smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1cc(C[NH2+]CCC[NH2+]CCO)cc(Br)c1OCc1ccccc1F	ZINC000013732923	555604754	/nfs/dbraw/zinc/60/47/54/555604754.db2.gz	DDXIODCAKRCZSS-UHFFFAOYSA-N	2	1	455.368	3.628	10	0		JHAEMP
C[NH+]1CCN([C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC(=O)NCCc2c[nH]c3ccccc23)CC1	ZINC000023360643	556048956	/nfs/dbraw/zinc/04/89/56/556048956.db2.gz	IEVCVSMBEMUVNB-LITSAYRRSA-N	2	1	487.692	3.745	10	0		JHAEMP
COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@H+](Cc3cccc(OC)c3)C2)cc1	ZINC000012278842	525109197	/nfs/dbraw/zinc/10/91/97/525109197.db2.gz	QOHNNJUCXUBXJB-RPBOFIJWSA-N	2	1	469.651	3.603	10	0		JHAEMP
COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@@H+](Cc3cccc(OC)c3)C2)cc1	ZINC000012278842	525109204	/nfs/dbraw/zinc/10/92/04/525109204.db2.gz	QOHNNJUCXUBXJB-RPBOFIJWSA-N	2	1	469.651	3.603	10	0		JHAEMP
COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)[NH+](Cc3cccc(OC)c3)C2)cc1	ZINC000012278842	525109212	/nfs/dbraw/zinc/10/92/12/525109212.db2.gz	QOHNNJUCXUBXJB-RPBOFIJWSA-N	2	1	469.651	3.603	10	0		JHAEMP
COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)[NH+](Cc3cccc(OC)c3)C2)cc1	ZINC000012278842	525109215	/nfs/dbraw/zinc/10/92/15/525109215.db2.gz	QOHNNJUCXUBXJB-RPBOFIJWSA-N	2	1	469.651	3.603	10	0		JHAEMP
CCOc1cc(C[NH2+]CCC[NH2+]CCO)cc(Br)c1OCc1ccc(C)cc1	ZINC000013733230	555604812	/nfs/dbraw/zinc/60/48/12/555604812.db2.gz	XBQBVSFBMGXYGT-UHFFFAOYSA-N	2	1	451.405	3.797	10	0		JHAEMP
CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc(C[N@@H+]3CCC[C@@H](C(=O)N(CC)CC)C3)cc2)C1	ZINC000013726212	562984883	/nfs/dbraw/zinc/98/48/83/562984883.db2.gz	UYTJVLIRSXKFPI-CLJLJLNGSA-N	2	1	470.702	3.847	10	0		JHAEMP
CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc(C[N@@H+]3CCC[C@H](C(=O)N(CC)CC)C3)cc2)C1	ZINC000003802846	194361652	/nfs/dbraw/zinc/36/16/52/194361652.db2.gz	UYTJVLIRSXKFPI-WMPKNSHKSA-N	2	1	470.702	3.847	10	0		JHAEMP
CCN(CC)C(=O)[C@@H]1CCC[N@@H+](Cc2ccc(C[NH+]3CCC[C@H](C(=O)N(CC)CC)C3)cc2)C1	ZINC000003802846	194361655	/nfs/dbraw/zinc/36/16/55/194361655.db2.gz	UYTJVLIRSXKFPI-WMPKNSHKSA-N	2	1	470.702	3.847	10	0		JHAEMP
CCN(CC)C(=O)[C@@H]1CCC[N@H+](Cc2ccc(C[NH+]3CCC[C@H](C(=O)N(CC)CC)C3)cc2)C1	ZINC000003802846	194361658	/nfs/dbraw/zinc/36/16/58/194361658.db2.gz	UYTJVLIRSXKFPI-WMPKNSHKSA-N	2	1	470.702	3.847	10	0		JHAEMP
Cc1cnc(SCCN2CCOCC2)nc1[C@H]1CCC[N@@H+](Cc2cc3c(cc2Cl)OCO3)C1	ZINC000020777728	195224060	/nfs/dbraw/zinc/22/40/60/195224060.db2.gz	BAPDSWROLMOJFY-SFHVURJKSA-N	2	1	491.057	3.971	10	0		JHAEMP
[NH2+]=CNc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]2CC1CC1)[C@H]3O5	ZINC000098052512	569750130	/nfs/dbraw/zinc/75/01/30/569750130.db2.gz	UTXXVTOPOJEIOK-NVSKSXHLSA-N	2	1	456.546	3.592	10	0	in-vitro	JHAEMP
Cc1cnc(SCCN2CCOCC2)nc1[C@@H]1CCC[N@@H+](Cc2cc3c(cc2Cl)OCO3)C1	ZINC000020777721	195224206	/nfs/dbraw/zinc/22/42/06/195224206.db2.gz	BAPDSWROLMOJFY-GOSISDBHSA-N	2	1	491.057	3.971	10	0		JHAEMP
COc1cc2[nH+]c(N3CCOCC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC	ZINC000036382103	563127957	/nfs/dbraw/zinc/12/79/57/563127957.db2.gz	VNFLAUPKYSXJGU-UHFFFAOYSA-N	2	1	463.582	3.560	10	0		JHAEMP
CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1Cc2ccc(O)cc2C[NH2+]1	ZINC000013523909	562971238	/nfs/dbraw/zinc/97/12/38/562971238.db2.gz	ZLVXBBHTMQJRSX-NHJHCIEMSA-N	2	1	465.638	3.553	10	0		JHAEMP
CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1Cc2ccc(O)cc2C[NH2+]1	ZINC000013523909	562971240	/nfs/dbraw/zinc/97/12/40/562971240.db2.gz	ZLVXBBHTMQJRSX-NHJHCIEMSA-N	2	1	465.638	3.553	10	0		JHAEMP
OCC[NH2+]CCC[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1	ZINC000013733313	555604805	/nfs/dbraw/zinc/60/48/05/555604805.db2.gz	LYZHRIBDSQZOPX-UHFFFAOYSA-N	2	1	472.221	3.852	10	0		JHAEMP
CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc(C[N@@H+]3CCC[C@H](C(=O)N(CC)CC)C3)cc2)C1	ZINC000013726245	562984904	/nfs/dbraw/zinc/98/49/04/562984904.db2.gz	UYTJVLIRSXKFPI-UIOOFZCWSA-N	2	1	470.702	3.847	10	0		JHAEMP
COc1cc(C[NH2+]CCC[NH2+]CCO)cc(Br)c1OCc1ccc(Cl)cc1	ZINC000013732794	555604352	/nfs/dbraw/zinc/60/43/52/555604352.db2.gz	MTLRWKTYVHYDIT-UHFFFAOYSA-N	2	1	457.796	3.752	10	0		JHAEMP
O=C(NCCC[N@H+]1CCc2ccccc2C1)c1cnn(-c2ccc(F)cc2)c1C1CC[NH2+]CC1	ZINC000009227417	194614485	/nfs/dbraw/zinc/61/44/85/194614485.db2.gz	QHPPLEQQJALOEQ-UHFFFAOYSA-N	2	1	461.585	3.657	10	0		JHAEMP
COc1cc(C[NH2+]CCC[NH2+]CCO)cc(Br)c1OCc1ccccc1Cl	ZINC000013732797	555604477	/nfs/dbraw/zinc/60/44/77/555604477.db2.gz	OANNYIKLDREIJH-UHFFFAOYSA-N	2	1	457.796	3.752	10	0		JHAEMP
CCOc1cc(C[NH2+]CCC[NH2+]CCO)cc(Br)c1OCc1ccc(F)cc1	ZINC000013732914	555604870	/nfs/dbraw/zinc/60/48/70/555604870.db2.gz	FRPHAPWWBMSPHD-UHFFFAOYSA-N	2	1	455.368	3.628	10	0		JHAEMP
CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCCNCC[NH2+]CCNCC[NH3+]	ZINC000033611254	519916708	/nfs/dbraw/zinc/91/67/08/519916708.db2.gz	IGTHUKCHFWQYHW-AVQMFFATSA-N	2	1	451.744	3.644	10	0		JHAEMP