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-])CNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NCC(=O)[O-])ccc1-2	ZINC000001814192	194145158	/nfs/dbraw/zinc/14/51/58/194145158.db2.gz	WWRVMJRPZWKRBR-UHFFFAOYSA-N	-2	0	454.438	-0.376	50	0		JBAARL
CN1c2c(=O)nc(N)[nH]c2NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000002005305	194156283	/nfs/dbraw/zinc/15/62/83/194156283.db2.gz	ZNOVTXRBGFNYRX-STQMWFEESA-N	-2	0	459.463	-0.258	50	0	biogenic,fda	JBAARL
CN1c2c(=O)nc(N)[nH]c2NC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000002572666	194162112	/nfs/dbraw/zinc/16/21/12/194162112.db2.gz	ZNOVTXRBGFNYRX-OLZOCXBDSA-N	-2	0	459.463	-0.258	50	0	world	JBAARL
CN1c2c(=O)nc(N)[nH]c2NC[C@@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000004228266	194385465	/nfs/dbraw/zinc/38/54/65/194385465.db2.gz	ZNOVTXRBGFNYRX-QWHCGFSZSA-N	-2	0	459.463	-0.258	50	0	endogenous,world	JBAARL
CN1c2c(=O)nc(N)[nH]c2NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000004228267	524031754	/nfs/dbraw/zinc/03/17/54/524031754.db2.gz	ZNOVTXRBGFNYRX-CHWSQXEVSA-N	-2	0	459.463	-0.258	50	0	endogenous,world	JBAARL
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1	ZINC000008215662	554564082	/nfs/dbraw/zinc/56/40/82/554564082.db2.gz	SUYVUBYJARFZHO-RRKCRQDMSA-N	-4	0	491.183	-0.600	50	0	endogenous,in-man	JBAARL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000008215959	554564207	/nfs/dbraw/zinc/56/42/07/554564207.db2.gz	NHVNXKFIZYSCEB-XLPZGREQSA-N	-4	0	482.168	-0.751	50	0	endogenous,in-man	JBAARL
O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1	ZINC000008217141	554564311	/nfs/dbraw/zinc/56/43/11/554564311.db2.gz	UFJPAQSLHAGEBL-RRKCRQDMSA-N	-4	0	492.167	-0.476	50	0	endogenous,in-man	JBAARL
Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1	ZINC000008664605	569592670	/nfs/dbraw/zinc/59/26/70/569592670.db2.gz	SUYVUBYJARFZHO-XVMARJQXSA-N	-4	0	491.183	-0.600	50	0		JBAARL
Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC2)cc1	ZINC000008918256	554814572	/nfs/dbraw/zinc/81/45/72/554814572.db2.gz	MZYKLIGFSKECTH-BBRMVZONSA-N	-2	0	469.516	-0.055	50	0	biogenic	JBAARL
Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O	ZINC000009212425	554982925	/nfs/dbraw/zinc/98/29/25/554982925.db2.gz	VVIAGPKUTFNRDU-QWHCGFSZSA-N	-2	0	473.446	-0.731	50	0	endogenous,world	JBAARL
Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O	ZINC000009212426	554982962	/nfs/dbraw/zinc/98/29/62/554982962.db2.gz	VVIAGPKUTFNRDU-CHWSQXEVSA-N	-2	0	473.446	-0.731	50	0	endogenous,world	JBAARL
Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O	ZINC000009212427	554983272	/nfs/dbraw/zinc/98/32/72/554983272.db2.gz	VVIAGPKUTFNRDU-STQMWFEESA-N	-2	0	473.446	-0.731	50	0	endogenous,fda	JBAARL
Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O	ZINC000009212428	554983280	/nfs/dbraw/zinc/98/32/80/554983280.db2.gz	VVIAGPKUTFNRDU-OLZOCXBDSA-N	-2	0	473.446	-0.731	50	0	endogenous,fda	JBAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])C[C@@H]1O	ZINC000012501218	527575845	/nfs/dbraw/zinc/57/58/45/527575845.db2.gz	NLIHPCYXRYQPSD-JFWOZONXSA-N	-4	0	491.183	-0.600	50	0		JBAARL
Nc1ccn([C@H]2CC[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)n1	ZINC000013516800	555485395	/nfs/dbraw/zinc/48/53/95/555485395.db2.gz	ARLKCWCREKRROD-POYBYMJQSA-N	-4	0	451.158	-0.154	50	0	in-vivo	JBAARL
Nc1nc2c(ncn2[C@H]2CC[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1	ZINC000013516810	555485457	/nfs/dbraw/zinc/48/54/57/555485457.db2.gz	HDRRAMINWIWTNU-NTSWFWBYSA-N	-4	0	491.183	-0.277	50	0	in-vitro	JBAARL
Cc1cn([C@H]2CC[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000013519271	555485602	/nfs/dbraw/zinc/48/56/02/555485602.db2.gz	URGJWIFLBWJRMF-JGVFFNPUSA-N	-4	0	466.169	-0.134	50	0	in-vitro	JBAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])C[C@H]1O	ZINC000013540909	555489299	/nfs/dbraw/zinc/48/92/99/555489299.db2.gz	NLIHPCYXRYQPSD-BAJZRUMYSA-N	-4	0	491.183	-0.600	50	0	in-vivo	JBAARL
O=C([O-])[C@H]1O[C@@H](Oc2c(=O)c3c(O)cc([O-])cc3oc2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000031155995	569602453	/nfs/dbraw/zinc/60/24/53/569602453.db2.gz	FNTJVYCFNVUBOL-ZUGPOPFOSA-N	-3	0	462.363	-0.152	50	0	in-vitro,metabolite	JBAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OS(=O)(=O)[O-])[C@H]2O[P@](=O)([O-])O[C@H]21	ZINC000039322404	569809408	/nfs/dbraw/zinc/80/94/08/569809408.db2.gz	BOTWXJFMSRDLBQ-KQYNXXCUSA-N	-3	0	489.252	-0.873	50	0	in-vitro	JBAARL
Cc1nn2c(c1S(=O)(=O)[O-])-n1nc(C)c(S(=O)(=O)[O-])c1-n1nc(C)c(S(=O)(=O)[O-])c1-2	ZINC000096576787	569741560	/nfs/dbraw/zinc/74/15/60/569741560.db2.gz	KQFCIWFSXIMPFI-UHFFFAOYSA-N	-3	0	480.462	-0.778	50	0		JBAARL
CN(C)c1ccc(C(c2c([O-])[nH]c(=S)[nH]c2=O)c2c([O-])[nH]c(=S)[nH]c2=O)cc1Br	ZINC000334161447	570184862	/nfs/dbraw/zinc/18/48/62/570184862.db2.gz	ZLEOLVYMTIPVKH-UHFFFAOYSA-N	-2	0	498.384	-0.107	50	0		JBAARL