smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000002005305	194156287	/nfs/dbraw/zinc/15/62/87/194156287.db2.gz	ZNOVTXRBGFNYRX-STQMWFEESA-N	-2	1	459.463	-0.258	50	0	biogenic,fda	JBAAML
CN1c2c(nc(N)[nH]c2=O)NC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000002572666	194162116	/nfs/dbraw/zinc/16/21/16/194162116.db2.gz	ZNOVTXRBGFNYRX-OLZOCXBDSA-N	-3	1	459.463	-0.258	50	0	world	JBAAML
CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000004228266	194385468	/nfs/dbraw/zinc/38/54/68/194385468.db2.gz	ZNOVTXRBGFNYRX-QWHCGFSZSA-N	-2	1	459.463	-0.258	50	0	endogenous,world	JBAAML
CN1c2c(nc(N)[nH]c2=O)NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000004228267	524031764	/nfs/dbraw/zinc/03/17/64/524031764.db2.gz	ZNOVTXRBGFNYRX-CHWSQXEVSA-N	-2	1	459.463	-0.258	50	0	endogenous,world	JBAAML
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O1	ZINC000008215662	554564090	/nfs/dbraw/zinc/56/40/90/554564090.db2.gz	SUYVUBYJARFZHO-RRKCRQDMSA-N	-3	1	491.183	-0.600	50	0	endogenous,in-man	JBAAML
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O1	ZINC000008215662	554564087	/nfs/dbraw/zinc/56/40/87/554564087.db2.gz	SUYVUBYJARFZHO-RRKCRQDMSA-N	-3	1	491.183	-0.600	50	0	endogenous,in-man	JBAAML
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O2)c(=O)[nH]c1=O	ZINC000008215959	554564213	/nfs/dbraw/zinc/56/42/13/554564213.db2.gz	NHVNXKFIZYSCEB-XLPZGREQSA-N	-3	1	482.168	-0.751	50	0	endogenous,in-man	JBAAML
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O2)c(=O)[nH]c1=O	ZINC000008215959	554564211	/nfs/dbraw/zinc/56/42/11/554564211.db2.gz	NHVNXKFIZYSCEB-XLPZGREQSA-N	-3	1	482.168	-0.751	50	0	endogenous,in-man	JBAAML
O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O1	ZINC000008217141	554564322	/nfs/dbraw/zinc/56/43/22/554564322.db2.gz	UFJPAQSLHAGEBL-RRKCRQDMSA-N	-3	1	492.167	-0.476	50	0	endogenous,in-man	JBAAML
O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O1	ZINC000008217141	554564318	/nfs/dbraw/zinc/56/43/18/554564318.db2.gz	UFJPAQSLHAGEBL-RRKCRQDMSA-N	-3	1	492.167	-0.476	50	0	endogenous,in-man	JBAAML
Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O1	ZINC000008664605	569592672	/nfs/dbraw/zinc/59/26/72/569592672.db2.gz	SUYVUBYJARFZHO-XVMARJQXSA-N	-3	1	491.183	-0.600	50	0		JBAAML
Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O1	ZINC000008664605	569592671	/nfs/dbraw/zinc/59/26/71/569592671.db2.gz	SUYVUBYJARFZHO-XVMARJQXSA-N	-3	1	491.183	-0.600	50	0		JBAAML
Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000009212425	554982927	/nfs/dbraw/zinc/98/29/27/554982927.db2.gz	VVIAGPKUTFNRDU-QWHCGFSZSA-N	-2	1	473.446	-0.731	50	0	endogenous,world	JBAAML
Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000009212426	554982964	/nfs/dbraw/zinc/98/29/64/554982964.db2.gz	VVIAGPKUTFNRDU-CHWSQXEVSA-N	-2	1	473.446	-0.731	50	0	endogenous,world	JBAAML
Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000009212427	554983274	/nfs/dbraw/zinc/98/32/74/554983274.db2.gz	VVIAGPKUTFNRDU-STQMWFEESA-N	-2	1	473.446	-0.731	50	0	endogenous,fda	JBAAML
Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000009212428	554983282	/nfs/dbraw/zinc/98/32/82/554983282.db2.gz	VVIAGPKUTFNRDU-OLZOCXBDSA-N	-2	1	473.446	-0.731	50	0	endogenous,fda	JBAAML
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)C[C@@H]1O	ZINC000012501218	527575857	/nfs/dbraw/zinc/57/58/57/527575857.db2.gz	NLIHPCYXRYQPSD-JFWOZONXSA-N	-3	1	491.183	-0.600	50	0		JBAAML
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)C[C@@H]1O	ZINC000012501218	527575853	/nfs/dbraw/zinc/57/58/53/527575853.db2.gz	NLIHPCYXRYQPSD-JFWOZONXSA-N	-3	1	491.183	-0.600	50	0		JBAAML
Nc1ccn([C@H]2CC[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O2)c(=O)n1	ZINC000013516800	555485402	/nfs/dbraw/zinc/48/54/02/555485402.db2.gz	ARLKCWCREKRROD-POYBYMJQSA-N	-3	1	451.158	-0.154	50	0	in-vivo	JBAAML
Nc1ccn([C@H]2CC[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O2)c(=O)n1	ZINC000013516800	555485400	/nfs/dbraw/zinc/48/54/00/555485400.db2.gz	ARLKCWCREKRROD-POYBYMJQSA-N	-3	1	451.158	-0.154	50	0	in-vivo	JBAAML
Nc1nc2c(ncn2[C@H]2CC[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O2)c(=O)[nH]1	ZINC000013516810	555485461	/nfs/dbraw/zinc/48/54/61/555485461.db2.gz	HDRRAMINWIWTNU-NTSWFWBYSA-N	-3	1	491.183	-0.277	50	0	in-vitro	JBAAML
Nc1nc2c(ncn2[C@H]2CC[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O2)c(=O)[nH]1	ZINC000013516810	555485460	/nfs/dbraw/zinc/48/54/60/555485460.db2.gz	HDRRAMINWIWTNU-NTSWFWBYSA-N	-3	1	491.183	-0.277	50	0	in-vitro	JBAAML
Cc1cn([C@H]2CC[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O2)c(=O)[nH]c1=O	ZINC000013519271	555485605	/nfs/dbraw/zinc/48/56/05/555485605.db2.gz	URGJWIFLBWJRMF-JGVFFNPUSA-N	-3	1	466.169	-0.134	50	0	in-vitro	JBAAML
Cc1cn([C@H]2CC[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O2)c(=O)[nH]c1=O	ZINC000013519271	555485603	/nfs/dbraw/zinc/48/56/03/555485603.db2.gz	URGJWIFLBWJRMF-JGVFFNPUSA-N	-3	1	466.169	-0.134	50	0	in-vitro	JBAAML
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)C[C@H]1O	ZINC000013540909	555489304	/nfs/dbraw/zinc/48/93/04/555489304.db2.gz	NLIHPCYXRYQPSD-BAJZRUMYSA-N	-3	1	491.183	-0.600	50	0	in-vivo	JBAAML
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)C[C@H]1O	ZINC000013540909	555489302	/nfs/dbraw/zinc/48/93/02/555489302.db2.gz	NLIHPCYXRYQPSD-BAJZRUMYSA-N	-3	1	491.183	-0.600	50	0	in-vivo	JBAAML