smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)C[C@@H]1CN2	ZINC000003870062	194365606	/nfs/dbraw/zinc/36/56/06/194365606.db2.gz	QYNUQALWYRSVHF-QWHCGFSZSA-N	-2	1	457.447	-0.522	10	0	in-vitro	JBAEML
Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)C[C@H]1CN2	ZINC000004228244	527560205	/nfs/dbraw/zinc/56/02/05/527560205.db2.gz	QYNUQALWYRSVHF-CHWSQXEVSA-N	-2	1	457.447	-0.522	10	0	endogenous,in-man	JBAEML
Nc1nc2c(c(=O)[nH]1)N[C@H](CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000004228247	571686334	/nfs/dbraw/zinc/68/63/34/571686334.db2.gz	AUFGTPPARQZWDO-AAEUAGOBSA-N	-2	1	473.446	-0.731	10	0	endogenous,in-man	JBAEML
N=CN1c2c(nc(N)[nH]c2=O)NC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000004228293	571686085	/nfs/dbraw/zinc/68/60/85/571686085.db2.gz	YCWUVLPMLLBDCU-OLZOCXBDSA-N	-2	1	472.462	-0.280	10	0	endogenous,in-man	JBAEML
Nc1nc2c(c(=O)[nH]1)N1C(=O)N(c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)C[C@H]1CN2	ZINC000004650688	562933529	/nfs/dbraw/zinc/93/35/29/562933529.db2.gz	JSNFRYBHBVDHSG-VXGBXAGGSA-N	-2	1	471.430	-0.359	10	0		JBAEML
Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)C[C@@H]1CN2	ZINC000004654260	194393469	/nfs/dbraw/zinc/39/34/69/194393469.db2.gz	QYNUQALWYRSVHF-STQMWFEESA-N	-2	1	457.447	-0.522	10	0	biogenic,investigational	JBAEML
Nc1nc2c(c(=O)[nH]1)N1C(=O)N(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)C[C@H]1CN2	ZINC000004654270	562933568	/nfs/dbraw/zinc/93/35/68/562933568.db2.gz	JSNFRYBHBVDHSG-NEPJUHHUSA-N	-2	1	471.430	-0.359	10	0	in-vitro	JBAEML
Nc1nc2c(c(=O)[nH]1)N1C(=O)N(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)C[C@@H]1CN2	ZINC000004654271	562933552	/nfs/dbraw/zinc/93/35/52/562933552.db2.gz	JSNFRYBHBVDHSG-RYUDHWBXSA-N	-2	1	471.430	-0.359	10	0		JBAEML
Nc1nc2c(c(=O)[nH]1)N[C@@H](CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008536462	571692661	/nfs/dbraw/zinc/69/26/61/571692661.db2.gz	AUFGTPPARQZWDO-YPMHNXCESA-N	-2	1	473.446	-0.731	10	0	endogenous,in-man	JBAEML
N=CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000008551213	560209186	/nfs/dbraw/zinc/20/91/86/560209186.db2.gz	YCWUVLPMLLBDCU-STQMWFEESA-N	-2	1	472.462	-0.280	10	0	endogenous,in-vitro	JBAEML
O=c1ccn([C@H]2CC[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O2)c(=O)[nH]1	ZINC000013533757	562972436	/nfs/dbraw/zinc/97/24/36/562972436.db2.gz	OTXOHOIOFJSIFX-POYBYMJQSA-N	-3	1	452.142	-0.443	10	0		JBAEML
O=c1ccn([C@H]2CC[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O2)c(=O)[nH]1	ZINC000013533757	562972434	/nfs/dbraw/zinc/97/24/34/562972434.db2.gz	OTXOHOIOFJSIFX-POYBYMJQSA-N	-3	1	452.142	-0.443	10	0		JBAEML
Nc1nc(=O)n([C@@H]2CS[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)O2)cc1F	ZINC000013588932	562977865	/nfs/dbraw/zinc/97/78/65/562977865.db2.gz	WIEOLFZNMKSGEX-NTSWFWBYSA-N	-3	1	487.188	-0.104	10	0	in-vitro	JBAEML
Nc1nc(=O)n([C@@H]2CS[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)O2)cc1F	ZINC000013588932	562977864	/nfs/dbraw/zinc/97/78/64/562977864.db2.gz	WIEOLFZNMKSGEX-NTSWFWBYSA-N	-3	1	487.188	-0.104	10	0	in-vitro	JBAEML
Nc1nc2c(ncn2COCCO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)c(=O)[nH]1	ZINC000013649795	562981015	/nfs/dbraw/zinc/98/10/15/562981015.db2.gz	AYWLSIKEOSXJLA-UHFFFAOYSA-N	-3	1	465.145	-0.981	10	0	in-vitro	JBAEML
Nc1nc2c(ncn2COCCO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)c(=O)[nH]1	ZINC000013649795	562981014	/nfs/dbraw/zinc/98/10/14/562981014.db2.gz	AYWLSIKEOSXJLA-UHFFFAOYSA-N	-3	1	465.145	-0.981	10	0	in-vitro	JBAEML
CSc1nc2c(ncn2[C@@H]2[C@H]3C[C@@]3(CO[P@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000013978086	555666571	/nfs/dbraw/zinc/66/65/71/555666571.db2.gz	WJDVSMBTIILRAJ-XEMBYONJSA-N	-2	1	483.336	-0.361	10	0	in-vitro	JBAEML
CSc1nc2c(ncn2[C@@H]2[C@H]3C[C@@]3(CO[P@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000013978086	555666569	/nfs/dbraw/zinc/66/65/69/555666569.db2.gz	WJDVSMBTIILRAJ-XEMBYONJSA-N	-2	1	483.336	-0.361	10	0	in-vitro	JBAEML
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CC[P@](=O)([O-])O)C(=O)[O-])cc1	ZINC000028763232	563078362	/nfs/dbraw/zinc/07/83/62/563078362.db2.gz	WSHCJNSZXLKWSM-ZDUSSCGKSA-N	-2	1	490.417	-0.029	10	0		JBAEML
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CC[P@](=O)([O-])O)C(=O)[O-])cc1	ZINC000028763233	563078405	/nfs/dbraw/zinc/07/84/05/563078405.db2.gz	WSHCJNSZXLKWSM-CYBMUJFWSA-N	-2	1	490.417	-0.029	10	0		JBAEML
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CC[P@](=O)([O-])O)C(=O)[O-])cc3)cnc2n1	ZINC000028764057	563078449	/nfs/dbraw/zinc/07/84/49/563078449.db2.gz	DIKMWUBVYMCSJH-LBPRGKRZSA-N	-2	1	476.390	-0.053	10	0		JBAEML
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](CC[P@](=O)([O-])O)C(=O)[O-])cc3)cnc2n1	ZINC000028764059	563078508	/nfs/dbraw/zinc/07/85/08/563078508.db2.gz	DIKMWUBVYMCSJH-GFCCVEGCSA-N	-2	1	476.390	-0.053	10	0		JBAEML
CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000029123655	563094282	/nfs/dbraw/zinc/09/42/82/563094282.db2.gz	MPMKLCJBYXJDSM-RPZXMPESSA-N	-2	1	480.518	-0.658	10	0		JBAEML
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000029123722	563094354	/nfs/dbraw/zinc/09/43/54/563094354.db2.gz	ZEDFYFVAXSGTGU-RPZXMPESSA-N	-2	1	480.518	-0.658	10	0		JBAEML
Nc1ccn([C@@H]2CC[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)O2)c(=O)n1	ZINC000032016993	563109340	/nfs/dbraw/zinc/10/93/40/563109340.db2.gz	ARLKCWCREKRROD-SVRRBLITSA-N	-3	1	451.158	-0.154	10	0		JBAEML
Nc1ccn([C@@H]2CC[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)O2)c(=O)n1	ZINC000032016993	563109339	/nfs/dbraw/zinc/10/93/39/563109339.db2.gz	ARLKCWCREKRROD-SVRRBLITSA-N	-3	1	451.158	-0.154	10	0		JBAEML
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])C[P@@](=O)([O-])O[P@](=O)([O-])O)O1	ZINC000034624495	563114040	/nfs/dbraw/zinc/11/40/40/563114040.db2.gz	XETARULVTCYJAN-XLPZGREQSA-N	-3	1	489.211	-0.489	10	0	in-vivo	JBAEML
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])C[P@@](=O)([O-])O[P@@](=O)([O-])O)O1	ZINC000034624495	563114039	/nfs/dbraw/zinc/11/40/39/563114039.db2.gz	XETARULVTCYJAN-XLPZGREQSA-N	-3	1	489.211	-0.489	10	0	in-vivo	JBAEML
CSc1nc2c(ncn2[C@H]2[C@H]3C[C@@]3(CO[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000078937804	569706786	/nfs/dbraw/zinc/70/67/86/569706786.db2.gz	WJDVSMBTIILRAJ-AEKZPPTQSA-N	-2	1	483.336	-0.361	10	0	in-vitro	JBAEML
CSc1nc2c(ncn2[C@H]2[C@H]3C[C@@]3(CO[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000078937804	569706784	/nfs/dbraw/zinc/70/67/84/569706784.db2.gz	WJDVSMBTIILRAJ-AEKZPPTQSA-N	-2	1	483.336	-0.361	10	0	in-vitro	JBAEML