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[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1	ZINC000008220841	194437438	/nfs/dbraw/zinc/43/74/38/194437438.db2.gz	RFKITWRHKUYMRJ-BZSIDJSBSA-N	-4	0	468.425	1.120	50	10	in-vitro	JDCARL
O=C([O-])CN1C(=O)/C(=C2\SC(=S)N(CC(=O)[O-])C2=O)c2cc(Br)ccc21	ZINC000002293437	554136511	/nfs/dbraw/zinc/13/65/11/554136511.db2.gz	SWOKAQQELMGXBW-QXMHVHEDSA-N	-2	0	457.283	1.536	50	10		JDCARL
COc1nccnc1[N-]S(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1	ZINC000097402232	569745006	/nfs/dbraw/zinc/74/50/06/569745006.db2.gz	FENTUGVIWISBBJ-GHRIWEEISA-N	-2	0	494.489	1.865	50	10		JDCARL
O=C([O-])c1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1	ZINC000100006028	569751256	/nfs/dbraw/zinc/75/12/56/569751256.db2.gz	RFKITWRHKUYMRJ-OYLHUBKDSA-N	-4	0	468.425	1.120	50	10	in-vitro	JDCARL
CC(=O)N1C(=O)/C(=C2\SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C2=O)c2cc(Br)ccc21	ZINC000002296977	554138084	/nfs/dbraw/zinc/13/80/84/554138084.db2.gz	NPXDLNKMWJIBHR-AGKQBQDBSA-N	-2	0	499.320	1.842	50	10		JDCARL
CC(=O)N1C(=O)/C(=C2\SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C2=O)c2cc(Br)ccc21	ZINC000002296979	554138112	/nfs/dbraw/zinc/13/81/12/554138112.db2.gz	NPXDLNKMWJIBHR-JBEXSADBSA-N	-2	0	499.320	1.842	50	10		JDCARL
Cc1cc2nc3c(=O)[n-]c(=O)nc-3[nH]c2cc1NC=C1C(=O)[N-]C(=O)N(Cc2ccccc2)C1=O	ZINC000020151849	555668849	/nfs/dbraw/zinc/66/88/49/555668849.db2.gz	RKNXFCXKXBBBNY-LCYFTJDESA-N	-2	0	471.433	1.455	50	10		JDCARL
O=C([O-])CC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000245238463	570057513	/nfs/dbraw/zinc/05/75/13/570057513.db2.gz	PMPVVVIIXMDOEB-KCESLBEFSA-N	-2	0	454.435	1.232	50	10		JDCARL
CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C2\c3ccccc3N(CC(=O)[O-])C2=O)SC1=S	ZINC000001824507	194146757	/nfs/dbraw/zinc/14/67/57/194146757.db2.gz	LIYGDGBHLCOUGM-LYZGCBJASA-N	-2	0	452.535	1.896	50	10		JDCARL
O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S	ZINC000003077613	194224359	/nfs/dbraw/zinc/22/43/59/194224359.db2.gz	QGNRETMYLHRUBB-IZXMIOPHSA-N	-2	0	457.283	1.901	50	10	biogenic,in-vitro	JDCARL
O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S	ZINC000003077615	194224394	/nfs/dbraw/zinc/22/43/94/194224394.db2.gz	QGNRETMYLHRUBB-OZEWEUHLSA-N	-2	0	457.283	1.901	50	10	biogenic,in-vitro	JDCARL
O=C([O-])CC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000245238464	570057495	/nfs/dbraw/zinc/05/74/95/570057495.db2.gz	PMPVVVIIXMDOEB-XWQURZDVSA-N	-2	0	454.435	1.232	50	10		JDCARL
O=C([O-])CCN1C(=O)/C(=C2/C(=O)N(CC(=O)[O-])c3ccc(Br)cc32)SC1=S	ZINC000001782603	194139116	/nfs/dbraw/zinc/13/91/16/194139116.db2.gz	QLNAFZJJJCEUPG-SEYXRHQNSA-N	-2	0	471.310	1.926	50	10		JDCARL
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(I)c1OCC(=O)[O-]	ZINC000016246762	520622274	/nfs/dbraw/zinc/62/22/74/520622274.db2.gz	MOBGNSALNZEPCL-UHFFFAOYSA-N	-2	0	460.180	1.743	50	10		JDCARL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCC(=O)[O-]	ZINC000009259822	520629223	/nfs/dbraw/zinc/62/92/23/520629223.db2.gz	UYZPNOVFWMYZBT-VGOFMYFVSA-N	-2	0	454.391	1.944	50	10		JDCARL
Cn1cc(S(=O)(=O)[N-]c2cc(Sc3nc[nH]n3)c([O-])c3ccccc23)c(=O)n(C)c1=O	ZINC000038488522	569802241	/nfs/dbraw/zinc/80/22/41/569802241.db2.gz	NPNASHCWTSCCQI-UHFFFAOYSA-N	-2	0	460.497	1.013	50	10		JDCARL
COc1nccnc1[N-]S(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1	ZINC000008424758	554579706	/nfs/dbraw/zinc/57/97/06/554579706.db2.gz	FENTUGVIWISBBJ-LGMDPLHJSA-N	-2	0	494.489	1.865	50	10		JDCARL
O=C([O-])[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)[O-]	ZINC000004098726	527614791	/nfs/dbraw/zinc/61/47/91/527614791.db2.gz	YDDGKXBLOXEEMN-IABMMNSOSA-N	-2	0	474.374	1.228	50	10	biogenic,in-vitro	JDCARL
COc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2)ncn1	ZINC000095471071	569723272	/nfs/dbraw/zinc/72/32/72/569723272.db2.gz	MWHSTXAHDJQULT-ATVHPVEESA-N	-2	0	494.489	1.865	50	10		JDCARL
O=C([O-])c1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1	ZINC000255998961	570106663	/nfs/dbraw/zinc/10/66/63/570106663.db2.gz	RFKITWRHKUYMRJ-ZDUSSCGKSA-N	-4	0	468.425	1.120	50	10		JDCARL
CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C2\c3ccccc3N(CC(=O)[O-])C2=O)SC1=S	ZINC000001824505	194146745	/nfs/dbraw/zinc/14/67/45/194146745.db2.gz	LIYGDGBHLCOUGM-IVPXEPLCSA-N	-2	0	452.535	1.896	50	10		JDCARL
CN1C(=O)[N-]C(=O)/C(=C\c2cc(Br)c(OCC(=O)[O-])c(Br)c2)C1=O	ZINC000009310984	555087318	/nfs/dbraw/zinc/08/73/18/555087318.db2.gz	NPXDOZGVYPHOSN-FARCUNLSSA-N	-2	0	462.050	1.767	50	10		JDCARL
O=C([O-])CN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccccc3O)C2=O)c2ccccc21	ZINC000002240120	194158579	/nfs/dbraw/zinc/15/85/79/194158579.db2.gz	WECYWDKHZXFMFN-NXVVXOECSA-N	-2	0	455.473	1.740	50	10		JDCARL
O=C([O-])c1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1	ZINC000255998960	570106670	/nfs/dbraw/zinc/10/66/70/570106670.db2.gz	RFKITWRHKUYMRJ-CYBMUJFWSA-N	-4	0	468.425	1.120	50	10		JDCARL