smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)C[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@@H]2C(=O)N(C(C)C)C(=O)[C@@H]21	ZINC000169293782	206248932	/nfs/dbraw/zinc/24/89/32/206248932.db2.gz	AHUNSMBXSCWDLT-DICRZQGBSA-N	0	0	374.437	1.916	1	10		FDCFRN
COc1cc(N(C)Cc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC	ZINC000003814983	204111849	/nfs/dbraw/zinc/11/18/49/204111849.db2.gz	RKRQAWUHVNRFPB-UHFFFAOYSA-N	0	0	370.413	1.851	1	10		FDCFRN
CN(C)S(=O)(=O)N[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1	ZINC000014953529	560227819	/nfs/dbraw/zinc/22/78/19/560227819.db2.gz	JLVHTNZNKOSCNB-FRFSOERESA-N	0	0	362.499	1.287	1	10	in-vitro	FDCFRN
C[C@H]1NC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12	ZINC000015276090	204607034	/nfs/dbraw/zinc/60/70/34/204607034.db2.gz	UCSAUIRKRFKHFA-RLCCDNCMSA-N	0	0	360.369	1.602	2	10		FDCFRN
O=C1N=C2[C@H](C(=O)N=C3SC([N+](=O)[O-])=CN32)[C@@H](c2ccccc2O)N1	ZINC000095583618	209082331	/nfs/dbraw/zinc/08/23/31/209082331.db2.gz	ZCWQOQRWLOWSCY-NXEZZACHSA-N	0	0	359.323	1.192	1	10		FDCFRN
COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C\c1ccc(O)c(O)c1	ZINC000013341236	291038707	/nfs/dbraw/zinc/03/87/07/291038707.db2.gz	XHALVRQBZGZHFE-DANOYGIBSA-N	0	0	374.345	1.850	1	10	endogenous,in-man	FDCFRN
COC(=O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1	ZINC000033832765	291038884	/nfs/dbraw/zinc/03/88/84/291038884.db2.gz	XHALVRQBZGZHFE-PFWMLDTASA-N	0	0	374.345	1.850	1	10	biogenic,in-vitro	FDCFRN
O=C1c2ccccc2-c2c1c1ccc([N+](=O)[O-])cc1c(=O)n2C[C@@H](O)CO	ZINC000103240025	209249783	/nfs/dbraw/zinc/24/97/83/209249783.db2.gz	VKOFORAZWBGECJ-LLVKDONJSA-N	0	0	366.329	1.474	1	10		FDCFRN
COc1ccc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(O)c(O)c2)cc1OC	ZINC000014646917	291041312	/nfs/dbraw/zinc/04/13/12/291041312.db2.gz	ICLKSXRVILEJPK-XOBRGWDASA-N	0	0	374.389	1.804	1	10	biogenic,in-vitro	FDCFRN
O=C1C=CC(=NNc2ccn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)C=C1	ZINC000096934619	209163198	/nfs/dbraw/zinc/16/31/98/209163198.db2.gz	ZSTMAKKQKBZHOU-JWPNEDTCSA-N	0	0	368.296	1.250	1	10		FDCFRN
Cc1ccc(/N=N/c2c(N)n3nc(S(N)(=O)=O)sc3nc2=O)cc1	ZINC000096907268	209160438	/nfs/dbraw/zinc/16/04/38/209160438.db2.gz	CGAKDBUUQSXYAZ-WUKNDPDISA-N	0	0	365.400	1.104	1	10		FDCFRN
O=C1N=C2[C@@H](C(=O)N=C3SC([N+](=O)[O-])=CN32)[C@H](c2ccccc2O)N1	ZINC000095583621	209082007	/nfs/dbraw/zinc/08/20/07/209082007.db2.gz	ZCWQOQRWLOWSCY-UWVGGRQHSA-N	0	0	359.323	1.192	1	10		FDCFRN
O=C1N=C2[C@H](C(=O)N=C3SC([N+](=O)[O-])=CN32)[C@H](c2ccccc2O)N1	ZINC000095583619	209082392	/nfs/dbraw/zinc/08/23/92/209082392.db2.gz	ZCWQOQRWLOWSCY-ZJUUUORDSA-N	0	0	359.323	1.192	1	10		FDCFRN
COc1c2c(c3c(c1OC)C(=O)c1c(O)c(C)cc(O)c1C3=O)OCO2	ZINC000014437931	291040920	/nfs/dbraw/zinc/04/09/20/291040920.db2.gz	JKXHMVHBYLVNJU-UHFFFAOYSA-N	0	0	358.302	1.928	1	10	biogenic,in-vitro	FDCFRN
O=C1O[C@@H](c2ccc(O)c(O)c2)[C@@H]2C(=O)O[C@H](c3ccc(O)c(O)c3)[C@H]12	ZINC000014959344	211107252	/nfs/dbraw/zinc/10/72/52/211107252.db2.gz	OMWNNTOFRRBAKJ-FPCVCCKLSA-N	0	0	358.302	1.637	1	10		FDCFRN
O=C1O[C@@H](c2ccc(O)c(O)c2)[C@H]2C(=O)O[C@H](c3ccc(O)c(O)c3)[C@@H]12	ZINC000013434306	211034526	/nfs/dbraw/zinc/03/45/26/211034526.db2.gz	OMWNNTOFRRBAKJ-YHUYYLMFSA-N	0	0	358.302	1.637	1	10		FDCFRN
C[C@@H]1CN(c2snnc2C=C2C(=O)OC(C)(C)OC2=O)C[C@@H](C)O1	ZINC000001417129	210351486	/nfs/dbraw/zinc/35/14/86/210351486.db2.gz	UCFQNOLUGHIKMH-RKDXNWHRSA-N	0	0	353.400	1.371	3	10		FDCFRN
CC(C)(C)C(=O)N1Cc2cnnn2-c2ccc(N3CCOCC3)cc2C1	ZINC000095601618	534463384	/nfs/dbraw/zinc/46/33/84/534463384.db2.gz	KVRHVTMJJIHOHX-UHFFFAOYSA-N	0	0	355.442	1.992	3	10		FDCFRN
Cc1c(O)c(O)c2c(c1C=O)[C@@H]1O[C@H](O2)c2c(C)c(O)c(O)c(O)c2C1=O	ZINC000103236193	222327841	/nfs/dbraw/zinc/32/78/41/222327841.db2.gz	AHNFXMBOWJVAPB-FUHWJXTLSA-N	0	0	374.301	1.989	1	10		FDCFRN
C[C@@H]1CN(c2snnc2C=C2C(=O)OC(C)(C)OC2=O)C[C@H](C)O1	ZINC000013133092	220059994	/nfs/dbraw/zinc/05/99/94/220059994.db2.gz	UCFQNOLUGHIKMH-DTORHVGOSA-N	0	0	353.400	1.371	3	10		FDCFRN
O=C(CN1CCOCC1)Nc1csc2c1C(=O)c1ccccc1C2=O	ZINC000072106325	221405633	/nfs/dbraw/zinc/40/56/33/221405633.db2.gz	JAPUXWIRSKPHLX-UHFFFAOYSA-N	0	0	356.403	1.794	1	10		FDCFRN
CCN(CC)S(=O)(=O)c1ccc(N=Nc2c(N)[nH]c(=O)[nH]c2=O)cc1	ZINC000013118257	220058187	/nfs/dbraw/zinc/05/81/87/220058187.db2.gz	XHVJNXWORGNLJQ-HNENSFHCSA-N	0	0	366.403	1.091	1	10		FDCFRN
CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1[nH]cnc1N=NN(C)C	ZINC000017217862	220211107	/nfs/dbraw/zinc/21/11/07/220211107.db2.gz	FUXSWPMIRUNSFI-VIQONRLZSA-N	0	0	358.402	1.874	1	10		FDCFRN
CC[C@@]1(O)C(=O)Nc2c3n(c(=O)c(CO)c21)Cc1cc2ccccc2nc1-3	ZINC000066124389	221242422	/nfs/dbraw/zinc/24/24/22/221242422.db2.gz	YWNZJNPZBOQCOL-FQEVSTJZSA-N	0	0	363.373	1.467	1	10		FDCFRN
CN(C)S(=O)(=O)N[C@@H]1C[C@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1	ZINC000014953522	560227813	/nfs/dbraw/zinc/22/78/13/560227813.db2.gz	JLVHTNZNKOSCNB-UKPHBRMFSA-N	0	0	362.499	1.287	1	10	in-vitro	FDCFRN
CCOC(=O)C[C@H](NC(=O)c1ccc(/N=N/N(C)C)cc1)C(=O)OCC	ZINC000018100275	220223432	/nfs/dbraw/zinc/22/34/32/220223432.db2.gz	SLCZGQFZBZOEBG-YISVQYQQSA-N	0	0	364.402	1.862	1	10		FDCFRN
COC(=O)C(=O)Nc1ccc2c3c(n(C)c(=O)c2c1)-c1ccccc1C3=O	ZINC000095594588	205792954	/nfs/dbraw/zinc/79/29/54/205792954.db2.gz	QIOUDCFLNOPSKM-UHFFFAOYSA-N	0	0	362.341	1.861	1	10		FDCFRN
COc1ccc(N2CCN([C@@H](C)C(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)cc1	ZINC000012550780	536700052	/nfs/dbraw/zinc/70/00/52/536700052.db2.gz	LVGFEGPBCNDXHU-ULQDDVLXSA-N	0	0	361.486	1.842	1	10		FDCFRN
COc1cc(OC)c2c(c1)OC[C@H](OC(=O)c1cc(O)c(O)c(O)c1)C2	ZINC000013438101	581097665	/nfs/dbraw/zinc/09/76/65/581097665.db2.gz	QEWXEVYMYZMESU-LLVKDONJSA-N	0	0	362.334	1.981	1	10		FDCFRN
Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)c2c[nH]nc2C4=NCC3)cc1	ZINC000013687152	204546741	/nfs/dbraw/zinc/54/67/41/204546741.db2.gz	XSXJGEKFMAQXFO-UHFFFAOYSA-N	0	0	366.402	1.695	1	10		FDCFRN
CCOC(=O)[C@]1(CC)N[C@@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000169293175	206249456	/nfs/dbraw/zinc/24/94/56/206249456.db2.gz	LOQQSTKCOAGMGJ-IHSNIMORSA-N	0	0	373.453	1.340	1	10		FDCFRN
CNC(=O)OCC1=C(COC(=O)NC)[C@H](C)N(c2ccc(OC)cc2)C1	ZINC000005551446	204214884	/nfs/dbraw/zinc/21/48/84/204214884.db2.gz	XZRNPSMHVKZAHY-LBPRGKRZSA-N	0	0	363.414	1.912	1	10		FDCFRN
CS(=O)(=O)NCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	ZINC000084689827	205659300	/nfs/dbraw/zinc/65/93/00/205659300.db2.gz	FCJHDFDNVTWRPY-UHFFFAOYSA-N	0	0	368.414	1.762	1	10		FDCFRN
CCO[P@]1(=O)C(C(=O)OC)=NN(CC)C12C(=O)c1ccccc1C2=O	ZINC000040402814	205069559	/nfs/dbraw/zinc/06/95/59/205069559.db2.gz	QRUBLRYCBSLABW-RUZDIDTESA-N	0	0	364.294	1.899	1	10		FDCFRN
COc1cc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc(OC)c1OC	ZINC000039224566	205093278	/nfs/dbraw/zinc/09/32/78/205093278.db2.gz	JCLWKAAKITYZJF-UHFFFAOYSA-N	0	0	371.401	1.246	1	10		FDCFRN
CCOC(=O)c1cc(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c(O)c1	ZINC000013458798	291037439	/nfs/dbraw/zinc/03/74/39/291037439.db2.gz	RWQUSEBCPMUDRK-UHFFFAOYSA-N	0	0	350.279	1.611	1	10	biogenic,in-vitro	FDCFRN
NC(=O)CCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1ccccc1-2	ZINC000095585163	209082222	/nfs/dbraw/zinc/08/22/22/209082222.db2.gz	QZIUMAKRUFSWHG-UHFFFAOYSA-N	0	0	363.329	1.997	1	10		FDCFRN
COc1cc(OC)c2c(c1)OC[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)C2	ZINC000013438105	581097682	/nfs/dbraw/zinc/09/76/82/581097682.db2.gz	QEWXEVYMYZMESU-NSHDSACASA-N	0	0	362.334	1.981	1	10		FDCFRN
O=C1c2c(F)ccc(F)c2C(=O)c2c(NCCO)ccc(NCCO)c21	ZINC000045298487	208329896	/nfs/dbraw/zinc/32/98/96/208329896.db2.gz	PREOWIWJZNDSFH-UHFFFAOYSA-N	0	0	362.332	1.549	1	10		FDCFRN
C[C@H]1NC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12	ZINC000100119133	209208763	/nfs/dbraw/zinc/20/87/63/209208763.db2.gz	UCSAUIRKRFKHFA-LYRGGWFBSA-N	0	0	360.369	1.602	2	10		FDCFRN
[NH3+][C@H](Cc1c[nH]c2c1c(O)c1c(c2O)C(=O)c2ccccc2C1=O)C(=O)[O-]	ZINC000028649280	207971738	/nfs/dbraw/zinc/97/17/38/207971738.db2.gz	OCEPXRRCFHTTPW-SNVBAGLBSA-N	0	0	366.329	1.309	1	10		FDCFRN
CCO[P@@]1(=O)C(C(=O)OC)=NN(CC)C12C(=O)c1ccccc1C2=O	ZINC000040402817	208250530	/nfs/dbraw/zinc/25/05/30/208250530.db2.gz	QRUBLRYCBSLABW-VWLOTQADSA-N	0	0	364.294	1.899	1	10		FDCFRN
O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc2c(c1)OCO2	ZINC000040395395	208251172	/nfs/dbraw/zinc/25/11/72/208251172.db2.gz	ZXEYSXDRLYOVCP-UHFFFAOYSA-N	0	0	365.352	1.805	1	10		FDCFRN
CCN(CC)S(=O)(=O)c1ccc(N=Nc2c(N)[nH]c(=O)[nH]c2=O)cc1	ZINC000101475240	209226359	/nfs/dbraw/zinc/22/63/59/209226359.db2.gz	XHVJNXWORGNLJQ-VHEBQXMUSA-N	0	0	366.403	1.916	1	10		FDCFRN
CC(C)O[C@H]1N([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC(=O)[C@]1(C)Cl	ZINC000027433683	207931757	/nfs/dbraw/zinc/93/17/57/207931757.db2.gz	PXQTVVJAOJEANQ-FUTKKQLCSA-N	0	0	361.786	1.913	1	10		FDCFRN
O=C1N=C2[C@@H](C(=O)N=C3SC([N+](=O)[O-])=CN32)[C@@H](c2ccccc2O)N1	ZINC000095583620	209081716	/nfs/dbraw/zinc/08/17/16/209081716.db2.gz	ZCWQOQRWLOWSCY-VHSXEESVSA-N	0	0	359.323	1.192	1	10		FDCFRN
C[C@H]1CN(c2snnc2C=C2C(=O)OC(C)(C)OC2=O)C[C@H](C)O1	ZINC000001417130	210351684	/nfs/dbraw/zinc/35/16/84/210351684.db2.gz	UCFQNOLUGHIKMH-IUCAKERBSA-N	0	0	353.400	1.371	3	10		FDCFRN
O=C1NC(=S)NC(=O)C1=CNNC(=S)Nc1ccc(Cl)cc1	ZINC000096930161	222142935	/nfs/dbraw/zinc/14/29/35/222142935.db2.gz	BRQCAVCIYXIBFK-UHFFFAOYSA-N	0	0	355.832	1.386	1	10		FDCFRN
CCOC(=O)[C@@]1(CC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000019500732	220264119	/nfs/dbraw/zinc/26/41/19/220264119.db2.gz	LOQQSTKCOAGMGJ-ROYATCLZSA-N	0	0	373.453	1.340	1	10		FDCFRN
O=C1O[C@@H](c2ccc(O)c(O)c2)[C@H]2C(=O)O[C@@H](c3ccc(O)c(O)c3)[C@@H]12	ZINC000013434307	211034520	/nfs/dbraw/zinc/03/45/20/211034520.db2.gz	OMWNNTOFRRBAKJ-VGWMRTNUSA-N	0	0	358.302	1.637	1	10		FDCFRN
O=C(NCc1ccc(N2CCS(=O)CC2)cc1)c1ccc([N+](=O)[O-])o1	ZINC000028530725	132918626	/nfs/dbraw/zinc/91/86/26/132918626.db2.gz	VCJUZLIWZIGBMY-UHFFFAOYSA-N	0	0	363.395	1.687	1	10		FDCFRN
O=C1O[C@@H](c2ccc(O)c(O)c2)[C@H]2C(=O)O[C@H](c3ccc(O)c(O)c3)[C@H]12	ZINC000013434309	211034404	/nfs/dbraw/zinc/03/44/04/211034404.db2.gz	OMWNNTOFRRBAKJ-GEEKYZPCSA-N	0	0	358.302	1.637	1	10		FDCFRN
CC(C)C[C@@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@H]2C(=O)N(C(C)C)C(=O)[C@@H]21	ZINC000013147082	220059658	/nfs/dbraw/zinc/05/96/58/220059658.db2.gz	AHUNSMBXSCWDLT-QCBUCWTNSA-N	0	0	374.437	1.916	1	10		FDCFRN
CCOC(=O)c1ccc(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1O	ZINC000033831116	291037454	/nfs/dbraw/zinc/03/74/54/291037454.db2.gz	NWBKRKSLGGHRGD-UHFFFAOYSA-N	0	0	350.279	1.611	1	10	biogenic,in-vitro	FDCFRN
CO[C@@H]1C=C[C@]23c4cc5c(cc4N(C[C@@H]2C1)CO[C@@H]3COC(C)=O)OCO5	ZINC000095909905	291040626	/nfs/dbraw/zinc/04/06/26/291040626.db2.gz	QEQPVHUWXQRMEE-TUGJPZLJSA-N	0	0	373.405	1.984	1	10	biogenic,in-vitro	FDCFRN
Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)c2n[nH]cc2C4=NCC3)cc1	ZINC000013687116	220086393	/nfs/dbraw/zinc/08/63/93/220086393.db2.gz	PIHYOWLGGJTWAG-UHFFFAOYSA-N	0	0	366.402	1.695	1	10		FDCFRN
CCOC(=O)[C@]1(C)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21	ZINC000019526775	220268673	/nfs/dbraw/zinc/26/86/73/220268673.db2.gz	NOSSHDVZLGRGSS-KSVNGYGVSA-N	0	0	373.453	1.340	1	10		FDCFRN
CN(C)S(=O)(=O)N[C@@H]1C[C@H]2c3cccc4c3c(cn4C)C[C@@H]2N(C)C1	ZINC000000537983	219304884	/nfs/dbraw/zinc/30/48/84/219304884.db2.gz	JLVHTNZNKOSCNB-KMFMINBZSA-N	0	0	362.499	1.287	1	10	in-vitro	FDCFRN
CN(C)C(=O)[C@H]1CCC[N@H+](CCC(=O)c2ccc(O)c([O-])c2[N+](=O)[O-])C1	ZINC000013677669	220084561	/nfs/dbraw/zinc/08/45/61/220084561.db2.gz	FSIWJBLLJANEGQ-NSHDSACASA-N	0	0	365.386	1.379	1	10		FDCFRN
C[NH2+]Cc1c([O-])c2c(cc1OC)C(=O)c1cc(OC)c(O)c(CO)c1C2=O	ZINC000085486906	291038684	/nfs/dbraw/zinc/03/86/84/291038684.db2.gz	IGQFGWWDBSKFKA-UHFFFAOYSA-N	0	0	373.361	1.102	1	10	biogenic,in-vitro	FDCFRN
O=C1O[C@H](c2ccc(O)c(O)c2)[C@H]2C(=O)O[C@H](c3ccc(O)c(O)c3)[C@H]12	ZINC000014959340	220137238	/nfs/dbraw/zinc/13/72/38/220137238.db2.gz	OMWNNTOFRRBAKJ-QKPAOTATSA-N	0	0	358.302	1.637	1	10		FDCFRN
NC(=[NH2+])NCCC[C@H](Nc1c2ccccc2[n+]([O-])c2ccccc21)C(=O)[O-]	ZINC000017193670	220209923	/nfs/dbraw/zinc/20/99/23/220209923.db2.gz	WOEBTCAQBCEGHJ-AWEZNQCLSA-N	0	0	367.409	1.755	1	10		FDCFRN
CCOC(=O)[C@@]1(C)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21	ZINC000019526774	220268501	/nfs/dbraw/zinc/26/85/01/220268501.db2.gz	NOSSHDVZLGRGSS-QOIOWGMHSA-N	0	0	373.453	1.340	1	10		FDCFRN
CC[C@]1(O)Cc2c(O)c3c(cc2[C@@H](O)C1)C(=O)c1c(O)cccc1C3=O	ZINC000013398238	220066594	/nfs/dbraw/zinc/06/65/94/220066594.db2.gz	FOBDELRRPLBMOS-XOBRGWDASA-N	0	0	354.358	1.994	1	10		FDCFRN
COc1cc2c(c(OC)c1OC)C(=O)[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2	ZINC000040395737	220903381	/nfs/dbraw/zinc/90/33/81/220903381.db2.gz	AJDOXUZMGBDQQH-JKSUJKDBSA-N	0	0	362.334	1.801	1	10		FDCFRN