smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)o1	ZINC000000682046	553754399	/nfs/dbraw/zinc/75/43/99/553754399.db2.gz	UDZLOHSTKQOKOE-LFIBNONCSA-N	-1	1	466.902	4.438	50	10		JICAMM
CCN(CC)c1ccc(C=C2C(=O)[N-]C(=S)NC2=O)c(OCc2ccc(Cl)cc2Cl)c1	ZINC000000727030	553774560	/nfs/dbraw/zinc/77/45/60/553774560.db2.gz	NHWJRVFECDXKMK-UHFFFAOYSA-N	-1	1	478.401	4.333	50	10		JICAMM
O=C1[N-]C(=S)N(Cc2ccccc2)C(=O)C1=CNCCC(c1ccccc1)c1ccccc1	ZINC000002207663	554093485	/nfs/dbraw/zinc/09/34/85/554093485.db2.gz	IWFIPBSUPFIDSU-HKOYGPOVSA-N	-1	1	455.583	4.126	50	10		JICAMM
Cc1ccccc1N1C(=O)/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C(=O)NC1=S	ZINC000002301875	554139687	/nfs/dbraw/zinc/13/96/87/554139687.db2.gz	DSYDHTCEVHUCPE-KGENOOAVSA-N	-1	1	472.522	4.104	50	10		JICAMM
COCCN1C(=O)/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C(=O)[N-]C1=S	ZINC000006288645	554527431	/nfs/dbraw/zinc/52/74/31/554527431.db2.gz	HABIWRZTZHOUSE-GZTJUZNOSA-N	-1	1	488.396	4.270	50	10		JICAMM
Cc1ccc(C)n1-c1ccc2c(c1)C[C@]1(C(=O)[N-]C(=O)N(C(C)(C)C)C1=O)[C@H]1CCCCCN21	ZINC000009433985	555204265	/nfs/dbraw/zinc/20/42/65/555204265.db2.gz	COLCZDMTKRNJNS-AJTFRIOCSA-N	-1	1	462.594	4.263	50	10		JICAMM
Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000015219201	555884784	/nfs/dbraw/zinc/88/47/84/555884784.db2.gz	GBCIPMIVMIAZCM-QNGOZBTKSA-N	-1	1	458.971	4.233	50	10		JICAMM
O=C1C[C@@H](c2cc3ccccc3[nH]c2=O)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1	ZINC000096115256	569734271	/nfs/dbraw/zinc/73/42/71/569734271.db2.gz	XVHRLCZLFGPTGZ-HNNXBMFYSA-N	-1	1	467.433	4.154	50	10	biogenic	JICAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc([O-])c1-3)[C@@H](C1=Cc3ccccc3OC1)CC(=O)O2	ZINC000096221844	569739269	/nfs/dbraw/zinc/73/92/69/569739269.db2.gz	OVTMIOSDCAPCSN-MRXNPFEDSA-N	-1	1	470.433	4.446	50	10	biogenic	JICAMM
Cc1ccc(S(=O)(=O)[N-]N2C(=O)c3ccccc3N[C@@H]2c2cc(Cl)cc(Cl)c2O)cc1	ZINC000001033159	194006264	/nfs/dbraw/zinc/00/62/64/194006264.db2.gz	WEAKQHIQAPVOTR-FQEVSTJZSA-N	-1	1	478.357	4.467	50	10		JICAMM
Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1C	ZINC000000980458	553890738	/nfs/dbraw/zinc/89/07/38/553890738.db2.gz	YZLIIAQAQBBQFN-PDGQHHTCSA-N	-1	1	477.517	4.071	50	10		JICAMM
C[C@@H](Sc1cc(NS(=O)(=O)c2cccc3cccnc32)c2ccccc2c1O)C(=O)[O-]	ZINC000008870863	554765698	/nfs/dbraw/zinc/76/56/98/554765698.db2.gz	MPQXNCLNKVMRMP-CYBMUJFWSA-N	-1	1	454.529	4.460	50	10		JICAMM
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O	ZINC000018021093	556277241	/nfs/dbraw/zinc/27/72/41/556277241.db2.gz	LHBFCERPQKIWCE-PCJMVEANSA-N	-1	1	483.347	4.002	50	10		JICAMM
O=C1C[C@H](c2coc3ccccc3c2=O)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1	ZINC000096113913	569733008	/nfs/dbraw/zinc/73/30/08/569733008.db2.gz	FAGYRKURRITTCW-OAHLLOKOSA-N	-1	1	468.417	4.419	50	10	biogenic	JICAMM
COc1ccc2occ([C@@H]3CC(=O)Oc4c(O)c(=O)c5c([O-])cc(-c6ccccc6)oc-5c43)c(=O)c2c1	ZINC000096114276	569733327	/nfs/dbraw/zinc/73/33/27/569733327.db2.gz	MUYHCGYDOWMTBU-HNNXBMFYSA-N	-1	1	498.443	4.427	50	10	biogenic	JICAMM
Cc1cc(C)nc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@@H](c2ccc(C(=O)[O-])cc2)N3)n1	ZINC000217684907	569881080	/nfs/dbraw/zinc/88/10/80/569881080.db2.gz	RQSGQRPIYBTUCZ-TXTKFYIRSA-N	-1	1	476.558	4.419	50	10		JICAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(OCc2ccc3ccccc3c2)c(Br)c1	ZINC000001198719	194068383	/nfs/dbraw/zinc/06/83/83/194068383.db2.gz	NTJHBEWNRJYXNZ-UHFFFAOYSA-N	-1	1	467.344	4.096	50	10		JICAMM
O=C1[N-]C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)C(=O)N1	ZINC000001191463	194065820	/nfs/dbraw/zinc/06/58/20/194065820.db2.gz	CMGXTGAVNZSKID-UHFFFAOYSA-N	-1	1	470.106	4.084	50	10		JICAMM
O=C1[N-]C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)C(=O)N1	ZINC000001191463	194065821	/nfs/dbraw/zinc/06/58/21/194065821.db2.gz	CMGXTGAVNZSKID-UHFFFAOYSA-N	-1	1	470.106	4.084	50	10		JICAMM
CC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000016160777	520894289	/nfs/dbraw/zinc/89/42/89/520894289.db2.gz	UOCCPSIYQWVIGQ-PDGQHHTCSA-N	-1	1	473.967	4.316	50	10		JICAMM
O=C1[N-]C(=S)NC(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	ZINC000002829677	554367731	/nfs/dbraw/zinc/36/77/31/554367731.db2.gz	WTVAJTUJFSMWMV-UHFFFAOYSA-N	-1	1	485.481	4.462	50	10		JICAMM
O=C1[N-]C(=S)NC(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	ZINC000002829677	554367735	/nfs/dbraw/zinc/36/77/35/554367735.db2.gz	WTVAJTUJFSMWMV-UHFFFAOYSA-N	-1	1	485.481	4.462	50	10		JICAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	ZINC000002829677	554367740	/nfs/dbraw/zinc/36/77/40/554367740.db2.gz	WTVAJTUJFSMWMV-UHFFFAOYSA-N	-1	1	485.481	4.462	50	10		JICAMM
Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	ZINC000009311850	555088247	/nfs/dbraw/zinc/08/82/47/555088247.db2.gz	MUJAIIFITHTWIM-UHFFFAOYSA-N	-1	1	459.615	4.476	50	10		JICAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc([O-])c1-3)[C@H](c1coc3ccccc3c1=O)CC(=O)O2	ZINC000096116099	569735095	/nfs/dbraw/zinc/73/50/95/569735095.db2.gz	RTYGDKSOTNTLHR-AWEZNQCLSA-N	-1	1	484.416	4.124	50	10	biogenic	JICAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@H](c1ccc3ncccc3c1)CC(=O)O2	ZINC000096221513	569738968	/nfs/dbraw/zinc/73/89/68/569738968.db2.gz	PILDSYOCEYZKTN-HNNXBMFYSA-N	-1	1	483.432	4.272	50	10	biogenic	JICAMM
O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3[O-])[C@@H]2C(=O)N1c1ccc(Cl)cc1	ZINC000102724729	569817786	/nfs/dbraw/zinc/81/77/86/569817786.db2.gz	HXJXFNLBXYUKAK-PCCBWWKXSA-N	-1	1	465.849	4.005	50	10		JICAMM
O=C1C[C@H](c2ccc3c(c2)OCCO3)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1	ZINC000096115514	129968239	/nfs/dbraw/zinc/96/82/39/129968239.db2.gz	SYFWJDDMJBREQK-OAHLLOKOSA-N	-1	1	458.422	4.083	50	10	biogenic	JICAMM
Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1ccc(Br)c2ccccc21	ZINC000016266386	526091097	/nfs/dbraw/zinc/09/10/97/526091097.db2.gz	PKIUBSSYGUIDMZ-GZTJUZNOSA-N	-1	1	468.376	4.266	50	10		JICAMM
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(Cl)c([O-])c(Cl)c1	ZINC000016427937	527055867	/nfs/dbraw/zinc/05/58/67/527055867.db2.gz	MVQFJQDGKRYSEU-VZUCSPMQSA-N	-1	1	472.147	4.293	50	10		JICAMM
Cc1cc(C=C2C(=O)[N-]C(=S)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(C)c(Cl)c1	ZINC000000622476	553711758	/nfs/dbraw/zinc/71/17/58/553711758.db2.gz	ZVIHCYQOEKNTOB-GRSHGNNSSA-N	-1	1	453.951	4.476	50	10		JICAMM
CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc([N+](=O)[O-])c1O	ZINC000001178065	553926989	/nfs/dbraw/zinc/92/69/89/553926989.db2.gz	RZMZHPPEZHADQE-WZUFQYTHSA-N	-1	1	499.785	4.038	50	10		JICAMM
CCCCCCN1C(=O)/C(=C/c2c(C)c3cc4c5c(c3oc2=O)CCCN5CCC4)C(=O)[N-]C1=S	ZINC000008964858	554839046	/nfs/dbraw/zinc/83/90/46/554839046.db2.gz	UGYFZLFCUWBMQL-RCCKNPSSSA-N	-1	1	493.629	4.007	50	10	biogenic	JICAMM
Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(F)c(Cl)c3)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1	ZINC000012363193	555958874	/nfs/dbraw/zinc/95/88/74/555958874.db2.gz	NLLSTAVCSLOOPA-VCHYOVAHSA-N	-1	1	497.935	4.416	50	10		JICAMM
COc1cc([C@@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc(OC)c1OC	ZINC000096115586	569734515	/nfs/dbraw/zinc/73/45/15/569734515.db2.gz	CKLCLOBIRGAOTC-HNNXBMFYSA-N	-1	1	490.464	4.338	50	10	biogenic	JICAMM
COC(=O)C[C@@H]1c2c(nc3sccn32)Oc2cc(=O)c3c([O-])cc(-c4ccc(O)c(O)c4)oc-3c21	ZINC000096220950	569738630	/nfs/dbraw/zinc/73/86/30/569738630.db2.gz	OTOKYHPOJGLBIC-NSHDSACASA-N	-1	1	492.465	4.087	50	10	biogenic	JICAMM
COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1Cl	ZINC000096221547	569739129	/nfs/dbraw/zinc/73/91/29/569739129.db2.gz	BFCZKRFEAKKDAU-LBPRGKRZSA-N	-1	1	496.855	4.385	50	10	biogenic	JICAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@H](c1cc(F)c(F)c(F)c1)CC(=O)O2	ZINC000096221814	569739255	/nfs/dbraw/zinc/73/92/55/569739255.db2.gz	IPIUIUDSXCLDIN-JTQLQIEISA-N	-1	1	486.354	4.141	50	10	biogenic	JICAMM
Cc1cc(C)nc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@@H](c2ccc(C(=O)[O-])cc2)N3)n1	ZINC000217684822	569881086	/nfs/dbraw/zinc/88/10/86/569881086.db2.gz	RQSGQRPIYBTUCZ-ZRCGQRJVSA-N	-1	1	476.558	4.419	50	10		JICAMM
Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1	ZINC000002968767	194186604	/nfs/dbraw/zinc/18/66/04/194186604.db2.gz	FOPOSXIYFISPTP-LICLKQGHSA-N	-1	1	497.935	4.416	50	10		JICAMM
COCCCn1c(SCc2cc(=O)oc3cc([O-])c(O)cc23)nnc1-c1ccc(Cl)cc1	ZINC000003358176	194298924	/nfs/dbraw/zinc/29/89/24/194298924.db2.gz	OUGCCGZXTXWMOT-UHFFFAOYSA-N	-1	1	473.938	4.445	50	10		JICAMM
Cc1cc(C)nc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccc(C(=O)[O-])cc2)N3)n1	ZINC000012446229	524591060	/nfs/dbraw/zinc/59/10/60/524591060.db2.gz	RQSGQRPIYBTUCZ-QTEQDKRBSA-N	-1	1	476.558	4.419	50	10		JICAMM
O=C1C[C@@H](c2coc3ccccc3c2=O)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1	ZINC000096113912	569733065	/nfs/dbraw/zinc/73/30/65/569733065.db2.gz	FAGYRKURRITTCW-HNNXBMFYSA-N	-1	1	468.417	4.419	50	10	biogenic	JICAMM
COc1cc([C@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc2c1OCO2	ZINC000096114039	569733138	/nfs/dbraw/zinc/73/31/38/569733138.db2.gz	CIFXJZXSCLYNOF-CQSZACIVSA-N	-1	1	474.421	4.050	50	10	biogenic	JICAMM
COc1ccc(C(=O)c2coc3ccc([O-])c(CN4CCN(C(=O)c5ccccc5)CC4)c23)cc1	ZINC000218465740	569883380	/nfs/dbraw/zinc/88/33/80/569883380.db2.gz	VPPHUBBBIIVVQZ-UHFFFAOYSA-N	-1	1	470.525	4.336	50	10		JICAMM
CCN(Cc1ccccc1)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2cccnc2)cc1	ZINC000238937075	570048113	/nfs/dbraw/zinc/04/81/13/570048113.db2.gz	TYDUPYDEJLIJOE-OTNCWRBYSA-N	-1	1	498.505	4.212	50	10		JICAMM
COc1ccccc1C(=O)Oc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)C2=C1SC(=S)[N-]C1=O	ZINC000012631220	195063578	/nfs/dbraw/zinc/06/35/78/195063578.db2.gz	WQUFYZTWNMMDRC-ZZEZOPTASA-N	-1	1	492.578	4.316	50	10		JICAMM
Cc1cc(C)nc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@H](c2ccc(C(=O)[O-])cc2)N3)n1	ZINC000012446233	524591605	/nfs/dbraw/zinc/59/16/05/524591605.db2.gz	RQSGQRPIYBTUCZ-VIZSFHNOSA-N	-1	1	476.558	4.419	50	10		JICAMM
Cc1cccc(N2C(=O)/C(=C/c3ccccc3OCc3ccc(C(=O)[O-])cc3)C(=O)NC2=S)c1	ZINC000002735662	554319223	/nfs/dbraw/zinc/31/92/23/554319223.db2.gz	YLAMHOYEPAPBLC-KGENOOAVSA-N	-1	1	472.522	4.104	50	10		JICAMM
Cc1oc2c(ccc([O-])c2C[N@H+]2CCC[C@@H]2C(=O)[O-])c(=O)c1Oc1ccccc1Br	ZINC000008996076	554856681	/nfs/dbraw/zinc/85/66/81/554856681.db2.gz	LEMOIJJBFSLQAV-MRXNPFEDSA-N	-1	1	474.307	4.411	50	10	biogenic	JICAMM
COc1cccc(OCCn2cc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)c3ccccc32)c1	ZINC000009730830	555466754	/nfs/dbraw/zinc/46/67/54/555466754.db2.gz	ACFOJVZLAYCVCD-LFVJCYFKSA-N	-1	1	453.498	4.190	50	10		JICAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(I)c1OC(=O)c1ccccc1	ZINC000015768751	555987386	/nfs/dbraw/zinc/98/73/86/555987386.db2.gz	QUOAVFDFMFBRDI-ZROIWOOFSA-N	-1	1	497.335	4.008	50	10		JICAMM
CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2cc(F)ccc2F)N2CCc3ccccc32)cc1	ZINC000016914696	556179082	/nfs/dbraw/zinc/17/90/82/556179082.db2.gz	GLMJKNNYDHEHON-QHCPKHFHSA-N	-1	1	457.546	4.113	50	10		JICAMM
Cc1ccc(S(=O)(=O)[N-]N2C(=O)c3ccccc3N[C@H]2c2cc(Cl)cc(Cl)c2O)cc1	ZINC000001033160	194006276	/nfs/dbraw/zinc/00/62/76/194006276.db2.gz	WEAKQHIQAPVOTR-HXUWFJFHSA-N	-1	1	478.357	4.467	50	10		JICAMM
CCN1C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccc(Br)cc23)C(=O)[N-]C1=S	ZINC000001134685	194041258	/nfs/dbraw/zinc/04/12/58/194041258.db2.gz	LYQSPRYANRQKKD-VCHYOVAHSA-N	-1	1	468.376	4.099	50	10		JICAMM
Cc1ccc([C@@H](CCNC=C2C(=O)[N-]C(=S)N(C3CCCCC3)C2=O)c2ccco2)cc1	ZINC000001772871	194137209	/nfs/dbraw/zinc/13/72/09/194137209.db2.gz	MMAQPGHSTRHRQU-DXAMHKDYSA-N	-1	1	451.592	4.160	50	10		JICAMM
CCOc1cc(C=C2C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)ccc1O[C@@H](C)C(=O)[O-]	ZINC000015012668	520628429	/nfs/dbraw/zinc/62/84/29/520628429.db2.gz	JDPPOUXPLXOODT-HIXWQLQUSA-N	-1	1	468.531	4.171	50	10		JICAMM
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000006198399	554519383	/nfs/dbraw/zinc/51/93/83/554519383.db2.gz	FXZGXLIDYOHAJA-XQNSMLJCSA-N	-1	1	452.580	4.197	50	10		JICAMM
CCOC(=O)CCc1c(C)c2cc(CNc3ccc(C(=O)OC)cc3)c([O-])c(C)c2oc1=O	ZINC000009306396	555079249	/nfs/dbraw/zinc/07/92/49/555079249.db2.gz	KABHAVPVACUIMH-UHFFFAOYSA-N	-1	1	453.491	4.010	50	10	biogenic	JICAMM
COc1ccc2occ([C@H]3CC(=O)Oc4c(O)c(=O)c5c([O-])cc(-c6ccccc6)oc-5c43)c(=O)c2c1	ZINC000096114277	569733312	/nfs/dbraw/zinc/73/33/12/569733312.db2.gz	MUYHCGYDOWMTBU-OAHLLOKOSA-N	-1	1	498.443	4.427	50	10	biogenic	JICAMM
COc1ccc([C@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)cc1OC	ZINC000096115987	569734833	/nfs/dbraw/zinc/73/48/33/569734833.db2.gz	UDZUGYBUAQIGPE-OAHLLOKOSA-N	-1	1	460.438	4.329	50	10	biogenic	JICAMM
COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1Cl	ZINC000096221548	569739097	/nfs/dbraw/zinc/73/90/97/569739097.db2.gz	BFCZKRFEAKKDAU-GFCCVEGCSA-N	-1	1	496.855	4.385	50	10	biogenic	JICAMM
CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000100535700	569764076	/nfs/dbraw/zinc/76/40/76/569764076.db2.gz	LMBWMODVQSVIHJ-LDADJPATSA-N	-1	1	473.967	4.316	50	10		JICAMM
CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCc1cccc2ccccc21	ZINC000001170513	194059609	/nfs/dbraw/zinc/05/96/09/194059609.db2.gz	OLJCSVZGYWKVQM-UHFFFAOYSA-N	-1	1	450.878	4.220	50	10		JICAMM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCc1cccc2ccccc21	ZINC000001170513	194059611	/nfs/dbraw/zinc/05/96/11/194059611.db2.gz	OLJCSVZGYWKVQM-UHFFFAOYSA-N	-1	1	450.878	4.220	50	10		JICAMM
COc1ccccc1OCCOc1c(Br)cc(C=C2SC(=S)[N-]C2=O)cc1OC	ZINC000002993370	194197239	/nfs/dbraw/zinc/19/72/39/194197239.db2.gz	PRYYKRVLIXFLEZ-BOPFTXTBSA-N	-1	1	496.404	4.413	50	10		JICAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1c(OCc2ccc(Br)cc2)ccc2ccccc21	ZINC000000656648	553736709	/nfs/dbraw/zinc/73/67/09/553736709.db2.gz	PYFDAIPIBQKNTG-UHFFFAOYSA-N	-1	1	467.344	4.096	50	10		JICAMM
COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C(=O)NC2=S)cc1	ZINC000002308492	554142875	/nfs/dbraw/zinc/14/28/75/554142875.db2.gz	SIEJUTUWEKUJGP-GZTJUZNOSA-N	-1	1	482.901	4.138	50	10		JICAMM
COc1ccc(N2CCN(CCCn3c(=O)c4sc5ccccc5c4[n-]c3=S)CC2)cc1	ZINC000002961713	554413354	/nfs/dbraw/zinc/41/33/54/554413354.db2.gz	FIJHBQMWKNFXJZ-UHFFFAOYSA-N	-1	1	466.632	4.495	50	10		JICAMM
O=C(COc1ccc(C=C2SC(=S)[N-]C2=O)cc1)Nc1ccc(Br)cc1F	ZINC000009227218	555000035	/nfs/dbraw/zinc/00/00/35/555000035.db2.gz	OWZWVAUIOLAGKW-VIZOYTHASA-N	-1	1	467.341	4.095	50	10		JICAMM
Cc1ccccc1N1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C(=O)NC1=S	ZINC000009311337	555087778	/nfs/dbraw/zinc/08/77/78/555087778.db2.gz	WDWTWYAKXVDZJP-WJDWOHSUSA-N	-1	1	466.902	4.438	50	10		JICAMM
O=C1[N-]C(=S)SC1=Cc1ccccc1OCOc1ccccc1C=C1SC(=S)NC1=O	ZINC000012375282	555962244	/nfs/dbraw/zinc/96/22/44/555962244.db2.gz	XSKOUVCDGQTWBO-ZAGBYUSBSA-N	-1	1	486.621	4.080	50	10		JICAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc([O-])c1-3)[C@H](c1ccc(O)c(Cl)c1)CC(=O)O2	ZINC000096113837	569732860	/nfs/dbraw/zinc/73/28/60/569732860.db2.gz	UTXKRURIKMXQEC-LBPRGKRZSA-N	-1	1	466.829	4.377	50	10	biogenic	JICAMM
COc1cccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])cc(-c5ccc(O)c(O)c5)oc-4c32)c1OC	ZINC000096114312	569733494	/nfs/dbraw/zinc/73/34/94/569733494.db2.gz	BEBKDZODXNFLFY-AWEZNQCLSA-N	-1	1	476.437	4.035	50	10	biogenic	JICAMM
COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])cc(-c5ccc(O)c(O)c5)oc-4c32)cc1OC	ZINC000096115023	569734092	/nfs/dbraw/zinc/73/40/92/569734092.db2.gz	XJIPNBGSDAVWMA-CQSZACIVSA-N	-1	1	476.437	4.035	50	10	biogenic	JICAMM
COc1cc([C@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc2c1OCCO2	ZINC000096116160	569735170	/nfs/dbraw/zinc/73/51/70/569735170.db2.gz	LXLKCPMTQBGDKW-OAHLLOKOSA-N	-1	1	488.448	4.092	50	10	biogenic	JICAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@@H](c1ccc3ncccc3c1)CC(=O)O2	ZINC000096221515	569739135	/nfs/dbraw/zinc/73/91/35/569739135.db2.gz	PILDSYOCEYZKTN-OAHLLOKOSA-N	-1	1	483.432	4.272	50	10	biogenic	JICAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc([O-])c1-3)[C@H](C1=Cc3ccccc3OC1)CC(=O)O2	ZINC000096221842	569739212	/nfs/dbraw/zinc/73/92/12/569739212.db2.gz	OVTMIOSDCAPCSN-INIZCTEOSA-N	-1	1	470.433	4.446	50	10	biogenic	JICAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@H](c1ccc(O)c(Cl)c1)CC(=O)O2	ZINC000096221781	569739237	/nfs/dbraw/zinc/73/92/37/569739237.db2.gz	FSHWPGLDNWQJTB-NSHDSACASA-N	-1	1	482.828	4.082	50	10	biogenic	JICAMM
CCOc1cc(C=C2C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)ccc1O[C@H](C)C(=O)[O-]	ZINC000015012669	520628927	/nfs/dbraw/zinc/62/89/27/520628927.db2.gz	JDPPOUXPLXOODT-IIMQCXAKSA-N	-1	1	468.531	4.171	50	10		JICAMM
CCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2c2ccccc2)cc([N+](=O)[O-])c1O	ZINC000016688274	520629318	/nfs/dbraw/zinc/62/93/18/520629318.db2.gz	FLRGWAPKGAYXJQ-ODLFYWEKSA-N	-1	1	473.441	4.232	50	10		JICAMM
COc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)C(=O)NC2=S)cc1	ZINC000002163892	524384098	/nfs/dbraw/zinc/38/40/98/524384098.db2.gz	NRNJDUCMNOYFPM-GZTJUZNOSA-N	-1	1	482.901	4.138	50	10		JICAMM
O=C([O-])COc1c(Cl)cc(C=C2C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1Cl	ZINC000033321698	527614636	/nfs/dbraw/zinc/61/46/36/527614636.db2.gz	XOADUEXLDSHPNC-XGICHPGQSA-N	-1	1	469.277	4.268	50	10		JICAMM
CCN(Cc1ccccc1)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccnc2)cc1	ZINC000001105686	553908798	/nfs/dbraw/zinc/90/87/98/553908798.db2.gz	TYDUPYDEJLIJOE-SLSDLSHTSA-N	-1	1	498.505	4.212	50	10		JICAMM
COc1ccc(C(=O)Oc2cc3c4c(c2)C(C)=CC(C)(C)N4C(=O)C3=C2SC(=S)[N-]C2=O)cc1	ZINC000002233549	554106440	/nfs/dbraw/zinc/10/64/40/554106440.db2.gz	DYLPUPJLZVCZEH-ZZEZOPTASA-N	-1	1	492.578	4.316	50	10		JICAMM
Cc1ccccc1N1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C(=O)NC1=S	ZINC000002240781	554109763	/nfs/dbraw/zinc/10/97/63/554109763.db2.gz	WDWTWYAKXVDZJP-LFIBNONCSA-N	-1	1	466.902	4.438	50	10		JICAMM
CCN(CC)c1ccc(/C=C2\C(=O)[N-]C(=O)NC2=O)c(OCc2ccc(Cl)cc2Cl)c1	ZINC000002902734	554410334	/nfs/dbraw/zinc/41/03/34/554410334.db2.gz	FWZMMUHPVAKSKN-UHFFFAOYSA-N	-1	1	462.333	4.168	50	10		JICAMM
CCN(CC)c1ccc(/C=C2/C(=O)[N-]C(=O)NC2=O)c(OCc2ccc(Cl)cc2Cl)c1	ZINC000002902734	554410336	/nfs/dbraw/zinc/41/03/36/554410336.db2.gz	FWZMMUHPVAKSKN-UHFFFAOYSA-N	-1	1	462.333	4.168	50	10		JICAMM
Cc1ccc(C)c(S(=O)(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)c1	ZINC000009285235	555059369	/nfs/dbraw/zinc/05/93/69/555059369.db2.gz	GDKXBAMDWVATFN-UHFFFAOYSA-N	-1	1	475.548	4.122	50	10		JICAMM
CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1	ZINC000013575955	555515002	/nfs/dbraw/zinc/51/50/02/555515002.db2.gz	GAINBVXCMRKCDX-FYJGNVAPSA-N	-1	1	496.980	4.266	50	10		JICAMM
COc1ccc(C=C2SC(=S)[N-]C2=O)cc1COc1ccc(I)cc1	ZINC000013882304	555640608	/nfs/dbraw/zinc/64/06/08/555640608.db2.gz	ZAKNYCGHOKVMOP-SXGWCWSVSA-N	-1	1	483.352	4.368	50	10		JICAMM
COc1ccc(OCCOc2c(Br)cc(C=C3SC(=S)[N-]C3=O)cc2OC)cc1	ZINC000013898177	555644913	/nfs/dbraw/zinc/64/49/13/555644913.db2.gz	KLCKOPWQQHOVBP-BOPFTXTBSA-N	-1	1	496.404	4.413	50	10		JICAMM
Cc1[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1ccc(S(N)(=O)=O)cc1	ZINC000095471052	569723310	/nfs/dbraw/zinc/72/33/10/569723310.db2.gz	HUSPYQMCABGOEH-JYRVWZFOSA-N	-1	1	459.742	4.013	50	10		JICAMM
COc1cc([C@@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc2c1OCCO2	ZINC000096116159	569735060	/nfs/dbraw/zinc/73/50/60/569735060.db2.gz	LXLKCPMTQBGDKW-HNNXBMFYSA-N	-1	1	488.448	4.092	50	10	biogenic	JICAMM
O=C1C[C@H](c2c[nH]nc2-c2ccccc2)c2c(cc([O-])c3c2OC(c2ccc(O)c(O)c2)C(=O)C3=O)O1	ZINC000096220956	569738675	/nfs/dbraw/zinc/73/86/75/569738675.db2.gz	PGSNZTYVBQXFGD-CQSZACIVSA-N	-1	1	498.447	4.114	50	10	biogenic	JICAMM
COc1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2=O)ccc1O	ZINC000001307703	194083348	/nfs/dbraw/zinc/08/33/48/194083348.db2.gz	NLKLMKNSNRHULV-CHHVJCJISA-N	-1	1	455.344	4.254	50	10		JICAMM
COc1cccc(-n2c(=O)c3ccccc3nc2SCc2cc(=O)oc3cc([O-])c(O)cc23)c1	ZINC000003399398	194312363	/nfs/dbraw/zinc/31/23/63/194312363.db2.gz	UIJVLXZGLBZCPF-UHFFFAOYSA-N	-1	1	474.494	4.204	50	10		JICAMM
Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)c(C)c1	ZINC000003635730	194345468	/nfs/dbraw/zinc/34/54/68/194345468.db2.gz	BXLJAGVIKVGNBS-UHFFFAOYSA-N	-1	1	458.539	4.476	50	10		JICAMM
Cc1cccc(N2C(=O)/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4C)o3)C(=O)NC2=S)c1C	ZINC000009323234	194691515	/nfs/dbraw/zinc/69/15/15/194691515.db2.gz	ICZBKZZEJDYIEH-XDHOZWIPSA-N	-1	1	460.511	4.401	50	10		JICAMM
COc1ccccc1C(=O)Oc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)C2=C1SC(=S)[N-]C1=O	ZINC000002420290	554197832	/nfs/dbraw/zinc/19/78/32/554197832.db2.gz	WPTLBGXXIFTROC-AFUCRDJGSA-N	-1	1	494.594	4.406	50	10		JICAMM
O=C([O-])c1cc(Br)ccc1-c1ccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)o1	ZINC000013894460	555642234	/nfs/dbraw/zinc/64/22/34/555642234.db2.gz	MVBMRUODWFNGLO-YVLHZVERSA-N	-1	1	471.238	4.008	50	10		JICAMM
CCOc1cc(C=C2C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)ccc1O[C@H](C)C(=O)[O-]	ZINC000015012673	555854379	/nfs/dbraw/zinc/85/43/79/555854379.db2.gz	DGTFBNPAADDCCX-DZZSIBQASA-N	-1	1	474.922	4.262	50	10		JICAMM
O=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)c1ccc([O-])c(O)c1	ZINC000018320327	556319324	/nfs/dbraw/zinc/31/93/24/556319324.db2.gz	JFGSPFUSRAJHGY-JOCHJYFZSA-N	-1	1	461.499	4.166	50	10		JICAMM
COc1cccc([C@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)c1OC	ZINC000096114135	569733216	/nfs/dbraw/zinc/73/32/16/569733216.db2.gz	IXKURLIOXAABTK-OAHLLOKOSA-N	-1	1	460.438	4.329	50	10	biogenic	JICAMM
Cc1ccc(-c2nnc(SCC(=O)NCc3cc(C(=O)c4ccccc4)ccc3[O-])n2C)cc1	ZINC000001141242	194044887	/nfs/dbraw/zinc/04/48/87/194044887.db2.gz	RQKDZIAEFSEKDD-UHFFFAOYSA-N	-1	1	472.570	4.136	50	10		JICAMM
O=C([O-])c1cccc(-c2ccc(/C=C3/C(=O)NC(=S)N(c4ccc(Br)cc4)C3=O)o2)c1	ZINC000002121553	194157153	/nfs/dbraw/zinc/15/71/53/194157153.db2.gz	DXBOJNWFAVVHEN-BOPFTXTBSA-N	-1	1	497.326	4.239	50	10		JICAMM
Cc1cccc(N2C(=O)/C(=C/c3ccccc3OCc3ccc(C(=O)[O-])cc3)C(=O)NC2=S)c1C	ZINC000012465496	524532064	/nfs/dbraw/zinc/53/20/64/524532064.db2.gz	YWZDYDFKHYTUQC-KGENOOAVSA-N	-1	1	486.549	4.412	50	10		JICAMM
CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccccc1F	ZINC000001178905	553927804	/nfs/dbraw/zinc/92/78/04/553927804.db2.gz	DWAYQMNFJNUTIP-UHFFFAOYSA-N	-1	1	463.259	4.156	50	10		JICAMM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccccc1F	ZINC000001178905	553927807	/nfs/dbraw/zinc/92/78/07/553927807.db2.gz	DWAYQMNFJNUTIP-UHFFFAOYSA-N	-1	1	463.259	4.156	50	10		JICAMM
O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4cccc(F)c4)C3=O)o2)cc1Cl	ZINC000002349366	554160500	/nfs/dbraw/zinc/16/05/00/554160500.db2.gz	NFFKVHGPTWBMKQ-MHWRWJLKSA-N	-1	1	470.865	4.269	50	10		JICAMM
COc1ccc(S(=O)(=O)Nc2cc(C(C)C)c([O-])c(S(=O)(=O)c3ccccc3)c2C)cc1	ZINC000002503810	554230371	/nfs/dbraw/zinc/23/03/71/554230371.db2.gz	AYBZTSWQNHXAME-UHFFFAOYSA-N	-1	1	475.588	4.466	50	10		JICAMM
Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1	ZINC000009311624	555088156	/nfs/dbraw/zinc/08/81/56/555088156.db2.gz	BFKGTVZVIGKVDR-ODLFYWEKSA-N	-1	1	479.945	4.277	50	10		JICAMM
CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000015134047	555879841	/nfs/dbraw/zinc/87/98/41/555879841.db2.gz	BDZVOHIRHOLFRY-MOSHPQCFSA-N	-1	1	467.576	4.279	50	10		JICAMM
O=C([O-])COc1ccc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1Br	ZINC000017197031	556238899	/nfs/dbraw/zinc/23/88/99/556238899.db2.gz	GHNYOVLNKHOFER-QPEQYQDCSA-N	-1	1	495.738	4.238	50	10		JICAMM
COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])cc(-c5ccc(O)c(O)c5)oc-4c32)cc1OC	ZINC000096115022	569734079	/nfs/dbraw/zinc/73/40/79/569734079.db2.gz	XJIPNBGSDAVWMA-AWEZNQCLSA-N	-1	1	476.437	4.035	50	10	biogenic	JICAMM
CC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1	ZINC000100502518	569762890	/nfs/dbraw/zinc/76/28/90/569762890.db2.gz	RCJJKWCRCWUMAU-BKUYFWCQSA-N	-1	1	496.980	4.266	50	10		JICAMM
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1	ZINC000103872609	569838709	/nfs/dbraw/zinc/83/87/09/569838709.db2.gz	TVSKABDVAMLNLW-ULJHMMPZSA-N	-1	1	460.559	4.192	50	10		JICAMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC(=O)c1cccc(Br)c1	ZINC000002916909	521956950	/nfs/dbraw/zinc/95/69/50/521956950.db2.gz	UETYANIPUIFCRE-OVCLIPMQSA-N	-1	1	450.335	4.166	50	10		JICAMM
O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccc(Br)cc4)C3=O)o2)cc1	ZINC000000665122	553741725	/nfs/dbraw/zinc/74/17/25/553741725.db2.gz	RFKVTUQDNZYYHP-GZTJUZNOSA-N	-1	1	497.326	4.239	50	10		JICAMM
COc1ccc(-n2c(SCC(=O)c3ccc([O-])c(O)c3)nnc2-c2cccc(OC)c2)cc1	ZINC000001274629	553939473	/nfs/dbraw/zinc/93/94/73/553939473.db2.gz	OYNKMUBALQJHFS-UHFFFAOYSA-N	-1	1	463.515	4.338	50	10		JICAMM
CCOc1cc(/C=C2/SC(=S)N(C)C2=O)c(Br)c(Br)c1[O-]	ZINC000009310374	555086081	/nfs/dbraw/zinc/08/60/81/555086081.db2.gz	AXJIJASKWCWEBF-VMPITWQZSA-N	-1	1	453.177	4.147	50	10		JICAMM
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1	ZINC000013575771	555514662	/nfs/dbraw/zinc/51/46/62/555514662.db2.gz	TVSKABDVAMLNLW-JJIBRWJFSA-N	-1	1	460.559	4.192	50	10		JICAMM
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O	ZINC000013800826	555621406	/nfs/dbraw/zinc/62/14/06/555621406.db2.gz	LHBFCERPQKIWCE-FEEIMYBTSA-N	-1	1	483.347	4.002	50	10		JICAMM
CC(=O)Nc1ccc(OCCn2c(C)c(/C=C3\C(=O)[N-]C(=S)NC3=O)c3cc(C)ccc32)cc1	ZINC000020235129	555727338	/nfs/dbraw/zinc/72/73/38/555727338.db2.gz	DBZFEIJQMNTBNK-UHFFFAOYSA-N	-1	1	476.558	4.050	50	10		JICAMM
CC(=O)Nc1ccc(OCCn2c(C)c(/C=C3/C(=O)[N-]C(=S)NC3=O)c3cc(C)ccc32)cc1	ZINC000020235129	555727341	/nfs/dbraw/zinc/72/73/41/555727341.db2.gz	DBZFEIJQMNTBNK-UHFFFAOYSA-N	-1	1	476.558	4.050	50	10		JICAMM
CC(=O)Nc1ccc(OCCn2c(C)c(C=C3C(=O)[N-]C(=S)NC3=O)c3cc(C)ccc32)cc1	ZINC000020235129	555727345	/nfs/dbraw/zinc/72/73/45/555727345.db2.gz	DBZFEIJQMNTBNK-UHFFFAOYSA-N	-1	1	476.558	4.050	50	10		JICAMM
CCC(=O)NCCc1c(C=C2C(=O)[N-]C(=S)N(C3CCCCC3)C2=O)[nH]c2ccccc21	ZINC000017181024	556235193	/nfs/dbraw/zinc/23/51/93/556235193.db2.gz	DCJXRTVULAELHZ-JXAWBTAJSA-N	-1	1	452.580	4.036	50	10		JICAMM
O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3[O-])[C@H]2C(=O)N1c1ccc(Cl)cc1	ZINC000018068929	556283440	/nfs/dbraw/zinc/28/34/40/556283440.db2.gz	HXJXFNLBXYUKAK-QHAWAJNXSA-N	-1	1	465.849	4.005	50	10		JICAMM
O=S(=O)([N-]c1cc(Sc2nnnn2-c2ccccc2)c(O)c2ccccc12)c1ccccc1	ZINC000008439348	562939298	/nfs/dbraw/zinc/93/92/98/562939298.db2.gz	WXOOMOIYDWURQC-UHFFFAOYSA-N	-1	1	475.555	4.473	50	10		JICAMM
COc1ccc2cc([C@H]3CC(=O)Oc4c(O)c(=O)c5c([O-])cc(-c6ccccc6)oc-5c43)c(=O)[nH]c2c1	ZINC000096114628	569733609	/nfs/dbraw/zinc/73/36/09/569733609.db2.gz	BHIOGNOLCAUWOR-MRXNPFEDSA-N	-1	1	497.459	4.162	50	10	biogenic	JICAMM
COc1ccc(CCn2c(=O)c3sccc3nc2SCC(=O)c2ccc([O-])c(O)c2)cc1OC	ZINC000002909251	194168672	/nfs/dbraw/zinc/16/86/72/194168672.db2.gz	LKZHDUMTLOJEJL-UHFFFAOYSA-N	-1	1	498.582	4.104	50	10		JICAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCOCCOc1cccc(C)c1	ZINC000012285382	520627411	/nfs/dbraw/zinc/62/74/11/520627411.db2.gz	LVEAYNRAGWLNBZ-RCCKNPSSSA-N	-1	1	459.589	4.357	50	10		JICAMM
Cc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1	ZINC000002814332	554361846	/nfs/dbraw/zinc/36/18/46/554361846.db2.gz	WPMVJIXDIGBDCC-LPYMAVHISA-N	-1	1	473.554	4.240	50	10		JICAMM
CCOC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)cc21	ZINC000008439251	554590578	/nfs/dbraw/zinc/59/05/78/554590578.db2.gz	AJJKPEXVTVQGRO-UHFFFAOYSA-N	-1	1	489.505	4.494	50	10		JICAMM
Cc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C(=O)NC2=S)c1	ZINC000009311338	555087757	/nfs/dbraw/zinc/08/77/57/555087757.db2.gz	IXZPWPLEZVWSAX-BOPFTXTBSA-N	-1	1	466.902	4.438	50	10		JICAMM
COc1ccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)[N-]c4ccc(C)cc4)cc3)CC2)cc1	ZINC000010077820	555615716	/nfs/dbraw/zinc/61/57/16/555615716.db2.gz	KXQLIWMXSHXYIE-UHFFFAOYSA-N	-1	1	493.629	4.086	50	10		JICAMM
Cc1cc(C(=O)COC(=O)c2c(C)nc(C3CC3)[n-]c2=O)c(C)n1-c1ccc(Br)c(C)c1	ZINC000025051974	556174914	/nfs/dbraw/zinc/17/49/14/556174914.db2.gz	WZQBEZUCOZMSBI-UHFFFAOYSA-N	-1	1	498.377	4.474	50	10		JICAMM
COc1ccc(C=C2SC(=S)[N-]C2=O)cc1COc1ccc(I)cc1	ZINC000001082914	194020811	/nfs/dbraw/zinc/02/08/11/194020811.db2.gz	ZAKNYCGHOKVMOP-CXUHLZMHSA-N	-1	1	483.352	4.368	50	10		JICAMM
COc1cccc(OCCOc2c(Cl)cc(C=C3SC(=S)[N-]C3=O)cc2OC)c1	ZINC000002966057	194184509	/nfs/dbraw/zinc/18/45/09/194184509.db2.gz	SBMLEMLLIVAWKP-LICLKQGHSA-N	-1	1	451.953	4.304	50	10		JICAMM
COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)ccc1OCc1ccc(Br)cc1	ZINC000033333058	521959094	/nfs/dbraw/zinc/95/90/94/521959094.db2.gz	FFQOJOUTGBDWQW-DHDCSXOGSA-N	-1	1	461.337	4.134	50	10		JICAMM
CC[C@H](C)N1C(=O)C(=Cc2ccc(OC)c(COc3ccc(NC(C)=O)cc3)c2)C(=O)[N-]C1=S	ZINC000008769147	523944134	/nfs/dbraw/zinc/94/41/34/523944134.db2.gz	BMZWLQXGACPUDZ-PCXKXAPESA-N	-1	1	481.574	4.498	50	10		JICAMM
COc1ccc(N2CCN(C(=O)c3ccc(C)c(S(=O)(=O)[N-]c4cccc(C)c4)c3)CC2)cc1	ZINC000016349744	524419808	/nfs/dbraw/zinc/41/98/08/524419808.db2.gz	DLALVYFJHIQBJF-UHFFFAOYSA-N	-1	1	479.602	4.075	50	10		JICAMM
COc1ccccc1OCCn1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c2ccccc21	ZINC000008916737	524679010	/nfs/dbraw/zinc/67/90/10/524679010.db2.gz	VIZWCTXJSHLOFO-OQKWZONESA-N	-1	1	453.498	4.190	50	10		JICAMM
O=C([O-])c1ccc(-c2ccc(/C=C3/C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)o2)cc1	ZINC000001205509	526358527	/nfs/dbraw/zinc/35/85/27/526358527.db2.gz	AODNDOZXWAGNBK-BOPFTXTBSA-N	-1	1	452.875	4.130	50	10		JICAMM
COc1ccc(S(=O)(=O)c2c(C)c(NS(=O)(=O)c3ccccc3)cc(C(C)C)c2[O-])cc1	ZINC000002503811	554230295	/nfs/dbraw/zinc/23/02/95/554230295.db2.gz	HHOLMYGJUJBQKO-UHFFFAOYSA-N	-1	1	475.588	4.466	50	10		JICAMM
CC1=NN(c2ccc(C)cc2C)C(=O)C1=CNc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000013556725	555494136	/nfs/dbraw/zinc/49/41/36/555494136.db2.gz	VRJUEJWARYDMDB-CPNJWEJPSA-N	-1	1	467.576	4.279	50	10		JICAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCOCCOc1ccccc1C	ZINC000013940357	555650935	/nfs/dbraw/zinc/65/09/35/555650935.db2.gz	DBNVANXKPFVYAR-RCCKNPSSSA-N	-1	1	459.589	4.357	50	10		JICAMM
CCc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C(=O)NC2=S)cc1	ZINC000012342329	555954856	/nfs/dbraw/zinc/95/48/56/555954856.db2.gz	KPERDOZNBICUAQ-MOSHPQCFSA-N	-1	1	460.511	4.347	50	10		JICAMM
COc1ccc(OCCOc2ccc(Br)cc2C=C2SC(=S)[N-]C2=O)cc1	ZINC000015800668	556009060	/nfs/dbraw/zinc/00/90/60/556009060.db2.gz	NWAGWDVFFYCPGD-BOPFTXTBSA-N	-1	1	466.378	4.404	50	10		JICAMM
O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2cc(Cl)c3ccccc3c2[O-])CC1	ZINC000023243006	556033336	/nfs/dbraw/zinc/03/33/36/556033336.db2.gz	KNEHMFVLYJJJJQ-UHFFFAOYSA-N	-1	1	451.375	4.359	50	10		JICAMM
O=C(CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)c1ccc([O-])c(O)c1	ZINC000018320324	556319315	/nfs/dbraw/zinc/31/93/15/556319315.db2.gz	JFGSPFUSRAJHGY-QFIPXVFZSA-N	-1	1	461.499	4.166	50	10		JICAMM
CN(C)c1ccc(CNC(=O)[C@@H]2CCCN(c3nc(=O)c4scc(-c5ccccc5)c4[n-]3)C2)cc1	ZINC000049421204	569846824	/nfs/dbraw/zinc/84/68/24/569846824.db2.gz	KDKZYBLCVIJTRF-HXUWFJFHSA-N	-1	1	487.629	4.250	50	10		JICAMM
CC[C@@H](C)N1C(=O)/C(=C/c2ccc3c(c2)CCN3Cc2ccccc2Cl)C(=O)[N-]C1=S	ZINC000009190869	522105774	/nfs/dbraw/zinc/10/57/74/522105774.db2.gz	VQTKYSQZNJSBED-DQPIFXJKSA-N	-1	1	453.995	4.328	50	10		JICAMM
O=C([O-])c1cccc(-c2ccc(/C=C3/C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)o2)c1	ZINC000002119466	554054720	/nfs/dbraw/zinc/05/47/20/554054720.db2.gz	DVUYRHITJLAVJP-BOPFTXTBSA-N	-1	1	452.875	4.130	50	10		JICAMM
Cc1cc(/C=C2\NC(=S)[N-]C2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000002287772	554133680	/nfs/dbraw/zinc/13/36/80/554133680.db2.gz	HVYYHJMRLJPJBG-ZDLGFXPLSA-N	-1	1	479.474	4.048	50	10		JICAMM
Cc1cccc(N2C(=O)/C(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)C(=O)NC2=S)c1	ZINC000002365228	554167343	/nfs/dbraw/zinc/16/73/43/554167343.db2.gz	GOLRSTQXTYKIHL-HYARGMPZSA-N	-1	1	472.522	4.104	50	10		JICAMM
O=S(=O)(Nc1cc(Sc2nc[nH]n2)c([O-])c2ccccc12)c1ccc(Br)cc1	ZINC000002685357	554282760	/nfs/dbraw/zinc/28/27/60/554282760.db2.gz	JRDUVAUQGLWQSV-UHFFFAOYSA-N	-1	1	477.365	4.378	50	10		JICAMM
O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3[O-])[C@H]2C(=O)N1c1ccc(Cl)cc1	ZINC000013751385	555609629	/nfs/dbraw/zinc/60/96/29/555609629.db2.gz	HXJXFNLBXYUKAK-NJDAHSKKSA-N	-1	1	465.849	4.005	50	10		JICAMM
CCOc1cc(C=C2C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)ccc1O[C@@H](C)C(=O)[O-]	ZINC000015012671	555854363	/nfs/dbraw/zinc/85/43/63/555854363.db2.gz	DGTFBNPAADDCCX-PFSWGADMSA-N	-1	1	474.922	4.262	50	10		JICAMM
COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])cc(-c5ccc(O)c(O)c5)oc-4c32)c(OC)c1	ZINC000096115861	569734822	/nfs/dbraw/zinc/73/48/22/569734822.db2.gz	YTVHKTSCFDRXRH-HNNXBMFYSA-N	-1	1	476.437	4.035	50	10	biogenic	JICAMM
COc1cccc([C@@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)c1O	ZINC000101114831	569783495	/nfs/dbraw/zinc/78/34/95/569783495.db2.gz	JAIXRIXGWKMHOY-SJBKTWHCSA-N	-1	1	495.329	4.214	50	10		JICAMM
CCCCn1c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccc(N(CC)CC)cc3)C2)c(=O)[nH]c1=S	ZINC000101495504	569800285	/nfs/dbraw/zinc/80/02/85/569800285.db2.gz	OHURKDZVUPREGF-IBGZPJMESA-N	-1	1	471.627	4.345	50	10		JICAMM
CC1=NN(c2nn[n-]n2)C(=O)C1=Cc1ccc(-c2ccc(Cl)c(C(=O)OCc3ccccc3)c2)o1	ZINC000102570481	569814369	/nfs/dbraw/zinc/81/43/69/569814369.db2.gz	BLFWRFNKVJBEFD-LDADJPATSA-N	-1	1	488.891	4.276	50	10		JICAMM
O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccccc4F)C3=O)o2)c1	ZINC000002973151	194189493	/nfs/dbraw/zinc/18/94/93/194189493.db2.gz	DKWVQXFYBHTIEX-GXDHUFHOSA-N	-1	1	470.865	4.269	50	10		JICAMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCOc1ccc(Br)cc1	ZINC000002994297	194197564	/nfs/dbraw/zinc/19/75/64/194197564.db2.gz	VEQDEDUXFDZCFH-BOPFTXTBSA-N	-1	1	466.378	4.404	50	10		JICAMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1ccc(I)cc1	ZINC000001176178	553926321	/nfs/dbraw/zinc/92/63/21/553926321.db2.gz	VWPCJUPODWNBJG-SXGWCWSVSA-N	-1	1	483.352	4.368	50	10		JICAMM
Cc1c(Cl)cccc1N1C(=O)/C(=C/c2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)NC1=S	ZINC000002827412	554366610	/nfs/dbraw/zinc/36/66/10/554366610.db2.gz	GGVIPUIQKSWHES-LFIBNONCSA-N	-1	1	466.902	4.438	50	10		JICAMM
Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1cc(C(=O)[O-])ccc1C	ZINC000009258959	555034209	/nfs/dbraw/zinc/03/42/09/555034209.db2.gz	XODXATQRPVJXDQ-JAIQZWGSSA-N	-1	1	477.517	4.071	50	10		JICAMM
Cc1ccc(C)n1-c1ccc2c(c1)C[C@@]1(C(=O)[N-]C(=O)N(C(C)(C)C)C1=O)[C@H]1CCCCCN21	ZINC000009433986	555204311	/nfs/dbraw/zinc/20/43/11/555204311.db2.gz	COLCZDMTKRNJNS-AMGIVPHBSA-N	-1	1	462.594	4.263	50	10		JICAMM
CC[C@H](C)c1ccccc1OCCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OC	ZINC000013894266	555641885	/nfs/dbraw/zinc/64/18/85/555641885.db2.gz	FRHUXRHJEZJJMY-AWEZNQCLSA-N	-1	1	488.993	4.234	50	10		JICAMM
CCOc1cc(C=C2C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)ccc1O[C@H](C)C(=O)[O-]	ZINC000015012999	555854771	/nfs/dbraw/zinc/85/47/71/555854771.db2.gz	AHDPRHTVVRYTSC-JQFNYASXSA-N	-1	1	468.531	4.226	50	10		JICAMM
O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@@H](c2ccc(F)c(F)c2F)CC(=O)O1	ZINC000096117561	569735800	/nfs/dbraw/zinc/73/58/00/569735800.db2.gz	KPRHBYILDOYTLO-LLVKDONJSA-N	-1	1	470.355	4.435	50	10		JICAMM
CC1=NN(c2ccc(C)cc2C)C(=O)C1=CNc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1	ZINC000103883846	569838714	/nfs/dbraw/zinc/83/87/14/569838714.db2.gz	UAXMPAGMKZQCJC-HMAPJEAMSA-N	-1	1	490.589	4.230	50	10		JICAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Br)ccc1OCc1cccc2ccccc21	ZINC000001215620	194072661	/nfs/dbraw/zinc/07/26/61/194072661.db2.gz	NSWYWRMVCASTOW-UHFFFAOYSA-N	-1	1	467.344	4.096	50	10		JICAMM
Cc1cc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1	ZINC000012628808	195061251	/nfs/dbraw/zinc/06/12/51/195061251.db2.gz	FANNBRWALAGFOX-ODLFYWEKSA-N	-1	1	469.925	4.240	50	10		JICAMM
CC[C@@H](C)c1ccc(OCCOc2c(Cl)cc(/C=C3/C(=O)[N-]C(=O)NC3=O)cc2OC)cc1	ZINC000008843085	554740329	/nfs/dbraw/zinc/74/03/29/554740329.db2.gz	YPAGYKMNJJSZKV-CQSZACIVSA-N	-1	1	472.925	4.069	50	10		JICAMM
CC[C@@H](C)c1ccc(OCCOc2c(Cl)cc(/C=C3\C(=O)[N-]C(=O)NC3=O)cc2OC)cc1	ZINC000008843085	554740330	/nfs/dbraw/zinc/74/03/30/554740330.db2.gz	YPAGYKMNJJSZKV-CQSZACIVSA-N	-1	1	472.925	4.069	50	10		JICAMM
O=C([O-])c1ccc(N2C(=O)/C(=C\c3cn(Cc4ccccc4F)c4ccccc34)C(=O)NC2=S)cc1	ZINC000009264726	555039812	/nfs/dbraw/zinc/03/98/12/555039812.db2.gz	SHXMRBWVTZTQFL-BKUYFWCQSA-N	-1	1	499.523	4.358	50	10		JICAMM
Cc1ccc(C)n1-c1ccc2c(c1)C[C@]1(C(=O)[N-]C(=O)N(C(C)(C)C)C1=O)[C@@H]1CCCCCN21	ZINC000009433987	555204438	/nfs/dbraw/zinc/20/44/38/555204438.db2.gz	COLCZDMTKRNJNS-WXVAWEFUSA-N	-1	1	462.594	4.263	50	10		JICAMM
COc1ccccc1OCCOc1ccc(Br)cc1C=C1SC(=S)[N-]C1=O	ZINC000013896094	555643433	/nfs/dbraw/zinc/64/34/33/555643433.db2.gz	RXDPNBAYWBPPTD-BOPFTXTBSA-N	-1	1	466.378	4.404	50	10		JICAMM
Cc1cccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C(=O)NC2=S)c1	ZINC000022185112	555882600	/nfs/dbraw/zinc/88/26/00/555882600.db2.gz	IXZPWPLEZVWSAX-GZTJUZNOSA-N	-1	1	466.902	4.438	50	10		JICAMM
CCCCCCC(=O)NCCc1c(C=C2C(=O)[N-]C(=S)N(C3CC3)C2=O)[nH]c2ccccc21	ZINC000017197028	556238814	/nfs/dbraw/zinc/23/88/14/556238814.db2.gz	PFMHBGXOFBADPT-CYVLTUHYSA-N	-1	1	466.607	4.426	50	10		JICAMM
O=C1C[C@H](c2cc3ccccc3[nH]c2=O)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1	ZINC000096115257	569734277	/nfs/dbraw/zinc/73/42/77/569734277.db2.gz	XVHRLCZLFGPTGZ-OAHLLOKOSA-N	-1	1	467.433	4.154	50	10	biogenic	JICAMM
O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@H](c2ccc(F)c(F)c2F)CC(=O)O1	ZINC000096117560	569735742	/nfs/dbraw/zinc/73/57/42/569735742.db2.gz	KPRHBYILDOYTLO-NSHDSACASA-N	-1	1	470.355	4.435	50	10		JICAMM
CC[C@H](C)[N-]S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(Cc1c(O)ccc3ccccc31)C2	ZINC000299772101	570175901	/nfs/dbraw/zinc/17/59/01/570175901.db2.gz	ZGSSRBTWYYGTPR-HNNXBMFYSA-N	-1	1	488.631	4.029	50	10		JICAMM
CCOC(=O)C(C(=O)OCC)=c1cc(Br)c2noc3c2c1c([O-])c1ccccc31	ZINC000002295296	194159344	/nfs/dbraw/zinc/15/93/44/194159344.db2.gz	HFSGTAOLUKMOQF-UHFFFAOYSA-N	-1	1	458.264	4.012	50	10		JICAMM
CC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1	ZINC000003876885	194365777	/nfs/dbraw/zinc/36/57/77/194365777.db2.gz	RCJJKWCRCWUMAU-FYJGNVAPSA-N	-1	1	496.980	4.266	50	10		JICAMM
Cc1c(Cl)cccc1N1C(=O)C(=Cc2cn(CC(=O)[O-])c3ccccc23)C(=O)NC1=S	ZINC000033334287	525759544	/nfs/dbraw/zinc/75/95/44/525759544.db2.gz	OBMXAQGZCSXHJL-DHDCSXOGSA-N	-1	1	453.907	4.359	50	10		JICAMM
Cc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C(=O)NC2=S)cc1	ZINC000008383413	554566433	/nfs/dbraw/zinc/56/64/33/554566433.db2.gz	MQPXUZPVJDSDEO-BOPFTXTBSA-N	-1	1	466.902	4.438	50	10		JICAMM
C[C@H](Sc1cc(NS(=O)(=O)c2cccc3cccnc32)c2ccccc2c1O)C(=O)[O-]	ZINC000008870862	554765563	/nfs/dbraw/zinc/76/55/63/554765563.db2.gz	MPQXNCLNKVMRMP-ZDUSSCGKSA-N	-1	1	454.529	4.460	50	10		JICAMM
COC(=O)Cc1c(C)c2ccc([O-])c(CNc3ccc(N4CCC(C)CC4)cc3)c2oc1=O	ZINC000009060512	554878648	/nfs/dbraw/zinc/87/86/48/554878648.db2.gz	WJKLQTAAACWTLU-UHFFFAOYSA-N	-1	1	450.535	4.371	50	10		JICAMM
COc1ccc2cc([C@@H]3CC(=O)Oc4c(O)c(=O)c5c([O-])cc(-c6ccccc6)oc-5c43)c(=O)[nH]c2c1	ZINC000096114627	569733689	/nfs/dbraw/zinc/73/36/89/569733689.db2.gz	BHIOGNOLCAUWOR-INIZCTEOSA-N	-1	1	497.459	4.162	50	10	biogenic	JICAMM
O=C1C[C@@H](c2cccc3nccnc32)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1	ZINC000096115798	569734674	/nfs/dbraw/zinc/73/46/74/569734674.db2.gz	VKLLOFFWHHBLGD-HNNXBMFYSA-N	-1	1	452.422	4.255	50	10	biogenic	JICAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc([O-])c1-3)[C@@H](c1coc3ccccc3c1=O)CC(=O)O2	ZINC000096116100	569735008	/nfs/dbraw/zinc/73/50/08/569735008.db2.gz	RTYGDKSOTNTLHR-CQSZACIVSA-N	-1	1	484.416	4.124	50	10	biogenic	JICAMM
CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCCSc1cccc2ccccc21	ZINC000002947108	194176393	/nfs/dbraw/zinc/17/63/93/194176393.db2.gz	OUZPENUCCSNQEH-UHFFFAOYSA-N	-1	1	478.595	4.324	50	10		JICAMM
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1cc(Cl)c([O-])c(Cl)c1	ZINC000009933364	195025255	/nfs/dbraw/zinc/02/52/55/195025255.db2.gz	MVQFJQDGKRYSEU-WZUFQYTHSA-N	-1	1	472.147	4.293	50	10		JICAMM
Cc1oc2c(ccc([O-])c2C[N@H+]2CCC[C@H]2C(=O)[O-])c(=O)c1Oc1ccccc1Br	ZINC000002116325	554053379	/nfs/dbraw/zinc/05/33/79/554053379.db2.gz	LEMOIJJBFSLQAV-INIZCTEOSA-N	-1	1	474.307	4.411	50	10		JICAMM
Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1ccc(C)c(I)c1	ZINC000002237897	554108474	/nfs/dbraw/zinc/10/84/74/554108474.db2.gz	NYNUGAHAGUEHRG-VIZOYTHASA-N	-1	1	454.358	4.496	50	10		JICAMM
COc1ccccc1C(=O)Oc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)C2=C1SC(=S)[N-]C1=O	ZINC000002420292	554197871	/nfs/dbraw/zinc/19/78/71/554197871.db2.gz	WPTLBGXXIFTROC-XGXBSQSSSA-N	-1	1	494.594	4.406	50	10		JICAMM
COc1ccccc1N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C(=O)NC1=S	ZINC000008430298	554583405	/nfs/dbraw/zinc/58/34/05/554583405.db2.gz	ZJCBBPFMUONIAU-PTNGSMBKSA-N	-1	1	482.901	4.138	50	10		JICAMM
CCCCCCc1ccc(OCCOc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2)cc1	ZINC000013940084	555650268	/nfs/dbraw/zinc/65/02/68/555650268.db2.gz	VQEPJAJEWUVJRR-UHFFFAOYSA-N	-1	1	452.576	4.182	50	10		JICAMM
CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2cc(F)ccc2F)N2CCc3ccccc32)cc1	ZINC000016914692	556179119	/nfs/dbraw/zinc/17/91/19/556179119.db2.gz	GLMJKNNYDHEHON-HSZRJFAPSA-N	-1	1	457.546	4.113	50	10		JICAMM
COc1cc([C@@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc2c1OCO2	ZINC000096114038	569733112	/nfs/dbraw/zinc/73/31/12/569733112.db2.gz	CIFXJZXSCLYNOF-AWEZNQCLSA-N	-1	1	474.421	4.050	50	10	biogenic	JICAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@H](c1cccc(Cl)c1)CC(=O)O2	ZINC000096221266	569738831	/nfs/dbraw/zinc/73/88/31/569738831.db2.gz	KKHJMRXRVFLFOY-ZDUSSCGKSA-N	-1	1	466.829	4.377	50	10	biogenic	JICAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@@H](c1cc(F)c(F)c(F)c1)CC(=O)O2	ZINC000096221816	569739300	/nfs/dbraw/zinc/73/93/00/569739300.db2.gz	IPIUIUDSXCLDIN-SNVBAGLBSA-N	-1	1	486.354	4.141	50	10	biogenic	JICAMM
CCc1nnc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccc(C)c(C)c4)N=C3C)cc2)s1	ZINC000100503282	569762954	/nfs/dbraw/zinc/76/29/54/569762954.db2.gz	WGIQIFRORHYKTB-MOSHPQCFSA-N	-1	1	496.618	4.237	50	10		JICAMM
CC1=CC(C)(C)N2C(=O)C(=C3SC(=S)[N-]C3=O)c3cc(OC(=O)c4ccccc4)cc1c32	ZINC000001107376	194025809	/nfs/dbraw/zinc/02/58/09/194025809.db2.gz	SJCDPAVCFDSUQI-ZPHPHTNESA-N	-1	1	462.552	4.307	50	10		JICAMM
Cc1c(Cl)cccc1N1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)NC1=S	ZINC000002116897	525759179	/nfs/dbraw/zinc/75/91/79/525759179.db2.gz	RHQBVVXHGVADJA-LFIBNONCSA-N	-1	1	466.902	4.438	50	10		JICAMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1NNC(=S)Nc1ccccc1	ZINC000016218939	527340304	/nfs/dbraw/zinc/34/03/04/527340304.db2.gz	RQWSKTNZNAFVLM-UHFFFAOYSA-N	-1	1	477.955	4.363	50	10		JICAMM
O=C([O-])c1cc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccccc4)C3=O)o2)ccc1Cl	ZINC000002248229	554113015	/nfs/dbraw/zinc/11/30/15/554113015.db2.gz	GVYUQUMLKUTSBQ-LFIBNONCSA-N	-1	1	452.875	4.130	50	10		JICAMM
Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])c3nc(C)cc4c3c2C(=O)c2ccccc2-4)cc1	ZINC000002471312	554224819	/nfs/dbraw/zinc/22/48/19/554224819.db2.gz	YSEQJQBQYTXNGX-UHFFFAOYSA-N	-1	1	494.550	4.111	50	10		JICAMM
CC[C@H](C)c1ccc(OCCOc2c(Cl)cc(/C=C3/C(=O)[N-]C(=O)NC3=O)cc2OC)cc1	ZINC000008843086	554740317	/nfs/dbraw/zinc/74/03/17/554740317.db2.gz	YPAGYKMNJJSZKV-AWEZNQCLSA-N	-1	1	472.925	4.069	50	10		JICAMM
CC[C@H](C)c1ccc(OCCOc2c(Cl)cc(/C=C3\C(=O)[N-]C(=O)NC3=O)cc2OC)cc1	ZINC000008843086	554740318	/nfs/dbraw/zinc/74/03/18/554740318.db2.gz	YPAGYKMNJJSZKV-AWEZNQCLSA-N	-1	1	472.925	4.069	50	10		JICAMM
Cc1ccc(C)n1-c1ccc2c(c1)C[C@@]1(C(=O)[N-]C(=O)N(C(C)(C)C)C1=O)[C@@H]1CCCCCN21	ZINC000009433988	555204319	/nfs/dbraw/zinc/20/43/19/555204319.db2.gz	COLCZDMTKRNJNS-CUNXSJBXSA-N	-1	1	462.594	4.263	50	10		JICAMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1	ZINC000014359116	555798078	/nfs/dbraw/zinc/79/80/78/555798078.db2.gz	GDWJBLZVPDECHM-PXNMLYILSA-N	-1	1	468.478	4.220	50	10		JICAMM
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2C=C2SC(=S)[N-]C2=O)cc1	ZINC000016213385	556129288	/nfs/dbraw/zinc/12/92/88/556129288.db2.gz	OHOGOBQVLJJZOA-NDENLUEZSA-N	-1	1	484.580	4.055	50	10		JICAMM
COc1cc(OC)c([C@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc1OC	ZINC000096114072	569733307	/nfs/dbraw/zinc/73/33/07/569733307.db2.gz	MXVPSBOLPVXYDJ-OAHLLOKOSA-N	-1	1	490.464	4.338	50	10	biogenic	JICAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@@H](C1=Cc3ccccc3OC1)CC(=O)O2	ZINC000096222010	569739335	/nfs/dbraw/zinc/73/93/35/569739335.db2.gz	MAPLYPSJEZDKJZ-OAHLLOKOSA-N	-1	1	486.432	4.151	50	10	biogenic	JICAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@H](c1cccc3cccnc31)CC(=O)O2	ZINC000096222399	569739492	/nfs/dbraw/zinc/73/94/92/569739492.db2.gz	JNKRJMKMUDGWGM-HNNXBMFYSA-N	-1	1	483.432	4.272	50	10	biogenic	JICAMM
Cc1[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1ccc(S(N)(=O)=O)cc1	ZINC000101114158	569783312	/nfs/dbraw/zinc/78/33/12/569783312.db2.gz	HUSPYQMCABGOEH-MDWZMJQESA-N	-1	1	459.742	4.013	50	10		JICAMM
Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)cc1C	ZINC000003635733	194345343	/nfs/dbraw/zinc/34/53/43/194345343.db2.gz	DEZMGZWMMJOBRF-UHFFFAOYSA-N	-1	1	458.539	4.476	50	10		JICAMM
Cc1c(C(=O)[O-])cccc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)o1	ZINC000012468690	525666535	/nfs/dbraw/zinc/66/65/35/525666535.db2.gz	DWKZRTPCYIDRMM-LFIBNONCSA-N	-1	1	466.902	4.438	50	10		JICAMM
O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccccc4)C3=O)o2)c1	ZINC000002260140	554121437	/nfs/dbraw/zinc/12/14/37/554121437.db2.gz	JIENTYPPRFCUSK-LFIBNONCSA-N	-1	1	452.875	4.130	50	10		JICAMM
COCCN1C(=O)/C(=C/c2cn(Cc3cccc4ccccc43)c3ccccc23)C(=O)[N-]C1=S	ZINC000006288657	554527438	/nfs/dbraw/zinc/52/74/38/554527438.db2.gz	CSVCSGDVMGWGGP-HZHRSRAPSA-N	-1	1	469.566	4.116	50	10		JICAMM
CC[C@@H](C)N1C(=O)C(=Cc2ccc(OC)c(COc3ccc(NC(C)=O)cc3)c2)C(=O)[N-]C1=S	ZINC000008769143	554669855	/nfs/dbraw/zinc/66/98/55/554669855.db2.gz	BMZWLQXGACPUDZ-NWGMWSOJSA-N	-1	1	481.574	4.498	50	10		JICAMM
O=C([O-])c1cccc(COc2ccc(C=C3C(=O)NC(=S)N(c4ccccc4)C3=O)cc2)c1	ZINC000009066315	554885789	/nfs/dbraw/zinc/88/57/89/554885789.db2.gz	HJEZKAMTVRSKSQ-KGENOOAVSA-N	-1	1	458.495	4.206	50	10		JICAMM
COc1ccc(OCCn2cc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)c3ccccc32)cc1	ZINC000009680376	555408251	/nfs/dbraw/zinc/40/82/51/555408251.db2.gz	XHSWOQDSIHNZMW-JJIBRWJFSA-N	-1	1	453.498	4.190	50	10		JICAMM
Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)c(C)n1-c1cc(C(=O)[O-])ccc1C	ZINC000009805476	555517487	/nfs/dbraw/zinc/51/74/87/555517487.db2.gz	SQFROJSRZDDJCM-KEBDBYFISA-N	-1	1	477.517	4.071	50	10		JICAMM
O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(Br)cc(Cl)c1O	ZINC000015745869	555984046	/nfs/dbraw/zinc/98/40/46/555984046.db2.gz	APJSTXGPISYTTQ-SDQBBNPISA-N	-1	1	456.079	4.128	50	10		JICAMM
COC(=O)c1ccc([C@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)cc1	ZINC000096114498	569733639	/nfs/dbraw/zinc/73/36/39/569733639.db2.gz	SGIUGFJOZFTKAT-MRXNPFEDSA-N	-1	1	458.422	4.099	50	10	biogenic	JICAMM
COC(=O)c1ccc([C@@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)cc1	ZINC000096114497	569733711	/nfs/dbraw/zinc/73/37/11/569733711.db2.gz	SGIUGFJOZFTKAT-INIZCTEOSA-N	-1	1	458.422	4.099	50	10	biogenic	JICAMM
COc1ccc([C@@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)c(OC)c1OC	ZINC000096115823	569734927	/nfs/dbraw/zinc/73/49/27/569734927.db2.gz	AARBJSSMMDOSNC-HNNXBMFYSA-N	-1	1	490.464	4.338	50	10	biogenic	JICAMM
O=C1[N-]C(=S)S/C1=C\c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(Br)c1	ZINC000016225434	527056844	/nfs/dbraw/zinc/05/68/44/527056844.db2.gz	KAGWAHOQQDEMTB-ZSOIEALJSA-N	-1	1	490.809	4.359	50	10		JICAMM
O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1)c1ccc([O-])c(O)c1	ZINC000002394158	554181054	/nfs/dbraw/zinc/18/10/54/554181054.db2.gz	PMJUDGXVZMLQMF-UHFFFAOYSA-N	-1	1	483.347	4.478	50	10		JICAMM
CC[C@@H](C)c1ccccc1OCCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OC	ZINC000013894263	555641836	/nfs/dbraw/zinc/64/18/36/555641836.db2.gz	FRHUXRHJEZJJMY-CQSZACIVSA-N	-1	1	488.993	4.234	50	10		JICAMM
Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1	ZINC000012363115	555958677	/nfs/dbraw/zinc/95/86/77/555958677.db2.gz	FOPOSXIYFISPTP-YVLHZVERSA-N	-1	1	497.935	4.416	50	10		JICAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OC(=O)c1ccccc1	ZINC000015769021	555988077	/nfs/dbraw/zinc/98/80/77/555988077.db2.gz	URJCHJDLLQVABI-ZROIWOOFSA-N	-1	1	450.335	4.166	50	10		JICAMM
COc1cc([C@@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc(OC)c1O	ZINC000096114650	569733704	/nfs/dbraw/zinc/73/37/04/569733704.db2.gz	BAPUNIIVIDZWFI-AWEZNQCLSA-N	-1	1	476.437	4.035	50	10	biogenic	JICAMM
COc1ccc([C@@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)c(OC)c1	ZINC000096114739	569733856	/nfs/dbraw/zinc/73/38/56/569733856.db2.gz	MDFFQKXZXYWCNP-INIZCTEOSA-N	-1	1	460.438	4.329	50	10	biogenic	JICAMM
COc1ccc([C@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)c(OC)c1	ZINC000096114740	569733868	/nfs/dbraw/zinc/73/38/68/569733868.db2.gz	MDFFQKXZXYWCNP-MRXNPFEDSA-N	-1	1	460.438	4.329	50	10	biogenic	JICAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@@H](c1cccc(Cl)c1)CC(=O)O2	ZINC000096221267	569738851	/nfs/dbraw/zinc/73/88/51/569738851.db2.gz	KKHJMRXRVFLFOY-CYBMUJFWSA-N	-1	1	466.829	4.377	50	10	biogenic	JICAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@@H](c1ccc(O)c(Cl)c1)CC(=O)O2	ZINC000096221783	569739259	/nfs/dbraw/zinc/73/92/59/569739259.db2.gz	FSHWPGLDNWQJTB-LLVKDONJSA-N	-1	1	482.828	4.082	50	10	biogenic	JICAMM
Cc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1C	ZINC000096222782	569739694	/nfs/dbraw/zinc/73/96/94/569739694.db2.gz	KZMJIFPFKIZZNL-OAHLLOKOSA-N	-1	1	460.438	4.340	50	10	biogenic	JICAMM
CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1	ZINC000100499748	569762589	/nfs/dbraw/zinc/76/25/89/569762589.db2.gz	KXDSHINPCLDVPN-UCQKPKSFSA-N	-1	1	490.589	4.230	50	10		JICAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OC(=O)c1ccco1	ZINC000016247268	520635062	/nfs/dbraw/zinc/63/50/62/520635062.db2.gz	BHQPVAJQBASKOA-JYRVWZFOSA-N	-1	1	454.323	4.149	50	10		JICAMM
Cc1cc(C=C2C(=O)[N-]C(=S)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1	ZINC000033457972	526086872	/nfs/dbraw/zinc/08/68/72/526086872.db2.gz	SETHMFTWFRAPAW-HZHRSRAPSA-N	-1	1	490.585	4.191	50	10		JICAMM
O=C([O-])c1ccccc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)o1	ZINC000000665127	553741766	/nfs/dbraw/zinc/74/17/66/553741766.db2.gz	JQEMJHZOBLEFFA-GZTJUZNOSA-N	-1	1	497.326	4.239	50	10		JICAMM
C[C@H](C(=O)[O-])n1cc(/C=C2/C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21	ZINC000009264605	555039749	/nfs/dbraw/zinc/03/97/49/555039749.db2.gz	SPYSCTQBKXIWMU-RLIURORJSA-N	-1	1	488.352	4.425	50	10		JICAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OC(=O)c1ccccc1F	ZINC000009849427	555551444	/nfs/dbraw/zinc/55/14/44/555551444.db2.gz	XNOSDONUVNZBLG-ZSOIEALJSA-N	-1	1	468.325	4.305	50	10		JICAMM
O=C([O-])c1cccc(COc2ccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)cc2Br)c1	ZINC000010060007	555611735	/nfs/dbraw/zinc/61/17/35/555611735.db2.gz	DQROPKHFVBLPSS-XDHOZWIPSA-N	-1	1	493.313	4.188	50	10		JICAMM
COc1ccc2[nH]c(=O)c([C@@H]3CC(=O)Oc4c(O)c(=O)c5c([O-])cc(-c6ccccc6)oc-5c43)cc2c1	ZINC000096115780	569734727	/nfs/dbraw/zinc/73/47/27/569734727.db2.gz	FHSQUOSTTLAWDT-INIZCTEOSA-N	-1	1	497.459	4.162	50	10	biogenic	JICAMM
CCCCn1c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccc(N(CC)CC)cc3)C2)c(=O)[nH]c1=S	ZINC000101495507	569800363	/nfs/dbraw/zinc/80/03/63/569800363.db2.gz	OHURKDZVUPREGF-LJQANCHMSA-N	-1	1	471.627	4.345	50	10		JICAMM
O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3[O-])[C@@H]2C(=O)N1c1ccc(Cl)cc1	ZINC000137800161	569865307	/nfs/dbraw/zinc/86/53/07/569865307.db2.gz	HXJXFNLBXYUKAK-PWRODBHTSA-N	-1	1	465.849	4.005	50	10		JICAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl	ZINC000001191504	194065927	/nfs/dbraw/zinc/06/59/27/194065927.db2.gz	OFQDKTYPOLAGTH-UHFFFAOYSA-N	-1	1	486.174	4.249	50	10		JICAMM
Cc1cccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(Br)cc4C(=O)[O-])o3)C2=O)c1	ZINC000016266492	524569769	/nfs/dbraw/zinc/56/97/69/524569769.db2.gz	IUVKRFZCARUSNH-WQRHYEAKSA-N	-1	1	467.275	4.177	50	10		JICAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCCOCCOc1ccc(C)cc1	ZINC000009296554	555073268	/nfs/dbraw/zinc/07/32/68/555073268.db2.gz	QCDDWFLVDKFSQK-RCCKNPSSSA-N	-1	1	459.589	4.357	50	10		JICAMM
CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1	ZINC000013575833	555514683	/nfs/dbraw/zinc/51/46/83/555514683.db2.gz	KXDSHINPCLDVPN-OEAKJJBVSA-N	-1	1	490.589	4.230	50	10		JICAMM
COc1cccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])cc(-c5ccc(O)c(O)c5)oc-4c32)c1OC	ZINC000096114313	569733468	/nfs/dbraw/zinc/73/34/68/569733468.db2.gz	BEBKDZODXNFLFY-CQSZACIVSA-N	-1	1	476.437	4.035	50	10	biogenic	JICAMM
COc1ccc(C(=O)c2coc3ccc([O-])c(CN4CCN(CC(F)(F)F)CC4)c23)cc1OC	ZINC000218613418	569883545	/nfs/dbraw/zinc/88/35/45/569883545.db2.gz	GBKLTOKMKMWWHZ-UHFFFAOYSA-N	-1	1	478.467	4.067	50	10		JICAMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC(=O)c1ccccc1Br	ZINC000001001123	194001295	/nfs/dbraw/zinc/00/12/95/194001295.db2.gz	NJVSOOKHRYSMJE-OQLLNIDSSA-N	-1	1	450.335	4.166	50	10		JICAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OC(=O)c1ccc(C)cc1	ZINC000001013869	194003378	/nfs/dbraw/zinc/00/33/78/194003378.db2.gz	WRBFNWUUPIYXSE-OQLLNIDSSA-N	-1	1	464.362	4.474	50	10		JICAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OC(=O)c1cccs1	ZINC000002990781	194196459	/nfs/dbraw/zinc/19/64/59/194196459.db2.gz	ZFYSGVAYMKFLDA-KPKJPENVSA-N	-1	1	456.364	4.227	50	10		JICAMM
O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)N1CCC(Cc2ccccc2)CC1	ZINC000012801691	195139509	/nfs/dbraw/zinc/13/95/09/195139509.db2.gz	VCNQYBDPCSGRQG-UHFFFAOYSA-N	-1	1	495.557	4.196	50	10		JICAMM
O=C([O-])c1ccccc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)o1	ZINC000001203833	526395469	/nfs/dbraw/zinc/39/54/69/526395469.db2.gz	OSMZAPSTSBMZLK-GZTJUZNOSA-N	-1	1	497.326	4.239	50	10		JICAMM
Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4C)o3)C(=O)NC2=S)c(C)c1	ZINC000009323218	555096194	/nfs/dbraw/zinc/09/61/94/555096194.db2.gz	SZTRJQNGFAMBIK-XDHOZWIPSA-N	-1	1	460.511	4.401	50	10		JICAMM
Cc1ccc(C)c(N2C(=O)/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4C)o3)C(=O)NC2=S)c1	ZINC000009323225	555096240	/nfs/dbraw/zinc/09/62/40/555096240.db2.gz	GQOKEXORZJKNCC-XDHOZWIPSA-N	-1	1	460.511	4.401	50	10		JICAMM
CC[C@@H](C)c1ccc(OCCOc2c(Cl)cc(C=C3C(=O)[N-]C(=S)NC3=O)cc2OC)cc1	ZINC000009679233	555404691	/nfs/dbraw/zinc/40/46/91/555404691.db2.gz	SCDMDZSHYPGRNT-CQSZACIVSA-N	-1	1	488.993	4.234	50	10		JICAMM
CCOc1cc(C=C2C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)ccc1O[C@@H](C)C(=O)[O-]	ZINC000015012997	555854698	/nfs/dbraw/zinc/85/46/98/555854698.db2.gz	AHDPRHTVVRYTSC-GZQZNAIASA-N	-1	1	468.531	4.226	50	10		JICAMM
CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2cc(F)ccc2F)N2CCc3ccccc3C2)cc1	ZINC000035349285	569681594	/nfs/dbraw/zinc/68/15/94/569681594.db2.gz	OFSIRMRMJCIRBG-XMMPIXPASA-N	-1	1	471.573	4.109	50	10		JICAMM
CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2cc(F)ccc2F)N2CCc3ccccc3C2)cc1	ZINC000035349286	569681709	/nfs/dbraw/zinc/68/17/09/569681709.db2.gz	OFSIRMRMJCIRBG-DEOSSOPVSA-N	-1	1	471.573	4.109	50	10		JICAMM
COc1cccc(OCCOc2ccc(Br)cc2C=C2SC(=S)[N-]C2=O)c1	ZINC000002961470	194181963	/nfs/dbraw/zinc/18/19/63/194181963.db2.gz	DSTDFYKGRNKXKR-LICLKQGHSA-N	-1	1	466.378	4.404	50	10		JICAMM
CC[C@H](C)N1C(=O)/C(=C/c2ccc3c(c2)CCN3Cc2ccccc2Cl)C(=O)[N-]C1=S	ZINC000009190870	523944440	/nfs/dbraw/zinc/94/44/40/523944440.db2.gz	VQTKYSQZNJSBED-SJPXOZHESA-N	-1	1	453.995	4.328	50	10		JICAMM
Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1C	ZINC000002053837	554012343	/nfs/dbraw/zinc/01/23/43/554012343.db2.gz	QFSJAMUAFAQLGX-FYJGNVAPSA-N	-1	1	473.554	4.240	50	10		JICAMM
O=C(OCc1nc2ccccc2s1)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O	ZINC000009562874	555364580	/nfs/dbraw/zinc/36/45/80/555364580.db2.gz	KOVKJZCAMNKWNY-UHFFFAOYSA-N	-1	1	485.499	4.068	50	10		JICAMM
Cc1ccc(S(=O)(=O)Oc2ccc(C=C3SC(=S)[N-]C3=O)cc2Br)cc1	ZINC000015746011	555984408	/nfs/dbraw/zinc/98/44/08/555984408.db2.gz	FSHCVHWDTBSCFB-DHDCSXOGSA-N	-1	1	470.391	4.014	50	10		JICAMM
O=S(=O)([N-]c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccccc1C(F)(F)F	ZINC000012605744	195051362	/nfs/dbraw/zinc/05/13/62/195051362.db2.gz	DCDHKEZBUHDLSD-UHFFFAOYSA-N	-1	1	474.457	4.446	50	10		JICAMM
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Br)c1OCc1cccc2ccccc21	ZINC000000805300	553784504	/nfs/dbraw/zinc/78/45/04/553784504.db2.gz	NKRSUOKMJXYGDJ-UHFFFAOYSA-N	-1	1	497.370	4.104	50	10		JICAMM
CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCCOc1ccc(Cl)c(C)c1	ZINC000002840221	554372223	/nfs/dbraw/zinc/37/22/23/554372223.db2.gz	AULFIGFDKNHLAM-UHFFFAOYSA-N	-1	1	495.384	4.073	50	10		JICAMM
O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)o2)cc1	ZINC000019877701	555524418	/nfs/dbraw/zinc/52/44/18/555524418.db2.gz	AODNDOZXWAGNBK-GZTJUZNOSA-N	-1	1	452.875	4.130	50	10		JICAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1	ZINC000011667021	555797633	/nfs/dbraw/zinc/79/76/33/555797633.db2.gz	DKBWHMMSTFDUKY-UHFFFAOYSA-N	-1	1	450.523	4.121	50	10		JICAMM
O=C(c1ccccc1)c1ccc([O-])c(C[N@@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1[O-]	ZINC000032932628	556547937	/nfs/dbraw/zinc/54/79/37/556547937.db2.gz	KKLCXADSUGFMAI-UHFFFAOYSA-N	-1	1	471.479	4.455	50	10		JICAMM
O=C(c1ccccc1)c1ccc([O-])c(C[N@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1[O-]	ZINC000032932628	556547938	/nfs/dbraw/zinc/54/79/38/556547938.db2.gz	KKLCXADSUGFMAI-UHFFFAOYSA-N	-1	1	471.479	4.455	50	10		JICAMM
COc1cc([C@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc(OC)c1O	ZINC000096114651	569733727	/nfs/dbraw/zinc/73/37/27/569733727.db2.gz	BAPUNIIVIDZWFI-CQSZACIVSA-N	-1	1	476.437	4.035	50	10	biogenic	JICAMM
COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])cc(-c5ccc(O)c(O)c5)oc-4c32)c(OC)c1	ZINC000096115862	569734906	/nfs/dbraw/zinc/73/49/06/569734906.db2.gz	YTVHKTSCFDRXRH-OAHLLOKOSA-N	-1	1	476.437	4.035	50	10	biogenic	JICAMM
Cn1c(=O)c([C@@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)cc2ccccc21	ZINC000096116218	569735103	/nfs/dbraw/zinc/73/51/03/569735103.db2.gz	YQVGXBNEJFUMAU-INIZCTEOSA-N	-1	1	481.460	4.164	50	10	biogenic	JICAMM
CC[C@@H](C)[N-]S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(Cc1c(O)ccc3ccccc31)C2	ZINC000299772103	570176020	/nfs/dbraw/zinc/17/60/20/570176020.db2.gz	ZGSSRBTWYYGTPR-OAHLLOKOSA-N	-1	1	488.631	4.029	50	10		JICAMM
Cc1ccc([C@H](CCNC=C2C(=O)[N-]C(=S)N(C3CCCCC3)C2=O)c2ccco2)cc1	ZINC000001772876	194137298	/nfs/dbraw/zinc/13/72/98/194137298.db2.gz	MMAQPGHSTRHRQU-PVKQIQIRSA-N	-1	1	451.592	4.160	50	10		JICAMM
O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccccc4F)C3=O)o2)cc1Cl	ZINC000002967158	194184838	/nfs/dbraw/zinc/18/48/38/194184838.db2.gz	NPDUKDYZZDIREN-GXDHUFHOSA-N	-1	1	470.865	4.269	50	10		JICAMM
O=C1NC(=S)N(c2cccc(Br)c2)C(=O)/C1=C\c1cc(Cl)cc(Cl)c1[O-]	ZINC000009933361	195025279	/nfs/dbraw/zinc/02/52/79/195025279.db2.gz	NTDAYASFYOMURL-XGICHPGQSA-N	-1	1	472.147	4.293	50	10		JICAMM
CC1=CC(C)(C)N2C(=O)C(=C3SC(=S)[N-]C3=O)c3cc(OC(=O)c4cccs4)cc1c32	ZINC000012631197	195063463	/nfs/dbraw/zinc/06/34/63/195063463.db2.gz	PNLPIIROUAMZCB-ICFOKQHNSA-N	-1	1	468.581	4.368	50	10		JICAMM
Cc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C(=O)NC2=S)cc1	ZINC000008749104	554651699	/nfs/dbraw/zinc/65/16/99/554651699.db2.gz	LMMKXGUUUSMBCX-BOPFTXTBSA-N	-1	1	466.902	4.438	50	10		JICAMM
COc1cccc([C@@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)c1OC	ZINC000096114134	569733264	/nfs/dbraw/zinc/73/32/64/569733264.db2.gz	IXKURLIOXAABTK-HNNXBMFYSA-N	-1	1	460.438	4.329	50	10	biogenic	JICAMM
CSc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1	ZINC000096222404	569739510	/nfs/dbraw/zinc/73/95/10/569739510.db2.gz	QMFRTCFODFGHMX-AWEZNQCLSA-N	-1	1	478.478	4.445	50	10	biogenic	JICAMM
O=C1[N-]C(=S)N(Cc2ccccc2)C(=O)C1=CNCCC(c1ccccc1)c1ccccc1	ZINC000101059251	569780649	/nfs/dbraw/zinc/78/06/49/569780649.db2.gz	IWFIPBSUPFIDSU-MOHJPFBDSA-N	-1	1	455.583	4.126	50	10		JICAMM
CCc1nnc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccc(C)c(C)c4)N=C3C)cc2)s1	ZINC000104001403	569839749	/nfs/dbraw/zinc/83/97/49/569839749.db2.gz	WGIQIFRORHYKTB-DEDYPNTBSA-N	-1	1	496.618	4.237	50	10		JICAMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cc(SCCC(=O)[O-])c(O)c2ccccc12	ZINC000008870820	554765690	/nfs/dbraw/zinc/76/56/90/554765690.db2.gz	YOCWDNKQJFAVFK-UHFFFAOYSA-N	-1	1	462.505	4.130	50	10		JICAMM
COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1	ZINC000009233978	555007245	/nfs/dbraw/zinc/00/72/45/555007245.db2.gz	HAUDUWDZFXGUFR-YBFXNURJSA-N	-1	1	478.888	4.087	50	10		JICAMM
Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1	ZINC000012363713	555958917	/nfs/dbraw/zinc/95/89/17/555958917.db2.gz	TUUXRHRWFDRGOG-LDADJPATSA-N	-1	1	479.945	4.277	50	10		JICAMM
Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1	ZINC000012363710	555958987	/nfs/dbraw/zinc/95/89/87/555958987.db2.gz	NYHYHCXVJZBHHX-LDADJPATSA-N	-1	1	479.945	4.277	50	10		JICAMM
CCC(=O)NCCc1c(C=C2C(=O)[N-]C(=S)N(Cc3ccc(F)cc3)C2=O)[nH]c2ccccc21	ZINC000017251489	556247851	/nfs/dbraw/zinc/24/78/51/556247851.db2.gz	RJCIAAGCGAPCEM-UYRXBGFRSA-N	-1	1	478.549	4.043	50	10		JICAMM
O=C1C[C@@H](c2cccc(OC(F)F)c2)c2c(cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc2-3)O1	ZINC000096222119	569739307	/nfs/dbraw/zinc/73/93/07/569739307.db2.gz	HFQKANBCCICQRQ-ZDUSSCGKSA-N	-1	1	498.390	4.325	50	10	biogenic	JICAMM
CCN(Cc1ccccc1)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2cccnc2)cc1	ZINC000229972849	570043028	/nfs/dbraw/zinc/04/30/28/570043028.db2.gz	TYDUPYDEJLIJOE-WRALFONMSA-N	-1	1	498.505	4.212	50	10		JICAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(OCc2cccc3ccccc32)c(Br)c1	ZINC000001198792	194068348	/nfs/dbraw/zinc/06/83/48/194068348.db2.gz	QKULCPWCAWDDNY-UHFFFAOYSA-N	-1	1	467.344	4.096	50	10		JICAMM
O=C1C(=CNc2cc([N+](=O)[O-])ccc2[O-])C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1	ZINC000001230471	194076628	/nfs/dbraw/zinc/07/66/28/194076628.db2.gz	BAVNXLNTSPMAED-UHFFFAOYSA-N	-1	1	456.499	4.052	50	10		JICAMM
Cc1cc(S(=O)(=O)[N-]c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)c(C)s1	ZINC000012605366	195050675	/nfs/dbraw/zinc/05/06/75/195050675.db2.gz	ZEOYARLRBXUDOD-UHFFFAOYSA-N	-1	1	494.616	4.128	50	10		JICAMM
CCOc1cc2[n-]c(=S)n(CCCN3CCN(c4ccc(OC)cc4)CC3)c(=O)c2cc1OCC	ZINC000020644595	195194491	/nfs/dbraw/zinc/19/44/91/195194491.db2.gz	ROEPCUBKZTZITB-UHFFFAOYSA-N	-1	1	498.649	4.077	50	10		JICAMM
C[C@@H](C(=O)[O-])n1cc(/C=C2/C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21	ZINC000009264602	555039637	/nfs/dbraw/zinc/03/96/37/555039637.db2.gz	SPYSCTQBKXIWMU-HOXUKUGESA-N	-1	1	488.352	4.425	50	10		JICAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OCCOc1ccccc1	ZINC000009659359	555363040	/nfs/dbraw/zinc/36/30/40/555363040.db2.gz	LIQKVTDZQWLOQS-WJDWOHSUSA-N	-1	1	466.378	4.404	50	10		JICAMM
CCN(Cc1ccccc1)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccnc2)cc1	ZINC000011859303	555838508	/nfs/dbraw/zinc/83/85/08/555838508.db2.gz	TYDUPYDEJLIJOE-HWBMXIPRSA-N	-1	1	498.505	4.212	50	10		JICAMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1ccc(I)cc1	ZINC000022215373	555884869	/nfs/dbraw/zinc/88/48/69/555884869.db2.gz	VWPCJUPODWNBJG-CXUHLZMHSA-N	-1	1	483.352	4.368	50	10		JICAMM
Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1	ZINC000022215824	555885204	/nfs/dbraw/zinc/88/52/04/555885204.db2.gz	WJXDVSAQHFNZNH-YBFXNURJSA-N	-1	1	479.945	4.277	50	10		JICAMM
O=C1C[C@@H](c2ccc3c(c2)OCCO3)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1	ZINC000096115513	569734549	/nfs/dbraw/zinc/73/45/49/569734549.db2.gz	SYFWJDDMJBREQK-HNNXBMFYSA-N	-1	1	458.422	4.083	50	10	biogenic	JICAMM
COc1ccc([C@@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)cc1OC	ZINC000096115986	569734931	/nfs/dbraw/zinc/73/49/31/569734931.db2.gz	UDZUGYBUAQIGPE-HNNXBMFYSA-N	-1	1	460.438	4.329	50	10	biogenic	JICAMM
Cc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1C	ZINC000096222780	569739667	/nfs/dbraw/zinc/73/96/67/569739667.db2.gz	KZMJIFPFKIZZNL-HNNXBMFYSA-N	-1	1	460.438	4.340	50	10	biogenic	JICAMM
CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000100535547	569764079	/nfs/dbraw/zinc/76/40/79/569764079.db2.gz	BDZVOHIRHOLFRY-DEDYPNTBSA-N	-1	1	467.576	4.279	50	10		JICAMM
O=C([O-])c1cccc(-n2cccc2C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1	ZINC000001279033	194081256	/nfs/dbraw/zinc/08/12/56/194081256.db2.gz	CSSAYQKDDVFGIT-LDADJPATSA-N	-1	1	451.891	4.072	50	10		JICAMM
CCN(CC)S(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(C)cc3C)c2=O)c(C)c1	ZINC000009934468	195027032	/nfs/dbraw/zinc/02/70/32/195027032.db2.gz	SRIYWHLREFTYLO-QNGOZBTKSA-N	-1	1	454.596	4.361	50	10		JICAMM
O=C([O-])COc1c(Cl)cc(C=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1Cl	ZINC000033321519	527615246	/nfs/dbraw/zinc/61/52/46/527615246.db2.gz	HDYNQLDBCTVPHC-SDQBBNPISA-N	-1	1	451.287	4.128	50	10		JICAMM
COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1	ZINC000015229360	555888729	/nfs/dbraw/zinc/88/87/29/555888729.db2.gz	HAUDUWDZFXGUFR-ODLFYWEKSA-N	-1	1	478.888	4.087	50	10		JICAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc([O-])c1-3)[C@@H](c1ccc(O)c(Cl)c1)CC(=O)O2	ZINC000096113838	569732936	/nfs/dbraw/zinc/73/29/36/569732936.db2.gz	UTXKRURIKMXQEC-GFCCVEGCSA-N	-1	1	466.829	4.377	50	10	biogenic	JICAMM
O=C1C[C@H](c2cccc3nccnc32)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1	ZINC000096115799	569734683	/nfs/dbraw/zinc/73/46/83/569734683.db2.gz	VKLLOFFWHHBLGD-OAHLLOKOSA-N	-1	1	452.422	4.255	50	10	biogenic	JICAMM
COc1ccc([C@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)c(OC)c1OC	ZINC000096115824	569734807	/nfs/dbraw/zinc/73/48/07/569734807.db2.gz	AARBJSSMMDOSNC-OAHLLOKOSA-N	-1	1	490.464	4.338	50	10	biogenic	JICAMM
Cn1c(=O)c([C@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)cc2ccccc21	ZINC000096116219	569735036	/nfs/dbraw/zinc/73/50/36/569735036.db2.gz	YQVGXBNEJFUMAU-MRXNPFEDSA-N	-1	1	481.460	4.164	50	10	biogenic	JICAMM
O=C1C[C@@H](c2c[nH]nc2-c2ccccc2)c2c(cc([O-])c3c2OC(c2ccc(O)c(O)c2)C(=O)C3=O)O1	ZINC000096220954	569738543	/nfs/dbraw/zinc/73/85/43/569738543.db2.gz	PGSNZTYVBQXFGD-AWEZNQCLSA-N	-1	1	498.447	4.114	50	10	biogenic	JICAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@H](C1=Cc3ccccc3OC1)CC(=O)O2	ZINC000096222009	569739241	/nfs/dbraw/zinc/73/92/41/569739241.db2.gz	MAPLYPSJEZDKJZ-HNNXBMFYSA-N	-1	1	486.432	4.151	50	10	biogenic	JICAMM
CSc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1	ZINC000096222405	569739477	/nfs/dbraw/zinc/73/94/77/569739477.db2.gz	QMFRTCFODFGHMX-CQSZACIVSA-N	-1	1	478.478	4.445	50	10	biogenic	JICAMM
O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@@H](c1cccc3cccnc31)CC(=O)O2	ZINC000096222401	569739523	/nfs/dbraw/zinc/73/95/23/569739523.db2.gz	JNKRJMKMUDGWGM-OAHLLOKOSA-N	-1	1	483.432	4.272	50	10	biogenic	JICAMM
CN(C)c1ccc(CNC(=O)[C@H]2CCCN(c3nc(=O)c4scc(-c5ccccc5)c4[n-]3)C2)cc1	ZINC000049421205	569846950	/nfs/dbraw/zinc/84/69/50/569846950.db2.gz	KDKZYBLCVIJTRF-FQEVSTJZSA-N	-1	1	487.629	4.250	50	10		JICAMM
CC[C@H](C)c1ccc(OCCOc2c(Cl)cc(C=C3C(=O)[N-]C(=S)NC3=O)cc2OC)cc1	ZINC000013893883	522038204	/nfs/dbraw/zinc/03/82/04/522038204.db2.gz	SCDMDZSHYPGRNT-AWEZNQCLSA-N	-1	1	488.993	4.234	50	10		JICAMM
Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1	ZINC000002158869	554073801	/nfs/dbraw/zinc/07/38/01/554073801.db2.gz	MUEXSBZJBRTIHR-LICLKQGHSA-N	-1	1	497.935	4.416	50	10		JICAMM
COC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)cc21	ZINC000008439260	554590666	/nfs/dbraw/zinc/59/06/66/554590666.db2.gz	FMWMKCFIOAVLMP-UHFFFAOYSA-N	-1	1	475.478	4.104	50	10		JICAMM
O=c1cc(CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c2cc(O)c([O-])cc2o1	ZINC000009670279	555386945	/nfs/dbraw/zinc/38/69/45/555386945.db2.gz	LDTCDNAGOQJAAG-UHFFFAOYSA-N	-1	1	476.485	4.394	50	10		JICAMM
COc1cc(C=C2C(=O)NC(=S)N(c3ccc(C(C)(C)C)cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000013801143	555621330	/nfs/dbraw/zinc/62/13/30/555621330.db2.gz	MVPSIEZLMATENJ-GZTJUZNOSA-N	-1	1	468.531	4.128	50	10		JICAMM
COc1cccc(OCCOc2ccc(Br)cc2C=C2SC(=S)[N-]C2=O)c1	ZINC000013899371	555645769	/nfs/dbraw/zinc/64/57/69/555645769.db2.gz	DSTDFYKGRNKXKR-YVLHZVERSA-N	-1	1	466.378	4.404	50	10		JICAMM
Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2C=C2SC(=S)[N-]C2=O)cc1	ZINC000015746025	555984398	/nfs/dbraw/zinc/98/43/98/555984398.db2.gz	WEGBEAAWLTYRAE-DHDCSXOGSA-N	-1	1	470.391	4.014	50	10		JICAMM
Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000095471033	569723299	/nfs/dbraw/zinc/72/32/99/569723299.db2.gz	HVARKFFXFLPRFD-CJLVFECKSA-N	-1	1	452.580	4.197	50	10		JICAMM
COc1cc(OC)c([C@@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc1OC	ZINC000096114071	569733291	/nfs/dbraw/zinc/73/32/91/569733291.db2.gz	MXVPSBOLPVXYDJ-HNNXBMFYSA-N	-1	1	490.464	4.338	50	10	biogenic	JICAMM
COc1cc([C@H]2CC(=O)Oc3c(O)c([O-])c4c(=O)cc(-c5ccccc5)oc4c32)cc(OC)c1OC	ZINC000096115587	569734608	/nfs/dbraw/zinc/73/46/08/569734608.db2.gz	CKLCLOBIRGAOTC-OAHLLOKOSA-N	-1	1	490.464	4.338	50	10	biogenic	JICAMM
COc1ccc2[nH]c(=O)c([C@H]3CC(=O)Oc4c(O)c(=O)c5c([O-])cc(-c6ccccc6)oc-5c43)cc2c1	ZINC000096115781	569734739	/nfs/dbraw/zinc/73/47/39/569734739.db2.gz	FHSQUOSTTLAWDT-MRXNPFEDSA-N	-1	1	497.459	4.162	50	10	biogenic	JICAMM
COC(=O)C[C@H]1c2c(nc3sccn32)Oc2cc(=O)c3c([O-])cc(-c4ccc(O)c(O)c4)oc-3c21	ZINC000096220949	569738548	/nfs/dbraw/zinc/73/85/48/569738548.db2.gz	OTOKYHPOJGLBIC-LLVKDONJSA-N	-1	1	492.465	4.087	50	10	biogenic	JICAMM
O=C1C[C@H](c2cccc(OC(F)F)c2)c2c(cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc2-3)O1	ZINC000096222121	569739223	/nfs/dbraw/zinc/73/92/23/569739223.db2.gz	HFQKANBCCICQRQ-CYBMUJFWSA-N	-1	1	498.390	4.325	50	10	biogenic	JICAMM
COc1ccc(C(=O)c2coc3ccc([O-])c(CN4CCN(C(=O)OC(C)(C)C)CC4)c23)cc1OC	ZINC000218457163	569883324	/nfs/dbraw/zinc/88/33/24/569883324.db2.gz	DGYGZSINDQCHMX-UHFFFAOYSA-N	-1	1	496.560	4.439	50	10		JICAMM