smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2C(=O)C(=CNCC[NH+]3CCN(C(C)=O)CC3)C(=O)NC2=S)cc1	ZINC000001838208	536657339	/nfs/dbraw/zinc/65/73/39/536657339.db2.gz	CNOWXWRNRYOXCW-GHRIWEEISA-N	1	2	431.518	0.081	50	10		ICCALO
C[NH+](C)CCNC=C1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O	ZINC000002323983	132252220	/nfs/dbraw/zinc/25/22/20/132252220.db2.gz	KTEGZKMNCYAKNK-FMIVXFBMSA-N	1	2	428.230	0.909	50	10		ICCALO
COc1ccc(CCN2C(=O)NC(=O)C(=CNCC[NH+]3CCOCC3)C2=O)cc1OC	ZINC000019371469	556748428	/nfs/dbraw/zinc/74/84/28/556748428.db2.gz	MYWAQRHHMPXYOR-PEZBUJJGSA-N	1	2	432.477	0.130	50	10		ICCALO
CN1C(=O)C(=CNCC[NH+]2CCN(C(=S)Nc3ccccc3)CC2)C(=O)N(C)C1=O	ZINC000019771141	556913088	/nfs/dbraw/zinc/91/30/88/556913088.db2.gz	NXKXELQVEZWJCS-UHFFFAOYSA-N	1	2	430.534	0.525	50	10		ICCALO
COc1ccc(CCN2C(=O)NC(=O)C(=CNCCC[NH+]3CCOCC3)C2=O)cc1OC	ZINC000020292515	557005893	/nfs/dbraw/zinc/00/58/93/557005893.db2.gz	MQOJRQHCXBITPP-ICFOKQHNSA-N	1	2	446.504	0.521	50	10		ICCALO
CNC(=S)N1CC[NH+](CCNC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)CC1	ZINC000020436329	557016475	/nfs/dbraw/zinc/01/64/75/557016475.db2.gz	SHSGXDVRWFMKJJ-DTQAZKPQSA-N	1	2	446.602	0.338	50	10		ICCALO
COCCNC(=O)Cn1cc(OC)c(=O)cc1C[NH+]1CCN(c2ccc(OC)cc2)CC1	ZINC000022698823	523901798	/nfs/dbraw/zinc/90/17/98/523901798.db2.gz	NDHJLBNKPGWUTA-UHFFFAOYSA-N	1	2	444.532	0.950	50	10		ICCALO
COC(=O)[C@@H]1CS[C@@H](C(=O)OC)N1C(=O)C[NH+]1CCN(c2ccc(OC)cc2)CC1	ZINC000036043356	523761936	/nfs/dbraw/zinc/76/19/36/523761936.db2.gz	LVGYSMKAQBPGID-WMZOPIPTSA-N	1	2	437.518	0.433	50	10		ICCALO
COC(=O)[C@H]1CS[C@@H](C(=O)OC)N1C(=O)C[NH+]1CCN(c2ccc(OC)cc2)CC1	ZINC000036043358	523980371	/nfs/dbraw/zinc/98/03/71/523980371.db2.gz	LVGYSMKAQBPGID-AEFFLSMTSA-N	1	2	437.518	0.433	50	10		ICCALO
COC(=O)[C@@H]1CS[C@H](C(=O)OC)N1C(=O)C[NH+]1CCN(c2ccc(OC)cc2)CC1	ZINC000036043361	523761507	/nfs/dbraw/zinc/76/15/07/523761507.db2.gz	LVGYSMKAQBPGID-FUHWJXTLSA-N	1	2	437.518	0.433	50	10		ICCALO
COC(=O)[C@H]1SC[C@H](C(=O)OC)N1C(=O)C[NH+]1CCN(c2ccc(OC)cc2)CC1	ZINC000036043363	523996749	/nfs/dbraw/zinc/99/67/49/523996749.db2.gz	LVGYSMKAQBPGID-SJLPKXTDSA-N	1	2	437.518	0.433	50	10		ICCALO
COc1ccc(N2CC[NH+](CCNS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1	ZINC000053517439	568908500	/nfs/dbraw/zinc/90/85/00/568908500.db2.gz	VVVNVCZWIFBLEW-UHFFFAOYSA-N	1	2	431.518	0.965	50	10		ICCALO
COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCCCO)c3ccco3)CC2)cc1	ZINC000056946047	563142952	/nfs/dbraw/zinc/14/29/52/563142952.db2.gz	JDRAORMTCNZWGO-IBGZPJMESA-N	1	2	430.505	0.766	50	10		ICCALO
COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCCCO)c3ccco3)CC2)cc1	ZINC000056946049	563142899	/nfs/dbraw/zinc/14/28/99/563142899.db2.gz	JDRAORMTCNZWGO-LJQANCHMSA-N	1	2	430.505	0.766	50	10		ICCALO
COc1ccc(N2CC[NH+](CCNC(=O)C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1	ZINC000056997786	569428872	/nfs/dbraw/zinc/42/88/72/569428872.db2.gz	LMOAHBOPSZMYAW-UHFFFAOYSA-N	1	2	440.500	0.979	50	10		ICCALO
COc1ccc(CCN2C(=O)NC(=O)C(=CNCC[NH+]3CCOCC3)C2=O)cc1OC	ZINC000101043152	557215457	/nfs/dbraw/zinc/21/54/57/557215457.db2.gz	MYWAQRHHMPXYOR-JQIJEIRASA-N	1	2	432.477	0.130	50	10		ICCALO
COc1ccc(CCN2C(=O)NC(=O)C(=CNCCC[NH+]3CCOCC3)C2=O)cc1OC	ZINC000101063663	557219286	/nfs/dbraw/zinc/21/92/86/557219286.db2.gz	MQOJRQHCXBITPP-BMRADRMJSA-N	1	2	446.504	0.521	50	10		ICCALO