smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN(CC)c1ccc(CNC(=O)C2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1	ZINC000223046903	569897672	/nfs/dbraw/zinc/89/76/72/569897672.db2.gz	JCIFBXOTMWLCOC-UHFFFAOYSA-N	1	1	458.444	4.824	40	10		JJCBMO
CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccc([NH+](CC)CC)cc3)c2C)C1=O	ZINC000408917153	570075789	/nfs/dbraw/zinc/07/57/89/570075789.db2.gz	NXHSOGOJKKDQMQ-KGENOOAVSA-N	1	1	455.580	4.540	40	10		JJCBMO
CC[NH+](CC)c1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCOC)c2C)cc1	ZINC000223012544	569896807	/nfs/dbraw/zinc/89/68/07/569896807.db2.gz	UDWVEFIFOVGCGY-UIOOFZCWSA-N	1	1	477.678	4.954	40	10		JJCBMO
CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3\SC(=O)N(CC(=O)N4CCCCC4)C3=O)c2C)cc1	ZINC000107874324	569857714	/nfs/dbraw/zinc/85/77/14/569857714.db2.gz	XNAPZKHBPNQQKM-ULJHMMPZSA-N	1	1	494.661	4.989	40	10		JJCBMO
CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/SC(=O)N([C@H](C)C(=O)OC)C3=O)c2C)cc1	ZINC000409100999	570128467	/nfs/dbraw/zinc/12/84/67/570128467.db2.gz	WJYJADCEUCBKNH-AQRZYSDFSA-N	1	1	455.580	4.538	40	10		JJCBMO
O=C([C@H]1CCC[N@H+](Cc2cc(Br)ccc2O)C1)N1CCC(Cc2ccccc2)CC1	ZINC000001458385	194123932	/nfs/dbraw/zinc/12/39/32/194123932.db2.gz	ZRGNWLOYBVFDOS-NRFANRHFSA-N	1	1	471.439	4.848	40	10		JJCBMO
CCN(Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O)C(=O)N1CC[NH+](C)CC1	ZINC000001583638	553979521	/nfs/dbraw/zinc/97/95/21/553979521.db2.gz	BIKCXBLIECXBNY-UHFFFAOYSA-N	1	1	453.974	4.527	40	10		JJCBMO
COc1ccc(N2CC[NH+]([C@@H](c3ccc(C)cc3)[C@@H](O)C(=O)c3c[nH]c4ccccc34)CC2)cc1	ZINC000015018028	555859036	/nfs/dbraw/zinc/85/90/36/555859036.db2.gz	QAOANJVZEKVGFE-LMSSTIIKSA-N	1	1	469.585	4.592	40	10		JJCBMO
CSc1ccc(C(=O)c2coc3ccc(O)c(C[N@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)c23)cc1	ZINC000218059454	569882626	/nfs/dbraw/zinc/88/26/26/569882626.db2.gz	BVSYARSDXOZTMN-PKOBYXMFSA-N	1	1	486.593	4.872	40	10		JJCBMO
CSc1ccc(C(=O)c2coc3ccc(O)c(C[N@@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)c23)cc1	ZINC000218059454	569882627	/nfs/dbraw/zinc/88/26/27/569882627.db2.gz	BVSYARSDXOZTMN-PKOBYXMFSA-N	1	1	486.593	4.872	40	10		JJCBMO
CC[NH+](CC)c1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCCO)c2C)cc1	ZINC000223619666	569918150	/nfs/dbraw/zinc/91/81/50/569918150.db2.gz	UMBGDCJGPCAWSC-UIOOFZCWSA-N	1	1	477.678	4.690	40	10		JJCBMO
CC[NH+](CC)c1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCOC)c2C)cc1	ZINC000223012359	569896779	/nfs/dbraw/zinc/89/67/79/569896779.db2.gz	UDWVEFIFOVGCGY-CLJLJLNGSA-N	1	1	477.678	4.954	40	10		JJCBMO
CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/SC(=O)N([C@@H](C)C(=O)OC)C3=O)c2C)cc1	ZINC000409101001	570128447	/nfs/dbraw/zinc/12/84/47/570128447.db2.gz	WJYJADCEUCBKNH-JPOGYNCRSA-N	1	1	455.580	4.538	40	10		JJCBMO
COc1ccc(N2CC[NH+]([C@H](c3ccc(C)cc3)[C@H](O)C(=O)c3c[nH]c4ccccc34)CC2)cc1	ZINC000101014137	569779268	/nfs/dbraw/zinc/77/92/68/569779268.db2.gz	QAOANJVZEKVGFE-PXJZQJOASA-N	1	1	469.585	4.592	40	10		JJCBMO
CC[NH+](CC)c1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCCO)c2C)cc1	ZINC000223619566	569918096	/nfs/dbraw/zinc/91/80/96/569918096.db2.gz	UMBGDCJGPCAWSC-FTJBHMTQSA-N	1	1	477.678	4.690	40	10		JJCBMO
Cc1ccc(O)c(C[N@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c1	ZINC000257230430	570117095	/nfs/dbraw/zinc/11/70/95/570117095.db2.gz	GCHCLRWEYSZBBQ-HHHXNRCGSA-N	1	1	487.040	4.573	40	10		JJCBMO
Cc1ccc(O)c(C[N@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c1	ZINC000257230431	570117118	/nfs/dbraw/zinc/11/71/18/570117118.db2.gz	GCHCLRWEYSZBBQ-MHZLTWQESA-N	1	1	487.040	4.573	40	10		JJCBMO
CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)c2C)cc1	ZINC000409095185	570126436	/nfs/dbraw/zinc/12/64/36/570126436.db2.gz	HKPDAGMLIRJRBV-HYARGMPZSA-N	1	1	469.607	4.928	40	10		JJCBMO
Cc1cc(C=C2C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)c(C)n1-c1cc[nH+]cc1	ZINC000032109647	556419861	/nfs/dbraw/zinc/41/98/61/556419861.db2.gz	QWUMRIZJTHRDMX-ODLFYWEKSA-N	1	1	481.375	4.923	40	10		JJCBMO
COc1ccc(N2CCN(C(=O)[C@H]3CCC[N@@H+](Cc4c(Cl)cccc4Cl)C3)CC2)cc1	ZINC000038851139	569808876	/nfs/dbraw/zinc/80/88/76/569808876.db2.gz	CQHAWPFLQJJECR-SFHVURJKSA-N	1	1	462.421	4.563	40	10		JJCBMO
CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc([NH+](CC)CC)cc3)c2C)C1=O	ZINC000409011337	570099646	/nfs/dbraw/zinc/09/96/46/570099646.db2.gz	GDGQSOKESWBPCX-GNFOSXPUSA-N	1	1	469.607	4.928	40	10		JJCBMO
COc1ccc(N2CCN(C(=O)[C@H]3CCC[N@@H+](Cc4ccc(Cl)cc4Cl)C3)CC2)cc1	ZINC000038851131	569808892	/nfs/dbraw/zinc/80/88/92/569808892.db2.gz	HUTSMSLLYQXAPQ-IBGZPJMESA-N	1	1	462.421	4.563	40	10		JJCBMO
CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/NC(=O)N(CC(=O)Nc4cccc(C)c4)C3=O)c2C)cc1	ZINC000409101419	570128525	/nfs/dbraw/zinc/12/85/25/570128525.db2.gz	YFQJRLIFOCTQMX-YZSQISJMSA-N	1	1	499.615	4.780	40	10		JJCBMO
O=C([C@@H]1CCC[N@H+](Cc2cc(Br)ccc2O)C1)N1CCC(Cc2ccccc2)CC1	ZINC000001458386	194123828	/nfs/dbraw/zinc/12/38/28/194123828.db2.gz	ZRGNWLOYBVFDOS-OAQYLSRUSA-N	1	1	471.439	4.848	40	10		JJCBMO
COc1ccc(N2CCN(C(=O)[C@@H]3CCC[N@@H+](Cc4ccc(Cl)cc4Cl)C3)CC2)cc1	ZINC000038851128	569808897	/nfs/dbraw/zinc/80/88/97/569808897.db2.gz	HUTSMSLLYQXAPQ-LJQANCHMSA-N	1	1	462.421	4.563	40	10		JJCBMO
COc1ccc(N2CCN(C(=O)[C@@H]3CCC[N@@H+](Cc4c(Cl)cccc4Cl)C3)CC2)cc1	ZINC000038851137	569808879	/nfs/dbraw/zinc/80/88/79/569808879.db2.gz	CQHAWPFLQJJECR-GOSISDBHSA-N	1	1	462.421	4.563	40	10		JJCBMO
CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/NC(=O)N(CC(=O)Nc4ccc(C)cc4)C3=O)c2C)cc1	ZINC000409017178	570101665	/nfs/dbraw/zinc/10/16/65/570101665.db2.gz	XJGJEXKRPGPUCT-YZSQISJMSA-N	1	1	499.615	4.780	40	10		JJCBMO
COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(N(C)C)cc2)N2NC=NC2=[NH+]3)cc1	ZINC000000843626	553794323	/nfs/dbraw/zinc/79/43/23/553794323.db2.gz	DDOIVWUVXKAHKD-UIOOFZCWSA-N	1	1	451.530	4.565	40	10		JJCBMO
COc1ccc(N2CC[NH+]([C@H](c3ccc(C)cc3)[C@@H](O)C(=O)c3c[nH]c4ccccc34)CC2)cc1	ZINC000015018029	555858978	/nfs/dbraw/zinc/85/89/78/555858978.db2.gz	QAOANJVZEKVGFE-XRKRLSELSA-N	1	1	469.585	4.592	40	10		JJCBMO
CCOc1ccc(C(=O)c2coc3ccc(O)c(C[N@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)c23)cc1	ZINC000257198714	570107392	/nfs/dbraw/zinc/10/73/92/570107392.db2.gz	GZFKKTCWSLXKFK-AZUAARDMSA-N	1	1	484.552	4.549	40	10		JJCBMO
CCOc1ccc(C(=O)c2coc3ccc(O)c(C[N@@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)c23)cc1	ZINC000257198714	570107393	/nfs/dbraw/zinc/10/73/93/570107393.db2.gz	GZFKKTCWSLXKFK-AZUAARDMSA-N	1	1	484.552	4.549	40	10		JJCBMO
COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(N(C)C)cc2)N2NC=NC2=[NH+]3)cc1	ZINC000000843627	553794299	/nfs/dbraw/zinc/79/42/99/553794299.db2.gz	DDOIVWUVXKAHKD-FTJBHMTQSA-N	1	1	451.530	4.565	40	10		JJCBMO
CC[NH+](CC)c1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCOC)c2C)cc1	ZINC000223012425	569896777	/nfs/dbraw/zinc/89/67/77/569896777.db2.gz	UDWVEFIFOVGCGY-FTJBHMTQSA-N	1	1	477.678	4.954	40	10		JJCBMO
CC[NH+](CC)c1ccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCCO)c2C)cc1	ZINC000223619617	569918137	/nfs/dbraw/zinc/91/81/37/569918137.db2.gz	UMBGDCJGPCAWSC-IZZNHLLZSA-N	1	1	477.678	4.690	40	10		JJCBMO
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H]([N@@H+](C)Cc1ccccc1O)CC2	ZINC000002018257	194156217	/nfs/dbraw/zinc/15/62/17/194156217.db2.gz	SOFSXTKPGSIDCI-NRFANRHFSA-N	1	1	477.557	4.573	40	10	biogenic	JJCBMO
COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(N(C)C)cc2)N2NC=NC2=[NH+]3)cc1	ZINC000000843629	553794328	/nfs/dbraw/zinc/79/43/28/553794328.db2.gz	DDOIVWUVXKAHKD-CLJLJLNGSA-N	1	1	451.530	4.565	40	10		JJCBMO
CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc(OC)cc2)cc1	ZINC000002423791	554199885	/nfs/dbraw/zinc/19/98/85/554199885.db2.gz	ATAIQLAAFSDANW-MYKRZTLLSA-N	1	1	465.638	4.848	40	10		JJCBMO
O=c1c(-c2ccc(OC(F)(F)F)cc2)ccc2n1C[C@H]1C[C@@H]2C[N@@H+](Cc2ccccc2O)C1	ZINC000005415050	554490705	/nfs/dbraw/zinc/49/07/05/554490705.db2.gz	WXRICKVTFSKTBP-QFBILLFUSA-N	1	1	456.464	4.739	40	10	biogenic,in-vitro	JJCBMO
COc1ccc(N2CC[NH+]([C@@H](c3ccc(C)cc3)[C@H](O)C(=O)c3c[nH]c4ccccc34)CC2)cc1	ZINC000015018030	555858950	/nfs/dbraw/zinc/85/89/50/555858950.db2.gz	QAOANJVZEKVGFE-YTMVLYRLSA-N	1	1	469.585	4.592	40	10		JJCBMO
CC[NH+](CC)c1ccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCOC)c2C)cc1	ZINC000223012487	569896775	/nfs/dbraw/zinc/89/67/75/569896775.db2.gz	UDWVEFIFOVGCGY-IZZNHLLZSA-N	1	1	477.678	4.954	40	10		JJCBMO
CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3\C(=O)N(C)C(=O)N(c4ccccc4)C3=O)c2C)cc1	ZINC000059138855	195392317	/nfs/dbraw/zinc/39/23/17/195392317.db2.gz	KTBQQTVVIZZPAT-XIEYBQDHSA-N	1	1	470.573	4.949	40	10		JJCBMO
CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc(OC)cc2)cc1	ZINC000009089905	554890612	/nfs/dbraw/zinc/89/06/12/554890612.db2.gz	ATAIQLAAFSDANW-PKXQUSJVSA-N	1	1	465.638	4.848	40	10		JJCBMO
CC[NH+](CC)c1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCCO)c2C)cc1	ZINC000223619517	569918075	/nfs/dbraw/zinc/91/80/75/569918075.db2.gz	UMBGDCJGPCAWSC-CLJLJLNGSA-N	1	1	477.678	4.690	40	10		JJCBMO
CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc([NH+](CC)CC)cc3)c2C)C1=O	ZINC000409011340	570099710	/nfs/dbraw/zinc/09/97/10/570099710.db2.gz	GDGQSOKESWBPCX-LUJYGJGBSA-N	1	1	469.607	4.928	40	10		JJCBMO