smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(C2(c3cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3)OC(=O)c3ccccc32)cc(CN(CC(=O)[O-])CC(=O)[O-])c1O	ZINC000004261832	552454101	/nfs/dbraw/zinc/45/41/01/552454101.db2.gz	IYZPEGVSBUNMBE-UHFFFAOYSA-N	-4	0	636.610	2.119	50	10		KECARL
O=C1c2c(O)cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1ccc(S(=O)(=O)[O-])cc1	ZINC000005223998	552495247	/nfs/dbraw/zinc/49/52/47/552495247.db2.gz	QUIGZRGHRCBCRU-ISLYRVAYSA-N	-3	0	504.476	2.407	50	10		KECARL
COc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4cccc(C)c4)C3=O)cc2)nc(OC)n1	ZINC000008424788	553014544	/nfs/dbraw/zinc/01/45/44/553014544.db2.gz	BSSVPYBMKBIVBX-AQTBWJFISA-N	-2	0	538.542	2.182	50	10		KECARL
COc1nccnc1[N-]S(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1	ZINC000008442886	553044658	/nfs/dbraw/zinc/04/46/58/553044658.db2.gz	AUQPORQZDDTYNB-UYRXBGFRSA-N	-2	0	522.543	2.482	50	10		KECARL
COc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)cc2)nc(OC)n1	ZINC000008456304	553074518	/nfs/dbraw/zinc/07/45/18/553074518.db2.gz	XCTXMVZKMIEUJN-AQTBWJFISA-N	-2	0	538.542	2.182	50	10		KECARL
Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)[O-])cc3)c(O)c12	ZINC000015635787	561752938	/nfs/dbraw/zinc/75/29/38/561752938.db2.gz	PXRHUEYMJGSGOS-VHEBQXMUSA-N	-3	0	503.492	2.283	50	10		KECARL
CN1C(=O)[N-]C(=O)C(=Cc2cc(I)c(OCC(=O)[O-])c(I)c2)C1=O	ZINC000033358386	553955088	/nfs/dbraw/zinc/95/50/88/553955088.db2.gz	GXNPTYFEECJIFU-FARCUNLSSA-N	-2	0	556.050	2.291	50	10		KECARL
COc1nccnc1[N-]S(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1	ZINC000100296406	554288789	/nfs/dbraw/zinc/28/87/89/554288789.db2.gz	AUQPORQZDDTYNB-CPNJWEJPSA-N	-2	0	522.543	2.482	50	10		KECARL
O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)C1=CNCCCCCCNC=C1C(=O)[N-]C(=O)N(Cc2ccccc2)C1=O	ZINC000100922209	554521924	/nfs/dbraw/zinc/52/19/24/554521924.db2.gz	NPIIHQCCKYBDMI-BOYKQRMESA-N	-2	0	572.622	2.051	50	10		KECARL
COc1ncc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4cccc(C)c4)C3=O)cc2)c(OC)n1	ZINC000101141092	554653435	/nfs/dbraw/zinc/65/34/35/554653435.db2.gz	QZXUYTMNFGNTLX-PDGQHHTCSA-N	-2	0	538.542	2.182	50	10		KECARL
Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1C=C1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)N=C1C	ZINC000102315690	554911598	/nfs/dbraw/zinc/91/15/98/554911598.db2.gz	BJVYYBLMMMDMOC-ODLFYWEKSA-N	-3	0	518.529	2.186	50	10		KECARL
COc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)cc2)nc(OC)n1	ZINC000103247521	555343737	/nfs/dbraw/zinc/34/37/37/555343737.db2.gz	XCTXMVZKMIEUJN-QGOAFFKASA-N	-2	0	538.542	2.182	50	10		KECARL
COc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4cccc(C)c4)C3=O)cc2)nc(OC)n1	ZINC000103877196	571368518	/nfs/dbraw/zinc/36/85/18/571368518.db2.gz	BSSVPYBMKBIVBX-QGOAFFKASA-N	-2	0	538.542	2.182	50	10		KECARL
O=C([O-])c1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1S(=O)(=O)[O-]	ZINC000150363910	571464296	/nfs/dbraw/zinc/46/42/96/571464296.db2.gz	IHRFTCGTRALYFG-MOMVRTCWSA-N	-4	0	631.392	2.355	50	10		KECARL
O=C([O-])c1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1S(=O)(=O)[O-]	ZINC000150363915	571464325	/nfs/dbraw/zinc/46/43/25/571464325.db2.gz	IHRFTCGTRALYFG-IEUSNURDSA-N	-4	0	631.392	2.355	50	10		KECARL
NC1=N[C@H](Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cc(S(=O)(=O)[O-])c5cccc(S(=O)(=O)[O-])c5c4[O-])c(O)c32)N=C(Cl)N1	ZINC000514250862	1066361534	/nfs/dbraw/zinc/36/15/34/1066361534.db2.gz	SVBDPXJANITCHA-NOGPVDPTSA-N	-5	0	780.153	2.224	50	10		KECARL
NC1=N[C@@H](Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4cc(S(=O)(=O)[O-])c5cccc(S(=O)(=O)[O-])c5c4[O-])c(O)c32)N=C(Cl)N1	ZINC000514250863	1066361637	/nfs/dbraw/zinc/36/16/37/1066361637.db2.gz	SVBDPXJANITCHA-SZKYFQMISA-N	-5	0	780.153	2.224	50	10		KECARL