smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)S(=O)(=O)c1ccc(C2=CC3=C(NC(=O)/C3=N\O[C@@H]3CCOC3=O)[C@@H]3CN(C)CC[C@@H]23)cc1	ZINC000100186168	554243012	/nfs/dbraw/zinc/24/30/12/554243012.db2.gz	QEHGCQJLOZOLSS-PWIZWCRZSA-N	0	3	500.577	0.974	40	30		KCEBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\NC(N)=S)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000104144834	571374801	/nfs/dbraw/zinc/37/48/01/571374801.db2.gz	JLDPEEBUGNUBEN-IIFYYVLUSA-N	0	3	600.650	0.649	40	30		KCEBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(N)=S)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000104144838	571374856	/nfs/dbraw/zinc/37/48/56/571374856.db2.gz	JLDPEEBUGNUBEN-DFKLOOAESA-N	0	3	600.650	0.649	40	30		KCEBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\NC(N)=S)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1	ZINC000104144841	571374787	/nfs/dbraw/zinc/37/47/87/571374787.db2.gz	JLDPEEBUGNUBEN-PWGGPHMRSA-N	0	3	600.650	0.649	40	30		KCEBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(N)=S)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1	ZINC000104144847	571374834	/nfs/dbraw/zinc/37/48/34/571374834.db2.gz	JLDPEEBUGNUBEN-OYYMLUQUSA-N	0	3	600.650	0.649	40	30		KCEBHN
N=C(N)NN=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@H](O)c1ccc([C@H](O)C(=NNC(=N)N)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1	ZINC000196276960	571564117	/nfs/dbraw/zinc/56/41/17/571564117.db2.gz	ZUNKTBISFKRYPV-YBPANQCPSA-N	0	3	684.590	0.642	40	30		KCEBHN
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCS[C@H]12)c1csc(NC(=O)[C@H](C)N)n1	ZINC000299888734	572142209	/nfs/dbraw/zinc/14/22/09/572142209.db2.gz	VOPANQNVVCPHQR-DGVXXNCNSA-N	0	3	568.634	0.153	40	30		KCEBHN
CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCS[C@@H]12)c1csc(NC(=O)[C@H](C)N)n1	ZINC000299888735	572142198	/nfs/dbraw/zinc/14/21/98/572142198.db2.gz	VOPANQNVVCPHQR-KCJDHBRGSA-N	0	3	568.634	0.153	40	30		KCEBHN
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCS[C@@H]12)c1csc(NC(=O)[C@H](C)N)n1	ZINC000299888736	572142243	/nfs/dbraw/zinc/14/22/43/572142243.db2.gz	VOPANQNVVCPHQR-LWGAZXOISA-N	0	3	568.634	0.153	40	30		KCEBHN
CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCS[C@H]12)c1csc(NC(=O)[C@H](C)N)n1	ZINC000299888737	572142123	/nfs/dbraw/zinc/14/21/23/572142123.db2.gz	VOPANQNVVCPHQR-MWJQBAMBSA-N	0	3	568.634	0.153	40	30		KCEBHN