smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(Br)c(N2C(=O)[N-]C(=O)C(=CNc3cc([N+](=O)[O-])ccc3[O-])C2=O)cc1C	ZINC000016267918	526152810	/nfs/dbraw/zinc/15/28/10/526152810.db2.gz	RATXMTFIGGYUPG-WQLSENKSSA-N	-2	1	475.255	3.259	40	10		JGCBML
CN(C)c1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(OCc2ccc(C(=O)[O-])cc2)c1	ZINC000107709632	569857120	/nfs/dbraw/zinc/85/71/20/569857120.db2.gz	ZHQJQDIIGMFVAV-HMAPJEAMSA-N	-2	1	457.486	3.491	40	10		JGCBML
O=C([O-])c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4C(=O)[O-])o3)C(=O)NC2=S)cc1	ZINC000409188642	570161212	/nfs/dbraw/zinc/16/12/12/570161212.db2.gz	IUZPZUAZROASTK-GZTJUZNOSA-N	-2	1	462.439	3.174	40	10		JGCBML
CC(=O)Nc1ccc(NN=C2C(=O)c3c([O-])cc(S(=O)(=O)[O-])cc3C=C2S(=O)(=O)[O-])cc1	ZINC000004803990	519709077	/nfs/dbraw/zinc/70/90/77/519709077.db2.gz	ISEIKYNRVBWLLR-QZQOTICOSA-N	-3	1	481.464	3.118	40	10		JGCBML
O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cc(Cl)cc(I)c1[O-]	ZINC000408964467	570086972	/nfs/dbraw/zinc/08/69/72/570086972.db2.gz	HCACBWNVZRLOMN-WUXMJOGZSA-N	-2	1	486.624	3.456	40	10		JGCBML
Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1	ZINC000409189347	570161391	/nfs/dbraw/zinc/16/13/91/570161391.db2.gz	JRZIZANIMZWUSO-UDWIEESQSA-N	-2	1	489.509	3.322	40	10		JGCBML
O=C([O-])c1ccc(N2C(=O)/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=O)NC2=S)cc1	ZINC000409189494	570161510	/nfs/dbraw/zinc/16/15/10/570161510.db2.gz	HCCXNBQNVAVPNT-BOPFTXTBSA-N	-2	1	462.439	3.174	40	10		JGCBML
CN(C)c1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(OCc2cccc(C(=O)[O-])c2)c1	ZINC000107836223	569857609	/nfs/dbraw/zinc/85/76/09/569857609.db2.gz	MOWJNHAQBPGWGO-HMAPJEAMSA-N	-2	1	457.486	3.491	40	10		JGCBML
Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1	ZINC000409188091	570161132	/nfs/dbraw/zinc/16/11/32/570161132.db2.gz	ABDSMNMFLCVZCM-UDWIEESQSA-N	-2	1	489.509	3.322	40	10		JGCBML
O=C([O-])COc1c(Br)cc(C=C2SC(=S)[N-]C2=O)cc1Br	ZINC000408529986	570187453	/nfs/dbraw/zinc/18/74/53/570187453.db2.gz	JXLRLSFWRDMMDM-BAQGIRSFSA-N	-2	1	453.133	3.164	40	10		JGCBML
CC(=O)Nc1ccc(N=Nc2c(O)c3ccc(S(=O)(=O)[O-])cc3cc2S(=O)(=O)[O-])cc1	ZINC000025693783	556230526	/nfs/dbraw/zinc/23/05/26/556230526.db2.gz	BCHLQGHKTNGLNI-QZQOTICOSA-N	-2	1	465.465	3.413	40	10		JGCBML
O=C1C=CC(=NNc2ccc([N+](=O)[O-])c(S(=O)(=O)[O-])c2)c2cc(S(=O)(=O)[O-])cc(O)c21	ZINC000104042343	569840036	/nfs/dbraw/zinc/84/00/36/569840036.db2.gz	CPRQPOGKOSXTEW-ZCXUNETKSA-N	-2	1	469.409	3.068	40	10		JGCBML
O=C1C=CC(=NNc2ccc([N+](=O)[O-])c(S(=O)(=O)[O-])c2)c2cc(S(=O)(=O)[O-])cc([O-])c21	ZINC000104042343	569840037	/nfs/dbraw/zinc/84/00/37/569840037.db2.gz	CPRQPOGKOSXTEW-ZCXUNETKSA-N	-3	1	469.409	3.068	40	10		JGCBML
CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1	ZINC000408912696	570073637	/nfs/dbraw/zinc/07/36/37/570073637.db2.gz	RPHDWGZFVQCWMY-OVCLIPMQSA-N	-2	1	474.922	3.272	40	10		JGCBML
O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccc(C(=O)[O-])cc4)C3=O)o2)cc1	ZINC000409189055	570161342	/nfs/dbraw/zinc/16/13/42/570161342.db2.gz	HZJQMFXRVAWPAJ-GZTJUZNOSA-N	-2	1	462.439	3.174	40	10		JGCBML
CC(=O)Nc1ccc(NN=C2C(S(=O)(=O)[O-])=CC3=CC(S(=O)(=O)[O-])=CC(=O)C3=C2O)cc1	ZINC000104366353	569845406	/nfs/dbraw/zinc/84/54/06/569845406.db2.gz	ISEIKYNRVBWLLR-MRCUWXFGSA-N	-2	1	481.464	3.118	40	10		JGCBML
CC(=O)Nc1ccc(NN=C2C(=O)c3c([O-])cc(S(=O)(=O)[O-])cc3C=C2S(=O)(=O)[O-])cc1	ZINC000104366353	569845407	/nfs/dbraw/zinc/84/54/07/569845407.db2.gz	ISEIKYNRVBWLLR-MRCUWXFGSA-N	-3	1	481.464	3.118	40	10		JGCBML
O=S(=O)([N-]c1ncccn1)c1ccc([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])cc1	ZINC000016546042	527258383	/nfs/dbraw/zinc/25/83/83/527258383.db2.gz	ZTXQZDDZQDFDRS-UHFFFAOYSA-N	-3	1	475.335	3.091	40	10		JGCBML
O=C([O-])c1ccc(COc2c(Cl)cc(Cl)cc2C=C2C(=O)[N-]C(=S)NC2=O)cc1	ZINC000409070165	570117972	/nfs/dbraw/zinc/11/79/72/570117972.db2.gz	NFDUQSSMINHKQU-UHFFFAOYSA-N	-2	1	451.287	3.185	40	10		JGCBML
Cc1c(C(=O)[O-])cccc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)o1	ZINC000409187753	570160951	/nfs/dbraw/zinc/16/09/51/570160951.db2.gz	BHNVGZAAPXQQAI-WOJGMQOQSA-N	-2	1	476.466	3.483	40	10		JGCBML
Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)o1	ZINC000409189680	570161515	/nfs/dbraw/zinc/16/15/15/570161515.db2.gz	MVSFQJXAPOVGMU-WOJGMQOQSA-N	-2	1	476.466	3.483	40	10		JGCBML
O=C1[N-]C(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1cc(Br)cc(Br)c1[O-]	ZINC000409043127	570108028	/nfs/dbraw/zinc/10/80/28/570108028.db2.gz	PYROSFSOHGZOSQ-WUXMJOGZSA-N	-2	1	482.084	3.289	40	10		JGCBML
O=C1C=CC(=NNc2ccc([N+](=O)[O-])c(S(=O)(=O)[O-])c2)c2cc(S(=O)(=O)[O-])cc(O)c21	ZINC000004409142	194389334	/nfs/dbraw/zinc/38/93/34/194389334.db2.gz	CPRQPOGKOSXTEW-ISLYRVAYSA-N	-2	1	469.409	3.068	40	10		JGCBML
O=C1C=CC(=NNc2ccc([N+](=O)[O-])c(S(=O)(=O)[O-])c2)c2cc(S(=O)(=O)[O-])cc([O-])c21	ZINC000004409142	194389337	/nfs/dbraw/zinc/38/93/37/194389337.db2.gz	CPRQPOGKOSXTEW-ISLYRVAYSA-N	-3	1	469.409	3.068	40	10		JGCBML
COC(=O)c1cc(Nc2ccc([O-])c3c2C(=O)c2c([N+](=O)[O-])ccc([O-])c2C3=O)cc(C(=O)OC)c1	ZINC000033562731	521896561	/nfs/dbraw/zinc/89/65/61/521896561.db2.gz	DBBVPCPJQANEDU-UHFFFAOYSA-N	-2	1	492.396	3.098	40	10		JGCBML
O=C1c2c([O-])cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1ccc([N+](=O)[O-])cc1	ZINC000008615212	527345952	/nfs/dbraw/zinc/34/59/52/527345952.db2.gz	UFCRMQZBTRPTQR-ZCXUNETKSA-N	-3	1	469.409	3.068	40	10		JGCBML
CC(=O)Nc1ccc(N=Nc2c(O)c3ccc(S(=O)(=O)[O-])cc3cc2S(=O)(=O)[O-])cc1	ZINC000104221741	569843375	/nfs/dbraw/zinc/84/33/75/569843375.db2.gz	BCHLQGHKTNGLNI-MRCUWXFGSA-N	-2	1	465.465	3.413	40	10		JGCBML