smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCn1c(CCC2CCCCC2)n[n-]c1=S	ZINC000005828992	170144585	/nfs/dbraw/zinc/14/45/85/170144585.db2.gz	FWLZMEMFVIBISE-UHFFFAOYSA-N	-1	1	251.399	3.640	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1-c1csc2c1CCCC2	ZINC000006492927	170206721	/nfs/dbraw/zinc/20/67/21/170206721.db2.gz	ACSLHLWGQNHDRT-UHFFFAOYSA-N	-1	1	277.418	3.734	50	30		CHEAMM
CCOc1cc(/C=C/C(=O)c2ccc([O-])cc2)ccc1OC	ZINC000006537778	170211350	/nfs/dbraw/zinc/21/13/50/170211350.db2.gz	UGHJVFDKGIBIRI-ONNFQVAWSA-N	-1	1	298.338	3.696	50	30		CHEAMM
C=C(C)C(=O)Nc1ccc([O-])c(-c2nc3ccccc3o2)c1	ZINC000000247951	566900753	/nfs/dbraw/zinc/90/07/53/566900753.db2.gz	MWXYYJNCWKRQNC-UHFFFAOYSA-N	-1	1	294.310	3.715	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1-c1ccc(OCCC)cc1	ZINC000002195351	566902374	/nfs/dbraw/zinc/90/23/74/566902374.db2.gz	ZAHFDDMVBICUFH-UHFFFAOYSA-N	-1	1	275.377	3.582	50	30		CHEAMM
Cc1cc(C)cc(NC(=O)C([O-])=CC(=O)c2ccccc2)c1	ZINC000101355141	567940998	/nfs/dbraw/zinc/94/09/98/567940998.db2.gz	UWODOZLZVOYHKA-BOPFTXTBSA-N	-1	1	295.338	3.567	50	30		CHEAMM
Cc1ccc(NC(=O)C([O-])=CC(=O)c2ccccc2)c(C)c1	ZINC000101355154	567941003	/nfs/dbraw/zinc/94/10/03/567941003.db2.gz	KSJLVOAUOKHNMK-BOPFTXTBSA-N	-1	1	295.338	3.567	50	30		CHEAMM
O=C1c2ccccc2C/C1=C/c1cc(O)c([O-])c(Cl)c1	ZINC000096843506	185117190	/nfs/dbraw/zinc/11/71/90/185117190.db2.gz	WTEHAPNRHXQNDR-WZUFQYTHSA-N	-1	1	286.714	3.574	50	30		CHEAMM
CCC(=O)C1=C([O-])[C@@H](c2ccccc2)C(C)(C)CC1=O	ZINC000004025274	567185767	/nfs/dbraw/zinc/18/57/67/567185767.db2.gz	YHGZEZKUEMFPNZ-OAHLLOKOSA-N	-1	1	272.344	3.560	50	30		CHEAMM
CCC(=O)C1=C([O-])CC(C)(C)[C@H](c2ccccc2)C1=O	ZINC000004025274	567185769	/nfs/dbraw/zinc/18/57/69/567185769.db2.gz	YHGZEZKUEMFPNZ-OAHLLOKOSA-N	-1	1	272.344	3.560	50	30		CHEAMM
O=C1c2ccc([O-])cc2O/C1=C\c1c(F)cccc1Cl	ZINC000000541808	567942854	/nfs/dbraw/zinc/94/28/54/567942854.db2.gz	CYXLDICAQDGQHC-AUWJEWJLSA-N	-1	1	290.677	3.801	50	30		CHEAMM
N#Cc1c(=O)[n-]c(=S)[nH]c1-c1c(Cl)cccc1Cl	ZINC000025573370	570325167	/nfs/dbraw/zinc/32/51/67/570325167.db2.gz	WOFWNMQWIFEHQD-UHFFFAOYSA-N	-1	1	298.154	3.690	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1-c1ccc(OCCCC)cc1	ZINC000005868129	170148658	/nfs/dbraw/zinc/14/86/58/170148658.db2.gz	ILTFSMASIBWVMF-UHFFFAOYSA-N	-1	1	289.404	3.973	50	30		CHEAMM
CCCCCCCCC(=O)c1cc(O)c([O-])c(O)c1	ZINC000044404423	175171391	/nfs/dbraw/zinc/17/13/91/175171391.db2.gz	NVFRHTFJDGAFQS-UHFFFAOYSA-N	-1	1	266.337	3.737	50	30	in-vitro	CHEAMM
CCCCCCCCSc1nc(C)cc(=O)[n-]1	ZINC000002684107	520045459	/nfs/dbraw/zinc/04/54/59/520045459.db2.gz	MQBGQFVVTWYBRW-UHFFFAOYSA-N	-1	1	254.399	3.531	50	30		CHEAMM
S=c1[n-]ncn1N=Cc1cccc(Oc2ccccc2)c1	ZINC000013111911	567864929	/nfs/dbraw/zinc/86/49/29/567864929.db2.gz	FZLOFGGQWPILIQ-LICLKQGHSA-N	-1	1	296.355	3.615	50	30		CHEAMM
Cc1csc(C(C#N)=C([O-])c2cc(C)n(C3CC3)c2C)n1	ZINC000097048950	567903588	/nfs/dbraw/zinc/90/35/88/567903588.db2.gz	AEVKTXJRULALAF-AWEZNQCLSA-N	-1	1	299.399	3.695	50	30		CHEAMM
N#Cc1c2c(sc1/N=C/c1cccc([O-])c1)CCCC2	ZINC000000323862	567926820	/nfs/dbraw/zinc/92/68/20/567926820.db2.gz	SDBMFLSVHJDEEE-VCHYOVAHSA-N	-1	1	282.368	3.955	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1[C@H](C)Oc1ccccc1C	ZINC000002526654	567928120	/nfs/dbraw/zinc/92/81/20/567928120.db2.gz	RASINPALMTXUMF-NSHDSACASA-N	-1	1	275.377	3.575	50	30		CHEAMM
O=[N+]([O-])c1cccc(/C=N/c2cc(Cl)ccc2[O-])c1	ZINC000018098170	570283197	/nfs/dbraw/zinc/28/31/97/570283197.db2.gz	UAXMRHVONHERTJ-OVCLIPMQSA-N	-1	1	276.679	3.704	50	30		CHEAMM
O=C(/C=C/c1cc(F)ccc1F)c1ccc([O-])cc1	ZINC000025977948	1123858536	/nfs/dbraw/zinc/85/85/36/1123858536.db2.gz	XUKBABOKBOKKPA-FPYGCLRLSA-N	-1	1	260.239	3.567	50	30		CHEAMM
CSc1ccc(/C=C2/Oc3cc([O-])ccc3C2=O)cc1	ZINC000096920986	185130297	/nfs/dbraw/zinc/13/02/97/185130297.db2.gz	SYKRCWMDUPVYNE-OVCLIPMQSA-N	-1	1	284.336	3.730	50	30		CHEAMM
C=CCn1c(Cc2cccc3ccccc32)n[n-]c1=S	ZINC000005685797	170128862	/nfs/dbraw/zinc/12/88/62/170128862.db2.gz	OPLXIHRJLATBRU-UHFFFAOYSA-N	-1	1	281.384	3.871	50	30		CHEAMM
Cc1cc(C)cc(NC=C2Oc3cc([O-])ccc3C2=O)c1	ZINC000100650872	567928218	/nfs/dbraw/zinc/92/82/18/567928218.db2.gz	CYNHIOIIARBWMC-SXGWCWSVSA-N	-1	1	281.311	3.538	50	30		CHEAMM
Cc1ccc(C)c(NC(=O)C([O-])=CC(=O)c2ccccc2)c1	ZINC000101355140	567940958	/nfs/dbraw/zinc/94/09/58/567940958.db2.gz	GTXYNDHRQUJTTJ-BOPFTXTBSA-N	-1	1	295.338	3.567	50	30		CHEAMM
CSc1ccc(CN=Nc2ccccc2C(=O)[O-])cc1	ZINC000011903724	570221091	/nfs/dbraw/zinc/22/10/91/570221091.db2.gz	HJMVMJJGZICBKR-MHWRWJLKSA-N	-1	1	286.356	3.553	50	30		CHEAMM
O=C(/C=C\c1c(Cl)nc2ccccn12)c1ccc([O-])cc1	ZINC000097992945	1129636210	/nfs/dbraw/zinc/63/62/10/1129636210.db2.gz	ARVKRVHUCMKUKV-HJWRWDBZSA-N	-1	1	298.729	3.589	50	30		CHEAMM
Cc1ccc(/C=C/C(=O)c2cc(C)ccc2[O-])cc1	ZINC000004865613	170032777	/nfs/dbraw/zinc/03/27/77/170032777.db2.gz	GRHXLDRSCWJMDC-CSKARUKUSA-N	-1	1	252.313	3.905	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1[C@@H](C)Oc1ccccc1C	ZINC000006401869	170198607	/nfs/dbraw/zinc/19/86/07/170198607.db2.gz	RASINPALMTXUMF-LLVKDONJSA-N	-1	1	275.377	3.575	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1[C@@H](C)Oc1cc(C)cc(C)c1	ZINC000006527787	170210514	/nfs/dbraw/zinc/21/05/14/170210514.db2.gz	UUFKAPQFGWNOPJ-GFCCVEGCSA-N	-1	1	289.404	3.884	50	30		CHEAMM
Cc1cc([O-])cc2c1C(=O)/C(=C/c1ccccc1Cl)O2	ZINC000006757652	170241387	/nfs/dbraw/zinc/24/13/87/170241387.db2.gz	HIMQBTMAZYNEKE-AUWJEWJLSA-N	-1	1	286.714	3.970	50	30		CHEAMM
[O-]N=Cc1ccc(-c2ccc(Br)cc2)o1	ZINC000252463115	566960481	/nfs/dbraw/zinc/96/04/81/566960481.db2.gz	YYEWUCQKHVBSBC-UHFFFAOYSA-N	-1	1	266.094	3.517	50	30		CHEAMM
CC1=C(C)C(=O)c2c(Cl)c3ccccc3c([O-])c2C1=O	ZINC000000401277	567829447	/nfs/dbraw/zinc/82/94/47/567829447.db2.gz	WTMBPVVATFGLLI-UHFFFAOYSA-N	-1	1	286.714	3.914	50	30		CHEAMM
C/C(=N\[O-])c1cnc(-c2ccc(Cl)cc2)s1	ZINC000005282638	170082516	/nfs/dbraw/zinc/08/25/16/170082516.db2.gz	YAEWZLMMWLHCTA-VGOFMYFVSA-N	-1	1	252.726	3.662	50	30		CHEAMM
C=CCn1c(COc2ccc(CCC)cc2)n[n-]c1=S	ZINC000005686289	170128982	/nfs/dbraw/zinc/12/89/82/170128982.db2.gz	KIXQISWCAIRJEZ-UHFFFAOYSA-N	-1	1	289.404	3.658	50	30		CHEAMM
CC(C)[C@@H](C)CC1=C([O-])C(=O)c2ccccc2C1=O	ZINC000000402484	567829459	/nfs/dbraw/zinc/82/94/59/567829459.db2.gz	MNTFGPTUJSZCLY-JTQLQIEISA-N	-1	1	258.317	3.560	50	30		CHEAMM
Cc1cc(/C=C2/CCc3cc([O-])ccc3C2=O)cc(C)c1O	ZINC000170617658	570363267	/nfs/dbraw/zinc/36/32/67/570363267.db2.gz	LBQWAUOFKALHPC-DHDCSXOGSA-N	-1	1	294.350	3.927	50	30		CHEAMM
COc1ccc(/C=C/C(=O)c2ccc([O-])cc2)cc1C	ZINC000011285299	1127776402	/nfs/dbraw/zinc/77/64/02/1127776402.db2.gz	BKHMMJLMRWLEDY-YCRREMRBSA-N	-1	1	268.312	3.605	50	30		CHEAMM
[O-]c1ccc(N=Cc2ccc[nH]2)cc1N=Cc1ccc[nH]1	ZINC000254308382	1129684652	/nfs/dbraw/zinc/68/46/52/1129684652.db2.gz	LHLCDYCNPSEQHG-UHFFFAOYSA-N	-1	1	278.315	3.550	50	30		CHEAMM
O=C(/C=C/c1ccc(OC(F)F)cc1)c1ccc([O-])cc1	ZINC000005128094	170068802	/nfs/dbraw/zinc/06/88/02/170068802.db2.gz	JXLLYTXAASRALG-XCVCLJGOSA-N	-1	1	290.265	3.890	50	30		CHEAMM
Cc1ccc(/C=C2\Oc3cc([O-])cc(C)c3C2=O)cc1	ZINC000006719672	170232028	/nfs/dbraw/zinc/23/20/28/170232028.db2.gz	OOWXAFWFHQAXNZ-NVNXTCNLSA-N	-1	1	266.296	3.625	50	30	biogenic	CHEAMM
C=CCc1cccc(C=Nc2ccccc2C#N)c1[O-]	ZINC000252611565	570376154	/nfs/dbraw/zinc/37/61/54/570376154.db2.gz	IKZCJJJVNNJQMK-UHFFFAOYSA-N	-1	1	262.312	3.743	50	30		CHEAMM
COc1ccc(/C=C2/CCc3cc([O-])ccc3C2=O)s1	ZINC000095418326	1129473043	/nfs/dbraw/zinc/47/30/43/1129473043.db2.gz	WUJBOKYXHNZXBF-LUAWRHEFSA-N	-1	1	286.352	3.675	50	30		CHEAMM
CCc1ccc(/C=C/C(=O)c2ccc([O-])cc2)cc1	ZINC000005128120	170068890	/nfs/dbraw/zinc/06/88/90/170068890.db2.gz	USTMMPDZIQRNHS-KPKJPENVSA-N	-1	1	252.313	3.851	50	30		CHEAMM
O=C(/C=C\c1ccc(Cl)cc1)c1ccc([O-])cc1	ZINC000031494871	171639384	/nfs/dbraw/zinc/63/93/84/171639384.db2.gz	OQSNPMDWFJMKLH-KMKOMSMNSA-N	-1	1	258.704	3.942	50	30		CHEAMM
Cc1cc(/C=C2\CCc3cc([O-])ccc3C2=O)cc(C)c1O	ZINC000072079827	176312965	/nfs/dbraw/zinc/31/29/65/176312965.db2.gz	LBQWAUOFKALHPC-OQLLNIDSSA-N	-1	1	294.350	3.927	50	30		CHEAMM
Cc1cc(C)c([O-])c(C(=O)/C=C/c2cccs2)c1	ZINC000004368339	567863922	/nfs/dbraw/zinc/86/39/22/567863922.db2.gz	HQLLRZXKGRCDAT-AATRIKPKSA-N	-1	1	258.342	3.967	50	30		CHEAMM
Cc1cc(N=NCc2ccccc2O)nc2ccccc12	ZINC000004688112	567901800	/nfs/dbraw/zinc/90/18/00/567901800.db2.gz	FBFCGDAMQYXTIH-WOJGMQOQSA-N	-1	1	277.327	3.695	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1[C@H](C)Oc1ccc(CC)cc1	ZINC000002526662	567931148	/nfs/dbraw/zinc/93/11/48/567931148.db2.gz	SISVWVRKVKLMOC-NSHDSACASA-N	-1	1	289.404	3.829	50	30		CHEAMM
CCOc1ccc(/C=C\C(=O)c2ccc([O-])cc2)cc1OC	ZINC000097992938	1129636165	/nfs/dbraw/zinc/63/61/65/1129636165.db2.gz	AZMNFNUSAHWFNK-WMZJFQQLSA-N	-1	1	298.338	3.696	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1[C@H](C)Oc1cccc(Cl)c1	ZINC000002526653	567930418	/nfs/dbraw/zinc/93/04/18/567930418.db2.gz	VRSMSCVGAYKVFE-VIFPVBQESA-N	-1	1	295.795	3.920	50	30		CHEAMM
CCc1ccc(C(C)=NNc2ccccc2C(=O)[O-])cc1	ZINC000004715996	170004040	/nfs/dbraw/zinc/00/40/40/170004040.db2.gz	XVUJOZJSUZSDMH-LDADJPATSA-N	-1	1	282.343	3.783	50	30		CHEAMM
CC(C)(C)C(O)=CC(=O)C(F)(F)C(F)(F)C(F)(F)F	ZINC000004807294	170019977	/nfs/dbraw/zinc/01/99/77/170019977.db2.gz	GCTMXWUUEYFTEL-PLNGDYQASA-N	-1	1	296.182	3.876	50	30		CHEAMM
O=C(/C=C/c1cccc(Cl)c1)c1ccc([O-])cc1	ZINC000005128096	170068643	/nfs/dbraw/zinc/06/86/43/170068643.db2.gz	RRETUMAHWMCIPI-RUDMXATFSA-N	-1	1	258.704	3.942	50	30		CHEAMM
N#CC(=C([O-])c1ccccc1)c1nc2ccccc2s1	ZINC000005772884	170139279	/nfs/dbraw/zinc/13/92/79/170139279.db2.gz	YCMDTQIVYYCSBJ-GFCCVEGCSA-N	-1	1	278.336	3.786	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1-c1csc2c1CC[C@H](C)C2	ZINC000006556256	170212652	/nfs/dbraw/zinc/21/26/52/170212652.db2.gz	AMDCSXGQMORJKP-VIFPVBQESA-N	-1	1	291.445	3.980	50	30		CHEAMM
O=C(/C=C/c1ccnc2ccccc12)c1ccc([O-])cc1	ZINC000008792591	170356033	/nfs/dbraw/zinc/35/60/33/170356033.db2.gz	DMWBPGOSCSNPQG-JXMROGBWSA-N	-1	1	275.307	3.837	50	30	biogenic	CHEAMM
C[C@@H]1Oc2ccccc2C=C1/C=C/C(=O)c1ccc([O-])cc1	ZINC000012895407	566977464	/nfs/dbraw/zinc/97/74/64/566977464.db2.gz	KFWCDKZQGODNOI-YKWSONSWSA-N	-1	1	292.334	3.996	50	30	biogenic	CHEAMM
Cc1cccc(/C=C2\Oc3cc([O-])cc(C)c3C2=O)c1	ZINC000094993410	567125282	/nfs/dbraw/zinc/12/52/82/567125282.db2.gz	KPRARFKCOFLGPA-NVNXTCNLSA-N	-1	1	266.296	3.625	50	30		CHEAMM
[O-]/N=C/c1ccc(-c2ccccc2Br)o1	ZINC000000549941	567833345	/nfs/dbraw/zinc/83/33/45/567833345.db2.gz	UEXUUNIWRDDEPZ-NTUHNPAUSA-N	-1	1	266.094	3.517	50	30		CHEAMM
COc1ccc(Sc2ccccc2C=N[O-])cc1	ZINC000252605850	567930288	/nfs/dbraw/zinc/93/02/88/567930288.db2.gz	GNLVPNPQQFHRPY-UHFFFAOYSA-N	-1	1	259.330	3.655	50	30		CHEAMM
COc1ccc([C@@H](/C(Cl)=N\[O-])c2ccccc2)cc1	ZINC000101314384	567940995	/nfs/dbraw/zinc/94/09/95/567940995.db2.gz	BGBHZWXRIOJFFB-AQTLKONXSA-N	-1	1	275.735	3.854	50	30		CHEAMM
O=C1c2ccc([O-])c(O)c2C/C1=C\c1ccccc1Cl	ZINC000089808223	1129255216	/nfs/dbraw/zinc/25/52/16/1129255216.db2.gz	RZHAXEVXNNMPER-JXMROGBWSA-N	-1	1	286.714	3.574	50	30		CHEAMM
Cc1csc(C(C#N)=C([O-])c2cc(C)n(C3CC3)c2C)n1	ZINC000097048949	230386514	/nfs/dbraw/zinc/38/65/14/230386514.db2.gz	AEVKTXJRULALAF-CQSZACIVSA-N	-1	1	299.399	3.695	50	30		CHEAMM
C=CCn1c(COc2cccc3ccccc32)n[n-]c1=S	ZINC000005817012	170142724	/nfs/dbraw/zinc/14/27/24/170142724.db2.gz	JTKDKYBPLTVNBW-UHFFFAOYSA-N	-1	1	297.383	3.859	50	30		CHEAMM
CCOc1ccc(/C=C/C(=O)c2ccc([O-])cc2)cc1OC	ZINC000006338457	170193424	/nfs/dbraw/zinc/19/34/24/170193424.db2.gz	AZMNFNUSAHWFNK-ONNFQVAWSA-N	-1	1	298.338	3.696	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1[C@@H](C)Oc1ccc(CC)cc1	ZINC000006489944	170206030	/nfs/dbraw/zinc/20/60/30/170206030.db2.gz	SISVWVRKVKLMOC-LLVKDONJSA-N	-1	1	289.404	3.829	50	30		CHEAMM
Cc1cc([O-])cc2c1C(=O)/C(=C/c1ccc(Cl)cc1)O2	ZINC000006757340	170241462	/nfs/dbraw/zinc/24/14/62/170241462.db2.gz	XPTBMGKEWIZVHJ-AUWJEWJLSA-N	-1	1	286.714	3.970	50	30		CHEAMM
CC(C)c1ccc(-c2[nH]c(=S)[n-]c(=O)c2C#N)cc1	ZINC000017917151	567100594	/nfs/dbraw/zinc/10/05/94/567100594.db2.gz	YHCINZDPOKTYIF-UHFFFAOYSA-N	-1	1	271.345	3.507	50	30		CHEAMM
O=C(/C=C/C1=Cc2ccccc2OC1)c1ccc([O-])cc1	ZINC000012893941	567116491	/nfs/dbraw/zinc/11/64/91/567116491.db2.gz	HEZFDHUMCIKJFG-BJMVGYQFSA-N	-1	1	278.307	3.607	50	30	biogenic	CHEAMM
[O-]/N=C/c1ccc(-c2ccc(Br)cc2)o1	ZINC000004502429	567857871	/nfs/dbraw/zinc/85/78/71/567857871.db2.gz	YYEWUCQKHVBSBC-NTUHNPAUSA-N	-1	1	266.094	3.517	50	30		CHEAMM
O=C1c2ccc([O-])cc2CC/C1=C\c1ccccc1	ZINC000058167477	567895592	/nfs/dbraw/zinc/89/55/92/567895592.db2.gz	RLOCYFFTXGLYGZ-GXDHUFHOSA-N	-1	1	250.297	3.605	50	30		CHEAMM
CO[C@@H](/C(=N/[O-])c1ccc(Cl)cc1)c1ccccc1	ZINC000100285450	570266431	/nfs/dbraw/zinc/26/64/31/570266431.db2.gz	GWIGKMUIRGDAEF-PWVLXBNSSA-N	-1	1	275.735	3.906	50	30		CHEAMM
O=C1c2ccc([O-])cc2O/C1=C\c1ccc(Cl)cc1	ZINC000000149770	570357263	/nfs/dbraw/zinc/35/72/63/570357263.db2.gz	BDTDMWIIDULIHT-AUWJEWJLSA-N	-1	1	272.687	3.662	50	30	biogenic	CHEAMM
CCOc1ccc(/C=C\C(=O)c2ccc([O-])cc2)cc1	ZINC000034953956	1123639762	/nfs/dbraw/zinc/63/97/62/1123639762.db2.gz	BDZFTVOWGRMIDN-XGICHPGQSA-N	-1	1	268.312	3.687	50	30		CHEAMM
COc1ccc(OC)c(/C=C/C(=O)c2cc(C)ccc2[O-])c1	ZINC000005549219	170112237	/nfs/dbraw/zinc/11/22/37/170112237.db2.gz	QILNEUAGOJMVCC-VMPITWQZSA-N	-1	1	298.338	3.614	50	30		CHEAMM
C=CCSc1ccccc1[N-]C(=O)c1cc(C)no1	ZINC000036394376	567002003	/nfs/dbraw/zinc/00/20/03/567002003.db2.gz	BCELHFYVBAQFGT-UHFFFAOYSA-N	-1	1	274.345	3.513	50	30		CHEAMM
Cc1sc(N=Cc2ccccc2[O-])c(C#N)c1C	ZINC000254499244	567136673	/nfs/dbraw/zinc/13/66/73/567136673.db2.gz	YTDLXGRSRDVSKQ-UHFFFAOYSA-N	-1	1	256.330	3.693	50	30	aggregator	CHEAMM
N#Cc1c2c(sc1/N=C/c1ccccc1[O-])CCCC2	ZINC000000295788	567926482	/nfs/dbraw/zinc/92/64/82/567926482.db2.gz	BWIYCJPFVIVKTG-VCHYOVAHSA-N	-1	1	282.368	3.955	50	30		CHEAMM
[O-]/N=C/c1ccccc1OCc1ccc(Cl)cc1	ZINC000100891699	567939408	/nfs/dbraw/zinc/93/94/08/567939408.db2.gz	IEIUYVSVIFBNHQ-CXUHLZMHSA-N	-1	1	261.708	3.727	50	30		CHEAMM
O=C1c2ccc([O-])cc2O/C1=C\c1ccccc1Cl	ZINC000000542072	567942662	/nfs/dbraw/zinc/94/26/62/567942662.db2.gz	JRUSQMJYCWZQOD-AUWJEWJLSA-N	-1	1	272.687	3.662	50	30	biogenic	CHEAMM
CC(C)(C)C(O)=CC(=O)C(F)(F)C(F)(F)C(F)(F)F	ZINC000101147854	1128160680	/nfs/dbraw/zinc/16/06/80/1128160680.db2.gz	DCPYXGMLIRLWSP-XQRVVYSFSA-N	-1	1	296.182	3.876	50	30		CHEAMM
Cc1cn2c(/C=C\C(=O)c3ccc([O-])cc3)c(C)nc2s1	ZINC000096930317	185132444	/nfs/dbraw/zinc/13/24/44/185132444.db2.gz	JGRWNJKPYVYEHN-FPLPWBNLSA-N	-1	1	298.367	3.614	50	30		CHEAMM
CCCCOC(=O)c1cccc2c1-c1ccccc1/C2=N\[O-]	ZINC000004899069	170037873	/nfs/dbraw/zinc/03/78/73/170037873.db2.gz	CIBJSUFKVCUGGI-HTXNQAPBSA-N	-1	1	295.338	3.851	50	30		CHEAMM
Cc1ccc(C)c(/C=C/C(=O)c2ccc([O-])cc2)c1	ZINC000005128125	170068894	/nfs/dbraw/zinc/06/88/94/170068894.db2.gz	YVEPXIBUMIQDRR-JXMROGBWSA-N	-1	1	252.313	3.905	50	30		CHEAMM
O=C1c2ccccc2C/C1=C\c1cc(O)c([O-])c(Cl)c1	ZINC000008054077	170316526	/nfs/dbraw/zinc/31/65/26/170316526.db2.gz	WTEHAPNRHXQNDR-VZUCSPMQSA-N	-1	1	286.714	3.574	50	30		CHEAMM
C=CCn1c(COc2ccc(Cl)cc2C)n[n-]c1=S	ZINC000000502603	566899484	/nfs/dbraw/zinc/89/94/84/566899484.db2.gz	NBZQHSIMJLTMAX-UHFFFAOYSA-N	-1	1	295.795	3.668	50	30		CHEAMM
Cc1ccc([O-])c(C(=O)/C=C/c2ccc(F)cc2)c1	ZINC000004279035	567192709	/nfs/dbraw/zinc/19/27/09/567192709.db2.gz	UTFSYLSDUACJQM-WEVVVXLNSA-N	-1	1	256.276	3.736	50	30		CHEAMM
N#Cc1c2c(sc1/N=C/c1ccccc1[O-])CCC2	ZINC000000130792	567819433	/nfs/dbraw/zinc/81/94/33/567819433.db2.gz	VIQITHIKIUQQSE-RQZCQDPDSA-N	-1	1	268.341	3.565	50	30		CHEAMM
Cc1cc(/C=C\C(=O)c2ccc([O-])cc2)cc(C)c1O	ZINC000096766243	185112082	/nfs/dbraw/zinc/11/20/82/185112082.db2.gz	XRIGJTYZFQSPFC-BAQGIRSFSA-N	-1	1	268.312	3.611	50	30		CHEAMM
CCCOc1ccc(/C=C2/Oc3cc([O-])ccc3C2=O)cc1	ZINC000096930451	185131859	/nfs/dbraw/zinc/13/18/59/185131859.db2.gz	CUFHUIVEPYRBIY-LICLKQGHSA-N	-1	1	296.322	3.797	50	30		CHEAMM
C=CCn1c(CNc2cccc(Cl)c2C)n[n-]c1=S	ZINC000002469703	567145620	/nfs/dbraw/zinc/14/56/20/567145620.db2.gz	GCLDEFJGCAMIGA-UHFFFAOYSA-N	-1	1	294.811	3.701	50	30		CHEAMM
N#CC(=C([O-])c1ccc(F)cc1)c1nc2ccccc2s1	ZINC000004183999	567855810	/nfs/dbraw/zinc/85/58/10/567855810.db2.gz	URVURLUGSHDFJT-LBPRGKRZSA-N	-1	1	296.326	3.925	50	30		CHEAMM
CC(C)c1ccc(-c2c(C#N)c(=O)[n-]c3c2CCCC3)cc1	ZINC000041482366	567891251	/nfs/dbraw/zinc/89/12/51/567891251.db2.gz	HURVOFRTVCMSOM-UHFFFAOYSA-N	-1	1	292.382	3.916	50	30		CHEAMM
CCCCOC(=O)c1cccc2c1-c1ccccc1/C2=N/[O-]	ZINC000100177616	567912383	/nfs/dbraw/zinc/91/23/83/567912383.db2.gz	CIBJSUFKVCUGGI-ZPHPHTNESA-N	-1	1	295.338	3.851	50	30		CHEAMM
C=CCn1c(COc2cc(C)ccc2Cl)n[n-]c1=S	ZINC000002522263	567929763	/nfs/dbraw/zinc/92/97/63/567929763.db2.gz	PREAFWKUAPOBKJ-UHFFFAOYSA-N	-1	1	295.795	3.668	50	30		CHEAMM
[O-]N=C(Cc1ccc2ccccc2n1)c1ccccc1	ZINC000252604179	567930250	/nfs/dbraw/zinc/93/02/50/567930250.db2.gz	FXULQSYGYRDCLI-UHFFFAOYSA-N	-1	1	262.312	3.656	50	30		CHEAMM
CCc1ccc(/C=C2\Oc3cc([O-])ccc3C2=O)cc1	ZINC000000541218	567942775	/nfs/dbraw/zinc/94/27/75/567942775.db2.gz	LJRYGGAANNKAPA-SXGWCWSVSA-N	-1	1	266.296	3.571	50	30	biogenic	CHEAMM
O=[P@]([O-])(O)CCCCCCCCCCCCS	ZINC000039337622	570234870	/nfs/dbraw/zinc/23/48/70/570234870.db2.gz	PVIUMTORLYKRJT-UHFFFAOYSA-N	-1	1	282.386	3.995	50	30		CHEAMM
O=C(/C=C\c1ccc(OC(F)F)cc1)c1ccc([O-])cc1	ZINC000033472146	1128533359	/nfs/dbraw/zinc/53/33/59/1128533359.db2.gz	JXLLYTXAASRALG-KMKOMSMNSA-N	-1	1	290.265	3.890	50	30		CHEAMM
CC(C)(c1ccccc1)C1=C([O-])C(=O)c2ccccc2C1=O	ZINC000006293997	170189006	/nfs/dbraw/zinc/18/90/06/170189006.db2.gz	PIVRCERTYIWPIP-UHFFFAOYSA-N	-1	1	292.334	3.856	50	30		CHEAMM
C=CCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1	ZINC000017007831	566897189	/nfs/dbraw/zinc/89/71/89/566897189.db2.gz	ZEPCCVFLTPWQIZ-FLIBITNWSA-N	-1	1	277.370	3.581	50	30		CHEAMM
O=C(/C=C/c1ccc(Cl)cc1)c1ccc([O-])cc1	ZINC000004280704	567192450	/nfs/dbraw/zinc/19/24/50/567192450.db2.gz	OQSNPMDWFJMKLH-XCVCLJGOSA-N	-1	1	258.704	3.942	50	30		CHEAMM
COc1ccc(/C=C/C(=O)c2cc(C)ccc2[O-])cc1	ZINC000004252602	567856408	/nfs/dbraw/zinc/85/64/08/567856408.db2.gz	SPPILPVAQGFXJM-UXBLZVDNSA-N	-1	1	268.312	3.605	50	30		CHEAMM
O=[N+]([O-])c1ccc2c(ccc([O-])c2/C=N/c2ccccn2)c1	ZINC000000499664	567940004	/nfs/dbraw/zinc/94/00/04/567940004.db2.gz	PPZIFLYVOMKFSI-VCHYOVAHSA-N	-1	1	293.282	3.599	50	30		CHEAMM
CSc1ccc(/C=C2\Oc3cc([O-])ccc3C2=O)cc1	ZINC000016976066	1122271121	/nfs/dbraw/zinc/27/11/21/1122271121.db2.gz	SYKRCWMDUPVYNE-NVNXTCNLSA-N	-1	1	284.336	3.730	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1[C@H](C)Oc1ccc(Cl)cc1	ZINC000000163563	566899605	/nfs/dbraw/zinc/89/96/05/566899605.db2.gz	XJJBRAXNGPCVIZ-VIFPVBQESA-N	-1	1	295.795	3.920	50	30		CHEAMM
COc1ccccc1/C=C/C(=O)c1cc(C)ccc1[O-]	ZINC000004037562	566975056	/nfs/dbraw/zinc/97/50/56/566975056.db2.gz	VDPFEWCCQGZHGE-CSKARUKUSA-N	-1	1	268.312	3.605	50	30	biogenic	CHEAMM
N#CC(=C([O-])c1ccc(F)cc1)c1nc2ccccc2s1	ZINC000000351391	567826348	/nfs/dbraw/zinc/82/63/48/567826348.db2.gz	URVURLUGSHDFJT-GFCCVEGCSA-N	-1	1	296.326	3.925	50	30		CHEAMM
O=C(C=C([O-])c1ccc(Cl)cc1)C(F)(F)F	ZINC000100408657	567913204	/nfs/dbraw/zinc/91/32/04/567913204.db2.gz	LJCDFICWKKEBQR-UITAMQMPSA-N	-1	1	250.603	3.527	50	30		CHEAMM
Cc1cc(C)c(C([O-])=CC(=O)C(F)(F)F)c(C)c1	ZINC000100488894	567913290	/nfs/dbraw/zinc/91/32/90/567913290.db2.gz	YUOPRYHQKDDFKZ-WDZFZDKYSA-N	-1	1	258.239	3.799	50	30		CHEAMM
CC(C)[C@H](C)CC1=C([O-])C(=O)c2ccccc2C1=O	ZINC000100685371	567913680	/nfs/dbraw/zinc/91/36/80/567913680.db2.gz	MNTFGPTUJSZCLY-SNVBAGLBSA-N	-1	1	258.317	3.560	50	30		CHEAMM
CC(C)Oc1cccc(CN=Nc2ccccc2C(=O)[O-])c1	ZINC000011905640	570221036	/nfs/dbraw/zinc/22/10/36/570221036.db2.gz	CEMNPFCKYQTCBW-WOJGMQOQSA-N	-1	1	298.342	3.618	50	30		CHEAMM
CCOc1ccc(/C=C/C(=O)c2ccc([O-])cc2)cc1	ZINC000004539024	570224675	/nfs/dbraw/zinc/22/46/75/570224675.db2.gz	BDZFTVOWGRMIDN-LFYBBSHMSA-N	-1	1	268.312	3.687	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1[C@H](C)Oc1ccc(C)cc1C	ZINC000002536772	570271208	/nfs/dbraw/zinc/27/12/08/570271208.db2.gz	UDQYETXTCVTUKW-LBPRGKRZSA-N	-1	1	289.404	3.884	50	30		CHEAMM
CCc1ccc(/C=C2/Oc3cc([O-])ccc3C2=O)cc1	ZINC000033324162	1128499417	/nfs/dbraw/zinc/49/94/17/1128499417.db2.gz	LJRYGGAANNKAPA-CXUHLZMHSA-N	-1	1	266.296	3.571	50	30		CHEAMM
O=C1c2ccc([O-])c(O)c2C/C1=C/c1ccccc1Cl	ZINC000098053031	1129642216	/nfs/dbraw/zinc/64/22/16/1129642216.db2.gz	RZHAXEVXNNMPER-YFHOEESVSA-N	-1	1	286.714	3.574	50	30		CHEAMM
O=C(/C=C/c1ccccc1Cl)c1ccc([O-])cc1	ZINC000004428581	169967666	/nfs/dbraw/zinc/96/76/66/169967666.db2.gz	GTSKIPKSVPFFLB-JXMROGBWSA-N	-1	1	258.704	3.942	50	30		CHEAMM
C=C(C)Cn1c(COc2ccc(Cl)cc2)n[n-]c1=S	ZINC000005685822	170129119	/nfs/dbraw/zinc/12/91/19/170129119.db2.gz	YUWBEGIIMMQAQS-UHFFFAOYSA-N	-1	1	295.795	3.749	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1-c1csc2c1CC[C@@H](C)C2	ZINC000006556191	170212878	/nfs/dbraw/zinc/21/28/78/170212878.db2.gz	AMDCSXGQMORJKP-SECBINFHSA-N	-1	1	291.445	3.980	50	30		CHEAMM
O=C(/C=C\c1cccc(Cl)c1)c1ccc([O-])cc1	ZINC000038143120	174134198	/nfs/dbraw/zinc/13/41/98/174134198.db2.gz	RRETUMAHWMCIPI-WTKPLQERSA-N	-1	1	258.704	3.942	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1-c1cc2ccccc2cc1O	ZINC000005685798	170128843	/nfs/dbraw/zinc/12/88/43/170128843.db2.gz	HIPWOSXSDRYMFG-UHFFFAOYSA-N	-1	1	283.356	3.652	50	30		CHEAMM
CCOc1cc(/C=C\C(=O)c2ccc([O-])cc2)ccc1OC	ZINC000096766234	528200196	/nfs/dbraw/zinc/20/01/96/528200196.db2.gz	UGHJVFDKGIBIRI-WMZJFQQLSA-N	-1	1	298.338	3.696	50	30		CHEAMM
O=C(/C=C/c1ccc(F)cc1F)c1ccc([O-])cc1	ZINC000013002752	567115568	/nfs/dbraw/zinc/11/55/68/567115568.db2.gz	HZMPCLHZHFXPFR-XBXARRHUSA-N	-1	1	260.239	3.567	50	30		CHEAMM
C=CCn1c([C@@H](CCC(C)C)CC(C)(C)O)n[n-]c1=S	ZINC000005789648	170140540	/nfs/dbraw/zinc/14/05/40/170140540.db2.gz	RJWQBXHNZUOUFK-LBPRGKRZSA-N	-1	1	297.468	3.807	50	30		CHEAMM
O=C1C(=O)C(c2ccccc2Cl)=C([O-])c2ccccc21	ZINC000006494008	170206358	/nfs/dbraw/zinc/20/63/58/170206358.db2.gz	WVUMSVKCBDPLOM-UHFFFAOYSA-N	-1	1	284.698	3.688	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1[C@@H](C)Oc1cccc(Cl)c1	ZINC000006525428	170210066	/nfs/dbraw/zinc/21/00/66/170210066.db2.gz	VRSMSCVGAYKVFE-SECBINFHSA-N	-1	1	295.795	3.920	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1C12CC3CC(CC(C3)C1)C2	ZINC000004112618	566888833	/nfs/dbraw/zinc/88/88/33/566888833.db2.gz	OHBBEMCCNREWPO-UHFFFAOYSA-N	-1	1	275.421	3.594	50	30		CHEAMM
C[C@H]1Oc2ccccc2C=C1/C=C/C(=O)c1ccc([O-])cc1	ZINC000012895412	566976123	/nfs/dbraw/zinc/97/61/23/566976123.db2.gz	KFWCDKZQGODNOI-RUNBWSAHSA-N	-1	1	292.334	3.996	50	30	biogenic	CHEAMM
O=C1c2ccc([O-])cc2CC/C1=C/c1ccccc1	ZINC000096315802	567140228	/nfs/dbraw/zinc/14/02/28/567140228.db2.gz	RLOCYFFTXGLYGZ-UVTDQMKNSA-N	-1	1	250.297	3.605	50	30		CHEAMM
COc1ccc(Sc2ccccc2/C=N/[O-])cc1	ZINC000103607714	567915538	/nfs/dbraw/zinc/91/55/38/567915538.db2.gz	GNLVPNPQQFHRPY-XNTDXEJSSA-N	-1	1	259.330	3.655	50	30		CHEAMM
N#Cc1c(=S)[n-]nc(-c2ccccc2)c1-c1ccccc1	ZINC000000068675	1125418148	/nfs/dbraw/zinc/41/81/48/1125418148.db2.gz	MEKUCDLQIOYTBG-UHFFFAOYSA-N	-1	1	289.363	3.971	50	30		CHEAMM
C=CCN([O-])C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000095627586	185016951	/nfs/dbraw/zinc/01/69/51/185016951.db2.gz	ZYPQOAGPJVDZNJ-UHFFFAOYSA-N	-1	1	295.338	3.813	50	30		CHEAMM
C=CCn1c([C@H](CCC(C)C)CC(C)(C)O)n[n-]c1=S	ZINC000005789649	170140530	/nfs/dbraw/zinc/14/05/30/170140530.db2.gz	RJWQBXHNZUOUFK-GFCCVEGCSA-N	-1	1	297.468	3.807	50	30		CHEAMM
Cc1cc([O-])cc2c1C(=O)/C(=C/c1cccc(Cl)c1)O2	ZINC000006661252	170223714	/nfs/dbraw/zinc/22/37/14/170223714.db2.gz	LWPQQWPXDJLEMY-AUWJEWJLSA-N	-1	1	286.714	3.970	50	30		CHEAMM
Cc1cc(/C=N/c2ccc(Cl)cc2[O-])c(C)n1C	ZINC000100206915	567912421	/nfs/dbraw/zinc/91/24/21/567912421.db2.gz	XJMUMBSVRQOEJI-LZYBPNLTSA-N	-1	1	262.740	3.752	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1-c1ccc(C(C)C)cc1	ZINC000002526667	567930234	/nfs/dbraw/zinc/93/02/34/567930234.db2.gz	PNTLJYXWEGOQAV-UHFFFAOYSA-N	-1	1	259.378	3.917	50	30		CHEAMM
Cc1ccc(NC(=O)C([O-])=CC(=O)c2ccccc2)cc1C	ZINC000101355134	567940981	/nfs/dbraw/zinc/94/09/81/567940981.db2.gz	NEXKNDSPDWHFCW-BOPFTXTBSA-N	-1	1	295.338	3.567	50	30		CHEAMM
Cc1ccc(C(=O)/C=C\c2cc(O)c([O-])c(Cl)c2)cc1	ZINC000098053871	1129642306	/nfs/dbraw/zinc/64/23/06/1129642306.db2.gz	BBMJGRZLURKUHQ-DAXSKMNVSA-N	-1	1	288.730	3.956	50	30		CHEAMM
O=C(/C=C\c1ccc(F)c(F)c1)c1ccc([O-])cc1	ZINC000096766227	185112337	/nfs/dbraw/zinc/11/23/37/185112337.db2.gz	WXNYDNZGTWPJEY-WAPJZHGLSA-N	-1	1	260.239	3.567	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1-c1ccc(C)cc1Cl	ZINC000008306602	170329959	/nfs/dbraw/zinc/32/99/59/170329959.db2.gz	LZLJBOBKQPCCCB-UHFFFAOYSA-N	-1	1	265.769	3.756	50	30		CHEAMM
Cn1cc(/C=C2\Oc3cc([O-])ccc3C2=O)c2ccccc21	ZINC000008764837	170354718	/nfs/dbraw/zinc/35/47/18/170354718.db2.gz	FIBUPWAMVDZIAE-IUXPMGMMSA-N	-1	1	291.306	3.500	50	30	biogenic	CHEAMM
O=C(/C=C/c1ccc2ccccc2n1)c1ccc([O-])cc1	ZINC000008792588	170356041	/nfs/dbraw/zinc/35/60/41/170356041.db2.gz	STEKRMLPVTWKTN-FMIVXFBMSA-N	-1	1	275.307	3.837	50	30	biogenic	CHEAMM
CC(C)(Cl)CCC1=C([O-])C(=O)c2ccccc2C1=O	ZINC000004552425	566912402	/nfs/dbraw/zinc/91/24/02/566912402.db2.gz	LCFLGWZKXXTHJO-UHFFFAOYSA-N	-1	1	278.735	3.675	50	30		CHEAMM
COc1ccc(/C=C2\CCc3cc([O-])ccc3C2=O)s1	ZINC000221885862	1131480099	/nfs/dbraw/zinc/48/00/99/1131480099.db2.gz	WUJBOKYXHNZXBF-PKNBQFBNSA-N	-1	1	286.352	3.675	50	30		CHEAMM
C=CCc1cc2c3ccccc3c(=O)oc2c(C)c1[O-]	ZINC000000307652	169604026	/nfs/dbraw/zinc/60/40/26/169604026.db2.gz	AEZCSVUXFDTMOY-UHFFFAOYSA-N	-1	1	266.296	3.689	50	30		CHEAMM
[O-]/N=C/c1cc(Cl)ccc1OCc1ccc(F)cc1	ZINC000006926349	170255643	/nfs/dbraw/zinc/25/56/43/170255643.db2.gz	MDPCPLOZEWVVTE-CAOOACKPSA-N	-1	1	279.698	3.866	50	30		CHEAMM
O=C(C=Cc1ccc(F)cc1)C1=C([O-])c2ccccc2C1=O	ZINC000002272768	567073110	/nfs/dbraw/zinc/07/31/10/567073110.db2.gz	AJIAINSFFLMMPD-JXMROGBWSA-N	-1	1	294.281	3.574	50	30		CHEAMM
COc1ccc([O-])c(C(=O)/C=C/c2ccc(C)cc2)c1	ZINC000032502208	567192095	/nfs/dbraw/zinc/19/20/95/567192095.db2.gz	IVAGZLQFGZGOTC-VQHVLOKHSA-N	-1	1	268.312	3.605	50	30		CHEAMM
[O-]/N=C\c1ccc(-c2ccc(Br)cc2)o1	ZINC000100237479	567935762	/nfs/dbraw/zinc/93/57/62/567935762.db2.gz	YYEWUCQKHVBSBC-QPEQYQDCSA-N	-1	1	266.094	3.517	50	30		CHEAMM
COc1ccc([C@H](/C(Cl)=N\[O-])c2ccccc2)cc1	ZINC000101314380	567940963	/nfs/dbraw/zinc/94/09/63/567940963.db2.gz	BGBHZWXRIOJFFB-DHSYKJLNSA-N	-1	1	275.735	3.854	50	30		CHEAMM
C=CCOc1ccc(/C=C2/Oc3cc([O-])ccc3C2=O)cc1	ZINC000023053397	1124583148	/nfs/dbraw/zinc/58/31/48/1124583148.db2.gz	PIKRIIRWIZZAAL-LICLKQGHSA-N	-1	1	294.306	3.573	50	30		CHEAMM
O=C(/C=C\c1ccc(F)cc1F)c1ccc([O-])cc1	ZINC000097992937	1129636319	/nfs/dbraw/zinc/63/63/19/1129636319.db2.gz	HZMPCLHZHFXPFR-YWEYNIOJSA-N	-1	1	260.239	3.567	50	30		CHEAMM
C=CCOc1ccc(/C=C2\Oc3cc([O-])ccc3C2=O)cc1	ZINC000096930447	185132313	/nfs/dbraw/zinc/13/23/13/185132313.db2.gz	PIKRIIRWIZZAAL-YVLHZVERSA-N	-1	1	294.306	3.573	50	30		CHEAMM
Cc1ccc(C(C)N=Nc2ccc(C(=O)[O-])cc2)cc1	ZINC000004699189	170000970	/nfs/dbraw/zinc/00/09/70/170000970.db2.gz	OASADJUAJSHSLF-ATVHPVEESA-N	-1	1	268.316	3.529	50	30		CHEAMM
O=C(/C=C/c1ccc(F)c(F)c1)c1ccc([O-])cc1	ZINC000007718012	170299028	/nfs/dbraw/zinc/29/90/28/170299028.db2.gz	WXNYDNZGTWPJEY-KRXBUXKQSA-N	-1	1	260.239	3.567	50	30		CHEAMM
CCCCCCCCCS(=O)(=O)[N-]c1cc(C)ccn1	ZINC000008683448	528127707	/nfs/dbraw/zinc/12/77/07/528127707.db2.gz	MLVWJOFMWDPFCX-UHFFFAOYSA-N	-1	1	298.452	3.882	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1[C@@H](C)Oc1ccc(Cl)cc1	ZINC000000163566	570293007	/nfs/dbraw/zinc/29/30/07/570293007.db2.gz	XJJBRAXNGPCVIZ-SECBINFHSA-N	-1	1	295.795	3.920	50	30		CHEAMM
O=C(C=C([O-])c1ccc(Br)cc1)C(F)(F)F	ZINC000018166828	567940119	/nfs/dbraw/zinc/94/01/19/567940119.db2.gz	DZGSHCDYLCYXIT-UITAMQMPSA-N	-1	1	295.054	3.636	50	30		CHEAMM
CCCOc1ccc(/C=C2\Oc3cc([O-])ccc3C2=O)cc1	ZINC000013007446	1127948842	/nfs/dbraw/zinc/94/88/42/1127948842.db2.gz	CUFHUIVEPYRBIY-YVLHZVERSA-N	-1	1	296.322	3.797	50	30		CHEAMM
CCOc1ccc(/C=N/c2cc(Cl)ccc2[O-])c(O)c1	ZINC000000226946	169580164	/nfs/dbraw/zinc/58/01/64/169580164.db2.gz	AWVWENDHOHMHBL-RQZCQDPDSA-N	-1	1	291.734	3.901	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1-c1csc(C)c1CC	ZINC000006519531	170208934	/nfs/dbraw/zinc/20/89/34/170208934.db2.gz	MPJVRRILZIGBDP-UHFFFAOYSA-N	-1	1	265.407	3.726	50	30		CHEAMM
COc1ccc([O-])c(C(=O)/C=C/c2ccc(Cl)cc2)c1	ZINC000006736027	170236352	/nfs/dbraw/zinc/23/63/52/170236352.db2.gz	AOJRQRFPKBBMPX-XBXARRHUSA-N	-1	1	288.730	3.950	50	30		CHEAMM
O=C1c2ccc([O-])cc2O/C1=C\c1ccc2ccccc2n1	ZINC000008792580	170356103	/nfs/dbraw/zinc/35/61/03/170356103.db2.gz	QKLICKFAHNDKHG-MFOYZWKCSA-N	-1	1	289.290	3.557	50	30	biogenic	CHEAMM
Cc1sc(/N=C/c2ccccc2[O-])c(C#N)c1C	ZINC000100032781	570256747	/nfs/dbraw/zinc/25/67/47/570256747.db2.gz	YTDLXGRSRDVSKQ-LZYBPNLTSA-N	-1	1	256.330	3.693	50	30		CHEAMM
O=C1c2ccccc2C(=O)C1=Cc1cc(Cl)ccc1[O-]	ZINC000002561939	567847991	/nfs/dbraw/zinc/84/79/91/567847991.db2.gz	KYYQWLXVJPSHSN-UHFFFAOYSA-N	-1	1	284.698	3.508	50	30		CHEAMM
O=C1c2ccc([O-])cc2O/C1=C\C=C\c1ccccc1	ZINC000012662788	570395535	/nfs/dbraw/zinc/39/55/35/570395535.db2.gz	ZSYCWSICLOFYGZ-GVEAZFNLSA-N	-1	1	264.280	3.565	50	30	biogenic	CHEAMM
Cc1ccc(C)c(/C=C\C(=O)c2ccc([O-])cc2)c1	ZINC000033472152	1128533210	/nfs/dbraw/zinc/53/32/10/1128533210.db2.gz	YVEPXIBUMIQDRR-YFHOEESVSA-N	-1	1	252.313	3.905	50	30		CHEAMM
C=CCn1c(Cc2ccc(OCCC)cc2)n[n-]c1=S	ZINC000002371670	1120267450	/nfs/dbraw/zinc/26/74/50/1120267450.db2.gz	CQBZKMOFLHESDT-UHFFFAOYSA-N	-1	1	289.404	3.506	50	30		CHEAMM
CCCCCCCCCC[C@@H]1N[C@H](C(=O)[O-])CS1	ZINC000043382128	1125393591	/nfs/dbraw/zinc/39/35/91/1125393591.db2.gz	LUMXFYRGPARGCA-QWHCGFSZSA-N	-1	1	273.442	3.633	50	30		CHEAMM
C=CCn1c(CSCc2ccc(F)cc2)n[n-]c1=S	ZINC000005817015	170142995	/nfs/dbraw/zinc/14/29/95/170142995.db2.gz	LZZWKIARADMZHK-UHFFFAOYSA-N	-1	1	295.408	3.699	50	30		CHEAMM
CC(C)Oc1ccccc1CN=Nc1ccccc1C(=O)[O-]	ZINC000254399859	605097598	/nfs/dbraw/zinc/09/75/98/605097598.db2.gz	KHFMMZVRXNXESX-UHFFFAOYSA-N	-1	1	298.342	3.618	50	30		CHEAMM
C=CCOc1ccc(/C=C\C(=O)c2ccc([O-])cc2)cc1	ZINC000096766233	185112290	/nfs/dbraw/zinc/11/22/90/185112290.db2.gz	ZJKQWRPBIQRCFS-XGICHPGQSA-N	-1	1	280.323	3.853	50	30		CHEAMM
CC/C(=N\[O-])c1ccc(OCc2ccccc2)cc1OC	ZINC000004755720	170012957	/nfs/dbraw/zinc/01/29/57/170012957.db2.gz	MIJDHRVUCAISKA-FBMGVBCBSA-N	-1	1	285.343	3.863	50	30		CHEAMM
C=CCOc1ccc(/C=C/C(=O)c2ccc([O-])cc2)cc1	ZINC000006312959	170190191	/nfs/dbraw/zinc/19/01/91/170190191.db2.gz	ZJKQWRPBIQRCFS-LFYBBSHMSA-N	-1	1	280.323	3.853	50	30		CHEAMM
N#Cc1ccc(/N=C/c2cc(Cl)ccc2[O-])cc1	ZINC000040477007	174282747	/nfs/dbraw/zinc/28/27/47/174282747.db2.gz	KUESNUZCWUFCEE-RQZCQDPDSA-N	-1	1	256.692	3.668	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1[C@@H](C)Oc1ccc(C)cc1C	ZINC000015933433	566897982	/nfs/dbraw/zinc/89/79/82/566897982.db2.gz	UDQYETXTCVTUKW-GFCCVEGCSA-N	-1	1	289.404	3.884	50	30		CHEAMM
N#Cc1c(/N=C\c2ccc(O)cc2[O-])sc2c1CCCC2	ZINC000016669645	566984242	/nfs/dbraw/zinc/98/42/42/566984242.db2.gz	XSVDVICOKJCXSF-NVMNQCDNSA-N	-1	1	298.367	3.660	50	30		CHEAMM
CCCc1cc(=O)[n-]c(S[C@H](C)c2ccc(C#N)cc2)n1	ZINC000170630790	567015244	/nfs/dbraw/zinc/01/52/44/567015244.db2.gz	BQMLSACTDXTFQD-LLVKDONJSA-N	-1	1	299.399	3.860	50	30		CHEAMM
C=CCOc1cccc(C=C2SC(=S)[N-]C2=O)c1	ZINC000002999584	567158503	/nfs/dbraw/zinc/15/85/03/567158503.db2.gz	RLHPIBCEINBSOF-DHZHZOJOSA-N	-1	1	277.370	3.581	50	30		CHEAMM
COc1ccc(/C=C/C(=O)c2cc(C)ccc2[O-])c(OC)c1	ZINC000004252589	567193023	/nfs/dbraw/zinc/19/30/23/567193023.db2.gz	GBECLVFJNGNKHY-RMKNXTFCSA-N	-1	1	298.338	3.614	50	30	biogenic	CHEAMM
C=CCn1c(=O)c(-c2ccccc2)c([O-])c2ccccc21	ZINC000100672019	567928386	/nfs/dbraw/zinc/92/83/86/567928386.db2.gz	YWWXWLRUZYYONF-UHFFFAOYSA-N	-1	1	277.323	3.560	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1[C@H](C)Oc1ccc(C)c(C)c1	ZINC000002526665	567930239	/nfs/dbraw/zinc/93/02/39/567930239.db2.gz	SNSGXEXHULQKRB-LBPRGKRZSA-N	-1	1	289.404	3.884	50	30		CHEAMM
C=CCn1c(Cc2c(C)[nH]c3ccccc32)n[n-]c1=S	ZINC000000476230	570369703	/nfs/dbraw/zinc/36/97/03/570369703.db2.gz	FWXTZMOAIANYMQ-UHFFFAOYSA-N	-1	1	284.388	3.507	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1[C@@H](C)Oc1ccc(C)cc1	ZINC000006400938	170198351	/nfs/dbraw/zinc/19/83/51/170198351.db2.gz	FPSUYMFRUVLWKW-LLVKDONJSA-N	-1	1	275.377	3.575	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1[C@@H](C)Oc1ccc(C)c(C)c1	ZINC000006788750	170243972	/nfs/dbraw/zinc/24/39/72/170243972.db2.gz	SNSGXEXHULQKRB-GFCCVEGCSA-N	-1	1	289.404	3.884	50	30		CHEAMM
CCCc1cc(=O)[n-]c(S[C@@H](C)c2ccc(C#N)cc2)n1	ZINC000170630788	567015900	/nfs/dbraw/zinc/01/59/00/567015900.db2.gz	BQMLSACTDXTFQD-NSHDSACASA-N	-1	1	299.399	3.860	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1[C@H](C)Oc1cc(C)cc(C)c1	ZINC000002526638	567930960	/nfs/dbraw/zinc/93/09/60/567930960.db2.gz	UUFKAPQFGWNOPJ-LBPRGKRZSA-N	-1	1	289.404	3.884	50	30		CHEAMM
COc1ccc(/C=C\C(=O)c2ccc([O-])cc2)cc1C	ZINC000096931554	185131821	/nfs/dbraw/zinc/13/18/21/185131821.db2.gz	BKHMMJLMRWLEDY-OQFOIZHKSA-N	-1	1	268.312	3.605	50	30		CHEAMM
Cc1ccc([O-])c(C(=O)/C=C/c2ccccc2F)c1	ZINC000004898640	170037724	/nfs/dbraw/zinc/03/77/24/170037724.db2.gz	QUHVQSWCEFWVCW-VQHVLOKHSA-N	-1	1	256.276	3.736	50	30		CHEAMM
C=CCn1c(CCSCc2ccccc2)n[n-]c1=S	ZINC000013152839	527319274	/nfs/dbraw/zinc/31/92/74/527319274.db2.gz	JDSDZCCZMGTYQG-UHFFFAOYSA-N	-1	1	291.445	3.603	50	30		CHEAMM
C=CCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1	ZINC000002536804	567930614	/nfs/dbraw/zinc/93/06/14/567930614.db2.gz	ZEPCCVFLTPWQIZ-DHZHZOJOSA-N	-1	1	277.370	3.581	50	30		CHEAMM
COc1ccc(/C=C/C(=O)c2cc(C)ccc2[O-])cc1OC	ZINC000004252590	567193029	/nfs/dbraw/zinc/19/30/29/567193029.db2.gz	JYFHBDZEZQMBMA-VMPITWQZSA-N	-1	1	298.338	3.614	50	30		CHEAMM
COc1ccc(/C=C/C(=O)c2ccc([O-])cc2C)cc1	ZINC000004252604	567856347	/nfs/dbraw/zinc/85/63/47/567856347.db2.gz	AJFTWGKYXHISKT-BJMVGYQFSA-N	-1	1	268.312	3.605	50	30	biogenic,in-vitro	CHEAMM
O=C1C(=O)C(c2ccc(Cl)cc2)=C([O-])c2ccccc21	ZINC000000434158	567887529	/nfs/dbraw/zinc/88/75/29/567887529.db2.gz	HWRVFGNFROHXLI-UHFFFAOYSA-N	-1	1	284.698	3.688	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1[C@H](C)Oc1ccc(C)cc1	ZINC000002526632	567930830	/nfs/dbraw/zinc/93/08/30/567930830.db2.gz	FPSUYMFRUVLWKW-NSHDSACASA-N	-1	1	275.377	3.575	50	30		CHEAMM
CO[C@H](/C(=N/[O-])c1ccc(Cl)cc1)c1ccccc1	ZINC000100285452	570266408	/nfs/dbraw/zinc/26/64/08/570266408.db2.gz	GWIGKMUIRGDAEF-JEFCNZTNSA-N	-1	1	275.735	3.906	50	30		CHEAMM
C=C(C)Cn1c(=S)[n-]nc1-c1ccc(Cl)cc1	ZINC000005685826	170128738	/nfs/dbraw/zinc/12/87/38/170128738.db2.gz	ZISYSPXIXWDRGX-UHFFFAOYSA-N	-1	1	265.769	3.837	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1-c1cc2ccccc2o1	ZINC000005817019	170142811	/nfs/dbraw/zinc/14/28/11/170142811.db2.gz	MDGXAVBJFYFPGC-UHFFFAOYSA-N	-1	1	257.318	3.540	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1-c1cc2cccc(OC)c2o1	ZINC000005911511	170154556	/nfs/dbraw/zinc/15/45/56/170154556.db2.gz	AZDGWWHAXYSGLB-UHFFFAOYSA-N	-1	1	287.344	3.548	50	30		CHEAMM
Cc1ccc(NC(=CC(=O)c2ccc(C)cc2)C(=O)[O-])cc1	ZINC000020166515	171040856	/nfs/dbraw/zinc/04/08/56/171040856.db2.gz	GTSADCUYSDRVEW-WJDWOHSUSA-N	-1	1	295.338	3.567	50	30		CHEAMM
O=C(/C=C\c1cc(F)ccc1F)c1ccc([O-])cc1	ZINC000038143124	174134266	/nfs/dbraw/zinc/13/42/66/174134266.db2.gz	XUKBABOKBOKKPA-BAQGIRSFSA-N	-1	1	260.239	3.567	50	30		CHEAMM
CCCCCCCCCc1c(O)nc(SC)[n-]c1=O	ZINC000008385505	520031764	/nfs/dbraw/zinc/03/17/64/520031764.db2.gz	HCOAAEXGEXXDLJ-UHFFFAOYSA-N	-1	1	284.425	3.903	50	30		CHEAMM
O=C(/C=C\c1ccccc1Cl)c1ccc([O-])cc1	ZINC000015924504	567871727	/nfs/dbraw/zinc/87/17/27/567871727.db2.gz	GTSKIPKSVPFFLB-YFHOEESVSA-N	-1	1	258.704	3.942	50	30		CHEAMM
O=C(C=C([O-])c1cccc(Br)c1)C(F)(F)F	ZINC000100244406	567912507	/nfs/dbraw/zinc/91/25/07/567912507.db2.gz	XDYFRFMETLXJFN-WEVVVXLNSA-N	-1	1	295.054	3.636	50	30		CHEAMM
Cc1cn2c(/C=C/C(=O)c3ccc([O-])cc3)c(C)nc2s1	ZINC000012541269	1127894958	/nfs/dbraw/zinc/89/49/58/1127894958.db2.gz	JGRWNJKPYVYEHN-BQYQJAHWSA-N	-1	1	298.367	3.614	50	30		CHEAMM
Cc1cc(/C=C/C(=O)c2ccc([O-])cc2)cc(C)c1O	ZINC000016405699	1119851095	/nfs/dbraw/zinc/85/10/95/1119851095.db2.gz	XRIGJTYZFQSPFC-FPYGCLRLSA-N	-1	1	268.312	3.611	50	30		CHEAMM
CCCCCCCCCC[C@H]1N[C@H](C(=O)[O-])CS1	ZINC000043382129	1125393569	/nfs/dbraw/zinc/39/35/69/1125393569.db2.gz	LUMXFYRGPARGCA-STQMWFEESA-N	-1	1	273.442	3.633	50	30		CHEAMM
C=CCOc1cccc(/C=C2\Oc3cc([O-])ccc3C2=O)c1	ZINC000096930460	185132163	/nfs/dbraw/zinc/13/21/63/185132163.db2.gz	ALGDTZJFOIUPRT-YVLHZVERSA-N	-1	1	294.306	3.573	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1-c1cccc2ccccc21	ZINC000005817021	170143164	/nfs/dbraw/zinc/14/31/64/170143164.db2.gz	YEQVAAACMIBHGZ-UHFFFAOYSA-N	-1	1	267.357	3.947	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1-c1ccc2[nH]c(C)c(C)c2c1	ZINC000008578825	170341268	/nfs/dbraw/zinc/34/12/68/170341268.db2.gz	UVDNXJZOYWXFEU-UHFFFAOYSA-N	-1	1	284.388	3.892	50	30		CHEAMM
Cc1[n-]c2ccccc2c(=O)c1C(=O)C=Cc1ccccc1	ZINC000009046080	170362095	/nfs/dbraw/zinc/36/20/95/170362095.db2.gz	GLMXCYNQAMJMGO-VAWYXSNFSA-N	-1	1	289.334	3.733	50	30	biogenic	CHEAMM
O=C(/C=C/c1ccccc1OC(F)F)c1ccc([O-])cc1	ZINC000005128086	527637195	/nfs/dbraw/zinc/63/71/95/527637195.db2.gz	LTRTUNXINRJKRW-JXMROGBWSA-N	-1	1	290.265	3.890	50	30		CHEAMM
CC(=NNc1ccccc1C(=O)[O-])c1ccc(Cl)cc1	ZINC000003909170	566844636	/nfs/dbraw/zinc/84/46/36/566844636.db2.gz	RRANOFLKQABFFF-YVLHZVERSA-N	-1	1	288.734	3.874	50	30		CHEAMM
CCC(=O)C1=C([O-])[C@H](c2ccccc2)C(C)(C)CC1=O	ZINC000004025273	567184458	/nfs/dbraw/zinc/18/44/58/567184458.db2.gz	YHGZEZKUEMFPNZ-HNNXBMFYSA-N	-1	1	272.344	3.560	50	30		CHEAMM
CCC(=O)C1=C([O-])CC(C)(C)[C@@H](c2ccccc2)C1=O	ZINC000004025273	567184462	/nfs/dbraw/zinc/18/44/62/567184462.db2.gz	YHGZEZKUEMFPNZ-HNNXBMFYSA-N	-1	1	272.344	3.560	50	30		CHEAMM
CCCCCCCc1c([O-])[nH]c2ccccc2c1=O	ZINC000002027857	567844158	/nfs/dbraw/zinc/84/41/58/567844158.db2.gz	NPJSBHRVMHKFAJ-UHFFFAOYSA-N	-1	1	259.349	3.747	50	30		CHEAMM
CCCCCCCc1c([O-])c2ccccc2[nH]c1=O	ZINC000002027857	567844159	/nfs/dbraw/zinc/84/41/59/567844159.db2.gz	NPJSBHRVMHKFAJ-UHFFFAOYSA-N	-1	1	259.349	3.747	50	30		CHEAMM
Cc1cc(-c2ccc(Cl)cc2Cl)c(C#N)c(=O)[n-]1	ZINC000013639029	567893247	/nfs/dbraw/zinc/89/32/47/567893247.db2.gz	RHPYWFJFFJOGQW-UHFFFAOYSA-N	-1	1	279.126	3.529	50	30		CHEAMM
O=C1c2ccc([O-])cc2O/C1=C\c1cc2ccccc2o1	ZINC000011764828	567928451	/nfs/dbraw/zinc/92/84/51/567928451.db2.gz	OYJRPGCTFWLFIT-SXGWCWSVSA-N	-1	1	278.263	3.755	50	30	biogenic	CHEAMM
C=CCOc1cccc(/C=C2/Oc3cc([O-])ccc3C2=O)c1	ZINC000036398598	1128418156	/nfs/dbraw/zinc/41/81/56/1128418156.db2.gz	ALGDTZJFOIUPRT-LICLKQGHSA-N	-1	1	294.306	3.573	50	30		CHEAMM
Cc1ccc(C(=O)/C=C/c2cc(O)c([O-])c(Cl)c2)cc1	ZINC000015553938	1121704675	/nfs/dbraw/zinc/70/46/75/1121704675.db2.gz	BBMJGRZLURKUHQ-QPJJXVBHSA-N	-1	1	288.730	3.956	50	30		CHEAMM
N#Cc1c2c(sc1N=Cc1ccccc1[O-])CCCC2	ZINC000254748469	1129708780	/nfs/dbraw/zinc/70/87/80/1129708780.db2.gz	BWIYCJPFVIVKTG-UHFFFAOYSA-N	-1	1	282.368	3.955	50	30		CHEAMM
O=C(/C=C/c1c(Cl)nc2ccccn12)c1ccc([O-])cc1	ZINC000007785141	170302667	/nfs/dbraw/zinc/30/26/67/170302667.db2.gz	ARVKRVHUCMKUKV-CMDGGOBGSA-N	-1	1	298.729	3.589	50	30		CHEAMM
O=C1c2ccc([O-])cc2O/C1=C\c1ccnc2ccccc12	ZINC000008792479	170355883	/nfs/dbraw/zinc/35/58/83/170355883.db2.gz	OEDNZAYZPQLHRI-MFOYZWKCSA-N	-1	1	289.290	3.557	50	30	biogenic	CHEAMM
C=CCn1c(=S)[n-]nc1-c1ccc(OCC(C)C)cc1	ZINC000001299337	527287250	/nfs/dbraw/zinc/28/72/50/527287250.db2.gz	FHUUEANBWIPYCU-UHFFFAOYSA-N	-1	1	289.404	3.828	50	30		CHEAMM
C=CCn1c([C@@H](C)Oc2ccc(F)cc2F)n[n-]c1=S	ZINC000013321197	570340171	/nfs/dbraw/zinc/34/01/71/570340171.db2.gz	AIAPXESGIAPXLF-MRVPVSSYSA-N	-1	1	297.330	3.545	50	30		CHEAMM
N#CC(=C([O-])c1ccccc1)c1nc2ccccc2s1	ZINC000005772885	170139271	/nfs/dbraw/zinc/13/92/71/170139271.db2.gz	YCMDTQIVYYCSBJ-LBPRGKRZSA-N	-1	1	278.336	3.786	50	30		CHEAMM
O=C(CCC1CCCCC1)Nc1n[n-]c(C(F)(F)F)n1	ZINC000036744309	567005679	/nfs/dbraw/zinc/00/56/79/567005679.db2.gz	BLXFWLFGKFGELH-UHFFFAOYSA-N	-1	1	290.289	3.772	50	30		CHEAMM
C=CCn1c(=S)[n-]nc1-c1csc(CCC)c1	ZINC000002569130	567931002	/nfs/dbraw/zinc/93/10/02/567931002.db2.gz	XGDMERZSTQDRGP-UHFFFAOYSA-N	-1	1	265.407	3.808	50	30		CHEAMM
O=C1c2ccc([O-])cc2O/C1=C\c1cccc(Cl)c1	ZINC000000543184	567942713	/nfs/dbraw/zinc/94/27/13/567942713.db2.gz	CVYVPSFTNGZDMR-AUWJEWJLSA-N	-1	1	272.687	3.662	50	30	biogenic	CHEAMM