smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c1[nH]c(=O)[nH]c(=O)c1N2	ZINC000003869906	571684255	/nfs/dbraw/zinc/68/42/55/571684255.db2.gz	YTNIXZGTHTVJBW-SCRDCRAPSA-N	-2	0	458.364	-0.933	10	0	endogenous,in-man	JBAERL
Nc1nc(=O)c2c([nH]1)NC[C@H]1CN(c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)CN21	ZINC000003870062	194365604	/nfs/dbraw/zinc/36/56/04/194365604.db2.gz	QYNUQALWYRSVHF-QWHCGFSZSA-N	-2	0	457.447	-0.522	10	0	in-vitro	JBAERL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])N[C@@H](Cc2ccccc2)C(=O)[O-])[C@@H](O)[C@H]1O	ZINC000004096180	560193794	/nfs/dbraw/zinc/19/37/94/560193794.db2.gz	OXCQKAQOLIIWJO-URQYDQELSA-N	-2	0	494.401	-0.570	10	0	in-vitro	JBAERL
Nc1nc(=O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)CN21	ZINC000004228244	527560193	/nfs/dbraw/zinc/56/01/93/527560193.db2.gz	QYNUQALWYRSVHF-CHWSQXEVSA-N	-2	0	457.447	-0.522	10	0	endogenous,in-man	JBAERL
Nc1nc(=O)c2c([nH]1)NC[C@@H](CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2	ZINC000004228247	571686332	/nfs/dbraw/zinc/68/63/32/571686332.db2.gz	AUFGTPPARQZWDO-AAEUAGOBSA-N	-2	0	473.446	-0.731	10	0	endogenous,in-man	JBAERL
N=CN1c2c(=O)nc(N)[nH]c2NC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000004228293	571686066	/nfs/dbraw/zinc/68/60/66/571686066.db2.gz	YCWUVLPMLLBDCU-OLZOCXBDSA-N	-3	0	472.462	-0.280	10	0	endogenous,in-man	JBAERL
Nc1nc(=O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)C(=O)N21	ZINC000004650688	562933527	/nfs/dbraw/zinc/93/35/27/562933527.db2.gz	JSNFRYBHBVDHSG-VXGBXAGGSA-N	-2	0	471.430	-0.359	10	0		JBAERL
Nc1nc(=O)c2c([nH]1)NC[C@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)CN21	ZINC000004654260	194393467	/nfs/dbraw/zinc/39/34/67/194393467.db2.gz	QYNUQALWYRSVHF-STQMWFEESA-N	-2	0	457.447	-0.522	10	0	biogenic,investigational	JBAERL
Nc1nc(=O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)C(=O)N21	ZINC000004654270	562933567	/nfs/dbraw/zinc/93/35/67/562933567.db2.gz	JSNFRYBHBVDHSG-NEPJUHHUSA-N	-2	0	471.430	-0.359	10	0	in-vitro	JBAERL
Nc1nc(=O)c2c([nH]1)NC[C@H]1CN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)C(=O)N21	ZINC000004654271	562933549	/nfs/dbraw/zinc/93/35/49/562933549.db2.gz	JSNFRYBHBVDHSG-RYUDHWBXSA-N	-2	0	471.430	-0.359	10	0		JBAERL
Nc1nc(=O)c2c([nH]1)NC[C@H](CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2	ZINC000008536462	571692643	/nfs/dbraw/zinc/69/26/43/571692643.db2.gz	AUFGTPPARQZWDO-YPMHNXCESA-N	-2	0	473.446	-0.731	10	0	endogenous,in-man	JBAERL
N=CN1c2c(=O)nc(N)[nH]c2NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000008551213	560209184	/nfs/dbraw/zinc/20/91/84/560209184.db2.gz	YCWUVLPMLLBDCU-STQMWFEESA-N	-2	0	472.462	-0.280	10	0	endogenous,in-vitro	JBAERL
O=c1ccn([C@H]2CC[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1	ZINC000013533757	562972433	/nfs/dbraw/zinc/97/24/33/562972433.db2.gz	OTXOHOIOFJSIFX-POYBYMJQSA-N	-4	0	452.142	-0.443	10	0		JBAERL
Nc1nc(=O)n([C@@H]2CS[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O2)cc1F	ZINC000013588932	562977863	/nfs/dbraw/zinc/97/78/63/562977863.db2.gz	WIEOLFZNMKSGEX-NTSWFWBYSA-N	-4	0	487.188	-0.104	10	0	in-vitro	JBAERL
Nc1nc2c(ncn2COCCO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])c(=O)[nH]1	ZINC000013649795	562981013	/nfs/dbraw/zinc/98/10/13/562981013.db2.gz	AYWLSIKEOSXJLA-UHFFFAOYSA-N	-4	0	465.145	-0.981	10	0	in-vitro	JBAERL
CSc1nc2c(ncn2[C@@H]2[C@H]3C[C@@]3(CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)n1	ZINC000013978086	555666568	/nfs/dbraw/zinc/66/65/68/555666568.db2.gz	WJDVSMBTIILRAJ-XEMBYONJSA-N	-3	0	483.336	-0.361	10	0	in-vitro	JBAERL
O=C([O-])C[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C=CBr)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000027208513	563041898	/nfs/dbraw/zinc/04/18/98/563041898.db2.gz	JDJMOQLTVZVNPL-HFVMFMDWSA-N	-2	0	455.154	-0.163	10	0		JBAERL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CC[P@@](=O)([O-])O)C(=O)[O-])cc1	ZINC000028763232	563078361	/nfs/dbraw/zinc/07/83/61/563078361.db2.gz	WSHCJNSZXLKWSM-ZDUSSCGKSA-N	-2	0	490.417	-0.029	10	0		JBAERL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CC[P@@](=O)([O-])O)C(=O)[O-])cc1	ZINC000028763233	563078403	/nfs/dbraw/zinc/07/84/03/563078403.db2.gz	WSHCJNSZXLKWSM-CYBMUJFWSA-N	-2	0	490.417	-0.029	10	0		JBAERL
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CC[P@@](=O)([O-])O)C(=O)[O-])cc3)cnc2n1	ZINC000028764057	563078448	/nfs/dbraw/zinc/07/84/48/563078448.db2.gz	DIKMWUBVYMCSJH-LBPRGKRZSA-N	-2	0	476.390	-0.053	10	0		JBAERL
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](CC[P@@](=O)([O-])O)C(=O)[O-])cc3)cnc2n1	ZINC000028764059	563078505	/nfs/dbraw/zinc/07/85/05/563078505.db2.gz	DIKMWUBVYMCSJH-GFCCVEGCSA-N	-2	0	476.390	-0.053	10	0		JBAERL
Nc1ccn([C@@H]2CC[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)n1	ZINC000032016993	563109337	/nfs/dbraw/zinc/10/93/37/563109337.db2.gz	ARLKCWCREKRROD-SVRRBLITSA-N	-4	0	451.158	-0.154	10	0		JBAERL
Nc1nc(N)c2nc(CNc3ccc(C(=O)NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1	ZINC000033853829	563111122	/nfs/dbraw/zinc/11/11/22/563111122.db2.gz	HCNFBAQHFZWSOA-ZDUSSCGKSA-N	-2	0	497.472	-0.640	10	0		JBAERL
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])C[P@@](=O)([O-])OP(=O)([O-])[O-])O1	ZINC000034624495	563114038	/nfs/dbraw/zinc/11/40/38/563114038.db2.gz	XETARULVTCYJAN-XLPZGREQSA-N	-4	0	489.211	-0.489	10	0	in-vivo	JBAERL
CC(C)(C)OC(=O)N[C@@H](CCC(=O)N[C@@H](CSCCO)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000077293719	518836451	/nfs/dbraw/zinc/83/64/51/518836451.db2.gz	YQNGPYRJOVQXAD-QWRGUYRKSA-N	-2	0	451.498	-0.844	10	0	in-vitro	JBAERL
CSc1nc2c(ncn2[C@H]2[C@H]3C[C@@]3(CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)n1	ZINC000078937804	569706781	/nfs/dbraw/zinc/70/67/81/569706781.db2.gz	WJDVSMBTIILRAJ-AEKZPPTQSA-N	-3	0	483.336	-0.361	10	0	in-vitro	JBAERL
Cc1nnc(SCC2=C(C(=O)[O-])N[C@@H]([C@H](NC(=O)Cn3cnnn3)C(=O)[O-])SC2)s1	ZINC000103543933	569836123	/nfs/dbraw/zinc/83/61/23/569836123.db2.gz	VBXQTONROIFXAN-WDEREUQCSA-N	-2	0	472.534	-0.804	10	0	in-vitro	JBAERL