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[n-]c(=O)n([C@@H]2C[C@@H](O)[C@H](COP(=O)([O-])[O-])O2)cc1F	ZINC000001529898	374238014	/nfs/dbraw/zinc/23/80/14/374238014.db2.gz	HFEKDTCAMMOLQP-VQVTYTSYSA-N	-3	3	326.173	-1.567	50	0		EAAAHL
O=c1[n-]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000001532551	374824404	/nfs/dbraw/zinc/82/44/04/374824404.db2.gz	GRSZFWQUAKGDAV-DEGSGYPDSA-N	-3	3	348.208	-2.152	50	0	in-vitro	EAAAHL
O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@H](COP(=O)([O-])[O-])O2)cc1F	ZINC000003871118	210082753	/nfs/dbraw/zinc/08/27/53/210082753.db2.gz	HFEKDTCAMMOLQP-ACZMJKKPSA-N	-3	3	326.173	-1.567	50	0		EAAAHL
O=P([O-])([O-])OC[C@H]1O[C@]([O-])(OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000003882070	374239947	/nfs/dbraw/zinc/23/99/47/374239947.db2.gz	VIZPZFFVVXGXQO-MBMOQRBOSA-N	-5	3	326.087	-3.028	50	0		EAAAHL
O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000004228242	210148829	/nfs/dbraw/zinc/14/88/29/210148829.db2.gz	GRSZFWQUAKGDAV-KQYNXXCUSA-N	-3	3	348.208	-2.152	50	0	endogenous,in-man	EAAAHL
O=c1[n-]cnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)([O-])O[C@@H]2[C@H]1O	ZINC000004533542	210214467	/nfs/dbraw/zinc/21/44/67/210214467.db2.gz	DMJWGQPYNRPLGA-HUEBKHCJSA-N	-2	3	330.193	-1.106	50	0		EAAAHL
O=c1[n-]cnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)([O-])O[C@@H]2[C@@H]1O	ZINC000004533545	210215162	/nfs/dbraw/zinc/21/51/62/210215162.db2.gz	DMJWGQPYNRPLGA-DEGSGYPDSA-N	-2	3	330.193	-1.106	50	0		EAAAHL
O=c1[n-]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	ZINC000004533552	374240998	/nfs/dbraw/zinc/24/09/98/374240998.db2.gz	XALREVCCJXUVAL-WDHZHIADSA-N	-3	3	348.208	-2.152	50	0		EAAAHL
O=c1[n-]cnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O	ZINC000004533554	210214608	/nfs/dbraw/zinc/21/46/08/210214608.db2.gz	XALREVCCJXUVAL-HGOUYRHRSA-N	-3	3	348.208	-2.152	50	0		EAAAHL
O=c1[n-]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](OP(=O)([O-])[O-])[C@@H]1O	ZINC000004533555	374241170	/nfs/dbraw/zinc/24/11/70/374241170.db2.gz	XALREVCCJXUVAL-CMEPRQAFSA-N	-3	3	348.208	-2.152	50	0		EAAAHL
O=c1[n-]cnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](OP(=O)([O-])[O-])[C@@H]1O	ZINC000004533556	210214477	/nfs/dbraw/zinc/21/44/77/210214477.db2.gz	XALREVCCJXUVAL-FCIPNVEPSA-N	-3	3	348.208	-2.152	50	0		EAAAHL
O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F	ZINC000006524115	374245996	/nfs/dbraw/zinc/24/59/96/374245996.db2.gz	HFEKDTCAMMOLQP-XVMARJQXSA-N	-3	3	326.173	-1.567	50	0	in-vitro	EAAAHL
O=c1[n-]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000008614391	374248222	/nfs/dbraw/zinc/24/82/22/374248222.db2.gz	GRSZFWQUAKGDAV-WDHZHIADSA-N	-3	3	348.208	-2.152	50	0	in-vitro	EAAAHL
O=c1[n-]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000008614393	374248040	/nfs/dbraw/zinc/24/80/40/374248040.db2.gz	GRSZFWQUAKGDAV-HUEBKHCJSA-N	-3	3	348.208	-2.152	50	0	in-vitro	EAAAHL
COCCN1C(=O)C(=CNN2CC(=O)[N-]C2=O)C(=O)[N-]C1=S	ZINC000009705377	375253062	/nfs/dbraw/zinc/25/30/62/375253062.db2.gz	KHECGDZGOHVZFL-XQRVVYSFSA-N	-2	3	327.322	-2.184	50	0		EAAAHL
O=c1[n-]c(=O)n([C@@H]2C[C@@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F	ZINC000012503902	211394985	/nfs/dbraw/zinc/39/49/85/211394985.db2.gz	HFEKDTCAMMOLQP-QYNIQEEDSA-N	-3	3	326.173	-1.567	50	0		EAAAHL
O=P([O-])([O-])OC[C@H]1O[C@]([O-])(OP(=O)([O-])[O-])[C@H](O)[C@H]1O	ZINC000012890045	374254710	/nfs/dbraw/zinc/25/47/10/374254710.db2.gz	VIZPZFFVVXGXQO-LECHCGJUSA-N	-5	3	326.087	-3.028	50	0		EAAAHL
O=P([O-])([O-])OC[C@H]1O[C@]([O-])(OP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000012890051	374254966	/nfs/dbraw/zinc/25/49/66/374254966.db2.gz	VIZPZFFVVXGXQO-AIHAYLRMSA-N	-5	3	326.087	-3.028	50	0		EAAAHL
O=P([O-])([O-])OC[C@H]1O[C@]([O-])(OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000012890057	374255238	/nfs/dbraw/zinc/25/52/38/374255238.db2.gz	VIZPZFFVVXGXQO-STGXQOJASA-N	-5	3	326.087	-3.028	50	0		EAAAHL
COCCN1C(=O)C(=CNN2CC(=O)[N-]C2=O)C(=O)[N-]C1=S	ZINC000013149324	374926967	/nfs/dbraw/zinc/92/69/67/374926967.db2.gz	KHECGDZGOHVZFL-GQCTYLIASA-N	-2	3	327.322	-2.184	50	0		EAAAHL
O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=S)[n-]1	ZINC000013517211	374726553	/nfs/dbraw/zinc/72/65/53/374726553.db2.gz	OEUXFECIJDETRF-XVFCMESISA-N	-3	3	340.250	-1.366	50	0	in-vitro	EAAAHL
O=C([O-])CNC(=O)Cc1sc(N[NH2+]c2csc(=O)[n-]2)nc1[O-]	ZINC000013523105	374281863	/nfs/dbraw/zinc/28/18/63/374281863.db2.gz	ZBVNZZFYPCFZNZ-BYPYZUCNSA-N	-2	3	345.362	-1.065	50	0		EAAAHL
O=C([O-])CNC(=O)Cc1sc(N[NH2+]c2csc(=O)[n-]2)nc1[O-]	ZINC000013523110	374281212	/nfs/dbraw/zinc/28/12/12/374281212.db2.gz	ZBVNZZFYPCFZNZ-SCSAIBSYSA-N	-2	3	345.362	-1.065	50	0		EAAAHL
O=c1[n-]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@H]1O	ZINC000016969369	374259419	/nfs/dbraw/zinc/25/94/19/374259419.db2.gz	GRSZFWQUAKGDAV-CMEPRQAFSA-N	-3	3	348.208	-2.152	50	0	in-vitro	EAAAHL
Nc1nc2c(ncn2[C@@H]2O[C@H](CP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000017610737	374260137	/nfs/dbraw/zinc/26/01/37/374260137.db2.gz	WXQSIZSBZUXYQW-FJFJXFQQSA-N	-2	3	347.224	-2.501	50	0		EAAAHL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2P(=O)([O-])[O-])c(=O)[nH]1	ZINC000017610743	374731778	/nfs/dbraw/zinc/73/17/78/374731778.db2.gz	GWIWQYBELWODMD-FJFJXFQQSA-N	-2	3	347.224	-2.501	50	0		EAAAHL
O=c1[n-]cnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O	ZINC000025757703	375158205	/nfs/dbraw/zinc/15/82/05/375158205.db2.gz	DMJWGQPYNRPLGA-WDHZHIADSA-N	-2	3	330.193	-1.106	50	0		EAAAHL
O=c1[n-]cnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)([O-])O[C@H]2[C@@H]1O	ZINC000025757707	375158963	/nfs/dbraw/zinc/15/89/63/375158963.db2.gz	DMJWGQPYNRPLGA-CMEPRQAFSA-N	-2	3	330.193	-1.106	50	0		EAAAHL
Nc1nc2c(ncn2[C@@H]2O[C@H](CP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000028757533	375159286	/nfs/dbraw/zinc/15/92/86/375159286.db2.gz	WXQSIZSBZUXYQW-GFRUICAKSA-N	-2	3	347.224	-2.501	50	0		EAAAHL
NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2c[nH]c(=O)[n-]c2=O)cc1	ZINC000033327121	374260761	/nfs/dbraw/zinc/26/07/61/374260761.db2.gz	HDZRDUGRSYLGEZ-UHFFFAOYSA-N	-2	3	346.346	-1.489	50	0		EAAAHL
Nc1nc2c(ncn2[C@@H]2O[C@H](CP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000048998412	374287736	/nfs/dbraw/zinc/28/77/36/374287736.db2.gz	WXQSIZSBZUXYQW-UUOKFMHZSA-N	-2	3	347.224	-2.501	50	0		EAAAHL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2P(=O)([O-])[O-])c(=O)[nH]1	ZINC000100727895	375159399	/nfs/dbraw/zinc/15/93/99/375159399.db2.gz	GWIWQYBELWODMD-UUOKFMHZSA-N	-2	3	347.224	-2.501	50	0		EAAAHL
CS(=O)(=O)c1ccc(NC(=O)c2c([O-])[nH]c(=O)[n-]c2=O)cn1	ZINC000100738983	219104929	/nfs/dbraw/zinc/10/49/29/219104929.db2.gz	ORGBPPDXSWGBCI-UHFFFAOYSA-N	-2	3	326.290	-1.594	50	0		EAAAHL
Cc1ncc(CC(=O)N[C@@H]2COCC[C@@H]2OCC(=O)[O-])c(=O)[n-]1	ZINC000222617468	414909282	/nfs/dbraw/zinc/90/92/82/414909282.db2.gz	JWXXFUPODNYNGL-MNOVXSKESA-N	-2	3	325.321	-1.004	50	0		EAAAHL
O=c1[n-]c(=O)c(S(=O)(=O)[N-][C@@H]2CCOC[C@H]2OCC2CC2)c[nH]1	ZINC000223194646	414910244	/nfs/dbraw/zinc/91/02/44/414910244.db2.gz	IKEZDYKGRQNQKR-NXEZZACHSA-N	-2	3	345.377	-1.074	50	0		EAAAHL
C[C@@H](NC(=O)CCc1nc2c(=O)[nH]c(=O)n(C)c2[n-]c1=O)C(=O)[O-]	ZINC000253630358	375177877	/nfs/dbraw/zinc/17/78/77/375177877.db2.gz	QVBZJTZIOPBDGQ-RXMQYKEDSA-N	-2	3	337.292	-1.343	50	0		EAAAHL
C[C@H](NC(=O)CCc1nc2c(=O)[nH]c(=O)n(C)c2[n-]c1=O)C(=O)[O-]	ZINC000253630359	375177461	/nfs/dbraw/zinc/17/74/61/375177461.db2.gz	QVBZJTZIOPBDGQ-YFKPBYRVSA-N	-2	3	337.292	-1.343	50	0		EAAAHL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2P(=O)([O-])[O-])c(=O)[nH]1	ZINC000257356213	415081994	/nfs/dbraw/zinc/08/19/94/415081994.db2.gz	GWIWQYBELWODMD-FTWQFJAYSA-N	-2	3	347.224	-2.089	50	0		EAAAHL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2P(=O)([O-])[O-])c(=O)[nH]1	ZINC000257356214	374749654	/nfs/dbraw/zinc/74/96/54/374749654.db2.gz	GWIWQYBELWODMD-GFRUICAKSA-N	-2	3	347.224	-2.089	50	0		EAAAHL
Nc1nc2c(ncn2[C@@H]2O[C@H](CP(=O)([O-])[O-])[C@H](O)[C@H]2O)c(=O)[nH]1	ZINC000261493181	414942566	/nfs/dbraw/zinc/94/25/66/414942566.db2.gz	WXQSIZSBZUXYQW-FTWQFJAYSA-N	-2	3	347.224	-2.089	50	0		EAAAHL