smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@@H]1C[N+]2([O-])CCc3c([nH]c4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC	ZINC000029562035	717119432	/nfs/dbraw/zinc/11/94/32/717119432.db2.gz	KXNRITUKNSFMGJ-CUKABGIGSA-N	0	0	414.502	3.838	1	5		HHBFRN
COc1ccc(C[N@@H+]2C[C@@H]3CCC[N+]4([O-])CCC[C@H]([C@H]2CCCC(=O)[O-])[C@H]34)cc1	ZINC000072113480	717133792	/nfs/dbraw/zinc/13/37/92/717133792.db2.gz	RKZMAOCKVVYHIY-RHUQAWMLSA-N	0	0	402.535	3.638	1	5		HHBFRN
CC[C@@H]1C[N@@+]2([O-])CCc3c([nH]c4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC	ZINC000253633659	717166290	/nfs/dbraw/zinc/16/62/90/717166290.db2.gz	KXNRITUKNSFMGJ-RVVBSRLESA-N	0	0	414.502	3.838	1	5		HHBFRN
CCCC[C@@H](CC)CNC(=O)CCCCCO[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000028651086	717115809	/nfs/dbraw/zinc/11/58/09/717115809.db2.gz	OKEJQLGGVNVOIB-GOSISDBHSA-O	0	0	409.528	3.719	1	5		HHBFRN
CC[C@H](OC)[C@@H]1CCC[C@H]2[C@@H]3C(=CCC[N+]12[O-])O/C(=C1/OC(=O)C(C)=C1OC)[C@H]3C	ZINC000095913569	291250178	/nfs/dbraw/zinc/25/01/78/291250178.db2.gz	AZADMFYAIAVDAJ-WQEZPDIFSA-N	0	0	419.518	3.906	1	5	biogenic,in-vitro	HHBFRN
COc1ccc(C[N@@H+]2C[C@@H]3CCC[N@@+]4([O-])CCC[C@H]([C@H]2CCCC(=O)[O-])[C@H]34)cc1	ZINC000299811226	717180494	/nfs/dbraw/zinc/18/04/94/717180494.db2.gz	RKZMAOCKVVYHIY-QIEZQMNFSA-N	0	0	402.535	3.638	1	5		HHBFRN
COc1ccc(C[N@@H+]2C[C@@H]3CCC[N@+]4([O-])CCC[C@H]([C@H]2CCCC(=O)[O-])[C@H]34)cc1	ZINC000299811225	717180536	/nfs/dbraw/zinc/18/05/36/717180536.db2.gz	RKZMAOCKVVYHIY-JJCHBBGLSA-N	0	0	402.535	3.638	1	5		HHBFRN
COc1cc2c(c3oc4cc(OC(C)=O)c(OC(C)=O)cc4c(=O)c13)C=CC(C)(C)O2	ZINC000014780252	560226236	/nfs/dbraw/zinc/22/62/36/560226236.db2.gz	JSAPLENOPLKLFH-UHFFFAOYSA-N	0	0	424.405	3.990	1	5	biogenic,in-vitro	HHBFRN
COc1cc2c(cc1OC)c1c(ccc(O)c1OC)c1c2C[N+]2([O-])CCC[C@H]2[C@H]1O	ZINC000085949676	717137250	/nfs/dbraw/zinc/13/72/50/717137250.db2.gz	YVKYBZICLJKMQQ-UJWKWBPRSA-N	0	0	411.454	3.748	1	5		HHBFRN
COc1cc2c3c(c1O)-c1c(cc(OC)c(OC)c1OC)CC[C@@H]3[N+](C)([O-])CC2	ZINC000155358971	717154588	/nfs/dbraw/zinc/15/45/88/717154588.db2.gz	UMVVGRCBELPARC-JRQMZCAUSA-N	0	0	401.459	3.581	1	5		HHBFRN
O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@@H]1C[C@H](CO)[C@H]3O1	ZINC000003784268	581099579	/nfs/dbraw/zinc/09/95/79/581099579.db2.gz	NVSJOASGKCGXBZ-SYLNULQMSA-N	0	0	423.428	3.826	1	5		HHBFRN
CCCCOC(=O)CSc1ccc([N+](=O)[O-])c(SCC(=O)OCCCC)n1	ZINC000084154643	291249218	/nfs/dbraw/zinc/24/92/18/291249218.db2.gz	ILUVGAROPJWFBP-UHFFFAOYSA-N	0	0	416.521	3.861	1	5	biogenic,in-vitro	HHBFRN
CCCC[C@H](CC)CNC(=O)CCCCCO[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000028651090	717115688	/nfs/dbraw/zinc/11/56/88/717115688.db2.gz	OKEJQLGGVNVOIB-SFHVURJKSA-O	0	0	409.528	3.719	1	5		HHBFRN
CC[C@@H]1C[N+]2([O-])CCc3c([nH]c4cccc(OC)c43)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC	ZINC000238776119	717163183	/nfs/dbraw/zinc/16/31/83/717163183.db2.gz	KXNRITUKNSFMGJ-AFFTTWQFSA-N	0	0	414.502	3.838	1	5		HHBFRN
CC(C)=CCc1c2c(c(O)c3c(=O)c4c(O)ccc(O)c4oc13)C[C@@H](C(C)(C)O)O2	ZINC000014610220	291247791	/nfs/dbraw/zinc/24/77/91/291247791.db2.gz	BOLYIYCSCKSMCJ-HNNXBMFYSA-N	0	0	412.438	3.646	1	5	biogenic,in-vitro	HHBFRN
CC[C@@H](OC)[C@H]1CCC[C@H]2[C@@H]3C(=CCC[N+]12[O-])O/C(=C1/OC(=O)C(C)=C1OC)[C@H]3C	ZINC000238771065	717163103	/nfs/dbraw/zinc/16/31/03/717163103.db2.gz	AZADMFYAIAVDAJ-ZNFYTHQNSA-N	0	0	419.518	3.906	1	5		HHBFRN
COc1cc2c3c(c1OC)-c1c(cc(OC)c(OC)c1O)CC[C@@H]3[N+](C)([O-])CC2	ZINC000014645597	717110935	/nfs/dbraw/zinc/11/09/35/717110935.db2.gz	FUNLEDLUXZKCSJ-JRQMZCAUSA-N	0	0	401.459	3.581	1	5		HHBFRN
CC[C@@H]1C[N@+]2([O-])CCc3c([nH]c4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC	ZINC000253633660	717166378	/nfs/dbraw/zinc/16/63/78/717166378.db2.gz	KXNRITUKNSFMGJ-ZYFPSHIJSA-N	0	0	414.502	3.838	1	5		HHBFRN