smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[O-]/N=C/c1cc(Br)ccc1OCc1ccccc1	ZINC000100983511	256567730	/nfs/dbraw/zinc/56/77/30/256567730.db2.gz	AKFXJTCWXMMJJP-CXUHLZMHSA-N	-1	1	306.159	3.836	40	30		DHEBMM
Cc1nn(C)c(C)c1/N=C/c1c([O-])ccc2cc([N+](=O)[O-])ccc21	ZINC000408975854	257224539	/nfs/dbraw/zinc/22/45/39/257224539.db2.gz	OHEJGZAELFQGAA-GIJQJNRQSA-N	-1	1	324.340	3.555	40	30		DHEBMM
Cc1cc(NN=Cc2ccccc2F)nc(-c2ccccc2[O-])n1	ZINC000005002845	563623398	/nfs/dbraw/zinc/62/33/98/563623398.db2.gz	AFBBLCSSZIVHAJ-JAIQZWGSSA-N	-1	1	322.343	3.743	40	30		DHEBMM
CC1=C/C(=N/O)[C@@H](C([O-])(C(F)(F)F)C(F)(F)F)C(C)(C)C1	ZINC000104303014	563563692	/nfs/dbraw/zinc/56/36/92/563563692.db2.gz	VAWMOPSDUFOXJN-CKWKYDEISA-N	-1	1	319.245	3.665	40	30		DHEBMM
[O-]C1=CC(c2ccco2)C=C(O)C1c1cc(O)c2ccccc2n1	ZINC000017071636	182074670	/nfs/dbraw/zinc/07/46/70/182074670.db2.gz	YLQZUSQZXGJVPC-UHFFFAOYSA-N	-1	1	321.332	3.574	40	30		DHEBMM
CCCCCCCCC(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1	ZINC000059662753	184139940	/nfs/dbraw/zinc/13/99/40/184139940.db2.gz	CFGSQLJIYJUUDU-UHFFFAOYSA-N	-1	1	315.417	3.604	40	30		DHEBMM
C=CCn1c(C)c(C=C2SC(=S)[N-]C2=O)c2ccccc21	ZINC000001102921	563841088	/nfs/dbraw/zinc/84/10/88/563841088.db2.gz	AETOBRIYCXEZDG-NTEUORMPSA-N	-1	1	314.435	3.625	40	30		DHEBMM
O=C(C=CNc1ccc(Br)cc1)c1ccc([O-])cc1	ZINC000005338079	181231071	/nfs/dbraw/zinc/23/10/71/181231071.db2.gz	UTXUNAYZKOXCRQ-MDZDMXLPSA-N	-1	1	318.170	3.963	40	30		DHEBMM
O=c1[nH]c2cc(Cl)ccc2nc1C=C([O-])c1ccc(F)cc1	ZINC000016400603	182044281	/nfs/dbraw/zinc/04/42/81/182044281.db2.gz	KIGXQYHGWUZFSD-ZSOIEALJSA-N	-1	1	316.719	3.610	40	30		DHEBMM
O=c1c(CCCS)c(-c2ccccc2)[n-]n1-c1ccccc1	ZINC000008627646	563348363	/nfs/dbraw/zinc/34/83/63/563348363.db2.gz	TWJXMXATTJGQQW-INIZCTEOSA-N	-1	1	310.422	3.764	40	30		DHEBMM
[O-]/N=C\c1ccccc1OCc1ccc(Br)cc1	ZINC000100250044	256561696	/nfs/dbraw/zinc/56/16/96/256561696.db2.gz	OKSXDSIHQDPMLV-SXGWCWSVSA-N	-1	1	306.159	3.836	40	30		DHEBMM
CC1=C/C(=N/O)[C@H](C([O-])(C(F)(F)F)C(F)(F)F)C(C)(C)C1	ZINC000104303008	563563754	/nfs/dbraw/zinc/56/37/54/563563754.db2.gz	VAWMOPSDUFOXJN-HMJKGZOLSA-N	-1	1	319.245	3.665	40	30		DHEBMM
O=C1c2ccccc2C/C1=C\c1ccc([O-])c(Br)c1	ZINC000016407290	182043712	/nfs/dbraw/zinc/04/37/12/182043712.db2.gz	FJVYTTKSYURKDE-KPKJPENVSA-N	-1	1	315.166	3.977	40	30		DHEBMM
CCOC(=O)c1sc(=Nc2ccc(Cl)cc2C)[n-]c1C	ZINC000016957303	521317059	/nfs/dbraw/zinc/31/70/59/521317059.db2.gz	RVOCTVRDKYDJES-KNEMVRMJSA-N	-1	1	310.806	3.775	40	30		DHEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2cc(C)ccc2C)c1	ZINC000223675098	563566992	/nfs/dbraw/zinc/56/69/92/563566992.db2.gz	SGZVBZLOPWGLPS-UHFFFAOYSA-N	-1	1	317.410	3.669	40	30		DHEBMM
[O-]c1ccc(/C=N/c2ccccc2)cc1I	ZINC000408962121	257225327	/nfs/dbraw/zinc/22/53/27/257225327.db2.gz	GUPDUNUWBCWFHR-OQLLNIDSSA-N	-1	1	323.133	3.747	40	30		DHEBMM
CC1=C/C(=N\O)[C@H](C([O-])(C(F)(F)F)C(F)(F)F)C(C)(C)C1	ZINC000016958415	182066404	/nfs/dbraw/zinc/06/64/04/182066404.db2.gz	VAWMOPSDUFOXJN-QVBAUOOPSA-N	-1	1	319.245	3.665	40	30		DHEBMM
CC1=C/C(=N\O)[C@@H](C([O-])(C(F)(F)F)C(F)(F)F)C(C)(C)C1	ZINC000017222908	182080442	/nfs/dbraw/zinc/08/04/42/182080442.db2.gz	VAWMOPSDUFOXJN-PSDBGZISSA-N	-1	1	319.245	3.665	40	30		DHEBMM
CCOC(=O)c1sc(=Nc2ccc(Cl)cc2C)[n-]c1C	ZINC000104284573	563563684	/nfs/dbraw/zinc/56/36/84/563563684.db2.gz	RVOCTVRDKYDJES-OFWFEXPASA-N	-1	1	310.806	3.775	40	30		DHEBMM
CCOc1cc(/C=N\[O-])ccc1OC(=O)c1cccc(Cl)c1	ZINC000216781761	257230865	/nfs/dbraw/zinc/23/08/65/257230865.db2.gz	DHVGLINJHRGDMH-ZDLGFXPLSA-N	-1	1	319.744	3.766	40	30		DHEBMM
S=C(Nc1n[n-]c(=S)[nH]1)Nc1ccc(Cl)c(Cl)c1	ZINC000006925823	563335367	/nfs/dbraw/zinc/33/53/67/563335367.db2.gz	FUOVRCKTDQYIHV-UHFFFAOYSA-N	-1	1	320.230	3.803	40	30		DHEBMM
CCOC(=O)c1sc(=Nc2ccc(Cl)cc2C)[n-]c1C	ZINC000017196513	521143422	/nfs/dbraw/zinc/14/34/22/521143422.db2.gz	RVOCTVRDKYDJES-YVYFARNLSA-N	-1	1	310.806	3.775	40	30		DHEBMM
O=C([O-])CCCCC(=NNc1ccccc1F)c1ccccn1	ZINC000004137234	563326344	/nfs/dbraw/zinc/32/63/44/563326344.db2.gz	YGKOPZGJYWFPRC-LTGZKZEYSA-N	-1	1	315.348	3.682	40	30		DHEBMM
CCCCCCCCCCCC1=C([O-])C(NC)=CC(=O)C1=O	ZINC000106803392	563565875	/nfs/dbraw/zinc/56/58/75/563565875.db2.gz	SWVVHASYMTZFOO-UHFFFAOYSA-N	-1	1	307.434	3.975	40	30	biogenic,in-vitro	DHEBMM
CC(=C(O)c1ccc(F)cc1)C([O-])(C(F)(F)F)C(F)(F)F	ZINC000006425732	181340104	/nfs/dbraw/zinc/34/01/04/181340104.db2.gz	GDHHBYAWFWLHMU-LURJTMIESA-N	-1	1	318.188	3.500	40	30		DHEBMM
COc1cc(Br)c([O-])c(C=NNc2ccccc2)c1	ZINC000408586504	257230034	/nfs/dbraw/zinc/23/00/34/257230034.db2.gz	CHXAFSFILKADPU-CXUHLZMHSA-N	-1	1	321.174	3.609	40	30		DHEBMM
S=C(Nc1n[n-]c(=S)[nH]1)Nc1ccc(Cl)cc1Cl	ZINC000006925745	190626078	/nfs/dbraw/zinc/62/60/78/190626078.db2.gz	DWIIMMGXQYSMSG-UHFFFAOYSA-N	-1	1	320.230	3.803	40	30		DHEBMM
CCOc1ccc(NC(=O)N([O-])C2(C#N)CCCCC2)cc1	ZINC000004809124	181154646	/nfs/dbraw/zinc/15/46/46/181154646.db2.gz	LYQGICYGWKZGIY-UHFFFAOYSA-N	-1	1	303.362	3.535	40	30		DHEBMM
[O-]c1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1Cl	ZINC000409068080	257223641	/nfs/dbraw/zinc/22/36/41/257223641.db2.gz	HGHAVIZFQRQWBM-KPSZGOFPSA-N	-1	1	315.682	3.905	40	30		DHEBMM
Cc1ccc(/N=C\c2c([O-])ccc3cc([N+](=O)[O-])ccc32)nc1	ZINC000000499737	563609644	/nfs/dbraw/zinc/60/96/44/563609644.db2.gz	BWJHGSKBNFAOAI-GRSHGNNSSA-N	-1	1	307.309	3.908	40	30		DHEBMM
[O-]/N=C\c1cc(Br)ccc1OCc1ccc(F)cc1	ZINC000095548723	185379455	/nfs/dbraw/zinc/37/94/55/185379455.db2.gz	QJAJKEMENRVWKH-IUXPMGMMSA-N	-1	1	324.149	3.975	40	30		DHEBMM
CCn1c2ccccc2c2cc(C=Nn3cn[n-]c3=S)ccc21	ZINC000006179963	181317652	/nfs/dbraw/zinc/31/76/52/181317652.db2.gz	KCJIZLQAQCRQJK-VXLYETTFSA-N	-1	1	321.409	3.951	40	30		DHEBMM
CC(N=Nc1ccc(C(=O)[O-])cc1)c1ccccc1OC(F)F	ZINC000006592742	181358413	/nfs/dbraw/zinc/35/84/13/181358413.db2.gz	RZANSHZRRHMYNH-VXLYETTFSA-N	-1	1	320.295	3.822	40	30		DHEBMM
Cc1n[nH]c(C)c1/N=C/c1c([O-])ccc2cc([N+](=O)[O-])ccc21	ZINC000408975217	257224836	/nfs/dbraw/zinc/22/48/36/257224836.db2.gz	KLXWRZNYONRJOQ-CAOOACKPSA-N	-1	1	310.313	3.544	40	30		DHEBMM
COc1cc(/C=N\[O-])ccc1OCc1ccc(F)cc1Cl	ZINC000216808964	257230797	/nfs/dbraw/zinc/23/07/97/257230797.db2.gz	RJSFTCDASMBVOJ-LSCVHKIXSA-N	-1	1	309.724	3.875	40	30		DHEBMM
CC(C)(C)c1cc(Cl)c([O-])c(CN(CCC#N)CCC#N)c1	ZINC000031648740	563612037	/nfs/dbraw/zinc/61/20/37/563612037.db2.gz	STKRPLWGLLLAFM-UHFFFAOYSA-N	-1	1	319.836	3.972	40	30		DHEBMM
CCOC(=O)c1sc(=Nc2ccc(Cl)cc2C)[n-]c1C	ZINC000104284565	563563932	/nfs/dbraw/zinc/56/39/32/563563932.db2.gz	RVOCTVRDKYDJES-SEQUMDBASA-N	-1	1	310.806	3.775	40	30		DHEBMM
COc1ccc(/C=N\[O-])cc1OCc1ccc(F)cc1Cl	ZINC000216802964	257230815	/nfs/dbraw/zinc/23/08/15/257230815.db2.gz	XQBUEWZTEKEPQM-LSCVHKIXSA-N	-1	1	309.724	3.875	40	30		DHEBMM
Cc1cc(Cl)c([O-])c(/C=N/c2ccc(NC(N)=S)cc2)c1	ZINC000000569421	563267331	/nfs/dbraw/zinc/26/73/31/563267331.db2.gz	JNZJFPMRNMOQAM-QGMBQPNBSA-N	-1	1	319.817	3.760	40	30		DHEBMM
CC(N=Nc1ccc(C(=O)[O-])cc1)c1ccccc1OC(F)F	ZINC000035731414	1032863983	/nfs/dbraw/zinc/86/39/83/1032863983.db2.gz	RZANSHZRRHMYNH-GRSHGNNSSA-N	-1	1	320.295	3.822	40	30		DHEBMM
COc1cc2c(cc1/C=N/c1ccc(Cl)cc1[O-])OCO2	ZINC000409099698	257223079	/nfs/dbraw/zinc/22/30/79/257223079.db2.gz	SWTKUWSYDZQHIZ-REZTVBANSA-N	-1	1	305.717	3.534	40	30		DHEBMM
CC[C@H](C)C=C(C)C=CC(=O)Cc1cc([O-])c(C)c(O)c1C=O	ZINC000013485075	523821287	/nfs/dbraw/zinc/82/12/87/523821287.db2.gz	SRUILBLGVMJFPG-YDROHTJRSA-N	-1	1	316.397	3.879	40	30	biogenic,in-vitro	DHEBMM
O=c1[nH]c2cc(Cl)ccc2nc1C=C([O-])c1ccc(F)cc1	ZINC000104238796	563563413	/nfs/dbraw/zinc/56/34/13/563563413.db2.gz	KIGXQYHGWUZFSD-RIYZIHGNSA-N	-1	1	316.719	3.610	40	30		DHEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c1	ZINC000113890527	256584936	/nfs/dbraw/zinc/58/49/36/256584936.db2.gz	CMAABKMCGHIRKU-UHFFFAOYSA-N	-1	1	323.801	3.706	40	30		DHEBMM
C=CCn1c(C)c(C=C2SC(=S)[N-]C2=O)c2ccccc21	ZINC000015229388	181993082	/nfs/dbraw/zinc/99/30/82/181993082.db2.gz	AETOBRIYCXEZDG-ZROIWOOFSA-N	-1	1	314.435	3.625	40	30		DHEBMM
[O-]c1cc(Cl)ccc1/N=C\c1ccc(N2CCOCC2)cc1	ZINC000409104527	257223067	/nfs/dbraw/zinc/22/30/67/257223067.db2.gz	FQMAZZXFPOSXMH-UNOMPAQXSA-N	-1	1	316.788	3.633	40	30		DHEBMM
O=c1c(CCCS)c(-c2ccccc2)[n-]n1-c1ccccc1	ZINC000100537430	563551403	/nfs/dbraw/zinc/55/14/03/563551403.db2.gz	TWJXMXATTJGQQW-MRXNPFEDSA-N	-1	1	310.422	3.764	40	30		DHEBMM
CC(=C(O)c1ccc(F)cc1)C([O-])(C(F)(F)F)C(F)(F)F	ZINC000001623589	180880842	/nfs/dbraw/zinc/88/08/42/180880842.db2.gz	GDHHBYAWFWLHMU-ZCFIWIBFSA-N	-1	1	318.188	3.500	40	30		DHEBMM
O=c1[nH]c2ccccc2c([O-])c1C=Nc1ccc(F)c(Cl)c1	ZINC000016524232	182048103	/nfs/dbraw/zinc/04/81/03/182048103.db2.gz	LONAVIFGXZUNLZ-DHZHZOJOSA-N	-1	1	316.719	3.610	40	30		DHEBMM
CCOc1cc2c(cc1/C=N/c1ccc(Cl)cc1[O-])OCO2	ZINC000409102084	257222992	/nfs/dbraw/zinc/22/29/92/257222992.db2.gz	CKGTUKWURBRSKX-QGMBQPNBSA-N	-1	1	319.744	3.924	40	30		DHEBMM
[O-]c1c(Br)cc(Cc2ccccc2)cc1/C=N/O	ZINC000100293360	563549034	/nfs/dbraw/zinc/54/90/34/563549034.db2.gz	ZQSFTFWVDMQSJL-CXUHLZMHSA-N	-1	1	306.159	3.554	40	30		DHEBMM