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=C[C@H](c2ccccc2)c2c(=O)[n-]c(N3CCCC3)nc2N1	ZINC000102277086	304036102	/nfs/dbraw/zinc/03/61/02/304036102.db2.gz	KWAXHKYOKWSHOS-GFCCVEGCSA-N	-2	1	338.367	1.896	40	0		EDABML
CC(=O)Nc1ccc(OCc2ncc(CCC(=O)[O-])c(=O)[n-]2)cc1	ZINC000223443512	278201667	/nfs/dbraw/zinc/20/16/67/278201667.db2.gz	MELCCFIKRCWDCU-UHFFFAOYSA-N	-2	1	331.328	1.325	40	0		EDABML
C[C@H](N[C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000002244016	440859054	/nfs/dbraw/zinc/85/90/54/440859054.db2.gz	LZFZMUMEGBBDTC-NWANDNLSSA-N	-2	1	348.399	1.126	40	0		EDABML
Cc1ccc(C2=NN(C=C3SC(=O)[N-]C3=O)[C@H](C(=O)[O-])C2)cc1	ZINC000256027852	244066335	/nfs/dbraw/zinc/06/63/35/244066335.db2.gz	GIFSAWNRPQAZGR-ZWIPKHHJSA-N	-2	1	331.353	1.682	40	0		EDABML
COC(=O)c1nc(=S)[n-]c(C(=O)OC)c1C(=O)c1ccccc1[O-]	ZINC000006735020	441010000	/nfs/dbraw/zinc/01/00/00/441010000.db2.gz	KMUMACFBNLVUDQ-UHFFFAOYSA-N	-2	1	348.336	1.649	40	0		EDABML
O=C([O-])COc1c(Cl)cc(/C=C2\NC(=O)[N-]C2=O)cc1Cl	ZINC000002986053	440886187	/nfs/dbraw/zinc/88/61/87/440886187.db2.gz	MNVCIVCMYZQWDL-BAQGIRSFSA-N	-2	1	331.111	1.637	40	0		EDABML
CC(=O)N[C@@H](CSC(=S)[N-]CCc1ccccc1)C(=O)[O-]	ZINC000022047547	212272876	/nfs/dbraw/zinc/27/28/76/212272876.db2.gz	BPWJNEDSCLPNGK-LBPRGKRZSA-N	-2	1	326.443	1.426	40	0	in-vitro	EDABML
NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)cc1	ZINC000013362369	441158124	/nfs/dbraw/zinc/15/81/24/441158124.db2.gz	YFAZALMHPXQUAJ-UHFFFAOYSA-N	-2	1	338.316	1.424	40	0		EDABML
CC(=O)Nc1cccc(OCc2nc(C)c(CC(=O)[O-])c(=O)[n-]2)c1	ZINC000217390645	241246504	/nfs/dbraw/zinc/24/65/04/241246504.db2.gz	VBBWFCZJRYAQAT-UHFFFAOYSA-N	-2	1	331.328	1.243	40	0		EDABML
O=C([O-])C1=C[C@@H](c2ccccc2)c2c(=O)[n-]c(N3CCCC3)nc2N1	ZINC000102277083	304036012	/nfs/dbraw/zinc/03/60/12/304036012.db2.gz	KWAXHKYOKWSHOS-LBPRGKRZSA-N	-2	1	338.367	1.896	40	0		EDABML
Cc1cc(=O)n2[n-]c([C@H]3CCCN3C(=O)c3cncc([O-])c3)cc2n1	ZINC000012337026	211350868	/nfs/dbraw/zinc/35/08/68/211350868.db2.gz	XYKDKNMAUKHBJC-CQSZACIVSA-N	-2	1	339.355	1.821	40	0		EDABML
C[C@H](N[C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000001854211	440854071	/nfs/dbraw/zinc/85/40/71/440854071.db2.gz	LZFZMUMEGBBDTC-CFVMTHIKSA-N	-2	1	348.399	1.126	40	0		EDABML
Cc1cc(=O)n(-c2ccc(-c3nnc(SCC(=O)[O-])n3C)cc2)[n-]1	ZINC000228975877	443125576	/nfs/dbraw/zinc/12/55/76/443125576.db2.gz	XTTUCJAIYJERME-UHFFFAOYSA-N	-2	1	345.384	1.771	40	0		EDABML
O=C([O-])CN1C(=O)N/C(=C/c2ccc([O-])c(Br)c2)C1=O	ZINC000408597192	250306707	/nfs/dbraw/zinc/30/67/07/250306707.db2.gz	UCUNHODXRSHMSF-XBXARRHUSA-N	-2	1	341.117	1.132	40	0		EDABML
O=C([O-])c1cnc(COc2c(F)c(F)c(F)c(F)c2F)[n-]c1=O	ZINC000217383452	241246814	/nfs/dbraw/zinc/24/68/14/241246814.db2.gz	RQDLQVBPQPAXGM-UHFFFAOYSA-N	-2	1	336.172	1.743	40	0		EDABML
O=C([O-])[C@@H]1CC(c2ccc(F)cc2)=NN1C=C1SC(=O)[N-]C1=O	ZINC000256028062	244067189	/nfs/dbraw/zinc/06/71/89/244067189.db2.gz	RBKMETKFTAYZOX-OYUORYAFSA-N	-2	1	335.316	1.513	40	0		EDABML
O=c1[nH]cc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)c(=O)[nH]1	ZINC000223283269	443087721	/nfs/dbraw/zinc/08/77/21/443087721.db2.gz	OBBDCRWCBQYBDF-UHFFFAOYSA-N	-2	1	336.156	1.171	40	0		EDABML
Cc1cc(=O)n2[n-]c([C@@H]3CCCN3C(=O)c3cncc([O-])c3)cc2n1	ZINC000012337025	211351122	/nfs/dbraw/zinc/35/11/22/211351122.db2.gz	XYKDKNMAUKHBJC-AWEZNQCLSA-N	-2	1	339.355	1.821	40	0		EDABML
Cc1nnc(SC(=Cc2cccc(OCC(=O)[O-])c2)C(=O)[O-])[nH]1	ZINC000006525895	440996061	/nfs/dbraw/zinc/99/60/61/440996061.db2.gz	JDNDEHQIWGGESI-WDZFZDKYSA-N	-2	1	335.341	1.794	40	0		EDABML
Cc1nc(SC(=Cc2cccc(OCC(=O)[O-])c2)C(=O)[O-])n[nH]1	ZINC000006525895	440996068	/nfs/dbraw/zinc/99/60/68/440996068.db2.gz	JDNDEHQIWGGESI-WDZFZDKYSA-N	-2	1	335.341	1.794	40	0		EDABML
NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)cc1	ZINC000005134200	210396539	/nfs/dbraw/zinc/39/65/39/210396539.db2.gz	MBCAUWVUPXDFEA-UHFFFAOYSA-N	-2	1	348.380	1.604	40	0		EDABML
COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1	ZINC000052410396	441449949	/nfs/dbraw/zinc/44/99/49/441449949.db2.gz	XHPZUGDWBGAMOH-UHFFFAOYSA-N	-2	1	337.353	1.959	40	0		EDABML
CC(=O)Nc1ccc(OCc2nc(C)c(CC(=O)[O-])c(=O)[n-]2)cc1	ZINC000217390858	241246933	/nfs/dbraw/zinc/24/69/33/241246933.db2.gz	CRNSPRCLXUQIIY-UHFFFAOYSA-N	-2	1	331.328	1.243	40	0		EDABML
CC(=O)Nc1cccc(OCc2ncc(CCC(=O)[O-])c(=O)[n-]2)c1	ZINC000223443368	443089917	/nfs/dbraw/zinc/08/99/17/443089917.db2.gz	MQEDBNQTVKOAKK-UHFFFAOYSA-N	-2	1	331.328	1.325	40	0		EDABML
O=C([O-])c1ccc([N-]S(=O)(=O)c2ccccc2C(=O)[O-])cc1O	ZINC000005332535	440949235	/nfs/dbraw/zinc/94/92/35/440949235.db2.gz	OOTAKEJYHFCZGU-UHFFFAOYSA-N	-3	1	337.309	1.589	40	0		EDABML
Nc1nc2c(c(=O)[n-]1)N=C(CCNc1ccc(C(=O)[O-])cc1)CN2	ZINC000004823107	440927833	/nfs/dbraw/zinc/92/78/33/440927833.db2.gz	KCMJLKPNBXLNNJ-UHFFFAOYSA-N	-2	1	328.332	1.051	40	0	in-vitro,metabolite	EDABML
COc1ccc(C2=NN(C=C3SC(=O)[N-]C3=O)[C@@H](C(=O)[O-])C2)cc1	ZINC000256028083	244067041	/nfs/dbraw/zinc/06/70/41/244067041.db2.gz	RRZYFODODQGLHX-HBZGRHIISA-N	-2	1	347.352	1.383	40	0		EDABML
C[C@H](C(=O)[O-])n1ccc2cc(C=C3C(=O)[N-]C(=S)NC3=O)ccc21	ZINC000006958102	441026812	/nfs/dbraw/zinc/02/68/12/441026812.db2.gz	VSLPMMWKJOZTRF-MRVPVSSYSA-N	-2	1	343.364	1.201	40	0		EDABML