smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOCCOc1ccc(-c2nnc(CCC(=O)Nc3ccc(OC)cc3OC)c(=O)[nH]2)cc1OC	ZINC000034766894	520038666	/nfs/dbraw/zinc/03/86/66/520038666.db2.gz	HSFMZSBTHVYPOJ-UHFFFAOYSA-N	0	2	498.536	3.257	10	0		JGAELN
Cc1ccc(C(=O)Nc2cnc(N3CC[NH+](CC(=O)Nc4cccc(C)c4)CC3)c(C(=O)[O-])c2)cc1	ZINC000064979044	526227535	/nfs/dbraw/zinc/22/75/35/526227535.db2.gz	MTNGALMLUFBBMH-UHFFFAOYSA-N	0	2	487.560	3.410	10	0		JGAELN
O=C(NC1CCCC1)c1cc(I)cc(I)c1O	ZINC000070237058	527509434	/nfs/dbraw/zinc/50/94/34/527509434.db2.gz	AGYZBCMECHGSGC-UHFFFAOYSA-N	0	2	457.049	3.274	10	0		JGAELN
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CCc4ccccc4)CC3)cc21	ZINC000009847172	555547692	/nfs/dbraw/zinc/54/76/92/555547692.db2.gz	WSMQLUAQZNPXFD-UHFFFAOYSA-N	0	2	451.498	3.140	10	0		JGAELN
CC(C)(C)OC(=O)[C@]1(Cn2cc[nH+]c2)C[C@H](C(=O)[O-])[C@@H](c2cnco2)N1C(=O)OCc1ccccc1	ZINC000407986891	570185722	/nfs/dbraw/zinc/18/57/22/570185722.db2.gz	OPPQAALZQJYBNA-JVFUWBCBSA-N	0	2	496.520	3.436	10	0		JGAELN
COc1cc([C@H]2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc(OC)c3O[C@@H]2CO)ccc1O	ZINC000004099010	562932289	/nfs/dbraw/zinc/93/22/89/562932289.db2.gz	NIOAGUZTTGFPGK-ILBGXUMGSA-N	0	2	494.452	3.467	10	0	biogenic,in-vitro	JGAELN
COc1cc([C@H]2Oc3cc(-c4cc(O)c5c(=O)cc(O)cc-5o4)cc(OC)c3O[C@@H]2CO)ccc1O	ZINC000004099010	562932290	/nfs/dbraw/zinc/93/22/90/562932290.db2.gz	NIOAGUZTTGFPGK-ILBGXUMGSA-N	0	2	494.452	3.467	10	0	biogenic,in-vitro	JGAELN
CC(C)CNC(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccccc4)ccc3n2)CC1	ZINC000033260821	519734216	/nfs/dbraw/zinc/73/42/16/519734216.db2.gz	OMWIENBPJVJMIR-UHFFFAOYSA-N	0	2	489.576	3.080	10	0		JGAELN
NS(=O)(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1	ZINC000009090827	562955455	/nfs/dbraw/zinc/95/54/55/562955455.db2.gz	DUIGINIRZZKWJC-UHFFFAOYSA-N	0	2	489.966	3.475	10	0		JGAELN
Cc1ccc(NC(=O)C[NH+]2CCN(c3ncc(NC(=O)c4cccs4)cc3C(=O)[O-])CC2)cc1	ZINC000064979029	525052964	/nfs/dbraw/zinc/05/29/64/525052964.db2.gz	QBNFXORICOSJHG-UHFFFAOYSA-N	0	2	479.562	3.163	10	0		JGAELN
CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)c1cc(NC(C)=O)ccc1OC	ZINC000009442322	562956229	/nfs/dbraw/zinc/95/62/29/562956229.db2.gz	MGEUVJZNEDBNAB-UHFFFAOYSA-N	0	2	493.582	3.088	10	0		JGAELN
CC(C)(C)OC(=O)[C@]1(Cn2cc[nH+]c2)C[C@@H](C(=O)[O-])[C@@H](c2cnco2)N1C(=O)OCc1ccccc1	ZINC000407986894	570185677	/nfs/dbraw/zinc/18/56/77/570185677.db2.gz	OPPQAALZQJYBNA-KNOQFWTLSA-N	0	2	496.520	3.436	10	0		JGAELN
O=S(=O)(c1cccc2c1cccc2S(=O)(=O)c1cc(O)ccc1O)c1cc(O)ccc1O	ZINC000015769700	563011736	/nfs/dbraw/zinc/01/17/36/563011736.db2.gz	QQILNJKVNOAUNH-UHFFFAOYSA-N	0	2	472.496	3.328	10	0		JGAELN
COc1ccc(N2C(=O)NC(=O)C(=C(NCc3ccccc3OC)Nc3ccccc3)C2=O)cc1	ZINC000101382447	569795506	/nfs/dbraw/zinc/79/55/06/569795506.db2.gz	QSNXHXNBUJAVMY-FCQUAONHSA-N	0	2	472.501	3.400	10	0		JGAELN
COc1ccc(OC)c(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)c1	ZINC000003654960	194351584	/nfs/dbraw/zinc/35/15/84/194351584.db2.gz	QPYBSAFUHBWRDJ-UHFFFAOYSA-N	0	2	455.330	3.176	10	0		JGAELN
Cc1ccc(NC(=O)C[NH+]2CCN(c3ncc(NC(=O)c4ccccc4F)cc3C(=O)[O-])CC2)cc1	ZINC000064979028	525053617	/nfs/dbraw/zinc/05/36/17/525053617.db2.gz	WYFFAVGPAKNDNB-UHFFFAOYSA-N	0	2	491.523	3.240	10	0		JGAELN
CC[C@]12CC=C(N(C=O)c3ccccn3)C=C1N([C@H](C)C(=O)[O-])[C@H](CNc1ccc(C#N)cc1)[N@@H+]2C	ZINC000102139436	569810115	/nfs/dbraw/zinc/81/01/15/569810115.db2.gz	MWSBUTQADFMZKH-JRLVAEJTSA-N	0	2	486.576	3.395	10	0		JGAELN
CC[C@]12CC=C(N(C=O)c3ccccn3)C=C1N([C@H](C)C(=O)[O-])[C@H](CNc1ccc(C#N)cc1)[N@H+]2C	ZINC000102139436	569810116	/nfs/dbraw/zinc/81/01/16/569810116.db2.gz	MWSBUTQADFMZKH-JRLVAEJTSA-N	0	2	486.576	3.395	10	0		JGAELN
COc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)c(OC)c1	ZINC000003654936	194351613	/nfs/dbraw/zinc/35/16/13/194351613.db2.gz	OLCXGHQWHULHFK-UHFFFAOYSA-N	0	2	455.330	3.176	10	0		JGAELN
CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1cc(Cl)ccc1Cl	ZINC000012605638	195051487	/nfs/dbraw/zinc/05/14/87/195051487.db2.gz	OHHFTDDNZMQYKA-UHFFFAOYSA-N	0	2	452.385	3.111	10	0		JGAELN
CC(C)(C)OC(=O)[C@]1(Cn2cc[nH+]c2)C[C@H](C(=O)[O-])[C@H](c2cnco2)N1C(=O)OCc1ccccc1	ZINC000097100464	569744117	/nfs/dbraw/zinc/74/41/17/569744117.db2.gz	OPPQAALZQJYBNA-DMJCMNNJSA-N	0	2	496.520	3.436	10	0		JGAELN
CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc43)cc2)CC1	ZINC000220483101	569883598	/nfs/dbraw/zinc/88/35/98/569883598.db2.gz	JTGUGSWLWPKCGF-UHFFFAOYSA-N	0	2	468.579	3.444	10	0		JGAELN
CCOc1ccc(OCC)c(S(=O)(=O)Nc2cnc(N3CCN(c4ccccc4)CC3)nc2)c1	ZINC000224276886	569938922	/nfs/dbraw/zinc/93/89/22/569938922.db2.gz	BLJDPONCRJOLPV-UHFFFAOYSA-N	0	2	483.594	3.401	10	0		JGAELN
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccccc3C(=O)OC)c21	ZINC000004732189	194394176	/nfs/dbraw/zinc/39/41/76/194394176.db2.gz	RHKXZNSIHRWGHX-UHFFFAOYSA-N	0	2	467.341	3.336	10	0		JGAELN