smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(C[C@@H]1O[C@H](C[NH2+]Cc2cccc(Cl)c2)[C@@H](O)[C@H]1O)NCC[NH+]1CCOCC1	ZINC000015675202	560095866	/nfs/dbraw/zinc/09/58/66/560095866.db2.gz	STKSNMWHBBVQIT-KVPLUYHFSA-N	2	2	427.929	-0.243	40	0	biogenic,in-vitro	IBABLP
COCC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)[N@@H+]2C1	ZINC000015708139	560096562	/nfs/dbraw/zinc/09/65/62/560096562.db2.gz	FANMSXCPHJJQCQ-KSZLIROESA-N	2	2	444.536	-0.786	40	0	biogenic,in-vitro	IBABLP
COCC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)[N@H+]2C1	ZINC000015708139	560096560	/nfs/dbraw/zinc/09/65/60/560096560.db2.gz	FANMSXCPHJJQCQ-KSZLIROESA-N	2	2	444.536	-0.786	40	0	biogenic,in-vitro	IBABLP
O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)C3CC3)C[N@H+]21)N1CCN(c2cccc[nH+]2)CC1	ZINC000015708143	560096553	/nfs/dbraw/zinc/09/65/53/560096553.db2.gz	RXFJJLMENCYZLV-OTWHNJEPSA-N	2	2	440.548	-0.022	40	0	biogenic,in-vitro	IBABLP
O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)C3CC3)C[N@@H+]21)N1CCN(c2cccc[nH+]2)CC1	ZINC000015708143	560096552	/nfs/dbraw/zinc/09/65/52/560096552.db2.gz	RXFJJLMENCYZLV-OTWHNJEPSA-N	2	2	440.548	-0.022	40	0	biogenic,in-vitro	IBABLP
COc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)N4CC[NH+](C)CC4)[N@@H+]3C2)cc1	ZINC000015708587	560096586	/nfs/dbraw/zinc/09/65/86/560096586.db2.gz	SJBIXQNEUIRKKH-NSHGMRRFSA-N	2	2	443.548	-0.080	40	0	biogenic,in-vitro	IBABLP
COc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)N4CC[NH+](C)CC4)[N@H+]3C2)cc1	ZINC000015708587	560096585	/nfs/dbraw/zinc/09/65/85/560096585.db2.gz	SJBIXQNEUIRKKH-NSHGMRRFSA-N	2	2	443.548	-0.080	40	0	biogenic,in-vitro	IBABLP
O=C(NCCCCCCNC(=O)N1CC[NH+](CCO)CC1)N1CC[NH+](CCO)CC1	ZINC000019074987	556694917	/nfs/dbraw/zinc/69/49/17/556694917.db2.gz	AIMRWZBGHGYLFD-UHFFFAOYSA-N	2	2	428.578	-0.814	40	0		IBABLP
COc1ncccc1C[NH2+]C[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3[nH+]ccn3C)O[C@@H]2[C@@H]1O	ZINC000225519818	291306765	/nfs/dbraw/zinc/30/67/65/291306765.db2.gz	QNZVBCNLIUYGIK-AFJOWOCMSA-N	2	2	431.493	-0.094	40	0	biogenic,in-vitro	IBABLP
CC(=O)N1CCC([NH2+]C[C@H]2O[C@@H]3C[C@@H](CC(=O)NCc4[nH+]ccn4C)O[C@@H]3[C@@H]2O)CC1	ZINC000225520462	291304878	/nfs/dbraw/zinc/30/48/78/291304878.db2.gz	KSQYAMUIYXPZFR-RMEVAOCFSA-N	2	2	435.525	-0.687	40	0	biogenic,in-vitro	IBABLP
O=C(NC[C@]1(O)CC[N@H+](Cc2cccc(C[NH+]3CCOCC3)c2)C[C@H]1O)c1cnc[nH]1	ZINC000257258882	556712284	/nfs/dbraw/zinc/71/22/84/556712284.db2.gz	KVWZQYZMBSXPIK-IFMALSPDSA-N	2	2	429.521	-0.030	40	0		IBABLP
O=C(NC[C@]1(O)CC[N@@H+](Cc2cccc(C[NH+]3CCOCC3)c2)C[C@H]1O)c1cnc[nH]1	ZINC000257258882	556712282	/nfs/dbraw/zinc/71/22/82/556712282.db2.gz	KVWZQYZMBSXPIK-IFMALSPDSA-N	2	2	429.521	-0.030	40	0		IBABLP
CC(=O)N1CCC[N@@H+](C[C@@H]2OC[C@H]([NH2+]Cc3ccc(S(C)(=O)=O)cc3)[C@H]2O)CC1	ZINC000514289732	556623976	/nfs/dbraw/zinc/62/39/76/556623976.db2.gz	ZTEWRRPXHQANAI-SLFFLAALSA-N	2	2	425.551	-0.138	40	0	biogenic,in-vitro	IBABLP
CC(=O)N1CCC[N@H+](C[C@@H]2OC[C@H]([NH2+]Cc3ccc(S(C)(=O)=O)cc3)[C@H]2O)CC1	ZINC000514289732	556623975	/nfs/dbraw/zinc/62/39/75/556623975.db2.gz	ZTEWRRPXHQANAI-SLFFLAALSA-N	2	2	425.551	-0.138	40	0	biogenic,in-vitro	IBABLP
COc1cc(C[NH2+][C@@H]2C[C@@H](O)CN(C(C)=O)C[C@H]2O)ccc1OCC[NH+]1CCOCC1	ZINC000585271651	568616679	/nfs/dbraw/zinc/61/66/79/568616679.db2.gz	GKSCGYWUVPXVQN-VAMGGRTRSA-N	2	2	437.537	-0.162	40	0		IBABLP
COc1cc(C[N@H+]2C[C@H](O)C[C@@H](NC(C)=O)[C@H](O)C2)ccc1OCC[NH+]1CCOCC1	ZINC000585272006	557216766	/nfs/dbraw/zinc/21/67/66/557216766.db2.gz	IGNFKYDLZBGWDA-VAMGGRTRSA-N	2	2	437.537	-0.162	40	0		IBABLP
COc1cc(C[N@@H+]2C[C@H](O)C[C@@H](NC(C)=O)[C@H](O)C2)ccc1OCC[NH+]1CCOCC1	ZINC000585272006	557216765	/nfs/dbraw/zinc/21/67/65/557216765.db2.gz	IGNFKYDLZBGWDA-VAMGGRTRSA-N	2	2	437.537	-0.162	40	0		IBABLP