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)CO[P@](=O)([O-])O)c1[nH]c(=O)[nH]c(=O)c1N2	ZINC000003869909	560190544	/nfs/dbraw/zinc/19/05/44/560190544.db2.gz	YTNIXZGTHTVJBW-YRGRVCCFSA-N	-1	2	458.364	-0.933	1	0	in-vitro,metabolite	JBAFLM
Cc1cc2c(cc1C)N(C[C@@H](O)[C@@H](O)[C@H](O)CO[P@@](=O)([O-])O)c1[nH]c(=O)[nH]c(=O)c1N2	ZINC000003869909	560190543	/nfs/dbraw/zinc/19/05/43/560190543.db2.gz	YTNIXZGTHTVJBW-YRGRVCCFSA-N	-1	2	458.364	-0.933	1	0	in-vitro,metabolite	JBAFLM
Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=[NH2+]	ZINC000004228294	574412245	/nfs/dbraw/zinc/41/22/45/574412245.db2.gz	YCWUVLPMLLBDCU-CHWSQXEVSA-N	-1	2	472.462	-0.280	1	0	endogenous,in-man	JBAFLM
C[C@H](NC(=O)[N-]S(=O)(=O)c1ccc(F)cc1)C(=O)NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000013471965	562965758	/nfs/dbraw/zinc/96/57/58/562965758.db2.gz	XTYPAMGFYOCXFG-NHYWBVRUSA-N	-1	2	498.493	-0.756	1	0		JBAFLM
C[C@H](NC(=O)[N-]S(=O)(=O)c1ccc(F)cc1)C(=O)NCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000013471965	562965757	/nfs/dbraw/zinc/96/57/57/562965757.db2.gz	XTYPAMGFYOCXFG-NHYWBVRUSA-N	-1	2	498.493	-0.756	1	0		JBAFLM
O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)CCNC(=O)CCNC(=O)[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000013471966	562965729	/nfs/dbraw/zinc/96/57/29/562965729.db2.gz	JQVJWBHCOVRQMO-HNNXBMFYSA-N	-1	2	498.493	-0.755	1	0		JBAFLM
O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)CCNC(=O)CCNC(=O)[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000013471966	562965728	/nfs/dbraw/zinc/96/57/28/562965728.db2.gz	JQVJWBHCOVRQMO-HNNXBMFYSA-N	-1	2	498.493	-0.755	1	0		JBAFLM
Cc1ccccc1S(=O)(=O)[N-]C(=O)NCC(=O)NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000013471968	562965753	/nfs/dbraw/zinc/96/57/53/562965753.db2.gz	IZYGGZOINKCFMQ-AWEZNQCLSA-N	-1	2	480.503	-0.976	1	0		JBAFLM
Cc1ccccc1S(=O)(=O)[N-]C(=O)NCC(=O)NCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000013471968	562965751	/nfs/dbraw/zinc/96/57/51/562965751.db2.gz	IZYGGZOINKCFMQ-AWEZNQCLSA-N	-1	2	480.503	-0.976	1	0		JBAFLM
Cc1ccccc1S(=O)(=O)[N-]C(=O)N[C@@H](C)C(=O)NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000013471969	562965781	/nfs/dbraw/zinc/96/57/81/562965781.db2.gz	BPWWJLAJXGRDIM-ZFWWWQNUSA-N	-1	2	494.530	-0.587	1	0		JBAFLM
Cc1ccccc1S(=O)(=O)[N-]C(=O)N[C@@H](C)C(=O)NCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000013471969	562965780	/nfs/dbraw/zinc/96/57/80/562965780.db2.gz	BPWWJLAJXGRDIM-ZFWWWQNUSA-N	-1	2	494.530	-0.587	1	0		JBAFLM
Cc1ccccc1S(=O)(=O)[N-]C(=O)NCCC(=O)NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000013471970	562965717	/nfs/dbraw/zinc/96/57/17/562965717.db2.gz	FMVHVBIRMKHJQQ-HNNXBMFYSA-N	-1	2	494.530	-0.585	1	0		JBAFLM
Cc1ccccc1S(=O)(=O)[N-]C(=O)NCCC(=O)NCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000013471970	562965716	/nfs/dbraw/zinc/96/57/16/562965716.db2.gz	FMVHVBIRMKHJQQ-HNNXBMFYSA-N	-1	2	494.530	-0.585	1	0		JBAFLM
Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=[NH2+]	ZINC000013539058	574413323	/nfs/dbraw/zinc/41/33/23/574413323.db2.gz	YCWUVLPMLLBDCU-QWHCGFSZSA-N	-1	2	472.462	-0.280	1	0	endogenous,in-vitro	JBAFLM
Nc1nc(N)c2c([nH+]1)NC(=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C2	ZINC000027104056	563040125	/nfs/dbraw/zinc/04/01/25/563040125.db2.gz	QWIJVTZSPPMNFV-GWCFXTLKSA-N	-1	2	457.447	-0.088	1	0		JBAFLM
Nc1nc(N)c2c([nH+]1)NC(=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C2	ZINC000027104061	563040111	/nfs/dbraw/zinc/04/01/11/563040111.db2.gz	QWIJVTZSPPMNFV-MFKMUULPSA-N	-1	2	457.447	-0.088	1	0		JBAFLM
Nc1nc(N)c2c([nH+]1)NC(=O)[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)C2	ZINC000027104064	563040135	/nfs/dbraw/zinc/04/01/35/563040135.db2.gz	QWIJVTZSPPMNFV-GXFFZTMASA-N	-1	2	457.447	-0.088	1	0		JBAFLM
Nc1nc(N)c2c([nH+]1)NC(=O)[C@@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)C2	ZINC000027104069	563040145	/nfs/dbraw/zinc/04/01/45/563040145.db2.gz	QWIJVTZSPPMNFV-ZWNOBZJWSA-N	-1	2	457.447	-0.088	1	0		JBAFLM
CN(C[C@@H]1Cc2c(N)nc(N)[nH+]c2NC1=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027105524	563040235	/nfs/dbraw/zinc/04/02/35/563040235.db2.gz	AAJYDTUUYILICS-FZMZJTMJSA-N	-1	2	471.474	-0.064	1	0		JBAFLM
CN(C[C@H]1Cc2c(N)nc(N)[nH+]c2NC1=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027105527	563040228	/nfs/dbraw/zinc/04/02/28/563040228.db2.gz	AAJYDTUUYILICS-RISCZKNCSA-N	-1	2	471.474	-0.064	1	0		JBAFLM
O=C(NCCCC(O)(P(=O)([O-])O)[P@](=O)([O-])O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1	ZINC000027190339	563040942	/nfs/dbraw/zinc/04/09/42/563040942.db2.gz	OVXYGZIWIVQKBL-GJZGRUSLSA-N	-1	2	493.390	-0.636	1	0		JBAFLM
O=C(NCCCC(O)(P(=O)([O-])O)[P@@](=O)([O-])O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1	ZINC000027190339	563040940	/nfs/dbraw/zinc/04/09/40/563040940.db2.gz	OVXYGZIWIVQKBL-GJZGRUSLSA-N	-1	2	493.390	-0.636	1	0		JBAFLM
CN1CCN(Cc2cn([C@@H]3C[C@@H](O)[C@@H](CO[P@](=O)([O-])O)O3)c(=O)[nH]c2=O)c2ccccc21	ZINC000027758608	581095559	/nfs/dbraw/zinc/09/55/59/581095559.db2.gz	JNENMSJSFPZKHO-ZACQAIPSSA-N	-1	2	468.403	-0.249	1	0		JBAFLM
CN1CCN(Cc2cn([C@@H]3C[C@@H](O)[C@@H](CO[P@@](=O)([O-])O)O3)c(=O)[nH]c2=O)c2ccccc21	ZINC000027758608	581095558	/nfs/dbraw/zinc/09/55/58/581095558.db2.gz	JNENMSJSFPZKHO-ZACQAIPSSA-N	-1	2	468.403	-0.249	1	0		JBAFLM
O=C(Nc1ccc(F)cc1)Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000029135616	563098131	/nfs/dbraw/zinc/09/81/31/563098131.db2.gz	KGPOTWNZIKRANN-FMKGYKFTSA-N	-1	2	460.311	-0.245	1	0		JBAFLM
O=C(Nc1ccc(F)cc1)Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000029135616	563098130	/nfs/dbraw/zinc/09/81/30/563098130.db2.gz	KGPOTWNZIKRANN-FMKGYKFTSA-N	-1	2	460.311	-0.245	1	0		JBAFLM
Nc1nc(SCC[C@@H]2COCCO2)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000045300063	563185470	/nfs/dbraw/zinc/18/54/70/563185470.db2.gz	PAUAYYXJYVCUHF-NENBDWHOSA-N	-1	2	493.435	-0.965	1	0		JBAFLM
Nc1nc(SCC[C@@H]2COCCO2)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000045300063	563185468	/nfs/dbraw/zinc/18/54/68/563185468.db2.gz	PAUAYYXJYVCUHF-NENBDWHOSA-N	-1	2	493.435	-0.965	1	0		JBAFLM
Nc1nc(SCC[C@H]2COCCO2)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000045300065	563185493	/nfs/dbraw/zinc/18/54/93/563185493.db2.gz	PAUAYYXJYVCUHF-OPYVMVOTSA-N	-1	2	493.435	-0.965	1	0		JBAFLM
Nc1nc(SCC[C@H]2COCCO2)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000045300065	563185492	/nfs/dbraw/zinc/18/54/92/563185492.db2.gz	PAUAYYXJYVCUHF-OPYVMVOTSA-N	-1	2	493.435	-0.965	1	0		JBAFLM
Nc1ncnc2c1nc(NCc1ccccc1)n2[C@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000048998143	563196543	/nfs/dbraw/zinc/19/65/43/563196543.db2.gz	HSLKBHZNNBHDSE-VSBTWAGUSA-N	-1	2	452.364	-0.251	1	0		JBAFLM
Nc1ncnc2c1nc(NCc1ccccc1)n2[C@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000048998143	563196541	/nfs/dbraw/zinc/19/65/41/563196541.db2.gz	HSLKBHZNNBHDSE-VSBTWAGUSA-N	-1	2	452.364	-0.251	1	0		JBAFLM
Nc1ncnc2c1nc(NCc1ccccc1)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000048998144	563196608	/nfs/dbraw/zinc/19/66/08/563196608.db2.gz	HSLKBHZNNBHDSE-XNIJJKJLSA-N	-1	2	452.364	-0.251	1	0		JBAFLM
Nc1ncnc2c1nc(NCc1ccccc1)n2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000048998144	563196607	/nfs/dbraw/zinc/19/66/07/563196607.db2.gz	HSLKBHZNNBHDSE-XNIJJKJLSA-N	-1	2	452.364	-0.251	1	0		JBAFLM
O=c1[nH]cnc2c1nc(Sc1ccccc1)n2[C@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000048998217	563196556	/nfs/dbraw/zinc/19/65/56/563196556.db2.gz	BUCZHTJKMXKVFU-CGEWXTDFSA-N	-1	2	456.373	-0.001	1	0		JBAFLM
O=c1[nH]cnc2c1nc(Sc1ccccc1)n2[C@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000048998217	563196554	/nfs/dbraw/zinc/19/65/54/563196554.db2.gz	BUCZHTJKMXKVFU-CGEWXTDFSA-N	-1	2	456.373	-0.001	1	0		JBAFLM
O=c1[nH]cnc2c1nc(Sc1ccccc1)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000048998218	563196622	/nfs/dbraw/zinc/19/66/22/563196622.db2.gz	BUCZHTJKMXKVFU-SDBHATRESA-N	-1	2	456.373	-0.001	1	0		JBAFLM
O=c1[nH]cnc2c1nc(Sc1ccccc1)n2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000048998218	563196621	/nfs/dbraw/zinc/19/66/21/563196621.db2.gz	BUCZHTJKMXKVFU-SDBHATRESA-N	-1	2	456.373	-0.001	1	0		JBAFLM
O=c1[nH]cnc2c1nc(NCc1ccccc1)n2[C@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000048998276	563196626	/nfs/dbraw/zinc/19/66/26/563196626.db2.gz	OUVRXTXHWQZYKH-VSBTWAGUSA-N	-1	2	453.348	-0.540	1	0		JBAFLM
O=c1[nH]cnc2c1nc(NCc1ccccc1)n2[C@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000048998276	563196625	/nfs/dbraw/zinc/19/66/25/563196625.db2.gz	OUVRXTXHWQZYKH-VSBTWAGUSA-N	-1	2	453.348	-0.540	1	0		JBAFLM
O=c1[nH]cnc2c1nc(NCc1ccccc1)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000048998277	563196591	/nfs/dbraw/zinc/19/65/91/563196591.db2.gz	OUVRXTXHWQZYKH-XNIJJKJLSA-N	-1	2	453.348	-0.540	1	0		JBAFLM
O=c1[nH]cnc2c1nc(NCc1ccccc1)n2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000048998277	563196590	/nfs/dbraw/zinc/19/65/90/563196590.db2.gz	OUVRXTXHWQZYKH-XNIJJKJLSA-N	-1	2	453.348	-0.540	1	0		JBAFLM
O=c1[nH]c(CCc2ccccc2)nc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])O)[C@H](O)[C@@H]1O	ZINC000049020554	563197639	/nfs/dbraw/zinc/19/76/39/563197639.db2.gz	NGMMIDCCHQHJQE-HEWDHTHVSA-N	-1	2	452.360	-0.367	1	0		JBAFLM
O=c1[nH]c(CCc2ccccc2)nc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)([O-])O)[C@H](O)[C@@H]1O	ZINC000049020554	563197638	/nfs/dbraw/zinc/19/76/38/563197638.db2.gz	NGMMIDCCHQHJQE-HEWDHTHVSA-N	-1	2	452.360	-0.367	1	0		JBAFLM
O=c1[nH]c(CCc2ccccc2)nc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)([O-])O)[C@H](O)[C@@H]1O	ZINC000049020557	563197680	/nfs/dbraw/zinc/19/76/80/563197680.db2.gz	NGMMIDCCHQHJQE-FGVQXAILSA-N	-1	2	452.360	-0.367	1	0		JBAFLM
O=c1[nH]c(CCc2ccccc2)nc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)([O-])O)[C@H](O)[C@@H]1O	ZINC000049020557	563197678	/nfs/dbraw/zinc/19/76/78/563197678.db2.gz	NGMMIDCCHQHJQE-FGVQXAILSA-N	-1	2	452.360	-0.367	1	0		JBAFLM
COc1ccc(-c2nc3c(ncn3[C@H]3O[C@@H](CO[P@](=O)([O-])O)[C@H](O)[C@@H]3O)c(=O)[nH]2)cc1	ZINC000049089350	563201925	/nfs/dbraw/zinc/20/19/25/563201925.db2.gz	LJOFJXTYBXRPHY-PYERRIOISA-N	-1	2	454.332	-0.476	1	0		JBAFLM
COc1ccc(-c2nc3c(ncn3[C@H]3O[C@@H](CO[P@@](=O)([O-])O)[C@H](O)[C@@H]3O)c(=O)[nH]2)cc1	ZINC000049089350	563201924	/nfs/dbraw/zinc/20/19/24/563201924.db2.gz	LJOFJXTYBXRPHY-PYERRIOISA-N	-1	2	454.332	-0.476	1	0		JBAFLM
COc1ccc(-c2nc3c(ncn3[C@@H]3O[C@@H](CO[P@](=O)([O-])O)[C@H](O)[C@@H]3O)c(=O)[nH]2)cc1	ZINC000049089351	563201875	/nfs/dbraw/zinc/20/18/75/563201875.db2.gz	LJOFJXTYBXRPHY-HTWFXAOOSA-N	-1	2	454.332	-0.476	1	0		JBAFLM
COc1ccc(-c2nc3c(ncn3[C@@H]3O[C@@H](CO[P@@](=O)([O-])O)[C@H](O)[C@@H]3O)c(=O)[nH]2)cc1	ZINC000049089351	563201874	/nfs/dbraw/zinc/20/18/74/563201874.db2.gz	LJOFJXTYBXRPHY-HTWFXAOOSA-N	-1	2	454.332	-0.476	1	0		JBAFLM
CN(C[C@H]1Cc2c(N)nc(N)[nH+]c2NC1=O)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000058617318	563208498	/nfs/dbraw/zinc/20/84/98/563208498.db2.gz	AAJYDTUUYILICS-BXUZGUMPSA-N	-1	2	471.474	-0.064	1	0		JBAFLM