smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=[NH2+])N1CCC(Oc2ccc3c(c2)OCC(=O)N3Cc2ccc3ccc(C(N)=[NH2+])cc3c2)CC1	ZINC000003964182	562931119	/nfs/dbraw/zinc/93/11/19/562931119.db2.gz	YHLBLXQXZYNNKM-UHFFFAOYSA-N	2	0	471.561	3.890	10	0		JHAERP
C[NH+]1CCN([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)NCCc2c[nH]c3ccccc23)CC1	ZINC000023360643	556048952	/nfs/dbraw/zinc/04/89/52/556048952.db2.gz	IEVCVSMBEMUVNB-LITSAYRRSA-N	2	0	487.692	3.745	10	0		JHAERP
CC(=[NH2+])N1CCC(Oc2ccc(N(Cc3cc4cc(C(N)=[NH2+])ccc4s3)S(C)(=O)=O)cc2)CC1	ZINC000013487638	519352144	/nfs/dbraw/zinc/35/21/44/519352144.db2.gz	FKNVXAMPYUAYBK-UHFFFAOYSA-N	2	0	499.662	3.992	10	0		JHAERP
C=CC[N+]1([C@H]2C[C@@H]3[C@@H]4CC[C@@H]5C[C@@H](O)[C@@H]([NH+]6CCOCC6)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2O)CCCC1	ZINC000097978028	717141918	/nfs/dbraw/zinc/14/19/18/717141918.db2.gz	IHSGDUHUXOPCHC-UVRZQSRXSA-N	2	0	487.749	3.837	10	0		JHAERP
COc1ccc(NC(=O)c2ccc(-c3ccc(C(N)=[NH2+])cc3C)cc2)cc1N1CC[NH+](C)CC1	ZINC000003963295	562931151	/nfs/dbraw/zinc/93/11/51/562931151.db2.gz	LBFHWQWAWLKTEK-UHFFFAOYSA-N	2	0	457.578	3.959	10	0		JHAERP
CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc(C[N@H+]3CCC[C@@H](C(=O)N(CC)CC)C3)cc2)C1	ZINC000013726212	562984882	/nfs/dbraw/zinc/98/48/82/562984882.db2.gz	UYTJVLIRSXKFPI-CLJLJLNGSA-N	2	0	470.702	3.847	10	0		JHAERP
CCN(CC)C(=O)[C@@H]1CCC[NH+](Cc2ccc(C[N@H+]3CCC[C@H](C(=O)N(CC)CC)C3)cc2)C1	ZINC000003802846	194361651	/nfs/dbraw/zinc/36/16/51/194361651.db2.gz	UYTJVLIRSXKFPI-WMPKNSHKSA-N	2	0	470.702	3.847	10	0		JHAERP
[NH2+]=CNc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@H+]2CC1CC1)[C@H]3O5	ZINC000098052512	569750129	/nfs/dbraw/zinc/75/01/29/569750129.db2.gz	UTXXVTOPOJEIOK-NVSKSXHLSA-N	2	0	456.546	3.592	10	0	in-vitro	JHAERP
COc1ccc2cc(C[NH2+]CCC3=CCCCC3)c(N3CCC(=O)N(CC[NH+](C)C)CC3)nc2c1	ZINC000012041452	555894108	/nfs/dbraw/zinc/89/41/08/555894108.db2.gz	WBPRDQDYIFMYNL-UHFFFAOYSA-N	2	0	479.669	3.824	10	0		JHAERP
CCN(CC)C(=O)[C@H]1CCC[NH+](Cc2ccc(C[N@H+]3CCC[C@H](C(=O)N(CC)CC)C3)cc2)C1	ZINC000013726245	562984903	/nfs/dbraw/zinc/98/49/03/562984903.db2.gz	UYTJVLIRSXKFPI-UIOOFZCWSA-N	2	0	470.702	3.847	10	0		JHAERP
O=C(NCCC[N@@H+]1CCc2ccccc2C1)c1cnn(-c2ccc(F)cc2)c1C1CC[NH2+]CC1	ZINC000009227417	194614482	/nfs/dbraw/zinc/61/44/82/194614482.db2.gz	QHPPLEQQJALOEQ-UHFFFAOYSA-N	2	0	461.585	3.657	10	0		JHAERP
CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCC[NH2+]CCNCCNCC[NH3+]	ZINC000033611254	519916702	/nfs/dbraw/zinc/91/67/02/519916702.db2.gz	IGTHUKCHFWQYHW-AVQMFFATSA-N	2	0	451.744	3.644	10	0		JHAERP