smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc([O-])c(NC(=O)C3CC3)c2)cn1C	ZINC000040154788	205059455	/nfs/dbraw/zinc/05/94/55/205059455.db2.gz	JTESBFHSWMIZTD-UHFFFAOYSA-N	-2	3	392.437	1.240	50	10		GDCAHL
COc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000012469512	530556039	/nfs/dbraw/zinc/55/60/39/530556039.db2.gz	UDYXESHLYBHEMU-VZUCSPMQSA-N	-2	3	384.797	1.918	50	10		GDCAHL
COc1cc([N-]S(=O)(=O)c2ncn(C)c2Cl)ccc1[N-]S(C)(=O)=O	ZINC000032088000	204908857	/nfs/dbraw/zinc/90/88/57/204908857.db2.gz	DEUWQDHFLOKKPM-UHFFFAOYSA-N	-2	3	394.862	1.254	50	10		GDCAHL
O=c1[n-]cnc2c1CCN(S(=O)(=O)c1cc(Cl)cc(Cl)c1[O-])C2	ZINC000072154814	450592380	/nfs/dbraw/zinc/59/23/80/450592380.db2.gz	QUMXQDDIXAOXLH-UHFFFAOYSA-N	-2	3	376.221	1.529	50	10		GDCAHL
CCCN1C(=O)C(=CNc2cc(S(=O)(=O)CC)ccc2[O-])C(=O)[N-]C1=S	ZINC000102908522	570383858	/nfs/dbraw/zinc/38/38/58/570383858.db2.gz	OWMGWZOKDAASHN-LUAWRHEFSA-N	-2	3	397.478	1.135	50	10		GDCAHL
O=C1[N-]C(=O)c2cc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)ccc21	ZINC000095471561	136179413	/nfs/dbraw/zinc/17/94/13/136179413.db2.gz	UQKDMQSJYMNQAX-ZROIWOOFSA-N	-2	3	376.328	1.149	50	10		GDCAHL
CC(=O)N1N=C(c2c(=O)[n-]c(=S)n(C)c2[O-])C[C@H]1c1ccc(N(C)C)cc1	ZINC000101495147	570824922	/nfs/dbraw/zinc/82/49/22/570824922.db2.gz	WKIIMRJXSPDRKU-AWEZNQCLSA-N	-2	3	387.465	1.912	50	10		GDCAHL
C[C@@H](C(=O)Nc1ccc([O-])c2c1C(=O)c1ccccc1C2=O)S(=O)(=O)[O-]	ZINC000004977162	570540661	/nfs/dbraw/zinc/54/06/61/570540661.db2.gz	HJRLREBRUOCKEU-QMMMGPOBSA-N	-2	3	375.358	1.382	50	10		GDCAHL
COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[N-]c2ccc([O-])cc2F)c1	ZINC000095468573	211246041	/nfs/dbraw/zinc/24/60/41/211246041.db2.gz	HBOLTNLBSOUUFT-UHFFFAOYSA-N	-2	3	383.353	1.905	50	10		GDCAHL
COc1cc(C=C2C(=O)N(c3nnn[n-]3)N=C2C)cc(Br)c1[O-]	ZINC000004738899	530536462	/nfs/dbraw/zinc/53/64/62/530536462.db2.gz	LHANAUQMENPQGD-FPYGCLRLSA-N	-2	3	379.174	1.483	50	10		GDCAHL
COc1cc(C=C2C(=O)N(c3nn[n-]n3)N=C2C)cc(Br)c1[O-]	ZINC000004738899	530536463	/nfs/dbraw/zinc/53/64/63/530536463.db2.gz	LHANAUQMENPQGD-FPYGCLRLSA-N	-2	3	379.174	1.483	50	10		GDCAHL
CC(=O)N1N=C(c2c(=O)[n-]c(=S)n(C)c2[O-])C[C@@H]1c1ccc(N(C)C)cc1	ZINC000101495149	570825124	/nfs/dbraw/zinc/82/51/24/570825124.db2.gz	WKIIMRJXSPDRKU-CQSZACIVSA-N	-2	3	387.465	1.912	50	10		GDCAHL
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(Cl)c(Br)c1[O-]	ZINC000001130255	530531041	/nfs/dbraw/zinc/53/10/41/530531041.db2.gz	OIJGKZNSXAQYGK-UHFFFAOYSA-N	-2	3	391.630	1.731	50	10		GDCAHL
O=C1[N-]C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])c([O-])cc1[O-]	ZINC000002189832	570278214	/nfs/dbraw/zinc/27/82/14/570278214.db2.gz	DQGFRMDVOVRQRS-IZZDOVSWSA-N	-3	3	385.357	1.837	50	10		GDCAHL
Cc1[n-]n(-c2ccc(I)cc2)c(=O)c1C=Nc1nn[n-]n1	ZINC000102435896	530828100	/nfs/dbraw/zinc/82/81/00/530828100.db2.gz	XWPJAZKRXVESTN-POHAHGRESA-N	-2	3	395.164	1.523	50	10		GDCAHL