smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)COc1ccc(N(CCO)CCO)cc1CC(NC(C)=O)(C(=O)OCC)C(=O)OCC	ZINC000016682840	553572754	/nfs/dbraw/zinc/57/27/54/553572754.db2.gz	DBXUWWHTFZBPRV-UHFFFAOYSA-N	0	0	512.556	-0.037	40	10		KBCBRN
O=C1CSC(=S)N1N1C(=O)[C@H]2[C@H](C1=O)C1C=CC2[C@H]2C(=O)N(N3C(=O)CSC3=S)C(=O)[C@H]21	ZINC000025501600	553809499	/nfs/dbraw/zinc/80/94/99/553809499.db2.gz	VPPAABKEGGEKCO-MZZZEUIUSA-N	0	0	508.584	-0.445	40	10		KBCBRN
O=C1CSC(=S)N1N1C(=O)[C@H]2[C@H](C1=O)C1C=CC2[C@@H]2C(=O)N(N3C(=O)CSC3=S)C(=O)[C@H]21	ZINC000025501605	553809539	/nfs/dbraw/zinc/80/95/39/553809539.db2.gz	VPPAABKEGGEKCO-DSZPSKDJSA-N	0	0	508.584	-0.445	40	10		KBCBRN
O=C1CSC(=S)N1N1C(=O)[C@H]2[C@H](C1=O)C1C=CC2[C@H]2C(=O)N(N3C(=O)CSC3=S)C(=O)[C@@H]21	ZINC000025501609	553809490	/nfs/dbraw/zinc/80/94/90/553809490.db2.gz	VPPAABKEGGEKCO-MTLPVFSZSA-N	0	0	508.584	-0.445	40	10		KBCBRN
CCOC(=O)CNC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000070665253	553596018	/nfs/dbraw/zinc/59/60/18/553596018.db2.gz	MVWBYZZUZQBMFZ-IJELJUKBSA-N	0	0	531.470	-0.263	40	10		KBCBRN
CCOC(=O)CNC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000070665259	553596061	/nfs/dbraw/zinc/59/60/61/553596061.db2.gz	MVWBYZZUZQBMFZ-UJZPCYGSSA-N	0	0	531.470	-0.263	40	10		KBCBRN
COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)N(Cc2ccccc2O)C4)[C@H](O)[C@@H]3O)cc1	ZINC000097976669	553972052	/nfs/dbraw/zinc/97/20/52/553972052.db2.gz	QDYUGXHMUFQDQH-NHDJFNNMSA-N	0	0	624.691	-0.277	40	10		KBCBRN
O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)NN3CCOCC3)C2=O)SC1=S)NN1CCOCC1	ZINC000101002413	554552896	/nfs/dbraw/zinc/55/28/96/554552896.db2.gz	IWFJJDGIWYELLE-FOCLMDBBSA-N	0	0	574.732	-0.574	40	10		KBCBRN
CN1CCN(NC(=O)CCN2C(=O)/C(=C3\SC(=S)N(CCC(=O)NN4CCN(C)CC4)C3=O)SC2=S)CC1	ZINC000101002421	554552890	/nfs/dbraw/zinc/55/28/90/554552890.db2.gz	ZHTIPNAHONDPSL-ISLYRVAYSA-N	0	0	600.818	-0.744	40	10		KBCBRN
O=C1CSC(=S)N1N1C(=O)[C@H]2[C@@H](C1=O)C1C=CC2[C@@H]2C(=O)N(N3C(=O)CSC3=S)C(=O)[C@H]21	ZINC000195528756	571563255	/nfs/dbraw/zinc/56/32/55/571563255.db2.gz	VPPAABKEGGEKCO-AGIKJDDDSA-N	0	0	508.584	-0.445	40	10		KBCBRN
O=C1CSC(=S)N1N1C(=O)[C@H]2[C@@H](C1=O)C1C=CC2[C@@H]2C(=O)N(N3C(=O)CSC3=S)C(=O)[C@@H]21	ZINC000195528757	571563272	/nfs/dbraw/zinc/56/32/72/571563272.db2.gz	VPPAABKEGGEKCO-ARAPJZHZSA-N	0	0	508.584	-0.445	40	10		KBCBRN
CCOC(=O)CNC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000217361501	571600872	/nfs/dbraw/zinc/60/08/72/571600872.db2.gz	MVWBYZZUZQBMFZ-LYVDORBWSA-N	0	0	531.470	-0.263	40	10		KBCBRN