smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CC3C=CC(=O)O3)CS[C@H]12)c1csc(N)n1	ZINC000003914622	562929733	/nfs/dbraw/zinc/92/97/33/562929733.db2.gz	YJUVAMYFWOBFII-MJPPQAFUSA-N	-1	1	479.496	-0.314	1	30		JBEFMM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CC3C=CC(=O)O3)CS[C@H]12)c1csc(N)n1	ZINC000009164241	562955726	/nfs/dbraw/zinc/95/57/26/562955726.db2.gz	YJUVAMYFWOBFII-PQFXOBGOSA-N	-1	1	479.496	-0.314	1	30		JBEFMM
Nc1nc(=NN=Cc2ccc(CCC(=O)[O-])cc2)[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000012405509	562959970	/nfs/dbraw/zinc/95/99/70/562959970.db2.gz	RMOLMLSFQKBAFR-FDPAUKPPSA-N	-1	1	457.447	-0.517	1	30		JBEFMM
CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(CSc3nc(=O)c(=O)[n-]n3C)CS(=O)(=O)[C@H]12	ZINC000013601858	562978413	/nfs/dbraw/zinc/97/84/13/562978413.db2.gz	VAXLTVRAJAPMMZ-ZUZCIYMTSA-N	-1	1	458.518	-0.958	1	30		JBEFMM
CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](Sc3nc(=O)c(=O)[n-]n3C)S(=O)(=O)[C@H]12	ZINC000013601870	562978359	/nfs/dbraw/zinc/97/83/59/562978359.db2.gz	UQXPPXLTKHZSQJ-AMFBXLIHSA-N	-1	1	458.518	-0.612	1	30		JBEFMM
CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](Sc3nc(=O)c(=O)[n-]n3C)S(=O)(=O)[C@@H]12	ZINC000013892397	563004313	/nfs/dbraw/zinc/00/43/13/563004313.db2.gz	UQXPPXLTKHZSQJ-LNHVQRHZSA-N	-1	1	458.518	-0.200	1	30		JBEFMM
CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@H](Sc3nc(=O)c(=O)[n-]n3C)S(=O)(=O)[C@H]12	ZINC000013892399	563004309	/nfs/dbraw/zinc/00/43/09/563004309.db2.gz	UQXPPXLTKHZSQJ-TZTCFGBESA-N	-1	1	458.518	-0.200	1	30		JBEFMM
C=CCOc1ccc(/C=C(/C)C(=O)N[C@H]2[C@@H](O)[C@@H]3OCO[C@@H]3[C@H](O)[C@H]2O)cc1[N-]S(C)(=O)=O	ZINC000026739199	563034678	/nfs/dbraw/zinc/03/46/78/563034678.db2.gz	ACPUKLYUIBSCSY-JVKOQGCBSA-N	-1	1	484.527	-0.651	1	30		JBEFMM
C=CCn1c2c(nc(N)[n-]c2=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@](C)(CCC(=O)OCC)O[C@H]32)c1=O	ZINC000027107757	563040483	/nfs/dbraw/zinc/04/04/83/563040483.db2.gz	XWNMJRKYWSTSSK-MPFUUKNPSA-N	-1	1	465.463	-0.612	1	30		JBEFMM
C=CCn1c2c(nc(N)[n-]c2=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@@](C)(CCC(=O)OCC)O[C@H]32)c1=O	ZINC000027107760	563040461	/nfs/dbraw/zinc/04/04/61/563040461.db2.gz	XWNMJRKYWSTSSK-MOYVWSMQSA-N	-1	1	465.463	-0.612	1	30		JBEFMM
CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(CSc3nc(=O)c(=O)[n-]n3C)CS(=O)(=O)[C@@H]12	ZINC000027322618	563042865	/nfs/dbraw/zinc/04/28/65/563042865.db2.gz	VAXLTVRAJAPMMZ-BONVTDFDSA-N	-1	1	458.518	-0.546	1	30		JBEFMM
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)[O-]	ZINC000027999435	563054331	/nfs/dbraw/zinc/05/43/31/563054331.db2.gz	YPNCJPGNWINZII-TUUVXOQKSA-N	-1	1	470.617	-0.202	1	30		JBEFMM
CCCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2cc(OCCON=C(N)N)ccc2[nH]1)C(=O)[O-]	ZINC000028354522	563061350	/nfs/dbraw/zinc/06/13/50/563061350.db2.gz	QFDSTMJXZMUQPC-INIZCTEOSA-N	-1	1	484.535	-0.346	1	30		JBEFMM
CCCCS(=O)(=O)N[C@H](CNC(=O)c1cc2cc(OCCON=C(N)N)ccc2[nH]1)C(=O)[O-]	ZINC000028354529	563061363	/nfs/dbraw/zinc/06/13/63/563061363.db2.gz	QFDSTMJXZMUQPC-MRXNPFEDSA-N	-1	1	484.535	-0.346	1	30		JBEFMM
C[C@@]1(O)c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@H]3C[C@H]21	ZINC000028713786	563077391	/nfs/dbraw/zinc/07/73/91/563077391.db2.gz	JZXUOYAWEUAJQT-SIWWJPQTSA-O	-1	1	459.475	-0.070	1	30		JBEFMM
C[C@@]1(O)c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@H]3C[C@@H]21	ZINC000028713787	563077425	/nfs/dbraw/zinc/07/74/25/563077425.db2.gz	JZXUOYAWEUAJQT-ZEJPRLEYSA-O	-1	1	459.475	-0.070	1	30		JBEFMM
C[C@@]1(O)c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3C[C@H]21	ZINC000028713788	563077344	/nfs/dbraw/zinc/07/73/44/563077344.db2.gz	JZXUOYAWEUAJQT-DROLTMFYSA-O	-1	1	459.475	-0.070	1	30		JBEFMM
C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@H]3[C@H](O)[C@H]21	ZINC000028713789	563077413	/nfs/dbraw/zinc/07/74/13/563077413.db2.gz	KAGFAWSEFXLROL-YWBXZIDYSA-O	-1	1	459.475	-0.203	1	30		JBEFMM
C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@H]3[C@H](O)[C@@H]21	ZINC000028713790	563077372	/nfs/dbraw/zinc/07/73/72/563077372.db2.gz	KAGFAWSEFXLROL-DAVAWSQVSA-O	-1	1	459.475	-0.203	1	30		JBEFMM
C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3[C@H](O)[C@H]21	ZINC000028713791	563077405	/nfs/dbraw/zinc/07/74/05/563077405.db2.gz	KAGFAWSEFXLROL-PQZJFRCXSA-O	-1	1	459.475	-0.203	1	30		JBEFMM
C[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([N+](C)(C)C)[C@@H]3[C@H](O)[C@@H]21	ZINC000028713792	563077375	/nfs/dbraw/zinc/07/73/75/563077375.db2.gz	KAGFAWSEFXLROL-JBXGOCOISA-O	-1	1	459.475	-0.203	1	30		JBEFMM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccc(F)cc2O)[C@@H](O)[C@H]1O	ZINC000028865786	563083654	/nfs/dbraw/zinc/08/36/54/563083654.db2.gz	VXKIOONZFRMEPK-CNEMSGBDSA-N	-1	1	484.422	-0.861	1	30		JBEFMM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4\CCN(O)C4=O)CS[C@H]23)cs1	ZINC000029552215	563106412	/nfs/dbraw/zinc/10/64/12/563106412.db2.gz	DDUCSYXPEWKKCK-RTUJGFOHSA-N	-1	1	480.484	-0.810	1	30		JBEFMM
CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(C)[C@@H](Sc3nc(=O)c(=O)[n-]n3C)S(=O)(=O)[C@H]12	ZINC000040466210	563144311	/nfs/dbraw/zinc/14/43/11/563144311.db2.gz	YQCPZEBKYIIUMN-VHSSKADRSA-N	-1	1	478.508	-0.345	1	30		JBEFMM
CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(C)[C@H](Sc3nc(=O)c(=O)[n-]n3C)S(=O)(=O)[C@H]12	ZINC000040466213	563144288	/nfs/dbraw/zinc/14/42/88/563144288.db2.gz	YQCPZEBKYIIUMN-MORSLUCNSA-N	-1	1	478.508	-0.345	1	30		JBEFMM
Nc1nc(=NN=Cc2ccc(CCC(=O)[O-])cc2)[nH]c2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049017452	563197389	/nfs/dbraw/zinc/19/73/89/563197389.db2.gz	RMOLMLSFQKBAFR-SJAHVIETSA-N	-1	1	457.447	-0.517	1	30		JBEFMM