smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1(C)CC([O-])=C(c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21	ZINC000005105018	181203605	/nfs/dbraw/zinc/20/36/05/181203605.db2.gz	VJMDDLDKWTWLFW-UHFFFAOYSA-N	-1	3	323.348	4.272	40	30		DIEBHM
CC1(C)CC(=O)C(c2ccc([N+](=O)[O-])cc2)=C([O-])c2ccccc21	ZINC000005105018	181203608	/nfs/dbraw/zinc/20/36/08/181203608.db2.gz	VJMDDLDKWTWLFW-UHFFFAOYSA-N	-1	3	323.348	4.272	40	30		DIEBHM
COc1cc(N2CCCCC2)ccc1/C=N/c1ccc([O-])cc1	ZINC000409233773	257220859	/nfs/dbraw/zinc/22/08/59/257220859.db2.gz	XBBPLYNZQITSMH-XSFVSMFZSA-N	-1	3	310.397	4.142	40	30		DIEBHM
[O-]c1ccc(/C=N/c2nc3c(s2)-c2ccccc2CC3)cc1	ZINC000408722714	257228144	/nfs/dbraw/zinc/22/81/44/257228144.db2.gz	MQONPBZRUMJQSQ-YBFXNURJSA-N	-1	3	306.390	4.365	40	30		DIEBHM
CCOC(=O)c1ccccc1N=Cc1ccc2ccccc2c1[O-]	ZINC000260840616	333624088	/nfs/dbraw/zinc/62/40/88/333624088.db2.gz	MZGQMGTXDKZCTJ-UHFFFAOYSA-N	-1	3	319.360	4.473	40	30		DIEBHM
[O-]c1ccc(Cl)cc1/C=N/c1ccccc1N1CCCC1	ZINC000000569762	563267321	/nfs/dbraw/zinc/26/73/21/563267321.db2.gz	PFBQIRDGBYRKAP-XDHOZWIPSA-N	-1	3	300.789	4.396	40	30		DIEBHM
COc1cc(/C=N/c2ccc3ccccc3c2)cc(OC)c1[O-]	ZINC000100325043	563629755	/nfs/dbraw/zinc/62/97/55/563629755.db2.gz	ADLDNGOHDJHIMT-UDWIEESQSA-N	-1	3	307.349	4.313	40	30		DIEBHM
CC1=C(N=Nc2c([O-])cccc2O)C(=O)[C@H](c2ccccc2)[C@H]1C	ZINC001554504441	1058522773	/nfs/dbraw/zinc/52/27/73/1058522773.db2.gz	RYOGOYHSPISXMH-OHTCVEADSA-N	-1	3	322.364	4.458	40	30		DIEBHM
[O-]/N=C(\c1ccccc1)c1ccc(OCc2ccccc2)cc1O	ZINC000005603353	181262291	/nfs/dbraw/zinc/26/22/91/181262291.db2.gz	IRYRRQYDKINZFR-QZQOTICOSA-N	-1	3	319.360	4.198	40	30		DIEBHM
[O-]c1cc(OCc2ccccc2)ccc1/C(=N/O)c1ccccc1	ZINC000005603353	181262292	/nfs/dbraw/zinc/26/22/92/181262292.db2.gz	IRYRRQYDKINZFR-QZQOTICOSA-N	-1	3	319.360	4.198	40	30		DIEBHM
COc1cc(/C=N\[O-])ccc1OCc1cccc2ccccc21	ZINC000100250304	257230935	/nfs/dbraw/zinc/23/09/35/257230935.db2.gz	NSBRQAHMELQAGT-NDENLUEZSA-N	-1	3	307.349	4.236	40	30		DIEBHM
C=C(C)CSc1nnc(-c2ccccc2[O-])n1-c1ccccc1	ZINC000027532704	518625381	/nfs/dbraw/zinc/62/53/81/518625381.db2.gz	PJXDHJYRWSTHLL-UHFFFAOYSA-N	-1	3	323.421	4.308	40	30		DIEBHM
CC(=O)Nc1ccc(/N=C\c2ccc3ccccc3c2[O-])cc1	ZINC000100248573	563548645	/nfs/dbraw/zinc/54/86/45/563548645.db2.gz	BCODDLVNFWRPHK-NDENLUEZSA-N	-1	3	304.349	4.254	40	30		DIEBHM
CCOC(=O)c1ccc(/N=C\c2ccc3ccccc3c2[O-])cc1	ZINC000100248447	563548748	/nfs/dbraw/zinc/54/87/48/563548748.db2.gz	OJTKTVORMNKZLP-BKUYFWCQSA-N	-1	3	319.360	4.473	40	30		DIEBHM
CCOc1cc(/C=N\[O-])cc(Cl)c1OCc1ccc(F)cc1	ZINC000103845010	563855355	/nfs/dbraw/zinc/85/53/55/563855355.db2.gz	DMUMXRBDOZXNGT-OCKHKDLRSA-N	-1	3	323.751	4.265	40	30		DIEBHM
FC(F)(F)c1cccc(C=N[N-]c2nc3ccccc3o2)c1	ZINC000012560447	563928781	/nfs/dbraw/zinc/92/87/81/563928781.db2.gz	HSTJLXPEVRUMNA-DJKKODMXSA-N	-1	3	305.259	4.293	40	30		DIEBHM
CCCCCCCCc1nnc([N-]C(=O)c2ccco2)s1	ZINC000003045114	563941727	/nfs/dbraw/zinc/94/17/27/563941727.db2.gz	OMZKKAXWKCSIGR-UHFFFAOYSA-N	-1	3	307.419	4.286	40	30	aggregator	DIEBHM
[O-]c1ccccc1/C=N/c1c(-c2ccco2)nc2ccccn21	ZINC000018102463	182093515	/nfs/dbraw/zinc/09/35/15/182093515.db2.gz	DBHUVHSADUHVTP-XDHOZWIPSA-N	-1	3	303.321	4.051	40	30		DIEBHM
COC(=O)c1ccc(/N=C/c2ccc3ccccc3c2[O-])cc1	ZINC000409182561	257221327	/nfs/dbraw/zinc/22/13/27/257221327.db2.gz	MPVRIOOMDDEXNW-UDWIEESQSA-N	-1	3	305.333	4.083	40	30		DIEBHM
[O-]c1ccccc1/C=N/Sc1ccc(Br)cc1	ZINC000104156559	332244198	/nfs/dbraw/zinc/24/41/98/332244198.db2.gz	FSKOMUFCKGIWOS-OQLLNIDSSA-N	-1	3	308.200	4.281	40	30		DIEBHM
COC(=O)c1ccccc1-c1ccc(/C=N/c2ccc([O-])cc2)o1	ZINC000000574700	563854310	/nfs/dbraw/zinc/85/43/10/563854310.db2.gz	PEKUHOBQIPEKAQ-UDWIEESQSA-N	-1	3	321.332	4.189	40	30		DIEBHM
CCOc1cc(/C=N\[O-])cc(Cl)c1OCc1ccccc1C	ZINC000011994921	568417762	/nfs/dbraw/zinc/41/77/62/568417762.db2.gz	VCGPQAOMKDYWGS-GRSHGNNSSA-N	-1	3	319.788	4.434	40	30		DIEBHM
CCn1c2ccc(/C(C)=N/[O-])cc2c2cc(/C(C)=N/O)ccc21	ZINC000096901718	185390511	/nfs/dbraw/zinc/39/05/11/185390511.db2.gz	SMADFIJMWGFTLC-AYKLPDECSA-N	-1	3	309.369	4.211	40	30		DIEBHM
COc1ccc(OC)c(N=Cc2c([O-])ccc3ccccc32)c1	ZINC000260840653	333624104	/nfs/dbraw/zinc/62/41/04/333624104.db2.gz	SSRBCJKWTKJNPT-UHFFFAOYSA-N	-1	3	307.349	4.313	40	30		DIEBHM
CCN(CC)c1ccc(C=[NH+][N-]c2cccc(Cl)c2)c([O-])c1	ZINC000004867222	520882131	/nfs/dbraw/zinc/88/21/31/520882131.db2.gz	SVUOHWVIYCXTIR-XDHOZWIPSA-N	-1	3	317.820	4.338	40	30		DIEBHM
CCOC(=O)c1cccc(/N=C/c2c([O-])ccc3ccccc32)c1	ZINC000032101482	563442086	/nfs/dbraw/zinc/44/20/86/563442086.db2.gz	ARLOXIZLSGCIGG-FYJGNVAPSA-N	-1	3	319.360	4.473	40	30		DIEBHM
[O-]c1ccccc1/C=N/c1ccc2oc(-c3ccncc3)nc2c1	ZINC000003127267	563625042	/nfs/dbraw/zinc/62/50/42/563625042.db2.gz	CRLIKWKNUMXPDI-CIAFOILYSA-N	-1	3	315.332	4.346	40	30		DIEBHM
CCCCCCC[N-]S(=O)(=O)c1cc(Cl)ccc1Cl	ZINC000109275203	563690570	/nfs/dbraw/zinc/69/05/70/563690570.db2.gz	ZERUHLBKEVJZJV-UHFFFAOYSA-N	-1	3	324.273	4.242	40	30		DIEBHM
CCOc1cc(/C=C/C(=O)c2ccccc2)cc(Cl)c1[O-]	ZINC000007717848	563924433	/nfs/dbraw/zinc/92/44/33/563924433.db2.gz	HAEBSZNHFNYPPB-CMDGGOBGSA-N	-1	3	302.757	4.340	40	30		DIEBHM
CC1=C(N=Nc2c([O-])cccc2O)C(=O)[C@@H](c2ccccc2)[C@@H]1C	ZINC001554504442	1058523773	/nfs/dbraw/zinc/52/37/73/1058523773.db2.gz	RYOGOYHSPISXMH-RPWWPNTLSA-N	-1	3	322.364	4.458	40	30		DIEBHM
O=C(Nc1cccc2ccccc21)O/N=C/c1ccccc1[O-]	ZINC000005949127	181299966	/nfs/dbraw/zinc/29/99/66/181299966.db2.gz	HEIADKBSSRCROB-XDHOZWIPSA-N	-1	3	306.321	4.128	40	30		DIEBHM
CSc1nc2ccc(/N=C/c3ccccc3[O-])cc2s1	ZINC000017125633	182076307	/nfs/dbraw/zinc/07/63/07/182076307.db2.gz	DIJLQVWCPJVXOU-CXUHLZMHSA-N	-1	3	300.408	4.474	40	30		DIEBHM
C=CCc1cc(/C=N/[O-])cc(OC)c1OCc1ccc(C)cc1	ZINC000409072838	257223653	/nfs/dbraw/zinc/22/36/53/257223653.db2.gz	DWJXQXZZXDEBMG-UDWIEESQSA-N	-1	3	311.381	4.119	40	30		DIEBHM
COc1ccc(/C=N/c2c([O-])ccc3ccccc32)cc1OC	ZINC000100135776	563546442	/nfs/dbraw/zinc/54/64/42/563546442.db2.gz	WLADIRHKJOTLNV-UDWIEESQSA-N	-1	3	307.349	4.313	40	30	in-vitro	DIEBHM
COC(=O)c1ccc(/C=N/c2cc(C(C)(C)C)ccc2[O-])cc1	ZINC000000295633	563607764	/nfs/dbraw/zinc/60/77/64/563607764.db2.gz	UAQXYCRKGYVKIS-UDWIEESQSA-N	-1	3	311.381	4.227	40	30		DIEBHM
COc1cc(/C=N/[O-])cc(Cl)c1OCc1ccc(C)cc1	ZINC000103866265	1041242704	/nfs/dbraw/zinc/24/27/04/1041242704.db2.gz	KXOBCQOYUGOJDQ-GIJQJNRQSA-N	-1	3	305.761	4.044	40	30		DIEBHM
CC1=C(N=Nc2c([O-])cccc2O)C(=O)[C@H](c2ccccc2)[C@@H]1C	ZINC001554504440	1058522527	/nfs/dbraw/zinc/52/25/27/1058522527.db2.gz	RYOGOYHSPISXMH-BLPDSOTHSA-N	-1	3	322.364	4.458	40	30		DIEBHM
COc1ccc(/C=N\c2c([O-])ccc3c2CCCC3)cc1OC	ZINC000017147805	182077133	/nfs/dbraw/zinc/07/71/33/182077133.db2.gz	XLHFBYNNKLZCKK-NDENLUEZSA-N	-1	3	311.381	4.039	40	30		DIEBHM
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cccc(Cl)c1	ZINC000408739593	257227044	/nfs/dbraw/zinc/22/70/44/257227044.db2.gz	CUTXQUJZRPIITN-ZVCOJXFSSA-N	-1	3	311.772	4.081	40	30		DIEBHM
CCOc1cc(/C=N\[O-])ccc1OCc1cccc(Cl)c1	ZINC000100250357	257230931	/nfs/dbraw/zinc/23/09/31/257230931.db2.gz	PZHWCDPESYDQGA-ZDLGFXPLSA-N	-1	3	305.761	4.126	40	30		DIEBHM
CCCCCCCCCCOC(=O)c1cc(O)c([O-])c(O)c1	ZINC000002002123	563297360	/nfs/dbraw/zinc/29/73/60/563297360.db2.gz	AOTRKUOCGUXQCY-UHFFFAOYSA-N	-1	3	310.390	4.101	40	30		DIEBHM
CCOC(=O)c1ccccc1/N=C/c1ccc2ccccc2c1[O-]	ZINC000032101608	563441781	/nfs/dbraw/zinc/44/17/81/563441781.db2.gz	MZGQMGTXDKZCTJ-FYJGNVAPSA-N	-1	3	319.360	4.473	40	30		DIEBHM
CCOC(=O)c1ccc(/N=C/c2ccc3ccccc3c2[O-])cc1	ZINC000032101600	563441982	/nfs/dbraw/zinc/44/19/82/563441982.db2.gz	OJTKTVORMNKZLP-FYJGNVAPSA-N	-1	3	319.360	4.473	40	30		DIEBHM
CCOC(=O)c1ccccc1/N=C\c1ccc2ccccc2c1[O-]	ZINC000100248453	563548604	/nfs/dbraw/zinc/54/86/04/563548604.db2.gz	MZGQMGTXDKZCTJ-BKUYFWCQSA-N	-1	3	319.360	4.473	40	30		DIEBHM
CCOC(=O)c1ccccc1/N=C\c1c([O-])ccc2ccccc21	ZINC000100248234	563548683	/nfs/dbraw/zinc/54/86/83/563548683.db2.gz	KDKYSIKLYAPHBH-BKUYFWCQSA-N	-1	3	319.360	4.473	40	30		DIEBHM
CC1=CC(C)(C)N2C(=O)/C(=N\c3ccc([O-])cc3)c3cccc1c32	ZINC000101348783	563634005	/nfs/dbraw/zinc/63/40/05/563634005.db2.gz	UTGYZGNKOLFHAP-FXBPSFAMSA-N	-1	3	318.376	4.055	40	30		DIEBHM
CCOC(=O)c1ccc(N=Cc2ccc3ccccc3c2[O-])cc1	ZINC000260840629	563781623	/nfs/dbraw/zinc/78/16/23/563781623.db2.gz	OJTKTVORMNKZLP-UHFFFAOYSA-N	-1	3	319.360	4.473	40	30		DIEBHM
COc1ccc(OC)c(/N=C\c2c([O-])ccc3ccccc32)c1	ZINC000005287725	181226628	/nfs/dbraw/zinc/22/66/28/181226628.db2.gz	SSRBCJKWTKJNPT-NDENLUEZSA-N	-1	3	307.349	4.313	40	30		DIEBHM
COc1cc(N2CCCCC2)ccc1/C=N\c1ccccc1[O-]	ZINC000409239898	257220991	/nfs/dbraw/zinc/22/09/91/257220991.db2.gz	NZMLRRGXRYICST-ZHZULCJRSA-N	-1	3	310.397	4.142	40	30		DIEBHM
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cccc(Cl)c1	ZINC000408739592	257227454	/nfs/dbraw/zinc/22/74/54/257227454.db2.gz	CUTXQUJZRPIITN-YDDPGSGASA-N	-1	3	311.772	4.081	40	30		DIEBHM
CCOC(=O)c1ccccc1N=Cc1c([O-])ccc2ccccc21	ZINC000260840601	333624133	/nfs/dbraw/zinc/62/41/33/333624133.db2.gz	KDKYSIKLYAPHBH-UHFFFAOYSA-N	-1	3	319.360	4.473	40	30		DIEBHM
CCOC(=O)c1cccc(N=Cc2ccc3ccccc3c2[O-])c1	ZINC000260840667	333624145	/nfs/dbraw/zinc/62/41/45/333624145.db2.gz	WYZNRWOBYIRCCK-UHFFFAOYSA-N	-1	3	319.360	4.473	40	30		DIEBHM
CCOC(=O)c1ccc(/N=C\c2c([O-])ccc3ccccc32)cc1	ZINC000000061311	563212227	/nfs/dbraw/zinc/21/22/27/563212227.db2.gz	CWWAKPGLKRKXRP-BKUYFWCQSA-N	-1	3	319.360	4.473	40	30		DIEBHM
Cc1cccc(C2=N/C(=C/c3c([O-])ccc4ccccc43)C2=O)c1	ZINC000001735606	563294312	/nfs/dbraw/zinc/29/43/12/563294312.db2.gz	DDIQMIUFASHMBX-LDADJPATSA-N	-1	3	313.356	4.267	40	30		DIEBHM
C=CCc1cc(/C=N/c2cccc(OC)c2)cc(OCC)c1[O-]	ZINC000059679012	563772395	/nfs/dbraw/zinc/77/23/95/563772395.db2.gz	URAZCMHTYKAWDF-DEDYPNTBSA-N	-1	3	311.381	4.279	40	30		DIEBHM
O=C(N[O-])c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1	ZINC000226290746	201772726	/nfs/dbraw/zinc/77/27/26/201772726.db2.gz	IUOQYWCWNBQETF-UHFFFAOYSA-N	-1	3	306.532	4.026	40	30		DIEBHM
Cc1cccc(C2=N/C(=C\c3c([O-])ccc4ccccc43)C2=O)c1	ZINC000005328221	181229857	/nfs/dbraw/zinc/22/98/57/181229857.db2.gz	DDIQMIUFASHMBX-PDGQHHTCSA-N	-1	3	313.356	4.267	40	30		DIEBHM
CSc1nc2ccc(/N=C\c3ccccc3[O-])cc2s1	ZINC000104213433	257232623	/nfs/dbraw/zinc/23/26/23/257232623.db2.gz	DIJLQVWCPJVXOU-SXGWCWSVSA-N	-1	3	300.408	4.474	40	30		DIEBHM
Cc1ccccc1COc1ccc(/C=N\[O-])cc1Br	ZINC000103844278	563855575	/nfs/dbraw/zinc/85/55/75/563855575.db2.gz	HNWDPOPIFVNXIJ-MFOYZWKCSA-N	-1	3	320.186	4.145	40	30		DIEBHM
CCOC(=O)c1cccc(/N=C/c2ccc3ccccc3c2[O-])c1	ZINC000032101604	563441989	/nfs/dbraw/zinc/44/19/89/563441989.db2.gz	WYZNRWOBYIRCCK-FYJGNVAPSA-N	-1	3	319.360	4.473	40	30		DIEBHM
CCCCCCCC[N-]C(=S)OCc1ccccc1[N+](=O)[O-]	ZINC000059662299	563479652	/nfs/dbraw/zinc/47/96/52/563479652.db2.gz	HLXHWJGRIARJFR-UHFFFAOYSA-N	-1	3	324.446	4.346	40	30		DIEBHM
CCOc1ccc(/N=C\c2cc(Br)ccc2[O-])cc1	ZINC000100242759	563548326	/nfs/dbraw/zinc/54/83/26/563548326.db2.gz	RWTSBLZRCLRZSA-YVLHZVERSA-N	-1	3	320.186	4.304	40	30		DIEBHM
COc1ccc(OC)c(/N=C\c2ccc3ccccc3c2[O-])c1	ZINC000100248587	563548725	/nfs/dbraw/zinc/54/87/25/563548725.db2.gz	RHRNGZGEKILBGA-NDENLUEZSA-N	-1	3	307.349	4.313	40	30		DIEBHM
Cc1ccc(COc2ccc(/C=N\[O-])cc2Br)cc1	ZINC000103858281	563855330	/nfs/dbraw/zinc/85/53/30/563855330.db2.gz	QRANMYRWDCHCCN-MFOYZWKCSA-N	-1	3	320.186	4.145	40	30		DIEBHM
C=CCn1c(-c2ccccc2)csc1=Nc1cccc([O-])c1	ZINC000005495027	181249741	/nfs/dbraw/zinc/24/97/41/181249741.db2.gz	DWEOVTGGSQLAMG-UHFFFAOYSA-O	-1	3	309.414	4.338	40	30		DIEBHM
O=C(/C=C/c1c([O-])ccc2ccccc21)c1ccc([N+](=O)[O-])cc1	ZINC000006576409	181355945	/nfs/dbraw/zinc/35/59/45/181355945.db2.gz	IATWJBXMYUEPMS-ZRDIBKRKSA-N	-1	3	319.316	4.350	40	30		DIEBHM
[O-]c1ccccc1/C=N/c1cccc(-c2nc3ncccc3o2)c1	ZINC000016449090	182045280	/nfs/dbraw/zinc/04/52/80/182045280.db2.gz	SYSLMKYHMWIVOG-CIAFOILYSA-N	-1	3	315.332	4.346	40	30		DIEBHM
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(Cl)cc1	ZINC000408742059	257226495	/nfs/dbraw/zinc/22/64/95/257226495.db2.gz	UREQIRLVDUMGQO-YDDPGSGASA-N	-1	3	311.772	4.081	40	30		DIEBHM
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(Cl)cc1	ZINC000408742061	257226922	/nfs/dbraw/zinc/22/69/22/257226922.db2.gz	UREQIRLVDUMGQO-ZVCOJXFSSA-N	-1	3	311.772	4.081	40	30		DIEBHM
CCOc1cc(/C=N\[O-])ccc1OCc1ccc(F)cc1Cl	ZINC000216820821	257230843	/nfs/dbraw/zinc/23/08/43/257230843.db2.gz	QZXCKJRQBYSCCX-OCKHKDLRSA-N	-1	3	323.751	4.265	40	30		DIEBHM
CCC(=O)Nc1ccc(/N=C/c2cc(Cl)ccc2[O-])cc1	ZINC000016609908	331567974	/nfs/dbraw/zinc/56/79/74/331567974.db2.gz	RNLXIXOCQPMMFF-VCHYOVAHSA-N	-1	3	302.761	4.145	40	30		DIEBHM
C=CCc1cc(/C=N/c2ccccc2OC)cc(OCC)c1[O-]	ZINC000059302689	563771607	/nfs/dbraw/zinc/77/16/07/563771607.db2.gz	ANIVHAGWLWQIEA-DEDYPNTBSA-N	-1	3	311.381	4.279	40	30		DIEBHM
N#Cc1ccccc1COc1c(Cl)cc(/C=N/[O-])cc1Cl	ZINC000033562072	563924424	/nfs/dbraw/zinc/92/44/24/563924424.db2.gz	OFZQGTCTFGVUGR-UFWORHAWSA-N	-1	3	321.163	4.252	40	30		DIEBHM
CCOc1ccc2nc(Nc3ccc([O-])c(C#N)c3)sc2c1	ZINC000016693083	182058355	/nfs/dbraw/zinc/05/83/55/182058355.db2.gz	SAXUPYFUFTXIDT-UHFFFAOYSA-N	-1	3	311.366	4.016	40	30		DIEBHM
C=CCc1cc(/C=N/[O-])cc(OCC)c1OCc1ccccc1	ZINC000409075446	257223409	/nfs/dbraw/zinc/22/34/09/257223409.db2.gz	VQRRMPSCXRFBAR-DEDYPNTBSA-N	-1	3	311.381	4.201	40	30		DIEBHM
COc1cc(/C=N/[O-])cc(Cl)c1OCc1cc(C)cc(C)c1	ZINC000408936294	257225302	/nfs/dbraw/zinc/22/53/02/257225302.db2.gz	FNZWSBWBJLSHMK-DJKKODMXSA-N	-1	3	319.788	4.353	40	30		DIEBHM
[O-]c1ccccc1/C=N/c1nc2c(s1)-c1ccccc1CC2	ZINC000408723685	257227884	/nfs/dbraw/zinc/22/78/84/257227884.db2.gz	ZVAYPIRAQZLOTC-YBFXNURJSA-N	-1	3	306.390	4.365	40	30		DIEBHM
CCOc1cc(/C=N\[O-])cc(Cl)c1OCc1ccccc1F	ZINC000100250341	257230929	/nfs/dbraw/zinc/23/09/29/257230929.db2.gz	FLIDMDWWUFKIAD-OCKHKDLRSA-N	-1	3	323.751	4.265	40	30		DIEBHM
CCOc1cc(/C=N/[O-])cc(Cl)c1OCc1ccc(F)cc1	ZINC000011860138	563359719	/nfs/dbraw/zinc/35/97/19/563359719.db2.gz	DMUMXRBDOZXNGT-DJKKODMXSA-N	-1	3	323.751	4.265	40	30		DIEBHM
COc1ccc(OC)c(/N=C/c2c([O-])ccc3ccccc32)c1	ZINC000100248320	563548582	/nfs/dbraw/zinc/54/85/82/563548582.db2.gz	SSRBCJKWTKJNPT-UDWIEESQSA-N	-1	3	307.349	4.313	40	30		DIEBHM
C[C@H]1CC(C)(C)N2C(=O)/C(=N\c3ccc([O-])cc3)c3cccc1c32	ZINC000101763896	563558191	/nfs/dbraw/zinc/55/81/91/563558191.db2.gz	HMIGLVWECWRVJU-FRMRLDDKSA-N	-1	3	320.392	4.145	40	30		DIEBHM
CCOc1cc(/C=N/[O-])cc(Cl)c1OCc1ccc(C)cc1	ZINC000103872704	563561744	/nfs/dbraw/zinc/56/17/44/563561744.db2.gz	NJZZQTPKDPTVFJ-VXLYETTFSA-N	-1	3	319.788	4.434	40	30		DIEBHM
C=CCn1c(-c2ccccc2)cs/c1=N/c1ccc([O-])cc1	ZINC000103517808	563873905	/nfs/dbraw/zinc/87/39/05/563873905.db2.gz	YURUQTAGDWBNTK-VHEBQXMUSA-N	-1	3	308.406	4.341	40	30		DIEBHM
Cc1ccccc1NN=Cc1cc(Br)cc(C)c1[O-]	ZINC000005549141	181255829	/nfs/dbraw/zinc/25/58/29/181255829.db2.gz	BUYHVUCAUVSGJY-RQZCQDPDSA-N	-1	3	319.202	4.218	40	30		DIEBHM
[O-]c1ccccc1/C=N\Sc1ccc(Br)cc1	ZINC000017021631	182068329	/nfs/dbraw/zinc/06/83/29/182068329.db2.gz	FSKOMUFCKGIWOS-DHDCSXOGSA-N	-1	3	308.200	4.281	40	30		DIEBHM
[O-]c1ccc(Cl)cc1C=NN=c1[nH]c2ccccc2s1	ZINC000017299422	182081776	/nfs/dbraw/zinc/08/17/76/182081776.db2.gz	KFZHXJWTUXWXRM-PXNMLYILSA-N	-1	3	303.774	4.101	40	30		DIEBHM
FC(F)(F)c1cccc(C=N[N-]c2nc3ccccc3o2)c1	ZINC000031939379	527684893	/nfs/dbraw/zinc/68/48/93/527684893.db2.gz	HSTJLXPEVRUMNA-OCKHKDLRSA-N	-1	3	305.259	4.293	40	30		DIEBHM
COc1ccc(/C=N/c2c([O-])ccc3c2CCCC3)cc1OC	ZINC000100398801	563550602	/nfs/dbraw/zinc/55/06/02/563550602.db2.gz	XLHFBYNNKLZCKK-UDWIEESQSA-N	-1	3	311.381	4.039	40	30		DIEBHM
CCOc1cc(/C=N\[O-])cc(Cl)c1OCc1ccc(C)cc1	ZINC000011825619	568417770	/nfs/dbraw/zinc/41/77/70/568417770.db2.gz	NJZZQTPKDPTVFJ-GRSHGNNSSA-N	-1	3	319.788	4.434	40	30		DIEBHM
COc1cc([N+](=O)[O-])ccc1N=Cc1c([O-])ccc2ccccc21	ZINC000254385541	1053417188	/nfs/dbraw/zinc/41/71/88/1053417188.db2.gz	YJPXXEVMOCJNRH-UHFFFAOYSA-N	-1	3	322.320	4.213	40	30		DIEBHM
CC(C)C(=O)Nc1cccc(/N=C/c2cc(Cl)ccc2[O-])c1	ZINC000005841480	181288130	/nfs/dbraw/zinc/28/81/30/181288130.db2.gz	KPKSWJBCHBVVGN-VXLYETTFSA-N	-1	3	316.788	4.391	40	30		DIEBHM
[O-]c1ccc(Br)cc1/C=N/[C@@H]1CCc2ccccc21	ZINC000057411996	184037399	/nfs/dbraw/zinc/03/73/99/184037399.db2.gz	ONCKQELISQQWEM-BFERYNQYSA-N	-1	3	316.198	4.261	40	30		DIEBHM
Cc1ccc(COc2ccc(/C=N/[O-])cc2Br)cc1	ZINC000011897027	331526032	/nfs/dbraw/zinc/52/60/32/331526032.db2.gz	QRANMYRWDCHCCN-RQZCQDPDSA-N	-1	3	320.186	4.145	40	30		DIEBHM
Brc1ccc(C=N[N-]c2nc3ccccc3o2)cc1	ZINC000031939377	518209210	/nfs/dbraw/zinc/20/92/10/518209210.db2.gz	WDXXKZQGXPUKCW-SXGWCWSVSA-N	-1	3	316.158	4.036	40	30		DIEBHM
CCCCCCCCCCc1c(C)nc(N2CCCC2)[n-]c1=O	ZINC000102241503	563558911	/nfs/dbraw/zinc/55/89/11/563558911.db2.gz	HCWRTWXQPDZQJY-UHFFFAOYSA-N	-1	3	319.493	4.362	40	30		DIEBHM
C=CCc1cc(/C=N/c2ccc(C#N)cc2)cc(OCC)c1[O-]	ZINC000059249663	563771181	/nfs/dbraw/zinc/77/11/81/563771181.db2.gz	VZSHNNYNBRTVTF-FYJGNVAPSA-N	-1	3	306.365	4.142	40	30		DIEBHM
C=CCn1c(-c2ccccc2)csc1=Nc1ccc([O-])cc1	ZINC000001455090	563841052	/nfs/dbraw/zinc/84/10/52/563841052.db2.gz	YURUQTAGDWBNTK-UHFFFAOYSA-O	-1	3	309.414	4.338	40	30		DIEBHM
CCn1c2ccc(/C(C)=N/O)cc2c2cc(/C(C)=N\[O-])ccc21	ZINC000096901717	185390554	/nfs/dbraw/zinc/39/05/54/185390554.db2.gz	SMADFIJMWGFTLC-UHWBUFEVSA-N	-1	3	309.369	4.211	40	30		DIEBHM
CCn1c2ccc(/C(C)=N/[O-])cc2c2cc(/C(C)=N\O)ccc21	ZINC000096901717	185390555	/nfs/dbraw/zinc/39/05/55/185390555.db2.gz	SMADFIJMWGFTLC-UHWBUFEVSA-N	-1	3	309.369	4.211	40	30		DIEBHM
COc1cc(Cl)cc(/C=N/C23CC4CC(CC(C4)C2)C3)c1[O-]	ZINC000006453644	181342076	/nfs/dbraw/zinc/34/20/76/181342076.db2.gz	GMWDSPHTGAGYKE-KEBDBYFISA-N	-1	3	319.832	4.442	40	30		DIEBHM
CCOc1cc(/C=N\[O-])ccc1OCc1ccc(Cl)cc1	ZINC000100228016	563296507	/nfs/dbraw/zinc/29/65/07/563296507.db2.gz	DJFMVLRRSKMZJZ-ZDLGFXPLSA-N	-1	3	305.761	4.126	40	30		DIEBHM
CCOC(=O)c1ccccc1/N=C/c1c([O-])ccc2ccccc21	ZINC000013676840	563385456	/nfs/dbraw/zinc/38/54/56/563385456.db2.gz	KDKYSIKLYAPHBH-FYJGNVAPSA-N	-1	3	319.360	4.473	40	30		DIEBHM
CCOC(=O)c1cccc(/N=C\c2ccc3ccccc3c2[O-])c1	ZINC000100248449	563548640	/nfs/dbraw/zinc/54/86/40/563548640.db2.gz	WYZNRWOBYIRCCK-BKUYFWCQSA-N	-1	3	319.360	4.473	40	30		DIEBHM
COc1ccc(/N=C/c2ccc3ccccc3c2[O-])c(OC)c1	ZINC000100248585	563548744	/nfs/dbraw/zinc/54/87/44/563548744.db2.gz	WRXWTVIYOJTBSI-UDWIEESQSA-N	-1	3	307.349	4.313	40	30		DIEBHM
CCOC(=O)c1ccc(N=Cc2c([O-])ccc3ccccc32)cc1	ZINC000254398447	563614453	/nfs/dbraw/zinc/61/44/53/563614453.db2.gz	CWWAKPGLKRKXRP-UHFFFAOYSA-N	-1	3	319.360	4.473	40	30		DIEBHM
CC(=O)Nc1ccc(N=Cc2ccc3ccccc3c2[O-])cc1	ZINC000260840541	563781486	/nfs/dbraw/zinc/78/14/86/563781486.db2.gz	BCODDLVNFWRPHK-UHFFFAOYSA-N	-1	3	304.349	4.254	40	30		DIEBHM
COc1ccc(N=Cc2ccc3ccccc3c2[O-])c(OC)c1	ZINC000260840666	563781741	/nfs/dbraw/zinc/78/17/41/563781741.db2.gz	WRXWTVIYOJTBSI-UHFFFAOYSA-N	-1	3	307.349	4.313	40	30		DIEBHM
CC1=C(N=Nc2c([O-])cccc2O)C(=O)[C@@H](c2ccccc2)[C@H]1C	ZINC001554504443	1058523811	/nfs/dbraw/zinc/52/38/11/1058523811.db2.gz	RYOGOYHSPISXMH-UWQPBCOBSA-N	-1	3	322.364	4.458	40	30		DIEBHM
O=C(/C=C\c1c([O-])ccc2ccccc21)c1ccc([N+](=O)[O-])cc1	ZINC000005722956	181276785	/nfs/dbraw/zinc/27/67/85/181276785.db2.gz	IATWJBXMYUEPMS-BENRWUELSA-N	-1	3	319.316	4.350	40	30		DIEBHM
CCOc1cc(/C=N\[O-])cc(Cl)c1OCc1cccc(F)c1	ZINC000100250339	257230939	/nfs/dbraw/zinc/23/09/39/257230939.db2.gz	QWQSTQAGQZAFOM-OCKHKDLRSA-N	-1	3	323.751	4.265	40	30		DIEBHM
CCOc1cc(/C=N\[O-])cc(Cl)c1OCc1ccccc1	ZINC000100250331	257230941	/nfs/dbraw/zinc/23/09/41/257230941.db2.gz	OJVYTPVTWRTPNI-ZDLGFXPLSA-N	-1	3	305.761	4.126	40	30		DIEBHM
Cc1ccc2[nH]c3c(c2c1)CC/C(=C/c1ccccc1[O-])C3=O	ZINC000027579421	526107611	/nfs/dbraw/zinc/10/76/11/526107611.db2.gz	FMLCUIWNCSQYMU-KAMYIIQDSA-N	-1	3	303.361	4.394	40	30		DIEBHM
CC(=O)Nc1ccc(/N=C\c2c([O-])ccc3ccccc32)cc1	ZINC000017779221	563415051	/nfs/dbraw/zinc/41/50/51/563415051.db2.gz	BWGKTGISDMYZSF-NDENLUEZSA-N	-1	3	304.349	4.254	40	30		DIEBHM
CC(=O)Nc1ccc(/N=C/c2ccc3ccccc3c2[O-])cc1	ZINC000032101677	563442141	/nfs/dbraw/zinc/44/21/41/563442141.db2.gz	BCODDLVNFWRPHK-UDWIEESQSA-N	-1	3	304.349	4.254	40	30		DIEBHM
CCCCCCCCCCS(=O)(=O)[N-]c1ccccc1O	ZINC000100921916	563554101	/nfs/dbraw/zinc/55/41/01/563554101.db2.gz	JAUCCNJQSITIMU-UHFFFAOYSA-N	-1	3	313.463	4.275	40	30		DIEBHM
C[C@@H]1CC(C)(C)N2C(=O)/C(=N\c3ccc([O-])cc3)c3cccc1c32	ZINC000101763888	563558277	/nfs/dbraw/zinc/55/82/77/563558277.db2.gz	HMIGLVWECWRVJU-ZZNSHVFXSA-N	-1	3	320.392	4.145	40	30		DIEBHM
COc1cc([O-])ccc1/C=N/c1nc(-c2ccccc2)cs1	ZINC000001063800	563618610	/nfs/dbraw/zinc/61/86/10/563618610.db2.gz	GOWUXGPZKWAJTB-VCHYOVAHSA-N	-1	3	310.378	4.275	40	30		DIEBHM
O=C(Oc1c(Cl)cc(/C=N\[O-])cc1Cl)c1ccccc1	ZINC000216944892	563859240	/nfs/dbraw/zinc/85/92/40/563859240.db2.gz	NUUNNUZLTJOFGV-IUXPMGMMSA-N	-1	3	310.136	4.021	40	30		DIEBHM
CCOc1cc(/C=C2\Cc3ccccc3C2=O)cc(Cl)c1[O-]	ZINC000003581792	563924474	/nfs/dbraw/zinc/92/44/74/563924474.db2.gz	DXFUKNKUIBYRPW-NTUHNPAUSA-N	-1	3	314.768	4.267	40	30		DIEBHM
COc1ccc(OC)c(N=Cc2ccc3ccccc3c2[O-])c1	ZINC000254479619	1053436151	/nfs/dbraw/zinc/43/61/51/1053436151.db2.gz	RHRNGZGEKILBGA-UHFFFAOYSA-N	-1	3	307.349	4.313	40	30		DIEBHM
O=c1ccc2cc(/N=C/c3c([O-])ccc4ccccc43)ccc2o1	ZINC000005518342	181252584	/nfs/dbraw/zinc/25/25/84/181252584.db2.gz	YGKBXDSNLFLZSU-CIAFOILYSA-N	-1	3	315.328	4.402	40	30		DIEBHM
[O-]c1ccc(Br)cc1/C=N/[C@H]1CCc2ccccc21	ZINC000057411993	184037725	/nfs/dbraw/zinc/03/77/25/184037725.db2.gz	ONCKQELISQQWEM-ZNBBLSJYSA-N	-1	3	316.198	4.261	40	30		DIEBHM
COc1ccc(/C=N\[O-])cc1OCc1cccc2ccccc21	ZINC000011801221	335145263	/nfs/dbraw/zinc/14/52/63/335145263.db2.gz	OYEWGZXVVNJMSK-NDENLUEZSA-N	-1	3	307.349	4.236	40	30		DIEBHM
COc1ccc(/N=C\c2ccc3ccccc3c2[O-])c(OC)c1	ZINC000001100244	563277279	/nfs/dbraw/zinc/27/72/79/563277279.db2.gz	WRXWTVIYOJTBSI-NDENLUEZSA-N	-1	3	307.349	4.313	40	30		DIEBHM
CCOc1cc(/C=N\[O-])ccc1OCc1ccccc1Cl	ZINC000100226762	563296523	/nfs/dbraw/zinc/29/65/23/563296523.db2.gz	SVXHLGSBCOADET-ZDLGFXPLSA-N	-1	3	305.761	4.126	40	30		DIEBHM
CC(=O)c1cccc(N=Cc2cc(Br)ccc2[O-])c1	ZINC000100033117	563544932	/nfs/dbraw/zinc/54/49/32/563544932.db2.gz	SHMSVERALQKSFA-RQZCQDPDSA-N	-1	3	318.170	4.108	40	30		DIEBHM
CC(=NNc1ccccc1C(F)(F)F)c1cc(F)ccc1[O-]	ZINC000005294550	181226911	/nfs/dbraw/zinc/22/69/11/181226911.db2.gz	NGIZKJQBPKURMR-AWQFTUOYSA-N	-1	3	312.266	4.386	40	30		DIEBHM
COc1ccc(/C=N\c2c([O-])ccc3ccccc32)cc1OC	ZINC000022910912	182340382	/nfs/dbraw/zinc/34/03/82/182340382.db2.gz	WLADIRHKJOTLNV-NDENLUEZSA-N	-1	3	307.349	4.313	40	30	in-vitro	DIEBHM
O=C1C(=Cc2ccccc2Cl)CCC1=C([O-])C(F)(F)F	ZINC000409344034	257220008	/nfs/dbraw/zinc/22/00/08/257220008.db2.gz	JQFBEXVFZNJVTM-KCOVVYJESA-N	-1	3	302.679	4.461	40	30		DIEBHM
O=C(C1=C([O-])C(=Cc2ccccc2Cl)CC1)C(F)(F)F	ZINC000409344034	257220009	/nfs/dbraw/zinc/22/00/09/257220009.db2.gz	JQFBEXVFZNJVTM-KCOVVYJESA-N	-1	3	302.679	4.461	40	30		DIEBHM
CCOC(=O)c1cccc(N=Cc2c([O-])ccc3ccccc32)c1	ZINC000260840530	333624058	/nfs/dbraw/zinc/62/40/58/333624058.db2.gz	ARLOXIZLSGCIGG-UHFFFAOYSA-N	-1	3	319.360	4.473	40	30		DIEBHM
[O-]c1ccccc1C=Nc1ccc2[nH]c(C(F)(F)F)nc2c1	ZINC000013233785	563380357	/nfs/dbraw/zinc/38/03/57/563380357.db2.gz	ADANGEKSCWPVHL-UFWORHAWSA-N	-1	3	305.259	4.038	40	30		DIEBHM
COc1ccc(Cl)c(C=NNc2ccc(Cl)cc2)c1[O-]	ZINC000036612585	563408213	/nfs/dbraw/zinc/40/82/13/563408213.db2.gz	DOTRGAMBQSZSAA-CAOOACKPSA-N	-1	3	311.168	4.154	40	30		DIEBHM
CCOC(=O)c1cccc(/N=C\c2c([O-])ccc3ccccc32)c1	ZINC000100248230	563548714	/nfs/dbraw/zinc/54/87/14/563548714.db2.gz	ARLOXIZLSGCIGG-BKUYFWCQSA-N	-1	3	319.360	4.473	40	30		DIEBHM
Cc1cc(/C=N\[O-])cc(C)c1OC(=O)c1ccc(C(C)C)cc1	ZINC000256052708	1056927261	/nfs/dbraw/zinc/92/72/61/1056927261.db2.gz	OILWRUDWCBVQQU-JAIQZWGSSA-N	-1	3	311.381	4.454	40	30		DIEBHM