smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(CSc1nnc(NN=Cc2cccc(Br)c2)[n-]1)Nc1nc2ccccc2s1	ZINC000020534048	527050008	/nfs/dbraw/zinc/05/00/08/527050008.db2.gz	MZMBTKOUQRRVER-AWQFTUOYSA-N	-1	1	488.396	4.354	10	30		JIEEMM
COc1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2[N+](=O)[O-])ccc1O	ZINC000009613196	521993423	/nfs/dbraw/zinc/99/34/23/521993423.db2.gz	SJCLJCQYPWADKB-YDZHTSKRSA-N	-1	1	470.507	4.173	10	30		JIEEMM
O=[N+]([O-])c1cccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2Cl)c1	ZINC000009442106	527384597	/nfs/dbraw/zinc/38/45/97/527384597.db2.gz	CNOHNSBYKDQDFX-CIAFOILYSA-N	-1	1	475.870	4.403	10	30		JIEEMM
C=CCN1C(=O)/C(=C\c2ccc(OCc3cccc4ccccc43)c(OC)c2)C(=O)[N-]C1=S	ZINC000016214804	518833935	/nfs/dbraw/zinc/83/39/35/518833935.db2.gz	BAYZFJWYZTXVHY-STZFKDTASA-N	-1	1	458.539	4.240	10	30		JIEEMM
CCOc1cc(/C=N\N=C2/NC(=O)C(CC(=O)[O-])S2)ccc1OCc1ccc(Cl)cc1Cl	ZINC000033431412	520647673	/nfs/dbraw/zinc/64/76/73/520647673.db2.gz	KTHJULAPAWMBGF-KMJOYYLWSA-N	-1	1	496.372	4.367	10	30		JIEEMM
COc1ccc(CN(Cc2ccccc2)C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1OC	ZINC000020368262	524014039	/nfs/dbraw/zinc/01/40/39/524014039.db2.gz	UCJGJCOKZXPLFN-UHFFFAOYSA-N	-1	1	454.548	4.317	10	30		JIEEMM
COc1ccc(CN(Cc2ccccc2)C([O-])=NS(=O)(=O)c2ccc(C)cc2)cc1OC	ZINC000020368262	524014041	/nfs/dbraw/zinc/01/40/41/524014041.db2.gz	UCJGJCOKZXPLFN-UHFFFAOYSA-N	-1	1	454.548	4.317	10	30		JIEEMM
CCCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(=O)OC)cc2)cc1	ZINC000102704271	130249738	/nfs/dbraw/zinc/24/97/38/130249738.db2.gz	QSEFQENQHRDETN-VFJWVMJUSA-N	-1	1	476.485	4.185	10	30		JIEEMM
CCOc1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000102731894	535416779	/nfs/dbraw/zinc/41/67/79/535416779.db2.gz	ZYTGUVSVTLWRLL-RKKARLDVSA-N	-1	1	464.474	4.025	10	30		JIEEMM
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C([O-])C(=O)N2c2cc(C)on2)cc1OC	ZINC000102731894	535416782	/nfs/dbraw/zinc/41/67/82/535416782.db2.gz	ZYTGUVSVTLWRLL-RKKARLDVSA-N	-1	1	464.474	4.025	10	30		JIEEMM
COc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2[N+](=O)[O-])cc1OC	ZINC000009613279	523447475	/nfs/dbraw/zinc/44/74/75/523447475.db2.gz	ACGVLSHNZCINQR-ZVHZXABRSA-N	-1	1	484.534	4.476	10	30		JIEEMM
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C([O-])C(=O)N2c2cc(C)on2)cc1	ZINC000102910658	130386164	/nfs/dbraw/zinc/38/61/64/130386164.db2.gz	DAIHQVAUVNDOQR-RKKARLDVSA-N	-1	1	476.485	4.183	10	30		JIEEMM
CCOc1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	ZINC000102731897	130275644	/nfs/dbraw/zinc/27/56/44/130275644.db2.gz	ZYTGUVSVTLWRLL-VFJWVMJUSA-N	-1	1	464.474	4.025	10	30		JIEEMM
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C([O-])C(=O)N2c2cc(C)on2)cc1OC	ZINC000102731897	130275645	/nfs/dbraw/zinc/27/56/45/130275645.db2.gz	ZYTGUVSVTLWRLL-VFJWVMJUSA-N	-1	1	464.474	4.025	10	30		JIEEMM
CCOc1cc(/C=N\N=C2/NC(=O)C(CC(=O)[O-])S2)ccc1OCc1ccc(Cl)cc1Cl	ZINC000033431410	520647217	/nfs/dbraw/zinc/64/72/17/520647217.db2.gz	KTHJULAPAWMBGF-QCMWWNKMSA-N	-1	1	496.372	4.367	10	30		JIEEMM
COc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2[N+](=O)[O-])cc1O	ZINC000009613277	194819751	/nfs/dbraw/zinc/81/97/51/194819751.db2.gz	AZYPFLRHLCCMJX-YDZHTSKRSA-N	-1	1	470.507	4.173	10	30		JIEEMM
CCCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1	ZINC000102704278	130249799	/nfs/dbraw/zinc/24/97/99/130249799.db2.gz	QSEFQENQHRDETN-RKKARLDVSA-N	-1	1	476.485	4.185	10	30		JIEEMM
Cc1ccc(C=NNc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)[n-]2)o1	ZINC000020407303	525963396	/nfs/dbraw/zinc/96/33/96/525963396.db2.gz	ZSUIXBYAHATZAW-AWQFTUOYSA-N	-1	1	486.608	4.027	10	30		JIEEMM
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C([O-])C(=O)N2c2cc(C)on2)cc1	ZINC000102910660	130386142	/nfs/dbraw/zinc/38/61/42/130386142.db2.gz	DAIHQVAUVNDOQR-VFJWVMJUSA-N	-1	1	476.485	4.183	10	30		JIEEMM
COc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2[N+](=O)[O-])c(OC)c1	ZINC000009139581	523446375	/nfs/dbraw/zinc/44/63/75/523446375.db2.gz	VQEAFHAACIISGE-ZVHZXABRSA-N	-1	1	484.534	4.476	10	30		JIEEMM
COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2Cl)cc1O	ZINC000009613283	523447752	/nfs/dbraw/zinc/44/77/52/523447752.db2.gz	MUQYBRLQNYGASX-WSDLNYQXSA-N	-1	1	476.898	4.209	10	30		JIEEMM