smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1cc(Cl)ccc1[N-]c1nc(Nc2ccc(Cl)cc2[N+](=O)[O-])nc(N2CCOCC2)n1	ZINC000013831601	561733444	/nfs/dbraw/zinc/73/34/44/561733444.db2.gz	OFARNYAOXYWRBB-UHFFFAOYSA-N	-1	1	507.294	4.319	1	5		KIBFMM
CCc1ccccc1[C@H]1CCN(Cc2cccnc2)[C@@H](c2ccc(O)c([N-]S(C)(=O)=O)c2)[C@@H]1[N+](=O)[O-]	ZINC000040602020	562078407	/nfs/dbraw/zinc/07/84/07/562078407.db2.gz	YSYDMRXRGPKHAF-ZSQFBXSQSA-N	-1	1	510.616	4.097	1	5		KIBFMM
CN(CCCN(C)Cc1ccc(C(=O)[O-])cc1[N+](=O)[O-])CC(=O)Nc1ccc(Oc2ccccc2)cc1	ZINC000040936584	562085209	/nfs/dbraw/zinc/08/52/09/562085209.db2.gz	XFGLLSDJDCPUKI-UHFFFAOYSA-N	-1	1	506.559	4.478	1	5		KIBFMM
CS(=O)(=O)[N-]c1cc([C@H]2[C@H]([N+](=O)[O-])[C@@H](c3ccccc3Br)CCN2Cc2cccnc2)ccc1O	ZINC000044069967	562652168	/nfs/dbraw/zinc/65/21/68/562652168.db2.gz	YVPWFZSHCUFDOV-VEXUSMLFSA-N	-1	1	561.458	4.297	1	5		KIBFMM
COc1ccc2c3c1O[C@H]1C[C@@H](O[P@@](=O)(Oc4ccc([N+](=O)[O-])cc4)OP(=O)([O-])[O-])C=C[C@@]31CC[N@H+](C)C2	ZINC000049679711	562668974	/nfs/dbraw/zinc/66/89/74/562668974.db2.gz	QHAJPODVYRAMGA-GMPAQCIJSA-N	-1	1	568.412	4.079	1	5		KIBFMM
COc1ccc2c3c1O[C@H]1C[C@@H](O[P@](=O)(Oc4ccc([N+](=O)[O-])cc4)OP(=O)([O-])[O-])C=C[C@@]31CC[N@H+](C)C2	ZINC000049679713	562668977	/nfs/dbraw/zinc/66/89/77/562668977.db2.gz	QHAJPODVYRAMGA-RXOAXKDUSA-N	-1	1	568.412	4.079	1	5		KIBFMM
CCOC(=O)[C@@H]1[C@H](c2ccccc2[N+](=O)[O-])N[C@H](c2ccccc2[N+](=O)[O-])C(=C([O-])c2ccc(Cl)cc2)S1(=O)=O	ZINC000049695379	562670506	/nfs/dbraw/zinc/67/05/06/562670506.db2.gz	KYKIQEYJCMYACB-OUMDNPPYSA-N	-1	1	587.994	4.140	1	5		KIBFMM
COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)ccc1O	ZINC000049756710	562675235	/nfs/dbraw/zinc/67/52/35/562675235.db2.gz	BSZWAEKKKVKXHX-WZFJQBBKSA-N	-1	1	676.543	4.044	1	5		KIBFMM
COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)ccc1O	ZINC000049756712	562675210	/nfs/dbraw/zinc/67/52/10/562675210.db2.gz	BSZWAEKKKVKXHX-GFOCBTRVSA-N	-1	1	676.543	4.044	1	5		KIBFMM
COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2COC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)ccc1O	ZINC000049756716	562675214	/nfs/dbraw/zinc/67/52/14/562675214.db2.gz	BSZWAEKKKVKXHX-HMAILUFVSA-N	-1	1	676.543	4.044	1	5		KIBFMM
COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2COC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)ccc1O	ZINC000049756721	562675208	/nfs/dbraw/zinc/67/52/08/562675208.db2.gz	BSZWAEKKKVKXHX-GDZAYFCTSA-N	-1	1	676.543	4.044	1	5		KIBFMM
COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COC(=O)c2ccc([N+](=O)[O-])cc2)ccc1O	ZINC000049756843	562675259	/nfs/dbraw/zinc/67/52/59/562675259.db2.gz	FSCMLFCIRXHSIH-WZFJQBBKSA-N	-1	1	631.546	4.136	1	5		KIBFMM
COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COC(=O)c2ccc([N+](=O)[O-])cc2)ccc1O	ZINC000049756846	562675242	/nfs/dbraw/zinc/67/52/42/562675242.db2.gz	FSCMLFCIRXHSIH-GFOCBTRVSA-N	-1	1	631.546	4.136	1	5		KIBFMM
COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2COC(=O)c2ccc([N+](=O)[O-])cc2)ccc1O	ZINC000049756848	562675279	/nfs/dbraw/zinc/67/52/79/562675279.db2.gz	FSCMLFCIRXHSIH-HMAILUFVSA-N	-1	1	631.546	4.136	1	5		KIBFMM
COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2COC(=O)c2ccc([N+](=O)[O-])cc2)ccc1O	ZINC000049756850	562675244	/nfs/dbraw/zinc/67/52/44/562675244.db2.gz	FSCMLFCIRXHSIH-GDZAYFCTSA-N	-1	1	631.546	4.136	1	5		KIBFMM
COc1cc2c(c(OC)c1[O-])-c1ccc(SC)c(=O)cc1[C@@H](N(C)S(=O)(=O)c1ccccc1[N+](=O)[O-])CC2	ZINC000064504119	562706153	/nfs/dbraw/zinc/70/61/53/562706153.db2.gz	BQNPAHLNQSRMEZ-SFHVURJKSA-N	-1	1	558.634	4.375	1	5		KIBFMM
O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1)c1cn(CCO)c2c(cc(Cl)c3ncccc32)c1=O	ZINC000103288406	562823951	/nfs/dbraw/zinc/82/39/51/562823951.db2.gz	FCPIDBCLLGHWGS-UHFFFAOYSA-N	-1	1	594.005	4.157	1	5		KIBFMM
O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2)cc1)c1cn(CCO)c2c(cc(Cl)c3ncccc32)c1=O	ZINC000103288408	562823977	/nfs/dbraw/zinc/82/39/77/562823977.db2.gz	GZRFRRCPFZMIHP-UHFFFAOYSA-N	-1	1	594.005	4.157	1	5		KIBFMM
O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)c1cn(CCO)c2c(cc(Cl)c3ncccc32)c1=O	ZINC000103289529	562824054	/nfs/dbraw/zinc/82/40/54/562824054.db2.gz	ZOZUIMPZOAWOAC-UHFFFAOYSA-N	-1	1	549.008	4.249	1	5		KIBFMM
Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCOCCOCC[P@](=O)([O-])O)cc3C)cc21	ZINC000116440446	562829348	/nfs/dbraw/zinc/82/93/48/562829348.db2.gz	QQUPAJYYIJEWMA-UHFFFAOYSA-N	-1	1	539.569	4.357	1	5		KIBFMM
CCOC(=O)[C@@H]1[C@H](c2ccccc2[N+](=O)[O-])N[C@@H](c2ccccc2[N+](=O)[O-])C(=C([O-])c2ccc(Cl)cc2)S1(=O)=O	ZINC000169303851	562853248	/nfs/dbraw/zinc/85/32/48/562853248.db2.gz	KYKIQEYJCMYACB-TWVZQSRDSA-N	-1	1	587.994	4.140	1	5		KIBFMM
CCOC(=O)[C@@H]1[C@H](c2ccccc2[N+](=O)[O-])N[C@@H](c2ccccc2[N+](=O)[O-])C(=C([O-])c2ccc(Cl)cc2)S1(=O)=O	ZINC000253677723	562882789	/nfs/dbraw/zinc/88/27/89/562882789.db2.gz	KYKIQEYJCMYACB-HFOXQMJASA-N	-1	1	587.994	4.140	1	5		KIBFMM
CCOC(=O)[C@@H]1[C@H](c2ccccc2[N+](=O)[O-])N[C@H](c2ccccc2[N+](=O)[O-])C(=C([O-])c2ccc(Cl)cc2)S1(=O)=O	ZINC000253677733	562882797	/nfs/dbraw/zinc/88/27/97/562882797.db2.gz	KYKIQEYJCMYACB-NJRQHTIISA-N	-1	1	587.994	4.140	1	5		KIBFMM