C@H](CCC=O)C(=O)O	238605506	OPQUCTKPAAZTCK-RXMQYKEDSA-N	188.183	-1.506	30	10	AAEE	
N[C@@H]1[C@@H](CO)CN[C@@H]1CS	238666533	SQVAHQOPSZZTKS-HSUXUTPPSA-N	162.258	-1.176	30	10	AAEE	
N#C[C@@H]1CNCCS1(=O)=O	260141365	OUODBVLLBHGVJJ-RXMQYKEDSA-N	160.198	-1.103	30	10	AAEE	
CN1CC(N/C(N)=N/O)C1	306467577	MJKUJOFKQANGKA-UHFFFAOYSA-N	144.178	-1.406	30	10	AAEE	
C=C[C@@H](NCCn1ncnn1)C(=O)O	390785716	OWLONXTYGFYBBQ-ZCFIWIBFSA-N	197.198	-1.098	30	10	AAEE	
OCCN1NN/C(=C2/C#CS#C2)N1	642820682	QSVLMIYGKYVQOI-VOTSOKGWSA-N	196.235	-1.313	30	10	AAEE	
C#CCNCC(=O)c1nnnn1C	687848967	JFTMLEPYFDIRKO-UHFFFAOYSA-N	179.183	-1.384	30	10	AAEE	
C#C[C@@H](CO)NC[C@@H](N)C(=O)O	718165676	QXFLAVKZXUSHEA-NTSWFWBYSA-N	172.184	-2.018	30	10	AAEE	
CC(=O)C1=C=[N+]([C@@H]2CCNC2=O)NN1	885668946	QYIITBVZPBQJBH-SSDOTTSWSA-O	195.202	-1.947	30	10	AAEE	
CN1NC#C[C-]1C(=O)[C@H]1OCC[C@H]1N	885754178	LSZAPBPBTZKICM-MUWHJKNJSA-N	194.214	-1.385	30	10	AAEE	
CC(Cn1cncn1)=NNCC(N)=O	1261653302	HFFKGWSZGLIHAN-UHFFFAOYSA-N	196.214	-1.271	30	10	AAEE	
O=C[C@H](O)C(=O)N=c1ccnc(O)[nH]1	1866089463	NIMPZIBSQPOOFU-BYPYZUCNSA-N	197.150	-1.898	30	10	AAEE	
NCCNC(=O)[C@H](O)C=O	1866092152	OVYKDBGIYNTUHY-SCSAIBSYSA-N	146.146	-2.379	30	10	AAEE	
N#CC[C@H](O)C[S@](=O)C1CNC1	1881575134	DOZCULYLXDAAOA-QTTZVWFDSA-N	188.252	-1.019	30	10	AAEE	
CN1C[C@@H](N)[C@H](OCC#CCO)C1	1881670203	LSGZXACVVXOOEZ-RKDXNWHRSA-N	184.239	-1.360	30	10	AAEE	
C=C[C@@H](N)C(=O)NCC(=O)N(C)C	1882535844	DTKVRJBCJKUPMP-ZCFIWIBFSA-N	185.227	-1.296	30	10	AAEE	
C#CCC(=O)N[C@H]1CNCC[C@H]1O	1882567430	UBKHAZXIBSFNAP-JGVFFNPUSA-N	182.223	-1.151	30	10	AAEE	
C=C1COC[C@@H]1NC[C@@H](O)C(=O)O	1884098418	JGLUDTMTIAYYCD-NKWVEPMBSA-N	187.195	-1.024	30	10	AAEE	
C(CN=C1NCCN1)COC1CNC1	1887446804	GNXCUEOKWLGEJI-UHFFFAOYSA-N	198.270	-1.086	30	10	AAEE	
N#CCONC[C@@H](O)CO	1930369851	NCHWGZMJYYHCBA-RXMQYKEDSA-N	146.146	-1.616	30	10	AAEE	
N#CCONC(=O)[C@@H]1COC[C@H]1N	1930370734	YRDUGFUBIIFPJU-PHDIDXHHSA-N	185.183	-1.469	30	10	AAEE	
C#CCN(CCN)CC(=O)NC	1933485341	PQNINZITKSCOEO-UHFFFAOYSA-N	169.228	-1.374	30	10	AAEE	
C#CCNC(=O)[C@H](OC)C1CNC1	1954069013	QREVVOCVKSVJIY-MRVPVSSYSA-N	182.223	-1.030	30	10	AAEE	
CC1(O)CC(NC(=O)C#CCN)C1	1954390576	PKNVNTLDMRUUFV-UHFFFAOYSA-N	182.223	-1.022	30	10	AAEE	
CN=C(NC)N1C[C@H](O)[C@H]2COC[C@@H]21	1955237230	GRILYQHTPNYTEW-FXQIFTODSA-N	199.254	-1.117	30	10	AAEE	
N#C[C@H](NCCCO)[C@@H]1COCCN1	1956988825	BOZKZHLHYNODEV-IUCAKERBSA-N	199.254	-1.161	30	10	AAEE	
C#CCOCCONC(CO)CO	2209372883	LPTJMANXRAQEQN-UHFFFAOYSA-N	189.211	-1.489	30	10	AAEE	
C#CC(=O)N1CC2(CNC(=O)CO2)C1	2242224369	BITPMEGBWBYMBP-UHFFFAOYSA-N	194.190	-1.653	30	10	AAEE	
N#CCCNC(=O)CNCCC(N)=O	36747339	WCOLMBGXMGKLMK-UHFFFAOYSA-N	198.226	-1.519	30	10	AAEE	
N[C@@H](C(=O)O)[C@H](O)C(=O)NO	38995748	MLDGCMOCZJFBMR-NCGGTJAESA-N	164.117	-2.735	30	10	AAEE	
C[C@H](C/C(N)=N/O)N[C@H](C)C(N)=O	70605619	IZNLGNHJSAQQAN-RFZPGFLSSA-N	188.231	-1.025	30	10	AAEE	
NC(N)=N/C(N)=N/CCOCCO	145697057	NMOMRUDUMLUWSQ-UHFFFAOYSA-N	189.219	-2.417	30	10	AAEE	
N/N=C(\N)NCC(=O)N1CCCC1	161665090	PHUIRMVHHLRCQB-UHFFFAOYSA-N	185.231	-1.613	30	10	AAEE	
C[C@@H]1C(=O)C(CO)=C[C@@H](O)[C@@H]1O	210115298	SWYGRDJKVMOQJL-UEYSZJFGSA-N	172.180	-1.154	30	10	AAEE	
CCC[C@H](O)CN/C(N)=N/N	217990248	CKMGEQQPMQGKJD-YFKPBYRVSA-N	160.221	-1.075	30	10	AAEE	
C#CCC(=O)NCCS(N)(=O)=O	236292005	AFEWIJXQJZPFHJ-UHFFFAOYSA-N	190.224	-1.586	30	10	AAEE	
COC(=O)[C@H](N)CCC(=O)NO	238800092	UPLHSCGRQPSUHI-SCSAIBSYSA-N	176.172	-1.228	30	10	AAEE	
C[C@H](/C(N)=N/O)N1C[C@@H](O)[C@H](O)C1	300058341	BDCWZRMYNSJQOC-HSUXUTPPSA-N	189.215	-1.841	30	10	AAEE	
NC[C@](O)([C@H](O)C=O)[C@H](O)CO	387674927	NVKBOABANWTAIG-PBXRRBTRSA-N	179.172	-3.411	30	10	AAEE	
CC/N=C(/NCC)NC[C@H](O)CO	395693764	YGUAGBRURWHQTL-ZETCQYMHSA-N	189.259	-1.085	30	10	AAEE	
N#CCNC(=O)[C@H]1CNCCOC1	575545833	QMXJQAQIWSCVLD-ZETCQYMHSA-N	183.211	-1.138	30	10	AAEE	
Cn1nnc(/C=C/C(=O)C(=O)O)n1	642857011	DUGYANGZHAETOZ-NSCUHMNNSA-N	182.139	-1.123	30	10	AAEE	
C=CCOC(=O)[C@H]1CNC(=O)CN1	707049924	LMXGEAONNMTCQN-ZCFIWIBFSA-N	184.195	-1.196	30	10	AAEE	
CN(Cc1nn[nH]n1)C(=O)C#CCN	717426353	HKFBSHKVUZSQOH-UHFFFAOYSA-N	194.198	-1.880	30	10	AAEE	
CN(C)CC#CCN1C[C@H](N)C1=O	717641893	IYVDIFPKNIHNDE-QMMMGPOBSA-N	181.239	-1.279	30	10	AAEE	
C[C-]1N=C(C(=O)NC[C@@H](C)O)C#CN1	885758896	ONAUUESXFAEARM-ZCFIWIBFSA-N	194.214	-1.002	30	10	AAEE	
C[C@H](CO)N(C)C(=O)[C-]1C#CNN1C	885853278	RRQYUMFTTACBCQ-SSDOTTSWSA-N	196.230	-1.232	30	10	AAEE	
S[C@@H]1NN[C@H]2NCNN12	953125176	ZTVLHYZEBCOKFF-PWNYCUMCSA-N	147.207	-2.042	30	10	AAEE	
N#C[C@@H]1CNCCN1C(=O)C1COC1	1181005474	ODWUITAQTPPQPV-MRVPVSSYSA-N	195.222	-1.043	30	10	AAEE	
C=C(F)CNC(=O)[C@@H](N)CO	1880263419	LLQOKADPPMWULD-YFKPBYRVSA-N	162.164	-1.095	30	10	AAEE	
N#CCONC(=O)[C@H](CN)CO	1881068346	DOIJIIFTAMYVED-RXMQYKEDSA-N	173.172	-1.875	30	10	AAEE	
C=C[C@@H](NC(=O)[C@@H](O)CN)C(=O)O	1882536083	GUYPSYFBCBTELW-UHNVWZDZSA-N	188.183	-1.939	30	10	AAEE	
C[C@H]1CNC(=O)CN1C(=O)C#CCN	1885615128	XEGKUKKSACQEAO-ZETCQYMHSA-N	195.222	-1.705	30	10	AAEE	
C#CCN(CC#N)C(=O)[C@@H](O)CCN	1886209414	AXYBCJOKUQWLQP-QMMMGPOBSA-N	195.222	-1.319	30	10	AAEE	
C#CCNC(=O)CNC(=O)[C@@H]1C[C@@H]1N	1887687388	NQTRLYIWAZGWBY-RQJHMYQMSA-N	195.222	-1.801	30	10	AAEE	
C=CC[C@H](CO)N=c1[nH]c(=N)n(C)[nH]1	1892897284	QSTSOZPFRIUURJ-ZCFIWIBFSA-N	197.242	-1.002	30	10	AAEE	
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C#CC(=O)[C@]1(O)CCNC1	1929166200	VDOYEWBSVVQSJN-ZETCQYMHSA-N	139.154	-1.087	30	10	AAEE	
C#CCN(CCN)CCC(N)=O	1933482708	FIPXALJOCCZCRB-UHFFFAOYSA-N	169.228	-1.244	30	10	AAEE	
C#CCN(CCO)C(=O)[C@H]1C[C@H]1N	1954301965	GNABAJVQFNQRRR-JGVFFNPUSA-N	182.223	-1.212	30	10	AAEE	
C#CCNC(=O)CN1C[C@H]2C(N)[C@@H]2C1	1956151591	VYGNJYVIYGKQMY-HTQZYQBOSA-N	193.250	-1.375	30	10	AAEE	
COC(=O)C1(OCC#CCO)CNC1	1956807465	LPEUBYYHGNHZHS-UHFFFAOYSA-N	199.206	-1.486	30	10	AAEE	
N#CCNC(=O)C(=O)N1CC=CCN1	1957288089	MCFYXNIYNSOLNA-UHFFFAOYSA-N	194.194	-1.471	30	10	AAEE	
C#CC(CO)(CO)N[C@H](C)COC	2242272543	GYIYLHQAKZSZMW-MRVPVSSYSA-N	187.239	-1.033	30	10	AAEE	
C#CC(=O)N1CCN(C)C[C@@H]1C(N)=O	2296577262	KAPHGBXFTOQXDG-SSDOTTSWSA-N	195.222	-1.753	30	10	AAEE	
N/C(=N\[N+](=O)[O-])N1CCOCC1	5848012	SBPVFELZKJCBTG-UHFFFAOYSA-N	174.160	-1.175	30	10	AAEE	
OC[C@@H]1O[C@@H]1[C@@H]1O[C@@H]1CO	18194087	ZLJAPDAAIPZOTO-FBXFSONDSA-N	146.142	-1.494	30	10	AAEE	
O=C1C(CO)=C(CO)C(=O)[C@@H]2O[C@H]12	36456066	WETLYINGBWDTNI-OCAPTIKFSA-N	184.147	-1.813	30	10	AAEE	
N/N=C(/N)NC[C@H]1CCC(=O)N1	82956020	YDRNZFXSSKCKGQ-SCSAIBSYSA-N	171.204	-1.957	30	10	AAEE	
N#CCNC(=O)[C@]1(N)CCOC1	82963921	ZYTGPTDEWVZSOW-ZETCQYMHSA-N	169.184	-1.256	30	10	AAEE	
C#CC(=O)N1CCOC[C@H]1C(=O)O	83875351	MKWOHVJLXLZENE-LURJTMIESA-N	183.163	-1.068	30	10	AAEE	
C#CCN1CCNC[C@@H]1C(=O)O	84023937	MYBPRLLLYYNSHH-SSDOTTSWSA-N	168.196	-1.022	30	10	AAEE	
N/N=C(/N)N[C@H]1CCS(=O)(=O)C1	84864356	RHEQNCDFXRYETM-BYPYZUCNSA-N	192.244	-2.049	30	10	AAEE	
NC(=O)Nc1[nH]ncc1/C(N)=N/O	86456478	LASMOUAAMZRSGS-UHFFFAOYSA-N	184.159	-1.005	30	10	AAEE	
C[C@@H](S)C(=O)N[C@H](CO)C(=O)O	96030368	NGCWQOJBMCFVRB-QWWZWVQMSA-N	193.224	-1.134	30	10	AAEE	in-vitro
C#CC[C@H](CS(C)(=O)=O)NN	126730645	HEYUZZPYMZTAGT-ZCFIWIBFSA-N	176.241	-1.114	30	10	AAEE	
O=C[C@]1(O)OC[C@H](O)[C@@H]1O	212556363	ZZXLEJIKKHORGF-YUPRTTJUSA-N	148.114	-2.374	30	10	AAEE	
C=CCN[C@H]1CNC(=O)NC1=O	215808345	YZYILAXPBPTBHB-YFKPBYRVSA-N	169.184	-1.030	30	10	AAEE	
C[C@@H]1[C@@H](C#N)C(=O)NC(=O)[C@@H]1C(N)=O	238431267	ZAQOCHNAMRXXIE-WDCZJNDASA-N	195.178	-1.480	30	10	AAEE	
NC1COS(=O)OC1	238549054	CEMNFMHPAFPBEG-UHFFFAOYSA-N	137.160	-1.061	30	10	AAEE	
N#C[C@H](NC(N)=S)C(N)=S	238575270	WLRABRCCYHCRRQ-REOHCLBHSA-N	174.254	-1.002	30	10	AAEE	
O=C[C@@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O	238721300	JBQGSJDKHSBLDG-SKNVOMKLSA-N	176.124	-2.807	30	10	AAEE	biogenic
O=C[C@H](O)[C@]1(O)NC(=O)[C@@H](O)[C@@H]1O	238722650	WFKPOEKECRUGLX-RMDWACESSA-N	191.139	-3.914	30	10	AAEE	
C[C@@H](N[C@H]1CONC1=O)/C(N)=N/O	307169247	XNVHEALAWIKFKJ-DMTCNVIQSA-N	188.187	-1.859	30	10	AAEE	
C=C[C@]1(O)[C@H](O)OC[C@@H](O)[C@H]1O	307207537	MPUGJMDAIASMBE-DBRKOABJSA-N	176.168	-2.026	30	10	AAEE	
CC[C@H](O)[C@H](C)N/C(N)=N/N	307456873	YRYPDTBXDXDNTR-WHFBIAKZSA-N	160.221	-1.076	30	10	AAEE	
CO[C@@H]1O[C@H](C=O)[C@H](O)[C@H]1O	307584616	IWJRZZLWGCYUKX-JGWLITMVSA-N	162.141	-1.722	30	10	AAEE	
C=C(CN)CN1C[C@H](O)[C@@H](CO)C1	316758592	QVNUDXLPQFMFJI-BDAKNGLRSA-N	186.255	-1.214	30	10	AAEE	
C#CCNC(=O)N[C@@H](CO)CCO	379369004	ZTMDAXDBOYYBDH-SSDOTTSWSA-N	186.211	-1.338	30	10	AAEE	
NCC(=O)NCC#Cc1cnc[nH]1	401963560	ZYLRHVXPEJHZNF-UHFFFAOYSA-N	178.195	-1.164	30	10	AAEE	
NC[C@@H]1CCO[C@@H]1C(=O)NO	715297160	ZWJVUZRLSKVHOD-WHFBIAKZSA-N	160.173	-1.144	30	10	AAEE	
N#CCNC(=O)CNC/C=C/CO	717554522	CHVKOORRBLRJPV-OWOJBTEDSA-N	183.211	-1.236	30	10	AAEE	
C=C[C@H](CO)NC(=O)[C@H](N)COC	717568530	QVPDKGVRSJBWED-RNFRBKRXSA-N	188.227	-1.377	30	10	AAEE	
C#CC[C@H](CO)NC(=O)[C@H](C)ON	717792608	AGUUZYRVZQVZDR-NKWVEPMBSA-N	186.211	-1.234	30	10	AAEE	
C#C[C@@H](CO)N[C@H]1CC(=O)N(C)C1=O	718178184	MJFKZPBPMIPBQC-BQBZGAKWSA-N	196.206	-1.673	30	10	AAEE	
CCNCCN=C1NC(=O)C(=O)N1	722114308	XQDVQSFBUPBZNJ-UHFFFAOYSA-N	184.199	-1.802	30	10	AAEE	
C=C[C@@H](O)C(=O)NCc1cnn(C)n1	854452204	QQXBACXZGPGGBY-SSDOTTSWSA-N	196.210	-1.022	30	10	AAEE	
CNC[C-]1NO/C(=C2\C#CC#CN2)N1	885559232	XKXWKEYZGRTHRV-VQHVLOKHSA-N	189.198	-1.444	30	10	AAEE	
CN1C#C/C(=C2/N=C(C(=O)O)NO2)N1	885663505	GOXQWBZUFSMZKM-GQCTYLIASA-N	194.150	-1.416	30	10	AAEE	
CNC(=O)CN(C)C1=C(F)NC#CN1	885892260	VLJUFAMPKOACAL-UHFFFAOYSA-N	198.201	-1.129	30	10	AAEE	
C#C[C@@H](C)N(C)C(=O)C(N)=O	1352227480	CMLNEDDQMNSWHU-RXMQYKEDSA-N	154.169	-1.048	30	10	AAEE	
N#CCNC(=O)C[C@H]1CC(=O)N1	1464724406	UJRIRMUOEVXRIF-YFKPBYRVSA-N	167.168	-1.095	30	10	AAEE	
C#CCNC/C=C/CNC(=O)C(N)=O	1497670126	QUENTNDEHLZFLW-ONEGZZNKSA-N	195.222	-1.633	30	10	AAEE	
C=C[C@@H](N)C(=O)N1CCNC(=O)C1	1882535328	YPVSKKGKVQTDPB-ZCFIWIBFSA-N	183.211	-1.542	30	10	AAEE	
C#CCNC(=O)CNCC1(N)CC1	1882883874	CVPNDGHEGDMTST-UHFFFAOYSA-N	181.239	-1.183	30	10	AAEE	
C=C[C@@H](O)CN1CCNC[C@H](O)C1	1883324608	CNEFZQOMOAUVES-BDAKNGLRSA-N	186.255	-1.201	30	10	AAEE	
C#CC1(O)CN(C[C@@H](O)CC#N)C1	1884121030	CVIJPUZHCDTDQX-QMMMGPOBSA-N	180.207	-1.059	30	10	AAEE	
C#C[C@@H](CO)NC[C@H](CN)OC	1893644401	WNRXCGDWEXSATG-YUMQZZPRSA-N	172.228	-1.456	30	10	AAEE	
C#C[C@@H](CO)NC(=O)C1(OC)CNC1	1917727880	BNLRHQWBJWKPHD-ZETCQYMHSA-N	198.222	-1.915	30	10	AAEE	
C#CCNC(=O)[C@H]1CN=CN1	1923834609	WTPJEYRWLBIUSE-ZCFIWIBFSA-N	151.169	-1.264	30	10	AAEE	
COC(=O)[C@@](C)(O)CNOCC#N	1930363316	HQRCJRAPCQUMTI-ZETCQYMHSA-N	188.183	-1.045	30	10	AAEE	
C[C@H](ON)C(=O)NOCC#N	1930366717	YERNQTNYQYDCCZ-BYPYZUCNSA-N	159.145	-1.163	30	10	AAEE	
C[C@H](N)CS(=O)(=O)NCC#N	1932513526	KQYXEDMYFIFYKZ-YFKPBYRVSA-N	177.229	-1.223	30	10	AAEE	
COC1(C(=O)O)CN(CC#CCO)C1	1934387119	JXWGKOUZCNSGGJ-UHFFFAOYSA-N	199.206	-1.233	30	10	AAEE	
O=C(CS)NCc1nc(=O)o[nH]1	1953715194	MPCXSXAKQUKUEQ-UHFFFAOYSA-N	189.196	-1.091	30	10	AAEE	
C#CC1(O)CN(CC2(O)CC(N)C2)C1	1955342996	MHQXLUZPSLHBCT-UHFFFAOYSA-N	196.250	-1.482	30	10	AAEE	
C#CCC[C@H](N)C(=O)NOCC(N)=O	1955347950	KZGBFZVASUXYPE-LURJTMIESA-N	199.210	-1.740	30	10	AAEE	
C#CC(CO)(CO)NCCNC	2242272647	IAIZRCMNEWCVQA-UHFFFAOYSA-N	172.228	-1.848	30	10	AAEE	
C#CC(CO)(CO)N1C[C@@H](O)CC1=O	2242279983	HAKZNYJHMDMXDU-ZETCQYMHSA-N	199.206	-2.064	30	10	AAEE	
C#C[C@H](OCC(=O)O)c1nnn(C)n1	2242314109	HCWJRBKJXUVXKC-YFKPBYRVSA-N	196.166	-1.014	30	10	AAEE	
O=C1C=CO[C@H](CO)[C@H]1O	34360754	DRFLVTOPHKTQAY-RITPCOANSA-N	144.126	-1.179	30	10	AAEE	
CNC(=O)CNCC(=O)NCCC#N	37207917	GMGCVFZHMUDRJS-UHFFFAOYSA-N	198.226	-1.648	30	10	AAEE	
NC(=O)[C@H](N)C=O	38324733	XGHIBMZOHPEVMK-UWTATZPHSA-N	102.093	-2.002	30	10	AAEE	
C#CCN[C@@H](CO)C(=O)O	113979245	ZHPHHXHQMPAJSD-YFKPBYRVSA-N	143.142	-1.345	30	10	AAEE	
CCN/C(=N\N)NN(C)C	165583148	PGZZANJJUWVRSD-UHFFFAOYSA-N	145.210	-1.108	30	10	AAEE	
N[C@@H]1COS(=O)(=O)C1	238645562	UPQLPPZMWCBFOH-GSVOUGTGSA-N	137.160	-1.326	30	10	AAEE	
C#CC(=O)N[C@](C)(CO)C(=O)O	307466003	NEHAGSMFGXHPHV-SSDOTTSWSA-N	171.152	-1.429	30	10	AAEE	
CC/N=C/[C@H](O)[C@H](O)[C@H](O)[C@@H](C)O	308212048	LPFHOCSGAHHVDF-NTYCQBLWSA-N	191.227	-1.459	30	10	AAEE	
CC[C@@H](NC(=O)C=NOC)C(N)=O	308416169	QXRBXOHENCDXRK-RXMQYKEDSA-N	187.199	-1.001	30	10	AAEE	
O=C1NC[C@H](O)CC1=NO	378986985	VIXHMWYRGFCJDM-GSVOUGTGSA-N	144.130	-1.303	30	10	AAEE	
CC/N=C(/NN)NCCn1ncnn1	379785441	HONQBUPHSZUJFG-UHFFFAOYSA-N	198.234	-1.898	30	10	AAEE	
CN1C#C[C-]([C@H](O)CC2CNC2)N1	642860446	ZQGGDIBXGAUBKI-SECBINFHSA-N	180.231	-1.100	30	10	AAEE	
C#CCN(C)C(=O)[C@@H](N)CN(C)C	702337998	AAYABOVEAYDAQG-QMMMGPOBSA-N	183.255	-1.033	30	10	AAEE	
N#C[C@H]1C(=O)NC[C@H]1C(N)=O	710029004	SHYMQADIEUEEAT-QWWZWVQMSA-N	153.141	-1.643	30	10	AAEE	
CNC(=O)[C@H](C)NCC#CCO	717554288	KWNYTIHIOODSLQ-ZETCQYMHSA-N	170.212	-1.294	30	10	AAEE	
OC[C@@H]1COCCN1C[C]1C#CNN1	885217132	XBLZTFRJYJINKB-SECBINFHSA-N	196.230	-1.720	30	10	AAEE	
C[C@H](C(N)=O)N1C#CN[C-]1C(=O)O	885425546	WYSVQUSQNJDSJA-SCSAIBSYSA-N	182.159	-1.742	30	10	AAEE	
C#CCC(=O)NC[C@@H]1NNC(=O)N1C	953028802	GHGXAZPPGRDGSB-ZCFIWIBFSA-N	196.210	-1.388	30	10	AAEE	
N#C[C@H]1C[C@H]1C(=O)NCC(N)=O	1124786859	XIVPDHGXDMYKLM-RFZPGFLSSA-N	167.168	-1.252	30	10	AAEE	
C#CCNC(=O)C1(O)CCNCC1	1882572724	RTXGYRUZBCKEKV-UHFFFAOYSA-N	182.223	-1.150	30	10	AAEE	
C=CCN1CCNC(=O)[C@H]1C(N)=O	1882588518	SCZWZDVRYNQQPS-ZCFIWIBFSA-N	183.211	-1.542	30	10	AAEE	
CC#CCN1C[C@H](O)[C@H](O)[C@H]1CO	1883946092	KORBDUSNXBOMFE-HRDYMLBCSA-N	185.223	-1.592	30	10	AAEE	
Cn1ncc(C(=O)NCC#CCN)n1	1884813029	OESGUNZSSMJEAJ-UHFFFAOYSA-N	193.210	-1.493	30	10	AAEE	
N#CC1(F)CN([C@@H]2CNC[C@@H]2O)C1	1888382100	QYWVDYUUPDYCRR-RQJHMYQMSA-N	185.202	-1.133	30	10	AAEE	
C#CCN(C)C1CN(C[C@H](O)CO)C1	1888651631	GLZPQHODLHRQHJ-JTQLQIEISA-N	198.266	-1.411	30	10	AAEE	
N#CCN(CC#N)[C@H]1CC(=O)NC1=O	1892477770	HMGFTFNZLDVHLC-LURJTMIESA-N	192.178	-1.249	30	10	AAEE	
C#C[C@@H](N)COc1cnc(N)c(N)n1	1905973042	WFBLQJGFFKFYBK-RXMQYKEDSA-N	193.210	-1.020	30	10	AAEE	
COCCNCC(=O)NOCC#N	1930370729	YOVXVRIPUKQTMQ-UHFFFAOYSA-N	187.199	-1.206	30	10	AAEE	
CN(O)C(=O)[C@@H]1CNC[C@@H](O)C1	1934302831	LBVLLVLYXGJIII-WDSKDSINSA-N	174.200	-1.196	30	10	AAEE	
Cn1c(=O)n(C)n(CCC#N)c1=O	1934713834	ICKZUHBJRZBWQS-UHFFFAOYSA-N	182.183	-1.201	30	10	AAEE	
CN(O)C(=O)C1(CO)CNC1	1953322032	FACKBMNXAPBFIQ-UHFFFAOYSA-N	160.173	-1.584	30	10	AAEE	
C[C@H](C#N)CNC(=O)[C@H](N)[C@H](C)O	1954252644	AZJVRROPDWCMRN-DSYKOEDSSA-N	185.227	-1.030	30	10	AAEE	
CNC1([C@@H](O)C#CCOC)COC1	2209261883	UTHPLJAYRRMIIE-QMMMGPOBSA-N	185.223	-1.015	30	10	AAEE	
C#CC1(NC[C@@H](N)C(N)=O)CCC1	2242094102	XXSGTCWPJMVGGJ-SSDOTTSWSA-N	181.239	-1.056	30	10	AAEE	
C[C@H](NCCC/C(N)=N/O)C(N)=O	70605632	OQEYULOGPIPNFQ-YFKPBYRVSA-N	188.231	-1.024	30	10	AAEE	
O=C[C@@H]1O[C@H](CO)CC1=O	100099971	OWZVFWUNUFWSQB-NJGYIYPDSA-N	144.126	-1.096	30	10	AAEE	
NC1=NOC(=O)/C1=N\O	104570485	HSSJEBZSAWERQZ-KTAJNNJTSA-N	129.075	-1.354	30	10	AAEE	
CC(=O)NC(=N)N/N=C(C)/C=N/N	105133015	TTXXZZRPIXKPOR-FSCUZGFYSA-N	184.203	-1.033	30	10	AAEE	
CCN/C(=N\N)NCC(N)=O	164850112	QUJRZDMHXLWQLL-UHFFFAOYSA-N	159.193	-2.100	30	10	AAEE	
C=CCNC(=O)C(N)C(=O)NCC=C	216157048	LOERYFMZNCYIIY-UHFFFAOYSA-N	197.238	-1.082	30	10	AAEE	
CO[C@@H](CN)C(=O)NCCC#N	227347854	MBBFIJNWYGENBQ-LURJTMIESA-N	171.200	-1.010	30	10	AAEE	
C#CC(=O)NC[C@H]1CNCCO1	227784738	RPIDFTTXFAKNGV-SSDOTTSWSA-N	168.196	-1.276	30	10	AAEE	
C#CCN1CCNC(=O)C1=O	238643668	GKEZRYUSBDZRQV-UHFFFAOYSA-N	152.153	-1.422	30	10	AAEE	
OC[C@H](O)[C@H](O[C@H]1CO1)O[C@@H]1CO1	253751804	JDTXKGPXLIPDQC-VWDOSNQTSA-N	192.167	-1.589	30	10	AAEE	
C#C[C@]1(O)CCN([C@@H](C)C(N)=O)C1	307205630	GUAYQNAZUTXEOR-CBAPKCEASA-N	182.223	-1.070	30	10	AAEE	
C#C[C@@H]1O[C@](O)(CO)[C@H](O)[C@H]1O	307276295	QHDJUNDMRQQSEY-VWDOSNQTSA-N	174.152	-2.579	30	10	AAEE	
OC[C@@H](O)[C@H](O)[C@H](O)C=NO	307898200	OKDOWAAKOUUJPX-UOWFLXDJSA-N	165.145	-2.479	30	10	AAEE	
CO[C-]1C#CC(N)=C(C(N)=O)N1	642866951	ORJFUZKLPPVLCE-UHFFFAOYSA-N	166.160	-1.616	30	10	AAEE	
NCC#CC(=O)N1CCOC[C@@H](O)C1	717573767	JNUCNUNSQVACEG-QMMMGPOBSA-N	198.222	-1.832	30	10	AAEE	
C#CCNCC(=O)NC[C@@H](O)CC#C	717917401	VATZOEMVNQXLIR-VIFPVBQESA-N	194.234	-1.290	30	10	AAEE	
NC(=O)CN1C#CN[C-]1C(N)=S	885450189	UYTQCQDABNVHQR-UHFFFAOYSA-N	183.216	-1.929	30	10	AAEE	
C[N+]1=C=C(C(=O)[C@H]2C=C[C@H](N)C2)NN1	885593809	SQMZXEPHIGQEBL-BQBZGAKWSA-N	193.230	-1.322	30	10	AAEE	
CN1CC[C@@H]([N+]2=C=C(CN)NN2)C1=O	885768237	PWNMUZQHDYETMJ-SSDOTTSWSA-N	196.234	-2.235	30	10	AAEE	
C[C-]1NC#CN1CCN1C[C@@H](O)CO1	885850286	OBIXVOPHFKAKQF-SECBINFHSA-N	196.230	-1.073	30	10	AAEE	
C#CC1CN(C(=O)[C@@H](O)CN)C1	1880589784	ARZNNJNFLWTWQE-ZETCQYMHSA-N	168.196	-1.602	30	10	AAEE	
C=C1COC[C@H]1NC(=O)[C@@H](O)CN	1881776272	RYGTXUZUOKUQFP-RQJHMYQMSA-N	186.211	-1.623	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@@H](CO)[C@@H](C)O	1882535423	ZRMKRWFTZZMLLD-QYNIQEEDSA-N	188.227	-1.642	30	10	AAEE	
C#CCC(=O)NC[C@@H](CO)C(=O)O	1882801142	HWKRXZHCDKKAIZ-LURJTMIESA-N	185.179	-1.181	30	10	AAEE	
C[C@@]1(O)CN(CC#CCO)CC[C@H]1O	1901185075	PFPBGBCTWYBNCV-NXEZZACHSA-N	199.250	-1.200	30	10	AAEE	
C#CC1(O)CN(c2nnnn2C)C1	1917138050	MDQLLIRJWGHNHT-UHFFFAOYSA-N	179.183	-1.606	30	10	AAEE	
C=CCC1(O)CN(C[C@H](O)CN)C1	1928983810	GLAAAUJJQJISLV-MRVPVSSYSA-N	186.255	-1.071	30	10	AAEE	
CNC(=O)NCCNCC#CCO	1934391252	KHHPKYSQMAMWFY-UHFFFAOYSA-N	185.227	-1.499	30	10	AAEE	
NC(=O)[C@H]1CNCCN1CC#CCO	1934391987	QVMAJUCOYQFVKQ-MRVPVSSYSA-N	197.238	-2.259	30	10	AAEE	
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C#CC[C@H](NC(=O)[C@H]1C[C@@H]1N)C(=O)O	1955088001	HICPMRWKCGSBSV-ACZMJKKPSA-N	196.206	-1.074	30	10	AAEE	
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CN/C(=N\N)NCCc1cnc[nH]1	164721790	RHURMGHWIVRLJF-UHFFFAOYSA-N	182.231	-1.009	30	10	AAEE	
NC(N)=N/C(N)=N/Cc1ncn[nH]1	215552575	ZKOUJYFQGAAUJE-UHFFFAOYSA-N	182.191	-2.107	30	10	AAEE	
C#CCC(=O)NOCC(N)=O	236211702	BSHGNRSZJYUKNF-UHFFFAOYSA-N	156.141	-1.457	30	10	AAEE	
N#CC(=O)CN1CCN(CCO)CC1	238696328	OBKIBOVJWXKKCI-UHFFFAOYSA-N	197.238	-1.311	30	10	AAEE	
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C=C[C@H](O)[C@]12NC(=O)[C@@H](C)[C@H]1OC2=O	306472319	SWIGNJVYZCQLAW-CRBZEHORSA-N	197.190	-1.037	30	10	AAEE	
CC[C@@H](NC(N)=O)C(=O)NO	306474064	VMDSMASFZKYDRJ-GSVOUGTGSA-N	161.161	-1.061	30	10	AAEE	
C=C[C@]1(O)[C@H](O)OC[C@H](O)[C@H]1O	307207536	MPUGJMDAIASMBE-BDVNFPICSA-N	176.168	-2.026	30	10	AAEE	
C#CCN(CCO)CC(=O)NC	308078738	HJRBYJWDQFDPHL-UHFFFAOYSA-N	170.212	-1.340	30	10	AAEE	
C#CCN(C)CCN1C[C@H](N)C1=O	328121274	QZZJRIJWXUYOKZ-QMMMGPOBSA-N	181.239	-1.279	30	10	AAEE	
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C#CCCS(=O)(=O)NCC(N)=O	711047396	XBUUWLLZJHWRKP-UHFFFAOYSA-N	190.224	-1.586	30	10	AAEE	
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C#CCNC(=O)CN1C[C@@H](O)CC1=O	1887695374	YECDFDSOOLCUGA-ZETCQYMHSA-N	196.206	-1.671	30	10	AAEE	
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C#CCS(=O)(=O)CCNC(N)=O	1923832780	VJWXWAILZWLNHE-UHFFFAOYSA-N	190.224	-1.297	30	10	AAEE	
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C#CCNC(=O)[C@@H]1CCS1(=O)=O	1930856322	MQTGJMLOCRCCQI-LURJTMIESA-N	187.220	-1.077	30	10	AAEE	
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OCC#CCN1CCOC2(CNC2)C1	2242107414	CTSBJDGVVFNIQZ-UHFFFAOYSA-N	196.250	-1.344	30	10	AAEE	
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C#C[C@@H](C)NS(N)(=O)=O	164469206	SKIFRCJCTBYPBL-SCSAIBSYSA-N	148.187	-1.199	30	10	AAEE	
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C=CCN1CCNC(=O)[C@H]1CO	218782304	PNJSFVFONJYBEL-SSDOTTSWSA-N	170.212	-1.035	30	10	AAEE	
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CNC(=O)CC(=O)NCC#N	306229788	JONNNEFJIMXUCR-UHFFFAOYSA-N	155.157	-1.238	30	10	AAEE	
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CN(CC(N)=O)C[C@@H]1CO1	1953190714	JNJLDTQZBDGUJN-RXMQYKEDSA-N	144.174	-1.198	30	10	AAEE	
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C[C@@](O)(CO)CN/C(N)=N/N	85255409	CMFUWSXAFLOWGN-YFKPBYRVSA-N	162.193	-2.492	30	10	AAEE	
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CC#CCNC(=S)NCC(N)=O	307683659	UTPJTHICDKABBM-UHFFFAOYSA-N	185.252	-1.041	30	10	AAEE	
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CC#CC(=O)N1CC(O)(C(N)=O)C1	1354102946	JCKLHWNYAMORPN-UHFFFAOYSA-N	182.179	-1.932	30	10	AAEE	
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NC[C@@H](O)C(=O)NCC#CCO	1880598702	YPYXLPNJGVTLBV-ZCFIWIBFSA-N	172.184	-2.582	30	10	AAEE	
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N/N=C(/N)N1CCS(=O)CC1	82955294	QZSVDPLSTTYKKC-UHFFFAOYSA-N	176.245	-1.761	30	10	AAEE	
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CN/C(=N\N)NN1CCN(C)CC1	164761538	IRDCPAXVVDKLTI-UHFFFAOYSA-N	186.263	-1.813	30	10	AAEE	
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N[C@@H]1CS(=O)(=O)C[C@H]1CC=O	259772201	PXBXTFGXRXOYNN-PHDIDXHHSA-N	177.225	-1.053	30	10	AAEE	
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C[N+]1=C=C(C(=O)[C@H]2CNCCO2)NN1	885802759	IEDVVUZKWZUHQV-SSDOTTSWSA-N	197.218	-2.237	30	10	AAEE	
N#C[C@@H](CO)NC(=O)[C@H](O)C1CC1	1351022899	HWRHYPVSAZUOKL-NKWVEPMBSA-N	184.195	-1.242	30	10	AAEE	
C=C(F)CNC(=O)[C@H](N)CC(N)=O	1882437203	KMFKFOPCSWCDRE-RXMQYKEDSA-N	189.190	-1.212	30	10	AAEE	
C[C@H](C#N)CNC(=O)[C@@H](O)CCN	1882594462	OVIAHEGVDOIMEC-RQJHMYQMSA-N	185.227	-1.028	30	10	AAEE	
C#CCOCC(=O)NC[C@H](O)CN	1882744615	HWYIXSGAZJPBLL-SSDOTTSWSA-N	186.211	-1.928	30	10	AAEE	
C#C[C@@H](C)CNC(=O)[C@@H](CN)CO	1883241266	CWYVAEJATGVXAY-SFYZADRCSA-N	184.239	-1.061	30	10	AAEE	
C=C[C@@H](N)C(=O)NCc1nncn1C	1886051833	BGRSZACWUAMJDV-ZCFIWIBFSA-N	195.226	-1.055	30	10	AAEE	
C[C@H](N)C#CC(=O)NOCCN(C)C	1889836809	YSGLDSNMAOJUFS-QMMMGPOBSA-N	199.254	-1.054	30	10	AAEE	
CN(N)CC(=O)NCC#N	1930118434	OSECMGIQBPAYQS-UHFFFAOYSA-N	142.162	-1.568	30	10	AAEE	
COCC#CCN1CCNC[C@H]1CO	1931906965	VRIWAMOJAZZEOS-JTQLQIEISA-N	198.266	-1.098	30	10	AAEE	
C=CCN(C)C[C@]1(O)CNC[C@@H]1O	1935272303	QTEQUTGHLPXLOU-DTWKUNHWSA-N	186.255	-1.201	30	10	AAEE	
O=C(O)CN(O)C(=O)[C@@H]1CCN1	1953586521	OULFIMLIUWYXSX-BYPYZUCNSA-N	174.156	-1.349	30	10	AAEE	
C#CC1(O)CN(CCNCCO)C1	1953940586	YDQDTDKDAUSIKY-UHFFFAOYSA-N	184.239	-1.752	30	10	AAEE	
CC1(C#N)CN(C[C@H](N)C(N)=O)C1	1954046975	HENFTLVAMZNUQV-LURJTMIESA-N	182.227	-1.356	30	10	AAEE	
C#CCNCC(=O)N[C@@H]1C[C@@H]1CO	1954307736	HNBJQBPAJNFPHL-HTQZYQBOSA-N	182.223	-1.294	30	10	AAEE	
C#C[C@@H](CO)NC(=O)CC1(O)CNC1	1955024060	QMLZRFWNVHJDNY-ZETCQYMHSA-N	198.222	-2.179	30	10	AAEE	
O=C1NC(=O)[C@H]2CN(C[C@@H]3CO3)C[C@@H]12	1956257086	ZFPDQKUAOYWOIE-QYNIQEEDSA-N	196.206	-1.410	30	10	AAEE	
COC[C@@H]1C[C@@H]1N=C1NC(=O)C(=O)N1	1957231229	VOJVUNCCYVGHQG-WHFBIAKZSA-N	197.194	-1.377	30	10	AAEE	
CN(O)C(=O)[C@H]1CN2CCN1CC2	2242404441	FBXSDMHXZGFMKO-SSDOTTSWSA-N	185.227	-1.166	30	10	AAEE	
CN(C)/N=C(\NN)NCC(=O)O	28246065	PRSOUDWQTIEMSO-UHFFFAOYSA-N	175.192	-2.044	30	10	AAEE	
N/N=C(\N)N1CC[C@H](C(=O)O)C1	33992200	IPJATBLNDJRHEY-BYPYZUCNSA-N	172.188	-1.419	30	10	AAEE	
N[C@@H](C(=O)NO)[C@H](O)C(=O)O	39038375	SYNLWYRFELYJLY-NCGGTJAESA-N	164.117	-2.735	30	10	AAEE	
N#Cc1ncn(CC(=O)NC(N)=O)n1	60060129	ANAAXJHZJKPUTE-UHFFFAOYSA-N	194.154	-1.655	30	10	AAEE	
C[C@@H](C#N)NCC(=O)N1CCNCC1	82637948	DPGAFGMAQPRUCZ-QMMMGPOBSA-N	196.254	-1.080	30	10	AAEE	
O[C@@H]1[C@H]2CO[C@@H](O2)[C@H]2O[C@@H]21	142112194	RXDFVNWKKAAOSK-TVIMKVIFSA-N	144.126	-1.130	30	10	AAEE	
N/N=C1\[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	143967501	GDPFHHFAVQDZFP-CHZBAMCTSA-N	192.171	-3.268	30	10	AAEE	
N#C[C@H]1[C@H](O)[C@H](CO)O[C@@H](O)[C@H]1O	208919136	MRLNTIMLSCZGAT-AZEWMMITSA-N	189.167	-2.443	30	10	AAEE	
C#CC[C@@H](N)C(=O)NC[C@@H](O)C(N)=O	228731036	WMQIKMKBVZXHHZ-PHDIDXHHSA-N	199.210	-2.701	30	10	AAEE	
CCN(CC)/C(N)=N/S(N)(=O)=O	238223151	SMVSCGIUYFKPMA-UHFFFAOYSA-N	194.260	-1.154	30	10	AAEE	
C/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	250664587	RKMBAGSNCOGHAE-RKGCUAFNSA-N	193.199	-2.877	30	10	AAEE	
CN1C(=O)C[C@H]([C@H](N)C#N)C1=O	259840965	SMKFMHBRLRRDNH-RFZPGFLSSA-N	167.168	-1.158	30	10	AAEE	
NC(=O)CSC/C(N)=N/O	300771253	CUJAWSJNSGEGBH-UHFFFAOYSA-N	163.202	-1.049	30	10	AAEE	
N[C@@H]1CCNC(=O)[C@@H]1[N+](=O)[O-]	307272985	VDYZFJUFIWDXKC-QWWZWVQMSA-N	159.145	-1.521	30	10	AAEE	
N#C[C@@H]1[C@@H](CO)O[C@@H](O)[C@@H]1O	307310352	FVQOFKFMTILVJN-KVTDHHQDSA-N	159.141	-1.803	30	10	AAEE	
CNC(=O)NCCN/C(N)=N/O	307732400	PJIHMVNPHZVXIU-UHFFFAOYSA-N	175.192	-1.791	30	10	AAEE	
C#C[C@H](C)NS(=O)(=O)C1CNC1	405157154	UCZGKGSSKRDCGG-LURJTMIESA-N	188.252	-1.101	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H]1CCCN1	718141801	PTHKPEFOCHJPJC-YUMQZZPRSA-N	182.223	-1.151	30	10	AAEE	
C#C[C@@H](CO)NC(=O)CNC(=O)NC	854772365	VODFDFYOTGZHDP-LURJTMIESA-N	199.210	-1.974	30	10	AAEE	
CN(C[C]1NC#CN1)[C@@H]1CCNC1	885199754	WSNCQEHHSAGVAR-MRVPVSSYSA-N	179.247	-1.119	30	10	AAEE	
O[C@@H](CN1C#CNN1)C1CCNCC1	885814634	LKQAXNZGMZBJDG-VIFPVBQESA-N	196.254	-1.410	30	10	AAEE	
CCN[C@@H]1CCOC[C@@H]1N1C#CNN1	885818653	IHQWDMZRMDYZOV-BDAKNGLRSA-N	196.254	-1.003	30	10	AAEE	
CC#CCNCCN(C)C(=O)C(N)=O	1267421531	FLAUPDULLPFPHL-UHFFFAOYSA-N	197.238	-1.457	30	10	AAEE	
C[C@@H]1CNCCN1C(=O)[C@H](O)C=O	1866358397	DRMXJOSWMFZLHP-RNFRBKRXSA-N	186.211	-1.634	30	10	AAEE	
C#C[C@@H](N)COC[C@@H](O)COC	1880674816	RRKAZYHWPBMMRN-SFYZADRCSA-N	173.212	-1.029	30	10	AAEE	
C=C[C@@H](N)C(=O)c1nnnn1C	1880952879	JZIAUQQJFAVYIR-SCSAIBSYSA-N	167.172	-1.094	30	10	AAEE	
C=C[C@@H](O)[C@@H](N)C1CS(=O)(=O)C1	1881414270	VKBIPQRGMKPVFV-RQJHMYQMSA-N	191.252	-1.095	30	10	AAEE	
C#CCN(CC(=O)O)C[C@H](O)CN	1882182480	ILROSVQOEKRTIL-SSDOTTSWSA-N	186.211	-1.674	30	10	AAEE	
N#CC[C@H](O)CN[C@H]1CNC(=O)C1	1884126627	OMYPRISCMTURNJ-RQJHMYQMSA-N	183.211	-1.261	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@@H]1CCCNC1=O	1886068547	HBTQJDWXZADMTC-RNFRBKRXSA-N	197.238	-1.106	30	10	AAEE	
C[C@@H](N)C#CC(=O)N[C@H](C)C(N)=O	1889799481	LVTXQVTUBXSSIE-PHDIDXHHSA-N	183.211	-1.673	30	10	AAEE	
C#C[C@@H](C)N[C@@]1(C(=O)O)COC[C@@H]1N	1893343525	FLSOAVMOGLIVCG-FJXKBIBVSA-N	198.222	-1.221	30	10	AAEE	
C#CCCN1C[C@H](O)[C@H](O)[C@H]1C(=O)O	1899671751	LMQDXPKNRZRJAR-FXQIFTODSA-N	199.206	-1.500	30	10	AAEE	
C#CC1(O)CN([S@@](C)=O)C1	1917104201	BFPOPLLGPYLTKN-SNVBAGLBSA-N	159.210	-1.040	30	10	AAEE	
C[C@@](CN)(C(=O)O)n1cnc(C#N)n1	1919757924	OSLSOTUVPGJJSJ-SSDOTTSWSA-N	195.182	-1.092	30	10	AAEE	
NC(=O)N[C@H](CO)C(=O)NO	1923829788	INEQYPHGPHTVIM-UWTATZPHSA-N	163.133	-2.479	30	10	AAEE	
C#C[C@H](CO)N[C@H]1COC[C@@H]1N	1930132963	BBPZULIMCQXVEX-CSMHCCOUSA-N	170.212	-1.704	30	10	AAEE	
C#CCN(CCO)[C@@H]1CC(=O)NC1=O	1933483302	IBGHCOVAVOEMPH-SSDOTTSWSA-N	196.206	-1.671	30	10	AAEE	
C=CCN(C)S(=O)(=O)NN	1953201199	ZGCCYEBMQGKRNV-UHFFFAOYSA-N	165.218	-1.188	30	10	AAEE	
CN=C(NC)N1C[C@H](O)[C@@H]2COC[C@H]21	1955237232	GRILYQHTPNYTEW-PRJMDXOYSA-N	199.254	-1.117	30	10	AAEE	
C[C@H](N)CCNC(=O)C(=O)NCC#N	1957287980	KIKGOYQVUWAESQ-LURJTMIESA-N	198.226	-1.520	30	10	AAEE	
C#CCOCC(=O)N[C@@H]1CNC(=O)C1	1963745108	GKCAJDNKUYPRAB-ZETCQYMHSA-N	196.206	-1.359	30	10	AAEE	
C#CCCN1C[C@H](O)[C@H](O)[C@H](CO)C1	2242189890	PAWQIXOYEGQDOZ-LPEHRKFASA-N	199.250	-1.344	30	10	AAEE	
CC(C)(N/C(N)=N/O)C(N)=O	17537080	XPLCNIYCZZSAPZ-UHFFFAOYSA-N	160.177	-1.456	30	10	AAEE	
C#CCN1C(=O)CN[C@H](C)C1=O	85088381	IRENVPDUIABHLK-ZCFIWIBFSA-N	166.180	-1.034	30	10	AAEE	
COC[C@H](N)C(=O)NO	88004445	HSEIUOWFUMAQGE-VKHMYHEASA-N	134.135	-1.535	30	10	AAEE	
OC[C@@H](O)CO[C@H](CO)CS	114041437	JFMYSCQPLCABDF-PHDIDXHHSA-N	182.241	-1.353	30	10	AAEE	
NC1(C(=O)NO)CCOCC1	149730219	PKMUWKXNKJUZFA-UHFFFAOYSA-N	160.173	-1.000	30	10	AAEE	
COC(=O)[C@@H](N)CCN=C(N)N	196047011	HDBKHIUKXPOIJT-BYPYZUCNSA-N	174.204	-1.850	30	10	AAEE	
C=CCN(CCO)C[C@H](N)C(=O)O	220227524	LECJIPOIBOKJSJ-ZETCQYMHSA-N	188.227	-1.121	30	10	AAEE	
C[C@H](CC(N)=O)NCC/C(N)=N/O	220557219	YPUKCLCYFROBOB-RXMQYKEDSA-N	188.231	-1.024	30	10	AAEE	
C=C(C(N)=O)[C@H](N)CNCCNC	238342314	ADQWFVZJWPTSDY-SSDOTTSWSA-N	186.259	-1.836	30	10	AAEE	
N#CCOC[C@]1(O)N=C(N)CO1	238618212	KDQSLVJFESDAHO-ZCFIWIBFSA-N	171.156	-1.440	30	10	AAEE	
O=C1C(O)=C[C@H](O)[C@H](O)[C@@H]1O	238720978	YHPMNQOQULEBNK-KNCIQQCDSA-N	160.125	-1.906	30	10	AAEE	
N#C[C@@H]1NC(=O)CO[C@H]1C(=O)O	260758446	MQJNYBZPURTUQJ-WVZVXSGGSA-N	170.124	-1.522	30	10	AAEE	
C#CCN(CC#N)S(N)(=O)=O	300779234	UHGRPLJAULBIOT-UHFFFAOYSA-N	173.197	-1.351	30	10	AAEE	
N#CCN1CC[C@@](O)(CO)C1	306282378	AHLRENJFOVQFNI-ZETCQYMHSA-N	156.185	-1.061	30	10	AAEE	
N#C[C@@]1(NCCO)CCNC1	307721979	RKJDFQYDKPZJOE-ZETCQYMHSA-N	155.201	-1.176	30	10	AAEE	
CON=C[C@H](O)CO	307791473	TZOTURNLXUYTEM-BYPYZUCNSA-N	119.120	-1.028	30	10	AAEE	
CCN[C@@H](C=O)[C@@H](O)[C@H](O)CO	307896502	QXZUNNZWAKUUBS-RRKCRQDMSA-N	177.200	-2.123	30	10	AAEE	
C[C@@H](C#N)OCCNC[C@H](O)CO	308180956	HHZIEGKONDGFOU-YUMQZZPRSA-N	188.227	-1.142	30	10	AAEE	
C(CN=C1NCCN1)Cc1nn[nH]n1	392524042	JYIGEVBEEQMDRF-UHFFFAOYSA-N	195.230	-1.319	30	10	AAEE	
C#C[C@@H](O)CN1CCNCC1	575508015	JESKCLRFTZBWIE-MRVPVSSYSA-N	154.213	-1.114	30	10	AAEE	
CC[N+]1=C=C(C#CCO)NN1	642825053	TTYVRTNJTQFKPF-UHFFFAOYSA-N	152.177	-1.409	30	10	AAEE	
CN1CC(CNC(=O)C#CCN)C1	717573859	KBHPIMISRPDCED-UHFFFAOYSA-N	181.239	-1.374	30	10	AAEE	
CCn1ncnc1C#CC1(O)CNC1	719556696	WCDIOUJMNCILEZ-UHFFFAOYSA-N	192.222	-1.016	30	10	AAEE	
CC(C)(N)CN=C1NC(=O)C(=O)N1	722115853	HYKPCCALGNZZCO-UHFFFAOYSA-N	184.199	-1.674	30	10	AAEE	
CN(C[C]1C#CNN1)[C@@H]1COC[C@@H]1O	885216973	ZLSGZUFQEXCKHI-BDAKNGLRSA-N	196.230	-1.721	30	10	AAEE	
C#CCN(C)C1=C(C(=O)O)C#CNN1	885573080	ZNJKCIRCLFVMRS-UHFFFAOYSA-N	191.190	-1.084	30	10	AAEE	
CNC(=O)[C@@H](C)[N+]1=C=C([C@@H](C)N)NN1	885854066	OUSJIECGDYTDSM-PHDIDXHHSA-O	198.250	-1.943	30	10	AAEE	
C#C[C@H](CO)NC(=O)CCO	1352759526	FBBIVGHUMDYVEB-ZCFIWIBFSA-N	157.169	-1.521	30	10	AAEE	
C#CC[C@@H](O)CNC(=O)[C@H](C)O	1880850792	TYHDGRMIIDMRLH-NKWVEPMBSA-N	171.196	-1.132	30	10	AAEE	
C=CC1(O)CN([C@H]2COC[C@@H]2N)C1	1883354711	GKBOPVXAXPEKNE-YUMQZZPRSA-N	184.239	-1.055	30	10	AAEE	
N#CCONC(=O)[C@H]1COCC[C@H]1N	1884818767	QZESNGXYVKLFDR-NKWVEPMBSA-N	199.210	-1.078	30	10	AAEE	
C=C[C@@H](N)C(=O)NC1CN(C(C)=O)C1	1886055885	WRTLMOOVGXBYPB-MRVPVSSYSA-N	197.238	-1.153	30	10	AAEE	
Cn1cc(C#CC(=O)[C@H](O)CN)cn1	1889210270	ZANHPQDQOVPBBV-SECBINFHSA-N	193.206	-1.340	30	10	AAEE	
C[C@@H](N)C#Cc1nc(C(N)=O)no1	1889732077	CIQIFNVQYRVPOW-SCSAIBSYSA-N	180.167	-1.133	30	10	AAEE	
O=C1CN(CCC#CCO)C(=O)N1	1892469172	FOMOAOCDWOQZKF-UHFFFAOYSA-N	182.179	-1.076	30	10	AAEE	
N#CCONC(=O)[C@H]1CCN1	1912812612	QESCBXDDQRTFBA-RXMQYKEDSA-N	155.157	-1.080	30	10	AAEE	
C#CC[C@@H](C)NC(=O)C(N)=O	1923690427	GWVIDAZEOFKHHC-RXMQYKEDSA-N	154.169	-1.000	30	10	AAEE	
N#C[C@@H](CO)NC(=O)C1COC1	1923787070	NUIUDIAAHPKUIO-LURJTMIESA-N	170.168	-1.367	30	10	AAEE	
C#CCOC1CN([C@H]2CNC[C@@H]2O)C1	1929069550	QGRJYVIUIXEZFZ-UWVGGRQHSA-N	196.250	-1.347	30	10	AAEE	
N[C@@H]1COC[C@]1(O)C[C@@H]1CO1	1930144992	MURNEENKZPHQCG-FSDSQADBSA-N	159.185	-1.136	30	10	AAEE	
O=C(O)C(=O)C=Cc1nn[nH]n1	1951596503	JHDSJRIVLJXZRM-UHFFFAOYSA-N	168.112	-1.133	30	10	AAEE	
N#CC1CN(CCS(N)(=O)=O)C1	1953674968	UKJJXZUIUCSKIO-UHFFFAOYSA-N	189.240	-1.270	30	10	AAEE	
CONCC(=O)N1CCO[C@H](C#N)C1	1955232318	BWJFNUHLNMMGKM-SSDOTTSWSA-N	199.210	-1.112	30	10	AAEE	
C=C(CO)CN1C[C@H]2C[C@H]1[C@H](O)[C@H]2O	1955549199	NRVONEZPYMWHAC-KATARQTJSA-N	199.250	-1.039	30	10	AAEE	
CC[C@@H](C#N)N(CC(N)=O)CC(N)=O	61806805	XCUMFSZRRDAUEW-LURJTMIESA-N	198.226	-1.439	30	10	AAEE	
CNC(=O)[C@@H](C)N[C@H](C)/C(N)=N/O	70608512	XIDLDBUWYQFARR-RFZPGFLSSA-N	188.231	-1.155	30	10	AAEE	
N/N=C(\N)NC1(CO)CCC1	129582725	WOTUYXKMNZBHEE-UHFFFAOYSA-N	158.205	-1.321	30	10	AAEE	
C/N=C\[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	145019302	RKMBAGSNCOGHAE-OVYLSCEPSA-N	193.199	-2.877	30	10	AAEE	
C#C[C@@H](C)N1CC(=O)NCC1=O	167210960	FOVLTWRXNLCHQF-ZCFIWIBFSA-N	166.180	-1.034	30	10	AAEE	
N#C/C(=N\O)C(=O)OC[C@@H](O)CO	217372434	UXUSHJIOEXNFNL-FMAAMLBYSA-N	188.139	-1.763	30	10	AAEE	
C[S@](=O)C[C@@H](O)[C@@H](O)[C@@H](O)C=O	238504925	VENDALUDJGCYTQ-WXSQWTRASA-N	196.224	-2.354	30	10	AAEE	
O=C[C@H](O)O[C@@H](CO)[C@@H](O)C=O	256315654	SUGUCCZVDDJYES-HCWXCVPCSA-N	178.140	-2.559	30	10	AAEE	
N#CC[C@H]1NC[C@@H](CO)OC1=O	260900470	FTTYXDMKJOJFTR-NTSWFWBYSA-N	170.168	-1.224	30	10	AAEE	
C/N=C(\NC)N[C@H](C)c1nc(=O)[nH][nH]1	306983198	SMPMTYIKKYWQPB-SCSAIBSYSA-N	198.230	-1.046	30	10	AAEE	
CC(=O)O[C@@H]1C=CC(=O)[C@@H](O)[C@H]1O	307008689	HJYFZIDSHDKPQH-PRJMDXOYSA-N	186.163	-1.221	30	10	AAEE	
C#CC(=O)N1CCC[C@@](O)(CO)C1	307320948	VZCLAWYBKFZCMK-VIFPVBQESA-N	183.207	-1.035	30	10	AAEE	
N#Cc1ncn(C/C(N)=N/O)n1	307401634	BQJJSHJBTQQSNE-UHFFFAOYSA-N	166.144	-1.104	30	10	AAEE	
C=C[C@]1(O)[C@H](C)O[C@H](O)[C@@H](O)[C@@H]1O	307609727	DXQNHUVCCAMHRS-WXUMCUSRSA-N	190.195	-1.638	30	10	AAEE	
N#CC=NN(CCO)CC(=O)O	307882369	GAEYVLTZYKWVJB-UHFFFAOYSA-N	171.156	-1.125	30	10	AAEE	
C[C@](O)([C@H](O)C=O)[C@H](O)[C@@H](O)C=O	379339771	ARMHGWZJOCBJQF-WNJXEPBRSA-N	192.167	-2.782	30	10	AAEE	
C/N=C(/NC)NCc1nnc(O)n1C	606273339	PLDKGJBVUGCSJE-UHFFFAOYSA-N	198.230	-1.185	30	10	AAEE	
C#C[C@]1(O)CCN([C@@H](CN)C(=O)O)C1	708166331	ZDIVCNCIYZYARZ-CBAPKCEASA-N	198.222	-1.532	30	10	AAEE	
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C[C@@H](CC#N)NC(=O)[C@@H](N)CO	1931764750	KOZAOCCGTMKVAT-WDSKDSINSA-N	171.200	-1.276	30	10	AAEE	
NC[C@H]1COC[C@@H]1OCC#CCO	1934401979	UOOZNGHOLDCBRO-IUCAKERBSA-N	185.223	-1.028	30	10	AAEE	
CS(=O)(=O)C[C@@H](N)OCC#N	1952194000	AYJIMEXVXVQSQM-YFKPBYRVSA-N	178.213	-1.144	30	10	AAEE	
CNCC[C@@H](C)N=C1NC(=O)C(=O)N1	1956579796	SAAANODIUMGSLN-RXMQYKEDSA-N	198.226	-1.414	30	10	AAEE	
C[C@H](CO)C(=O)NCC#CCO	2241253233	ZTVICKDKLQMKST-SSDOTTSWSA-N	171.196	-1.273	30	10	AAEE	
C[C@@H]1N[C@@H](C#N)[C@H](O)[C@@H]1O	38759455	IVFGITBYGMIKFI-AZGQCCRYSA-N	142.158	-1.408	30	10	AAEE	
NNOC(=O)CCO	85496071	FZWHNEXESZOIBF-UHFFFAOYSA-N	120.108	-1.710	30	10	AAEE	
C[C@@H](C/C(N)=N/O)NS(N)(=O)=O	167555677	GRBUGFSFEMGHMQ-VKHMYHEASA-N	196.232	-1.696	30	10	AAEE	
O=S1(=O)C[C@@H](O)CO1	198970924	DVQKQGSDXMHXSV-VKHMYHEASA-N	138.144	-1.293	30	10	AAEE	
N/N=C1/N=c2cncnc2=N1	200495053	ASWWAMYRYNLMTA-WZUFQYTHSA-N	148.129	-2.041	30	10	AAEE	
C=C(CN)CN1C(=O)C(=O)N(C)C1=O	231625330	WRPQWPUOTGUPFT-UHFFFAOYSA-N	197.194	-1.078	30	10	AAEE	
NCCCOC(=O)N=C(N)N	238569149	YYNZDJFVYQDBAA-UHFFFAOYSA-N	160.177	-1.255	30	10	AAEE	
N[C@H](C#CC#CCCO)CO	238577459	YDJWHZHQERRSCY-MRVPVSSYSA-N	153.181	-1.305	30	10	AAEE	
O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](S)CO	238715399	IJJLRUSZMLMXCN-VANKVMQKSA-N	196.224	-2.441	30	10	AAEE	
N#CC12CNCC1(C(=O)O)CNC2	259983408	FUCUTHSEEQURFI-UHFFFAOYSA-N	181.195	-1.226	30	10	AAEE	
Cc1nnnn1C[C@@H](N)C#N	260924676	VVNGCNSWPFCEOY-YFKPBYRVSA-N	152.161	-1.168	30	10	AAEE	
O[C@@H]1[C@@H](CS)OC[C@@H](O)[C@H]1O	307134010	NKLJBMKZWIUEEW-KVTDHHQDSA-N	180.225	-1.602	30	10	AAEE	
C#CCOC(=O)NCC(N)=O	307694340	WDDLYFUMWVENQY-UHFFFAOYSA-N	156.141	-1.169	30	10	AAEE	
C#C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	308135365	ZNMTVFMMLWPZEC-VZFHVOOUSA-N	176.168	-2.945	30	10	AAEE	
N#Cc1nnn(C[C@H](O)CO)c1N	713474258	KRMBZBBWOANDSC-BYPYZUCNSA-N	183.171	-1.915	30	10	AAEE	
O=S1(=O)CC[C@](O)([C@@H]2CO2)C1	722201004	VSBVPHCETSXWRR-NTSWFWBYSA-N	178.209	-1.065	30	10	AAEE	
O=C1CC[C@@H](NC[C]2NC#CN2)CN1	885211205	YZWLYHLMUSECBS-SSDOTTSWSA-N	193.230	-1.545	30	10	AAEE	
Cn1nc([C-]2C#CC(=O)NN2)nc1N	885590642	JTLLLOGEBNHYCO-UHFFFAOYSA-N	191.174	-2.085	30	10	AAEE	
CC1=C([C@](C)(N)CC(N)=O)NC#CN1	885687393	BKGFPRULEAAQQM-SECBINFHSA-N	194.238	-1.078	30	10	AAEE	
N#CCNC(=O)Cn1c(O)nnc1O	1626567072	RTRDMTWJWSCEJC-UHFFFAOYSA-N	197.154	-1.671	30	10	AAEE	
C#CCNC(=O)COCCON	1881157998	ZCGASLDBBVVQQH-UHFFFAOYSA-N	172.184	-1.357	30	10	AAEE	
C=C[C@H](O)CN1C[C@@H](N)C[C@@H](O)C1	1883344767	XRVUXXGFMFLJAB-XHNCKOQMSA-N	186.255	-1.073	30	10	AAEE	
CS(=O)(=O)C1(C#N)CNC1	1887610242	GUYWMZADRVQNLN-UHFFFAOYSA-N	160.198	-1.103	30	10	AAEE	
CN(NCC#N)S(C)(=O)=O	1888563289	JNXKRGIFDQEELR-UHFFFAOYSA-N	163.202	-1.094	30	10	AAEE	
C#CC1(O)CN(C(=O)C#C[C@H](C)N)C1	1889816761	NYIBDBDNZPWCNS-QMMMGPOBSA-N	192.218	-1.457	30	10	AAEE	
C[C@H](N)C#CC(=O)Nc1nc(O)n[nH]1	1889816988	QGUHWWYMALKUHJ-BYPYZUCNSA-N	195.182	-1.201	30	10	AAEE	
CO[C@@H](CN)[C@@H](N)C#N	1893535701	AODOJBSGOSDMBO-WHFBIAKZSA-N	129.163	-1.189	30	10	AAEE	
C#CC[C@H](N)C(=O)Nc1nc(O)n[nH]1	1897111838	SBPWZNCANXIMMV-BYPYZUCNSA-N	195.182	-1.201	30	10	AAEE	
C#CC1(O)CN(C(=O)NOC)C1	1923926213	TVBJSHWQECVLAQ-UHFFFAOYSA-N	170.168	-1.063	30	10	AAEE	
C#CCOCCNC[C@@](C)(O)CO	1930876795	LLKFHGLKAHYIDK-SECBINFHSA-N	187.239	-1.031	30	10	AAEE	
CN1C[C@@H](O)[C@H](NOCC#N)C1	1935078624	YJKBCAAHPLEJGK-RNFRBKRXSA-N	171.200	-1.294	30	10	AAEE	
NCC#CC(=O)N[C@H]1C[C@@H]1CO	1953439405	SWEJSOSELCTHAZ-RQJHMYQMSA-N	168.196	-1.555	30	10	AAEE	
N[C@@H]1C[C@H]1C(=O)NCC#CCO	1953439756	WYHBLEYANOFHMV-RNFRBKRXSA-N	168.196	-1.555	30	10	AAEE	
C#CCN(CCO)C[C@](C)(O)CO	1953901589	YOKZPWVZKKWQFS-VIFPVBQESA-N	187.239	-1.343	30	10	AAEE	
C#C[C@@H](C)N(C)C(=O)[C@@H](N)CC(N)=O	1956994843	HPMFPTVUPABGHZ-RQJHMYQMSA-N	197.238	-1.331	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@@H](N)[C@@H](C)O)C1	1957358065	DSEZKMQMXSNXFZ-RQJHMYQMSA-N	198.222	-2.099	30	10	AAEE	
N#CCONC(=O)[C@@H]1CC[C@H](O)CN1	2241251577	KEIJTIDKRHKTJC-BQBZGAKWSA-N	199.210	-1.329	30	10	AAEE	
C#CCN(OC)C(=O)[C@H](N)CC(N)=O	2241788530	JRHHZHUVCBCXCS-ZCFIWIBFSA-N	199.210	-1.788	30	10	AAEE	
C[C@@H](C#N)C(=O)N(C)CC1(O)CNC1	2241933270	UKXDQCVQYDQVPR-ZETCQYMHSA-N	197.238	-1.061	30	10	AAEE	
N[C@@H]1CC(C(=O)O)=CC(=O)[C@H]1O	4102336	NTKDYXWKDJOXSZ-XINAWCOVSA-N	171.152	-1.342	30	10	AAEE	in-vitro
O=C(O)C1=CC(=O)[C@@H](O)[C@@H](O)C1	5157163	SLWWJZMPHJJOPH-NTSWFWBYSA-N	172.136	-1.308	30	10	AAEE	in-vitro
N/C(CNC(=O)[C@H]1CCOC1)=N/O	48630385	YOYXIIDCJVXROC-YFKPBYRVSA-N	187.199	-1.115	30	10	AAEE	
C[C@@H]1C(=O)NCCN1/C(N)=N/N	82955917	FMDHKXPXGCJVAN-SCSAIBSYSA-N	171.204	-2.005	30	10	AAEE	
CN1CCO[C@H](/C(N)=N/N)C1	85800876	MQJYNDIMCFZDPV-YFKPBYRVSA-N	158.205	-1.452	30	10	AAEE	
CNC(=O)C[N+]12CCN(CC1)CC2	137905442	FLJUBSNLLWYDPW-UHFFFAOYSA-O	184.263	-1.122	30	10	AAEE	
CN/C(=N/N)N1CCNC(=O)[C@@H]1C	164713394	ZLWSPPKNVRMOJS-YFKPBYRVSA-N	185.231	-1.744	30	10	AAEE	
C[C@@H](O)CNC(=O)C[N+](=O)[O-]	216679053	AUCQTHGHXINILH-SCSAIBSYSA-N	162.145	-1.240	30	10	AAEE	
NC(=O)[C@H]1CCN(/C(N)=N/O)C1	236203017	CIQMUAOHFWBSTL-BYPYZUCNSA-N	172.188	-1.503	30	10	AAEE	
CC(=O)NCC(=O)NC[C@H]1CO1	238081954	LCGBZTBENPRNKF-LURJTMIESA-N	172.184	-1.363	30	10	AAEE	
N#C[C@@H](N)CC(=O)NC=O	259583947	FZAFZWMFICQOPI-BYPYZUCNSA-N	141.130	-1.500	30	10	AAEE	
O=C1C[C@H]([C@@H](O)CO)NO1	306341809	YJRRJOVWTDGCRB-DMTCNVIQSA-N	147.130	-1.840	30	10	AAEE	
C#CCC(=O)N[C@@H]1COC[C@@H]1O	307350415	PJWWOHOGXPTJJT-RQJHMYQMSA-N	169.180	-1.114	30	10	AAEE	
C[C@H](C=O)[C@@H](O)[C@](C)(O)CO	307739545	LGIXNUFQKGYYKZ-FSDSQADBSA-N	162.185	-1.074	30	10	AAEE	
C=CCO[C@H](CO)[C@@H](O)[C@@H](O)CO	388216070	YXOMSGOJVAGDKN-RNJXMRFFSA-N	192.211	-1.736	30	10	AAEE	
O=C[C-]1C#CC(=O)NN1	642844231	OKKKWQZHJSPQIC-UHFFFAOYSA-N	123.091	-1.645	30	10	AAEE	
C[C@H](O)[C@H](C)NC(=O)[C]1C#CNN1	642854286	RZQJYNHCYBCOSY-WDSKDSINSA-N	182.203	-1.527	30	10	AAEE	
OCC#CCN=C1NCCCN1	718192930	HYBWWGABHPOEMK-UHFFFAOYSA-N	167.212	-1.079	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H](ON)C1CC1	718197511	GXZSWLWTKOENMW-YUMQZZPRSA-N	198.222	-1.234	30	10	AAEE	
O=C[C@H](O)CC1CS(=O)(=O)C1	722784646	WCGPAJZZYSQFAQ-ZCFIWIBFSA-N	178.209	-1.019	30	10	AAEE	
CC1=C=C([C@H](O)[C]2NC#CN2)N(C)N1	885206615	YZHJHXZAZKINQR-QMMMGPOBSA-N	191.214	-1.215	30	10	AAEE	
CC[C@@H](N)C(=O)C1=C=[N+](C)NN1	885299226	WWGKHQOQQUPZFV-RXMQYKEDSA-N	169.208	-1.489	30	10	AAEE	
C#C[C@H](NN)C1=C=C(OC)N(C)N1	885375830	QDNOXKLVNUQBFI-LURJTMIESA-N	180.211	-1.128	30	10	AAEE	
CNC(=O)C1=C=[N+](CC(=O)O)NN1	885449190	OZSGSIZYKWJEKW-UHFFFAOYSA-O	185.163	-2.594	30	10	AAEE	
CC(=O)NC[C@H](CO)NCC#N	1507169467	VRBLLVIWHYZSMM-SSDOTTSWSA-N	171.200	-1.403	30	10	AAEE	
C#CCOC(=O)O[C@@H](CN)C(N)=O	1881717798	XYTMMICYZBWMTM-YFKPBYRVSA-N	186.167	-1.415	30	10	AAEE	
C#CCOCC(=O)N(CCN)OC	1882745262	SLIHUQKTOWIAEH-UHFFFAOYSA-N	186.211	-1.015	30	10	AAEE	
C#CC#CCN=c1[nH]c(=N)[nH]n1C	1883132597	BDBLWLRCRLEBJL-UHFFFAOYSA-N	175.195	-1.302	30	10	AAEE	
CN(C)[C@H]1CNC[C@@H]1OCC#CCO	1884358118	FIXNRHQHBLJJQD-UWVGGRQHSA-N	198.266	-1.099	30	10	AAEE	
C#C[C@H](CO)Nc1cn[nH]c(=NN)c1	1887153743	UULWKSOAOUOACL-ZCFIWIBFSA-N	193.210	-1.410	30	10	AAEE	
N#CCC(=O)N1CC(O)(CO)C1	1923792680	HGOGDUBQDVQUDW-UHFFFAOYSA-N	170.168	-1.534	30	10	AAEE	
O=C(O)CN(O)C(=O)C1CNC1	1953585828	GUZGALWJBHUERE-UHFFFAOYSA-N	174.156	-1.492	30	10	AAEE	
C#CC(=O)N1C[C@@H]2C[C@H]1[C@H](O)[C@H]2O	1954514537	ZWPBEQPRANLCMO-XRRXOLGASA-N	181.191	-1.428	30	10	AAEE	
OCC#CCN=c1ncc(CO)c[nH]1	1955130127	ZCFLPRYAOPGPBB-UHFFFAOYSA-N	193.206	-1.202	30	10	AAEE	
C#CCC(=O)N1C[C@H]2C[C@H]1[C@H](O)[C@@H]2O	1955548469	ISNARVAUCCMCNV-KDDQHCCQSA-N	195.218	-1.038	30	10	AAEE	
C#C[C@@H](C)N(C)C(=O)[C@@H](N)CC(N)=O	1957002514	HPMFPTVUPABGHZ-RQJHMYQMSA-N	197.238	-1.331	30	10	AAEE	
C#CCOCC(=O)NCCNC(C)=O	1963673713	NWRXQVAKTURMQD-UHFFFAOYSA-N	198.222	-1.112	30	10	AAEE	
COCC#CC(=O)[C@@]1(O)CCNC1	2209261292	OYUBPXNMRWMCEX-SECBINFHSA-N	183.207	-1.070	30	10	AAEE	
C#CC(=O)N1C[C@@H]2CN[C@@H](CO)[C@H]2C1	2209707713	AOUYADSMQMYICT-CIUDSAMLSA-N	194.234	-1.342	30	10	AAEE	
C#C[C@@H](O)C1CN(C2CNC2)C1	2241581933	VVHNTEDNIDGMKL-SECBINFHSA-N	166.224	-1.116	30	10	AAEE	
CC[C@]1(NC(=NC)NN)CCNC1=O	2242169907	FAAUBDKXNYMPBR-QMMMGPOBSA-N	199.258	-1.306	30	10	AAEE	
O=C1CN(C[C@@H]2CO2)C(=O)N1	114061517	RJXOUJMYPFAIBK-SCSAIBSYSA-N	156.141	-1.063	30	10	AAEE	
CN(CCO)C(=O)C[N+](=O)[O-]	216683153	DJHLCGSVYRWYRL-UHFFFAOYSA-N	162.145	-1.286	30	10	AAEE	
N/C(=N\O)NC[C@H]1CN2CCN1CC2	306642657	UISFCJRAKCCUEU-ZETCQYMHSA-N	199.258	-1.720	30	10	AAEE	
N[C@H]1[C@H](S)[C@H](O)[C@@H](CO)O[C@H]1O	306814859	BACZRWFJSJTSAH-FDROIEKHSA-N	195.240	-2.318	30	10	AAEE	
C#CC(=O)N[C@@H](C)C(=O)NCCO	308300559	KIBWZBKACUDYST-LURJTMIESA-N	184.195	-1.767	30	10	AAEE	
C#CC(=O)NC[C@H]1CNC[C@H]1O	575469395	QFQPHEKDBNKXPK-RNFRBKRXSA-N	168.196	-1.684	30	10	AAEE	
C#CCN1C(=O)CN(C)CC1=O	606248388	YMBSARVYWHRWNF-UHFFFAOYSA-N	166.180	-1.080	30	10	AAEE	
CC#CC[C@@H](O)C1=C=[N+](C)NN1	642842650	VLHYMBCFPXORIJ-MRVPVSSYSA-N	166.204	-1.021	30	10	AAEE	
CN1C#CN[C-]1[C@H](O)CN1CCC1	642851327	TXQANDZERUMZDT-MRVPVSSYSA-N	180.231	-1.004	30	10	AAEE	
OCCCCN=C1NCC(O)CN1	692056261	PGRMSCNTWKTCHO-UHFFFAOYSA-N	187.243	-1.331	30	10	AAEE	
C#CCCCNC(C(N)=O)C(N)=O	695316805	MCNHGGIOPXJCIT-UHFFFAOYSA-N	183.211	-1.671	30	10	AAEE	
C[C@@H](C=O)N1C[C@H]2C(=O)NC(=O)[C@H]2C1	698636525	KNBNYXHVYFLYLE-LYFYHCNISA-N	196.206	-1.222	30	10	AAEE	
Cn1nc(O)n(CC#CC(=O)O)c1=O	717677795	SOEWTUBRTUABIO-UHFFFAOYSA-N	197.150	-1.625	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H]1CNC[C@H]1C	718197873	LSDMAXISRGKFGK-HRDYMLBCSA-N	196.250	-1.048	30	10	AAEE	
C=CCONS(=O)(=O)CCON	722279640	BRYHHJVGJBZAMV-UHFFFAOYSA-N	196.228	-1.086	30	10	AAEE	
CNC(=O)[C-]1C#CC(=O)NN1	885243435	AOYITMRETPHRKN-UHFFFAOYSA-N	152.133	-2.098	30	10	AAEE	
NCC1=C(N2CCNCC2)NC#CN1	885630193	BWCYTMSNFVHVIS-UHFFFAOYSA-N	193.254	-1.869	30	10	AAEE	
C[C@@H](C#N)NC(=O)Cn1cnc(N)n1	1296414031	WUXNGHWXDAIROA-YFKPBYRVSA-N	194.198	-1.111	30	10	AAEE	
C=C[C@H](N)c1n[nH]c(=N)n1N	1880290787	LWBMLDASWFUTOO-VKHMYHEASA-N	154.177	-1.410	30	10	AAEE	
C#CC#CCNC(=O)[C@H](O)[C@@H](C)N	1881807625	MEDRSUCVQHEIKL-HTQZYQBOSA-N	180.207	-1.553	30	10	AAEE	
CN(C(=O)C#CCN)[C@H]1C[C@H](O)C1	1882167857	IDPUIFFFWVPCLP-ZKCHVHJHSA-N	182.223	-1.070	30	10	AAEE	
C#CCONC(=O)C1(O)CC(N)C1	1882593935	GYLAIXSBJGARNJ-UHFFFAOYSA-N	184.195	-1.480	30	10	AAEE	
C#C[C@@H](CO)N[C@@H]1CC(=O)N(C)C1	1882877160	WQOBLRLPLMXOKP-JGVFFNPUSA-N	182.223	-1.199	30	10	AAEE	
C#C[C@H](C)NC(=O)C[C@H](N)C(=O)O	1883231128	YOWGAUUJMBVCMZ-WDSKDSINSA-N	184.195	-1.074	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@@]2(N)C[C@@H]2C)C1	1885167129	ZGMHUJZUIUNHAA-OIBJUYFYSA-N	194.234	-1.070	30	10	AAEE	
C=C[C@@H](N)C(=O)NC1CC(C(N)=O)C1	1886066510	KINGCYPAOWHXJN-KPGICGJXSA-N	197.238	-1.120	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H]1CCCNC1=O	1886068548	HBTQJDWXZADMTC-RQJHMYQMSA-N	197.238	-1.106	30	10	AAEE	
C#CCOCC(=O)NC1[C@@H]2CNC[C@@H]12	1887042806	DDIITYMNTKXIJA-HTQZYQBOSA-N	194.234	-1.030	30	10	AAEE	
C[C@H](N)C#CC(=O)N[C@@H]1COC(=O)C1	1889817385	UZTXHICVUSKVIR-BQBZGAKWSA-N	196.206	-1.231	30	10	AAEE	
C=C[C@]1(O)CCN([C@@H]2CNC[C@@H]2O)C1	1891926355	DMZQQTPBLVPASH-UTLUCORTSA-N	198.266	-1.058	30	10	AAEE	
CCN=C(NN)NC[C@@H]1CCNC1=O	1892876699	NLKHTTQPSKUSAH-LURJTMIESA-N	199.258	-1.449	30	10	AAEE	
C[C@@]1(CNCC#CCO)COCCN1	1900317921	AYYYMAXTVGAARC-SNVBAGLBSA-N	198.266	-1.050	30	10	AAEE	
O=CCN1C[C@]2(CO)C[C@@]2(CO)C1	1928563042	VYKIYNAHYIJBHO-IUCAKERBSA-N	185.223	-1.138	30	10	AAEE	
N#CCNC(=O)CN1C[C@H]2C[C@]2(N)C1	1931486988	VWBHBVGVRHSTSQ-APPZFPTMSA-N	194.238	-1.341	30	10	AAEE	
C#CC(=O)NC1CC(NC(N)=O)C1	1932452744	PVLJTFYFTHZGDQ-UHFFFAOYSA-N	181.195	-1.065	30	10	AAEE	
N#CCONC(=O)[C@H]1CCNO1	1932860796	LUPFYTSPOQUIJK-RXMQYKEDSA-N	171.156	-1.149	30	10	AAEE	
C#CCN[C@@H]1CN(CCOC)C[C@H]1O	1935148319	WEVHILKGRCBGON-NXEZZACHSA-N	198.266	-1.099	30	10	AAEE	
O=CCCN1CC(O)(CO)C1	1953326132	IUXVYZCVNGGDLT-UHFFFAOYSA-N	159.185	-1.386	30	10	AAEE	
O=C(O)CCN(O)C(=O)CNO	1953597702	NXUAOFLYFCFTCA-UHFFFAOYSA-N	178.144	-1.342	30	10	AAEE	
C#CC(=O)NCC1(C(N)=O)CNC1	1954425493	BOSOCKXJBUAHCU-UHFFFAOYSA-N	181.195	-2.189	30	10	AAEE	
C#CC(=O)N1C[C@@H]2C[C@H](O)[C@@H](O)[C@H]1C2	1957059603	DBPSLGDRDQITNO-ODHVRURNSA-N	195.218	-1.038	30	10	AAEE	
C#CC(CO)(CO)NCC(=O)O	2242289784	SXRREVFKNVKUGP-UHFFFAOYSA-N	173.168	-1.983	30	10	AAEE	
C=C[C@@H]1O[C@H](O)[C@H](O)[C@H]1O	38324799	GJPUCOLNMLLFPH-AZGQCCRYSA-N	146.142	-1.389	30	10	AAEE	
OC[C@H](O)C#C[C@@H](O)CO	79373860	CAPUIYPMKMKPHD-PHDIDXHHSA-N	146.142	-2.304	30	10	AAEE	
C[C@H](CO)N(C)C(=O)C(=O)NCC#N	124177140	IHJUAYGZQZELSN-ZCFIWIBFSA-N	199.210	-1.535	30	10	AAEE	
CN(C)NC/C(N)=N/O	148010713	LTAVIZVONYUUPT-UHFFFAOYSA-N	132.167	-1.201	30	10	AAEE	
COC(=O)C(=O)N1C(=O)C[C@H]1CC=O	198860536	RQJOIWUPNMIZFW-RXMQYKEDSA-N	199.162	-1.124	30	10	AAEE	
N[C@H]1C(=O)N(O)C[C@@H]1CO	211700141	WMRRUWZRBMCOMQ-QWWZWVQMSA-N	146.146	-1.846	30	10	AAEE	
CCC[C@@H](O)CN/C(N)=N/N	217990157	CKMGEQQPMQGKJD-RXMQYKEDSA-N	160.221	-1.075	30	10	AAEE	
C[C@]12BBBBBBBBB[C@]1(S)B2	227529481	IAAUZNTUWPBLOZ-STHAYSLISA-N	190.332	-5.582	30	10	AAEE	
COC[C@H](O)[C@H](O)[C@@H](O)C=O	238380910	YRBYILKWTPRHNL-HCWXCVPCSA-N	164.157	-2.086	30	10	AAEE	
OCC/N=C1/OCCN1CCO	238695644	IEZRURDEYSLIQT-BQYQJAHWSA-N	174.200	-1.341	30	10	AAEE	
N#C[C@@H]1CNCCN1[C@@H]1COC[C@@H]1O	306451265	LKQYVMRHTQXMFE-HLTSFMKQSA-N	197.238	-1.457	30	10	AAEE	
N=C(N)N/N=C/c1cnc(N)nc1	307558702	WJRBYFCKKLQPKI-KGVSQERTSA-N	179.187	-1.124	30	10	AAEE	
CC[C@H](NC(=O)C=NOC)C(N)=O	308416173	QXRBXOHENCDXRK-YFKPBYRVSA-N	187.199	-1.001	30	10	AAEE	
N=c1nc(C=NO)[nH]c(=N)[nH]1	383519976	WUEQPMRESKGQRG-UHFFFAOYSA-N	154.133	-1.495	30	10	AAEE	
C/N=C(/NC)NCCOCC(N)=O	386456215	OQCRSEQQDPZQFH-UHFFFAOYSA-N	188.231	-1.717	30	10	AAEE	
C#CC[C@@H](NC(=O)[C@@H](C)O)C(N)=O	388226645	KMRHFEBSNFQALE-PHDIDXHHSA-N	184.195	-1.639	30	10	AAEE	
C=C[C@H](CO)N[C@H]1COC[C@@H]1O	717445835	HLUMYKMXXAARKE-CSMHCCOUSA-N	173.212	-1.117	30	10	AAEE	
CN1CCO[C@H](CNCC#CCO)C1	717533068	SBBVJWMESFSSLW-SNVBAGLBSA-N	198.266	-1.098	30	10	AAEE	
C#C[C@H](CO)NC(=O)C1[C@H]2COC[C@H]12	718139202	LBNMMVXFDQBKRX-CSMHCCOUSA-N	195.218	-1.011	30	10	AAEE	
C#C[C@H](CO)NC(=O)C[C@H](O)CN	718209389	HRSAUDRNGGBAIS-RQJHMYQMSA-N	186.211	-2.194	30	10	AAEE	
C#CCNC(=O)[C@]12CNC[C@H]1COC2	846683555	JZCHMLTXMGRGPZ-WPRPVWTQSA-N	194.234	-1.028	30	10	AAEE	
O=C(C[C]1C#CNN1)NC1CC(O)C1	885213425	ZDECIMKOXYIYIE-UHFFFAOYSA-N	194.214	-1.383	30	10	AAEE	
C#CC1=S=C(C2=C=NC#CN2)NN1	885521180	ITKMHLPKGHSYDV-UHFFFAOYSA-N	188.215	-1.204	30	10	AAEE	
C#CCCNC(=O)[C-]1C#CC(=O)NN1	885571028	JWPHEIAXFNSWCP-UHFFFAOYSA-N	190.182	-1.704	30	10	AAEE	
CN1NNN/C1=C1/C#CC(F)=C=C1N	885611620	MUEZSEHARNHNRE-SOFGYWHQSA-N	193.185	-1.031	30	10	AAEE	
O=C1NCCC[C@@H]1NC[C-]1C#CON1	885753104	FQVGURCOSLIXHH-QMMMGPOBSA-N	194.214	-1.118	30	10	AAEE	
C#CC1(O)CN([C@@H]2CCNC2=O)C1	934445593	PUVZSKGZZCYCQL-SSDOTTSWSA-N	180.207	-1.445	30	10	AAEE	
C#CCNCC(=O)N[C@H]1[C@@H]2C[C@@H]1CN2	1122094908	RXXYVMOFMOFOSV-KHQFGBGNSA-N	193.250	-1.314	30	10	AAEE	
N#C[C@@H](CO)NC(=O)[C@H]1COC(=O)N1	1556607262	DZXOJQDAYMFSAB-CRCLSJGQSA-N	199.166	-1.905	30	10	AAEE	
C#CC(=O)[C@H](O)[C@H]1CNCCO1	1881507468	BWIPVZHAJVVUTG-SFYZADRCSA-N	169.180	-1.462	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@H](C)[C@@H](O)CO	1882535951	FPANCQGBJWYTTA-VQVTYTSYSA-N	188.227	-1.642	30	10	AAEE	
C#CC(=O)N[C@H](C(=O)O)C(C)(C)O	1882799074	DTQGFMBCFNBDEV-ZCFIWIBFSA-N	185.179	-1.040	30	10	AAEE	
C#CC1(O[C@H]2CN(C)C[C@@H]2O)CNC1	1884832511	GKNBULYUICHZAS-IUCAKERBSA-N	196.250	-1.347	30	10	AAEE	
N#CCNC(=O)[C@@H]1COC[C@@H]1C(=O)O	1887854296	CHEJKACSQCWRBV-RITPCOANSA-N	198.178	-1.027	30	10	AAEE	
C#CCOC1CN(C[C@H](N)C(=O)O)C1	1892410349	LYAFSEMAEVLHQL-QMMMGPOBSA-N	198.222	-1.268	30	10	AAEE	
C[C@@H]1NC[C@]1(NOCC#N)C(=O)O	1893179479	ZZVBMENKQWKUEP-CAHLUQPWSA-N	185.183	-1.154	30	10	AAEE	
Cn1cc(C(=O)[C@@H](O)C=O)nn1	1929141807	NYQZVORFNUHJCI-YFKPBYRVSA-N	169.140	-1.442	30	10	AAEE	
N#C[C@@]1(NCCO)CNCCOC1	1931895067	CTJVJLGYKMOUSZ-MRVPVSSYSA-N	185.227	-1.550	30	10	AAEE	
C#CCN(CCO)C(=O)CC(=O)O	1933484375	RVHVOCHOJAMSRG-UHFFFAOYSA-N	185.179	-1.085	30	10	AAEE	
C#CCNC(=O)CN1CC[C@H]1C(=O)O	1934606924	QLLIVDWRCKHSTN-ZETCQYMHSA-N	196.206	-1.105	30	10	AAEE	
CN1C[C@@H](O)[C@H](NOCC#N)C1	1935083571	YJKBCAAHPLEJGK-RNFRBKRXSA-N	171.200	-1.294	30	10	AAEE	
C=C(CN)CN1CC(C(N)=O)C1	1953635334	WLYQOFRUHYCKLK-UHFFFAOYSA-N	169.228	-1.082	30	10	AAEE	
CN(CC#CCO)[C@@H]1CCNC1=O	1954823476	HKUGIQVUGNFUAC-MRVPVSSYSA-N	182.223	-1.198	30	10	AAEE	
CN(C)CC#CCNC(CO)CO	2209372787	JXDVVRVSAAYWAW-UHFFFAOYSA-N	186.255	-1.506	30	10	AAEE	
C[C@@H](O)[C@H](O)[C@H](O)[C@H](N)C=O	33902936	NTBYIQWZAVDRHA-ARQDHWQXSA-N	163.173	-2.385	30	10	AAEE	in-vitro
O=C[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	36533525	LKAPTZKZHMOIRE-BGPJRJDNSA-N	162.141	-2.333	30	10	AAEE	
N#CCS(=O)(=O)NCC(N)=O	44509342	ICFWVRVUBVKDHZ-UHFFFAOYSA-N	177.185	-2.085	30	10	AAEE	
CNC(=O)CNS(=O)(=O)CC#N	44509676	MLXMIOWUFQMVRT-UHFFFAOYSA-N	191.212	-1.825	30	10	AAEE	
C[C@@H](CNCC(N)=O)/C(N)=N/O	70604544	YRELCELOLVBEAI-BYPYZUCNSA-N	174.204	-1.556	30	10	AAEE	
N/C(CCS(=O)(=O)CCO)=N\O	144796190	LOVPBIYFRQYOOP-UHFFFAOYSA-N	196.228	-1.470	30	10	AAEE	
NC(N)=N/C(N)=N/C1CCC(O)CC1	215548950	ZSGJEHNSRSOBCN-UHFFFAOYSA-N	199.258	-1.122	30	10	AAEE	
COCC[C@H](C)/N=C(\N)N=C(N)N	215860333	MLCRKHHZWDELIB-YFKPBYRVSA-N	187.247	-1.001	30	10	AAEE	
CC#CC(=O)NC[C@H](O)CO	232619529	NRSXVYXNIKXLRE-LURJTMIESA-N	157.169	-1.521	30	10	AAEE	
C=C[C@H](C)NC(CO)(CO)CO	235507273	SDFRLCPYOIUHIK-ZETCQYMHSA-N	175.228	-1.134	30	10	AAEE	
C=C([C@H](O)CO)[C@@H](O)CO	306294045	VUIFTVILCOSWNG-OLQVQODUSA-N	148.158	-1.751	30	10	AAEE	
C[C@H](C#N)N1C[C@H](O)C[C@H]1C(N)=O	306605793	QKPJPWNNQMFJQE-QYNIQEEDSA-N	183.211	-1.181	30	10	AAEE	
C=C1C(=O)OC[C@@H](O)[C@H]1O	306925874	NVQJWJWXPQJYDA-UHNVWZDZSA-N	144.126	-1.179	30	10	AAEE	
C=C1C(=O)N2C[C@H](O)C[C@H]2[C@H]1O	307215416	DUZKGMZNMOSZKA-VQVTYTSYSA-N	169.180	-1.121	30	10	AAEE	
NN=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	308203421	GBNXMEVVZBZIAC-OMMKOOBNSA-N	194.187	-3.633	30	10	AAEE	
N#CCS(=O)(=O)NCC#CCO	717463177	HRBBGIGFQXUPEI-UHFFFAOYSA-N	188.208	-1.575	30	10	AAEE	
C[C@@H]1CNC[C@@H]1C(=O)NCC#CCO	717559496	ABVGLDSFRRBBLS-BDAKNGLRSA-N	196.250	-1.046	30	10	AAEE	
NCC#CC(=O)N1CCO[C@@H](CO)C1	717563015	BHJOVPHFCPVLRP-MRVPVSSYSA-N	198.222	-1.832	30	10	AAEE	
C#C[C@@H](CO)NC[C@H](O)CC(=O)O	718165113	OACKLXIFHNTHEG-NKWVEPMBSA-N	187.195	-1.594	30	10	AAEE	
Cn1nnc([C@H](CC[C@H]2CO2)NN)n1	718572573	DQJCNXLPYYWEQJ-WDSKDSINSA-N	198.230	-1.107	30	10	AAEE	
N#CC[S@](=O)CC(=O)C(=O)O	725377533	RXBUDCKWHPNHDT-NSHDSACASA-N	175.165	-1.088	30	10	AAEE	
N=C=C1C#CNN=C1N[C@@H]1CCNC1	885541454	AVOJQBQGRRVJKQ-MRVPVSSYSA-N	189.222	-1.010	30	10	AAEE	
N=C=C1NC#CN1C1(C(=O)O)COC1	885610721	IVUWYBLFFSYWRY-UHFFFAOYSA-N	193.162	-1.247	30	10	AAEE	
NCC1=C(N2CCNCC2)NNC#C1	885630298	XWHAMUODLYIXLX-UHFFFAOYSA-N	193.254	-1.869	30	10	AAEE	
C[C@H]1CN(C(=O)[C-]2C#CON2)C[C@@H]1O	885802576	BIJZQAIYFBWVNO-XPUUQOCRSA-N	195.198	-1.147	30	10	AAEE	
CN(O)C(=O)[C@@H](CN)CO	1880063335	FTFQEZTZXCTVGQ-BYPYZUCNSA-N	148.162	-1.599	30	10	AAEE	
C#C[C@@H](C)NC(=O)[C@H](O)CN	1880162620	UTXORDXMIFWKHP-PHDIDXHHSA-N	156.185	-1.556	30	10	AAEE	
N[C@@H](CCF)C(=O)NCC#CCO	1881987678	WIWPVIXRVMYIHS-ZETCQYMHSA-N	188.202	-1.215	30	10	AAEE	
N[C@H](CCO)C(=O)NCC#CCO	1883267000	MBNQSRPYVCWENF-SSDOTTSWSA-N	186.211	-2.192	30	10	AAEE	
C=CC1(O)CN([C@H](CN)C(=O)O)C1	1883357560	UIPVUBLOUQEKRZ-ZCFIWIBFSA-N	186.211	-1.369	30	10	AAEE	
C#CC1CN(CC(CO)(CO)CO)C1	1885363040	DMISDQSWWCAWOD-UHFFFAOYSA-N	199.250	-1.485	30	10	AAEE	
N#C[C@H]1CCN(C(=O)[C@H](CN)CO)C1	1887252555	MAACAUXJDDTFTC-HTQZYQBOSA-N	197.238	-1.074	30	10	AAEE	
C[C@H](N)C#CC(=O)NCC#CCO	1889834565	BDKAXSIBXUDSJM-QMMMGPOBSA-N	180.207	-1.551	30	10	AAEE	
C#CC(=O)NC[C@@H]1CN[C@H]2CCN1C2	1891765499	AMJRYADSRDXPSZ-IUCAKERBSA-N	193.250	-1.218	30	10	AAEE	
C#CC(=O)[C@@H](O)C[C@@H]1CNCCO1	1892741429	KJOIIDLTWUOCOU-APPZFPTMSA-N	183.207	-1.072	30	10	AAEE	
CN[C@@H]1COC[C@H]1C(=O)NOCC#N	1930354785	KKWLEKKCQMDVHM-RNFRBKRXSA-N	199.210	-1.208	30	10	AAEE	
Cn1nncc1[C@H](O)C1(C#N)CNC1	1953038885	WIXDFWCVEFDNSD-ZETCQYMHSA-N	193.210	-1.038	30	10	AAEE	
C#CCN(OC)C(=O)[C@@H](N)CN(C)C	2241797611	OXFLGXYNVPSTRB-QMMMGPOBSA-N	199.254	-1.102	30	10	AAEE	
Cc1nn(CCS)c(=O)n1N	39647556	HLJVXEFPIZBOBI-UHFFFAOYSA-N	174.229	-1.003	30	10	AAEE	
N#CCS(=O)(=O)N1CC(O)C1	83920212	NLIQLBLSDUGNQO-UHFFFAOYSA-N	176.197	-1.484	30	10	AAEE	
O=CCCN1CC(=O)NC(=O)CC1=O	108344131	FXZIFHCXRIHQDA-UHFFFAOYSA-N	198.178	-1.550	30	10	AAEE	
N#CC(C#N)=c1ccc(=C(N)N)cc1	139678476	AJFJIWATQLNGRC-UHFFFAOYSA-N	184.202	-1.132	30	10	AAEE	
C[C@]1(C#N)C(=O)O[C@@H](CO)[C@H]1O	149200755	MDPCPNNVFAAMCN-HBPOCXIASA-N	171.152	-1.205	30	10	AAEE	
C#CCN(C)C(=O)[C@H](N)C(=O)OCC	160123995	OMLLISMLIULSLR-ZETCQYMHSA-N	198.222	-1.032	30	10	AAEE	
C#CCN(CC(=O)O)S(N)(=O)=O	167448406	SDUQNLXZKJDUFU-UHFFFAOYSA-N	192.196	-1.790	30	10	AAEE	
C#CC(=O)NC[C@@H]1CNCCO1	227784733	RPIDFTTXFAKNGV-ZETCQYMHSA-N	168.196	-1.276	30	10	AAEE	
C#CCNCC(=O)N1C[C@H](O)[C@@H](O)C1	236571942	HNOOENUWRBIJKR-YUMQZZPRSA-N	198.222	-2.227	30	10	AAEE	
N#CC(=O)NCN	259900515	BELVONQBCPUOLT-UHFFFAOYSA-N	99.093	-1.458	30	10	AAEE	
CC#CC(=O)NCC1(O)CNC1	300717632	UMQAHBJLWIIRIX-UHFFFAOYSA-N	168.196	-1.540	30	10	AAEE	
C#CC(=O)NCc1nnc(N)o1	306190069	PYLZUOHNAYOQHP-UHFFFAOYSA-N	166.140	-1.099	30	10	AAEE	
O[C@H]1[C@@H](CS)C[C@@H](O)[C@H](O)[C@H]1O	307640042	GIWVLRIILYPHLI-VEIUFWFVSA-N	194.252	-1.620	30	10	AAEE	
OCC/N=C\[C@H](O)[C@@H](O)[C@H](O)CO	379350830	VGKSPVVONQVWNU-FYGCVOPTSA-N	193.199	-2.876	30	10	AAEE	
C#C[C@H](O)[C@H]1COC[C@H]1N	575462809	BCIYJPMXRJKLGS-XVMARJQXSA-N	141.170	-1.046	30	10	AAEE	
C[C@@H](C(N)=O)N1CCN(C)C[C@@H]1C#N	606271060	BHPNQCHVSSIHHP-YUMQZZPRSA-N	196.254	-1.000	30	10	AAEE	
C#C[C@H](CO)N=c1nn[nH]n1C	642841648	DUBXSNAWDWLTBX-RXMQYKEDSA-N	167.172	-1.962	30	10	AAEE	
O=C1C[C@H](C(=O)NCC#CCO)CN1	655057274	DESUUDNUYJAWMS-ZETCQYMHSA-N	196.206	-1.766	30	10	AAEE	
C=C[C@H](CO)NC[C@@H](N)C(N)=O	717505628	SQOFJBDBXSAIMH-PHDIDXHHSA-N	173.216	-2.065	30	10	AAEE	
NCC#CC(=O)N1C[C@@H](O)[C@H](CO)C1	717555561	JQYQFZXVUFSZBD-JGVFFNPUSA-N	198.222	-2.240	30	10	AAEE	
C#CC[C@@H](CO)NC(=O)[C@H](C)ON	717792605	AGUUZYRVZQVZDR-BQBZGAKWSA-N	186.211	-1.234	30	10	AAEE	
C#C[C@H](CO)NCc1ncnn1C	718163839	JUGUUICKAQNVRZ-SSDOTTSWSA-N	180.211	-1.101	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H]1CC(=O)N1	854777757	JVZUCYXIZUDRLU-WDSKDSINSA-N	182.179	-2.015	30	10	AAEE	
CC(=O)C1=C=[N+](CC(N)=O)NN1	885297061	PVDGYNVFQXUPQN-UHFFFAOYSA-O	169.164	-2.350	30	10	AAEE	
C#C[C@H](NN)C1=C=C=C(OC)NN1	885359737	YGVFMCCVNYNSRK-LURJTMIESA-N	178.195	-1.315	30	10	AAEE	
C[C@H](O)C(=O)NC[C-]1NC#CN1C	885428140	GQJDVBRXXNLETK-LURJTMIESA-N	182.203	-1.574	30	10	AAEE	
CCN(C)C(=O)C[N+]1=C=C(N)NN1	885429608	SFMMTFGBILGVDF-UHFFFAOYSA-N	184.223	-2.030	30	10	AAEE	
C[C@@H](O)C(=O)N(C)C[C-]1C#CON1	885448705	BIVPBKYHLUEUCN-ZCFIWIBFSA-N	183.187	-1.147	30	10	AAEE	
N=C=C1C#C/C(=N/[C@@H]2CNOC2)NN1	885573066	XWDFBXAMTSSPCR-SSDOTTSWSA-N	191.194	-1.468	30	10	AAEE	
C#CCNC(=O)C1(O)COC1	1135315505	GLEMCSHASQURBA-UHFFFAOYSA-N	155.153	-1.503	30	10	AAEE	
C#CCN1CCN(C[C@H](O)CO)CC1	1252061505	KVBFQZLFMVQURV-JTQLQIEISA-N	198.266	-1.410	30	10	AAEE	
C#CC(=O)NCCN1CC[C@@H](O)C1	1334364130	FMNCRWUEXGCABW-MRVPVSSYSA-N	182.223	-1.198	30	10	AAEE	
CN(CC#N)C(=O)Cn1ncnn1	1346386831	AZQYCCDUCZGHPB-UHFFFAOYSA-N	180.171	-1.345	30	10	AAEE	
C#CCN[C@H](C)CN(C)C(=O)C(N)=O	1734341989	UGQQWJVIFVHMDZ-SSDOTTSWSA-N	197.238	-1.459	30	10	AAEE	
C=C[C@H](N)C(=O)NCC(N)=O	1880296639	HGIMTMYUSXKSJE-BYPYZUCNSA-N	157.173	-1.899	30	10	AAEE	
CN=C(NN)NC[C@@H]1CCO1	1880347450	STQHFBZOBYUFRY-YFKPBYRVSA-N	158.205	-1.186	30	10	AAEE	
C#C[C@H](N)COCCOCCO	1880674700	QAXGUKFHASBQPE-QMMMGPOBSA-N	173.212	-1.028	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@H]1C[C@H]1CO	1880959408	XVAWSPFRIHVGAU-ACZMJKKPSA-N	170.212	-1.003	30	10	AAEE	
C=C[C@@H](O)CN1CC[C@](O)(CO)C1	1883325800	OGVOFYYOULGEJF-RKDXNWHRSA-N	187.239	-1.038	30	10	AAEE	
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CC#CCN1CC(NC)(C(N)=O)C1	1954870442	HOBRAVVTVMPKFQ-UHFFFAOYSA-N	181.239	-1.231	30	10	AAEE	
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CN/C(N)=N\[C@H](C)OCCO	141826501	OATGODROOXOCGI-YFKPBYRVSA-N	161.205	-1.125	30	10	AAEE	
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C#CCN1CCN(C(=O)CNO)CC1	1956031938	NIMKQZHTCISDAZ-UHFFFAOYSA-N	197.238	-1.257	30	10	AAEE	
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CN1C(=O)[C@@H](C#N)C(=O)C=C1NN	104535851	JHKZXGAGOALTQA-BYPYZUCNSA-N	180.167	-1.528	30	10	AAEE	
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CN1CCC(=NNCC(N)=O)C1=O	308448012	CALFKUMBTZUMQY-UHFFFAOYSA-N	184.199	-1.721	30	10	AAEE	
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CS(=O)(=O)CCOC[C@@H](N)C#N	1881140106	OAWPULWZESONMT-LURJTMIESA-N	192.240	-1.102	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@@H](CC)C(N)=O	1882540876	OMFLFHXJBYWMOH-WDSKDSINSA-N	185.227	-1.120	30	10	AAEE	
C=C[C@H](O)CN1C[C@H](O)C[C@H]1CO	1883332754	LWUYLQWCVZKFRY-XHNCKOQMSA-N	187.239	-1.039	30	10	AAEE	
CC#CCCCNC(C(N)=O)C(N)=O	1890987110	HWHPRUSODYJMQI-UHFFFAOYSA-N	197.238	-1.281	30	10	AAEE	
O=C(NO)[C@@]1(CCO)CCCN1	1923817847	HQEFEIZZLJBQMY-ZETCQYMHSA-N	174.200	-1.004	30	10	AAEE	
C#CCC(=O)[C@@](O)(CN)COC	1929242082	GIHQXYMTRHRGHP-MRVPVSSYSA-N	171.196	-1.085	30	10	AAEE	
N#CCN(CC#N)[C@H]1CNC[C@@H]1O	1930182291	ZMPFAFQXEUDYKH-YUMQZZPRSA-N	180.211	-1.332	30	10	AAEE	
CC#CC(=O)[C@@]1(O)CNCCOC1	1931897946	SNHNQOBTNZHACI-SECBINFHSA-N	183.207	-1.070	30	10	AAEE	
O=C[C@H](O)[C@]1(C(=O)O)CNCCO1	1954815413	VGBWLTSWEYBBNI-FSPLSTOPSA-N	189.167	-2.011	30	10	AAEE	
CN=C(NC)N1C[C@H]2C[C@H]1[C@@H](O)[C@H]2O	1955540990	MSFYBCODKKZJEF-VGRMVHKJSA-N	199.254	-1.383	30	10	AAEE	
CC#CC(=O)N[C@@H]1C[C@H](O)[C@H](O)[C@H]1O	1956270356	YSXRLTFMODVECV-OVLTXKMTSA-N	199.206	-2.019	30	10	AAEE	
N#CCNC(=O)C(=O)NCC#CCO	1957284998	BHJLLRAZGVVVAP-UHFFFAOYSA-N	195.178	-2.262	30	10	AAEE	
O=C1CCNC(=O)N1CC#CCO	1963973126	PQOKDBXNYJKNOJ-UHFFFAOYSA-N	182.179	-1.076	30	10	AAEE	
C=C1C[C@H]1C(=O)N1CC(O)(C(N)=O)C1	1965280018	LTKIJNZOGLZEHL-ZCFIWIBFSA-N	196.206	-1.379	30	10	AAEE	
C=C(F)CN=c1nnc(=N)[nH][nH]1	2209010907	BZSHXDFDQDPENA-UHFFFAOYSA-N	170.151	-1.004	30	10	AAEE	
OC[C@H](O)[C@H]1CCN1C[C@@H]1CO1	2241810528	FFIUUZNFMHZBHQ-PRJMDXOYSA-N	173.212	-1.187	30	10	AAEE	
C=C[C@H](CO)N=c1[nH]nc(CO)o1	2242447177	RYPSBKVPCMQPIQ-RXMQYKEDSA-N	185.183	-1.057	30	10	AAEE	
OC[C@H]1O[C@@H](/C=N\O)[C@@H](O)[C@@H]1O	22049161	LOWIEQVCSWOMAE-WPSDZHAISA-N	177.156	-2.072	30	10	AAEE	in-vitro
C#CCN1CCN(C(=O)CNC)CC1	37822798	CRUDFXMLVFXZAY-UHFFFAOYSA-N	195.266	-1.017	30	10	AAEE	
C[C@@H]1COCCN1/C(N)=N/N	39081112	QMSSNWYOFVIWIB-RXMQYKEDSA-N	158.205	-1.105	30	10	AAEE	
N#C[C@H]1CN(C[C@H](O)CN)CCO1	86655378	YOFJQLWKIZVNGH-SFYZADRCSA-N	185.227	-1.470	30	10	AAEE	
C=CCNCC(=O)Nc1nnn(C)n1	127187053	GMIIZEDRVZSBFI-UHFFFAOYSA-N	196.214	-1.076	30	10	AAEE	
O=C[C@](O)(Cl)[C@@H](O)[C@@H](O)CO	165495181	NSODYQVYACVLRV-VAYJURFESA-N	184.575	-2.173	30	10	AAEE	
C[C@@H](CCCO)/N=C(\N)N=C(N)N	216065601	NVAXLIDQWRWVSK-YFKPBYRVSA-N	187.247	-1.265	30	10	AAEE	
CCN(C)C(=O)[C@H](C)N/C(N)=N/N	231865011	XAIVALQJHMCRTO-YFKPBYRVSA-N	187.247	-1.369	30	10	AAEE	
CN1C(=O)C(=NC(N)=O)N(C)C1=O	307995627	XAQKSHJDDNXNPD-UHFFFAOYSA-N	184.155	-1.013	30	10	AAEE	
C#CCN(C)CCNC[C@@H](N)C(=O)O	382194080	ICBAKRUXROMYQM-MRVPVSSYSA-N	199.254	-1.447	30	10	AAEE	
C#CC[C@@H](NC(=O)[C@@H]1CCN1)C(=O)O	384748644	MBNGHGKSDSTJHX-NKWVEPMBSA-N	196.206	-1.059	30	10	AAEE	
C=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C(N)=O	388427732	HJTHGZDGBUEUMU-OMMKOOBNSA-N	191.183	-2.899	30	10	AAEE	
C#C[C@]1(O)CCCN(C(=O)CN)C1	575544556	WUDYAIRRPQDSPG-VIFPVBQESA-N	182.223	-1.068	30	10	AAEE	
O=C(O)CNC(=O)[C-]1C#CSN1	642865514	GVCARSHTRAJMLU-UHFFFAOYSA-N	185.184	-1.069	30	10	AAEE	
C[C@@H](C=O)N(C)CC(=O)NC(N)=O	714497241	QXFCGJHWRKFBBG-YFKPBYRVSA-N	187.199	-1.300	30	10	AAEE	
CN(C)C(=O)CNC(=O)C#CCN	717444638	ZPRTXUULRKDRJZ-UHFFFAOYSA-N	183.211	-1.847	30	10	AAEE	
CN(C)CC#CCN[C@@H]1COC[C@H]1O	717599486	PINKIMCLFONOGI-NXEZZACHSA-N	198.266	-1.099	30	10	AAEE	
C/N=C(/NN)N[C@]12COC[C@@H]1C2	717998557	ICIYPEFSGQMHLZ-CAHLUQPWSA-N	170.216	-1.186	30	10	AAEE	
C#C[C@H](CO)NC[C@@H](N)C(=O)O	718165678	QXFLAVKZXUSHEA-PHDIDXHHSA-N	172.184	-2.018	30	10	AAEE	
C[C@@H](N[C@@H]1CNC(=O)C1)[C]1C#CNN1	885211270	YZNIJXZHRPTZEI-RQJHMYQMSA-N	193.230	-1.546	30	10	AAEE	
CN1C#CN[C-]1N1CC[C@@H](O)C1	885288695	PIAICAZJMFMINZ-SSDOTTSWSA-N	166.204	-1.047	30	10	AAEE	
NC(=O)[C-]1C#CN(CC(=O)O)N1	885305033	NKHQBQVAZIUSNS-UHFFFAOYSA-N	168.132	-2.131	30	10	AAEE	
C[C@H](CC(N)=O)C(=O)N[C@H](C#N)CO	1157963373	MUQRYORJXYJCFI-PHDIDXHHSA-N	199.210	-1.501	30	10	AAEE	
Cn1nncc1C(=O)N[C@H](C#N)CO	1636605349	QZKAPVYCGUSLFF-RXMQYKEDSA-N	195.182	-1.571	30	10	AAEE	
OCC(O)(CO)C[C@@H]1CO1	1880109690	FNDUYWXFTOSDNZ-RXMQYKEDSA-N	148.158	-1.509	30	10	AAEE	
C=C[C@@H](N)C(=O)NCC#CCO	1880957653	YLRASZZXUGCHKZ-SSDOTTSWSA-N	168.196	-1.388	30	10	AAEE	
C[C@H](C#N)C(=O)N[C@H]1CNC[C@H]1O	1882480579	HIDCXIJLBJCABN-DSYKOEDSSA-N	183.211	-1.405	30	10	AAEE	
C=C[C@H](N)C(=O)NCc1ncnn1C	1886054579	GOIPCAREPFYNJC-LURJTMIESA-N	195.226	-1.055	30	10	AAEE	
C[C@@H](N)C#CC(=O)N1C[C@](C)(O)CO1	1889815944	DTHATSGVLBSKQG-APPZFPTMSA-N	198.222	-1.138	30	10	AAEE	
C#CCC(=O)[C@@H](O)[C@@H](CN)OC	1893593538	GJRNLAGAYONGMP-HTQZYQBOSA-N	171.196	-1.087	30	10	AAEE	
C=C[C@@H](O)C(=O)NC[C@@H](O)CF	1923784388	XYACPQSNOKZNPZ-NTSWFWBYSA-N	177.175	-1.020	30	10	AAEE	
CNC(=O)NCCC(=O)NO	1923857875	YTTKIDXEQNNZJA-UHFFFAOYSA-N	161.161	-1.189	30	10	AAEE	
Cc1nc(C#C[C@H](N)CO)n[nH]1	1923939078	YBEPUBYERKOBNT-LURJTMIESA-N	166.184	-1.216	30	10	AAEE	
C#C[C@H](N)[C@@]1(O)CCS(=O)(=O)C1	1929308456	ZSTVLNPUINAOQT-NKWVEPMBSA-N	189.236	-1.504	30	10	AAEE	
C#CC(=O)[C@@]1(O)CCOC[C@H]1N	1929536333	WLWXLBOQSYLMJV-HTRCEHHLSA-N	169.180	-1.333	30	10	AAEE	
N#CC1([C@H](O)CN)CS(=O)(=O)C1	1931194513	QIKLUDQFDBHRCB-RXMQYKEDSA-N	190.224	-1.756	30	10	AAEE	
C#C[C@@H](CO)N1C[C@@](C)(CN)C1=O	1931730620	XMYLVFNOJCZPOR-IONNQARKSA-N	182.223	-1.212	30	10	AAEE	
N#CCC(=O)N(CCN)CCN	1953755390	YXXVBOCSGFZJET-UHFFFAOYSA-N	170.216	-1.354	30	10	AAEE	
CN(CC#CCO)C[C@@H]1COCCN1	1955523376	WROHRSLUQSLFOR-SNVBAGLBSA-N	198.266	-1.098	30	10	AAEE	
C#C[C@H]1CCN1C(=O)CN1CC(N)C1	1956724357	ODFZWMBXTDGXRK-VIFPVBQESA-N	193.250	-1.137	30	10	AAEE	
C#CC[C@H](O)CN=c1nnc(=N)[nH][nH]1	2209556803	YIYDJELNKJYVTM-YFKPBYRVSA-N	194.198	-2.103	30	10	AAEE	
C#CCONC(=O)[C@@H]1CC[C@H](O)CN1	2241251631	KPZRQVMFGBIFLW-YUMQZZPRSA-N	198.222	-1.220	30	10	AAEE	
C#CCCOC[C@]1(O)CNC[C@@H]1O	2241628571	SDFXPCLKXFMZJA-DTWKUNHWSA-N	185.223	-1.279	30	10	AAEE	
N#CCNC(=O)[C@@H]1C[C@H](O)CN1	40860017	SKCSIESYESMUIP-WDSKDSINSA-N	169.184	-1.651	30	10	AAEE	
CC[C@@H](NCCC(N)=O)/C(N)=N/O	70605606	BRNXESUNPWFXMQ-RXMQYKEDSA-N	188.231	-1.024	30	10	AAEE	
C#CC(=O)N[C@@H](CN)CO	82631606	UZWPVWNZQFHNTN-YFKPBYRVSA-N	142.158	-1.945	30	10	AAEE	
C#CCN[C@H](CO)C(=O)OC	128053350	KXOKRVFZVAJNLU-ZCFIWIBFSA-N	157.169	-1.257	30	10	AAEE	
CC#CCNc1n[nH]c(=O)[nH]c1=O	162502146	UTAVUVMDAMAMCH-UHFFFAOYSA-N	180.167	-1.107	30	10	AAEE	
N#C[C@@H]1[C@H](O)[C@H](O)O[C@@H](CO)[C@@H]1O	208919069	MRLNTIMLSCZGAT-NEVCITSRSA-N	189.167	-2.443	30	10	AAEE	
C#CC[C@@H](N)C(=O)N(CC)CC(N)=O	231817916	YYEQLZKIHCRVRZ-SSDOTTSWSA-N	197.238	-1.329	30	10	AAEE	
CC(=O)N[C@H](C=O)[C@@H](O)[C@@H](O)CO	238136971	GUCKZVCYFJZLCB-DSYKOEDSSA-N	191.183	-2.596	30	10	AAEE	
N[C@H](CO)C(=O)NCCS	238687204	DBRLHBHWHQNYLE-SCSAIBSYSA-N	164.230	-1.648	30	10	AAEE	
CO/N=C/C(=O)N[C@H]1COC[C@@H]1O	306612830	JIUXFYFAHDZIPS-FKYYLFQESA-N	188.183	-1.506	30	10	AAEE	
COC(=O)c1nonc1N=C(N)N	307671723	UVDYUIBPVJSJSC-UHFFFAOYSA-N	185.143	-1.239	30	10	AAEE	
N#CCCOCCNCC(N)=O	385868811	ULQLODNRNBLZEV-UHFFFAOYSA-N	171.200	-1.008	30	10	AAEE	
COCC#CCNC(C)(CO)CO	388785652	KONUZWWUGLOIJG-UHFFFAOYSA-N	187.239	-1.031	30	10	AAEE	
OCCN[C@@H]1CCN2C#CN[C-]12	642824048	HPJAXSPHTDWJNG-SSDOTTSWSA-N	166.204	-1.346	30	10	AAEE	
C=C[C@@H](CO)NC(=O)[C@@H](C)ON	717576788	PZLMJDPVOCOLLL-RITPCOANSA-N	174.200	-1.072	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H]1CCNC1	718141045	FIFQAGKWFDDBIU-HTQZYQBOSA-N	182.223	-1.294	30	10	AAEE	
C#C[C@@H](CO)NCC(C)(CO)CO	718171658	CQMWZBHGUXTSLT-QMMMGPOBSA-N	187.239	-1.439	30	10	AAEE	
O=C(O)[C-]1NO/C(=C2/C#CC#CN2)N1	885570574	JRWTXZZUUFVRBR-ALCCZGGFSA-N	190.138	-1.579	30	10	AAEE	
C[C@@H](/N=C1/C#CC(=C=N)NN1)C(N)=O	885573097	CPKIIFFLJRTXJN-RXMQYKEDSA-N	191.194	-1.498	30	10	AAEE	
CN1N=C(C(=O)C2=C=C=NN2C)NN1	885590688	NRERXWPAFPTPBM-UHFFFAOYSA-N	192.182	-1.607	30	10	AAEE	
CN1NC#C[C-]1C(=O)[C@]1(N)CCOC1	885754231	PCGWPHUZNMHWFS-VIFPVBQESA-N	194.214	-1.384	30	10	AAEE	
CN1C#C[C-](CN[C@@H]2CCOC2=O)N1	885754234	PJLRKRJUEGTSFR-MRVPVSSYSA-N	194.214	-1.166	30	10	AAEE	
O=C(CN1C#CNN1)N[C@@H]1CCNC1	885767966	ZHZOPDJZOMEJTO-SSDOTTSWSA-N	195.226	-2.292	30	10	AAEE	
NCC#CCOCCC(N)=O	1880175590	KULMDBHRXMYXFR-UHFFFAOYSA-N	156.185	-1.160	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@H](O)CC)C1	1888655193	WVIVLCQPYHBJNZ-SSDOTTSWSA-N	183.207	-1.036	30	10	AAEE	
C#CCN(CCO)C1=NC[C@@H](O)CN1	1921799721	WJARKFPBIJXYBR-UHFFFAOYSA-N	197.238	-1.766	30	10	AAEE	
C#CCOC1CN(C[C@H](N)C(N)=O)C1	1929066339	LBFYBSJRMGWDSM-QMMMGPOBSA-N	197.238	-1.867	30	10	AAEE	
O=C[C@@H](O)C(=O)[C@H]1C=CCN1	1929143930	ANMBIXUWKSKKLG-PHDIDXHHSA-N	155.153	-1.357	30	10	AAEE	
C[C@@H](C#N)CN(C)C(=O)[C@@H](N)CO	1931759312	RVEJGWZMVBTKNI-BQBZGAKWSA-N	185.227	-1.076	30	10	AAEE	
C[C@H](N)CS(=O)(=O)NOCC#N	1932519504	VDKDVXYETCRDJA-YFKPBYRVSA-N	193.228	-1.292	30	10	AAEE	
O=C(NO)C1CS(=O)(=O)C1	1933078053	IBWRZNWQLUUDSM-UHFFFAOYSA-N	165.170	-1.464	30	10	AAEE	
C[C@]1(CO)C[C@@H](O)CN1CC#CCO	1934386906	GZYJNGWXTVAUCT-NXEZZACHSA-N	199.250	-1.200	30	10	AAEE	
O=C(O)C(=O)C=CCn1cnnn1	1951496550	CCESMRMUYUBPTC-UHFFFAOYSA-N	182.139	-1.117	30	10	AAEE	
CN1CCNC[C@@H]1CNC(=O)CC#N	1957285740	QAYVGKCQUVZVDG-MRVPVSSYSA-N	196.254	-1.080	30	10	AAEE	
C=C1COC[C@H]1N=c1nnc(=N)[nH][nH]1	2209559836	IFPGJQFDMZQODF-RXMQYKEDSA-N	194.198	-1.532	30	10	AAEE	
N#CCNC(=O)[C@@H]1CC[C@@H](O)CN1	2241252714	VANHYPKNERKDKY-RQJHMYQMSA-N	183.211	-1.261	30	10	AAEE	
N#CCC(=O)NC1CNCCNC1	2242033860	WRKWAQZPFYXWSJ-UHFFFAOYSA-N	182.227	-1.422	30	10	AAEE	
CC(=O)/C(N)=N\N	4203887	VELDONBRTKBCTF-UHFFFAOYSA-N	101.109	-1.194	30	10	AAEE	
NN=C(CO)CO	4974674	PSIXHVPNLPMCML-UHFFFAOYSA-N	104.109	-1.714	30	10	AAEE	
C#C[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)[C@H]1O	34827858	URCWAACYNOXNHE-JAJWTYFOSA-N	170.164	-1.287	30	10	AAEE	
C[C@H](NC(N)=O)/C(N)=N\O	40375091	PXYIYMZTWZBYRQ-REOHCLBHSA-N	146.150	-1.210	30	10	AAEE	
C[C@@H](NS(=O)(=O)CC#N)C(=O)O	83914118	YUXGQBVPDVRUOL-SCSAIBSYSA-N	192.196	-1.098	30	10	AAEE	
C#CC(=O)N1CCN(C2CNC2)CC1	85279553	GUWOIHXYTSIFBD-UHFFFAOYSA-N	193.250	-1.264	30	10	AAEE	
NC(N)=N/C(N)=N/C[C@@H]1CCOC1	216080199	FVQKEDBVHUKESS-YFKPBYRVSA-N	185.231	-1.389	30	10	AAEE	
C=CCS(=O)(=O)C[C@H](N)C(=O)O	219663606	YSBGSQCQKNFHLE-YFKPBYRVSA-N	193.224	-1.001	30	10	AAEE	
CN/N=C/[C@H](O)[C@H](O)[C@H](O)CO	224322489	LERYQICKDGGCOU-NQXKFPFMSA-N	178.188	-2.733	30	10	AAEE	
CNC1=NC(N)=NC(=O)/C1=N/O	306198320	WMTAIJRWXMHBOV-WTDSWWLTSA-N	169.144	-1.711	30	10	AAEE	
Cc1nc(CN/C(N)=N/N)n[nH]1	307350727	ZGDIKTQLZNPWQH-UHFFFAOYSA-N	169.192	-1.609	30	10	AAEE	
C[C@H](S)[C@H](O)[C@@H](O)[C@H](O)C=O	307738984	JJMYAPICIXGTJF-FSIIMWSLSA-N	180.225	-1.414	30	10	AAEE	
COC[C@@H](C#N)NC(=O)CC(N)=O	308260356	MCLGSCLANKKSRY-RXMQYKEDSA-N	185.183	-1.483	30	10	AAEE	
C[C@H](CN)[C@H](O)[C-]1C#CN(C)N1	642818889	OMZJFBMAMOELSS-SVRRBLITSA-N	168.220	-1.115	30	10	AAEE	
N#CCCNC(=O)Cn1nncc1N	713466382	KSPZACNHRNKVFI-UHFFFAOYSA-N	194.198	-1.110	30	10	AAEE	
N#Cc1nnn([C@H]2CCNC2=O)c1N	713494701	CWPOCWNUXJMOBW-YFKPBYRVSA-N	192.182	-1.207	30	10	AAEE	
C[C@@H](C=O)N(C)C[C@H](O)CO	714458164	MASTYENBRBVTNN-BQBZGAKWSA-N	161.201	-1.141	30	10	AAEE	
C=C[C@H](CO)NC(=O)[C@@H](N)COC	717568531	QVPDKGVRSJBWED-RQJHMYQMSA-N	188.227	-1.377	30	10	AAEE	
C=C[C@@H](CO)NC(=O)[C@H](C)ON	717576789	PZLMJDPVOCOLLL-WDSKDSINSA-N	174.200	-1.072	30	10	AAEE	
C#CC[C@H](CO)NC(=O)[C@H]1CCN1	717785430	DRXRBEJEAFQJKY-HTQZYQBOSA-N	182.223	-1.151	30	10	AAEE	
C[C@@H](NC1CNC1)[C]1NC#CN1	885194899	NWMZYZXJXYDQCN-ZCFIWIBFSA-N	165.220	-1.463	30	10	AAEE	
NCC1=C(OC2COC2)NC#CN1	885389309	STOZJNZIACNTCU-UHFFFAOYSA-N	181.195	-1.359	30	10	AAEE	
C=C1CON(C(=O)[C@H](O)CN)C1	1880597843	NDWKFEBUCJXXMA-ZCFIWIBFSA-N	172.184	-1.364	30	10	AAEE	
Cn1[nH]nnc1=NCC#CCN	1880675944	OWUZMVGHZYQVPM-UHFFFAOYSA-N	166.188	-1.994	30	10	AAEE	
C#CCN(CCF)C(=O)[C@H](O)CN	1881775637	PLODWFDBQICUHA-SSDOTTSWSA-N	188.202	-1.263	30	10	AAEE	
C#CC1(O)CN(C(=O)/C=C/CN)C1	1881848008	VKRSNQWXRFQMBY-ONEGZZNKSA-N	180.207	-1.292	30	10	AAEE	
C#CC(=O)[C@H](O)c1nnnn1CC	1883448155	SMYVOLCTJXOKGB-LURJTMIESA-N	180.167	-1.071	30	10	AAEE	
O=C[C@H](OCCO)[C@H]1COCCO1	1883673741	WBAQLTZHKNTYIU-JGVFFNPUSA-N	190.195	-1.022	30	10	AAEE	
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C[C@@H]1O[C@H](O)[C@H](O)[C@H]2O[C@@H]12	1615167125	KSRXCXSWUNSNIP-ZSNZIGRDSA-N	146.142	-1.148	30	10	AAEE	
C#CCNC(=O)CN1NC(=O)C[C@H]1C	1618394270	BEYHNJWOMLKUCO-SSDOTTSWSA-N	195.222	-1.139	30	10	AAEE	
C=C[C@@H](N)C(=O)NOCCO	1880351199	WFUCSKZUGLSRQZ-RXMQYKEDSA-N	160.173	-1.460	30	10	AAEE	
C#CC(=O)[C@@H](O)[C@H]1CNCCO1	1881507466	BWIPVZHAJVVUTG-HTQZYQBOSA-N	169.180	-1.462	30	10	AAEE	
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C=CC1(O)CN([C@@H]2CN(C)C[C@@H]2O)C1	1891927677	WPTNATDTESHSDD-BDAKNGLRSA-N	198.266	-1.106	30	10	AAEE	
C#CCOCCNCc1nnn(C)n1	1930877245	SJDAVTGCPHOVNA-UHFFFAOYSA-N	195.226	-1.051	30	10	AAEE	
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C#C[C@@]1(O)CCN(C[C@H](N)CCN)C1	1955338229	IYZSUXVBEBBHSA-NXEZZACHSA-N	197.282	-1.268	30	10	AAEE	
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CCNC(=O)[C@H](C)NC/C(N)=N/O	70608911	JHMBCULQDQJWGA-YFKPBYRVSA-N	188.231	-1.153	30	10	AAEE	
C#CCNCC(=O)NC1CC(O)C1	86157581	QAYLDLXNWMOMAH-UHFFFAOYSA-N	182.223	-1.151	30	10	AAEE	
CCN(C)C(=O)[C@@H](C)N/C(N)=N/N	231865008	XAIVALQJHMCRTO-RXMQYKEDSA-N	187.247	-1.369	30	10	AAEE	
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CC(C=O)=NN(C(=N)N)C(=N)N	393316351	QQWXZMMUJHOVJM-UHFFFAOYSA-N	170.176	-1.350	30	10	AAEE	
N#C[C@H]1NCNN1	585664759	SOGTUQSJHUXHBR-VKHMYHEASA-N	98.109	-1.509	30	10	AAEE	
COCC#CCN[C@H](C)[C@H](O)CO	695786239	GEVPKRFJYGYXNK-RKDXNWHRSA-N	187.239	-1.033	30	10	AAEE	
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C=C[C@H](CO)NC(=N)NC(=N)N	718194553	YRSLWFRQNDYIGI-SCSAIBSYSA-N	171.204	-1.459	30	10	AAEE	
C#CCN=c1nc[nH]c2c1=NCN=2	725593684	JHUPNAVWGYMZDN-UHFFFAOYSA-N	173.179	-1.846	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@]1(O)CCOC1	854777360	AYRGVQZREDMUQW-APPZFPTMSA-N	199.206	-1.752	30	10	AAEE	
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O=CCS[C@H]1NN[C@@H]2NCNN21	953106269	ISTGUSXGKWCWBA-WHFBIAKZSA-N	189.244	-2.039	30	10	AAEE	
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CN(O)C(=O)[C@@H](O)CN	1879949415	IAQWNSCLHUWKRJ-VKHMYHEASA-N	134.135	-1.846	30	10	AAEE	
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C=CCC1(NS(N)(=O)=O)CNC1	1922254743	OEKCZVWWOIVXLB-UHFFFAOYSA-N	191.256	-1.302	30	10	AAEE	
Cc1nc(=NCC#CCO)n(C)[nH]1	1930289548	MCSBYEXBFFHAAB-UHFFFAOYSA-N	180.211	-1.047	30	10	AAEE	
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C#CCOCCN[C@@H]1COC[C@@H]1O	1930872237	CHJNLJCJLNUYNX-BDAKNGLRSA-N	185.223	-1.015	30	10	AAEE	
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CC#CCN[C@H](C)CNC(=O)C(N)=O	1266967769	PNOIDLUEPWYDHK-SSDOTTSWSA-N	197.238	-1.411	30	10	AAEE	
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C[N+]1=C=C(C(=O)[C@@H]2C=C[C@H](N)C2)NN1	885593815	SQMZXEPHIGQEBL-RQJHMYQMSA-N	193.230	-1.322	30	10	AAEE	
C#CCN1CC[C@H]1CNC(=O)C(N)=O	1499051815	XQEMQEQWRRFBKK-ZETCQYMHSA-N	195.222	-1.705	30	10	AAEE	
C#CCNCCO[C@H]1COC[C@H]1O	1881939403	ZHZLLWAKIVKVPT-BDAKNGLRSA-N	185.223	-1.015	30	10	AAEE	
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C=C[C@H](N)C(=O)NN1CCN(C)CC1	1886066729	MTKZFRYVRSYAON-QMMMGPOBSA-N	198.270	-1.222	30	10	AAEE	
C#CCNC(=O)CNC[C@H](N)C(N)=O	1887686847	FYRHHGDINYVWJD-LURJTMIESA-N	198.226	-2.862	30	10	AAEE	
C#CCNC(=O)CNC(=O)[C@@H]1CCN1	1887693795	LGTCOTVCIVCWSF-ZETCQYMHSA-N	195.222	-1.786	30	10	AAEE	
C#C[C@@H](CO)NCc1nnn(CC)n1	1894707470	GRUJIFHPYARLCO-ZETCQYMHSA-N	195.226	-1.223	30	10	AAEE	
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NCC#CC(=O)N1CC(CCO)C1	1932109472	XVFVEDVSDXCQIY-UHFFFAOYSA-N	182.223	-1.211	30	10	AAEE	
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C#CCC[C@H](NC(=O)CN)C(=O)O	1954423443	OYBWAXNRSLDKIL-LURJTMIESA-N	184.195	-1.072	30	10	AAEE	
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COCC#CCN1CC(=O)NC(=O)C1	1956418310	HCBUQXOGZRTVJJ-UHFFFAOYSA-N	196.206	-1.405	30	10	AAEE	
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C#CCNCC(=O)NC1[C@H]2COC[C@H]12	1957281164	OWELOTCRMOAQHU-YUMQZZPRSA-N	194.234	-1.030	30	10	AAEE	
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C#CCN[C@H]1CC(=O)NC1=O	36853578	GMRQQMKNGIRDSP-YFKPBYRVSA-N	152.153	-1.376	30	10	AAEE	
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C#CCCN/C(N)=N\N	82955984	JWDZILOKSRNRPG-UHFFFAOYSA-N	126.163	-1.212	30	10	AAEE	
N#CCS(=O)(=O)N1CCNCC1	83913529	NJAUWHLPPMDVGH-UHFFFAOYSA-N	189.240	-1.255	30	10	AAEE	
CNC(=O)C[C@H](C#N)NCCO	85624670	DDBFYNRASMOSOA-ZCFIWIBFSA-N	171.200	-1.403	30	10	AAEE	
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N/N=C(/N)NCCc1ncc[nH]1	159412613	XXYXBTDNWBKBLD-UHFFFAOYSA-N	168.204	-1.270	30	10	AAEE	
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Cc1nc(CCN/C(N)=N/N)no1	231902947	PQNIRJSDCDLRSC-UHFFFAOYSA-N	184.203	-1.301	30	10	AAEE	
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CC(C)=NNC1=NC(=O)C(=O)N1	306803437	VUNLXHBASAARFO-UHFFFAOYSA-N	168.156	-1.016	30	10	AAEE	
C#C[C@@H](O)[C@H]1CNCCN1C	642825095	NKOVGRQWMAEPLV-HTQZYQBOSA-N	154.213	-1.116	30	10	AAEE	
NC[C-]1NC#CN1C[C-]1C#CON1	642846653	HRVCEPYFAWRFTA-UHFFFAOYSA-N	176.179	-1.714	30	10	AAEE	
C[C@@H](C=O)[S@](=O)CC(N)=O	698570155	KFKGLYLSNIVGHI-ZXPFJRLXSA-N	163.198	-1.192	30	10	AAEE	
C=CCN(C)NC(C(N)=O)C(N)=O	700261365	IFKCNHCTFQDISY-UHFFFAOYSA-N	186.215	-2.052	30	10	AAEE	
N[C@@H](CCO)C1=N[N+]2=CN=NC2=[S+]1	725567108	IGOADGPHLWIPJB-BYPYZUCNSA-N	199.239	-1.300	30	10	AAEE	
C#CCC(=O)NC[C-]1NNC(=O)N1C	885210560	VZAJDLQUGVFCBH-UHFFFAOYSA-N	195.202	-1.225	30	10	AAEE	
CN1C#C[C-](CNC(=O)CN)N1	885299237	XEYXOKRQWVTHBC-UHFFFAOYSA-N	167.192	-1.996	30	10	AAEE	
CC#CCNC(=O)C1=C=C(N)N(C)N1	885594392	WPUCFYZXNABQHH-UHFFFAOYSA-N	192.222	-1.141	30	10	AAEE	
CN1C#CN[C-]1[C@H](NN)[C@@H]1CCCO1	885815497	MYHALPQRMYEKGQ-JGVFFNPUSA-N	195.246	-1.060	30	10	AAEE	
C[C@H](C(=O)O)N(C)C(=O)[C-]1C#CON1	885890105	UDIDMJJIRCIWKS-RXMQYKEDSA-N	197.170	-1.054	30	10	AAEE	
C=C(C)CN1C[C@H](O)[C@@H](O)[C@@H]1CO	1883946339	SSXPLWNQPKZFPR-CIUDSAMLSA-N	187.239	-1.039	30	10	AAEE	
C=C(C)CN1C[C@H](O)[C@@H](O)[C@H]1CO	1883946341	SSXPLWNQPKZFPR-VGMNWLOBSA-N	187.239	-1.039	30	10	AAEE	
C#CCOCCN[C@@H]1CN(C)C[C@H]1O	1888087384	BJABJBDRDJSPFS-NXEZZACHSA-N	198.266	-1.099	30	10	AAEE	
O=C1COCC(=O)N1CCC#CCO	1892470215	OYUZHIWLLYCTCI-UHFFFAOYSA-N	197.190	-1.242	30	10	AAEE	
C#C[C@H](CO)NC[C@@H](CN)OC	1893644398	WNRXCGDWEXSATG-HTQZYQBOSA-N	172.228	-1.456	30	10	AAEE	
C[C@]1(CNCC#CCO)COCCN1	1900317920	AYYYMAXTVGAARC-JTQLQIEISA-N	198.266	-1.050	30	10	AAEE	
C#CCNC(=O)[C@@H](C)NN	1930118430	OPRWXQYLYAHJHK-RXMQYKEDSA-N	141.174	-1.412	30	10	AAEE	
C#CC(=O)N[C@H]1C[C@@](N)(C(=O)O)C1	1931342997	UHQRKSLGKWWUHU-AIDJGGAASA-N	182.179	-1.320	30	10	AAEE	
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C[C@H](C#N)C(=O)NC[C@@H]1CNC[C@H]1O	1957290410	XDOJSBXFXGDQML-GJMOJQLCSA-N	197.238	-1.157	30	10	AAEE	
C#C[C@H](O)[C@@H]1CO[C@H]2CNC[C@@H]2O1	2241297302	JEUXVFXTQNEINZ-JBDRJPRFSA-N	183.207	-1.264	30	10	AAEE	
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O=C1C=C[C@@H](O)C[C@@]1(O)CCO	13327633	ZNHAIJGMZCDGLQ-SVRRBLITSA-N	172.180	-1.010	30	10	AAEE	
O=C[C@H](O)[C@@H](O)[C@H](O)CC(=O)O	30731440	HPITTXOWHLWIEK-IWGUZYHVSA-N	178.140	-2.257	30	10	AAEE	in-vitro
N#CCNC(=O)CNC[C@@H](O)CO	85248086	NCFJMEBZGLEFBH-ZCFIWIBFSA-N	187.199	-2.431	30	10	AAEE	
N/C(CCCNC[C@H](O)CO)=N/O	85249664	ZMXGZMQGXWQAIE-LURJTMIESA-N	191.231	-1.544	30	10	AAEE	
C#CCNCC(=O)NC(C)(C)C(N)=O	86157045	KCVZEXKPBDGJCU-UHFFFAOYSA-N	197.238	-1.411	30	10	AAEE	
O=C(C[C@@H]1COCCN1)NO	87509698	QCVNYZUGVUJWQI-RXMQYKEDSA-N	160.173	-1.130	30	10	AAEE	
CC#CCN(CC(N)=O)CC(=O)O	230929230	NLGIPTRURIFIBH-UHFFFAOYSA-N	184.195	-1.118	30	10	AAEE	
COC(=O)C[C@H](O)[C@H](O)[C@@H](O)C=O	238368346	WPYIIOBBHVHZHY-VPLCAKHXSA-N	192.167	-2.169	30	10	AAEE	
N#CCn1nnnc1CN	260836190	XUYIYMSXNXRLJF-UHFFFAOYSA-N	138.134	-1.345	30	10	AAEE	
C[C@H]1C(=O)NC(=O)N1C[C@@H](N)C#N	261047112	IUZDIPIVCKLGQO-WHFBIAKZSA-N	182.183	-1.222	30	10	AAEE	
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NC(=O)CON=C1COC1	307686068	CPRLYKGJSUDSBF-UHFFFAOYSA-N	144.130	-1.126	30	10	AAEE	
C#CCN(C)CCNCC(=O)NC	328243090	HRABOXBDFCIYSW-UHFFFAOYSA-N	183.255	-1.113	30	10	AAEE	
CC(=O)OC[C@H](O)[C@H](O)[C@H](O)C=O	379233121	MZGVEPPVMFYCJT-DSYKOEDSSA-N	192.167	-2.169	30	10	AAEE	
NN=CC(C[C@@H](O)[C@H](O)CO)=NN	379344084	OGECYASTVTULPM-PHDIDXHHSA-N	190.203	-2.650	30	10	AAEE	
C#CC(=O)N1CCN[C@@H](CCO)C1	710421059	PLPCZADTMDAGPP-QMMMGPOBSA-N	182.223	-1.198	30	10	AAEE	
C[n+]1nn[nH]c1[C@@H](N)C1=C[S+]=NC1	725594713	IVWRWKLPFLFNNV-YFKPBYRVSA-O	198.255	-1.207	30	10	AAEE	
CCN(O)C(=O)[C-]1N[N+](C)=C=C1N	885449449	HMQUALOXJMIHNH-UHFFFAOYSA-N	184.199	-1.571	30	10	AAEE	
C[C-]1N=C(C(=O)N[C@H](C)CO)C#CN1	885756264	RMAWKOJPXVBKLO-ZCFIWIBFSA-N	194.214	-1.002	30	10	AAEE	
N#CCC(=O)NCc1nc(CO)n[nH]1	1557596132	YQNTUDOIJRIGMH-UHFFFAOYSA-N	195.182	-1.173	30	10	AAEE	
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CN=C(NN)N[C@@H]1C[C@H]1OC	1880353433	MWADVRPEFVLGSA-RFZPGFLSSA-N	158.205	-1.188	30	10	AAEE	
CN(O)C(=O)C1(N)CC(O)C1	1880391317	IGYLAUWRXJGKPO-UHFFFAOYSA-N	160.173	-1.314	30	10	AAEE	
CN=C(NN)N[C@@H]1[C@@H]2CCO[C@H]21	1880564368	MHVLKHYOLZKAMN-KVQBGUIXSA-N	170.216	-1.188	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@@H](CO)C(=O)O	1882533841	FCLFPDFJFNTMMK-UHNVWZDZSA-N	188.183	-1.939	30	10	AAEE	
C#CCNC(=O)CN[C@H]1CN[C@@H]1C	1882883986	DZTKFTKQXSNWOA-SFYZADRCSA-N	181.239	-1.314	30	10	AAEE	
C#C[C@@H](CO)NCc1ncn(C)n1	1883052931	UFDZUBSOOUAUBL-ZETCQYMHSA-N	180.211	-1.101	30	10	AAEE	
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COC[C@@H](CN)NCCC#CCO	1892484452	DWKQRIXNBRIULN-SECBINFHSA-N	186.255	-1.065	30	10	AAEE	
CN=C(NC)N1CC(OCCO)C1	1921789427	FKQQKVXEVPQMRZ-UHFFFAOYSA-N	187.243	-1.115	30	10	AAEE	
C#CC(=O)[C@H](O)[C@H]1CCN1	1930823007	BFMZDPXNESJCLJ-IYSWYEEDSA-N	139.154	-1.089	30	10	AAEE	
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C#CCNC(=O)C1CC(O)(CN)C1	1953806666	SYFFKQXLCIZIPM-UHFFFAOYSA-N	182.223	-1.164	30	10	AAEE	
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CNCC[C@H](C)N=C1NC(=O)C(=O)N1	1956579797	SAAANODIUMGSLN-YFKPBYRVSA-N	198.226	-1.414	30	10	AAEE	
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COCC#C[C@H](O)[C@@H]1[C@H]2NCCO[C@H]12	2209751410	QVVOOZJONSVZNK-SGIHWFKDSA-N	197.234	-1.016	30	10	AAEE	
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C#CC(CO)(CO)NC1CC(CN)C1	2242273459	RPUAYURTIXYGFR-UHFFFAOYSA-N	198.266	-1.330	30	10	AAEE	
C[N+]1(C)CC(=O)O[C@@H](CO)C1	3069144	RFQDDKNVQONAHK-ZCFIWIBFSA-N	160.193	-1.020	30	10	AAEE	
NCC#CC#CCO	34865761	KFTBLRQXKSJWRQ-UHFFFAOYSA-N	109.128	-1.056	30	10	AAEE	
Nc1cc(C#CCO)nc(N)n1	38324878	QQOOLDZKUDMDHW-UHFFFAOYSA-N	164.168	-1.015	30	10	AAEE	
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Nc1nc(N)c(N)c(B2OCCO2)n1	204484437	LXDSSFZALUIGDF-UHFFFAOYSA-N	194.991	-2.035	30	10	AAEE	
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COC(=O)[C@H]1CN[C@@H](CC#N)C(=O)O1	260959163	NINVVLKGHSRVGB-NTSWFWBYSA-N	198.178	-1.043	30	10	AAEE	
Cn1cc(/C=N/N)c(=O)n(C)c1=O	306160619	FUPIYSMTGKCQQT-YCRREMRBSA-N	182.183	-1.623	30	10	AAEE	
C[C@H](O)[C@H](O)[C@](C)(O)C=O	306460399	VSEGMSAFLPSFSI-HCWXCVPCSA-N	148.158	-1.322	30	10	AAEE	
C[C@H](O)[C@@H](O)[C@](C)(O)C=O	306460400	VSEGMSAFLPSFSI-KVQBGUIXSA-N	148.158	-1.322	30	10	AAEE	
C/N=C(/NC)NC[C@H](O)CO	306920574	MSQLFIGXRAZZII-YFKPBYRVSA-N	161.205	-1.866	30	10	AAEE	
N/N=C(\N)NCc1c[nH]c(=O)[nH]1	307598689	PRNKIUYQHQVUFW-UHFFFAOYSA-N	170.176	-2.019	30	10	AAEE	
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NCC#CC(=O)N1CC(=O)NC(=O)C1	717497898	LINJXDYRZKKEKW-UHFFFAOYSA-N	195.178	-2.567	30	10	AAEE	
C=C[C@H](O)C(=O)N(C)CCO	816858239	GZHVAUFUTHSKEJ-LURJTMIESA-N	159.185	-1.016	30	10	AAEE	
C1#C[C](CN[C@@H]2CCNC2)NN1	885195012	UBTOAFXDXSAZBW-SSDOTTSWSA-N	165.220	-1.461	30	10	AAEE	
N[C-]1C#CC([C-](O)N2CC(O)C2)=C=N1	885612556	MLGOQDLKUBIZJP-UHFFFAOYSA-N	191.190	-1.414	30	10	AAEE	
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C#C[C@@H]1COCCN1[C@H]1CNC[C@H]1O	2209903632	YDAFJLHMLOJNOC-KXUCPTDWSA-N	196.250	-1.347	30	10	AAEE	
CN(C)S(=O)(=O)/N=C(/N)O	26481677	MWKNKTGTCNLQFA-UHFFFAOYSA-N	167.190	-1.335	30	10	AAEE	
CNC(=N[N+](=O)[O-])NC	34491395	MXGMWOVBYAQMPV-UHFFFAOYSA-N	132.123	-1.027	30	10	AAEE	
C[C@@H](C(=O)O)S(=O)(=O)NCC#N	42523865	NNXPOMYSFMQDSO-BYPYZUCNSA-N	192.196	-1.098	30	10	AAEE	
C=CC[C@H](N)C(=O)NCCO	83339675	HYDPOGNDTHFJSR-LURJTMIESA-N	158.201	-1.002	30	10	AAEE	
C=C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	140207973	NBZOJTKGDHDQAS-VEIUFWFVSA-N	176.168	-2.028	30	10	AAEE	
C=CCN(CCO)[C@H]1CC(=O)NC1=O	220199986	LMEQAQXVOWHRNJ-ZETCQYMHSA-N	198.222	-1.118	30	10	AAEE	
N/N=C1/N=c2ccccc2=NC1=O	221174814	NAJNCUANWMFSAM-KPKJPENVSA-N	174.163	-1.262	30	10	AAEE	
C#CCC(=O)NC[C@@H](O)CO	236513440	GDYKENLPODWUFH-ZCFIWIBFSA-N	157.169	-1.521	30	10	AAEE	
C=C(C(N)=O)[C@@H](N)CNCCNC	238342338	ADQWFVZJWPTSDY-ZETCQYMHSA-N	186.259	-1.836	30	10	AAEE	
C[C@@H](C#N)N1CCNC[C@H]1C(N)=O	251026497	HCIRUJHMPYOREB-BQBZGAKWSA-N	182.227	-1.342	30	10	AAEE	
N#C[C@H](N)CN1CCN(CCO)CC1	260943193	KVQAVUZMCHGQQK-VIFPVBQESA-N	198.270	-1.553	30	10	AAEE	
O=C[C@H]1NCC/N=C\C=N\CCN1	306222669	RBWFFFRGRRMSEW-CEWOLEPYSA-N	182.227	-1.154	30	10	AAEE	
C#C[C@H](O)[C@@H](O)[C@@H](O)C=C	306563777	WFXISXILEQPPMZ-LYFYHCNISA-N	142.154	-1.112	30	10	AAEE	
C[C@H](S)[C@H](O)[C@H](O)[C@@H](O)CO	307660458	UAODVSRLHTVTBB-OMMKOOBNSA-N	182.241	-1.620	30	10	AAEE	
OC[C@H](O)C=NO	307781887	PYYYRAANUUKPLM-GSVOUGTGSA-N	105.093	-1.200	30	10	AAEE	
OC[C@H]1O[C@@H](CC=NO)[C@@H](O)[C@@H]1O	383822070	UQRFPWVOPQPTJL-BDVNFPICSA-N	191.183	-1.682	30	10	AAEE	
N#C[C@H]1C(=O)NC[C@H]1CO	710021881	YOMQDAWVOKVTGL-CRCLSJGQSA-N	140.142	-1.136	30	10	AAEE	
C#CC[C@@H](CO)NC(=O)CCN	717698977	KRKSLLFCANTIAH-ZETCQYMHSA-N	170.212	-1.164	30	10	AAEE	
C[C@@H](N)[C]1C#CNN1	885192977	LGPBALRIHIBWSW-SCSAIBSYSA-N	110.140	-1.066	30	10	AAEE	
C#C[C@]1(O)CCN(C[C]2NC#CN2)C1	885204590	MVOMAXOJDKYCKJ-JTQLQIEISA-N	190.226	-1.343	30	10	AAEE	
CN1N=C=C(C(=O)[C-]2NC#CN2C)N1	885573087	ZWCQBXRYBQNGIX-UHFFFAOYSA-N	190.186	-1.583	30	10	AAEE	
COC1=C([C@@H]2COC[C@@H]2N)NC#CN1	885757568	XXJKSSPYHUJRQK-RQJHMYQMSA-N	195.222	-1.113	30	10	AAEE	
CC(C)(O)[C@](C)(N)C(=O)NO	1880202670	QSLBRMQLFBLDLA-ZCFIWIBFSA-N	162.189	-1.020	30	10	AAEE	
C=CCOCO[C@@H](CN)C(N)=O	1880561925	NTPWKWXKPKAHMH-LURJTMIESA-N	174.200	-1.024	30	10	AAEE	
C#CCN(C)C(=O)[C@H](CN)CO	1881068666	HOVKCJQRQIKAMT-SSDOTTSWSA-N	170.212	-1.355	30	10	AAEE	
C#CC1(CNC(=O)[C@@H](O)CN)CC1	1881768774	NZCUJEXEVSHLIG-ZETCQYMHSA-N	182.223	-1.164	30	10	AAEE	
C[C@H]1[C@H](O)CN1CC(=O)NCC#N	1882450090	IKHXLHYLZBSQTJ-NKWVEPMBSA-N	183.211	-1.309	30	10	AAEE	
C#C[C@@H](CO)N=c1[nH]nc(CO)s1	1882481945	ZXTYASBWNJIKJQ-YFKPBYRVSA-N	199.235	-1.142	30	10	AAEE	
C#CCOCC(=O)N(O)CC(=O)O	1882745688	ZSZAJCWPGZXCIS-UHFFFAOYSA-N	187.151	-1.061	30	10	AAEE	
C#CCN(CCO)CC1(N)COC1	1884267494	AFENKDWUBZMLEO-UHFFFAOYSA-N	184.239	-1.358	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@@H]1CCC(=O)NC1	1886065586	BIJSRIZKLDSZMH-RNFRBKRXSA-N	197.238	-1.106	30	10	AAEE	
C#CCONC(=O)[C@]1(O)CCCNC1	1886138831	QCDMGQQHCGFHFS-VIFPVBQESA-N	198.222	-1.218	30	10	AAEE	
N#C[C@H](NCCCO)[C@H]1CNCCO1	1899258563	RUTIWRPHSSHSLX-DTWKUNHWSA-N	199.254	-1.161	30	10	AAEE	
C[C@H]1C[C@H](C(=O)NCC#CC(=O)O)N1	1912873503	VSBPBUSIMPTXIY-NKWVEPMBSA-N	196.206	-1.059	30	10	AAEE	
C#CC1(O)CN(C(=O)C2(CN)CC2)C1	1917123740	APAYVUBLCDLCFR-UHFFFAOYSA-N	194.234	-1.068	30	10	AAEE	
O=C1C[C@@H](C(=O)NO)CNN1	1923807981	MMHYBIFTDNJZOB-GSVOUGTGSA-N	159.145	-1.868	30	10	AAEE	
Cn1cnc(=NC(=NC2CC2)NN)[nH]1	1929098977	BRYAXPTYDYFCQW-UHFFFAOYSA-N	195.230	-1.369	30	10	AAEE	
Cn1nnc(C#C[C@H]2CCN2)n1	1931390842	KCKJIXBHACMRGN-LURJTMIESA-N	163.184	-1.077	30	10	AAEE	
C=C[C@H](CO)NC(=O)NCC(=O)O	1935197740	GFQFFPZAZDAKTH-RXMQYKEDSA-N	188.183	-1.083	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H](N)[C@@H](C)O	1954255019	XCQBTKNZSNDOHR-DSYKOEDSSA-N	186.211	-2.195	30	10	AAEE	
NC1CN(CC(=O)NCC#CCO)C1	1956731752	PJWKYCSQITVVEQ-UHFFFAOYSA-N	197.238	-2.259	30	10	AAEE	
C#CCN(CC#C)C(=O)[C@H](N)[C@@H](C)O	1957355133	FDJBWJNQJRFHKI-RKDXNWHRSA-N	194.234	-1.211	30	10	AAEE	
C=CC1(Oc2nnc(=N)[nH]n2)CNC1	2209559662	GFDOHIZVIFWRKK-UHFFFAOYSA-N	194.198	-1.414	30	10	AAEE	
O=C1CNC(=O)C1=CNCCO	2293031053	VFIUJRKDPBDSKL-UHFFFAOYSA-N	170.168	-1.849	30	10	AAEE	
CNC[C@H](O)Cn1cnc(C#N)n1	61842126	FONOPEDSKXSTOR-LURJTMIESA-N	181.199	-1.270	30	10	AAEE	
CN(C)[C@H]1CCN(/C(N)=N/N)C1	82955870	SFXMMCQDZSXXLD-LURJTMIESA-N	171.248	-1.189	30	10	AAEE	
C=C[C@@H](O)[C@@H](N)CO	90697286	YYAPFWJOYCVYIV-CRCLSJGQSA-N	117.148	-1.147	30	10	AAEE	
C#CC[C@H](N)C(=O)NCC(=O)NCC	128270331	OCCJQRAEJYNALZ-ZETCQYMHSA-N	197.238	-1.411	30	10	AAEE	
O=C[C@H](O)C(O)[C@@H](O)C=O	138609104	CGIVHSMOEAEFQI-IMJSIDKUSA-N	148.114	-2.533	30	10	AAEE	
O=c1[nH]c(=O)n(C[C@H]2CO2)[nH]1	142077048	FCWPYNQXXSPACI-VKHMYHEASA-N	157.129	-1.737	30	10	AAEE	
N/N=C(/NCC(N)=O)NC1CCCC1	164850589	FGPNOCGRIFXGGC-UHFFFAOYSA-N	199.258	-1.177	30	10	AAEE	
N[C@H](C=O)[C@@H](O)[C@@H](O)CO	166105030	RNZJRDIKDNXKIJ-MROZADKFSA-N	149.146	-2.773	30	10	AAEE	
C[C@](O)(CO)COS(C)(=O)=O	238448142	UUKCROMZSGGVCL-YFKPBYRVSA-N	184.213	-1.294	30	10	AAEE	
O[C@@H]1[C@@H](S)C=C[C@@H](O)[C@H]1O	306426626	ANNNEGRNFWQOTE-JGWLITMVSA-N	162.210	-1.063	30	10	AAEE	
C#C[C@]1(O)CCN([C@H](C)C(N)=O)C1	307205620	GUAYQNAZUTXEOR-APPZFPTMSA-N	182.223	-1.070	30	10	AAEE	
Cn1ncc(C[C@@H](O)C=O)n1	307475491	KJHUHDYXCARGQF-ZCFIWIBFSA-N	155.157	-1.083	30	10	AAEE	
OC[C@H](O)[C@@H]1O/C(=N\O)C[C@H]1O	307516234	HORDLYFPKSFBFW-AZBLKHLBSA-N	177.156	-1.723	30	10	AAEE	
C=CCO[C@H]([C@@H](O)CO)[C@H](O)CO	308243127	ZXRYSEKIRIFSDJ-JIGDXULJSA-N	192.211	-1.736	30	10	AAEE	
C=CCNC(=O)CNC[C@H](O)CO	308429491	YVUQDNISOFPASY-ZETCQYMHSA-N	188.227	-1.769	30	10	AAEE	
C#CCOC(=O)NC[C@@H](O)C(N)=O	382246680	UBKUFHLNWDRDPV-RXMQYKEDSA-N	186.167	-1.808	30	10	AAEE	
CON=C1[C@H](O)CO[C@@H](OC)[C@@H]1O	383820050	GXMQZVLJDFCZSB-QPPQHZFASA-N	191.183	-1.287	30	10	AAEE	
NC[C@@H]1CCN([C]2C#CNN2)C1	642855274	MWQHJCMOEPYYDJ-ZETCQYMHSA-N	165.220	-1.175	30	10	AAEE	
O=CCN1C[C@@H](CO)[C@H](CO)C1	704777489	CPMJZKPDQBNGBA-YUMQZZPRSA-N	173.212	-1.282	30	10	AAEE	
O[C@H]1COC[C@@H]1NC[C]1NC#CN1	885202145	LTBZBODXITVZMO-BQBZGAKWSA-N	182.203	-2.064	30	10	AAEE	
N=C1C#C[C-](N2CC[C@H](CO)C2)NN1	885684616	PNVWIBPICZUDGG-ZETCQYMHSA-N	193.230	-1.121	30	10	AAEE	
C=CCOCO[C@H](CN)C(N)=O	1880561927	NTPWKWXKPKAHMH-ZCFIWIBFSA-N	174.200	-1.024	30	10	AAEE	
C#C[C@H](C)NC(=O)[C@H](N)[C@@H](C)O	1881223834	ZLXSYRWXNYWIHR-RRKCRQDMSA-N	170.212	-1.168	30	10	AAEE	
CN=C(NC)NCCC(CO)CO	1882602013	BOTBFRZTOXHHDE-UHFFFAOYSA-N	189.259	-1.228	30	10	AAEE	
CN(C)CC#CCNC(=O)[C@@H](O)CN	1884517977	WHOXKJIGBBXRCV-QMMMGPOBSA-N	199.254	-2.013	30	10	AAEE	
C=C[C@H](N)C(=O)N1CCC[C@@H]1C(N)=O	1886054454	FBJBDURESVGGDT-NKWVEPMBSA-N	197.238	-1.024	30	10	AAEE	
C[C@H](N)C#CC(=O)N[C@H]1CC[C@@H]1O	1889834693	CCCSJWPFJAKZPI-FXQIFTODSA-N	182.223	-1.024	30	10	AAEE	
CO[C@H](CN)[C@@H](C#N)NCCCO	1893535764	BBSIQXKKJUQILW-HTQZYQBOSA-N	187.243	-1.176	30	10	AAEE	
CC#CCNC(=O)[C@@H]1NC[C@@H](O)[C@@H]1O	1900292301	UJZOOZNTLCRJPU-PRJMDXOYSA-N	198.222	-2.181	30	10	AAEE	
C#CC[C@H](CO)N[C@H]1COC[C@H]1N	1930134764	NPGMWNWKYCEZGR-HLTSFMKQSA-N	184.239	-1.314	30	10	AAEE	
C#CCN(C)C(=O)CN(C)CCN	1932530720	YMXWOSFKSJTBPG-UHFFFAOYSA-N	183.255	-1.032	30	10	AAEE	
N#CCNC(=O)CO[C@@H]1CCONC1	1934261424	YKKITKXZCWAZIL-SSDOTTSWSA-N	199.210	-1.064	30	10	AAEE	
N#CCNS(=O)(=O)N1CC(N)C1	1953471608	OMBDLAQICBPNAQ-UHFFFAOYSA-N	190.228	-2.013	30	10	AAEE	
N#C[C@H]1CCN(S(=O)(=O)NN)C1	1953614005	ZXXPEHFJYXRJND-RXMQYKEDSA-N	190.228	-1.460	30	10	AAEE	
C#C[C@H]1CCN1C(=O)CC1(O)CNC1	1955009126	KDMGMBOMJNLMOT-QMMMGPOBSA-N	194.234	-1.055	30	10	AAEE	
C#CC1(O)CN([C@@H]2C[C@@H](N)C[C@H]2O)C1	1956361903	OMLOOMJADFQNTQ-IWSPIJDZSA-N	196.250	-1.483	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H]1C[C@]12C[C@@H]2N	2241527429	CPLYUEQXUZZDKV-VEVYYDQMSA-N	194.234	-1.166	30	10	AAEE	
C#CCNC(=O)[C@H](C)N1CC(O)C1	70839434	LHAVBAYRGSTWOD-ZETCQYMHSA-N	182.223	-1.199	30	10	AAEE	
C=C[C@@](O)(CN)C(=O)O	75523990	IUSWOQONEBHIRW-RXMQYKEDSA-N	131.131	-1.053	30	10	AAEE	
COC(=O)[C@H](C=O)OC=O	75537700	XCDMHBZRAVWZAX-BYPYZUCNSA-N	146.098	-1.100	30	10	AAEE	
NN/C(N)=N/C[C@@H]1CCC[C@H]1O	84239229	KQWDKLWNPDENHM-NTSWFWBYSA-N	172.232	-1.075	30	10	AAEE	
O=C(/C=N/O)NCCO	104694866	TUQYEXYSJGCEIN-ZZXKWVIFSA-N	132.119	-1.445	30	10	AAEE	
N/N=C(/NC1CC1)N1CCNC(=O)C1	164964036	BSIUAVWPUREDAU-UHFFFAOYSA-N	197.242	-1.600	30	10	AAEE	
CO/N=C1/CO[C@H](OC)[C@H](O)[C@H]1O	165972996	UJKSYEPFHKEUNP-VFIKGNGXSA-N	191.183	-1.287	30	10	AAEE	
C=C[C@@H]1[C@@H]2OC(=O)[C@@]1(O)C(=O)N[C@@H]2C	197903611	YGDMIVBBXGNULO-JEMLMZEFSA-N	197.190	-1.037	30	10	AAEE	
C=CC[C@H](N)C(=O)N[C@@H]1CNC(=O)C1	229089854	VPWXTFOUKVLHEY-BQBZGAKWSA-N	197.238	-1.106	30	10	AAEE	
N=C(N)NN=C1COC1	307286787	SCBNXIGXYZUAIR-UHFFFAOYSA-N	128.135	-1.144	30	10	AAEE	
N[C@@H]1CCO[C@H]1C(=O)NO	575576836	BINNGHJSCXZGBK-QWWZWVQMSA-N	146.146	-1.392	30	10	AAEE	
NCC#CC(=O)N[C@@H]1CCC[C@H]1O	642872757	ZULNRGHUTFNVQZ-HTQZYQBOSA-N	182.223	-1.022	30	10	AAEE	
COCC#CCN(C)C[C@H](O)CN	694867707	KSQGNWFVWMQRRJ-SECBINFHSA-N	186.255	-1.112	30	10	AAEE	
NCC#CC(=O)NCCC(=O)O	717449262	PLAROKMNQVQHAC-UHFFFAOYSA-N	170.168	-1.461	30	10	AAEE	
Nc1c[nH]nc1C(=O)NCC#CCO	717489095	IOEYLNIHJDKHNC-UHFFFAOYSA-N	194.194	-1.283	30	10	AAEE	
C[C@H](O)[C@@H](C)NC(=O)C#CCN	717569080	WCXARXCWGHRGFN-RQJHMYQMSA-N	170.212	-1.166	30	10	AAEE	
Nc1ncnc(NCC#CCO)n1	718119579	WDVPJQRBZJJAOR-UHFFFAOYSA-N	179.183	-1.139	30	10	AAEE	
C=C[C@@H](CO)N1C[C@@H](N)C1=O	718119899	YLXUGKHEFHHJCO-NTSWFWBYSA-N	156.185	-1.297	30	10	AAEE	
C#C[C@H](CO)N[C@@H]1COC[C@@H]1O	718160556	GSAUGBNAHRIMIF-PRJMDXOYSA-N	171.196	-1.670	30	10	AAEE	
CC(C)NCCN=C1NC(=O)C(=O)N1	722124585	QMOMJNWWLNHOOO-UHFFFAOYSA-N	198.226	-1.414	30	10	AAEE	
O=C(CN1C#CNN1)N1CC=CCN1	885613861	FDOUAHHTQFWEGK-UHFFFAOYSA-N	193.210	-1.867	30	10	AAEE	
CN1NN/C(=N/Cc2nc#cn2C)N1	885615231	BNEXQIKHEKTGIG-UHFFFAOYSA-N	193.214	-1.664	30	10	AAEE	
N#CCC1(O)CN(C(=O)CC(N)=O)C1	1321510872	FQQWNJBNXIKJCK-UHFFFAOYSA-N	197.194	-1.651	30	10	AAEE	
CC(C)(O)[C@@](C)(N)C(=O)NO	1880202669	QSLBRMQLFBLDLA-LURJTMIESA-N	162.189	-1.020	30	10	AAEE	
N#CCN1C[C@H](O)[C@@H](O)[C@@H]1CF	1881588334	LVNZGLVBBLRBKW-ACZMJKKPSA-N	174.175	-1.115	30	10	AAEE	
CN1C[C@H](O)[C@@H](OCC#CCN)C1	1881940799	GXQAQYLNCRRCOF-IUCAKERBSA-N	184.239	-1.360	30	10	AAEE	
C[C@H](F)[C@@H](N)C(=O)NCC#CCO	1882994943	PIQFMLQUUJOSFB-NKWVEPMBSA-N	188.202	-1.216	30	10	AAEE	
C=CC1(O)CN(C(=O)[C@@H](N)CO)C1	1883355957	ZDDKSOXELVLZJS-LURJTMIESA-N	186.211	-1.935	30	10	AAEE	
O=C(NCC#CCO)[C@H]1CC12CNC2	1914724311	PWEKWONRFBVDRO-MRVPVSSYSA-N	194.234	-1.292	30	10	AAEE	
CC#CC(=O)[C@@H](O)CN	1929137362	PXDZBRUOKZYFJL-LURJTMIESA-N	127.143	-1.102	30	10	AAEE	
C#CC(=O)NC[C@@H]1CN(C)CCN1	1933640364	AYCFOIARMUENSV-MRVPVSSYSA-N	181.239	-1.361	30	10	AAEE	
OCC#CCN1CCOCC12CNC2	1956490597	DCUGVBKWDUBAFQ-UHFFFAOYSA-N	196.250	-1.344	30	10	AAEE	
C#CC#CCNC(=O)[C@H](N)CC(=O)O	1957136885	QJWJFLOSVQXQDL-SSDOTTSWSA-N	194.190	-1.459	30	10	AAEE	
C=C(C[C@H](N)C(=O)O)C(N)=O	895497	CEVQXWMPODOBRM-BYPYZUCNSA-N	158.157	-1.170	30	10	AAEE	in-vitro
NC(N)=NCCCOP(=O)(O)O	139687862	IAPXSQWRPFMSQP-UHFFFAOYSA-N	197.131	-1.241	30	10	AAEE	
CC(=O)NC1=C[C@@H](O)[C@H]2O[C@H]2C1=O	141723323	ROYHAMHLVIVHPH-NJUXHZRNSA-N	183.163	-1.283	30	10	AAEE	
CNC(=O)C1=CN(C)C(=O)C1=O	196300402	FHSOUQQIOJQCDT-UHFFFAOYSA-N	168.152	-1.343	30	10	AAEE	
COC[C@@H](O)C/N=C(\N)N=C(N)N	215881298	RSIJTYJKXHCTPJ-BYPYZUCNSA-N	189.219	-2.418	30	10	AAEE	
C=C(CN)CN1CC(=O)N(C)CC1=O	231628752	WYCJRPBJVTUOQY-UHFFFAOYSA-N	197.238	-1.198	30	10	AAEE	
CCON=C(C(=O)NC)C(=O)NC	238298374	PCEPJNUXBHRXCY-UHFFFAOYSA-N	187.199	-1.129	30	10	AAEE	
COC(=O)[C@]1(C=O)C=CC(=O)N1	238394690	GEQYTSLZQVJLRL-SSDOTTSWSA-N	169.136	-1.217	30	10	AAEE	
C[C@H](C=O)[C@H](O)[C@@H](O)CO	238443542	LTRSLEDXGXYXEU-SRQIZXRXSA-N	148.158	-1.465	30	10	AAEE	
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CCN(O)C(=O)C(=O)NC	1923403991	CUAHOVAUGMDBBP-UHFFFAOYSA-N	146.146	-1.030	30	10	AAEE	
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COC(=O)[C@@H](O)CC(=NO)[N+](=O)[O-]	687757281	KRQXQFQJYYIQOP-VKHMYHEASA-N	192.127	-1.025	30	10	AAEE	
C#CCNCC(=O)Cc1nnnn1C	698430950	NTWDISIALHEYCB-UHFFFAOYSA-N	193.210	-1.456	30	10	AAEE	
C#C[C@@H](C)NC(=O)C[C@@H](O)CN	703303521	QTRQSMAJIWNSRV-RNFRBKRXSA-N	170.212	-1.166	30	10	AAEE	
C#CCNCC(=O)N(C)[C@H](C)C(N)=O	711087811	PRWGOMBSDTZWMM-SSDOTTSWSA-N	197.238	-1.459	30	10	AAEE	
O=C(O)C#CCNC(=O)CC1CNC1	717471887	JISHIFISKPYFLK-UHFFFAOYSA-N	196.206	-1.200	30	10	AAEE	
C#C[C@H](CO)Nc1nc(N)n[nH]1	718161044	LMMDMMVDAQWWIJ-SCSAIBSYSA-N	167.172	-1.207	30	10	AAEE	
C[C@@H](NC(=O)C(C)(C)O)[C]1NC#CN1	885216944	SJWFPOQMNDZYIN-ZCFIWIBFSA-N	196.230	-1.137	30	10	AAEE	
CNN[C@@H]1CCN2C#CN[C-]12	885240054	WRJYZHINRSXNDR-ZCFIWIBFSA-N	151.193	-1.204	30	10	AAEE	
CNCC1=N/C(=C2\C#CN(C)N2)NO1	885615253	BYWJJLMDAKIMBY-VURMDHGXSA-N	193.210	-1.281	30	10	AAEE	
C[C@@H]1C[C@@H](NCC(N)=O)[C-]2NC#CN21	885688074	DLINYSSGPQXCPY-RNFRBKRXSA-N	193.230	-1.465	30	10	AAEE	
CN1NC#C[C-]1C(=O)[C@@H]1OCC[C@H]1N	885754176	LSZAPBPBTZKICM-HZGVNTEJSA-N	194.214	-1.385	30	10	AAEE	
C[C@@H](N)CN(C)[C-]1NC#CN(C)C1=O	885819560	LWZPILMMMRUHDR-SSDOTTSWSA-N	195.246	-1.265	30	10	AAEE	
C#CCNC(=O)[C@@H]1CN(C)CCN1C	1185261754	HIEHQNBBHCPAGZ-VIFPVBQESA-N	195.266	-1.018	30	10	AAEE	
C#CCN(C)C(=O)[C@@H]1NC[C@@H](O)[C@H]1O	1877831990	FNKAFZDTMFJRDT-BWZBUEFSSA-N	198.222	-2.228	30	10	AAEE	
CN1C[C@@H](N)[C@H](OC[C@@H](O)CC#N)C1	1877981104	YOXAOOZJBRETLT-DJLDLDEBSA-N	199.254	-1.081	30	10	AAEE	
C=C[C@@H](O)CN(C)C[C@@H](O)CN	1881268789	INPMLMQPMRIFRG-SFYZADRCSA-N	174.244	-1.215	30	10	AAEE	
CN=C(NN)N1C[C@@H]2C[C@H](C1)O2	1881448169	HDAAQMQGBBLQBZ-OLQVQODUSA-N	170.216	-1.091	30	10	AAEE	
C#CCN1CC2(C1)OC[C@@H](O)[C@@H]2O	1882573756	HBIRAGKDXFGWSR-SFYZADRCSA-N	183.207	-1.574	30	10	AAEE	
C#CCONC(=O)[C@H](N)C(C)(C)O	1882800412	DSULZKHUKRAIHL-LURJTMIESA-N	186.211	-1.234	30	10	AAEE	
C#CCONC(=O)[C@@H](N)C(C)(C)O	1882800413	DSULZKHUKRAIHL-ZCFIWIBFSA-N	186.211	-1.234	30	10	AAEE	
C#CCOC(=O)[C@@H]1NCC[C@H](O)[C@@H]1O	1886187351	GCIIAYPOPLXWOE-RNJXMRFFSA-N	199.206	-1.754	30	10	AAEE	
C[C@H](N)C#CC(=O)NOCC(=O)O	1889799519	MGJJNBPUBKPUCL-YFKPBYRVSA-N	186.167	-1.531	30	10	AAEE	
C=C[C@H](CO)N=c1[nH]c(=N)n(C)[nH]1	1892905373	MIMYGKZUCVHNLS-RXMQYKEDSA-N	183.215	-1.392	30	10	AAEE	
C=CC(=O)C1(O)CS(=O)(=O)C1	1929205312	LFHWVUZCDSADPG-UHFFFAOYSA-N	176.193	-1.099	30	10	AAEE	
C#CCOCCN(C)C[C@@H](N)CO	1931758207	UGOOVTCTXMLJFC-SECBINFHSA-N	186.255	-1.112	30	10	AAEE	
C#CC[C@@H](O)CN[C@H]1CNCCOC1	1931928396	ZDOKYRMWMOAAJI-VHSXEESVSA-N	198.266	-1.051	30	10	AAEE	
CC(C)(C#N)C(=O)NC[C@H](N)CO	1954211474	OTZJHRCJXFVQCC-LURJTMIESA-N	185.227	-1.028	30	10	AAEE	
C#C[C@@H]1CCN1CC(=O)NCCO	1954824898	HRSXRJRFQFFMKV-MRVPVSSYSA-N	182.223	-1.198	30	10	AAEE	
C#CCN(OC)C(=O)[C@H](N)CN(C)C	2241780577	OXFLGXYNVPSTRB-MRVPVSSYSA-N	199.254	-1.102	30	10	AAEE	
C#CCN(OC)C(=O)[C@H]1COCCN1	2241792182	FGQIRRHAUPHWLO-MRVPVSSYSA-N	198.222	-1.002	30	10	AAEE	
CC1=C(O)[C@H](O)[C@H](O)[C@H](O)C1=O	14761025	KUMBPQQUJPNQLZ-XVMARJQXSA-N	174.152	-1.516	30	10	AAEE	
NC(=O)[C@H](CS)NC(=O)CS	59540816	VREBUXMGPHDGAP-VKHMYHEASA-N	194.281	-1.184	30	10	AAEE	
CNC(=O)[C@H]1CNCCN1[C@@H](C)C#N	84212108	CYURYDIQIBTQJB-JGVFFNPUSA-N	196.254	-1.082	30	10	AAEE	
C=CCOC(=O)NC[C@H](O)C(N)=O	228506139	DOUNAXMXGVGPEJ-YFKPBYRVSA-N	188.183	-1.255	30	10	AAEE	
C[S@@](=O)CCNC/C(N)=N\O	229234115	WYHRHSWUELSPIR-LLVKDONJSA-N	179.245	-1.299	30	10	AAEE	
N/N=C(\N)N1CCC[C@H]2C(=O)NC[C@H]21	232290689	YUIGMCSZBSGGFW-PHDIDXHHSA-N	197.242	-1.615	30	10	AAEE	
N/C(CCN1C[C@H](O)[C@H](O)C1)=N\O	236175292	QFCCANVELKBZDQ-OLQVQODUSA-N	189.215	-1.840	30	10	AAEE	
CN1C(=O)CS(=O)(=O)C[C@H]1C#N	259863609	AWCXMNAXNSVNMG-RXMQYKEDSA-N	188.208	-1.235	30	10	AAEE	
N#C[C@](N)(CO)C(N)=O	260595665	QOSRGKZTIMQGJJ-BYPYZUCNSA-N	129.119	-2.315	30	10	AAEE	
C#C[C@@]1(O)[C@@H](O)[C@@H](CO)O[C@H]1OC	306529146	HXEOOZARQNQZPL-ULAWRXDQSA-N	188.179	-1.925	30	10	AAEE	
OC[C@@H]1C[C@H](S)[C@H](O)[C@@H](O)[C@@H]1O	306579182	WWOACYWPOPRNET-ZYNSJIGGSA-N	194.252	-1.620	30	10	AAEE	
N#C[C@H](N)CN1C2COCC1COC2	306739811	SNDVPEMUCSAGOQ-UEJVZZJDSA-N	197.238	-1.063	30	10	AAEE	
C=CCO[C@H]1OC[C@H](O)[C@H](O)[C@H]1O	306809904	SQPCRAFFYUVIQE-HSNKUXOKSA-N	190.195	-1.372	30	10	AAEE	
CC#C[C@]12NC(=O)[C@H]1COC[C@@H]2O	307206579	LEPJBMZFRXSSGI-FJXKBIBVSA-N	181.191	-1.114	30	10	AAEE	
C#C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	307656749	ZAEJKEDRBYAUHS-SLBCVNJHSA-N	188.179	-2.538	30	10	AAEE	
C#CCNCC(=O)N[C@H](CC)C(N)=O	379216683	HSRCPFHNXZVPJW-SSDOTTSWSA-N	197.238	-1.411	30	10	AAEE	
C#C[C@]1(O)CCN(C[C@@H](N)C(N)=O)C1	708166338	ZMHYJEDKXKRTBM-APPZFPTMSA-N	197.238	-2.131	30	10	AAEE	
C[C@H](O)[C@@H](O)CNC(=O)CC#N	717351451	WAQSGLKQPDRTNM-WDSKDSINSA-N	172.184	-1.242	30	10	AAEE	
C[C@@H](NC(=O)[C]1C#CNN1)C(N)=O	885201820	IDGXPXARGALLDY-SCSAIBSYSA-N	181.175	-2.423	30	10	AAEE	
C[C@@H](NN1CCOCC1)[C]1C#CNN1	885216018	BTNHTNWYVDNADT-MRVPVSSYSA-N	195.246	-1.188	30	10	AAEE	
C#C[C@@H](NN)C1=C=C(OC)N(C)N1	885375831	QDNOXKLVNUQBFI-ZCFIWIBFSA-N	180.211	-1.128	30	10	AAEE	
NN=C1C#C[C-](C(=O)NC2CC2)NN1	885614970	YWZIKAZGIFPIKM-UHFFFAOYSA-N	192.202	-1.820	30	10	AAEE	
CN(C)[C-]1N=C(N2CC(N)C2)C#CN1	885632197	AUFLCYWENZOTRV-UHFFFAOYSA-N	192.246	-1.400	30	10	AAEE	
CCN1C(=O)CN[C@H]1[C-]1NC#CN1C	885687971	UPWIKHKXJYTGOY-SECBINFHSA-N	193.230	-1.293	30	10	AAEE	
C#CCNC(=O)CN1CNNC1=O	952959731	DYTHUYSDMZEMPF-UHFFFAOYSA-N	182.183	-1.777	30	10	AAEE	
C=C(CO)C(=O)NC[C@@H](O)[C@H](C)O	1329601635	KJWZZJFZFPPLKJ-NKWVEPMBSA-N	189.211	-1.607	30	10	AAEE	
O=C[C@H](O)C(=O)N[C@@H](CO)C(=O)O	1866087688	XJFSJXCQYSMBBK-IMJSIDKUSA-N	191.139	-2.892	30	10	AAEE	
C[C@H](C#N)C(=O)N[C@@H](CN)CO	1876257993	ZRGOZCSXPFFGEA-RITPCOANSA-N	171.200	-1.418	30	10	AAEE	
C#CCNCCO[C@H]1COC[C@@H]1O	1881939405	ZHZLLWAKIVKVPT-IUCAKERBSA-N	185.223	-1.015	30	10	AAEE	
NCC#CC(=O)OCCn1cncn1	1886293856	IFXYYYPRCXRXMJ-UHFFFAOYSA-N	194.194	-1.217	30	10	AAEE	
C#CCNCC(=O)N1CC([N+](=O)[O-])C1	1888891993	LBYBLOQSOGRCTI-UHFFFAOYSA-N	197.194	-1.303	30	10	AAEE	
C#CCN(C)C(=O)C[C@@H](N)C(=O)OC	1913585247	UNVKJOCSCDHWTC-SSDOTTSWSA-N	198.222	-1.032	30	10	AAEE	
C#CCOC(=O)NC1(CO)CNC1	1918435919	XHOKJYLEKFLTEU-UHFFFAOYSA-N	184.195	-1.320	30	10	AAEE	
C[C@@H]1CN[C@@H](C(=O)NO)CN1	1923738338	VURQVOSBJFLYNA-RFZPGFLSSA-N	159.189	-1.558	30	10	AAEE	
C#C[C@@H](COC)NC(=O)C(N)=O	1923873256	HULZVFKRLOUDCV-YFKPBYRVSA-N	170.168	-1.764	30	10	AAEE	
C#CC(=O)N1CCOC[C@@H]1[C@@H](O)CO	1928568871	ZMTMOVWLISBNBJ-SFYZADRCSA-N	199.206	-1.800	30	10	AAEE	
Cc1c(C(=O)[C@H](O)C=O)nnn1C	1930774116	JZWSXZQTPUDBDO-RXMQYKEDSA-N	183.167	-1.134	30	10	AAEE	
CN(O)C(=O)[C@@H]1CNC[C@H](O)C1	1934309050	LBVLLVLYXGJIII-NTSWFWBYSA-N	174.200	-1.196	30	10	AAEE	
CN=C(NC)NCc1nc(=O)o[nH]1	1954093700	OSNRRDFDEHQORT-UHFFFAOYSA-N	185.187	-1.342	30	10	AAEE	
C[C@H](CC#N)NC(=O)C1(CO)CNC1	1956817883	VHGARTXPVCDYEO-SSDOTTSWSA-N	197.238	-1.013	30	10	AAEE	
C#CC1(O)CN(Cc2nc(=O)o[nH]2)C1	1957061771	DLYIWONHFQMESF-UHFFFAOYSA-N	195.178	-1.457	30	10	AAEE	
C#CC1(O)CN(C(=O)C2(O)CC2)C1	1963821438	AYIXRWXRYMIMJW-UHFFFAOYSA-N	181.191	-1.282	30	10	AAEE	
C#CC(CO)(CO)Nc1cnnn1C	2242273980	YXFRWHWZYPCBSL-UHFFFAOYSA-N	196.210	-1.416	30	10	AAEE	
C#CC(CO)(CO)NC(=O)C1CC1	2242275574	XEPUVBSTWPOEDI-UHFFFAOYSA-N	183.207	-1.131	30	10	AAEE	
OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/O	5131974	FQDOAQMGAIINEJ-KRAGZCSLSA-N	195.171	-3.118	30	10	AAEE	
N#CCNCC(N)=O	20056833	JJAQTYXLNDYZGG-UHFFFAOYSA-N	113.120	-1.415	30	10	AAEE	
N#CCCNC[C@@H](O)CO	78731078	QXTDKEIWJFLUDP-ZCFIWIBFSA-N	144.174	-1.157	30	10	AAEE	
C#CCN[C@@H](CN)C(=O)OC	84180425	LPJHJBHOABLYQK-LURJTMIESA-N	156.185	-1.291	30	10	AAEE	
N#CCS(=O)(=O)NC[C@@H](O)CO	85245084	IDNXWTVMUAYJEX-RXMQYKEDSA-N	194.212	-2.217	30	10	AAEE	
C#CCN[C@@H](CN)CC(N)=O	85623178	KZDGSVCSZDYZIK-ZCFIWIBFSA-N	155.201	-1.588	30	10	AAEE	
O=CC(O)(O)[C@@H](O)[C@@H](O)CO	150027884	CZPYIXRFJCDZKB-IMJSIDKUSA-N	166.129	-3.420	30	10	AAEE	
CNC(=O)[C@@H]1COCCN1CC=O	160120488	RGFGSELTLZMUEA-ZETCQYMHSA-N	186.211	-1.368	30	10	AAEE	
Cn1nnc(/C=N/n2nnnc2N)n1	218567913	VFKGYGCDCWQYHW-QHHAFSJGSA-N	194.162	-2.339	30	10	AAEE	
C#C[C@]1(CN)NC(=O)NC1=O	219847928	QJVFKHSJJLZQCM-ZCFIWIBFSA-N	153.141	-1.844	30	10	AAEE	
N#C[C@@H]1CN(C2=NCCN2)CCN1	261219343	UJCXEKXXYITCCS-SSDOTTSWSA-N	179.227	-1.257	30	10	AAEE	
O=C(/C=C\[C@@H](O)CO)C(O)O	383822562	LKXBWBOPDHWWJP-HYLWAGPFSA-N	162.141	-2.224	30	10	AAEE	
CNC(=O)CN1C#C[C-]([C@@H](C)O)N1	642827583	RDNSYADORAUBPV-ZCFIWIBFSA-N	182.203	-1.574	30	10	AAEE	
C#CCC(=O)N[C@H](C)[C@H](O)CO	698905501	XZLSBEUWZNYGIG-RNFRBKRXSA-N	171.196	-1.132	30	10	AAEE	
CN(CC=O)C(=O)c1nnn(C)n1	714613566	XQDXCQOCSZMNCW-UHFFFAOYSA-N	183.171	-1.519	30	10	AAEE	
C#C[C@@H](CO)NCCn1cncn1	718163835	JQZQEZJCOFKQGN-QMMMGPOBSA-N	180.211	-1.138	30	10	AAEE	
OC[C@@H](O)CNCC[C@H]1CO1	718614353	QUJJAPMFVDKRHN-BQBZGAKWSA-N	161.201	-1.282	30	10	AAEE	
CC(=O)C1=C=[N+](C2COC2)NN1	885288081	WJVUNCXNEQPMOG-UHFFFAOYSA-N	168.176	-1.437	30	10	AAEE	
CNC(=O)CN1C#CN[C-]1C(C)=O	885390038	DPHGHQREQGNZKD-UHFFFAOYSA-N	180.187	-1.366	30	10	AAEE	
N#CCNC(=O)CCc1nn[nH]n1	1464721221	SLMHTEJNUBJBRI-UHFFFAOYSA-N	180.171	-1.228	30	10	AAEE	
C[C@@H](CNC(=O)C(N)=O)N(C)CC#N	1734048092	HUPMNDPKWUJUSL-LURJTMIESA-N	198.226	-1.568	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@H]2CC[C@H]2N)C1	1878054309	NTONIEICYSIWFU-JGVFFNPUSA-N	194.234	-1.070	30	10	AAEE	
O=C(NO)[C@@H]1NCC[C@H](O)[C@@H]1O	1880974161	YGSQPRJJHSBNNW-LMVFSUKVSA-N	176.172	-2.425	30	10	AAEE	
CC#CC(=O)N1CC[C@@H](O)[C@H](O)C1	1882908581	ZBYXFFMIIOOUPG-HTQZYQBOSA-N	183.207	-1.036	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H](N)[C@H](C)F	1883016786	MELGIDZHUCNWEJ-XVMARJQXSA-N	188.202	-1.218	30	10	AAEE	
C#CC#CCNC(=O)[C@H](N)CCO	1883256724	YICICNTXMMGFNV-MRVPVSSYSA-N	180.207	-1.551	30	10	AAEE	
C=C[C@@H](O)CN1CC(CO)(CO)C1	1883333392	PLMSKBXCYSZDBV-MRVPVSSYSA-N	187.239	-1.180	30	10	AAEE	
C#CCNC(=O)CNC(=O)[C@H](C)ON	1887687518	PXKVDPFLZUDXQT-LURJTMIESA-N	199.210	-1.869	30	10	AAEE	
C#CC1(O)CN([C@@H](CNC)COC)C1	1917138162	NTGQQKRYQUSDKL-VIFPVBQESA-N	198.266	-1.099	30	10	AAEE	
CN=C(NC)N(C)[C@@H](C)C(N)=O	1921781724	JYMIUXJZWSPKLI-YFKPBYRVSA-N	172.232	-1.003	30	10	AAEE	
C#C[C@H](C)N1CC[C@](O)(C(N)=O)C1	1925491359	IENCRODCIAVWAP-IONNQARKSA-N	182.223	-1.070	30	10	AAEE	
C#CC(=O)N[C@H]1CN(C)C[C@H]1O	1928753204	NIEHVXDQBGQVDQ-NKWVEPMBSA-N	168.196	-1.589	30	10	AAEE	
N#C[C@@H]1CN([C@@H]2COC[C@@H]2N)CCO1	1930140927	JQIBFODVDURUPY-HRDYMLBCSA-N	197.238	-1.063	30	10	AAEE	
N#CCN1CCC(N)(C(N)=O)CC1	1933507626	OCKKMDBDPCEGTJ-UHFFFAOYSA-N	182.227	-1.211	30	10	AAEE	
C=C(C)C(=O)NC[C@@H](N)CO	1953328654	NDVBWNFJOUMNOL-ZCFIWIBFSA-N	158.201	-1.002	30	10	AAEE	
C[C@H](C=O)N1C[C@@H]2C[C@H]1[C@H](O)[C@H]2O	1954502159	JLPJVHVOVILYFK-QVWMKHDWSA-N	185.223	-1.000	30	10	AAEE	
N#CCCNC(=O)[C@]1(CO)CCNC1	1955444091	VKOFXCGFVAQQFR-SECBINFHSA-N	197.238	-1.012	30	10	AAEE	
COC(=O)C(=O)N1CCNC[C@H]1C#N	1955894905	ZWXRCMAHKROZGT-ZCFIWIBFSA-N	197.194	-1.517	30	10	AAEE	
CS(=O)(=O)N/N=C/C(=O)O	6425017	RMKGBFLJMMHGCR-DUXPYHPUSA-N	166.158	-1.394	30	10	AAEE	
NC[C@H](O)C1=CC(=O)C(=O)C=C1	36448057	WCHGCMBSJBGAKH-QMMMGPOBSA-N	167.164	-1.060	30	10	AAEE	in-vitro
CN1CCO[C@@H](CN/C(N)=N/O)C1	85791429	GZNQNANNJWEEEO-LURJTMIESA-N	188.231	-1.390	30	10	AAEE	
NCCCC(=O)NCC#CCO	219620210	ISPPIPUAZNWBJL-UHFFFAOYSA-N	170.212	-1.163	30	10	AAEE	
N#CCNC[C@@H](O)C(N)=O	228688233	XSPORLHRZXPZNB-SCSAIBSYSA-N	143.146	-2.054	30	10	AAEE	
CC#CC(=O)NC[C@@H](O)C(=O)O	232617187	VPZLHMXQMKXWCL-RXMQYKEDSA-N	171.152	-1.429	30	10	AAEE	
Cn1cncc1C=NNCC(N)=O	308415145	QKICGFWEVUAYPP-UHFFFAOYSA-N	181.199	-1.171	30	10	AAEE	
NC[C@H](O)[C@H](O)[C@@H](O)[C@H](N)C=O	379329804	GXAVXHQQZLYQMO-VANKVMQKSA-N	178.188	-3.446	30	10	AAEE	
C[C@H](N)CC#CC1=C=[N+](C)NN1	642840299	DKXFLNYETHYNIU-ZETCQYMHSA-N	165.220	-1.054	30	10	AAEE	
C[C@@H](O)/C=[N+](\[O-])CCO	687756785	ZQPGPDFLDINGDX-WEWOIACBSA-N	133.147	-1.059	30	10	AAEE	
C#CCOC(=O)[C@@H]1C[C@@H](O)CN1	706807425	OFKMIEVAUAJVFT-RQJHMYQMSA-N	169.180	-1.114	30	10	AAEE	
C=CCS(=O)(=O)N[C@H](C)C(N)=O	711092017	DWRUKEFGAYRDFS-RXMQYKEDSA-N	192.240	-1.034	30	10	AAEE	
NCC#CC(=O)N[C@@H]1CCOC1	717443775	LKUCLSJJYLGLST-SSDOTTSWSA-N	168.196	-1.146	30	10	AAEE	
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OCC#CCOC1CNC1	1934396196	PTEFDGNQNSQBPC-UHFFFAOYSA-N	141.170	-1.030	30	10	AAEE	
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CN1C#CN[C-]1CNC1CNC1	885282620	NTNWSAAKOVDMSC-UHFFFAOYSA-N	165.220	-1.509	30	10	AAEE	
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OCC#CCN1CC[C@@H]1[C@@H](O)CO	2241832745	JYEVOCHNSMWXFX-BDAKNGLRSA-N	185.223	-1.590	30	10	AAEE	
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C#CCOC1CN(C(=O)CNOC)C1	1955226835	DOQIJILXAVCONG-UHFFFAOYSA-N	198.222	-1.002	30	10	AAEE	
CC#C[C@@H](CCn1cnnn1)NN	2209126442	BLJXNMCDTNAYRJ-ZETCQYMHSA-N	180.215	-1.082	30	10	AAEE	
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C#CCOC(=O)NC(C#C)(CO)CO	2242281426	RFOOSLZJKNJERH-UHFFFAOYSA-N	197.190	-1.298	30	10	AAEE	
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C#CCC(=O)N1CCOC[C@@H]1C(N)=O	692866353	IYQMUUBUVGNBTA-SSDOTTSWSA-N	196.206	-1.278	30	10	AAEE	
CSC(=NN)C(N)=NN	705942487	ZZIXFBHOSVGLAO-UHFFFAOYSA-N	147.207	-1.148	30	10	AAEE	
N#CC1[C@@H](O)CNC[C@@H]1O	710028675	RPKWDDLXSCAETB-WDSKDSINSA-N	142.158	-1.549	30	10	AAEE	
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O=C1C#C[C](C(=O)NC2CNC2)NN1	885210401	HAEPXLUFDKTXBO-UHFFFAOYSA-N	193.186	-2.756	30	10	AAEE	
CN1C#CN[C-]1C[C-]1C#CC(=N)NN1	885541470	FQUHVXICSLXNLF-UHFFFAOYSA-N	187.206	-1.060	30	10	AAEE	
CNC1=NC#CN[C-]1C(=O)N1CCC1	885594042	XQGZPTCGBOBAKR-UHFFFAOYSA-N	191.214	-1.110	30	10	AAEE	
CC1(O)CN([C-]2N=C(CO)C#CN2)C1	885759043	YJCPCLKNNTYOKY-UHFFFAOYSA-N	194.214	-1.503	30	10	AAEE	
O=C1NCC[C@H]1/N=C1/NC#CN[C-]1F	885799569	NMWKUGHYJGLYJW-RXMQYKEDSA-N	195.177	-1.156	30	10	AAEE	
C=C[C@@H](N)C(=O)N(C)[C@@H](C)C(N)=O	1882535738	CTWZKJNNTNAJAS-NTSWFWBYSA-N	185.227	-1.168	30	10	AAEE	
C#CCOCC(=O)NC[C@@H](O)CO	1882745660	ZKGVGHNBYKZHAI-SSDOTTSWSA-N	187.195	-1.894	30	10	AAEE	
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O=C(O)C#CCNC(=O)C1(O)CC1	1889138677	ZFWFGLPDYFDABR-UHFFFAOYSA-N	183.163	-1.285	30	10	AAEE	
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O=C(CO[C@H]1CCNC1)NO	1932652220	GJPUOEGYTFMNLT-YFKPBYRVSA-N	160.173	-1.130	30	10	AAEE	
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C[C@H](NC(=O)CS)C(N)=O	84003562	HDUMISYHGKFJOT-VKHMYHEASA-N	162.214	-1.094	30	10	AAEE	
C[C@H](NCCNC(N)=O)/C(N)=N/O	132961504	YXUJIGCRYNUUMX-BYPYZUCNSA-N	189.219	-1.621	30	10	AAEE	
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C=C(C)CNC(=O)CNC(=O)CN	160372684	XQAGKPIYKAXMLR-UHFFFAOYSA-N	185.227	-1.246	30	10	AAEE	
N#CCC(=O)N(CCN)CCO	199792270	IYDFHQZLQLJYOA-UHFFFAOYSA-N	171.200	-1.320	30	10	AAEE	
OC/C(=N\O)NO	212975536	IEUREBQJBGSOKX-UHFFFAOYSA-N	106.081	-1.255	30	10	AAEE	
CC(C)(C)NC(=O)[C@H](O)[C@H](O)C=O	238099790	BZYZIGUPLJPLCL-PHDIDXHHSA-N	189.211	-1.178	30	10	AAEE	
NC(=O)c1[nH]cnc1C#CCO	238575708	CSXMORJHHFNLCB-UHFFFAOYSA-N	165.152	-1.148	30	10	AAEE	
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CN1C#CN[C-]1N1C[C@H](O)CO1	642834423	LIPKHLUYBWEKEZ-LURJTMIESA-N	168.176	-1.505	30	10	AAEE	
NCC#CC(=O)N1CC(O)(C2CC2)C1	717486236	RPDKDTFSMMLBSX-UHFFFAOYSA-N	194.234	-1.068	30	10	AAEE	
NCC#CC(=O)N[C@H]1CCC(=O)NC1	717497887	KZSVXCMHBQEZJW-ZETCQYMHSA-N	195.222	-1.657	30	10	AAEE	
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C#CC#CCNC(=O)[C@H](O)CCN	1882600518	HDRPHURTUVGGAP-MRVPVSSYSA-N	180.207	-1.551	30	10	AAEE	
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CCNC(=O)C(=O)NO	104607505	PQAKKZJSBGMLLS-UHFFFAOYSA-N	132.119	-1.372	30	10	AAEE	
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COc1nn(CCC#N)c(=O)[nH]c1=O	238437490	VUNLHVSOMTZSMV-UHFFFAOYSA-N	196.166	-1.146	30	10	AAEE	
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OC[C@H](O)[C@H](O)CC=NO	307784675	AIDWGPHOVBTWBY-UHNVWZDZSA-N	149.146	-1.449	30	10	AAEE	
CC(=O)O/C(C#N)=N/OCC(N)=O	585666002	HHJCHKSSXPCJAE-RMKNXTFCSA-N	185.139	-1.112	30	10	AAEE	
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OCC#CCn1c(O)nnc1O	717532588	XKXNZHQXHULUQZ-UHFFFAOYSA-N	169.140	-1.315	30	10	AAEE	
C#CC[C@@H](O)CNC(=N)NC(=N)N	717943140	GKQIACGYZPZYMV-RXMQYKEDSA-N	183.215	-1.622	30	10	AAEE	
C#C[C@@H](CO)N1C(=O)COCC1=O	718175865	MCGPPAOMVSLGKU-LURJTMIESA-N	183.163	-1.634	30	10	AAEE	
C#C[C@@H](CO)NCCN1CCOCC1	718176679	CVQKLVAJUDICEK-JTQLQIEISA-N	198.266	-1.098	30	10	AAEE	
O[C@H]1CC[C@H]1N1C#CNN1	885228404	MLMOKYGLWWWZCD-RITPCOANSA-N	139.158	-1.247	30	10	AAEE	
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C=C[C@H](N)C(=O)NC[C@H](O)CO	1880952374	UXIMYSOTVBPCAC-WDSKDSINSA-N	174.200	-2.031	30	10	AAEE	
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C#C[C@@H]1COCCN1[C@H](CN)C(=O)O	2209902671	NAJZROVKUMLGFZ-HTQZYQBOSA-N	198.222	-1.268	30	10	AAEE	
CC(=O)NC(N)=C1C(=O)COC1=O	2314013474	NWEUFRVQGSHPKB-UHFFFAOYSA-N	184.151	-1.581	30	10	AAEE	
N[C@@H]1C(O)=NO[C@@H]1C(=O)NO	39065614	UPYGFMGJDCNQCC-LWMBPPNESA-N	161.117	-1.911	30	10	AAEE	
C[C@H](NC(=O)[C@H](N)CS)C(=O)O	50027488	HAYVTMHUNMMXCV-IUYQGCFVSA-N	192.240	-1.167	30	10	AAEE	endogenous,in-man
O=C[C@H](O)[C@H](O)[C@H](O)CS	149413310	VKIZGCILTVKEFV-LMVFSUKVSA-N	166.198	-1.802	30	10	AAEE	
C#CC(=O)N[C@H](CC(=O)OC)C(=O)O	214193111	SWSIBDFUYSPGBG-RXMQYKEDSA-N	199.162	-1.248	30	10	AAEE	
O=C(O)C1=C(F)C(=O)[C@H](O)[C@H](O)C1	224236638	FJMFELGNOOKYMJ-NQXXGFSBSA-N	190.126	-1.011	30	10	AAEE	
O=C[C@H](O)C(=O)[C@H](O)CO	224625175	VLORFYJTOOVTFQ-IUYQGCFVSA-N	148.114	-2.532	30	10	AAEE	
C=CCNCC(=O)N1CC(O)C1	227273606	FUIVJTDSKFBYNS-UHFFFAOYSA-N	170.212	-1.035	30	10	AAEE	
CC(=O)NC[C@](C)(O)[C@H](C#N)C(N)=O	238099840	FOLGNWHGYIBTKO-SVRRBLITSA-N	199.210	-1.501	30	10	AAEE	
C[C@](O)(C=O)[C@H](O)[C@H](O)[C@@H](O)C=O	308075168	MJHBADCLTOVKAT-WNJXEPBRSA-N	192.167	-2.782	30	10	AAEE	
C#CCNC(=O)CN(CCO)OC	379406302	WAMSOQLCGYCFIN-UHFFFAOYSA-N	186.211	-1.409	30	10	AAEE	
N#CCNC(C(N)=O)C(N)=O	710087302	YBOYKGQISLCONW-UHFFFAOYSA-N	156.145	-2.561	30	10	AAEE	
C#CCC(=O)NCC(=O)NCCOC	710306931	NCBMCSCKEDLPGA-UHFFFAOYSA-N	198.222	-1.112	30	10	AAEE	
C[C-]1C#CC([C@H](O)[C-]2NC#CN2)=[C]N1	885202478	KEZHMCQVPHDACW-VIFPVBQESA-N	186.194	-1.206	30	10	AAEE	
COC1=C([C@H](C)NN)NC#CN1	885299194	WFJLABREXPKGGW-YFKPBYRVSA-N	168.200	-1.235	30	10	AAEE	
CN1C#CN(C[C@H](N)C(N)=O)[C-]1O	885449441	GYVLJSMMSLCAPT-YFKPBYRVSA-N	183.191	-2.216	30	10	AAEE	
O=C(NC[C-]1C#CON1)[C@@H]1CCCN1	885753143	OCHXSIIXEICVKF-QMMMGPOBSA-N	194.214	-1.118	30	10	AAEE	
C#CCC(=O)NC[C@](C)(N)CO	1880840715	QTAUHTBDHNTWIT-QMMMGPOBSA-N	170.212	-1.164	30	10	AAEE	
C#C[C@H](N)COCc1nnnn1C	1881940076	BOGJCURNXHHSAN-LURJTMIESA-N	181.199	-1.313	30	10	AAEE	
C#CCNCC(=O)N1C[C@@H](O)[C@H]1C	1882463209	WCYCIUKBVDROLF-HTQZYQBOSA-N	182.223	-1.199	30	10	AAEE	
Cn1nnc(C#C[C@@]2(O)CCOC2)n1	1884797862	POOJONZZZKMBNP-MRVPVSSYSA-N	194.194	-1.287	30	10	AAEE	
C[C@@H](N)C#CC(=O)NC[C@H](O)C(N)=O	1889817220	SOQLEHPGMLGEJX-RITPCOANSA-N	199.210	-2.701	30	10	AAEE	
C#C[C@H](C)CNC(=O)CNC(=O)CN	1890000665	NTSOCKCNOXAORB-ZETCQYMHSA-N	197.238	-1.553	30	10	AAEE	
C[C@H](NC(=O)C#CC(C)(C)N)C(N)=O	1902197764	MVRSSPUZFKICDP-LURJTMIESA-N	197.238	-1.283	30	10	AAEE	
C#CC[C@H](CO)NC(=O)[C@H]1CCNO1	1932863009	OZWRAQFWYOYWTB-HTQZYQBOSA-N	198.222	-1.220	30	10	AAEE	
C#CC[C@H](O)CNC(=O)C(=O)OC	1935211531	RTOHEPYNQZNEEW-LURJTMIESA-N	185.179	-1.340	30	10	AAEE	
C#C[C@@]1(O)CCN(C(=O)CCNO)C1	1956035680	PCBHPORDTJQOIT-SECBINFHSA-N	198.222	-1.048	30	10	AAEE	
C[C@H]1CNC(=NCCCNC(N)=O)N1	1956533187	OIEYPXXXHBUWSE-LURJTMIESA-N	199.258	-1.018	30	10	AAEE	
C#CC[C@@H](N)C(=O)NCC#CCCO	2209506276	PIFDWUGAXXGXBC-SECBINFHSA-N	194.234	-1.161	30	10	AAEE	
CCNC(=O)CN[C@H](C)/C(N)=N/O	70605444	XWIFGOHHDJUIJH-RXMQYKEDSA-N	188.231	-1.153	30	10	AAEE	
COCCN/C(N)=N/N	82955410	IEHRMPGZUYSDNZ-UHFFFAOYSA-N	132.167	-1.589	30	10	AAEE	
CS(=O)(=O)CC[C@@H](O)C=O	84991209	CCXQJPCHYONTSN-RXMQYKEDSA-N	166.198	-1.019	30	10	AAEE	
CN(CCC#N)C[C@H](N)C(N)=O	127880797	IZELOPKPCRTUBP-LURJTMIESA-N	170.216	-1.356	30	10	AAEE	
C#CN[C@@H](CCC(N)=O)C(N)=O	220769976	GJZITBNTQUDBGI-YFKPBYRVSA-N	169.184	-1.714	30	10	AAEE	
Cn1ccc(C(=O)NC/C(N)=N/O)n1	231916445	QHVRSOUPSZASCR-UHFFFAOYSA-N	197.198	-1.104	30	10	AAEE	
N#C[C@H]1NC(=O)C(=O)N[C@H]1C#N	238649815	XAXWRHKAZGJNGU-ZXZARUISSA-N	164.124	-1.983	30	10	AAEE	
OC[C@H](O)C#CC#C[C@@H](O)CO	238706533	ULFPKVVBULYLHI-HTQZYQBOSA-N	170.164	-2.300	30	10	AAEE	
O=C[C@H](O)/C(=C\F)[C@@H](O)[C@@H](O)CO	255971913	FLTGKRAXBIHWTK-COYDPUSNSA-N	194.158	-1.886	30	10	AAEE	
N#C[C@@H](N)Cn1c(O)nccc1=O	260990991	TYVKKBLYXKNNBW-RXMQYKEDSA-N	180.167	-1.200	30	10	AAEE	
COC(=O)C1=CC(=O)C[C@@H](O)[C@@H]1O	306433747	XUMJBGNBDTZIHW-RNFRBKRXSA-N	186.163	-1.220	30	10	AAEE	
N#C[C@@H]1O[C@H](O)[C@H](O)[C@H]1O	306494353	BCGLMPXVLIILJG-KLVWXMOXSA-N	145.114	-2.051	30	10	AAEE	
C[C@H](C#N)C(=O)N[C@@H]1CONC1=O	307168361	VAWJFUVNQYKLMV-RFZPGFLSSA-N	183.167	-1.308	30	10	AAEE	
C[C@H]1OCC(=O)N[C@@H]1C(=O)NO	307373845	SSXFTZOEEZIVFW-WUJLRWPWSA-N	174.156	-1.605	30	10	AAEE	
ON=C1CO[C@@H]2[C@@H](O)CO[C@@H]12	307883691	UXDJIXLTQHFBML-HCWXCVPCSA-N	159.141	-1.025	30	10	AAEE	
C[C@@H](O)C(=O)NC[C]1C#CNN1	642835069	RXHUAYHIHWCOEF-RXMQYKEDSA-N	168.176	-1.916	30	10	AAEE	
C#CCCOC(=O)[C@H]1CNC(=O)CN1	706574328	UVDVZMVVVVFZKF-SSDOTTSWSA-N	196.206	-1.359	30	10	AAEE	
CCN1C(=O)[C@H](C)N[C@H]1[C]1NC#CN1	885210920	QTFXXSUXVIVKJD-POYBYMJQSA-N	193.230	-1.247	30	10	AAEE	
CC[C@@H]1C(=O)NN[C@@H]1[C-]1C#CN(C)N1	885688179	NZJVJJRHPVPZBN-XPUUQOCRSA-N	193.230	-1.042	30	10	AAEE	
OC[C@@H]1CN(C[C-]2C#CON2)CCO1	885892496	RVEIRDIJIBNSPC-VIFPVBQESA-N	197.214	-1.293	30	10	AAEE	
C=C[C@@](C)(O)C(=O)N[C@H](C#N)CO	1118770467	MRUCNDUMRBBYCH-HTRCEHHLSA-N	184.195	-1.076	30	10	AAEE	
N#CCNC(=O)[C@H]1CCNC1=O	1464725944	ZVSNRBGFYIJJOW-YFKPBYRVSA-N	167.168	-1.238	30	10	AAEE	
C#C[C@@H](CO)NC(=O)C[C@@H](C)O	1881247577	SCIUJYAVVLPLFA-RQJHMYQMSA-N	171.196	-1.132	30	10	AAEE	
C=C[C@@H](O)CNCc1nc(=O)o[nH]1	1883343846	STZFGZGPDBXPBI-RXMQYKEDSA-N	185.183	-1.001	30	10	AAEE	
OC[C@@H]1[C@H](O)[C@H](O)CN1C[C@H]1CO1	1883964358	IQLZXPJHYDIUNE-OSMVPFSASA-N	189.211	-2.217	30	10	AAEE	
C[C@@H](C(N)=O)N(C)CC(=O)NCC#N	1892478541	RGDIGMHAXAHTLF-LURJTMIESA-N	198.226	-1.568	30	10	AAEE	
C#C[C@H](NC)[C@H](O)c1nnnn1CC	1892639520	JXYMQPSXFPRRHB-BQBZGAKWSA-N	195.226	-1.052	30	10	AAEE	
CC#CCCN1C[C@H](O)[C@H](O)[C@@H]1CO	1899710959	UDRIMVHJUXRFFA-LPEHRKFASA-N	199.250	-1.202	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@H]2CC[C@@H]2N)C1	1905521843	NTONIEICYSIWFU-YUMQZZPRSA-N	194.234	-1.070	30	10	AAEE	
CC(C)(C=O)N1CC(O)(C(N)=O)C1	1915320513	URDZTRJPGVSTNC-UHFFFAOYSA-N	186.211	-1.504	30	10	AAEE	
C#CC1(O)CN(C[C@@H](N)CO)C1	1917108950	GUEWVGJOYPZZIN-SSDOTTSWSA-N	170.212	-2.014	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@H]2CCNO2)C1	1917141853	XFUAPJPQTOZDLB-SSDOTTSWSA-N	196.206	-1.514	30	10	AAEE	
C#CCN(C)C1=NC[C@H](CO)N1	1923839747	QMPOVDOIGPFHIF-SSDOTTSWSA-N	167.212	-1.129	30	10	AAEE	
C#CC[C@@H](N)C(=O)NC[C@@H](O)CF	1930543025	HZLAAMSOBXJDPG-NKWVEPMBSA-N	188.202	-1.216	30	10	AAEE	
NCC#CC(=O)N1CC[C@@H](C(=O)O)O1	1932846504	YEHNIMMXWSYHFK-LURJTMIESA-N	198.178	-1.434	30	10	AAEE	
C#CCN[C@@H]1CN(CCOC)C[C@H]1O	1935154673	WEVHILKGRCBGON-NXEZZACHSA-N	198.266	-1.099	30	10	AAEE	
N#CCNC(=O)CCON	1935249736	UNGHPPQCARPCAZ-UHFFFAOYSA-N	143.146	-1.093	30	10	AAEE	
C#C[C@@H](N)[C@@H](O)CCS(C)(=O)=O	1951588418	GYBKFAIWTYDNQB-RQJHMYQMSA-N	191.252	-1.258	30	10	AAEE	
N#CCS(=O)(=O)N(O)CC(=O)O	1953610563	RRKAZCCVSBSORP-UHFFFAOYSA-N	194.168	-1.384	30	10	AAEE	
C[C@H](C=O)N1C[C@H]2C[C@H]1[C@H](O)[C@@H]2O	1954502163	JLPJVHVOVILYFK-ZEBDFXRSSA-N	185.223	-1.000	30	10	AAEE	
N#C[C@@H](NCCCO)[C@@H]1COCCN1	1956988823	BOZKZHLHYNODEV-BDAKNGLRSA-N	199.254	-1.161	30	10	AAEE	
CS(=O)(=O)CCN/C(N)=N/N	82955391	IBHAAHXNPNFHID-UHFFFAOYSA-N	180.233	-2.191	30	10	AAEE	
C#CC(=O)N1CC(N)C1	83635220	JOVMSFVKEADOEL-UHFFFAOYSA-N	124.143	-1.211	30	10	AAEE	
N#CCN(CC#N)C[C@H](N)C(=O)O	83832386	IKWVYZKMQJLUMC-LURJTMIESA-N	182.183	-1.253	30	10	AAEE	
COC(=O)CS(=O)(=O)CC=O	85352267	WILQUQBDYCWQRR-UHFFFAOYSA-N	180.181	-1.227	30	10	AAEE	
C=CCNCC(=O)NCCC(N)=O	86139128	VSEHPIVBRXOYFD-UHFFFAOYSA-N	185.227	-1.246	30	10	AAEE	
C[C@H](C=O)CN1CC(=O)NCC1=O	108336859	VJPAFYBAUYDSTP-LURJTMIESA-N	184.195	-1.220	30	10	AAEE	
O=S(=O)(OCCO)OCCO	114423931	LRAKVEVOONLDGD-UHFFFAOYSA-N	186.185	-1.751	30	10	AAEE	
CC(=O)NC1=CC(=O)[C@H]2O[C@@H]2C1=O	135680757	SVPVFHOMNSKSOU-HTQZYQBOSA-N	181.147	-1.074	30	10	AAEE	
O=CCN1CCNS1(=O)=O	213856142	WCOKGVIERMWBLM-UHFFFAOYSA-N	164.186	-1.665	30	10	AAEE	
C#CC[C@@H](N)C(=O)N1CC(O)C1	227272742	RNVPAZZVNKFUTA-SSDOTTSWSA-N	168.196	-1.460	30	10	AAEE	
COC[C@@H](CCO)N/C(N)=N/N	228424107	DIOOULHUJVIHHS-RXMQYKEDSA-N	176.220	-1.838	30	10	AAEE	
C#C[C@H](C)NC(=O)[C@@H]1C[C@@H](O)CN1	229154607	FZXRLLDVNSNSJU-RNJXMRFFSA-N	182.223	-1.153	30	10	AAEE	
NC(=O)CCCCNC/C(N)=N/O	230071356	XZGHQCSLYZLRFU-UHFFFAOYSA-N	188.231	-1.022	30	10	AAEE	
CN/C(=N/N)NCCCCC(N)=O	230108093	JJOYABXFZYKNCW-UHFFFAOYSA-N	187.247	-1.319	30	10	AAEE	
O=CC(O)(O)[C@@H](O)CO	238707294	LMTZCZQVELULSG-VKHMYHEASA-N	136.103	-2.781	30	10	AAEE	
C#C[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	307420062	ZAEJKEDRBYAUHS-SHGPDSBTSA-N	188.179	-2.538	30	10	AAEE	
C/C(=N\O)[C@@H]1OC(=O)[C@H](O)[C@H]1O	307610199	FMSJCPFRHSYBJM-BLUHBMDHSA-N	175.140	-1.516	30	10	AAEE	
C=CCOCCNC(N)=NN	307879233	PXGZMSOMWRAFGM-UHFFFAOYSA-N	158.205	-1.033	30	10	AAEE	
C=C[C@H](CO)NC(=O)NCCO	308088493	QZGBUKUPOVGDIF-ZCFIWIBFSA-N	174.200	-1.175	30	10	AAEE	
C#CC[C@H](N[C@@H]1CCOC1=O)C(N)=O	308507649	GXJBHIUOGUAYMF-NKWVEPMBSA-N	196.206	-1.231	30	10	AAEE	
ON=C1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	388502450	MWDCGLPMSADCKO-FSIIMWSLSA-N	177.156	-2.336	30	10	AAEE	
CC(C)(CN)NC(=O)[C-]1C#CON1	642853852	PCZVNQYNNJZYCO-UHFFFAOYSA-N	182.203	-1.132	30	10	AAEE	
C[C@H](CNC(=O)C#CCN)C(=O)O	717443372	IFXVUCHULNPTAN-ZCFIWIBFSA-N	184.195	-1.215	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H]1CCCN1	718141799	PTHKPEFOCHJPJC-JGVFFNPUSA-N	182.223	-1.151	30	10	AAEE	
C#C[C@@H](CO)N1C[C@H](O)CC1=O	718212426	XPZWNSMZFTXOJM-NKWVEPMBSA-N	169.180	-1.426	30	10	AAEE	
N[C@H](C1=[C]NC#CN1)C1=C=NNN1	885197908	VCOXLKMBASOCNS-SSDOTTSWSA-N	175.175	-2.354	30	10	AAEE	
N[C@@H](C[C]1NC#CN1)[C@@H]1COCCO1	885216941	SAQYJNJDYGHZPJ-YUMQZZPRSA-N	196.230	-1.280	30	10	AAEE	
CN1C#C[C-](CN2C[C@H](O)CO2)N1	885427761	MWDQEKWHQPQZTF-QMMMGPOBSA-N	182.203	-1.463	30	10	AAEE	
CN1C#CN[C-]1N1C[C@@H](O)[C@H](O)C1	885428043	XFWJJZSEWMHQAI-RNFRBKRXSA-N	182.203	-2.076	30	10	AAEE	
CN1C#CN[C-]1CN[C@@H]1COC[C@H]1O	885850540	YPDJTKGCQOLOSU-HTQZYQBOSA-N	196.230	-1.721	30	10	AAEE	
CN1C(=O)NN[C@H]1CNC(=O)CC#N	953028864	SXHIRYYEDMZFAS-RXMQYKEDSA-N	197.198	-1.498	30	10	AAEE	
C#C[C@H](CO)NC(=O)C(=O)NC1CC1	1351023472	LXPLNEVLHSOZDD-ZCFIWIBFSA-N	196.206	-1.625	30	10	AAEE	
C#C[C@H](C)NC(=O)[C@H](N)CO	1880373251	ITDPQRDILQPHKY-NTSWFWBYSA-N	156.185	-1.556	30	10	AAEE	
C#CCOC1CN(C[C@@H](O)CN)C1	1881806850	AHHVSHGISYMFDN-QMMMGPOBSA-N	184.239	-1.360	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@H]1CCNC1=O	1882537624	ZTSQJGPJKMNWSW-WDSKDSINSA-N	183.211	-1.496	30	10	AAEE	
NC(=O)NC(=O)CN1CC(=NO)C1	1883371872	GIBDAERBYYDKCI-UHFFFAOYSA-N	186.171	-1.673	30	10	AAEE	
NCC#CCOCCN1CCNC1=O	1884823921	UNTUQLZZGVWVNH-UHFFFAOYSA-N	197.238	-1.010	30	10	AAEE	
C=C[C@H](O)[C@@H](N)CS(C)(=O)=O	1886373073	RGUVDLPBGQDWNX-WDSKDSINSA-N	179.241	-1.095	30	10	AAEE	
CN=C(NC)N1CC[C@@](O)(CO)C1	1921788441	UPYWUKPAKAUTMX-QMMMGPOBSA-N	187.243	-1.379	30	10	AAEE	
Cn1cnc(NC(=O)C#CCN)n1	1929099992	YJWONOBSEYEWAG-UHFFFAOYSA-N	179.183	-1.284	30	10	AAEE	
C#CCN[C@H](C)CS(N)(=O)=O	1932517982	BXAARWQUSCQXEG-ZCFIWIBFSA-N	176.241	-1.114	30	10	AAEE	
N#C[C@H]1CNC[C@H]1[C@H](O)CO	1953267456	SJRJHOMZIWDUJQ-RRKCRQDMSA-N	156.185	-1.301	30	10	AAEE	
C#CC1CN(C(=O)[C@@H](N)[C@@H](C)O)C1	1954249914	KSQSWIBGMVJSSJ-SVRRBLITSA-N	182.223	-1.214	30	10	AAEE	
N#C[C@]1(NCCO)CCNC(=O)C1	1954483293	CLFYSHSYJIMRAR-QMMMGPOBSA-N	183.211	-1.259	30	10	AAEE	
C#CC(=O)N[C@@H]1C[C@H]2C[C@H]1[C@H](O)[C@H]2O	1954954022	FOUZNZFOQSXZMI-CYZASJMISA-N	195.218	-1.134	30	10	AAEE	
C=C(CO)CN1C[C@@H]2C[C@H]1[C@@H](O)[C@@H]2O	1955549198	NRVONEZPYMWHAC-AXTSPUMRSA-N	199.250	-1.039	30	10	AAEE	
C#CC#CCNC(=O)[C@H](N)CC(N)=O	1957136857	QAODSTIZHPZEKO-SSDOTTSWSA-N	193.206	-2.058	30	10	AAEE	
C=C1C[C@@H]1C(=O)NC[C@@H](N)CO	2208660080	JSUYGNDNCWBWOW-RQJHMYQMSA-N	170.212	-1.002	30	10	AAEE	
C=C(CCN)CN=c1nnc(=N)[nH][nH]1	2209561479	WAPZAMJTCWTGPJ-UHFFFAOYSA-N	195.230	-1.582	30	10	AAEE	
O=C[C@@H]1CO[C@@H]2CNC[C@H]2O1	2241259221	JNFQFUGSKQHLHU-FSDSQADBSA-N	157.169	-1.059	30	10	AAEE	
N#C[C@](CN)(CF)NCCO	2241266062	FRUQMWFHIODQBH-ZCFIWIBFSA-N	161.180	-1.241	30	10	AAEE	
C#CCN1CC2(CNC2)OCC1=O	2242222972	AJSKBEMOBJWODW-UHFFFAOYSA-N	180.207	-1.180	30	10	AAEE	
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C#CC[C@@H](O)CN=c1[nH]c(=N)n(C)[nH]1	1892905697	RUWIDBOMJYNCAM-ZCFIWIBFSA-N	195.226	-1.554	30	10	AAEE	
C#CCN(C)[C@H]1CNS(=O)(=O)C1	1923944580	VPAJUVSMZYLLCU-ZETCQYMHSA-N	188.252	-1.147	30	10	AAEE	
C#CCNC(=O)CN1CCOCCN1	1928883164	YIPIDPKCZDFHHT-UHFFFAOYSA-N	197.238	-1.427	30	10	AAEE	
N#C[C@H]1CN(C(=O)[C@@H](N)CO)CCO1	1931760443	JOMWFFWSWQYFGY-BQBZGAKWSA-N	199.210	-1.943	30	10	AAEE	
C#CCC(=O)N1CCNC[C@H]1CO	1931911539	AVJFEEFMXBHHHG-QMMMGPOBSA-N	182.223	-1.198	30	10	AAEE	
C#CCN(CCOC)C[C@@H](O)CO	1932556529	OGLCDBKURRQCDK-SECBINFHSA-N	187.239	-1.079	30	10	AAEE	
N#CCNC(=O)C(=O)NCCN	1953754002	GEWAYMHRANFXIZ-UHFFFAOYSA-N	170.172	-2.299	30	10	AAEE	
C#CC1(F)CN([C@H]2CNC[C@@H]2O)C1	1954084609	LCGGMMCPKSVDTH-YUMQZZPRSA-N	184.214	-1.024	30	10	AAEE	
C#CCN(CC#N)C(=O)[C@@H](N)[C@@H](C)O	1957356172	KUTVLYZMAHQVSN-SFYZADRCSA-N	195.222	-1.320	30	10	AAEE	
C#C[C@H]1COCCN1C[C@H](N)C(N)=O	2209902768	NXIXKQAHQNMTLL-YUMQZZPRSA-N	197.238	-1.867	30	10	AAEE	
C[C@@H](O)[C@H](O)C[C@@H](O)C=O	33753208	GNTQICZXQYZQNE-HSUXUTPPSA-N	148.158	-1.322	30	10	AAEE	in-vitro
C[C@@H](CO)NCC(=O)NCC#N	35604250	UQSMXLQZQUPMQS-LURJTMIESA-N	171.200	-1.403	30	10	AAEE	
NC(=O)[C@H](S)O[C@H](S)C(N)=O	59539478	SYRPUFUUIMKGPX-ZXZARUISSA-N	196.253	-1.515	30	10	AAEE	
C[C@@H](CCO)NCC(=O)NCC#N	133030776	OJLLQWRLBNGXMA-ZETCQYMHSA-N	185.227	-1.013	30	10	AAEE	
NO[C@@H]([C@@H](O)C=O)[C@H](O)CO	143986302	RRDQRNQSCAKZKZ-LMVFSUKVSA-N	165.145	-2.842	30	10	AAEE	
C[C@H]1N/C(=N\C#N)N(N)C1=O	238483865	NKBGGZQLHARSTN-GSVOUGTGSA-N	153.145	-1.483	30	10	AAEE	
O=C[C@@H](O)[C@H]1OC(=O)C(=O)C1=O	238691910	UUSDQOZPHIHNMT-DUZGATOHSA-N	172.092	-2.390	30	10	AAEE	
N#C[C@@]1(NC(=O)CO)CCOC1	306151025	BISRWWZOVNSPOY-ZETCQYMHSA-N	170.168	-1.222	30	10	AAEE	
C=C[C@@]1(O)[C@@H](O)[C@H](O)CO[C@H]1O	307207539	MPUGJMDAIASMBE-XZBKPIIZSA-N	176.168	-2.026	30	10	AAEE	
N/C(=N\O)N[C@H]1CCNC(=O)CC1	307529494	LVLPSQJNTSSKGQ-RXMQYKEDSA-N	186.215	-1.051	30	10	AAEE	
C#CCNCCN1C(=O)CNC1=O	308411349	ONQGRBHPAPCZQC-UHFFFAOYSA-N	181.195	-1.239	30	10	AAEE	
C=CCN(CCO)[C@@H](CN)C(=O)O	382538692	RZYKQGBGFCKQRK-ZETCQYMHSA-N	188.227	-1.121	30	10	AAEE	
CCC/N=C/[C@H](O)[C@H](O)[C@@H](O)CO	388801681	OUUBPHWRWRWNPW-IEJQGEJBSA-N	191.227	-1.458	30	10	AAEE	
C#CCOC(=O)[C-]1NC#CN=C1N	642816929	TYRBIAARBBULAB-UHFFFAOYSA-N	176.155	-1.426	30	10	AAEE	
C#CC[C@H](N)C(=O)Cc1nnnn1C	698431559	UNOOHGQPILGYTC-LURJTMIESA-N	193.210	-1.328	30	10	AAEE	
CC#CC(=O)N[C@H](C)[C@@H](O)CO	698902387	MYRFCTBSFUKWIP-RQJHMYQMSA-N	171.196	-1.132	30	10	AAEE	
C=C[C@@H](CO)N[C@@H]1CC(=O)N(C)C1=O	717544015	PRDJZHMODDSSPC-NKWVEPMBSA-N	198.222	-1.120	30	10	AAEE	
C#C[C@H](CO)NC[C@H]1CN(C)CCO1	718178195	MQFODYUBPIIZED-ZJUUUORDSA-N	198.266	-1.099	30	10	AAEE	
C#C[C@H](CO)N1C[C@@H](C(=O)O)CC1=O	718202141	RWLRAAUPNSBZGA-NKWVEPMBSA-N	197.190	-1.086	30	10	AAEE	
CC1=CC(=O)N(C[C]2C#CNN2)C1=O	885205757	POXCDKGSUSLPRU-UHFFFAOYSA-N	190.182	-1.098	30	10	AAEE	
NC(=O)NC(=O)C[N+]1=C=C(N)NN1	885449207	SGZOKYVAOFADID-UHFFFAOYSA-O	185.167	-3.314	30	10	AAEE	
NOC[C-]1N/C(=C2\C#CC#CN2)NO1	885589562	MFAQVXHUTKVYLJ-VURMDHGXSA-N	191.170	-1.773	30	10	AAEE	
C#C[C@H]1CCN1C(=O)[C@@H](O)CCN	1882594174	KLIXHCWDLWZTBX-YUMQZZPRSA-N	182.223	-1.070	30	10	AAEE	
CO[C@@H]1C[C@@H]1NC(=O)C(=O)NCC#N	1887340455	URPWOVQAYSXLHB-NTSWFWBYSA-N	197.194	-1.470	30	10	AAEE	
CN(CC(CO)CO)C[C@H]1CO1	1930659908	OCNRSXYFYLWUIN-QMMMGPOBSA-N	175.228	-1.082	30	10	AAEE	
C#CCOCCONCC(N)=O	1930871925	VNBZOCRDZQFZPA-UHFFFAOYSA-N	172.184	-1.357	30	10	AAEE	
CC#CCN(C)C[C@@]1(O)CNC[C@H]1O	1935272311	QTZUWYRZICXYJW-ZJUUUORDSA-N	198.266	-1.363	30	10	AAEE	
C#CC(=O)N[C@@H]1C[C@H](O)C[C@H]1O	1953618022	OCLGYDSRXVGTLU-RRKCRQDMSA-N	169.180	-1.380	30	10	AAEE	
C=C(C)C(=O)NCC(O)(CO)CO	1954139211	YOLCOVHIVJUSGL-UHFFFAOYSA-N	189.211	-1.606	30	10	AAEE	
N#C[C@H](N)C(=O)O	5112493	RQMFZXWHCJWDQQ-REOHCLBHSA-N	100.077	-1.078	30	10	AAEE	in-vitro
CC1=CC(=O)[C@@H](O)[C@H](O)[C@H]1O	34060529	CAXBOMPNPYMGKO-RRKCRQDMSA-N	158.153	-1.402	30	10	AAEE	
CC[C@H](N[C@H](C)C(N)=O)/C(N)=N/O	70605630	FPGPELOQVRXLAN-UHNVWZDZSA-N	188.231	-1.025	30	10	AAEE	
N/N=C(/N)NC[C@@H]1CCC(=O)N1	82956019	YDRNZFXSSKCKGQ-BYPYZUCNSA-N	171.204	-1.957	30	10	AAEE	
NNOC(=O)CCn1cccnc1=O	85497298	BFAKXYXQUWVRDO-UHFFFAOYSA-N	198.182	-1.445	30	10	AAEE	
CC#CCNC(=O)C(=O)NCC#N	167962439	LVMKRJPDAWPPSO-UHFFFAOYSA-N	179.179	-1.234	30	10	AAEE	
CNC(=O)[C@H]1CCCN(/C(N)=N/N)C1	232290615	HFDKQKHFJVOVAA-LURJTMIESA-N	199.258	-1.367	30	10	AAEE	
C#CCCC(=O)NC[C@H](O)C(=O)O	236527635	VGQRDXPMXMEOKE-LURJTMIESA-N	185.179	-1.039	30	10	AAEE	
CO/N=C1/CN[C@@H]1CN	238336738	BAXDBLOCICBWHD-NHUTWFAYSA-N	129.163	-1.081	30	10	AAEE	
NN=C/N=N\C(N)=NN	307804852	DOHVUTPLBAHEJZ-VHARFBHJSA-N	129.127	-1.471	30	10	AAEE	
CC(C)(N)C(=O)NC[C]1C#CNN1	642841536	DEQQUOCSSCRHRX-UHFFFAOYSA-N	181.219	-1.559	30	10	AAEE	
C#C[C@@H](CO)NC(=O)C1=C=NSN1	642871527	VNARPBSZDUKEJR-YFKPBYRVSA-N	197.219	-1.183	30	10	AAEE	
CNC(=O)C([N+](=O)[O-])[N+](=O)[O-]	687806536	GWVHPFXLHYVREP-UHFFFAOYSA-N	163.089	-1.388	30	10	AAEE	
C#CCC(=O)N1C[C@H](O)C[C@@H]1C(N)=O	710266553	LMGOXIRCPDCJOQ-RNFRBKRXSA-N	196.206	-1.543	30	10	AAEE	
CN1C#CN[C-]1C[C@H](O)[C]1NC#CN1	885206193	HAAUKVJSGFLVCO-ZETCQYMHSA-N	190.206	-1.719	30	10	AAEE	
N/N=C/C1=C=[N+](CC(=O)O)NN1	885305082	QFONNFWLCMFHSA-LREOWRDNSA-O	170.152	-2.396	30	10	AAEE	
C#C[C@@H](C)OC(=O)C1=C=[N+](C)NN1	885365639	BHCSEAOUGZZUCS-ZCFIWIBFSA-N	180.187	-1.230	30	10	AAEE	
C[C@@H](N)C1=N/C(=C2/C#CNN2C)ON1	885615488	VPKKCHJLQBAJCQ-KITRQZPWSA-N	193.210	-1.153	30	10	AAEE	
CN1C#C/C(=C2/C[C@H](C(=O)O)ON2)N1	885743307	SEWKIPIRLJBFAL-WEWAHIQMSA-N	195.178	-1.013	30	10	AAEE	
C=C[C@H](O)C(=O)NC[C@@H]1CNC(=O)C1	1629960294	IJCWZUGQPYUWFA-BQBZGAKWSA-N	198.222	-1.214	30	10	AAEE	
C#CC(=O)NC[C@](C)(N)CO	1880252979	BBQQIGNUCHEWQM-ZETCQYMHSA-N	156.185	-1.555	30	10	AAEE	
NC[C@H](O)C(=O)NCC#CC(=O)O	1881773940	INQXKQXXBBTNCT-YFKPBYRVSA-N	186.167	-2.490	30	10	AAEE	
C#C[C@@]1(OC[C@H](O)CO)CCNC1	1881938679	SRJRAIAXYWPUMA-RKDXNWHRSA-N	185.223	-1.279	30	10	AAEE	
NCC#CC(=O)N1C[C@H]2C[C@@H](O)[C@H]1C2	1884623555	DACLDQQZBQPBAA-IWSPIJDZSA-N	194.234	-1.070	30	10	AAEE	
C#CC1(OC(=O)[C@H](N)CC(N)=O)CC1	1884797282	WYDRKHQCBIOMPB-ZCFIWIBFSA-N	196.206	-1.102	30	10	AAEE	
C#CCONC(=O)[C@H](C)N1CC(N)C1	1887433381	OOOXXFJVRLSQFG-ZETCQYMHSA-N	197.238	-1.301	30	10	AAEE	
C[C@@H]1[C@H](O)CCN1C(=O)C#CCN	1914418719	IEYUTQZAGNIWGV-HTQZYQBOSA-N	182.223	-1.070	30	10	AAEE	
C#C[C@]1(O)CCN([C@H]2CNC[C@H]2O)C1	1928983890	HGTIFJJWBYAIJW-AEJSXWLSSA-N	196.250	-1.611	30	10	AAEE	
Cn1ncnc1C(=O)[C@](C)(O)C=O	1929125440	XSGNPARTUJJFBW-SSDOTTSWSA-N	183.167	-1.052	30	10	AAEE	
C#CCC(=O)N[C@H](COC)C(N)=O	1932161199	GSKVCGVEMJBYAI-ZCFIWIBFSA-N	184.195	-1.374	30	10	AAEE	
NC[C@H](S)[C@H](O)CO	1951805667	NVWHGXGBUUKCMK-DMTCNVIQSA-N	137.204	-1.403	30	10	AAEE	
C#CCONC(=O)C1CC(O)(CN)C1	1954984628	OPXGWGLPLVGAMI-UHFFFAOYSA-N	198.222	-1.233	30	10	AAEE	
C#CC(=O)N1CC[C@H](N2CC(O)C2)C1	1955293423	IGPWVZBXYVLGKG-QMMMGPOBSA-N	194.234	-1.103	30	10	AAEE	
C#CC(=O)N1C[C@H]2C[C@H](O)[C@H](O)[C@H]1C2	1957059600	DBPSLGDRDQITNO-BDNRQGISSA-N	195.218	-1.038	30	10	AAEE	
CC#CC(CO)(CO)OCCN	2242359886	HEKBBUXKZSAFMC-UHFFFAOYSA-N	173.212	-1.292	30	10	AAEE	
C[C@@H](O)CN/C(N)=N/[N+](=O)[O-]	31924258	YSYLKPWBYGXZQE-GSVOUGTGSA-N	162.149	-1.537	30	10	AAEE	
C#CCNC(=O)CN[C@@H](C)C(=O)O	35388779	WYPCNZIEULQJEI-LURJTMIESA-N	184.195	-1.202	30	10	AAEE	
N[C@@H](C(=O)NO)[C@@H](O)C(=O)O	39038376	SYNLWYRFELYJLY-JCYAYHJZSA-N	164.117	-2.735	30	10	AAEE	
CN(CC(=O)NC1CC1)/C(N)=N/O	52834407	ZVSOSHJUOXPKTF-UHFFFAOYSA-N	186.215	-1.099	30	10	AAEE	
C[C@@](O)(CO)CNCC#N	85253675	FCRWZDJQBUPGJE-LURJTMIESA-N	144.174	-1.157	30	10	AAEE	
C#CCCN[C@H](CN)CC(N)=O	125221735	WTPXMJKEANZHIA-ZETCQYMHSA-N	169.228	-1.198	30	10	AAEE	
C[C@H](N=C(N)N)[C@H](N)C(=O)O	141516107	KVMBYCOEANMYOZ-HRFVKAFMSA-N	160.177	-1.940	30	10	AAEE	
N#CC(CO)([N+](=O)[O-])[N+](=O)[O-]	144949779	XQSZUIXPUHOIBN-UHFFFAOYSA-N	161.073	-1.248	30	10	AAEE	
N/N=C(\N)NC1CCS(=O)CC1	229237241	SLGMSJAYXNHYCU-UHFFFAOYSA-N	190.272	-1.325	30	10	AAEE	
CC#CCCNC[C@H](N)C(N)=O	232462103	QVANRDKLYHRWGN-ZETCQYMHSA-N	169.228	-1.198	30	10	AAEE	
CC(=O)[C@H](O)[C@@H](O)[C@@H](O)C=O	238065799	MKKWPESNDMZCAX-ZLUOBGJFSA-N	162.141	-2.143	30	10	AAEE	
N#Cc1ncn([C@H](CN)C(=O)O)n1	301036858	ULCDKVXNGLICTL-SCSAIBSYSA-N	181.155	-1.266	30	10	AAEE	
N#C[C@@H]1CNC[C@@H]1NC(=O)CC(N)=O	306630773	MPXMUYAZAGHKSG-RITPCOANSA-N	196.210	-1.910	30	10	AAEE	
C/N=C(\NC)N[C@@H](C)c1nc(=O)[nH][nH]1	306983197	SMPMTYIKKYWQPB-BYPYZUCNSA-N	198.230	-1.046	30	10	AAEE	
C=C1[C@H](O)[C@H](O)[C@H](O)[C@H]1NC(C)=O	307756274	HLKVTDNDMSAXAI-HSNKUXOKSA-N	187.195	-1.856	30	10	AAEE	
C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CC=O	379337969	AZRCTKBJVJAFFN-ZTYPAOSTSA-N	178.184	-1.961	30	10	AAEE	
N[C@@H]1N[C@H](S)[C@@H]2NCN[C@@H]2N1	585664504	QDRYZGBFNPQIFJ-AIHAYLRMSA-N	175.261	-2.478	30	10	AAEE	
C=C[C@@H](O)C(=O)NC[C@@](C)(O)CO	614299884	VZJISSQKYXYTSP-HTRCEHHLSA-N	189.211	-1.607	30	10	AAEE	
C[C@H](O)C#Cc1nnnn1C	642818222	IBCUGPJDTPAZMM-YFKPBYRVSA-N	152.157	-1.058	30	10	AAEE	
CC(C)(O)C(=O)NC[C-]1C#CON1	642835082	SLVYEODYJSZXFQ-UHFFFAOYSA-N	183.187	-1.099	30	10	AAEE	
N#C[C@H]1CN(C(=O)CON)CCO1	708763747	UAIGIZGGUYCARC-LURJTMIESA-N	185.183	-1.372	30	10	AAEE	
C/N=C(/NN)N[C@]12COC[C@H]1C2	717998558	ICIYPEFSGQMHLZ-IYSWYEEDSA-N	170.216	-1.186	30	10	AAEE	
C#C[C@H](CO)N=C1NC(=O)C(=O)N1	718137253	PEJUUMNPROFZFU-SCSAIBSYSA-N	181.151	-2.418	30	10	AAEE	
C[N+]1=C=C([C@@]2(C)O[C@@H]2C#N)NN1	885273532	AXXHKAXCVACFSY-RNFRBKRXSA-N	165.176	-1.114	30	10	AAEE	
CN(O)C(=O)[C-]1C(N)=C=NN1C	885317695	UHBGXKDQLVWOES-UHFFFAOYSA-N	169.164	-1.261	30	10	AAEE	
C[C-]1NC#CN(CCC(N)=O)C1=O	885390183	VXYQCCMWUGGERX-UHFFFAOYSA-N	180.187	-1.236	30	10	AAEE	
O=CCS[C@H]1NN[C@H]2NCNN12	953106268	ISTGUSXGKWCWBA-UHNVWZDZSA-N	189.244	-2.039	30	10	AAEE	
C=CCN1CC(CNC(=O)C(N)=O)C1	1481643342	TXVYOLUYZDVUDJ-UHFFFAOYSA-N	197.238	-1.294	30	10	AAEE	
N#CCC(=O)N[C@H](CN)CO	1876246408	KWJWSWYRCGPXGW-RXMQYKEDSA-N	157.173	-1.664	30	10	AAEE	
NCC#CC(=O)NCC[C@@H](O)CO	1882394191	MBGCRFDHXAWRPT-SSDOTTSWSA-N	186.211	-2.192	30	10	AAEE	
C[C@H](C(N)=O)N(C)CC(=O)NCC#N	1892478542	RGDIGMHAXAHTLF-ZCFIWIBFSA-N	198.226	-1.568	30	10	AAEE	
C#CCOCCN(C)C(CO)CO	1930871448	MUCUOKMHDRSFEO-UHFFFAOYSA-N	187.239	-1.079	30	10	AAEE	
C#CCON[C@H]1CN(C)C[C@@H]1O	1935075141	CVBDHNBLQAMTDJ-YUMQZZPRSA-N	170.212	-1.184	30	10	AAEE	
N#C[C@H](N)[C@H](O)CO	1951407299	PFFGXNOZWRCHAS-IUYQGCFVSA-N	116.120	-1.810	30	10	AAEE	
C#CCNC(=O)CNO	1953141853	KTPAIBICSBELQV-UHFFFAOYSA-N	128.131	-1.285	30	10	AAEE	
C[C@H](C#N)C(=O)N1CCNC[C@@H](O)C1	1957289210	GJCDAMSHQDTZHF-HTQZYQBOSA-N	197.238	-1.061	30	10	AAEE	
NCCC#CCNS(N)(=O)=O	2208940657	HKQHZWIOGIYQGL-UHFFFAOYSA-N	177.229	-1.868	30	10	AAEE	
C[C@@H](N)C#CC(=O)NC#N	2297010266	PJRURSVKPZGVOL-RXMQYKEDSA-N	137.142	-1.066	30	10	AAEE	
OC[C@H]1O[C@@H](S)[C@H](O)[C@H](O)[C@H]1O	403608	JUSMHIGDXPKSID-RXRWUWDJSA-N	196.224	-2.284	30	10	AAEE	
COC1=CC(=O)[C@H](O)[C@@](C)(O)[C@@H]1O	14814023	CQQQJOUVFXTXRF-XLPZGREQSA-N	188.179	-1.428	30	10	AAEE	
C[C@H](C#N)N1CC(=O)NC(=O)C1	85085515	DHAONVKGQPPNSK-RXMQYKEDSA-N	167.168	-1.143	30	10	AAEE	
C#C[C@H](O)[C@@H](O)C#C	115176418	MZEDCJORJFRCCD-WDSKDSINSA-N	110.112	-1.025	30	10	AAEE	
COC[C@H](C)N/C(=N\N)NN(C)C	165582632	CJOSRXCMJUAQTO-LURJTMIESA-N	189.263	-1.093	30	10	AAEE	
N/N=C(/NC1CC1)NN1CCOCC1	165585767	HBOJYXZGKQWGDI-UHFFFAOYSA-N	199.258	-1.195	30	10	AAEE	
O=C(NO)[C@@H](O)CO	226235724	VHUSHGYHIDFBJH-REOHCLBHSA-N	121.092	-2.155	30	10	AAEE	
C#CC[C@H](C)NC(=O)CNC(=O)CN	228956921	MNRDMRYTDWMDSA-ZETCQYMHSA-N	197.238	-1.411	30	10	AAEE	
C[C@]1(C(N)=O)CCN(/C(N)=N/O)C1	235746161	XVQAKUCUODACAR-ZETCQYMHSA-N	186.215	-1.112	30	10	AAEE	
N#C[C@@H]1NC(=O)CO[C@@H]1C(=O)O	260758427	MQJNYBZPURTUQJ-UCORVYFPSA-N	170.124	-1.522	30	10	AAEE	
CN1CCNC(=O)[C@H]1C#N	260947310	GGSVSILCFHTKAY-RXMQYKEDSA-N	139.158	-1.060	30	10	AAEE	
N#C[C@H]1[C@H]([C@@H](N)C(=O)O)[C@H]1C(=O)O	306169316	RVMTXBZZOHIAQW-NEEWWZBLSA-N	184.151	-1.131	30	10	AAEE	
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C#CC[C@@H](O)CNC1CNC1	717896864	UUYBXARIBYNVIZ-MRVPVSSYSA-N	154.213	-1.068	30	10	AAEE	
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CC#CCNC(=O)[C@@H]1C[C@@H](O)CN1	167920399	PQTOVANPYJBOHM-SFYZADRCSA-N	182.223	-1.151	30	10	AAEE	
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C[C@@H](O)C#Cc1nnnn1C	642818221	IBCUGPJDTPAZMM-RXMQYKEDSA-N	152.157	-1.058	30	10	AAEE	
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CC#CC(=O)N1C[C@@H](O)CC12CNC2	1886862494	LGIAOJSIVZUHEV-QMMMGPOBSA-N	194.234	-1.055	30	10	AAEE	
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CN(CC=O)Cc1nc(=O)o[nH]1	1953732036	UZFKKNHJPDAQCJ-UHFFFAOYSA-N	171.156	-1.006	30	10	AAEE	
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C#CCN(OC)c1nnc(=N)[nH]n1	2241803299	MRKMMMUANFFIJB-UHFFFAOYSA-N	180.171	-1.320	30	10	AAEE	
CN(O)C(=O)CN1C(=O)CNC1=O	2242411860	GASFYRFWQTWQTP-UHFFFAOYSA-N	187.155	-1.614	30	10	AAEE	
N#Cc1c(N)nc(NN)nc1NN	75569764	SHEKCZASUNDSAX-UHFFFAOYSA-N	180.175	-1.498	30	10	AAEE	
C=CCN1C[C@H](O)[C@@H](O)[C@H](CO)C1	80433478	BJBIKSIUSBGNDA-CIUDSAMLSA-N	187.239	-1.182	30	10	AAEE	
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C/N=C(/NC)N1CC(=O)NC(=O)C1	307102671	CPBXIPAOZUTTIC-UHFFFAOYSA-N	184.199	-1.850	30	10	AAEE	
CN(CC#Cc1nnn(C)n1)CCN	307412591	IQBTZGQENHHQJH-UHFFFAOYSA-N	194.242	-1.548	30	10	AAEE	
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C[S@@](=O)NCC#CCO	717431178	KIDCPGLGVRUPTN-SECBINFHSA-N	147.199	-1.135	30	10	AAEE	
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C[C@H](C#N)N1CC2(C1)OC[C@@H](O)[C@H]2O	1886166857	OVJQVGBDCMULQX-BWZBUEFSSA-N	198.222	-1.295	30	10	AAEE	
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C#C[C@H](C)N(C)C(=O)CNC(=O)CN	1956994501	BBFJHYLVRIXNGL-ZETCQYMHSA-N	197.238	-1.459	30	10	AAEE	
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COC(=O)CNC(=O)NCC#N	217264557	ZRXMXSUJFYDPOX-UHFFFAOYSA-N	171.156	-1.018	30	10	AAEE	
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[BH3-][N+](C)(C)CC(=O)O	238676873	KEAIQPYAZMBSHG-UHFFFAOYSA-N	116.957	-1.572	30	10	AAEE	
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CO[C@@H](CN)C(=O)NCC#N	227377065	WZHCOQYIDQQYQE-YFKPBYRVSA-N	157.173	-1.400	30	10	AAEE	
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CN(CC#N)C[C@H](O)COCCO	379379087	ASGFSBWLQLYING-QMMMGPOBSA-N	188.227	-1.188	30	10	AAEE	
NC(=O)CNN=Cc1cnccn1	388211764	GKYWEYBJZNKEOJ-UHFFFAOYSA-N	179.183	-1.115	30	10	AAEE	
Cn1nnnc1C#CCCN	575488143	PIRDTGONNVZBFR-UHFFFAOYSA-N	151.173	-1.090	30	10	AAEE	
C#C[C@H](C)N[C@H](CN)c1nnn(C)n1	696732665	WJLLSUPXQCKQMZ-NKWVEPMBSA-N	194.242	-1.179	30	10	AAEE	
[O-][n+]1onc(C=NO)c1C=NO	709901002	YPLKVJDTMJCHRC-UHFFFAOYSA-N	172.100	-1.076	30	10	AAEE	
CNC(=O)[C@@H](C)NCC#CCO	717554287	KWNYTIHIOODSLQ-SSDOTTSWSA-N	170.212	-1.294	30	10	AAEE	
C/N=C(/NC)NCC1(CO)COC1	717675468	BWTLRCJDJJJNOZ-UHFFFAOYSA-N	187.243	-1.210	30	10	AAEE	
C#CC[C@H](O)CNC(=O)CNC	717916457	NQGKGQDJGBINBX-ZETCQYMHSA-N	170.212	-1.294	30	10	AAEE	
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CC(=O)CNC(=O)[C-]1C#CC(=O)NN1	885743291	PTQDJPCHGGEGQQ-UHFFFAOYSA-N	194.170	-2.139	30	10	AAEE	
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CNC(=O)CNC(=O)CS	84003471	BTSOOCCUEYCHQS-UHFFFAOYSA-N	162.214	-1.222	30	10	AAEE	
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C[C@H](C=O)[C@@H](O)[C@H](O)CO	199323149	LTRSLEDXGXYXEU-HSUXUTPPSA-N	148.158	-1.465	30	10	AAEE	
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N#C[C@H]1[C@@H]2[C@H](O)[C@@H]3O[C@@H]3[C@H](O)[C@H]12	307546356	ZJQVSVCNVVSINE-QBGCIZNRSA-N	167.164	-1.125	30	10	AAEE	
C=CCNC(=O)NC[C@@H](O)CO	327824125	AAPBOIRFFHNBHB-ZCFIWIBFSA-N	174.200	-1.175	30	10	AAEE	
C/N=C(/NN)NCCCNC(C)=O	383481596	ONUQBIWIGHPAKA-UHFFFAOYSA-N	187.247	-1.449	30	10	AAEE	
C[C@H](C#N)[C@@H](O)C1=C=[N+](C)NN1	642816845	FVKDAVPNJUJFJC-IYSWYEEDSA-N	167.192	-1.274	30	10	AAEE	
C[C-]1NC#CN(CCO)C1=O	642818416	BFPCAHFOAYRBSC-UHFFFAOYSA-N	153.161	-1.119	30	10	AAEE	
COC(=O)C#C[C@H]1CNCCN1	685954751	UPAMXNCKIVTCTK-ZETCQYMHSA-N	168.196	-1.276	30	10	AAEE	
C#C[C@H](CO)NCc1nnnn1CC	718209314	HFTJYTIAFMLQBR-SSDOTTSWSA-N	195.226	-1.223	30	10	AAEE	
NC1CC(N=C2NC(=O)C(=O)N2)C1	722113241	NGWXILIEFUCMGR-UHFFFAOYSA-N	182.183	-1.922	30	10	AAEE	
CC(C)[C@H](N)CN=C1NC(=O)C(=O)N1	722126956	RJFYUAQQGCHXKQ-RXMQYKEDSA-N	198.226	-1.428	30	10	AAEE	
C[C@@H](N[C@@H]1CCOC1=O)[C]1C#CNN1	885213436	ZWDMOXBKFLYALH-HTRCEHHLSA-N	194.214	-1.119	30	10	AAEE	
C#C[C@@H](O)C1=C=[N+](CCN)NN1	885280587	UJVBENUNRVJMJS-SSDOTTSWSA-N	167.192	-2.472	30	10	AAEE	
CC(=O)[C-]1NC#CN1CC(N)=O	885288086	XEMNHQQXSDDWMG-UHFFFAOYSA-N	166.160	-1.626	30	10	AAEE	
C#C[C@@H]1CCCN1C[C@@H](N)C(N)=O	885392326	NOJKXFZQDZCCGU-HTQZYQBOSA-N	181.239	-1.103	30	10	AAEE	
CN1NNN/C1=C(/O)C1=C=C=NC#C1	885535204	CPPSJBLFRSCFMB-FPLPWBNLSA-N	189.178	-1.102	30	10	AAEE	
CC1CN(C(=O)[C-]2NC#CN=C2N)C1	885593935	IJUHZSMPNQRYID-UHFFFAOYSA-N	191.214	-1.125	30	10	AAEE	
NC[C-]1N=C(N2CC[C@H](O)C2)C#CN1	885686104	IBXMVOYOXRLMIO-ZETCQYMHSA-N	193.230	-1.536	30	10	AAEE	
NC(=O)c1ncn(CC(=O)NO)n1	1472484462	DBOPOBGNARRMGM-UHFFFAOYSA-N	185.143	-2.118	30	10	AAEE	
CON=CC(=O)N1CC(=O)N[C@H](C)C1	1556671123	SWMQXRGPEXJMMQ-ZCFIWIBFSA-N	199.210	-1.035	30	10	AAEE	
C[C@@H](C#N)S(=O)(=O)NOCCO	1881160311	UEUQXWUEWSCSPP-YFKPBYRVSA-N	194.212	-1.258	30	10	AAEE	
C[C@@H](N)C#CC(=O)N1CC[C@@H]1CO	1889816587	LNYGRTNCKCLAJY-HTQZYQBOSA-N	182.223	-1.070	30	10	AAEE	
C#C[C@@H](C)CNC(=O)[C@@H](N)CC(N)=O	1889965761	IPJMHFSMYFETSA-RQJHMYQMSA-N	197.238	-1.425	30	10	AAEE	
CC#CC(=O)NCC(O)(CO)CO	1913803613	WETRNJJVQXAFNR-UHFFFAOYSA-N	187.195	-2.158	30	10	AAEE	
C=C1COC[C@@H]1NC[C@@H](N)C(N)=O	1918845573	VADYFGFCAGCRFC-RQJHMYQMSA-N	185.227	-1.656	30	10	AAEE	
N#CCONC(=O)C[C@H]1COCCN1	1930354111	BPKYAPBMXWSLLT-ZETCQYMHSA-N	199.210	-1.064	30	10	AAEE	
O=C(O)C1=NO[C@@H](C(=O)NO)C1	1953471791	RYXZIKWDZHIFFG-GSVOUGTGSA-N	174.112	-1.279	30	10	AAEE	
C=CCONC(=O)[C@@H](N)[C@@H](C)O	1953765610	BXMAUGJQDCJUCG-RITPCOANSA-N	174.200	-1.072	30	10	AAEE	
N#CCC(=O)N1CCNC[C@H](O)C1	1954210742	DRXXJRSLZQPCOY-ZETCQYMHSA-N	183.211	-1.307	30	10	AAEE	
C[C@@H](O)[C@@H](N)C(=O)N(O)CC(=O)O	1954254790	QJSFVGODCABRAI-NQXXGFSBSA-N	192.171	-2.003	30	10	AAEE	
C#CCN(CCO)C(=O)[C@@H]1C[C@H]1N	1954301964	GNABAJVQFNQRRR-HTQZYQBOSA-N	182.223	-1.212	30	10	AAEE	
CC(C)(O)CNC(=O)C(=O)NCC#N	1957285844	RODAFULXDXMWNA-UHFFFAOYSA-N	199.210	-1.487	30	10	AAEE	
C=CC[C@@H](CO)N=c1nnn(C)[nH]1	2209178308	XGQDTZQOOSBWMP-LURJTMIESA-N	183.215	-1.019	30	10	AAEE	
C#CC1(N(C)C)CN(C(=N)NN)C1	2242277656	QPWRDCPJBGDYFQ-UHFFFAOYSA-N	181.243	-1.366	30	10	AAEE	
N#Cc1nc(/C=N\O)c[n+]([O-])c1N	39114180	LAQVHXOBGCTFOT-MBXJOHMKSA-N	179.139	-1.023	30	10	AAEE	
C=CC[C@H](N)C(=O)NC[C@@H](O)CO	83341349	ZWEYYMIWMVXZIZ-RQJHMYQMSA-N	188.227	-1.641	30	10	AAEE	
C#CC(=O)N1CCNC[C@H]1C(=O)NC	84211900	IHSGBRMDECSKNX-ZETCQYMHSA-N	195.222	-1.834	30	10	AAEE	
C#CC[C@@H](NC(=O)CN)C(=O)O	127654545	FXASBVONMINQCG-RXMQYKEDSA-N	170.168	-1.462	30	10	AAEE	
NC(N)=N/C(N)=N/[C@H]1C[C@H]2CC[C@H]1O2	215861275	LDMRDGAFFJDMSH-NGJCXOISSA-N	197.242	-1.106	30	10	AAEE	
C#CC[C@@H](N)C(=O)N1CC(CO)C1	227310917	CHPZYHJUDCDXAO-MRVPVSSYSA-N	182.223	-1.212	30	10	AAEE	
COC(=O)/C(N)=[N+](\C)[O-]	227701116	FYKIKHHOIDUMBZ-UTCJRWHESA-N	132.119	-1.343	30	10	AAEE	
O=C(O)/C(O)=C(/O)C(=O)CO	238683286	ZBKBEDLYBOZCHV-ARJAWSKDSA-N	162.097	-1.040	30	10	AAEE	
N[C@@H](C#CC#CCCO)CO	238686942	YDJWHZHQERRSCY-QMMMGPOBSA-N	153.181	-1.305	30	10	AAEE	
O=COC[C@@H](O)[C@@H](C=O)OC=O	238711271	RHJMXYVRXBVDJV-PHDIDXHHSA-N	176.124	-1.739	30	10	AAEE	
N#C[C@H]1CN[C@H](CCO)C(=O)O1	260947881	LNKBESOHNUIMAG-NTSWFWBYSA-N	170.168	-1.224	30	10	AAEE	
COC[C@](C)(N)C(=O)NO	306402811	FGYFYBGIGYURRF-YFKPBYRVSA-N	148.162	-1.144	30	10	AAEE	
COC(=O)C1=CC(=O)C[C@H](O)[C@@H]1O	306433746	XUMJBGNBDTZIHW-NKWVEPMBSA-N	186.163	-1.220	30	10	AAEE	
C#CCNC(=O)N[C@H]1COC[C@@H]1O	306514742	BGMQKZLCLPXOLE-BQBZGAKWSA-N	184.195	-1.322	30	10	AAEE	
C#CC1=C[C@@H](O)[C@H](O)[C@@H](CO)O1	306615998	BWDIHPAJICEUJA-PRJMDXOYSA-N	170.164	-1.384	30	10	AAEE	
C[C@@H](O)[C@@H](C)N/C(N)=N/N	307201329	CICIOSBMWSTOHT-QWWZWVQMSA-N	146.194	-1.466	30	10	AAEE	
C[C@@H]1OCO[C@@H]([C@@H](O)C=O)[C@H]1O	307468347	MOMGRDZPFCJYTE-AXMZGBSTSA-N	176.168	-1.332	30	10	AAEE	
C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=NO	307983042	QECAMBVYISPTOG-KVTDHHQDSA-N	179.172	-2.090	30	10	AAEE	
N#CCNC(=O)CCNC(N)=O	308073005	CVRFTLKFQZCAHD-UHFFFAOYSA-N	170.172	-1.315	30	10	AAEE	
C=C[C@H](O)C1=C=[N+](C)NN1	642838057	MIZTYWCKNHDPOE-LURJTMIESA-N	140.166	-1.248	30	10	AAEE	
C#CCOC(=O)[C@]1(O)CCNC1	642863637	VHQRDMRKZBYKLN-QMMMGPOBSA-N	169.180	-1.113	30	10	AAEE	
CCOC(=O)[C@@H](C(=O)NC)[N+](=O)[O-]	687761590	KSGPAAINHXWWTL-SCSAIBSYSA-N	190.155	-1.059	30	10	AAEE	
C#CC(=O)NCCN1C(=O)CCC1=O	710271909	HXJNZWCDVCIRCL-UHFFFAOYSA-N	194.190	-1.115	30	10	AAEE	
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](C=O)N=[N+]=[N-]	713724613	MJCLVZKYYGVMJM-FSIIMWSLSA-N	189.171	-1.033	30	10	AAEE	
C=C[C@H](CO)N1C(=O)COCC1=O	717432353	WRROFDCMONQWGW-ZCFIWIBFSA-N	185.179	-1.081	30	10	AAEE	
CC(C)(CO)NC(=O)C#CCN	717447804	DKDUJOXCWJFSRT-UHFFFAOYSA-N	170.212	-1.164	30	10	AAEE	
C#CC[C@H](O)CNC(=O)[C@@H](C)N	717907748	BSSHSEMHBYANSI-RQJHMYQMSA-N	170.212	-1.166	30	10	AAEE	
C#C[C@@H](CO)NC(=O)CC1OCCO1	854773470	JIPRZPXKYHNGPE-ZETCQYMHSA-N	199.206	-1.140	30	10	AAEE	
O=C(NC1(CO)CCC1)[C]1C#CNN1	885212691	HJOMZLYJEFGQOU-UHFFFAOYSA-N	194.214	-1.382	30	10	AAEE	
C#CCN(C)C(=O)C1=C=C(N)N(C)N1	885593986	RBBFGFNNUDJWLS-UHFFFAOYSA-N	192.222	-1.189	30	10	AAEE	
C[C@H](N)C1=N/C(=C2\C#CNN2C)ON1	885615485	VPKKCHJLQBAJCQ-JCVXODEMSA-N	193.210	-1.153	30	10	AAEE	
C#C[C@@H](CO)NC[C@H](O)C1(O)CCC1	905365313	IZYFAEGIXLGNAZ-IUCAKERBSA-N	199.250	-1.154	30	10	AAEE	
O=C[C@H](O)C(=O)NCCOCCO	1866091795	JYMCKDLVMWPZCI-LURJTMIESA-N	191.183	-2.329	30	10	AAEE	
C[C@H]1NC[C@@]1(O)C=O	1879946520	HMWCOBGBOJSKQB-RFZPGFLSSA-N	115.132	-1.092	30	10	AAEE	
C#C[C@H](N)c1nnnn1C	1880096026	TXMNSPIPIRVOAC-BYPYZUCNSA-N	137.146	-1.157	30	10	AAEE	
C#C[C@@H](C)NC(=O)[C@@H](N)CCO	1881239086	RJBXKCFPTZVCPW-RQJHMYQMSA-N	170.212	-1.166	30	10	AAEE	
C=CCONC(=O)[C@@]1(O)CCNC1	1882572983	WDDFPFLOCLBXSP-MRVPVSSYSA-N	186.211	-1.055	30	10	AAEE	
O=C1NC[C@@H](CNCC#CCO)O1	1882701695	QGZKIEUROXOBLT-SSDOTTSWSA-N	184.195	-1.320	30	10	AAEE	
C#CCNC(=O)CNC(=O)CCN	1882884478	KUFZEPMLJRZWCM-UHFFFAOYSA-N	183.211	-1.799	30	10	AAEE	
C[C@@H]1C[C@]1(N)C(=O)NCC#CC(=O)O	1885151596	APDVAAPVJROHIK-HZGVNTEJSA-N	196.206	-1.072	30	10	AAEE	
C#CCOCC(=O)N(C)[C@H](C)C(N)=O	1887043629	PZJUVKMVGWKTOT-SSDOTTSWSA-N	198.222	-1.032	30	10	AAEE	
OCC#CCCN=C1NCC(O)CN1	1892496792	FPTDUYNXPVTWPB-UHFFFAOYSA-N	197.238	-1.718	30	10	AAEE	
C#CCN(CCO)C[C@@H](O)CCN	1933467061	RTFAYXJXABSEOH-VIFPVBQESA-N	186.255	-1.376	30	10	AAEE	
CN(C)[S@@](N)(=O)=NCC#CCO	1933477800	GCPBIRBUMQRVRH-LBPRGKRZSA-N	191.256	-1.200	30	10	AAEE	
CO[C@H](C#N)[C@@H](O)CO	1951552137	IYLPFIMCJZWIRI-CRCLSJGQSA-N	131.131	-1.122	30	10	AAEE	
C#C[C@@H]1CCN1C(=O)[C@H](N)[C@@H](C)O	1954254194	ADGIBZSGDUTPNC-BWZBUEFSSA-N	182.223	-1.071	30	10	AAEE	
CN=C(NN)N1CC(=O)N[C@H]2CC[C@H]21	1956627001	HVZWTXXDRLSPCR-NTSWFWBYSA-N	197.242	-1.602	30	10	AAEE	
C#CCN(CC#C)c1nnc(=N)[nH]n1	2209561542	WVDDQQNRLBROSL-UHFFFAOYSA-N	188.194	-1.248	30	10	AAEE	
CN(O)C(=O)[C@H]1C[C@@H]1C(N)=O	2242415624	UCVHKCQTMASTQX-IMJSIDKUSA-N	158.157	-1.045	30	10	AAEE	
O=C[C@H](O)[C@@H](O)CC(=O)C(=O)O	1529844	IMUGYKFHMJLTOU-UCORVYFPSA-N	176.124	-2.049	30	10	AAEE	in-vitro,metabolite
N[C@@H](C[C@H](O)C=O)C(=O)O	13542184	XCXUZPXOFFRGGP-IMJSIDKUSA-N	147.130	-1.652	30	10	AAEE	
COCC/N=C(\N)NCCCN	13647987	TVBKLMSLGMDTDL-UHFFFAOYSA-N	174.248	-1.114	30	10	AAEE	
CN(C)CCNCC(=O)NCC#N	20056982	GANUUWCDKSAFGI-UHFFFAOYSA-N	184.243	-1.223	30	10	AAEE	
N#CCS(=O)(=O)NC1CC(N)C1	83920831	JDBODWDCZAMVRH-UHFFFAOYSA-N	189.240	-1.081	30	10	AAEE	
N/N=C(/N)N[C@@H]1CCC(=O)NC1=O	84406004	OLSHKGHXCLMXHP-GSVOUGTGSA-N	185.187	-2.430	30	10	AAEE	
NO[C@H]([C@H](O)C=O)[C@H](O)CO	166586779	RRDQRNQSCAKZKZ-UOWFLXDJSA-N	165.145	-2.842	30	10	AAEE	
N/C(=N\O)NCCc1ncno1	231858085	BPBYTVNFTWEBNL-UHFFFAOYSA-N	171.160	-1.094	30	10	AAEE	
N#CCC(=O)N1C[C@@H](O)[C@H](O)C1	236540538	IFJDKSLCMAKBEI-PHDIDXHHSA-N	170.168	-1.536	30	10	AAEE	
O=C1NC(=S)N/C1=N/O	238622779	JQCUVZJPIZGBPK-UHFFFAOYSA-N	145.143	-1.222	30	10	AAEE	
OC[C@H](O)C(O[C@H]1CO1)O[C@H]1CO1	253751809	JDTXKGPXLIPDQC-ZLUOBGJFSA-N	192.167	-1.589	30	10	AAEE	
CN1CCN(C[C@@H](N)C#N)C(=O)C1	261094309	WIAJCPLHNMDBOI-ZETCQYMHSA-N	182.227	-1.389	30	10	AAEE	
C[C@@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@H]1O	306468467	SGCGFOOGTWZYCQ-FQJSGBEDSA-N	180.225	-1.256	30	10	AAEE	
C#CC(=O)N1CCC[C@](O)(C(N)=O)C1	307357010	VYKKQSIANZTNAA-SECBINFHSA-N	196.206	-1.542	30	10	AAEE	
CN(C)C1CN(/C(N)=N/O)C1	307377170	BZTIEVUAIJLMOO-UHFFFAOYSA-N	158.205	-1.064	30	10	AAEE	
C/N=C(\NC)N[C@@H]1CNC(=O)C1	307439354	VJCMSNCCBJNALN-YFKPBYRVSA-N	170.216	-1.330	30	10	AAEE	
C#CCC(=O)NC[C@H](O)[C@H](C)O	717365027	LCGLYWUIABBZQQ-BQBZGAKWSA-N	171.196	-1.132	30	10	AAEE	
NCC#CC(=O)N[C@H]1CCOC1	717443777	LKUCLSJJYLGLST-ZETCQYMHSA-N	168.196	-1.146	30	10	AAEE	
O=C(NC[C]1C#CNN1)[C@H]1CCCO1	885213328	SXGMOYCTUAOYIP-MRVPVSSYSA-N	194.214	-1.118	30	10	AAEE	
C[N+]1=C=C(C(=O)CC(C)(C)N)NN1	885409667	WKXGNGUBNUYISV-UHFFFAOYSA-N	183.235	-1.098	30	10	AAEE	
C[C@@H](N[C@H]1CCNC1=O)[C-]1C#CON1	885758786	GBCSQIIXHZSTEX-SVRRBLITSA-N	194.214	-1.119	30	10	AAEE	
C[C@H](C(N)=O)N(C)[C-]1C#CC(=N)NN1	885768324	XGIOKJNHXMMKDB-RXMQYKEDSA-N	194.218	-1.630	30	10	AAEE	
C[C@@H](C#N)NC(=O)CCNC(=O)CO	1154292598	ZCOWLDVKCHGORA-LURJTMIESA-N	199.210	-1.487	30	10	AAEE	
CC#CC(=O)N[C@H](C)[C@@H](O)C(=O)O	1881790631	NRHAROKTPKOLPR-IYSWYEEDSA-N	185.179	-1.040	30	10	AAEE	
C=C[C@H](N)C(=O)N1CC(O)(CO)C1	1882537183	UIXBKIZFYSOFJV-LURJTMIESA-N	186.211	-1.935	30	10	AAEE	
C#CC1CN(C(=O)C2(O)CC(N)C2)C1	1886204096	FPJSWYFURCXFBQ-UHFFFAOYSA-N	194.234	-1.070	30	10	AAEE	
C#CC(CO)(CO)N[C@H]1CN[C@H](C)C1	1887171780	SEFLELSDKDKZCJ-RKDXNWHRSA-N	198.266	-1.317	30	10	AAEE	
N#CC1(F)CN(C[C@@H](N)C(=O)O)C1	1888376543	IADFTNQSRCKWOY-RXMQYKEDSA-N	187.174	-1.054	30	10	AAEE	
C#CC(=O)N1CCNC[C@H]1CC(N)=O	1892104133	OEOBJNBKICYMRM-SSDOTTSWSA-N	195.222	-1.705	30	10	AAEE	
C[C@@H](C(N)=O)N1CCN(C)[C@H](C#N)C1	1914898513	FAIDKKKTXSTMDO-JGVFFNPUSA-N	196.254	-1.000	30	10	AAEE	
CC#CC(=O)NCC(=O)N(C)O	1923702921	ZTUVFHZXBQJBGC-UHFFFAOYSA-N	170.168	-1.027	30	10	AAEE	
O=C(CS)NCCn1cnnn1	1928853222	YGUNXQYDRQDDCZ-UHFFFAOYSA-N	187.228	-1.281	30	10	AAEE	
C#CCNCC(=O)N1CC[C@@H]1CO	1929740976	OIYBJVXATIJGNE-MRVPVSSYSA-N	182.223	-1.198	30	10	AAEE	
COC(=O)C(=O)NOCC#N	1953242649	LMRNMXDKHSPZPN-UHFFFAOYSA-N	158.113	-1.269	30	10	AAEE	
O=C[C@H](O)[C@@]1(C(=O)O)CCCN1	1953618543	FJGSKOWPBMLFDI-CAHLUQPWSA-N	173.168	-1.247	30	10	AAEE	
N#CCNC(=O)C[C@@H]1CNC[C@H]1O	1954196084	WHCAGVODIBTWBC-RNFRBKRXSA-N	183.211	-1.403	30	10	AAEE	
C#CCOCCONC(=O)CNO	1954720552	AQXCIANASAVRFC-UHFFFAOYSA-N	188.183	-1.337	30	10	AAEE	
C[C@@H](O)[C@@H](N)C(=O)N(CC#N)CC#N	1957342925	QVFWRFIRCKOISS-RNFRBKRXSA-N	196.210	-1.430	30	10	AAEE	
COCC#C[C@H](Cn1cncn1)NN	2209733185	UFFCSGGSJCYQKT-MRVPVSSYSA-N	195.226	-1.240	30	10	AAEE	
O=CCN1C[C@H](O)[C@H](O)[C@H](CO)C1	2242187714	LODDEIZXWSBZGK-BIIVOSGPSA-N	189.211	-2.169	30	10	AAEE	
C#CC[C@H](NN)[C@@H]1CN2CCN1CC2	229567567	SZBDSGUQHRXGFS-UWVGGRQHSA-N	194.282	-1.159	30	10	AAEE	
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COCC#CCN1CCNC[C@@H](O)C1	694919558	ALRBHWDVIFVHPB-SNVBAGLBSA-N	198.266	-1.098	30	10	AAEE	
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C#CCNCCOc1nnnn1C	1881721382	MIXRVZWTAXGNPJ-UHFFFAOYSA-N	181.199	-1.188	30	10	AAEE	
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C#CCOCC(=O)NCC1(O)CNC1	1887043910	VYYWERXOBWMYSO-UHFFFAOYSA-N	198.222	-1.913	30	10	AAEE	
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CN1C[C@H](O)C[C@@]1(C)C(=O)NO	1923865704	MVTONWMTONINKR-VDTYLAMSSA-N	174.200	-1.053	30	10	AAEE	
C#CC(=O)N[C@H]1CCO[C@@H]1C(N)=O	1954185572	GTHMBGQOILBAJT-FSPLSTOPSA-N	182.179	-1.621	30	10	AAEE	
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C#CCNCC(=O)N[C@H]1C[C@@H]1C(=O)O	1955068759	HPIHTVANJWJZDX-BQBZGAKWSA-N	196.206	-1.202	30	10	AAEE	
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COC(=O)CNC(=O)C(=O)NCC#N	37243176	HZSRWXNYFXLAJO-UHFFFAOYSA-N	199.166	-2.085	30	10	AAEE	
COCC(=O)N(C)C/C(N)=N/O	45059901	OACXAPBPDIAZKA-UHFFFAOYSA-N	175.188	-1.162	30	10	AAEE	
CC[C@H](NCC(=O)NC)/C(N)=N/O	70605089	JJHBKOXTNVYIFG-YFKPBYRVSA-N	188.231	-1.153	30	10	AAEE	
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CNC(=O)C[C@@H](N)C#N	85624336	UUXUETJNVZPKGP-SCSAIBSYSA-N	127.147	-1.027	30	10	AAEE	
C=C[C@H]1[C@H]2OC(=O)[C@]1(O)C(=O)N[C@H]2C	140254816	YGDMIVBBXGNULO-WWSLTDMBSA-N	197.190	-1.037	30	10	AAEE	
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C#C[C@H](C)N1CCNC[C@@H]1C(N)=O	229561656	JWRZGOINICGFJS-JGVFFNPUSA-N	181.239	-1.233	30	10	AAEE	
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C#CC(=O)Nc1nnn[nH]1	306332086	DKNSDTLXRIVPGM-UHFFFAOYSA-N	137.102	-1.229	30	10	AAEE	
Cn1cc(CN/C(N)=N/N)nn1	307114260	NHOLRWZVCVHFHK-UHFFFAOYSA-N	169.192	-1.907	30	10	AAEE	
C=C[C@H](O)[C@@H](O)[C@H](O)/C=N/O	307648660	DXDIXUGZSDRZGN-STSWXMNMSA-N	161.157	-1.285	30	10	AAEE	
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C#CCONC[C@H](O)C(=O)O	307900258	MKBATFQLVBRPGS-YFKPBYRVSA-N	159.141	-1.414	30	10	AAEE	
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C#CC(=O)N[C@@H]1CCNC[C@H]1O	710449562	YIXZJRFWVAFJFS-RNFRBKRXSA-N	168.196	-1.541	30	10	AAEE	
N=C(O)OCCNC(=O)C#CCN	717472578	RPKYTTKRHLJIFV-UHFFFAOYSA-N	185.183	-1.426	30	10	AAEE	
N#Cc1ncn(-c2ncnc(N)n2)n1	720133418	KXGPTECYZOPSJO-UHFFFAOYSA-N	188.154	-1.094	30	10	AAEE	
NN/C=C1/C#CN[N]1	885192897	CRKRDOPFPDJZSL-UHFFFAOYSA-N	109.112	-1.625	30	10	AAEE	
CNC(=O)C[N+]1=C=C(N)NN1	885250203	IFPHNIBJIMJLHI-UHFFFAOYSA-O	156.169	-2.763	30	10	AAEE	
CN1C#CN[C-]1CNC(=O)[C@@H]1CCN1	885687638	XSZHWZPCRZBHFO-ZETCQYMHSA-N	193.230	-1.593	30	10	AAEE	
C=C(CO)C(=O)NC[C@@H](O)[C@@H](C)O	1329601637	KJWZZJFZFPPLKJ-RNFRBKRXSA-N	189.211	-1.607	30	10	AAEE	
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CN(CC(N)=O)C[C@@H](O)CC#N	1881575947	RGTRVWJPYHKBCZ-LURJTMIESA-N	171.200	-1.322	30	10	AAEE	
COCC#CCO[C@@H](CN)C(N)=O	1881698353	ZAYGOXCQKALTFZ-ZETCQYMHSA-N	186.211	-1.535	30	10	AAEE	
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CC#CC(=O)[C@H](O)[C@H]1CNCCO1	1883939168	RBYCHSJJJBVVLZ-BDAKNGLRSA-N	183.207	-1.072	30	10	AAEE	
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C#CC1(O)CN(CCNC)C1	1917120473	MGBLCNWJYSAHCA-UHFFFAOYSA-N	154.213	-1.114	30	10	AAEE	
O=C[C@@H]1Cn2cnnc2CN1	1929736814	WMPZBDCFUURBSN-YFKPBYRVSA-N	152.157	-1.051	30	10	AAEE	
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CN(CCN)CC(=O)NCC#CCO	1932531414	JVCMLHANGMGHQC-UHFFFAOYSA-N	199.254	-2.011	30	10	AAEE	
CCN=C(NN)C1CS(=O)(=O)C1	1933136351	UVSJMXCALMDKHR-UHFFFAOYSA-N	191.256	-1.087	30	10	AAEE	
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C#CC1(O)CN(CC=O)C1	1953193992	RNILCMWUSFDDQK-UHFFFAOYSA-N	139.154	-1.135	30	10	AAEE	
C#CC#CCN[C@@H](C)C(=O)NC(N)=O	1957140132	IQKSCXLSMYJMOK-ZETCQYMHSA-N	193.206	-1.204	30	10	AAEE	
C#CCNC(=O)CNC(=O)C1(O)CC1	1963707509	XIPPDYQWZFOXMB-UHFFFAOYSA-N	196.206	-1.623	30	10	AAEE	
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OC[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@H]1CO1	308098062	FGIFTNRNSHAIKN-ZVPSTABDSA-N	176.168	-2.133	30	10	AAEE	
NC1=C=C(O)NC([C]2C#CON2)=N1	642848724	QEASOFBXTRSAFM-UHFFFAOYSA-N	177.143	-1.186	30	10	AAEE	
CS(=O)(=O)NCC#CC(=O)O	717506624	OGRBDSPORPLJFO-UHFFFAOYSA-N	177.181	-1.376	30	10	AAEE	
C[C@@H]1C[C@@H](O)CN1C(=O)C#CCN	717525967	RBRZCERLTHXKCL-HTQZYQBOSA-N	182.223	-1.070	30	10	AAEE	
CN(C)CC#CCNC[C@H](N)C(N)=O	717876381	RVWZPFWVPPJGIB-QMMMGPOBSA-N	198.270	-2.046	30	10	AAEE	
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C1#C[C]([C@H]2CNCCN2)NN1	885193551	OPMNPUINNXEIIV-SSDOTTSWSA-N	151.193	-1.852	30	10	AAEE	
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CN=c1nc[nH]c(=NCC#CCO)[nH]1	1931354135	SJZHVHZWLKFJTD-UHFFFAOYSA-N	193.210	-1.835	30	10	AAEE	
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NC(=O)[C@H]1C[C@@H]1C(=O)NO	1951330581	FFPOJQRUZRVEEJ-HRFVKAFMSA-N	144.130	-1.387	30	10	AAEE	
N#C[C@H](N)OCC(=O)O	1951360268	APXDYHVVYOGZDY-GSVOUGTGSA-N	130.103	-1.104	30	10	AAEE	
C=C[C@@H](CO)NS(=O)(=O)CCO	1953440339	HJDQQCGNUYULQB-LURJTMIESA-N	195.240	-1.555	30	10	AAEE	
CN(O)C(=O)C[C@@H]1CNC[C@H]1O	1953753209	OLXRBFWDWIUPMW-PHDIDXHHSA-N	174.200	-1.196	30	10	AAEE	
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CC(CO)(CO)C(=O)NOCC#N	2241244547	BQHVBAITYLEJHC-UHFFFAOYSA-N	188.183	-1.451	30	10	AAEE	
C=CC1CN(C(=O)[C@@H](N)CC(N)=O)C1	2242253724	HMCSPOVVKJSZAW-ZETCQYMHSA-N	197.238	-1.167	30	10	AAEE	
N[C@@H](C[C@@H](O)C=O)C(=O)O	895960	XCXUZPXOFFRGGP-DMTCNVIQSA-N	147.130	-1.652	30	10	AAEE	endogenous,in-man
CS(=O)(=O)OC[C@@H](O)[C@H]1CO1	38523390	RWHFAHDZGBOUSK-RFZPGFLSSA-N	182.197	-1.278	30	10	AAEE	
NC(=O)[C@@H]1NOC1=O	59700964	BZLLRPSACFMFCC-SFOWXEAESA-N	116.076	-2.098	30	10	AAEE	
O=CCCN1C(=O)COCC1=O	62542803	YPWUJYBVMMNXEL-UHFFFAOYSA-N	171.152	-1.039	30	10	AAEE	
CN[C@@H]([C@H](O)CO)[C@@H](O)C=O	118361449	JKGYBHQSGPBXDX-KVQBGUIXSA-N	163.173	-2.513	30	10	AAEE	
C[C@H](N)[C@@H](O)C=O	145971082	DNQYOBWUJOGXAC-IMJSIDKUSA-N	103.121	-1.107	30	10	AAEE	
CC#CCN1CC(=O)NC(=O)C1	160366341	JYQRYRHSKSBWNU-UHFFFAOYSA-N	166.180	-1.032	30	10	AAEE	
O=C[C@H](O)[C@H](O)[C@@H](O)COCl	238689441	HKIHDJAOBALZEE-YUPRTTJUSA-N	184.575	-1.562	30	10	AAEE	
O=C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](S)CO	238715407	IJJLRUSZMLMXCN-AZGQCCRYSA-N	196.224	-2.441	30	10	AAEE	
N#C[C@H](N)CCN1CC(=O)NC1=O	261074804	QGQFXVBQPXWXLV-RXMQYKEDSA-N	182.183	-1.221	30	10	AAEE	
C#CCOC(=O)N1C[C@H](O)[C@H](O)C1	306265309	FBSVCLVQHOPTES-KNVOCYPGSA-N	185.179	-1.206	30	10	AAEE	
C/C(Cc1nnn[nH]1)=N\NC(N)=S	306554907	CJMYBVSCHCGEBT-XVNBXDOJSA-N	199.243	-1.049	30	10	AAEE	
C=CC[C@H](CO)NC[C@H](O)CO	320724760	JEECAVHLPYMZOB-SFYZADRCSA-N	175.228	-1.134	30	10	AAEE	
C#CC(=O)N(CCO)C[C@H](C)O	379319504	QWSPRZQLFRETPD-ZETCQYMHSA-N	171.196	-1.179	30	10	AAEE	
N[C@@H](CON=CC(=O)O)C(=O)O	379329749	ATOGWJYDDONXFQ-VKHMYHEASA-N	176.128	-1.515	30	10	AAEE	
C=CCN(C)C[C@H](N)C(N)=O	383726624	LGFAJEBBUPUUNZ-LURJTMIESA-N	157.217	-1.083	30	10	AAEE	
C#C[C@@H](N)c1nnn(C)n1	575519775	VAEDVEYOUFSXSF-SCSAIBSYSA-N	137.146	-1.157	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@H]1C[C@@H]1CN	715193752	ZHBLLEFOSICFGT-PRJMDXOYSA-N	182.223	-1.309	30	10	AAEE	
C#C[C@@H](CO)NC(=O)C(C)(C)N	718142244	ZFUDDXBVWVVGAS-LURJTMIESA-N	170.212	-1.166	30	10	AAEE	
C/N=C(/NN)N[C@@H]1CN(C)C[C@H]1C	722250518	GLAVSXWTIHQSFD-RNFRBKRXSA-N	185.275	-1.025	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H](C)O	854771535	DNWFTMKYIIUXOJ-PHDIDXHHSA-N	157.169	-1.523	30	10	AAEE	
CNC(=O)CN(C)[C-]1C#CN(C)N1	885408767	FTYZLHNNXRKLBH-UHFFFAOYSA-N	181.219	-1.435	30	10	AAEE	
CN1C#CN[C-](N2CC[C@@H](N)C2)C1=O	885687413	FOPNGMFMXPOYAE-SSDOTTSWSA-N	193.230	-1.511	30	10	AAEE	
C[C-]1C#CNN=C1N[C@H]1COC[C@@H]1N	885687767	VWIDBIXXOMQSNZ-YUMQZZPRSA-N	193.230	-1.226	30	10	AAEE	
C[C@@]1(O)CCN(C(=O)[C-]2C#CON2)C1	885802602	HCRQDBMFUJVALI-SECBINFHSA-N	195.198	-1.003	30	10	AAEE	
N#C[C@@H]1NN[C@@H]2NCNN2C1=O	953067684	NTMMRCFIMJPHME-UCORVYFPSA-N	168.160	-2.836	30	10	AAEE	
C#CCNC(=O)C(=O)N(C)C	1143277703	ZAGINWPXMKIVHS-UHFFFAOYSA-N	154.169	-1.176	30	10	AAEE	
N#C[C@@H](CO)NC(=O)Cn1ncnn1	1297880355	LVGWTULEHXWPMJ-YFKPBYRVSA-N	196.170	-2.326	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@@H](O)CN	1880590422	IYHJMAZIVFHOCM-WDSKDSINSA-N	172.184	-2.584	30	10	AAEE	
C#CCCCNC(=O)[C@@H](O)CN	1880591833	YTNRZHFTANDXIK-ZETCQYMHSA-N	170.212	-1.164	30	10	AAEE	
C#CCNC(=O)CN[C@@H]1CC[C@@H]1N	1882884383	JSZYEAHDUGUNNK-JGVFFNPUSA-N	181.239	-1.185	30	10	AAEE	
CN=C(NC)N1CC[C@@H](O)[C@@H](O)C1	1882905698	ALGRGPXNLLWUDK-RQJHMYQMSA-N	187.243	-1.381	30	10	AAEE	
C=C[C@@H](N)C(=O)NCCc1cnn[nH]1	1886055630	SYNMHWBVIAAHCJ-SSDOTTSWSA-N	195.226	-1.023	30	10	AAEE	
C#CCN1CC[C@H](O)[C@@H](O)[C@H]1C(=O)O	1886188451	NVZYXEJNHVYJFW-BIIVOSGPSA-N	199.206	-1.500	30	10	AAEE	
C#CCNC(=O)CN1CC([N+](=O)[O-])C1	1888892768	SVKHAQIZSBWWEP-UHFFFAOYSA-N	197.194	-1.303	30	10	AAEE	
C[C@H](N)C#CC(=O)N[C@@H]1COC[C@@H]1O	1889836482	VJTONMURYLBUOI-RNJXMRFFSA-N	198.222	-1.787	30	10	AAEE	
C#CC1(O)CN(C(=O)[C@@H]2C[C@H](C)N2)C1	1917141337	QFRKNDURMJKRLI-YUMQZZPRSA-N	194.234	-1.057	30	10	AAEE	
C#CC(=O)C1(O)COCCOC1	1929204237	BWGFJTBSMZLLOY-UHFFFAOYSA-N	170.164	-1.033	30	10	AAEE	
N#CCCNC(=O)[C@H](N)CO	1931764141	ZPAJUQXTVJPVDK-RXMQYKEDSA-N	157.173	-1.664	30	10	AAEE	
C#CC(=O)N(CCN)CCO	1931889477	GTGBNIRCAKRJNQ-UHFFFAOYSA-N	156.185	-1.601	30	10	AAEE	
C#CCOCCN1CCNC[C@H]1CO	1931900153	XICNVEVJEGHTTH-JTQLQIEISA-N	198.266	-1.098	30	10	AAEE	
C#CCN(CCO)[C@@H]1COC[C@H]1N	1933469820	VCZMGNPMKMQIHX-RKDXNWHRSA-N	184.239	-1.360	30	10	AAEE	
C#CC1(O)CN(CC#CCO)C1	1934395874	DJEFPBDIWOLFPI-UHFFFAOYSA-N	165.192	-1.338	30	10	AAEE	
O=C(O)CN(CC#CCO)CCO	1934403660	LAQWUSKBOJPRON-UHFFFAOYSA-N	187.195	-1.639	30	10	AAEE	
C=C(CN1CC(N)(C(N)=O)C1)C(=O)O	1956373238	PENQCSHGLZZIDN-UHFFFAOYSA-N	199.210	-1.874	30	10	AAEE	
CN=C(NN)N1CC(=O)N[C@H]2CC[C@@H]21	1956627004	HVZWTXXDRLSPCR-WDSKDSINSA-N	197.242	-1.602	30	10	AAEE	
C#CCNCC(=O)NC[C@H]1C[C@@H]1CO	1957221680	MRCBKTFOFZRDFZ-RKDXNWHRSA-N	196.250	-1.046	30	10	AAEE	
C[C@H](O)[C@@H](N)C(=O)N(CC#N)CC#N	1957348123	QVFWRFIRCKOISS-NKWVEPMBSA-N	196.210	-1.430	30	10	AAEE	
C#CCN(CC(=O)NC(N)=O)OC	2241783485	QULDKCQGCIOMKJ-UHFFFAOYSA-N	185.183	-1.322	30	10	AAEE	
C#CC(CO)(CO)N[C@@H](CC)CN	2242273817	WJJNZTZFDPXHFU-QMMMGPOBSA-N	186.255	-1.330	30	10	AAEE	
OC[C@@H](O)[C@H](O)/C(O)=N/O	6706596	SJYJPXDRLWCEKB-GBXIJSLDSA-N	151.118	-1.954	30	10	AAEE	in-vitro
N#CCNC(=O)Cn1ccnc1CN	51004174	DZGPRSAVNNLHHD-UHFFFAOYSA-N	193.210	-1.018	30	10	AAEE	
CN[C@@H]1COC[C@H]1C(=O)NCC#N	85380964	ZXMRZGHBLVBPHD-RNFRBKRXSA-N	183.211	-1.139	30	10	AAEE	
N/N=C(\N)N[C@H]1CCOC1	87787475	LNNVJHRUYVDUHS-BYPYZUCNSA-N	144.178	-1.447	30	10	AAEE	
O=C[C@H]1C(=O)COC1=O	100495975	INFLAPGKHOBXEP-VKHMYHEASA-N	128.083	-1.073	30	10	AAEE	
N#CCNC(=O)CNOCC(N)=O	160335349	JBDWSPFVYQMVKO-UHFFFAOYSA-N	186.171	-2.367	30	10	AAEE	
N/C(CN[C@H]1CNC(=O)C1)=N\O	229155654	UYEUJTWAFDBWEC-SCSAIBSYSA-N	172.188	-1.789	30	10	AAEE	
C#CCC(=O)NC(C)(CO)CO	232774833	BLZANTCLCFTGOL-UHFFFAOYSA-N	171.196	-1.131	30	10	AAEE	
N=C(N)NN=C1CCS(=O)(=O)C1	252453132	BHPHCFWEGGTPAC-UHFFFAOYSA-N	190.228	-1.356	30	10	AAEE	
Cn1cc(/C=N/NC(=N)N)c(O)n1	306248245	PWQOVGLBKSPHDR-XNWCZRBMSA-N	182.187	-1.057	30	10	AAEE	
N[C@H]1[C@H](O)[C@@H](N)[C@H](O)[C@@H](S)[C@@H]1O	306615021	MOSZCBUUFPCRPZ-FAEUDGQSSA-N	194.256	-2.964	30	10	AAEE	
O=C[C@H]1N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H]1O	307250388	LTHYMMYCSOUVQS-OUXNELDQSA-N	189.167	-3.193	30	10	AAEE	
C=C[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@H]1O	307265953	FVKKCTARYOKYJG-OOJXKGFFSA-N	187.195	-1.245	30	10	AAEE	
N#CCNC(=O)CN1C[C@H]2C[C@H]1[C@@H]2N	307659765	FGMUVCQVSPIPJU-BKPPORCPSA-N	194.238	-1.342	30	10	AAEE	
N[C@H]1N[C@@H]2NCN[C@@H]2[C@@H](S)N1	585664505	QDRYZGBFNPQIFJ-KLVWXMOXSA-N	175.261	-2.478	30	10	AAEE	
CN1CCN(C[C@@H]2CO2)[C@@H](CO)C1	699500089	NBAXTDUOCSDHFZ-RKDXNWHRSA-N	186.255	-1.007	30	10	AAEE	
C#CCONC(=O)CON	708681210	KSJNGCZNHWCXPE-UHFFFAOYSA-N	144.130	-1.442	30	10	AAEE	
C/N=C(/NC)N[C@H](CO)CN(C)C	716774122	CDPCAAPRFQGITB-ZETCQYMHSA-N	188.275	-1.296	30	10	AAEE	
C#CC[C@@H](COC)NS(N)(=O)=O	716904628	ZDKMECYHFINJPG-LURJTMIESA-N	192.240	-1.182	30	10	AAEE	
C#CC[C@H](O)CNC(=O)c1nc[nH]n1	717942674	KYLYSBUPPDDGJF-LURJTMIESA-N	194.194	-1.081	30	10	AAEE	
C[C@H](NC(=O)C1(N)CC1)[C]1NC#CN1	885211141	KHSMJDUOCWUOHQ-LURJTMIESA-N	193.230	-1.417	30	10	AAEE	
C[C@H](NC(=O)[C-]1C#CN(C)N1)C(N)=O	885802902	YGVISDNXKBJTEI-YFKPBYRVSA-N	195.202	-2.081	30	10	AAEE	
C#CCONC(=O)CO	1584287563	TXZUTYREPUHWAQ-UHFFFAOYSA-N	129.115	-1.340	30	10	AAEE	
N#CCN1CCN(CC(N)=O)C(=O)C1	1654691402	POWIZPRZJJRWPZ-UHFFFAOYSA-N	196.210	-1.861	30	10	AAEE	
NCC#CC(=O)NCC[C@H](O)CO	1882383301	MBGCRFDHXAWRPT-ZETCQYMHSA-N	186.211	-2.192	30	10	AAEE	
C[C@H](CC#N)NC(=O)[C@@H](CN)CO	1882802052	LQHUWHIKFNDXRB-RQJHMYQMSA-N	185.227	-1.028	30	10	AAEE	
C#CCNC(=O)CNC1=NCCN1C	1887687514	PTUWJGHYBAXGMB-UHFFFAOYSA-N	194.238	-1.373	30	10	AAEE	
C[C@H](N)C#CC(=O)NCCCC(N)=O	1889815705	BNUFWRZXDPGNOP-ZETCQYMHSA-N	197.238	-1.281	30	10	AAEE	
C[C@@H](N)C#CC(=O)N[C@@H]1CCOC1=O	1889815845	CUULBPCITBHJAW-RNFRBKRXSA-N	196.206	-1.231	30	10	AAEE	
C#C[C@H](CO)N[C@@]1(C(=O)O)CN[C@H]1C	1893265632	VVNSSCFPLLSFLM-OOZYFLPDSA-N	198.222	-1.615	30	10	AAEE	
C#CC[C@@H](N)C(=O)N1CC(O)(C#C)C1	1917123722	AAPXQJWEAGZPKC-MRVPVSSYSA-N	192.218	-1.457	30	10	AAEE	
CN=C(NC)N1CC(CC(N)=O)C1	1921770825	KOCHDVGEUGNRQU-UHFFFAOYSA-N	184.243	-1.001	30	10	AAEE	
Cn1cnnc1C#CCNCCO	1933472319	SHBAKQHLEJZEFM-UHFFFAOYSA-N	180.211	-1.252	30	10	AAEE	
N#CCCOCCN1CC(O)(CN)C1	1933892429	BNLHPIXJGWVLTP-UHFFFAOYSA-N	199.254	-1.078	30	10	AAEE	
O=C[C@H](O)[C@@H]1CNCCOC1	1934034651	ASRVAQYMHWXATI-RQJHMYQMSA-N	159.185	-1.218	30	10	AAEE	
C=C[C@H](CO)NC(=O)C(=O)OC	1935194993	DRMGBOCRQLSXGT-RXMQYKEDSA-N	173.168	-1.178	30	10	AAEE	
C=C(CO)CN1CC(C(N)=O)C1	1953623795	YYBCDMULAKYCDE-UHFFFAOYSA-N	170.212	-1.048	30	10	AAEE	
C#CC[C@H](O)CNC(=O)N1CC(N)C1	1955677411	MRPCESPDVCFQHP-QMMMGPOBSA-N	197.238	-1.277	30	10	AAEE	
C=C(CN1CCNC[C@@H]1C(N)=O)OC	1956833849	SBSFBALXJYDTJW-MRVPVSSYSA-N	199.254	-1.094	30	10	AAEE	
C#CC(=O)N1C[C@H]2C[C@@H](O)[C@@H](O)[C@H]1C2	1957059601	DBPSLGDRDQITNO-DQUBFYRCSA-N	195.218	-1.038	30	10	AAEE	
COCC#CC(=O)[C@@]1(O)CN[C@@H]1C	2209263603	DJXKUBNFIXVCNB-VXNVDRBHSA-N	183.207	-1.072	30	10	AAEE	
OCC#CCN1CC[C@H]1[C@@H](O)CO	2241832747	JYEVOCHNSMWXFX-IUCAKERBSA-N	185.223	-1.590	30	10	AAEE	
C#CC(CO)(CO)NC(=O)[C@@H]1C[C@@H]1N	2242274085	ZWPXCJCMVPESQO-RQJHMYQMSA-N	198.222	-2.194	30	10	AAEE	
N#CN/C(N)=N\CCC(=O)O	28234943	HMYIJMXRYOLEIA-UHFFFAOYSA-N	156.145	-1.154	30	10	AAEE	
O=C(NO)[C@H](O)[C@@H](O)C(=O)NO	34775649	MKAQBBFBVRZKIE-JCYAYHJZSA-N	180.116	-3.281	30	10	AAEE	
CN(CC(N)=O)C(=O)C/C(N)=N/O	37269399	KIODKIBDFVADAK-UHFFFAOYSA-N	188.187	-1.933	30	10	AAEE	
N#CCNC(=O)CN1CC(O)C1	70840473	MHDFBRZLLLOLCP-UHFFFAOYSA-N	169.184	-1.697	30	10	AAEE	
N#CCS(=O)(=O)NC1CC(O)C1	84443086	SSIILOPTSCCXRK-UHFFFAOYSA-N	190.224	-1.047	30	10	AAEE	
C#CCNC(=O)CN(C)C1CNC1	85258064	DWMLNDNVPDUELB-UHFFFAOYSA-N	181.239	-1.361	30	10	AAEE	
C/N=C(\N)NCC[C@@H](N)C(=O)O	200595678	XJPIABCWQMIHNO-SCSAIBSYSA-N	174.204	-1.678	30	10	AAEE	
NC(N)=N/C(N)=N/Cc1ccon1	215952745	ZOWAIVRUCAHOGQ-UHFFFAOYSA-N	182.187	-1.237	30	10	AAEE	
NC(N)=N/C(N)=N/Cc1ccn[nH]1	215998499	JKVLRYWHQFFOJB-UHFFFAOYSA-N	181.203	-1.502	30	10	AAEE	
N/N=C\NOCC[C@@H](N)C(=O)O	222561544	XUYVEXDGUWEISO-SCSAIBSYSA-N	176.176	-1.788	30	10	AAEE	
C#C[C@H](C)NC(=O)[C@H]1CNC(=O)CN1	230908590	HWLAECAQHFQRRD-NKWVEPMBSA-N	195.222	-1.788	30	10	AAEE	
O=C1NC[C@@H](C#CCO)[C@]12CCNC2	238674928	HWNRDRVAVXHAPF-PSASIEDQSA-N	194.234	-1.292	30	10	AAEE	
O=C[C@H](O)O[C@H](O)C(O)O	238695027	GWSRJJGBNXJVPO-FONMRSAGSA-N	152.102	-2.851	30	10	AAEE	
N#C[C@@H](N)CC(=O)N1CCNC1=O	261044790	DOMNFIVGVLREQQ-YFKPBYRVSA-N	182.183	-1.221	30	10	AAEE	
C=C(C)[C@@H](CO)N1C[C@H](O)[C@H](O)C1	306280681	UHWPLOSAXAAFSN-HLTSFMKQSA-N	187.239	-1.039	30	10	AAEE	
NC(=O)C1CN(/C(N)=N/O)C1	307486103	VCGSBPUICIWZQN-UHFFFAOYSA-N	158.161	-1.893	30	10	AAEE	
C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CC=O	379337967	AZRCTKBJVJAFFN-BNHYGAARSA-N	178.184	-1.961	30	10	AAEE	
N#C[C@@H](CNC[C@@H](O)C(N)=O)C1CC1	397375002	CRPNLJYFHDNGAD-JGVFFNPUSA-N	197.238	-1.028	30	10	AAEE	
C#C[C@H](O)[C@@H]1CNCCN1C	642825098	NKOVGRQWMAEPLV-YUMQZZPRSA-N	154.213	-1.116	30	10	AAEE	
C#CC(=O)N1C[C@@H](CO)[C@@H](CO)C1	705336187	MOFGPKWWGYWLNY-OCAPTIKFSA-N	183.207	-1.321	30	10	AAEE	
CC(C)(CNC(=O)C#CCN)C(N)=O	717564620	WNQMSAMISKFZEA-UHFFFAOYSA-N	197.238	-1.424	30	10	AAEE	
C=C[C@H](CO)NC(=O)c1nnc(N)[nH]1	717567290	DTDDWQMRPIKJNY-SCSAIBSYSA-N	197.198	-1.336	30	10	AAEE	
C#C[C@@H](CO)NCC(=O)OC	718155164	CZLLFNAFZNWIQO-LURJTMIESA-N	157.169	-1.257	30	10	AAEE	
C#C[C@@H](CO)N[C@@H](COC)C(=O)O	718163315	FKAWAKYRLWQKBJ-BQBZGAKWSA-N	187.195	-1.330	30	10	AAEE	
C[N+]1=C=C([C@H](O)C[C@@H]2CO2)NN1	885306152	ZMGPTELRFUVTCP-IYSWYEEDSA-N	170.192	-1.645	30	10	AAEE	
C[C@H](CN)[C@@H](O)[C-]1NC#CN1C	885310376	YXSXGYBBHVDBOS-RNFRBKRXSA-N	168.220	-1.115	30	10	AAEE	
CN1C#C[C-]([C@H](O)[C@@H](N)CO)N1	885325476	ZIADIBMQCQQMEV-CAHLUQPWSA-N	170.192	-2.390	30	10	AAEE	
C[C@H]1CN(C(=O)[C-]2C#CON2)C[C@@H]1N	885758906	OUECEDJUHAXCCX-BQBZGAKWSA-N	194.214	-1.180	30	10	AAEE	
O[C@H]1CCOC[C@@H]1NC[C-]1C#CON1	885892527	XYEANDRYMFAJHA-IUCAKERBSA-N	197.214	-1.247	30	10	AAEE	
N[C@@H]1CCC[C@H]2C(=O)N(O)NC(=O)[C@@H]12	953123349	IZZHWHYUCPBMSV-HSUXUTPPSA-N	199.210	-1.007	30	10	AAEE	
CCNS(=O)(=O)N1CC(=NO)C1	1881273346	FJLHENRCOQYWEG-UHFFFAOYSA-N	193.228	-1.014	30	10	AAEE	
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C#CCN[C@@]1(C(=O)O)CNCCOC1	1893321947	VQAOZDFBRRWKOK-VIFPVBQESA-N	198.222	-1.348	30	10	AAEE	
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C#CCN(CCO)C(=O)CON	1933461318	LCXYHVFTBGWDFM-UHFFFAOYSA-N	172.184	-1.669	30	10	AAEE	
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C#CC1(O)CN(CC2(N)COC2)C1	1954116462	BUMNKKOSAZDTIQ-UHFFFAOYSA-N	182.223	-1.606	30	10	AAEE	
C#CCC[C@@H](N)C(=O)N(C)CC(N)=O	1955348749	WDMVIAACFBXTMF-SSDOTTSWSA-N	197.238	-1.329	30	10	AAEE	
C#CCOCC(=O)NCC(=O)NCC	1963740029	QQEDIQAUWONZBZ-UHFFFAOYSA-N	198.222	-1.112	30	10	AAEE	
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C=CCC1(O)CN(C[C@H](N)CO)C1	2241788094	RSAGDHWDFILAAV-QMMMGPOBSA-N	186.255	-1.071	30	10	AAEE	
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CN/C(=N\N)N[C@@H](C)c1nncn1C	164659914	YNKNSYXIVPLVMR-YFKPBYRVSA-N	197.246	-1.085	30	10	AAEE	
CO/N=C(/C(N)=O)C(=O)OC	195797796	WDOIQPCJQQDJTD-CLTKARDFSA-N	160.129	-1.353	30	10	AAEE	
O=C1C=C[C@@](O)(CO)OC1	196412011	RGCSDTXDIBGXMG-LURJTMIESA-N	144.126	-1.177	30	10	AAEE	
C[C@H]1CN(/C(N)=N/O)C[C@@H](CO)O1	230024923	VNVCQBAUTBOTPR-WDSKDSINSA-N	189.215	-1.228	30	10	AAEE	
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CN(C)CCNC(=O)[C@H](N)CS	238307174	UNNDPNUTYQKYAK-ZCFIWIBFSA-N	191.300	-1.079	30	10	AAEE	
C[C@@H]1N[C@H](CC(=O)NO)[C@@H](O)[C@@H]1O	238398618	LLQUDXMYZDROOP-ZXMNWKEDSA-N	190.199	-2.036	30	10	AAEE	
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N#Cc1cnn(C(=O)CC(N)=O)c1N	306619545	VEIKJGFOSKHRID-UHFFFAOYSA-N	193.166	-1.147	30	10	AAEE	
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NC1=C=N[C-](Cl)N=C1N1NC#CN1	642836053	PTZQLASTHSZNCV-UHFFFAOYSA-N	195.593	-1.160	30	10	AAEE	
CN(CC#N)C(=O)c1nn[nH]n1	701256262	YESIMIPJLPLWCU-UHFFFAOYSA-N	166.144	-1.205	30	10	AAEE	
C#C[C@@H](CO)NC[C@@H]1CN(C)CCO1	718178193	MQFODYUBPIIZED-VHSXEESVSA-N	198.266	-1.099	30	10	AAEE	
CC1(C(=O)O)CN(C[C]2NC#CN2)C1	885213327	SRURGMALTKFYFW-UHFFFAOYSA-N	194.214	-1.006	30	10	AAEE	
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C#CC(=O)N[C@@H](C)[C@@H](O)C(=O)O	1880588973	OZGHJMHGXYUUGX-UJURSFKZSA-N	171.152	-1.430	30	10	AAEE	
C#CCC[C@@H](NC(=O)CO)C(=O)O	1882342431	UBIMDMGWQIHNLJ-ZCFIWIBFSA-N	185.179	-1.039	30	10	AAEE	
C#CCN1C[C@H](O)[C@@H](O)[C@H]1C(=O)O	1883946475	WXDQYYDZKZNIHW-LYFYHCNISA-N	185.179	-1.890	30	10	AAEE	
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C#CCN1CC[C@H](NC[C@@H](O)CO)C1	1903116713	IUNIAIRHORTIPP-VHSXEESVSA-N	198.266	-1.363	30	10	AAEE	
C#CC1(F)CN(C[C@@H](O)CO)C1	1923809676	QXLGRDMVMITGFM-SSDOTTSWSA-N	173.187	-1.003	30	10	AAEE	
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N#CCNC(=O)C(=O)N1CCCCN1	1957286013	VZNIAZDVQNPWDG-UHFFFAOYSA-N	196.210	-1.247	30	10	AAEE	
O=C(CS)N1CC[C@@H]1[C@@H](O)CO	2241825515	OWUZRNXFGPYELM-RITPCOANSA-N	191.252	-1.130	30	10	AAEE	
C[C@@H](N)C#Cc1n[nH]c(=N)n1N	2297007283	LLAHHJWQWIJIHI-SCSAIBSYSA-N	166.188	-1.897	30	10	AAEE	
OC[C@@H]1O[C@@H](S)[C@@H](O)[C@H](O)[C@H]1O	22066948	JUSMHIGDXPKSID-QYESYBIKSA-N	196.224	-2.284	30	10	AAEE	
COCCOCCN/C(N)=N/O	52834148	UNPOJEXFFSRLCB-UHFFFAOYSA-N	177.204	-1.057	30	10	AAEE	
O=C1C=C(CO)N=C[C@@H]1O	116419397	RMZOQYUWCPSHBD-LURJTMIESA-N	141.126	-1.123	30	10	AAEE	
C[C@](O)([C@H](O)C=O)[C@H](O)[C@H](O)CO	141737655	HEVPOMZWTZQALZ-GBNDHIKLSA-N	194.183	-2.989	30	10	AAEE	
N#CCC(=O)N1CCOC[C@H]1C(N)=O	158937378	JJWHQNACLJYDHB-LURJTMIESA-N	197.194	-1.387	30	10	AAEE	
CN/C(=N\N)NCCc1nncn1C	164714980	CJSUEYJKSRQEQZ-UHFFFAOYSA-N	197.246	-1.604	30	10	AAEE	
CC#CCNC(=O)[C@H]1CNC(=O)CN1	230906358	CPPKSQDLWFPILO-SSDOTTSWSA-N	195.222	-1.786	30	10	AAEE	
C#CCC(=O)N[C@@H](C(=O)O)[C@@H](C)O	235227209	VUGWATGJZPMWRY-IYSWYEEDSA-N	185.179	-1.040	30	10	AAEE	
C#CC(=O)N1CC[C@@H](CO)[C@@H](O)C1	306179131	QTCLYNPIURHRJS-YUMQZZPRSA-N	183.207	-1.179	30	10	AAEE	
C=C[C@H](O)[C@]12NC(=O)[C@H](C)[C@@H]1OC2=O	306472321	SWIGNJVYZCQLAW-OLHMAJIHSA-N	197.190	-1.037	30	10	AAEE	
Cn1nnnc1CN/C(N)=N/N	306561290	SPEXHNKHTQJBBA-UHFFFAOYSA-N	170.180	-2.512	30	10	AAEE	
N#CC1(C(=O)N[C@H]2CONC2=O)CC1	307370210	OTXAHIQBABUCAZ-YFKPBYRVSA-N	195.178	-1.164	30	10	AAEE	
C#CC[C@H]1NC(=O)N(CCO)C1=O	307579595	QAUPTILQGSGBCL-ZCFIWIBFSA-N	182.179	-1.078	30	10	AAEE	
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O=C(/C=C\C(=O)OCO)CO	383824832	PUQPFEBXZHRACQ-UPHRSURJSA-N	160.125	-1.403	30	10	AAEE	
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=NO	388509050	QECAMBVYISPTOG-BXKVDMCESA-N	179.172	-2.090	30	10	AAEE	
C#CC(=O)NC[C@H](O)CNC	687710372	HBXICTHCPVRCEQ-ZCFIWIBFSA-N	156.185	-1.684	30	10	AAEE	
C#CCOC(=O)[C@@H](O)CN	706835521	IBAZZWGHOMIXIC-YFKPBYRVSA-N	143.142	-1.518	30	10	AAEE	
C#C[C@@H](CO)NC[C@@H](O)CN(C)C	718173299	QOGOOZWDUYJRKL-DTWKUNHWSA-N	186.255	-1.507	30	10	AAEE	
C[C@@H](N)[C@@H]1CN([C]2NC#CN2)CCO1	885216159	OUNCBDWLHKFPCE-SFYZADRCSA-N	195.246	-1.407	30	10	AAEE	
CC(=O)C1=C=[N+](C[C@H](C)O)NN1	885308682	UNOHPFOEGXINLG-YFKPBYRVSA-N	170.192	-1.455	30	10	AAEE	
N[C@@H](CN1C#CNN1)[C@@H]1CCOC1	885408509	KPTJGDMVHOTVMI-SFYZADRCSA-N	182.227	-1.407	30	10	AAEE	
C[N+]1=C=C(C(=O)[C@H]2CCCCN2)NN1	885687649	ZEFHKASLUFGGGO-SSDOTTSWSA-N	195.246	-1.084	30	10	AAEE	
O=C(N[C@@H]1CCNC1=O)[C-]1C#CON1	885743312	SQANBOILOZYAQI-RXMQYKEDSA-N	194.170	-1.981	30	10	AAEE	
CN1C#C[C-](CN[C@H]2COC[C@@H]2O)N1	885850089	ITPYYXVOAQESEC-IUCAKERBSA-N	196.230	-1.721	30	10	AAEE	
CC#CCN[C@@H](C)CNC(=O)C(N)=O	1266967770	PNOIDLUEPWYDHK-ZETCQYMHSA-N	197.238	-1.411	30	10	AAEE	
CC(=O)[N+]1=C(C([O])=O)C(=N)C#C1	1615166887	GGIPKGCGOPYDTO-UHFFFAOYSA-N	164.120	-1.062	30	10	AAEE	
CCN(CCO)C(=O)[C@H](O)C=O	1866358873	OCGYSHGPHHUYAU-ZCFIWIBFSA-N	175.184	-1.613	30	10	AAEE	
C=C[C@H](N)C(=O)NCC(=O)NC	1880959496	YUOAMMWCUKQVBE-YFKPBYRVSA-N	171.200	-1.638	30	10	AAEE	
C#CC(=O)NC(C)(C)[C@H](O)C(=O)O	1881790405	KJQOYTHMAPIXAF-ZCFIWIBFSA-N	185.179	-1.040	30	10	AAEE	
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O=C(O)C#CCNC(=O)[C@@H]1C=CCN1	1884598185	WFNYLBXAQQYYQF-ZETCQYMHSA-N	194.190	-1.281	30	10	AAEE	
C=C[C@@H](N)C(=O)N1CCN(C)C(=O)C1	1886067359	REXAWRDFNCGISR-SSDOTTSWSA-N	197.238	-1.200	30	10	AAEE	
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CN(C)CC1(OCC#CCO)CNC1	1892539137	KAMFPRBQHWNVCY-UHFFFAOYSA-N	198.266	-1.098	30	10	AAEE	
C#C[C@@H](CO)N[C@]1(C(=O)O)CCNC1	1893019789	CYOYZSMLTRGRCZ-IONNQARKSA-N	198.222	-1.613	30	10	AAEE	
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NC(=O)NC1CN(C(=O)CS)C1	1953591938	FNIFXOQTHWFTRO-UHFFFAOYSA-N	189.240	-1.205	30	10	AAEE	
C[C@@H]1CN(CC#CCO)CC(=O)N1	1953834932	DQOOEOFWIUIQOE-MRVPVSSYSA-N	182.223	-1.198	30	10	AAEE	
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CON1CC[C@H](NC(=O)C#CCN)C1	1956978643	MSWRGAGPUFLTPQ-QMMMGPOBSA-N	197.238	-1.300	30	10	AAEE	
C=CCS(=O)(=O)C[C@@H](O)CN	2241451772	JGPOISGQEDOIRU-LURJTMIESA-N	179.241	-1.093	30	10	AAEE	
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C#C[C@@H](NN)[C@@H]1CN(C)CCO1	234305982	AMENMSVZRLLDHW-SFYZADRCSA-N	169.228	-1.218	30	10	AAEE	
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CC/N=C(/NN)N[C@H]1CCNC1=O	575525424	DQSLVSFFHBAILR-YFKPBYRVSA-N	185.231	-1.696	30	10	AAEE	
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C#CCN(CCOC)C[C@H](O)CN	1881807833	PSSBOZRFZUTTIE-SECBINFHSA-N	186.255	-1.112	30	10	AAEE	
C=C1CC(C(=O)NC[C@@H](O)C(N)=O)C1	1885733657	MWXRLGCXXABNBK-SSDOTTSWSA-N	198.222	-1.085	30	10	AAEE	
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CC#CCCN1C[C@H](O)[C@H](O)[C@H]1CO	1899710958	UDRIMVHJUXRFFA-KXUCPTDWSA-N	199.250	-1.202	30	10	AAEE	
C#C[C@]1(O)CCN(C(=N)NN)C1	1921769748	AXRKDSAYRBMBTQ-ZETCQYMHSA-N	168.200	-1.546	30	10	AAEE	
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CN(O)C(=O)[C@@H](N)CO	1931759304	RNSJESXMRDXEBD-VKHMYHEASA-N	134.135	-1.846	30	10	AAEE	
N#C[C@]1([C@H](O)CO)CCNC1	1952757366	QCYNASYIGRNBCS-RNFRBKRXSA-N	156.185	-1.157	30	10	AAEE	
C#CCNC(=O)CC[C@H](O)CN	1953355733	BSBCCXCJGGTEDP-ZETCQYMHSA-N	170.212	-1.164	30	10	AAEE	
CCNC(=NC)N[C@H](CO)[C@H](C)O	1954185261	BTNSWYCIXSYCAZ-NKWVEPMBSA-N	189.259	-1.087	30	10	AAEE	
C#C[C@H]1CCN1C(=O)[C@@H]1C[C@H](O)CN1	1956421094	OIXGWLZVJDAXHC-CIUDSAMLSA-N	194.234	-1.057	30	10	AAEE	
C#C[C@@H](CO)NC(=O)C1(O)CC1	1963834749	CTLWMCFONAOROQ-LURJTMIESA-N	169.180	-1.378	30	10	AAEE	
C#C[C@@H]1COCCN1C(=O)[C@@H](N)CO	2208750337	XHDIRMWIWSUQNO-SFYZADRCSA-N	198.222	-1.833	30	10	AAEE	
CN(O)C(=O)[C@H]1CC[C@H](O)CN1	2241252627	UHBMIKHRXQDJSI-NTSWFWBYSA-N	174.200	-1.053	30	10	AAEE	
C#C[C@@H](CO)N=c1[nH]nc(C(=O)O)o1	2242445607	RILNXYDDCSISAC-BYPYZUCNSA-N	197.150	-1.404	30	10	AAEE	
O=C1C=C[C@H](O)O[C@H]1O	38462364	VLVNDMDSUXOVRN-RFZPGFLSSA-N	130.099	-1.221	30	10	AAEE	
NC(N)(C=O)[C@@H](O)[C@H](O)[C@H](O)CO	60174379	NGLYNYCTILIOBK-WDCZJNDASA-N	194.187	-4.126	30	10	AAEE	
CNNOS(=O)(=O)O	100516616	PNKROZQJODUVBZ-UHFFFAOYSA-N	142.136	-1.555	30	10	AAEE	
NC(=N\O)/C(=N/O)C(=O)O	104565156	XOKOYQXIOOBOIR-KTAJNNJTSA-N	147.090	-1.352	30	10	AAEE	
C#CC(=O)N1C[C@H](O)C[C@@H]1C(=O)OC	166339191	RHHGSZQBZHZCFT-RNFRBKRXSA-N	197.190	-1.246	30	10	AAEE	
N[C@H]1NC(=O)NC(=O)[C@@H]1[N+](=O)[O-]	206463050	SKMHDGRJZSUJRE-NCGGTJAESA-N	174.116	-2.244	30	10	AAEE	
C[C@H]1OCC[C@]1(O)CN/C(N)=N/N	227170335	XUEJXYWODJJODO-VDTYLAMSSA-N	188.231	-1.696	30	10	AAEE	
C[C@H]1CN(/C(N)=N/O)C[C@H](CO)O1	230024933	VNVCQBAUTBOTPR-NTSWFWBYSA-N	189.215	-1.228	30	10	AAEE	
C[C@H](C#N)NC(=O)CC(N)=O	306430638	ZUNYZRGMRBXOHS-SCSAIBSYSA-N	155.157	-1.110	30	10	AAEE	
C#CC(=O)NCCn1nnc(C)n1	306474427	VWAXZSUKYZFYBB-UHFFFAOYSA-N	179.183	-1.269	30	10	AAEE	
C#CC(=O)NC1CN(C(C)=O)C1	306650208	FGJLZEKAOFCWJI-UHFFFAOYSA-N	166.180	-1.034	30	10	AAEE	
OC[C@@]1(O)O[C@H](CS)[C@@H](O)[C@@H]1O	307070856	WBLRJHMBCLZWTQ-ARQDHWQXSA-N	196.224	-2.282	30	10	AAEE	
C=CCNCC(=O)N[C@@H]1CCNC1=O	710447204	QHDLUPFLJHRWJL-SSDOTTSWSA-N	197.238	-1.233	30	10	AAEE	
NCC#CC(=O)N[C@@H]1CCNC1=O	717567428	GOVNFDUZEMDDNI-ZCFIWIBFSA-N	181.195	-2.047	30	10	AAEE	
C#CC[C@H](CO)N1C[C@H](N)C1=O	717757524	CHMSYJLNLYTGOH-RQJHMYQMSA-N	168.196	-1.460	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@]12CNC[C@@H]1C2	718210709	PBJHLGBSOZACQD-XKSSXDPKSA-N	194.234	-1.294	30	10	AAEE	
Cn1ncc(C(=O)NO)c1CN	721413060	CZOGPBYHIQQKSK-UHFFFAOYSA-N	170.172	-1.002	30	10	AAEE	
CCC[N+]1=C=C([C@@H](N)C#N)NN1	885277491	ALANFDRIUNRPQB-LURJTMIESA-N	166.208	-1.164	30	10	AAEE	
CC1=C(C(=O)N[C@@H](C)CN)C#CNN1	885688157	LVPQSRLQMKXSEY-LURJTMIESA-N	194.238	-1.208	30	10	AAEE	
NC1CN(C(=O)CCN2C#CNN2)C1	885767763	QSBWJYMDILQDDV-UHFFFAOYSA-N	195.226	-2.211	30	10	AAEE	
C#CCC(=O)N1NC(=O)C[C@H]1C(=O)O	885799410	HOLCWTYMUOFSPM-YFKPBYRVSA-N	196.162	-1.274	30	10	AAEE	
CN1C#CN[C-]1N1C[C@@H](O)[C@H](CO)C1	885850386	QHTJUOHBUMECMS-JGVFFNPUSA-N	196.230	-1.828	30	10	AAEE	
C=C(CO)C(=O)NC[C@H](O)[C@@H](C)O	1329601638	KJWZZJFZFPPLKJ-RQJHMYQMSA-N	189.211	-1.607	30	10	AAEE	
C=CCNC(=O)[C@@H]1NC[C@@H](O)[C@H]1O	1877833114	OXWVASKNRJTGPG-FSDSQADBSA-N	186.211	-2.018	30	10	AAEE	
C=C[C@@H](C)ONC(=O)[C@H](O)CN	1880597327	GLCGGFJCFTZVTQ-PHDIDXHHSA-N	174.200	-1.072	30	10	AAEE	
C#C[C@H](N)CO[C@H]1COC[C@H]1O	1880674058	KXGPMSTYPXQXEW-RNJXMRFFSA-N	171.196	-1.277	30	10	AAEE	
C[C@H](O)C(=O)N1CCNC[C@H]1C#N	1882342450	UDHOEWAYOGUVLF-NKWVEPMBSA-N	183.211	-1.309	30	10	AAEE	
C=C[C@H](N)C(=O)N1C[C@@H](O)[C@H](O)C1	1882538033	FPXNWQAOELVXPR-RRKCRQDMSA-N	186.211	-1.936	30	10	AAEE	
C=CCNC(=O)CNC(=O)C=CCN	1884328888	UODNJEXFRJPBGB-UHFFFAOYSA-N	197.238	-1.080	30	10	AAEE	
O=CCN1CC([C@@H]2NC(=O)NC2=O)C1	1886471076	NPNFSJUCWDIEQL-LURJTMIESA-N	197.194	-1.675	30	10	AAEE	
C=C(C)CC(=O)NC1(C(N)=O)CNC1	1890964214	RVNICBKUEWDXRF-UHFFFAOYSA-N	197.238	-1.104	30	10	AAEE	
C#CCONC1(C(=O)O)CNC1	1892922330	RPFDLXLHMYJKIE-UHFFFAOYSA-N	170.168	-1.433	30	10	AAEE	
C#CC(=O)NC1(C)CS(=O)(=O)C1	1918371639	VMNSMHNJFNNYHT-UHFFFAOYSA-N	187.220	-1.077	30	10	AAEE	
N#CCCS(=O)(=O)NC1CNC1	1925851844	ONXCKZAJWHETAT-UHFFFAOYSA-N	189.240	-1.209	30	10	AAEE	
C#CC(=O)Cn1cnnn1	1928688371	GUUJRIFLQXZQPH-UHFFFAOYSA-N	136.114	-1.125	30	10	AAEE	
C#CCN(CCO)C(=O)CCON	1935255690	QJDRAMAVULOQGT-UHFFFAOYSA-N	186.211	-1.279	30	10	AAEE	
C#C[C@H](NN)[C@H]1Cc2nncn2C1	1953872446	JLTMCEWCJCIVHH-BQBZGAKWSA-N	177.211	-1.085	30	10	AAEE	
O=C1C=C([C@H](O)CO)OC1	3644504	ZKKWNLUNMKLFKO-RXMQYKEDSA-N	144.126	-1.177	30	10	AAEE	
N/N=C(/N)NC[C@@H]1CCOC1	39136571	SRMAQRJDDMJWAA-YFKPBYRVSA-N	158.205	-1.199	30	10	AAEE	
COC[C@H](O)CN(C)/C(N)=N/O	52834742	KCGWCAIYXRAWLG-RXMQYKEDSA-N	177.204	-1.371	30	10	AAEE	
C#CCCNC(=O)C(=O)NCC#N	69791377	YFIUFIDBUXTVKD-UHFFFAOYSA-N	179.179	-1.234	30	10	AAEE	
C[C@@H](CNC[C@@H](O)CO)/C(N)=N/O	85249651	PJPSQOXADZGDHV-NTSWFWBYSA-N	191.231	-1.688	30	10	AAEE	
N[C@H]1C(=O)N[C@H]1S	104650392	AEHXBAQKRFYEGO-VRKGVYIXSA-N	118.161	-1.301	30	10	AAEE	
N#CCSCC(=O)N[C@@H]1CNC1=O	142510815	OLYXESNXYAOOEI-RXMQYKEDSA-N	199.235	-1.142	30	10	AAEE	
O=C[C@H](O)/C(=C\F)[C@H](O)[C@H](O)CO	148842405	FLTGKRAXBIHWTK-DMYIIJEUSA-N	194.158	-1.886	30	10	AAEE	
O=CCS(=O)(=O)N1CCOCC1	223259076	AUXKADJZCBHMOM-UHFFFAOYSA-N	193.224	-1.153	30	10	AAEE	
CC[C@H](C#N)NC[C@@H](O)C(N)=O	228692358	MKBGXQKQINZOOW-PHDIDXHHSA-N	171.200	-1.276	30	10	AAEE	
NN=C[C@H](O)[C@@H](O)[C@@H](O)CO	255968755	DDYSEMXAEFWYGX-VAYJURFESA-N	164.161	-2.994	30	10	AAEE	
O=C[C@H](O)[C@@H]1OC[C@H](O)[C@@H]1O	256010276	WZYRMLAWNVOIEX-BXKVDMCESA-N	162.141	-2.333	30	10	AAEE	
C[C@H](C#N)NC(=O)Cn1cnnn1	306443126	LXFJWIGYYJKSHV-RXMQYKEDSA-N	180.171	-1.299	30	10	AAEE	
CN1CCN(CC(N)=O)C[C@@H]1C#N	306781321	DQTZQAXCEHCQJB-ZETCQYMHSA-N	182.227	-1.389	30	10	AAEE	
N#CCS(=O)(=O)n1cnc(N)n1	307358158	DMKYYLKEACVAHG-UHFFFAOYSA-N	187.184	-1.438	30	10	AAEE	
C#CCON1C[C@@H](N)C1=O	307622962	DBWYNHZWXRQIES-RXMQYKEDSA-N	140.142	-1.279	30	10	AAEE	
C[C@H](C#N)OCCNC[C@H](O)CO	308180955	HHZIEGKONDGFOU-SFYZADRCSA-N	188.227	-1.142	30	10	AAEE	
NC(CCO)=NO[C@H]1CCNC1=O	308393116	ZXBCTYIXIKRDPB-YFKPBYRVSA-N	187.199	-1.454	30	10	AAEE	
O=C[C@H](O)C[N+](=O)[O-]	687761017	ZRZVLMMRTDOQKG-GSVOUGTGSA-N	119.076	-1.177	30	10	AAEE	
C[C@@H](C#N)N1CCOC[C@]1(CN)CO	693994850	QTBORRSXCOIKOE-IUCAKERBSA-N	199.254	-1.080	30	10	AAEE	
C=CCNC(=O)N[C@H]1CNC[C@H]1O	699950317	HPDPDVWOGDPZML-NKWVEPMBSA-N	185.227	-1.196	30	10	AAEE	
C#C[C@H](CO)NC(N)=O	718194131	TYTKJQPYQFZSQT-SCSAIBSYSA-N	128.131	-1.351	30	10	AAEE	
N[C@H]1C[C@@H](CN=C2NC(=O)C(=O)N2)C1	722142247	DKWNCJCDXKLNED-SYDPRGILSA-N	196.210	-1.674	30	10	AAEE	
NC1(CNC(=O)[C]2C#CNN2)CC1	885199449	LUIBIEHWSZKFGY-UHFFFAOYSA-N	179.203	-1.805	30	10	AAEE	
C[C@H](NC(=O)[C]1C#CNN1)C1CNC1	885211026	XTAMPKDHGGAHFD-LURJTMIESA-N	193.230	-1.689	30	10	AAEE	
N#CCCC[N+]1=C=C(N)NN1	885239481	NZHAVQSFOWYODE-UHFFFAOYSA-N	152.181	-1.205	30	10	AAEE	
C[C@@H]1CNCCN1C(=O)[C-]1C#CON1	885757303	DDBCLHCNNALUKU-SSDOTTSWSA-N	194.214	-1.166	30	10	AAEE	
N#CCC(=O)Nn1ccc(O)nc1=O	1168869965	YMNGZMGKEXTIBH-UHFFFAOYSA-N	194.150	-1.067	30	10	AAEE	
C=C(CC)C(=O)NC(C(N)=O)C(N)=O	1539921412	SHVQNVGVYQTOLY-UHFFFAOYSA-N	199.210	-1.592	30	10	AAEE	
O=C[C@H](O)C(=O)Nc1nn[nH]n1	1866089654	XIHOZOUNECSHBW-REOHCLBHSA-N	171.116	-2.302	30	10	AAEE	
C[C@H](O)C(=O)NC(C#N)C#N	1880251650	DNKCPSMHJZAOBZ-BYPYZUCNSA-N	153.141	-1.101	30	10	AAEE	
N#CCO[C@@H]1CS(=O)(=O)C[C@@H]1N	1880717032	WCJBMIJDPADHCN-NTSWFWBYSA-N	190.224	-1.349	30	10	AAEE	
C#CCOC(=O)[C@@H](N)CCC(N)=O	1884195038	CSGVDBRYENZZIA-LURJTMIESA-N	184.195	-1.244	30	10	AAEE	
O=C(CCNCCCO)NO	1891622969	DUFFTBCUGRCBKU-UHFFFAOYSA-N	162.189	-1.146	30	10	AAEE	
N#CCNC(=O)[C@@H]1[C@@H]2NCCO[C@H]21	1929944052	ATXJELSHQXMLRK-VQVTYTSYSA-N	181.195	-1.387	30	10	AAEE	
NN=C1C(=NO)CCc2c1no[n+]2[O-]	1933238703	QSNMOODWSWIBMV-UHFFFAOYSA-N	197.154	-1.253	30	10	AAEE	
OCC#CCN1C[C@H](CO)[C@@H](CO)C1	1934386855	GKIKQOTZAAPXPP-NXEZZACHSA-N	199.250	-1.485	30	10	AAEE	
NOCC#CCO	1934394727	BIZHKHSSRXHJHZ-UHFFFAOYSA-N	101.105	-1.128	30	10	AAEE	
CC1(CO)CN(CC(=O)NCC#N)C1	1935346608	CHPNMJCJZGEHJQ-UHFFFAOYSA-N	197.238	-1.060	30	10	AAEE	
C#CCOC1CN(C[C@H](N)CCN)C1	1955334725	LFYVHTGUDUYYQZ-SECBINFHSA-N	197.282	-1.004	30	10	AAEE	
CC#CCOC[C@]1(O)CNC[C@H]1O	2242232235	DALSZQVVFRGURY-RKDXNWHRSA-N	185.223	-1.279	30	10	AAEE	
N/N=C(\N)c1ncnnc1N	4620720	UODSNZOKFSWRHZ-UHFFFAOYSA-N	153.149	-1.967	30	10	AAEE	
O=C[C@@H](O)[C@@H]1OC[C@@H](O)[C@H]1O	33789789	WZYRMLAWNVOIEX-KAZBKCHUSA-N	162.141	-2.333	30	10	AAEE	
N[C@H](C(=O)O)[C@H]1C[C@@H](O)N(O)C1=O	34180009	NEHCSLSRNPOSKS-JJYYJPOSSA-N	190.155	-2.046	30	10	AAEE	
C#CC(=O)N1CCNC[C@@H]1C#N	85806381	CAQXZSKDPIMWOI-ZETCQYMHSA-N	163.180	-1.056	30	10	AAEE	
Cn1cnc(CCNC/C(N)=N/O)n1	87766145	HGFOTQBESIJNEU-UHFFFAOYSA-N	198.230	-1.306	30	10	AAEE	
O=CCN1CCO[C@H](CO)C1	88092786	GIYXSXJWPZXOEU-ZETCQYMHSA-N	159.185	-1.122	30	10	AAEE	
C#CC[C@@H](N)C(=O)N[C@H](C)C(=O)O	128476970	XAJDRUDXNXZVCE-PHDIDXHHSA-N	184.195	-1.074	30	10	AAEE	
NC(N)=NCC1CC(N)(C(=O)O)C1	143813714	ZMPRCSAHGQJZNT-UHFFFAOYSA-N	186.215	-1.548	30	10	AAEE	
N#CCNCCS(=O)(=O)O	220801162	XJJKONSYLFSCPM-UHFFFAOYSA-N	164.186	-1.013	30	10	AAEE	
C=CC[C@@](N)(CO)C(N)=O	238571156	NPPFEVYBLSVJHW-ZCFIWIBFSA-N	144.174	-1.262	30	10	AAEE	
N#C[C@@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@H]1O	306219895	NIQYIVHZXHYOLU-QKCLAQEOSA-N	198.222	-1.703	30	10	AAEE	
N[C@H](C=O)[C@@H]1OC[C@@H](O)[C@H]1O	306234767	NSVUVCYTBSRSSB-KAZBKCHUSA-N	161.157	-2.367	30	10	AAEE	
C#C[C@H](OC=O)[C@H](O)CO	306241586	ICTVTMHIKAVQFF-RITPCOANSA-N	144.126	-1.486	30	10	AAEE	
CC#CC(=O)NCCn1ncnn1	306316931	HMUQQEONEXFISC-UHFFFAOYSA-N	179.183	-1.187	30	10	AAEE	
CO[C@@H]1OC[C@H](O)[C@@H](C#N)[C@H]1O	306919149	DJGLFRKWUUJWCV-XZBKPIIZSA-N	173.168	-1.149	30	10	AAEE	
O=C1NC[C@@H](C(=O)C=NO)C(=O)N1	308177190	BDQJPAKXMBGWES-VKHMYHEASA-N	185.139	-1.529	30	10	AAEE	
CN1C[C@@H](C(=O)NCC#N)NC1=O	597029605	GAXPFNHLDTXIOO-YFKPBYRVSA-N	182.183	-1.350	30	10	AAEE	
NCC1=S=C=C(CN2C#CNN2)N1	642838879	JUGINKOIKYCOHM-UHFFFAOYSA-N	195.251	-2.060	30	10	AAEE	
C#C[C@@H](C)NC(=O)C[C@H](O)CN	703303522	QTRQSMAJIWNSRV-RQJHMYQMSA-N	170.212	-1.166	30	10	AAEE	
O=C(NCC#CCO)[C@H]1CCCN1	717468186	SNUOMKQXEADYFC-MRVPVSSYSA-N	182.223	-1.150	30	10	AAEE	
C[C@H](N)C(=O)NCC#CC(=O)O	717471871	JAVRHYHJZIQULS-YFKPBYRVSA-N	170.168	-1.462	30	10	AAEE	
CNCC1=C=C(C2=[C]NC#CN2)NN1	885202535	TUWLHDIEGKCURD-UHFFFAOYSA-N	188.214	-1.564	30	10	AAEE	
N[C@H]1COCC[C@H]1OC[C]1C#CNN1	885216960	WSYXNTHQCZSITO-DTWKUNHWSA-N	196.230	-1.280	30	10	AAEE	
CN(CCN)C1=NC(=C=N)NC#C1	885354402	CTYHXGJVYZJTLT-UHFFFAOYSA-N	177.211	-1.071	30	10	AAEE	
O=C1C#C/C(=C2\NNC(=O)O2)NN1	885375248	XGRSTDWAHGKKES-HYXAFXHYSA-N	180.123	-1.962	30	10	AAEE	
N=C1NN/C(=C2/C#CC(=O)NN2)N1N	885611835	YQCIUMQYSIGBRH-HWKANZROSA-N	193.170	-2.988	30	10	AAEE	
COC(=O)CNC(=O)[C@@H](O)C=O	1866092708	YOTZASCGSNFNBJ-BYPYZUCNSA-N	175.140	-2.165	30	10	AAEE	
C#CCN(C)C(=O)[C@@H](O)[C@H](C)N	1880594476	BJLQIDQFKWFDRP-BQBZGAKWSA-N	170.212	-1.214	30	10	AAEE	
COC(=O)[C@@H](N)C[S@](=O)CC#N	1881295340	KJQUWKPUPMGMJO-IXIIUGLYSA-N	190.224	-1.241	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@H]1COC[C@@H]1O	1882538873	QJBNRVXIFMQJOA-ACZMJKKPSA-N	186.211	-1.624	30	10	AAEE	
C=C[C@H](N)C(=O)NC1(CO)COC1	1882930688	UCIYSJCTKLBKON-LURJTMIESA-N	186.211	-1.623	30	10	AAEE	
C=C[C@H](O)CNCc1nnnn1C	1883341463	ALNOIFYXZZSXHU-LURJTMIESA-N	183.215	-1.153	30	10	AAEE	
NCC(=O)NCC#Cc1ccnnc1	1897204504	JDEUWUJMKVTILL-UHFFFAOYSA-N	190.206	-1.097	30	10	AAEE	
C#CC1(O)CN(C(=O)CNCC)C1	1917123826	CQKQMWXWNRSRPS-UHFFFAOYSA-N	182.223	-1.198	30	10	AAEE	
N#C[C@@H]1CCN(C(=O)[C@H](N)CO)C1	1931755863	UQIXILAQNNLZFJ-NKWVEPMBSA-N	183.211	-1.322	30	10	AAEE	
N#C[C@@H]1CN(C(=O)[C@@H](N)CO)CCO1	1931760446	JOMWFFWSWQYFGY-RQJHMYQMSA-N	199.210	-1.943	30	10	AAEE	
NNc1nc(=NCC#CCO)s[nH]1	1953796161	DCHAPLCWPKYBCR-UHFFFAOYSA-N	199.239	-1.347	30	10	AAEE	
C#C[C@@H](C)N(C)C[C@@]1(O)CNC[C@@H]1O	1957012773	OCTKINNGBVUMTL-UTLUCORTSA-N	198.266	-1.365	30	10	AAEE	
C=C(C)C(=O)N1CC(NC)(C(N)=O)C1	1957093378	BZFMRHVVTUVEOZ-UHFFFAOYSA-N	197.238	-1.152	30	10	AAEE	
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C#CC[C@H](NC(=O)[C@H]1CCN1)C(=O)O	384748847	MBNGHGKSDSTJHX-RQJHMYQMSA-N	196.206	-1.059	30	10	AAEE	
N=C1NN/C(=C2/C#CC(=O)NN2)O1	642833750	BQVMGIFWKNQNIB-HWKANZROSA-N	179.139	-2.148	30	10	AAEE	
C#CC(=O)N1CCO[C@H]2CNC[C@H]21	686535546	USCRKNIJUZJAOX-SFYZADRCSA-N	180.207	-1.181	30	10	AAEE	
COC(=O)[C@H](CO)[N+](=O)[O-]	687756941	UBGAJCDTBPQUDM-VKHMYHEASA-N	149.102	-1.203	30	10	AAEE	
C#CC[C@@H](N)C(=O)N[C@H]1CCNC1=O	693960672	SKPMQKGOERDSSO-RQJHMYQMSA-N	195.222	-1.658	30	10	AAEE	
C#C[C@H](CO)Nc1nnc(O)nc1O	718122379	CIOOLUCGVWMWEE-SCSAIBSYSA-N	196.166	-1.311	30	10	AAEE	
CC1=NN/C(=C2\NC#CN=C2N)N1C	885559015	LJLWVPBJMQRSTP-SOFGYWHQSA-N	190.210	-1.097	30	10	AAEE	
O=C(N[C@H]1CNC[C@@H]1O)[C-]1C#CON1	885841286	LEJWZMYDUFNSSS-BQBZGAKWSA-N	196.186	-2.537	30	10	AAEE	
O=C[C@@H](O)C(=O)NCCC(=O)O	1866087476	JYTKZZAVXBEIPC-SCSAIBSYSA-N	175.140	-1.863	30	10	AAEE	
C#CC[C@@H](CO)NC(=O)[C@@H](O)CN	1881768689	MUXZPDAORCWVRI-BQBZGAKWSA-N	186.211	-2.194	30	10	AAEE	
N#CCC1CN(C(=O)[C@H](N)CO)C1	1882695587	KLJZIFLUZVNROB-SSDOTTSWSA-N	183.211	-1.322	30	10	AAEE	
C=C[C@@H](C)N1CCNC(=O)[C@H]1C(N)=O	1886208511	QAGPNWKYXTVFCL-RNFRBKRXSA-N	197.238	-1.153	30	10	AAEE	
OCC#CCN1CCN[C@@H]2COC[C@@H]21	1887851033	SSWXGAQVOSNZLI-ZJUUUORDSA-N	196.250	-1.345	30	10	AAEE	
NCC#CC(=O)NC[C@@H]1CCNC1=O	1892877293	WFBWPLDEPKVFFK-ZETCQYMHSA-N	195.222	-1.799	30	10	AAEE	
CN=C(NC)N1C[C@@H]2[C@H](C(N)=O)[C@@H]2C1	1900592396	HFXNOWWIWHFPFE-KVSKUHBBSA-N	196.254	-1.145	30	10	AAEE	
CN(CC=O)S(=O)(=O)C1COC1	1923192418	VNPBERYNSVHQTQ-UHFFFAOYSA-N	193.224	-1.154	30	10	AAEE	
CCNC(=NC)NC[C@H](O)CO	1924597860	IZMUYDCHARTEPX-LURJTMIESA-N	175.232	-1.476	30	10	AAEE	
N#CCON[C@H]1COC[C@H]1O	1930369954	OIPGKJBWJKDSBP-NTSWFWBYSA-N	158.157	-1.209	30	10	AAEE	
C#C[C@@H]1CCN1C[C@@]1(O)CNC[C@@H]1O	1935269946	YPSBSKRNTQUHNE-UTLUCORTSA-N	196.250	-1.611	30	10	AAEE	
C#CC(=O)N1C[C@@H](N)C[C@H](O)C1	1953409672	RAOOPQCLJTXAPC-BQBZGAKWSA-N	168.196	-1.460	30	10	AAEE	
C#CC[C@@H](NC(=O)CNO)C(=O)O	1954721570	NKQULEUVDUHXLH-RXMQYKEDSA-N	186.167	-1.442	30	10	AAEE	
NCC#CC(=O)N1CC[C@@H]2C[C@]2(O)C1	1956823494	GNZVJXDEAAFFPF-SCZZXKLOSA-N	194.234	-1.068	30	10	AAEE	
C#CCNCC(=O)NC1[C@@H]2COC[C@@H]12	1957281162	OWELOTCRMOAQHU-HTQZYQBOSA-N	194.234	-1.030	30	10	AAEE	
C=C1C[C@@H]1C(=O)NC[C@H](N)CO	2208680765	JSUYGNDNCWBWOW-BQBZGAKWSA-N	170.212	-1.002	30	10	AAEE	
N=C(N)NCCC[C@@H](N)C=O	2047412	QJYRUYURLPTHLR-RXMQYKEDSA-N	158.205	-1.224	30	10	AAEE	
C#CC(=O)NC[C@@H](N)[C@H](C)O	70647781	FWIRZRKWODZUQJ-NTSWFWBYSA-N	156.185	-1.556	30	10	AAEE	
C=CCNCC(=O)NCC(=O)NC	82239266	SNUWMCNEXNRYDA-UHFFFAOYSA-N	185.227	-1.376	30	10	AAEE	
C[C@](O)(CO)CNC/C(N)=N/O	85255362	KELBXYXNJHBAHK-ZCFIWIBFSA-N	177.204	-1.934	30	10	AAEE	
CN1CC(=O)N(CC=O)C(=O)CC1=O	108344134	AEYARMRESAUCTE-UHFFFAOYSA-N	198.178	-1.597	30	10	AAEE	
NC(N)=N[C@H]1CC[C@@H](C(=O)O)NC1	138825729	GXUYSOXYNHVMFM-WHFBIAKZSA-N	186.215	-1.535	30	10	AAEE	
O=C1C[C@@H](CO)N1O	196072944	FSGWUGZRSACXJY-VKHMYHEASA-N	117.104	-1.031	30	10	AAEE	
N#C[C@H]1CNN[C@@H]1N	202329097	CXXKHGKFINTQAK-IMJSIDKUSA-N	112.136	-1.481	30	10	AAEE	
CN(C)/C=C1/C(=O)NC(=O)C1=O	238305886	FLYLOAUBMWCPEU-ONEGZZNKSA-N	168.152	-1.343	30	10	AAEE	
CC(=O)N[C@H](C=O)[C@H](O)[C@@H](C)O	238431560	WEAZSFVPLDDPCE-QPPQHZFASA-N	175.184	-1.568	30	10	AAEE	
O=C[C@H]1O[C@H](C=O)OC[C@@H]1O	238705238	BYWIOEAQWYTTDE-KVQBGUIXSA-N	160.125	-1.513	30	10	AAEE	
Cn1nnc(C[C@@H](N)C#N)n1	260990988	QEBZIYOXDYYMAP-SCSAIBSYSA-N	152.161	-1.397	30	10	AAEE	
NN=C[C@H](O)CO	307796806	YDGNXAFVYUQOEM-VKHMYHEASA-N	104.109	-1.716	30	10	AAEE	
CO[C@@H]1OCC(=NO)[C@@H](O)[C@@H]1O	308075829	DGDOEAUSVAYINZ-NGJCXOISSA-N	177.156	-1.459	30	10	AAEE	
Cn1nnc(C=NNCCO)n1	393466434	OCTRYTQBQGPRLV-UHFFFAOYSA-N	170.176	-1.874	30	10	AAEE	
CC/N=C(/NCC)NC(CO)CO	395680664	QZDVRKAMWKCZBX-UHFFFAOYSA-N	189.259	-1.085	30	10	AAEE	
C#CCN(C)CCNC(=O)[C@@H](C)ON	708683859	FTFTZWCOWQZQGS-MRVPVSSYSA-N	199.254	-1.054	30	10	AAEE	
N[C@H](C(=O)NCC#CCO)C1CC1	717459871	NXVMMRZTFZQPKD-QMMMGPOBSA-N	182.223	-1.164	30	10	AAEE	
NCC#CC(=O)NC[C@H]1[C@@H]2COC[C@H]12	717526362	XQKYPUXTRQMKMT-PSVAKVPMSA-N	194.234	-1.043	30	10	AAEE	
NCC#CC(=O)N1C[C@@H](CO)[C@@H](O)C1	717555569	JQYQFZXVUFSZBD-YUMQZZPRSA-N	198.222	-2.240	30	10	AAEE	
C#C[C@H](CO)NC[C@@](C)(O)C(=O)O	718165159	OKALGRHOHPTYFC-HTRCEHHLSA-N	187.195	-1.594	30	10	AAEE	
NC(=O)CONCC[C@H]1CO1	718612094	KQXZVXQNUOGSQB-YFKPBYRVSA-N	160.173	-1.218	30	10	AAEE	
C=CCNS(=O)(=O)CCON	722208414	MJDCLBRSRIXONA-UHFFFAOYSA-N	180.229	-1.018	30	10	AAEE	
C[C-]1C#CNN=C1N[C@H]1CCNC1=O	885593891	XBABLLBSFHUXGC-ZETCQYMHSA-N	191.214	-1.064	30	10	AAEE	
C[C@H](N[C@H]1CCNC1=O)[C-]1C#CON1	885758787	GBCSQIIXHZSTEX-XPUUQOCRSA-N	194.214	-1.119	30	10	AAEE	
N#C[C@H]1C[C@H]1C(=O)NCCNC(N)=O	1299985882	UKANWHOVEDSAIL-PHDIDXHHSA-N	196.210	-1.069	30	10	AAEE	
C=C(CO)C(=O)N(C)CC(=O)NC	1628646134	GOVKCHZLLUNGNT-UHFFFAOYSA-N	186.211	-1.261	30	10	AAEE	
C#CCNC[C@@H](C)NC(=O)CC(N)=O	1699355652	CZQHHELYHNDWAQ-SSDOTTSWSA-N	197.238	-1.411	30	10	AAEE	
NOS(=O)ON	1848440317	ZGJNPZOAYITXKA-UHFFFAOYSA-N	112.110	-1.654	30	10	AAEE	
C=C(CCN)CNC(=O)CO	1880447016	RYCKHPIYCSROJO-UHFFFAOYSA-N	158.201	-1.000	30	10	AAEE	
O=C(CS)N1C[C@H](O)C[C@@H](O)C1	1880976108	VCGCTEXJRFODFG-PHDIDXHHSA-N	191.252	-1.130	30	10	AAEE	
N#CC[C@@H](O)CNOCC(N)=O	1881579990	VFYQNFMQRUHQCU-RXMQYKEDSA-N	173.172	-1.733	30	10	AAEE	
O=C1N[C@H]2CN(CC#CCO)C[C@H]2O1	1884550427	FSQQNWOEPCBFIR-JGVFFNPUSA-N	196.206	-1.225	30	10	AAEE	
NCC#CCNC(=O)C1[C@@H]2COC[C@@H]12	1884809622	DPKBTADLEWPWQJ-HTQZYQBOSA-N	194.234	-1.043	30	10	AAEE	
NNc1cc[nH]c(=NCC#CCO)n1	1885685947	RXIMPNMAGKDPCA-UHFFFAOYSA-N	193.210	-1.408	30	10	AAEE	
C#CCOCCNC(=O)C1(N)COC1	1888086403	ITEZWTRQETWITL-UHFFFAOYSA-N	198.222	-1.520	30	10	AAEE	
C[C@H](N)C#CC(=O)NOCCO	1889835967	NVDFRBHROSXQTM-LURJTMIESA-N	172.184	-1.623	30	10	AAEE	
C=C1C[C@H]1C(=O)NC[C@@H](O)CN	1891206403	XNAHWDBEUKFWCC-NKWVEPMBSA-N	170.212	-1.002	30	10	AAEE	
CN1C[C@H](N)[C@H](OC[C@H](O)CC#N)C1	1903857076	YOXAOOZJBRETLT-HRDYMLBCSA-N	199.254	-1.081	30	10	AAEE	
C#CCN1C(=O)NC(=N)[C@@H]1CN	1931200525	CIMOJSVOSYCWFC-YFKPBYRVSA-N	166.184	-1.051	30	10	AAEE	
CN=C(NC)N(C)[C@@H]1CC(=O)NC1=O	1956858506	NRJXBZLFCAVVCF-RXMQYKEDSA-N	198.226	-1.462	30	10	AAEE	
COCC#CC(=O)Cn1cnnn1	2209259516	WUJAALPEAQNXIL-UHFFFAOYSA-N	180.167	-1.108	30	10	AAEE	
C#CC(CO)(CO)N[C@H]1CC[C@@H]1CN	2242274289	CLJQTZGCKIJGNF-BDAKNGLRSA-N	198.266	-1.330	30	10	AAEE	
C#CC(CO)(CO)N[C@@H]1CCOC1	2242289664	RUOQKXZKFVHDLK-MRVPVSSYSA-N	185.223	-1.279	30	10	AAEE	
C#CCN1CC[C@@H](O)[C@@H](O)[C@@H]1C(=O)O	2297143882	NVZYXEJNHVYJFW-BWZBUEFSSA-N	199.206	-1.500	30	10	AAEE	
C[C@H](CO)NCC(=O)NCCC#N	35604257	ACSJRFBHCOTOLO-SSDOTTSWSA-N	185.227	-1.013	30	10	AAEE	
CN(CCC#N)C(=O)[C@H](N)CC(N)=O	37481864	AQJLEJGKZHVSCX-ZCFIWIBFSA-N	198.226	-1.439	30	10	AAEE	
C=CCOC(=O)N[C@H]1CNNC1=O	59726578	ISVZDVCYXIOMKX-YFKPBYRVSA-N	185.183	-1.098	30	10	AAEE	
Cn1ncc([N+](=O)[O-])c1/C(N)=N\N	75851664	VOVQCXOQXNAKMF-UHFFFAOYSA-N	184.159	-1.093	30	10	AAEE	
N#Cc1ncn(C[C@@H](N)C(=O)O)n1	81129794	XKWAJXDBWRTWES-SCSAIBSYSA-N	181.155	-1.438	30	10	AAEE	
N#CCN1C(=O)CNCC1=O	85086719	YFEORLQPMRQRGP-UHFFFAOYSA-N	153.141	-1.532	30	10	AAEE	
O=C1C(O)=C[C@@H](O)[C@H](O)[C@H]1O	100071648	YHPMNQOQULEBNK-CJPQEGFPSA-N	160.125	-1.906	30	10	AAEE	in-vitro
C[C@H]1CN(CC=O)C(=O)C(=O)N1C	108336714	GHGMPJVFAIUWEP-LURJTMIESA-N	184.195	-1.126	30	10	AAEE	
C=C[C@@H]1O[C@H](O)[C@H](NC(C)=O)[C@H]1O	206717586	FVKKCTARYOKYJG-YWIQKCBGSA-N	187.195	-1.245	30	10	AAEE	
C=C[C@H](O)[C@H](CO)OS(C)(=O)=O	213654669	OTZVMPQBRSODDM-WDSKDSINSA-N	196.224	-1.130	30	10	AAEE	
C[C@H](/N=C(\N)N=C(N)N)c1nn[nH]n1	216080987	CJRIEXHURAFHNU-REOHCLBHSA-N	197.206	-2.151	30	10	AAEE	
CO[C@H](C=O)[C@@H](OC)[C@@H](O)CO	238398286	RTNZMCCAPWYVBP-XVMARJQXSA-N	178.184	-1.432	30	10	AAEE	
N#CCOC(=O)COC(=O)CN	238606472	PKFYXVUAQKHUOA-UHFFFAOYSA-N	172.140	-1.445	30	10	AAEE	
O=C[C@@H](O)[C@@H](O)C(=O)CCO	238639649	KTQQRSZBGCOSES-RITPCOANSA-N	162.141	-2.141	30	10	AAEE	
CN1CCN(CC=O)C(=O)C1	258330152	YCUTUJWGKRJOHB-UHFFFAOYSA-N	156.185	-1.041	30	10	AAEE	
N#CCC(=O)N1CC[C@@](O)(C(N)=O)C1	306786075	KKQLOCPCBWQLTH-QMMMGPOBSA-N	197.194	-1.651	30	10	AAEE	
N#CCNC(=O)CN=C(N)N	307437073	UIJGQIYIXKCKCU-UHFFFAOYSA-N	155.161	-2.100	30	10	AAEE	
CN1NC[C@@H]2NC[C@@H](C#N)C(=O)[C@@H]21	307751052	MGXMBXOGEJUYPH-DSYKOEDSSA-N	180.211	-1.514	30	10	AAEE	
COC(=O)COCC(=O)NO	307900688	MXTOLPKXVDIFII-UHFFFAOYSA-N	163.129	-1.319	30	10	AAEE	
CCNN=C[C@H](O)[C@@H](O)[C@@H](O)CO	379350810	VDBMVQZLWCXKTG-LYFYHCNISA-N	192.215	-2.343	30	10	AAEE	
CN(C)C[C@H](N)C(=O)N(C)O	702389350	DMZBQJSHUUERFF-YFKPBYRVSA-N	161.205	-1.277	30	10	AAEE	
C#CCOC(=O)CNCC(N)=O	706863517	SNJCFTYFWGGCSN-UHFFFAOYSA-N	170.168	-1.762	30	10	AAEE	
C#C[C@]1(O)CCN([C@@H]2COC[C@@H]2O)C1	708146384	YAPURJBWYAIMQV-UTLUCORTSA-N	197.234	-1.184	30	10	AAEE	
C=CC[C@@H](N)C(=O)N1CC[C@@H]1C(N)=O	757154451	YHBVSGGHZGKIGV-RNFRBKRXSA-N	197.238	-1.024	30	10	AAEE	
C#CCN(C)C(=O)C1=C=NNN1C	885359484	FAHZHKUGONAVRP-UHFFFAOYSA-N	178.195	-1.003	30	10	AAEE	
C[N+]1=C=C(C(=O)[C@H]2C[C@@H]2CN)NN1	885375626	GBUWROYHKJUJFM-RITPCOANSA-N	181.219	-1.631	30	10	AAEE	
O=C(CN1C#CNN1)[C@H]1CCOC1	885389404	YLTDOIUMEJKCDA-ZETCQYMHSA-N	181.195	-1.165	30	10	AAEE	
CN1NNN=C1[C@H](N)C1=C=NC#CN1	885573132	JKYPSCSCODEMCF-ZCFIWIBFSA-N	191.198	-2.343	30	10	AAEE	
CC#CCNC(=O)Cn1ncnn1	1347090275	IETIBYDYNAXLGU-UHFFFAOYSA-N	179.183	-1.187	30	10	AAEE	
CC(C)(N)C#CC(=O)NCC(N)=O	1884038397	CRUMNRGBJDOAMJ-UHFFFAOYSA-N	183.211	-1.671	30	10	AAEE	
N#CC(C#N)NC(=O)Cn1ccnn1	1884468185	HTLCGEOIMWTDJE-UHFFFAOYSA-N	190.166	-1.190	30	10	AAEE	
CO[C@H]1CNC[C@@](O)(C=O)C1	1892748396	DPUSNGNTYQCCDB-RNFRBKRXSA-N	159.185	-1.075	30	10	AAEE	
N#CCON[C@]1(C(=O)O)CCNC1	1893021100	VBTMWFBFCDCIKQ-SSDOTTSWSA-N	185.183	-1.152	30	10	AAEE	
OCC[C@@H](O)CCN=C1NCCN1	1893419241	LFCWUDUTOLSPPV-ZETCQYMHSA-N	187.243	-1.331	30	10	AAEE	
C#C[C@H](CO)NC(=O)N1CC[C@@H](O)C1	1914052930	BJSHGWKOXLUBLU-HTQZYQBOSA-N	198.222	-1.243	30	10	AAEE	
CN=C(CCn1cnnn1)NN	1928682849	DCMDECSSWKHSSW-UHFFFAOYSA-N	169.192	-1.445	30	10	AAEE	
O=C(O)[C@@]1(CC#CCO)C[C@H](O)CN1	1934400039	ARORPSQIYGDTRY-IONNQARKSA-N	199.206	-1.450	30	10	AAEE	
N[C@H](C(=O)NO)C1COC1	1953188031	DJAAWAYYYHADHJ-BYPYZUCNSA-N	146.146	-1.535	30	10	AAEE	
N[C@@H]1CN(CC#CCO)[C@H]2COC[C@H]12	1955244076	QGUPFPUQSPJNCA-BBBLOLIVSA-N	196.250	-1.360	30	10	AAEE	
C#CCONC(=O)[C@H](OC)C1CNC1	1956939460	BKPJNYNGFCOELU-MRVPVSSYSA-N	198.222	-1.098	30	10	AAEE	
CNS(=O)(=O)NCC#CCCN	2209005312	PPWRDWCUDSHWQL-UHFFFAOYSA-N	191.256	-1.608	30	10	AAEE	
N#C[C@H]1CCCN1C(=O)CNN	34321792	BQOWGYCGKZMUNE-ZCFIWIBFSA-N	168.200	-1.036	30	10	AAEE	
C[C@@](O)(C=O)CN	59423989	MFGPRSORASBMJS-BYPYZUCNSA-N	103.121	-1.105	30	10	AAEE	
CC(C)NC(=O)[C@H](C)N/C(N)=N/N	162550541	WAGBYXCOKVLCSZ-YFKPBYRVSA-N	187.247	-1.323	30	10	AAEE	
C#CC[C@H](C)NC(=O)[C@H](N)CC(N)=O	163221168	FGHDZXWNYYPXTD-NKWVEPMBSA-N	197.238	-1.283	30	10	AAEE	
N[C@@H]1CCN(CC=O)C1=O	211863596	KOTBLQZAYCMNHL-RXMQYKEDSA-N	142.158	-1.255	30	10	AAEE	
CC(=O)CO/N=C(\C#N)C(N)=O	222287902	RFBVJPRKLLTODU-WEVVVXLNSA-N	169.140	-1.043	30	10	AAEE	
CO[C@@](C=O)(CO)O[C@H](C=O)CO	238376107	MPBBWOQYJXDVLQ-RNFRBKRXSA-N	192.167	-1.903	30	10	AAEE	
N[C@@H](CC=O)[C@@H](O)[C@@H](O)CO	238664443	OOPGJQLONRQSOE-HCWXCVPCSA-N	163.173	-2.383	30	10	AAEE	
N#C[C@@H]1OCCN[C@@H]1CO	260586946	PXZWYTCWMWBODG-RITPCOANSA-N	142.158	-1.141	30	10	AAEE	
C#CC(=O)N1C[C@@H](CO)[C@@H](O)C1	306213666	LVPARBOYTCIXHZ-BQBZGAKWSA-N	169.180	-1.569	30	10	AAEE	
C#CCNC(=O)CCNC(=O)C#C	393556794	PQDLXPUYKBEVLV-UHFFFAOYSA-N	178.191	-1.125	30	10	AAEE	
C=CCNC(=O)CNC(=O)C1CNC1	393757951	YCYOWOZEMNLXCH-UHFFFAOYSA-N	197.238	-1.376	30	10	AAEE	
C=C[C@@H](CO)NC[C@@H](N)C(N)=O	717505625	SQOFJBDBXSAIMH-NTSWFWBYSA-N	173.216	-2.065	30	10	AAEE	
Cc1nc(C(=O)NCC#CCO)n[nH]1	717517092	CXUNHCKXWUORED-UHFFFAOYSA-N	194.194	-1.161	30	10	AAEE	
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C#CCNCC(=O)NC1COC1	87195821	OCDMWCRYWZHZGG-UHFFFAOYSA-N	168.196	-1.276	30	10	AAEE	
CNC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O	145271431	SZVKZXFCULSQBB-XZBKPIIZSA-N	193.199	-3.152	30	10	AAEE	
N/N=C(\N)NCC1(CCO)CC1	156831256	HWYXVUCPHHRMPA-UHFFFAOYSA-N	172.232	-1.073	30	10	AAEE	
CN/C(=N\N)N[C@@H]1CCN(C)C1	164682862	INSZKPCKDVJKLW-ZCFIWIBFSA-N	171.248	-1.271	30	10	AAEE	
N#CCNc1nc(N)nc(N)n1	238662875	KXIQOWRRSCDYAN-UHFFFAOYSA-N	165.160	-1.029	30	10	AAEE	
C#CCCC(O)(O)C(O)O	238694480	CBRIIAYXWBFVOG-UHFFFAOYSA-N	146.142	-1.609	30	10	AAEE	
N[C@H]1CS(=O)(=O)C[C@@H]1CC=O	259772203	PXBXTFGXRXOYNN-WDSKDSINSA-N	177.225	-1.053	30	10	AAEE	
C#CCONC1=NC(=O)C(=O)N1	306169902	RMTOOVRGDJUDRT-UHFFFAOYSA-N	167.124	-1.847	30	10	AAEE	
O=C1C=CN[C@H]1O	306580020	OAFQPHWGKOJLKP-BYPYZUCNSA-N	99.089	-1.009	30	10	AAEE	
CO/N=C/[C@@H]1ON[C@H](C)[C@H](O)[C@H]1O	306964121	INDUQANEIHNSKT-FFMJWOIZSA-N	190.199	-1.368	30	10	AAEE	
C#C[C@]1(O)[C@@H]2OC[C@@]1(CO)O[C@@H]2O	307503772	JVBIJHJKNITUPC-CWKFCGSDSA-N	186.163	-2.171	30	10	AAEE	
ON=C1CO[C@H]2[C@H]1OC[C@H]2O	307883694	UXDJIXLTQHFBML-NGJCXOISSA-N	159.141	-1.025	30	10	AAEE	
C#CC(=O)NC[C@H]1CNC(=O)C1	575518895	BLPLJOZRHQSGDB-LURJTMIESA-N	166.180	-1.128	30	10	AAEE	
CO[C@@H](C)CN=C1NCC(O)CN1	642858000	JPOHRRXTCWUKII-LURJTMIESA-N	187.243	-1.069	30	10	AAEE	
Cn1nnnc1C[C@H](C#N)CO	697786076	QGETWAVHMOKFMD-RXMQYKEDSA-N	167.172	-1.115	30	10	AAEE	
CN(O)C(=O)[C@H]1Cn2cnnc2CN1	702114622	JQJYDQRYMHQJHI-RXMQYKEDSA-N	197.198	-1.403	30	10	AAEE	
N#CCNC(=O)[C@@H]1OCC[C@@H]1CN	715321487	UOLCXFQCSNUXIH-RNFRBKRXSA-N	183.211	-1.010	30	10	AAEE	
O=C1C=CC(=O)N1C1=NC#CNN1	885352309	YKBBTDSBEWZNIH-UHFFFAOYSA-N	176.135	-1.706	30	10	AAEE	
CN1C#CN[C-]1CN1C[C@@H](O)CO1	885427757	MJJJHCFDLFOSDX-SSDOTTSWSA-N	182.203	-1.463	30	10	AAEE	
C[C@H](O)C(=O)N(C)C[C-]1C#CON1	885448697	BIVPBKYHLUEUCN-LURJTMIESA-N	183.187	-1.147	30	10	AAEE	
O=C([C-]1C#CON1)N1CC[C@H](CO)C1	885799995	OOHWYDCICKPWKG-ZETCQYMHSA-N	195.198	-1.145	30	10	AAEE	
CN1C#C[C-](C(=O)N2C[C@H](O)CO2)N1	885841417	XPBIBOYBRZRGQM-LURJTMIESA-N	196.186	-1.936	30	10	AAEE	
C#CCS[C@H]1NN[C@@H]2NCNN21	952959978	XWYXUAZGXHIIOT-WDSKDSINSA-N	185.256	-1.605	30	10	AAEE	
O=C(CO)N[C@H]1CCN(O)C1=O	1351783213	RDKBXOBDPDTIHN-BYPYZUCNSA-N	174.156	-1.915	30	10	AAEE	
C#C[C@H](CC)NC(=O)[C@@H](O)CN	1880590167	GFZGHMLGPYYRFQ-RQJHMYQMSA-N	170.212	-1.166	30	10	AAEE	
C=C[C@@H](N)C(=O)N(C)CC(N)=O	1880947480	GBQNSVCFZMQIBH-RXMQYKEDSA-N	171.200	-1.557	30	10	AAEE	
O=C1NC(=NC[C@@H]2C[C@H]2F)NC1=O	1882839111	MUJZEHCAHCSZLU-IUYQGCFVSA-N	185.158	-1.054	30	10	AAEE	
C#CC[C@@H](N)COc1nc(=N)n(C)[nH]1	1892874752	MGRNPGGIPFLYHK-ZCFIWIBFSA-N	195.226	-1.043	30	10	AAEE	
CN=C(Cn1cnnc1)NN	1928688913	OKHFQWYYACOXFG-UHFFFAOYSA-N	154.177	-1.230	30	10	AAEE	
C#CC1CN(C(=O)[C@@H](N)CC(N)=O)C1	1930571254	JOTCDNACJIOJCQ-ZETCQYMHSA-N	195.222	-1.719	30	10	AAEE	
C#CCN(CCO)C[C@@H](O)CN	1933465893	FOJXKVXNTCDCLT-QMMMGPOBSA-N	172.228	-1.767	30	10	AAEE	
N#CC1CN([C@@H]2CNC[C@H]2O)C1	1953611740	BDWPLSRHWBZQSZ-HTQZYQBOSA-N	167.212	-1.226	30	10	AAEE	
COC(=O)[C@]1([C@@H](O)C=O)CCCN1	1954811750	CISVOCLCHZZYAK-POYBYMJQSA-N	187.195	-1.159	30	10	AAEE	
O=CCN1CC[C@@H]2C(=O)NC(=O)[C@@H]2C1	1955287244	HTLXLBCTJRYUOZ-NKWVEPMBSA-N	196.206	-1.220	30	10	AAEE	
C#CCC[C@@H](N)C(=O)N[C@@H](C#C)CO	1955349401	FKVTTYISOKGMPL-DTWKUNHWSA-N	194.234	-1.163	30	10	AAEE	
C[C@@H](C#N)C(=O)N[C@@H](C)C1(O)CNC1	1957301648	NHLOJQAJCAEEMJ-BQBZGAKWSA-N	197.238	-1.015	30	10	AAEE	
COCC#C[C@]1(O)COC[C@H]1N	2209050275	QUVSQXBFJGVCBP-SFYZADRCSA-N	171.196	-1.275	30	10	AAEE	
COC[C@@H]1[C@H](O)[C@@H](O)CN1CC=O	2209148150	YIHQXWVUSPTQPE-CSMHCCOUSA-N	189.211	-1.762	30	10	AAEE	
C#CC(=O)N1C[C@H](O)[C@@H](O)[C@@H]1COC	2209502428	ZPNKNLNEJDXOTL-ZKWXMUAHSA-N	199.206	-1.801	30	10	AAEE	
C#CC(CO)(CO)NC(=O)C=CCN	2242272231	BWWVEKDARFIDSF-UHFFFAOYSA-N	198.222	-2.026	30	10	AAEE	
CS(=O)(=O)OCCN	35854848	IDGZUFFQKAIBOP-UHFFFAOYSA-N	139.176	-1.079	30	10	AAEE	
NC(N)=N/C(N)=N/CCCCCO	59537581	LWYRGDVTZQHTCS-UHFFFAOYSA-N	187.247	-1.263	30	10	AAEE	
C[C@@H](NCCOCCO)/C(N)=N/O	70606158	KOSGIEQGBHAQDS-ZCFIWIBFSA-N	191.231	-1.280	30	10	AAEE	
C=CCN(C)C(=O)[C@@H](N)CC(N)=O	131138012	JHJKSANQUZCKCC-LURJTMIESA-N	185.227	-1.167	30	10	AAEE	
CCN/C(=N\N)NC[C@@H]1CCC(=O)N1	165445932	BFLJWGZXIZWBPN-LURJTMIESA-N	199.258	-1.306	30	10	AAEE	
COC(=O)[C@@H]1CNC[C@H](C#N)N1C	259905344	XYRDRXFBKZVUJE-BQBZGAKWSA-N	183.211	-1.045	30	10	AAEE	
N#C[C@H]1CN([C@H](CN)C(=O)O)CCO1	300812729	ARQVBZYIWGJBSS-NKWVEPMBSA-N	199.210	-1.377	30	10	AAEE	
N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1S	306814869	BACZRWFJSJTSAH-FPRJBGLDSA-N	195.240	-2.318	30	10	AAEE	
C/C(=N\O)[C@@H]1OC(=O)[C@H](O)[C@@H]1O	307394742	FMSJCPFRHSYBJM-HCOLEGSQSA-N	175.140	-1.516	30	10	AAEE	
O[C@]1(C#Cc2cnn[nH]2)CCNC1	575464265	FSTKCSGKVNUEKL-MRVPVSSYSA-N	178.195	-1.119	30	10	AAEE	
CO[C@H]1CN(CC=O)C[C@H]1O	720445149	YJVQOIINZZFDNN-RQJHMYQMSA-N	159.185	-1.123	30	10	AAEE	
C[C@H](O)[C@@H](C)NC1=C(N)[C](O)NC#C1	885216883	GINIMTBZQUWSJF-RITPCOANSA-N	196.230	-1.058	30	10	AAEE	
C[C@@H](O)[C@H](O)[C-]1NC#CN1C	885255107	BKNDJWUDIKDPAO-RITPCOANSA-N	155.177	-1.329	30	10	AAEE	
C1#C[C-](CO[C@@H]2CNOC2)NO1	885317669	RFHPSZJDBUUCNP-SSDOTTSWSA-N	169.160	-1.066	30	10	AAEE	
CC#CC(=O)Nn1c(O)nnc1O	1556825352	VQLGGODBZLGEFQ-UHFFFAOYSA-N	182.139	-1.217	30	10	AAEE	
C#C[C@H](O)c1nnnn1C	1880095430	LGBSZBVIVMQZFJ-BYPYZUCNSA-N	138.130	-1.123	30	10	AAEE	
C#C[C@@H](N)COCc1nnnn1C	1881940080	BOGJCURNXHHSAN-ZCFIWIBFSA-N	181.199	-1.313	30	10	AAEE	
C#CCN(CCO)C(=O)[C@@H](N)C=C	1882537107	SQTPVNRYVJIPAL-QMMMGPOBSA-N	182.223	-1.046	30	10	AAEE	
CC[C@@H](N)CNC(=O)C(=O)NCC#N	1884662024	DDAQBTOSJZIYIM-ZCFIWIBFSA-N	198.226	-1.520	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@H]1CC(=O)NC1=O	1886068480	YHIBJCZGDJFSDY-WHFBIAKZSA-N	197.194	-1.969	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@]1(O)CCNC1	1886137738	ITCUFIZGYOSYEM-VXNVDRBHSA-N	198.222	-2.179	30	10	AAEE	
N#CC1(CCS(N)(=O)=O)CNC1	1887592895	RQNOEZCSVSLEQM-UHFFFAOYSA-N	189.240	-1.222	30	10	AAEE	
CCN(CC(N)=O)C(=O)C#C[C@H](C)N	1889817487	WFJZQLBIAMRAOB-ZETCQYMHSA-N	197.238	-1.329	30	10	AAEE	
C#CCN1CC[C@H](NC(=O)CNO)C1	1903235760	AYPLELBIYYOEPF-QMMMGPOBSA-N	197.238	-1.211	30	10	AAEE	
O[C@@H]1COC[C@H]1NN=C1COC1	1923787809	XYCWDWIUYHDYBG-RNFRBKRXSA-N	172.184	-1.278	30	10	AAEE	
Cc1nc(=NNCCO)c(C#N)c[nH]1	1929830948	SVGYADCGZIHQNY-UHFFFAOYSA-N	193.210	-1.013	30	10	AAEE	
N#CCONC(=O)c1nonc1N	1930369205	DHKCRNQODULLCH-UHFFFAOYSA-N	183.127	-1.163	30	10	AAEE	
O=C1C[C@H](NC(=O)CS)C(=O)N1	1932174776	XUOOSXUOWSMMJY-VKHMYHEASA-N	188.208	-1.553	30	10	AAEE	
C#CCN(CCOC)C[C@@H](N)CO	1932540273	HHDYGBGBTXBKPK-SECBINFHSA-N	186.255	-1.112	30	10	AAEE	
C=C[C@H](CO)N=c1[nH]c(=N)[nH]n1C	1954423063	IDZFAZNBKVUOEB-RXMQYKEDSA-N	183.215	-1.392	30	10	AAEE	
C#CCC[C@@H](N)C(=O)NCC#CCO	1955348280	OJMHTRSHVVLYIG-SECBINFHSA-N	194.234	-1.161	30	10	AAEE	
C#CC1(O)CN(C(=O)CNCCO)C1	1956650717	UDOUJWLYIWILLB-UHFFFAOYSA-N	198.222	-2.225	30	10	AAEE	
O=C(NCC#CCO)C1(CO)CNC1	1956814105	KOZDVJQLRCDBQH-UHFFFAOYSA-N	198.222	-2.320	30	10	AAEE	
C[C@](O)(C=O)[C@]1(C(=O)O)C=CCN1	2209318389	RANHNSCSFHYPEY-JGVFFNPUSA-N	185.179	-1.081	30	10	AAEE	
NCC#CC(=O)N1CC[C@]2(O)C[C@@H]2C1	2241326666	RXXGVNSQESYDQZ-SCZZXKLOSA-N	194.234	-1.068	30	10	AAEE	
C#CC(CO)(CO)N1CCN(C)C1=O	2242289598	QSSOGJQEWWQKRB-UHFFFAOYSA-N	198.222	-1.290	30	10	AAEE	
C[C@H](NCC#N)C(=O)N1CCNCC1	82637946	UEJIFKOWUIIXKQ-QMMMGPOBSA-N	196.254	-1.080	30	10	AAEE	
CC(=O)C1=CC(=O)C[C@@H](O)[C@@H](CO)N1	100823496	OISIGIMXBVOALX-RKDXNWHRSA-N	199.206	-1.257	30	10	AAEE	endogenous,in-man
O=C1C=C[C@H](O)[C@@H](O)[C@@H]1O	113138773	UDGPTYYVDNKAPG-OTWZMJIISA-N	144.126	-1.792	30	10	AAEE	
O=C[C@H](F)[C@H](O)[C@@H](O)[C@H](O)CO	142838972	AOYNUTHNTBLRMT-FSIIMWSLSA-N	182.147	-2.402	30	10	AAEE	
N#C[C@H]1CN(C[C@@H](N)C(=O)O)CCO1	226162852	HPGFUQAJXYJSQW-NKWVEPMBSA-N	199.210	-1.377	30	10	AAEE	
O=C(CS)NC(CO)(CO)CO	236486892	JSYYQNFKEQZZJI-UHFFFAOYSA-N	195.240	-2.252	30	10	AAEE	
N[C@@H](CN1CCC(=O)O1)C(=O)O	238575799	WTZUBFFVCGTLNR-BYPYZUCNSA-N	174.156	-1.438	30	10	AAEE	
N[C@@H](C#CCN1CCCC1=O)CO	238686953	VLLPMYXSHWAGRE-QMMMGPOBSA-N	182.223	-1.068	30	10	AAEE	
N#C[C@H](CC(N)=O)NC=O	259703921	SBDOHWDRNYKJHV-BYPYZUCNSA-N	141.130	-1.500	30	10	AAEE	
N#CCNC(=O)c1c[nH]c(=O)[nH]1	306147609	AGAKOONBKMDUST-UHFFFAOYSA-N	166.140	-1.044	30	10	AAEE	
N#CCN1C[C@@H](O)C[C@H]1C(N)=O	307420912	MHVOHQJBFQLJKD-WDSKDSINSA-N	169.184	-1.570	30	10	AAEE	
NN=C1N=CN=C1C(N)=O	387851058	CJWSMGVHUQBQBR-UHFFFAOYSA-N	139.118	-1.773	30	10	AAEE	
CNC[C@@](C)(O)[C-]1C#CN(C)N1	642827103	ZSJNBFHTOXXZLU-MRVPVSSYSA-N	168.220	-1.100	30	10	AAEE	
C#CCN(CC#N)C(=O)C#CCN	717456628	HFJLOHXDYLYOGX-UHFFFAOYSA-N	175.191	-1.066	30	10	AAEE	
C#C[C@H](CO)N[C@H](C)CO	718185398	QSUVXDQCSKGDFG-RNFRBKRXSA-N	143.186	-1.049	30	10	AAEE	
C#C[C@@H](CO)N[C@@H]1CNOC1	718201570	MQVWBDQBJISOAA-NKWVEPMBSA-N	156.185	-1.527	30	10	AAEE	
C#C[C@@H](CO)N[C@@H]1COC[C@H]1O	718209207	GSAUGBNAHRIMIF-XLPZGREQSA-N	171.196	-1.670	30	10	AAEE	
C1#C[C](CN[C@@H]2CCCNC2)NN1	885199496	LAFNFTPVBQOACN-MRVPVSSYSA-N	179.247	-1.071	30	10	AAEE	
CN1C#C[C-](C(=O)NCC(N)=O)N1	885404920	BPUZFHGPKDVTLV-UHFFFAOYSA-N	181.175	-2.469	30	10	AAEE	
C[C@H](CNCC#N)CNC(=O)C(N)=O	1319233661	RCLGIPDXRIMHFT-ZCFIWIBFSA-N	198.226	-1.663	30	10	AAEE	
O=[N+]([O-])C1CN(CC#CCO)C1	1881204233	IAVFWONDAOYFCR-UHFFFAOYSA-N	170.168	-1.057	30	10	AAEE	
CC(C)(N)C#CC(=O)NCCO	1881543800	OLPKRVVMZOCIKC-UHFFFAOYSA-N	170.212	-1.164	30	10	AAEE	
C#C[C@H](CO)NCc1ncn(C)n1	1883052930	UFDZUBSOOUAUBL-SSDOTTSWSA-N	180.211	-1.101	30	10	AAEE	
C=CC1(O)CN([C@@H]2CC(=O)NC2=O)C1	1891927063	NGUYYUHXOIKSJD-ZCFIWIBFSA-N	196.206	-1.366	30	10	AAEE	
N#CC[C@@H](O)CNCCn1cnnn1	1904044884	BTNAWPWEBVPXFG-SSDOTTSWSA-N	196.214	-1.463	30	10	AAEE	
C#CC1(O)CN(C[C@H]2OCC[C@H]2N)C1	1917136631	UBSGAZGLASTYEY-RKDXNWHRSA-N	196.250	-1.218	30	10	AAEE	
C#C[C@@H](Cn1cnnc1)NN	1928684489	CBBWCOYMJQXZAR-LURJTMIESA-N	151.173	-1.257	30	10	AAEE	
N#CCN1CCS(=O)(=O)CCN1	1928901925	KYMDKDSUIFCTAW-UHFFFAOYSA-N	189.240	-1.255	30	10	AAEE	
C#C[C@H](N)[C@@H](O)COCCOC	1929297922	MHCPLIIFMQUAQS-YUMQZZPRSA-N	173.212	-1.029	30	10	AAEE	
CN(O)C(=O)C1(N)COC1	1932883444	AZSZSQNRJKQHDP-UHFFFAOYSA-N	146.146	-1.438	30	10	AAEE	
C#CCNCC(=O)NCC1COC1	1933422636	FDHQBJALRRUETN-UHFFFAOYSA-N	182.223	-1.028	30	10	AAEE	
OCC#CCN1CC(OCCO)C1	1934397774	YRJAQLVKZFAVCD-UHFFFAOYSA-N	185.223	-1.325	30	10	AAEE	
C[C@@H](O)[C@@H](N)C(=O)N1CC(C#N)C1	1954254898	SNELGTZLPFCQEM-IYSWYEEDSA-N	183.211	-1.324	30	10	AAEE	
NCC(F)(F)C(=O)N(O)CC(=O)O	1954718793	CJSATDQCQRXFRC-UHFFFAOYSA-N	198.125	-1.117	30	10	AAEE	
N#CCC(=O)N[C@@H]1CCNC[C@@H]1CO	1957289140	DQGSXAIHWNRMSJ-HTQZYQBOSA-N	197.238	-1.013	30	10	AAEE	
CN=C(NC)NC1CC(O)(CO)C1	2241588106	WQLIYFWALCCWIJ-UHFFFAOYSA-N	187.243	-1.333	30	10	AAEE	
C#CC1(NCC(=O)NC(N)=O)CC1	2241906738	GYOKADIGNZOSPW-UHFFFAOYSA-N	181.195	-1.063	30	10	AAEE	
C#CC(=O)N(C)CC1(O)CNC1	2241930987	GGCQHWPSQMDULT-UHFFFAOYSA-N	168.196	-1.588	30	10	AAEE	
C=C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	35065937	XKNIRWHIPABRKO-SLBCVNJHSA-N	190.195	-1.985	30	10	AAEE	
C=CCNCC(=O)N(C)CC(=O)NC	82239236	QZKLIPIKAAJMNO-UHFFFAOYSA-N	199.254	-1.034	30	10	AAEE	
C#CCN(CC(=O)O)[C@@H](C)C(N)=O	86140791	DECFQYDOKKEFOV-LURJTMIESA-N	184.195	-1.120	30	10	AAEE	
O=S1(=O)OC[C@@H](O)[C@@H](CO)O1	104398772	YIBCXZVHGMZFEK-QWWZWVQMSA-N	184.169	-2.000	30	10	AAEE	
C#CC[C@@H](N)C(=O)N1CCNC(=O)C1	128103663	BNQNPPNRSFAYCI-SSDOTTSWSA-N	195.222	-1.705	30	10	AAEE	
C#CC[C@@H](N)C(=O)NCCOC(N)=O	135220619	ZSCDXNUDHCADGK-ZCFIWIBFSA-N	199.210	-1.452	30	10	AAEE	
CO[C@H](C)CNC(=O)C(=O)NCC#N	224215209	PYBAFQRLKRZBFX-ZCFIWIBFSA-N	199.210	-1.223	30	10	AAEE	
C#CC(=O)N1CC(=O)NC[C@H]1C(=O)O	230810040	VQYZLGSTGODOFU-YFKPBYRVSA-N	196.162	-1.969	30	10	AAEE	
C#CCN(C)C(CO)CO	306486474	WZIVBNIUGLVHBS-UHFFFAOYSA-N	143.186	-1.095	30	10	AAEE	
O[C@H]1O[C@H](CS)[C@@H](O)[C@@H]1O	307634090	OYUGXNANEJEDEU-MBMOQRBOSA-N	166.198	-1.645	30	10	AAEE	
C#CCCS(=O)(=O)C[C@@H](O)CO	308071293	BYUHSTBHFYZTNA-ZETCQYMHSA-N	192.236	-1.222	30	10	AAEE	
N#CCN[C@@H](CC(N)=O)C(=O)O	308127995	WAZILBPKIAURFM-BYPYZUCNSA-N	171.156	-1.572	30	10	AAEE	
CCB1OC[C@H]([C@H](O)[C@H](O)CO)O1	308197685	NSQAZUVWMSDSMO-FSDSQADBSA-N	190.004	-1.376	30	10	AAEE	
O=CC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	388439557	CWGOBHNFETWIJM-WNJXEPBRSA-N	194.183	-2.989	30	10	AAEE	
C#C[C@H](NN)[C@H]1COCCN1C	575470735	AKMUPDMWIAQFJX-JGVFFNPUSA-N	169.228	-1.218	30	10	AAEE	
CON[N+](=O)[C@@H](C)C(N)=O	687806442	ZANKBZHUJCROOS-VKHMYHEASA-O	148.142	-1.295	30	10	AAEE	
C#C[C@H](CO)NC(=O)C(F)(F)CN	718144592	SKMIQWRIEKETOY-RXMQYKEDSA-N	192.165	-1.309	30	10	AAEE	
O=C1C[C@H](NC[C]2NC#CN2)CN1	885199419	JTDPQUHESRLSQK-LURJTMIESA-N	179.203	-1.935	30	10	AAEE	
O[C@H]1CCOC[C@H]1OC[C]1NC#CN1	885218088	RNNNGZRYILCJAL-JGVFFNPUSA-N	197.214	-1.247	30	10	AAEE	
CN1N=C=C(C(=O)N(C)CC#N)N1	885367401	VZKSTMZDRWYHCI-UHFFFAOYSA-N	179.183	-1.113	30	10	AAEE	
COC(=O)[C@@H]1OC12CS(=O)(=O)C2	885590785	VYVODSBNLNFSLY-BYPYZUCNSA-N	192.192	-1.275	30	10	AAEE	
C[C@H](C(=O)O)C1=NN2NNN=C2C#C1	885611612	FQNUQMGZVQECOQ-BYPYZUCNSA-N	193.166	-1.282	30	10	AAEE	
CC#CCN(C)C(=O)C(N)=O	1336007292	GPUIQBZGYLUTJI-UHFFFAOYSA-N	154.169	-1.047	30	10	AAEE	
C#CCNC[C@H](O)CNC(=O)C(N)=O	1482764700	ATVFCBHYQAWTLC-LURJTMIESA-N	199.210	-2.828	30	10	AAEE	
CN(CC#N)CCNC(=O)CC(N)=O	1731766861	OXRSXWOZQMZJSL-UHFFFAOYSA-N	198.226	-1.567	30	10	AAEE	
C#C[C@H](N)COC[C@H](O)CO	1880175102	ATLDNUZQKMOODY-NKWVEPMBSA-N	159.185	-1.683	30	10	AAEE	
C=C(C)C(=O)N[C@H](CN)CO	1880262483	AZZPPJVQEXKSHN-ZCFIWIBFSA-N	158.201	-1.002	30	10	AAEE	
N#CCC(=O)N[C@H]1CNC[C@H]1O	1880935953	OJSRVORFTCMTRY-NTSWFWBYSA-N	169.184	-1.651	30	10	AAEE	
C#C[C@H]1CCCN1C(=O)[C@@H](N)CO	1883596309	DTDFEADXRLZRGW-YUMQZZPRSA-N	182.223	-1.070	30	10	AAEE	
CN=c1[nH]nc(C#C[C@@H](C)N)n1C	1889711295	HDYLVCNWEDFGIX-ZCFIWIBFSA-N	179.227	-1.023	30	10	AAEE	
CNC(=O)CN(C)C(=O)C#C[C@@H](C)N	1889817778	YWXSRXNUDYWWBG-SSDOTTSWSA-N	197.238	-1.459	30	10	AAEE	
C=C1CN(CC(N)(CO)CO)C1	1892580423	PUJLCELQMXWMIO-UHFFFAOYSA-N	172.228	-1.460	30	10	AAEE	
Cn1c(O)nnc1NC(=O)C#CCN	1897111642	OZSNVEVFBMUJAA-UHFFFAOYSA-N	195.182	-1.579	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@@H]1NC[C@H]2C[C@H]21	1932698016	JDAPXQSHZSSECF-FNCVBFRFSA-N	194.234	-1.295	30	10	AAEE	
N[C@@H]1CN(CC#CCO)[C@@H]2COC[C@@H]12	1955244077	QGUPFPUQSPJNCA-IVZWLZJFSA-N	196.250	-1.360	30	10	AAEE	
N#C[C@@H]1CNCCN1C[C@H](N)C(=O)O	1955892494	XDGOUZOLIKBQDQ-RQJHMYQMSA-N	198.226	-1.804	30	10	AAEE	
C#CC1(F)CN(CC(=O)NC(N)=O)C1	1956987091	TZOSBPQHKANXFK-UHFFFAOYSA-N	199.185	-1.162	30	10	AAEE	
C[C@@H](CS(C)(=O)=O)N/C(N)=N/O	81906315	PLPYCOARHMLTQJ-BYPYZUCNSA-N	195.244	-1.287	30	10	AAEE	
N/N=C(/N)N1CCC1	83187603	PMTBSCDSNOYEEF-UHFFFAOYSA-N	114.152	-1.120	30	10	AAEE	
CN/C(=N\N)NCc1nnc[nH]1	164732839	AGMKMSMGGQYFOM-UHFFFAOYSA-N	169.192	-1.657	30	10	AAEE	
C#CC[S@](=O)C[C@H](N)C(=O)O	199842293	WTAYUANDEYNVKT-DYEAUMGKSA-N	175.209	-1.220	30	10	AAEE	
N#CC1(C(=O)NC[C@@H](O)CO)CC1	236513390	WZNSIKZNZHWSEH-ZCFIWIBFSA-N	184.195	-1.240	30	10	AAEE	
C#CCNC(=O)CN1C[C@@H](O)[C@H](O)C1	236541158	RQOSQTUOOIWNGW-HTQZYQBOSA-N	198.222	-2.227	30	10	AAEE	
O=C(CCS)N[C@H]1CONC1=O	306767443	OXYPZAKCPHBEGG-BYPYZUCNSA-N	190.224	-1.148	30	10	AAEE	
O=C(O)C1=CC(=O)[C@@H](O)[C@H](O)[C@H]1F	306779829	ZERTZNNWZCGCOP-KVQBGUIXSA-N	190.126	-1.360	30	10	AAEE	
CC(=NN)[C@H]1C(=O)NC(=O)N(C)C1=O	383545680	BAIJZSMGLFIBIZ-BYPYZUCNSA-N	198.182	-1.355	30	10	AAEE	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=NO	388158292	FQDOAQMGAIINEJ-ARQDHWQXSA-N	195.171	-3.118	30	10	AAEE	
COC[C@@](C#N)(CN)N1CCNCC1	708757095	NYYINGFNYRAZNQ-VIFPVBQESA-N	198.270	-1.241	30	10	AAEE	
C[C@@H](CO)NC(=O)C#CCN	717432077	FWPVBVUHHBTTDU-LURJTMIESA-N	156.185	-1.555	30	10	AAEE	
O=C(O)C#CCNC(=O)N1CC(O)C1	717432225	HSOSUDIJBLOHJF-UHFFFAOYSA-N	198.178	-1.540	30	10	AAEE	
C#CCONC(=O)CNC(=O)NC	855606237	DNNPDKKCIXFWPH-UHFFFAOYSA-N	185.183	-1.404	30	10	AAEE	
C[C@@H](O)CNC(=O)[C]1C#CNN1	885197116	VOGYMOHHFAPPEM-RXMQYKEDSA-N	168.176	-1.916	30	10	AAEE	
CCN1C#CN[C-]1[C@@H]1NC(=O)CC1=O	885613925	OFALNGHQFHWYOR-MRVPVSSYSA-N	192.198	-1.223	30	10	AAEE	
C#C[C@H](CO)NC(=O)CCNC(N)=O	1328724925	RDBHTXPTCJLDBB-ZCFIWIBFSA-N	199.210	-1.845	30	10	AAEE	
C[C@H]1CN(C(=O)[C@H](O)C=O)CCN1	1866358721	MQFVQIDGARFIEZ-NKWVEPMBSA-N	186.211	-1.634	30	10	AAEE	
C#CCNC(=O)[C@H](O)[C@@H](C)N	1880156498	GTQJTOGWGAVANH-PHDIDXHHSA-N	156.185	-1.556	30	10	AAEE	
N#CCOC1(C(N)=O)CNC1	1880175545	JZGFGBYTHOOYAY-UHFFFAOYSA-N	155.157	-1.646	30	10	AAEE	
N#CCS(=O)(=O)N[C@@H]1C[C@@H]1CN	1880790426	OSCWWOJDIVKDLI-PHDIDXHHSA-N	189.240	-1.223	30	10	AAEE	
Cn1nnnc1CCNCC#CCO	1884749075	WJLWKCJLNOPYPJ-UHFFFAOYSA-N	195.226	-1.662	30	10	AAEE	
N#CC1(CS(N)(=O)=O)CNC1	1887591296	MTCMNBPXDSVWDT-UHFFFAOYSA-N	175.213	-1.612	30	10	AAEE	
C#CCNC(=O)CN[C@H]1CNC[C@H]1C	1887692523	AEXVFDQORWBFIS-BDAKNGLRSA-N	195.266	-1.067	30	10	AAEE	
CN=C(NC)N1C[C@H]2[C@@H](C1)[C@@H]2C(N)=O	1900592406	HFXNOWWIWHFPFE-ZMONIFLSSA-N	196.254	-1.145	30	10	AAEE	
CN=C(NC)NC[C@@H](O)[C@H](C)O	1911769062	BTTQVGPFUGMAMT-NTSWFWBYSA-N	175.232	-1.477	30	10	AAEE	
C#CC1(O)CN(C(=O)C[C@@H](C)N)C1	1917114586	RENPRZRGANFJHF-SSDOTTSWSA-N	182.223	-1.070	30	10	AAEE	
C#CC1CN(C2=NC[C@@H](O)CN2)C1	1921797103	BERDACZOJGTQDT-UHFFFAOYSA-N	179.223	-1.129	30	10	AAEE	
C#CCNC(=O)[C@@H](C)N(C)N	1930117923	JAEAOQRBRMAVAO-ZCFIWIBFSA-N	155.201	-1.070	30	10	AAEE	
C=C(CO)CN1C[C@@H]2C[C@H]1[C@H](O)[C@@H]2O	1955549200	NRVONEZPYMWHAC-QEYWKRMJSA-N	199.250	-1.039	30	10	AAEE	
C#C[C@H]1CCN1C(=O)[C@@H]1C[C@@H](O)CN1	1956432714	OIXGWLZVJDAXHC-YIZRAAEISA-N	194.234	-1.057	30	10	AAEE	
C=C(/C=N/NC(=N)N)NNC(=N)N	1589842	OBSJONXAVJHCGD-WTDSWWLTSA-N	184.207	-2.043	30	10	AAEE	
O=C[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O	14438829	YOWZFXGYLFJKGZ-FSIIMWSLSA-N	178.140	-3.013	30	10	AAEE	in-vitro
N=C(N)NC/C(=N/O)C(=O)O	28235777	KNFNKZPZYHAVMO-WAPJZHGLSA-N	160.133	-1.616	30	10	AAEE	
C[C@H](C#N)CNC(=O)[C@H]1C[C@H](O)CN1	54158199	SQBBCTJHHUTVMK-GJMOJQLCSA-N	197.238	-1.015	30	10	AAEE	
N#CCN(CC#N)[C@@H](CO)C(=O)O	59798758	SLKKABVEZUTRKJ-LURJTMIESA-N	183.167	-1.219	30	10	AAEE	
NC(=O)CNC/C(N)=N/O	70604551	SYMCFJGKZCWAEN-UHFFFAOYSA-N	146.150	-2.192	30	10	AAEE	
CC[C@H](CO)N/C(N)=N/N	82955461	XGANUESETOVACO-SCSAIBSYSA-N	146.194	-1.465	30	10	AAEE	
C[C@@H](N/C(N)=N/N)C(=O)N1CCCC1	122580014	LGPXKVZQGOEJMR-ZCFIWIBFSA-N	199.258	-1.225	30	10	AAEE	
C#C[C@@H](C)NC(=O)[C@H](N)CC(N)=O	166813987	UOCYPYGMYKBNFQ-PHDIDXHHSA-N	183.211	-1.673	30	10	AAEE	
CC#CCN[C@H](CN)CO	167794789	ZXHMJXMHMSBZKC-SSDOTTSWSA-N	142.202	-1.081	30	10	AAEE	
CN1CCN(CC=O)S1(=O)=O	214181696	IVTFTLHUFVHFPQ-UHFFFAOYSA-N	178.213	-1.323	30	10	AAEE	
COC1=C[C@H](CO)NC(=O)C1=O	218193243	UUNKXSYRIDLMIW-SCSAIBSYSA-N	171.152	-1.424	30	10	AAEE	
NN/C=N/[C@H](CC(=O)O)C(=O)O	219130764	DDHBBINHLDFBMC-GSVOUGTGSA-N	175.144	-1.594	30	10	AAEE	
CC#CC(=O)N[C@@H]1CN(C)NC1=O	307096862	DCAPQUFMLRUILF-ZCFIWIBFSA-N	181.195	-1.529	30	10	AAEE	
C=C[C@@]1(O)[C@@H](O)[C@@H](O)CO[C@H]1OC	307609138	DLGBFIZTUKKQQJ-RULNZFCNSA-N	190.195	-1.372	30	10	AAEE	
CCOC(=O)[C-]1C#CC(=O)NN1	642878595	NLFCCCPPUROHCL-UHFFFAOYSA-N	167.144	-1.281	30	10	AAEE	
CN(C)CCN=C1NCC(O)CN1	692055822	LEIJGFIZSWMIHG-UHFFFAOYSA-N	186.259	-1.542	30	10	AAEE	
C#CCONC(=O)[C@@H]1OCC[C@@H]1N	705400619	ZIJPRYPXSSWDCS-NKWVEPMBSA-N	184.195	-1.216	30	10	AAEE	
C[S@](=O)CCNCC#CCO	717437611	IUDUAJNPUAHXBV-NSHDSACASA-N	175.253	-1.050	30	10	AAEE	
NCC#CC(=O)NC1CC(O)C1	717442826	CCGWRVVKCWDRGP-UHFFFAOYSA-N	168.196	-1.412	30	10	AAEE	
C#CC[C@H](CO)N1C[C@H](O)CC1=O	717762304	TXFAZZMLJLEDIF-HTQZYQBOSA-N	183.207	-1.036	30	10	AAEE	
O=C(CN1C#CNN1)NC1CC1	885280493	PXBAMLYDGDNXFU-UHFFFAOYSA-N	166.184	-1.492	30	10	AAEE	
C#CC(=O)N(C)CC1=C=[N+](C)NN1	885359525	HPUYJLWKSKFYSV-UHFFFAOYSA-N	179.203	-1.703	30	10	AAEE	
CN1N=C=C(C#C[C@@]2(O)CCNC2)N1	885593661	IYPMVXBPWFGQKO-SECBINFHSA-N	192.222	-1.367	30	10	AAEE	
C1#CN2CCN(C[C@H]3CCN3)C[C-]2N1	885608048	NMYPXWHIEFDHCZ-SECBINFHSA-N	191.258	-1.023	30	10	AAEE	
N#CCNC(=O)CN1CNNC1=O	953067939	VRVDWJBCNRRIBU-UHFFFAOYSA-N	183.171	-1.887	30	10	AAEE	
C#CC(=O)[C@H](O)[C@@H]1COCCO1	1881409229	PJMRLJIEMNIVRD-YUMQZZPRSA-N	170.164	-1.035	30	10	AAEE	
C#CCNC(=O)COC[C@H](N)C#C	1881940343	DSRQQSOJHKVTGS-MRVPVSSYSA-N	180.207	-1.287	30	10	AAEE	
C=C[C@H](N)C(=O)NC[C@@H](O)C(=O)O	1882538775	OXXQZFRIFICQLM-CRCLSJGQSA-N	188.183	-1.939	30	10	AAEE	
C=C[C@@H](N)C(=O)NC[C@@H](O)C(=O)O	1882538776	OXXQZFRIFICQLM-RFZPGFLSSA-N	188.183	-1.939	30	10	AAEE	
C#CCOCC(=O)N[C@H]1CNC[C@@H]1O	1887043583	PHTBQMFDOYUGST-YUMQZZPRSA-N	198.222	-1.915	30	10	AAEE	
C#CCOCCN(C)C(=N)NN	1921763135	GMDGUFQQPNIEAG-UHFFFAOYSA-N	170.216	-1.034	30	10	AAEE	
CCNC(=NC)NC(CO)CO	1924598049	MAZKVQANMZKNEA-UHFFFAOYSA-N	175.232	-1.476	30	10	AAEE	
O=C(CS)N1C[C@@H](O)C[C@@H](O)C1	1953527654	VCGCTEXJRFODFG-OLQVQODUSA-N	191.252	-1.130	30	10	AAEE	
CN1CCN(C(=O)CNO)C[C@H]1C#N	1956035831	QGKHDMLQHBMOFL-SSDOTTSWSA-N	198.226	-1.369	30	10	AAEE	
C[C@@H]1COC[C@@H](C(=O)NOCC#N)N1	1956621061	OWZNGRKUKXVIMU-RQJHMYQMSA-N	199.210	-1.065	30	10	AAEE	
C#CCN1CC[C@@](O)(CO)[C@H](O)C1	2209146813	AOTOHVFDZGSFFG-RKDXNWHRSA-N	185.223	-1.590	30	10	AAEE	
N#Cc1cnn(-c2nnc(=N)[nH]n2)c1	2209556614	VNPBHTSYSLEBMT-UHFFFAOYSA-N	188.154	-1.263	30	10	AAEE	
C#CCNC(=O)CN1CC[C@H](N)C1	50242608	MVXAWKSPVVXUSY-QMMMGPOBSA-N	181.239	-1.231	30	10	AAEE	
C#CCCNCC(=O)NC(N)=O	69769262	FFTNVKJGHKTELJ-UHFFFAOYSA-N	169.184	-1.206	30	10	AAEE	
C[C@@H](NCCO)/C(N)=N/O	70605352	KMJINHHAXFDRJM-SCSAIBSYSA-N	147.178	-1.297	30	10	AAEE	
CCNC(=O)CNCC/C(N)=N/O	70605431	RLXRRUAHIMSUQL-UHFFFAOYSA-N	188.231	-1.151	30	10	AAEE	
N/C(CCNC[C@H](O)CO)=N/O	85249680	IHBJIRNUFQZYMC-YFKPBYRVSA-N	177.204	-1.934	30	10	AAEE	
C[C@H](CO)N(C)C(=O)C/C(N)=N/O	132562357	SLFWWALVDMYGSF-RXMQYKEDSA-N	189.215	-1.038	30	10	AAEE	
CNC(=O)[C@H](C)N/C(=N/N)NC	164689160	HPBBCFANPAWEGS-BYPYZUCNSA-N	173.220	-1.840	30	10	AAEE	
CCNC(=O)[C@H](O)[C@H](O)[C@@H]1CO1	238254958	QEGLSXCDVIOOQD-KVQBGUIXSA-N	175.184	-1.757	30	10	AAEE	
C[N+](C)(N)CC(N)=O	238486870	PBCAEWWHGBOPAT-UHFFFAOYSA-O	118.160	-1.578	30	10	AAEE	
C=C[C@H](O)CN(CCO)CCO	238692867	DDOHXZJDZNPELM-QMMMGPOBSA-N	175.228	-1.180	30	10	AAEE	
CO[C@H](C=O)[C@H](OC)[C@H](O)[C@@H](C)O	255996659	QGQQTJFIYNGSEU-XUTVFYLZSA-N	192.211	-1.043	30	10	AAEE	
C#CCON[C@@H]1CC(=O)NC1=O	307707610	HOEGKJYDHHIHSK-RXMQYKEDSA-N	168.152	-1.444	30	10	AAEE	
CO/N=C1/[C@H](O)CO[C@H](OC)[C@H]1O	307730316	GXMQZVLJDFCZSB-AEJRZBOLSA-N	191.183	-1.287	30	10	AAEE	
C#C[C@@H](C)OC(=O)[C@@H](O)CN	707136519	BNYUESZBKBDEQS-RITPCOANSA-N	157.169	-1.129	30	10	AAEE	
COC[C@@](N)(C#N)CN	708745613	CVVFXIKVVLJXHQ-YFKPBYRVSA-N	129.163	-1.187	30	10	AAEE	
C#CC[C@@H](CO)N[C@@H]1CCNC1=O	717780280	BMISNVUCYLZHOA-JGVFFNPUSA-N	182.223	-1.151	30	10	AAEE	
C#C[C@H](CO)NS(C)(=O)=O	718126315	FMAFKLRLWYPWFE-RXMQYKEDSA-N	163.198	-1.470	30	10	AAEE	
CN(CC=O)[C-]1N[C]=C=NC1=O	885194868	HAZXTNANQYHLGU-UHFFFAOYSA-N	165.152	-1.277	30	10	AAEE	
C[C-]1C#CN[C]=C1[C@@H](O)C1=C=NNN1	885205232	LXIVSCIECPFUGQ-SECBINFHSA-N	188.190	-1.231	30	10	AAEE	
CN(CC=O)C(=O)[C-]1C#CON1	885296865	JDCWVUGCRGYLJQ-UHFFFAOYSA-N	167.144	-1.329	30	10	AAEE	
N=C=C1NC#C[C-](n2c#cnc2N)N1	885493255	LAOCYRANEWPTEO-UHFFFAOYSA-N	185.170	-1.353	30	10	AAEE	
N=C=C1N=C(N2CC(CO)C2)C#CN1	885558083	JYYNZYLETGDPPP-UHFFFAOYSA-N	190.206	-1.037	30	10	AAEE	
C[C@@H]1C[C@H]1NC(=O)[C-]1C#CC(=O)NN1	885613865	FFPQOZUOINNAKW-IYSWYEEDSA-N	192.198	-1.319	30	10	AAEE	
CNc1nc(N)n([C-]2NC#CN2C)n1	885616902	DDAKSXISWFWADC-UHFFFAOYSA-N	192.206	-1.350	30	10	AAEE	
CC[C@H]1C(=O)NN[C@H]1[C-]1C#CN(C)N1	885688176	NZJVJJRHPVPZBN-HTRCEHHLSA-N	193.230	-1.042	30	10	AAEE	
N#C[C@H](CO)NC(=O)CC(N)=O	1468042918	GXGQVIBPKDKJGQ-SCSAIBSYSA-N	171.156	-2.138	30	10	AAEE	
CN1CCN(C(=O)[C@H](O)C=O)CC1	1866358461	FTNWZIIACNFCGY-SSDOTTSWSA-N	186.211	-1.680	30	10	AAEE	
NCC#CC(=O)N[C@@H]1CC[C@H]1C(=O)O	1878049380	XAJPXFJMOFLQMX-RNFRBKRXSA-N	196.206	-1.072	30	10	AAEE	
C#CCNC(=O)CN[C@@H](C)CN	1881080573	HGLIPZVKMOHUGP-ZETCQYMHSA-N	169.228	-1.327	30	10	AAEE	
C#C[C@H]1C[C@@H](NC(=O)[C@@H](N)CO)C1	1882393266	DEVCWKAPSNTPBG-RNJXMRFFSA-N	182.223	-1.166	30	10	AAEE	
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C#CCN(CCO)C(=O)C1(O)CC1	1963755896	LAFKCLMBONUSKJ-UHFFFAOYSA-N	183.207	-1.035	30	10	AAEE	
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C#C[C@@H]1COCCN1C[C@@H](O)CN	2209321828	GNLHPOQTECXJST-BDAKNGLRSA-N	184.239	-1.360	30	10	AAEE	
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CNC(=O)C[C@H](C#N)N1CCNCC1	85624342	RTZIMDOGHWIEHW-MRVPVSSYSA-N	196.254	-1.080	30	10	AAEE	
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CNC(=O)NCCN/C(N)=N/N	307350737	SZWAEZNOFXJADW-UHFFFAOYSA-N	174.208	-2.307	30	10	AAEE	
CN[C@H]([C]1C#CSN1)[C-]1NC#CN1	642850135	GOIBQXZJOOMTAW-SSDOTTSWSA-N	192.247	-1.081	30	10	AAEE	
COCC/N=C(/NN)NN1CCC1	686785590	JEFZQTOEKQBSNP-UHFFFAOYSA-N	187.247	-1.338	30	10	AAEE	
CC#CC(=O)NC[C@@H](O)[C@@H](C)O	717365151	LPCZQLWUNATYMX-RNFRBKRXSA-N	171.196	-1.132	30	10	AAEE	
C[C@H](N=C1NC(=O)C(=O)N1)[C@@H](C)N	722133543	ZXWHMJHGUPAPOX-DMTCNVIQSA-N	184.199	-1.676	30	10	AAEE	
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CC[N+]1=C=C(/C(C)=N/N)NN1	885243851	QUPONZYGQFZBIF-VMPITWQZSA-N	154.197	-1.070	30	10	AAEE	
CN1C#C[C-](CC(=O)NC2CNC2)N1	885687426	GZWQAHBFNMQAAT-UHFFFAOYSA-N	193.230	-1.593	30	10	AAEE	
O=C(O)c1noc(CN2C#CNN2)n1	885741638	VANCDJVFAYDMJJ-UHFFFAOYSA-N	195.138	-1.489	30	10	AAEE	
CNC(=O)NCC#CCN	1880010352	IIFNOBITKUWTAT-UHFFFAOYSA-N	141.174	-1.123	30	10	AAEE	
N#CCNC(=O)[C@H](O)CCN	1880301069	YUELNWRESUMPJU-RXMQYKEDSA-N	157.173	-1.664	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@@H](C)CC(N)=O	1882535503	AREGNVANHMHFIP-NTSWFWBYSA-N	185.227	-1.120	30	10	AAEE	
C=C[C@@H](N)C(=O)N1CC[C@@H](C(N)=O)C1	1886066093	GMMAVYVXFPSOCP-RNFRBKRXSA-N	197.238	-1.167	30	10	AAEE	
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C#CCOC[C@H](N)C(N)=O	1927719359	HXPIEPMCIWDWGO-YFKPBYRVSA-N	142.158	-1.551	30	10	AAEE	
COC[C@@H](NCC#CCO)C(N)=O	1934397022	ULYQSWIUVJQATB-SSDOTTSWSA-N	186.211	-1.928	30	10	AAEE	
C#C[C@@]1(O)CCN(CC[C@H](N)CO)C1	1955333903	ZZCLVRCXMGAAGJ-VHSXEESVSA-N	198.266	-1.234	30	10	AAEE	
C=C1CON(C(=O)C2(CO)CNC2)C1	1956814801	YNLDKOQIBXJLRX-UHFFFAOYSA-N	198.222	-1.102	30	10	AAEE	
C#CC(CO)(CO)NS(N)(=O)=O	2242289725	SIPHZMAYEHZFCA-UHFFFAOYSA-N	194.212	-2.864	30	10	AAEE	
C=C[C@@H](O)[C@H](N)CO	104583597	YYAPFWJOYCVYIV-RFZPGFLSSA-N	117.148	-1.147	30	10	AAEE	
CN(C)C(=O)NCCN/C(N)=N/N	133018799	KXBWIWQJXJAQND-UHFFFAOYSA-N	188.235	-1.964	30	10	AAEE	
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C#C[C@](N)(/C=C\CN)C(=O)O	169138101	RELZRRUTLXPXNC-AVALRIAPSA-N	154.169	-1.083	30	10	AAEE	
CO[C@H](C)CN/C(N)=N/N	224269631	LEUARXPNBJIKKI-SCSAIBSYSA-N	146.194	-1.201	30	10	AAEE	
CC(=O)NC1(C#N)CNC1	260845830	ZQBFEHHSOXKQSJ-UHFFFAOYSA-N	139.158	-1.012	30	10	AAEE	
COc1cc(CN/C(N)=N/N)nn1C	301004162	YOUYSPUQSXOIDX-UHFFFAOYSA-N	198.230	-1.293	30	10	AAEE	
C#C[C@@H](C)NC(=O)CNC(N)=O	306446189	SDQZXEGIMYXTFS-RXMQYKEDSA-N	169.184	-1.207	30	10	AAEE	
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CO[C@@H]1O[C@@H](C=O)[C@H](O)[C@@H](O)[C@@H]1O	307008802	HQELTDCENJWLGH-NEVCITSRSA-N	192.167	-2.361	30	10	AAEE	
N/C(=N\O)NCCn1ncnn1	307533111	NDJVIZYYZMVWJN-UHFFFAOYSA-N	171.164	-2.033	30	10	AAEE	
COC[C@](C)(N)C(=O)NCC#N	328574979	XNTWMTCNOLAKRW-ZETCQYMHSA-N	171.200	-1.010	30	10	AAEE	
C[C@H](O)[C]1C#CNN1	642829432	BUJSUHPOQPVFCC-BYPYZUCNSA-N	111.124	-1.032	30	10	AAEE	
CO[C@]1(C)C[C@H]1N=C1NC(=O)C(=O)N1	694429993	HWXTZOSNAFWMTA-SPGJFGJESA-N	197.194	-1.234	30	10	AAEE	
C#CC[C@@H](N)[C@@H](O)Cc1nnnn1C	698747725	ZPSPCHLLXMPIBX-RQJHMYQMSA-N	195.226	-1.536	30	10	AAEE	
CCNC(=O)[C@@H](C)NC(=O)C#CCN	717536550	JKVHOVHYMSDZPV-SSDOTTSWSA-N	197.238	-1.411	30	10	AAEE	
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CC1(C(=O)NC[C-]2C#CON2)CNC1	885759004	VAMARWGJNBDJJW-UHFFFAOYSA-N	194.214	-1.260	30	10	AAEE	
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CC#CCOC1(C(N)=O)CNC1	1880677795	XPFOCVKIIVFMAL-UHFFFAOYSA-N	168.196	-1.146	30	10	AAEE	
CO[C@@H]1C[C@H]1NC(=O)C#CCN	1881091625	DBIMUIDJHCSLHW-RNFRBKRXSA-N	168.196	-1.148	30	10	AAEE	
C=CC1(O)CN(C(=O)CONC)C1	1883355477	RQZBBUHFTHZHEP-UHFFFAOYSA-N	186.211	-1.103	30	10	AAEE	
CN=C(NN)N[C@H](C)Cn1cnnc1	1886903828	QFYBLQOLEUHPTF-ZCFIWIBFSA-N	197.246	-1.295	30	10	AAEE	
C#CCOC(=O)N[C@H]1CN(C)NC1=O	1887785652	IKRXRCVHGACYNX-LURJTMIESA-N	197.194	-1.309	30	10	AAEE	
Cn1[nH]c(=NCC#CCO)[nH]c1=N	1892896526	KPOWWFCLPJYEQN-UHFFFAOYSA-N	181.199	-1.943	30	10	AAEE	
C#C[C@H](C)N1C[C@H](O)[C@H](O)[C@@H]1C(=O)O	1899671427	FWNQROSWQKIETR-HSNKUXOKSA-N	199.206	-1.501	30	10	AAEE	
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C#C[C@@H](N)[C@@H](O)c1nnn(C)n1	1929302302	NXRJREADANLBBO-RFZPGFLSSA-N	167.172	-1.796	30	10	AAEE	
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C#CC(=O)N[C@H](C(N)=O)C1CC1	1932375458	IKVHECRRVCRMMU-ZETCQYMHSA-N	166.180	-1.000	30	10	AAEE	
C=C[C@@H](CO)NC(=O)CCON	1935246695	IHCGLJLCQMNXGH-LURJTMIESA-N	174.200	-1.070	30	10	AAEE	
CO[C@H](C#N)[C@H](O)CO	1951552138	IYLPFIMCJZWIRI-RFZPGFLSSA-N	131.131	-1.122	30	10	AAEE	
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N#CC[C@H](O)CON1C[C@H](N)CC1=O	2210102131	UICBEDGFBKDLDN-RQJHMYQMSA-N	199.210	-1.248	30	10	AAEE	
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C#CCNCCCS(N)(=O)=O	68991109	LAVXLQCMLSFKLC-UHFFFAOYSA-N	176.241	-1.112	30	10	AAEE	
CN1CCN(/C(N)=N/N)CC1=O	82956052	AITNKVYKCXZLSI-UHFFFAOYSA-N	171.204	-2.051	30	10	AAEE	
CC[C@@H]1C(=O)NC(=O)CN1CC=O	85089369	REDFWUZBWSPDKY-ZCFIWIBFSA-N	184.195	-1.078	30	10	AAEE	
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OC[C@@H](O)[C@@H](O)[C@H](O)C=NO	379077232	OKDOWAAKOUUJPX-WDCZJNDASA-N	165.145	-2.479	30	10	AAEE	
C#CCNC(=O)[C@H](CO)NC(N)=O	379356477	OEPLVEPEYVPVKS-YFKPBYRVSA-N	185.183	-2.235	30	10	AAEE	
C=CCCNC(C(N)=O)C(N)=O	695303600	SMDMQWZGCJDUBN-UHFFFAOYSA-N	171.200	-1.509	30	10	AAEE	
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C#CCNC[C@H](O)Cc1ncnn1C	702401170	HMKBMBQKHPNCTL-MRVPVSSYSA-N	194.238	-1.059	30	10	AAEE	
C#CCCNC(C(N)=O)C(N)=O	710082798	GMTWFCRYFZOUQY-UHFFFAOYSA-N	169.184	-2.062	30	10	AAEE	
N[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CF	713354834	BROXBTYNQQOYDG-DPYQTVNSSA-N	181.163	-2.435	30	10	AAEE	
C#C[C@H](CO)NC(=O)c1cnn(C)n1	718192967	IDFRQYBHSNSCNP-ZCFIWIBFSA-N	194.194	-1.461	30	10	AAEE	
NCCCN=C1NC(=O)C(=O)N1	722111567	WWPBVDHJNXTIKC-UHFFFAOYSA-N	170.172	-2.063	30	10	AAEE	
CCN(CC#N)C(=O)C1=C=[N+](C)NN1	885615353	JDELOGXRBFUYIR-UHFFFAOYSA-N	194.218	-1.423	30	10	AAEE	
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C#CCN(C(=O)[C@@H](O)CN)C1CC1	1881768239	HLSZTZALVLARSH-QMMMGPOBSA-N	182.223	-1.070	30	10	AAEE	
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C=C[C@H](O)Cn1cc([C@H](N)CO)nn1	1891342683	SVXYIHKRFVIZST-NKWVEPMBSA-N	198.226	-1.183	30	10	AAEE	
C=CCN1C[C@H](O)[C@H](O)[C@H](O)C1	1923812948	LBKGZRUGNORMEK-RNLVFQAGSA-N	173.212	-1.429	30	10	AAEE	
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C#CCN(CC#C)[C@@H]1CC(=O)NC1=O	1924401022	RHTKADPDXUBBIY-MRVPVSSYSA-N	190.202	-1.030	30	10	AAEE	
C=CCC1(O)CN([C@@H]2CNC[C@@H]2O)C1	1928984819	SYNSRNABLJMPHW-BDAKNGLRSA-N	198.266	-1.058	30	10	AAEE	
CN(CCC#N)C[C@]1(O)CNC[C@@H]1O	1935273369	WEIKRVCBEQFPBZ-DTWKUNHWSA-N	199.254	-1.473	30	10	AAEE	
C[C@H]1CN[C@@H](C(=O)NO)CO1	1953300188	LGGPLBHTAZBPRT-CRCLSJGQSA-N	160.173	-1.131	30	10	AAEE	
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C#CC1(O)CN(C[C@H](N)CCN)C1	1954415704	SPLNBOBWXLZGMV-MRVPVSSYSA-N	183.255	-1.658	30	10	AAEE	
C#CCOC(=O)N1CC(N)(C(N)=O)C1	1956373744	WNQJKLGQMOPXTJ-UHFFFAOYSA-N	197.194	-1.745	30	10	AAEE	
C#CC(=O)N[C@H]1CNC[C@H]1OC	77452027	YNNKAXBACCZMOF-NKWVEPMBSA-N	168.196	-1.277	30	10	AAEE	
CC(O)(O)C=O	146887163	CNPMSUPIRHIVPC-UHFFFAOYSA-N	90.078	-1.114	30	10	AAEE	
N#Cc1no[n+]([O-])c1C(N)=O	196385421	ZXYPFKNNGLKAMG-UHFFFAOYSA-N	154.085	-1.721	30	10	AAEE	
C#CCn1nnnc1CC(=O)O	213250252	CYTPKFXRVVBVMT-UHFFFAOYSA-N	166.140	-1.067	30	10	AAEE	
C#CC[S@](=O)C[C@@H](N)C(=O)O	215428133	WTAYUANDEYNVKT-GCXOYZPQSA-N	175.209	-1.220	30	10	AAEE	
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CC(=O)N[C@@H](C=O)C(=O)O	84248426	VAITXFZTTWEBLO-BYPYZUCNSA-N	145.114	-1.225	30	10	AAEE	
C#CC[C@H](N)C(=O)NC#N	128984028	FDAVUJIETTZPSJ-YFKPBYRVSA-N	137.142	-1.066	30	10	AAEE	
CO[C@@H]([C@@H](O)[C@@H](C)O)[C@H](C=O)OC	142708295	QGQQTJFIYNGSEU-VGRMVHKJSA-N	192.211	-1.043	30	10	AAEE	
CN/C(=N\N)N[C@H]1CCOC1	164751790	IGMDYXSCXIOSGN-YFKPBYRVSA-N	158.205	-1.186	30	10	AAEE	
C[C@H](N[C@H](C)CC(N)=O)/C(N)=N/O	220556764	FLEMKGFLWUUIPK-UHNVWZDZSA-N	188.231	-1.025	30	10	AAEE	
COC[C@@H](CNC/C(N)=N/O)OC	234784638	GXCMBJJRFBKJRI-ZCFIWIBFSA-N	191.231	-1.016	30	10	AAEE	
N/C(CN1C[C@H](O)[C@@H](O)C1)=N\O	236181677	BSMKOEYJLRGJCI-WHFBIAKZSA-N	175.188	-2.230	30	10	AAEE	
N#CC1(C(N)=O)[C@H](O)COC[C@H]1O	238624891	YSTXKHMFRRTPBB-RFZPGFLSSA-N	186.167	-2.266	30	10	AAEE	
O=CO[C@@H](CO)[C@H](C=O)OC=O	238715130	DLANMJWKWRSQDN-WDSKDSINSA-N	176.124	-1.739	30	10	AAEE	
COC(=O)[C@@H]1CN(C)[C@H](C#N)[C@@H]1O	261280959	UUXDWMPWMRQFRZ-FSDSQADBSA-N	184.195	-1.026	30	10	AAEE	
N#C[C@@H]1C[C@H](N)[C@H](O)[C@@H]1O	306482333	LZKRBYVJLLOYSY-AZGQCCRYSA-N	142.158	-1.421	30	10	AAEE	
C#CCNCC(=O)NC(=O)NC	306526251	UBDAHWRIQJHXFP-UHFFFAOYSA-N	169.184	-1.335	30	10	AAEE	
O=CCN1CCS1(=O)=O	306641485	QQPULWJHBIMIEP-UHFFFAOYSA-N	149.171	-1.169	30	10	AAEE	
CCN/C(=N\N)NCc1nnn(C)n1	307720190	TUYYURZRZDYIMC-UHFFFAOYSA-N	198.234	-1.861	30	10	AAEE	
C#C[C@H](O)[C@H]1Cn2cnnc2CN1	575486992	JFYXBVHPXPEJAU-RQJHMYQMSA-N	178.195	-1.256	30	10	AAEE	
C#CC(=O)N1C[C@H](O)C[C@@]1(C)CO	606256904	CBBKTBLOHIJRDL-APPZFPTMSA-N	183.207	-1.036	30	10	AAEE	
CCN[C@@H](C#N)C1=C=[N+](C)NN1	642839558	VMXMNZBWVFSGRB-LURJTMIESA-N	166.208	-1.293	30	10	AAEE	
N#CCCNC(=O)CO[C@H]1CNOC1	722493399	SQPGADBNNJOTHL-ZETCQYMHSA-N	199.210	-1.064	30	10	AAEE	
N=C=C1C#CN=C(O[C@H]2CNOC2)N1	885589505	ARWVRTYNXIPFIV-ZETCQYMHSA-N	192.178	-1.041	30	10	AAEE	
NC[C-]1NC#CN1C[C@@H]1COCCO1	885848716	LXGWROWCDSPJLV-MRVPVSSYSA-N	196.230	-1.326	30	10	AAEE	
OC[C@H]1C[C@@H](O)CN1C[C-]1C#CON1	885892371	ANAUXIURRRACKU-RKDXNWHRSA-N	197.214	-1.558	30	10	AAEE	
CC#CC(=O)N1C[C@H](O)C[C@H]1C(N)=O	1329088152	XOEXWLYBNKMLQO-RQJHMYQMSA-N	196.206	-1.543	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H](C)C(N)=O	1880947947	JTEUFBJTZQOKMD-RFZPGFLSSA-N	171.200	-1.510	30	10	AAEE	
C#C[C@H](N)[C@H](O)c1nnnn1CC	1883442683	IMDLLDWXQWVFGP-WDSKDSINSA-N	181.199	-1.313	30	10	AAEE	
C[C@@H](N)C#CC(=O)N1CC(C(=O)O)C1	1889817757	YRIVEYAJQUIQKV-ZCFIWIBFSA-N	196.206	-1.120	30	10	AAEE	
C=C1C[C@@H]1C(=O)N1CC(N)(C(N)=O)C1	1891204976	QLJQTKADBLSDAL-LURJTMIESA-N	195.222	-1.413	30	10	AAEE	
C#CC(=O)N[C@@H](C)C1(O)CNC1	1918713653	IQQOWEPYKUHUAG-LURJTMIESA-N	168.196	-1.541	30	10	AAEE	
C=CCNC(=O)CNC(=N)NC#N	1928558796	NJKAORPXZKXTKO-UHFFFAOYSA-N	181.199	-1.116	30	10	AAEE	
COCC#CCC(=O)[C@@H](O)CN	1929141696	RLNXSANATUQGHW-QMMMGPOBSA-N	171.196	-1.085	30	10	AAEE	
O=C1C[C@@H](NC(=O)CS)C(=O)N1	1932174775	XUOOSXUOWSMMJY-GSVOUGTGSA-N	188.208	-1.553	30	10	AAEE	
C#CCN(CCN)CC(=O)NC(N)=O	1933480640	AXJXUVIWDJDLHG-UHFFFAOYSA-N	198.226	-1.925	30	10	AAEE	
NCC#CC(=O)NCC#CCCO	2209148316	BLUOELHLINEMTA-UHFFFAOYSA-N	180.207	-1.550	30	10	AAEE	
C[C@H]1COCCN1/C(N)=N/N	39081114	QMSSNWYOFVIWIB-YFKPBYRVSA-N	158.205	-1.105	30	10	AAEE	
NC(=O)C[C@@H](N)C=O	79274887	FVRHIJPPPSYMGI-GSVOUGTGSA-N	116.120	-1.612	30	10	AAEE	
CN(CCC(=O)ONN)CC(N)=O	85496485	CVJGEHCDNOFCHZ-UHFFFAOYSA-N	190.203	-2.285	30	10	AAEE	
CN(C)C/C(N)=N/N	85800898	LCBJMULRDOHOLB-UHFFFAOYSA-N	116.168	-1.221	30	10	AAEE	
C#CC[C@@H](N)C(=O)NC[C@H](O)CO	126708553	HYTQDANYYKCCFH-NKWVEPMBSA-N	186.211	-2.194	30	10	AAEE	
CN/C(=N/N)N1CC(=O)NC(=O)[C@@H]1C	164743337	GQFJFHZDPPTPNL-BYPYZUCNSA-N	199.214	-2.218	30	10	AAEE	
C#C[C@@H](C)N[C@@H](CN)CO	166579534	QUMCVTDGBWFMGI-RQJHMYQMSA-N	142.202	-1.083	30	10	AAEE	
CN/C(=N\N)NCCF	306478899	DKOHZIDCTPOFEQ-UHFFFAOYSA-N	134.158	-1.005	30	10	AAEE	
N/N=C(\N)N[C@@H]1CCC[C@H]1O	306498660	GBWQUFZQECJTNV-RFZPGFLSSA-N	158.205	-1.322	30	10	AAEE	
CN(CC#N)C(=O)c1nc(=O)o[nH]1	306626224	HRVFYBCZUNJGJR-UHFFFAOYSA-N	182.139	-1.042	30	10	AAEE	
N#CC[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@H]1O	307242912	IUFWUKFWZYCQFM-AZEWMMITSA-N	173.168	-2.027	30	10	AAEE	
NCC(=NO)[C@H](O)[C@H](O)[C@@H](O)CO	308082649	SFNVHIXESBYCMT-HCWXCVPCSA-N	194.187	-3.150	30	10	AAEE	
C#C[C@H](COC)N[C@@H]1CNC[C@H]1O	378679335	TXZGSGRHRZOSAV-IWSPIJDZSA-N	184.239	-1.443	30	10	AAEE	
CN(CCO)CC(=O)OCC#N	379336222	PEGGVHMEHVDGLU-UHFFFAOYSA-N	172.184	-1.023	30	10	AAEE	
CC(C)NC(=NN)c1nnn(C)n1	575519650	PZMNRFQJFQKSGB-UHFFFAOYSA-N	183.219	-1.172	30	10	AAEE	
C#C[C@@H](CO)N=c1nn[nH]n1C	642841663	DUBXSNAWDWLTBX-YFKPBYRVSA-N	167.172	-1.962	30	10	AAEE	
OCC#CCNCC1CNC1	717523403	FVNKTCIVEDCWCY-UHFFFAOYSA-N	154.213	-1.209	30	10	AAEE	
CN1CCN(NC(=O)C#CCN)CC1	717538186	ZURDVVPASCKTSG-UHFFFAOYSA-N	196.254	-1.773	30	10	AAEE	
N#CC1CC(O)(C[C@@H](N)C(N)=O)C1	757174792	GJEQELJLTSQCQN-NAJVVJGSSA-N	183.211	-1.146	30	10	AAEE	
CN[C@@H](C)C(=O)C1=C=[N+](C)NN1	885299102	SAZHXCKIYBVHCW-YFKPBYRVSA-N	169.208	-1.618	30	10	AAEE	
C#CC(=O)NCC1=C=[N+](CC)NN1	885359698	QQFBALLIWRTDIJ-UHFFFAOYSA-O	179.203	-1.655	30	10	AAEE	
NN=C(NC1CC1)[C-]1C#CC(=O)NN1	885614857	FJQMLUCTQBVNPP-UHFFFAOYSA-N	192.202	-1.820	30	10	AAEE	
CN1C#C[C-](CN2C[C@H](O)CC2=O)N1	885754242	PSIBRNCUFBJNJL-MRVPVSSYSA-N	194.214	-1.478	30	10	AAEE	
C=CCNC/C=C\CNC(=O)C(N)=O	1669014737	GHMDUSMEBVEIEU-ARJAWSKDSA-N	197.238	-1.080	30	10	AAEE	
C#CCNC(=O)[C@H](O)CN	1880007653	RBDUFMSQCBLVCM-RXMQYKEDSA-N	142.158	-1.945	30	10	AAEE	
C#CCCN1C[C@H](O)[C@H](O)[C@@H]1C(=O)O	1899671752	LMQDXPKNRZRJAR-RNJXMRFFSA-N	199.206	-1.500	30	10	AAEE	
O=CCN1CC(CO)(CO)C1	1914970678	HBGXSOMFXPNJIQ-UHFFFAOYSA-N	159.185	-1.528	30	10	AAEE	
CN=C(NC)N1CC(C)(C(N)=O)C1	1921801399	DPVCNYRTYFYWLA-UHFFFAOYSA-N	184.243	-1.001	30	10	AAEE	
CCNC(=NC)N1C[C@H](O)[C@H](O)C1	1924568767	LFDYSEVFKFYPCW-KNVOCYPGSA-N	187.243	-1.381	30	10	AAEE	
C#C[C@H](CO)NC(=O)Cn1cnnc1	1928685416	PSFCFZDEGSOFON-SSDOTTSWSA-N	194.194	-1.612	30	10	AAEE	
N#CCS(=O)(=O)N1CC[C@H]1CN	1928893793	BQKXRXGGNDPNLK-LURJTMIESA-N	189.240	-1.127	30	10	AAEE	
C#C[C@@H]1CCN1C(=O)[C@H]1C[C@H](O)CN1	1931387064	OIXGWLZVJDAXHC-HRDYMLBCSA-N	194.234	-1.057	30	10	AAEE	
C#CCNCC(=O)NCc1ncno1	1932173637	GUXAENGEBDLRBK-UHFFFAOYSA-N	194.194	-1.091	30	10	AAEE	
N#CCS(=O)(=O)NC[C@@H]1C[C@@H]1N	1953593239	KFXQIVVLBMTPSO-WDSKDSINSA-N	189.240	-1.223	30	10	AAEE	
N#CC1CN(C[C@@H](N)C(N)=O)C1	1953613703	WZIBKMZTGNBULR-ZCFIWIBFSA-N	168.200	-1.746	30	10	AAEE	
C#CCN[C@@H]1C[C@H](O)[C@H](O)[C@H]1O	1953635592	YAPQOTFCPJGYIT-KVPKETBZSA-N	171.196	-1.936	30	10	AAEE	
C#CC#CCN=c1[nH][nH]c(=N)[nH]1	1953736870	IGDPYDANNMTLDY-UHFFFAOYSA-N	161.168	-1.312	30	10	AAEE	
N#CCC(=O)NCCOCCN	1953754065	HGZBRHHXECDJLY-UHFFFAOYSA-N	171.200	-1.008	30	10	AAEE	
C[C@@H](O)[C@H](N)C(=O)NCCC#N	1953765764	CJOJPIGQPYLRDF-RITPCOANSA-N	171.200	-1.276	30	10	AAEE	
CC#CC[C@H](CO)NC(=O)CNO	1954721538	NATWBZQRDBPWBR-SSDOTTSWSA-N	186.211	-1.144	30	10	AAEE	
C#C[C@H](CO)N=c1[nH]ccnc1CO	1955138417	PDRVYOFRZUXAJG-SSDOTTSWSA-N	193.206	-1.203	30	10	AAEE	
NCC#CCCOC[C@H](O)CO	2209004278	FMJYVQSCDHVPPW-MRVPVSSYSA-N	173.212	-1.292	30	10	AAEE	
OCCC1(O)CN(C[C@@H]2CO2)C1	2241808264	JLVSOOAXHOGLHP-SSDOTTSWSA-N	173.212	-1.186	30	10	AAEE	
C=C1CN(C[C@H]2NCC[C@@H](O)[C@H]2O)C1	2297147643	XHTRHBZWGQGXEP-BBBLOLIVSA-N	198.266	-1.058	30	10	AAEE	
N#CCS(=O)(=O)NCCO	44509817	HVBLLYHYCJGMQU-UHFFFAOYSA-N	164.186	-1.578	30	10	AAEE	
C[C@@H](NC(=O)[C@H](N)CS)C(=O)O	50027512	HAYVTMHUNMMXCV-QWWZWVQMSA-N	192.240	-1.167	30	10	AAEE	endogenous,in-man
N#CCCCNC(=O)[C@H](N)CC(N)=O	54138584	WKLYVJFGIULCGD-ZCFIWIBFSA-N	198.226	-1.391	30	10	AAEE	
C#CCNC(=O)[C@H](C)NC(=O)C#C	198466155	LDZHSYNVRHNGSW-ZETCQYMHSA-N	178.191	-1.126	30	10	AAEE	
COC(=O)C(=O)N1C(=O)C[C@@H]1CC=O	214184072	RQJOIWUPNMIZFW-YFKPBYRVSA-N	199.162	-1.124	30	10	AAEE	
N/C(CNC[C@]1(O)CCOC1)=N\O	227166842	LDRAOSKFWIEPQZ-SSDOTTSWSA-N	189.215	-1.526	30	10	AAEE	
O=C(O)C1=CC(=O)[C@H](O)[C@@H](O)[C@@H]1F	238700600	ZERTZNNWZCGCOP-SRQIZXRXSA-N	190.126	-1.360	30	10	AAEE	
N#C[C@@H]1C[C@@H](N)C(=O)N1	261032375	BCKHWHBXOCIIED-IUYQGCFVSA-N	125.131	-1.274	30	10	AAEE	
N/N=C(\N)N1CC[C@](O)(CO)C1	306200725	VERRECQSXOZVBL-ZCFIWIBFSA-N	174.204	-2.396	30	10	AAEE	
N#CCC1(O)C[C@@H](O)C(O)[C@H](O)C1	306336544	GSTQQOCYIUVVDQ-INFAEJQFSA-N	187.195	-1.492	30	10	AAEE	
C#CCONC(=O)[C@H]1COCCN1	306369616	FRGBKGFBGDKQNG-SSDOTTSWSA-N	184.195	-1.344	30	10	AAEE	
CNCC#Cc1nnn(C)n1	306756383	RFFOMNVZZTWPMI-UHFFFAOYSA-N	151.173	-1.219	30	10	AAEE	
N#CC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O	306845751	HGLCSVSMBNQGCQ-MVIOUDGNSA-N	189.167	-2.298	30	10	AAEE	
NC[C@@H]1O[C@H](CN)[C@@H](S)[C@@H]1O	307009768	IUTSMDOWSKMENX-SLPGGIOYSA-N	178.257	-1.670	30	10	AAEE	
C/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O	307978390	LBNOHWCGIXUQES-WCHVJUAESA-N	177.200	-1.850	30	10	AAEE	
N#C[C@H]1NCN[C@@H]1[N+](=O)[O-]	585663761	AZTNZJKQJZBBHW-QWWZWVQMSA-N	142.118	-1.368	30	10	AAEE	
CN1C#C[C](C2=C=C(N)NN2)N1	642819063	VRENMOCEKNTWLN-UHFFFAOYSA-N	162.176	-1.680	30	10	AAEE	
C#CC(=O)N(CC(N)=O)[C@@H]1CCNC1	686245953	UNHRHERZUDMWEY-SSDOTTSWSA-N	195.222	-1.705	30	10	AAEE	
C=CCONC(=O)C[C@@H](O)CN	703396078	SCCYNFHNDYKTAT-ZCFIWIBFSA-N	174.200	-1.070	30	10	AAEE	
N#CCNC(=O)CNCC#CCO	717438248	OUVBLDXPJLLRJT-UHFFFAOYSA-N	181.195	-1.789	30	10	AAEE	
O=C(NCC#CCO)[C@H]1C[C@@H](O)CN1	717561763	KGOBVDQODCLMJK-HTQZYQBOSA-N	198.222	-2.179	30	10	AAEE	
C#CC[C@H](O)CNC(=O)CNC(C)=O	718018343	LNPJQQJQMUUEOM-QMMMGPOBSA-N	198.222	-1.377	30	10	AAEE	
C#C[C@@H](CO)N[C@@H](C)CO	718185394	QSUVXDQCSKGDFG-BQBZGAKWSA-N	143.186	-1.049	30	10	AAEE	
N[C@H]1COCC[C@H]1OC[C]1NC#CN1	885216964	WSZATOKOYAVUGC-JGVFFNPUSA-N	196.230	-1.280	30	10	AAEE	
CC(=O)C1=C=NNN1CC(N)=O	885297079	QSXFLYXTGQVSQC-UHFFFAOYSA-N	168.156	-1.651	30	10	AAEE	
CN(C1CNC1)[C@@H]1CCN2C#CN[C-]12	885603210	XJGIENIWMJKVIG-SECBINFHSA-N	191.258	-1.025	30	10	AAEE	
C[C-]1C#CNN=C1N[C@H]1COC[C@H]1N	885687766	VWIDBIXXOMQSNZ-SFYZADRCSA-N	193.230	-1.226	30	10	AAEE	
O=C(CN1C#CNN1)NC1CC(O)C1	885802669	SEJYKPPCDKMVPZ-UHFFFAOYSA-N	196.210	-2.131	30	10	AAEE	
C#CC1(O)CN(C[C@@H](O)C(C)(C)O)C1	1460901579	MEHISUOHDDTDKB-MRVPVSSYSA-N	199.250	-1.202	30	10	AAEE	
C#CCN1CC(O)(CNC(C)=O)C1	1569766579	PMBLGNUBBKKKSX-UHFFFAOYSA-N	182.223	-1.198	30	10	AAEE	
O=CCN1CC([C@H](O)CO)C1	1887182149	OMLBXBAQEFJWCS-SSDOTTSWSA-N	159.185	-1.530	30	10	AAEE	
C=C1COC[C@H]1NC(=O)[C@@H](N)CO	1918808540	IMUGTQKYUGMNCT-NKWVEPMBSA-N	186.211	-1.623	30	10	AAEE	
O=C(NO)[C@H]1CNC[C@H](O)C1	1923807990	MPLLTEOWRMALQA-RFZPGFLSSA-N	160.173	-1.538	30	10	AAEE	
C#C[C@H](CO)N[C@H](C)CC(N)=O	1931307271	RYPCTDSZBYRUBG-RNFRBKRXSA-N	170.212	-1.166	30	10	AAEE	
N[C@@H](C(=O)O)[C@@H](O)CS	1951331500	XMNLBGSYPAHODV-STHAYSLISA-N	151.187	-1.311	30	10	AAEE	
C#CCN=c1[nH]cnc(=NC)[nH]1	1953733770	LNNYMGBAORDHJD-UHFFFAOYSA-N	163.184	-1.198	30	10	AAEE	
C#CCCNC(=O)CC1(O)CNC1	1953848203	ZFJJRPDWWCPJGO-UHFFFAOYSA-N	182.223	-1.150	30	10	AAEE	
C[C@H](C#N)C(=O)NCC1(O)CNC1	1954223437	NXSYCLOVSYJKHV-ZCFIWIBFSA-N	183.211	-1.403	30	10	AAEE	
N#CCNC(=O)[C@@H]1CCOC[C@@H]1N	1954416458	GTYIPLOIERJCIW-RQJHMYQMSA-N	183.211	-1.010	30	10	AAEE	
C#CC[C@H](N)C(=O)N[C@H]1CC[C@H]1O	1954546000	HZAGBEIPQFTSBB-BIIVOSGPSA-N	182.223	-1.024	30	10	AAEE	
O=CCN1C[C@H]2NC(=O)C(=O)N[C@@H]2C1	1955006309	WLKRDNKCPCNJFT-PHDIDXHHSA-N	197.194	-2.516	30	10	AAEE	
C#C[C@@]1(O)CCCN(C(=O)CNO)C1	1956029792	WBGCBDGMOVTPLT-SECBINFHSA-N	198.222	-1.048	30	10	AAEE	
CN(CC(N)=O)C(=O)N1CC(C#N)C1	1956241034	BJAYVORJLZGWTN-UHFFFAOYSA-N	196.210	-1.021	30	10	AAEE	
CC#CC(=O)N1CC(CO)(C(=O)O)C1	1956806805	BYONRDHJKNZEBX-UHFFFAOYSA-N	197.190	-1.085	30	10	AAEE	
N=c1[nH][nH]cc1C(=O)NCC#CCO	1957188606	NYHISXRWPGFONC-UHFFFAOYSA-N	194.194	-1.452	30	10	AAEE	
CN=C(NN)N[C@H]1CNC(=O)C1(C)C	2241450062	MQNKWIKWLYGPJT-YFKPBYRVSA-N	199.258	-1.450	30	10	AAEE	
C#C[C@H](C)NC(CO)CO	135170811	ZGKVQBSKTOUOSH-LURJTMIESA-N	143.186	-1.049	30	10	AAEE	
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C#CCNC(=O)COC(=O)[C@@H](C)O	379387167	GTSILZIJZXDBJP-ZCFIWIBFSA-N	185.179	-1.340	30	10	AAEE	
C[C@H](O)[C@H](O)[C@H]([C@H](O)C=O)N(C)C	388428634	IJUPCLYLISRDRA-YWIQKCBGSA-N	191.227	-1.782	30	10	AAEE	
NC[C@H]1CNCC1=NO	397038853	SWTUBJJTFQVUFZ-BYPYZUCNSA-N	129.163	-1.005	30	10	AAEE	
S[C@@H]1NCN[C@@H]2NCN[C@H]12	585662706	CGCRDNFUXSCWNW-YUPRTTJUSA-N	160.246	-1.762	30	10	AAEE	
C#C[C@@H](C)N[C@H](CN)c1nnn(C)n1	696732667	WJLLSUPXQCKQMZ-RNFRBKRXSA-N	194.242	-1.179	30	10	AAEE	
C#CCNC(=O)[C@@H](N)CN(C)C	702336637	MLFXPSOMBZJYDU-ZETCQYMHSA-N	169.228	-1.375	30	10	AAEE	
COC(=O)[C@H](O)CNCC#CCO	717477407	CKTUUKWGFSNWHS-SSDOTTSWSA-N	187.195	-1.894	30	10	AAEE	
C#CCC[C@@H](O)CNC(=N)NN	717960171	YWJAWHOXKBRTQK-ZCFIWIBFSA-N	170.216	-1.252	30	10	AAEE	
C#C[C@@H](CO)NC(=O)[C@H]1CNCCO1	718149102	CBMBSPYQZOXYMA-JGVFFNPUSA-N	198.222	-1.915	30	10	AAEE	
O=C1NC(=NC[C@H]2C[C@@H](O)C2)NC1=O	720935909	KMLFFPIQURYQNZ-SYDPRGILSA-N	197.194	-1.641	30	10	AAEE	
C#C[C@H](CO)/N=C1/NC#CN[C]1O	885198462	GYXQRHNHOZGBER-ZCFIWIBFSA-N	178.171	-1.648	30	10	AAEE	
C[C@@]1(CNCC#CCO)CC(=O)N1	1884199793	LEIAUULQOICVDF-VIFPVBQESA-N	182.223	-1.150	30	10	AAEE	
N#CCNC(=O)C(=O)N[C@H]1C[C@@H]1CN	1885272011	QGJSQEPYWUUNJG-RITPCOANSA-N	196.210	-1.910	30	10	AAEE	
C=C[C@@H](N)C(=O)N[C@H]1CN(C)C[C@@H]1O	1886068806	IOAGWBNCBICPIQ-CSMHCCOUSA-N	199.254	-1.709	30	10	AAEE	
C[C@H](N)C#CC(=O)N[C@@H]1COC[C@H]1O	1889800349	VJTONMURYLBUOI-XLPZGREQSA-N	198.222	-1.787	30	10	AAEE	
C[C@H](N)C#CC(=O)Nn1cnnc1	1889835570	JPEBKXBYTRALNT-LURJTMIESA-N	179.183	-1.301	30	10	AAEE	
C=C[C@H](O)CN1CC(NC)(C(N)=O)C1	1891293701	SXBBIMZHJRWMLG-ZETCQYMHSA-N	199.254	-1.708	30	10	AAEE	
C#CC(=O)[C@@]1(O)CNC[C@@H](OC)C1	1892658883	AEJARCUYHDNHHP-CBAPKCEASA-N	183.207	-1.072	30	10	AAEE	
C#CCN(C)C(=O)[C@@H]1NC[C@@H](O)[C@@H]1O	1900289108	FNKAFZDTMFJRDT-PRJMDXOYSA-N	198.222	-2.228	30	10	AAEE	
C#CCN[C@H]1CC(CO)(CO)C[C@H]1O	1906110025	NGYMRGUVDAMCEX-DTWKUNHWSA-N	199.250	-1.297	30	10	AAEE	
CN1CCN(C[C@H](O)CN)C[C@H]1C#N	1914891657	KTMVKMDTPCYVDR-RKDXNWHRSA-N	198.270	-1.554	30	10	AAEE	
C#C[C@H](CO)N=C1N[C@@H]2C[C@H]2N1	1923824050	NQWWAMNERHWALT-FSDSQADBSA-N	165.196	-1.330	30	10	AAEE	
CCNC(=NC)N[C@@H](C)[C@H](O)CO	1924582812	BDMWFJMTCNGXBW-NKWVEPMBSA-N	189.259	-1.087	30	10	AAEE	
C[C@@H](C#N)N1C[C@@H](O)[C@H](O)C1	1934317026	CENJGRWJVMZDQY-RRKCRQDMSA-N	156.185	-1.064	30	10	AAEE	
CO[C@@H](CN)C(=O)N1CC(C#N)C1	1954792982	MLVFPHBPAREMQV-ZETCQYMHSA-N	183.211	-1.058	30	10	AAEE	
C=CCN(CC(=O)O)C[C@@H](N)CO	2241791143	OQLURIAJUMPWIJ-SSDOTTSWSA-N	188.227	-1.121	30	10	AAEE	
C#CC1(NC[C@H](N)C(N)=O)CCC1	2242094104	XXSGTCWPJMVGGJ-ZETCQYMHSA-N	181.239	-1.056	30	10	AAEE	
CN(CC(N)=O)S(=O)(=O)CC#N	44509688	RCGPBFMAGULXGU-UHFFFAOYSA-N	191.212	-1.743	30	10	AAEE	
CCNC(=O)C[C@H](C#N)NCCO	85625381	BGKNXIWYUGJRMZ-SSDOTTSWSA-N	185.227	-1.013	30	10	AAEE	
CC(=O)NCCN1CCNC[C@H]1C#N	85804330	YISWFODFHSRXSW-SECBINFHSA-N	196.254	-1.080	30	10	AAEE	
C#CCNCC(=O)N(C)CC(=O)O	86156978	LRTIFKGMFLKZRX-UHFFFAOYSA-N	184.195	-1.248	30	10	AAEE	
C#C[C@H](O)C#C[C@@H](O)C#C	166171398	LDLUPAHOKLTPSR-YUMQZZPRSA-N	134.134	-1.022	30	10	AAEE	
CC#CCN[C@@H](CN)CO	167794679	ZXHMJXMHMSBZKC-ZETCQYMHSA-N	142.202	-1.081	30	10	AAEE	
N[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H]1S	207285054	MGRQZJXVTHKWIB-SKLKKJNRSA-N	165.214	-2.292	30	10	AAEE	
C[C@@H](/N=C(\N)N=C(N)N)C(N)=O	216041892	RIASSMLCURUINZ-UWTATZPHSA-N	172.192	-2.552	30	10	AAEE	
C[C@@H](CO)[C@@H](C)N/C(N)=N\N	228739982	ZHWAWKBOWNFHCA-CRCLSJGQSA-N	160.221	-1.219	30	10	AAEE	
C=CCN(C)C(=O)[C@@H]1CNC(=O)CN1	230904056	SIMVHMJTENMBNB-ZETCQYMHSA-N	197.238	-1.281	30	10	AAEE	
N[C@H]1CCOC[C@@H]1C(=O)NO	238592618	RPARKGKDSALKLB-WHFBIAKZSA-N	160.173	-1.144	30	10	AAEE	
N[S@](=O)C[C@H](O)[C@@H](O)CS	238616727	OIRMVXUVPCLKHD-MQXGVFDNSA-N	185.270	-1.740	30	10	AAEE	
C[C@@H]1C(=O)N(C)CCN1C[C@H](N)C#N	261077456	QYPPIDMLLNELHQ-HTQZYQBOSA-N	196.254	-1.000	30	10	AAEE	
CNC(=O)C(C)(C)N/C(=N/N)NC	306270671	PVCWKIJYFQLDDD-UHFFFAOYSA-N	187.247	-1.450	30	10	AAEE	
C#C[C@@]1(O)[C@H]2OC[C@@]1(CO)O[C@@H]2O	306991140	JVBIJHJKNITUPC-RULNZFCNSA-N	186.163	-2.171	30	10	AAEE	
OC[C@H](O)[C@@H](O)C[C@H](O)C=NO	388408195	VEGRHRPZYRQDME-ZLUOBGJFSA-N	179.172	-2.089	30	10	AAEE	
C#CC[S@@](=O)C[C@H](O)CO	526887082	VRXZYMWVGNCDGZ-LHLIQPBNSA-N	162.210	-1.279	30	10	AAEE	
NCC(=O)NCC#Cc1cnn[nH]1	575472441	QWJUGQWDVJNTFT-UHFFFAOYSA-N	179.183	-1.769	30	10	AAEE	
N#CCN1CC(CO)(CO)C1	721015580	FZRQTHABXXCUJA-UHFFFAOYSA-N	156.185	-1.203	30	10	AAEE	
C/C=C/C(=O)C1=C=[N+](C2CNC2)NN1	885593964	MXYUONBVJIHXSY-NSCUHMNNSA-N	193.230	-1.308	30	10	AAEE	
COC1=C(N(C)C2CNC2)NC#CN1	885687749	RJMVLYJBEQMMES-UHFFFAOYSA-N	194.238	-1.226	30	10	AAEE	
CN1C#C[C-]([C@H](O)[C@H]2COCCN2)N1	885850485	WESUYTLWPOVFCJ-BDAKNGLRSA-N	196.230	-1.721	30	10	AAEE	
C=C[C@@H](N)c1n[nH]c(=N)n1N	1880290786	LWBMLDASWFUTOO-GSVOUGTGSA-N	154.177	-1.410	30	10	AAEE	
C=C[C@@H](N)[C@H](O)c1nnnn1C	1880949971	GOWIDXKNNFIKLN-UHNVWZDZSA-N	169.188	-1.243	30	10	AAEE	
C#C[C@H](N)[C@H](O)[C@@H]1COCCO1	1881409927	WPOPJGMRNCMYLV-FXQIFTODSA-N	171.196	-1.277	30	10	AAEE	
C#CCN1CCN(C[C@H](O)CN)CC1	1884559510	JIJHWJMVOPADTR-SNVBAGLBSA-N	197.282	-1.443	30	10	AAEE	
CC(=O)NCCNC(=O)C#C[C@H](C)N	1889816576	LKRGLGIFBATXFP-ZETCQYMHSA-N	197.238	-1.411	30	10	AAEE	
CN=C(NC)NC[C@H](CO)OC	1923716820	KDAJMFIAXIPGGC-ZCFIWIBFSA-N	175.232	-1.212	30	10	AAEE	
N#CCONC(=O)[C@@H]1CCC(=O)N1	1930366463	VQRJUGOXGRVVMS-YFKPBYRVSA-N	183.167	-1.164	30	10	AAEE	
CN=C(NN)[C@@H]1CCS1(=O)=O	1930851986	DJLBCLLETZRICQ-BYPYZUCNSA-N	177.229	-1.335	30	10	AAEE	
Cn1cnnc1CCNCC#CCO	1934398264	YDMZCCLWMQTANP-UHFFFAOYSA-N	194.238	-1.057	30	10	AAEE	
Cn1cnn(CC#CCO)c1=O	1934402123	CEUBPEUUESLLFF-UHFFFAOYSA-N	167.168	-1.423	30	10	AAEE	
C#C[C@H](N)C[C@H](O)CO	1952195714	LJIJRPUORQMOSU-WDSKDSINSA-N	129.159	-1.310	30	10	AAEE	
N#C[C@@H]1CCN[C@H]1[C@H](O)CO	1953048887	IHWOXBUIJLRRKY-RRKCRQDMSA-N	156.185	-1.159	30	10	AAEE	
C#CC[C@@H](O)CNC(=O)CNO	1953597203	IUJITRACWRISTJ-ZCFIWIBFSA-N	172.184	-1.534	30	10	AAEE	
N#CC1CN(C(=O)[C@H]2CNCCO2)C1	1956218052	KLWDKZWNJATQEQ-MRVPVSSYSA-N	195.222	-1.043	30	10	AAEE	
N#CCNC(=O)CN1C[C@@H]2C[C@H](C1)N2	1957109070	KILBXAQWUXIQKA-OCAPTIKFSA-N	194.238	-1.328	30	10	AAEE	
C#CC#CCN1C(=O)CNC(=O)[C@@H]1C	1957161567	KMNFMSSPQYYHSP-QMMMGPOBSA-N	190.202	-1.030	30	10	AAEE	
C=C1C[C@H]1C(=O)NC(CN)CN	2208656961	QTNWAOYADLVBIG-SSDOTTSWSA-N	169.228	-1.035	30	10	AAEE	
Cn1c(=O)cc(O)n(C[C@@H]2CO2)c1=O	2241380189	YDLZCGOIXGOSGB-RXMQYKEDSA-N	198.178	-1.349	30	10	AAEE	
N[C@H]1C(O)=NO[C@@H]1C(=O)NO	39065612	UPYGFMGJDCNQCC-NCGGTJAESA-N	161.117	-1.911	30	10	AAEE	
CN(C/C(N)=N/O)S(C)(=O)=O	45061684	IRYAILSOOZERFR-UHFFFAOYSA-N	181.217	-1.376	30	10	AAEE	
C[C@@H](O)CN(C)CCC(=O)ONN	85496602	WCBNUHJKCAHBLZ-ZCFIWIBFSA-N	191.231	-1.389	30	10	AAEE	
N#Cc1nccn1C[C@H](N)C(N)=O	127855816	JOXHKAUQZFXGOQ-YFKPBYRVSA-N	179.183	-1.433	30	10	AAEE	
C[C@H](CCO)NC(=O)C(=O)NCC#N	133276526	CFSDOOYQXPTRPS-ZCFIWIBFSA-N	199.210	-1.487	30	10	AAEE	
C#C[C@H](O)C#C[C@H](O)C#C	166171168	LDLUPAHOKLTPSR-OCAPTIKFSA-N	134.134	-1.022	30	10	AAEE	
O=C[C@H]1OC(=O)[C@@H](O)[C@H]1O	306815359	BXMQBRZPWSHDOG-UZBSEBFBSA-N	146.098	-2.168	30	10	AAEE	
CN/C(=N\N)N[C@H]1CCNC(=O)CC1	307094524	FFCGKPCFLMWSPB-ZCFIWIBFSA-N	199.258	-1.306	30	10	AAEE	
CO/N=C1/CO[C@H](OC)[C@@H](O)[C@H]1O	307437084	UJKSYEPFHKEUNP-SGLJTVJZSA-N	191.183	-1.287	30	10	AAEE	
N#CC(=NO)C(=O)NCCN	394781541	HHXGOFHIDOGHSX-UHFFFAOYSA-N	156.145	-1.585	30	10	AAEE	
C[C@@H](N)C1=N/C(=C2\C#CON2)NO1	642847124	XZOPMOWHHWLSGS-NTZDTNBWSA-N	180.167	-1.068	30	10	AAEE	
OC[C@@H]1CN(C[C@H]2CO2)C[C@H]1CO	705322360	GYOZFKUUOZAVFI-CIUDSAMLSA-N	187.239	-1.082	30	10	AAEE	
CN(C)C[C@@H](N)C(=O)NCC#N	705420599	QIUNHCNYPKEGMY-ZCFIWIBFSA-N	170.216	-1.485	30	10	AAEE	
CC1=C=S=C([C@H](N)[C]2NC#CN2)N1	885211165	LBYVPAYZZURBKD-ZCFIWIBFSA-N	193.255	-1.314	30	10	AAEE	
CC[N+]1=C=C(C(=O)[C@@H]2CCNC2)NN1	885687815	CDUSOTKJPVYRSN-SSDOTTSWSA-N	195.246	-1.226	30	10	AAEE	
O=C(O)[C-]1C#CN([C@@H]2CCNC2=O)N1	885743319	SXGCMGNSEAFBLW-ZCFIWIBFSA-N	194.170	-1.727	30	10	AAEE	
COC1=C([C@H](O)C2(N)CC2)NC#CN1	885757325	HPEGHBCHJLDENF-ZETCQYMHSA-N	195.222	-1.235	30	10	AAEE	
C=C[C@H](O)C[C@H](N)C(N)=O	1880081024	NIKVDNMXYULMNI-WHFBIAKZSA-N	144.174	-1.264	30	10	AAEE	
C=C[C@H](N)C(=O)N1CC(C(N)=O)C1	1882539001	ROTHUGBNWHJIOI-LURJTMIESA-N	183.211	-1.557	30	10	AAEE	
C=CC1(O)CN(C[C@](C)(O)CO)C1	1883356199	BVWNQXQFGXWSEM-QMMMGPOBSA-N	187.239	-1.038	30	10	AAEE	
C#CC#CCNC(=O)[C@@]1(O)CCNC1	1886136918	BWKIELZENPJABH-SNVBAGLBSA-N	192.218	-1.536	30	10	AAEE	
C=C[C@H]1CN(C[C@@H](N)C(N)=O)CCO1	1888266639	GLMNKZKGQPTZRD-JGVFFNPUSA-N	199.254	-1.314	30	10	AAEE	
C#CCN(CCO)CCOC1CNC1	1900405965	AAHCOJRPXKWOIM-UHFFFAOYSA-N	198.266	-1.098	30	10	AAEE	
C#CCN1CC[C@H](NC(=O)C(=O)O)C1	1903237254	PXVORRJBKWLAGU-ZETCQYMHSA-N	196.206	-1.105	30	10	AAEE	
N[C@@]1(CC(=O)NO)CCOC1	1923847775	WWTFUGUROJPBHI-ZCFIWIBFSA-N	160.173	-1.000	30	10	AAEE	
C#CC(=O)[C@@](C)(O)[C@@H]1CNCCO1	1929231908	VBFWIQHRCCYUGP-DTWKUNHWSA-N	183.207	-1.072	30	10	AAEE	
OCC#CCN1CCNNCC1	1934378929	NTBMDKOLULREEH-UHFFFAOYSA-N	169.228	-1.608	30	10	AAEE	
OCC#CCN1C[C@@H](CO)[C@@H](CO)C1	1934386854	GKIKQOTZAAPXPP-AOOOYVTPSA-N	199.250	-1.485	30	10	AAEE	
C#CCN(C)C[C@]1(O)CNCCOC1	1935061418	PCJGSQDSVGWBRT-SNVBAGLBSA-N	198.266	-1.098	30	10	AAEE	
N#C[C@@H]1CCN[C@@H]1[C@H](O)CO	1953048888	IHWOXBUIJLRRKY-XVMARJQXSA-N	156.185	-1.159	30	10	AAEE	
C=C(C)C(=O)NC[C@H](O)CN	1953328682	NWSXSVDUJHOTIF-ZCFIWIBFSA-N	158.201	-1.002	30	10	AAEE	
C#CC[C@H](N)C(=O)N[C@H]1C[C@@H]1CO	1954307637	GJGTWKSWKYRPNI-CSMHCCOUSA-N	182.223	-1.166	30	10	AAEE	
O=C1NC(=N[C@H]2C=CCNC2)NC1=O	1956289859	JSNGZPXUILNOGD-YFKPBYRVSA-N	194.194	-1.884	30	10	AAEE	
C=C[C@H](CO)N=c1nc(CO)n(C)[nH]1	1957033998	OSXJTCHTMCMXLV-ZCFIWIBFSA-N	198.226	-1.312	30	10	AAEE	
C#CC[C@@H](O)CNC(CO)CO	2209088336	FGFHTNDNRLTYSN-MRVPVSSYSA-N	173.212	-1.687	30	10	AAEE	
N[C@@H]1COC[C@H]1NCC#CCCO	2209149376	UUSFKPLRLGABTA-RKDXNWHRSA-N	184.239	-1.312	30	10	AAEE	
C[C@H](O)[C@@](O)(CO)[C@H](O)C=O	6021169	SQLXNBIMKPWGCT-JKUQZMGJSA-N	164.157	-2.350	30	10	AAEE	
COC(=O)[C@@H](O)[C@H](O)CC#N	13339568	LYHNBUZHHZMLCH-UHNVWZDZSA-N	159.141	-1.205	30	10	AAEE	
O=C[C@]1(O)CCNC1	82064717	JUUCAKPRHACRED-YFKPBYRVSA-N	115.132	-1.090	30	10	AAEE	
N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O	113314510	BBWFIUXRDWUZMZ-QTBDOELSSA-N	193.155	-3.320	30	10	AAEE	
C#CC(=O)N[C@H](C=O)CC(=O)O	139517626	OJSWYUWTPQDRIG-YFKPBYRVSA-N	169.136	-1.222	30	10	AAEE	
N=C(NN=CC(=O)O)N[N+](=O)[O-]	254616275	LPNFCWOBFPSPKN-UHFFFAOYSA-N	175.104	-1.638	30	10	AAEE	
N#CCCN1CCNC(=O)C1=O	261025894	DVLKPOUHVSTWFJ-UHFFFAOYSA-N	167.168	-1.142	30	10	AAEE	
CC[C@@H]1NC(=O)[C@@H]([N+](=O)[O-])[C@@H](O)N1	306472114	BPRPETCJPRGMSN-VAYJURFESA-N	189.171	-1.594	30	10	AAEE	
C[C@H](NC(=O)[C@@H]1CCO1)C(=O)NO	307007459	GPWRMAOBVOUJJK-WHFBIAKZSA-N	188.183	-1.215	30	10	AAEE	
CON=CC[C@H](O)[C@H](O)[C@@H](O)CO	308223224	PGFMHBOWDLRLOE-ACZMJKKPSA-N	193.199	-1.916	30	10	AAEE	
C#CCN(CC#C)C(=O)C(=O)C(=O)O	308835883	IDEFVENRJFXBTK-UHFFFAOYSA-N	193.158	-1.265	30	10	AAEE	
C#CC[C@H](NC(=O)C1CNC1)C(N)=O	309077386	MCAOKOLUWSYORG-ZETCQYMHSA-N	195.222	-1.801	30	10	AAEE	
C=CCC(=O)NC[C@@H](O)CN	382480439	ISCYMYVSUHJERZ-LURJTMIESA-N	158.201	-1.002	30	10	AAEE	
C#C[C@@H](NN)[C@@H]1COCCN1C	575470736	AKMUPDMWIAQFJX-SFYZADRCSA-N	169.228	-1.218	30	10	AAEE	
CC(=O)C(=NOCC#N)C(N)=O	606526555	PUPQCUAMXMXROQ-UHFFFAOYSA-N	169.140	-1.043	30	10	AAEE	
C=CCN(C)N[C@@H]1CN(C)NC1=O	697172898	XMVGKDHOYDMXLY-SSDOTTSWSA-N	184.243	-1.046	30	10	AAEE	
NCC#CC(=O)NC[C@@H]1C[C@@H]1C(=O)O	714930546	GFUZPHOXPAKRKF-BQBZGAKWSA-N	196.206	-1.215	30	10	AAEE	
O=C1NC(=N[C@H]2CNC[C@H]2O)NC1=O	722124180	NFCIJNYONVVPKQ-IUYQGCFVSA-N	198.182	-3.079	30	10	AAEE	
N=C=C1C#CC(N2C#[N+]NN2)=NN1	885338007	QHEUXAJEHXGQFO-UHFFFAOYSA-N	174.147	-1.431	30	10	AAEE	
C[C@H](CO)N(C)C(=O)[C-]1C#CON1	885448944	QGJWQTIALWMRMU-ZCFIWIBFSA-N	183.187	-1.147	30	10	AAEE	
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CC[C@H](C#N)C(=O)NC[C@@H](N)CO	1954211235	LGVVWXHZPCEXRX-RNFRBKRXSA-N	185.227	-1.028	30	10	AAEE	
C[C@@H](O)CNCCNC(=O)CC#N	1954222632	CNBQMUIYZNGRLK-SSDOTTSWSA-N	185.227	-1.013	30	10	AAEE	
COCC#C[C@@H](Cn1nccn1)NN	2209735248	PHYNFGQAKXDMDT-QMMMGPOBSA-N	195.226	-1.240	30	10	AAEE	
COC(=O)/C([N+](=O)[O-])=[N+](\[O-])O	15771887	CFBVQJKXEKPDCA-UHFFFAOYSA-N	164.073	-1.266	30	10	AAEE	
O=C[C@H](O)C[C@@H](O)[C@@H](O)CO	25695780	KDSPLKNONIUZSZ-PBXRRBTRSA-N	164.157	-2.350	30	10	AAEE	
CO[C@]1(CO)O[C@H](CO)[C@@H]2O[C@@H]21	34567595	AHOAOLRCANWPJA-JRTVQGFMSA-N	176.168	-1.520	30	10	AAEE	
CS(=O)(=O)CC[C@H](N)C=O	90188719	HUGLOPRVIPGLPT-YFKPBYRVSA-N	165.214	-1.053	30	10	AAEE	
C#C[C@@H](C)N1CCNC[C@@H]1C(N)=O	229561665	JWRZGOINICGFJS-HTQZYQBOSA-N	181.239	-1.233	30	10	AAEE	
Cn1cnc(/C(N)=N/N)c1	236085025	PDYVLDXHMOBTDA-UHFFFAOYSA-N	139.162	-1.001	30	10	AAEE	
C[C@@H]1CNC(=O)C(=O)N1CC#N	261068041	ONDVYKYTNHGKCP-RXMQYKEDSA-N	167.168	-1.143	30	10	AAEE	
C#CC[C@@H](N)C(=O)N[C@@H](CC)C(N)=O	382182167	OVSBFYMUKJUOLG-RQJHMYQMSA-N	197.238	-1.283	30	10	AAEE	
Cn1nnc(C=NNCC(N)=O)n1	388347617	MXKVQPOVULJNBA-UHFFFAOYSA-N	183.175	-2.381	30	10	AAEE	
C[C@@H](CCC#N)NC(C(N)=O)C(N)=O	695864866	OZGXXWFUQKCSKQ-YFKPBYRVSA-N	198.226	-1.393	30	10	AAEE	
C#CCC(=O)N[C@@H]1CCNC[C@H]1O	710447312	PQUSMYZZYFBKMI-HTQZYQBOSA-N	182.223	-1.151	30	10	AAEE	
C1#C[C](CNC2COCCOC2)NN1	885216967	XEDGHOMWZOOXBN-UHFFFAOYSA-N	196.230	-1.408	30	10	AAEE	
C=CCNC(=O)C1=C=[N+](C)NN1	885280558	SZKYBZSVLLRCCL-UHFFFAOYSA-O	167.192	-1.493	30	10	AAEE	
CN1NNN=C1[C@@H](O)C1=C=NC#CN1	885590572	DWKKITJADOHXRS-LURJTMIESA-N	192.182	-2.309	30	10	AAEE	
CC1=C(CNC(=O)[C@@H](C)N)NC#CN1	885687720	MCKQUNAJMGZITO-ZCFIWIBFSA-N	194.238	-1.208	30	10	AAEE	
C#CCNC[C@@H](C)NC(=O)C(N)=O	1569015933	FYJVBCYXUKITPV-ZCFIWIBFSA-N	183.211	-1.801	30	10	AAEE	
COC[C@H](O)COCC#CCN	1880675893	ZCOLZTZEALKTOM-QMMMGPOBSA-N	173.212	-1.028	30	10	AAEE	
OCC#CCN1C[C@H](O)C[C@@H](O)C1	1882572163	JVGBAYXXUSTOOT-RKDXNWHRSA-N	185.223	-1.590	30	10	AAEE	
C=C[C@H](N)C(=O)N[C@H]1CN(C)C[C@H]1O	1886052441	IOAGWBNCBICPIQ-BIIVOSGPSA-N	199.254	-1.709	30	10	AAEE	
O=C1N(CC#CCO)CCNC12CC2	1887681235	JPZSSOWVLDZKGK-UHFFFAOYSA-N	194.234	-1.054	30	10	AAEE	
N#CC1(F)CN([C@H]2CC(=O)NC2=O)C1	1888437687	YVIAILQLYIIEJI-YFKPBYRVSA-N	197.169	-1.051	30	10	AAEE	
CC#CCN(C)C(=O)[C@H](N)CO	1917024278	ZJUNRTIVBNMMPD-SSDOTTSWSA-N	170.212	-1.212	30	10	AAEE	
N#CCON[C@H]1CNOC1	1930359013	IZUXEUPQPMALOE-YFKPBYRVSA-N	143.146	-1.065	30	10	AAEE	
NC(=O)[C@@H](NCC#CCO)C1CC1	1934395173	IJRONMPGSNIKLW-QMMMGPOBSA-N	182.223	-1.164	30	10	AAEE	
C#CCONC(=O)CNO	1953186747	PBXMFETUFVKOBZ-UHFFFAOYSA-N	144.130	-1.354	30	10	AAEE	
CN(O)C(=O)CC[C@H](O)CN	1953197451	LIURDSFKINFXHY-YFKPBYRVSA-N	162.189	-1.066	30	10	AAEE	
C[C@@H](C#N)CNC(=O)[C@@H](N)[C@@H](C)O	1954249401	AZJVRROPDWCMRN-XVMARJQXSA-N	185.227	-1.030	30	10	AAEE	
CC(=O)NCC(=O)N(O)CC(=O)O	1954696555	GRCQSYYZLZZFJV-UHFFFAOYSA-N	190.155	-1.575	30	10	AAEE	
O=C(O)[C@H]1C[C@H](OCC#CCO)CN1	1956432350	PUIZUVDHSCFTFW-JGVFFNPUSA-N	199.206	-1.186	30	10	AAEE	
C=CCS(=O)(=O)C[C@@H](N)CO	2241783399	QEMDWNJGPQUHDH-LURJTMIESA-N	179.241	-1.093	30	10	AAEE	
C#CCN(OC)[C@H](CN)C(=O)OC	2241803484	PQMFDDWAIUSDBS-SSDOTTSWSA-N	186.211	-1.017	30	10	AAEE	
C#CC(CO)(CO)N[C@H]1CNC[C@H]1C	2242286818	JGXRFHHATULHAX-BDAKNGLRSA-N	198.266	-1.460	30	10	AAEE	
CN(CC=O)CC(N)=O	50133656	QDDVADUXAUIENX-UHFFFAOYSA-N	130.147	-1.398	30	10	AAEE	
C=CCNC(=O)[C@H]1COCC(=O)N1	74722327	ZONKSFVMYXEGPE-ZCFIWIBFSA-N	184.195	-1.196	30	10	AAEE	
C[C@H](S)[C@H](O)[C@H](O)[C@H](O)C=O	166180037	JJMYAPICIXGTJF-BGPJRJDNSA-N	180.225	-1.414	30	10	AAEE	
C#CCNC(CO)(CO)CO	236493774	KTXDKZDOBOVVGO-UHFFFAOYSA-N	159.185	-2.075	30	10	AAEE	
C#CCN1C[C@@H](CO)[C@@H](O)C1	306466073	KHEPWULAZWEHRI-YUMQZZPRSA-N	155.197	-1.095	30	10	AAEE	
O=C[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O	307097210	UYUXSRADSPPKRZ-TXICZTDVSA-N	176.124	-2.807	30	10	AAEE	
C=C[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O	307281697	GJPUCOLNMLLFPH-BXKVDMCESA-N	146.142	-1.389	30	10	AAEE	
CN(C)[C@H](CO)[C@H](O)[C@H](O)C=O	307901702	HGFVQPOMKAJGBF-QYNIQEEDSA-N	177.200	-2.170	30	10	AAEE	
N#CCNC(=O)CN[C@@H]1COC[C@@H]1O	323164728	KHAYYGJOTRXDED-RQJHMYQMSA-N	199.210	-2.025	30	10	AAEE	
CC(C)(O)C(=O)C=NNC(=N)N	383507278	HYUDDYHOWNKRAR-UHFFFAOYSA-N	172.188	-1.205	30	10	AAEE	
[O-][n+]1onc(CO)c1C=NO	687757395	JTIMGDLCBGUPDR-UHFFFAOYSA-N	159.101	-1.392	30	10	AAEE	
C[C@H]1COC[C@@H]1N=C1NC(=O)C(=O)N1	699846533	IVMQHZOVJZXSRO-WHFBIAKZSA-N	197.194	-1.377	30	10	AAEE	
C[S@](N)(=O)=NCC#CCO	718133837	LFXZIBMAHHTTIX-SNVBAGLBSA-N	162.214	-1.046	30	10	AAEE	
O[C@H]1CCOC[C@@H]1OC[C]1NC#CN1	885218090	RNNNGZRYILCJAL-YUMQZZPRSA-N	197.214	-1.247	30	10	AAEE	
CN1C#C[C-](C(=O)N[C@H]2CNOC2)N1	885802915	ZNFFPYQCWFVLMQ-LURJTMIESA-N	195.202	-2.051	30	10	AAEE	
CN1C#C[C-]([C@H](NN)[C@@H]2CCOC2)N1	885815389	HORCAWOSWXYWKC-VXNVDRBHSA-N	195.246	-1.202	30	10	AAEE	
C#CCCS[C@H]1NN[C@@H]2NCNN21	952959754	XIBRZWNZBYOZNJ-BQBZGAKWSA-N	199.283	-1.215	30	10	AAEE	
NCC#CC(=O)N1C[C@@H]2C[C@@H]2[C@H]1CO	1877594096	UVXGKXPYLMIBIL-XHNCKOQMSA-N	194.234	-1.212	30	10	AAEE	
NCC#CCOCCn1cnnn1	1881937842	MDEIMSLANBKLOD-UHFFFAOYSA-N	181.199	-1.348	30	10	AAEE	
C#C[C@H](NC[C@@H](N)C(N)=O)C1CC1	1882703220	YBYZJLPOBXGURE-SFYZADRCSA-N	181.239	-1.200	30	10	AAEE	
O=CCN1CC([C@H]2NC(=O)NC2=O)C1	1886471077	NPNFSJUCWDIEQL-ZCFIWIBFSA-N	197.194	-1.675	30	10	AAEE	
C#CC(=O)N[C@@H]1CC(C(=O)O)=C[C@@H]1O	1887271699	OUQVQGXFSORHMC-RQJHMYQMSA-N	195.174	-1.120	30	10	AAEE	
C=C1C[C@H]1C(=O)N1CC(N)(C(N)=O)C1	1891204980	QLJQTKADBLSDAL-ZCFIWIBFSA-N	195.222	-1.413	30	10	AAEE	
C[C@H](N)C(=O)NCCC#CCO	1892492907	JPSJZMIGBZRCJC-ZETCQYMHSA-N	170.212	-1.164	30	10	AAEE	
C#CC[C@@H](CO)NC(=N)NC#N	1928560774	RFJBASVLAYUHPT-LURJTMIESA-N	166.184	-1.034	30	10	AAEE	
C[C@H](CC#N)NC(=O)[C@H](N)CO	1931764748	KOZAOCCGTMKVAT-PHDIDXHHSA-N	171.200	-1.276	30	10	AAEE	
N#CC[C@H](CN)[C@@H](O)CO	1952465464	LVSQIYLYYGDSNF-RITPCOANSA-N	144.174	-1.172	30	10	AAEE	
C#CC(=O)N(OC)C1CNC1	1953308672	AJFZDIQGJAVEIZ-UHFFFAOYSA-N	154.169	-1.019	30	10	AAEE	
C#CC(=O)N[C@@H]1CNCC[C@@H]1CO	1954100687	QNTQPACSKBDZSO-HTQZYQBOSA-N	182.223	-1.294	30	10	AAEE	
CN(O)C(=O)[C@@H]1CC[C@H](O)CN1	2241252630	UHBMIKHRXQDJSI-WDSKDSINSA-N	174.200	-1.053	30	10	AAEE	
C=CCS(=O)(=O)[C@H](CN)C(=O)O	2241445864	FNKXNSQVAVFGFS-RXMQYKEDSA-N	193.224	-1.001	30	10	AAEE	
N[C@@H](C=O)C(=O)O	967974	XMTCKNXTTXDPJX-REOHCLBHSA-N	103.077	-1.403	30	10	AAEE	endogenous,in-man
O=C(CNCC(=O)NO)NO	4809391	DWAXBUJEYHAECY-UHFFFAOYSA-N	163.133	-2.413	30	10	AAEE	
CS(=O)(=O)NCCN/C(N)=N/O	52833764	KSTOXLFTBZEUBW-UHFFFAOYSA-N	196.232	-2.171	30	10	AAEE	
C#CCNCC(=O)NC[C@H](C)O	86156745	RXLFWQHZSTXJHU-ZETCQYMHSA-N	170.212	-1.294	30	10	AAEE	
C#COC[C@@H](O)[C@@H](O)[C@H](O)C=O	115299650	VNCVEFLQWQXXPD-QYNIQEEDSA-N	174.152	-2.125	30	10	AAEE	
C[C@H](CO)[C@H](O)[C@H](O)[C@H](O)C=O	224728923	DUTMRLINCOGOOL-MVIOUDGNSA-N	178.184	-2.104	30	10	AAEE	
N#C[C@@H]1CN[C@H](CCO)C(=O)O1	260947882	LNKBESOHNUIMAG-PHDIDXHHSA-N	170.168	-1.224	30	10	AAEE	
N/C(=N\O)N1C[C@@H](O)[C@H](CO)C1	306472731	TYEPRRZSDDAUKG-CRCLSJGQSA-N	175.188	-2.025	30	10	AAEE	
C[S@@](=O)C1(CN/C(N)=N/N)CC1	307540139	VMQWSCJCZVQCMX-GFCCVEGCSA-N	190.272	-1.325	30	10	AAEE	
C=C(CO)C[C@H](O)[C@@H](O)[C@@H](O)CO	308227278	RFKQBBQALIBYQF-BIIVOSGPSA-N	192.211	-2.000	30	10	AAEE	
CN(CC#N)C(=O)C1(CO)COC1	308252204	GIHPIHLDURAMQW-UHFFFAOYSA-N	184.195	-1.023	30	10	AAEE	
OC[C@@H](O)[C@H]1OC(=NO)C[C@H]1O	394723819	HORDLYFPKSFBFW-KODRXGBYSA-N	177.156	-1.723	30	10	AAEE	
NC1=NOC(=O)C1=NO	394879314	HSSJEBZSAWERQZ-UHFFFAOYSA-N	129.075	-1.354	30	10	AAEE	
N=C1NN/C(=C2\C#CC(=O)NN2)S1	642852658	RSOYYZOMWNODJX-HYXAFXHYSA-N	195.207	-1.431	30	10	AAEE	
COC1=C([C@H](O)[C@@H](C)N)NC#CN1	642866551	KUSWHOLWYLKJIH-IYSWYEEDSA-N	183.211	-1.379	30	10	AAEE	
CN(C[C]1C#CNN1)[C@@H]1CCNC1	885199518	LZJOPPALOCOQAW-SECBINFHSA-N	179.247	-1.119	30	10	AAEE	
C#C[C@H](O)C1=C=[N+](CCN)NN1	885280596	UJVBENUNRVJMJS-ZETCQYMHSA-N	167.192	-2.472	30	10	AAEE	
N[C-]1C#CC(n2c(=O)[nH][nH]c2=O)=C=N1	885610632	BXPBNNNZMBNFEI-UHFFFAOYSA-N	190.142	-2.160	30	10	AAEE	
C[C@H](CNCC#N)NC(=O)C(N)=O	1569016171	PIEMPXKWANRDFH-RXMQYKEDSA-N	184.199	-1.910	30	10	AAEE	
O=C[C@@H](O)C(=O)NCCCCCO	1866092524	UUUKJYFHJIRXBM-SSDOTTSWSA-N	189.211	-1.175	30	10	AAEE	
O=CCCN1C[C@H](O)[C@H](O)[C@H]1CO	1877844877	LXGJQVAULJIYAL-GJMOJQLCSA-N	189.211	-2.026	30	10	AAEE	
C#CC1CN(C[C@@H](O)CN)C1	1880168811	XKNLHVPGGRCFSE-QMMMGPOBSA-N	154.213	-1.129	30	10	AAEE	
O=C(NO)[C@H]1C[C@H](O)CCN1	1880193897	YCFXCJLNUNOWCS-RFZPGFLSSA-N	160.173	-1.395	30	10	AAEE	
O=C(NO)[C@@H]1C[C@H](O)CCN1	1880193898	YCFXCJLNUNOWCS-UHNVWZDZSA-N	160.173	-1.395	30	10	AAEE	
C#C[C@H](CO)NC(=O)[C@]1(N)C[C@@H]1C	1882128382	PLSYCGLEZRBXQX-OOZYFLPDSA-N	182.223	-1.166	30	10	AAEE	
C=C[C@@H](O)CN1C[C@H](O)C[C@H]1CN	1883339768	JDCRLGNRCRDTDR-DJLDLDEBSA-N	186.255	-1.073	30	10	AAEE	
CO[C@@H]1COC[C@H]1NC(=O)C#CCN	1884863747	ABLBUOPWVARULB-HTQZYQBOSA-N	198.222	-1.522	30	10	AAEE	
CC#CC(=O)N1CC([C@@H](O)CO)C1	1887172477	ZPZXRQHBDIGWIO-QMMMGPOBSA-N	183.207	-1.179	30	10	AAEE	
C#CCN(CCO)C(=O)C#C[C@H](C)N	1889836209	QYXAFOIRBSQVIB-VIFPVBQESA-N	194.234	-1.209	30	10	AAEE	
CCC#CC(=O)NC[C@H](N)C(=O)O	1890830843	XKPDXTJUCIZODS-LURJTMIESA-N	184.195	-1.072	30	10	AAEE	
C=C1COC[C@H]1NC(=N)NN	1918866800	XPMGBSXQGTYDGH-RXMQYKEDSA-N	156.189	-1.071	30	10	AAEE	
C#CCNS(=O)(=O)C[C@H](C)N	1932509735	MVJVKADDAUXSPN-LURJTMIESA-N	176.241	-1.114	30	10	AAEE	
CN=C(NC)NC[C@@H]1COC[C@@H]1O	1933386309	BYWWSJOAGNKHCD-RQJHMYQMSA-N	187.243	-1.212	30	10	AAEE	
CN1C[C@@H](NCC#CCO)CC1=O	1934392863	XXPJQRHLGYPVDA-QMMMGPOBSA-N	182.223	-1.198	30	10	AAEE	
C#CC(=O)N(C)C1(C(=O)O)COC1	1954102816	FTWZNASPKDROGK-UHFFFAOYSA-N	183.163	-1.068	30	10	AAEE	
OCC#CCN[C@@H]1CO[C@@H]2COC[C@@H]12	1955214085	MKDYYFQODKHBOA-IVZWLZJFSA-N	197.234	-1.015	30	10	AAEE	
NC(=O)[C@@H]1OCC[C@@H]1NCC#CCO	1957184056	ZNUUOQFILPNUKZ-JGVFFNPUSA-N	198.222	-1.786	30	10	AAEE	
C#CC(CO)(CO)NC(=O)OC	2242279912	GAIDOGDHWUEGHY-UHFFFAOYSA-N	173.168	-1.301	30	10	AAEE	
O=C1C[C@H](N=C2NC(=O)C(=O)N2)CO1	2242581272	RVUJFJBHGGUFQF-VKHMYHEASA-N	197.150	-2.096	30	10	AAEE	
O=C[C@H](O)C[C@@H](O)[C@H](O)CO	4543973	KDSPLKNONIUZSZ-HSUXUTPPSA-N	164.157	-2.350	30	10	AAEE	
N#CC(N)=O	78239684	YDVJBLJCSLVMSY-UHFFFAOYSA-N	70.051	-1.005	30	10	AAEE	in-vitro
C#CCNC[C@H](NC(C)=O)C(=O)O	81124756	YDGDZIIBTJLCMQ-ZETCQYMHSA-N	184.195	-1.202	30	10	AAEE	
CCOC(=O)[C@H](N)C(=O)NCCC#N	160049198	QGYKZSFAGPSXRT-ZCFIWIBFSA-N	199.210	-1.093	30	10	AAEE	
C=C1C[C@](O)(C(=O)O)C[C@H](O)[C@@H]1O	215103378	YMIIWHAOLONOFW-SHYZEUOFSA-N	188.179	-1.126	30	10	AAEE	
N/N=C(\N)NCCc1ncno1	231818895	LHGRODWQIDALJP-UHFFFAOYSA-N	170.176	-1.610	30	10	AAEE	
CO[C@H](CCO)[C@H](O)C=O	238401401	URAGXLZKPQIIKA-PHDIDXHHSA-N	148.158	-1.056	30	10	AAEE	
N#C[C@@H]1NCCO[C@H]1CO	260481860	KNCHCHSGZKNCDK-WDSKDSINSA-N	142.158	-1.141	30	10	AAEE	
C[C@@H]1O[C@H](C#N)[C@H](O)[C@@H](O)[C@H]1O	306405703	VLCWHNOTPLPSIX-REQIZBSHSA-N	173.168	-1.620	30	10	AAEE	
O=C[C@H]1O[C@@H]2CC(=O)O[C@@H]2[C@H]1O	307575716	KWQLYNMQCGRMMC-SOWDYBQPSA-N	172.136	-1.371	30	10	AAEE	
C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=NO	307983039	QECAMBVYISPTOG-DPYQTVNSSA-N	179.172	-2.090	30	10	AAEE	
O=C[C@H](O)/C=C\[C@@H](O)C=O	383987694	CYNHPQSIVONKNB-CNUHJEEOSA-N	144.126	-1.338	30	10	AAEE	
C/N=C(/NN)N[C@H]1CCCN(C)C1=O	606273699	DSFCYEBPBNUUHL-LURJTMIESA-N	199.258	-1.354	30	10	AAEE	
CN1C#C[C-]([C@H](O)CN2CCC2)N1	642840864	ODZBFTKRYPBTRQ-SECBINFHSA-N	180.231	-1.004	30	10	AAEE	
C/N=C(/NN)N(C)Cc1ncnn1C	707534897	QNXUHJDPBZGCSE-UHFFFAOYSA-N	197.246	-1.304	30	10	AAEE	
C[C@H](NC(=O)C#CCN)C(N)=O	717449339	PUAHWBVKZDTWJY-YFKPBYRVSA-N	169.184	-2.062	30	10	AAEE	
NCC#CC(=O)NCC(=O)NC1CC1	717498809	XSTKVHUARCTLNN-UHFFFAOYSA-N	195.222	-1.657	30	10	AAEE	
OCC#CCNC[C@@H](O)CO	717543199	GCSITRJHVCMEEU-SSDOTTSWSA-N	159.185	-2.075	30	10	AAEE	
C[C-]1N=C(C(=O)N[C@@H](C)CN)C#CN1	885688092	GLERWOZMFBKSEM-LURJTMIESA-N	193.230	-1.036	30	10	AAEE	
CN1C#CN[C-]1C(=O)[C@@H]1COCCO1	885799769	WCCMXVOKOPMULJ-ZETCQYMHSA-N	195.198	-1.086	30	10	AAEE	
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C[C@H](C(=O)NO)S(C)(=O)=O	156917703	MALVTBQQGQVNCM-GSVOUGTGSA-N	167.186	-1.075	30	10	AAEE	
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NCCNC(C=NO)=NO	396683795	OTSQTRJDKMVAPG-UHFFFAOYSA-N	146.150	-1.218	30	10	AAEE	
C[C@@H](NC(=O)[C@@H](C)N)[C]1C#CNN1	642845741	ATEJSLYPFHGSKN-PHDIDXHHSA-N	181.219	-1.561	30	10	AAEE	
C#CCC(=O)N1C[C@H](O)C[C@H]1CO	698154810	CEMCOSFNGCVFEN-JGVFFNPUSA-N	183.207	-1.036	30	10	AAEE	
CN1C(=O)C[C@@H](NCC#CCO)C1=O	717447730	SABPAWKHWPRHAO-SSDOTTSWSA-N	196.206	-1.671	30	10	AAEE	
O[C@@H]1CC[C@@H]1N1C#CNN1	885228400	MLMOKYGLWWWZCD-NTSWFWBYSA-N	139.158	-1.247	30	10	AAEE	
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C[C-]1C#CNN=C1N[C@H]1CNC[C@H]1O	885687730	OHVSUGWSDHZRDW-JGVFFNPUSA-N	193.230	-1.619	30	10	AAEE	
Cn1nnc(C#CC2(O)COC2)n1	1881915455	ZOYPGJUBNMSMRE-UHFFFAOYSA-N	180.167	-1.677	30	10	AAEE	
C=C(CO)CCN=c1nn[nH]n1C	1883548649	WJVOXSGOXQMJRA-UHFFFAOYSA-N	183.215	-1.018	30	10	AAEE	
C#CCNC(=O)CNC[C@H]1CC(=O)N1	1887686702	DJCRVJOHWXVYRV-SSDOTTSWSA-N	195.222	-1.786	30	10	AAEE	
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C#CCNCC(=O)NCC=CC(=O)O	1911686400	ZMUOBIAYKABTGZ-UHFFFAOYSA-N	196.206	-1.034	30	10	AAEE	
C[C@@](O)(C=O)C(=O)C1CNC1	1929123582	CWKZHWMJOOIDQL-SSDOTTSWSA-N	157.169	-1.275	30	10	AAEE	
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COCC[C@H](N)C(=O)NCC#N	52810002	DPMHEWKAYAIJPM-LURJTMIESA-N	171.200	-1.010	30	10	AAEE	
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C#C[C@]1(Oc2nnnn2C)CCNC1	1884425593	FLYVPPMNRWLUQV-QMMMGPOBSA-N	193.210	-1.046	30	10	AAEE	
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C#CCONC(=O)[C@@H]1CNCCO1	306381048	KLAIQJJBFIOCHJ-ZETCQYMHSA-N	184.195	-1.344	30	10	AAEE	
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OCC#CCOCCNC1COC1	1934399102	KPJNDWJHCWQQCT-UHFFFAOYSA-N	185.223	-1.013	30	10	AAEE	
NC[C@@H](S)Cc1nn[nH]n1	1951623201	BDJURZXJIKAFBS-VKHMYHEASA-N	159.218	-1.001	30	10	AAEE	
O=CCN1CC[C@H](N2CC(O)C2)C1	1954403239	BJFAMZOSJAYXRU-QMMMGPOBSA-N	184.239	-1.064	30	10	AAEE	
C#CCC(=O)N1C[C@@H]2C[C@H]1[C@H](O)[C@H]2O	1955548472	ISNARVAUCCMCNV-YIKMNZTOSA-N	195.218	-1.038	30	10	AAEE	
COC[C@H](ON)C(=O)N1CC(C#N)C1	1956215034	QMVGBEFXUDXRQL-ZETCQYMHSA-N	199.210	-1.126	30	10	AAEE	
C=C1C[C@H]1CN(CC(N)=O)CC(N)=O	1956291520	UADWHAWVNXFTJT-ZETCQYMHSA-N	197.238	-1.165	30	10	AAEE	
C#CCOCC(=O)Nn1cnnc1	1963665437	VJANMRKWQALMGJ-UHFFFAOYSA-N	180.167	-1.002	30	10	AAEE	
C#CC1(NC2=NC(=O)C(=O)N2)CC1	2241904504	KGLNEBWLCKFKPS-UHFFFAOYSA-N	177.163	-1.246	30	10	AAEE	
C#CC(CO)(CO)NC(=O)[C@H](N)C=C	2242272388	FCOCGMJLGZUKMO-SSDOTTSWSA-N	198.222	-2.028	30	10	AAEE	
O=C(O)CN(CCO)CC(=O)NO	5113584	VAXPNCPKNFMKCI-UHFFFAOYSA-N	192.171	-2.129	30	10	AAEE	
OC[C@@H]1O[C@@H]1C#CC#C[C@H]1O[C@@H]1CO	5131853	BQWDCZPSFPXRCB-KYXWUPHJSA-N	194.186	-1.487	30	10	AAEE	endogenous,in-man
C#CC(=O)N[C@H](CCC(N)=O)C(=O)O	19438616	VXWBGESOBVQACF-RXMQYKEDSA-N	198.178	-1.546	30	10	AAEE	
C[C@@H]1CN(/C(N)=N/N)CCO1	82955150	CFHNANGEYWFXIG-RXMQYKEDSA-N	158.205	-1.105	30	10	AAEE	
CN/C(=N/N)NCCC[S@@](C)=O	164776338	DIAUXYPNKNAPAK-LBPRGKRZSA-N	192.288	-1.206	30	10	AAEE	
C[C@H](C=O)[C@H](O)[C@H](O)CO	199323122	LTRSLEDXGXYXEU-PBXRRBTRSA-N	148.158	-1.465	30	10	AAEE	
N#C/C(=N\OCC(N)=O)C(N)=O	206863397	BFHKHYLMIZXJNX-YCRREMRBSA-N	170.128	-2.147	30	10	AAEE	
CC(C)(O)[C@H](O)[C@H](O)[C@H](O)C=O	221654774	DWSIBDNNPAJTCT-HSUXUTPPSA-N	178.184	-1.961	30	10	AAEE	
C#CCNCC(=O)N[C@H]1CNC(=O)C1	229092255	NDXLORGHSVSISJ-SSDOTTSWSA-N	195.222	-1.786	30	10	AAEE	
N#C[C@@H]1[C@@H](N)C[C@@H](O)[C@@H]1O	238649958	BGKUEJSUUJRRRR-JGWLITMVSA-N	142.158	-1.421	30	10	AAEE	
N#C[C@@H]1CN(c2nonc2N)CCN1	259637000	IIKVSDIUVMMLEP-RXMQYKEDSA-N	194.198	-1.046	30	10	AAEE	
CN1CC/C(=N\OCC(N)=O)C1=O	306193943	TWZLHTNHGCMVRW-WEVVVXLNSA-N	185.183	-1.294	30	10	AAEE	
OC[C@@H]1O[C@H](C/C=N/O)[C@@H](O)[C@H]1O	306577185	UQRFPWVOPQPTJL-VEWQVMQKSA-N	191.183	-1.682	30	10	AAEE	
N/C(=N\O)NCc1c[nH]c(=O)[nH]1	306834208	QUZZZNCFFATNAV-UHFFFAOYSA-N	171.160	-1.504	30	10	AAEE	
O=CC[C@@H]1O[C@H](C=O)C[C@H](O)[C@H]1O	307102648	CMMSVWLQEDLYMX-DKXJUACHSA-N	188.179	-1.346	30	10	AAEE	
O[C@@H]1[C@H](S)[C@H]2OC[C@@H](O2)[C@H]1O	307138421	ZQIDZSKWXBEGPU-PQMKYFCFSA-N	178.209	-1.238	30	10	AAEE	
CO/N=C1/[C@H](O)CO[C@@H](OC)[C@H]1O	307730318	GXMQZVLJDFCZSB-GLGFALCNSA-N	191.183	-1.287	30	10	AAEE	
O=C(CO)[C@H](O)[C@@H](O)[C@@H](S)CO	308007870	NNOCHRZKVZCHQT-ZLUOBGJFSA-N	196.224	-2.440	30	10	AAEE	
C#CCN(CC(=O)O)C(=O)[C@H]1CCN1	384751709	OHGPRDPKJOSZPG-SSDOTTSWSA-N	196.206	-1.105	30	10	AAEE	
COCC#CCS(N)(=O)=O	575456004	NGGZRYLKZSEJGV-UHFFFAOYSA-N	163.198	-1.075	30	10	AAEE	
C#CC(=O)N[C@H]1CNC[C@H]1O	575539274	XTOPLQVPHZHWCN-NTSWFWBYSA-N	154.169	-1.932	30	10	AAEE	
C#CC(=O)N(C)c1nnnn1C	606248082	NSUOVSUKTPPTCD-UHFFFAOYSA-N	165.156	-1.194	30	10	AAEE	
C[C@H](N)CNC(=O)[C-]1C#CON1	642853756	VTFKPXNHZBHJTQ-YFKPBYRVSA-N	168.176	-1.523	30	10	AAEE	
C#CC(=O)N[C@@]1(CO)CCCNC1	711648977	VBSAJJMMIQXJJG-VIFPVBQESA-N	182.223	-1.150	30	10	AAEE	
C#C[C@@H](CO)NC[C@@H]1CCC(=O)N1	718183999	JCLZZMVWUDXTTO-YUMQZZPRSA-N	182.223	-1.151	30	10	AAEE	
C[n+]1[nH]cnc1[C@@H](O)C1=[S+]C=NC1	725541492	NSBOOSHAXDGFNH-LURJTMIESA-O	198.251	-1.436	30	10	AAEE	
C[C@]1(NC[C]2C#CNN2)CCNC1	885199566	PVQBTZOFVGUHBC-VIFPVBQESA-N	179.247	-1.071	30	10	AAEE	
O=c1[cH-][cH-]c(=O)n1C1=C=NNC#C1	885348920	YJMZCVYJGKUTCS-UHFFFAOYSA-N	173.131	-1.364	30	10	AAEE	
C#CCNC(=O)C1=C=C(N)N(C)N1	885359489	FOYXQCBGYXXQIM-UHFFFAOYSA-N	178.195	-1.531	30	10	AAEE	
CNC(=O)CN1C#C[C-](C(C)=O)N1	885390146	QFRORNLRISYPKE-UHFFFAOYSA-N	180.187	-1.366	30	10	AAEE	
CN1NN=C=C1C(=O)C1=C=[N+](C)NN1	885590621	IJSQCVGYUBLZJN-UHFFFAOYSA-N	193.190	-2.307	30	10	AAEE	
OCC1=S=C(C2=C=NNC#C2)NN1	885671930	QHWBRGSCJIZDJU-UHFFFAOYSA-N	194.219	-1.845	30	10	AAEE	
CN1CC[C@@H](N2C#CN[C-]2CN)C1=O	885688021	YTQUZMAQFCRPDB-SSDOTTSWSA-N	193.230	-1.511	30	10	AAEE	
C#C[C@H](C)CNC[C@@H](N)C(N)=O	1881249609	QENOUGPRCUPNNL-NKWVEPMBSA-N	169.228	-1.342	30	10	AAEE	
C#C[C@@H](N)COc1ncnc(=N)[nH]1	1882623110	YDHSPFIPWYPUTH-RXMQYKEDSA-N	179.183	-1.377	30	10	AAEE	
C[C@H](O)[C@H]1C[C@H]1N=C1NC(=O)C(=O)N1	1885823621	BMHGIYUSDUORQG-VPENINKCSA-N	197.194	-1.642	30	10	AAEE	
CCC#CC(=O)NC[C@@H](N)CO	1890830137	RTFRCWIJYNPRDO-SSDOTTSWSA-N	170.212	-1.164	30	10	AAEE	
C#C[C@H](C)NC(=O)C(N)(CO)CO	1892587418	MFCGLPILKDQUTQ-LURJTMIESA-N	186.211	-2.194	30	10	AAEE	
N#CCNC(=O)CN1CC(CCN)C1	1897111260	IUOLHQKUNYFQHV-UHFFFAOYSA-N	196.254	-1.093	30	10	AAEE	
CC#CC(=O)N1C[C@H](O)[C@H](O)[C@@H]1CO	1899710630	MDMUBZHKSGZBNK-ACLDMZEESA-N	199.206	-2.065	30	10	AAEE	
N#CC[C@H](O)CN1C[C@@H](N)C[C@H](O)C1	1903899867	PYOLCKCSPLQMMN-CIUDSAMLSA-N	199.254	-1.345	30	10	AAEE	
C#CC(=O)N[C@@H]1COC[C@@H]1CO	1928744595	TUNRMQSYFCLSEY-NKWVEPMBSA-N	169.180	-1.257	30	10	AAEE	
C#C[C@@]1(O)CCN(C[C@H](O)CCN)C1	1928984800	SSLZCIHHPLLOEO-NXEZZACHSA-N	198.266	-1.234	30	10	AAEE	
Cn1[nH]cnc1=NCC#CC(=O)O	1930291879	RKGPTIRCCTZEFD-UHFFFAOYSA-N	180.167	-1.263	30	10	AAEE	
C#CCCNC(=O)[C@H](N)CO	1931763097	IHBHNWYPKKXZHB-ZCFIWIBFSA-N	156.185	-1.555	30	10	AAEE	
CN(CC#CCO)[C@H]1COC[C@H]1O	1934388583	DAYMSAKVIWLJJF-DTWKUNHWSA-N	185.223	-1.326	30	10	AAEE	
C#CC#CCN1CC(=O)N[C@H](C)C1=O	1957163195	UQLOERPTFHNTOD-MRVPVSSYSA-N	190.202	-1.030	30	10	AAEE	
C#CC(CO)(CO)NC1=NC[C@H](C)N1	2242273525	SLTJDHUBYLPTGR-ZETCQYMHSA-N	197.238	-1.720	30	10	AAEE	
O=C1[C@H]2C[C@H](CN2)N1O	27868480	OOZYGTATWYQPIZ-QWWZWVQMSA-N	128.131	-1.052	30	10	AAEE	
NC1=N[C@H](C=O)[C@@H](C(=O)O)N1	39063135	JIJQOOYBYDZQKI-GBXIJSLDSA-N	157.129	-2.075	30	10	AAEE	
OC[C@H](S)[C@@H](O)[C@H](O)[C@H](O)CO	78214006	MODFFAPSNMWPPZ-JGWLITMVSA-N	198.240	-2.648	30	10	AAEE	
O=C[C@H](O)[C@H]1OC(=O)[C@H](O)[C@@H]1O	100019249	UYUXSRADSPPKRZ-QMKXCQHVSA-N	176.124	-2.807	30	10	AAEE	
C#CCNCC(=O)NC1(CO)CC1	126509484	OSTOYOYDNYIWSJ-UHFFFAOYSA-N	182.223	-1.150	30	10	AAEE	
C[C@H]1CN(/C(N)=N/N)CC[C@@H]1O	126982076	GPDWNTCSAFRKQG-WDSKDSINSA-N	172.232	-1.123	30	10	AAEE	
NC(=O)[C@@H]1CC(=O)N(O)C1=O	166233285	NYZNFKXVEZWJFK-REOHCLBHSA-N	158.113	-1.764	30	10	AAEE	
COC[C@H](O)[C@@H](O)C[C@@H](C=O)OC	238378731	UPTQDHAOFNVZLB-FXQIFTODSA-N	192.211	-1.041	30	10	AAEE	
CN1C(=O)[C@@H]2CN[C@@H](C#N)[C@@H]2C1=O	259942172	BWFRWZXLPDMYET-NGJCXOISSA-N	179.179	-1.287	30	10	AAEE	
N#C[C@@H]1[C@H](CO)O[C@@H](O)[C@@H]1O	306394613	FVQOFKFMTILVJN-JGWLITMVSA-N	159.141	-1.803	30	10	AAEE	
O=C1C(O)=C(O)[C@@H](O)[C@H](O)[C@H]1O	307115556	DDFANAUSHGXALM-XZIMBLGRSA-N	176.124	-2.021	30	10	AAEE	
CN[C@]1(C(=O)NO)CCOC1	307256942	PPKOBHRCUCSNJD-ZCFIWIBFSA-N	160.173	-1.130	30	10	AAEE	
N#C[C@H]1O[C@@H](O)[C@H](N)[C@@H](O)[C@H]1O	307330194	NACBCYDOPYBSOA-VFUOTHLCSA-N	174.156	-2.724	30	10	AAEE	
C#CCONC(=O)Cn1ccnn1	379403409	PGZOSYWLQXMSCF-UHFFFAOYSA-N	180.167	-1.041	30	10	AAEE	
C#C[C@@H](O)[C@@H]1CNCCO1	575504701	LLAXWBJLMUNZPL-RQJHMYQMSA-N	141.170	-1.031	30	10	AAEE	
C#C[C@@]1(O)CCN(C(=O)[C@H](C)N)C1	575568232	PHVUBJMCAHZLPE-IONNQARKSA-N	182.223	-1.070	30	10	AAEE	
O=C1NC(=O)[C@@](F)([N+](=O)[O-])[C@@H](O)N1	687728186	HDHVNCWYAGPYEC-HDEYOGFKSA-N	193.090	-1.913	30	10	AAEE	
NCC#CC(=O)NC[C@H](O)C(N)=O	717472333	ORICNNWUIQTLER-YFKPBYRVSA-N	185.183	-3.089	30	10	AAEE	
C#CCNC(=O)[C@H](C)N[C@@H](C#C)CO	718173989	VYJZLYAZRCICTM-IUCAKERBSA-N	194.234	-1.292	30	10	AAEE	
C[C@H](O)C(=O)N(C)C[C]1C#CNN1	885202201	SOUKBKBZXAJGCG-LURJTMIESA-N	182.203	-1.574	30	10	AAEE	
CNC1CC(NC(=O)[C]2C#CNN2)C1	885210848	LQMFKHFEVSYAFX-UHFFFAOYSA-N	193.230	-1.546	30	10	AAEE	
CC1(O)CN(C(=O)[C-]2C#CON2)C1	885405390	XQIYLLDZDHSFKU-UHFFFAOYSA-N	181.171	-1.393	30	10	AAEE	
CN1C#C/C(=C2/NC#C[C-](CO)N2)N1	885558576	SBGJDLDOAFTKLV-CMDGGOBGSA-N	189.198	-1.756	30	10	AAEE	
O=C([C-]1C#CON1)N1C[C@H](O)[C@@H](O)C1	885890190	NKZDSHFVFLGELC-BQBZGAKWSA-N	197.170	-2.422	30	10	AAEE	
O=C(NO)[C@@H]1CCS(=O)(=O)N1	1641132900	DTJMIGHESOYLQG-VKHMYHEASA-N	180.185	-1.817	30	10	AAEE	
NCC#CC(=O)N1C[C@H]2[C@H](O)C[C@H]2C1	1878211802	IVAIIRZJEJRPQK-DJLDLDEBSA-N	194.234	-1.212	30	10	AAEE	
C=C[C@@H](NC(=O)CO)C(=O)O	1880290985	PRFVNCJYONEYJK-SCSAIBSYSA-N	159.141	-1.266	30	10	AAEE	
C#CC1(OC(=O)[C@@H](O)CN)COC1	1881914105	BFSUPKSSDLZNPH-LURJTMIESA-N	185.179	-1.749	30	10	AAEE	
C#C[C@@H]1CCN1C(=O)[C@@H](O)CCN	1882598931	KLIXHCWDLWZTBX-SFYZADRCSA-N	182.223	-1.070	30	10	AAEE	
N#CC1(F)CN(C[C@H](N)C(N)=O)C1	1888376374	GFDUGYLEONSMIR-YFKPBYRVSA-N	186.190	-1.654	30	10	AAEE	
CC#CCNC(=O)[C@H](N)CCC(N)=O	1905563634	OXCWSJHYSLIQFH-SSDOTTSWSA-N	197.238	-1.281	30	10	AAEE	
CON1CCN(C(=O)C#CCN)CC1	1915585191	ZEPVRNXGWFFDIM-UHFFFAOYSA-N	197.238	-1.346	30	10	AAEE	
CC#CCN(C)C(=O)[C@H](N)CC(N)=O	1917024580	FXMTVICEICZVJF-SSDOTTSWSA-N	197.238	-1.329	30	10	AAEE	
CN=C(NC[C@@H](O)CO)NC1CC1	1923974290	YJTOKBAJHBYENY-SSDOTTSWSA-N	187.243	-1.333	30	10	AAEE	
C#CCN[C@@H](C)CS(N)(=O)=O	1932517981	BXAARWQUSCQXEG-LURJTMIESA-N	176.241	-1.114	30	10	AAEE	
C[C@H](C#N)N1CC(O)(CN)C1	1933904900	URQRYZYTKQXZPT-ZCFIWIBFSA-N	155.201	-1.096	30	10	AAEE	
COC1(C(N)=O)CN(C[C@@H]2CO2)C1	1954821919	HBTRFVXEKKVIJY-ZCFIWIBFSA-N	186.211	-1.429	30	10	AAEE	
N#Cc1ncn(CCOCC(N)=O)n1	2210095058	FHRHOCMARWZMBD-UHFFFAOYSA-N	195.182	-1.348	30	10	AAEE	
OC[C@H]1O[C@@H](/C=N\O)[C@@H](O)[C@H]1O	6360501	LOWIEQVCSWOMAE-HTGJBILCSA-N	177.156	-2.072	30	10	AAEE	
N/C(CNC/C(N)=N/O)=N\O	32193827	PQWXTMGSBZMYOC-UHFFFAOYSA-N	161.165	-1.931	30	10	AAEE	
CNC(=O)[C@@H]1CCCN1/C(N)=N/O	52834710	DNLXNHKMFICNCH-YFKPBYRVSA-N	186.215	-1.099	30	10	AAEE	
CNCCN(C)CC(=O)NCC#N	69802146	UZYCPDADCDSTMQ-UHFFFAOYSA-N	184.243	-1.223	30	10	AAEE	
COC(=O)[C@@H](N)Cn1ncc(C#N)n1	108304493	MFYGQJSTAICGNN-LURJTMIESA-N	195.182	-1.350	30	10	AAEE	
CO[C@@H]1OC[C@H](O)[C@@H](O)[C@@]1(O)C=O	238343517	GOELYFBNNOYDCV-WNJXEPBRSA-N	192.167	-2.359	30	10	AAEE	
Cn1nc2n(c1=O)C[C@@H](C=O)C2	238530824	JWIVZKOUBBIDKY-YFKPBYRVSA-N	167.168	-1.047	30	10	AAEE	
N#C[C@H]1C(=O)Cc2nnnn2C1=O	238652820	LKWCYEFVSXMVKY-VKHMYHEASA-N	177.123	-1.422	30	10	AAEE	
C[C@H](C#N)NC(=O)C(=O)C(=O)O	306754651	KHLNFFSFMQDBFX-GSVOUGTGSA-N	170.124	-1.332	30	10	AAEE	
N/C(=N\O)NCCc1cc(=O)[nH][nH]1	307000263	HMVHDEWAJYZWGA-UHFFFAOYSA-N	185.187	-1.461	30	10	AAEE	
NC(=O)[C@@]1(O)CCN(CC=O)C1	307150162	SNZUQWXFAJTYJC-SSDOTTSWSA-N	172.184	-1.893	30	10	AAEE	
CO[C@H]1O[C@@H](C=O)[C@H](O)[C@@H](O)[C@@H]1O	307395436	HQELTDCENJWLGH-ZYNSJIGGSA-N	192.167	-2.361	30	10	AAEE	
C[C@H](NC(=O)CC(N)=O)C(=O)NO	308256027	KQJSTJFVCJNEMS-VKHMYHEASA-N	189.171	-2.128	30	10	AAEE	
C=C[C@H](O)C(=O)O[C@H]1CCNC1=O	388251235	WSFDNGKLUQZFEZ-WDSKDSINSA-N	185.179	-1.035	30	10	AAEE	
O=C(O)C#C[C@@]1(O)C=C[C@H]([N+](=O)[O-])O1	687728172	YSPZZDWHNPBYLK-IYSWYEEDSA-N	199.118	-1.048	30	10	AAEE	
N#CCCNS(=O)(=O)C1CNC1	722234687	SHUJNBNSVWZFQL-UHFFFAOYSA-N	189.240	-1.209	30	10	AAEE	
C[C@H]1C[C@H](NC[C]2C#CNN2)CN1	885199489	KCVJLXHDYAOCKD-CBAPKCEASA-N	179.247	-1.073	30	10	AAEE	
O=C(NC[C]1NC#CN1)[C@H]1CCOC1	885213352	UVODUCGKYPCIQY-ZETCQYMHSA-N	194.214	-1.260	30	10	AAEE	
CN1NN=C=C1NN=C1COC1	885287981	CSTBDZNTJMKXAY-UHFFFAOYSA-N	167.172	-1.162	30	10	AAEE	
C#CCN(C)C(=O)CN1C#[N+]NN1	885367373	SDAODQVKBQCKBY-UHFFFAOYSA-N	180.191	-1.392	30	10	AAEE	
CNC(=O)C[N+]1=C=C(C(=O)O)NN1	885449181	NOMLZOPTBBJSDC-UHFFFAOYSA-O	185.163	-2.594	30	10	AAEE	
C#CC(=O)NC1(CCO)COC1	1143915499	BUEYDLXILCKBFP-UHFFFAOYSA-N	169.180	-1.113	30	10	AAEE	
C=CCONC(=O)[C@H](O)CN	1880166374	IBDJXRLWXQVWDM-RXMQYKEDSA-N	160.173	-1.460	30	10	AAEE	
C#C[C@@H](N)COc1nnnn1C	1880673450	CMXLKNWJYGNPBH-RXMQYKEDSA-N	167.172	-1.451	30	10	AAEE	
CN=C(NN)N[C@@H]1COC[C@@H]1OC	1881953644	BMACMVLNOJBYQR-RITPCOANSA-N	188.231	-1.561	30	10	AAEE	
CC1(C)[C@H](O)[C@@H](O)CN1CC#CCO	1885617285	VPWZPNWLMUZTNC-DTWKUNHWSA-N	199.250	-1.202	30	10	AAEE	
C#CC1(O)CN(C[C@@H](N)C(N)=O)C1	1917135465	CGBSCOIWKVJDJY-ZCFIWIBFSA-N	183.211	-2.521	30	10	AAEE	
N#CCC(=O)N1CNC(=O)C1	1923830934	MFWYZXCNEQEGSI-UHFFFAOYSA-N	153.141	-1.184	30	10	AAEE	
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C#CCCC(=O)N=c1nnn(C)[nH]1	1954141089	ADIOZOGDKVKEAO-UHFFFAOYSA-N	179.183	-1.016	30	10	AAEE	
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