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-])[C@@H]1CS[C@H](c2ccc(O)c(O)c2)[NH2+]1	ZINC000039339872	343124024	/nfs/dbraw/zinc/12/40/24/343124024.db2.gz	CTVHNNNGQJUNEI-IMTBSYHQSA-N	0	2	241.268	0.886	10	10		BCCELN
CCOC(=O)c1ccc2c(c1)NS(=O)(=O)N2	ZINC000002524383	541501089	/nfs/dbraw/zinc/50/10/89/541501089.db2.gz	LDLTWIKHHHTZOV-UHFFFAOYSA-N	0	2	242.256	0.946	10	10		BCCELN
COC(=O)c1ccc2c(c1)NS(=O)(=O)N2	ZINC000002524384	541501418	/nfs/dbraw/zinc/50/14/18/541501418.db2.gz	CIXNUFPIYNMQJJ-UHFFFAOYSA-N	0	2	228.229	0.555	10	10		BCCELN
O=[N+]([O-])c1ccc(O)c([C@@H](CO)NO)c1	ZINC000308759985	342867671	/nfs/dbraw/zinc/86/76/71/342867671.db2.gz	IBRHZMGCVJRUOC-SSDOTTSWSA-N	0	2	214.177	0.313	10	10		BCCELN
O=C(NCc1cn[nH]c1)c1cc(O)[nH]c(=O)c1	ZINC000103086379	182269583	/nfs/dbraw/zinc/26/95/83/182269583.db2.gz	FYRWMKANJWSVFZ-UHFFFAOYSA-N	0	2	234.215	0.146	10	10		BCCELN
COC(=O)c1ccc([N+](=O)[O-])c(O)c1O	ZINC000034520732	385285183	/nfs/dbraw/zinc/28/51/83/385285183.db2.gz	RIWPIWXMYJKCNW-UHFFFAOYSA-N	0	2	213.145	0.793	10	10		BCCELN
O=[N+]([O-])c1ccc(O)c([C@H](CO)NO)c1	ZINC000308953407	342878310	/nfs/dbraw/zinc/87/83/10/342878310.db2.gz	IBRHZMGCVJRUOC-ZETCQYMHSA-N	0	2	214.177	0.313	10	10		BCCELN
C[C@@H]([N+](=O)[O-])C1(O)C(=O)c2ccccc2C1=O	ZINC000001458711	176012017	/nfs/dbraw/zinc/01/20/17/176012017.db2.gz	BQBKJJDZNKXBMW-ZCFIWIBFSA-N	0	2	235.195	0.462	10	10		BCCELN
Nc1nc(N)c(-c2ccc(O)c(O)c2)c(=O)[nH]1	ZINC000584623207	411971747	/nfs/dbraw/zinc/97/17/47/411971747.db2.gz	TXWDMDIPGLJRJL-UHFFFAOYSA-N	0	2	234.215	0.425	10	10		BCCELN
CNC(=O)c1cc(O)ccc1NS(C)(=O)=O	ZINC000095712227	173309863	/nfs/dbraw/zinc/30/98/63/173309863.db2.gz	TUBLLOVRZHRUND-UHFFFAOYSA-N	0	2	244.272	0.123	10	10		BCCELN
NC(=S)c1cc(O)c(O)c([N+](=O)[O-])c1	ZINC000083347697	181320792	/nfs/dbraw/zinc/32/07/92/181320792.db2.gz	CBEDIZVFTQBVJX-UHFFFAOYSA-N	0	2	214.202	0.640	10	10		BCCELN
[NH3+][C@H](c1ccccc1O)[P@@](=O)([O-])O	ZINC000034160680	346213249	/nfs/dbraw/zinc/21/32/49/346213249.db2.gz	HXFDXEVONUSHHK-ZETCQYMHSA-N	0	2	203.134	0.527	10	10		BCCELN
[NH3+][C@H](c1ccccc1O)[P@](=O)([O-])O	ZINC000034160680	346213251	/nfs/dbraw/zinc/21/32/51/346213251.db2.gz	HXFDXEVONUSHHK-ZETCQYMHSA-N	0	2	203.134	0.527	10	10		BCCELN
[NH3+][C@@H](c1ccccc1O)[P@@](=O)([O-])O	ZINC000034160681	346213297	/nfs/dbraw/zinc/21/32/97/346213297.db2.gz	HXFDXEVONUSHHK-SSDOTTSWSA-N	0	2	203.134	0.527	10	10		BCCELN
[NH3+][C@@H](c1ccccc1O)[P@](=O)([O-])O	ZINC000034160681	346213301	/nfs/dbraw/zinc/21/33/01/346213301.db2.gz	HXFDXEVONUSHHK-SSDOTTSWSA-N	0	2	203.134	0.527	10	10		BCCELN
O=C([O-])[C@@H]1CS[C@@H](c2ccc(O)c(O)c2)[NH2+]1	ZINC000039339873	358222914	/nfs/dbraw/zinc/22/29/14/358222914.db2.gz	CTVHNNNGQJUNEI-RCOVLWMOSA-N	0	2	241.268	0.886	10	10		BCCELN
CN(C)c1ccc([C@]2(C)NC(=O)NC2=O)cc1	ZINC000037902532	172561014	/nfs/dbraw/zinc/56/10/14/172561014.db2.gz	MKZWRJCEADGBDO-LBPRGKRZSA-N	0	2	233.271	0.807	10	10		BCCELN
C[C@H]([N+](=O)[O-])C1(O)C(=O)c2ccccc2C1=O	ZINC000001458710	177031834	/nfs/dbraw/zinc/03/18/34/177031834.db2.gz	BQBKJJDZNKXBMW-LURJTMIESA-N	0	2	235.195	0.462	10	10		BCCELN