smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NS(=O)(=O)c1cccc(NC(=O)CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])c1	ZINC000022925452	557048578	/nfs/dbraw/zinc/04/85/78/557048578.db2.gz	OQHHRCKUFDNVQO-UHFFFAOYSA-N	-2	2	446.438	-1.870	40	0		IAABLL
NS(=O)(=O)c1ccc(NC(=O)CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])cc1	ZINC000022925456	557048633	/nfs/dbraw/zinc/04/86/33/557048633.db2.gz	CHAXERHPYAAFPM-UHFFFAOYSA-N	-2	2	446.438	-1.870	40	0		IAABLL
NC(=[NH2+])NCCC[C@@H](NC(=O)C[N@@H+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)[O-]	ZINC000022942274	557053772	/nfs/dbraw/zinc/05/37/72/557053772.db2.gz	BGQSOKVCMRECDD-SNVBAGLBSA-N	-2	2	448.433	-3.323	40	0		IAABLL
NC(=[NH2+])NCCC[C@@H](NC(=O)C[N@H+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)[O-]	ZINC000022942274	557053770	/nfs/dbraw/zinc/05/37/70/557053770.db2.gz	BGQSOKVCMRECDD-SNVBAGLBSA-N	-2	2	448.433	-3.323	40	0		IAABLL
NC(=[NH2+])NCCC[C@H](NC(=O)C[N@@H+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)[O-]	ZINC000022942277	557053860	/nfs/dbraw/zinc/05/38/60/557053860.db2.gz	BGQSOKVCMRECDD-JTQLQIEISA-N	-2	2	448.433	-3.323	40	0		IAABLL
NC(=[NH2+])NCCC[C@H](NC(=O)C[N@H+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)[O-]	ZINC000022942277	557053858	/nfs/dbraw/zinc/05/38/58/557053858.db2.gz	BGQSOKVCMRECDD-JTQLQIEISA-N	-2	2	448.433	-3.323	40	0		IAABLL
C[C@@H](NC(=O)C[N@@H+](CCN(CC(=O)[O-])CC(=O)N[C@@H](C)C(=O)[O-])CC(=O)[O-])C(=O)[O-]	ZINC000022943429	557054450	/nfs/dbraw/zinc/05/44/50/557054450.db2.gz	WHIDQFWORDVNOM-AOOOYVTPSA-N	-3	2	434.402	-3.062	40	0		IAABLL
C[C@@H](NC(=O)C[N@H+](CCN(CC(=O)[O-])CC(=O)N[C@@H](C)C(=O)[O-])CC(=O)[O-])C(=O)[O-]	ZINC000022943429	557054446	/nfs/dbraw/zinc/05/44/46/557054446.db2.gz	WHIDQFWORDVNOM-AOOOYVTPSA-N	-3	2	434.402	-3.062	40	0		IAABLL
C[C@@H](NC(=O)CN(CC[N@@H+](CC(=O)[O-])CC(=O)N[C@@H](C)C(=O)[O-])CC(=O)[O-])C(=O)[O-]	ZINC000022943429	557054445	/nfs/dbraw/zinc/05/44/45/557054445.db2.gz	WHIDQFWORDVNOM-AOOOYVTPSA-N	-3	2	434.402	-3.062	40	0		IAABLL
C[C@@H](NC(=O)CN(CC[N@H+](CC(=O)[O-])CC(=O)N[C@@H](C)C(=O)[O-])CC(=O)[O-])C(=O)[O-]	ZINC000022943429	557054441	/nfs/dbraw/zinc/05/44/41/557054441.db2.gz	WHIDQFWORDVNOM-AOOOYVTPSA-N	-3	2	434.402	-3.062	40	0		IAABLL
C[C@H](NC(=O)CN(CC[N@@H+](CC(=O)[O-])CC(=O)N[C@@H](C)C(=O)[O-])CC(=O)[O-])C(=O)[O-]	ZINC000022943432	557054481	/nfs/dbraw/zinc/05/44/81/557054481.db2.gz	WHIDQFWORDVNOM-UWVGGRQHSA-N	-3	2	434.402	-3.062	40	0		IAABLL
C[C@H](NC(=O)CN(CC[N@H+](CC(=O)[O-])CC(=O)N[C@@H](C)C(=O)[O-])CC(=O)[O-])C(=O)[O-]	ZINC000022943432	557054477	/nfs/dbraw/zinc/05/44/77/557054477.db2.gz	WHIDQFWORDVNOM-UWVGGRQHSA-N	-3	2	434.402	-3.062	40	0		IAABLL
C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000169688935	569000250	/nfs/dbraw/zinc/00/02/50/569000250.db2.gz	VXVNYCRICCVPTD-XXOVMQRRSA-N	-2	2	444.440	-1.601	40	0	in-vitro	IAABLL
C[C@@H](NC(=O)CN(CC[N@@H+](CC(=O)[O-])CC(=O)N[C@H](C)C(=O)[O-])CC(=O)[O-])C(=O)[O-]	ZINC000254396512	569209229	/nfs/dbraw/zinc/20/92/29/569209229.db2.gz	WHIDQFWORDVNOM-NXEZZACHSA-N	-3	2	434.402	-3.062	40	0		IAABLL
C[C@@H](NC(=O)CN(CC[N@H+](CC(=O)[O-])CC(=O)N[C@H](C)C(=O)[O-])CC(=O)[O-])C(=O)[O-]	ZINC000254396512	569209228	/nfs/dbraw/zinc/20/92/28/569209228.db2.gz	WHIDQFWORDVNOM-NXEZZACHSA-N	-3	2	434.402	-3.062	40	0		IAABLL