smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH2+]CC[C@@]1(C(=O)O[C@@H]2Cc3c(cc4oc(C)cc([O-])c-4c3=O)OC2(C)C)O[C@@H]1C	ZINC000085594160	291205680	/nfs/dbraw/zinc/20/56/80/291205680.db2.gz	QZHHFKOYAUEAHJ-LPCJOIQWSA-N	1	1	417.458	2.199	1	30	biogenic,in-vitro	HEEFMO
C=C1[C@@H](O)[C@]23CC[C@H]1[C@H](OC(C)=O)[C@H]2[C@]12[C@@H]4C[C@H]3[C@H]1[N@@H+](CC)C[C@]4(C)CC[C@@H]2O	ZINC000095912794	291202369	/nfs/dbraw/zinc/20/23/69/291202369.db2.gz	WYDGCJLTZZIEHA-RGBYBVADSA-N	1	1	401.547	2.363	1	30	biogenic,in-vitro	HEEFMO
C[NH+]1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(CCC#N)c3n2)CC1	ZINC000004238391	536427116	/nfs/dbraw/zinc/42/71/16/536427116.db2.gz	NHGNZCPUANLRFK-UHFFFAOYSA-N	1	1	409.881	2.172	1	30		HEEFMO
CN(CC[N+](C)(C)C)C(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3C1=O)C(=O)N2	ZINC000102086497	717145228	/nfs/dbraw/zinc/14/52/28/717145228.db2.gz	PDMZIQZUUKWXHT-UHFFFAOYSA-O	1	1	405.478	2.436	1	30		HEEFMO
C=C1[C@H]2C[C@@]3([C@H]4C[C@H]5[C@@]6([C@@H]3C[C@@H]2O)[C@@H]4[N@@H+](CC)C[C@]5(C)CC[C@@H]6O)[C@@H]1OC(C)=O	ZINC000070454324	291202398	/nfs/dbraw/zinc/20/23/98/291202398.db2.gz	CZXUYBQFBFSXKM-ORDWSRHTSA-N	1	1	401.547	2.363	1	30	biogenic,in-vitro	HEEFMO
C[NH2+]CC[C@]1(C(=O)O[C@@H]2Cc3c(cc4oc(C)cc([O-])c-4c3=O)OC2(C)C)O[C@@H]1C	ZINC000085594159	291205685	/nfs/dbraw/zinc/20/56/85/291205685.db2.gz	QZHHFKOYAUEAHJ-IPTDYSPRSA-N	1	1	417.458	2.199	1	30	biogenic,in-vitro	HEEFMO
Cc1cc(OCCCO[NH+]=C(N)N)cc(C(=O)N(Cc2ccncc2)CC2CC2)c1	ZINC000027207213	581092987	/nfs/dbraw/zinc/09/29/87/581092987.db2.gz	AOSOZFAWEJOEPZ-UHFFFAOYSA-N	1	1	411.506	2.416	1	30		HEEFMO
C[N+]1(C)CCN(C(=O)c2ccc3c(c2)/C(=C2/Nc4ccccc4C2=O)C(=O)N3)CC1	ZINC000100797176	717144239	/nfs/dbraw/zinc/14/42/39/717144239.db2.gz	XPNSLJXVSKEEFV-UHFFFAOYSA-O	1	1	403.462	2.190	1	30		HEEFMO