smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c65)C[C@H]4[N@@H+](C)C3)(C(C)C)C(=O)N12	ZINC000004215648	561694391	/nfs/dbraw/zinc/69/43/91/561694391.db2.gz	SEALOBQTUQIVGU-QNIJNHAOSA-N	1	1	563.699	2.131	10	0	world	KEAEMO
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCC[NH+]3CCC(C)CC3)c21	ZINC000004757989	552476226	/nfs/dbraw/zinc/47/62/26/552476226.db2.gz	MJTBONJIWGRXCG-UHFFFAOYSA-N	1	1	500.459	2.370	10	0		KEAEMO
CC[N@H+]1CCC[C@@H]1CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)c2c1=O	ZINC000009935759	553318638	/nfs/dbraw/zinc/31/86/38/553318638.db2.gz	ONYJPZNUTCRTIS-SOLBZPMBSA-N	1	1	509.698	2.034	10	0		KEAEMO
CC[N@H+]1CCC[C@H]1CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)c2c1=O	ZINC000009935768	553318594	/nfs/dbraw/zinc/31/85/94/553318594.db2.gz	ONYJPZNUTCRTIS-JZXOWHBKSA-N	1	1	509.698	2.034	10	0		KEAEMO
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]cc(c65)C[C@H]4[N@H+](C)C3)(C(C)C)C(=O)N12	ZINC000014952151	553522388	/nfs/dbraw/zinc/52/23/88/553522388.db2.gz	YDOTUXAWKBPQJW-JJANYQHSSA-N	1	1	575.710	2.430	10	0	in-vitro	KEAEMO
COC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@@]23CCC[N@@H+]2CCc2cc4c(cc2[C@@H]13)OCO4	ZINC000015267539	553530272	/nfs/dbraw/zinc/53/02/72/553530272.db2.gz	HAVJATCHLFRDHY-XSRCTALUSA-N	1	1	531.602	2.191	10	0		KEAEMO
Cc1ccc(Cn2c3nnc(CCC(=O)NCCC[NH+]4CCN(C)CC4)n3c3ccccc3c2=O)cc1	ZINC000020378212	553643589	/nfs/dbraw/zinc/64/35/89/553643589.db2.gz	JPWIAUIBQORBSB-UHFFFAOYSA-N	1	1	501.635	2.087	10	0		KEAEMO
CN1CC[NH+](CCCNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2Cl)CC1	ZINC000020378271	553643536	/nfs/dbraw/zinc/64/35/36/553643536.db2.gz	IBTZJLVVOHZPBM-UHFFFAOYSA-N	1	1	522.053	2.432	10	0		KEAEMO
COC(=O)C[C@@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCC[N@@H+]2CCc2cc4c(cc2[C@H]13)OCO4	ZINC000021992892	560091998	/nfs/dbraw/zinc/09/19/98/560091998.db2.gz	HAVJATCHLFRDHY-ZBVBGGFBSA-N	1	1	531.602	2.191	10	0	biogenic,in-vitro	KEAEMO
C[N@H+]1C[C@H](C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21	ZINC000029747089	553846759	/nfs/dbraw/zinc/84/67/59/553846759.db2.gz	LUZRJRNZXALNLM-AVXQAASESA-N	1	1	583.689	2.081	10	0	in-vitro	KEAEMO
COC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@@]23CCC[N@@H+]2CCc2cc4c(cc2[C@H]13)OCO4	ZINC000031394501	553861465	/nfs/dbraw/zinc/86/14/65/553861465.db2.gz	HAVJATCHLFRDHY-NFFAYCCRSA-N	1	1	531.602	2.191	10	0		KEAEMO
CCOC(=O)[C@H]([NH3+])CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1	ZINC000034039625	562038134	/nfs/dbraw/zinc/03/81/34/562038134.db2.gz	GWEJFLVSOGNLSS-AOHZBQACSA-N	1	1	529.659	2.496	10	0		KEAEMO
CC(=O)N1CCN(C(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3cccc(Br)c3)CC2)CC1	ZINC000036250378	554210209	/nfs/dbraw/zinc/21/02/09/554210209.db2.gz	ZDHMVIWNTDRRRV-JOCHJYFZSA-N	1	1	505.457	2.456	10	0		KEAEMO
CC(=O)N1CCN(C(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3cccc(Br)c3)CC2)CC1	ZINC000036250379	554210189	/nfs/dbraw/zinc/21/01/89/554210189.db2.gz	ZDHMVIWNTDRRRV-QFIPXVFZSA-N	1	1	505.457	2.456	10	0		KEAEMO
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c65)C[C@H]4[N@H+](C)C3)(C(C)C)C(=O)N12	ZINC000059213491	554385553	/nfs/dbraw/zinc/38/55/53/554385553.db2.gz	YYWXOXLDOMRDHW-SDMXVIBFSA-N	1	1	575.710	2.430	10	0	in-vitro	KEAEMO
Cc1ccc(Cl)cc1N1CC[NH+](CCNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3C)CC1	ZINC000063494740	554509731	/nfs/dbraw/zinc/50/97/31/554509731.db2.gz	PBDFSLFQLDREFT-UHFFFAOYSA-N	1	1	508.026	2.414	10	0		KEAEMO
CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c65)C[C@H]4[N@H+](C)C3)(C(C)C)C(=O)N12	ZINC000064633860	554513338	/nfs/dbraw/zinc/51/33/38/554513338.db2.gz	YYWXOXLDOMRDHW-XUXDENHJSA-N	1	1	575.710	2.430	10	0	in-vitro	KEAEMO
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCC[NH+]3CCN(C)CC3)c3ccccc32)c(C)c1C	ZINC000071334287	562719606	/nfs/dbraw/zinc/71/96/06/562719606.db2.gz	NKYZPXWNGDIHCJ-QFIPXVFZSA-N	1	1	500.665	2.358	10	0		KEAEMO
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCC[NH+]3CCN(C)CC3)c3ccccc32)c(C)c1C	ZINC000071334290	562719583	/nfs/dbraw/zinc/71/95/83/562719583.db2.gz	NKYZPXWNGDIHCJ-JOCHJYFZSA-N	1	1	500.665	2.358	10	0		KEAEMO
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CC[NH+](C)CC2)ccc1C	ZINC000072138239	562728697	/nfs/dbraw/zinc/72/86/97/562728697.db2.gz	JETFNOOYDYKIBY-UHFFFAOYSA-N	1	1	593.772	2.051	10	0		KEAEMO
CCCOc1ccc(S(=O)(=O)N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1	ZINC000077287103	553658729	/nfs/dbraw/zinc/65/87/29/553658729.db2.gz	PRMZQGGEMZGWDP-IYBDPMFKSA-N	1	1	502.641	2.436	10	0	in-vitro	KEAEMO
COc1ccc([C@@H]2[C@H](C(=O)NCCC[NH+]3CCN(C)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC	ZINC000101235239	554690398	/nfs/dbraw/zinc/69/03/98/554690398.db2.gz	BNNYPBNFGINMKJ-KAYWLYCHSA-N	1	1	540.661	2.385	10	0		KEAEMO
COc1ccc([C@@H]2[C@@H](C(=O)NCCC[NH+]3CCN(C)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC	ZINC000101235244	554690403	/nfs/dbraw/zinc/69/04/03/554690403.db2.gz	BNNYPBNFGINMKJ-RRPNLBNLSA-N	1	1	540.661	2.385	10	0		KEAEMO
COc1ccc([C@H]2[C@H](C(=O)NCCC[NH+]3CCN(C)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC	ZINC000101235246	554690375	/nfs/dbraw/zinc/69/03/75/554690375.db2.gz	BNNYPBNFGINMKJ-SXOMAYOGSA-N	1	1	540.661	2.385	10	0		KEAEMO
COc1ccc([C@H]2[C@@H](C(=O)NCCC[NH+]3CCN(C)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC	ZINC000101235250	554690372	/nfs/dbraw/zinc/69/03/72/554690372.db2.gz	BNNYPBNFGINMKJ-SVBPBHIXSA-N	1	1	540.661	2.385	10	0		KEAEMO
CC[N@H+]1CCC[C@@H]1CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2c1=O	ZINC000105838351	571409014	/nfs/dbraw/zinc/40/90/14/571409014.db2.gz	ONYJPZNUTCRTIS-XYJFISCASA-N	1	1	509.698	2.034	10	0		KEAEMO
CC[N@H+]1CCC[C@@H]1CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2c1=O	ZINC000245261326	572223021	/nfs/dbraw/zinc/22/30/21/572223021.db2.gz	ONYJPZNUTCRTIS-JFIYKMOQSA-N	1	1	509.698	2.034	10	0		KEAEMO
C[N@H+]1C[C@H](C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@H]2c3cccc4[nH]cc(c43)C[C@@H]21	ZINC000248031188	572252548	/nfs/dbraw/zinc/25/25/48/572252548.db2.gz	LUZRJRNZXALNLM-JMWHCZOQSA-N	1	1	583.689	2.081	10	0		KEAEMO
C[N@H+]1C[C@H](C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c43)C[C@@H]21	ZINC000248031195	572252570	/nfs/dbraw/zinc/25/25/70/572252570.db2.gz	LUZRJRNZXALNLM-UHWWQAMQSA-N	1	1	583.689	2.081	10	0	in-vitro	KEAEMO