smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCNc1nc(N)nc(N2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)n1	ZINC000013650746	562981388	/nfs/dbraw/zinc/98/13/88/562981388.db2.gz	KBYSTSKJHGXTRL-UHFFFAOYSA-N	1	3	455.610	3.541	1	30		JHEFHO
NC(=[NH2+])NCCC[C@H](N)C(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc21	ZINC000013440122	562962873	/nfs/dbraw/zinc/96/28/73/562962873.db2.gz	ASPDVTPYWFOWKG-SANMLTNESA-N	1	3	453.590	3.903	1	30		JHEFHO
C=CCNc1nc(NC)nc(N2CCC([NH2+]C[C@@H]3c4ccccc4COc4ccccc43)CC2)n1	ZINC000013650759	562981380	/nfs/dbraw/zinc/98/13/80/562981380.db2.gz	CWQIVHIWDOWJRJ-HSZRJFAPSA-N	1	3	471.609	3.794	1	30		JHEFHO
C[N@@H+]1CC[C@H](Oc2ccc(CN3CC[C@H](NC(=O)c4cccc(C#N)c4)C3)c3ccccc23)C1	ZINC000045227162	563179942	/nfs/dbraw/zinc/17/99/42/563179942.db2.gz	IJKIEYGALCQNPZ-ZEQRLZLVSA-N	1	3	454.574	3.799	1	30		JHEFHO
C[N@H+]1CC[C@H](Oc2ccc(CN3CC[C@H](NC(=O)c4cccc(C#N)c4)C3)c3ccccc23)C1	ZINC000045227162	563179943	/nfs/dbraw/zinc/17/99/43/563179943.db2.gz	IJKIEYGALCQNPZ-ZEQRLZLVSA-N	1	3	454.574	3.799	1	30		JHEFHO
O=C(CCCCC(=O)NCCC[NH2+]CCCC[NH2+]CCC(c1ccccc1)c1ccccc1)N[O-]	ZINC000013674160	562982943	/nfs/dbraw/zinc/98/29/43/562982943.db2.gz	YWIRNJHALQCAJH-UHFFFAOYSA-N	1	3	482.669	3.740	1	30		JHEFHO
C[N@@H+]1CC[C@@H](Oc2ccc(CN3CC[C@H](NC(=O)c4cccc(C#N)c4)C3)c3ccccc23)C1	ZINC000045227165	563179856	/nfs/dbraw/zinc/17/98/56/563179856.db2.gz	IJKIEYGALCQNPZ-BJKOFHAPSA-N	1	3	454.574	3.799	1	30		JHEFHO
C[N@H+]1CC[C@@H](Oc2ccc(CN3CC[C@H](NC(=O)c4cccc(C#N)c4)C3)c3ccccc23)C1	ZINC000045227165	563179858	/nfs/dbraw/zinc/17/98/58/563179858.db2.gz	IJKIEYGALCQNPZ-BJKOFHAPSA-N	1	3	454.574	3.799	1	30		JHEFHO
CN1CCN(CCc2ccc(Nc3ncc(C#N)c(-c4ccc(C(C)(C)[NH3+])cc4)n3)cc2)CC1	ZINC000021290186	563016683	/nfs/dbraw/zinc/01/66/83/563016683.db2.gz	LNPGEMWHMALOTH-UHFFFAOYSA-N	1	3	455.610	3.743	1	30		JHEFHO
CNCc1cc(O)cc2c1C[C@@H]1CCC[C@@H](C1)[C@@]13CC[C@@H](C(C)(C)O1)[C@]([NH3+])(CCO)[C@H]3C#CC2	ZINC000085543087	560071106	/nfs/dbraw/zinc/07/11/06/560071106.db2.gz	ODROVAMBTBDYPC-UERSQKSUSA-N	1	3	466.666	3.674	1	30	biogenic,in-vitro	JHEFHO
CNCc1cc(O)cc2c1C[C@H]1CCC[C@H](C1)[C@@]13C[C@@H]4CC[C@@H](CO)[C@@]([NH3+])([C@@H]4C(C)(C)O1)[C@@H]3C#CC2	ZINC000085543032	560071219	/nfs/dbraw/zinc/07/12/19/560071219.db2.gz	NMECZOWOVQOEIN-SYOUKFJYSA-N	1	3	492.704	3.920	1	30	biogenic,in-vitro	JHEFHO
CNCc1cc(O)cc2c1C[C@H]1CCC[C@@H]3[C@@H]1CC[C@H]1C[C@H]4C(C)(C)O[C@@]31[C@@H](C#CC2)[C@]4([NH3+])CCO	ZINC000085543094	560071176	/nfs/dbraw/zinc/07/11/76/560071176.db2.gz	DYQAIYVWYYKVPZ-QVFJYPSLSA-N	1	3	492.704	3.920	1	30	biogenic,in-vitro	JHEFHO
CC(C)(C)c1ccc(C[NH2+]CCCC[NH2+]CCCNC(=O)CCCCCCC(=O)N[O-])cc1	ZINC000013674150	562982948	/nfs/dbraw/zinc/98/29/48/562982948.db2.gz	HUYFJMVVGMUHAW-UHFFFAOYSA-N	1	3	462.679	3.796	1	30		JHEFHO
C=CCNc1nc(NC)nc(N2CCC([NH2+]C[C@H]3c4ccccc4COc4ccccc43)CC2)n1	ZINC000013650760	562981481	/nfs/dbraw/zinc/98/14/81/562981481.db2.gz	CWQIVHIWDOWJRJ-QHCPKHFHSA-N	1	3	471.609	3.794	1	30		JHEFHO
CC[NH2+]Cc1cc(CC/C=C/C(=O)CCc2ccc(O)c(OC)c2)cc(OCC[NH2+]C)c1[O-]	ZINC000085597111	560063118	/nfs/dbraw/zinc/06/31/18/560063118.db2.gz	SGJWDGZAAVHFRN-SOFGYWHQSA-N	1	3	456.583	3.505	1	30	biogenic,in-vitro	JHEFHO