smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2c([O-])c(Cl)cc(Cl)c2[O-])CC1	ZINC000012852501	195155202	/nfs/dbraw/zinc/15/52/02/195155202.db2.gz	AIFLHTXLNORYAQ-UHFFFAOYSA-N	-2	1	489.377	3.072	50	10		JGCAML
O=C([O-])c1cccc(S(=O)(=O)[N-]c2cc(Br)c([O-])c(Br)c2)c1	ZINC000008439340	569589921	/nfs/dbraw/zinc/58/99/21/569589921.db2.gz	MNRIIDRHUGBKAH-UHFFFAOYSA-N	-3	1	451.092	3.416	50	10		JGCAML
CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O	ZINC000008871927	554767887	/nfs/dbraw/zinc/76/78/87/554767887.db2.gz	OAHBPJDICLGKSG-MRXNPFEDSA-N	-2	1	490.412	3.268	50	10		JGCAML
O=C([O-])CCC(=O)NCCc1c(C=C2C(=O)[N-]C(=S)N(C3CCCCC3)C2=O)[nH]c2ccccc21	ZINC000017194631	556237650	/nfs/dbraw/zinc/23/76/50/556237650.db2.gz	ZOISWCAJCZNIPV-JXAWBTAJSA-N	-2	1	496.589	3.491	50	10		JGCAML
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3c([O-])c(Cl)cc(Cl)c3[O-])CC2)cc1	ZINC000012852497	195155169	/nfs/dbraw/zinc/15/51/69/195155169.db2.gz	SPNCTYVZAILYHG-UHFFFAOYSA-N	-2	1	489.377	3.088	50	10		JGCAML
O=C([O-])c1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1	ZINC000096221200	569738650	/nfs/dbraw/zinc/73/86/50/569738650.db2.gz	VQBDICKRXOZSAK-CYBMUJFWSA-N	-2	1	476.393	3.422	50	10	biogenic	JGCAML
CC(=O)Nc1ccc(N=Nc2c(O)c3ccc(S(=O)(=O)[O-])cc3cc2S(=O)(=O)[O-])cc1	ZINC000257347240	570152084	/nfs/dbraw/zinc/15/20/84/570152084.db2.gz	BCHLQGHKTNGLNI-UHFFFAOYSA-N	-2	1	465.465	3.413	50	10		JGCAML
CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3cc(Cl)cc(Br)c3[O-])C2=O)cc1	ZINC000006492055	554546354	/nfs/dbraw/zinc/54/63/54/554546354.db2.gz	XAVLFTXWTXEZPS-ZSOIEALJSA-N	-2	1	465.687	3.446	50	10		JGCAML
Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)o1	ZINC000009667908	555381349	/nfs/dbraw/zinc/38/13/49/555381349.db2.gz	XPKBKUNDVONUIS-WOJGMQOQSA-N	-2	1	476.466	3.483	50	10		JGCAML
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2c([O-])c(Cl)cc(Cl)c2[O-])CC1	ZINC000012773741	195119411	/nfs/dbraw/zinc/11/94/11/195119411.db2.gz	OBYOHOKXSCOCDX-UHFFFAOYSA-N	-2	1	476.338	3.128	50	10		JGCAML
CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O	ZINC000008871926	554767848	/nfs/dbraw/zinc/76/78/48/554767848.db2.gz	OAHBPJDICLGKSG-INIZCTEOSA-N	-2	1	490.412	3.268	50	10		JGCAML
COc1ccccc1[N-]S(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1	ZINC000015723128	555958020	/nfs/dbraw/zinc/95/80/20/555958020.db2.gz	UVZVSIQAWMULNM-CYVLTUHYSA-N	-2	1	492.513	3.075	50	10		JGCAML
O=C([O-])c1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1	ZINC000096221199	569738664	/nfs/dbraw/zinc/73/86/64/569738664.db2.gz	VQBDICKRXOZSAK-ZDUSSCGKSA-N	-2	1	476.393	3.422	50	10	biogenic	JGCAML
O=C([O-])c1ccc(COc2c(Cl)cc(C=C3C(=O)[N-]C(=S)NC3=O)cc2Cl)cc1	ZINC000001201877	194068804	/nfs/dbraw/zinc/06/88/04/194068804.db2.gz	UHMRUFGPYVFRHJ-UHFFFAOYSA-N	-2	1	451.287	3.185	50	10		JGCAML
O=C1C=C(S(=O)(=O)[O-])C=C2C=C(S(=O)(=O)[O-])C(=NNc3ccc([N+](=O)[O-])cc3)C(O)=C12	ZINC000012359979	555956864	/nfs/dbraw/zinc/95/68/64/555956864.db2.gz	UFCRMQZBTRPTQR-ISLYRVAYSA-N	-2	1	469.409	3.068	50	10		JGCAML
O=C1c2c([O-])cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1ccc([N+](=O)[O-])cc1	ZINC000012359979	555956868	/nfs/dbraw/zinc/95/68/68/555956868.db2.gz	UFCRMQZBTRPTQR-ISLYRVAYSA-N	-3	1	469.409	3.068	50	10		JGCAML
COc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1	ZINC000001135079	194041589	/nfs/dbraw/zinc/04/15/89/194041589.db2.gz	RAKQIXZMEONPSE-UHFFFAOYSA-N	-2	1	491.319	3.490	50	10		JGCAML
COc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1	ZINC000001135079	194041590	/nfs/dbraw/zinc/04/15/90/194041590.db2.gz	RAKQIXZMEONPSE-UHFFFAOYSA-N	-2	1	491.319	3.490	50	10		JGCAML
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1	ZINC000001135079	194041593	/nfs/dbraw/zinc/04/15/93/194041593.db2.gz	RAKQIXZMEONPSE-UHFFFAOYSA-N	-2	1	491.319	3.490	50	10		JGCAML
Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000002978881	526091646	/nfs/dbraw/zinc/09/16/46/526091646.db2.gz	JQIGYUULGQKILM-UDWIEESQSA-N	-2	1	489.509	3.322	50	10		JGCAML
CC(=O)Nc1ccc(NN=C2C(S(=O)(=O)[O-])=CC3=CC(S(=O)(=O)[O-])=CC(=O)C3=C2O)c(C)c1	ZINC000025558254	556220247	/nfs/dbraw/zinc/22/02/47/556220247.db2.gz	GTMLKICRGPHDLC-QURGRASLSA-N	-2	1	495.491	3.427	50	10		JGCAML
CC(=O)Nc1ccc(NN=C2C(=O)c3c([O-])cc(S(=O)(=O)[O-])cc3C=C2S(=O)(=O)[O-])c(C)c1	ZINC000025558254	556220250	/nfs/dbraw/zinc/22/02/50/556220250.db2.gz	GTMLKICRGPHDLC-QURGRASLSA-N	-3	1	495.491	3.427	50	10		JGCAML
O=C([O-])c1ccc(COc2ccc(Br)cc2/C=C2/C(=O)[N-]C(=S)NC2=O)cc1	ZINC000020030289	555605218	/nfs/dbraw/zinc/60/52/18/555605218.db2.gz	OZMYVYGBAUTESX-UHFFFAOYSA-N	-2	1	461.293	3.481	50	10		JGCAML
O=C([O-])c1ccc(COc2ccc(Br)cc2/C=C2\C(=O)[N-]C(=S)NC2=O)cc1	ZINC000020030289	555605220	/nfs/dbraw/zinc/60/52/20/555605220.db2.gz	OZMYVYGBAUTESX-UHFFFAOYSA-N	-2	1	461.293	3.481	50	10		JGCAML
O=C([O-])c1ccc(COc2ccc(Br)cc2C=C2C(=O)[N-]C(=S)NC2=O)cc1	ZINC000020030289	555605222	/nfs/dbraw/zinc/60/52/22/555605222.db2.gz	OZMYVYGBAUTESX-UHFFFAOYSA-N	-2	1	461.293	3.481	50	10		JGCAML