smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c(=O)c(-c2c(Cl)ccc([O-])c2Cl)cc2cnc(Nc3ccccc3)nc21	ZINC000028331591	581095718	/nfs/dbraw/zinc/09/57/18/581095718.db2.gz	XBWWAXISBXJSMQ-UHFFFAOYSA-N	-1	0	413.264	4.752	1	0		HJAFRM
O=C([O-])Cn1ccc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc21	ZINC000028822719	581101695	/nfs/dbraw/zinc/10/16/95/581101695.db2.gz	GPOKBAQNQTXHEM-UHFFFAOYSA-N	-1	0	416.355	4.979	1	0		HJAFRM
CC[C@@H](C(=O)[O-])[C@H]1CCc2cc(OCCc3nc(-c4cc(C)on4)oc3C)ccc21	ZINC000028563995	581097567	/nfs/dbraw/zinc/09/75/67/581097567.db2.gz	DZEBXLFVYQEPOX-IEBWSBKVSA-N	-1	0	410.470	4.709	1	0		HJAFRM
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)[O-])n2cccc2)cc1	ZINC000049850844	581094438	/nfs/dbraw/zinc/09/44/38/581094438.db2.gz	OCWDFPOKWYMLGH-QHCPKHFHSA-N	-1	0	416.477	4.941	1	0		HJAFRM
CC(C)C(=O)c1c2oc(C(C)(C)O)cc2c2oc(=O)cc(-c3ccccc3)c2c1[O-]	ZINC000014616141	560223199	/nfs/dbraw/zinc/22/31/99/560223199.db2.gz	VUTHGCZKFOZRRG-UHFFFAOYSA-N	-1	0	406.434	4.978	1	0	in-vitro	HJAFRM
C[C@@H](NC(=O)Cc1ccc(C(=O)[O-])cc1)c1cc(Cl)ccc1N1CCCC[C@H]1C	ZINC000027559566	132491556	/nfs/dbraw/zinc/49/15/56/132491556.db2.gz	XVUOZRSARADKPL-HZPDHXFCSA-N	-1	0	414.933	4.837	1	0		HJAFRM
CN1c2ccccc2[C@@H]2[C@@H]([N-]C(=O)C(F)(F)F)CCCN2c2cc(Cl)ccc21	ZINC000003818371	132268874	/nfs/dbraw/zinc/26/88/74/132268874.db2.gz	AIDBIEZDKMFXOW-KBXCAEBGSA-N	-1	0	409.839	4.810	1	0		HJAFRM
CSc1nc(NCCc2ccccc2)c(C(=O)[O-])c(SCc2ccccc2)n1	ZINC000053313118	581099701	/nfs/dbraw/zinc/09/97/01/581099701.db2.gz	OVKYMGOJMAJVRA-UHFFFAOYSA-N	-1	0	411.552	4.844	1	0		HJAFRM
O=C([O-])c1c2cc(F)ccc2nc2c1CS(=O)(=O)c1cc(-c3ccccc3)ccc1-2	ZINC000026841403	581101691	/nfs/dbraw/zinc/10/16/91/581101691.db2.gz	CTVOUZCAVOYMDW-UHFFFAOYSA-N	-1	0	419.433	4.693	1	0		HJAFRM
CO[C@@H](Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)[O-]	ZINC000028361793	581099711	/nfs/dbraw/zinc/09/97/11/581099711.db2.gz	CFJFKSKRLAYDHM-DEOSSOPVSA-N	-1	0	406.478	4.844	1	0		HJAFRM
C=CC1=C(C)[C@@H]2C[C@@H](O)[C@H]3[C@](C)(CC[C@@H](OC(=O)CC(C)C)[C@@]3(C)C(=O)[O-])[C@H]2CC1	ZINC000095909944	291272484	/nfs/dbraw/zinc/27/24/84/291272484.db2.gz	WPAPOTTYBLXJHT-ZJXCWAOQSA-N	-1	0	418.574	4.745	1	0	biogenic,in-vitro	HJAFRM
CC(C)Oc1cc([O-])cc2oc(-c3ccc(O)c(Cc4ccccc4)c3)c(O)c(=O)c12	ZINC000085569475	291273794	/nfs/dbraw/zinc/27/37/94/291273794.db2.gz	ZPPARCIQTQYNBW-UHFFFAOYSA-N	-1	0	418.445	4.955	1	0	biogenic,in-vitro	HJAFRM
C[C@@H](NC(=O)Cc1ccc(C(=O)[O-])cc1)c1cc(Cl)ccc1N1CCC[C@H](C)C1	ZINC000027564690	132491639	/nfs/dbraw/zinc/49/16/39/132491639.db2.gz	GNZNTVYPOYQFEC-JKSUJKDBSA-N	-1	0	414.933	4.694	1	0		HJAFRM
CC[C@H](Cc1ccc(OC)c(CC(=O)Nc2ccc(C(F)(F)F)cc2)c1)C(=O)[O-]	ZINC000012358314	581097588	/nfs/dbraw/zinc/09/75/88/581097588.db2.gz	NJBZIYUACQJAEQ-CQSZACIVSA-N	-1	0	409.404	4.549	1	0		HJAFRM
CC[C@@H](C(=O)[O-])[C@@H]1CCc2cc(OCCc3nc(-c4cc(C)on4)oc3C)ccc21	ZINC000028563991	581097511	/nfs/dbraw/zinc/09/75/11/581097511.db2.gz	DZEBXLFVYQEPOX-MJGOQNOKSA-N	-1	0	410.470	4.709	1	0		HJAFRM
CC(C)c1cc(-c2ccc(F)cc2)c(OC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c1	ZINC000002022691	560185825	/nfs/dbraw/zinc/18/58/25/560185825.db2.gz	GWJDCGLHTDEKGT-UXHICEINSA-N	-1	0	418.505	4.705	1	0	in-vitro	HJAFRM
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]12C	ZINC000005438415	560202131	/nfs/dbraw/zinc/20/21/31/560202131.db2.gz	OZZAYJQNMKMUSD-VVUHAGMXSA-N	-1	0	416.558	4.931	3	0	in-vitro	HJAFRM
CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(-c3ccccc3)cc2)c1)C(=O)[O-]	ZINC000012358340	581097593	/nfs/dbraw/zinc/09/75/93/581097593.db2.gz	SMGUXZWVZUOLCO-HXUWFJFHSA-N	-1	0	417.505	4.946	1	0		HJAFRM
CC(C)C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1	ZINC000001915959	581095389	/nfs/dbraw/zinc/09/53/89/581095389.db2.gz	DYRNBJYPPUSCSO-LKWCPCFXSA-N	-1	0	416.464	4.566	1	0		HJAFRM
CC(C)c1cc(Oc2c(Cl)cc(Nc3c([O-])c(=O)c3=O)cc2Cl)ccc1O	ZINC000101180086	581094035	/nfs/dbraw/zinc/09/40/35/581094035.db2.gz	IBUYZQRVGDCNMM-UHFFFAOYSA-N	-1	0	408.237	4.660	1	0		HJAFRM
O=C([O-])Cc1cc(Br)c(OCC2CCCCC2)c(Br)c1	ZINC000013643206	581098138	/nfs/dbraw/zinc/09/81/38/581098138.db2.gz	BNBWGVDBRHRJFJ-UHFFFAOYSA-N	-1	0	406.114	4.798	1	0		HJAFRM
CC(C)n1c2ccccc2c(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]	ZINC000006365238	560205666	/nfs/dbraw/zinc/20/56/66/560205666.db2.gz	MVPCJBDHTUCOBT-RTBURBONSA-N	-1	0	413.489	4.548	1	0	in-vitro	HJAFRM
Cc1sc(-c2ccccc2)nc1COc1ccc(CCC[C@H]2OC(=O)[N-]C2=O)cc1	ZINC000029314660	581094412	/nfs/dbraw/zinc/09/44/12/581094412.db2.gz	BMJSQIFEHACDIX-HXUWFJFHSA-N	-1	0	422.506	4.655	1	0		HJAFRM
CC[C@H](C(=O)[O-])[C@H]1CCc2cc(OCCc3nc(-c4cc(C)on4)oc3C)ccc21	ZINC000028563993	581097531	/nfs/dbraw/zinc/09/75/31/581097531.db2.gz	DZEBXLFVYQEPOX-PKOBYXMFSA-N	-1	0	410.470	4.709	1	0		HJAFRM
CC[C@H](Cc1ccc(OC)c(CNC(=O)c2ccc(-c3ccccc3)cc2)c1)C(=O)[O-]	ZINC000029127284	581097563	/nfs/dbraw/zinc/09/75/63/581097563.db2.gz	RZUOWNCTTSMPJD-LJQANCHMSA-N	-1	0	417.505	4.946	1	0		HJAFRM
CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(-c3ccccc3)cc2)c1)C(=O)[O-]	ZINC000029127283	581097568	/nfs/dbraw/zinc/09/75/68/581097568.db2.gz	RZUOWNCTTSMPJD-IBGZPJMESA-N	-1	0	417.505	4.946	1	0		HJAFRM
CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(-c3ccccc3)cc2)c1)C(=O)[O-]	ZINC000000590164	581097570	/nfs/dbraw/zinc/09/75/70/581097570.db2.gz	SMGUXZWVZUOLCO-FQEVSTJZSA-N	-1	0	417.505	4.946	1	0		HJAFRM
CSCCOc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)[O-])c1	ZINC000001554177	581099614	/nfs/dbraw/zinc/09/96/14/581099614.db2.gz	NUFOUZIOJRXDFK-UHFFFAOYSA-N	-1	0	400.283	4.686	1	0		HJAFRM
CC[C@@H](Cc1ccc(OC)c(CC(=O)Nc2ccc(C(F)(F)F)cc2)c1)C(=O)[O-]	ZINC000000593452	581097524	/nfs/dbraw/zinc/09/75/24/581097524.db2.gz	NJBZIYUACQJAEQ-AWEZNQCLSA-N	-1	0	409.404	4.549	1	0		HJAFRM
COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc(CCC(=O)[O-])c1C	ZINC000013802878	581100294	/nfs/dbraw/zinc/10/02/94/581100294.db2.gz	IZKQKZYHPAYOKJ-UNOMPAQXSA-N	-1	0	402.450	4.509	1	0		HJAFRM
CC(C)(C)c1cc(Oc2c(Cl)cc(Nc3c([O-])c(=O)c3=O)cc2Cl)ccc1O	ZINC000101180090	581094004	/nfs/dbraw/zinc/09/40/04/581094004.db2.gz	KNUFSZUGHNUFJW-UHFFFAOYSA-N	-1	0	422.264	4.834	1	0		HJAFRM
Cc1oc(-c2ccccc2)nc1CCNc1ccc(C[C@@H](C(=O)[O-])n2cccc2)cc1	ZINC000038448923	581094386	/nfs/dbraw/zinc/09/43/86/581094386.db2.gz	HBGMBWWOCFYKFE-QHCPKHFHSA-N	-1	0	415.493	4.975	1	0		HJAFRM
CS(=O)(=O)c1ccc(-c2nc3ccccc3c(C(=O)[O-])c2-c2ccccc2)cc1	ZINC000045356487	581099692	/nfs/dbraw/zinc/09/96/92/581099692.db2.gz	QIPZVWKUJCEWTF-UHFFFAOYSA-N	-1	0	403.459	4.671	1	0		HJAFRM
CC(C)=CCc1c(O)ccc([C@H]2COc3c(CC=C(C)C)c(O)cc(O)c3C2=O)c1O	ZINC000005854553	574412590	/nfs/dbraw/zinc/41/25/90/574412590.db2.gz	FSHPJPOJLGCQOJ-GOSISDBHSA-N	-1	0	424.493	4.885	3	0	endogenous,in-man	HJAFRM
CC(C)C[C@H](NC(=O)c1cc(NCc2ccncc2)ccc1-c1ccccc1)C(=O)[O-]	ZINC000013796752	581097970	/nfs/dbraw/zinc/09/79/70/581097970.db2.gz	FTCZIJXHWDHTQT-QHCPKHFHSA-N	-1	0	417.509	4.590	1	0		HJAFRM
CC(C)=CCc1c(O)ccc([C@@H]2COc3c(CC=C(C)C)c(O)cc(O)c3C2=O)c1O	ZINC000005854545	574412607	/nfs/dbraw/zinc/41/26/07/574412607.db2.gz	FSHPJPOJLGCQOJ-SFHVURJKSA-N	-1	0	424.493	4.885	3	0	endogenous,in-man	HJAFRM
CS(=O)(=O)c1ccc(-c2cc(C(=O)[O-])c3cccc(-c4ccccc4)c3n2)cc1	ZINC000045291309	581099652	/nfs/dbraw/zinc/09/96/52/581099652.db2.gz	MLQPRQDMBSYVDQ-UHFFFAOYSA-N	-1	0	403.459	4.671	1	0		HJAFRM
CC[C@H](C(=O)[O-])[C@@H]1CCc2cc(OCCc3nc(-c4cc(C)on4)oc3C)ccc21	ZINC000028563989	581097505	/nfs/dbraw/zinc/09/75/05/581097505.db2.gz	DZEBXLFVYQEPOX-HKUYNNGSSA-N	-1	0	410.470	4.709	1	0		HJAFRM
Cc1sc(-c2ccccc2)nc1COc1ccc(CCC[C@@H]2OC(=O)[N-]C2=O)cc1	ZINC000029314654	581094401	/nfs/dbraw/zinc/09/44/01/581094401.db2.gz	BMJSQIFEHACDIX-FQEVSTJZSA-N	-1	0	422.506	4.655	1	0		HJAFRM
O=C([O-])C1CCN(c2ncnc3ccc(-c4ccccc4C(F)(F)F)cc32)CC1	ZINC000004267534	132274019	/nfs/dbraw/zinc/27/40/19/132274019.db2.gz	GYJAIXHAWMVGTO-UHFFFAOYSA-N	-1	0	401.388	4.617	1	0		HJAFRM
COc1cccc(-c2ccc3c(n2)CCc2c-3nc3ccc(F)cc3c2C(=O)[O-])c1	ZINC000026847675	581099352	/nfs/dbraw/zinc/09/93/52/581099352.db2.gz	OCFTYEKYKSNEGL-UHFFFAOYSA-N	-1	0	400.409	4.908	1	0		HJAFRM