smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCn1c([O-])cc(=O)n(NC2=NNC3(c4ccccc4-c4ccccc43)C(=O)N2)c1=S	ZINC000001641982	562923541	/nfs/dbraw/zinc/92/35/41/562923541.db2.gz	VRPGDYMAUQOCQC-UHFFFAOYSA-N	-1	1	446.492	0.937	40	30		ICEBMM
O=CC(O)=C([O-])[C@@H](O)C(CNNc1ccc([N+](=O)[O-])cc1)NNc1ccc([N+](=O)[O-])cc1	ZINC000018153310	556685263	/nfs/dbraw/zinc/68/52/63/556685263.db2.gz	RLYBBDZPHWBFJJ-CKUGKGABSA-N	-1	1	448.392	0.444	40	30		ICEBMM
O=CC([O-])=C(O)[C@@H](O)C(CNNc1ccc([N+](=O)[O-])cc1)NNc1ccc([N+](=O)[O-])cc1	ZINC000018153310	556685261	/nfs/dbraw/zinc/68/52/61/556685261.db2.gz	RLYBBDZPHWBFJJ-CKUGKGABSA-N	-1	1	448.392	0.444	40	30		ICEBMM
CCO[S@@](=O)c1cccnc1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1	ZINC000021988979	1072477622	/nfs/dbraw/zinc/47/76/22/1072477622.db2.gz	URJYLLNGWZHWIC-MHZLTWQESA-N	-1	1	431.452	0.663	40	30		ICEBMM
CCO[S@@](=O)c1cccnc1S(=O)(=O)N=C([O-])Nc1nc(OC)cc(OC)n1	ZINC000021988979	1072477617	/nfs/dbraw/zinc/47/76/17/1072477617.db2.gz	URJYLLNGWZHWIC-MHZLTWQESA-N	-1	1	431.452	0.663	40	30		ICEBMM
CCO[S@](=O)c1cccnc1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1	ZINC000021988981	1072477386	/nfs/dbraw/zinc/47/73/86/1072477386.db2.gz	URJYLLNGWZHWIC-HHHXNRCGSA-N	-1	1	431.452	0.663	40	30		ICEBMM
CCO[S@](=O)c1cccnc1S(=O)(=O)N=C([O-])Nc1nc(OC)cc(OC)n1	ZINC000021988981	1072477373	/nfs/dbraw/zinc/47/73/73/1072477373.db2.gz	URJYLLNGWZHWIC-HHHXNRCGSA-N	-1	1	431.452	0.663	40	30		ICEBMM
COc1cc(/C=C2/Oc3cc([O-])ccc3C2=O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000085880038	521951077	/nfs/dbraw/zinc/95/10/77/521951077.db2.gz	JSHCIPDYXUVMEC-GXYRGBOOSA-N	-1	1	446.408	0.196	40	30	biogenic	ICEBMM
O=CC(O)=C([O-])[C@@H](O)C(CNNc1ccc([N+](=O)[O-])cc1)NNc1ccc([N+](=O)[O-])cc1	ZINC000104102252	557320521	/nfs/dbraw/zinc/32/05/21/557320521.db2.gz	RLYBBDZPHWBFJJ-DGHUXXCMSA-N	-1	1	448.392	0.444	40	30		ICEBMM
O=CC([O-])=C(O)[C@@H](O)C(CNNc1ccc([N+](=O)[O-])cc1)NNc1ccc([N+](=O)[O-])cc1	ZINC000104102252	557320519	/nfs/dbraw/zinc/32/05/19/557320519.db2.gz	RLYBBDZPHWBFJJ-DGHUXXCMSA-N	-1	1	448.392	0.444	40	30		ICEBMM
O=CC(O)=C([O-])[C@@H](O)C(CNNc1ccc([N+](=O)[O-])cc1)NNc1ccc([N+](=O)[O-])cc1	ZINC000104102256	557320355	/nfs/dbraw/zinc/32/03/55/557320355.db2.gz	RLYBBDZPHWBFJJ-MGUIULOLSA-N	-1	1	448.392	0.444	40	30		ICEBMM
O=CC([O-])=C(O)[C@@H](O)C(CNNc1ccc([N+](=O)[O-])cc1)NNc1ccc([N+](=O)[O-])cc1	ZINC000104102256	557320353	/nfs/dbraw/zinc/32/03/53/557320353.db2.gz	RLYBBDZPHWBFJJ-MGUIULOLSA-N	-1	1	448.392	0.444	40	30		ICEBMM
O=CC(O)=C([O-])[C@@H](O)C(CNNc1ccc([N+](=O)[O-])cc1)NNc1ccc([N+](=O)[O-])cc1	ZINC000104102262	557320447	/nfs/dbraw/zinc/32/04/47/557320447.db2.gz	RLYBBDZPHWBFJJ-IOYOZNAKSA-N	-1	1	448.392	0.444	40	30		ICEBMM
O=CC([O-])=C(O)[C@@H](O)C(CNNc1ccc([N+](=O)[O-])cc1)NNc1ccc([N+](=O)[O-])cc1	ZINC000104102262	557320441	/nfs/dbraw/zinc/32/04/41/557320441.db2.gz	RLYBBDZPHWBFJJ-IOYOZNAKSA-N	-1	1	448.392	0.444	40	30		ICEBMM