smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(CC(=O)[O-])OP(=O)([O-])[O-]	71789707	166131687	/nfs/dbraw/zinc/13/16/87/166131687.db2.gz	RRWRPLLIACEGCK-UHFFFAOYSA-N	-3	0	182.068	0.084	40	30	in-vitro	ACEBRL
C=CCC1C(=O)NC(=S)N=C1[O-]	12653749	166207318	/nfs/dbraw/zinc/20/73/18/166207318.db2.gz	AKUHBCKWKWRLTD-UHFFFAOYSA-N	-2	0	184.220	0.905	40	30		ACEBRL
C[C@@H](CC(=O)[O-])[C@](C)(C#N)C(=O)[O-]	1580721	168334808	/nfs/dbraw/zinc/33/48/08/168334808.db2.gz	PSDJDGJEMLEGCI-XNCJUZBTSA-N	-2	0	185.179	0.712	40	30		ACEBRL
C[C@@H](CC(=O)[O-])[C@@](C)(C#N)C(=O)[O-]	1580719	168336175	/nfs/dbraw/zinc/33/61/75/168336175.db2.gz	PSDJDGJEMLEGCI-YLWLKBPMSA-N	-2	0	185.179	0.712	40	30		ACEBRL
C[C@H](CC(=O)[O-])[C@@](C)(C#N)C(=O)[O-]	1580720	168522482	/nfs/dbraw/zinc/52/24/82/168522482.db2.gz	PSDJDGJEMLEGCI-SVGQVSJJSA-N	-2	0	185.179	0.712	40	30		ACEBRL
N#Cc1cc(O)cc(C(=O)[O-])c1	95558795	169118712	/nfs/dbraw/zinc/11/87/12/169118712.db2.gz	AIJZBNIPPCUFCO-UHFFFAOYSA-N	-2	0	163.132	0.962	40	30	in-vitro	ACEBRL
N#Cc1cc(O)ccc1C(=O)[O-]	95724867	169118871	/nfs/dbraw/zinc/11/88/71/169118871.db2.gz	IZSRMXACBODQIO-UHFFFAOYSA-N	-2	0	163.132	0.962	40	30		ACEBRL
O=C([O-])CC[C@@H](CS)C(=O)[O-]	5112936	169338108	/nfs/dbraw/zinc/33/81/08/169338108.db2.gz	LDFDXRPEWZHIML-BYPYZUCNSA-N	-2	0	178.209	0.482	40	30	in-vivo	ACEBRL
O=C([O-])CC[C@H](CS)C(=O)[O-]	5112946	169339019	/nfs/dbraw/zinc/33/90/19/169339019.db2.gz	LDFDXRPEWZHIML-SCSAIBSYSA-N	-2	0	178.209	0.482	40	30	in-vivo	ACEBRL
O=C([O-])CNC(=S)[S-]	5828216	169340476	/nfs/dbraw/zinc/34/04/76/169340476.db2.gz	PDQXSLJFPJSYBF-UHFFFAOYSA-N	-2	0	151.212	0.287	40	30		ACEBRL
O=C1CN[C@@H](c2ccccc2O)N1O	31672378	169378765	/nfs/dbraw/zinc/37/87/65/169378765.db2.gz	AZHNNXPCRTUVDI-SECBINFHSA-N	-2	0	194.190	0.212	40	30		ACEBRL
O=C([O-])C#Cc1ccc(C(=O)[O-])cc1	38251576	171174258	/nfs/dbraw/zinc/17/42/58/171174258.db2.gz	ZDVLJCAJPABTSV-UHFFFAOYSA-N	-2	0	190.154	0.821	40	30		ACEBRL
C[C@H](CC(=O)[O-])[C@](C)(C#N)C(=O)[O-]	1580722	342948938	/nfs/dbraw/zinc/94/89/38/342948938.db2.gz	PSDJDGJEMLEGCI-XRGYYRRGSA-N	-2	0	185.179	0.712	40	30		ACEBRL
Cc1csc(/C(=N\[O-])C(=O)[O-])n1	5592187	343005455	/nfs/dbraw/zinc/00/54/55/343005455.db2.gz	YILPWUVCUSKSOW-XBXARRHUSA-N	-2	0	186.192	0.714	40	30		ACEBRL
Cc1c([O-])[n-]c(=O)c(C#N)c1C	18128689	343047616	/nfs/dbraw/zinc/04/76/16/343047616.db2.gz	DHPHUDCGMJKPHT-UHFFFAOYSA-N	-2	0	164.164	0.569	40	30		ACEBRL
N#Cc1ccc(P(=O)([O-])[O-])cc1	1870284	375285691	/nfs/dbraw/zinc/28/56/91/375285691.db2.gz	VRNGJVDKKRAVFE-UHFFFAOYSA-N	-2	0	183.103	0.361	40	30	in-vitro	ACEBRL