smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])C1=NN(c2cccc([N+](=O)[O-])c2)C(=O)C1	ZINC000004416411	527560057	/nfs/dbraw/zinc/56/00/57/527560057.db2.gz	KAUQEIRKYADRME-UHFFFAOYSA-N	-1	0	249.182	0.772	40	10		BCCBRM
COCc1cc(=O)n2[n-]cc(C(=O)OC)c2n1	ZINC000004629798	342749789	/nfs/dbraw/zinc/74/97/89/342749789.db2.gz	FPRSYDKFFJDFAP-UHFFFAOYSA-N	-1	0	237.215	0.368	40	10		BCCBRM
[NH3+][C@H](Cc1ccc(O)c(O)c1)P(=O)([O-])[O-]	ZINC000006511354	346651384	/nfs/dbraw/zinc/65/13/84/346651384.db2.gz	IKXXVDZMRIWEMJ-QMMMGPOBSA-N	-1	0	233.160	0.103	40	10		BCCBRM
O=C([O-])c1cc(O)c(O)c2c1CCC2=O	ZINC000015021967	182556970	/nfs/dbraw/zinc/55/69/70/182556970.db2.gz	SVQPYDSJBWIOJK-UHFFFAOYSA-N	-1	0	208.169	0.925	40	10		BCCBRM
C[C@H]1SC(=S)N(CC(=O)[O-])C1=O	ZINC000005552634	385166544	/nfs/dbraw/zinc/16/65/44/385166544.db2.gz	ILDVUBFEOIZRRJ-GSVOUGTGSA-N	-1	0	205.260	0.320	40	10		BCCBRM
CCOC(=O)[C@](C)(N=Nc1nnn[n-]1)C(C)=O	ZINC000104167731	170282666	/nfs/dbraw/zinc/28/26/66/170282666.db2.gz	KFBAKZZREFWIPD-WLDSJTMESA-N	-1	0	240.223	0.194	40	10		BCCBRM
CCOC(=O)c1sc(=S)n(C)c1[O-]	ZINC000005493313	170282839	/nfs/dbraw/zinc/28/28/39/170282839.db2.gz	JXNHRDXQVUHTHP-BYPYZUCNSA-N	-1	0	219.287	0.408	40	10		BCCBRM
CN1C(=O)[N-]C(=O)/C(=C\N2CCCCC2)C1=O	ZINC000408529047	383941755	/nfs/dbraw/zinc/94/17/55/383941755.db2.gz	GUSFSWMBTMMODY-BQYQJAHWSA-N	-1	0	237.259	0.064	40	10		BCCBRM
[NH3+][C@H](C(=O)[O-])c1cc([N+](=O)[O-])ccc1[O-]	ZINC000072196192	384454758	/nfs/dbraw/zinc/45/47/58/384454758.db2.gz	YRLZJCIXJOQMHJ-ZETCQYMHSA-N	-1	0	212.161	0.385	40	10		BCCBRM
CS1(=O)=CC(OCC2CC2)=C(C(=O)[O-])C=N1	ZINC000218807557	387108036	/nfs/dbraw/zinc/10/80/36/387108036.db2.gz	GBTPTZNOFCXOJD-INIZCTEOSA-N	-1	0	243.284	0.468	40	10		BCCBRM
Cc1cccc(C=C2C(=O)[N-]C(=O)NC2=O)c1	ZINC000001621519	342706401	/nfs/dbraw/zinc/70/64/01/342706401.db2.gz	JZXHTWPQBJLZIU-UHFFFAOYSA-N	-1	0	230.223	0.744	40	10		BCCBRM
O=S(=O)([O-])c1cc(O)c2ccccc2c1O	ZINC000100011307	386812171	/nfs/dbraw/zinc/81/21/71/386812171.db2.gz	HMKKIXPHBNUDHG-VIFPVBQESA-N	-1	0	240.236	0.712	40	10		BCCBRM
CC1(C)C(=O)NN(c2cccc(C(=O)[O-])c2)C1=O	ZINC000013362489	388731379	/nfs/dbraw/zinc/73/13/79/388731379.db2.gz	BLTFEFIVIDOUPB-UHFFFAOYSA-N	-1	0	248.238	0.789	40	10		BCCBRM
COc1cc([C@@H]([NH3+])C(=O)[O-])c([O-])c([N+](=O)[O-])c1	ZINC000199809434	175014666	/nfs/dbraw/zinc/01/46/66/175014666.db2.gz	OTUANRBAUNWADZ-SSDOTTSWSA-N	-1	0	242.187	0.393	40	10		BCCBRM
[NH3+][C@@H](CC(=O)[O-])c1cc([N+](=O)[O-])ccc1[O-]	ZINC000044196813	363185279	/nfs/dbraw/zinc/18/52/79/363185279.db2.gz	IJKSMKKCCLPWNS-ZETCQYMHSA-N	-1	0	226.188	0.775	40	10		BCCBRM
O=S(=O)([O-])Nc1ccc(O)c(O)c1	ZINC000083331368	384759160	/nfs/dbraw/zinc/75/91/60/384759160.db2.gz	OBOQCKWXQWORRU-UHFFFAOYSA-N	-1	0	205.191	0.313	40	10		BCCBRM
Nc1ccc(NC(=O)NCCC(=O)[O-])cc1	ZINC000217313542	134246580	/nfs/dbraw/zinc/24/65/80/134246580.db2.gz	LGHYHEUGQMUWEN-UHFFFAOYSA-N	-1	0	223.232	0.865	40	10		BCCBRM
Nc1ccc(Cc2nc(O)cc(=O)[nH]2)cc1	ZINC000082535876	384237930	/nfs/dbraw/zinc/23/79/30/384237930.db2.gz	UYWUJFYKXONDKI-UHFFFAOYSA-N	-1	0	217.228	0.649	40	10		BCCBRM
C[P@@](=O)([O-])c1nccn1-c1ccc(N)cc1	ZINC000095617961	384382182	/nfs/dbraw/zinc/38/21/82/384382182.db2.gz	MRDVNXYAQZMXMK-UHFFFAOYSA-N	-1	0	237.199	0.980	40	10		BCCBRM
O=C([O-])CNC(=O)/C=C/c1ccc(O)c(O)c1	ZINC000001575233	342703665	/nfs/dbraw/zinc/70/36/65/342703665.db2.gz	ADSZIGUFCCRNIO-DUXPYHPUSA-N	-1	0	237.211	0.312	40	10		BCCBRM
O=C([O-])CNC(=O)/C=C\c1ccc(O)c(O)c1	ZINC000017127077	342921206	/nfs/dbraw/zinc/92/12/06/342921206.db2.gz	ADSZIGUFCCRNIO-RQOWECAXSA-N	-1	0	237.211	0.312	40	10		BCCBRM
COc1cccc(C[NH+]2CC(C(=O)[O-])C2)c1O	ZINC000086810833	345938236	/nfs/dbraw/zinc/93/82/36/345938236.db2.gz	ISOWPTGZHNIBRD-UHFFFAOYSA-N	-1	0	237.255	0.917	40	10		BCCBRM
[NH3+][C@@H](Cc1ccc(O)c(O)c1)P(=O)([O-])[O-]	ZINC000001643259	346461342	/nfs/dbraw/zinc/46/13/42/346461342.db2.gz	IKXXVDZMRIWEMJ-MRVPVSSYSA-N	-1	0	233.160	0.103	40	10		BCCBRM
NC(=O)c1c(=O)[nH]c([O-])cc1C(F)(F)F	ZINC000604221798	371962098	/nfs/dbraw/zinc/96/20/98/371962098.db2.gz	KDSMEIPKCBRYMJ-UHFFFAOYSA-N	-1	0	222.122	0.611	40	10		BCCBRM
O=c1[nH]cnc2nc(N=NSCCO)[n-]c21	ZINC000001678768	183011808	/nfs/dbraw/zinc/01/18/08/183011808.db2.gz	RLGCLJCDVRKKQA-OUKQBFOZSA-N	-1	0	240.248	0.370	40	10		BCCBRM
CCCOC1=C(C(=O)[O-])C=NS(C)(=O)=C1	ZINC000218803937	169301471	/nfs/dbraw/zinc/30/14/71/169301471.db2.gz	ARAXAONXAKINBK-OAHLLOKOSA-N	-1	0	231.273	0.468	40	10		BCCBRM
CCc1cc(=O)n2ncc(C(=O)[O-])c2[nH]1	ZINC000110756240	171770031	/nfs/dbraw/zinc/77/00/31/171770031.db2.gz	RMPIDGGWHSWRAV-UHFFFAOYSA-N	-1	0	207.189	0.696	40	10		BCCBRM
Cc1cc(/C=C2\NC(=O)[N-]C2=O)c(C)n1C	ZINC000013799737	346965306	/nfs/dbraw/zinc/96/53/06/346965306.db2.gz	DYOXCSCRKLLVMT-UITAMQMPSA-N	-1	0	219.244	0.822	40	10		BCCBRM
O=C([O-])c1cnn2c1[nH]c1c(c2=O)CCC1	ZINC000105374446	182593019	/nfs/dbraw/zinc/59/30/19/182593019.db2.gz	PJVFMAONENGQAQ-UHFFFAOYSA-N	-1	0	219.200	0.622	40	10		BCCBRM
COc1ccc(/N=N/S(=O)(=O)[O-])cn1	ZINC000018007407	175050191	/nfs/dbraw/zinc/05/01/91/175050191.db2.gz	ZYRSUIXMNZGBQF-CMDGGOBGSA-N	-1	0	217.206	0.977	40	10		BCCBRM
[NH3+][C@H](CC(=O)[O-])c1cc([N+](=O)[O-])ccc1[O-]	ZINC000044196810	363184378	/nfs/dbraw/zinc/18/43/78/363184378.db2.gz	IJKSMKKCCLPWNS-SSDOTTSWSA-N	-1	0	226.188	0.775	40	10		BCCBRM
CCCOC1=C(C(=O)[O-])C=NS(C)(=O)=C1	ZINC000218803849	169301538	/nfs/dbraw/zinc/30/15/38/169301538.db2.gz	ARAXAONXAKINBK-HNNXBMFYSA-N	-1	0	231.273	0.468	40	10		BCCBRM
O=S(=O)([O-])c1cc(O)c2ccccc2c1O	ZINC000071257450	384763089	/nfs/dbraw/zinc/76/30/89/384763089.db2.gz	HMKKIXPHBNUDHG-SECBINFHSA-N	-1	0	240.236	0.712	40	10		BCCBRM
O=C1[N-]C(=O)C(=CCc2ccccc2)C(=O)N1	ZINC000001638342	342706470	/nfs/dbraw/zinc/70/64/70/342706470.db2.gz	OQEVKWNFYUSHKF-UHFFFAOYSA-N	-1	0	230.223	0.522	40	10		BCCBRM
Nc1ccc(Cc2ncc(C(=O)[O-])c(=O)[nH]2)cc1	ZINC000225008159	386163559	/nfs/dbraw/zinc/16/35/59/386163559.db2.gz	YYPAWPCBLFJFEL-UHFFFAOYSA-N	-1	0	245.238	0.641	40	10		BCCBRM
CS1(=O)=CC(OCC2CC2)=C(C(=O)[O-])C=N1	ZINC000218807490	387108155	/nfs/dbraw/zinc/10/81/55/387108155.db2.gz	GBTPTZNOFCXOJD-MRXNPFEDSA-N	-1	0	243.284	0.468	40	10		BCCBRM
CCOC1=C(C(=O)[O-])C=NS(C)(=O)=C1	ZINC000218803680	170319727	/nfs/dbraw/zinc/31/97/27/170319727.db2.gz	HKPBWFQZPVZQLQ-AWEZNQCLSA-N	-1	0	217.246	0.077	40	10		BCCBRM
CCOC1=C(C(=O)[O-])C=NS(C)(=O)=C1	ZINC000218803754	170320200	/nfs/dbraw/zinc/32/02/00/170320200.db2.gz	HKPBWFQZPVZQLQ-CQSZACIVSA-N	-1	0	217.246	0.077	40	10		BCCBRM
COc1cc([N+](=O)[O-])cc([C@@H]([NH3+])C(=O)[O-])c1[O-]	ZINC000199809393	175017504	/nfs/dbraw/zinc/01/75/04/175017504.db2.gz	DMDPMRTURZYZRA-SSDOTTSWSA-N	-1	0	242.187	0.393	40	10		BCCBRM
COc1cc([N+](=O)[O-])cc([C@H]([NH3+])C(=O)[O-])c1[O-]	ZINC000072196577	175017616	/nfs/dbraw/zinc/01/76/16/175017616.db2.gz	DMDPMRTURZYZRA-ZETCQYMHSA-N	-1	0	242.187	0.393	40	10		BCCBRM
CN1C(=O)[N-]C(=O)C(=CNc2ccccn2)C1=O	ZINC000408526344	136207551	/nfs/dbraw/zinc/20/75/51/136207551.db2.gz	BAZUFTFTGPWSQF-VOTSOKGWSA-N	-1	0	246.226	0.086	40	10		BCCBRM
COC(=O)c1nc[n-]c1N=NN(C)CCO	ZINC000104073809	384797153	/nfs/dbraw/zinc/79/71/53/384797153.db2.gz	NJOLHMNSGBBZOV-QXMHVHEDSA-N	-1	0	227.224	0.119	40	10		BCCBRM
C[C@@H]1SC(=S)N(CC(=O)[O-])C1=O	ZINC000005552637	385165331	/nfs/dbraw/zinc/16/53/31/385165331.db2.gz	ILDVUBFEOIZRRJ-VKHMYHEASA-N	-1	0	205.260	0.320	40	10		BCCBRM
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)[O-])C(=O)C2=O	ZINC000002558653	168003935	/nfs/dbraw/zinc/00/39/35/168003935.db2.gz	VQHWAOZYKVGMQX-LHLIQPBNSA-N	-1	0	246.284	0.449	40	10	in-vitro	BCCBRM
CCOC(=O)c1sc(=S)n(C)c1[O-]	ZINC000002022810	170260179	/nfs/dbraw/zinc/26/01/79/170260179.db2.gz	JXNHRDXQVUHTHP-SCSAIBSYSA-N	-1	0	219.287	0.408	40	10		BCCBRM
CCOC(=O)[C@@](C)(N=Nc1nnn[n-]1)C(C)=O	ZINC000104167734	170260441	/nfs/dbraw/zinc/26/04/41/170260441.db2.gz	KFBAKZZREFWIPD-ILETWAPCSA-N	-1	0	240.223	0.194	40	10		BCCBRM
CCOC(=O)[C@](C)(N=Nc1nnn[n-]1)C(C)=O	ZINC000104167726	170283199	/nfs/dbraw/zinc/28/31/99/170283199.db2.gz	KFBAKZZREFWIPD-BNAPCTMISA-N	-1	0	240.223	0.194	40	10		BCCBRM
O=c1[nH]cnc2nc(N=NSCCO)[n-]c21	ZINC000104368871	183088327	/nfs/dbraw/zinc/08/83/27/183088327.db2.gz	RLGCLJCDVRKKQA-SEYXRHQNSA-N	-1	0	240.248	0.783	40	10		BCCBRM
CCOC(=O)[C@@](C)(N=Nc1nnn[n-]1)C(C)=O	ZINC000104167738	170260560	/nfs/dbraw/zinc/26/05/60/170260560.db2.gz	KFBAKZZREFWIPD-IJTFOSHNSA-N	-1	0	240.223	0.194	40	10		BCCBRM
CCc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1	ZINC000005341610	342762242	/nfs/dbraw/zinc/76/22/42/342762242.db2.gz	SCFMHXCFISBWNT-UHFFFAOYSA-N	-1	0	244.250	0.998	40	10		BCCBRM
COc1cc([C@H]([NH3+])C(=O)[O-])c([O-])c([N+](=O)[O-])c1	ZINC000072196578	175016559	/nfs/dbraw/zinc/01/65/59/175016559.db2.gz	OTUANRBAUNWADZ-ZETCQYMHSA-N	-1	0	242.187	0.393	40	10		BCCBRM
[NH3+][C@@H](C(=O)[O-])c1cc([N+](=O)[O-])ccc1[O-]	ZINC000199809479	388655003	/nfs/dbraw/zinc/65/50/03/388655003.db2.gz	YRLZJCIXJOQMHJ-SSDOTTSWSA-N	-1	0	212.161	0.385	40	10		BCCBRM
CN(CC(=O)[O-])/N=N/c1ccc(C(N)=O)cc1	ZINC000017139041	342921099	/nfs/dbraw/zinc/92/10/99/342921099.db2.gz	RNZYENLJEIVJEL-OUKQBFOZSA-N	-1	0	236.231	0.801	40	10		BCCBRM
CC(=O)NCc1cc([N+](=O)[O-])ccc1[O-]	ZINC000036622565	343321402	/nfs/dbraw/zinc/32/14/02/343321402.db2.gz	SKIMPHYSGGMGFO-UHFFFAOYSA-N	-1	0	210.189	0.937	40	10		BCCBRM
CCn1cccc1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000408931092	346348629	/nfs/dbraw/zinc/34/86/29/346348629.db2.gz	HBWNQUASETWAGZ-UHFFFAOYSA-N	-1	0	233.227	0.257	40	10		BCCBRM