smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cnn(C[C@@H]2C[N@H+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])CCO2)c1	ZINC000122393122	543706545	/nfs/dbraw/zinc/70/65/45/543706545.db2.gz	TVAODQLJXRMDBI-AWEZNQCLSA-N	0	2	366.805	2.360	10	10		FECELN
Cc1cnn(C[C@@H]2C[N@@H+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])CCO2)c1	ZINC000122393122	543706548	/nfs/dbraw/zinc/70/65/48/543706548.db2.gz	TVAODQLJXRMDBI-AWEZNQCLSA-N	0	2	366.805	2.360	10	10		FECELN
C[C@H]1C[C@H]1NC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O	ZINC000080023676	542559212	/nfs/dbraw/zinc/55/92/12/542559212.db2.gz	UQZRDPKPLVLISL-JOYOIKCWSA-N	0	2	352.437	2.393	10	10		FECELN
COC(=O)[C@H](NO)c1cc(Br)cc(Br)c1O	ZINC000382630812	558604147	/nfs/dbraw/zinc/60/41/47/558604147.db2.gz	BCHUASLXLBVZIK-SSDOTTSWSA-N	0	2	354.982	2.110	10	10		FECELN
O=[N+]([O-])c1cc(Cl)cc(C[N@@H+]2CCO[C@@H](Cn3cccn3)C2)c1[O-]	ZINC000122201638	543704188	/nfs/dbraw/zinc/70/41/88/543704188.db2.gz	ZOBLCHNKEMIJCL-CYBMUJFWSA-N	0	2	352.778	2.051	10	10		FECELN
O=[N+]([O-])c1cc(Cl)cc(C[N@H+]2CCO[C@@H](Cn3cccn3)C2)c1[O-]	ZINC000122201638	543704192	/nfs/dbraw/zinc/70/41/92/543704192.db2.gz	ZOBLCHNKEMIJCL-CYBMUJFWSA-N	0	2	352.778	2.051	10	10		FECELN
O=[N+]([O-])c1cc(Cl)cc(C[N@@H+]2CCO[C@H](Cn3cccn3)C2)c1[O-]	ZINC000122201411	543704493	/nfs/dbraw/zinc/70/44/93/543704493.db2.gz	ZOBLCHNKEMIJCL-ZDUSSCGKSA-N	0	2	352.778	2.051	10	10		FECELN
O=[N+]([O-])c1cc(Cl)cc(C[N@H+]2CCO[C@H](Cn3cccn3)C2)c1[O-]	ZINC000122201411	543704496	/nfs/dbraw/zinc/70/44/96/543704496.db2.gz	ZOBLCHNKEMIJCL-ZDUSSCGKSA-N	0	2	352.778	2.051	10	10		FECELN
Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(N)(=O)=O)cc1	ZINC000102936780	222315116	/nfs/dbraw/zinc/31/51/16/222315116.db2.gz	IUWZDABDTAUMTC-LFIBNONCSA-N	0	2	356.407	2.053	10	10		FECELN
C[C@@H]1C[C@@H]1NC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O	ZINC000080023665	542559262	/nfs/dbraw/zinc/55/92/62/542559262.db2.gz	UQZRDPKPLVLISL-SKDRFNHKSA-N	0	2	352.437	2.393	10	10		FECELN
Cc1cnn(C[C@H]2C[N@H+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])CCO2)c1	ZINC000122393289	543706282	/nfs/dbraw/zinc/70/62/82/543706282.db2.gz	TVAODQLJXRMDBI-CQSZACIVSA-N	0	2	366.805	2.360	10	10		FECELN
Cc1cnn(C[C@H]2C[N@@H+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])CCO2)c1	ZINC000122393289	543706286	/nfs/dbraw/zinc/70/62/86/543706286.db2.gz	TVAODQLJXRMDBI-CQSZACIVSA-N	0	2	366.805	2.360	10	10		FECELN
COc1cc(/C=C2\C(=O)NN(c3ccc(C)cc3)C2=O)cc([N+](=O)[O-])c1O	ZINC000036108074	205005153	/nfs/dbraw/zinc/00/51/53/205005153.db2.gz	LSPXELCXNCFDKU-NTUHNPAUSA-N	0	2	369.333	2.079	10	10		FECELN
COc1cccc2c1C(=O)c1c(O)cc3c(c1C2=O)C(=O)C[C@](C)(O)C3	ZINC000014764887	560225985	/nfs/dbraw/zinc/22/59/85/560225985.db2.gz	LQIPGPPZCXJWKY-HXUWFJFHSA-N	0	2	352.342	2.056	10	10	in-vitro	FECELN
Cc1nc([C@@H]2CN(Cc3cccc(Br)c3O)CCO2)n[nH]1	ZINC000180112825	672408961	/nfs/dbraw/zinc/40/89/61/672408961.db2.gz	DIQFULAWYGBJIO-LBPRGKRZSA-N	0	2	353.220	2.155	10	10		FECELN
C[C@H]1C[C@@H]1NC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O	ZINC000080023668	542559282	/nfs/dbraw/zinc/55/92/82/542559282.db2.gz	UQZRDPKPLVLISL-CABZTGNLSA-N	0	2	352.437	2.393	10	10		FECELN
COc1cccc2c1C(=O)c1c(O)cc3c(c1C2=O)C(=O)C[C@@](C)(O)C3	ZINC000014764885	210152969	/nfs/dbraw/zinc/15/29/69/210152969.db2.gz	LQIPGPPZCXJWKY-FQEVSTJZSA-N	0	2	352.342	2.056	10	10	in-vitro	FECELN
Cc1nc([C@H]2CN(Cc3cccc(Br)c3O)CCO2)n[nH]1	ZINC000180112840	672408982	/nfs/dbraw/zinc/40/89/82/672408982.db2.gz	DIQFULAWYGBJIO-GFCCVEGCSA-N	0	2	353.220	2.155	10	10		FECELN
COC(=O)[C@@H](NO)c1cc(Br)cc(Br)c1O	ZINC000382635315	558604070	/nfs/dbraw/zinc/60/40/70/558604070.db2.gz	BCHUASLXLBVZIK-ZETCQYMHSA-N	0	2	354.982	2.110	10	10		FECELN
COC(=O)CCN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=S	ZINC000028048181	539824658	/nfs/dbraw/zinc/82/46/58/539824658.db2.gz	CKNQNUYNRAAFDB-XFFZJAGNSA-N	0	2	368.392	2.065	10	10		FECELN