smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@H]12	ZINC000008681704	562951276	/nfs/dbraw/zinc/95/12/76/562951276.db2.gz	IWVCMVBTMGNXQD-RIZXEDQZSA-N	-1	0	460.439	-1.244	50	30		JAEARM
Cn1c2nc(N=Nc3c([O-])[nH]c(=O)[nH]c3=O)n(C[C@H](O)COc3ccccc3)c2c(=O)n(C)c1=O	ZINC000009011782	554864338	/nfs/dbraw/zinc/86/43/38/554864338.db2.gz	WXZIYBJKYCEGSW-JTQLQIEISA-N	-1	0	484.429	-1.152	50	30		JAEARM
Cn1c2nc(N=Nc3c([O-])[nH]c(=O)[nH]c3=O)n(C[C@@H](O)COc3ccccc3)c2c(=O)n(C)c1=O	ZINC000009014359	527121455	/nfs/dbraw/zinc/12/14/55/527121455.db2.gz	WXZIYBJKYCEGSW-SNVBAGLBSA-N	-1	0	484.429	-1.152	50	30		JAEARM
Cn1c2nc(N=Nc3c([O-])[nH]c(=O)[nH]c3=O)n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O	ZINC000009110964	527123461	/nfs/dbraw/zinc/12/34/61/527123461.db2.gz	ZWAGEJTYYHXCFH-VIFPVBQESA-N	-1	0	470.402	-2.003	50	30		JAEARM
Cn1c2nc(N=Nc3c([O-])[nH]c(=O)[nH]c3=O)n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O	ZINC000009110965	527123683	/nfs/dbraw/zinc/12/36/83/527123683.db2.gz	ZWAGEJTYYHXCFH-SECBINFHSA-N	-1	0	470.402	-2.003	50	30		JAEARM
COc1ccc(CCn2c(N=Nc3c([O-])[nH]c(=O)[nH]c3=O)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000009292093	523986109	/nfs/dbraw/zinc/98/61/09/523986109.db2.gz	NAKSFZFREFFNSZ-UHFFFAOYSA-N	-1	0	454.403	-1.192	50	30		JAEARM
Cc1cccc(OC[C@H](O)Cn2c(N=Nc3c([O-])[nH]c(=O)[nH]c3=O)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000009292556	524765991	/nfs/dbraw/zinc/76/59/91/524765991.db2.gz	KILSVWGJWGZSSX-SNVBAGLBSA-N	-1	0	484.429	-1.694	50	30		JAEARM
Cc1cccc(OC[C@@H](O)Cn2c(N=Nc3c([O-])[nH]c(=O)[nH]c3=O)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000009292557	524758038	/nfs/dbraw/zinc/75/80/38/524758038.db2.gz	KILSVWGJWGZSSX-JTQLQIEISA-N	-1	0	484.429	-1.694	50	30		JAEARM
Cc1cccc(OC[C@H](O)Cn2c(N=Nc3c([O-])[nH]c(=O)[nH]c3=O)nc3c2c(=O)n(C)c(=O)n3C)c1	ZINC000009353763	524765336	/nfs/dbraw/zinc/76/53/36/524765336.db2.gz	ITUIEUHEQMJMMA-LLVKDONJSA-N	-1	0	498.456	-1.684	50	30		JAEARM
Cc1cccc(OC[C@@H](O)Cn2c(N=Nc3c([O-])[nH]c(=O)[nH]c3=O)nc3c2c(=O)n(C)c(=O)n3C)c1	ZINC000009353765	524759624	/nfs/dbraw/zinc/75/96/24/524759624.db2.gz	ITUIEUHEQMJMMA-NSHDSACASA-N	-1	0	498.456	-1.684	50	30		JAEARM
CC(C)OC[C@H](O)Cn1c(N=Nc2c([O-])n(C)c(=O)n(C)c2=O)nc2c1c(=O)n(C)c(=O)n2C	ZINC000009849198	519774407	/nfs/dbraw/zinc/77/44/07/519774407.db2.gz	NVHMRWFYWWNQMJ-SNVBAGLBSA-N	-1	0	478.466	-1.962	50	30		JAEARM
CC(C)OC[C@@H](O)Cn1c(N=Nc2c([O-])n(C)c(=O)n(C)c2=O)nc2c1c(=O)n(C)c(=O)n2C	ZINC000009849199	519772390	/nfs/dbraw/zinc/77/23/90/519772390.db2.gz	NVHMRWFYWWNQMJ-JTQLQIEISA-N	-1	0	478.466	-1.962	50	30		JAEARM
C=CCOC[C@@H](O)Cn1c(N=Nc2c([O-])n(C)c(=O)n(C)c2=O)nc2c1c(=O)n(C)c(=O)n2C	ZINC000009849200	124202190	/nfs/dbraw/zinc/20/21/90/124202190.db2.gz	HPUSDMLXVDWTDT-JTQLQIEISA-N	-1	0	476.450	-2.185	50	30		JAEARM
C=CCOC[C@H](O)Cn1c(N=Nc2c([O-])n(C)c(=O)n(C)c2=O)nc2c1c(=O)n(C)c(=O)n2C	ZINC000009849201	518997044	/nfs/dbraw/zinc/99/70/44/518997044.db2.gz	HPUSDMLXVDWTDT-SNVBAGLBSA-N	-1	0	476.450	-2.185	50	30		JAEARM
CCc1cccc(OC[C@H](O)Cn2c(N=Nc3c([O-])[nH]c(=O)[nH]c3=O)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000010274047	521783079	/nfs/dbraw/zinc/78/30/79/521783079.db2.gz	KBKXBPTWFGMHSP-LLVKDONJSA-N	-1	0	498.456	-1.441	50	30		JAEARM
CCc1cccc(OC[C@@H](O)Cn2c(N=Nc3c([O-])[nH]c(=O)[nH]c3=O)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000010274049	521780435	/nfs/dbraw/zinc/78/04/35/521780435.db2.gz	KBKXBPTWFGMHSP-NSHDSACASA-N	-1	0	498.456	-1.441	50	30		JAEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12	ZINC000013719195	555595400	/nfs/dbraw/zinc/59/54/00/555595400.db2.gz	IWVCMVBTMGNXQD-WYWHCLSUSA-N	-1	0	460.439	-1.244	50	30		JAEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@H]12	ZINC000013783193	555618254	/nfs/dbraw/zinc/61/82/54/555618254.db2.gz	IWVCMVBTMGNXQD-TZIBNEACSA-N	-1	0	460.439	-1.244	50	30		JAEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	ZINC000095626782	569728403	/nfs/dbraw/zinc/72/84/03/569728403.db2.gz	IWVCMVBTMGNXQD-PXOLEDIWSA-N	-1	0	460.439	-1.244	50	30	biogenic,world	JAEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@@H](O)[C@H]12	ZINC000239119602	570048889	/nfs/dbraw/zinc/04/88/89/570048889.db2.gz	IWVCMVBTMGNXQD-LUOCDKBDSA-N	-1	0	460.439	-1.244	50	30		JAEARM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3[C@@H](O)[C@@H]12	ZINC000239119603	570048920	/nfs/dbraw/zinc/04/89/20/570048920.db2.gz	IWVCMVBTMGNXQD-USQPOLIFSA-N	-1	0	460.439	-1.244	50	30		JAEARM