smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1[n-]c(=S)n(-c2ccccc2)c(O)c1C=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000100397187	569758886	/nfs/dbraw/zinc/75/88/86/569758886.db2.gz	QDHNYPYKOBNGCY-IPJDOKCGSA-N	-2	0	468.878	1.913	40	10		JDCBRL
O=C([O-])c1[n-]n(-c2ccccc2S(=O)(=O)[O-])c(=O)c1N=Nc1ccccc1S(=O)(=O)[O-]	ZINC000104039822	569839991	/nfs/dbraw/zinc/83/99/91/569839991.db2.gz	AYEVOOKBKXPJTQ-FKEVTRRJSA-N	-4	0	468.425	1.120	40	10		JDCBRL
Cc1[n-]n(C(=O)CC(=O)Nc2ccc(C(=O)[O-])cc2)c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1	ZINC000104219231	569843182	/nfs/dbraw/zinc/84/31/82/569843182.db2.gz	PDPSTZLOXUGFTG-XZSMOWGESA-N	-2	0	486.466	1.258	40	10		JDCBRL
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-]	ZINC000004424205	194389668	/nfs/dbraw/zinc/38/96/68/194389668.db2.gz	YDDGKXBLOXEEMN-QFZCZCNSSA-N	-2	0	474.374	1.228	40	10	endogenous,in-man	JDCBRL
O=C([O-])c1[n-]n(-c2ccccc2S(=O)(=O)[O-])c(=O)c1N=Nc1ccccc1S(=O)(=O)[O-]	ZINC000104039817	569839966	/nfs/dbraw/zinc/83/99/66/569839966.db2.gz	AYEVOOKBKXPJTQ-OYLHUBKDSA-N	-4	0	468.425	1.120	40	10		JDCBRL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3c(O)n(-c4ccccc4)c(=S)[n-]c3=O)C2=O)cc1C	ZINC000408847982	570054916	/nfs/dbraw/zinc/05/49/16/570054916.db2.gz	XOHOPEHRQKAORX-YTBHAWNYSA-N	-2	0	462.487	1.877	40	10		JDCBRL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3c(O)n(-c4ccccc4)c(=S)[n-]c3=O)C2=O)cc1C	ZINC000408847978	570054995	/nfs/dbraw/zinc/05/49/95/570054995.db2.gz	XOHOPEHRQKAORX-ABPVARSCSA-N	-2	0	462.487	1.877	40	10		JDCBRL
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-]	ZINC000013385605	555393828	/nfs/dbraw/zinc/39/38/28/555393828.db2.gz	YDDGKXBLOXEEMN-IEWYOAORSA-N	-2	0	474.374	1.228	40	10	endogenous,in-man	JDCBRL
O=c1[n-]c(=S)n(-c2ccccc2)c(O)c1C=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000100397182	569758882	/nfs/dbraw/zinc/75/88/82/569758882.db2.gz	QDHNYPYKOBNGCY-YVGNARHYSA-N	-2	0	468.878	1.913	40	10		JDCBRL
O=C([O-])c1[n-]n(-c2ccccc2S(=O)(=O)[O-])c(=O)c1N=Nc1ccccc1S(=O)(=O)[O-]	ZINC000104039812	569840006	/nfs/dbraw/zinc/84/00/06/569840006.db2.gz	AYEVOOKBKXPJTQ-XAGMJWQQSA-N	-4	0	468.425	1.120	40	10		JDCBRL
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-]	ZINC000033737268	569632888	/nfs/dbraw/zinc/63/28/88/569632888.db2.gz	YDDGKXBLOXEEMN-VRXQGDALSA-N	-2	0	474.374	1.228	40	10		JDCBRL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1O[C@@H](C)C(=O)[O-]	ZINC000409009206	570098946	/nfs/dbraw/zinc/09/89/46/570098946.db2.gz	ZNUAOKFLBJKPRA-NGPAHMQLSA-N	-2	0	454.391	1.942	40	10		JDCBRL
COc1cccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c1O[C@@H](C)C(=O)[O-]	ZINC000409246853	570184560	/nfs/dbraw/zinc/18/45/60/570184560.db2.gz	FISMVVSQPBLBDS-KYJZABPNSA-N	-2	0	454.391	1.942	40	10		JDCBRL
NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C3=O)o2)cc1	ZINC000033568177	527306209	/nfs/dbraw/zinc/30/62/09/527306209.db2.gz	WEABFHOLFYHSCQ-AISSWFOISA-N	-2	0	482.517	1.723	40	10		JDCBRL
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-]	ZINC000031291614	556395563	/nfs/dbraw/zinc/39/55/63/556395563.db2.gz	YDDGKXBLOXEEMN-HTAVCRQISA-N	-2	0	474.374	1.228	40	10		JDCBRL
Cc1cccc(-n2c(=O)[nH]c([O-])c(C=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c2=O)c1	ZINC000100925620	569776062	/nfs/dbraw/zinc/77/60/62/569776062.db2.gz	HACIQUIAIOHEQM-GDNBJRDFSA-N	-2	0	466.837	1.860	40	10		JDCBRL
Cc1[n-]n(C(=O)CC(=O)Nc2ccc(C(=O)[O-])cc2)c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1	ZINC000104219236	569843175	/nfs/dbraw/zinc/84/31/75/569843175.db2.gz	PDPSTZLOXUGFTG-FTGFMQHASA-N	-2	0	486.466	1.258	40	10		JDCBRL
Cc1[n-]n(C(=O)CC(=O)Nc2ccc(C(=O)[O-])cc2)c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1	ZINC000104219222	569843221	/nfs/dbraw/zinc/84/32/21/569843221.db2.gz	PDPSTZLOXUGFTG-ANEHGGCBSA-N	-2	0	486.466	1.258	40	10		JDCBRL
NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C3=O)o2)cc1	ZINC000033568175	527306235	/nfs/dbraw/zinc/30/62/35/527306235.db2.gz	WEABFHOLFYHSCQ-OBTCNRAFSA-N	-2	0	482.517	1.723	40	10		JDCBRL
O=C([O-])c1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1	ZINC000100077536	569752579	/nfs/dbraw/zinc/75/25/79/569752579.db2.gz	RFKITWRHKUYMRJ-XAGMJWQQSA-N	-4	0	468.425	1.120	40	10		JDCBRL
O=C([O-])c1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1	ZINC000100077542	569752582	/nfs/dbraw/zinc/75/25/82/569752582.db2.gz	RFKITWRHKUYMRJ-FKEVTRRJSA-N	-4	0	468.425	1.120	40	10		JDCBRL
COc1cccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c1O[C@H](C)C(=O)[O-]	ZINC000409246852	570184533	/nfs/dbraw/zinc/18/45/33/570184533.db2.gz	FISMVVSQPBLBDS-GYBQTFJISA-N	-2	0	454.391	1.942	40	10		JDCBRL
O=C([O-])c1[n-]n(-c2ccccc2S(=O)(=O)[O-])c(=O)c1N=Nc1ccccc1S(=O)(=O)[O-]	ZINC000104039827	569839983	/nfs/dbraw/zinc/83/99/83/569839983.db2.gz	AYEVOOKBKXPJTQ-BZSIDJSBSA-N	-4	0	468.425	1.120	40	10		JDCBRL
Cc1[n-]n(C(=O)CC(=O)Nc2ccc(C(=O)[O-])cc2)c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1	ZINC000104219226	569843233	/nfs/dbraw/zinc/84/32/33/569843233.db2.gz	PDPSTZLOXUGFTG-IUBFCHALSA-N	-2	0	486.466	1.258	40	10		JDCBRL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1O[C@H](C)C(=O)[O-]	ZINC000409009204	570098985	/nfs/dbraw/zinc/09/89/85/570098985.db2.gz	ZNUAOKFLBJKPRA-LLUUXILJSA-N	-2	0	454.391	1.942	40	10		JDCBRL