smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)(C)OC(=O)N[C@H]1CCCN(C(=N)/N=C(\O)OCc2ccccc2)C1=O	96336936	ZVZOOVDQNPEXQK-AWEZNQCLSA-N	390.440	2.568	30	30	GFEC	
O=C(CS(=O)(=O)c1ccc(Cl)cc1)NOC(=O)c1ccc(Cl)cc1	4344841	HGJHQHBQBZCORY-UHFFFAOYSA-N	388.228	2.655	30	30	GFEC	
Cc1ccc(S(=O)(=O)/N=C(\O)N2CCCN(C(=O)OC(C)(C)C)CC2)cc1	1035316	HOGMBFRZDWOAMN-UHFFFAOYSA-N	397.497	2.541	30	30	GFEC	
COc1ccc(S(=O)(=O)NCCNc2nc3c(C)cccc3cc2C#N)cc1	4881267	GJXBEAANQYQUBT-UHFFFAOYSA-N	396.472	2.814	30	30	GFEC	
CC(=O)C(=CN=c1nc(C)c(Br)c(C)[nH]1)C(=O)Nc1ccccc1	2265272058	OJMLLTQHDHILLA-UHFFFAOYSA-N	389.253	2.801	30	30	GFEC	
CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)OCC)CC2)nc1C(F)(F)F	19924740	SVCVINPOCJITSZ-UHFFFAOYSA-N	399.369	2.928	30	30	GFEC	
O=C1NC(=NCCCn2ccnc2)SC1=Cc1ccccc1-n1cccn1	2265279192	FPDRTYMQHRBNMO-UHFFFAOYSA-N	378.461	2.719	30	30	GFEC	
C/C(Cc1nnn(-c2cc(C)on2)n1)=N\OC(=O)Nc1ccc(Cl)cc1	4323281	CBHMDBQUKKBQCD-AWQFTUOYSA-N	375.776	2.779	30	30	GFEC	
N/C(CS(=O)(=O)c1ccc(F)cc1)=N\OC(=O)Nc1ccc(Cl)cc1	4363240	KNSZMWUWCIOIQM-UHFFFAOYSA-N	385.804	2.774	30	30	GFEC	
C/C(=N\OCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1	38802368	KWDPSAPVOQDPLI-HAVVHWLPSA-N	395.459	2.500	30	30	GFEC	
COC(=O)[C@@H]1[C@H]2C[C@H]3C[C@@H](C2)[C@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1C3	247828681	KIBWZHVQDVTFAP-ZRBHEUCUSA-N	395.433	2.524	30	30	GFEC	
CCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	100050848	ORUDEUCNYHCHPB-OUUBHVDSSA-N	376.534	2.504	30	30	GFEC	
C[C@]12C[C@H](O)[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CS	150338501	LGJUQDQLLBXOJW-VWUMJDOOSA-N	378.534	2.719	30	30	GFEC	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)C(=O)O	6031566	PUWHHWCHAVXSIG-NCLPIGKXSA-N	390.451	2.729	30	30	GFEC	in-man
O=C1NC(=N[C@@H](Cc2ccccc2)C(=O)O)SC1=Cc1ccc2c(c1)OCO2	2265270093	QRUOWJRBFSZLFF-AWEZNQCLSA-N	396.424	2.671	30	30	GFEC	
CCOC(=O)c1cc(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2o1	1033456	HQAZNNQQISZJEU-UHFFFAOYSA-N	392.367	2.859	30	30	GFEC	
N/C(=N\OC(=O)CCn1cccc(C(F)(F)F)c1=O)c1ccc(Cl)cc1	13657229	MFAVYDSBCURQJM-UHFFFAOYSA-N	387.745	2.774	30	30	GFEC	
COC(=O)[C@H]1[C@H]2C[C@H]3C[C@@H](C2)[C@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1C3	247828680	KIBWZHVQDVTFAP-VCLTXYEDSA-N	395.433	2.524	30	30	GFEC	
COC(=O)c1cnn(-c2ccccc2)c1/C=N/NC(=S)Nc1ccccc1	13657212	BNHOWVNWMKVGHF-DEDYPNTBSA-N	379.445	2.979	30	30	GFEC	
N/C(=N\OS(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@H]1CSCCS1	4324063	JUZNYKUVVBXULG-SNVBAGLBSA-N	386.442	2.532	30	30	GFEC	
CC(C)(C)OC(=O)N[C@@H]1CCCN(C(=N)/N=C(\O)OCc2ccccc2)C1=O	96336934	ZVZOOVDQNPEXQK-CQSZACIVSA-N	390.440	2.568	30	30	GFEC	
CS(=O)(=O)NC(=O)CSc1ccncc1-c1ccc(C#N)c2ccccc12	1776034316	RMDQPEXXHGFQPY-UHFFFAOYSA-N	397.481	2.941	30	30	GFEC	
COCc1cc(=O)nc(/N=C(\N)Nc2cc(C(F)(F)F)ccc2Cl)[nH]1	18163111	YNECHJRCOBJWJY-UHFFFAOYSA-N	375.738	2.647	30	30	GFEC	
C=C1C(=O)[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)CO)[C@H]2[C@H](OC(C)=O)C[C@@]1(O)C3	257518122	PYPRWTSCIQSVKE-VIHOIMEUSA-N	376.493	2.783	30	30	GFEC	biogenic
CC(C)(C=O)NC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4NC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C	96030325	GWKLHNVFRBYLTN-VLIKLYJMSA-N	386.536	2.994	30	30	GFEC	in-vitro
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)/N=C(\N)N1CCOCC1	15923448	PPJOPWAYKDPUGE-UHFFFAOYSA-N	383.235	2.744	30	30	GFEC	
O=C1NC(=N[C@H](Cc2ccccc2)C(=O)O)SC1=Cc1ccc2c(c1)OCO2	2265270094	QRUOWJRBFSZLFF-CQSZACIVSA-N	396.424	2.671	30	30	GFEC	
O=C(CS(=O)(=O)c1ccc(Cl)cc1)NOC(=O)c1ccccc1Cl	3126577	XLCUJPMYFNIBCH-UHFFFAOYSA-N	388.228	2.655	30	30	GFEC	
C[C@H]1C[C@H]2[C@@H]3C=C(F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)O	2265365074	YKXQYEQVNAGJLP-DUGLLLJZSA-N	396.430	2.716	30	30	GFEC	
N#Cc1nccnc1N1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1	1039955	IKRGGGDXJUOLFC-UHFFFAOYSA-N	392.341	2.601	30	30	GFEC	
C=CCNC(=S)Nc1sc2c(c1C(=O)OCC)CCN(C(=O)OCC)C2	13858351	UIIIHIXYOAMLOH-UHFFFAOYSA-N	397.522	2.912	30	30	GFEC	
CCOC(=O)C1=C(N)Oc2c(C)cc(Cl)cc2[C@@H]1[C@@H](C#N)C(=O)OCC	1030637	FQONHOJRXUWCFT-CHWSQXEVSA-N	378.812	2.561	30	30	GFEC	
CC[C@H](C)C[C@H](C)C(=O)O[C@]1(C)C(=O)C=C2C=C(/C=C/C(=O)O)OC=C2C1=O	5924840	OLWIMRNZAPOZHB-XFZGZAFTSA-N	388.416	2.878	30	30	GFEC	
Cc1nccc(-c2cccc(N/N=C(\C#N)S(=O)(=O)c3ccccn3)c2)n1	1037625	YSHHATNGYALNQB-HKOYGPOVSA-N	378.417	2.570	30	30	GFEC	
COC(=O)c1sccc1N/C=C1\C(=O)c2sccc2N(C)S1(=O)=O	2152500	OCZSEOAACWZLBB-JXMROGBWSA-N	384.460	2.512	30	30	GFEC	
C=C[C@]1(C)C[C@H](OC(=O)CO)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@@H]1O	253597072	ZRZNJUXESFHSIO-MBRGWYOSSA-N	378.509	2.885	30	30	GFEC	biogenic
CCOC(=O)C1=C(N)Oc2c(Cl)cc(Cl)cc2[C@@H]1[C@H](C#N)C(=O)OCC	1030633	NHXZAUHZRLIWSU-CMPLNLGQSA-N	399.230	2.906	30	30	GFEC	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1N1CCOCC1	1032259	IVXPEKATHAUKJA-HXUWFJFHSA-N	382.460	2.664	30	30	GFEC	
N/C(=N\OC(=O)CCn1c(=O)oc2ccccc21)c1ccc(C(F)(F)F)cc1	4394484	XAGZGCZALYYNJC-UHFFFAOYSA-N	393.321	2.867	30	30	GFEC	
CCCCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	81139338	ORUDEUCNYHCHPB-OBKDMQGPSA-N	376.534	2.504	30	30	GFEC	
Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3ncccc32)cc1	206055464	CPPVQCZWGLLKQI-UHFFFAOYSA-N	398.293	2.881	30	30	GFEC	
CC(C)(C)OC(=O)n1cc(B(O)OC(C)(C)C(C)(C)O)c2cc(C#N)ccc21	198737597	IBVILHDZTWQLTI-UHFFFAOYSA-N	386.257	2.550	30	30	GFEC	
N/C(=N\OC(=O)CCn1cccc(C(F)(F)F)c1=O)c1cccc(Cl)c1	4394723	IPOLCIMYDFKWDH-UHFFFAOYSA-N	387.745	2.774	30	30	GFEC	
CCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	100073424	ISGYDHIDXXZAOZ-YMQHIKHWSA-N	390.561	2.894	30	30	GFEC	
C=C[C@]1(C)C[C@H](OC(=O)CO)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@H]1O	253597073	ZRZNJUXESFHSIO-RISKJGQYSA-N	378.509	2.885	30	30	GFEC	biogenic
CCOC(=O)C1=C(N)Oc2c(Cl)cc(Cl)cc2[C@H]1[C@H](C#N)C(=O)OCC	1030632	NHXZAUHZRLIWSU-JQWIXIFHSA-N	399.230	2.906	30	30	GFEC	
Cc1cc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)no1	1355051	NZGPERARUCQQIT-UHFFFAOYSA-N	382.401	2.905	30	30	GFEC	
COC(=O)c1cc(C#N)c(Sc2ncc([N+](=O)[O-])s2)nc1C(OC)OC	2144441	VYUSJEJYCHOBFI-UHFFFAOYSA-N	396.406	2.547	30	30	GFEC	
COC(=O)c1sccc1N/N=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1	1038040	AJSFQVVAOAAQSG-LDADJPATSA-N	383.838	2.911	30	30	GFEC	
CON=Cc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1	263626899	BTDUZNAUJSTJOU-UHFFFAOYSA-N	386.383	2.677	30	30	GFEC	
COC(=O)c1ccc(Cl)cc1Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1	953034700	FKSWDLXGSYPANP-UHFFFAOYSA-N	376.649	2.671	30	30	GFEC	
C=C1C(=O)[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)CO)[C@@H]2[C@@H](OC(C)=O)C[C@@]1(O)C3	201125654	PYPRWTSCIQSVKE-IMBXCKPPSA-N	376.493	2.783	30	30	GFEC	biogenic
N#Cc1cc(I)c(C#N)c(I)c1	4342984	VVPPNNLXVNVENU-UHFFFAOYSA-N	379.926	2.639	30	30	GFEC	
CCCCCCC[C@H]1N(CCOCCC(=O)OC)C=CN1CCC(=O)OC	100297288	QRPOISBXIZMALK-GOSISDBHSA-N	384.517	2.905	30	30	GFEC	
CCO/C(O)=N/S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1	1038479	DZMHELUPYVKAFI-UHFFFAOYSA-N	383.373	2.807	30	30	GFEC	
Cc1cc(C)nc(N/C=C2\C(=O)c3c(sc(C)c3C)N(C)S2(=O)=O)n1	13466205	IGIKWXWPRCJNLG-KPKJPENVSA-N	378.479	2.688	30	30	GFEC	
Oc1ccccc1/C=N/N/C(S)=N\N=C(c1ccccn1)c1ccccn1	3647404	KJBWWVTTZNVMKW-LPYMAVHISA-N	376.445	2.844	30	30	GFEC	
CC[N+](C)(CC)CC(=O)Nc1cc(C)cc(NC(=O)C[N+](C)(CC)CC)c1	100073534	ZXISGGMJMCMFJH-UHFFFAOYSA-P	378.561	2.845	30	30	GFEC	
CC(C)=CCC(=O)[C@]1(O)C(O)=C(C(=O)CC(C)C)C(=O)[C@]1(O)CC=C(C)C	14441806	SAIULYGEZGWEDU-RTWAWAEBSA-N	378.465	2.740	30	30	GFEC	endogenous,in-man
CCOC(=O)c1nn(-c2ccccc2)c2nc(=O)c(C#N)c(-c3ccccc3)n12	1035566	GMIRLAFCCMOSQN-UHFFFAOYSA-N	385.383	2.596	30	30	GFEC	
C[C@@H]1C[C@H]2[C@@H]3C=C(F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)O	2265365076	YKXQYEQVNAGJLP-RPVVCBFYSA-N	396.430	2.716	30	30	GFEC	
COc1ccc(C(=O)O/C(=N\n2nnc(C)c2C)c2ccc(OC)cc2)cc1	32172034	JEJFUPJAUGGKQD-QOCHGBHMSA-N	380.404	2.979	30	30	GFEC	
CN(C)C=CC(=O)C1=NO[C@@H](CNc2ncc(C(F)(F)F)cc2Cl)C1	2265279006	TUBQJLXMNPTEPZ-SNVBAGLBSA-N	376.766	2.955	30	30	GFEC	
COC(=O)[C@H]1[C@H]2C[C@H]3C[C@@H](C2)[C@@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1C3	247828679	KIBWZHVQDVTFAP-PCHXJBMOSA-N	395.433	2.524	30	30	GFEC	
CC(=O)OCC(=O)C1=CC[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	2265385667	ABGUZAVIFZZDDZ-WXFKJYFLSA-N	384.472	2.934	30	30	GFEC	
[N-]=[N+]=Nc1ccc(CCC(=O)N2C(=O)CCC2=O)cc1I	31430323	JXKUDHXPDZKSAG-UHFFFAOYSA-N	398.160	2.841	30	30	GFEC	
CC(C)=CCC(=O)[C@@]1(O)C(O)=C(C(=O)CC(C)C)C(=O)[C@@]1(O)CC=C(C)C	14441812	SAIULYGEZGWEDU-LEWJYISDSA-N	378.465	2.740	30	30	GFEC	endogenous,in-man
CCOC(=O)C1=C(N)Oc2c(C)cc(Cl)cc2[C@@H]1[C@H](C#N)C(=O)OCC	1030640	FQONHOJRXUWCFT-QWHCGFSZSA-N	378.812	2.561	30	30	GFEC	
C=C1C(=O)[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)CO)[C@@H]2[C@H](OC(C)=O)C[C@@]1(O)C3	257518123	PYPRWTSCIQSVKE-XLJOKAOBSA-N	376.493	2.783	30	30	GFEC	biogenic
Cc1ccc(S(=O)(=O)NN=C(C(=O)N2CCCCC2)c2ccccc2)cc1	1082840168	URVHPGKXPLVVRC-UHFFFAOYSA-N	385.489	2.690	30	30	GFEC	
COC(=O)CCC/C=C\C[C@H]1[C@@H](OC(C)=O)C[C@@H](O[C@H]2CCCCO2)[C@@H]1C=O	22002528	IFRGKGVYYRVIFV-RTRSNPJGSA-N	396.480	2.955	30	30	GFEC	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1N1CCOCC1	1032267	IVXPEKATHAUKJA-FQEVSTJZSA-N	382.460	2.664	30	30	GFEC	
CC1=C([n+]2ccccc2)C(=O)NC(=O)/C1=N\Nc1cc(Cl)ccc1Cl	5116069	MPHMIBYJTUUISF-UHFFFAOYSA-O	376.223	2.636	30	30	GFEC	
CC1(C)OB(c2ccc(C(=O)N(CCC#N)Cc3cccnc3)cc2)OC1(C)C	196316135	YJYYCWQVNQVASK-UHFFFAOYSA-N	391.280	2.937	30	30	GFEC	
CN(C)/C=C(/C(=O)C#N)c1cc2ccccc2n1S(=O)(=O)c1ccccc1	2265362083	DJRCOOFYXHVKSQ-SAPNQHFASA-N	379.441	2.873	30	30	GFEC	
Cc1cc(N/C=C2\C(=O)c3c(sc(C)c3C)N(C)S2(=O)=O)nc(C)n1	13466206	ZWCGZKKYGIAJPE-KPKJPENVSA-N	378.479	2.688	30	30	GFEC	
O=C1/C(=C/c2ccc(S(=O)(=O)O)cc2)Sc2cc(S(=O)(=O)O)ccc21	44710168	HFNVTAIITUKJQM-AUWJEWJLSA-N	398.439	2.510	30	30	GFEC	
CCCCCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	100073420	ISGYDHIDXXZAOZ-ADAARDCZSA-N	390.561	2.894	30	30	GFEC	
CC(C)=CCC(=O)[C@@]1(O)C(O)=C(C(=O)CC(C)C)C(=O)[C@]1(O)CC=C(C)C	14441808	SAIULYGEZGWEDU-NHCUHLMSSA-N	378.465	2.740	30	30	GFEC	endogenous,in-man
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO	4212939	OGPWIDANBSLJPC-RFPWEZLHSA-N	394.458	2.729	30	30	GFEC	biogenic,world
CCCCCCCCCCCCCC(=O)NCCNCCNCCNCCN	111490033	XEBAOWPFXXTTNB-UHFFFAOYSA-N	399.668	2.531	30	30	GFEC	
CCOC(=O)CN(C(=O)COc1nc(C)cc(C)c1C#N)c1ccc(F)cc1	4335519	VDSHBUMMJCVQRC-UHFFFAOYSA-N	385.395	2.684	30	30	GFEC	
COc1c2c(c(OCc3ccccc3)c(Br)c1C(=O)NO)OCO2	2265351462	ASFXTZLBDRXEIA-UHFFFAOYSA-N	396.193	2.884	30	30	GFEC	
CON=Cc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1	254479475	XIWVYGPWWJJNFK-UHFFFAOYSA-N	382.420	2.846	30	30	GFEC	
CCOC(=O)C1=C(N)Oc2c(C)cc(Cl)cc2[C@H]1[C@H](C#N)C(=O)OCC	1030638	FQONHOJRXUWCFT-STQMWFEESA-N	378.812	2.561	30	30	GFEC	
CCC(=O)Nc1ccc(OC)c(N(CCOCCC#N)CCOCCC#N)c1	5138640	OSRSOGDOPCRKNP-UHFFFAOYSA-N	388.468	2.711	30	30	GFEC	
N/C(=N\OS(=O)(=O)c1ccc(C(F)(F)F)cc1)[C@@H]1CSCCS1	4324062	JUZNYKUVVBXULG-JTQLQIEISA-N	386.442	2.532	30	30	GFEC	
O=C1CN(c2cc(Cl)cc(Cl)c2)C(=O)CN1/N=C/c1ccc([N+](=O)[O-])o1	1046327	OCWBMVUXHZYAOF-NGYBGAFCSA-N	397.174	2.704	30	30	GFEC	
CCOC(=O)C1=C(N)Oc2c(C)cc(Cl)cc2[C@H]1[C@@H](C#N)C(=O)OCC	1030634	FQONHOJRXUWCFT-OLZOCXBDSA-N	378.812	2.561	30	30	GFEC	
C=C[C@]1(C)C[C@H](OC(=O)CO)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@H]1O	96904418	ZRZNJUXESFHSIO-JTHSUCHRSA-N	378.509	2.885	30	30	GFEC	biogenic
COC(=O)CCC/C=C\C[C@H]1[C@@H](OC(C)=O)C[C@@H](O[C@@H]2CCCCO2)[C@@H]1C=O	22002525	IFRGKGVYYRVIFV-FTGQPJKWSA-N	396.480	2.955	30	30	GFEC	
CN(C)C=CC(=O)C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1	2265279005	TUBQJLXMNPTEPZ-JTQLQIEISA-N	376.766	2.955	30	30	GFEC	
C=C1C(=O)[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)CO)[C@H]2[C@@H](OC(C)=O)C[C@@]1(O)C3	257518121	PYPRWTSCIQSVKE-PFSNISKQSA-N	376.493	2.783	30	30	GFEC	biogenic
CCOC(=O)C1=C(N)Oc2c(Cl)cc(Cl)cc2[C@H]1[C@@H](C#N)C(=O)OCC	1030629	NHXZAUHZRLIWSU-PWSUYJOCSA-N	399.230	2.906	30	30	GFEC	
C=CCn1c(SCc2cc(=O)[nH]c(C34CC5CC(CC(C5)C3)C4)n2)n[nH]c1=O	11330455	NMRBBAFBGLDQDR-UHFFFAOYSA-N	399.520	2.601	30	30	GFEC	
O=C1/C(=C/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)Sc2ccccc21	3661787	MCNCBVBQRKSUKQ-QPEQYQDCSA-N	398.439	2.510	30	30	GFEC	
CC(C)=CCC(=O)[C@]1(O)C(O)=C(C(=O)CC(C)C)C(=O)[C@@]1(O)CC=C(C)C	14441810	SAIULYGEZGWEDU-SFTDATJTSA-N	378.465	2.740	30	30	GFEC	endogenous,in-man
Cc1ccc(NN=C(C(=O)N2CCCC2)S(=O)(=O)c2ccccc2F)cc1	1080680517	ODPUPSGVOVGOAQ-UHFFFAOYSA-N	389.452	2.956	30	30	GFEC	
CCOC(=O)C1=C(N)Oc2c(Cl)cc(Cl)cc2[C@@H]1[C@@H](C#N)C(=O)OCC	1030630	NHXZAUHZRLIWSU-ZYHUDNBSSA-N	399.230	2.906	30	30	GFEC	
C[C@H]1C[C@H]2[C@@H]3C=C(F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)O	2265365075	YKXQYEQVNAGJLP-PWJJZYKYSA-N	396.430	2.716	30	30	GFEC	
COC(=O)[C@@H]1[C@H]2C[C@H]3C[C@@H](C2)[C@@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1C3	247828678	KIBWZHVQDVTFAP-LBGAXORKSA-N	395.433	2.524	30	30	GFEC	
CCCCCCC[C@@H]1N(CCOCCC(=O)OC)C=CN1CCC(=O)OC	100297291	QRPOISBXIZMALK-SFHVURJKSA-N	384.517	2.905	30	30	GFEC