smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=Cc1cc(O)c([O-])cc1Cl	32210347	571971237	/nfs/dbraw/zinc/97/12/37/571971237.db2.gz	VVCAFCGTTRGXOS-UHFFFAOYSA-N	-1	0	172.567	1.564	40	10		ADCBRM
O=C([O-])CCCc1cccc(O)c1O	200823262	487016782	/nfs/dbraw/zinc/01/67/82/487016782.db2.gz	QQRBCHYOXNWMKN-UHFFFAOYSA-N	-1	0	196.202	1.505	40	10		ADCBRM
CC[C@@H](Oc1ccc(N)cc1)C(=O)[O-]	2048193	342969800	/nfs/dbraw/zinc/96/98/00/342969800.db2.gz	VPLBIBRMAXTXPM-SECBINFHSA-N	-1	0	195.218	1.511	40	10		ADCBRM
CN(C)c1ccc(/C=C\C(=O)[O-])cc1	5732662	343007070	/nfs/dbraw/zinc/00/70/70/343007070.db2.gz	CQNPVMCASGWEHM-YVMONPNESA-N	-1	0	191.230	1.850	40	10		ADCBRM
C[C@H](Oc1ccc(N)cc1)C(=O)[O-]	8702164	343020065	/nfs/dbraw/zinc/02/00/65/343020065.db2.gz	VJYRXSCKENWETD-LURJTMIESA-N	-1	0	181.191	1.121	40	10		ADCBRM
C=C(OCC)c1c(C)[n-]n(C)c1=O	16681935	167316243	/nfs/dbraw/zinc/31/62/43/167316243.db2.gz	FTASTZXJZZISHS-FPLPWBNLSA-N	-1	0	182.223	1.145	40	10		ADCBRM
CN(C)/N=N\c1ccccc1C(=O)[O-]	16163169	167820592	/nfs/dbraw/zinc/82/05/92/167820592.db2.gz	IUQFGMCLWBGIIA-KHPPLWFESA-N	-1	0	193.206	1.945	40	10		ADCBRM
CN(C)N=Nc1ccccc1C(=O)[O-]	245239972	167847585	/nfs/dbraw/zinc/84/75/85/167847585.db2.gz	IUQFGMCLWBGIIA-UHFFFAOYSA-N	-1	0	193.206	1.945	40	10		ADCBRM
COc1ccc(N(C)CC(=O)[O-])cc1	49811446	168254706	/nfs/dbraw/zinc/25/47/06/168254706.db2.gz	ZMYGFRULJPLXJF-UHFFFAOYSA-N	-1	0	195.218	1.216	40	10		ADCBRM
C[C@@H](NN)c1cc(F)cc(F)c1[O-]	104572346	168384016	/nfs/dbraw/zinc/38/40/16/168384016.db2.gz	DMZHDHPWIYQYCT-SCSAIBSYSA-N	-1	0	188.177	1.195	40	10		ADCBRM
C[C@@H](Oc1ccc(N)cc1)C(=O)[O-]	8702165	168402397	/nfs/dbraw/zinc/40/23/97/168402397.db2.gz	VJYRXSCKENWETD-ZCFIWIBFSA-N	-1	0	181.191	1.121	40	10		ADCBRM
[NH3+][C@@H](CC(=O)[O-])c1cccc(F)c1[O-]	44197115	169243884	/nfs/dbraw/zinc/24/38/84/169243884.db2.gz	OWRCNFJSCXKAHC-ZETCQYMHSA-N	-1	0	199.181	1.006	40	10		ADCBRM
[NH3+][C@H](CC(=O)[O-])c1cccc(F)c1[O-]	2586177	169264066	/nfs/dbraw/zinc/26/40/66/169264066.db2.gz	OWRCNFJSCXKAHC-SSDOTTSWSA-N	-1	0	199.181	1.006	40	10		ADCBRM
Nc1ccc2c(ccn2CC(=O)[O-])c1	40907170	169294873	/nfs/dbraw/zinc/29/48/73/169294873.db2.gz	UAKLWQUBWIDLME-UHFFFAOYSA-N	-1	0	190.202	1.308	40	10		ADCBRM
O=C([O-])/C=C\c1ccc(O)c(O)c1	4482687	169335348	/nfs/dbraw/zinc/33/53/48/169335348.db2.gz	QAIPRVGONGVQAS-RQOWECAXSA-N	-1	0	180.159	1.196	40	10	endogenous,in-man	ADCBRM
O=C([O-])CCc1cccc(O)c1O	901909	169339287	/nfs/dbraw/zinc/33/92/87/169339287.db2.gz	QZDSXQJWBGMRLU-UHFFFAOYSA-N	-1	0	182.175	1.115	40	10	in-vitro,metabolite	ADCBRM
O=C([O-])[C@@H]1Cc2cc3c(cc21)OCO3	3848150	169349900	/nfs/dbraw/zinc/34/99/00/169349900.db2.gz	PBDXEKVJUSPQKS-SSDOTTSWSA-N	-1	0	192.170	1.140	40	10		ADCBRM
O=C([O-])[C@H]1Cc2cc3c(cc21)OCO3	3848152	169354628	/nfs/dbraw/zinc/35/46/28/169354628.db2.gz	PBDXEKVJUSPQKS-ZETCQYMHSA-N	-1	0	192.170	1.140	40	10		ADCBRM
O=C([O-])c1cc(Cl)cc(O)c1O	39220141	169356246	/nfs/dbraw/zinc/35/62/46/169356246.db2.gz	VRYWIHPBUFYZGM-UHFFFAOYSA-N	-1	0	188.566	1.449	40	10		ADCBRM
O=C([O-])C(=S)Cc1ccccc1	97572	170991482	/nfs/dbraw/zinc/99/14/82/170991482.db2.gz	MKEFQJVTBFZDGF-UHFFFAOYSA-N	-1	0	180.228	1.684	40	10		ADCBRM
O=C([O-])C(=S)Cc1cccs1	1708390	171001678	/nfs/dbraw/zinc/00/16/78/171001678.db2.gz	WFXIZTRICNJBSV-UHFFFAOYSA-N	-1	0	186.257	1.745	40	10		ADCBRM
CCC(=O)C(=O)c1ccc(O)cc1[O-]	1563289	342947430	/nfs/dbraw/zinc/94/74/30/342947430.db2.gz	OSPHQQZWRLGQGS-UHFFFAOYSA-N	-1	0	194.186	1.260	40	10		ADCBRM
CC(=O)C(=O)c1ccc(O)c(C)c1[O-]	1561426	342947450	/nfs/dbraw/zinc/94/74/50/342947450.db2.gz	ILOJTZYEVCJYDY-UHFFFAOYSA-N	-1	0	194.186	1.178	40	10		ADCBRM
CC[C@H](Oc1ccc(N)cc1)C(=O)[O-]	1669741	342956040	/nfs/dbraw/zinc/95/60/40/342956040.db2.gz	VPLBIBRMAXTXPM-VIFPVBQESA-N	-1	0	195.218	1.511	40	10		ADCBRM
Cc1cnc(SCC(=O)[O-])s1	5537977	343004737	/nfs/dbraw/zinc/00/47/37/343004737.db2.gz	LKWHWMWCEMZUKZ-UHFFFAOYSA-N	-1	0	189.261	1.628	40	10		ADCBRM
CN(C)/N=N\c1cccc(C(=O)[O-])c1	17021129	343045631	/nfs/dbraw/zinc/04/56/31/343045631.db2.gz	BCPNATPABYLXNW-KHPPLWFESA-N	-1	0	193.206	1.945	40	10		ADCBRM
CCc1c(C(=O)[O-])cc(O)c(O)c1O	64219127	343407219	/nfs/dbraw/zinc/40/72/19/343407219.db2.gz	CBQRQDRSNAPJKD-UHFFFAOYSA-N	-1	0	198.174	1.064	40	10		ADCBRM
C[C@H](NN)c1cc(F)cc(F)c1[O-]	104572344	343733649	/nfs/dbraw/zinc/73/36/49/343733649.db2.gz	DMZHDHPWIYQYCT-BYPYZUCNSA-N	-1	0	188.177	1.195	40	10		ADCBRM
O=Cc1cc(O)c([O-])cc1F	2524854	351308209	/nfs/dbraw/zinc/30/82/09/351308209.db2.gz	FXDGVLXBUNQEQK-UHFFFAOYSA-N	-1	0	156.112	1.049	40	10		ADCBRM
O=Cc1cc(O)c([O-])c(F)c1	32192668	351427938	/nfs/dbraw/zinc/42/79/38/351427938.db2.gz	AFSUIFYFQDSKPC-UHFFFAOYSA-N	-1	0	156.112	1.049	40	10		ADCBRM
[N-]=[N+]=NC=C([O-])c1nccs1	199749427	351779878	/nfs/dbraw/zinc/77/98/78/351779878.db2.gz	DUZKBURZAMXXLP-UHFFFAOYSA-N	-1	0	168.181	1.636	40	10		ADCBRM
O=C([O-])CCCc1ccc(O)c(O)c1	72283201	527588472	/nfs/dbraw/zinc/58/84/72/527588472.db2.gz	YTMIBYIGJIUJRU-UHFFFAOYSA-N	-1	0	196.202	1.505	40	10		ADCBRM