smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1cc(Cl)c([O-])c(Cl)c1	ZINC000409047903	560669756	/nfs/dbraw/zinc/66/97/56/560669756.db2.gz	PYKDEDIECDQTER-VZUCSPMQSA-N	-1	2	422.180	3.274	40	10		HGCBLM
Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc4c(ccn4[C@H](C)C(=O)[O-])c3)C2=O)c1	ZINC000409191374	560689399	/nfs/dbraw/zinc/68/93/99/560689399.db2.gz	WTHSQMXNZLVXLL-CRRKTRLDSA-N	-1	2	417.421	3.262	40	10		HGCBLM
Cc1c(C(=O)[O-])cccc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)o1	ZINC000409229515	560698538	/nfs/dbraw/zinc/69/85/38/560698538.db2.gz	QGFKYUOOCDPRBN-LICLKQGHSA-N	-1	2	417.377	3.015	40	10		HGCBLM
COc1ccc(/C=C2/C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1C(=O)[O-]	ZINC000409056899	560670379	/nfs/dbraw/zinc/67/03/79/560670379.db2.gz	NIVFMEWEEPGVAC-ZSOIEALJSA-N	-1	2	414.801	3.022	40	10		HGCBLM
COc1ccc(C[N@H+]2CCC[C@H]2c2nc(-c3ccc(-n4cc[nH+]c4)nc3)no2)c(O)c1	ZINC000035425803	291239800	/nfs/dbraw/zinc/23/98/00/291239800.db2.gz	CUMVEEYFBBLEBG-SFHVURJKSA-N	-1	2	418.457	3.369	40	10	biogenic,in-vitro	HGCBLM
O=C([O-])c1ccc(NC=C2C(=O)NC(=O)N(c3cccc4ccccc43)C2=O)cc1	ZINC000408535674	557333507	/nfs/dbraw/zinc/33/35/07/557333507.db2.gz	ZNZJQDBOKIRTNL-SFQUDFHCSA-N	-1	2	401.378	3.117	40	10		HGCBLM
Cc1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1NN=C1C=C([N+](=O)[O-])C=CC1=O	ZINC000104221616	559159223	/nfs/dbraw/zinc/15/92/23/559159223.db2.gz	GMFGVGSPYZRDNG-ZCXUNETKSA-N	-1	2	419.375	3.162	40	10		HGCBLM
O=C([O-])Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21	ZINC000009259878	132337809	/nfs/dbraw/zinc/33/78/09/132337809.db2.gz	VSUDELOVVTULKQ-SXGWCWSVSA-N	-1	2	423.812	3.046	40	10		HGCBLM
CCOc1ccc(C(=O)[O-])cc1/C=C1\C(=O)NC(=O)N(c2ccc(CC)cc2)C1=O	ZINC000408821123	560645492	/nfs/dbraw/zinc/64/54/92/560645492.db2.gz	CSSHVSDPJQBMFE-SFQUDFHCSA-N	-1	2	408.410	3.012	40	10		HGCBLM
CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1C(=O)[O-]	ZINC000006595877	132312049	/nfs/dbraw/zinc/31/20/49/132312049.db2.gz	ZLSTVZWEGXCAPJ-XNTDXEJSSA-N	-1	2	414.801	3.103	40	10		HGCBLM
Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)o1	ZINC000409388983	560720302	/nfs/dbraw/zinc/72/03/02/560720302.db2.gz	ABHWZMSBEUKWGX-GZTJUZNOSA-N	-1	2	417.377	3.015	40	10		HGCBLM
C[C@H](C(=O)[O-])n1ccc2cc(/C=C3\C(=O)NC(=O)N(c4cccc(F)c4)C3=O)ccc21	ZINC000409192171	560689510	/nfs/dbraw/zinc/68/95/10/560689510.db2.gz	BBGOXBUEPLFOTK-YXHQGMJNSA-N	-1	2	421.384	3.092	40	10		HGCBLM
Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc4c(ccn4[C@@H](C)C(=O)[O-])c3)C2=O)cc1	ZINC000409192889	560689690	/nfs/dbraw/zinc/68/96/90/560689690.db2.gz	FQAGCNKZHAVPNG-QCUKBLKESA-N	-1	2	417.421	3.262	40	10		HGCBLM
Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)o1	ZINC000409228129	560698322	/nfs/dbraw/zinc/69/83/22/560698322.db2.gz	UKZNWXXERRDIFI-LICLKQGHSA-N	-1	2	417.377	3.015	40	10		HGCBLM
CCOc1ccc(C(=O)[O-])cc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000408836663	560645853	/nfs/dbraw/zinc/64/58/53/560645853.db2.gz	UCYKLDDGBDTRFW-XNTDXEJSSA-N	-1	2	414.801	3.103	40	10		HGCBLM
COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c([O-])c(Cl)c3)C2=O)cc1	ZINC000409044263	560669351	/nfs/dbraw/zinc/66/93/51/560669351.db2.gz	VAZLBOCGSXFZTQ-WUXMJOGZSA-N	-1	2	407.209	3.374	40	10		HGCBLM
Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc3c(ccn3[C@@H](C)C(=O)[O-])c2)C1=O	ZINC000409191345	560689371	/nfs/dbraw/zinc/68/93/71/560689371.db2.gz	WGMIYCKMDWVHPJ-IQGJIOQQSA-N	-1	2	417.421	3.262	40	10		HGCBLM
Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc4c(ccn4[C@H](C)C(=O)[O-])c3)C2=O)cc1	ZINC000409192888	560689693	/nfs/dbraw/zinc/68/96/93/560689693.db2.gz	FQAGCNKZHAVPNG-CRRKTRLDSA-N	-1	2	417.421	3.262	40	10		HGCBLM
CCOc1ccc(C(=O)[O-])cc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O	ZINC000408829949	560645701	/nfs/dbraw/zinc/64/57/01/560645701.db2.gz	XTWAJMAALGEKTL-OQLLNIDSSA-N	-1	2	414.801	3.103	40	10		HGCBLM
Cc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3cccc(C(=O)[O-])c3)C2=O)c1	ZINC000409105030	560678354	/nfs/dbraw/zinc/67/83/54/560678354.db2.gz	HWIBIOVCQAGRHQ-CPNJWEJPSA-N	-1	2	415.405	3.150	40	10		HGCBLM
C[C@H](Oc1c(Cl)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1Cl)C(=O)[O-]	ZINC000108234845	569361201	/nfs/dbraw/zinc/36/12/01/569361201.db2.gz	GDHAUBSEAWKPAY-BNDQCTAISA-N	-1	2	421.236	3.307	40	10		HGCBLM
C[C@@H](C(=O)[O-])n1ccc2cc(/C=C3\C(=O)NC(=O)N(c4ccccc4F)C3=O)ccc21	ZINC000409194135	560689985	/nfs/dbraw/zinc/68/99/85/560689985.db2.gz	OFMHWWFHMIXTFL-YGRGUWMTSA-N	-1	2	421.384	3.092	40	10		HGCBLM
O=C([O-])COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1	ZINC000033546732	568697274	/nfs/dbraw/zinc/69/72/74/568697274.db2.gz	DYDHOFPNGFGPBD-OQLLNIDSSA-N	-1	2	400.774	3.310	40	10		HGCBLM
Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3cccc(C(=O)[O-])c3)C2=O)cc1	ZINC000409096394	560675822	/nfs/dbraw/zinc/67/58/22/560675822.db2.gz	KGGMPCSAXZQIDP-CPNJWEJPSA-N	-1	2	415.405	3.150	40	10		HGCBLM
Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc4c(ccn4[C@@H](C)C(=O)[O-])c3)C2=O)c1	ZINC000409191376	560689369	/nfs/dbraw/zinc/68/93/69/560689369.db2.gz	WTHSQMXNZLVXLL-QCUKBLKESA-N	-1	2	417.421	3.262	40	10		HGCBLM
O=C1NC(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc([O-])c([N+](=O)[O-])c1	ZINC000408904912	560651783	/nfs/dbraw/zinc/65/17/83/560651783.db2.gz	QHNHQASCTIVCRZ-BJMVGYQFSA-N	-1	2	422.180	3.274	40	10		HGCBLM
CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1Cl	ZINC000408942312	560656666	/nfs/dbraw/zinc/65/66/66/560656666.db2.gz	QIKJZOJNWLNYME-NTEUORMPSA-N	-1	2	414.801	3.103	40	10		HGCBLM
C[C@@H](C(=O)[O-])n1ccc2cc(/C=C3\C(=O)NC(=O)N(c4cccc(F)c4)C3=O)ccc21	ZINC000409192168	560689503	/nfs/dbraw/zinc/68/95/03/560689503.db2.gz	BBGOXBUEPLFOTK-VAKHEIKFSA-N	-1	2	421.384	3.092	40	10		HGCBLM
Cc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(C(=O)[O-])cc3)C2=O)c1	ZINC000009265222	132337980	/nfs/dbraw/zinc/33/79/80/132337980.db2.gz	ADMYQOWLGFWXAK-UYRXBGFRSA-N	-1	2	415.405	3.150	40	10		HGCBLM
Cc1c(C(=O)[O-])cccc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)o1	ZINC000409392370	560719056	/nfs/dbraw/zinc/71/90/56/560719056.db2.gz	LSPPROYQISBYNS-GZTJUZNOSA-N	-1	2	417.377	3.015	40	10		HGCBLM
Cc1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1NN=C1C=C([N+](=O)[O-])C=CC1=O	ZINC000025693468	558647980	/nfs/dbraw/zinc/64/79/80/558647980.db2.gz	GMFGVGSPYZRDNG-ISLYRVAYSA-N	-1	2	419.375	3.162	40	10		HGCBLM
CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])c(OC)c3)C2=O)cc1	ZINC000033321537	568696484	/nfs/dbraw/zinc/69/64/84/568696484.db2.gz	WCXFWMCSNSQMFZ-YBEGLDIGSA-N	-1	2	424.409	3.228	40	10		HGCBLM
CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1C(=O)[O-]	ZINC000006892550	132319723	/nfs/dbraw/zinc/31/97/23/132319723.db2.gz	BHMIPBVIXWOHHF-OQLLNIDSSA-N	-1	2	414.801	3.103	40	10		HGCBLM
CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1C(=O)[O-]	ZINC000010038295	132344880	/nfs/dbraw/zinc/34/48/80/132344880.db2.gz	NMDGZDKBQCFBGX-JLHYYAGUSA-N	-1	2	414.801	3.103	40	10		HGCBLM
COc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000408940712	560656256	/nfs/dbraw/zinc/65/62/56/560656256.db2.gz	OPWPROLKZSMMCN-LDADJPATSA-N	-1	2	416.389	3.213	40	10		HGCBLM
CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000408946564	560656830	/nfs/dbraw/zinc/65/68/30/560656830.db2.gz	YXDGSNZVAJPJHH-XNTDXEJSSA-N	-1	2	414.801	3.103	40	10		HGCBLM
Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000408960444	560657934	/nfs/dbraw/zinc/65/79/34/560657934.db2.gz	FTSWFTIBIAZANW-CPNJWEJPSA-N	-1	2	415.405	3.150	40	10		HGCBLM
O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1cc(Cl)c([O-])c(Cl)c1	ZINC000409038642	560668651	/nfs/dbraw/zinc/66/86/51/560668651.db2.gz	AJXXJHFJGJJYBQ-NYYWCZLTSA-N	-1	2	422.180	3.274	40	10		HGCBLM
COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1C(=O)[O-]	ZINC000409054408	560671234	/nfs/dbraw/zinc/67/12/34/560671234.db2.gz	FVIGVBMRPLRYEZ-ZSOIEALJSA-N	-1	2	414.801	3.022	40	10		HGCBLM
CCOc1ccc(C(=O)[O-])cc1/C=C1\C(=O)NC(=O)N(c2cccc(C)c2C)C1=O	ZINC000408830319	560645716	/nfs/dbraw/zinc/64/57/16/560645716.db2.gz	NZHUZLMJXGMYQS-LFIBNONCSA-N	-1	2	408.410	3.067	40	10		HGCBLM
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(Cl)c([O-])c(Cl)c1	ZINC000408855571	560647765	/nfs/dbraw/zinc/64/77/65/560647765.db2.gz	OEXOVHZJEGIXDN-XCVCLJGOSA-N	-1	2	421.192	3.094	40	10		HGCBLM
O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4cccc(F)c4)C3=O)o2)cc1	ZINC000408914528	560653954	/nfs/dbraw/zinc/65/39/54/560653954.db2.gz	QGRIICACKDPWJN-GZTJUZNOSA-N	-1	2	420.352	3.450	40	10		HGCBLM
Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc3c(ccn3[C@H](C)C(=O)[O-])c2)C1=O	ZINC000409191346	560689397	/nfs/dbraw/zinc/68/93/97/560689397.db2.gz	WGMIYCKMDWVHPJ-RFRKOGIWSA-N	-1	2	417.421	3.262	40	10		HGCBLM
Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)o1	ZINC000409393839	560719489	/nfs/dbraw/zinc/71/94/89/560719489.db2.gz	SQNMVIDFVHMOSC-GZTJUZNOSA-N	-1	2	417.377	3.015	40	10		HGCBLM
Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])C2=O)cc1	ZINC000083318098	558833575	/nfs/dbraw/zinc/83/35/75/558833575.db2.gz	XTBTXEWOOVMMOM-NTUHNPAUSA-N	-1	2	412.314	3.024	40	10		HGCBLM
O=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc([O-])c([N+](=O)[O-])c1	ZINC000408961767	560658351	/nfs/dbraw/zinc/65/83/51/560658351.db2.gz	DVRLWGCXFYFLJN-RMKNXTFCSA-N	-1	2	422.180	3.274	40	10		HGCBLM
O=C([O-])c1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl	ZINC000005756971	132307853	/nfs/dbraw/zinc/30/78/53/132307853.db2.gz	NQJGKEVFUFMWIY-MLPAPPSSSA-N	-1	2	405.193	3.358	40	10		HGCBLM
CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1C(=O)[O-]	ZINC000010038279	132344899	/nfs/dbraw/zinc/34/48/99/132344899.db2.gz	LAJVLDHTTXZCBI-GZTJUZNOSA-N	-1	2	408.410	3.067	40	10		HGCBLM
C[C@H](C(=O)[O-])n1ccc2cc(/C=C3\C(=O)NC(=O)N(c4ccccc4F)C3=O)ccc21	ZINC000409194133	560689888	/nfs/dbraw/zinc/68/98/88/560689888.db2.gz	OFMHWWFHMIXTFL-PKVLTRFUSA-N	-1	2	421.384	3.092	40	10		HGCBLM
C[C@@H](Oc1c(Cl)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1Cl)C(=O)[O-]	ZINC000108234852	569361290	/nfs/dbraw/zinc/36/12/90/569361290.db2.gz	GDHAUBSEAWKPAY-QVASGMJFSA-N	-1	2	421.236	3.307	40	10		HGCBLM
CCOc1ccc(C(=O)[O-])cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2C)C1=O	ZINC000408823146	560645228	/nfs/dbraw/zinc/64/52/28/560645228.db2.gz	CXYOUDWMIAXOEZ-LFIBNONCSA-N	-1	2	408.410	3.067	40	10		HGCBLM
Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cccn2-c2cccc(C(=O)[O-])c2)C1=O	ZINC000014133206	560838731	/nfs/dbraw/zinc/83/87/31/560838731.db2.gz	XJHUNSIOOLSQDU-QGOAFFKASA-N	-1	2	415.405	3.150	40	10		HGCBLM
Cc1cccc(NS(=O)(=O)c2ccc(NN=C3C=CC(=O)C(C(=O)[O-])=C3)cc2)n1	ZINC000077303383	571308872	/nfs/dbraw/zinc/30/88/72/571308872.db2.gz	BOUXQAITXDAJSF-QURGRASLSA-N	-1	2	412.427	4.010	40	10	in-vitro	HGCBLM
CCOc1ccc(C(=O)[O-])cc1/C=C1\C(=O)NC(=O)N(c2cc(C)ccc2C)C1=O	ZINC000408831975	560645708	/nfs/dbraw/zinc/64/57/08/560645708.db2.gz	QKCIATACGSXFPO-LFIBNONCSA-N	-1	2	408.410	3.067	40	10		HGCBLM
Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)o1	ZINC000409238096	560699359	/nfs/dbraw/zinc/69/93/59/560699359.db2.gz	BZHPEHFPLDAFAW-LICLKQGHSA-N	-1	2	417.377	3.015	40	10		HGCBLM
Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])C2=O)cc1C	ZINC000408857642	560647441	/nfs/dbraw/zinc/64/74/41/560647441.db2.gz	VMPQAISLEGDOFN-VGOFMYFVSA-N	-1	2	415.789	3.237	40	10		HGCBLM