smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1[nH]cnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000012496134	571694826	/nfs/dbraw/zinc/69/48/26/571694826.db2.gz	JPXZQMKKFWMMGK-CRKDRTNXSA-N	-2	1	428.187	-1.623	1	0	endogenous,in-man	IAAFML
O=c1[nH]cnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000012496134	571694824	/nfs/dbraw/zinc/69/48/24/571694824.db2.gz	JPXZQMKKFWMMGK-CRKDRTNXSA-N	-2	1	428.187	-1.623	1	0	endogenous,in-man	IAAFML
O=c1n(CCCOP(=O)([O-])[O-])c2c([nH]c(=O)[n-]c2=O)n1C[C@H](O)[C@H](O)[C@H](O)CO	ZINC000012501842	562982572	/nfs/dbraw/zinc/98/25/72/562982572.db2.gz	KPHFGOGGKPGLTM-OOZYFLPDSA-N	-3	1	440.302	-4.246	1	0	in-vivo	IAAFML
NS(=O)(=O)c1ccc(C(=O)[N-]C(=O)CNC(=O)CNC(=O)NCCC(=O)[O-])cc1	ZINC000026144675	563028926	/nfs/dbraw/zinc/02/89/26/563028926.db2.gz	WQRZDIYZASTBRQ-UHFFFAOYSA-N	-2	1	429.411	-2.520	1	0		IAAFML
CCCOC(=O)CN(CC[N@@H+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000026834169	563037235	/nfs/dbraw/zinc/03/72/35/563037235.db2.gz	GXLFKBHETGRQMH-UHFFFAOYSA-N	-3	1	435.430	-1.816	1	0		IAAFML
CCCNC(=O)CN(CC[N@@H+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000026834419	563037284	/nfs/dbraw/zinc/03/72/84/563037284.db2.gz	KKADZKRJBLTBSF-UHFFFAOYSA-N	-3	1	434.446	-2.243	1	0		IAAFML
O=C([O-])CN(CC[N@@H+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000027107367	563039879	/nfs/dbraw/zinc/03/98/79/563039879.db2.gz	AOBBBGYEGNXRPX-CHWSQXEVSA-N	-4	1	447.441	-1.373	1	0		IAAFML
O=c1ccn(COCCO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)c(=O)[nH]1	ZINC000031996831	563083913	/nfs/dbraw/zinc/08/39/13/563083913.db2.gz	JUBHTBGOUQPPKQ-UHFFFAOYSA-N	-3	1	426.104	-1.146	1	0		IAAFML
O=c1ccn(COCCO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)c(=O)[nH]1	ZINC000031996831	563083912	/nfs/dbraw/zinc/08/39/12/563083912.db2.gz	JUBHTBGOUQPPKQ-UHFFFAOYSA-N	-3	1	426.104	-1.146	1	0		IAAFML
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])C[P@](=O)([O-])O)[C@H](O)[C@@H]1O	ZINC000032067504	563084145	/nfs/dbraw/zinc/08/41/45/563084145.db2.gz	OLCWZBFDIYXLAA-RYVZHVEOSA-N	-2	1	425.231	-1.635	1	0		IAAFML
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000033505428	563084617	/nfs/dbraw/zinc/08/46/17/563084617.db2.gz	LOLGBDCHBIGJHI-UUOKFMHZSA-N	-2	1	442.218	-2.164	1	0		IAAFML
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000033505428	563084616	/nfs/dbraw/zinc/08/46/16/563084616.db2.gz	LOLGBDCHBIGJHI-UUOKFMHZSA-N	-2	1	442.218	-2.164	1	0		IAAFML
CO[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O)O[C@H]1n1cnc2c1ncnc2N	ZINC000034876241	563088401	/nfs/dbraw/zinc/08/84/01/563088401.db2.gz	MIVZGIBAPZPJHJ-IOSLPCCCSA-N	-2	1	441.230	-1.092	1	0		IAAFML
CO[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O)O[C@H]1n1cnc2c1ncnc2N	ZINC000034876241	563088400	/nfs/dbraw/zinc/08/84/00/563088400.db2.gz	MIVZGIBAPZPJHJ-IOSLPCCCSA-N	-2	1	441.230	-1.092	1	0		IAAFML
CSc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000035033754	563088881	/nfs/dbraw/zinc/08/88/81/563088881.db2.gz	CHRZEXOIDHTZGQ-ZOQUXTDFSA-N	-2	1	434.256	-1.189	1	0		IAAFML
CSc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000035033754	563088880	/nfs/dbraw/zinc/08/88/80/563088880.db2.gz	CHRZEXOIDHTZGQ-ZOQUXTDFSA-N	-2	1	434.256	-1.189	1	0		IAAFML
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000039814204	563099263	/nfs/dbraw/zinc/09/92/63/563099263.db2.gz	HKYTWJOWZTWBQB-AVGNSLFASA-N	-3	1	425.394	-1.344	1	0		IAAFML
Nc1nc2c(c(=O)[n-]1)NC(Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CO2	ZINC000040504732	563104289	/nfs/dbraw/zinc/10/42/89/563104289.db2.gz	RDGQBRHIWMVSEW-JDFRZJQESA-N	-3	1	431.405	-1.113	1	0		IAAFML
Nc1nc2c(c(=O)[n-]1)NC(Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CO2	ZINC000040504740	563104243	/nfs/dbraw/zinc/10/42/43/563104243.db2.gz	RDGQBRHIWMVSEW-RVSPLBMKSA-N	-3	1	431.405	-1.113	1	0		IAAFML
CCCc1cc(=O)n([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000040767062	563106707	/nfs/dbraw/zinc/10/67/07/563106707.db2.gz	LNRVNOYVTJQVGH-QCNRFFRDSA-N	-2	1	446.242	-1.665	1	0		IAAFML
CCCc1cc(=O)n([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000040767062	563106705	/nfs/dbraw/zinc/10/67/05/563106705.db2.gz	LNRVNOYVTJQVGH-QCNRFFRDSA-N	-2	1	446.242	-1.665	1	0		IAAFML
CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(N)=O)C(=O)[O-]	ZINC000040953464	563114276	/nfs/dbraw/zinc/11/42/76/563114276.db2.gz	FJPPEXQVQYMTNX-YVNDNENWSA-N	-2	1	447.445	-3.759	1	0		IAAFML
NC(=O)N[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O)[C@H]1O	ZINC000042921423	563116187	/nfs/dbraw/zinc/11/61/87/563116187.db2.gz	WJKJXUWDLOJPCX-XVFCMESISA-N	-2	1	446.202	-2.942	1	0		IAAFML
NC(=O)N[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@H]1O	ZINC000042921423	563116185	/nfs/dbraw/zinc/11/61/85/563116185.db2.gz	WJKJXUWDLOJPCX-XVFCMESISA-N	-2	1	446.202	-2.942	1	0		IAAFML
Nc1nc2c(ncn2[C@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000048998338	563134998	/nfs/dbraw/zinc/13/49/98/563134998.db2.gz	LOLGBDCHBIGJHI-BDXYJKHTSA-N	-2	1	442.218	-2.164	1	0		IAAFML
Nc1nc2c(ncn2[C@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000048998338	563134997	/nfs/dbraw/zinc/13/49/97/563134997.db2.gz	LOLGBDCHBIGJHI-BDXYJKHTSA-N	-2	1	442.218	-2.164	1	0		IAAFML
CCONc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000049034717	563136137	/nfs/dbraw/zinc/13/61/37/563136137.db2.gz	GIRDCYBYUOKKAL-PEBGCTIMSA-N	-2	1	447.230	-1.548	1	0		IAAFML
CCONc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000049034717	563136135	/nfs/dbraw/zinc/13/61/35/563136135.db2.gz	GIRDCYBYUOKKAL-PEBGCTIMSA-N	-2	1	447.230	-1.548	1	0		IAAFML
CONc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])C[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000049045230	563136580	/nfs/dbraw/zinc/13/65/80/563136580.db2.gz	RFXKVVYUTAADHH-PEBGCTIMSA-N	-2	1	431.231	-1.827	1	0		IAAFML
Nc1nc2c(ncn2[C@H]2C[C@H](O[P@](=O)([O-])C[P@](=O)([O-])O)[C@@H](CO)O2)c(=O)[nH]1	ZINC000049938492	563140733	/nfs/dbraw/zinc/14/07/33/563140733.db2.gz	ZVZSJMNDOXYTME-RRKCRQDMSA-N	-2	1	425.231	-1.313	1	0		IAAFML
Nc1nc2c(c(=O)[n-]1)NC(Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CO2	ZINC000058529459	563144002	/nfs/dbraw/zinc/14/40/02/563144002.db2.gz	RDGQBRHIWMVSEW-HACGYAERSA-N	-3	1	431.405	-1.113	1	0		IAAFML
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O)C[C@H]2O)c(=O)[nH]1	ZINC000058592854	563145713	/nfs/dbraw/zinc/14/57/13/563145713.db2.gz	AFRRCAVTNNWPLE-OBXARNEKSA-N	-2	1	427.203	-1.424	1	0		IAAFML
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O)C[C@H]2O)c(=O)[nH]1	ZINC000058592854	563145712	/nfs/dbraw/zinc/14/57/12/563145712.db2.gz	AFRRCAVTNNWPLE-OBXARNEKSA-N	-2	1	427.203	-1.424	1	0		IAAFML
[NH3+][C@@H](CCC(=O)N[C@@H](CO[P@](=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000064559510	563156122	/nfs/dbraw/zinc/15/61/22/563156122.db2.gz	NVJGDSCHHZREMA-FXQIFTODSA-N	-4	1	444.286	-1.801	1	0		IAAFML
[NH3+][C@@H](CCC(=O)N[C@@H](CO[P@](=O)([O-])N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000073168864	563169786	/nfs/dbraw/zinc/16/97/86/563169786.db2.gz	KSAFNYJPIDGLBS-FXQIFTODSA-N	-4	1	443.302	-2.228	1	0	in-vitro	IAAFML