smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)c1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2ccccc2)[N@H+]3C)cc1	ZINC000022920942	555974656	/nfs/dbraw/zinc/97/46/56/555974656.db2.gz	HRNAEOUEYGGOFQ-GSLIJJQTSA-N	1	1	463.626	2.222	40	10	biogenic,in-vitro	JECBMO
CN(C)c1ccc(C[N@@H+]2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2ccccc2)N3C)cc1	ZINC000022920942	555974660	/nfs/dbraw/zinc/97/46/60/555974660.db2.gz	HRNAEOUEYGGOFQ-GSLIJJQTSA-N	1	1	463.626	2.222	40	10	biogenic,in-vitro	JECBMO
CN(C)c1ccc(C[N@H+]2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2ccccc2)N3C)cc1	ZINC000022920942	555974663	/nfs/dbraw/zinc/97/46/63/555974663.db2.gz	HRNAEOUEYGGOFQ-GSLIJJQTSA-N	1	1	463.626	2.222	40	10	biogenic,in-vitro	JECBMO
COc1cccc([C@H]2[NH2+][C@](Cc3cnc[nH]3)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)c1O	ZINC000100130644	569753426	/nfs/dbraw/zinc/75/34/26/569753426.db2.gz	ZXWDWYSITBIUGA-RGKFVRLKSA-N	1	1	496.907	2.294	40	10		JECBMO
C[NH+]1CCN(NC(=O)CCN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)CC1	ZINC000012223367	523912674	/nfs/dbraw/zinc/91/26/74/523912674.db2.gz	YJXTYNAYTPYEIU-QINSGFPZSA-N	1	1	469.430	2.319	40	10		JECBMO
CN(C)c1ccc([C@@H]2NC3=NCN(CCC[NH+]4CCOCC4)CN3c3nc4ccccc4n32)cc1	ZINC000013638255	555545901	/nfs/dbraw/zinc/54/59/01/555545901.db2.gz	YHCUPKBXJPENHO-XMMPIXPASA-N	1	1	474.613	2.368	40	10		JECBMO
CN(C)c1ccc([C@H]2NC3=NCN(CCC[NH+]4CCOCC4)CN3c3nc4ccccc4n32)cc1	ZINC000013638258	555545728	/nfs/dbraw/zinc/54/57/28/555545728.db2.gz	YHCUPKBXJPENHO-DEOSSOPVSA-N	1	1	474.613	2.368	40	10		JECBMO
C[NH+]1CCN(NC(=O)CCCCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)CC1	ZINC000008820022	554706499	/nfs/dbraw/zinc/70/64/99/554706499.db2.gz	JGEPPAJBTNKTLM-RGEXLXHISA-N	1	1	476.624	2.456	40	10		JECBMO
CCOc1cccc([C@@H]2[NH2+][C@](Cc3cnc[nH]3)(C(=O)[O-])[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1O	ZINC000102999860	569831253	/nfs/dbraw/zinc/83/12/53/569831253.db2.gz	MXGAIUNQEBMILM-LMMUWCHVSA-N	1	1	490.516	2.026	40	10		JECBMO
COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C(/C)NN2CC[NH+](C)CC2)cc1	ZINC000020288722	555758287	/nfs/dbraw/zinc/75/82/87/555758287.db2.gz	DZSBEQDKAKLUFC-PGMHBOJBSA-N	1	1	450.499	2.380	40	10		JECBMO
O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CC[N@@H+](Cc4ccccc4O)C[C@@H]13)O2	ZINC000253403865	570096873	/nfs/dbraw/zinc/09/68/73/570096873.db2.gz	QPEXBUWDDJASDK-FUDKSRODSA-N	1	1	477.561	2.331	40	10		JECBMO
O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CC[N@H+](Cc4ccccc4O)C[C@@H]13)O2	ZINC000253403865	570096875	/nfs/dbraw/zinc/09/68/75/570096875.db2.gz	QPEXBUWDDJASDK-FUDKSRODSA-N	1	1	477.561	2.331	40	10		JECBMO
COc1ccc(CNC(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccc(N(C)C)cc3)[N@H+]2C)cc1	ZINC000022920928	555974588	/nfs/dbraw/zinc/97/45/88/555974588.db2.gz	WVWUZHHMPIMZQJ-RELGLDOUSA-N	1	1	493.652	2.231	40	10	biogenic,in-vitro	JECBMO
CN(C)c1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCc4ccccc42)[N@H+]3C)cc1	ZINC000022920894	555974706	/nfs/dbraw/zinc/97/47/06/555974706.db2.gz	YOLGUBGGAMTWAT-RELGLDOUSA-N	1	1	475.637	2.495	40	10	biogenic,in-vitro	JECBMO
CN(C)c1ccc(C[N@@H+]2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCc4ccccc42)N3C)cc1	ZINC000022920894	555974711	/nfs/dbraw/zinc/97/47/11/555974711.db2.gz	YOLGUBGGAMTWAT-RELGLDOUSA-N	1	1	475.637	2.495	40	10	biogenic,in-vitro	JECBMO
CN(C)c1ccc(C[N@H+]2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCc4ccccc42)N3C)cc1	ZINC000022920894	555974715	/nfs/dbraw/zinc/97/47/15/555974715.db2.gz	YOLGUBGGAMTWAT-RELGLDOUSA-N	1	1	475.637	2.495	40	10	biogenic,in-vitro	JECBMO