smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)C(=NNc1ccc(-n2c(C)nc3ccc(Br)cc3c2=O)cc1)C(C)=O	ZINC000001652573	194130631	/nfs/dbraw/zinc/13/06/31/194130631.db2.gz	VLMNOKHRICMBLE-PLRJNAJWSA-N	0	0	471.311	3.377	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c(OC)c(OC)c1	ZINC000004787696	194399302	/nfs/dbraw/zinc/39/93/02/194399302.db2.gz	CTIRFMRWNXVNFA-DRWCTHJISA-N	0	0	487.549	3.277	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c(OC)c(OC)c1	ZINC000004787713	194399323	/nfs/dbraw/zinc/39/93/23/194399323.db2.gz	CTIRFMRWNXVNFA-NQZBTDCJSA-N	0	0	487.549	3.277	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c(OC)c(OC)c1	ZINC000004787705	194399358	/nfs/dbraw/zinc/39/93/58/194399358.db2.gz	CTIRFMRWNXVNFA-DYHNYNMBSA-N	0	0	487.549	3.277	40	30		JGEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@]12c1cc(Br)ccc1NC2=O	ZINC000009926789	195024701	/nfs/dbraw/zinc/02/47/01/195024701.db2.gz	SJHPGPUJDVQYPI-BSNNYGBQSA-N	0	0	499.317	3.396	40	30		JGEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@]12c1ccccc1N(C(C)=O)C2=O	ZINC000009926772	195024710	/nfs/dbraw/zinc/02/47/10/195024710.db2.gz	QOEXAMCICIKAQC-OQRWROFFSA-N	0	0	490.487	3.121	40	30		JGEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@]12c1ccccc1N(CC)C2=O	ZINC000009926767	195024761	/nfs/dbraw/zinc/02/47/61/195024761.db2.gz	TWHVZDGRZICPDK-SOKVYYICSA-N	0	0	458.514	3.455	40	30		JGEBRN
COC(=O)C1=C(C)N(c2ccccc2)C(=Cc2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)C1=O	ZINC000058882359	195386062	/nfs/dbraw/zinc/38/60/62/195386062.db2.gz	DFLYRNGSKJOBMV-IQDKPADRSA-N	0	0	476.529	3.238	40	30		JGEBRN
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1ccccc1C#N	ZINC000059139949	195392901	/nfs/dbraw/zinc/39/29/01/195392901.db2.gz	QICBNIJQWIZPCS-UHFFFAOYSA-N	0	0	461.543	3.473	40	30		JGEBRN
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC	ZINC000009260584	518315074	/nfs/dbraw/zinc/31/50/74/518315074.db2.gz	OIPGVBJYZJUTRU-WOJGMQOQSA-N	0	0	498.333	3.310	40	30		JGEBRN
CC(=O)N1C(=O)/C(=C2\S/C(=N\c3ccc(O)cc3)NC2=O)c2cc(Br)ccc21	ZINC000012274869	519480891	/nfs/dbraw/zinc/48/08/91/519480891.db2.gz	LTHPUSZBZAPSCQ-NXVVXOECSA-N	0	0	458.293	3.310	40	30		JGEBRN
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	ZINC000032639568	519904692	/nfs/dbraw/zinc/90/46/92/519904692.db2.gz	IAQQLBBZFVCEJY-QJGXAYKQSA-N	0	0	478.377	3.083	40	30		JGEBRN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OCC	ZINC000035898318	519973524	/nfs/dbraw/zinc/97/35/24/519973524.db2.gz	GGMCUTIAFABYPX-PDXHDDNESA-N	0	0	471.550	3.278	40	30		JGEBRN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OCC	ZINC000035898317	519973740	/nfs/dbraw/zinc/97/37/40/519973740.db2.gz	GGMCUTIAFABYPX-UPKQVVFYSA-N	0	0	471.550	3.278	40	30		JGEBRN
CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@H]1O	ZINC000043226805	519990658	/nfs/dbraw/zinc/99/06/58/519990658.db2.gz	SHBAKEKBTCPUFI-QLBRKBSLSA-N	0	0	481.634	3.469	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC	ZINC000033782066	520208962	/nfs/dbraw/zinc/20/89/62/520208962.db2.gz	MGFBNJMQROFRIL-ZTHZXAOBSA-N	0	0	487.549	3.279	40	30		JGEBRN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC	ZINC000035898291	520255490	/nfs/dbraw/zinc/25/54/90/520255490.db2.gz	WODLHXOBZNBHGL-UPKQVVFYSA-N	0	0	471.550	3.278	40	30		JGEBRN
CCOc1cc(N2/C(=N\C(=O)CC)S[C@H]3CS(=O)(=O)C[C@H]32)cc(Br)c1OCC	ZINC000016741046	520748606	/nfs/dbraw/zinc/74/86/06/520748606.db2.gz	BOZDIVQKCYPLJO-KBNLPLALSA-N	0	0	491.429	3.258	40	30		JGEBRN
CCOc1cc(N2/C(=N\C(=O)CC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc(Br)c1OCC	ZINC000016741049	520749109	/nfs/dbraw/zinc/74/91/09/520749109.db2.gz	BOZDIVQKCYPLJO-TWWVUAAXSA-N	0	0	491.429	3.258	40	30		JGEBRN
CCN(CC)S(=O)(=O)c1ccc(N=NCc2cc(OC)c(OC)c(OC)c2)c([N+](=O)[O-])c1	ZINC000009442985	520799080	/nfs/dbraw/zinc/79/90/80/520799080.db2.gz	JRCVJAKSVCILCF-FYJGNVAPSA-N	0	0	466.516	3.097	40	30		JGEBRN
CCOc1ccc(S(=O)(=O)Oc2cccc(/C=N/N=C3\NC(=O)[C@@H](C(C)C)S3)c2)cc1	ZINC000009090632	521213946	/nfs/dbraw/zinc/21/39/46/521213946.db2.gz	PVGJWYJOGNTYOF-PPRFWAEMSA-N	0	0	461.565	3.431	40	30		JGEBRN
CCOC(=O)c1ccc(-n2c(C)cc(CN=Nc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])c2C)cc1	ZINC000009137111	521461414	/nfs/dbraw/zinc/46/14/14/521461414.db2.gz	XNZOGWQLHWSBMW-ZMOGYAJESA-N	0	0	485.522	3.272	40	30		JGEBRN
COc1c(Br)cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)cc1Br	ZINC000016194496	521777113	/nfs/dbraw/zinc/77/71/13/521777113.db2.gz	PIGGWKNAADAQSO-ODCIPOBUSA-N	0	0	489.143	3.432	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(F)c2)cc1OC	ZINC000032507503	523886460	/nfs/dbraw/zinc/88/64/60/523886460.db2.gz	PCWQUWZOMQYVMQ-XIRWQIPHSA-N	0	0	498.985	3.340	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)c(OC)c1	ZINC000004786810	523943557	/nfs/dbraw/zinc/94/35/57/523943557.db2.gz	IZKUVSALUQSCAC-WHIIXXIBSA-N	0	0	457.523	3.268	40	30		JGEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1Br	ZINC000020561938	523970811	/nfs/dbraw/zinc/97/08/11/523970811.db2.gz	KIQSPOBPEDAXME-OYYNGEPBSA-N	0	0	492.366	3.252	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	ZINC000032507294	524377765	/nfs/dbraw/zinc/37/77/65/524377765.db2.gz	XBYGCJWZGNTZMZ-UECIEQQWSA-N	0	0	468.959	3.332	40	30		JGEBRN
Cc1c(CN=Nc2ncnc(N)c2[N+](=O)[O-])c2ccccn2c1C(=O)c1cccc([N+](=O)[O-])c1	ZINC000009090269	525520477	/nfs/dbraw/zinc/52/04/77/525520477.db2.gz	FUUHEQAKQWHVNV-KIBLKLHPSA-N	0	0	460.410	3.113	40	30		JGEBRN
COc1cccc(C(=O)[C@H]2[C@H](c3ccncc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N32)c1	ZINC000012371528	525840561	/nfs/dbraw/zinc/84/05/61/525840561.db2.gz	DARMLEKYZGGPMD-MZLPPYGWSA-N	0	0	450.498	3.336	40	30		JGEBRN
Cc1ccc(-n2c(=O)/c(=C/c3c(F)cccc3Cl)s/c2=C(\C#N)C(=O)N2CCCC2)cc1	ZINC000033405831	525892002	/nfs/dbraw/zinc/89/20/02/525892002.db2.gz	OIAFQACFUMEJOM-CYMCLJIGSA-N	0	0	467.953	3.125	40	30		JGEBRN
N#Cc1nc(/C=C/c2ccc([N+](=O)[O-])cc2)oc1N1CCN(C(=O)COc2ccc(F)cc2)CC1	ZINC000036628829	526786079	/nfs/dbraw/zinc/78/60/79/526786079.db2.gz	UQMASEXLQHCFHV-XCVCLJGOSA-N	0	0	477.452	3.492	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	ZINC000032634553	526981411	/nfs/dbraw/zinc/98/14/11/526981411.db2.gz	DPLGAJXJFDLEHO-SFEXGQDGSA-N	0	0	481.393	3.130	40	30		JGEBRN
O=C(CSc1nnc(NN=Cc2cc(Br)ccc2O)[nH]1)NCc1ccc(F)cc1	ZINC000020457868	527048666	/nfs/dbraw/zinc/04/86/66/527048666.db2.gz	IHIHRDCRERSBEX-LSFURLLWSA-N	0	0	479.335	3.266	40	30		JGEBRN
O=[N+]([O-])c1ccc(N=NC(COc2nsnc2N2CCOCC2)c2ccccc2)c([N+](=O)[O-])c1	ZINC000012136881	527358530	/nfs/dbraw/zinc/35/85/30/527358530.db2.gz	RMLBMMUUTNDHOF-XLNRJJMWSA-N	0	0	485.482	3.086	40	30		JGEBRN
COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)cc1	ZINC000001090047	553906293	/nfs/dbraw/zinc/90/62/93/553906293.db2.gz	LODYUXWNAKWGAV-UYTMDOHCSA-N	0	0	451.478	3.397	40	30		JGEBRN
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N/c2ccc3ccccc3c2)cc1	ZINC000001655560	553981683	/nfs/dbraw/zinc/98/16/83/553981683.db2.gz	DFTFGWNVJOQOOH-HKOYGPOVSA-N	0	0	490.603	3.349	40	30		JGEBRN
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1	ZINC000002059818	554016472	/nfs/dbraw/zinc/01/64/72/554016472.db2.gz	BKJVLZYRJLLFER-LHBRDVBXSA-N	0	0	460.555	3.363	40	30		JGEBRN
O=[N+]([O-])c1ccccc1/C=N\N=c1/[nH][nH]/c(=N\N=C/c2ccccc2[N+](=O)[O-])c2ccccc21	ZINC000004946387	554483431	/nfs/dbraw/zinc/48/34/31/554483431.db2.gz	UAKRYNFGEAHMRE-GACBQCINSA-N	0	0	456.422	3.182	40	30		JGEBRN
COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4cccc(C#N)c4)ccc(=O)n2C3)cc1	ZINC000008295045	554564795	/nfs/dbraw/zinc/56/47/95/554564795.db2.gz	UZMLCZBVSCHHEW-AZUAARDMSA-N	0	0	461.543	3.204	40	30	biogenic,in-vitro	JGEBRN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1	ZINC000008834234	554731931	/nfs/dbraw/zinc/73/19/31/554731931.db2.gz	JWNRLSIIPPIZQI-DRGFOCDESA-N	0	0	457.577	3.453	40	30		JGEBRN
C/C(CCc1ccc2c(c1)OCO2)=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccccc2F)S1	ZINC000013151480	555358776	/nfs/dbraw/zinc/35/87/76/555358776.db2.gz	UPRAQWFUJMSLDD-KXQYEYADSA-N	0	0	456.499	3.479	40	30		JGEBRN
Cc1cc(I)ccc1NC(=O)CSc1sc2c([nH]c(=O)[nH]c2=O)c1C#N	ZINC000013568745	555507143	/nfs/dbraw/zinc/50/71/43/555507143.db2.gz	BSENMNVRSPHVQO-UHFFFAOYSA-N	0	0	498.327	3.206	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1	ZINC000010001039	555590098	/nfs/dbraw/zinc/59/00/98/555590098.db2.gz	ACFVLGVRUGWUQR-UHFFFAOYSA-N	0	0	467.551	3.142	40	30		JGEBRN
CC(=NNc1nnc(SCCC(=O)Nc2cccc(N3CCCC3=O)c2)[nH]1)c1ccccn1	ZINC000020159939	555677062	/nfs/dbraw/zinc/67/70/62/555677062.db2.gz	VNAZRXPNPWINKJ-CVKSISIWSA-N	0	0	464.555	3.284	40	30		JGEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	ZINC000010336784	555691539	/nfs/dbraw/zinc/69/15/39/555691539.db2.gz	VDCVBIDORXCACP-CQSZACIVSA-N	0	0	465.959	3.058	40	30		JGEBRN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	ZINC000020190439	555691542	/nfs/dbraw/zinc/69/15/42/555691542.db2.gz	NDEIPTGPBLIWOR-JBZDTAIVSA-N	0	0	489.590	3.310	40	30		JGEBRN
Cn1c2nc(N=NCc3ccccc3Cl)n(CCCc3ccccc3)c2c(=O)n(C)c1=O	ZINC000012551652	556033621	/nfs/dbraw/zinc/03/36/21/556033621.db2.gz	WPPGSQCYYVYLKI-MFKUBSTISA-N	0	0	450.930	3.166	40	30		JGEBRN
Cc1ccccc1Cn1c(NN=Cc2c(F)cccc2Cl)nc2c1c(=O)n(C)c(=O)n2C	ZINC000012558828	556048870	/nfs/dbraw/zinc/04/88/70/556048870.db2.gz	FWTKGFQGFWLIJT-OPEKNORGSA-N	0	0	454.893	3.029	40	30		JGEBRN
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1ccc(OC)cc1OC	ZINC000015980795	556099430	/nfs/dbraw/zinc/09/94/30/556099430.db2.gz	HCDKWQKFIQFCFH-KGENOOAVSA-N	0	0	450.517	3.479	40	30		JGEBRN
Cc1cc(C(=O)/C(C#N)=N/c2ccc(N(C)C)cc2)c(CN2C(=O)c3ccccc3C2=O)c(=O)n1C	ZINC000016970666	556192232	/nfs/dbraw/zinc/19/22/32/556192232.db2.gz	DOZALBJQGXNOAB-BYNJWEBRSA-N	0	0	481.512	3.035	40	30		JGEBRN
C=C(C)C(=O)OCCOC(=O)NCC[C@H](C)CC(C)(C)CNC(=O)OCCOC(=O)C(=C)C	ZINC000025724619	556231458	/nfs/dbraw/zinc/23/14/58/556231458.db2.gz	UEKHZPDUBLCUHN-SFHVURJKSA-N	0	0	470.563	3.120	40	30		JGEBRN
Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(F)cc23)NC(=O)CSc2nnc(N)s2)n1	ZINC000018077298	556284086	/nfs/dbraw/zinc/28/40/86/556284086.db2.gz	SEJMGTZPJXNVCE-UHFFFAOYSA-N	0	0	499.601	3.067	40	30		JGEBRN
CN(C)c1ccc(/C=c2\s/c(=C(\C#N)C(=O)Nc3ccccc3)n(-c3ccccc3)c2=O)cc1	ZINC000027642180	556301360	/nfs/dbraw/zinc/30/13/60/556301360.db2.gz	CAHBLORCMBOPEO-UCWFAJGKSA-N	0	0	466.566	3.107	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2Cl)cc1	ZINC000032503663	556437756	/nfs/dbraw/zinc/43/77/56/556437756.db2.gz	OQGYGDWVLWFJJB-RRQHQGNBSA-N	0	0	464.996	3.188	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	ZINC000032503768	556438019	/nfs/dbraw/zinc/43/80/19/556438019.db2.gz	IBRQRUIHGNESQG-FYSZDROOSA-N	0	0	464.996	3.188	40	30		JGEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	ZINC000032504010	556438320	/nfs/dbraw/zinc/43/83/20/556438320.db2.gz	UBVBBSKDIYRQOH-OLRZEJHZSA-N	0	0	452.960	3.319	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2OC)cc1	ZINC000032504892	556438902	/nfs/dbraw/zinc/43/89/02/556438902.db2.gz	XMIZXVFYNWZTPP-FYSZDROOSA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2)cc1	ZINC000032506735	556440232	/nfs/dbraw/zinc/44/02/32/556440232.db2.gz	IPVKQARMVIBFKI-QNWGQDPCSA-N	0	0	495.420	3.302	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)cc1OC	ZINC000032508118	556442820	/nfs/dbraw/zinc/44/28/20/556442820.db2.gz	FSKITYOXUMFIKM-PTOKGBLOSA-N	0	0	480.995	3.201	40	30		JGEBRN
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	ZINC000032634791	556455929	/nfs/dbraw/zinc/45/59/29/556455929.db2.gz	ZZQJVJDLNIEEET-LHUFXSHWSA-N	0	0	472.922	3.299	40	30		JGEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	ZINC000032635388	556457191	/nfs/dbraw/zinc/45/71/91/556457191.db2.gz	IZMSXRCARWBMGF-YQBFYPLFSA-N	0	0	494.422	3.120	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OCC)c1	ZINC000033834235	569635928	/nfs/dbraw/zinc/63/59/28/569635928.db2.gz	UBYLLCXTICKNRO-XFPJRNFQSA-N	0	0	457.523	3.357	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000033834318	569636008	/nfs/dbraw/zinc/63/60/08/569636008.db2.gz	IKVKCCJSKVHMFR-YIILKADPSA-N	0	0	487.549	3.279	40	30		JGEBRN
C=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1/C(=O)N(C2CCCCC2)N=C1C	ZINC000033908603	569637373	/nfs/dbraw/zinc/63/73/73/569637373.db2.gz	BOFMOFHIENUQBW-CBAIGBLSSA-N	0	0	466.632	3.105	40	30		JGEBRN
C[C@@H](Sc1nnc(CCC(N)=O)n1C[C@@H]1CCCO1)C(=O)C=C1N(C)c2ccccc2C1(C)C	ZINC000069538129	569693294	/nfs/dbraw/zinc/69/32/94/569693294.db2.gz	JPCNEQJKRFYRDI-VBAJYNEMSA-N	0	0	483.638	3.236	40	30		JGEBRN
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/N=N/c1ccccc1	ZINC000095870031	569729316	/nfs/dbraw/zinc/72/93/16/569729316.db2.gz	OUQFJJMINLXBAE-QZQOTICOSA-N	0	0	455.558	3.169	40	30		JGEBRN
C=C1CO[C@@H]2[C@H](NC(=O)c3ccccc3)C(=O)N2[C@@H]1C(=O)OC(c1ccccc1)c1ccccc1	ZINC000098088070	569750741	/nfs/dbraw/zinc/75/07/41/569750741.db2.gz	BLYNQWCAFUPIDB-QSEAXJEQSA-N	0	0	468.509	3.241	40	30		JGEBRN
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C	ZINC000036371092	569773477	/nfs/dbraw/zinc/77/34/77/569773477.db2.gz	JWRMHDSINXPDHB-PRZPWCKOSA-N	0	0	494.575	3.441	40	30		JGEBRN
N#Cc1nc(/C=C/c2ccc([N+](=O)[O-])cc2)oc1N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000036628831	569779169	/nfs/dbraw/zinc/77/91/69/569779169.db2.gz	NINMUYOBBUMRQG-XCVCLJGOSA-N	0	0	474.433	3.495	40	30		JGEBRN
CCN(CC)c1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301212	569790387	/nfs/dbraw/zinc/79/03/87/569790387.db2.gz	QJPDWDBWLQLRDD-WNJSPFFUSA-N	0	0	457.621	3.377	40	30		JGEBRN
CC(C)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101302565	569790514	/nfs/dbraw/zinc/79/05/14/569790514.db2.gz	DULSWYKBVRALIO-IGQVJXEMSA-N	0	0	481.640	3.326	40	30		JGEBRN
COc1ccc(CCN2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101302721	569790614	/nfs/dbraw/zinc/79/06/14/569790614.db2.gz	DWTLTCLEKBLYSB-HDLZPDMHSA-N	0	0	479.023	3.231	40	30		JGEBRN
COc1ccc(CCN2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101302701	569790632	/nfs/dbraw/zinc/79/06/32/569790632.db2.gz	GPLPJGVHGGDULY-LPDJZZSPSA-N	0	0	450.626	3.305	40	30		JGEBRN
COc1ccc(CCN2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101302735	569790654	/nfs/dbraw/zinc/79/06/54/569790654.db2.gz	MSUZHYJLTAYIIE-WHFQQUSYSA-N	0	0	479.023	3.231	40	30		JGEBRN
Cc1ccc(Cl)cc1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101303313	569790744	/nfs/dbraw/zinc/79/07/44/569790744.db2.gz	SFKMYBGYIVVGMS-UGJKGHESSA-N	0	0	450.969	3.329	40	30		JGEBRN
Cc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101305643	569790968	/nfs/dbraw/zinc/79/09/68/569790968.db2.gz	GFLMLQOAPWLUBZ-LNQCCUSDSA-N	0	0	450.969	3.329	40	30		JGEBRN
COc1ccccc1N1C(=NC(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101306944	569790978	/nfs/dbraw/zinc/79/09/78/569790978.db2.gz	LDUASOYSMBTQEB-RQIDFLJBSA-N	0	0	450.969	3.193	40	30		JGEBRN
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	ZINC000101306072	569791014	/nfs/dbraw/zinc/79/10/14/569791014.db2.gz	MQATVHVCRGVGAC-ZWTLYLSISA-N	0	0	454.932	3.160	40	30		JGEBRN
COc1ccc(Cl)cc1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101307315	569791099	/nfs/dbraw/zinc/79/10/99/569791099.db2.gz	FHYUFRFEGBAUFK-ZRFXMRQPSA-N	0	0	466.968	3.029	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)cc(C)c2)cc1OC	ZINC000101309459	569791235	/nfs/dbraw/zinc/79/12/35/569791235.db2.gz	LSZWQGVBWSRMRM-CVGGIDTCSA-N	0	0	474.604	3.165	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)cc(C)c2)cc1OC	ZINC000101309461	569791255	/nfs/dbraw/zinc/79/12/55/569791255.db2.gz	LSZWQGVBWSRMRM-KSWXUPCASA-N	0	0	474.604	3.165	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)cc(C)c2)cc1OC	ZINC000101309458	569791260	/nfs/dbraw/zinc/79/12/60/569791260.db2.gz	LSZWQGVBWSRMRM-OWGFFVCZSA-N	0	0	474.604	3.165	40	30		JGEBRN
COc1cc(OC)c(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000101310073	569791389	/nfs/dbraw/zinc/79/13/89/569791389.db2.gz	FKEJSQZEBIJYFY-JFHYSVCESA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	ZINC000101312692	569791764	/nfs/dbraw/zinc/79/17/64/569791764.db2.gz	TUYODKAIGFZVFO-PPFPCCQSSA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101313413	569791977	/nfs/dbraw/zinc/79/19/77/569791977.db2.gz	UTBUZTPTUSCHSW-SCQYRGFBSA-N	0	0	466.968	3.029	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000101316333	569792713	/nfs/dbraw/zinc/79/27/13/569792713.db2.gz	JJROGJFBWKAVPK-ZAKLOSRSSA-N	0	0	468.959	3.332	40	30		JGEBRN
CCc1cccc(CC)c1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101317237	569792946	/nfs/dbraw/zinc/79/29/46/569792946.db2.gz	VJBIWUZSARRDRH-JLOSCXGNSA-N	0	0	495.667	3.328	40	30		JGEBRN
CCc1cccc(CC)c1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101317231	569792956	/nfs/dbraw/zinc/79/29/56/569792956.db2.gz	VJBIWUZSARRDRH-WBANWACCSA-N	0	0	495.667	3.328	40	30		JGEBRN
COc1ccc(CN2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101318424	569793123	/nfs/dbraw/zinc/79/31/23/569793123.db2.gz	PNPNEMAQYZHSCA-FZVFMAQTSA-N	0	0	464.996	3.188	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)cc1OC	ZINC000101318281	569793129	/nfs/dbraw/zinc/79/31/29/569793129.db2.gz	SRWFGPAXUFNGDE-KSWXUPCASA-N	0	0	474.604	3.165	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101318760	569793147	/nfs/dbraw/zinc/79/31/47/569793147.db2.gz	GZKXMAILEBKOEM-SCQYRGFBSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101318733	569793193	/nfs/dbraw/zinc/79/31/93/569793193.db2.gz	OLXXKRDPYWYTBY-QNWGQDPCSA-N	0	0	466.968	3.029	40	30		JGEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Br)c1	ZINC000102009988	569809092	/nfs/dbraw/zinc/80/90/92/569809092.db2.gz	LSQLDXAFCUIEAR-JLBUNGTFSA-N	0	0	492.366	3.252	40	30		JGEBRN
O=C(/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000102947553	569829718	/nfs/dbraw/zinc/82/97/18/569829718.db2.gz	NYSAQTINOJWVER-VYIQYICTSA-N	0	0	496.976	3.159	40	30		JGEBRN
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N\c2ccc3ccccc3c2)cc1	ZINC000104144965	569841876	/nfs/dbraw/zinc/84/18/76/569841876.db2.gz	DFTFGWNVJOQOOH-MOHJPFBDSA-N	0	0	490.603	3.349	40	30		JGEBRN
N/N=C(\C(=O)Nc1cccc(Cl)c1)[C@H](C(=O)c1ccc(O)cc1O)[C@@H]1OC(=O)c2ccccc21	ZINC000104291076	569844768	/nfs/dbraw/zinc/84/47/68/569844768.db2.gz	KMBSUMWQGOTQHW-AQIFKZQXSA-N	0	0	479.876	3.415	40	30		JGEBRN
CC(=NNC(N)=S)[C@@H](CN1CCOCC1)[C@@H](c1ccccc1)C1COc2ccccc2C1=O	ZINC000104295633	569844905	/nfs/dbraw/zinc/84/49/05/569844905.db2.gz	QSKCLVDZQVNOJR-NKVDDYJBSA-N	0	0	466.607	3.289	40	30		JGEBRN
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(Br)c3OCC#N)C2=O)o1	ZINC000107609733	569856670	/nfs/dbraw/zinc/85/66/70/569856670.db2.gz	BKOPRQPCNJWMQD-AUWJEWJLSA-N	0	0	494.685	3.477	40	30		JGEBRN
C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	ZINC000107697267	569857054	/nfs/dbraw/zinc/85/70/54/569857054.db2.gz	HYGNOTMOTJPWRB-NRFANRHFSA-N	0	0	495.605	3.284	40	30		JGEBRN
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cccc(OC)c4)c(=O)n32)cc1	ZINC000108699819	569859629	/nfs/dbraw/zinc/85/96/29/569859629.db2.gz	ISXQVOGJKGMCOL-GOOXQAOHSA-N	0	0	490.581	3.372	40	30		JGEBRN
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)ON5C(=O)CCC5=O)CC[C@@]43C)[C@@H]1CC[C@H]2O	ZINC000118919061	569863563	/nfs/dbraw/zinc/86/35/63/569863563.db2.gz	ZORLAUXHJZVUJM-UJUZROSMSA-N	0	0	458.555	3.290	40	30		JGEBRN
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CSc1ncnc2[nH]cnc21	ZINC000118929600	569863910	/nfs/dbraw/zinc/86/39/10/569863910.db2.gz	HKQBMMXSLNBLTI-DAAAGMOKSA-N	0	0	494.617	3.024	40	30		JGEBRN
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000169693443	569871475	/nfs/dbraw/zinc/87/14/75/569871475.db2.gz	WFYVXASYNUSJTP-SKVLZSBVSA-N	0	0	457.523	3.356	40	30		JGEBRN
C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OCC	ZINC000205692205	569874118	/nfs/dbraw/zinc/87/41/18/569874118.db2.gz	KLHGFLFYZHCMFM-XNTDXEJSSA-N	0	0	468.325	3.459	40	30		JGEBRN
C=CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	ZINC000222791557	569891145	/nfs/dbraw/zinc/89/11/45/569891145.db2.gz	DQDWFOSLALMEBK-GOSISDBHSA-N	0	0	492.041	3.290	40	30		JGEBRN
C=CCNC(=O)c1ccccc1NC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC	ZINC000225702203	570016004	/nfs/dbraw/zinc/01/60/04/570016004.db2.gz	MZNSFJLWPOZEHQ-UHFFFAOYSA-N	0	0	485.606	3.357	40	30		JGEBRN
O=[N+]([O-])c1cc(CN=Nc2nc3nonc3nc2Nc2ccc(Br)cc2)ccc1Cl	ZINC000408720614	570026509	/nfs/dbraw/zinc/02/65/09/570026509.db2.gz	AFPZYUWBPYJHFV-ZBKNUEDVSA-N	0	0	489.677	3.370	40	30		JGEBRN
COc1c(C=NN=c2nc(Nc3ccc(F)cc3)[nH]c(N(C)C)n2)cc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000408721352	570026890	/nfs/dbraw/zinc/02/68/90/570026890.db2.gz	PUYZRICZIBOECR-UFFVCSGVSA-N	0	0	471.409	3.091	40	30		JGEBRN
O=[N+]([O-])c1cc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)ccc1Br	ZINC000408727128	570028232	/nfs/dbraw/zinc/02/82/32/570028232.db2.gz	XJMAJHLEUUUBMQ-UDWIEESQSA-N	0	0	461.324	3.189	40	30		JGEBRN
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1	ZINC000408823633	570052223	/nfs/dbraw/zinc/05/22/23/570052223.db2.gz	OCGNWPUWQYQCFN-KZVLXBEFSA-N	0	0	472.566	3.119	40	30		JGEBRN
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1	ZINC000408832782	570052914	/nfs/dbraw/zinc/05/29/14/570052914.db2.gz	JBOLMBSWWWQMIT-JDCXBEBJSA-N	0	0	473.554	3.009	40	30		JGEBRN
C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c1	ZINC000408836349	570053197	/nfs/dbraw/zinc/05/31/97/570053197.db2.gz	QHHZYGYWCWAENB-RNHBDSLOSA-N	0	0	492.984	3.464	40	30		JGEBRN
COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OS(=O)(=O)c1ccccc1	ZINC000408892251	570066132	/nfs/dbraw/zinc/06/61/32/570066132.db2.gz	ADDGOPWXJVTJBP-PXLXIMEGSA-N	0	0	460.533	3.084	40	30		JGEBRN
C=CCN1C(=O)/C(=C/c2cn(CC(=O)Nc3cccc(C)c3)c3ccccc23)C(=O)NC1=S	ZINC000408902690	570069378	/nfs/dbraw/zinc/06/93/78/570069378.db2.gz	PYCGJMAQXSAQNL-DEDYPNTBSA-N	0	0	458.543	3.401	40	30		JGEBRN
C=CCN1C(=O)/C(=C/c2cc(Br)c(OC)c(Br)c2)C(=O)NC1=S	ZINC000408902878	570069581	/nfs/dbraw/zinc/06/95/81/570069581.db2.gz	MTZLOIRHSXEPLJ-WEVVVXLNSA-N	0	0	460.147	3.033	40	30		JGEBRN
C/N=C1/S/C(=C\c2cc(Br)cc(I)c2O)C(=O)N1C	ZINC000408929169	570079333	/nfs/dbraw/zinc/07/93/33/570079333.db2.gz	HYUCNULNSJRJOT-UMMGRLDJSA-N	0	0	453.099	3.291	40	30		JGEBRN
COC(=O)COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1I	ZINC000408931468	570080169	/nfs/dbraw/zinc/08/01/69/570080169.db2.gz	MCNGHOVMFIMPTA-LPYMAVHISA-N	0	0	480.302	3.430	40	30		JGEBRN
CCN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccc(N2CCOCC2)cc1	ZINC000408966280	570087529	/nfs/dbraw/zinc/08/75/29/570087529.db2.gz	ZGIOAKMXMKQWBV-POLMPROESA-N	0	0	466.563	3.011	40	30		JGEBRN
COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=Cc2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)C1=O	ZINC000408995369	570095288	/nfs/dbraw/zinc/09/52/88/570095288.db2.gz	BUPNLGREEXHLQX-MQXJPVLKSA-N	0	0	494.519	3.377	40	30		JGEBRN
C=CCN1C(=O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)C(C(=O)OC)=C1C	ZINC000409005774	570097900	/nfs/dbraw/zinc/09/79/00/570097900.db2.gz	VRBLYESPCMQGIE-XDHOZWIPSA-N	0	0	483.908	3.047	40	30		JGEBRN
CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)ccc1OCC(=O)N1CCOCC1	ZINC000409009627	570099084	/nfs/dbraw/zinc/09/90/84/570099084.db2.gz	HANREFFPCQYVNU-PXLXIMEGSA-N	0	0	497.573	3.223	40	30		JGEBRN
C#CCOc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1OC	ZINC000409021255	570103011	/nfs/dbraw/zinc/10/30/11/570103011.db2.gz	ZPDRTQVNZIHAMI-KBVGCWLLSA-N	0	0	468.325	3.458	40	30		JGEBRN
C#CCOc1cc(Br)c(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1OC	ZINC000409021049	570103038	/nfs/dbraw/zinc/10/30/38/570103038.db2.gz	XHEBLJZTLDQRPL-LKBVRNOZSA-N	0	0	468.325	3.458	40	30		JGEBRN
C[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2c3ccccc3NC2=O)[C@H]1C	ZINC000253563015	570103704	/nfs/dbraw/zinc/10/37/04/570103704.db2.gz	DYEWIURUKITHER-KGLIPLIRSA-N	0	0	457.512	3.172	40	30		JGEBRN
C#CCOc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2	ZINC000409036742	570106715	/nfs/dbraw/zinc/10/67/15/570106715.db2.gz	LZQICKUYEKEWKV-QFVBLGFASA-N	0	0	492.984	3.464	40	30		JGEBRN
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)c(OC)cc2OC)C1=O	ZINC000409084339	570122564	/nfs/dbraw/zinc/12/25/64/570122564.db2.gz	XRCQNJPWIYVUNM-ZSOIEALJSA-N	0	0	470.341	3.424	40	30		JGEBRN
COc1cc(/C=C2\C(=O)ON=C2C)cc(I)c1OS(=O)(=O)c1ccccc1	ZINC000409084823	570122795	/nfs/dbraw/zinc/12/27/95/570122795.db2.gz	WEKJLELDZCWZKX-ZSOIEALJSA-N	0	0	499.282	3.384	40	30		JGEBRN
C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OS(=O)(=O)c1ccccc1	ZINC000409088762	570124055	/nfs/dbraw/zinc/12/40/55/570124055.db2.gz	YBYXHXUTYYSKQS-CPNJWEJPSA-N	0	0	472.544	3.298	40	30		JGEBRN
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(O)c(I)c2)S1	ZINC000409089491	570124288	/nfs/dbraw/zinc/12/42/88/570124288.db2.gz	JHHCAERBLBSJSV-LCYFTJDESA-N	0	0	487.315	3.345	40	30		JGEBRN
C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OC	ZINC000409099634	570127853	/nfs/dbraw/zinc/12/78/53/570127853.db2.gz	ROJDCOWOFCDOPK-LZYBPNLTSA-N	0	0	468.325	3.458	40	30		JGEBRN
C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)OCC)c(I)c2)C1=O	ZINC000409101448	570128599	/nfs/dbraw/zinc/12/85/99/570128599.db2.gz	XTFOYSLXCPOEOQ-NTEUORMPSA-N	0	0	473.288	3.455	40	30		JGEBRN
C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC	ZINC000409103018	570129047	/nfs/dbraw/zinc/12/90/47/570129047.db2.gz	CMBFJZAMRSWQNY-WOJGMQOQSA-N	0	0	453.882	3.200	40	30		JGEBRN
Cc1ccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)N(C)C2=S)cc1C	ZINC000409122900	570136587	/nfs/dbraw/zinc/13/65/87/570136587.db2.gz	CGXUWBQCBUGLEF-MOSHPQCFSA-N	0	0	472.592	3.176	40	30		JGEBRN
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)o1	ZINC000409124508	570137223	/nfs/dbraw/zinc/13/72/23/570137223.db2.gz	ARKVJRYHWIDFFL-RGEXLXHISA-N	0	0	475.617	3.399	40	30		JGEBRN
C#CCOc1c(Br)cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OCC	ZINC000409126365	570138026	/nfs/dbraw/zinc/13/80/26/570138026.db2.gz	NPNLDDMKGPKVEQ-QGZVFWFLSA-N	0	0	476.323	3.324	40	30		JGEBRN
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NC[C@@H]3CCCO3)c3c2cccc3CC)C1=O	ZINC000409137126	570142797	/nfs/dbraw/zinc/14/27/97/570142797.db2.gz	UCDPSOGVJRUZEQ-HRVJUDJTSA-N	0	0	451.548	3.168	40	30		JGEBRN
COc1ccc(CN2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)SC2=S)cc1	ZINC000409142030	570145155	/nfs/dbraw/zinc/14/51/55/570145155.db2.gz	KWLOBQMWMUCFQJ-UNOMPAQXSA-N	0	0	491.616	3.365	40	30		JGEBRN
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OCC#N	ZINC000409154122	570150033	/nfs/dbraw/zinc/15/00/33/570150033.db2.gz	FWDQTLHANZZNBW-OCKHKDLRSA-N	0	0	467.459	3.001	40	30		JGEBRN
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)c1	ZINC000260740279	570155894	/nfs/dbraw/zinc/15/58/94/570155894.db2.gz	MZVTUWFRCRXSIG-KRWDZBQOSA-N	0	0	469.563	3.298	40	30		JGEBRN
CCN1C(=O)/C(=C\c2cccc(OC)c2O)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	ZINC000409174550	570156302	/nfs/dbraw/zinc/15/63/02/570156302.db2.gz	NKBUCAJPDAHYDG-KJPCCVEBSA-N	0	0	467.547	3.497	40	30		JGEBRN
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1[N+](=O)[O-]	ZINC000409181341	570159275	/nfs/dbraw/zinc/15/92/75/570159275.db2.gz	BCHDYARFDCIZRH-ZCOIRKDISA-N	0	0	482.448	3.270	40	30		JGEBRN
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1[N+](=O)[O-]	ZINC000409181336	570159337	/nfs/dbraw/zinc/15/93/37/570159337.db2.gz	BCHDYARFDCIZRH-AYIBLLACSA-N	0	0	482.448	3.270	40	30		JGEBRN
N#CCc1ccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1	ZINC000409189066	570161392	/nfs/dbraw/zinc/16/13/92/570161392.db2.gz	ICXBYASJZKTSKB-UHFFFAOYSA-N	0	0	463.515	3.358	40	30		JGEBRN
Cc1ccc(NC(=O)COC(=O)c2ccc(CN=Nc3ncc(F)c(N4CCOCC4)n3)cc2)cc1	ZINC000409217057	570172975	/nfs/dbraw/zinc/17/29/75/570172975.db2.gz	RCHWDKKVFKSEPK-CCVNUDIWSA-N	0	0	492.511	3.002	40	30		JGEBRN
C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OCC	ZINC000409218785	570173713	/nfs/dbraw/zinc/17/37/13/570173713.db2.gz	KSZICUPIRCIKLB-WOJGMQOQSA-N	0	0	471.872	3.421	40	30		JGEBRN
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(N)=O)c2ccccc12	ZINC000409320795	570201085	/nfs/dbraw/zinc/20/10/85/570201085.db2.gz	FFNWTOFJGBWUBC-UHFFFAOYSA-N	0	0	466.339	3.434	40	30		JGEBRN
COc1cc(OC)cc(-c2nc(SCC(=O)Nc3sc4c(c3C#N)CCN(C)C4)n[nH]2)c1	ZINC000408582707	570207090	/nfs/dbraw/zinc/20/70/90/570207090.db2.gz	PFSPAGHXGFKRTH-UHFFFAOYSA-N	0	0	470.580	3.141	40	30		JGEBRN
C=C1C[C@](Cn2cc(Br)c(=O)[nH]c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O	ZINC000003842869	194364060	/nfs/dbraw/zinc/36/40/60/194364060.db2.gz	PIBKIDIBQULXPL-QFIPXVFZSA-N	0	0	453.292	3.365	40	30		JGEBRN
CC(C)OP(=O)(OC(C)C)/C(=N\OC(=O)c1cccc(I)c1)C(N)=O	ZINC000004486326	194390793	/nfs/dbraw/zinc/39/07/93/194390793.db2.gz	FMCBMPRGWHWDCJ-JXAWBTAJSA-N	0	0	482.211	3.290	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c(OC)cc1OC	ZINC000004763882	194396787	/nfs/dbraw/zinc/39/67/87/194396787.db2.gz	UVUNANGHXYAUIT-NJDIQBRYSA-N	0	0	487.549	3.277	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccccc1F	ZINC000004767210	194397753	/nfs/dbraw/zinc/39/77/53/194397753.db2.gz	SLGPQTUFHNJITN-UQIDSAAFSA-N	0	0	459.514	3.407	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc(F)c1	ZINC000004767488	194398115	/nfs/dbraw/zinc/39/81/15/194398115.db2.gz	DWXGLRQTENJLJN-ZKYUUJBMSA-N	0	0	459.514	3.407	40	30		JGEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@]12c1ccccc1N(CC)C2=O	ZINC000009926764	195024759	/nfs/dbraw/zinc/02/47/59/195024759.db2.gz	TWHVZDGRZICPDK-XGCWNURASA-N	0	0	458.514	3.455	40	30		JGEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@]12c1cc(Br)ccc1NC2=O	ZINC000009926788	195024823	/nfs/dbraw/zinc/02/48/23/195024823.db2.gz	SJHPGPUJDVQYPI-RULNZOCKSA-N	0	0	499.317	3.396	40	30		JGEBRN
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)c1	ZINC000009926811	195024826	/nfs/dbraw/zinc/02/48/26/195024826.db2.gz	SZEDOXCAFRATMQ-MRXNPFEDSA-N	0	0	459.340	3.048	40	30		JGEBRN
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Cl)c1OCc1ccccc1C#N	ZINC000059139532	195392671	/nfs/dbraw/zinc/39/26/71/195392671.db2.gz	WUTURTLCJLCKNT-UHFFFAOYSA-N	0	0	455.923	3.398	40	30		JGEBRN
O=C1C=CC(=NNc2ccccc2)C=C1C=[NH+][N-]c1nc(N2CCOCC2)nc(N2CCOCC2)n1	ZINC000059392130	195398554	/nfs/dbraw/zinc/39/85/54/195398554.db2.gz	QERITGNIPFDTHM-NXRMSKKUSA-N	0	0	489.540	3.112	40	30		JGEBRN
Cc1ccc(C)c(Cn2c(N=NCc3ccc(Br)cc3)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000096306583	130056892	/nfs/dbraw/zinc/05/68/92/130056892.db2.gz	OUXGTTNEACXYBO-BHGWPJFGSA-N	0	0	481.354	3.297	40	30		JGEBRN
Cn1c2nc(N=NCc3ccc(Br)cc3)n(CCCc3ccccc3)c2c(=O)n(C)c1=O	ZINC000096306610	130057321	/nfs/dbraw/zinc/05/73/21/130057321.db2.gz	DPFXABZBVOZTMF-MFKUBSTISA-N	0	0	495.381	3.275	40	30		JGEBRN
N#CC(=NNc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2s1	ZINC000096400813	130077583	/nfs/dbraw/zinc/07/75/83/130077583.db2.gz	UUKYSUMKIFPXOL-JLPGSUDCSA-N	0	0	461.956	3.310	40	30		JGEBRN
COc1cc(OC)cc(C(=O)N2C[C@@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)c1	ZINC000102338645	130121398	/nfs/dbraw/zinc/12/13/98/130121398.db2.gz	OFUFARIMBPGZIO-NAJQJYEQSA-N	0	0	463.581	3.219	40	30		JGEBRN
C/C(=N\OCC(=O)O[C@@H](C)C(=O)Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2	ZINC000009959051	518471429	/nfs/dbraw/zinc/47/14/29/518471429.db2.gz	DPOWMSGLSKDCPE-QPDIMOPTSA-N	0	0	454.266	3.428	40	30		JGEBRN
C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccccc1OCC	ZINC000013507155	518731762	/nfs/dbraw/zinc/73/17/62/518731762.db2.gz	VETMCBKZXXIDAV-QHCPKHFHSA-N	0	0	453.539	3.223	40	30		JGEBRN
C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1	ZINC000008676942	518732042	/nfs/dbraw/zinc/73/20/42/518732042.db2.gz	HJCZLRZFWYHELU-HSZRJFAPSA-N	0	0	453.539	3.223	40	30		JGEBRN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)N(CCc2ccc(OC)cc2)C1=S	ZINC000015319023	518846677	/nfs/dbraw/zinc/84/66/77/518846677.db2.gz	WVOLMRUNADNAMM-NRFANRHFSA-N	0	0	453.564	3.259	40	30		JGEBRN
C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)OCC)=C(N)OC1=C2C(=O)C[C@H](c2ccco2)C1	ZINC000020677020	518879207	/nfs/dbraw/zinc/87/92/07/518879207.db2.gz	INACOJHBPMVKOT-QWXGXRTQSA-N	0	0	460.486	3.214	40	30		JGEBRN
C=CCOC(=O)[C@H]1/C(=N\O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(Br)cc1	ZINC000036040198	518977371	/nfs/dbraw/zinc/97/73/71/518977371.db2.gz	QWGGBHGFMADIOT-HUAIJDMLSA-N	0	0	466.328	3.208	40	30		JGEBRN
C=CCn1c(Cn2nnc3ccccc32)nnc1SCCC(=O)Nc1ccc2c(c1)OCCO2	ZINC000009695102	519194090	/nfs/dbraw/zinc/19/40/90/519194090.db2.gz	KMJNMIBTMLYUHL-UHFFFAOYSA-N	0	0	477.550	3.149	40	30		JGEBRN
C=CCn1c2nnc(SCC(=O)N3c4ccccc4NC(=O)C3(C)C)n2c2ccccc2c1=O	ZINC000012427525	519273063	/nfs/dbraw/zinc/27/30/63/519273063.db2.gz	SJENBUPJVXSPPH-UHFFFAOYSA-N	0	0	474.546	3.086	40	30		JGEBRN
CC(=O)N1CCN(c2cc(-c3noc([C@@H]4CCCN4Cc4cccc(C#N)c4)n3)ccn2)CC1	ZINC000049154932	519590561	/nfs/dbraw/zinc/59/05/61/519590561.db2.gz	TZAPTFDSTTXJBF-QFIPXVFZSA-N	0	0	457.538	3.009	40	30	biogenic,in-vitro	JGEBRN
CC(C)CNC(=O)C1=Nc2nnnn2[C@@H](c2ccc(Br)cc2)C1C(=O)c1ccccc1	ZINC000015105918	519733247	/nfs/dbraw/zinc/73/32/47/519733247.db2.gz	ARQOWFYBVHKIHR-IBGZPJMESA-N	0	0	481.354	3.360	40	30		JGEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OCC)c(OC)c1	ZINC000009672862	520500381	/nfs/dbraw/zinc/50/03/81/520500381.db2.gz	HAONFIDOVVCLTL-JBZDTAIVSA-N	0	0	457.523	3.270	40	30		JGEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccc(C)cc2c1=O	ZINC000035877322	520501871	/nfs/dbraw/zinc/50/18/71/520501871.db2.gz	IILJPGZHKBFMEV-XFPJRNFQSA-N	0	0	465.502	3.278	40	30		JGEBRN
CCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@@]1(O)OC(c2ccc(Br)cc2)=CC1=O	ZINC000016682186	521084671	/nfs/dbraw/zinc/08/46/71/521084671.db2.gz	ZXILXPXEEFNNMW-CTNGQTDRSA-N	0	0	462.296	3.130	40	30		JGEBRN
CCOC(=O)[C@H](Nc1ccc(OC)cc1)[C@@]1(O)OC(c2ccc(Br)cc2)=CC1=O	ZINC000016682187	521273138	/nfs/dbraw/zinc/27/31/38/521273138.db2.gz	ZXILXPXEEFNNMW-FPOVZHCZSA-N	0	0	462.296	3.130	40	30		JGEBRN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(O)c1	ZINC000035877283	521710176	/nfs/dbraw/zinc/71/01/76/521710176.db2.gz	XJDWAWHFTQNWGF-ORPRQENYSA-N	0	0	459.564	3.302	40	30		JGEBRN
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(O)c(OC)c1	ZINC000035898321	522239324	/nfs/dbraw/zinc/23/93/24/522239324.db2.gz	NLTZKKWSLMIBDE-KAWZKRMWSA-N	0	0	487.549	3.364	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(F)c2)cc1OC	ZINC000032507501	523886237	/nfs/dbraw/zinc/88/62/37/523886237.db2.gz	PCWQUWZOMQYVMQ-WGICHRRSSA-N	0	0	498.985	3.340	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)cc1	ZINC000032502899	523887171	/nfs/dbraw/zinc/88/71/71/523887171.db2.gz	BWGDSAMLZBGTDF-QNWGQDPCSA-N	0	0	450.969	3.193	40	30		JGEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC(C)C	ZINC000020561002	523970382	/nfs/dbraw/zinc/97/03/82/523970382.db2.gz	NQJFZVVIOZDKDO-GJULWVSJSA-N	0	0	471.550	3.276	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	ZINC000032508113	524377292	/nfs/dbraw/zinc/37/72/92/524377292.db2.gz	AKOOENCEJDPMFO-NZEUXEMISA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	ZINC000032507500	524378180	/nfs/dbraw/zinc/37/81/80/524378180.db2.gz	HPAZCQSRPRNQOC-VLWKVARASA-N	0	0	468.959	3.332	40	30		JGEBRN
COc1ccc(NC(=O)/C=C2/S/C(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)N(C)C2=O)cc1	ZINC000020293739	524450007	/nfs/dbraw/zinc/45/00/07/524450007.db2.gz	LYJWGUTUSHAHNO-VWPNQYECSA-N	0	0	477.546	3.208	40	30		JGEBRN
COc1ccc(OCC(=O)N2CCN(c3oc(/C=C/c4ccc([N+](=O)[O-])cc4)nc3C#N)CC2)cc1	ZINC000036628823	524929645	/nfs/dbraw/zinc/92/96/45/524929645.db2.gz	NBRRZEHRCUVTSS-NYYWCZLTSA-N	0	0	489.488	3.361	40	30		JGEBRN
Cc1ccccc1NC(=O)/C(C#N)=c1/s/c(=C/c2ccc(F)cc2)c(=O)n1-c1ccccc1	ZINC000016779042	525226221	/nfs/dbraw/zinc/22/62/21/525226221.db2.gz	LYIAXPSUDOXTKT-UDHMRXHWSA-N	0	0	455.514	3.488	40	30		JGEBRN
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CSc1ncnc2[nH]cnc21	ZINC000017419139	525353093	/nfs/dbraw/zinc/35/30/93/525353093.db2.gz	IXFGOZFADMXDQJ-DAAAGMOKSA-N	0	0	496.633	3.248	40	30		JGEBRN
Cc1c(/C=N/NC(=S)NCCCN2CCOCC2)c2ccccn2c1C(=O)c1ccc(F)cc1	ZINC000021274186	525519014	/nfs/dbraw/zinc/51/90/14/525519014.db2.gz	BBKCCKLJUNBGSW-OGLMXYFKSA-N	0	0	481.597	3.138	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	ZINC000032635138	526981271	/nfs/dbraw/zinc/98/12/71/526981271.db2.gz	SPHYKRZREQZLSE-JROKQLJMSA-N	0	0	481.393	3.130	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	ZINC000032639137	526981680	/nfs/dbraw/zinc/98/16/80/526981680.db2.gz	AZOSFQBVSQGTDY-XWGOGYMWSA-N	0	0	454.932	3.160	40	30		JGEBRN
COc1cc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(OC)c1OC	ZINC000001735874	553984947	/nfs/dbraw/zinc/98/49/47/553984947.db2.gz	LVYIVTYIDMUNNR-HZHRSRAPSA-N	0	0	492.623	3.208	40	30		JGEBRN
O=C1c2cccc(Cl)c2C(=O)c2cc3cc4c(nc3cc21)CC1=C(C4)C(=O)c2ccccc2C1=O	ZINC000002570049	554236788	/nfs/dbraw/zinc/23/67/88/554236788.db2.gz	NHAKKGRAHSSERD-UHFFFAOYSA-N	0	0	475.887	3.160	40	30		JGEBRN
C=CCNC(=O)N(CCCC[C@H](NC(C)=O)C(=O)NCc1ccccc1)Cc1ccccc1	ZINC000005811119	554494452	/nfs/dbraw/zinc/49/44/52/554494452.db2.gz	MNSIYGIZHFFCKM-DEOSSOPVSA-N	0	0	450.583	3.376	40	30		JGEBRN
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c(OC)c1	ZINC000008926899	554824293	/nfs/dbraw/zinc/82/42/93/554824293.db2.gz	YPNQAFMSBYLDAQ-DEOSSOPVSA-N	0	0	480.561	3.313	40	30		JGEBRN
C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(OC)c(OC)c1	ZINC000013508035	555477686	/nfs/dbraw/zinc/47/76/86/555477686.db2.gz	KQOXRENXAKTVLY-DEOSSOPVSA-N	0	0	483.565	3.231	40	30		JGEBRN
CCOC(=O)Cc1csc(NC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C#N)n1	ZINC000013509518	555481398	/nfs/dbraw/zinc/48/13/98/555481398.db2.gz	GGMONDIVNGHLNY-UHFFFAOYSA-N	0	0	472.548	3.417	40	30		JGEBRN
COc1cccc(CN=Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)c1O	ZINC000013544846	555489783	/nfs/dbraw/zinc/48/97/83/555489783.db2.gz	ANFFIQNEFKVPRN-LPYMAVHISA-N	0	0	450.459	3.284	40	30		JGEBRN
COc1ccc(NC(=O)CSc2nnc(NN=C(C)c3ccc(OC)cc3OC)[nH]2)cc1	ZINC000020159904	555676865	/nfs/dbraw/zinc/67/68/65/555676865.db2.gz	DUPKXINAKZFMBS-ZMOGYAJESA-N	0	0	456.528	3.397	40	30		JGEBRN
COC(=O)c1sc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(C#N)c1C	ZINC000014269919	555760678	/nfs/dbraw/zinc/76/06/78/555760678.db2.gz	DXXGXNUMMYXKRG-UHFFFAOYSA-N	0	0	473.536	3.350	40	30		JGEBRN
COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(I)c1O	ZINC000014408813	555809492	/nfs/dbraw/zinc/80/94/92/555809492.db2.gz	RIOFROBHUSVEAN-FRKPEAEDSA-N	0	0	458.168	3.268	40	30		JGEBRN
N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)COc1ccccc1	ZINC000015906132	556063377	/nfs/dbraw/zinc/06/33/77/556063377.db2.gz	AHJWDQTZSPUHMT-QCWLDUFUSA-N	0	0	461.481	3.075	40	30		JGEBRN
C=C(C)C(=O)OCCOC(=O)NCC[C@@H](C)CC(C)(C)CNC(=O)OCCOC(=O)C(=C)C	ZINC000025724624	556231439	/nfs/dbraw/zinc/23/14/39/556231439.db2.gz	UEKHZPDUBLCUHN-GOSISDBHSA-N	0	0	470.563	3.120	40	30		JGEBRN
COc1cccc(N2/C(=N/C(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000013041530	556246862	/nfs/dbraw/zinc/24/68/62/556246862.db2.gz	IGYDGGFRFQEQOF-XZHYIPMRSA-N	0	0	481.393	3.373	40	30		JGEBRN
C=CCN1CCN([C@@H](c2nnnn2CCc2ccc(OC)c(OC)c2)c2ccc(Cl)cc2)CC1	ZINC000019560682	556354226	/nfs/dbraw/zinc/35/42/26/556354226.db2.gz	JPZADHRMFABXNL-XMMPIXPASA-N	0	0	483.016	3.479	40	30		JGEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	ZINC000030865229	556383244	/nfs/dbraw/zinc/38/32/44/556383244.db2.gz	GRGGMBAKXOADND-NRFANRHFSA-N	0	0	469.607	3.216	40	30		JGEBRN
CC(=O)O[C@@H](C)[C@@](C)(O)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@H]2[C@]1(C)OC(C)=O	ZINC000031164540	556393271	/nfs/dbraw/zinc/39/32/71/556393271.db2.gz	LUNCZNVVYHFMOQ-RBQPQTDSSA-N	0	0	452.544	3.038	40	30	biogenic,in-vitro	JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2Cl)cc1	ZINC000032503659	556437788	/nfs/dbraw/zinc/43/77/88/556437788.db2.gz	OQGYGDWVLWFJJB-YMYHBSLRSA-N	0	0	464.996	3.188	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)cc1	ZINC000032503950	556438290	/nfs/dbraw/zinc/43/82/90/556438290.db2.gz	AGAGBUSQXBFVSP-FZVFMAQTSA-N	0	0	464.996	3.188	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	ZINC000032504053	556438296	/nfs/dbraw/zinc/43/82/96/556438296.db2.gz	WYVSPVJANSXTQW-DGJSXLQFSA-N	0	0	464.996	3.188	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)cc1OC	ZINC000032504066	556438307	/nfs/dbraw/zinc/43/83/07/556438307.db2.gz	BUOVUIABCRGFDU-RPPHORKFSA-N	0	0	495.022	3.197	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC	ZINC000032504943	556438918	/nfs/dbraw/zinc/43/89/18/556438918.db2.gz	SORMNAHCMQAGAZ-JITNXMJGSA-N	0	0	480.995	3.201	40	30		JGEBRN
O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	ZINC000032506458	556439998	/nfs/dbraw/zinc/43/99/98/556439998.db2.gz	FZVWAWMJCWEKML-XWGOGYMWSA-N	0	0	483.384	3.432	40	30		JGEBRN
O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	ZINC000032506460	556440003	/nfs/dbraw/zinc/44/00/03/556440003.db2.gz	FZVWAWMJCWEKML-ZWTLYLSISA-N	0	0	483.384	3.432	40	30		JGEBRN
O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	ZINC000032506728	556440251	/nfs/dbraw/zinc/44/02/51/556440251.db2.gz	JEPLLJMRIZDDKO-SFEXGQDGSA-N	0	0	465.394	3.293	40	30		JGEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	ZINC000032506762	556440298	/nfs/dbraw/zinc/44/02/98/556440298.db2.gz	RJTGLWZWLXDOBU-FBILQTODSA-N	0	0	483.384	3.432	40	30		JGEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	ZINC000032506758	556440334	/nfs/dbraw/zinc/44/03/34/556440334.db2.gz	RJTGLWZWLXDOBU-JFOZHCFESA-N	0	0	483.384	3.432	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)c(Cl)c2)cc1	ZINC000032507269	556440569	/nfs/dbraw/zinc/44/05/69/556440569.db2.gz	VNNGPIFFTDKRHB-QVYPKILJSA-N	0	0	468.959	3.332	40	30		JGEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	ZINC000032635082	556456574	/nfs/dbraw/zinc/45/65/74/556456574.db2.gz	QBEWVDCTLOUKIO-DRXAPLQTSA-N	0	0	494.422	3.120	40	30		JGEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	ZINC000032639281	556457902	/nfs/dbraw/zinc/45/79/02/556457902.db2.gz	XURLAJPPHXXHLZ-QDVZPWOHSA-N	0	0	494.422	3.120	40	30		JGEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	ZINC000032639282	556457921	/nfs/dbraw/zinc/45/79/21/556457921.db2.gz	XURLAJPPHXXHLZ-YQBFYPLFSA-N	0	0	494.422	3.120	40	30		JGEBRN
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	ZINC000032639613	556458889	/nfs/dbraw/zinc/45/88/89/556458889.db2.gz	ZSSUJJDTUPJPGO-SYWZAZHRSA-N	0	0	492.404	3.329	40	30		JGEBRN
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)c1	ZINC000059418560	569603326	/nfs/dbraw/zinc/60/33/26/569603326.db2.gz	PKTTYIRRDVBNRZ-LHBRDVBXSA-N	0	0	460.555	3.363	40	30		JGEBRN
C[C@@H]1C[C@@H](C)CCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1c2ccccc2N(C)C1=O	ZINC000059489860	569605812	/nfs/dbraw/zinc/60/58/12/569605812.db2.gz	NKISKKAEVSXVPX-LGIFARJTSA-N	0	0	471.539	3.197	40	30		JGEBRN
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc3c(c2Cl)OCO3)C[C@H](C)O1	ZINC000059523000	569606493	/nfs/dbraw/zinc/60/64/93/569606493.db2.gz	WJSBDTXTGCZEIA-ADPNTOFOSA-N	0	0	496.929	3.221	40	30		JGEBRN
C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	ZINC000033516746	569627272	/nfs/dbraw/zinc/62/72/72/569627272.db2.gz	MOBPAVKTGYWPBJ-FQEVSTJZSA-N	0	0	495.605	3.284	40	30		JGEBRN
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1	ZINC000033533856	569627350	/nfs/dbraw/zinc/62/73/50/569627350.db2.gz	BVRCZCHODVIVBJ-UHFFFAOYSA-N	0	0	451.552	3.176	40	30		JGEBRN
C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	ZINC000033782083	569634647	/nfs/dbraw/zinc/63/46/47/569634647.db2.gz	UWTIQJVTASEKJC-OAQYLSRUSA-N	0	0	495.605	3.284	40	30		JGEBRN
COc1cccc(C(=O)[C@H]2[C@@H](c3cccnc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N32)c1	ZINC000033821875	569635686	/nfs/dbraw/zinc/63/56/86/569635686.db2.gz	YFJZSOYNYPSQLN-UDFVPUEDSA-N	0	0	450.498	3.336	40	30		JGEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1OC	ZINC000034092357	569639593	/nfs/dbraw/zinc/63/95/93/569639593.db2.gz	SWFOVHMSLSXJMD-CFSSXQINSA-N	0	0	457.523	3.270	40	30		JGEBRN
COc1cc(/C=N\NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(OC)c1OC	ZINC000034771727	569659064	/nfs/dbraw/zinc/65/90/64/569659064.db2.gz	LVYIVTYIDMUNNR-HAHDFKILSA-N	0	0	492.623	3.208	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C	ZINC000034857049	569667444	/nfs/dbraw/zinc/66/74/44/569667444.db2.gz	WSKWSQUJRUZILU-LPHOPBHVSA-N	0	0	457.600	3.190	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C	ZINC000034857050	569667453	/nfs/dbraw/zinc/66/74/53/569667453.db2.gz	WSKWSQUJRUZILU-VQIMIIECSA-N	0	0	457.600	3.190	40	30		JGEBRN
CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1	ZINC000035384358	569686776	/nfs/dbraw/zinc/68/67/76/569686776.db2.gz	XKGUXPSFRJJMTR-QJOMJCCJSA-N	0	0	475.571	3.298	40	30		JGEBRN
CCNC(=S)N/N=C/c1cc(OC)c(OCC(=O)Nc2ccccc2)cc1Br	ZINC000035394668	569687295	/nfs/dbraw/zinc/68/72/95/569687295.db2.gz	SAKOBTJAHUWZFU-SSDVNMTOSA-N	0	0	465.373	3.293	40	30		JGEBRN
CS(C)=NS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I	ZINC000068591336	569691436	/nfs/dbraw/zinc/69/14/36/569691436.db2.gz	UDLZPUORUKYIHC-UHFFFAOYSA-N	0	0	483.140	3.201	40	30		JGEBRN
COc1cc([C@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)c(OC)c(OC)c1OC	ZINC000085409509	569710349	/nfs/dbraw/zinc/71/03/49/569710349.db2.gz	KDTLUDOVWPBEBE-MRXNPFEDSA-N	0	0	450.451	3.144	40	30		JGEBRN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	ZINC000085936828	569716449	/nfs/dbraw/zinc/71/64/49/569716449.db2.gz	RKGTTWCPKNBJOY-XWRIVVANSA-N	0	0	486.521	3.096	40	30		JGEBRN
COc1ccc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCOCC3)c2)cc1OC	ZINC000100305802	569757190	/nfs/dbraw/zinc/75/71/90/569757190.db2.gz	VUGCDXHVDAVGPJ-XIEYBQDHSA-N	0	0	473.595	3.466	40	30		JGEBRN
CCO[C@H]1C(=O)NC2=C(C1=O)[C@H](c1ccc(Br)cc1)c1c(=O)oc3ccccc3c1O2	ZINC000100351083	569757835	/nfs/dbraw/zinc/75/78/35/569757835.db2.gz	KEHPFDMFFATBEF-MGPUTAFESA-N	0	0	482.286	3.395	40	30		JGEBRN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	ZINC000100972574	569778159	/nfs/dbraw/zinc/77/81/59/569778159.db2.gz	BLQUWHTVWLPVCA-OVJLLXBISA-N	0	0	465.503	3.168	40	30		JGEBRN
COC(=O)C1=Nc2nnnn2[C@H](c2ccc(OC)cc2)C1C(=O)c1ccc(Cl)cc1Cl	ZINC000036618028	569778532	/nfs/dbraw/zinc/77/85/32/569778532.db2.gz	ZEPUCPAXLFVKSI-QGZVFWFLSA-N	0	0	460.277	3.313	40	30		JGEBRN
CN(C)c1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101300035	569790230	/nfs/dbraw/zinc/79/02/30/569790230.db2.gz	FLCSWXISKYBUEA-SJYAKKJOSA-N	0	0	464.012	3.250	40	30		JGEBRN
CC(C)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101302578	569790503	/nfs/dbraw/zinc/79/05/03/569790503.db2.gz	DULSWYKBVRALIO-TZMHZFMESA-N	0	0	481.640	3.326	40	30		JGEBRN
COc1ccc(OC)c(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101304482	569790817	/nfs/dbraw/zinc/79/08/17/569790817.db2.gz	FTADOUMYUNTYNC-FYSZDROOSA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1ccc(OC)c(N2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101304515	569790868	/nfs/dbraw/zinc/79/08/68/569790868.db2.gz	IWTOIHSVMBKWSR-PFXHXHRVSA-N	0	0	480.995	3.201	40	30		JGEBRN
Cc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101305648	569790954	/nfs/dbraw/zinc/79/09/54/569790954.db2.gz	GFLMLQOAPWLUBZ-UGJKGHESSA-N	0	0	450.969	3.329	40	30		JGEBRN
COc1ccccc1N1C(=NC(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101306968	569790990	/nfs/dbraw/zinc/79/09/90/569790990.db2.gz	DGWXZZVVQNXIGL-OAVRJRIGSA-N	0	0	450.969	3.193	40	30		JGEBRN
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	ZINC000101306065	569790998	/nfs/dbraw/zinc/79/09/98/569790998.db2.gz	MQATVHVCRGVGAC-XWGOGYMWSA-N	0	0	454.932	3.160	40	30		JGEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	ZINC000101307792	569791051	/nfs/dbraw/zinc/79/10/51/569791051.db2.gz	IQHKSAABRCNMRD-FBILQTODSA-N	0	0	483.384	3.432	40	30		JGEBRN
COc1ccc(Cl)cc1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101307318	569791055	/nfs/dbraw/zinc/79/10/55/569791055.db2.gz	FHYUFRFEGBAUFK-NZEUXEMISA-N	0	0	466.968	3.029	40	30		JGEBRN
COc1ccc(Cl)cc1N1C(=NC(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101307419	569791066	/nfs/dbraw/zinc/79/10/66/569791066.db2.gz	MYCSEJFUQIDZBZ-VLWKVARASA-N	0	0	468.959	3.332	40	30		JGEBRN
CCOc1cc(Br)c(N2/C(=N\C(=O)CC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	ZINC000101311291	569791544	/nfs/dbraw/zinc/79/15/44/569791544.db2.gz	CQEPHVYUIWDDNW-CULMNYCNSA-N	0	0	491.429	3.258	40	30		JGEBRN
Cc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101312402	569791787	/nfs/dbraw/zinc/79/17/87/569791787.db2.gz	ZTLQHPKOPDAJSI-QNWGQDPCSA-N	0	0	450.969	3.329	40	30		JGEBRN
COc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	ZINC000101312660	569791802	/nfs/dbraw/zinc/79/18/02/569791802.db2.gz	GKZRPZNTOJMUIO-DGJSXLQFSA-N	0	0	496.994	3.038	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)ccc2C)cc1OC	ZINC000101313064	569791853	/nfs/dbraw/zinc/79/18/53/569791853.db2.gz	CHWHMZTXVISXSY-KSWXUPCASA-N	0	0	474.604	3.165	40	30		JGEBRN
CC(C)c1ccccc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101316752	569792833	/nfs/dbraw/zinc/79/28/33/569792833.db2.gz	FTLOMEIOLVLOSI-LYZRNWSOSA-N	0	0	481.640	3.326	40	30		JGEBRN
CCc1cccc(CC)c1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101317035	569792968	/nfs/dbraw/zinc/79/29/68/569792968.db2.gz	PLWRLLZYVSXLFE-DHDMKROQSA-N	0	0	458.605	3.492	40	30		JGEBRN
C/C(=N\O)c1ccc2c(c1)OCCOCCOc1cc(/C(C)=N/O)ccc1OCCOCCO2	ZINC000101852055	569806347	/nfs/dbraw/zinc/80/63/47/569806347.db2.gz	VNCAVRVHPCEEBJ-RPCRKUJJSA-N	0	0	474.510	3.345	40	30		JGEBRN
CC(=NNC(N)=S)[C@H](CN1CCOCC1)[C@@H](c1ccccc1)C1COc2ccccc2C1=O	ZINC000102940701	569829418	/nfs/dbraw/zinc/82/94/18/569829418.db2.gz	QSKCLVDZQVNOJR-PASNAYQVSA-N	0	0	466.607	3.289	40	30		JGEBRN
COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2c3ccccc3N(C)C2=O)cc1	ZINC000102952624	569829792	/nfs/dbraw/zinc/82/97/92/569829792.db2.gz	XKTZMAVPHNOCLO-DARPEHSRSA-N	0	0	481.490	3.197	40	30		JGEBRN
Cc1ccc(S(=O)(=O)NN=C(c2nc3ccc(Cl)cc3[nH]c2=O)[C@H](O)c2ccco2)cc1	ZINC000104295269	569844895	/nfs/dbraw/zinc/84/48/95/569844895.db2.gz	AOFZSBFZBLTBOC-SWYXWEQBSA-N	0	0	472.910	3.306	40	30		JGEBRN
C=CCOc1c(CC=C)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	ZINC000108169661	569858948	/nfs/dbraw/zinc/85/89/48/569858948.db2.gz	FBPPPYPNIPXEJT-PDGQHHTCSA-N	0	0	452.463	3.461	40	30		JGEBRN
CCOC(=O)[C@]1(C(N)=O)O[C@@]12CC[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	ZINC000118918510	569863387	/nfs/dbraw/zinc/86/33/87/569863387.db2.gz	QJQTUBVOEIHWIT-NFRQETLYSA-N	0	0	459.583	3.437	40	30		JGEBRN
C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OC	ZINC000205765523	569874308	/nfs/dbraw/zinc/87/43/08/569874308.db2.gz	QHJOXQZRVVKFQZ-OQLLNIDSSA-N	0	0	468.325	3.458	40	30		JGEBRN
C=CCNC(=O)/C(=C\c1ccc(SC(=S)N2CCOCC2)o1)NC(=O)c1ccccc1	ZINC000211410682	569876127	/nfs/dbraw/zinc/87/61/27/569876127.db2.gz	BUGNGNLBGNHCPI-OBGWFSINSA-N	0	0	457.577	3.062	40	30		JGEBRN
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OCC)c1OCC	ZINC000214657333	569876871	/nfs/dbraw/zinc/87/68/71/569876871.db2.gz	DUONHIJCJHJETH-XMHGGMMESA-N	0	0	460.552	3.108	40	30		JGEBRN
CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	ZINC000218185763	569883006	/nfs/dbraw/zinc/88/30/06/569883006.db2.gz	IWFVQXWWBOOCAM-CNNODRBYSA-N	0	0	479.938	3.471	40	30		JGEBRN
C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	ZINC000408595424	569966195	/nfs/dbraw/zinc/96/61/95/569966195.db2.gz	IRLMOKMBSYMDDK-FQEVSTJZSA-N	0	0	499.568	3.114	40	30		JGEBRN
C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccc(OC)cc1	ZINC000408600271	569968420	/nfs/dbraw/zinc/96/84/20/569968420.db2.gz	XXVAMIVNDMKJHY-UHFFFAOYSA-N	0	0	464.551	3.061	40	30		JGEBRN
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc4c(c3)OCO4)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	ZINC000225641260	570011548	/nfs/dbraw/zinc/01/15/48/570011548.db2.gz	UOCOPFVSQSFKGJ-MIZPHKNDSA-N	0	0	459.520	3.126	40	30		JGEBRN
O=[N+]([O-])c1ccccc1-c1ccc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCOCC3)n2)o1	ZINC000408725275	570028039	/nfs/dbraw/zinc/02/80/39/570028039.db2.gz	DTPQHFKWZSUDLY-LFVJCYFKSA-N	0	0	478.513	3.313	40	30		JGEBRN
CCOc1cc([C@H]2NC(=N[N+](=O)[O-])NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	ZINC000408729824	570028803	/nfs/dbraw/zinc/02/88/03/570028803.db2.gz	DLCQGULPZARAEF-OAQYLSRUSA-N	0	0	469.454	3.217	40	30		JGEBRN
COc1ccc(N(CC(=O)Nc2cccc(C#N)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	ZINC000226012365	570032648	/nfs/dbraw/zinc/03/26/48/570032648.db2.gz	RYVLGJMVTXDVKL-UHFFFAOYSA-N	0	0	481.530	3.418	40	30		JGEBRN
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c1	ZINC000408776847	570040452	/nfs/dbraw/zinc/04/04/52/570040452.db2.gz	RUIGTLOPYRQHLU-LUDQZLGDSA-N	0	0	466.584	3.425	40	30		JGEBRN
C=CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1OC	ZINC000408837986	570053276	/nfs/dbraw/zinc/05/32/76/570053276.db2.gz	QDXMLQLWJDYTPW-YBFXNURJSA-N	0	0	470.301	3.243	40	30		JGEBRN
C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c1	ZINC000408836348	570053136	/nfs/dbraw/zinc/05/31/36/570053136.db2.gz	QHHZYGYWCWAENB-FQWPPLDYSA-N	0	0	492.984	3.464	40	30		JGEBRN
C=CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(OC)cc2)cc1OC	ZINC000408843993	570054117	/nfs/dbraw/zinc/05/41/17/570054117.db2.gz	USHXOTPLSBOZQW-UDWIEESQSA-N	0	0	455.330	3.344	40	30		JGEBRN
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OS(=O)(=O)c1ccccc1	ZINC000408887140	570064681	/nfs/dbraw/zinc/06/46/81/570064681.db2.gz	MIMFRJYKJOQDSE-XQNSMLJCSA-N	0	0	474.560	3.474	40	30		JGEBRN
C=CCN1C(=O)/C(=C/c2cn(CC(=O)Nc3ccc(C)cc3)c3ccccc23)C(=O)NC1=S	ZINC000408901870	570068921	/nfs/dbraw/zinc/06/89/21/570068921.db2.gz	IDICOBPRJLMKLO-DEDYPNTBSA-N	0	0	458.543	3.401	40	30		JGEBRN
CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)ccc1OCC(N)=O	ZINC000408906774	570070947	/nfs/dbraw/zinc/07/09/47/570070947.db2.gz	DPHQDIVRHMRCLB-GQKMNLJRSA-N	0	0	483.546	3.360	40	30		JGEBRN
CCOC(=O)COc1c(Br)cc(/C=C2/S/C(=N/C)N(C)C2=O)cc1OCC	ZINC000408929858	570079466	/nfs/dbraw/zinc/07/94/66/570079466.db2.gz	OZVXKBWMOCKZIB-QECFJDBTSA-N	0	0	457.346	3.322	40	30		JGEBRN
C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2c3ccccc3NC2=O)[C@@H](C)C1	ZINC000253564092	570103821	/nfs/dbraw/zinc/10/38/21/570103821.db2.gz	GDIIWILYFHGWSA-KGLIPLIRSA-N	0	0	457.512	3.172	40	30		JGEBRN
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C\c3cc(Cl)ccc3OCC#N)sc2=N1	ZINC000409033918	570106294	/nfs/dbraw/zinc/10/62/94/570106294.db2.gz	GBIXGKDWXUYDQC-FGGAIWKESA-N	0	0	493.972	3.354	40	30		JGEBRN
C#CCN1C(=O)S/C(=C/c2cc(OCC)c(OCC(=O)OCC)cc2Br)C1=O	ZINC000409053945	570110878	/nfs/dbraw/zinc/11/08/78/570110878.db2.gz	DWNHPRCTNJNEPZ-CXUHLZMHSA-N	0	0	468.325	3.459	40	30		JGEBRN
C=CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OC)c(OC)c2)C1=O	ZINC000409063555	570115491	/nfs/dbraw/zinc/11/54/91/570115491.db2.gz	CETAEOBMASHPST-MDWZMJQESA-N	0	0	489.287	3.074	40	30		JGEBRN
C#CCOc1c(Br)cc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1OC	ZINC000409085368	570123068	/nfs/dbraw/zinc/12/30/68/570123068.db2.gz	OHQQSACEHOAMGB-PTNGSMBKSA-N	0	0	494.363	3.427	40	30		JGEBRN
C=CCOc1ccc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1I	ZINC000409089490	570124354	/nfs/dbraw/zinc/12/43/54/570124354.db2.gz	NWVMARMAXUALIX-RSYJBZMQSA-N	0	0	473.288	3.454	40	30		JGEBRN
COC(=O)COc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1OC	ZINC000409131908	570140469	/nfs/dbraw/zinc/14/04/69/570140469.db2.gz	ZCOYGICUBXPLHT-YVLHZVERSA-N	0	0	460.895	3.301	40	30		JGEBRN
COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)ccc1O	ZINC000409153452	570149772	/nfs/dbraw/zinc/14/97/72/570149772.db2.gz	LCIBSVLNDXQALP-PGBYLALNSA-N	0	0	453.520	3.107	40	30		JGEBRN
CN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	ZINC000409163310	570152625	/nfs/dbraw/zinc/15/26/25/570152625.db2.gz	PLJBKHGRNVUKBV-NMSSZPRHSA-N	0	0	452.492	3.301	40	30		JGEBRN
CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)ccc1O	ZINC000409166535	570153415	/nfs/dbraw/zinc/15/34/15/570153415.db2.gz	DZRJITAWGVABDY-MDIFQPDJSA-N	0	0	467.547	3.497	40	30		JGEBRN
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)ccc1OCC#N	ZINC000409200434	570165075	/nfs/dbraw/zinc/16/50/75/570165075.db2.gz	LJFXTWFMUVICQP-JAIQZWGSSA-N	0	0	481.486	3.044	40	30		JGEBRN
CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Br)c1OCC(N)=O	ZINC000409223127	570175142	/nfs/dbraw/zinc/17/51/42/570175142.db2.gz	HBDQYZSOCZDGIN-UHFFFAOYSA-N	0	0	489.366	3.413	40	30		JGEBRN
COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Br)c1OCC(N)=O	ZINC000409226783	570176041	/nfs/dbraw/zinc/17/60/41/570176041.db2.gz	WXIPSZRAGDCRTB-UHFFFAOYSA-N	0	0	489.366	3.365	40	30		JGEBRN
CCOC(=O)COc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1OC	ZINC000409275994	570189793	/nfs/dbraw/zinc/18/97/93/570189793.db2.gz	NSEBYHRRHPGEML-UHFFFAOYSA-N	0	0	474.311	3.300	40	30		JGEBRN
COC(=O)[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	ZINC000409288978	570193345	/nfs/dbraw/zinc/19/33/45/570193345.db2.gz	KBXLKNOSGSTYPQ-ZDUSSCGKSA-N	0	0	487.354	3.356	40	30		JGEBRN
C#CCOc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	ZINC000409289982	570193622	/nfs/dbraw/zinc/19/36/22/570193622.db2.gz	QCWSRQLRJIDMQW-UHFFFAOYSA-N	0	0	471.267	3.278	40	30		JGEBRN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)c([N+](=O)[O-])c1	ZINC000409294958	570194914	/nfs/dbraw/zinc/19/49/14/570194914.db2.gz	NGTMLJAQXKUEGF-UHFFFAOYSA-N	0	0	489.282	3.064	40	30		JGEBRN
COC(=O)[C@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	ZINC000409299767	570196378	/nfs/dbraw/zinc/19/63/78/570196378.db2.gz	RWMOLXGQMISAJE-NSHDSACASA-N	0	0	489.282	3.198	40	30		JGEBRN
COc1cc(N2CCOCC2)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	ZINC000409304818	570197728	/nfs/dbraw/zinc/19/77/28/570197728.db2.gz	LDRFUBUPVKROKA-UHFFFAOYSA-N	0	0	457.328	3.195	40	30		JGEBRN
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)OC	ZINC000409305974	570198045	/nfs/dbraw/zinc/19/80/45/570198045.db2.gz	OUZVPLIGPUBSCN-UHFFFAOYSA-N	0	0	474.311	3.300	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc([N+](=O)[O-])c1	ZINC000004789352	194399489	/nfs/dbraw/zinc/39/94/89/194399489.db2.gz	AVOLXWSXHSTXCX-MMACOIQUSA-N	0	0	486.521	3.176	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1coc2ccccc2c1=O	ZINC000004766258	194397315	/nfs/dbraw/zinc/39/73/15/194397315.db2.gz	HIMZSKCPZKZFHI-NQZBTDCJSA-N	0	0	465.502	3.358	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1coc2ccccc2c1=O	ZINC000004766250	194397359	/nfs/dbraw/zinc/39/73/59/194397359.db2.gz	HIMZSKCPZKZFHI-WHIIXXIBSA-N	0	0	465.502	3.358	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(OC)c1OC	ZINC000004767408	194398093	/nfs/dbraw/zinc/39/80/93/194398093.db2.gz	UGLSUCKRRFVCHF-CFSSXQINSA-N	0	0	457.523	3.268	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccc(F)c1	ZINC000004767478	194398127	/nfs/dbraw/zinc/39/81/27/194398127.db2.gz	DWXGLRQTENJLJN-YFZFPPMRSA-N	0	0	459.514	3.407	40	30		JGEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@]12c1ccccc1N(C(C)=O)C2=O	ZINC000009926773	195024780	/nfs/dbraw/zinc/02/47/80/195024780.db2.gz	QOEXAMCICIKAQC-RKOGDMNLSA-N	0	0	490.487	3.121	40	30		JGEBRN
CC/N=C1\S/C(=C\c2cc(OC)c(OCC(=O)OC)cc2Br)C(=O)N1CC	ZINC000059104137	195387702	/nfs/dbraw/zinc/38/77/02/195387702.db2.gz	FQPBXQHFHKUIKT-HNDCDSQRSA-N	0	0	457.346	3.322	40	30		JGEBRN
N#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C/c2ccc(Cl)cc2)c(=O)n1-c1ccccc1	ZINC000103792161	130660377	/nfs/dbraw/zinc/66/03/77/130660377.db2.gz	SBROWHXNAWLDKC-UCMJAKSHSA-N	0	0	473.989	3.422	40	30		JGEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	ZINC000032635387	518823123	/nfs/dbraw/zinc/82/31/23/518823123.db2.gz	IZMSXRCARWBMGF-QDVZPWOHSA-N	0	0	494.422	3.120	40	30		JGEBRN
C=CCOc1ccc(/C=C2\S/C(=N\c3ccc(S(N)(=O)=O)cc3)NC2=O)cc1OCC	ZINC000015932024	519014755	/nfs/dbraw/zinc/01/47/55/519014755.db2.gz	DGFMMARWTQDGRW-UYRXBGFRSA-N	0	0	459.549	3.189	40	30		JGEBRN
C=CCn1c(=O)/c(=C2/SC(C)=C(C)N2CC)s/c1=C1/C(=O)N(CC)C(=S)N1c1ccccc1	ZINC000033510271	519152377	/nfs/dbraw/zinc/15/23/77/519152377.db2.gz	RONPYILGBDKLBI-RSFSRFMPSA-N	0	0	498.699	3.243	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1	ZINC000020561012	520208894	/nfs/dbraw/zinc/20/88/94/520208894.db2.gz	OMOVMRSKTGXQRV-JBZDTAIVSA-N	0	0	457.523	3.270	40	30		JGEBRN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1F	ZINC000020561888	520252882	/nfs/dbraw/zinc/25/28/82/520252882.db2.gz	YLTGYIUETPWPMK-ONTRVFCTSA-N	0	0	459.514	3.409	40	30		JGEBRN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1	ZINC000020562119	520253036	/nfs/dbraw/zinc/25/30/36/520253036.db2.gz	YHMWXTIQPNOAHL-ONTRVFCTSA-N	0	0	459.514	3.409	40	30		JGEBRN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(F)c1	ZINC000033834407	520254680	/nfs/dbraw/zinc/25/46/80/520254680.db2.gz	YHMWXTIQPNOAHL-RFVSGWPVSA-N	0	0	459.514	3.409	40	30		JGEBRN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1F	ZINC000035898303	520255062	/nfs/dbraw/zinc/25/50/62/520255062.db2.gz	YLTGYIUETPWPMK-RFVSGWPVSA-N	0	0	459.514	3.409	40	30		JGEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	ZINC000009672824	520499999	/nfs/dbraw/zinc/49/99/99/520499999.db2.gz	CJRAROXHSWAHEL-ZTHZXAOBSA-N	0	0	485.533	3.187	40	30		JGEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	ZINC000009672822	520500325	/nfs/dbraw/zinc/50/03/25/520500325.db2.gz	CJRAROXHSWAHEL-DLQQFWPKSA-N	0	0	485.533	3.187	40	30		JGEBRN
CCOc1cc(N2/C(=N\C(=O)CC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc(Br)c1OCC	ZINC000016741048	520749093	/nfs/dbraw/zinc/74/90/93/520749093.db2.gz	BOZDIVQKCYPLJO-WFEAGBFJSA-N	0	0	491.429	3.258	40	30		JGEBRN
CCOC(=O)c1ccc(/N=C2\c3cc(Br)ccc3N(CN3CCOCC3)C2=O)cc1	ZINC000021486930	521466309	/nfs/dbraw/zinc/46/63/09/521466309.db2.gz	JMCUFVQSFDJRBM-HIXSDJFHSA-N	0	0	472.339	3.383	40	30		JGEBRN
COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccccc3C)n(-c3ccccc3)c2=O)cc1OC	ZINC000016779036	523462366	/nfs/dbraw/zinc/46/23/66/523462366.db2.gz	UKEJULOCVDVUGB-GLLJMYQNSA-N	0	0	497.576	3.366	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2Cl)cc1OC	ZINC000032502614	523886589	/nfs/dbraw/zinc/88/65/89/523886589.db2.gz	HHQBVOMVICYGMJ-PTOKGBLOSA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(F)c2)cc1	ZINC000032507467	523886729	/nfs/dbraw/zinc/88/67/29/523886729.db2.gz	JVAUAXNGUNAKIB-DZNXQGIDSA-N	0	0	468.959	3.332	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)cc1	ZINC000032508094	523887082	/nfs/dbraw/zinc/88/70/82/523887082.db2.gz	BFVFOJWQPXCROU-QNWGQDPCSA-N	0	0	450.969	3.193	40	30		JGEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Br)c1	ZINC000020561416	523970489	/nfs/dbraw/zinc/97/04/89/523970489.db2.gz	LSQLDXAFCUIEAR-OYYNGEPBSA-N	0	0	492.366	3.252	40	30		JGEBRN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000020561753	524007774	/nfs/dbraw/zinc/00/77/74/524007774.db2.gz	LMUCNWJGKZINKC-NBEPNCHPSA-N	0	0	455.507	3.370	40	30		JGEBRN
Cc1cc(C)c2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)nc2c1	ZINC000035291503	524349491	/nfs/dbraw/zinc/34/94/91/524349491.db2.gz	KLTRTSFAUMWNFI-UHFFFAOYSA-N	0	0	478.574	3.396	40	30		JGEBRN
COc1cccc(C(=O)CSc2nnc(NN=Cc3ccc(OCn4cccn4)c(OC)c3)[nH]2)c1	ZINC000020274067	525784916	/nfs/dbraw/zinc/78/49/16/525784916.db2.gz	OQDOYWMWWUUAFE-ZMOGYAJESA-N	0	0	493.549	3.476	40	30		JGEBRN
N#CCc1ccc(C(C#N)=C(CCCC(=O)Nc2cccc([N+](=O)[O-])c2)NNC(N)=S)cc1	ZINC000017188805	526485462	/nfs/dbraw/zinc/48/54/62/526485462.db2.gz	OUZVIHFOWTXPSP-KHDLQRJLSA-N	0	0	463.523	3.266	40	30		JGEBRN
N#Cc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccc(C#N)c5)n4)CO[C@H]23)c1	ZINC000005434071	526720530	/nfs/dbraw/zinc/72/05/30/526720530.db2.gz	FGBOOJPVUAHOKJ-WBADGQHESA-N	0	0	468.473	3.082	40	30	biogenic,in-vitro	JGEBRN
O=C(CSc1nnc(NN=Cc2ccc(F)cc2)[nH]1)Nc1cccc(N2CCCC2=O)c1	ZINC000009695137	527048640	/nfs/dbraw/zinc/04/86/40/527048640.db2.gz	NABLIPODXCINIT-FSJBWODESA-N	0	0	453.503	3.247	40	30		JGEBRN
CCOC(=O)C(C#N)=NNc1ccc(-n2c(C)nc3ccc(Br)cc3c2=O)cc1	ZINC000001652577	553981742	/nfs/dbraw/zinc/98/17/42/553981742.db2.gz	DSCSLGSXQXLVSS-XIEYBQDHSA-N	0	0	454.284	3.311	40	30		JGEBRN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000002806186	554356808	/nfs/dbraw/zinc/35/68/08/554356808.db2.gz	BPKRQVIVOCMHJV-YIILKADPSA-N	0	0	489.590	3.310	40	30		JGEBRN
CC1=C/C(=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)C(Br)=C(Br)C1=O	ZINC000008757375	554659732	/nfs/dbraw/zinc/65/97/32/554659732.db2.gz	ZGLZGWMSBVKJEB-MHWRWJLKSA-N	0	0	464.091	3.255	40	30		JGEBRN
C=C(C)Cc1c2c3ccnc4c3n(c2ccc1OCC(=O)NCCOCCO)c(=O)c1ccccc14	ZINC000008792518	554686257	/nfs/dbraw/zinc/68/62/57/554686257.db2.gz	WOUWISIIRSBRLX-UHFFFAOYSA-N	0	0	485.540	3.214	40	30	biogenic	JGEBRN
CCCCNC(=S)N/N=C/c1ccc(OS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c(OC)c1	ZINC000008882822	554777540	/nfs/dbraw/zinc/77/75/40/554777540.db2.gz	SHZKILFFHMWAOI-LPYMAVHISA-N	0	0	480.568	3.278	40	30		JGEBRN
C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	ZINC000013685038	555578541	/nfs/dbraw/zinc/57/85/41/555578541.db2.gz	WMCUSKZBDKMELC-UHFFFAOYSA-N	0	0	461.971	3.295	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1OC	ZINC000010001341	555590250	/nfs/dbraw/zinc/59/02/50/555590250.db2.gz	VGARXPXGYOOHAM-UHFFFAOYSA-N	0	0	497.577	3.151	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(C)cc1	ZINC000010001261	555590293	/nfs/dbraw/zinc/59/02/93/555590293.db2.gz	PXXAMGHIEJSTTI-UHFFFAOYSA-N	0	0	481.578	3.451	40	30		JGEBRN
C=CCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Br)cc2)c1	ZINC000013809793	555624476	/nfs/dbraw/zinc/62/44/76/555624476.db2.gz	AZSFWFMHDJSUEF-UHFFFAOYSA-N	0	0	471.360	3.457	40	30		JGEBRN
COc1cc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc(Br)c1O	ZINC000013958881	555662031	/nfs/dbraw/zinc/66/20/31/555662031.db2.gz	ZEPOEKJCELTNPJ-CAOOACKPSA-N	0	0	464.135	3.238	40	30		JGEBRN
CC(=NNc1nnc(SCC(=O)NCc2ccc(Cl)cc2)[nH]1)c1ccc2c(c1)OCO2	ZINC000020159868	555676995	/nfs/dbraw/zinc/67/69/95/555676995.db2.gz	RHVZRDWBXAIKBL-WYMPLXKRSA-N	0	0	458.931	3.431	40	30		JGEBRN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OCC)cc1	ZINC000020169176	555680083	/nfs/dbraw/zinc/68/00/83/555680083.db2.gz	QUHPXANAAXFIJS-GJULWVSJSA-N	0	0	471.550	3.278	40	30		JGEBRN
CCOc1cccc(NC(=O)CSc2nnc(NN=C(C)c3ccc4c(c3)OCO4)[nH]2)c1	ZINC000020189844	555691172	/nfs/dbraw/zinc/69/11/72/555691172.db2.gz	GDAKBZYKWDDXET-ZMOGYAJESA-N	0	0	454.512	3.499	40	30		JGEBRN
COC(=O)COc1c(Br)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC	ZINC000020196457	555695851	/nfs/dbraw/zinc/69/58/51/555695851.db2.gz	GSYYRRYPYBWJNP-FOKLQQMPSA-N	0	0	467.316	3.150	40	30		JGEBRN
CCOC(=O)[C@H]1CCCN(CC(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)C1	ZINC000014162792	555716710	/nfs/dbraw/zinc/71/67/10/555716710.db2.gz	XFRYPKXPEJXPNU-IBGZPJMESA-N	0	0	466.607	3.392	40	30		JGEBRN
N#Cc1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CCN(Cc1ccccc1)C2	ZINC000014162782	555716811	/nfs/dbraw/zinc/71/68/11/555716811.db2.gz	JXEBYUHYWLUPPF-UHFFFAOYSA-N	0	0	489.601	3.168	40	30		JGEBRN
COc1cccc(C=NNc2nnc(SCC(=O)Nc3ccccc3Br)[nH]2)c1O	ZINC000020274570	555749664	/nfs/dbraw/zinc/74/96/64/555749664.db2.gz	FNICMGRWQKWATE-AWQFTUOYSA-N	0	0	477.344	3.458	40	30		JGEBRN
Cn1c2nc(NN=Cc3c(F)cccc3Cl)n(CCCc3ccccc3)c2c(=O)n(C)c1=O	ZINC000012558805	556048936	/nfs/dbraw/zinc/04/89/36/556048936.db2.gz	ZRKDXIFPESASAR-VULFUBBASA-N	0	0	468.920	3.305	40	30		JGEBRN
O=C(CO/N=C/c1ccc(Cl)cc1)NCCCCNC(=O)CO/N=C\c1ccc(Cl)cc1	ZINC000016400458	556137813	/nfs/dbraw/zinc/13/78/13/556137813.db2.gz	HFPDNJGCAMPIAD-DYCUMYEBSA-N	0	0	479.364	3.407	40	30		JGEBRN
Cc1cc(C(C)(C)C)cc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@]3(O)c3ccccc32)c1C	ZINC000016700472	556154029	/nfs/dbraw/zinc/15/40/29/556154029.db2.gz	RPVQGEYAUBRGRG-SWBNBEOJSA-N	0	0	484.618	3.146	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)c(O)c1	ZINC000018188862	556300596	/nfs/dbraw/zinc/30/05/96/556300596.db2.gz	MZAWYRBJJLNWCF-IIYZAJTGSA-N	0	0	469.534	3.500	40	30		JGEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1	ZINC000030865223	556383044	/nfs/dbraw/zinc/38/30/44/556383044.db2.gz	GRGGMBAKXOADND-OAQYLSRUSA-N	0	0	469.607	3.216	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)cc1	ZINC000032502897	556437319	/nfs/dbraw/zinc/43/73/19/556437319.db2.gz	BWGDSAMLZBGTDF-UGJKGHESSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	ZINC000032502938	556437762	/nfs/dbraw/zinc/43/77/62/556437762.db2.gz	ASSYFXWPSHPIPA-OAVRJRIGSA-N	0	0	450.969	3.193	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	ZINC000032503684	556437813	/nfs/dbraw/zinc/43/78/13/556437813.db2.gz	RCYBXFOLLULJNG-QNWGQDPCSA-N	0	0	450.969	3.016	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)cc1OC	ZINC000032502945	556437819	/nfs/dbraw/zinc/43/78/19/556437819.db2.gz	RRSRTKGOMUVLCG-PTOKGBLOSA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2OC)cc1	ZINC000032504886	556438950	/nfs/dbraw/zinc/43/89/50/556438950.db2.gz	XMIZXVFYNWZTPP-PFXHXHRVSA-N	0	0	480.995	3.201	40	30		JGEBRN
O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	ZINC000032505555	556439440	/nfs/dbraw/zinc/43/94/40/556439440.db2.gz	LYQKNAMJYVJPPC-XWFMMPOZSA-N	0	0	456.923	3.462	40	30		JGEBRN
COc1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	ZINC000032506962	556440602	/nfs/dbraw/zinc/44/06/02/556440602.db2.gz	SRGRMKZHXPVUKU-IBSNTXEOSA-N	0	0	452.598	3.276	40	30		JGEBRN
O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	ZINC000032507318	556440972	/nfs/dbraw/zinc/44/09/72/556440972.db2.gz	IPIUDVIACXYFLR-PKBLUPHSSA-N	0	0	452.960	3.319	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(F)c2)cc1	ZINC000032507465	556441186	/nfs/dbraw/zinc/44/11/86/556441186.db2.gz	JVAUAXNGUNAKIB-QVYPKILJSA-N	0	0	468.959	3.332	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(F)c2)cc1OC	ZINC000032507502	556441607	/nfs/dbraw/zinc/44/16/07/556441607.db2.gz	PCWQUWZOMQYVMQ-FQCZDGKXSA-N	0	0	498.985	3.340	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000032507716	556442245	/nfs/dbraw/zinc/44/22/45/556442245.db2.gz	VEZLXMOCRLVHOQ-FCKOFNPBSA-N	0	0	480.995	3.201	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	ZINC000032634637	556455900	/nfs/dbraw/zinc/45/59/00/556455900.db2.gz	WFPVJNDJARIEFR-ACDXOUECSA-N	0	0	470.494	3.386	40	30		JGEBRN
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	ZINC000032634789	556455936	/nfs/dbraw/zinc/45/59/36/556455936.db2.gz	ZZQJVJDLNIEEET-XWFMMPOZSA-N	0	0	472.922	3.299	40	30		JGEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	ZINC000032634731	556455939	/nfs/dbraw/zinc/45/59/39/556455939.db2.gz	CLIMUEXSSAMONL-RNEAELQVSA-N	0	0	494.422	3.120	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	ZINC000032634984	556456209	/nfs/dbraw/zinc/45/62/09/556456209.db2.gz	YRHIUZGYTNKGEN-FBILQTODSA-N	0	0	499.383	3.269	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	ZINC000032634956	556456247	/nfs/dbraw/zinc/45/62/47/556456247.db2.gz	MGYVKAQTACQNKQ-MRFKTNQMSA-N	0	0	470.494	3.386	40	30		JGEBRN
N#Cc1ccc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3Cc3ccc(F)cc3)cc2)cc1	ZINC000067896565	560050308	/nfs/dbraw/zinc/05/03/08/560050308.db2.gz	XZDGNCKOONRRMK-ILBGXUMGSA-N	0	0	459.477	3.411	40	30	biogenic,in-vitro	JGEBRN
COc1ccccc1CN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1	ZINC000067896675	560050323	/nfs/dbraw/zinc/05/03/23/560050323.db2.gz	OJIONRCVCGPABN-ZEQKJWHPSA-N	0	0	471.513	3.280	40	30	biogenic,in-vitro	JGEBRN
N#Cc1ccc(CN2CCC[C@H]2c2nc(-c3ccnc(N4CCC(C(N)=O)CC4)c3)no2)cc1	ZINC000035424666	560081122	/nfs/dbraw/zinc/08/11/22/560081122.db2.gz	CVHBHGHIEBXCMQ-NRFANRHFSA-N	0	0	457.538	3.042	40	30	biogenic,in-vitro	JGEBRN
CCOC1=NC(C(F)(F)F)(C(F)(F)F)N=C(NC2=N[P@](=O)(OCC)C(C)(C)N2C)O1	ZINC000008665483	562948722	/nfs/dbraw/zinc/94/87/22/562948722.db2.gz	FDQZWPOMXYJWTC-SSEXGKCCSA-N	0	0	467.307	3.443	40	30		JGEBRN
Fc1ccccc1COc1cccc(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c1	ZINC000059418321	569603142	/nfs/dbraw/zinc/60/31/42/569603142.db2.gz	SHMCMCUWPDDOSY-WPWMEQJKSA-N	0	0	477.544	3.473	40	30		JGEBRN
CN(C1CCCCC1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1c2ccccc2NC1=O	ZINC000059489841	569605915	/nfs/dbraw/zinc/60/59/15/569605915.db2.gz	LMEKFXVIDDGKCJ-UHFFFAOYSA-N	0	0	457.512	3.316	40	30		JGEBRN
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	ZINC000033667786	569630479	/nfs/dbraw/zinc/63/04/79/569630479.db2.gz	YGQBQBCJXQLTSD-HNNXBMFYSA-N	0	0	486.623	3.388	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(OC)c1	ZINC000033834227	569635833	/nfs/dbraw/zinc/63/58/33/569635833.db2.gz	OMOVMRSKTGXQRV-XFPJRNFQSA-N	0	0	457.523	3.270	40	30		JGEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1OC	ZINC000034092359	569639557	/nfs/dbraw/zinc/63/95/57/569639557.db2.gz	SWFOVHMSLSXJMD-ORPRQENYSA-N	0	0	457.523	3.270	40	30		JGEBRN
COC(=O)c1c(F)c(F)c(S(=O)(=O)c2c(F)c(F)c(C(=O)OC)c(F)c2F)c(F)c1F	ZINC000095540823	569726504	/nfs/dbraw/zinc/72/65/04/569726504.db2.gz	ZFXIHYLOCWCUMO-UHFFFAOYSA-N	0	0	478.269	3.205	40	30		JGEBRN
CC(=NNC(=N)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccccc1O	ZINC000100062283	569752187	/nfs/dbraw/zinc/75/21/87/569752187.db2.gz	WNPWLEJKNGLXTA-CNPYVQQSSA-N	0	0	461.341	3.468	40	30		JGEBRN
CN(C1CCCCC1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1c2ccccc2N(C)C1=O	ZINC000100258552	569756401	/nfs/dbraw/zinc/75/64/01/569756401.db2.gz	PIBPSRZPQAVJCR-FLFQWRMESA-N	0	0	471.539	3.341	40	30		JGEBRN
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/Cc3ccncc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000036550912	569776423	/nfs/dbraw/zinc/77/64/23/569776423.db2.gz	KHHOUARHSDWEKJ-CUTGLFQFSA-N	0	0	494.632	3.365	40	30		JGEBRN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	ZINC000100972561	569778110	/nfs/dbraw/zinc/77/81/10/569778110.db2.gz	DQKFTXXEEYZJDX-QAYQYMSWSA-N	0	0	461.540	3.338	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)cc1	ZINC000101164252	569785289	/nfs/dbraw/zinc/78/52/89/569785289.db2.gz	OEYKCOZZNPVMRC-UHFFFAOYSA-N	0	0	451.552	3.442	40	30		JGEBRN
Cc1ccc(CN2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301778	569790537	/nfs/dbraw/zinc/79/05/37/569790537.db2.gz	OVTIKJJPBVBZLM-FZVFMAQTSA-N	0	0	464.996	3.324	40	30		JGEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	ZINC000101303097	569790618	/nfs/dbraw/zinc/79/06/18/569790618.db2.gz	UZVKYBSOHSSEHN-QVYPKILJSA-N	0	0	452.960	3.319	40	30		JGEBRN
COc1ccc(CCN2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101302693	569790624	/nfs/dbraw/zinc/79/06/24/569790624.db2.gz	PFTBVMVWABRMRQ-HDLZPDMHSA-N	0	0	495.022	3.067	40	30		JGEBRN
COc1ccc(OC)c(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101304445	569790867	/nfs/dbraw/zinc/79/08/67/569790867.db2.gz	JIUULZIBAVHJCV-FYSZDROOSA-N	0	0	496.994	3.038	40	30		JGEBRN
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	ZINC000101306521	569790930	/nfs/dbraw/zinc/79/09/30/569790930.db2.gz	QICPODUSQYLBAX-UGJKGHESSA-N	0	0	450.969	3.016	40	30		JGEBRN
COc1ccc(Cl)cc1N1C(=NC(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101307227	569791057	/nfs/dbraw/zinc/79/10/57/569791057.db2.gz	RLIREPWMNRUIHU-NZEUXEMISA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2c(C)cccc2C)cc1OC	ZINC000101310020	569791256	/nfs/dbraw/zinc/79/12/56/569791256.db2.gz	QSXHGNNBOROAHA-AQCRCWNCSA-N	0	0	474.604	3.165	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C)c2C)cc1OC	ZINC000101310777	569791591	/nfs/dbraw/zinc/79/15/91/569791591.db2.gz	HPVXNOHBTXBJOJ-LCQAGCGISA-N	0	0	474.604	3.165	40	30		JGEBRN
COc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101313426	569791979	/nfs/dbraw/zinc/79/19/79/569791979.db2.gz	UTBUZTPTUSCHSW-UGJKGHESSA-N	0	0	466.968	3.029	40	30		JGEBRN
Cc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F	ZINC000101314635	569792528	/nfs/dbraw/zinc/79/25/28/569792528.db2.gz	GCOPHAUJQJXMEB-OLRZEJHZSA-N	0	0	468.959	3.468	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000101316215	569792687	/nfs/dbraw/zinc/79/26/87/569792687.db2.gz	ZSHQJDXTVNHMSX-RQIDFLJBSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000101316274	569792695	/nfs/dbraw/zinc/79/26/95/569792695.db2.gz	DWGLYOHJEKQOJS-OAVRJRIGSA-N	0	0	466.968	3.029	40	30		JGEBRN
CCc1cccc(CC)c1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101317026	569792958	/nfs/dbraw/zinc/79/29/58/569792958.db2.gz	PLWRLLZYVSXLFE-CBGCSSRTSA-N	0	0	458.605	3.492	40	30		JGEBRN
CCc1cccc(CC)c1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101317030	569792986	/nfs/dbraw/zinc/79/29/86/569792986.db2.gz	PLWRLLZYVSXLFE-PONTWAKMSA-N	0	0	458.605	3.492	40	30		JGEBRN
Cc1cc(C(=O)/C(C#N)=N\c2ccc(N(C)C)cc2)c(CN2C(=O)c3ccccc3C2=O)c(=O)n1C	ZINC000104135114	569841863	/nfs/dbraw/zinc/84/18/63/569841863.db2.gz	DOZALBJQGXNOAB-FAJYDZGRSA-N	0	0	481.512	3.035	40	30		JGEBRN
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/C=N\c1cccc(Cl)c1	ZINC000104144993	569841995	/nfs/dbraw/zinc/84/19/95/569841995.db2.gz	GRZPERYMPNHTIV-JCMHNJIXSA-N	0	0	489.015	3.158	40	30		JGEBRN
Cc1ccc(S(=O)(=O)N/N=C2\CC[C@H]3C[C@H]3CC\C2=N\NS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000104153481	569842199	/nfs/dbraw/zinc/84/21/99/569842199.db2.gz	KWRPUWORZSRKKW-BKBLZAMUSA-N	0	0	488.635	3.482	40	30		JGEBRN
Cc1ccc(S(=O)(=O)NN=C(c2nc3ccc(Cl)cc3[nH]c2=O)[C@@H](O)c2ccco2)cc1	ZINC000104295276	569844881	/nfs/dbraw/zinc/84/48/81/569844881.db2.gz	AOFZSBFZBLTBOC-FVBVXOILSA-N	0	0	472.910	3.306	40	30		JGEBRN
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000107553375	569856502	/nfs/dbraw/zinc/85/65/02/569856502.db2.gz	NXUDVARHODJXBM-UHFFFAOYSA-N	0	0	484.513	3.215	40	30		JGEBRN
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1OC	ZINC000108214828	569859022	/nfs/dbraw/zinc/85/90/22/569859022.db2.gz	ZPYPLSSMAQBIBU-UHFFFAOYSA-N	0	0	469.542	3.315	40	30		JGEBRN
CC1=C[C@H]2[C@@H]3C[C@@H](C)[C@@]4(OCO[C@]45COCO5)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)CC(C=O)=C(O)C=C12	ZINC000118913840	569862927	/nfs/dbraw/zinc/86/29/27/569862927.db2.gz	WKLPTHVGGWUGJV-YWAYHHJBSA-N	0	0	458.551	3.397	40	30		JGEBRN
CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C	ZINC000118922280	569863624	/nfs/dbraw/zinc/86/36/24/569863624.db2.gz	LUJZZFFXIAUOSC-ITLYCZGFSA-N	0	0	486.561	3.270	40	30		JGEBRN
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSc1ncnc2[nH]cnc21	ZINC000118931523	569863961	/nfs/dbraw/zinc/86/39/61/569863961.db2.gz	DDBPULUXGKNJDE-UQMCHSIZSA-N	0	0	494.617	3.456	40	30		JGEBRN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1	ZINC000137476437	569865017	/nfs/dbraw/zinc/86/50/17/569865017.db2.gz	NLTZKKWSLMIBDE-NBEPNCHPSA-N	0	0	487.549	3.364	40	30		JGEBRN
C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OCC)c1OCC(=O)OC	ZINC000197485871	569873657	/nfs/dbraw/zinc/87/36/57/569873657.db2.gz	KGTMRKFWLMWDTE-MOSHPQCFSA-N	0	0	450.516	3.136	40	30		JGEBRN
NC(=S)N/N=C/c1ccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)o1	ZINC000217038837	569879832	/nfs/dbraw/zinc/87/98/32/569879832.db2.gz	VALDEVULYLUSIL-FSJBWODESA-N	0	0	462.984	3.491	40	30		JGEBRN
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc4c(c3)OCO4)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	ZINC000218173982	569882980	/nfs/dbraw/zinc/88/29/80/569882980.db2.gz	UOCOPFVSQSFKGJ-VIZSFHNOSA-N	0	0	459.520	3.126	40	30		JGEBRN
C=CCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)s1	ZINC000222746150	569890142	/nfs/dbraw/zinc/89/01/42/569890142.db2.gz	KSBJNBUNTGGRFW-QGZVFWFLSA-N	0	0	466.654	3.429	40	30		JGEBRN
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O	ZINC000224137740	569934209	/nfs/dbraw/zinc/93/42/09/569934209.db2.gz	XRJAHIUGUWQKSN-UHFFFAOYSA-N	0	0	451.495	3.066	40	30		JGEBRN
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2cccc(C)c2)S1(=O)=O	ZINC000224586787	569949641	/nfs/dbraw/zinc/94/96/41/569949641.db2.gz	CWZYEYJZTTYDPC-UHFFFAOYSA-N	0	0	472.563	3.274	40	30		JGEBRN
C=CCOc1ccc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1	ZINC000408621243	569978194	/nfs/dbraw/zinc/97/81/94/569978194.db2.gz	OUWRBHVXZQZDGY-UHFFFAOYSA-N	0	0	486.331	3.261	40	30		JGEBRN
COc1ccc(-c2ccc(C=NN=c3[nH]c4nonc4nc3Nc3ccc(F)cc3)o2)c([N+](=O)[O-])c1	ZINC000408720823	570026518	/nfs/dbraw/zinc/02/65/18/570026518.db2.gz	DVROROWRNIRZQW-MYKKPKGFSA-N	0	0	490.411	3.362	40	30		JGEBRN
CN(C)c1ccc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1[N+](=O)[O-]	ZINC000408720634	570026562	/nfs/dbraw/zinc/02/65/62/570026562.db2.gz	AUXLEKUVOBCUOM-ZVHZXABRSA-N	0	0	481.492	3.011	40	30		JGEBRN
Ic1ccc(C=NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)o1	ZINC000408727822	570028414	/nfs/dbraw/zinc/02/84/14/570028414.db2.gz	SFSWNPVIOKOABY-UDWIEESQSA-N	0	0	475.294	3.281	40	30		JGEBRN
CCOC(=O)C1=C(C)NC(NC#N)=N[C@H]1c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-]	ZINC000408732500	570029528	/nfs/dbraw/zinc/02/95/28/570029528.db2.gz	VWIPCCIOAWFIRT-NRFANRHFSA-N	0	0	465.466	3.090	40	30		JGEBRN
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2ccccc2)cc1OC	ZINC000226010798	570032491	/nfs/dbraw/zinc/03/24/91/570032491.db2.gz	CSDSEGDVMUNRAS-UHFFFAOYSA-N	0	0	465.531	3.405	40	30		JGEBRN
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C4(C#N)CC4)cc3)CC2)cc1OC	ZINC000226074509	570036016	/nfs/dbraw/zinc/03/60/16/570036016.db2.gz	IJJKHBYMGBWGSZ-UHFFFAOYSA-N	0	0	469.563	3.298	40	30		JGEBRN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccc(Cl)cc1	ZINC000408813917	570049881	/nfs/dbraw/zinc/04/98/81/570049881.db2.gz	FWKBDNCHYCCTQD-FBHQFGEZSA-N	0	0	493.972	3.354	40	30		JGEBRN
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2	ZINC000408833141	570052917	/nfs/dbraw/zinc/05/29/17/570052917.db2.gz	TUDUKRIWJHGMBS-FOOJEKODSA-N	0	0	472.566	3.119	40	30		JGEBRN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1ccccc1Cl	ZINC000408836629	570053149	/nfs/dbraw/zinc/05/31/49/570053149.db2.gz	TUMTTYVPUSZBBZ-FBHQFGEZSA-N	0	0	493.972	3.354	40	30		JGEBRN
COC(=O)COc1c(I)cc(C=C2C(=O)c3ccccc3C2=O)cc1OC	ZINC000408912492	570073470	/nfs/dbraw/zinc/07/34/70/570073470.db2.gz	HEMULSVJRZFTOF-UHFFFAOYSA-N	0	0	478.238	3.314	40	30		JGEBRN
COC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1	ZINC000408928784	570079140	/nfs/dbraw/zinc/07/91/40/570079140.db2.gz	JBDIBGSBONUZCI-AULJNTNUSA-N	0	0	467.547	3.309	40	30		JGEBRN
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccccc2OCC(=O)OC)C1=O	ZINC000409007820	570098488	/nfs/dbraw/zinc/09/84/88/570098488.db2.gz	SGBQRDANZWRXJT-UYRXBGFRSA-N	0	0	481.526	3.408	40	30		JGEBRN
COc1ccccc1NC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC	ZINC000409011662	570099811	/nfs/dbraw/zinc/09/98/11/570099811.db2.gz	HDJUAHNTMCZJEJ-MFKUBSTISA-N	0	0	483.546	3.342	40	30		JGEBRN
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(OC)c1O	ZINC000409031394	570105877	/nfs/dbraw/zinc/10/58/77/570105877.db2.gz	AHUGEHKNUQXZSI-RNHBDSLOSA-N	0	0	490.581	3.241	40	30		JGEBRN
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2	ZINC000409038471	570106970	/nfs/dbraw/zinc/10/69/70/570106970.db2.gz	PAZOAMQTSHBWHL-LHBRDVBXSA-N	0	0	460.555	3.363	40	30		JGEBRN
C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OCC	ZINC000409044409	570108260	/nfs/dbraw/zinc/10/82/60/570108260.db2.gz	BYFURVXHPUHDNF-CXUHLZMHSA-N	0	0	468.325	3.459	40	30		JGEBRN
C=CCOc1ccc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1I	ZINC000409089487	570124324	/nfs/dbraw/zinc/12/43/24/570124324.db2.gz	NWVMARMAXUALIX-GMROUXNLSA-N	0	0	473.288	3.454	40	30		JGEBRN
C=CCOc1c(Br)cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	ZINC000409133540	570141305	/nfs/dbraw/zinc/14/13/05/570141305.db2.gz	LIGRTUKRWWZDDG-INIZCTEOSA-N	0	0	464.312	3.487	40	30		JGEBRN
N#Cc1ccccc1COc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCOCC2)C1=O	ZINC000409143274	570145601	/nfs/dbraw/zinc/14/56/01/570145601.db2.gz	MOAZTHPSYMKRQL-FYJGNVAPSA-N	0	0	463.515	3.032	40	30		JGEBRN
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC	ZINC000409153098	570149659	/nfs/dbraw/zinc/14/96/59/570149659.db2.gz	KVBSSDPCBCHANM-JMIUGGIZSA-N	0	0	466.471	3.111	40	30		JGEBRN
COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc(OC)c1OC	ZINC000409165564	570153212	/nfs/dbraw/zinc/15/32/12/570153212.db2.gz	ZOHHPNIMQOLZAY-DXNZBDRBSA-N	0	0	497.573	3.419	40	30		JGEBRN
N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C1=O	ZINC000409168294	570153946	/nfs/dbraw/zinc/15/39/46/570153946.db2.gz	MIXWDYJGPKROOF-FYJGNVAPSA-N	0	0	463.515	3.032	40	30		JGEBRN
C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OC)cc1OC	ZINC000261361878	570167353	/nfs/dbraw/zinc/16/73/53/570167353.db2.gz	BIZLHKPYVNKGGS-JOCHJYFZSA-O	0	0	451.528	3.345	40	30		JGEBRN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(Cl)c1	ZINC000409275592	570189801	/nfs/dbraw/zinc/18/98/01/570189801.db2.gz	KIOXFEOMXAZEAT-UHFFFAOYSA-N	0	0	463.719	3.121	40	30		JGEBRN
COC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	ZINC000409288975	570193331	/nfs/dbraw/zinc/19/33/31/570193331.db2.gz	KBXLKNOSGSTYPQ-CYBMUJFWSA-N	0	0	487.354	3.356	40	30		JGEBRN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OC(C)=O	ZINC000409300376	570196498	/nfs/dbraw/zinc/19/64/98/570196498.db2.gz	WFTCXWAVGUUGTP-UHFFFAOYSA-N	0	0	459.256	3.437	40	30		JGEBRN
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(OCC)c1	ZINC000409324053	570201691	/nfs/dbraw/zinc/20/16/91/570201691.db2.gz	RPXNGJGWFKULQX-UHFFFAOYSA-N	0	0	487.354	3.257	40	30		JGEBRN
C=C1C[C@@](Cn2cc(Br)c(=O)[nH]c2=O)(c2ccc(-c3ccccc3)cc2)OC1=O	ZINC000001485943	194126008	/nfs/dbraw/zinc/12/60/08/194126008.db2.gz	PIBKIDIBQULXPL-JOCHJYFZSA-N	0	0	453.292	3.365	40	30		JGEBRN
N#Cc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)NC3CCCCC3)C2)cc1	ZINC000004236199	194385450	/nfs/dbraw/zinc/38/54/50/194385450.db2.gz	NZIOVJAQODZZBH-AZUAARDMSA-N	0	0	459.550	3.434	40	30	biogenic,in-vitro	JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc([N+](=O)[O-])c1	ZINC000004789364	194399596	/nfs/dbraw/zinc/39/95/96/194399596.db2.gz	AVOLXWSXHSTXCX-ZKYUUJBMSA-N	0	0	486.521	3.176	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(N(C)C)cc1	ZINC000004761115	194395931	/nfs/dbraw/zinc/39/59/31/194395931.db2.gz	ZJRYYEYHYBXSAF-VZPUWSDOSA-N	0	0	484.593	3.334	40	30		JGEBRN
CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)ccc1O	ZINC000004764101	194396689	/nfs/dbraw/zinc/39/66/89/194396689.db2.gz	KFQROEKXKTVJNZ-XFPJRNFQSA-N	0	0	457.523	3.356	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)cc1OC	ZINC000004765986	194397113	/nfs/dbraw/zinc/39/71/13/194397113.db2.gz	UREYGGMYDYSRCB-WHIIXXIBSA-N	0	0	457.523	3.268	40	30		JGEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@]12c1ccccc1N(CC)C2=O	ZINC000009926765	195024707	/nfs/dbraw/zinc/02/47/07/195024707.db2.gz	TWHVZDGRZICPDK-CRYYWNKWSA-N	0	0	458.514	3.455	40	30		JGEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@]12c1ccccc1N(CC)C2=O	ZINC000009926777	195024813	/nfs/dbraw/zinc/02/48/13/195024813.db2.gz	TXIFPNXSCNIPEV-UULLZXFKSA-N	0	0	488.540	3.464	40	30		JGEBRN
Oc1ccc(Cc2ccccc2)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1	ZINC000059417908	195399990	/nfs/dbraw/zinc/39/99/90/195399990.db2.gz	HOXVKLUUZDIUDA-ZXVVBBHZSA-N	0	0	473.581	3.441	40	30		JGEBRN
Cc1ccc(C)c(Cn2c(N=NCc3ccccc3Cl)nc3c2c(=O)n(C)c(=O)n3C)c1	ZINC000096306658	130057368	/nfs/dbraw/zinc/05/73/68/130057368.db2.gz	DHONOXWNNBFMCR-BRJLIKDPSA-N	0	0	450.930	3.198	40	30		JGEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	ZINC000032634730	518823148	/nfs/dbraw/zinc/82/31/48/518823148.db2.gz	CLIMUEXSSAMONL-YQBFYPLFSA-N	0	0	494.422	3.120	40	30		JGEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	ZINC000022416818	518941096	/nfs/dbraw/zinc/94/10/96/518941096.db2.gz	WPDMAEPAGDEWQY-INIZCTEOSA-N	0	0	461.971	3.295	40	30		JGEBRN
C=CCOC(=O)[C@H]1/C(=N\O)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(Br)cc1	ZINC000036040201	518978008	/nfs/dbraw/zinc/97/80/08/518978008.db2.gz	QWGGBHGFMADIOT-HKEMVGRTSA-N	0	0	466.328	3.208	40	30		JGEBRN
CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)OCC)=C(N)OC1=C2C(=O)C[C@H](c2ccco2)C1	ZINC000020676994	519865689	/nfs/dbraw/zinc/86/56/89/519865689.db2.gz	SAKPTKMHZXXZPL-QWXGXRTQSA-N	0	0	462.502	3.438	40	30		JGEBRN
CCCCCCCSC[C@H]1C(=O)[C@@]23[C@H](O)[C@@H]1CC[C@@H]2[C@@]12CO[C@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	ZINC000073278453	520066603	/nfs/dbraw/zinc/06/66/03/520066603.db2.gz	SAHCNJNBEXQOTH-DSTPWPQCSA-N	0	0	496.710	3.139	40	30		JGEBRN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1	ZINC000033834250	520255108	/nfs/dbraw/zinc/25/51/08/520255108.db2.gz	JCXBDSNHGBWWID-UPKQVVFYSA-N	0	0	471.550	3.278	40	30		JGEBRN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1F	ZINC000035898302	520255355	/nfs/dbraw/zinc/25/53/55/520255355.db2.gz	YLTGYIUETPWPMK-XWRIVVANSA-N	0	0	459.514	3.409	40	30		JGEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC(C)=O)c(OCC)c1	ZINC000009672821	520499769	/nfs/dbraw/zinc/49/97/69/520499769.db2.gz	CJRAROXHSWAHEL-JYYJXNPCSA-N	0	0	485.533	3.187	40	30		JGEBRN
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000035898335	522238238	/nfs/dbraw/zinc/23/82/38/522238238.db2.gz	WFYVXASYNUSJTP-RQPRICHHSA-N	0	0	457.523	3.356	40	30		JGEBRN
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccc2c(c1)OCO2	ZINC000019858559	522884147	/nfs/dbraw/zinc/88/41/47/522884147.db2.gz	HIBTZXAZKZYBSE-WVFSVQOHSA-N	0	0	481.526	3.411	40	30		JGEBRN
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccn1	ZINC000017537222	522885193	/nfs/dbraw/zinc/88/51/93/522885193.db2.gz	UYWLSMCQPCLZDG-WTNAPCKOSA-N	0	0	462.502	3.024	40	30		JGEBRN
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/C=N/c1cccc(Cl)c1	ZINC000001655564	525033318	/nfs/dbraw/zinc/03/33/18/525033318.db2.gz	GRZPERYMPNHTIV-PXLXIMEGSA-N	0	0	489.015	3.158	40	30		JGEBRN
N#Cc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccc(F)cc3)C2)cc1	ZINC000004258912	526602403	/nfs/dbraw/zinc/60/24/03/526602403.db2.gz	ZMLKCJHMDDSTID-FXAWDEMLSA-N	0	0	456.477	3.371	40	30	biogenic,in-vitro	JGEBRN
N#Cc1cccc(NC(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3cccnc3)C2)c1	ZINC000004259018	526720915	/nfs/dbraw/zinc/72/09/15/526720915.db2.gz	YRCRHXHYIOLHJE-PKOBYXMFSA-N	0	0	454.490	3.018	40	30	biogenic,in-vitro	JGEBRN
NC(=O)CC1S/C(=N\c2cccc(C(F)(F)F)c2)N(Cc2ccc3c(c2)OCO3)C1=O	ZINC000020436727	526905818	/nfs/dbraw/zinc/90/58/18/526905818.db2.gz	YIHARQSYRKCKJA-XZHXWOGCSA-N	0	0	451.426	3.441	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	ZINC000032634958	526981039	/nfs/dbraw/zinc/98/10/39/526981039.db2.gz	MGYVKAQTACQNKQ-MAVJWVOHSA-N	0	0	470.494	3.386	40	30		JGEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	ZINC000032506759	527228704	/nfs/dbraw/zinc/22/87/04/527228704.db2.gz	RJTGLWZWLXDOBU-XWGOGYMWSA-N	0	0	483.384	3.432	40	30		JGEBRN
O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	ZINC000032506462	527275274	/nfs/dbraw/zinc/27/52/74/527275274.db2.gz	FZVWAWMJCWEKML-JFOZHCFESA-N	0	0	483.384	3.432	40	30		JGEBRN
O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	ZINC000032505561	527284712	/nfs/dbraw/zinc/28/47/12/527284712.db2.gz	SVDIZXNHQBFSEB-JLBSRVSVSA-N	0	0	456.923	3.462	40	30		JGEBRN
O=[N+]([O-])c1ccc(Cl)c(C=NN=c2nc(NCc3ccccc3)[nH]c(N3CCOCC3)n2)c1	ZINC000015222041	527354043	/nfs/dbraw/zinc/35/40/43/527354043.db2.gz	AAHVLBQBZCUIDI-ZVHZXABRSA-N	0	0	468.905	3.328	40	30		JGEBRN
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000001425563	553969957	/nfs/dbraw/zinc/96/99/57/553969957.db2.gz	QPMHNDBVAUWGJQ-DLPLYFIVSA-N	0	0	483.542	3.396	40	30		JGEBRN
CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C	ZINC000002138355	554063178	/nfs/dbraw/zinc/06/31/78/554063178.db2.gz	LUJZZFFXIAUOSC-GJDZSDTHSA-N	0	0	486.561	3.270	40	30		JGEBRN
CCOC(=O)[C@](C#N)(CCC(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](C)COC(C)=O	ZINC000005046569	554485631	/nfs/dbraw/zinc/48/56/31/554485631.db2.gz	ANTBCUXMEHZINS-KTHZDUCCSA-N	0	0	463.447	3.343	40	30		JGEBRN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1cccs1	ZINC000006089268	554503752	/nfs/dbraw/zinc/50/37/52/554503752.db2.gz	IIALECWUDYOSHT-VLOXRPPESA-N	0	0	488.594	3.338	40	30		JGEBRN
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)NC)CC(=O)N2Cc2ccc(OC)cc2)cc1	ZINC000013424339	555398443	/nfs/dbraw/zinc/39/84/43/555398443.db2.gz	RLPAJCFGKGZOMZ-VWOFGYOZSA-N	0	0	455.536	3.140	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1F	ZINC000010041362	555606022	/nfs/dbraw/zinc/60/60/22/555606022.db2.gz	RUCKZLRQPLYCTE-UHFFFAOYSA-N	0	0	485.541	3.281	40	30		JGEBRN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000020190452	555691486	/nfs/dbraw/zinc/69/14/86/555691486.db2.gz	BPKRQVIVOCMHJV-JBZDTAIVSA-N	0	0	489.590	3.310	40	30		JGEBRN
CCOc1ccc2nc(NCCNC(=O)c3cc(OC)c(OC)c(OC)c3)c(C#N)cc2c1	ZINC000019519962	556350771	/nfs/dbraw/zinc/35/07/71/556350771.db2.gz	PEUYYRDOXVDVPZ-UHFFFAOYSA-N	0	0	450.495	3.373	40	30		JGEBRN
C=CCN1CCN([C@H](c2nnnn2CCc2ccc(OC)c(OC)c2)c2ccc(Cl)cc2)CC1	ZINC000019560679	556354136	/nfs/dbraw/zinc/35/41/36/556354136.db2.gz	JPZADHRMFABXNL-DEOSSOPVSA-N	0	0	483.016	3.479	40	30		JGEBRN
C[C@H](C(=O)N(C)CCC#N)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O	ZINC000030883923	556386974	/nfs/dbraw/zinc/38/69/74/556386974.db2.gz	CJONKFMYVDYVOC-QOQAKOHJSA-N	0	0	469.626	3.382	40	30	biogenic,in-vitro	JGEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	ZINC000032502939	556437686	/nfs/dbraw/zinc/43/76/86/556437686.db2.gz	ASSYFXWPSHPIPA-ZRFXMRQPSA-N	0	0	450.969	3.193	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	ZINC000032503965	556438357	/nfs/dbraw/zinc/43/83/57/556438357.db2.gz	GQMYEGJWDDDTMU-QNWGQDPCSA-N	0	0	450.969	3.016	40	30		JGEBRN
O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	ZINC000032505565	556439459	/nfs/dbraw/zinc/43/94/59/556439459.db2.gz	SVDIZXNHQBFSEB-ZKACAFABSA-N	0	0	456.923	3.462	40	30		JGEBRN
O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000032507540	556441772	/nfs/dbraw/zinc/44/17/72/556441772.db2.gz	TWBGUYOKHVYKET-DULHLBTOSA-N	0	0	470.494	3.429	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC)c(Cl)c2)cc1	ZINC000032507649	556442239	/nfs/dbraw/zinc/44/22/39/556442239.db2.gz	PYNFCTIUHGNVAP-PFXHXHRVSA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	ZINC000032508114	556442848	/nfs/dbraw/zinc/44/28/48/556442848.db2.gz	AKOOENCEJDPMFO-OAVRJRIGSA-N	0	0	450.969	3.193	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	ZINC000032635301	556456835	/nfs/dbraw/zinc/45/68/35/556456835.db2.gz	FHBBTSLKLXNPMV-JFOZHCFESA-N	0	0	454.932	3.160	40	30		JGEBRN
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	ZINC000032639612	556458891	/nfs/dbraw/zinc/45/88/91/556458891.db2.gz	ZSSUJJDTUPJPGO-YKHTYXQRSA-N	0	0	492.404	3.329	40	30		JGEBRN
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	ZINC000032639610	556458897	/nfs/dbraw/zinc/45/88/97/556458897.db2.gz	ZSSUJJDTUPJPGO-DXNFXHBHSA-N	0	0	492.404	3.329	40	30		JGEBRN
Cc1ncsc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)[C@H]1CO	ZINC000072321197	560076850	/nfs/dbraw/zinc/07/68/50/560076850.db2.gz	PPBDLVRWNYKNHY-NFBKMPQASA-N	0	0	462.531	3.037	40	30	biogenic,in-vitro	JGEBRN
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccn1	ZINC000055523426	569591945	/nfs/dbraw/zinc/59/19/45/569591945.db2.gz	UYWLSMCQPCLZDG-BULFRSBZSA-N	0	0	462.502	3.024	40	30		JGEBRN
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(C)N=2	ZINC000059418498	569603384	/nfs/dbraw/zinc/60/33/84/569603384.db2.gz	SRRFRHLWXYGFQW-FVIVVMBBSA-N	0	0	490.581	3.372	40	30		JGEBRN
C[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2c3ccccc3NC2=O)[C@@H]1C	ZINC000059489838	569605840	/nfs/dbraw/zinc/60/58/40/569605840.db2.gz	DYEWIURUKITHER-ZIAGYGMSSA-N	0	0	457.512	3.172	40	30		JGEBRN
C[C@@H]1C[C@@H](C)CCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1c2ccccc2NC1=O	ZINC000059489835	569605866	/nfs/dbraw/zinc/60/58/66/569605866.db2.gz	GDIIWILYFHGWSA-UONOGXRCSA-N	0	0	457.512	3.172	40	30		JGEBRN
Cn1c2nc(N=NCc3ccccc3Cl)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O	ZINC000062825030	569614983	/nfs/dbraw/zinc/61/49/83/569614983.db2.gz	JTVOZDQLMOLIFT-MYKKPKGFSA-N	0	0	457.321	3.235	40	30		JGEBRN
O=C(COc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1Br)N1CCOCC1	ZINC000033600728	569628546	/nfs/dbraw/zinc/62/85/46/569628546.db2.gz	QEPZTNXYRJGADU-CIAFOILYSA-N	0	0	463.288	3.041	40	30		JGEBRN
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C)c1	ZINC000033651178	569629668	/nfs/dbraw/zinc/62/96/68/569629668.db2.gz	SETHEXMKSONMME-UHFFFAOYSA-N	0	0	465.579	3.484	40	30		JGEBRN
COc1cccc(C(=O)[C@@H]2[C@@H](c3cccnc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N32)c1	ZINC000033821874	569635759	/nfs/dbraw/zinc/63/57/59/569635759.db2.gz	YFJZSOYNYPSQLN-INADMSBESA-N	0	0	450.498	3.336	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1OC	ZINC000033834270	569635935	/nfs/dbraw/zinc/63/59/35/569635935.db2.gz	VZPWBHZLDXJJGH-YIILKADPSA-N	0	0	457.523	3.270	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000033834319	569636070	/nfs/dbraw/zinc/63/60/70/569636070.db2.gz	IKVKCCJSKVHMFR-XFPJRNFQSA-N	0	0	487.549	3.279	40	30		JGEBRN
CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2cc(OC)c(OC)c(OC)c2)c([N+](=O)[O-])c1	ZINC000034847552	569666998	/nfs/dbraw/zinc/66/69/98/569666998.db2.gz	ADXPNWIBAXDURY-HMAPJEAMSA-N	0	0	480.543	3.487	40	30		JGEBRN
COc1ccc(NC(=S)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)c(OC)c1	ZINC000035311309	569680167	/nfs/dbraw/zinc/68/01/67/569680167.db2.gz	XFLYISNEHXXOLK-UHFFFAOYSA-N	0	0	451.508	3.251	40	30		JGEBRN
C[C@@H](Sc1nnc(CCC(N)=O)n1C[C@H]1CCCO1)C(=O)C=C1N(C)c2ccccc2C1(C)C	ZINC000069538140	569693223	/nfs/dbraw/zinc/69/32/23/569693223.db2.gz	JPCNEQJKRFYRDI-KVPXZFMTSA-N	0	0	483.638	3.236	40	30		JGEBRN
CCCCCCCSC[C@@H]1C(=O)[C@@]23[C@H](O)[C@@H]1CC[C@@H]2[C@@]12CO[C@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	ZINC000073278455	569704356	/nfs/dbraw/zinc/70/43/56/569704356.db2.gz	SAHCNJNBEXQOTH-IKDFWEKKSA-N	0	0	496.710	3.139	40	30		JGEBRN
C=C1CO[C@@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1	ZINC000077024294	569704723	/nfs/dbraw/zinc/70/47/23/569704723.db2.gz	BLYNQWCAFUPIDB-QHWMMSMNSA-N	0	0	468.509	3.241	40	30		JGEBRN
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/N=N\c1ccccc1	ZINC000100249270	569756240	/nfs/dbraw/zinc/75/62/40/569756240.db2.gz	OUQFJJMINLXBAE-MRCUWXFGSA-N	0	0	455.558	3.169	40	30		JGEBRN
COCCCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/S(=O)(=O)c1ccccc1	ZINC000100913118	569775566	/nfs/dbraw/zinc/77/55/66/569775566.db2.gz	OYHNKXHMSHEFFH-RABLAQOOSA-N	0	0	461.521	3.293	40	30		JGEBRN
C=CCn1c(CCN2C(=O)c3cccc4cccc(c43)C2=O)nnc1SCC(=O)OCC	ZINC000036644166	569779597	/nfs/dbraw/zinc/77/95/97/569779597.db2.gz	SLYMXSQYQJRJKE-UHFFFAOYSA-N	0	0	450.520	3.111	40	30		JGEBRN
CN(C)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101300004	569790227	/nfs/dbraw/zinc/79/02/27/569790227.db2.gz	ZDEHHWYEPWDTSY-YMYHBSLRSA-N	0	0	480.011	3.086	40	30		JGEBRN
CN(C)c1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101300040	569790241	/nfs/dbraw/zinc/79/02/41/569790241.db2.gz	FLCSWXISKYBUEA-YMYHBSLRSA-N	0	0	464.012	3.250	40	30		JGEBRN
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	ZINC000101300462	569790262	/nfs/dbraw/zinc/79/02/62/569790262.db2.gz	QICHERHCUBNCFO-XWGOGYMWSA-N	0	0	454.932	3.160	40	30		JGEBRN
CN(C)c1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101300042	569790269	/nfs/dbraw/zinc/79/02/69/569790269.db2.gz	CPOHNVIKXJRJGY-FZVFMAQTSA-N	0	0	464.012	3.250	40	30		JGEBRN
CCOc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101309052	569791147	/nfs/dbraw/zinc/79/11/47/569791147.db2.gz	MZOBUVUSWSXJJE-FZVFMAQTSA-N	0	0	480.995	3.419	40	30		JGEBRN
COc1cc(OC)c(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000101310068	569791341	/nfs/dbraw/zinc/79/13/41/569791341.db2.gz	HFIFIBHLVKRRLN-GREVDYEHSA-N	0	0	466.968	3.272	40	30		JGEBRN
COc1cc(OC)c(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000101310119	569791358	/nfs/dbraw/zinc/79/13/58/569791358.db2.gz	KRQMAIRLQUFXAB-JFHYSVCESA-N	0	0	496.994	3.038	40	30		JGEBRN
COc1cc(OC)c(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000101310168	569791392	/nfs/dbraw/zinc/79/13/92/569791392.db2.gz	FNUSHNOODBJJFY-FQCZDGKXSA-N	0	0	498.985	3.340	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2c(C)cccc2C)cc1OC	ZINC000101310025	569791407	/nfs/dbraw/zinc/79/14/07/569791407.db2.gz	QSXHGNNBOROAHA-CHCQKQNDSA-N	0	0	474.604	3.165	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000101316218	569792678	/nfs/dbraw/zinc/79/26/78/569792678.db2.gz	ZSHQJDXTVNHMSX-ZRFXMRQPSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)cc1OC	ZINC000101318275	569793150	/nfs/dbraw/zinc/79/31/50/569793150.db2.gz	SRWFGPAXUFNGDE-OWGFFVCZSA-N	0	0	474.604	3.165	40	30		JGEBRN
C/C(=N/NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000040161325	569822757	/nfs/dbraw/zinc/82/27/57/569822757.db2.gz	ILGLOSFHESAVBQ-QFEZKATASA-N	0	0	486.541	3.437	40	30		JGEBRN
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	ZINC000107638393	569856805	/nfs/dbraw/zinc/85/68/05/569856805.db2.gz	JEFDPMIJYCOZKE-CQSZACIVSA-N	0	0	472.596	3.459	40	30		JGEBRN
C=CCOc1ccc(Br)cc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O	ZINC000107771214	569857374	/nfs/dbraw/zinc/85/73/74/569857374.db2.gz	XDZIASQAKHDRKJ-GDNBJRDFSA-N	0	0	461.268	3.486	40	30		JGEBRN
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)c(C)c3)cc2)C1	ZINC000141130684	569867502	/nfs/dbraw/zinc/86/75/02/569867502.db2.gz	GZGKPPLAHWQKSP-MRXNPFEDSA-N	0	0	486.366	3.430	40	30		JGEBRN
C#CCOc1c(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(Br)cc1OC	ZINC000205854347	569874437	/nfs/dbraw/zinc/87/44/37/569874437.db2.gz	HHVISXBGUIMFSC-MHWRWJLKSA-N	0	0	479.352	3.128	40	30		JGEBRN
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOCc2ccccc2)S1(=O)=O	ZINC000224587147	569949635	/nfs/dbraw/zinc/94/96/35/569949635.db2.gz	UCLAOTXMRMGWHH-UHFFFAOYSA-N	0	0	472.563	3.104	40	30		JGEBRN
C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)s1	ZINC000225257254	569986403	/nfs/dbraw/zinc/98/64/03/569986403.db2.gz	JFSIQNVLIJGPFL-UHFFFAOYSA-N	0	0	456.590	3.136	40	30		JGEBRN
C=CCSc1nnc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)s1	ZINC000225277155	569987704	/nfs/dbraw/zinc/98/77/04/569987704.db2.gz	OIIXSKDBWGBDAE-ZDUSSCGKSA-N	0	0	460.990	3.025	40	30		JGEBRN
C=CCSc1nnc(NC(=O)[C@H](CC)N(c2ccc(OCC)cc2)S(C)(=O)=O)s1	ZINC000225625553	570010573	/nfs/dbraw/zinc/01/05/73/570010573.db2.gz	VYLMDEOHLJRRMR-HNNXBMFYSA-N	0	0	456.615	3.398	40	30		JGEBRN
C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)s1	ZINC000225797002	570022075	/nfs/dbraw/zinc/02/20/75/570022075.db2.gz	SEIMOHLEGLOIIW-UHFFFAOYSA-N	0	0	452.627	3.305	40	30		JGEBRN
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1	ZINC000408758064	570036088	/nfs/dbraw/zinc/03/60/88/570036088.db2.gz	GGQQJYRVDDCDQB-HZHRSRAPSA-N	0	0	474.560	3.392	40	30		JGEBRN
C=CCN1C(=O)/C(=C/c2cc(Br)c(O[C@@H](C)CC)c(OC)c2)C(=O)NC1=S	ZINC000408901270	570068604	/nfs/dbraw/zinc/06/86/04/570068604.db2.gz	CVUDTECHTNHYKN-ZWSXMNCCSA-N	0	0	453.358	3.448	40	30		JGEBRN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1ccc(C)cc1	ZINC000408834224	570053038	/nfs/dbraw/zinc/05/30/38/570053038.db2.gz	UBHMSFOMYOEUNU-RNHBDSLOSA-N	0	0	473.554	3.009	40	30		JGEBRN
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2	ZINC000408835233	570053085	/nfs/dbraw/zinc/05/30/85/570053085.db2.gz	YAIQOWZMWFLLPY-RNHBDSLOSA-N	0	0	492.984	3.464	40	30		JGEBRN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1ccccc1Cl	ZINC000408836630	570053154	/nfs/dbraw/zinc/05/31/54/570053154.db2.gz	TUMTTYVPUSZBBZ-PZHBDVNGSA-N	0	0	493.972	3.354	40	30		JGEBRN
NS(=O)(=O)c1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)o2)cc1	ZINC000408882710	570063437	/nfs/dbraw/zinc/06/34/37/570063437.db2.gz	NPSHVKXAYHQNHK-YSURURNPSA-N	0	0	495.344	3.239	40	30		JGEBRN
C=CCN1C(=O)/C(=C/c2cc(Br)c(OC(C)C)c(OCC)c2)C(=O)NC1=S	ZINC000408901431	570068716	/nfs/dbraw/zinc/06/87/16/570068716.db2.gz	FDXZUFKUPHTTJJ-MDWZMJQESA-N	0	0	453.358	3.448	40	30		JGEBRN
C=CCOc1c(I)cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc1OCC	ZINC000408902055	570069129	/nfs/dbraw/zinc/06/91/29/570069129.db2.gz	KCYQAZXLEZZOKD-UKTHLTGXSA-N	0	0	498.342	3.067	40	30		JGEBRN
C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OCC)c2)C(=O)NC1=S	ZINC000408902899	570069550	/nfs/dbraw/zinc/06/95/50/570069550.db2.gz	NFUOZSONPKZFQY-LDADJPATSA-N	0	0	467.503	3.385	40	30		JGEBRN
C=CCN1C(=O)/C(=C/c2cc(OCC)c(O)c(Br)c2Br)C(=O)NC1=S	ZINC000408903492	570069971	/nfs/dbraw/zinc/06/99/71/570069971.db2.gz	YOZVUAPOTVOWKP-RMKNXTFCSA-N	0	0	490.173	3.129	40	30		JGEBRN
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc(C(=O)OC)ccc3Cl)c2C)C(=O)NC1=S	ZINC000408903618	570070139	/nfs/dbraw/zinc/07/01/39/570070139.db2.gz	UPMOCSISLJSTHE-MHWRWJLKSA-N	0	0	457.939	3.347	40	30		JGEBRN
COc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc(Br)c1OCc1ccccc1C#N	ZINC000408915497	570075235	/nfs/dbraw/zinc/07/52/35/570075235.db2.gz	WJENACIAKLPQEM-VIZOYTHASA-N	0	0	486.347	3.165	40	30		JGEBRN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1	ZINC000408927823	570079060	/nfs/dbraw/zinc/07/90/60/570079060.db2.gz	RRXITMVJEQZVBV-PZHBDVNGSA-N	0	0	493.972	3.354	40	30		JGEBRN
COCCCN1C(=O)/C(=C/c2ccc(OCC(N)=O)c(OC)c2)S/C1=N\c1ccccc1	ZINC000408932036	570080366	/nfs/dbraw/zinc/08/03/66/570080366.db2.gz	AYAMVISCMRPGLC-WBUAKJRLSA-N	0	0	455.536	3.200	40	30		JGEBRN
CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	ZINC000252515349	570082863	/nfs/dbraw/zinc/08/28/63/570082863.db2.gz	IWFVQXWWBOOCAM-NNMXDRDESA-N	0	0	479.938	3.471	40	30		JGEBRN
Cc1cc(I)cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1O	ZINC000408976709	570090034	/nfs/dbraw/zinc/09/00/34/570090034.db2.gz	SKVOZNJPGFPBKI-CIAFOILYSA-N	0	0	493.353	3.137	40	30		JGEBRN
CN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)SC1=Nc1ccc(N2CCOCC2)cc1	ZINC000254414988	570105650	/nfs/dbraw/zinc/10/56/50/570105650.db2.gz	KRGQDLIGDQISKX-SXBLMXAXSA-N	0	0	454.552	3.187	40	30		JGEBRN
CCOC(=O)COc1ccc(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)cc1	ZINC000409055155	570111386	/nfs/dbraw/zinc/11/13/86/570111386.db2.gz	WPSAKQJNAZCWCQ-RGEXLXHISA-N	0	0	481.526	3.490	40	30		JGEBRN
C#CCOc1c(Br)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OC	ZINC000409071652	570118490	/nfs/dbraw/zinc/11/84/90/570118490.db2.gz	KUQCVWXYSVYSEG-GMROUXNLSA-N	0	0	454.298	3.068	40	30		JGEBRN
C#CCOc1c(I)cc(CN=Nc2ncccc2[N+](=O)[O-])cc1OC	ZINC000409072280	570118812	/nfs/dbraw/zinc/11/88/12/570118812.db2.gz	RKAWIEVDYQJBHH-VXLYETTFSA-N	0	0	452.208	3.061	40	30		JGEBRN
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000409083206	570122179	/nfs/dbraw/zinc/12/21/79/570122179.db2.gz	UUSANHYQJRNHDE-UHFFFAOYSA-N	0	0	498.473	3.337	40	30		JGEBRN
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)c(OC)c(OC)c2)C1=O	ZINC000409089600	570124281	/nfs/dbraw/zinc/12/42/81/570124281.db2.gz	JEEYNBCMPPVKOI-LCYFTJDESA-N	0	0	470.341	3.424	40	30		JGEBRN
CCOc1c(I)cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	ZINC000409125384	570137633	/nfs/dbraw/zinc/13/76/33/570137633.db2.gz	ABTIWFCRLXYXAI-OAHLLOKOSA-N	0	0	499.301	3.163	40	30		JGEBRN
C=CCOc1c(I)cc(/C=C2/NC(=O)N(CC=C)C2=O)cc1OCC	ZINC000409133322	570141088	/nfs/dbraw/zinc/14/10/88/570141088.db2.gz	SEEAOGHTQGKYLS-GXDHUFHOSA-N	0	0	454.264	3.333	40	30		JGEBRN
C=CCOc1c(Br)cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	ZINC000409133542	570141223	/nfs/dbraw/zinc/14/12/23/570141223.db2.gz	LIGRTUKRWWZDDG-MRXNPFEDSA-N	0	0	464.312	3.487	40	30		JGEBRN
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3C)cc2)C1	ZINC000409141323	570144744	/nfs/dbraw/zinc/14/47/44/570144744.db2.gz	HPJYRFCGCOUQOY-MRXNPFEDSA-N	0	0	486.366	3.430	40	30		JGEBRN
COc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCC(=O)N1CCOCC1	ZINC000409214658	570171809	/nfs/dbraw/zinc/17/18/09/570171809.db2.gz	ZGPWJLMBPOWSPP-XKZIYDEJSA-N	0	0	493.541	3.041	40	30		JGEBRN
O=C(COc1ccc(/C=N\c2cccc(I)c2)cc1)N1CCOCC1	ZINC000409221488	570174576	/nfs/dbraw/zinc/17/45/76/570174576.db2.gz	QZHDBYJLOWKOSX-BKUYFWCQSA-N	0	0	450.276	3.279	40	30		JGEBRN
CN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2OCC(N)=O)C2=C1CCCC2=O	ZINC000409222726	570174958	/nfs/dbraw/zinc/17/49/58/570174958.db2.gz	DTHHIFXFEJBFNM-UHFFFAOYSA-N	0	0	459.340	3.356	40	30		JGEBRN
CN(C(=O)CON=C(c1ccccc1)c1ccc2c(c1)CN1CC(=O)NC1=N2)C1CCCCC1	ZINC000299888725	570177813	/nfs/dbraw/zinc/17/78/13/570177813.db2.gz	VHDUUXNHZLBGHQ-UHFFFAOYSA-N	0	0	459.550	3.180	40	30		JGEBRN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC#N	ZINC000409278194	570190291	/nfs/dbraw/zinc/19/02/91/570190291.db2.gz	DBMDFQHFWBVZHN-UHFFFAOYSA-N	0	0	456.256	3.414	40	30		JGEBRN
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(N)=O)ccc2ccccc21	ZINC000409290046	570193666	/nfs/dbraw/zinc/19/36/66/570193666.db2.gz	QPYHNDIQVBJCAK-UHFFFAOYSA-N	0	0	465.307	3.367	40	30		JGEBRN
COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)ccc1OCC(N)=O	ZINC000409292077	570194229	/nfs/dbraw/zinc/19/42/29/570194229.db2.gz	RWASXJKFPQJBHW-UHFFFAOYSA-N	0	0	473.327	3.037	40	30		JGEBRN
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OC)c1OCc1ccc(C)cc1	ZINC000408548877	570194344	/nfs/dbraw/zinc/19/43/44/570194344.db2.gz	MPWYOBFHZKUXEJ-UDWIEESQSA-N	0	0	450.491	3.377	40	30		JGEBRN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)OC	ZINC000409302687	570197139	/nfs/dbraw/zinc/19/71/39/570197139.db2.gz	DWUYYNLFRWVEPS-UHFFFAOYSA-N	0	0	487.354	3.221	40	30		JGEBRN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)OC	ZINC000409308096	570198557	/nfs/dbraw/zinc/19/85/57/570198557.db2.gz	XFDSWQXTVJHKEI-UHFFFAOYSA-N	0	0	474.311	3.164	40	30		JGEBRN
C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(OCC)cc2)cc2cc(Br)ccc21	ZINC000408578096	570206222	/nfs/dbraw/zinc/20/62/22/570206222.db2.gz	SYCSLCNWLOQLCO-UHFFFAOYSA-N	0	0	485.338	3.427	40	30		JGEBRN
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC(C)(C)C)c1cccc(OC)c1OC	ZINC000004411251	194389607	/nfs/dbraw/zinc/38/96/07/194389607.db2.gz	YFGHTZHHTZVJHX-JOCHJYFZSA-N	0	0	486.569	3.390	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccccc1F	ZINC000004767205	194397791	/nfs/dbraw/zinc/39/77/91/194397791.db2.gz	SLGPQTUFHNJITN-YFZFPPMRSA-N	0	0	459.514	3.407	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)c(OC)c1OC	ZINC000004787406	194398970	/nfs/dbraw/zinc/39/89/70/194398970.db2.gz	UPFNEZNYTXQDJX-VIZZQPHQSA-N	0	0	487.549	3.277	40	30		JGEBRN
Cc1ccc(C)c(Nc2nc(=NN=Cc3cc4c(cc3[N+](=O)[O-])OCO4)nc(N3CCOCC3)[nH]2)c1	ZINC000008427605	194444626	/nfs/dbraw/zinc/44/46/26/194444626.db2.gz	GZIDZRDFMMEOSL-WYMPLXKRSA-N	0	0	492.496	3.152	40	30		JGEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@]12c1ccccc1N(CC)C2=O	ZINC000009926779	195024755	/nfs/dbraw/zinc/02/47/55/195024755.db2.gz	TXIFPNXSCNIPEV-HPGBDJQBSA-N	0	0	488.540	3.464	40	30		JGEBRN
Cn1c2nc(N=NCc3ccc(Cl)cc3)n(CCCc3ccccc3)c2c(=O)n(C)c1=O	ZINC000096306609	130057280	/nfs/dbraw/zinc/05/72/80/130057280.db2.gz	RRLMXVRZNQAEPH-MFKUBSTISA-N	0	0	450.930	3.166	40	30		JGEBRN
COC(=O)c1ccc(/C=c2/s/c(=C(\C#N)C(=O)c3ccccc3)n(-c3ccccc3)c2=O)cc1	ZINC000096400380	130077579	/nfs/dbraw/zinc/07/75/79/130077579.db2.gz	GXIGGEMOHOIYQL-PXCYAORCSA-N	0	0	466.518	3.072	40	30		JGEBRN
COc1cc(OC)cc(C(=O)N2C[C@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)c1	ZINC000102338649	130121403	/nfs/dbraw/zinc/12/14/03/130121403.db2.gz	OFUFARIMBPGZIO-MOHKDSSBSA-N	0	0	463.581	3.219	40	30		JGEBRN
Cc1cccc(C(=O)/N=c2\c(C#N)cc3c(nc4c(C)cccn4c3=O)n2C[C@H]2CCCO2)c1	ZINC000102918812	130388948	/nfs/dbraw/zinc/38/89/48/130388948.db2.gz	PAVDVOYWSGCNLP-UJZDEDLLSA-N	0	0	453.502	3.058	40	30		JGEBRN
C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NCCc1ccccc1)c1cccc(OC)c1OC	ZINC000012874154	518740386	/nfs/dbraw/zinc/74/03/86/518740386.db2.gz	AZVIXIDFMYOQDD-OAQYLSRUSA-N	0	0	466.563	3.284	40	30		JGEBRN
C=CCc1cc(/C=C2/C(=N)N3N=CSC3=NC2=O)cc(OC)c1OS(=O)(=O)c1ccccc1	ZINC000033457469	519124987	/nfs/dbraw/zinc/12/49/87/519124987.db2.gz	XZJWVJVMVKFWNO-BPHBXOPHSA-N	0	0	482.543	3.440	40	30		JGEBRN
CC(=O)C1=C(O)C(=O)N(CCCN2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccccc2)[C@@H]1c1ccccc1	ZINC000036618043	519367777	/nfs/dbraw/zinc/36/77/77/519367777.db2.gz	QMUKZQZCNYWQAX-ZRZAMGCNSA-N	0	0	474.513	3.346	40	30		JGEBRN
CC(C)=C1SC(=O)N=C1N=NC1NC(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S1	ZINC000016779024	519393791	/nfs/dbraw/zinc/39/37/91/519393791.db2.gz	IRMUJGQYEKWFAF-NSHDSACASA-N	0	0	482.385	3.429	40	30		JGEBRN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1	ZINC000020561395	520252781	/nfs/dbraw/zinc/25/27/81/520252781.db2.gz	CKSSBJZTFUVEOX-GJULWVSJSA-N	0	0	471.550	3.278	40	30		JGEBRN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC	ZINC000035898292	520254241	/nfs/dbraw/zinc/25/42/41/520254241.db2.gz	WODLHXOBZNBHGL-PDXHDDNESA-N	0	0	471.550	3.278	40	30		JGEBRN
COC(=O)c1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccccc3C)n(-c3ccccc3)c2=O)cc1	ZINC000016779050	521939378	/nfs/dbraw/zinc/93/93/78/521939378.db2.gz	RKTDMLUDZKYJRI-ILMMHNRGSA-N	0	0	495.560	3.136	40	30		JGEBRN
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	ZINC000035898307	522239150	/nfs/dbraw/zinc/23/91/50/522239150.db2.gz	NIKGDTUCQBHUSZ-RQPRICHHSA-N	0	0	457.523	3.356	40	30		JGEBRN
COc1cc(OC)c([C@@H]2c3c(=O)[nH]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1OC	ZINC000022607079	522832865	/nfs/dbraw/zinc/83/28/65/522832865.db2.gz	VSNMXURBWNSMDK-FQEVSTJZSA-N	0	0	466.538	3.351	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)cc1OC	ZINC000032508119	523886826	/nfs/dbraw/zinc/88/68/26/523886826.db2.gz	FSKITYOXUMFIKM-JITNXMJGSA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)cc1	ZINC000032508096	523887137	/nfs/dbraw/zinc/88/71/37/523887137.db2.gz	BFVFOJWQPXCROU-SCQYRGFBSA-N	0	0	450.969	3.193	40	30		JGEBRN
COC(=O)[C@H]1[C@H]2C[C@H]3[C@@]4(C)CCC[C@@](C)(C(=O)OC)[C@H]4CC[C@@]3(C=C2C(C)=O)[C@H]1C(=O)OC	ZINC000004974672	523999273	/nfs/dbraw/zinc/99/92/73/523999273.db2.gz	MKWCGNQXTDICNG-WDOJLOSGSA-N	0	0	460.567	3.496	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	ZINC000032506786	524377378	/nfs/dbraw/zinc/37/73/78/524377378.db2.gz	SCIVFVAONKORJF-OAVRJRIGSA-N	0	0	495.420	3.302	40	30		JGEBRN
COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccc(C#N)c5)n4)CO[C@H]23)cc1	ZINC000005434068	524581123	/nfs/dbraw/zinc/58/11/23/524581123.db2.gz	RYYMGSHRSSCQMT-WBADGQHESA-N	0	0	473.489	3.219	40	30	biogenic,in-vitro	JGEBRN
N#CC(=NNc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1nc2ccccc2s1	ZINC000015906550	526427942	/nfs/dbraw/zinc/42/79/42/526427942.db2.gz	YEWKVROAAFSRBT-JJIBRWJFSA-N	0	0	461.956	3.310	40	30		JGEBRN
N/N=C(/C(=O)Nc1cccc(Cl)c1)[C@H](C(=O)c1ccc(O)cc1O)[C@@H]1OC(=O)c2ccccc21	ZINC000008653543	526816583	/nfs/dbraw/zinc/81/65/83/526816583.db2.gz	KMBSUMWQGOTQHW-ALVMDKOJSA-N	0	0	479.876	3.415	40	30		JGEBRN
NC(=O)CC1S/C(=N\c2cccc(C(F)(F)F)c2)N(Cc2ccc3c(c2)OCO3)C1=O	ZINC000020436729	526910222	/nfs/dbraw/zinc/91/02/22/526910222.db2.gz	YIHARQSYRKCKJA-PHFYZZCHSA-N	0	0	451.426	3.441	40	30		JGEBRN
O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	ZINC000032507317	527221101	/nfs/dbraw/zinc/22/11/01/527221101.db2.gz	IPIUDVIACXYFLR-OLRZEJHZSA-N	0	0	452.960	3.319	40	30		JGEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	ZINC000032507284	527228972	/nfs/dbraw/zinc/22/89/72/527228972.db2.gz	MMIRCLGYRSOJOO-JLBSRVSVSA-N	0	0	456.923	3.462	40	30		JGEBRN
CCCCn1c(N=NCc2ccc(OCc3ccccc3)cc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000096306590	535138940	/nfs/dbraw/zinc/13/89/40/535138940.db2.gz	YLNQOKHAMDGOPD-WGOQTCKBSA-N	0	0	460.538	3.259	40	30		JGEBRN
COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)c4ccccc4C3(C=O)c3ccccc32)cc1	ZINC000001090049	553906265	/nfs/dbraw/zinc/90/62/65/553906265.db2.gz	LODYUXWNAKWGAV-VIOUFKKBSA-N	0	0	451.478	3.397	40	30		JGEBRN
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000001461121	553975323	/nfs/dbraw/zinc/97/53/23/553975323.db2.gz	WFYVXASYNUSJTP-YMPJLZLPSA-N	0	0	457.523	3.356	40	30		JGEBRN
CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	ZINC000008926741	554824044	/nfs/dbraw/zinc/82/40/44/554824044.db2.gz	SJTIBOLTNSBJCY-DEOSSOPVSA-N	0	0	480.561	3.400	40	30		JGEBRN
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)NC)CC(=O)N2Cc2ccc(OC)cc2)cc1	ZINC000013424338	555398515	/nfs/dbraw/zinc/39/85/15/555398515.db2.gz	RLPAJCFGKGZOMZ-APPAOHSRSA-N	0	0	455.536	3.140	40	30		JGEBRN
CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	ZINC000019972638	555574365	/nfs/dbraw/zinc/57/43/65/555574365.db2.gz	SJTIBOLTNSBJCY-XMMPIXPASA-N	0	0	480.561	3.400	40	30		JGEBRN
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2)cc1	ZINC000010339267	555693527	/nfs/dbraw/zinc/69/35/27/555693527.db2.gz	OYIGQENACMOOBV-JOCHJYFZSA-N	0	0	458.514	3.229	40	30		JGEBRN
CC=CC=CC(=O)C1C(=O)[C@@]2(C)[C@H]3C(C(=O)C=CC=CC)C(=O)[C@@]4(C)[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O	ZINC000014294932	555793717	/nfs/dbraw/zinc/79/37/17/555793717.db2.gz	VATYWOIGKMMCMM-OXGNLDDNSA-N	0	0	496.556	3.254	40	30	in-vitro	JGEBRN
N#Cc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(Cc3ccco3)CC2)cc1	ZINC000022931196	555984195	/nfs/dbraw/zinc/98/41/95/555984195.db2.gz	NADVWIPZDGDTQM-DEOSSOPVSA-N	0	0	457.513	3.232	40	30		JGEBRN
CCOC(=O)C(=NNc1ccc(Cl)cc1)C(=O)c1nn2c(nc(=O)c3ccccc32)s1	ZINC000012560458	556052314	/nfs/dbraw/zinc/05/23/14/556052314.db2.gz	OBSZEPCVOAAJMT-IWIPYMOSSA-N	0	0	455.883	3.172	40	30		JGEBRN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(F)cc1	ZINC000016754649	556157798	/nfs/dbraw/zinc/15/77/98/556157798.db2.gz	RSDUCKGOOMZKNX-JQBIEYAESA-N	0	0	461.540	3.338	40	30		JGEBRN
COc1cccc(N2/C(=N/C(=O)c3ccc(Br)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000013041531	556246804	/nfs/dbraw/zinc/24/68/04/556246804.db2.gz	IGYDGGFRFQEQOF-OVGZCAFISA-N	0	0	481.393	3.373	40	30		JGEBRN
CC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@]2(C)O[C@]3(COC(=O)C3)CC[C@]2(C)[C@H]2CCC[C@]3(CO3)[C@]12C	ZINC000031167749	556393785	/nfs/dbraw/zinc/39/37/85/556393785.db2.gz	NLLJGJGLOHFJMI-IZRNKJQCSA-N	0	0	478.582	3.336	40	30	biogenic,in-vitro	JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2Cl)cc1OC	ZINC000032502616	556437326	/nfs/dbraw/zinc/43/73/26/556437326.db2.gz	HHQBVOMVICYGMJ-JITNXMJGSA-N	0	0	480.995	3.201	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	ZINC000032503688	556438008	/nfs/dbraw/zinc/43/80/08/556438008.db2.gz	RCYBXFOLLULJNG-UGJKGHESSA-N	0	0	450.969	3.016	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	ZINC000032503963	556438287	/nfs/dbraw/zinc/43/82/87/556438287.db2.gz	GQMYEGJWDDDTMU-SCQYRGFBSA-N	0	0	450.969	3.016	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	ZINC000032504056	556438339	/nfs/dbraw/zinc/43/83/39/556438339.db2.gz	WYVSPVJANSXTQW-PPFPCCQSSA-N	0	0	464.996	3.188	40	30		JGEBRN
COc1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	ZINC000032506963	556440564	/nfs/dbraw/zinc/44/05/64/556440564.db2.gz	SRGRMKZHXPVUKU-WLSHBCHJSA-N	0	0	452.598	3.276	40	30		JGEBRN
O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	ZINC000032507320	556440927	/nfs/dbraw/zinc/44/09/27/556440927.db2.gz	IPIUDVIACXYFLR-QVYPKILJSA-N	0	0	452.960	3.319	40	30		JGEBRN
O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000032507537	556441527	/nfs/dbraw/zinc/44/15/27/556441527.db2.gz	TWBGUYOKHVYKET-MRFKTNQMSA-N	0	0	470.494	3.429	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	ZINC000032634638	556455909	/nfs/dbraw/zinc/45/59/09/556455909.db2.gz	WFPVJNDJARIEFR-MAVJWVOHSA-N	0	0	470.494	3.386	40	30		JGEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	ZINC000032634729	556455926	/nfs/dbraw/zinc/45/59/26/556455926.db2.gz	CLIMUEXSSAMONL-QDVZPWOHSA-N	0	0	494.422	3.120	40	30		JGEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	ZINC000032634728	556455945	/nfs/dbraw/zinc/45/59/45/556455945.db2.gz	CLIMUEXSSAMONL-OBVRQNTFSA-N	0	0	494.422	3.120	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	ZINC000032634985	556456243	/nfs/dbraw/zinc/45/62/43/556456243.db2.gz	YRHIUZGYTNKGEN-XWGOGYMWSA-N	0	0	499.383	3.269	40	30		JGEBRN
CC(=O)OC[C@@]1(C(N)=O)O[C@]12CC[C@@H]1[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C	ZINC000253504702	560037708	/nfs/dbraw/zinc/03/77/08/560037708.db2.gz	KQHBGQOKEXDCGL-ARCNTELCSA-N	0	0	459.583	3.437	40	30	biogenic,in-vitro	JGEBRN
CC(=O)OC[C@]1(C(N)=O)O[C@]12CC[C@@H]1[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C	ZINC000253504714	560037729	/nfs/dbraw/zinc/03/77/29/560037729.db2.gz	KQHBGQOKEXDCGL-YCYWEBNXSA-N	0	0	459.583	3.437	40	30	biogenic,in-vitro	JGEBRN
N#Cc1cccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4ccc(F)cc4)[C@@H]3CO)cc2)c1	ZINC000072321430	560076542	/nfs/dbraw/zinc/07/65/42/560076542.db2.gz	AHVYOHZOMOSLFV-ILBGXUMGSA-N	0	0	459.477	3.411	40	30	biogenic,in-vitro	JGEBRN
N#Cc1ccc(CN2CCC[C@H]2c2nc(-c3ccc(N4CCC(C(N)=O)CC4)nc3)no2)cc1	ZINC000035425337	560080315	/nfs/dbraw/zinc/08/03/15/560080315.db2.gz	PJNPMPNSAYRJIO-NRFANRHFSA-N	0	0	457.538	3.042	40	30	biogenic,in-vitro	JGEBRN
Fc1ccc(COc2ccc(CN=Nc3nc(N4CCCC4)nc(N4CCOCC4)n3)cc2)cc1	ZINC000059418324	569603212	/nfs/dbraw/zinc/60/32/12/569603212.db2.gz	SIAGTUALNFYTAI-WPWMEQJKSA-N	0	0	477.544	3.473	40	30		JGEBRN
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OCC)=C(C)N=2	ZINC000059418562	569603410	/nfs/dbraw/zinc/60/34/10/569603410.db2.gz	VCPFCEPSELOZCX-LHBRDVBXSA-N	0	0	460.555	3.363	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(F)cc1	ZINC000033367195	569625108	/nfs/dbraw/zinc/62/51/08/569625108.db2.gz	WKKRNRBNEJUIBJ-UHFFFAOYSA-N	0	0	455.515	3.273	40	30		JGEBRN
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(F)cc1	ZINC000033367491	569625120	/nfs/dbraw/zinc/62/51/20/569625120.db2.gz	KNCQOJJXUGRPQX-UHFFFAOYSA-N	0	0	457.506	3.446	40	30		JGEBRN
C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	ZINC000033369947	569625154	/nfs/dbraw/zinc/62/51/54/569625154.db2.gz	QJKLUUXZKDPRHN-OAQYLSRUSA-N	0	0	495.605	3.229	40	30		JGEBRN
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(OC)c1	ZINC000033599249	569628517	/nfs/dbraw/zinc/62/85/17/569628517.db2.gz	AZGXYKURVMOMSD-UHFFFAOYSA-N	0	0	481.578	3.185	40	30		JGEBRN
C=CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1\C(C)=NN(C2CCCCC2)C1=O	ZINC000033908604	569637374	/nfs/dbraw/zinc/63/73/74/569637374.db2.gz	ICCVOWWVCUWLPL-AIMKKSDKSA-N	0	0	496.658	3.114	40	30		JGEBRN
C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	ZINC000035086924	569674576	/nfs/dbraw/zinc/67/45/76/569674576.db2.gz	ICNXWNIGUKGIMG-OAQYLSRUSA-N	0	0	495.605	3.229	40	30		JGEBRN
C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	ZINC000035086926	569674638	/nfs/dbraw/zinc/67/46/38/569674638.db2.gz	ICNXWNIGUKGIMG-NRFANRHFSA-N	0	0	495.605	3.229	40	30		JGEBRN
COc1cc(/C=N\NC(=S)NC[C@H]2CCCO2)ccc1OS(=O)(=O)c1cc(C)ccc1C	ZINC000035302467	569679855	/nfs/dbraw/zinc/67/98/55/569679855.db2.gz	XIXZFBOPPSXMMD-WTZXFZKGSA-N	0	0	477.608	3.057	40	30		JGEBRN
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@@H](O)CC(=O)ON)[C@@H]21	ZINC000067665377	569688928	/nfs/dbraw/zinc/68/89/28/569688928.db2.gz	VNPDMGILLUFNDT-GCXAQBSCSA-N	0	0	451.604	3.438	40	30	in-vitro	JGEBRN
COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(CCCN3CCOCC3)C4)C2=O)cc1	ZINC000094156259	569721258	/nfs/dbraw/zinc/72/12/58/569721258.db2.gz	DZKJXFBEADFEDH-UCQKPKSFSA-N	0	0	450.535	3.494	40	30		JGEBRN
C=C1CO[C@@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N2[C@@H]1C(=O)OC(c1ccccc1)c1ccccc1	ZINC000098088072	569750757	/nfs/dbraw/zinc/75/07/57/569750757.db2.gz	BLYNQWCAFUPIDB-VMODYCNZSA-N	0	0	468.509	3.241	40	30		JGEBRN
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	ZINC000100972665	569778160	/nfs/dbraw/zinc/77/81/60/569778160.db2.gz	FNNZKYBAQZSQLQ-IHIJCHFRSA-N	0	0	453.492	3.002	40	30		JGEBRN
C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCCn4ccnc4)o3)cc2)C1	ZINC000036627907	569778876	/nfs/dbraw/zinc/77/88/76/569778876.db2.gz	XVKGJERQWUCXAU-KRWDZBQOSA-N	0	0	454.556	3.333	40	30		JGEBRN
N#Cc1nc(/C=C/c2cccc([N+](=O)[O-])c2)oc1N1CCN(C(=O)COc2ccccc2F)CC1	ZINC000036629121	569779282	/nfs/dbraw/zinc/77/92/82/569779282.db2.gz	LAOGZLZEBLCKOS-CMDGGOBGSA-N	0	0	477.452	3.492	40	30		JGEBRN
COc1ccc(OCC(=O)N2CCN(c3oc(/C=C/c4cccc(OC)c4)nc3C#N)CC2)cc1	ZINC000036629304	569779378	/nfs/dbraw/zinc/77/93/78/569779378.db2.gz	CKJHWXOJSKZDMV-IZZDOVSWSA-N	0	0	474.517	3.461	40	30		JGEBRN
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	ZINC000101300469	569790193	/nfs/dbraw/zinc/79/01/93/569790193.db2.gz	QICHERHCUBNCFO-JFOZHCFESA-N	0	0	454.932	3.160	40	30		JGEBRN
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	ZINC000101300467	569790232	/nfs/dbraw/zinc/79/02/32/569790232.db2.gz	QICHERHCUBNCFO-ZWTLYLSISA-N	0	0	454.932	3.160	40	30		JGEBRN
CN(C)c1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101300054	569790275	/nfs/dbraw/zinc/79/02/75/569790275.db2.gz	CPOHNVIKXJRJGY-YMYHBSLRSA-N	0	0	464.012	3.250	40	30		JGEBRN
CCN(CC)c1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301532	569790412	/nfs/dbraw/zinc/79/04/12/569790412.db2.gz	BUFPGMWDIAWMST-PBZJMDLASA-N	0	0	487.647	3.386	40	30		JGEBRN
COc1ccc(OC)c(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101304449	569790844	/nfs/dbraw/zinc/79/08/44/569790844.db2.gz	JIUULZIBAVHJCV-DGJSXLQFSA-N	0	0	496.994	3.038	40	30		JGEBRN
COc1ccc(OC)c(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101304464	569790852	/nfs/dbraw/zinc/79/08/52/569790852.db2.gz	CTRGCIUCGGEQNN-VAIHUBBGSA-N	0	0	452.598	3.276	40	30		JGEBRN
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	ZINC000101306517	569790922	/nfs/dbraw/zinc/79/09/22/569790922.db2.gz	QICPODUSQYLBAX-LNQCCUSDSA-N	0	0	450.969	3.016	40	30		JGEBRN
COc1ccccc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101306923	569790924	/nfs/dbraw/zinc/79/09/24/569790924.db2.gz	HKMJVNMWUMEKCI-RQIDFLJBSA-N	0	0	466.968	3.029	40	30		JGEBRN
CCOc1cc(Br)c(N2/C(=N\C(=O)CC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC	ZINC000101311289	569791607	/nfs/dbraw/zinc/79/16/07/569791607.db2.gz	CQEPHVYUIWDDNW-XUAZZVRSSA-N	0	0	491.429	3.258	40	30		JGEBRN
Cc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101312401	569791743	/nfs/dbraw/zinc/79/17/43/569791743.db2.gz	ZTLQHPKOPDAJSI-SCQYRGFBSA-N	0	0	450.969	3.329	40	30		JGEBRN
Cc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101312404	569791808	/nfs/dbraw/zinc/79/18/08/569791808.db2.gz	ZTLQHPKOPDAJSI-LNQCCUSDSA-N	0	0	450.969	3.329	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)ccc2C)cc1OC	ZINC000101313062	569791893	/nfs/dbraw/zinc/79/18/93/569791893.db2.gz	CHWHMZTXVISXSY-CVGGIDTCSA-N	0	0	474.604	3.165	40	30		JGEBRN
COc1cccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101313471	569792198	/nfs/dbraw/zinc/79/21/98/569792198.db2.gz	MPZZBTVBDVENAD-SCQYRGFBSA-N	0	0	450.969	3.193	40	30		JGEBRN
CC(C)c1ccccc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101316756	569792787	/nfs/dbraw/zinc/79/27/87/569792787.db2.gz	FTLOMEIOLVLOSI-TWAXNNGESA-N	0	0	481.640	3.326	40	30		JGEBRN
NC(=S)N/N=C1/C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C(=O)[C@H]1c1nc2ccccc2s1	ZINC000102938029	569829504	/nfs/dbraw/zinc/82/95/04/569829504.db2.gz	MIHIQMDEYPMKMM-NYATXJBFSA-N	0	0	492.369	3.018	40	30		JGEBRN
C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC	ZINC000106765628	569855714	/nfs/dbraw/zinc/85/57/14/569855714.db2.gz	ROCZVADCKOENDT-WJDWOHSUSA-N	0	0	479.352	3.128	40	30		JGEBRN
C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OCC	ZINC000107541348	569856534	/nfs/dbraw/zinc/85/65/34/569856534.db2.gz	NCXDKAOHOWRFAI-SFQUDFHCSA-N	0	0	466.943	3.199	40	30		JGEBRN
C=CCN1C(=O)/C(=C\c2cn(Cc3cccc(C(=O)OC)c3)c3ccccc23)C(=O)NC1=S	ZINC000108281975	569859412	/nfs/dbraw/zinc/85/94/12/569859412.db2.gz	RSAYUDBRQILKBD-MOSHPQCFSA-N	0	0	459.527	3.289	40	30		JGEBRN
CC1=C[C@H]2[C@@H]3C[C@H](C)[C@@]4(OCO[C@]45COCO5)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CC(C=O)=C(O)C=C12	ZINC000118913843	569862922	/nfs/dbraw/zinc/86/29/22/569862922.db2.gz	WKLPTHVGGWUGJV-DAUITUNCSA-N	0	0	458.551	3.397	40	30		JGEBRN
CCOC(=O)[C@@]1(C(N)=O)O[C@@]12CC[C@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	ZINC000118918460	569863386	/nfs/dbraw/zinc/86/33/86/569863386.db2.gz	QJQTUBVOEIHWIT-CQASVOJLSA-N	0	0	459.583	3.437	40	30		JGEBRN
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)s1	ZINC000223358725	569908561	/nfs/dbraw/zinc/90/85/61/569908561.db2.gz	BOQSSQHVTPOGGC-SNVBAGLBSA-N	0	0	463.006	3.271	40	30		JGEBRN
C=CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)s1	ZINC000224689051	569953648	/nfs/dbraw/zinc/95/36/48/569953648.db2.gz	RIPNZZDAMVNYHW-QGZVFWFLSA-N	0	0	474.589	3.411	40	30		JGEBRN
C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2ccc(OCC)cc2)S(C)(=O)=O)s1	ZINC000225625527	570010507	/nfs/dbraw/zinc/01/05/07/570010507.db2.gz	VYLMDEOHLJRRMR-OAHLLOKOSA-N	0	0	456.615	3.398	40	30		JGEBRN
Cc1ccc(NN=c2[nH]c3nonc3nc2NN=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1	ZINC000408720771	570026550	/nfs/dbraw/zinc/02/65/50/570026550.db2.gz	CXVVPURQSHKMJT-FMCGGJTJSA-N	0	0	471.437	3.218	40	30		JGEBRN
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(I)c1OC	ZINC000408761375	570036953	/nfs/dbraw/zinc/03/69/53/570036953.db2.gz	JAWILMLZGAXVRO-YBFXNURJSA-N	0	0	474.320	3.319	40	30		JGEBRN
C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1cccs1)C(C(=O)OCC)=C(C)N=2	ZINC000408774969	570039901	/nfs/dbraw/zinc/03/99/01/570039901.db2.gz	DVUSOFWQMGGOMQ-CKNGIZQFSA-N	0	0	466.584	3.425	40	30		JGEBRN
NS(=O)(=O)c1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3cc(Cl)cc(Cl)c3)o2)cc1	ZINC000408783597	570042389	/nfs/dbraw/zinc/04/23/89/570042389.db2.gz	NIVUSVYARYCQPA-YSURURNPSA-N	0	0	495.344	3.239	40	30		JGEBRN
C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)c1	ZINC000408835610	570053041	/nfs/dbraw/zinc/05/30/41/570053041.db2.gz	ONEIJUXPEOOQCE-FVIVVMBBSA-N	0	0	472.566	3.119	40	30		JGEBRN
C=CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC	ZINC000408844734	570054352	/nfs/dbraw/zinc/05/43/52/570054352.db2.gz	WCPMKBBMOQERIW-CIAFOILYSA-N	0	0	485.356	3.352	40	30		JGEBRN
O=S(=O)(N/N=C\c1cc(Br)c(N2CCOCC2)o1)c1ccc2ccccc2c1	ZINC000408847392	570054849	/nfs/dbraw/zinc/05/48/49/570054849.db2.gz	UTUJIMSUVPQAAR-BKUYFWCQSA-N	0	0	464.341	3.344	40	30		JGEBRN
COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1OS(=O)(=O)c1ccc(C)cc1	ZINC000408891089	570065771	/nfs/dbraw/zinc/06/57/71/570065771.db2.gz	LHOUUBFGSKDNNC-PXLXIMEGSA-N	0	0	460.533	3.084	40	30		JGEBRN
CN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C(=O)NC1=S	ZINC000408910115	570072165	/nfs/dbraw/zinc/07/21/65/570072165.db2.gz	JEWDIVBQCHCPNU-CXUHLZMHSA-N	0	0	456.321	3.156	40	30		JGEBRN
C=CCc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1	ZINC000408911822	570073161	/nfs/dbraw/zinc/07/31/61/570073161.db2.gz	DOWJBZABDCZLOJ-WOJGMQOQSA-N	0	0	467.503	3.167	40	30		JGEBRN
COc1cc(/C=N/NC(N)=S)cc(I)c1OCc1ccccc1C	ZINC000408922642	570077656	/nfs/dbraw/zinc/07/76/56/570077656.db2.gz	FQRYPSMTDGJVCD-AWQFTUOYSA-N	0	0	455.321	3.354	40	30		JGEBRN
COc1cc(/C=N/N2C(=O)CN(C(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	ZINC000408973772	570089261	/nfs/dbraw/zinc/08/92/61/570089261.db2.gz	BPFRQXHXJVTEGO-IZEYGWMZSA-N	0	0	487.553	3.324	40	30		JGEBRN
Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)S2)c(C)c1	ZINC000409010423	570099348	/nfs/dbraw/zinc/09/93/48/570099348.db2.gz	KKTGHBABTQMJBO-KGENOOAVSA-N	0	0	451.548	3.433	40	30		JGEBRN
CCOP(=O)(OCC)OC(=O)C(=NOC(C)(C)C(=O)OC(C)(C)C)c1csc(N)n1	ZINC000255994030	570106622	/nfs/dbraw/zinc/10/66/22/570106622.db2.gz	PEBPIOCFTYBZMA-UHFFFAOYSA-N	0	0	465.465	3.291	40	30		JGEBRN
COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(OCC#N)c(OC)c1	ZINC000409051763	570110085	/nfs/dbraw/zinc/11/00/85/570110085.db2.gz	BQOPRSXFEVECJF-BOPFTXTBSA-N	0	0	471.922	3.399	40	30		JGEBRN
CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC#N)c(OC)c3)N(CC(=O)OC)C2=S)cc1	ZINC000409059627	570113521	/nfs/dbraw/zinc/11/35/21/570113521.db2.gz	RFOVAEZONRATAA-UYRXBGFRSA-N	0	0	465.531	3.308	40	30		JGEBRN
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)ccc2OCC#N)C1=O	ZINC000409085816	570123178	/nfs/dbraw/zinc/12/31/78/570123178.db2.gz	ZSSFUNPEPRKWRR-UVTDQMKNSA-N	0	0	465.325	3.309	40	30		JGEBRN
C=CCNC(=O)CCc1c(C)nc2cc(C3CCN(C(=O)C4CCC(OC)CC4)CC3)nn2c1C	ZINC000257284808	570134082	/nfs/dbraw/zinc/13/40/82/570134082.db2.gz	PEKIUUFUWVWRDH-UHFFFAOYSA-N	0	0	481.641	3.492	40	30		JGEBRN
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1OCC	ZINC000409134603	570141632	/nfs/dbraw/zinc/14/16/32/570141632.db2.gz	SKRTYAHGAJRSAZ-RVDMUPIBSA-N	0	0	487.315	3.385	40	30		JGEBRN
N#Cc1ccc(Cn2cc(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)c3ccccc32)cc1	ZINC000409135032	570141955	/nfs/dbraw/zinc/14/19/55/570141955.db2.gz	PJIKPOKYWILBPS-QRVIBDJDSA-N	0	0	486.553	3.456	40	30		JGEBRN
CN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	ZINC000409151584	570149236	/nfs/dbraw/zinc/14/92/36/570149236.db2.gz	HVQDKVIXCJMQHQ-NMSSZPRHSA-N	0	0	452.492	3.301	40	30		JGEBRN
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OCC#N	ZINC000409161578	570152151	/nfs/dbraw/zinc/15/21/51/570152151.db2.gz	VXWFNHQMTFSTAA-JMIUGGIZSA-N	0	0	481.486	3.391	40	30		JGEBRN
CCOC(=O)C1=C(C)NC(=Cc2ccc(CNC(=O)C(=O)Nc3cc(Cl)cc(Cl)c3)o2)C1=O	ZINC000409184946	570160547	/nfs/dbraw/zinc/16/05/47/570160547.db2.gz	IQJMCVGXCPJJPI-RQZCQDPDSA-N	0	0	492.315	3.192	40	30		JGEBRN
CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@]21C(=O)Nc2ccc(Br)cc21	ZINC000261362179	570167585	/nfs/dbraw/zinc/16/75/85/570167585.db2.gz	HCRLFECERYPWOX-LJQANCHMSA-O	0	0	457.333	3.090	40	30		JGEBRN
C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@]21C(=O)Nc2ccc(Br)cc21	ZINC000261363466	570168108	/nfs/dbraw/zinc/16/81/08/570168108.db2.gz	SMNKLIPCJCTXPN-FQEVSTJZSA-O	0	0	469.344	3.256	40	30		JGEBRN
C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OC	ZINC000409209485	570168736	/nfs/dbraw/zinc/16/87/36/570168736.db2.gz	FUVHKMBNVWACBW-LICLKQGHSA-N	0	0	457.845	3.031	40	30		JGEBRN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC(C)=O)c([N+](=O)[O-])c1	ZINC000409282263	570191559	/nfs/dbraw/zinc/19/15/59/570191559.db2.gz	MYLLXKOUNYVMBW-UHFFFAOYSA-N	0	0	489.282	3.446	40	30		JGEBRN
C#CCOc1c(CC=C)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OCC	ZINC000408553112	570195743	/nfs/dbraw/zinc/19/57/43/570195743.db2.gz	XMBCLGVQKLYBPX-HMMYKYKNSA-N	0	0	454.548	3.485	40	30		JGEBRN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(N)=O	ZINC000409301650	570196886	/nfs/dbraw/zinc/19/68/86/570196886.db2.gz	BOJRKTWXOOARKK-UHFFFAOYSA-N	0	0	463.719	3.121	40	30		JGEBRN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)c(OC)c1	ZINC000409307888	570198382	/nfs/dbraw/zinc/19/83/82/570198382.db2.gz	WRYSVEAPZMHELT-UHFFFAOYSA-N	0	0	474.311	3.164	40	30		JGEBRN
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(N)=O)c1	ZINC000409311908	570199265	/nfs/dbraw/zinc/19/92/65/570199265.db2.gz	CRRHDXHQZGXSJP-ZDUSSCGKSA-N	0	0	457.328	3.419	40	30		JGEBRN
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(N)=O	ZINC000409312326	570199431	/nfs/dbraw/zinc/19/94/31/570199431.db2.gz	KLZXSEQJDXIWDU-UHFFFAOYSA-N	0	0	487.354	3.257	40	30		JGEBRN
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(N)=O	ZINC000409325935	570202154	/nfs/dbraw/zinc/20/21/54/570202154.db2.gz	DESFNOPOLGDBDD-ZDUSSCGKSA-N	0	0	487.354	3.427	40	30		JGEBRN
CN1CCc2c(C#N)c(NC(=O)CSc3nnc(COc4ccccc4F)o3)sc2C1	ZINC000408580582	570206652	/nfs/dbraw/zinc/20/66/52/570206652.db2.gz	CQAFJTXOBFONGG-UHFFFAOYSA-N	0	0	459.528	3.440	40	30		JGEBRN
N=C(NN=Cc1c(O)ccc2ccccc21)S[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	ZINC000004100125	194377375	/nfs/dbraw/zinc/37/73/75/194377375.db2.gz	LVISNELYFWZYEA-OGBFJMLUSA-N	0	0	463.475	3.377	40	30		JGEBRN
C=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@@H]2C[C@@H]2C(C)(C)CC[C@@H](OC(C)=O)[C@@]2(C)[C@H]3[C@H](OC(C)=O)C[C@@]14O	ZINC000004268184	194386767	/nfs/dbraw/zinc/38/67/67/194386767.db2.gz	BJSFYXGNTILBOB-JFJKVJLVSA-N	0	0	490.593	3.092	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c(OC)c(OC)c1	ZINC000004787686	194399343	/nfs/dbraw/zinc/39/93/43/194399343.db2.gz	CTIRFMRWNXVNFA-WHIIXXIBSA-N	0	0	487.549	3.277	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccc([N+](=O)[O-])c1	ZINC000004789339	194399599	/nfs/dbraw/zinc/39/95/99/194399599.db2.gz	AVOLXWSXHSTXCX-UQIDSAAFSA-N	0	0	486.521	3.176	40	30		JGEBRN
CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)ccc1O	ZINC000004764090	194396684	/nfs/dbraw/zinc/39/66/84/194396684.db2.gz	KFQROEKXKTVJNZ-LPLGYCIKSA-N	0	0	457.523	3.356	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)c(O)c1	ZINC000004766967	194397773	/nfs/dbraw/zinc/39/77/73/194397773.db2.gz	MZAWYRBJJLNWCF-VYALMSHHSA-N	0	0	469.534	3.500	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc(F)c1	ZINC000004767486	194398069	/nfs/dbraw/zinc/39/80/69/194398069.db2.gz	DWXGLRQTENJLJN-MMACOIQUSA-N	0	0	459.514	3.407	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(OC)c1OC	ZINC000004767414	194398109	/nfs/dbraw/zinc/39/81/09/194398109.db2.gz	UGLSUCKRRFVCHF-CYFNAFFESA-N	0	0	457.523	3.268	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)ccc1OC	ZINC000004767630	194398395	/nfs/dbraw/zinc/39/83/95/194398395.db2.gz	HUDXMJQZAVOTBN-DRWCTHJISA-N	0	0	457.523	3.268	40	30		JGEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@]12c1ccccc1N(CC)C2=O	ZINC000009926778	195024752	/nfs/dbraw/zinc/02/47/52/195024752.db2.gz	TXIFPNXSCNIPEV-YMGMXPECSA-N	0	0	488.540	3.464	40	30		JGEBRN
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)c1	ZINC000009926810	195024777	/nfs/dbraw/zinc/02/47/77/195024777.db2.gz	SZEDOXCAFRATMQ-INIZCTEOSA-N	0	0	459.340	3.048	40	30		JGEBRN
C/N=C1/S/C(=C\c2cc(Br)c(OCC#N)c(I)c2)C(=O)N1C	ZINC000059104650	195387983	/nfs/dbraw/zinc/38/79/83/195387983.db2.gz	DYIYQUXUHSRPOE-YEVUBHQRSA-N	0	0	492.136	3.488	40	30		JGEBRN
CC(C)CCn1c(N=NCc2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000096306603	130057309	/nfs/dbraw/zinc/05/73/09/130057309.db2.gz	OJTGJZCBAFMRIL-CVKSISIWSA-N	0	0	460.538	3.494	40	30		JGEBRN
Cn1c2nc(NN=Cc3c(F)cccc3Cl)n(CCCc3ccccc3)c2c(=O)[nH]c1=O	ZINC000096306608	130057373	/nfs/dbraw/zinc/05/73/73/130057373.db2.gz	FBINDBAMPXIPKC-DHRITJCHSA-N	0	0	454.893	3.295	40	30		JGEBRN
C/C(=N\OCC(=O)O[C@H](C)C(=O)Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2	ZINC000009959059	518471863	/nfs/dbraw/zinc/47/18/63/518471863.db2.gz	DPOWMSGLSKDCPE-BPDROILWSA-N	0	0	454.266	3.428	40	30		JGEBRN
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC(C)(C)C)c1cccc(OC)c1OC	ZINC000004411250	518730021	/nfs/dbraw/zinc/73/00/21/518730021.db2.gz	YFGHTZHHTZVJHX-QFIPXVFZSA-N	0	0	486.569	3.390	40	30		JGEBRN
C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3ccco3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]12C	ZINC000004222428	518741795	/nfs/dbraw/zinc/74/17/95/518741795.db2.gz	GRZLYVBRDWQKOW-GWKZUWMJSA-N	0	0	487.622	3.438	40	30	biogenic,in-vitro	JGEBRN
CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3ccccc3)[nH]2)cc1	ZINC000009695117	518769617	/nfs/dbraw/zinc/76/96/17/518769617.db2.gz	RLPMQDFVHHDLPI-LPYMAVHISA-N	0	0	487.611	3.058	40	30		JGEBRN
C=CCN1c2ccccc2[C@@]2(OCc3ccccc3N2C(=O)CSc2nnc(N)s2)C1=O	ZINC000010157842	518876666	/nfs/dbraw/zinc/87/66/66/518876666.db2.gz	UWDRLHBAIXCHQX-JOCHJYFZSA-N	0	0	465.560	3.161	40	30		JGEBRN
C=CCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)N3CCC(C)CC3)[C@H](O)CC[C@@H]2[C@]1(C)CO	ZINC000004236586	518912555	/nfs/dbraw/zinc/91/25/55/518912555.db2.gz	GGHGPYPCSDHTIN-TVKFVVNRSA-N	0	0	450.620	3.102	40	30	biogenic,in-vitro	JGEBRN
C=CCn1c(CNc2ccccc2)nnc1SCCC(=O)Nc1ccc2c(c1)C(=O)NC2=O	ZINC000009695108	519184139	/nfs/dbraw/zinc/18/41/39/519184139.db2.gz	WSJGLBLJTWAGTO-UHFFFAOYSA-N	0	0	462.535	3.081	40	30		JGEBRN
CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)OCC)=C(N)OC1=C2C(=O)C[C@H](c2ccco2)C1	ZINC000020676989	519865351	/nfs/dbraw/zinc/86/53/51/519865351.db2.gz	SAKPTKMHZXXZPL-HAWMADMCSA-N	0	0	462.502	3.438	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccccc2c1=O	ZINC000020561594	520208808	/nfs/dbraw/zinc/20/88/08/520208808.db2.gz	AELYXPHVQBVSNR-JBZDTAIVSA-N	0	0	465.502	3.359	40	30		JGEBRN
COC(=O)[C@H]1[C@H]2C[C@H]3[C@@]4(C)CCC[C@@](C)(C(=O)OC)[C@@H]4CC[C@@]3(C=C2C(C)=O)[C@H]1C(=O)OC	ZINC000004974671	523999295	/nfs/dbraw/zinc/99/92/95/523999295.db2.gz	MKWCGNQXTDICNG-KKNJLWTKSA-N	0	0	460.567	3.496	40	30		JGEBRN
Cc1ccc(NC(=O)CO/N=C/c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCC1	ZINC000009613138	525063938	/nfs/dbraw/zinc/06/39/38/525063938.db2.gz	QYWHZRIGGNEKHF-HYARGMPZSA-N	0	0	460.512	3.067	40	30		JGEBRN
N#Cc1cccc(NC(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)COc3ccccc3)C2)c1	ZINC000004260274	526720249	/nfs/dbraw/zinc/72/02/49/526720249.db2.gz	MKFMJJUGFVBVHU-VQTJNVASSA-N	0	0	483.528	3.389	40	30	biogenic,in-vitro	JGEBRN
N#Cc1cccc(NC(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@H]23)c1	ZINC000004222880	526720632	/nfs/dbraw/zinc/72/06/32/526720632.db2.gz	MZBRKZUAKZQPKI-WJFTUGDTSA-N	0	0	476.411	3.482	40	30	biogenic,in-vitro	JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	ZINC000032635139	526980947	/nfs/dbraw/zinc/98/09/47/526980947.db2.gz	SPHYKRZREQZLSE-OOADYSHXSA-N	0	0	481.393	3.130	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	ZINC000032639136	526981405	/nfs/dbraw/zinc/98/14/05/526981405.db2.gz	AZOSFQBVSQGTDY-FBILQTODSA-N	0	0	454.932	3.160	40	30		JGEBRN
O=[N+]([O-])c1cc(/C=N/NC(=S)NCCN2CCOCC2)ccc1Oc1ccccc1Cl	ZINC000020823738	527324478	/nfs/dbraw/zinc/32/44/78/527324478.db2.gz	LNMZGGITEYUSAN-OEAKJJBVSA-N	0	0	463.947	3.171	40	30		JGEBRN
CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4cccc(C#N)c4)ccc(=O)n2C3)cc1	ZINC000005397128	554490086	/nfs/dbraw/zinc/49/00/86/554490086.db2.gz	CZEVNHIPMSPFHB-PZJWPPBQSA-N	0	0	488.569	3.153	40	30	biogenic,in-vitro	JGEBRN
CCN(CC)C(=O)C1=C(N)Oc2c3ccccc3oc(=O)c2[C@@H]1c1ccc(OCC#N)c(OC)c1	ZINC000008768202	554668675	/nfs/dbraw/zinc/66/86/75/554668675.db2.gz	PMFDLDMJNWVWJP-FQEVSTJZSA-N	0	0	475.501	3.267	40	30		JGEBRN
C=CCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(OC)cc1	ZINC000013506281	555470757	/nfs/dbraw/zinc/47/07/57/555470757.db2.gz	PKDIUDZTSLXHFH-JOCHJYFZSA-N	0	0	455.580	3.301	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N1CCc2ccccc2C1	ZINC000013567146	555504201	/nfs/dbraw/zinc/50/42/01/555504201.db2.gz	UVOAEPVVUWTHOC-UHFFFAOYSA-N	0	0	465.554	3.210	40	30		JGEBRN
Cc1cc(NC(=O)CSc2sc3c([nH]c(=O)[nH]c3=O)c2C#N)ccc1Br	ZINC000013568747	555507097	/nfs/dbraw/zinc/50/70/97/555507097.db2.gz	KDEUXGFQIXUZIY-UHFFFAOYSA-N	0	0	451.327	3.364	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C	ZINC000010127247	555633476	/nfs/dbraw/zinc/63/34/76/555633476.db2.gz	LZYJPYSSIAWGDH-SJLPKXTDSA-N	0	0	487.626	3.198	40	30		JGEBRN
CNC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1OCCOc1ccc(Br)cc1	ZINC000020220250	555716782	/nfs/dbraw/zinc/71/67/82/555716782.db2.gz	UIWAOSZMHWQNLD-RGVLZGJSSA-N	0	0	453.318	3.243	40	30		JGEBRN
CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)C1	ZINC000014162788	555716870	/nfs/dbraw/zinc/71/68/70/555716870.db2.gz	XFRYPKXPEJXPNU-LJQANCHMSA-N	0	0	466.607	3.392	40	30		JGEBRN
COc1ccc(Cc2cc(C(F)(F)F)c(C#N)c(SCC(=O)N3CCN(C)CC3)n2)cc1OC	ZINC000020528752	555793238	/nfs/dbraw/zinc/79/32/38/555793238.db2.gz	INJQMQHMFDZLCT-UHFFFAOYSA-N	0	0	494.539	3.446	40	30		JGEBRN
CCN(CC)c1ccc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c(O)c1	ZINC000012555800	556041726	/nfs/dbraw/zinc/04/17/26/556041726.db2.gz	NSNRSXQUYFOVAF-HYARGMPZSA-N	0	0	463.629	3.118	40	30		JGEBRN
Cc1ccc(C)c(Cn2c(NN=Cc3c(F)cccc3Cl)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000012559285	556049654	/nfs/dbraw/zinc/04/96/54/556049654.db2.gz	JRFNFPXTFDIVFV-KIBLKLHPSA-N	0	0	454.893	3.327	40	30		JGEBRN
CC1(C)O[C@@H]2CC(=O)OC[C@@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312	ZINC000017197222	556238934	/nfs/dbraw/zinc/23/89/34/556238934.db2.gz	KBDSLGBFQAGHBE-NCBQYKAUSA-N	0	0	470.518	3.137	40	30		JGEBRN
COc1ccc(CN=Nc2nnc(C)c(N=NCc3ccc(OC)cc3OC)n2)c(OC)c1	ZINC000027579481	556299937	/nfs/dbraw/zinc/29/99/37/556299937.db2.gz	ODSRCVCAZJZMIR-MPDMMBQKSA-N	0	0	451.487	3.106	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2Cl)cc1OC	ZINC000032502612	556437394	/nfs/dbraw/zinc/43/73/94/556437394.db2.gz	HHQBVOMVICYGMJ-FCKOFNPBSA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	ZINC000032502608	556437482	/nfs/dbraw/zinc/43/74/82/556437482.db2.gz	OGASRPBBXQQPGB-ZRFXMRQPSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)cc1OC	ZINC000032502949	556437766	/nfs/dbraw/zinc/43/77/66/556437766.db2.gz	RRSRTKGOMUVLCG-JFHYSVCESA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2Cl)cc1OC	ZINC000032503770	556437954	/nfs/dbraw/zinc/43/79/54/556437954.db2.gz	LJTLLLMTNVCMBM-AFNQKOGSSA-N	0	0	495.022	3.197	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	ZINC000032503762	556438004	/nfs/dbraw/zinc/43/80/04/556438004.db2.gz	IBRQRUIHGNESQG-PFXHXHRVSA-N	0	0	464.996	3.188	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	ZINC000032505007	556439214	/nfs/dbraw/zinc/43/92/14/556439214.db2.gz	BNLBJJAIDSRKRC-ZRFXMRQPSA-N	0	0	495.420	3.302	40	30		JGEBRN
O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	ZINC000032507319	556440908	/nfs/dbraw/zinc/44/09/08/556440908.db2.gz	IPIUDVIACXYFLR-DZNXQGIDSA-N	0	0	452.960	3.319	40	30		JGEBRN
O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	ZINC000032507324	556440975	/nfs/dbraw/zinc/44/09/75/556440975.db2.gz	JZPAVKNICXWMDK-QVYPKILJSA-N	0	0	452.960	3.319	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(F)c2)cc1OC	ZINC000032507504	556441603	/nfs/dbraw/zinc/44/16/03/556441603.db2.gz	PCWQUWZOMQYVMQ-BFNGYNHWSA-N	0	0	498.985	3.340	40	30		JGEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	ZINC000032634360	556455224	/nfs/dbraw/zinc/45/52/24/556455224.db2.gz	LJPMKSJQGGDNNP-GMDWALMLSA-N	0	0	494.422	3.120	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	ZINC000032635298	556456792	/nfs/dbraw/zinc/45/67/92/556456792.db2.gz	FHBBTSLKLXNPMV-FBILQTODSA-N	0	0	454.932	3.160	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	ZINC000032635300	556456830	/nfs/dbraw/zinc/45/68/30/556456830.db2.gz	FHBBTSLKLXNPMV-ZWTLYLSISA-N	0	0	454.932	3.160	40	30		JGEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	ZINC000032639280	556457912	/nfs/dbraw/zinc/45/79/12/556457912.db2.gz	XURLAJPPHXXHLZ-OBVRQNTFSA-N	0	0	494.422	3.120	40	30		JGEBRN
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	ZINC000032639611	556458863	/nfs/dbraw/zinc/45/88/63/556458863.db2.gz	ZSSUJJDTUPJPGO-IUTYPILCSA-N	0	0	492.404	3.329	40	30		JGEBRN
C[C@@H]1[C@@H](C)CCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1c2ccccc2N(C)C1=O	ZINC000059489863	569605800	/nfs/dbraw/zinc/60/58/00/569605800.db2.gz	QCNYBXFGGUDJEC-LGIFARJTSA-N	0	0	471.539	3.197	40	30		JGEBRN
C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2c3ccccc3N(C)C2=O)[C@H](C)C1	ZINC000059489859	569605854	/nfs/dbraw/zinc/60/58/54/569605854.db2.gz	NKISKKAEVSXVPX-CPRDUDROSA-N	0	0	471.539	3.197	40	30		JGEBRN
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1OC	ZINC000033666982	569630369	/nfs/dbraw/zinc/63/03/69/569630369.db2.gz	KEZNCKVQJDMXIR-UHFFFAOYSA-N	0	0	481.578	3.185	40	30		JGEBRN
Cc1ccc(-n2c(=O)/c(=C/c3ccc(OC(F)F)cc3)s/c2=C(\C#N)C(=O)N2CCCC2)c(C)c1	ZINC000033760059	569633847	/nfs/dbraw/zinc/63/38/47/569633847.db2.gz	MMLOHACUFSCVQT-NBFZTXNHSA-N	0	0	495.551	3.243	40	30		JGEBRN
COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)c([N+](=O)[O-])c1	ZINC000033772210	569634175	/nfs/dbraw/zinc/63/41/75/569634175.db2.gz	JDIPYXNHBPSGDV-VUUXHMSQSA-N	0	0	454.438	3.353	40	30		JGEBRN
CCOC(=O)c1sc(NC(=O)CN2c3ccc(Br)cc3C(=O)C2=O)c(C#N)c1C	ZINC000033773274	569634267	/nfs/dbraw/zinc/63/42/67/569634267.db2.gz	KOYSZUPMBAMYTJ-UHFFFAOYSA-N	0	0	476.308	3.035	40	30		JGEBRN
COc1cccc(C(=O)[C@@H]2[C@@H](c3ccncc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N32)c1	ZINC000033821872	569635724	/nfs/dbraw/zinc/63/57/24/569635724.db2.gz	DARMLEKYZGGPMD-INADMSBESA-N	0	0	450.498	3.336	40	30		JGEBRN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	ZINC000033834294	569635982	/nfs/dbraw/zinc/63/59/82/569635982.db2.gz	NEYCGFFNVFDSRL-XORNHQRDSA-N	0	0	484.593	3.335	40	30		JGEBRN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(F)c1	ZINC000033834406	569636040	/nfs/dbraw/zinc/63/60/40/569636040.db2.gz	YHMWXTIQPNOAHL-XWRIVVANSA-N	0	0	459.514	3.409	40	30		JGEBRN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCC)cc1	ZINC000033834331	569636048	/nfs/dbraw/zinc/63/60/48/569636048.db2.gz	QUHPXANAAXFIJS-PDXHDDNESA-N	0	0	471.550	3.278	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C	ZINC000034857051	569667574	/nfs/dbraw/zinc/66/75/74/569667574.db2.gz	WSKWSQUJRUZILU-QFBILLFUSA-N	0	0	457.600	3.190	40	30		JGEBRN
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]12C	ZINC000077285858	569705503	/nfs/dbraw/zinc/70/55/03/569705503.db2.gz	IRHGAALQXFDXBJ-VHDCPBDGSA-N	0	0	492.996	3.259	40	30	in-vitro	JGEBRN
N=C(NN=Cc1c(O)ccc2ccccc21)S[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	ZINC000100501164	569762716	/nfs/dbraw/zinc/76/27/16/569762716.db2.gz	LVISNELYFWZYEA-QVHMZZSFSA-N	0	0	463.475	3.377	40	30		JGEBRN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	ZINC000100972559	569778124	/nfs/dbraw/zinc/77/81/24/569778124.db2.gz	DQKFTXXEEYZJDX-JQBIEYAESA-N	0	0	461.540	3.338	40	30		JGEBRN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(F)cc1	ZINC000100972555	569778133	/nfs/dbraw/zinc/77/81/33/569778133.db2.gz	RSDUCKGOOMZKNX-QAYQYMSWSA-N	0	0	461.540	3.338	40	30		JGEBRN
CCN(CC)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301281	569790377	/nfs/dbraw/zinc/79/03/77/569790377.db2.gz	VADSGZHIHURCBI-WNJSPFFUSA-N	0	0	473.620	3.213	40	30		JGEBRN
CCN(CC)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301291	569790422	/nfs/dbraw/zinc/79/04/22/569790422.db2.gz	VADSGZHIHURCBI-QPBJCBRQSA-N	0	0	473.620	3.213	40	30		JGEBRN
COc1ccc(CCN2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101302698	569790633	/nfs/dbraw/zinc/79/06/33/569790633.db2.gz	GPLPJGVHGGDULY-SBONIWPVSA-N	0	0	450.626	3.305	40	30		JGEBRN
COc1ccc(OC)c(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101304489	569790862	/nfs/dbraw/zinc/79/08/62/569790862.db2.gz	FTADOUMYUNTYNC-DGJSXLQFSA-N	0	0	480.995	3.201	40	30		JGEBRN
CCOc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101309056	569791145	/nfs/dbraw/zinc/79/11/45/569791145.db2.gz	MZOBUVUSWSXJJE-SJYAKKJOSA-N	0	0	480.995	3.419	40	30		JGEBRN
COc1cc(OC)c(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000101310171	569791417	/nfs/dbraw/zinc/79/14/17/569791417.db2.gz	FNUSHNOODBJJFY-WGICHRRSSA-N	0	0	498.985	3.340	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2C)cc1OC	ZINC000101310774	569791575	/nfs/dbraw/zinc/79/15/75/569791575.db2.gz	HPVXNOHBTXBJOJ-KSWXUPCASA-N	0	0	474.604	3.165	40	30		JGEBRN
Cc1ccccc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101312043	569791678	/nfs/dbraw/zinc/79/16/78/569791678.db2.gz	PXSBQWQWNNWJJA-QNWGQDPCSA-N	0	0	450.969	3.329	40	30		JGEBRN
Cc1ccccc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101312046	569791684	/nfs/dbraw/zinc/79/16/84/569791684.db2.gz	PXSBQWQWNNWJJA-LNQCCUSDSA-N	0	0	450.969	3.329	40	30		JGEBRN
COc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	ZINC000101312658	569791785	/nfs/dbraw/zinc/79/17/85/569791785.db2.gz	GKZRPZNTOJMUIO-FYSZDROOSA-N	0	0	496.994	3.038	40	30		JGEBRN
COc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	ZINC000101312666	569791795	/nfs/dbraw/zinc/79/17/95/569791795.db2.gz	GKZRPZNTOJMUIO-PFXHXHRVSA-N	0	0	496.994	3.038	40	30		JGEBRN
COc1cccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101313488	569792129	/nfs/dbraw/zinc/79/21/29/569792129.db2.gz	XNOLVCAAKMVUML-QNWGQDPCSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1cccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101313479	569792252	/nfs/dbraw/zinc/79/22/52/569792252.db2.gz	MPZZBTVBDVENAD-LNQCCUSDSA-N	0	0	450.969	3.193	40	30		JGEBRN
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	ZINC000101315404	569792655	/nfs/dbraw/zinc/79/26/55/569792655.db2.gz	NCKFJGJSNNOZTF-HPTAAFKRSA-N	0	0	482.986	3.198	40	30		JGEBRN
CCc1cccc(CC)c1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101317032	569792952	/nfs/dbraw/zinc/79/29/52/569792952.db2.gz	PLWRLLZYVSXLFE-VCFAFQNUSA-N	0	0	458.605	3.492	40	30		JGEBRN
CCc1cccc(CC)c1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101317235	569792997	/nfs/dbraw/zinc/79/29/97/569792997.db2.gz	VJBIWUZSARRDRH-RBAMQADWSA-N	0	0	495.667	3.328	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101318764	569793110	/nfs/dbraw/zinc/79/31/10/569793110.db2.gz	GZKXMAILEBKOEM-LNQCCUSDSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccc(CN2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101318402	569793197	/nfs/dbraw/zinc/79/31/97/569793197.db2.gz	JNUOZAONLWKSIH-FZVFMAQTSA-N	0	0	480.995	3.025	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)cc1OC	ZINC000101318283	569793200	/nfs/dbraw/zinc/79/32/00/569793200.db2.gz	SRWFGPAXUFNGDE-LCQAGCGISA-N	0	0	474.604	3.165	40	30		JGEBRN
COc1ccc(NC(=O)/C(Cc2cc(=O)oc3cc(O)ccc23)=N/NC(C)(C)C)c(OC)c1	ZINC000104290982	569844818	/nfs/dbraw/zinc/84/48/18/569844818.db2.gz	CIGRQOQEUYOPIT-LGUFXXKBSA-N	0	0	453.495	3.441	40	30		JGEBRN
C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	ZINC000108041824	569858425	/nfs/dbraw/zinc/85/84/25/569858425.db2.gz	IOIOTCXWCORXCX-NRFANRHFSA-N	0	0	495.605	3.284	40	30		JGEBRN
CC1=C[C@H]2[C@@H]3C[C@H](C)[C@@]4(OCO[C@]45COCO5)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)CC(C=O)=C(O)C=C12	ZINC000118917741	569863281	/nfs/dbraw/zinc/86/32/81/569863281.db2.gz	WKLPTHVGGWUGJV-BNKLUMOJSA-N	0	0	458.551	3.397	40	30		JGEBRN
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@H]5CCCCNC5=O)CC[C@@]43C)[C@@H]1CC[C@H]2O	ZINC000118918531	569863359	/nfs/dbraw/zinc/86/33/59/569863359.db2.gz	CXHGWWJVUPMWKJ-MYUXXYNQSA-N	0	0	471.642	3.468	40	30		JGEBRN
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3ccncc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000118921702	569863604	/nfs/dbraw/zinc/86/36/04/569863604.db2.gz	KHHOUARHSDWEKJ-YUWOQKEESA-N	0	0	494.632	3.365	40	30		JGEBRN
CC(=NNc1nnc(SCC(=O)Nc2nnc(SCC(C)C)s2)[nH]1)c1cccnc1	ZINC000137455878	569864935	/nfs/dbraw/zinc/86/49/35/569864935.db2.gz	UGDFKSLEUSCYLQ-SRZZPIQSSA-N	0	0	463.618	3.366	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OCC)c1	ZINC000138603291	569866031	/nfs/dbraw/zinc/86/60/31/569866031.db2.gz	UBYLLCXTICKNRO-JBZDTAIVSA-N	0	0	457.523	3.357	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000138620199	569866054	/nfs/dbraw/zinc/86/60/54/569866054.db2.gz	IKVKCCJSKVHMFR-JBZDTAIVSA-N	0	0	487.549	3.279	40	30		JGEBRN
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1	ZINC000169693400	569871407	/nfs/dbraw/zinc/87/14/07/569871407.db2.gz	NLTZKKWSLMIBDE-SKVLZSBVSA-N	0	0	487.549	3.364	40	30		JGEBRN
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)c1	ZINC000222569231	569885951	/nfs/dbraw/zinc/88/59/51/569885951.db2.gz	MZVTUWFRCRXSIG-QGZVFWFLSA-N	0	0	469.563	3.298	40	30		JGEBRN
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)cc1OC	ZINC000222573308	569886072	/nfs/dbraw/zinc/88/60/72/569886072.db2.gz	ZUXJRDMGWQHUQW-QGZVFWFLSA-N	0	0	469.563	3.298	40	30		JGEBRN
C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	ZINC000224791234	569957740	/nfs/dbraw/zinc/95/77/40/569957740.db2.gz	OJIGUJHJCMSMTP-UHFFFAOYSA-N	0	0	450.469	3.088	40	30		JGEBRN
COCc1cc(C)n(CC(=O)Nc2c(C)cc(I)cc2C)c(=O)c1C#N	ZINC000408599705	569968142	/nfs/dbraw/zinc/96/81/42/569968142.db2.gz	JJVREFGEZYRCMF-UHFFFAOYSA-N	0	0	465.291	3.035	40	30		JGEBRN
C=CCOc1cccc(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c1	ZINC000408622665	569978837	/nfs/dbraw/zinc/97/88/37/569978837.db2.gz	QIGULHCOTISLHE-UHFFFAOYSA-N	0	0	486.331	3.261	40	30		JGEBRN
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21	ZINC000408723126	570027496	/nfs/dbraw/zinc/02/74/96/570027496.db2.gz	NMKWRKBTNOOTIF-FGEXJBCWSA-N	0	0	454.438	3.353	40	30		JGEBRN
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21	ZINC000408723131	570027537	/nfs/dbraw/zinc/02/75/37/570027537.db2.gz	NMKWRKBTNOOTIF-QQNJPBSNSA-N	0	0	454.438	3.353	40	30		JGEBRN
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21	ZINC000408727065	570028230	/nfs/dbraw/zinc/02/82/30/570028230.db2.gz	DGYYWXMMXPWNAY-VUUXHMSQSA-N	0	0	454.438	3.353	40	30		JGEBRN
COc1ccc(C=NNc2nc(Nc3ccc(C)c(Cl)c3)nc(N3CCOCC3)n2)cc1[N+](=O)[O-]	ZINC000408729783	570028817	/nfs/dbraw/zinc/02/88/17/570028817.db2.gz	CUKLPUCKBHQSOL-ZMOGYAJESA-N	0	0	498.931	3.198	40	30		JGEBRN
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1	ZINC000408823629	570052201	/nfs/dbraw/zinc/05/22/01/570052201.db2.gz	OCGNWPUWQYQCFN-GOOXQAOHSA-N	0	0	472.566	3.119	40	30		JGEBRN
COc1cc(/C=N/NC(N)=S)cc(I)c1OCc1ccc(C)cc1	ZINC000408888319	570065076	/nfs/dbraw/zinc/06/50/76/570065076.db2.gz	ZARSLJVVVPSHGN-AWQFTUOYSA-N	0	0	455.321	3.354	40	30		JGEBRN
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Cl)c2)C(=O)NC1=S	ZINC000408901915	570068890	/nfs/dbraw/zinc/06/88/90/570068890.db2.gz	IVBITIPSKQCSJC-GZTJUZNOSA-N	0	0	469.950	3.479	40	30		JGEBRN
C=CCOc1cc(Br)c(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc1OCC	ZINC000408903180	570069878	/nfs/dbraw/zinc/06/98/78/570069878.db2.gz	VFQUQAYJKULBKL-UKTHLTGXSA-N	0	0	451.342	3.225	40	30		JGEBRN
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1I	ZINC000408916665	570075454	/nfs/dbraw/zinc/07/54/54/570075454.db2.gz	FVYHGCJHYDSYQT-NTEUORMPSA-N	0	0	473.288	3.455	40	30		JGEBRN
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)ccc1O	ZINC000409002144	570096610	/nfs/dbraw/zinc/09/66/10/570096610.db2.gz	YECYOJAKZLILNS-WLGHQHAYSA-N	0	0	490.581	3.241	40	30		JGEBRN
COc1ccccc1NC(=O)COc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1OC	ZINC000409020445	570102826	/nfs/dbraw/zinc/10/28/26/570102826.db2.gz	PKPBQPZKBLYOOO-WYMPLXKRSA-N	0	0	451.439	3.471	40	30		JGEBRN
C#CCOc1cc(Br)c(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1OC	ZINC000409021050	570103025	/nfs/dbraw/zinc/10/30/25/570103025.db2.gz	XHEBLJZTLDQRPL-UJFYRASASA-N	0	0	468.325	3.458	40	30		JGEBRN
C[C@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2c3ccccc3NC2=O)[C@@H](C)C1	ZINC000253564091	570103760	/nfs/dbraw/zinc/10/37/60/570103760.db2.gz	GDIIWILYFHGWSA-KBPBESRZSA-N	0	0	457.512	3.172	40	30		JGEBRN
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C\c3cc(Cl)ccc3OCC#N)sc2=N1	ZINC000409033919	570106239	/nfs/dbraw/zinc/10/62/39/570106239.db2.gz	GBIXGKDWXUYDQC-VOSMRYOYSA-N	0	0	493.972	3.354	40	30		JGEBRN
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1O	ZINC000409036300	570106675	/nfs/dbraw/zinc/10/66/75/570106675.db2.gz	VNTYTULOYATICV-RNHBDSLOSA-N	0	0	460.555	3.232	40	30		JGEBRN
C=CCOc1c(I)cc(/C=C2/C(=O)N(C)C(=S)N2C)cc1OCC	ZINC000409037430	570106841	/nfs/dbraw/zinc/10/68/41/570106841.db2.gz	CIKXVJPTNUOESW-LCYFTJDESA-N	0	0	458.321	3.284	40	30		JGEBRN
C=C1CO[C@@H]2[C@H](NC(=O)c3ccccc3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1	ZINC000256069415	570107129	/nfs/dbraw/zinc/10/71/29/570107129.db2.gz	BLYNQWCAFUPIDB-AZSVPQILSA-N	0	0	468.509	3.241	40	30		JGEBRN
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccccc2OCC(=O)OC)C1=O	ZINC000409050967	570109957	/nfs/dbraw/zinc/10/99/57/570109957.db2.gz	FOFOQJLOVUHSHQ-UYRXBGFRSA-N	0	0	481.526	3.408	40	30		JGEBRN
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OCC(=O)OC)cc2)C1=O	ZINC000409054967	570111372	/nfs/dbraw/zinc/11/13/72/570111372.db2.gz	WSUILESYUVPCNE-AQTBWJFISA-N	0	0	467.499	3.100	40	30		JGEBRN
C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OS(=O)(=O)c1ccccc1	ZINC000409063784	570115564	/nfs/dbraw/zinc/11/55/64/570115564.db2.gz	ABKOGWDHBGSBNR-UHFFFAOYSA-N	0	0	460.504	3.311	40	30		JGEBRN
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3C)cc2)C1	ZINC000409141319	570144742	/nfs/dbraw/zinc/14/47/42/570144742.db2.gz	HPJYRFCGCOUQOY-INIZCTEOSA-N	0	0	486.366	3.430	40	30		JGEBRN
CCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	ZINC000409158091	570151200	/nfs/dbraw/zinc/15/12/00/570151200.db2.gz	WLYDFLQTNTZJGO-MDIFQPDJSA-N	0	0	467.547	3.497	40	30		JGEBRN
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OC	ZINC000409165150	570153053	/nfs/dbraw/zinc/15/30/53/570153053.db2.gz	TXSRHYBOFONMAQ-MOSHPQCFSA-N	0	0	452.488	3.391	40	30		JGEBRN
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)cc1OC	ZINC000260753600	570156735	/nfs/dbraw/zinc/15/67/35/570156735.db2.gz	ZUXJRDMGWQHUQW-KRWDZBQOSA-N	0	0	469.563	3.298	40	30		JGEBRN
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)ccc1OCC#N	ZINC000409193815	570162848	/nfs/dbraw/zinc/16/28/48/570162848.db2.gz	FLYRWYGQYNQAOU-MTJSOVHGSA-N	0	0	495.513	3.434	40	30		JGEBRN
C#CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OC	ZINC000409199041	570164442	/nfs/dbraw/zinc/16/44/42/570164442.db2.gz	GTPIFJPGCFZGRZ-GZTJUZNOSA-N	0	0	488.281	3.405	40	30		JGEBRN
CCOC(=O)COc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OC	ZINC000409202278	570165886	/nfs/dbraw/zinc/16/58/86/570165886.db2.gz	QNDUNIODVKOZPI-ONUIUJJFSA-N	0	0	497.600	3.249	40	30		JGEBRN
C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc(OC)ccc1OC	ZINC000261365742	570169207	/nfs/dbraw/zinc/16/92/07/570169207.db2.gz	UZQVCTNPEJPBNP-QFIPXVFZSA-O	0	0	451.528	3.345	40	30		JGEBRN
O=C(COc1ccc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)N1CCOCC1	ZINC000409231977	570178170	/nfs/dbraw/zinc/17/81/70/570178170.db2.gz	MFEMMNIBXSCXFU-MSXFZWOLSA-N	0	0	452.389	3.297	40	30		JGEBRN
C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC	ZINC000409237524	570180329	/nfs/dbraw/zinc/18/03/29/570180329.db2.gz	UZROOUBGEBLULP-LDADJPATSA-N	0	0	483.908	3.291	40	30		JGEBRN
CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)ccc1OCC(N)=O	ZINC000409278523	570190394	/nfs/dbraw/zinc/19/03/94/570190394.db2.gz	DLRRBXAWLNYCQX-UHFFFAOYSA-N	0	0	487.354	3.427	40	30		JGEBRN
COC(=O)[C@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1OC	ZINC000409281713	570191440	/nfs/dbraw/zinc/19/14/40/570191440.db2.gz	NXKDCFICPCFOEB-LBPRGKRZSA-N	0	0	474.311	3.299	40	30		JGEBRN
N#Cc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)cc1	ZINC000408542402	570191847	/nfs/dbraw/zinc/19/18/47/570191847.db2.gz	IOUNFLDQZIQONH-UHFFFAOYSA-N	0	0	468.970	3.355	40	30		JGEBRN
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC#N	ZINC000409285759	570192477	/nfs/dbraw/zinc/19/24/77/570192477.db2.gz	XEWAIUWQTCHDPV-UHFFFAOYSA-N	0	0	457.284	3.269	40	30		JGEBRN
COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)ccc1OCC(N)=O	ZINC000409285944	570192480	/nfs/dbraw/zinc/19/24/80/570192480.db2.gz	YAXCYCGINVYUJZ-UHFFFAOYSA-N	0	0	487.354	3.211	40	30		JGEBRN
C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC	ZINC000408552408	570195555	/nfs/dbraw/zinc/19/55/55/570195555.db2.gz	SYQONSXVGJQXQA-LICLKQGHSA-N	0	0	479.352	3.128	40	30		JGEBRN
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(OC)c1	ZINC000409322421	570201454	/nfs/dbraw/zinc/20/14/54/570201454.db2.gz	WYBNPQWCEJKEBR-UHFFFAOYSA-N	0	0	487.354	3.257	40	30		JGEBRN
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO	ZINC000003871649	194365485	/nfs/dbraw/zinc/36/54/85/194365485.db2.gz	XFILPEOLDIKJHX-FHWLQOOXSA-N	0	0	477.652	3.098	40	30	in-vivo	JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)c(OC)cc1OC	ZINC000004763872	194396733	/nfs/dbraw/zinc/39/67/33/194396733.db2.gz	UVUNANGHXYAUIT-YIKPVDIZSA-N	0	0	487.549	3.277	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c(OC)cc1OC	ZINC000004763847	194396777	/nfs/dbraw/zinc/39/67/77/194396777.db2.gz	UVUNANGHXYAUIT-IIYZAJTGSA-N	0	0	487.549	3.277	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(F)cc1	ZINC000004767084	194397770	/nfs/dbraw/zinc/39/77/70/194397770.db2.gz	MVSMPYLKZFYAQY-UQIDSAAFSA-N	0	0	459.514	3.407	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(F)cc1	ZINC000004767079	194397799	/nfs/dbraw/zinc/39/77/99/194397799.db2.gz	MVSMPYLKZFYAQY-YFZFPPMRSA-N	0	0	459.514	3.407	40	30		JGEBRN
C/C(Cl)=C/Cn1c(N=NC=C(Br)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000006013697	194410378	/nfs/dbraw/zinc/41/03/78/194410378.db2.gz	FDQFLTLIEZDNBG-NPMPEVSUSA-N	0	0	477.750	3.400	40	30		JGEBRN
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1ccc2c(c1)OCO2	ZINC000059139955	195393124	/nfs/dbraw/zinc/39/31/24/195393124.db2.gz	OPJSQMZPHBNHPB-UHFFFAOYSA-N	0	0	480.542	3.330	40	30		JGEBRN
CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2cccs2)C1	ZINC000059488755	195406847	/nfs/dbraw/zinc/40/68/47/195406847.db2.gz	FRQQFPOGDRVCPB-CAUNFOBBSA-N	0	0	493.611	3.371	40	30		JGEBRN
O=C(/N=C1\c2ccccc2CN1c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1	ZINC000102932165	130411771	/nfs/dbraw/zinc/41/17/71/130411771.db2.gz	OGHQQRUAHPERFH-SHHOIMCASA-N	0	0	461.543	3.315	40	30		JGEBRN
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC(C)(C)C)c1ccc(OC)cc1	ZINC000012492520	518729450	/nfs/dbraw/zinc/72/94/50/518729450.db2.gz	YBPIOVJXJAYAAF-JOCHJYFZSA-N	0	0	456.543	3.381	40	30		JGEBRN
C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)OCC)=C(N)OC1=C2C(=O)C[C@H](c2ccco2)C1	ZINC000020677029	518876994	/nfs/dbraw/zinc/87/69/94/518876994.db2.gz	INACOJHBPMVKOT-HAWMADMCSA-N	0	0	460.486	3.214	40	30		JGEBRN
C=CCNC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H](O)[C@H]2CC(=O)N2CCC(C)CC2)[C@]1(C)CO	ZINC000004236585	518912305	/nfs/dbraw/zinc/91/23/05/518912305.db2.gz	GGHGPYPCSDHTIN-BOUDZANMSA-N	0	0	450.620	3.102	40	30	biogenic,in-vitro	JGEBRN
CC(=O)C1=C(O)C(=O)N(CCCN2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccccc2)[C@H]1c1ccccc1	ZINC000036618044	519369103	/nfs/dbraw/zinc/36/91/03/519369103.db2.gz	QMUKZQZCNYWQAX-GOTSBHOMSA-N	0	0	474.513	3.346	40	30		JGEBRN
CC(C)CNC(=O)C1=Nc2nnnn2[C@H](c2ccc(Br)cc2)C1C(=O)c1ccccc1	ZINC000015105915	519733333	/nfs/dbraw/zinc/73/33/33/519733333.db2.gz	ARQOWFYBVHKIHR-LJQANCHMSA-N	0	0	481.354	3.360	40	30		JGEBRN
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@H]1O	ZINC000043226807	519989992	/nfs/dbraw/zinc/98/99/92/519989992.db2.gz	SHBAKEKBTCPUFI-ZNEWLNCYSA-N	0	0	481.634	3.469	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC	ZINC000020561824	520208381	/nfs/dbraw/zinc/20/83/81/520208381.db2.gz	MGFBNJMQROFRIL-DLQQFWPKSA-N	0	0	487.549	3.279	40	30		JGEBRN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000020561372	520252758	/nfs/dbraw/zinc/25/27/58/520252758.db2.gz	QCNZUIHJFRXXQC-ONTRVFCTSA-N	0	0	486.521	3.178	40	30		JGEBRN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(C)C)cc1	ZINC000033834295	520254715	/nfs/dbraw/zinc/25/47/15/520254715.db2.gz	NEYCGFFNVFDSRL-HNKPZJSLSA-N	0	0	484.593	3.335	40	30		JGEBRN
CCCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1	ZINC000004786900	520432256	/nfs/dbraw/zinc/43/22/56/520432256.db2.gz	OTXOXUMYXPLRDN-LVWPNOBMSA-N	0	0	471.550	3.278	40	30		JGEBRN
CCOC(=O)[C@@](C#N)(CCC(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](C)COC(C)=O	ZINC000016999898	521144222	/nfs/dbraw/zinc/14/42/22/521144222.db2.gz	ANTBCUXMEHZINS-DOSKNZNZSA-N	0	0	463.447	3.343	40	30		JGEBRN
CCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C	ZINC000022049777	521232654	/nfs/dbraw/zinc/23/26/54/521232654.db2.gz	OHYGPBKGZGRQKT-XGQKBEPLSA-N	0	0	464.986	3.126	40	30	in-vitro	JGEBRN
CCOC(=O)[C@H](Nc1ccc(OC)cc1)[C@]1(O)OC(c2ccc(Br)cc2)=CC1=O	ZINC000016682189	521272822	/nfs/dbraw/zinc/27/28/22/521272822.db2.gz	ZXILXPXEEFNNMW-PZJWPPBQSA-N	0	0	462.296	3.130	40	30		JGEBRN
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000035898293	522239299	/nfs/dbraw/zinc/23/92/99/522239299.db2.gz	LMUCNWJGKZINKC-RQPRICHHSA-N	0	0	455.507	3.370	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2OC)cc1	ZINC000032504888	523886566	/nfs/dbraw/zinc/88/65/66/523886566.db2.gz	XMIZXVFYNWZTPP-DGJSXLQFSA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)cc1OC	ZINC000032502947	523886769	/nfs/dbraw/zinc/88/67/69/523886769.db2.gz	RRSRTKGOMUVLCG-JITNXMJGSA-N	0	0	480.995	3.201	40	30		JGEBRN
CN(C)/C=C(\C(=O)C(Cl)(Cl)Cl)c1nnnn1-c1ccc(I)cc1	ZINC000016162996	523968230	/nfs/dbraw/zinc/96/82/30/523968230.db2.gz	YINXSICVTSIPQW-JXMROGBWSA-N	0	0	486.528	3.109	40	30		JGEBRN
COc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccccc2C)n(-c2ccccc2)c1=O	ZINC000016779034	524325729	/nfs/dbraw/zinc/32/57/29/524325729.db2.gz	GTTKCVRTYZJLDP-DKFKOEPCSA-N	0	0	467.550	3.358	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000032507713	524382810	/nfs/dbraw/zinc/38/28/10/524382810.db2.gz	VEZLXMOCRLVHOQ-JFHYSVCESA-N	0	0	480.995	3.201	40	30		JGEBRN
Cn1c2nc(NN=Cc3c(F)cccc3Cl)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O	ZINC000012531724	527120415	/nfs/dbraw/zinc/12/04/15/527120415.db2.gz	BQNRIZNKMIRJDY-KIBLKLHPSA-N	0	0	475.311	3.374	40	30		JGEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	ZINC000032504009	527228801	/nfs/dbraw/zinc/22/88/01/527228801.db2.gz	UBVBBSKDIYRQOH-DZNXQGIDSA-N	0	0	452.960	3.319	40	30		JGEBRN
CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	ZINC000239329008	574420506	/nfs/dbraw/zinc/42/05/06/574420506.db2.gz	KBDSLGBFQAGHBE-MTSFYJTGSA-N	0	0	470.518	3.137	40	30	endogenous,in-man	JGEBRN
CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	ZINC000239329011	574420516	/nfs/dbraw/zinc/42/05/16/574420516.db2.gz	KBDSLGBFQAGHBE-VDIWYQCRSA-N	0	0	470.518	3.137	40	30	endogenous,in-man	JGEBRN
C=CCNC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccc(-c3ccccc3)cc2)n1	ZINC000008299432	554565435	/nfs/dbraw/zinc/56/54/35/554565435.db2.gz	FZWHFFNQCPORPA-CJRSTVEYSA-N	0	0	457.534	3.243	40	30	biogenic,in-vitro	JGEBRN
N#Cc1cccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)c3ccc(C(F)(F)F)cc3)n2)c1	ZINC000008299955	554565608	/nfs/dbraw/zinc/56/56/08/554565608.db2.gz	XKOAGFBTYPFWQG-FNAHDJPLSA-N	0	0	495.461	3.411	40	30	biogenic,in-vitro	JGEBRN
COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1CCCN1CCOCC1	ZINC000008926740	554824030	/nfs/dbraw/zinc/82/40/30/554824030.db2.gz	HTGHXARVOTZRQZ-HSZRJFAPSA-N	0	0	450.535	3.304	40	30		JGEBRN
N#Cc1c(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2c1CCCC2	ZINC000009064691	554883065	/nfs/dbraw/zinc/88/30/65/554883065.db2.gz	PPULDXRNADGFSV-UHFFFAOYSA-N	0	0	471.564	3.370	40	30		JGEBRN
C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1	ZINC000019868042	555522275	/nfs/dbraw/zinc/52/22/75/555522275.db2.gz	REYIHNDAOOZGCN-UHFFFAOYSA-N	0	0	475.998	3.436	40	30		JGEBRN
CCOC(=O)c1sc(NC(=O)CSc2nnc(NN=Cc3cccs3)[nH]2)c(C#N)c1C	ZINC000020167971	555678383	/nfs/dbraw/zinc/67/83/83/555678383.db2.gz	QLUIJDRTAJLUOM-DNTJNYDQSA-N	0	0	475.581	3.461	40	30		JGEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	ZINC000010336779	555691567	/nfs/dbraw/zinc/69/15/67/555691567.db2.gz	VDCVBIDORXCACP-AWEZNQCLSA-N	0	0	465.959	3.058	40	30		JGEBRN
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	ZINC000010434385	555709170	/nfs/dbraw/zinc/70/91/70/555709170.db2.gz	BFAWPOVIYDZNAQ-UHFFFAOYSA-N	0	0	479.986	3.449	40	30		JGEBRN
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccn1	ZINC000017526774	556261804	/nfs/dbraw/zinc/26/18/04/556261804.db2.gz	UYWLSMCQPCLZDG-HSQYWUDLSA-N	0	0	462.502	3.024	40	30		JGEBRN
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=N/NC(=S)Nc1cccc(C(F)(F)F)c1	ZINC000019634859	556359052	/nfs/dbraw/zinc/35/90/52/556359052.db2.gz	LKDLYUKLKVASEP-XYJSHWMKSA-N	0	0	459.519	3.199	40	30		JGEBRN
C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O	ZINC000030883918	556386982	/nfs/dbraw/zinc/38/69/82/556386982.db2.gz	CJONKFMYVDYVOC-RAMVYFITSA-N	0	0	469.626	3.382	40	30	biogenic,in-vitro	JGEBRN
O=[N+]([O-])c1cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)ccc1SCCO	ZINC000032124893	556428203	/nfs/dbraw/zinc/42/82/03/556428203.db2.gz	MCAQMBKELIJCCA-KQWNVCNZSA-N	0	0	486.602	3.291	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2Cl)cc1	ZINC000032503661	556437710	/nfs/dbraw/zinc/43/77/10/556437710.db2.gz	OQGYGDWVLWFJJB-SJYAKKJOSA-N	0	0	464.996	3.188	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2Cl)cc1	ZINC000032503665	556437806	/nfs/dbraw/zinc/43/78/06/556437806.db2.gz	OQGYGDWVLWFJJB-FZVFMAQTSA-N	0	0	464.996	3.188	40	30		JGEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	ZINC000032504006	556438300	/nfs/dbraw/zinc/43/83/00/556438300.db2.gz	UBVBBSKDIYRQOH-QVYPKILJSA-N	0	0	452.960	3.319	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(Cl)cc2)cc1	ZINC000032503947	556438346	/nfs/dbraw/zinc/43/83/46/556438346.db2.gz	AGAGBUSQXBFVSP-SJYAKKJOSA-N	0	0	464.996	3.188	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	ZINC000032503968	556438361	/nfs/dbraw/zinc/43/83/61/556438361.db2.gz	GQMYEGJWDDDTMU-LNQCCUSDSA-N	0	0	450.969	3.016	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC	ZINC000032504945	556438912	/nfs/dbraw/zinc/43/89/12/556438912.db2.gz	SORMNAHCMQAGAZ-JFHYSVCESA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC	ZINC000032504941	556438932	/nfs/dbraw/zinc/43/89/32/556438932.db2.gz	SORMNAHCMQAGAZ-PTOKGBLOSA-N	0	0	480.995	3.201	40	30		JGEBRN
O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	ZINC000032504955	556438958	/nfs/dbraw/zinc/43/89/58/556438958.db2.gz	SGEJSZFXVSDYFN-GFGLJSBJSA-N	0	0	465.394	3.293	40	30		JGEBRN
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC	ZINC000032505916	556439719	/nfs/dbraw/zinc/43/97/19/556439719.db2.gz	YHKOGWNDECFRDZ-KBPHNNNPSA-N	0	0	461.005	3.395	40	30		JGEBRN
O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	ZINC000032506729	556440304	/nfs/dbraw/zinc/44/03/04/556440304.db2.gz	JEPLLJMRIZDDKO-JROKQLJMSA-N	0	0	465.394	3.293	40	30		JGEBRN
O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	ZINC000032507323	556440954	/nfs/dbraw/zinc/44/09/54/556440954.db2.gz	JZPAVKNICXWMDK-DZNXQGIDSA-N	0	0	452.960	3.319	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	ZINC000032507498	556441511	/nfs/dbraw/zinc/44/15/11/556441511.db2.gz	HPAZCQSRPRNQOC-UECIEQQWSA-N	0	0	468.959	3.332	40	30		JGEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	ZINC000032634358	556455322	/nfs/dbraw/zinc/45/53/22/556455322.db2.gz	LJPMKSJQGGDNNP-AIIKTIQNSA-N	0	0	494.422	3.120	40	30		JGEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	ZINC000032635389	556457165	/nfs/dbraw/zinc/45/71/65/556457165.db2.gz	IZMSXRCARWBMGF-RNEAELQVSA-N	0	0	494.422	3.120	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000032639196	556457970	/nfs/dbraw/zinc/45/79/70/556457970.db2.gz	RKZQHZHJAAJKGD-MRFKTNQMSA-N	0	0	486.493	3.266	40	30		JGEBRN
CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	ZINC000064373300	560050695	/nfs/dbraw/zinc/05/06/95/560050695.db2.gz	DBRXOUCRJQVYJQ-BZMBVROXSA-N	0	0	470.606	3.353	40	30	biogenic,in-vitro	JGEBRN
C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	ZINC000033369948	569625139	/nfs/dbraw/zinc/62/51/39/569625139.db2.gz	QJKLUUXZKDPRHN-NRFANRHFSA-N	0	0	495.605	3.229	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1OC	ZINC000033834275	569635884	/nfs/dbraw/zinc/63/58/84/569635884.db2.gz	ZIHPUMJJFHGKEO-MJWYBRSISA-N	0	0	457.523	3.270	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OCC)c1	ZINC000033834234	569635930	/nfs/dbraw/zinc/63/59/30/569635930.db2.gz	UBYLLCXTICKNRO-YIILKADPSA-N	0	0	457.523	3.357	40	30		JGEBRN
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(OC)c1	ZINC000034689749	569645705	/nfs/dbraw/zinc/64/57/05/569645705.db2.gz	XBVYXNVHQAINAQ-UHFFFAOYSA-N	0	0	469.542	3.315	40	30		JGEBRN
CCC(=O)O[C@]1(C(=O)COC(C)=O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	ZINC000065734803	569676466	/nfs/dbraw/zinc/67/64/66/569676466.db2.gz	KJYZDNSUFNSFOL-JLWJLQCMSA-N	0	0	490.568	3.427	40	30	in-vitro	JGEBRN
COc1ccccc1N1CCN(C(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)CC1	ZINC000035288682	569679578	/nfs/dbraw/zinc/67/95/78/569679578.db2.gz	WMGBPROXPDKYHP-UHFFFAOYSA-N	0	0	462.531	3.285	40	30		JGEBRN
C=C1[C@H](O)[C@H]2/C=C\C[C@H](C)CCC[C@H](O)/C=C\C(=O)O[C@@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@@H]1C	ZINC000076945157	569704734	/nfs/dbraw/zinc/70/47/34/569704734.db2.gz	GBOGMAARMMDZGR-MMDTZCMUSA-N	0	0	479.617	3.492	40	30	in-vitro	JGEBRN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1cccs1	ZINC000100918807	569775751	/nfs/dbraw/zinc/77/57/51/569775751.db2.gz	NKJIOUYWSSXEBU-IKRFMFEDSA-N	0	0	453.542	3.091	40	30		JGEBRN
CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1cccs1	ZINC000100973132	569778158	/nfs/dbraw/zinc/77/81/58/569778158.db2.gz	KFVSXOSWPCRUQV-XXADUYMVSA-N	0	0	457.986	3.439	40	30		JGEBRN
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1cccs1	ZINC000100973134	569778169	/nfs/dbraw/zinc/77/81/69/569778169.db2.gz	KFVSXOSWPCRUQV-HZDTVXMRSA-N	0	0	457.986	3.439	40	30		JGEBRN
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4ccc(OC)cc4)CC3)o2)cc1	ZINC000036628722	569779125	/nfs/dbraw/zinc/77/91/25/569779125.db2.gz	BILZRCKZNXETBY-LFYBBSHMSA-N	0	0	474.517	3.461	40	30		JGEBRN
COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4ccccc4OC)CC3)o2)c1	ZINC000036629302	569779397	/nfs/dbraw/zinc/77/93/97/569779397.db2.gz	AYVPMXIVPPIBCT-ZHACJKMWSA-N	0	0	474.517	3.461	40	30		JGEBRN
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1)c1ccccc1	ZINC000101104080	569782959	/nfs/dbraw/zinc/78/29/59/569782959.db2.gz	PHQLTOXYABSMHE-VFAFWLKOSA-N	0	0	451.367	3.364	40	30		JGEBRN
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1)c1ccccc1	ZINC000101104079	569782983	/nfs/dbraw/zinc/78/29/83/569782983.db2.gz	PHQLTOXYABSMHE-FTFAEBDGSA-N	0	0	451.367	3.364	40	30		JGEBRN
Cc1ccc(CN2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301782	569790506	/nfs/dbraw/zinc/79/05/06/569790506.db2.gz	OVTIKJJPBVBZLM-SJYAKKJOSA-N	0	0	464.996	3.324	40	30		JGEBRN
Cc1ccc(CN2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301785	569790525	/nfs/dbraw/zinc/79/05/25/569790525.db2.gz	OVTIKJJPBVBZLM-RRQHQGNBSA-N	0	0	464.996	3.324	40	30		JGEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	ZINC000101303087	569790616	/nfs/dbraw/zinc/79/06/16/569790616.db2.gz	UZVKYBSOHSSEHN-OLRZEJHZSA-N	0	0	452.960	3.319	40	30		JGEBRN
COc1ccc(OC)c(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101304498	569790831	/nfs/dbraw/zinc/79/08/31/569790831.db2.gz	FTADOUMYUNTYNC-PFXHXHRVSA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1ccc(Cl)cc1N1C(=NC(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101307213	569790946	/nfs/dbraw/zinc/79/09/46/569790946.db2.gz	RLIREPWMNRUIHU-RQIDFLJBSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccccc1N1C(=NC(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101306951	569790969	/nfs/dbraw/zinc/79/09/69/569790969.db2.gz	LDUASOYSMBTQEB-ZRFXMRQPSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccc(Cl)cc1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101307304	569791025	/nfs/dbraw/zinc/79/10/25/569791025.db2.gz	FHYUFRFEGBAUFK-RQIDFLJBSA-N	0	0	466.968	3.029	40	30		JGEBRN
COc1cc(OC)c(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000101310071	569791348	/nfs/dbraw/zinc/79/13/48/569791348.db2.gz	HFIFIBHLVKRRLN-JPONUYRWSA-N	0	0	466.968	3.272	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	ZINC000101312691	569791737	/nfs/dbraw/zinc/79/17/37/569791737.db2.gz	TUYODKAIGFZVFO-DGJSXLQFSA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	ZINC000101312689	569791793	/nfs/dbraw/zinc/79/17/93/569791793.db2.gz	TUYODKAIGFZVFO-FYSZDROOSA-N	0	0	480.995	3.201	40	30		JGEBRN
Cc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F	ZINC000101314645	569792522	/nfs/dbraw/zinc/79/25/22/569792522.db2.gz	GCOPHAUJQJXMEB-QVYPKILJSA-N	0	0	468.959	3.468	40	30		JGEBRN
COc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000101316273	569792697	/nfs/dbraw/zinc/79/26/97/569792697.db2.gz	DWGLYOHJEKQOJS-RQIDFLJBSA-N	0	0	466.968	3.029	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101318759	569793133	/nfs/dbraw/zinc/79/31/33/569793133.db2.gz	QMJZLOULHKSYNP-UGJKGHESSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccc(CN2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101318405	569793161	/nfs/dbraw/zinc/79/31/61/569793161.db2.gz	JNUOZAONLWKSIH-SJYAKKJOSA-N	0	0	480.995	3.025	40	30		JGEBRN
COc1ccc(/C(=N/NC(=S)NN)[C@@H](c2ccc(OC)cc2)[C@@H]2c3ccccc3OC2=O)cc1	ZINC000104293634	569844787	/nfs/dbraw/zinc/84/47/87/569844787.db2.gz	FAEGECRBIMIFGK-UZKDPOKRSA-N	0	0	476.558	3.232	40	30		JGEBRN
C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc1OCC	ZINC000106743863	569855419	/nfs/dbraw/zinc/85/54/19/569855419.db2.gz	ZILIDNOPVIOWQR-ZROIWOOFSA-N	0	0	454.298	3.069	40	30		JGEBRN
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	ZINC000107638396	569856821	/nfs/dbraw/zinc/85/68/21/569856821.db2.gz	JEFDPMIJYCOZKE-AWEZNQCLSA-N	0	0	472.596	3.459	40	30		JGEBRN
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OCC)c1OCc1ccccc1	ZINC000107798226	569857449	/nfs/dbraw/zinc/85/74/49/569857449.db2.gz	WTLHAKXFFKSXFX-DEDYPNTBSA-N	0	0	450.491	3.459	40	30		JGEBRN
C=CCOc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	ZINC000108135119	569858782	/nfs/dbraw/zinc/85/87/82/569858782.db2.gz	CXMVWPIIIJVRSO-DHDCSXOGSA-N	0	0	491.294	3.495	40	30		JGEBRN
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSc1ncnc2[nH]cnc21	ZINC000118929597	569863922	/nfs/dbraw/zinc/86/39/22/569863922.db2.gz	HKQBMMXSLNBLTI-IZQLKHKGSA-N	0	0	494.617	3.024	40	30		JGEBRN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)cc1	ZINC000137474818	569864977	/nfs/dbraw/zinc/86/49/77/569864977.db2.gz	JJOBZQJBQLUDJB-ONTRVFCTSA-N	0	0	459.514	3.409	40	30		JGEBRN
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)o2)cc1	ZINC000138151676	569865730	/nfs/dbraw/zinc/86/57/30/569865730.db2.gz	DKJZCOBOJMJIJD-PKOBYXMFSA-N	0	0	493.589	3.029	40	30		JGEBRN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(O)c1	ZINC000138515826	569865845	/nfs/dbraw/zinc/86/58/45/569865845.db2.gz	XJDWAWHFTQNWGF-YHJVDBJQSA-N	0	0	459.564	3.302	40	30		JGEBRN
CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	ZINC000218185604	569882924	/nfs/dbraw/zinc/88/29/24/569882924.db2.gz	IWFVQXWWBOOCAM-XQBPLPMBSA-N	0	0	479.938	3.471	40	30		JGEBRN
C=CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000222719608	569889521	/nfs/dbraw/zinc/88/95/21/569889521.db2.gz	SGUVIXJLQZTKFK-OAQYLSRUSA-N	0	0	483.634	3.123	40	30		JGEBRN
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1	ZINC000223204033	569903346	/nfs/dbraw/zinc/90/33/46/569903346.db2.gz	KGNCNPXTPRATSP-SNVBAGLBSA-N	0	0	463.006	3.271	40	30		JGEBRN
C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1	ZINC000223204093	569903360	/nfs/dbraw/zinc/90/33/60/569903360.db2.gz	KGNCNPXTPRATSP-JTQLQIEISA-N	0	0	463.006	3.271	40	30		JGEBRN
C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)s1	ZINC000223527710	569914626	/nfs/dbraw/zinc/91/46/26/569914626.db2.gz	WLWBYNFPZZHFMY-CYBMUJFWSA-N	0	0	471.586	3.216	40	30		JGEBRN
C=CCc1cc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1OC	ZINC000224385310	569942777	/nfs/dbraw/zinc/94/27/77/569942777.db2.gz	XRTPEANCTIXFCM-UHFFFAOYSA-N	0	0	458.580	3.407	40	30		JGEBRN
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC	ZINC000408596668	569967004	/nfs/dbraw/zinc/96/70/04/569967004.db2.gz	SQUFVIVUMGJSIO-UHFFFAOYSA-N	0	0	495.605	3.493	40	30		JGEBRN
O=[N+]([O-])c1ccccc1-c1ccc(C=NN=c2[nH]c3nonc3nc2Nc2ccc(F)cc2)o1	ZINC000408720866	570026635	/nfs/dbraw/zinc/02/66/35/570026635.db2.gz	GIKDQMVTUOPFIV-KSEXSDGBSA-N	0	0	460.385	3.354	40	30		JGEBRN
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21	ZINC000408723135	570027499	/nfs/dbraw/zinc/02/74/99/570027499.db2.gz	NMKWRKBTNOOTIF-VUUXHMSQSA-N	0	0	454.438	3.353	40	30		JGEBRN
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21	ZINC000408723137	570027532	/nfs/dbraw/zinc/02/75/32/570027532.db2.gz	NMKWRKBTNOOTIF-ZQFKLAOWSA-N	0	0	454.438	3.353	40	30		JGEBRN
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21	ZINC000408727053	570028246	/nfs/dbraw/zinc/02/82/46/570028246.db2.gz	DGYYWXMMXPWNAY-FGEXJBCWSA-N	0	0	454.438	3.353	40	30		JGEBRN
CCOC(=O)C1=C(C)NC(NC#N)=N[C@H]1c1cc(OCC)c(OCc2ccccc2)cc1[N+](=O)[O-]	ZINC000408732726	570029521	/nfs/dbraw/zinc/02/95/21/570029521.db2.gz	XWSWMTUBFAUEFL-QFIPXVFZSA-N	0	0	479.493	3.481	40	30		JGEBRN
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OC(C)=O	ZINC000408752484	570034633	/nfs/dbraw/zinc/03/46/33/570034633.db2.gz	AWNRDBVHZIGAJQ-RGVLZGJSSA-N	0	0	455.330	3.394	40	30		JGEBRN
C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cccc1OC	ZINC000408770443	570038678	/nfs/dbraw/zinc/03/86/78/570038678.db2.gz	XPHDTGXWMHQUQB-PHJXOXRPSA-N	0	0	496.610	3.433	40	30		JGEBRN
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c1	ZINC000408776850	570040399	/nfs/dbraw/zinc/04/03/99/570040399.db2.gz	RUIGTLOPYRQHLU-PHJXOXRPSA-N	0	0	466.584	3.425	40	30		JGEBRN
COc1cccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1OS(=O)(=O)c1ccccc1	ZINC000408879854	570062495	/nfs/dbraw/zinc/06/24/95/570062495.db2.gz	FUNXBMFDNYJSOP-PXLXIMEGSA-N	0	0	460.533	3.084	40	30		JGEBRN
COc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000408891175	570065762	/nfs/dbraw/zinc/06/57/62/570065762.db2.gz	MOHNJDQFPWBYQH-SRZZPIQSSA-N	0	0	473.423	3.120	40	30		JGEBRN
C=CCOc1c(Br)cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc1OCC	ZINC000408902623	570069466	/nfs/dbraw/zinc/06/94/66/570069466.db2.gz	OWXBZDXBSHNWDJ-UKTHLTGXSA-N	0	0	451.342	3.225	40	30		JGEBRN
CCOc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc(Cl)c1OCc1ccccc1C#N	ZINC000408914575	570074715	/nfs/dbraw/zinc/07/47/15/570074715.db2.gz	YLZDMMZUFIIWEU-LZYBPNLTSA-N	0	0	455.923	3.446	40	30		JGEBRN
C=CCOc1c(I)cc(/C=C2\NC(=S)N(CC)C2=O)cc1OCC	ZINC000409005587	570097825	/nfs/dbraw/zinc/09/78/25/570097825.db2.gz	GAXMJPSSOSPLFX-LCYFTJDESA-N	0	0	458.321	3.332	40	30		JGEBRN
N#Cc1ccc(-c2ccc(/C=C3\NC(=O)N(CC(=O)Nc4ccc(N5CCOCC5)cc4)C3=O)o2)cc1	ZINC000409017096	570101659	/nfs/dbraw/zinc/10/16/59/570101659.db2.gz	JVEONPWLCAFGCO-HAHDFKILSA-N	0	0	497.511	3.186	40	30		JGEBRN
COc1cc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)ccc1OCC(=O)N1CCOCC1	ZINC000409017784	570101915	/nfs/dbraw/zinc/10/19/15/570101915.db2.gz	VVJCIJIAZYXALK-HYARGMPZSA-N	0	0	481.574	3.441	40	30		JGEBRN
C=CCOC(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@H](C(=O)OCC=C)/C(=N\O)C[C@]1(C)O	ZINC000254311182	570105567	/nfs/dbraw/zinc/10/55/67/570105567.db2.gz	QWGGBHGFMADIOT-JSDVHBNOSA-N	0	0	466.328	3.208	40	30		JGEBRN
C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c1	ZINC000409048246	570109207	/nfs/dbraw/zinc/10/92/07/570109207.db2.gz	VVQUZIATGLZBLP-BTZCDPCDSA-N	0	0	460.555	3.363	40	30		JGEBRN
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OCC#N)c(OC)c2)C1=O	ZINC000409054905	570111278	/nfs/dbraw/zinc/11/12/78/570111278.db2.gz	WHAKHIKVNCZKMU-RGEXLXHISA-N	0	0	464.499	3.459	40	30		JGEBRN
C#CCOc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OC	ZINC000409071655	570118493	/nfs/dbraw/zinc/11/84/93/570118493.db2.gz	KUQCVWXYSVYSEG-RSYJBZMQSA-N	0	0	454.298	3.068	40	30		JGEBRN
CCOC(=O)COc1cc(Br)c(CN=Nc2ncccc2[N+](=O)[O-])cc1OC	ZINC000409075162	570119713	/nfs/dbraw/zinc/11/97/13/570119713.db2.gz	PCRPICQDJSPHGN-AWQFTUOYSA-N	0	0	453.249	3.149	40	30		JGEBRN
CCOC(=O)COc1ccc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1Cl	ZINC000409080204	570121336	/nfs/dbraw/zinc/12/13/36/570121336.db2.gz	MUTSSAOTERRSFL-GDNBJRDFSA-N	0	0	467.927	3.240	40	30		JGEBRN
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Br	ZINC000409105658	570129999	/nfs/dbraw/zinc/12/99/99/570129999.db2.gz	LLCSDAXXNJTAQN-LDADJPATSA-N	0	0	468.307	3.301	40	30		JGEBRN
CCOc1cc(CN=Nc2ncccc2[N+](=O)[O-])c(Br)cc1OCC(=O)OC	ZINC000409115180	570133783	/nfs/dbraw/zinc/13/37/83/570133783.db2.gz	KUGXCMQRQFDSHL-AWQFTUOYSA-N	0	0	453.249	3.149	40	30		JGEBRN
C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NCCOC)c3ccc(Br)cc23)C1=O	ZINC000409129889	570139697	/nfs/dbraw/zinc/13/96/97/570139697.db2.gz	LCMATFJEPOEBKO-MFOYZWKCSA-N	0	0	478.368	3.389	40	30		JGEBRN
COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)c(OC)c3)C2=O)cc1	ZINC000409175161	570156463	/nfs/dbraw/zinc/15/64/63/570156463.db2.gz	QWBARNFXHFHGBH-UNOMPAQXSA-N	0	0	453.476	3.281	40	30		JGEBRN
C#CCOc1c(CC=C)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OCC	ZINC000409208494	570168157	/nfs/dbraw/zinc/16/81/57/570168157.db2.gz	GIOGOHMAYIDDAA-KGENOOAVSA-N	0	0	477.492	3.496	40	30		JGEBRN
C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC)c(OC)c1	ZINC000261365020	570168895	/nfs/dbraw/zinc/16/88/95/570168895.db2.gz	PKVGROQXSDDZAO-QFIPXVFZSA-O	0	0	451.528	3.345	40	30		JGEBRN
COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Br)c1OCC(N)=O	ZINC000409227923	570176421	/nfs/dbraw/zinc/17/64/21/570176421.db2.gz	XLLBTLMLCNMFII-UHFFFAOYSA-N	0	0	476.323	3.450	40	30		JGEBRN
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(OCC)c1O	ZINC000409228446	570176739	/nfs/dbraw/zinc/17/67/39/570176739.db2.gz	YWTNWHNSRRUYPP-LDADJPATSA-N	0	0	451.479	3.059	40	30		JGEBRN
CC=CC=CC(=O)C1C(=O)[C@@]2(C)[C@H]3C(C(=O)C=CC=CC)C(=O)[C@@]4(C)[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O	ZINC000299888721	570177840	/nfs/dbraw/zinc/17/78/40/570177840.db2.gz	VATYWOIGKMMCMM-ZLWIABTGSA-N	0	0	496.556	3.254	40	30		JGEBRN
CCn1c2ccc(C)cc2s/c1=N\N=c1/sc2cc(S(=O)(=O)ON)ccc2n1CC	ZINC000390822376	570185374	/nfs/dbraw/zinc/18/53/74/570185374.db2.gz	PLEAUJOBDDFPBC-FRRVGIRPSA-N	0	0	463.610	3.063	40	30		JGEBRN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(N)=O)c2ccccc12	ZINC000409279653	570190822	/nfs/dbraw/zinc/19/08/22/570190822.db2.gz	JICCWWNBTWXGDY-UHFFFAOYSA-N	0	0	452.312	3.044	40	30		JGEBRN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c(OC)c1	ZINC000409293621	570194746	/nfs/dbraw/zinc/19/47/46/570194746.db2.gz	ZFELMPDVCKPWCB-UHFFFAOYSA-N	0	0	493.745	3.130	40	30		JGEBRN
CC(=O)O[C@@H]1c2c3c(cc(O)c2C(=O)O[C@@H]1C)O[C@@]1(C)[C@@H](O)C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]1C3	ZINC000169649006	291493108	/nfs/dbraw/zinc/49/31/08/291493108.db2.gz	DYQKBALSPZQWQD-FWEFFTEASA-N	0	0	484.545	3.417	40	30	biogenic,in-vitro	JGEBRN
Cc1ccc(Cn2nnc3c2nc(C2CCN(C(=O)Nc4ccc(C#N)cc4)CC2)[nH]c3=O)cc1	ZINC000004620409	194392864	/nfs/dbraw/zinc/39/28/64/194392864.db2.gz	IDMGUOYKRPCPMK-UHFFFAOYSA-N	0	0	468.521	3.155	40	30		JGEBRN
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](O)[C@H]2[C@](C)(C(=O)OC)C=CC(=O)[C@@]21C	ZINC000008382509	194437770	/nfs/dbraw/zinc/43/77/70/194437770.db2.gz	CTBHKOAPXBDFPX-PQYHCQQJSA-N	0	0	498.572	3.352	40	30	biogenic,in-vitro	JGEBRN
COc1cc(/C=N/NC(=S)NC[C@@H]2CCCO2)ccc1OS(=O)(=O)c1cc(C)ccc1C	ZINC000009630502	194827196	/nfs/dbraw/zinc/82/71/96/194827196.db2.gz	XIXZFBOPPSXMMD-VQXFCIMOSA-N	0	0	477.608	3.057	40	30		JGEBRN
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@@]43C)[C@@H]1CC[C@H]2O	ZINC000012658945	195079236	/nfs/dbraw/zinc/07/92/36/195079236.db2.gz	CXHGWWJVUPMWKJ-IZHJTAOTSA-N	0	0	471.642	3.468	40	30		JGEBRN
CCOc1cc(/C=N/NCc2ccccc2OC)cc(I)c1OCC(=O)OC	ZINC000020763403	195219545	/nfs/dbraw/zinc/21/95/45/195219545.db2.gz	PCEWZPCTCUDMOO-SSDVNMTOSA-N	0	0	498.317	3.374	40	30		JGEBRN
CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1NC(=O)[C@@H](C#N)C(=S)N1c1ccc(C)cc1	ZINC000096306022	130056088	/nfs/dbraw/zinc/05/60/88/130056088.db2.gz	PIEOWIZSAUQJDB-WIYYLYMNSA-N	0	0	459.531	3.460	40	30		JGEBRN
Cc1ccc(-n2c(=O)/c(=C/c3ccccc3OC(F)F)s/c2=C(\C#N)C(=O)NC(C)C)c(C)c1	ZINC000102963990	130431759	/nfs/dbraw/zinc/43/17/59/130431759.db2.gz	RHDBGTMNNHOFQQ-PPRLKQFHSA-N	0	0	483.540	3.145	40	30		JGEBRN
CCOc1ccccc1OCC(=O)N1C[C@H](C)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1	ZINC000103026999	130460198	/nfs/dbraw/zinc/46/01/98/130460198.db2.gz	LZPBLAAMSBMONS-GBWQBGJGSA-N	0	0	477.608	3.366	40	30		JGEBRN
C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1OC	ZINC000004374826	518732525	/nfs/dbraw/zinc/73/25/25/518732525.db2.gz	PJUIRSLSRGLUDR-DEOSSOPVSA-N	0	0	483.565	3.231	40	30		JGEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	ZINC000032634359	518824251	/nfs/dbraw/zinc/82/42/51/518824251.db2.gz	LJPMKSJQGGDNNP-DRXAPLQTSA-N	0	0	494.422	3.120	40	30		JGEBRN
C=CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000016227110	518832572	/nfs/dbraw/zinc/83/25/72/518832572.db2.gz	NQFQPMOGVZRKNG-HNPUNDFXSA-N	0	0	489.531	3.459	40	30		JGEBRN
C=CCOC(=O)[C@@H]1/C(=N\O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(Br)cc1	ZINC000036040204	518976193	/nfs/dbraw/zinc/97/61/93/518976193.db2.gz	QWGGBHGFMADIOT-DJDQKAOFSA-N	0	0	466.328	3.208	40	30		JGEBRN
CC(=O)C1=C(O)C(=O)N(CCCN2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccccc2)[C@@H]1c1ccccc1	ZINC000036618042	519369186	/nfs/dbraw/zinc/36/91/86/519369186.db2.gz	QMUKZQZCNYWQAX-DHIUTWEWSA-N	0	0	474.513	3.346	40	30		JGEBRN
CC(C)=C1SC(=O)N=C1N=NC1NC(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S1	ZINC000016779022	519394029	/nfs/dbraw/zinc/39/40/29/519394029.db2.gz	IRMUJGQYEKWFAF-LLVKDONJSA-N	0	0	482.385	3.429	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)ccc1OC	ZINC000035880482	520210794	/nfs/dbraw/zinc/21/07/94/520210794.db2.gz	MDYWTHSTWBMXGU-XFPJRNFQSA-N	0	0	457.523	3.270	40	30		JGEBRN
CCOc1cc(/C=C2\S/C(=N\C(C)=O)NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1	ZINC000009056881	520631249	/nfs/dbraw/zinc/63/12/49/520631249.db2.gz	YFMXHWMMJHHOPJ-UNOMPAQXSA-N	0	0	460.533	3.268	40	30		JGEBRN
CCOc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccccc3)n(-c3ccccc3)c2=O)cc1	ZINC000016779078	520857547	/nfs/dbraw/zinc/85/75/47/520857547.db2.gz	WOUOKNJCDDZFHI-MOPHLQQOSA-N	0	0	467.550	3.439	40	30		JGEBRN
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)ON)[C@H]21	ZINC000067665380	521275300	/nfs/dbraw/zinc/27/53/00/521275300.db2.gz	VNPDMGILLUFNDT-HGQWONQESA-N	0	0	451.604	3.438	40	30	in-vitro	JGEBRN
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC	ZINC000032505918	521481622	/nfs/dbraw/zinc/48/16/22/521481622.db2.gz	YHKOGWNDECFRDZ-JQBIRHBESA-N	0	0	461.005	3.395	40	30		JGEBRN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000020190697	521710179	/nfs/dbraw/zinc/71/01/79/521710179.db2.gz	VKVWMLFDDZENDF-JBZDTAIVSA-N	0	0	487.574	3.325	40	30		JGEBRN
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	ZINC000020561957	522235596	/nfs/dbraw/zinc/23/55/96/522235596.db2.gz	NIKGDTUCQBHUSZ-YMPJLZLPSA-N	0	0	457.523	3.356	40	30		JGEBRN
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000020561750	522239499	/nfs/dbraw/zinc/23/94/99/522239499.db2.gz	LMUCNWJGKZINKC-YMPJLZLPSA-N	0	0	455.507	3.370	40	30		JGEBRN
CN(C)c1nc(N=NCc2cc(Br)c(O)cc2O)nc(NCc2ccccc2)n1	ZINC000016186624	522330723	/nfs/dbraw/zinc/33/07/23/522330723.db2.gz	WCWSXDTXOZZTMF-SSDVNMTOSA-N	0	0	458.320	3.169	40	30		JGEBRN
COc1cc2c3c(c1Br)CN(C=O)CC[C@]31C=C(Br)C(=O)C[C@@H]1O2	ZINC000022060154	523056321	/nfs/dbraw/zinc/05/63/21/523056321.db2.gz	BMAIEDSRZQHEEY-WMLDXEAASA-N	0	0	457.118	3.070	40	30	in-vitro	JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)c(Cl)c2)cc1OC	ZINC000032507299	523886346	/nfs/dbraw/zinc/88/63/46/523886346.db2.gz	DBQWAPZYKRQMHR-XIRWQIPHSA-N	0	0	498.985	3.340	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2Cl)cc1OC	ZINC000032503774	523886880	/nfs/dbraw/zinc/88/68/80/523886880.db2.gz	LJTLLLMTNVCMBM-QSXARVNPSA-N	0	0	495.022	3.197	40	30		JGEBRN
COc1ccc(CCNC(=S)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1OC	ZINC000020151339	523973875	/nfs/dbraw/zinc/97/38/75/523973875.db2.gz	LINXLHDCPBJZMX-UHFFFAOYSA-N	0	0	493.589	3.361	40	30		JGEBRN
CN1C[C@@H](NS(=O)(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1	ZINC000020464334	524012745	/nfs/dbraw/zinc/01/27/45/524012745.db2.gz	PTJYNAAJNAHVBC-YJBOKZPZSA-N	0	0	493.467	3.231	40	30	biogenic,in-vitro	JGEBRN
COC(=O)[C@]12CN(Cc3ccccc3)C[C@](C#N)(C(=S)NC1=O)[C@@H]2c1ccc(Cl)cc1	ZINC000020624450	524020540	/nfs/dbraw/zinc/02/05/40/524020540.db2.gz	MEYFXNMFPWKJOQ-TZYHBYERSA-N	0	0	453.951	3.066	40	30		JGEBRN
COc1ccc(CNC(=O)CSc2nnc(NN=C(C)c3ccc(C)cc3)[nH]2)cc1OC	ZINC000020357352	524053175	/nfs/dbraw/zinc/05/31/75/524053175.db2.gz	HTPBAQSTRPPHQK-MFKUBSTISA-N	0	0	454.556	3.375	40	30		JGEBRN
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)CO	ZINC000003931014	525356300	/nfs/dbraw/zinc/35/63/00/525356300.db2.gz	OXPLANUPKBHPMS-ZXBNPROVSA-N	0	0	470.606	3.497	40	30	in-vitro	JGEBRN
N#CCN(S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F	ZINC000016545868	526471723	/nfs/dbraw/zinc/47/17/23/526471723.db2.gz	UHGLTUYIIRFKON-UHFFFAOYSA-N	0	0	476.404	3.438	40	30		JGEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	ZINC000032507281	527229211	/nfs/dbraw/zinc/22/92/11/527229211.db2.gz	MMIRCLGYRSOJOO-LHUFXSHWSA-N	0	0	456.923	3.462	40	30		JGEBRN
COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)cc1	ZINC000001090048	553906291	/nfs/dbraw/zinc/90/62/91/553906291.db2.gz	LODYUXWNAKWGAV-XCVQFEFZSA-N	0	0	451.478	3.397	40	30		JGEBRN
CCOc1cc(/C=C2/S/C(=N\C(C)=O)NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1	ZINC000006600661	554555465	/nfs/dbraw/zinc/55/54/65/554555465.db2.gz	YFMXHWMMJHHOPJ-XDHOZWIPSA-N	0	0	460.533	3.268	40	30		JGEBRN
C/C(CCc1ccc2c(c1)OCO2)=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccccc2F)S1	ZINC000013151479	555358788	/nfs/dbraw/zinc/35/87/88/555358788.db2.gz	UPRAQWFUJMSLDD-JMJNUIHMSA-N	0	0	456.499	3.479	40	30		JGEBRN
C=CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(OC)cc1	ZINC000013506282	555470790	/nfs/dbraw/zinc/47/07/90/555470790.db2.gz	PKDIUDZTSLXHFH-QFIPXVFZSA-N	0	0	455.580	3.301	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(OC)cc1	ZINC000010001431	555590362	/nfs/dbraw/zinc/59/03/62/555590362.db2.gz	FGCIVKCBKDHNNJ-UHFFFAOYSA-N	0	0	497.577	3.151	40	30		JGEBRN
CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc2n1c1ccccc1c(=O)n2CCCOC	ZINC000010266303	555664775	/nfs/dbraw/zinc/66/47/75/555664775.db2.gz	QJBKDDYPCARHFQ-UHFFFAOYSA-N	0	0	498.590	3.065	40	30		JGEBRN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)cc1	ZINC000020190581	555691706	/nfs/dbraw/zinc/69/17/06/555691706.db2.gz	BCBCZNKTXUNTIB-YHJVDBJQSA-N	0	0	459.564	3.302	40	30		JGEBRN
C#CCOc1c(I)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC	ZINC000020196475	555695841	/nfs/dbraw/zinc/69/58/41/555695841.db2.gz	BYHHSXIGPPGZGW-YDZHTSKRSA-N	0	0	480.302	3.453	40	30		JGEBRN
Cc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020309327	555766157	/nfs/dbraw/zinc/76/61/57/555766157.db2.gz	VOHXPHRGSWYOBF-HSZRJFAPSA-N	0	0	450.535	3.310	40	30		JGEBRN
CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1	ZINC000015223900	555886095	/nfs/dbraw/zinc/88/60/95/555886095.db2.gz	QKCUFPYSRVSYTI-KEBDBYFISA-N	0	0	472.386	3.091	40	30		JGEBRN
CCC(C)(C)n1nnnc1[C@@H](c1cccc(C#N)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000022931191	555984107	/nfs/dbraw/zinc/98/41/07/555984107.db2.gz	SAEZEAAUKBLMMT-XMMPIXPASA-N	0	0	473.581	3.326	40	30		JGEBRN
COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@@H]2NC(=O)c1ccc(C#N)cc1	ZINC000012531647	556001503	/nfs/dbraw/zinc/00/15/03/556001503.db2.gz	YAKDNQABCYGZOH-KCXKOMAXSA-N	0	0	455.599	3.167	40	30	biogenic,in-vitro	JGEBRN
COc1cccc(N2/C(=N/C(=O)c3ccc(Br)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000013041532	556246824	/nfs/dbraw/zinc/24/68/24/556246824.db2.gz	IGYDGGFRFQEQOF-NMQZXRHPSA-N	0	0	481.393	3.373	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	ZINC000032502937	556437701	/nfs/dbraw/zinc/43/77/01/556437701.db2.gz	ASSYFXWPSHPIPA-NZEUXEMISA-N	0	0	450.969	3.193	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	ZINC000032503686	556438028	/nfs/dbraw/zinc/43/80/28/556438028.db2.gz	RCYBXFOLLULJNG-LNQCCUSDSA-N	0	0	450.969	3.016	40	30		JGEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	ZINC000032506761	556440316	/nfs/dbraw/zinc/44/03/16/556440316.db2.gz	RJTGLWZWLXDOBU-ZWTLYLSISA-N	0	0	483.384	3.432	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	ZINC000032506784	556440535	/nfs/dbraw/zinc/44/05/35/556440535.db2.gz	SCIVFVAONKORJF-NZEUXEMISA-N	0	0	495.420	3.302	40	30		JGEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	ZINC000032507283	556440912	/nfs/dbraw/zinc/44/09/12/556440912.db2.gz	MMIRCLGYRSOJOO-ZKACAFABSA-N	0	0	456.923	3.462	40	30		JGEBRN
O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	ZINC000032507322	556440944	/nfs/dbraw/zinc/44/09/44/556440944.db2.gz	JZPAVKNICXWMDK-PKBLUPHSSA-N	0	0	452.960	3.319	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)c(Cl)c2)cc1OC	ZINC000032507298	556440969	/nfs/dbraw/zinc/44/09/69/556440969.db2.gz	DBQWAPZYKRQMHR-FQCZDGKXSA-N	0	0	498.985	3.340	40	30		JGEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	ZINC000032507482	556441572	/nfs/dbraw/zinc/44/15/72/556441572.db2.gz	OBBVGEPFUJGKLY-XWFMMPOZSA-N	0	0	456.923	3.462	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	ZINC000032508116	556442841	/nfs/dbraw/zinc/44/28/41/556442841.db2.gz	AKOOENCEJDPMFO-RQIDFLJBSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)cc1	ZINC000032508093	556442856	/nfs/dbraw/zinc/44/28/56/556442856.db2.gz	BFVFOJWQPXCROU-UGJKGHESSA-N	0	0	450.969	3.193	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	ZINC000032634552	556455635	/nfs/dbraw/zinc/45/56/35/556455635.db2.gz	DPLGAJXJFDLEHO-GFGLJSBJSA-N	0	0	481.393	3.130	40	30		JGEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	ZINC000032635386	556457114	/nfs/dbraw/zinc/45/71/14/556457114.db2.gz	IZMSXRCARWBMGF-OBVRQNTFSA-N	0	0	494.422	3.120	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000032639197	556457941	/nfs/dbraw/zinc/45/79/41/556457941.db2.gz	RKZQHZHJAAJKGD-ACDXOUECSA-N	0	0	486.493	3.266	40	30		JGEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	ZINC000032639283	556457994	/nfs/dbraw/zinc/45/79/94/556457994.db2.gz	XURLAJPPHXXHLZ-RNEAELQVSA-N	0	0	494.422	3.120	40	30		JGEBRN
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	ZINC000032639335	556458251	/nfs/dbraw/zinc/45/82/51/556458251.db2.gz	KLZRRHAZLHHEFY-WBWGMUNBSA-N	0	0	451.795	3.360	40	30		JGEBRN
CC(=O)OC[C@@]1(C(N)=O)O[C@]12CC[C@@H]1[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	ZINC000253504715	560037691	/nfs/dbraw/zinc/03/76/91/560037691.db2.gz	KQHBGQOKEXDCGL-YSQNEYPZSA-N	0	0	459.583	3.437	40	30	biogenic,in-vitro	JGEBRN
N#Cc1cccc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3Cc3ccccc3F)cc2)c1	ZINC000077353597	560046828	/nfs/dbraw/zinc/04/68/28/560046828.db2.gz	LHESUQXALJAIMF-ILBGXUMGSA-N	0	0	459.477	3.411	40	30	biogenic,in-vitro	JGEBRN
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(C)N=2	ZINC000059418499	569603412	/nfs/dbraw/zinc/60/34/12/569603412.db2.gz	SRRFRHLWXYGFQW-FOOJEKODSA-N	0	0	490.581	3.372	40	30		JGEBRN
COCc1cc(C)nc(N=NCc2cc(I)c(O)c(OC)c2)c1C#N	ZINC000059433708	569603754	/nfs/dbraw/zinc/60/37/54/569603754.db2.gz	UBWALTDTBZTTIF-DNTJNYDQSA-N	0	0	452.252	3.173	40	30		JGEBRN
COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)c([N+](=O)[O-])c1	ZINC000033772212	569634202	/nfs/dbraw/zinc/63/42/02/569634202.db2.gz	JDIPYXNHBPSGDV-QQNJPBSNSA-N	0	0	454.438	3.353	40	30		JGEBRN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1	ZINC000033834379	569636025	/nfs/dbraw/zinc/63/60/25/569636025.db2.gz	CKSSBJZTFUVEOX-PDXHDDNESA-N	0	0	471.550	3.278	40	30		JGEBRN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1	ZINC000033834378	569636066	/nfs/dbraw/zinc/63/60/66/569636066.db2.gz	CKSSBJZTFUVEOX-UPKQVVFYSA-N	0	0	471.550	3.278	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)NCc1ccccc1	ZINC000034881880	569668832	/nfs/dbraw/zinc/66/88/32/569668832.db2.gz	FWFZAMPMFGHKIA-UHFFFAOYSA-N	0	0	455.971	3.456	40	30		JGEBRN
COc1ccc(N2CCN(C(=O)CSc3nc4cc5c(cc4cc3C#N)OCO5)CC2)cc1	ZINC000035288684	569679532	/nfs/dbraw/zinc/67/95/32/569679532.db2.gz	HXJAVEWOOHWWFZ-UHFFFAOYSA-N	0	0	462.531	3.285	40	30		JGEBRN
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)ON5C(=O)CCC5=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	ZINC000070700277	569695777	/nfs/dbraw/zinc/69/57/77/569695777.db2.gz	ZORLAUXHJZVUJM-PWAYLVSMSA-N	0	0	458.555	3.290	40	30		JGEBRN
O=S(=O)(c1cc(/N=C/c2ccc3c(c2)OCO3)ccc1N1CCCCC1)N1CCOCC1	ZINC000100439358	569761192	/nfs/dbraw/zinc/76/11/92/569761192.db2.gz	OEWXCAYSZKAHRV-LFVJCYFKSA-N	0	0	457.552	3.177	40	30		JGEBRN
CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	ZINC000100975530	569778375	/nfs/dbraw/zinc/77/83/75/569778375.db2.gz	OVWSBZXMZHKXIH-QKDOTCOFSA-N	0	0	451.957	3.377	40	30		JGEBRN
NC(=O)c1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)ccc1O	ZINC000036617837	569778409	/nfs/dbraw/zinc/77/84/09/569778409.db2.gz	AIULSMLYHQRLLS-RPPGKUMJSA-N	0	0	493.317	3.425	40	30		JGEBRN
N#Cc1nc(/C=C/c2ccc([N+](=O)[O-])cc2)oc1N1CCN(C(=O)COc2ccccc2F)CC1	ZINC000036628826	569779175	/nfs/dbraw/zinc/77/91/75/569779175.db2.gz	UTRDTSFYTDQRGH-JXMROGBWSA-N	0	0	477.452	3.492	40	30		JGEBRN
COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)COc3ccccc3OC)CC2)o1	ZINC000036628920	569779288	/nfs/dbraw/zinc/77/92/88/569779288.db2.gz	FEWJEXVXPKCYEZ-VAWYXSNFSA-N	0	0	474.517	3.461	40	30		JGEBRN
CN(C)c1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101300039	569790279	/nfs/dbraw/zinc/79/02/79/569790279.db2.gz	FLCSWXISKYBUEA-RRQHQGNBSA-N	0	0	464.012	3.250	40	30		JGEBRN
CCN(CC)c1ccc(N2C(=NC(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301236	569790398	/nfs/dbraw/zinc/79/03/98/569790398.db2.gz	HIHXQSFDBAJMMG-LYZDYTFKSA-N	0	0	487.647	3.386	40	30		JGEBRN
COc1ccc(CCN2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101302729	569790621	/nfs/dbraw/zinc/79/06/21/569790621.db2.gz	DWTLTCLEKBLYSB-ZOSYWJFYSA-N	0	0	479.023	3.231	40	30		JGEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	ZINC000101303093	569790634	/nfs/dbraw/zinc/79/06/34/569790634.db2.gz	UZVKYBSOHSSEHN-PKBLUPHSSA-N	0	0	452.960	3.319	40	30		JGEBRN
COc1ccc(CCN2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101302742	569790640	/nfs/dbraw/zinc/79/06/40/569790640.db2.gz	MSUZHYJLTAYIIE-ZOSYWJFYSA-N	0	0	479.023	3.231	40	30		JGEBRN
COc1ccc(CCN2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101302704	569790647	/nfs/dbraw/zinc/79/06/47/569790647.db2.gz	GPLPJGVHGGDULY-ANUZPMASSA-N	0	0	450.626	3.305	40	30		JGEBRN
Cc1ccc(Cl)cc1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101303303	569790731	/nfs/dbraw/zinc/79/07/31/569790731.db2.gz	SFKMYBGYIVVGMS-SCQYRGFBSA-N	0	0	450.969	3.329	40	30		JGEBRN
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101303593	569790740	/nfs/dbraw/zinc/79/07/40/569790740.db2.gz	MPWLJLFZJRPWBM-IFLRXUOCSA-N	0	0	488.031	3.165	40	30		JGEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	ZINC000101307798	569791034	/nfs/dbraw/zinc/79/10/34/569791034.db2.gz	IQHKSAABRCNMRD-ZWTLYLSISA-N	0	0	483.384	3.432	40	30		JGEBRN
COc1cc(OC)c(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000101310070	569791419	/nfs/dbraw/zinc/79/14/19/569791419.db2.gz	HFIFIBHLVKRRLN-XJGHBGDUSA-N	0	0	466.968	3.272	40	30		JGEBRN
Cc1ccccc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101312042	569791687	/nfs/dbraw/zinc/79/16/87/569791687.db2.gz	PXSBQWQWNNWJJA-SCQYRGFBSA-N	0	0	450.969	3.329	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	ZINC000101312684	569791749	/nfs/dbraw/zinc/79/17/49/569791749.db2.gz	GPODEMYBPBTXAZ-DGJSXLQFSA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	ZINC000101312693	569791772	/nfs/dbraw/zinc/79/17/72/569791772.db2.gz	TUYODKAIGFZVFO-PFXHXHRVSA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	ZINC000101312662	569791781	/nfs/dbraw/zinc/79/17/81/569791781.db2.gz	GKZRPZNTOJMUIO-PPFPCCQSSA-N	0	0	496.994	3.038	40	30		JGEBRN
COc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101313416	569792004	/nfs/dbraw/zinc/79/20/04/569792004.db2.gz	UTBUZTPTUSCHSW-QNWGQDPCSA-N	0	0	466.968	3.029	40	30		JGEBRN
COc1cccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101313490	569792209	/nfs/dbraw/zinc/79/22/09/569792209.db2.gz	XNOLVCAAKMVUML-LNQCCUSDSA-N	0	0	450.969	3.193	40	30		JGEBRN
CCc1cccc(CC)c1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101317233	569792988	/nfs/dbraw/zinc/79/29/88/569792988.db2.gz	VJBIWUZSARRDRH-NSICZTLYSA-N	0	0	495.667	3.328	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101318765	569793127	/nfs/dbraw/zinc/79/31/27/569793127.db2.gz	GZKXMAILEBKOEM-UGJKGHESSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101318738	569793185	/nfs/dbraw/zinc/79/31/85/569793185.db2.gz	OLXXKRDPYWYTBY-UGJKGHESSA-N	0	0	466.968	3.029	40	30		JGEBRN
COc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101318736	569793204	/nfs/dbraw/zinc/79/32/04/569793204.db2.gz	OLXXKRDPYWYTBY-LNQCCUSDSA-N	0	0	466.968	3.029	40	30		JGEBRN
COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1c2ccccc2N(C)C1=O	ZINC000102950621	569829781	/nfs/dbraw/zinc/82/97/81/569829781.db2.gz	ICTFUWMQXIXSFP-DARPEHSRSA-N	0	0	481.490	3.197	40	30		JGEBRN
Cc1ccc2c(c1)SC(=C1C=CC(=NN=C(C#N)C(=O)Nc3ccc(S(N)(=O)=O)cc3)C=C1)N2	ZINC000102949724	569829833	/nfs/dbraw/zinc/82/98/33/569829833.db2.gz	NAUHFMZFQKYBIN-HGRBIPHXSA-N	0	0	490.570	3.457	40	30		JGEBRN
Cc1cccc(C)c1-n1c(=O)/c(=C\c2ccc(OC(F)F)cc2)s/c1=C(/C#N)C(=O)NC(C)C	ZINC000103369894	569834846	/nfs/dbraw/zinc/83/48/46/569834846.db2.gz	IXPMKOSBNKUGPM-MJBHKSGXSA-N	0	0	483.540	3.145	40	30		JGEBRN
COc1ccc(/C(=N/NC(=S)NN)[C@H](c2ccc(OC)cc2)[C@@H]2c3ccccc3OC2=O)cc1	ZINC000104293646	569844823	/nfs/dbraw/zinc/84/48/23/569844823.db2.gz	FAEGECRBIMIFGK-ZPAMPCDESA-N	0	0	476.558	3.232	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1	ZINC000107577051	569856625	/nfs/dbraw/zinc/85/66/25/569856625.db2.gz	QIZRPQREWLPOFW-UHFFFAOYSA-N	0	0	479.562	3.220	40	30		JGEBRN
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1OCC#N	ZINC000108042105	569858419	/nfs/dbraw/zinc/85/84/19/569858419.db2.gz	IFIFEIKWQVMPMH-DHDCSXOGSA-N	0	0	459.842	3.114	40	30		JGEBRN
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(F)cc1	ZINC000108101416	569858620	/nfs/dbraw/zinc/85/86/20/569858620.db2.gz	ZXOFCZGKSSWVBI-UHFFFAOYSA-N	0	0	469.542	3.315	40	30		JGEBRN
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OCC#N	ZINC000108981737	569860107	/nfs/dbraw/zinc/86/01/07/569860107.db2.gz	ZTGMHCHUMDNODL-PDGQHHTCSA-N	0	0	465.462	3.189	40	30		JGEBRN
CC1=C[C@H]2[C@@H]3C[C@@H](C)[C@@]4(OCO[C@]45COCO5)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CC(C=O)=C(O)C=C12	ZINC000118913842	569862930	/nfs/dbraw/zinc/86/29/30/569862930.db2.gz	WKLPTHVGGWUGJV-JLQSSROGSA-N	0	0	458.551	3.397	40	30		JGEBRN
CC1=C[C@H]2[C@@H]3C[C@H](C)[C@@]4(OCO[C@]45COCO5)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)CC(C=O)=C(O)C=C12	ZINC000118913841	569862943	/nfs/dbraw/zinc/86/29/43/569862943.db2.gz	WKLPTHVGGWUGJV-IMMWTFCSSA-N	0	0	458.551	3.397	40	30		JGEBRN
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918549	569863372	/nfs/dbraw/zinc/86/33/72/569863372.db2.gz	SIRRXTGEADRPMY-YEHWDRDESA-N	0	0	495.664	3.471	40	30		JGEBRN
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1	ZINC000137476228	569865016	/nfs/dbraw/zinc/86/50/16/569865016.db2.gz	NLTZKKWSLMIBDE-YMPJLZLPSA-N	0	0	487.549	3.364	40	30		JGEBRN
C=CCSc1nnc(NC(=O)CSc2nnc([N-][NH+]=C(C)c3ccc(N)cc3)[nH]2)s1	ZINC000138154171	569865754	/nfs/dbraw/zinc/86/57/54/569865754.db2.gz	GNFQOGYBGMZBHI-UFFVCSGVSA-N	0	0	461.602	3.083	40	30		JGEBRN
NC(=S)N/N=C/c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)o1	ZINC000217038778	569879866	/nfs/dbraw/zinc/87/98/66/569879866.db2.gz	RSJOSLDHUYKMBE-FSJBWODESA-N	0	0	462.984	3.491	40	30		JGEBRN
C=CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000222719678	569889509	/nfs/dbraw/zinc/88/95/09/569889509.db2.gz	SGUVIXJLQZTKFK-NRFANRHFSA-N	0	0	483.634	3.123	40	30		JGEBRN
C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)s1	ZINC000222815073	569891815	/nfs/dbraw/zinc/89/18/15/569891815.db2.gz	VFVVNAGWXYTZII-UHFFFAOYSA-N	0	0	456.590	3.136	40	30		JGEBRN
C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)s1	ZINC000224301714	569939757	/nfs/dbraw/zinc/93/97/57/569939757.db2.gz	FRUOJOHLBZNYLH-UHFFFAOYSA-N	0	0	452.627	3.305	40	30		JGEBRN
C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	ZINC000408595428	569966231	/nfs/dbraw/zinc/96/62/31/569966231.db2.gz	IRLMOKMBSYMDDK-HXUWFJFHSA-N	0	0	499.568	3.114	40	30		JGEBRN
C=CCSc1nnc(NC(=O)CN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)s1	ZINC000224991889	569967756	/nfs/dbraw/zinc/96/77/56/569967756.db2.gz	DNAPCYDQPSJPSG-UHFFFAOYSA-N	0	0	452.505	3.240	40	30		JGEBRN
C=CCSc1nnc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)s1	ZINC000225277192	569987725	/nfs/dbraw/zinc/98/77/25/569987725.db2.gz	OIIXSKDBWGBDAE-CYBMUJFWSA-N	0	0	460.990	3.025	40	30		JGEBRN
CC(=O)Nc1ccc(C(C)N=Nc2nc3nonc3nc2Nc2ccc(Br)cc2)cc1	ZINC000408720969	570026670	/nfs/dbraw/zinc/02/66/70/570026670.db2.gz	HOCUFCCAFFWEED-KBKYJPHKSA-N	0	0	481.314	3.157	40	30		JGEBRN
CCOC(=O)COc1c(Br)cc(C=NN2C(=S)N=NC2CC)cc1OCC	ZINC000408879991	570062537	/nfs/dbraw/zinc/06/25/37/570062537.db2.gz	IBNPGDDVUZVHSZ-DJKKODMXSA-N	0	0	457.350	3.115	40	30		JGEBRN
C=CCOc1c(I)cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC	ZINC000408881029	570062847	/nfs/dbraw/zinc/06/28/47/570062847.db2.gz	LTQMYEAPTCINBI-UDWIEESQSA-N	0	0	486.331	3.485	40	30		JGEBRN
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)cc2)cc1	ZINC000408887013	570064674	/nfs/dbraw/zinc/06/46/74/570064674.db2.gz	LDQFUFJCLXQJFH-WSDLNYQXSA-N	0	0	455.452	3.162	40	30		JGEBRN
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)C(=O)NC1=S	ZINC000408902934	570069614	/nfs/dbraw/zinc/06/96/14/570069614.db2.gz	SLAGDZRBBIXALT-MHWRWJLKSA-N	0	0	473.913	3.309	40	30		JGEBRN
CC/N=C1/S/C(=C/c2ccc(OCC(=O)OC)c(I)c2)C(=O)N1CC	ZINC000408929567	570079377	/nfs/dbraw/zinc/07/93/77/570079377.db2.gz	KZEXTHUTSBCFAK-DJGRXSLVSA-N	0	0	474.320	3.155	40	30		JGEBRN
CCOCCN1C(=O)/C(=C/c2ccc(OCC(N)=O)c(OC)c2)S/C1=N/c1ccccc1	ZINC000408930639	570079858	/nfs/dbraw/zinc/07/98/58/570079858.db2.gz	ZXNQGBNESXMRMU-QJYUKRAPSA-N	0	0	455.536	3.200	40	30		JGEBRN
C[C@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2c3ccccc3N(C)C2=O)[C@@H](C)C1	ZINC000253570288	570103835	/nfs/dbraw/zinc/10/38/35/570103835.db2.gz	NKISKKAEVSXVPX-DIRIYQSJSA-N	0	0	471.539	3.197	40	30		JGEBRN
CCOC(=O)COc1ccccc1/C=C1\SC(NC(=O)c2ccccc2)=C(C(=O)OCC)C1=O	ZINC000409053623	570110753	/nfs/dbraw/zinc/11/07/53/570110753.db2.gz	NRDZACZUQCYYDN-RGEXLXHISA-N	0	0	481.526	3.490	40	30		JGEBRN
COc1cc(C=NN2C(=S)N=NC2c2ccccc2)cc(I)c1O	ZINC000409058079	570112840	/nfs/dbraw/zinc/11/28/40/570112840.db2.gz	SIAVLEKTKDWKIS-GIJQJNRQSA-N	0	0	452.277	3.435	40	30		JGEBRN
COC(=O)COc1cc(Br)c(C=NN2C(=S)N=NC2c2ccccc2)cc1OC	ZINC000409061646	570114535	/nfs/dbraw/zinc/11/45/35/570114535.db2.gz	YXPLHNHYLSURLX-UFFVCSGVSA-N	0	0	477.340	3.439	40	30		JGEBRN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	ZINC000409126570	570138158	/nfs/dbraw/zinc/13/81/58/570138158.db2.gz	CSLNLUBFEDAOAK-UHFFFAOYSA-N	0	0	456.351	3.314	40	30		JGEBRN
CCOc1c(Br)cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	ZINC000409135522	570142134	/nfs/dbraw/zinc/14/21/34/570142134.db2.gz	YWZMVGMZPLSCCG-OAHLLOKOSA-N	0	0	452.301	3.321	40	30		JGEBRN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1	ZINC000409140068	570144070	/nfs/dbraw/zinc/14/40/70/570144070.db2.gz	CQADFANNTCOTFL-UHFFFAOYSA-N	0	0	479.558	3.445	40	30		JGEBRN
CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)c(Br)cc1OC	ZINC000409140639	570144435	/nfs/dbraw/zinc/14/44/35/570144435.db2.gz	HEDWKRITMNNQFS-INIZCTEOSA-N	0	0	452.301	3.321	40	30		JGEBRN
COc1ccc(OC)c(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)c1	ZINC000409160946	570152025	/nfs/dbraw/zinc/15/20/25/570152025.db2.gz	YMSHGJPCVOWXHI-LPCFMYKTSA-N	0	0	467.547	3.410	40	30		JGEBRN
C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(=O)CC)[C@H]2c1cc2c(c(OC)c1)OCO2	ZINC000261365635	570169177	/nfs/dbraw/zinc/16/91/77/570169177.db2.gz	UIZQDYWQRACTHZ-HSZRJFAPSA-O	0	0	479.538	3.456	40	30		JGEBRN
C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1cc2c(c(OC)c1)OCO2	ZINC000261365636	570169266	/nfs/dbraw/zinc/16/92/66/570169266.db2.gz	UIZQDYWQRACTHZ-QHCPKHFHSA-O	0	0	479.538	3.456	40	30		JGEBRN
C#CCOc1c(CC=C)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC	ZINC000409230258	570177570	/nfs/dbraw/zinc/17/75/70/570177570.db2.gz	XUQQXLXJKCKNQG-RCCKNPSSSA-N	0	0	489.528	3.366	40	30		JGEBRN
C#CCOc1ccc2ccccc2c1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2OC)C1=O	ZINC000409241776	570182269	/nfs/dbraw/zinc/18/22/69/570182269.db2.gz	UTCQNQZDHQMRRE-RCCKNPSSSA-N	0	0	455.470	3.392	40	30		JGEBRN
C#CCOc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1I	ZINC000409253571	570186572	/nfs/dbraw/zinc/18/65/72/570186572.db2.gz	ZVMSHLDFEIKPSG-SFQUDFHCSA-N	0	0	458.255	3.396	40	30		JGEBRN
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OC)c1OCc1ccc(F)cc1	ZINC000408547843	570193914	/nfs/dbraw/zinc/19/39/14/570193914.db2.gz	AFICHAUQNCGZHQ-YBFXNURJSA-N	0	0	454.454	3.208	40	30		JGEBRN
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(N)=O)c1	ZINC000409296479	570195481	/nfs/dbraw/zinc/19/54/81/570195481.db2.gz	HQTSKDZOKRULSA-UHFFFAOYSA-N	0	0	457.328	3.203	40	30		JGEBRN
COC(=O)[C@@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	ZINC000409299766	570196394	/nfs/dbraw/zinc/19/63/94/570196394.db2.gz	RWMOLXGQMISAJE-LLVKDONJSA-N	0	0	489.282	3.198	40	30		JGEBRN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(N)=O	ZINC000409300360	570196596	/nfs/dbraw/zinc/19/65/96/570196596.db2.gz	YPHHKSVGTJKFHS-UHFFFAOYSA-N	0	0	493.745	3.130	40	30		JGEBRN
CCOC(=O)COc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	ZINC000409303382	570197417	/nfs/dbraw/zinc/19/74/17/570197417.db2.gz	HEMBABTWRMKNIC-UHFFFAOYSA-N	0	0	489.282	3.200	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(N(C)C)cc1	ZINC000004761107	194395903	/nfs/dbraw/zinc/39/59/03/194395903.db2.gz	ZJRYYEYHYBXSAF-POCHDABASA-N	0	0	484.593	3.334	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)cc1OC	ZINC000004765997	194397217	/nfs/dbraw/zinc/39/72/17/194397217.db2.gz	UREYGGMYDYSRCB-DRWCTHJISA-N	0	0	457.523	3.268	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(OC)c1OC	ZINC000004767419	194398148	/nfs/dbraw/zinc/39/81/48/194398148.db2.gz	UGLSUCKRRFVCHF-YHBQJITHSA-N	0	0	457.523	3.268	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)c(OC)c1OC	ZINC000004787387	194399019	/nfs/dbraw/zinc/39/90/19/194399019.db2.gz	UPFNEZNYTXQDJX-CFSSXQINSA-N	0	0	487.549	3.277	40	30		JGEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@]12c1ccccc1N(CC)C2=O	ZINC000009926776	195024783	/nfs/dbraw/zinc/02/47/83/195024783.db2.gz	TXIFPNXSCNIPEV-JYRCXFKTSA-N	0	0	488.540	3.464	40	30		JGEBRN
Ic1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1	ZINC000059502978	195408260	/nfs/dbraw/zinc/40/82/60/195408260.db2.gz	PQPYBAXWIOLSCD-DEDYPNTBSA-N	0	0	463.327	3.123	40	30		JGEBRN
CCOc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)cc(I)c1OCC	ZINC000059596894	195410799	/nfs/dbraw/zinc/41/07/99/195410799.db2.gz	ROXBPBHXOGBYAD-JYRVWZFOSA-N	0	0	460.293	3.195	40	30		JGEBRN
CCOC(=O)c1nn(-c2ccccc2)cc1[C@H]1NC(=O)[C@@H](C#N)C(=S)N1c1ccc(C)cc1	ZINC000096306023	130056049	/nfs/dbraw/zinc/05/60/49/130056049.db2.gz	PIEOWIZSAUQJDB-NQIIRXRSSA-N	0	0	459.531	3.460	40	30		JGEBRN
Cc1cccc(Cn2c(NN=Cc3c(F)cccc3Cl)nc3c2c(=O)n(C)c(=O)n3C)c1	ZINC000096306655	130057329	/nfs/dbraw/zinc/05/73/29/130057329.db2.gz	RRKBZIADPQRFCV-OPEKNORGSA-N	0	0	454.893	3.029	40	30		JGEBRN
Cc1ccc(C)c(Cn2c(N=NCc3ccc(Cl)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1	ZINC000096306624	130057344	/nfs/dbraw/zinc/05/73/44/130057344.db2.gz	TZSMHTNGRUBRJS-BRJLIKDPSA-N	0	0	450.930	3.198	40	30		JGEBRN
C/C(=N/NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)c1cccc(Br)c1	ZINC000033371155	518450993	/nfs/dbraw/zinc/45/09/93/518450993.db2.gz	PGFRPXBPQGNLQJ-NDENLUEZSA-N	0	0	455.403	3.410	40	30		JGEBRN
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(CO)C[C@]1(O)C(=O)C(C)=C[C@H]14)O2	ZINC000013604361	518647301	/nfs/dbraw/zinc/64/73/01/518647301.db2.gz	FFKXTXJQZGIKQZ-WAGMVDSNSA-N	0	0	464.558	3.237	40	30		JGEBRN
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1	ZINC000002059816	519019406	/nfs/dbraw/zinc/01/94/06/519019406.db2.gz	BKJVLZYRJLLFER-ODFZLOHPSA-N	0	0	460.555	3.363	40	30		JGEBRN
C=CCc1cccc(C=NNc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)[nH]2)c1O	ZINC000020161196	519141727	/nfs/dbraw/zinc/14/17/27/519141727.db2.gz	RJXPHDQGQQBDAD-LSHDLFTRSA-N	0	0	452.496	3.144	40	30		JGEBRN
C=CCn1c(=S)n(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1-c1cccnc1	ZINC000020528688	519166473	/nfs/dbraw/zinc/16/64/73/519166473.db2.gz	HMGWGIVMYJGKOT-UHFFFAOYSA-N	0	0	450.568	3.166	40	30		JGEBRN
CCC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccc(OC(F)F)cc1	ZINC000033538905	520177397	/nfs/dbraw/zinc/17/73/97/520177397.db2.gz	HIIBKRJRGCPWND-QJOMJCCJSA-N	0	0	484.481	3.443	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	ZINC000020561131	520208460	/nfs/dbraw/zinc/20/84/60/520208460.db2.gz	INXFHOLYOCHHAN-YHJVDBJQSA-N	0	0	456.495	3.469	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC	ZINC000020561024	520208639	/nfs/dbraw/zinc/20/86/39/520208639.db2.gz	BNUXFNHTTFDCHM-YHJVDBJQSA-N	0	0	487.549	3.279	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1OC	ZINC000020561036	520209009	/nfs/dbraw/zinc/20/90/09/520209009.db2.gz	VZPWBHZLDXJJGH-JBZDTAIVSA-N	0	0	457.523	3.270	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)ccc1OC	ZINC000020561175	520209072	/nfs/dbraw/zinc/20/90/72/520209072.db2.gz	MDYWTHSTWBMXGU-JBZDTAIVSA-N	0	0	457.523	3.270	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1OC	ZINC000033834274	520210156	/nfs/dbraw/zinc/21/01/56/520210156.db2.gz	ZIHPUMJJFHGKEO-ORPRQENYSA-N	0	0	457.523	3.270	40	30		JGEBRN
CCOC(=O)C1=Nc2nnnn2[C@@H](c2cc(OC)ccc2OC)C1C(=O)c1ccc(Cl)cc1	ZINC000015105906	520472518	/nfs/dbraw/zinc/47/25/18/520472518.db2.gz	ILZMELXQMPHIFF-IBGZPJMESA-N	0	0	469.885	3.059	40	30		JGEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC(C)=O)c(OCC)c1	ZINC000009672823	520501212	/nfs/dbraw/zinc/50/12/12/520501212.db2.gz	CJRAROXHSWAHEL-XOJPMGEXSA-N	0	0	485.533	3.187	40	30		JGEBRN
CCOc1cc(Br)c(Br)c(/C=N/CCCN2CCOCC2)c1O	ZINC000016688120	520648710	/nfs/dbraw/zinc/64/87/10/520648710.db2.gz	VHTZMEAQHXWTGM-YBFXNURJSA-N	0	0	450.171	3.457	40	30		JGEBRN
CCOc1cc(N2/C(=N\C(=O)CC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc(Br)c1OCC	ZINC000016741047	520748147	/nfs/dbraw/zinc/74/81/47/520748147.db2.gz	BOZDIVQKCYPLJO-ATLBSJNBSA-N	0	0	491.429	3.258	40	30		JGEBRN
COc1cc(CN=Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])ccc1OCc1ccc(F)cc1	ZINC000009425382	521991855	/nfs/dbraw/zinc/99/18/55/521991855.db2.gz	KBEWSQFEOGBPST-WYMPLXKRSA-N	0	0	474.470	3.415	40	30		JGEBRN
COCC/N=c1\scc(-c2ccc3c(c2)OCCO3)n1/N=C/c1cc(OC)c(OC)c(OC)c1	ZINC000020791150	522831080	/nfs/dbraw/zinc/83/10/80/522831080.db2.gz	AMQXCWZVUZCADF-SOKIJLDJSA-N	0	0	485.562	3.443	40	30		JGEBRN
COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccccc3)n(-c3ccccc3)c2=O)cc1OC	ZINC000016779076	523460270	/nfs/dbraw/zinc/46/02/70/523460270.db2.gz	LSPKATOILAFFAG-DKFKOEPCSA-N	0	0	483.549	3.058	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(F)c2)cc1	ZINC000032507468	523886845	/nfs/dbraw/zinc/88/68/45/523886845.db2.gz	JVAUAXNGUNAKIB-OLRZEJHZSA-N	0	0	468.959	3.332	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC)c(Cl)c2)cc1	ZINC000032507652	523887152	/nfs/dbraw/zinc/88/71/52/523887152.db2.gz	PYNFCTIUHGNVAP-FYSZDROOSA-N	0	0	480.995	3.201	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(OC)cc1	ZINC000004763617	523943513	/nfs/dbraw/zinc/94/35/13/523943513.db2.gz	DVQVKZAYPXBBLE-GNSUPJDDSA-N	0	0	471.550	3.276	40	30		JGEBRN
Cc1ccc(C)c(Nc2nc(N=NCc3ccc(N4CCOCC4)cc3)nc(N3CCOCC3)n2)c1	ZINC000006244715	524161185	/nfs/dbraw/zinc/16/11/85/524161185.db2.gz	DCAUVXZBNGLNIO-OVVQPSECSA-N	0	0	488.596	3.351	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	ZINC000032505009	524377009	/nfs/dbraw/zinc/37/70/09/524377009.db2.gz	BNLBJJAIDSRKRC-RQIDFLJBSA-N	0	0	495.420	3.302	40	30		JGEBRN
O=S(=O)(OCCN(CCOS(=O)(=O)c1ccccc1)c1ccccc1)c1ccccc1	ZINC000001702702	527260561	/nfs/dbraw/zinc/26/05/61/527260561.db2.gz	LIHAQKCOFFGMNW-UHFFFAOYSA-N	0	0	461.561	3.304	40	30		JGEBRN
COC(=O)c1ccc(NC(=O)/C=C2/S/C(=N\Cc3cccnc3)N(Cc3cccnc3)C2=O)cc1	ZINC000102612736	536738850	/nfs/dbraw/zinc/73/88/50/536738850.db2.gz	GIHMGYWJLQFMNK-IYKHBUNCSA-N	0	0	487.541	3.417	40	30		JGEBRN
Cc1ccc(S(=O)(=O)NN=C2C(C)(C)C(=NNS(=O)(=O)c3ccc(C)cc3)C2(C)C)cc1	ZINC000001710084	553984241	/nfs/dbraw/zinc/98/42/41/553984241.db2.gz	PZEZLHYMDDWCEC-UHFFFAOYSA-N	0	0	476.624	3.338	40	30		JGEBRN
CCOc1c(I)cc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC	ZINC000002807752	554357876	/nfs/dbraw/zinc/35/78/76/554357876.db2.gz	BWAKQOVJGNOQGW-WOJGMQOQSA-N	0	0	460.293	3.011	40	30		JGEBRN
CC(C)NC(=O)C(C#N)=NNc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1	ZINC000013145997	555344048	/nfs/dbraw/zinc/34/40/48/555344048.db2.gz	NKDLVBLCEGHYLO-YZSQISJMSA-N	0	0	453.446	3.322	40	30		JGEBRN
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OC)c1	ZINC000019858548	555519200	/nfs/dbraw/zinc/51/92/00/555519200.db2.gz	QPMHNDBVAUWGJQ-OREJSRFESA-N	0	0	483.542	3.396	40	30		JGEBRN
CC(=NNc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)[nH]1)c1ccc([N+](=O)[O-])cc1	ZINC000020159906	555676979	/nfs/dbraw/zinc/67/69/79/555676979.db2.gz	WAEKMZJVQDOXDU-FSJBWODESA-N	0	0	469.483	3.051	40	30		JGEBRN
CCOc1cc(/C=N/n2cnnc2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1	ZINC000020175727	555681677	/nfs/dbraw/zinc/68/16/77/555681677.db2.gz	HVTWHMATUFAYLQ-LSHDLFTRSA-N	0	0	465.329	3.398	40	30		JGEBRN
COc1ccc(CN/N=C/c2cc(I)c(OC)c(OC)c2)cc1OC	ZINC000020195770	555695561	/nfs/dbraw/zinc/69/55/61/555695561.db2.gz	FHHCWQAKCREFHU-SRZZPIQSSA-N	0	0	456.280	3.449	40	30		JGEBRN
COc1cc(C=NNc2nnc(SCC(=O)Nc3ccccc3F)[nH]2)ccc1OCn1cccn1	ZINC000020228717	555719022	/nfs/dbraw/zinc/71/90/22/555719022.db2.gz	OZAGGJMLRUTUEO-WYMPLXKRSA-N	0	0	496.528	3.362	40	30		JGEBRN
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OC	ZINC000014257359	555756855	/nfs/dbraw/zinc/75/68/55/555756855.db2.gz	YJDQDAVOEYEDRL-GOOXQAOHSA-N	0	0	490.581	3.372	40	30		JGEBRN
C=CCn1c2nnc(SCC(=O)Nc3ccc4c(c3)OCCCO4)n2c2ccccc2c1=O	ZINC000012427238	555979208	/nfs/dbraw/zinc/97/92/08/555979208.db2.gz	CBQRXPWUDKCPQD-UHFFFAOYSA-N	0	0	463.519	3.122	40	30		JGEBRN
Cc1ncc(CO)c(CN=Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])c1O	ZINC000025388372	556211474	/nfs/dbraw/zinc/21/14/74/556211474.db2.gz	PCUVDBISTCLDSF-AUEPDCJTSA-N	0	0	491.913	3.396	40	30		JGEBRN
C=CCNC(=O)N(CCCC[C@@H](NC(C)=O)C(=O)NCc1ccccc1)Cc1ccccc1	ZINC000017212672	556242218	/nfs/dbraw/zinc/24/22/18/556242218.db2.gz	MNSIYGIZHFFCKM-XMMPIXPASA-N	0	0	450.583	3.376	40	30		JGEBRN
Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc(C[C@H](O)N2CCOCC2)cc1	ZINC000032099458	556415931	/nfs/dbraw/zinc/41/59/31/556415931.db2.gz	DMMPZNUAPGTSCK-BATDETSNSA-N	0	0	455.518	3.317	40	30		JGEBRN
C=CCOc1c(I)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1OCC	ZINC000032111748	556420463	/nfs/dbraw/zinc/42/04/63/556420463.db2.gz	LHTMBSXKOMAEHQ-NTEUORMPSA-N	0	0	472.304	3.361	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)cc1	ZINC000032502903	556437399	/nfs/dbraw/zinc/43/73/99/556437399.db2.gz	BWGDSAMLZBGTDF-SCQYRGFBSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(CCN3CCOCC3)C4)C2=O)cc1OC	ZINC000032502133	556437476	/nfs/dbraw/zinc/43/74/76/556437476.db2.gz	PMEZLCPUPCMGHF-QRVIBDJDSA-N	0	0	466.534	3.113	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	ZINC000032503682	556437774	/nfs/dbraw/zinc/43/77/74/556437774.db2.gz	RCYBXFOLLULJNG-SCQYRGFBSA-N	0	0	450.969	3.016	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	ZINC000032504058	556438342	/nfs/dbraw/zinc/43/83/42/556438342.db2.gz	WYVSPVJANSXTQW-FYSZDROOSA-N	0	0	464.996	3.188	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	ZINC000032503970	556438352	/nfs/dbraw/zinc/43/83/52/556438352.db2.gz	GQMYEGJWDDDTMU-UGJKGHESSA-N	0	0	450.969	3.016	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC	ZINC000032504939	556438962	/nfs/dbraw/zinc/43/89/62/556438962.db2.gz	SORMNAHCMQAGAZ-FCKOFNPBSA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	ZINC000032505003	556439202	/nfs/dbraw/zinc/43/92/02/556439202.db2.gz	BNLBJJAIDSRKRC-NZEUXEMISA-N	0	0	495.420	3.302	40	30		JGEBRN
O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	ZINC000032505557	556439419	/nfs/dbraw/zinc/43/94/19/556439419.db2.gz	LYQKNAMJYVJPPC-ZKACAFABSA-N	0	0	456.923	3.462	40	30		JGEBRN
COc1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	ZINC000032506960	556440529	/nfs/dbraw/zinc/44/05/29/556440529.db2.gz	SRGRMKZHXPVUKU-GSMFSZRYSA-N	0	0	452.598	3.276	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	ZINC000032506790	556440609	/nfs/dbraw/zinc/44/06/09/556440609.db2.gz	SCIVFVAONKORJF-RQIDFLJBSA-N	0	0	495.420	3.302	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)c(Cl)c2)cc1OC	ZINC000032507297	556440865	/nfs/dbraw/zinc/44/08/65/556440865.db2.gz	DBQWAPZYKRQMHR-WGICHRRSSA-N	0	0	498.985	3.340	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	ZINC000032507296	556440879	/nfs/dbraw/zinc/44/08/79/556440879.db2.gz	XBYGCJWZGNTZMZ-VLWKVARASA-N	0	0	468.959	3.332	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	ZINC000032634554	556455621	/nfs/dbraw/zinc/45/56/21/556455621.db2.gz	DPLGAJXJFDLEHO-JROKQLJMSA-N	0	0	481.393	3.130	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	ZINC000032634636	556455874	/nfs/dbraw/zinc/45/58/74/556455874.db2.gz	WFPVJNDJARIEFR-MRFKTNQMSA-N	0	0	470.494	3.386	40	30		JGEBRN
COc1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)c([N+](=O)[O-])cc1OCc1ccccc1	ZINC000008721551	569598543	/nfs/dbraw/zinc/59/85/43/569598543.db2.gz	LBBPSGUXEHTMSN-ZMFRSBBQSA-N	0	0	482.472	3.394	40	30		JGEBRN
O=C(OCCN(/N=C/c1ccc([N+](=O)[O-])cc1)C1=NS(=O)(=O)c2ccccc21)c1ccccc1	ZINC000059488045	569605485	/nfs/dbraw/zinc/60/54/85/569605485.db2.gz	DCTCYFHSBWNMMB-LFVJCYFKSA-N	0	0	478.486	3.237	40	30		JGEBRN
CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2cccs2)C1	ZINC000059488756	569605590	/nfs/dbraw/zinc/60/55/90/569605590.db2.gz	FRQQFPOGDRVCPB-SITPEIFSSA-N	0	0	493.611	3.371	40	30		JGEBRN
C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2c3ccccc3NC2=O)[C@H](C)C1	ZINC000059489834	569605861	/nfs/dbraw/zinc/60/58/61/569605861.db2.gz	GDIIWILYFHGWSA-ZIAGYGMSSA-N	0	0	457.512	3.172	40	30		JGEBRN
C[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2c3ccccc3N(C)C2=O)[C@@H]1C	ZINC000059489862	569605891	/nfs/dbraw/zinc/60/58/91/569605891.db2.gz	QCNYBXFGGUDJEC-CPRDUDROSA-N	0	0	471.539	3.197	40	30		JGEBRN
Cc1nnc(SCc2ccccc2)n1/N=C/c1cc([N+](=O)[O-])ccc1N1CCN(C)CC1	ZINC000059489972	569606048	/nfs/dbraw/zinc/60/60/48/569606048.db2.gz	CQVUELPKHIXIJP-HZHRSRAPSA-N	0	0	451.556	3.421	40	30		JGEBRN
COc1ccc(CN=Nc2ncc(F)c(N3CCOCC3)n2)cc1Oc1nc(Cl)ncc1F	ZINC000033525255	569627284	/nfs/dbraw/zinc/62/72/84/569627284.db2.gz	ZNTSOGCSHKRWFG-WMDMUMDLSA-N	0	0	477.859	3.282	40	30		JGEBRN
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	ZINC000033667785	569630456	/nfs/dbraw/zinc/63/04/56/569630456.db2.gz	YGQBQBCJXQLTSD-OAHLLOKOSA-N	0	0	486.623	3.388	40	30		JGEBRN
CCC(=O)Oc1ccc(C=Nn2cnnc2N=NCc2ccc(OC(=O)CC)c(OC)c2)cc1OC	ZINC000033721792	569632043	/nfs/dbraw/zinc/63/20/43/569632043.db2.gz	BUBLEILKMNWCEF-POPOVHIPSA-N	0	0	494.508	3.254	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1F	ZINC000033762708	569633965	/nfs/dbraw/zinc/63/39/65/569633965.db2.gz	BIUBCUKYKKSHRO-UHFFFAOYSA-N	0	0	455.515	3.273	40	30		JGEBRN
COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)c([N+](=O)[O-])c1	ZINC000033772213	569634143	/nfs/dbraw/zinc/63/41/43/569634143.db2.gz	JDIPYXNHBPSGDV-FGEXJBCWSA-N	0	0	454.438	3.353	40	30		JGEBRN
COc1cccc(C(=O)[C@H]2[C@@H](c3ccncc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N32)c1	ZINC000033821873	569635692	/nfs/dbraw/zinc/63/56/92/569635692.db2.gz	DARMLEKYZGGPMD-UDFVPUEDSA-N	0	0	450.498	3.336	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C	ZINC000034857048	569667462	/nfs/dbraw/zinc/66/74/62/569667462.db2.gz	WSKWSQUJRUZILU-APWZRJJASA-N	0	0	457.600	3.190	40	30		JGEBRN
CC(C)(C)NN=C(C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000073274449	569704393	/nfs/dbraw/zinc/70/43/93/569704393.db2.gz	RSYCCUXZNGIGKS-ULJHMMPZSA-N	0	0	498.412	3.440	40	30		JGEBRN
C=C1[C@H](O)[C@@H]2/C=C\C[C@H](C)CCC[C@H](O)/C=C\C(=O)O[C@@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@@H]1C	ZINC000100006440	569751287	/nfs/dbraw/zinc/75/12/87/569751287.db2.gz	GBOGMAARMMDZGR-QRTKCCASSA-N	0	0	479.617	3.492	40	30	in-vitro	JGEBRN
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O	ZINC000100061465	569752174	/nfs/dbraw/zinc/75/21/74/569752174.db2.gz	GBOGMAARMMDZGR-IYKJBVLXSA-N	0	0	479.617	3.492	40	30	in-vitro	JGEBRN
CCCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1c2ccccc2N(C)C1=O	ZINC000100175530	569754814	/nfs/dbraw/zinc/75/48/14/569754814.db2.gz	SMCKVYBLRFENEG-ATJXCDBQSA-N	0	0	459.528	3.198	40	30		JGEBRN
CCO[C@@H]1C(=O)NC2=C(C1=O)[C@H](c1ccc(Br)cc1)c1c(=O)oc3ccccc3c1O2	ZINC000100351088	569757831	/nfs/dbraw/zinc/75/78/31/569757831.db2.gz	KEHPFDMFFATBEF-YWZLYKJASA-N	0	0	482.286	3.395	40	30		JGEBRN
COC(=O)C1=Nc2nnnn2[C@@H](c2ccc(OC)cc2)C1C(=O)c1ccc(Cl)cc1Cl	ZINC000036618029	569778577	/nfs/dbraw/zinc/77/85/77/569778577.db2.gz	ZEPUCPAXLFVKSI-KRWDZBQOSA-N	0	0	460.277	3.313	40	30		JGEBRN
N#Cc1nc(/C=C/c2cccc([N+](=O)[O-])c2)oc1N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000036629126	569779277	/nfs/dbraw/zinc/77/92/77/569779277.db2.gz	DZEGOZHQKJBCMC-RUDMXATFSA-N	0	0	474.433	3.495	40	30		JGEBRN
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccn1	ZINC000037226451	569781765	/nfs/dbraw/zinc/78/17/65/569781765.db2.gz	UYWLSMCQPCLZDG-VOQZNFBZSA-N	0	0	462.502	3.024	40	30		JGEBRN
CCN(CC)c1ccc(N2C(=NC(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301239	569790406	/nfs/dbraw/zinc/79/04/06/569790406.db2.gz	HIHXQSFDBAJMMG-ORQAUUSJSA-N	0	0	487.647	3.386	40	30		JGEBRN
CCN(CC)c1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301528	569790420	/nfs/dbraw/zinc/79/04/20/569790420.db2.gz	BUFPGMWDIAWMST-MQKPDVAZSA-N	0	0	487.647	3.386	40	30		JGEBRN
CCN(CC)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301296	569790424	/nfs/dbraw/zinc/79/04/24/569790424.db2.gz	VADSGZHIHURCBI-DGACYOFESA-N	0	0	473.620	3.213	40	30		JGEBRN
COc1ccc(CCN2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101302694	569790622	/nfs/dbraw/zinc/79/06/22/569790622.db2.gz	PFTBVMVWABRMRQ-WHFQQUSYSA-N	0	0	495.022	3.067	40	30		JGEBRN
COc1ccc(CCN2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101302695	569790643	/nfs/dbraw/zinc/79/06/43/569790643.db2.gz	PFTBVMVWABRMRQ-FDYMNBFWSA-N	0	0	495.022	3.067	40	30		JGEBRN
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101303601	569790756	/nfs/dbraw/zinc/79/07/56/569790756.db2.gz	MPWLJLFZJRPWBM-QWCNIOESSA-N	0	0	488.031	3.165	40	30		JGEBRN
COc1ccc(OC)c(N2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101304511	569790840	/nfs/dbraw/zinc/79/08/40/569790840.db2.gz	IWTOIHSVMBKWSR-PPFPCCQSSA-N	0	0	480.995	3.201	40	30		JGEBRN
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	ZINC000101306077	569791004	/nfs/dbraw/zinc/79/10/04/569791004.db2.gz	MQATVHVCRGVGAC-JFOZHCFESA-N	0	0	454.932	3.160	40	30		JGEBRN
COc1ccccc1N1C(=NC(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101306972	569791012	/nfs/dbraw/zinc/79/10/12/569791012.db2.gz	DGWXZZVVQNXIGL-ZRFXMRQPSA-N	0	0	450.969	3.193	40	30		JGEBRN
CCOc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101309065	569791169	/nfs/dbraw/zinc/79/11/69/569791169.db2.gz	MZOBUVUSWSXJJE-YMYHBSLRSA-N	0	0	480.995	3.419	40	30		JGEBRN
COc1cc(OC)c(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000101310123	569791332	/nfs/dbraw/zinc/79/13/32/569791332.db2.gz	KRQMAIRLQUFXAB-FCKOFNPBSA-N	0	0	496.994	3.038	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)ccc2C)cc1OC	ZINC000101313060	569791842	/nfs/dbraw/zinc/79/18/42/569791842.db2.gz	CHWHMZTXVISXSY-OWGFFVCZSA-N	0	0	474.604	3.165	40	30		JGEBRN
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	ZINC000101314186	569792537	/nfs/dbraw/zinc/79/25/37/569792537.db2.gz	DLICKNVPJCHVHI-DZNXQGIDSA-N	0	0	468.959	3.155	40	30		JGEBRN
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	ZINC000101315401	569792602	/nfs/dbraw/zinc/79/26/02/569792602.db2.gz	NCKFJGJSNNOZTF-XTHZKXGESA-N	0	0	482.986	3.198	40	30		JGEBRN
O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	ZINC000101315437	569792665	/nfs/dbraw/zinc/79/26/65/569792665.db2.gz	AAFWLZCFWMWCOF-XTHZKXGESA-N	0	0	466.987	3.361	40	30		JGEBRN
COc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000101316280	569792745	/nfs/dbraw/zinc/79/27/45/569792745.db2.gz	DWGLYOHJEKQOJS-NZEUXEMISA-N	0	0	466.968	3.029	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000101316216	569792755	/nfs/dbraw/zinc/79/27/55/569792755.db2.gz	ZSHQJDXTVNHMSX-OAVRJRIGSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccc(CN2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101318427	569793125	/nfs/dbraw/zinc/79/31/25/569793125.db2.gz	PNPNEMAQYZHSCA-SJYAKKJOSA-N	0	0	464.996	3.188	40	30		JGEBRN
CC(=NNC(=N)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccccc1O	ZINC000104032898	569840050	/nfs/dbraw/zinc/84/00/50/569840050.db2.gz	WNPWLEJKNGLXTA-RSFOSLOZSA-N	0	0	461.341	3.468	40	30		JGEBRN
N/N=C(\C(=O)Nc1cccc(Cl)c1)[C@H](C(=O)c1ccc(O)cc1O)[C@H]1OC(=O)c2ccccc21	ZINC000104291082	569844784	/nfs/dbraw/zinc/84/47/84/569844784.db2.gz	KMBSUMWQGOTQHW-CVNAMHLESA-N	0	0	479.876	3.415	40	30		JGEBRN
C#CCOc1c(I)cc(/C=N\OCC(=O)Nc2ccccc2)cc1OC	ZINC000106113686	569853839	/nfs/dbraw/zinc/85/38/39/569853839.db2.gz	BZRFGWUSOZAPMV-MTJSOVHGSA-N	0	0	464.259	3.301	40	30		JGEBRN
C=CCOC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@H](C(=O)OCC=C)/C(=N\O)C[C@]1(C)O	ZINC000106258206	569853914	/nfs/dbraw/zinc/85/39/14/569853914.db2.gz	QWGGBHGFMADIOT-LCECBYAASA-N	0	0	466.328	3.208	40	30		JGEBRN
C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	ZINC000107697263	569857029	/nfs/dbraw/zinc/85/70/29/569857029.db2.gz	HYGNOTMOTJPWRB-OAQYLSRUSA-N	0	0	495.605	3.284	40	30		JGEBRN
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OC(C)=O	ZINC000108116615	569858714	/nfs/dbraw/zinc/85/87/14/569858714.db2.gz	YGLLLGOITQGCRK-WQRHYEAKSA-N	0	0	468.462	3.212	40	30		JGEBRN
C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	ZINC000108993353	569860249	/nfs/dbraw/zinc/86/02/49/569860249.db2.gz	GYDFMHJLOJQPAR-OAQYLSRUSA-N	0	0	495.605	3.284	40	30		JGEBRN
C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3cccc(F)c3)c(OC)c2)C(=O)NC1=S	ZINC000111507805	569860981	/nfs/dbraw/zinc/86/09/81/569860981.db2.gz	GBGDDMBWBYUTCC-LICLKQGHSA-N	0	0	456.495	3.235	40	30		JGEBRN
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSc1ncnc2[nH]cnc21	ZINC000118929595	569863914	/nfs/dbraw/zinc/86/39/14/569863914.db2.gz	HKQBMMXSLNBLTI-AESKWFBNSA-N	0	0	494.617	3.024	40	30		JGEBRN
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc1	ZINC000146081363	569867790	/nfs/dbraw/zinc/86/77/90/569867790.db2.gz	YYAIQCMECRUFKA-KZVLXBEFSA-N	0	0	490.581	3.372	40	30		JGEBRN
C=CCSc1nnc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)s1	ZINC000223197312	569903040	/nfs/dbraw/zinc/90/30/40/569903040.db2.gz	HCBBNTMZPPLTRU-UHFFFAOYSA-N	0	0	477.431	3.292	40	30		JGEBRN
C=CCSc1nnc(NC(=O)CCCN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)s1	ZINC000223969275	569928863	/nfs/dbraw/zinc/92/88/63/569928863.db2.gz	BMUJSYJFAUFIRP-UHFFFAOYSA-N	0	0	471.586	3.218	40	30		JGEBRN
C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C	ZINC000225093340	569974534	/nfs/dbraw/zinc/97/45/34/569974534.db2.gz	UZWSSZRIKWEFBX-UHFFFAOYSA-N	0	0	450.469	3.088	40	30		JGEBRN
C=CCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1OC	ZINC000408701873	570022123	/nfs/dbraw/zinc/02/21/23/570022123.db2.gz	HPJBCOKLCQDNJO-UHFFFAOYSA-N	0	0	457.552	3.038	40	30		JGEBRN
Cc1ccc(NN=c2[nH]c3nonc3nc2NN=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1	ZINC000408720775	570026513	/nfs/dbraw/zinc/02/65/13/570026513.db2.gz	CZICKAFRZFTGPH-FMCGGJTJSA-N	0	0	471.437	3.218	40	30		JGEBRN
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21	ZINC000408727074	570028225	/nfs/dbraw/zinc/02/82/25/570028225.db2.gz	DGYYWXMMXPWNAY-ZQFKLAOWSA-N	0	0	454.438	3.353	40	30		JGEBRN
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccccc4)c(=O)n32)cc1	ZINC000408845884	570054475	/nfs/dbraw/zinc/05/44/75/570054475.db2.gz	MBOIATLVGQEPOB-LHBRDVBXSA-N	0	0	460.555	3.363	40	30		JGEBRN
CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(I)c1OCC	ZINC000408882003	570063136	/nfs/dbraw/zinc/06/31/36/570063136.db2.gz	MTQHWMSVQUGTGN-XDHOZWIPSA-N	0	0	474.320	3.401	40	30		JGEBRN
COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000408885661	570064397	/nfs/dbraw/zinc/06/43/97/570064397.db2.gz	DOOOBEJRPZXFFN-SRZZPIQSSA-N	0	0	473.423	3.120	40	30		JGEBRN
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2)cc1	ZINC000408894669	570066687	/nfs/dbraw/zinc/06/66/87/570066687.db2.gz	KFYHLTLEEPCJOD-HZHRSRAPSA-N	0	0	487.559	3.034	40	30		JGEBRN
C=CCN1C(=O)/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C(=O)NC1=S	ZINC000408902831	570069520	/nfs/dbraw/zinc/06/95/20/570069520.db2.gz	RUBBWJZOAGQGGQ-XDHOZWIPSA-N	0	0	462.506	3.232	40	30		JGEBRN
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)OC)c(Cl)c3)c2C)C(=O)NC1=S	ZINC000408903316	570069866	/nfs/dbraw/zinc/06/98/66/570069866.db2.gz	QRTQWSLBZXPHKD-LICLKQGHSA-N	0	0	457.939	3.347	40	30		JGEBRN
COc1cc(C=C2C(=O)NC(=S)N(C)C2=O)c(Br)cc1OCc1ccccc1C#N	ZINC000408907988	570071443	/nfs/dbraw/zinc/07/14/43/570071443.db2.gz	ACRLZKMSEPHFMM-VIZOYTHASA-N	0	0	486.347	3.165	40	30		JGEBRN
C/N=C1/S/C(=C/c2cc(Br)c(OCC(=O)OC)c(Br)c2)C(=O)N1C	ZINC000408929943	570079475	/nfs/dbraw/zinc/07/94/75/570079475.db2.gz	PZVIFOPHPQCMGF-GEORSUITSA-N	0	0	478.162	3.295	40	30		JGEBRN
COc1cc(/C=N/N2C(=O)CN(C(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	ZINC000408973775	570089203	/nfs/dbraw/zinc/08/92/03/570089203.db2.gz	BPFRQXHXJVTEGO-NGCBVDFASA-N	0	0	487.553	3.324	40	30		JGEBRN
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)ccc1O	ZINC000408989210	570093392	/nfs/dbraw/zinc/09/33/92/570093392.db2.gz	HGVRQLZHAAWIDN-QFVBLGFASA-N	0	0	460.555	3.232	40	30		JGEBRN
COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=Cc2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)C1=O	ZINC000408995370	570095212	/nfs/dbraw/zinc/09/52/12/570095212.db2.gz	BUPNLGREEXHLQX-QPHMKDBKSA-N	0	0	494.519	3.377	40	30		JGEBRN
Cc1ccc(NC(=O)COc2ccc(CN=Nc3ncc(F)c(N4CCOCC4)n3)cc2)cc1	ZINC000409007413	570098397	/nfs/dbraw/zinc/09/83/97/570098397.db2.gz	OPLYOGODVCUSOJ-VYYCAZPPSA-N	0	0	464.501	3.224	40	30		JGEBRN
C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC	ZINC000409023907	570103860	/nfs/dbraw/zinc/10/38/60/570103860.db2.gz	MTFGMJAKCVQUSS-WOJGMQOQSA-N	0	0	453.882	3.200	40	30		JGEBRN
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	ZINC000409032208	570105948	/nfs/dbraw/zinc/10/59/48/570105948.db2.gz	LPDKBMGVAKLFJF-FVIVVMBBSA-N	0	0	490.581	3.372	40	30		JGEBRN
C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OCC)c(OC)c2)C1=O	ZINC000409044334	570108262	/nfs/dbraw/zinc/10/82/62/570108262.db2.gz	BIUNTGKRIIZTGY-NTEUORMPSA-N	0	0	454.298	3.069	40	30		JGEBRN
C#CCOc1c(Br)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OCC	ZINC000409070003	570117770	/nfs/dbraw/zinc/11/77/70/570117770.db2.gz	ZDIUOVSYECHOFS-HGLKBHAMSA-N	0	0	468.325	3.458	40	30		JGEBRN
COc1cccc(CN=Nc2ncc(F)c(N3CCOCC3)n2)c1OCc1ccc([N+](=O)[O-])cc1	ZINC000409077589	570120471	/nfs/dbraw/zinc/12/04/71/570120471.db2.gz	FKNYNYSGTUENLH-LGJNPRDNSA-N	0	0	482.472	3.394	40	30		JGEBRN
C#CCOc1c(I)cc(/C=C2\NC(=S)N(CCC)C2=O)cc1OCC	ZINC000409090484	570124722	/nfs/dbraw/zinc/12/47/22/570124722.db2.gz	NKTSQTVPJBNXDZ-UVTDQMKNSA-N	0	0	470.332	3.170	40	30		JGEBRN
C=CCOc1c(I)cc(/C=C2\NC(=S)N(CCC)C2=O)cc1OC	ZINC000409092783	570125322	/nfs/dbraw/zinc/12/53/22/570125322.db2.gz	WRRWRFAGBJZDSH-LCYFTJDESA-N	0	0	458.321	3.332	40	30		JGEBRN
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NCCCOC)c3ccc(Br)cc23)C1=O	ZINC000409145579	570146770	/nfs/dbraw/zinc/14/67/70/570146770.db2.gz	QJDFTEYKEDUZHO-ZDLGFXPLSA-N	0	0	490.379	3.226	40	30		JGEBRN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000409148170	570148043	/nfs/dbraw/zinc/14/80/43/570148043.db2.gz	XMWRCDSAGHRZHS-UHFFFAOYSA-N	0	0	494.529	3.345	40	30		JGEBRN
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)o1	ZINC000409148403	570148127	/nfs/dbraw/zinc/14/81/27/570148127.db2.gz	PPHXFGPVGFRLRR-RGEXLXHISA-N	0	0	459.549	3.234	40	30		JGEBRN
COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1[N+](=O)[O-]	ZINC000409163582	570152811	/nfs/dbraw/zinc/15/28/11/570152811.db2.gz	ULZCMLLUWWJXDL-PGBYLALNSA-N	0	0	482.518	3.310	40	30		JGEBRN
COc1cc(/C=N/c2sc3c(c2C#N)C2CCN3CC2)ccc1OCC(=O)N1CCOCC1	ZINC000409203138	570166240	/nfs/dbraw/zinc/16/62/40/570166240.db2.gz	UTQGPMRZODKJPR-VULFUBBASA-N	0	0	466.563	3.314	40	30		JGEBRN
C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC)c(OC)c1OC	ZINC000261361971	570167381	/nfs/dbraw/zinc/16/73/81/570167381.db2.gz	BLVKYBCXYIPIFY-QHCPKHFHSA-O	0	0	481.554	3.354	40	30		JGEBRN
C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC)cc1OC	ZINC000261361879	570167428	/nfs/dbraw/zinc/16/74/28/570167428.db2.gz	BIZLHKPYVNKGGS-QFIPXVFZSA-O	0	0	451.528	3.345	40	30		JGEBRN
CN(N=C1c2cc(Br)ccc2NC1=O)c1nc(N2CCCCC2)nc(N2CCCCC2)n1	ZINC000409220280	570174093	/nfs/dbraw/zinc/17/40/93/570174093.db2.gz	WCQKCAVNJRYIRA-UHFFFAOYSA-N	0	0	499.417	3.407	40	30		JGEBRN
CCCN1c2ccccc2/C(=N\N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)C1=O	ZINC000409227175	570176216	/nfs/dbraw/zinc/17/62/16/570176216.db2.gz	SYWLAAVSBGZHGU-XHLNEMQHSA-N	0	0	462.602	3.449	40	30		JGEBRN
CCOc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc([N+](=O)[O-])c1OCC(N)=O	ZINC000409280283	570190994	/nfs/dbraw/zinc/19/09/94/570190994.db2.gz	IXPVEEJBGVPCES-UHFFFAOYSA-N	0	0	493.520	3.497	40	30		JGEBRN
COC(=O)[C@@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1OC	ZINC000409281711	570191417	/nfs/dbraw/zinc/19/14/17/570191417.db2.gz	NXKDCFICPCFOEB-GFCCVEGCSA-N	0	0	474.311	3.299	40	30		JGEBRN
Cc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc2n1CC(N)=O	ZINC000409282384	570191540	/nfs/dbraw/zinc/19/15/40/570191540.db2.gz	OKEOPUHVWKNNPQ-UHFFFAOYSA-N	0	0	452.312	3.098	40	30		JGEBRN
N#Cc1ccccc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1	ZINC000408544737	570192560	/nfs/dbraw/zinc/19/25/60/570192560.db2.gz	XIJBGRJWUYDKFC-UHFFFAOYSA-N	0	0	468.970	3.355	40	30		JGEBRN
COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(OC)c1OCC(N)=O	ZINC000409290267	570193745	/nfs/dbraw/zinc/19/37/45/570193745.db2.gz	KRWFZZZDKYJBPT-UHFFFAOYSA-N	0	0	464.522	3.208	40	30		JGEBRN
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1	ZINC000408548251	570194060	/nfs/dbraw/zinc/19/40/60/570194060.db2.gz	FEUIDIKIUUWZOL-UDWIEESQSA-N	0	0	495.488	3.367	40	30		JGEBRN
COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	ZINC000409292758	570194398	/nfs/dbraw/zinc/19/43/98/570194398.db2.gz	VEBFCXFLVIYJFM-LLVKDONJSA-N	0	0	489.282	3.198	40	30		JGEBRN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c([N+](=O)[O-])c1	ZINC000409301620	570196906	/nfs/dbraw/zinc/19/69/06/570196906.db2.gz	CVZJIRFLUYMDRG-UHFFFAOYSA-N	0	0	456.256	3.414	40	30		JGEBRN
COC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	ZINC000409303548	570197363	/nfs/dbraw/zinc/19/73/63/570197363.db2.gz	HSVOVSLISMNVNP-NSHDSACASA-N	0	0	489.282	3.198	40	30		JGEBRN
NC(=O)COc1c(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cccc1[N+](=O)[O-]	ZINC000409304678	570197586	/nfs/dbraw/zinc/19/75/86/570197586.db2.gz	LWXWOENJNUAGCG-UHFFFAOYSA-N	0	0	483.440	3.464	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(O)c(OC)c1	ZINC000004788095	194399232	/nfs/dbraw/zinc/39/92/32/194399232.db2.gz	RFFABSVRIIQNAI-NJDIQBRYSA-N	0	0	469.534	3.500	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(N(C)C)cc1	ZINC000004761097	194395969	/nfs/dbraw/zinc/39/59/69/194395969.db2.gz	ZJRYYEYHYBXSAF-FQQGMQMYSA-N	0	0	484.593	3.334	40	30		JGEBRN
C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1	ZINC000008676940	194475009	/nfs/dbraw/zinc/47/50/09/194475009.db2.gz	HJCZLRZFWYHELU-QHCPKHFHSA-N	0	0	453.539	3.223	40	30		JGEBRN
C=CCOc1c(Br)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1Br	ZINC000059139236	195392498	/nfs/dbraw/zinc/39/24/98/195392498.db2.gz	WRKMVCQXTAIMON-UHFFFAOYSA-N	0	0	474.174	3.375	40	30		JGEBRN
Brc1cccc(Nc2nc(N=NCc3ccc4c(c3)OCO4)nc(N3CCOCC3)n2)c1	ZINC000030295891	517302496	/nfs/dbraw/zinc/30/24/96/517302496.db2.gz	WLEFDKLPCGNHHN-FMCGGJTJSA-N	0	0	498.341	3.389	40	30		JGEBRN
C#CCNC(=O)C[C@@H]1c2nc(NC(=O)C3CCCCC3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]12C	ZINC000004222312	518277236	/nfs/dbraw/zinc/27/72/36/518277236.db2.gz	SYLWSONJWFATTJ-BTMGPYGNSA-N	0	0	487.666	3.217	40	30	biogenic,in-vitro	JGEBRN
C#CCOC(=O)c1ccc(-c2ccc(/C=C3/C(C)=NN(c4ccc(S(N)(=O)=O)cc4)C3=O)o2)cc1	ZINC000013450228	518294278	/nfs/dbraw/zinc/29/42/78/518294278.db2.gz	AUZVJLWPRZBBKC-JCMHNJIXSA-N	0	0	489.509	3.190	40	30		JGEBRN
C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)OCC)=C(N)OC1=C2C(=O)C[C@@H](c2ccco2)C1	ZINC000020677024	518877559	/nfs/dbraw/zinc/87/75/59/518877559.db2.gz	INACOJHBPMVKOT-WZQKQDCOSA-N	0	0	460.486	3.214	40	30		JGEBRN
C=CCOC(=O)[C@@H]1/C(=N\O)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(Br)cc1	ZINC000036040205	518975300	/nfs/dbraw/zinc/97/53/00/518975300.db2.gz	QWGGBHGFMADIOT-RUVFPDAVSA-N	0	0	466.328	3.208	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)NCc1ccccc1	ZINC000038536831	519182381	/nfs/dbraw/zinc/18/23/81/519182381.db2.gz	DQQMJOPXZKLLKJ-UHFFFAOYSA-N	0	0	455.971	3.456	40	30		JGEBRN
CCC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccc(OC(F)F)cc1	ZINC000009579847	520180243	/nfs/dbraw/zinc/18/02/43/520180243.db2.gz	HIIBKRJRGCPWND-HAVVHWLPSA-N	0	0	484.481	3.443	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccccc2c1=O	ZINC000035202712	520210457	/nfs/dbraw/zinc/21/04/57/520210457.db2.gz	AELYXPHVQBVSNR-YIILKADPSA-N	0	0	465.502	3.359	40	30		JGEBRN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	ZINC000020595423	520252358	/nfs/dbraw/zinc/25/23/58/520252358.db2.gz	NEYCGFFNVFDSRL-JFJYTDJESA-N	0	0	484.593	3.335	40	30		JGEBRN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1	ZINC000020561557	520253598	/nfs/dbraw/zinc/25/35/98/520253598.db2.gz	JCXBDSNHGBWWID-GJULWVSJSA-N	0	0	471.550	3.278	40	30		JGEBRN
CCCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1	ZINC000004786910	520432521	/nfs/dbraw/zinc/43/25/21/520432521.db2.gz	OTXOXUMYXPLRDN-PDXHDDNESA-N	0	0	471.550	3.278	40	30		JGEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O	ZINC000035877321	520499646	/nfs/dbraw/zinc/49/96/46/520499646.db2.gz	IILJPGZHKBFMEV-YIILKADPSA-N	0	0	465.502	3.278	40	30		JGEBRN
CCOc1ccc(S(=O)(=O)Oc2cccc(/C=N/N=C3/NC(=O)[C@H](C(C)C)S3)c2)cc1	ZINC000009090631	521213203	/nfs/dbraw/zinc/21/32/03/521213203.db2.gz	PVGJWYJOGNTYOF-MEGCXXLRSA-N	0	0	461.565	3.431	40	30		JGEBRN
COc1cc([C@@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)c(OC)c(OC)c1OC	ZINC000085409503	522937460	/nfs/dbraw/zinc/93/74/60/522937460.db2.gz	KDTLUDOVWPBEBE-INIZCTEOSA-N	0	0	450.451	3.144	40	30		JGEBRN
COCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccccc1	ZINC000018141578	523292226	/nfs/dbraw/zinc/29/22/26/523292226.db2.gz	CXEWKALHUQRBRK-DRGFOCDESA-N	0	0	475.592	3.049	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(OC)cc1	ZINC000004763609	523944082	/nfs/dbraw/zinc/94/40/82/523944082.db2.gz	DVQVKZAYPXBBLE-QPJICYPMSA-N	0	0	471.550	3.276	40	30		JGEBRN
COc1ccc(CCNC(=O)CO/N=C/C(=O)Nc2cccc(C(F)(F)F)c2)cc1OC	ZINC000020887433	523957715	/nfs/dbraw/zinc/95/77/15/523957715.db2.gz	HZIHRXZYTHIFQO-RPPGKUMJSA-N	0	0	453.417	3.022	40	30		JGEBRN
COc1ccc(OCC(=O)N2CCN(c3oc(/C=C/c4ccccc4OC)nc3C#N)CC2)cc1	ZINC000036628923	524930727	/nfs/dbraw/zinc/93/07/27/524930727.db2.gz	MREXJOZCHMQEHW-KPKJPENVSA-N	0	0	474.517	3.461	40	30		JGEBRN
Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc([C@H](O)CN2CCOCC2)cc1	ZINC000016249476	525534295	/nfs/dbraw/zinc/53/42/95/525534295.db2.gz	MAWVTINMMJELAZ-XZZBMYDMSA-N	0	0	455.518	3.489	40	30		JGEBRN
N#Cc1ccc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3Cc3ccccc3F)cc2)cc1	ZINC000067896502	526602521	/nfs/dbraw/zinc/60/25/21/526602521.db2.gz	WDFXISNRRFDPGV-ILBGXUMGSA-N	0	0	459.477	3.411	40	30	biogenic,in-vitro	JGEBRN
O=C(c1ccccc1)c1cc[n+](-c2[n-]c(=O)sc2C=NNC(=S)Nc2ccccc2)cc1	ZINC000016476981	526798425	/nfs/dbraw/zinc/79/84/25/526798425.db2.gz	OJPGGJCDLGVHLJ-UHFFFAOYSA-O	0	0	460.564	3.265	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	ZINC000032634959	526981394	/nfs/dbraw/zinc/98/13/94/526981394.db2.gz	MGYVKAQTACQNKQ-DULHLBTOSA-N	0	0	470.494	3.386	40	30		JGEBRN
O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	ZINC000032507321	527284412	/nfs/dbraw/zinc/28/44/12/527284412.db2.gz	JZPAVKNICXWMDK-OLRZEJHZSA-N	0	0	452.960	3.319	40	30		JGEBRN
O=[N+]([O-])c1ccc(S(=O)(=O)OCc2ccccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000001728587	527377226	/nfs/dbraw/zinc/37/72/26/527377226.db2.gz	DSZAMMRYKBTGCB-UHFFFAOYSA-N	0	0	494.459	3.176	40	30		JGEBRN
COC(=O)c1ccc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCN3CCOCC3)C2=O)cc1	ZINC000102925150	536604475	/nfs/dbraw/zinc/60/44/75/536604475.db2.gz	QLVJLUIZIYZAJV-AUERHCTOSA-N	0	0	481.574	3.418	40	30		JGEBRN
O=C(CSc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])OCC(F)(F)C(F)F	ZINC000002684874	554282741	/nfs/dbraw/zinc/28/27/41/554282741.db2.gz	FNQYQPLQNIELSJ-UHFFFAOYSA-N	0	0	459.317	3.424	40	30		JGEBRN
CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@H](OC(=O)Nc5cccc(C#N)c5)CO[C@H]34)n2)cc1	ZINC000005398943	554489960	/nfs/dbraw/zinc/48/99/60/554489960.db2.gz	WEKSHODAEVKCQU-OLKYXYMISA-N	0	0	486.532	3.277	40	30	biogenic,in-vitro	JGEBRN
CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C#N)cc3F)cc2)CC1	ZINC000008814651	554696671	/nfs/dbraw/zinc/69/66/71/554696671.db2.gz	GYZSZLMVROXKAL-UHFFFAOYSA-N	0	0	453.543	3.273	40	30		JGEBRN
Cc1cc(C(C)(C)C)cc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@@]3(O)c3ccccc32)c1C	ZINC000008834653	554732626	/nfs/dbraw/zinc/73/26/26/554732626.db2.gz	RPVQGEYAUBRGRG-BPQIDWQFSA-N	0	0	484.618	3.146	40	30		JGEBRN
COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	ZINC000008926900	554824211	/nfs/dbraw/zinc/82/42/11/554824211.db2.gz	QRUQAGKIQBTHDS-HSZRJFAPSA-N	0	0	466.534	3.010	40	30		JGEBRN
COC(=O)c1sc(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)c(C#N)c1C	ZINC000009142439	554935883	/nfs/dbraw/zinc/93/58/83/554935883.db2.gz	XATSNFOISOQBRL-UHFFFAOYSA-N	0	0	461.418	3.407	40	30		JGEBRN
CC(C)(C)P(=NC(=S)N/N=C/c1ccccc1[N+](=O)[O-])(N1CCOCC1)N1CCOCC1	ZINC000009144430	554936168	/nfs/dbraw/zinc/93/61/68/554936168.db2.gz	NJQZIBMYYPKOER-LTGZKZEYSA-N	0	0	482.547	3.297	40	30		JGEBRN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000013451960	555400967	/nfs/dbraw/zinc/40/09/67/555400967.db2.gz	YZDJTORJSMQTQU-QHCPKHFHSA-N	0	0	478.545	3.082	40	30		JGEBRN
CCOc1ccc(C=NNc2nnc(SCC(=O)Nc3cccc(NC(C)=O)c3)[nH]2)cc1	ZINC000020176195	555681863	/nfs/dbraw/zinc/68/18/63/555681863.db2.gz	KHDMUPLMIVXZBW-WSDLNYQXSA-N	0	0	453.528	3.339	40	30		JGEBRN
C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1)S(C)(=O)=O	ZINC000014153572	555709774	/nfs/dbraw/zinc/70/97/74/555709774.db2.gz	KHBGDZONXVRXQW-UHFFFAOYSA-N	0	0	477.608	3.066	40	30		JGEBRN
COc1cc(C=NNc2nnc(SCCC(=O)Nc3ccccn3)[nH]2)ccc1OCn1cccn1	ZINC000020228721	555719101	/nfs/dbraw/zinc/71/91/01/555719101.db2.gz	WJOLQEQTHDPMNR-ZVHZXABRSA-N	0	0	493.553	3.008	40	30		JGEBRN
C=CC/N=c1\scc(-c2ccccc2)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(OC)c1	ZINC000014357365	555796638	/nfs/dbraw/zinc/79/66/38/555796638.db2.gz	CIPNQVDRFSEQMG-PTIUEAJZSA-N	0	0	492.601	3.432	40	30		JGEBRN
COC(=O)COc1ccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1	ZINC000014408196	555808929	/nfs/dbraw/zinc/80/89/29/555808929.db2.gz	VLDNRPLPSCBFIN-FKPXTBSCSA-N	0	0	466.493	3.465	40	30		JGEBRN
COC(=O)COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1	ZINC000014408200	555809121	/nfs/dbraw/zinc/80/91/21/555809121.db2.gz	VLDNRPLPSCBFIN-FDTQLSBNSA-N	0	0	466.493	3.465	40	30		JGEBRN
NC(=S)NN=C1C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C(=O)[C@@H]1c1nc2ccccc2s1	ZINC000017195437	556238059	/nfs/dbraw/zinc/23/80/59/556238059.db2.gz	MIHIQMDEYPMKMM-CBOPYVSYSA-N	0	0	492.369	3.430	40	30		JGEBRN
CC1(C)O[C@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312	ZINC000017197232	556238993	/nfs/dbraw/zinc/23/89/93/556238993.db2.gz	KBDSLGBFQAGHBE-USIQJSCGSA-N	0	0	470.518	3.137	40	30		JGEBRN
Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccccc23)NC(=O)CSc2nccn2C)n1	ZINC000018077312	556284080	/nfs/dbraw/zinc/28/40/80/556284080.db2.gz	WWFZLUKIMTZETE-UHFFFAOYSA-N	0	0	462.583	3.227	40	30		JGEBRN
Cc1ccc(S(=O)(=O)N/N=C2\CC[C@@H]3C[C@@H]3CC\C2=N/NS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000018151792	556294691	/nfs/dbraw/zinc/29/46/91/556294691.db2.gz	KWRPUWORZSRKKW-ABVXIVNMSA-N	0	0	488.635	3.482	40	30		JGEBRN
O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	ZINC000032501578	556437100	/nfs/dbraw/zinc/43/71/00/556437100.db2.gz	XCYNEGNMODDMNF-YGPMHPCDSA-N	0	0	466.987	3.361	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)cc1	ZINC000032502901	556437379	/nfs/dbraw/zinc/43/73/79/556437379.db2.gz	BWGDSAMLZBGTDF-LNQCCUSDSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2Cl)cc1OC	ZINC000032503776	556437976	/nfs/dbraw/zinc/43/79/76/556437976.db2.gz	LJTLLLMTNVCMBM-RPPHORKFSA-N	0	0	495.022	3.197	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2Cl)cc1OC	ZINC000032503772	556437984	/nfs/dbraw/zinc/43/79/84/556437984.db2.gz	LJTLLLMTNVCMBM-LBINKXCOSA-N	0	0	495.022	3.197	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(Cl)cc2)cc1OC	ZINC000032504059	556438316	/nfs/dbraw/zinc/43/83/16/556438316.db2.gz	BUOVUIABCRGFDU-AFNQKOGSSA-N	0	0	495.022	3.197	40	30		JGEBRN
O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	ZINC000032504958	556438905	/nfs/dbraw/zinc/43/89/05/556438905.db2.gz	SGEJSZFXVSDYFN-JROKQLJMSA-N	0	0	465.394	3.293	40	30		JGEBRN
O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	ZINC000032504960	556438953	/nfs/dbraw/zinc/43/89/53/556438953.db2.gz	SGEJSZFXVSDYFN-OOADYSHXSA-N	0	0	465.394	3.293	40	30		JGEBRN
O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	ZINC000032505563	556439462	/nfs/dbraw/zinc/43/94/62/556439462.db2.gz	SVDIZXNHQBFSEB-XWFMMPOZSA-N	0	0	456.923	3.462	40	30		JGEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	ZINC000032507282	556440882	/nfs/dbraw/zinc/44/08/82/556440882.db2.gz	MMIRCLGYRSOJOO-XWFMMPOZSA-N	0	0	456.923	3.462	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(F)c2)cc1	ZINC000032507466	556441183	/nfs/dbraw/zinc/44/11/83/556441183.db2.gz	JVAUAXNGUNAKIB-PKBLUPHSSA-N	0	0	468.959	3.332	40	30		JGEBRN
O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000032507538	556441568	/nfs/dbraw/zinc/44/15/68/556441568.db2.gz	TWBGUYOKHVYKET-ACDXOUECSA-N	0	0	470.494	3.429	40	30		JGEBRN
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	ZINC000032634788	556455888	/nfs/dbraw/zinc/45/58/88/556455888.db2.gz	ZZQJVJDLNIEEET-JLBSRVSVSA-N	0	0	472.922	3.299	40	30		JGEBRN
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	ZINC000032634790	556455941	/nfs/dbraw/zinc/45/59/41/556455941.db2.gz	ZZQJVJDLNIEEET-ZKACAFABSA-N	0	0	472.922	3.299	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000032639198	556457953	/nfs/dbraw/zinc/45/79/53/556457953.db2.gz	RKZQHZHJAAJKGD-MAVJWVOHSA-N	0	0	486.493	3.266	40	30		JGEBRN
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1)c1ccccc1	ZINC000032639557	556458584	/nfs/dbraw/zinc/45/85/84/556458584.db2.gz	YTVYLNHUVPQMFJ-XSAFGROZSA-N	0	0	498.367	3.206	40	30		JGEBRN
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	ZINC000032639566	556458588	/nfs/dbraw/zinc/45/85/88/556458588.db2.gz	IAQQLBBZFVCEJY-GGNAOWBESA-N	0	0	478.377	3.083	40	30		JGEBRN
COc1ccccc1CN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)c2cccc(C#N)c2)cc1	ZINC000077353603	560046811	/nfs/dbraw/zinc/04/68/11/560046811.db2.gz	MSXDEPZHPCRNQQ-ZEQKJWHPSA-N	0	0	471.513	3.280	40	30	biogenic,in-vitro	JGEBRN
CCOC1=NC(C(F)(F)F)(C(F)(F)F)N=C(NC2=N[P@@](=O)(OCC)C(C)(C)N2C)O1	ZINC000008665484	562948703	/nfs/dbraw/zinc/94/87/03/562948703.db2.gz	FDQZWPOMXYJWTC-PMERELPUSA-N	0	0	467.307	3.443	40	30		JGEBRN
Fc1ccc(COc2cccc(CN=Nc3nc(N4CCCC4)nc(N4CCOCC4)n3)c2)cc1	ZINC000059418322	569603191	/nfs/dbraw/zinc/60/31/91/569603191.db2.gz	RTNJSHAKMRWIRT-WPWMEQJKSA-N	0	0	477.544	3.473	40	30		JGEBRN
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)c1	ZINC000059418561	569603345	/nfs/dbraw/zinc/60/33/45/569603345.db2.gz	PKTTYIRRDVBNRZ-ODFZLOHPSA-N	0	0	460.555	3.363	40	30		JGEBRN
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1	ZINC000033725585	569632115	/nfs/dbraw/zinc/63/21/15/569632115.db2.gz	UWQUITPOFIKQFP-UHFFFAOYSA-N	0	0	481.578	3.185	40	30		JGEBRN
N#CC(=NNc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1nc2ccccc2s1	ZINC000033771467	569634203	/nfs/dbraw/zinc/63/42/03/569634203.db2.gz	YEWKVROAAFSRBT-ULJHMMPZSA-N	0	0	461.956	3.310	40	30		JGEBRN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	ZINC000033804098	569635477	/nfs/dbraw/zinc/63/54/77/569635477.db2.gz	NDEIPTGPBLIWOR-YIILKADPSA-N	0	0	489.590	3.310	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1	ZINC000033834231	569635901	/nfs/dbraw/zinc/63/59/01/569635901.db2.gz	INXFHOLYOCHHAN-MJWYBRSISA-N	0	0	456.495	3.469	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1OC	ZINC000033834271	569635902	/nfs/dbraw/zinc/63/59/02/569635902.db2.gz	VZPWBHZLDXJJGH-XFPJRNFQSA-N	0	0	457.523	3.270	40	30		JGEBRN
CCC[C@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	ZINC000065356718	569675248	/nfs/dbraw/zinc/67/52/48/569675248.db2.gz	QEJRGURBLQWEOU-FSSWDIPSSA-N	0	0	461.603	3.342	40	30		JGEBRN
CC(C)(C)OC(=O)N[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(C#N)cc1)C1CCCCC1	ZINC000065734908	569676402	/nfs/dbraw/zinc/67/64/02/569676402.db2.gz	HLAZDRUUDUBAQU-LEWJYISDSA-N	0	0	454.571	3.249	40	30	in-vitro	JGEBRN
COc1cc(/C=N\NC(=S)NC[C@@H]2CCCO2)ccc1OS(=O)(=O)c1cc(C)ccc1C	ZINC000035302462	569679757	/nfs/dbraw/zinc/67/97/57/569679757.db2.gz	XIXZFBOPPSXMMD-DNNAEVNTSA-N	0	0	477.608	3.057	40	30		JGEBRN
CCCCCCCCOC(=O)/C=C(\C)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	ZINC000067665219	569688953	/nfs/dbraw/zinc/68/89/53/569688953.db2.gz	YZOLMRFMBVPTIE-GNQDIZHASA-N	0	0	456.620	3.138	40	30	in-vitro	JGEBRN
CCO[C@H]1C(=O)NC2=C(C1=O)[C@@H](c1ccc(Br)cc1)c1c(=O)oc3ccccc3c1O2	ZINC000100351076	569757848	/nfs/dbraw/zinc/75/78/48/569757848.db2.gz	KEHPFDMFFATBEF-FOIQADDNSA-N	0	0	482.286	3.395	40	30		JGEBRN
O=[N+]([O-])c1ccc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCOCC3)c2)cc1	ZINC000100478751	569761910	/nfs/dbraw/zinc/76/19/10/569761910.db2.gz	VOLXHGURLOAEMC-HAVVHWLPSA-N	0	0	458.540	3.357	40	30		JGEBRN
COCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N\S(=O)(=O)c1ccccc1	ZINC000100894583	569774583	/nfs/dbraw/zinc/77/45/83/569774583.db2.gz	CXEWKALHUQRBRK-COPMAWBXSA-N	0	0	475.592	3.049	40	30		JGEBRN
COCCCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N/S(=O)(=O)c1ccccc1	ZINC000100913116	569775532	/nfs/dbraw/zinc/77/55/32/569775532.db2.gz	NNPJOKBJRRJMQX-RABLAQOOSA-N	0	0	461.521	3.293	40	30		JGEBRN
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4ccccc4)CC3)o2)cc1OC	ZINC000036628974	569779301	/nfs/dbraw/zinc/77/93/01/569779301.db2.gz	DEAQVCSDNRVRQM-PKNBQFBNSA-N	0	0	474.517	3.461	40	30		JGEBRN
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1)c1ccccc1	ZINC000101104084	569783050	/nfs/dbraw/zinc/78/30/50/569783050.db2.gz	PHQLTOXYABSMHE-XSAFGROZSA-N	0	0	451.367	3.364	40	30		JGEBRN
CN(C)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101299988	569790255	/nfs/dbraw/zinc/79/02/55/569790255.db2.gz	ZDEHHWYEPWDTSY-FZVFMAQTSA-N	0	0	480.011	3.086	40	30		JGEBRN
COc1ccc(CCN2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101302739	569790644	/nfs/dbraw/zinc/79/06/44/569790644.db2.gz	MSUZHYJLTAYIIE-FDYMNBFWSA-N	0	0	479.023	3.231	40	30		JGEBRN
Cc1ccc(Cl)cc1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101303306	569790717	/nfs/dbraw/zinc/79/07/17/569790717.db2.gz	SFKMYBGYIVVGMS-QNWGQDPCSA-N	0	0	450.969	3.329	40	30		JGEBRN
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101303595	569790724	/nfs/dbraw/zinc/79/07/24/569790724.db2.gz	MPWLJLFZJRPWBM-SJBDXFSSSA-N	0	0	488.031	3.165	40	30		JGEBRN
COc1ccc(OC)c(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101304460	569790874	/nfs/dbraw/zinc/79/08/74/569790874.db2.gz	CTRGCIUCGGEQNN-CAYDIFKVSA-N	0	0	452.598	3.276	40	30		JGEBRN
COc1ccccc1N1C(=NC(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101306975	569790980	/nfs/dbraw/zinc/79/09/80/569790980.db2.gz	DGWXZZVVQNXIGL-NZEUXEMISA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccc(Cl)cc1N1C(=NC(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101307432	569791106	/nfs/dbraw/zinc/79/11/06/569791106.db2.gz	MYCSEJFUQIDZBZ-RLKXQLGISA-N	0	0	468.959	3.332	40	30		JGEBRN
COc1cc(OC)c(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000101310166	569791339	/nfs/dbraw/zinc/79/13/39/569791339.db2.gz	FNUSHNOODBJJFY-BFNGYNHWSA-N	0	0	498.985	3.340	40	30		JGEBRN
COc1cc(OC)c(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000101310074	569791371	/nfs/dbraw/zinc/79/13/71/569791371.db2.gz	FKEJSQZEBIJYFY-PTOKGBLOSA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1cc(OC)c(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000101310069	569791379	/nfs/dbraw/zinc/79/13/79/569791379.db2.gz	HFIFIBHLVKRRLN-CZHUJUOQSA-N	0	0	466.968	3.272	40	30		JGEBRN
CCOc1cc(Br)c(N2/C(=N\C(=O)CC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC	ZINC000101311286	569791535	/nfs/dbraw/zinc/79/15/35/569791535.db2.gz	CQEPHVYUIWDDNW-ZFUGZCFHSA-N	0	0	491.429	3.258	40	30		JGEBRN
CCOc1cc(Br)c(N2/C(=N\C(=O)CC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	ZINC000101311288	569791571	/nfs/dbraw/zinc/79/15/71/569791571.db2.gz	CQEPHVYUIWDDNW-RYCSHZHPSA-N	0	0	491.429	3.258	40	30		JGEBRN
Cc1ccccc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101312048	569791693	/nfs/dbraw/zinc/79/16/93/569791693.db2.gz	PXSBQWQWNNWJJA-UGJKGHESSA-N	0	0	450.969	3.329	40	30		JGEBRN
COc1cccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101313474	569792232	/nfs/dbraw/zinc/79/22/32/569792232.db2.gz	MPZZBTVBDVENAD-QNWGQDPCSA-N	0	0	450.969	3.193	40	30		JGEBRN
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	ZINC000101315399	569792629	/nfs/dbraw/zinc/79/26/29/569792629.db2.gz	NCKFJGJSNNOZTF-YVQFLURJSA-N	0	0	482.986	3.198	40	30		JGEBRN
CC(C)c1ccccc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101316751	569792842	/nfs/dbraw/zinc/79/28/42/569792842.db2.gz	FTLOMEIOLVLOSI-IGQVJXEMSA-N	0	0	481.640	3.326	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101318751	569793114	/nfs/dbraw/zinc/79/31/14/569793114.db2.gz	QMJZLOULHKSYNP-SCQYRGFBSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101318762	569793115	/nfs/dbraw/zinc/79/31/15/569793115.db2.gz	GZKXMAILEBKOEM-QNWGQDPCSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccc(CN2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101318432	569793178	/nfs/dbraw/zinc/79/31/78/569793178.db2.gz	PNPNEMAQYZHSCA-YMYHBSLRSA-N	0	0	464.996	3.188	40	30		JGEBRN
COc1ccc(CN2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101318407	569793201	/nfs/dbraw/zinc/79/32/01/569793201.db2.gz	JNUOZAONLWKSIH-RRQHQGNBSA-N	0	0	480.995	3.025	40	30		JGEBRN
C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](C)NC(=O)c1ccccc1	ZINC000039546192	569810175	/nfs/dbraw/zinc/81/01/75/569810175.db2.gz	QDNJYCJPAWCYLW-HXUWFJFHSA-N	0	0	490.633	3.396	40	30		JGEBRN
C=C1[C@@H](C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O	ZINC000102244532	569811283	/nfs/dbraw/zinc/81/12/83/569811283.db2.gz	GBOGMAARMMDZGR-LQFBGRKRSA-N	0	0	479.617	3.492	40	30		JGEBRN
COCC/N=c1/scc(-c2ccc(OC)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000102959827	569829938	/nfs/dbraw/zinc/82/99/38/569829938.db2.gz	BQTRLBQEDHAFCU-UQMGGKNZSA-N	0	0	456.480	3.291	40	30		JGEBRN
C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	ZINC000108993355	569860232	/nfs/dbraw/zinc/86/02/32/569860232.db2.gz	GYDFMHJLOJQPAR-NRFANRHFSA-N	0	0	495.605	3.284	40	30		JGEBRN
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CSc1ncnc2[nH]cnc21	ZINC000118929599	569863915	/nfs/dbraw/zinc/86/39/15/569863915.db2.gz	HKQBMMXSLNBLTI-GFSJTYNTSA-N	0	0	494.617	3.024	40	30		JGEBRN
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	ZINC000218185536	569882940	/nfs/dbraw/zinc/88/29/40/569882940.db2.gz	IWFVQXWWBOOCAM-DXIQSLLYSA-N	0	0	479.938	3.471	40	30		JGEBRN
C=CCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)s1	ZINC000222746215	569890128	/nfs/dbraw/zinc/89/01/28/569890128.db2.gz	KSBJNBUNTGGRFW-KRWDZBQOSA-N	0	0	466.654	3.429	40	30		JGEBRN
C=CCSc1nnc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)s1	ZINC000223657383	569919196	/nfs/dbraw/zinc/91/91/96/569919196.db2.gz	XWTJYHOSQGRPRM-HNNXBMFYSA-N	0	0	468.626	3.279	40	30		JGEBRN
C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)s1	ZINC000224877897	569961420	/nfs/dbraw/zinc/96/14/20/569961420.db2.gz	PRKATLFVZAMKBH-UHFFFAOYSA-N	0	0	466.654	3.429	40	30		JGEBRN
C=CCN(c1cccc(NC(=O)c2cccc(I)c2)c1)S(C)(=O)=O	ZINC000224965313	569965637	/nfs/dbraw/zinc/96/56/37/569965637.db2.gz	FDRSMYCDLNMLJZ-UHFFFAOYSA-N	0	0	456.305	3.496	40	30		JGEBRN
Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc4c(c3)OCO4)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	ZINC000225641291	570011662	/nfs/dbraw/zinc/01/16/62/570011662.db2.gz	UOCOPFVSQSFKGJ-SXWKCWPCSA-N	0	0	459.520	3.126	40	30		JGEBRN
C=CCSc1nnc(NC(=O)CCCN(c2ccc(OCC)cc2)S(C)(=O)=O)s1	ZINC000225771944	570020869	/nfs/dbraw/zinc/02/08/69/570020869.db2.gz	DLWQNGMBMVWRHV-UHFFFAOYSA-N	0	0	456.615	3.400	40	30		JGEBRN
C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)s1	ZINC000225825553	570023647	/nfs/dbraw/zinc/02/36/47/570023647.db2.gz	QIUJKDNXGUPDLU-UHFFFAOYSA-N	0	0	452.627	3.305	40	30		JGEBRN
CCN(CC)c1ccc(CN=Nc2nc3nonc3nc2Nc2ccc(Br)cc2)c(O)c1	ZINC000408721244	570026882	/nfs/dbraw/zinc/02/68/82/570026882.db2.gz	NJNCJMQACJFXLV-FMCGGJTJSA-N	0	0	497.357	3.361	40	30		JGEBRN
O=[N+]([O-])c1ccc(COc2ccc(CN=Nc3ncc(F)c(N4CCOCC4)n3)cc2)cc1	ZINC000408728923	570028609	/nfs/dbraw/zinc/02/86/09/570028609.db2.gz	ATKVPBNRQYCAMW-MXAYSNPKSA-N	0	0	452.446	3.386	40	30		JGEBRN
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2	ZINC000408833144	570052943	/nfs/dbraw/zinc/05/29/43/570052943.db2.gz	TUDUKRIWJHGMBS-FVIVVMBBSA-N	0	0	472.566	3.119	40	30		JGEBRN
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccccc4O)c(=O)n32)cc1	ZINC000408852012	570055799	/nfs/dbraw/zinc/05/57/99/570055799.db2.gz	PKSUEIRSDQWQBE-QFVBLGFASA-N	0	0	476.554	3.069	40	30		JGEBRN
NC(=S)N/N=C/c1cc(Br)c(OS(=O)(=O)c2ccccc2)c(Br)c1	ZINC000408898710	570067915	/nfs/dbraw/zinc/06/79/15/570067915.db2.gz	MKDQIUJPKMTHIH-QGMBQPNBSA-N	0	0	493.202	3.146	40	30		JGEBRN
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)C(=O)NC1=S	ZINC000408903668	570070128	/nfs/dbraw/zinc/07/01/28/570070128.db2.gz	VWFMCVUNSHDWCR-LDADJPATSA-N	0	0	467.503	3.385	40	30		JGEBRN
COc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc(OC)c1O	ZINC000408929933	570079518	/nfs/dbraw/zinc/07/95/18/570079518.db2.gz	PVMSUZBAICHSIH-QIEPSYMVSA-N	0	0	455.536	3.480	40	30		JGEBRN
C#CCOc1c(I)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1OC	ZINC000409020091	570102626	/nfs/dbraw/zinc/10/26/26/570102626.db2.gz	LVXRMQYHQNIWFA-LFIBNONCSA-N	0	0	474.254	3.409	40	30		JGEBRN
C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(N)=O	ZINC000254556375	570105899	/nfs/dbraw/zinc/10/58/99/570105899.db2.gz	NMXALQYGUFIYGG-UHFFFAOYSA-N	0	0	499.365	3.341	40	30		JGEBRN
C#CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c2ccccc21	ZINC000409045256	570108578	/nfs/dbraw/zinc/10/85/78/570108578.db2.gz	IFXLZSDSFPZFTJ-ZMIGGIFCSA-N	0	0	481.577	3.386	40	30		JGEBRN
C=CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cccc1OC	ZINC000409046844	570108934	/nfs/dbraw/zinc/10/89/34/570108934.db2.gz	KXMDVMGTZSNJRH-BTZCDPCDSA-N	0	0	490.581	3.372	40	30		JGEBRN
C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c1	ZINC000409048248	570109219	/nfs/dbraw/zinc/10/92/19/570109219.db2.gz	VVQUZIATGLZBLP-HWYOBBEWSA-N	0	0	460.555	3.363	40	30		JGEBRN
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC#C)C2=O)cc1OCC	ZINC000409053254	570110619	/nfs/dbraw/zinc/11/06/19/570110619.db2.gz	BMINETYUARUCKH-RVDMUPIBSA-N	0	0	467.284	3.371	40	30		JGEBRN
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccccc2OCC(=O)OC)C1=O	ZINC000409055364	570111520	/nfs/dbraw/zinc/11/15/20/570111520.db2.gz	ZCXVCEJCKLFHBL-AQTBWJFISA-N	0	0	467.499	3.100	40	30		JGEBRN
C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc1OC	ZINC000409059370	570113281	/nfs/dbraw/zinc/11/32/81/570113281.db2.gz	WUTNYNHDSMVVFA-ZHZULCJRSA-N	0	0	464.543	3.417	40	30		JGEBRN
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)c(O)c(OC)c2)C1=O	ZINC000409090273	570124598	/nfs/dbraw/zinc/12/45/98/570124598.db2.gz	LWAQFPUIOLUIBX-WQLSENKSSA-N	0	0	456.314	3.121	40	30		JGEBRN
C#CCOc1c(Br)cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OCC	ZINC000409126360	570138059	/nfs/dbraw/zinc/13/80/59/570138059.db2.gz	NPNLDDMKGPKVEQ-KRWDZBQOSA-N	0	0	476.323	3.324	40	30		JGEBRN
CCOc1cc(Br)c([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	ZINC000409138961	570143643	/nfs/dbraw/zinc/14/36/43/570143643.db2.gz	KNKBSENRVURYCT-INIZCTEOSA-N	0	0	452.301	3.321	40	30		JGEBRN
CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc(I)c1OC	ZINC000409146911	570147468	/nfs/dbraw/zinc/14/74/68/570147468.db2.gz	UHWNUXSKLFTFBE-OAHLLOKOSA-N	0	0	499.301	3.163	40	30		JGEBRN
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1[N+](=O)[O-]	ZINC000409181343	570159316	/nfs/dbraw/zinc/15/93/16/570159316.db2.gz	BCHDYARFDCIZRH-ZOVQAKDCSA-N	0	0	482.448	3.270	40	30		JGEBRN
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1OC	ZINC000409193081	570162604	/nfs/dbraw/zinc/16/26/04/570162604.db2.gz	BKHMOYDQYJAQCJ-MTJSOVHGSA-N	0	0	480.498	3.153	40	30		JGEBRN
CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)c(I)c2)C1=O	ZINC000409193702	570162846	/nfs/dbraw/zinc/16/28/46/570162846.db2.gz	LJZFXQDHFWOGEX-CXUHLZMHSA-N	0	0	459.243	3.264	40	30		JGEBRN
C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@]21C(=O)Nc2ccc(Br)cc21	ZINC000261363467	570168097	/nfs/dbraw/zinc/16/80/97/570168097.db2.gz	SMNKLIPCJCTXPN-HXUWFJFHSA-O	0	0	469.344	3.256	40	30		JGEBRN
O=C(COc1ccc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)cc1)N1CCOCC1	ZINC000409230818	570177696	/nfs/dbraw/zinc/17/76/96/570177696.db2.gz	FYCQVOACOMXZLE-UNOMPAQXSA-N	0	0	457.939	3.469	40	30		JGEBRN
Cc1ccc(S(=O)(=O)N2C[C@H](c3ccccc3)N(Cc3ccccc3)[C@](C#N)(CO)C2)cc1	ZINC000306145348	570178845	/nfs/dbraw/zinc/17/88/45/570178845.db2.gz	CERYWAAUUQJBTC-FTJBHMTQSA-N	0	0	461.587	3.498	40	30		JGEBRN
C#CCOc1c(I)cc(/C=C2/NC(=O)N(CCC)C2=O)cc1OCC	ZINC000409241270	570182000	/nfs/dbraw/zinc/18/20/00/570182000.db2.gz	JXRFGSKOFXTMLY-GXDHUFHOSA-N	0	0	454.264	3.005	40	30		JGEBRN
Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)S2)cc1C	ZINC000409254502	570186600	/nfs/dbraw/zinc/18/66/00/570186600.db2.gz	XMZJSQVAURCHQP-STZFKDTASA-N	0	0	451.548	3.433	40	30		JGEBRN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	ZINC000408545676	570192914	/nfs/dbraw/zinc/19/29/14/570192914.db2.gz	MFKDBIRKPHSAJJ-UHFFFAOYSA-N	0	0	456.351	3.314	40	30		JGEBRN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC#N)c([N+](=O)[O-])c1	ZINC000409296763	570195617	/nfs/dbraw/zinc/19/56/17/570195617.db2.gz	IYYVTMPFNLGPGS-UHFFFAOYSA-N	0	0	486.282	3.423	40	30		JGEBRN
NC(=O)COc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc1[N+](=O)[O-]	ZINC000409307212	570198323	/nfs/dbraw/zinc/19/83/23/570198323.db2.gz	RYAWOIHRVXBTOQ-UHFFFAOYSA-N	0	0	483.440	3.464	40	30		JGEBRN
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(N)=O)c1	ZINC000409312015	570199256	/nfs/dbraw/zinc/19/92/56/570199256.db2.gz	JGXRDUANTLDBDK-UHFFFAOYSA-N	0	0	457.328	3.248	40	30		JGEBRN
C=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@@H]2C[C@@H]2C(C)(C)CC[C@@H](OC(C)=O)[C@@]2(C)[C@@H]3[C@H](OC(C)=O)C[C@@]14O	ZINC000004268182	194386781	/nfs/dbraw/zinc/38/67/81/194386781.db2.gz	BJSFYXGNTILBOB-SLMSEKOMSA-N	0	0	490.593	3.092	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)c(OC)cc1OC	ZINC000004763862	194396758	/nfs/dbraw/zinc/39/67/58/194396758.db2.gz	UVUNANGHXYAUIT-VYALMSHHSA-N	0	0	487.549	3.277	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)cc1OC	ZINC000004766013	194397176	/nfs/dbraw/zinc/39/71/76/194397176.db2.gz	UREYGGMYDYSRCB-NQZBTDCJSA-N	0	0	457.523	3.268	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1coc2ccccc2c1=O	ZINC000004766255	194397352	/nfs/dbraw/zinc/39/73/52/194397352.db2.gz	HIMZSKCPZKZFHI-DYHNYNMBSA-N	0	0	465.502	3.358	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)ccc1OC	ZINC000004767637	194398335	/nfs/dbraw/zinc/39/83/35/194398335.db2.gz	HUDXMJQZAVOTBN-NQZBTDCJSA-N	0	0	457.523	3.268	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)c(OC)c1OC	ZINC000004787399	194399004	/nfs/dbraw/zinc/39/90/04/194399004.db2.gz	UPFNEZNYTXQDJX-YHBQJITHSA-N	0	0	487.549	3.277	40	30		JGEBRN
C/C(=N\NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)c1cccc(Br)c1	ZINC000009636278	194839453	/nfs/dbraw/zinc/83/94/53/194839453.db2.gz	PGFRPXBPQGNLQJ-UDWIEESQSA-N	0	0	455.403	3.410	40	30		JGEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@]12c1ccccc1N(C(C)=O)C2=O	ZINC000009926775	195024725	/nfs/dbraw/zinc/02/47/25/195024725.db2.gz	QOEXAMCICIKAQC-CHAGWJKLSA-N	0	0	490.487	3.121	40	30		JGEBRN
C#CCOc1c(I)cc(/C=N/NCc2ccccc2OC)cc1OC	ZINC000020763132	195219286	/nfs/dbraw/zinc/21/92/86/195219286.db2.gz	CSXJICXUHDEOKP-CIAFOILYSA-N	0	0	450.276	3.444	40	30		JGEBRN
COC(=O)C1=C(C)N(c2ccccc2)C(=Cc2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)C1=O	ZINC000058882356	195386107	/nfs/dbraw/zinc/38/61/07/195386107.db2.gz	DFLYRNGSKJOBMV-PZLPMSIKSA-N	0	0	476.529	3.238	40	30		JGEBRN
CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(I)c1OCC#N	ZINC000059105006	195388495	/nfs/dbraw/zinc/38/84/95/195388495.db2.gz	DAFZFWGFZFFESJ-QEIQMOKMSA-N	0	0	457.293	3.124	40	30		JGEBRN
Cc1ccc(C)c(Cn2c(N=NCc3ccc(Br)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1	ZINC000096306623	130057287	/nfs/dbraw/zinc/05/72/87/130057287.db2.gz	HDBZUPJEBUPLDT-BRJLIKDPSA-N	0	0	495.381	3.307	40	30		JGEBRN
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC(C)(C)C)c1ccc(OC)cc1	ZINC000012492521	518729612	/nfs/dbraw/zinc/72/96/12/518729612.db2.gz	YBPIOVJXJAYAAF-QFIPXVFZSA-N	0	0	456.543	3.381	40	30		JGEBRN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)N(CCc2ccc(OC)cc2)C1=S	ZINC000015319026	518842492	/nfs/dbraw/zinc/84/24/92/518842492.db2.gz	WVOLMRUNADNAMM-OAQYLSRUSA-N	0	0	453.564	3.259	40	30		JGEBRN
C=CCOC(=O)N=c1[nH]c2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NC(C)C	ZINC000004237008	518975389	/nfs/dbraw/zinc/97/53/89/518975389.db2.gz	XGKJKNWRBUZFAF-CUBWWMDSSA-N	0	0	465.616	3.208	40	30	biogenic,in-vitro	JGEBRN
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	ZINC000032639333	519447894	/nfs/dbraw/zinc/44/78/94/519447894.db2.gz	KLZRRHAZLHHEFY-PTTFWAKNSA-N	0	0	451.795	3.360	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC	ZINC000033834266	520208605	/nfs/dbraw/zinc/20/86/05/520208605.db2.gz	BNUXFNHTTFDCHM-ORPRQENYSA-N	0	0	487.549	3.279	40	30		JGEBRN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC	ZINC000020561715	520254668	/nfs/dbraw/zinc/25/46/68/520254668.db2.gz	WODLHXOBZNBHGL-GJULWVSJSA-N	0	0	471.550	3.278	40	30		JGEBRN
CCCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1	ZINC000020561917	520431823	/nfs/dbraw/zinc/43/18/23/520431823.db2.gz	OTXOXUMYXPLRDN-GNSUPJDDSA-N	0	0	471.550	3.278	40	30		JGEBRN
CCN(CC)S(=O)(=O)c1ccc(N=NCc2cc(OC)c(OC)cc2OC)c([N+](=O)[O-])c1	ZINC000009442993	520799104	/nfs/dbraw/zinc/79/91/04/520799104.db2.gz	KIAZSJFKSMYFLQ-FYJGNVAPSA-N	0	0	466.516	3.097	40	30		JGEBRN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(O)c1	ZINC000002806104	521710001	/nfs/dbraw/zinc/71/00/01/521710001.db2.gz	NDEIPTGPBLIWOR-XFPJRNFQSA-N	0	0	489.590	3.310	40	30		JGEBRN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000033695251	521710133	/nfs/dbraw/zinc/71/01/33/521710133.db2.gz	VKVWMLFDDZENDF-YIILKADPSA-N	0	0	487.574	3.325	40	30		JGEBRN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OC)c1	ZINC000035877291	521710211	/nfs/dbraw/zinc/71/02/11/521710211.db2.gz	BPKRQVIVOCMHJV-XFPJRNFQSA-N	0	0	489.590	3.310	40	30		JGEBRN
COC(=O)c1ccc(CN=Nc2nc(Nc3cc(C)ccc3C)nc(N3CCOCC3)n2)cc1	ZINC000006244714	521937981	/nfs/dbraw/zinc/93/79/81/521937981.db2.gz	XJWLBCIGBHYFJS-MFKUBSTISA-N	0	0	461.526	3.301	40	30		JGEBRN
COc1cc(C=Nn2cnnc2N=NCc2cc(Cl)c(O)c(OC)c2)cc(Cl)c1O	ZINC000016195042	521996249	/nfs/dbraw/zinc/99/62/49/521996249.db2.gz	HEPRDHVGRMPUIJ-LOBYUAABSA-N	0	0	451.270	3.342	40	30		JGEBRN
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1	ZINC000035898319	522238287	/nfs/dbraw/zinc/23/82/87/522238287.db2.gz	NLTZKKWSLMIBDE-RQPRICHHSA-N	0	0	487.549	3.364	40	30		JGEBRN
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OC)c1	ZINC000035898337	522238409	/nfs/dbraw/zinc/23/84/09/522238409.db2.gz	WFYVXASYNUSJTP-KAWZKRMWSA-N	0	0	457.523	3.356	40	30		JGEBRN
COCC/N=c1\scc(-c2ccc(OC)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000015910371	522830935	/nfs/dbraw/zinc/83/09/35/522830935.db2.gz	BQTRLBQEDHAFCU-CUKKBAJXSA-N	0	0	456.480	3.291	40	30		JGEBRN
COCCCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\S(=O)(=O)c1ccccc1	ZINC000016661827	523292678	/nfs/dbraw/zinc/29/26/78/523292678.db2.gz	DBIFNSVTNVVEES-COPMAWBXSA-N	0	0	475.592	3.049	40	30		JGEBRN
COc1ccc(Br)cc1/C=c1/sc(=C(C#N)C#N)n(-c2ccccc2C)c1=O	ZINC000033787354	523491811	/nfs/dbraw/zinc/49/18/11/523491811.db2.gz	OGLYIMNFQDQUCU-VXLYETTFSA-N	0	0	452.333	3.005	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)c(Cl)c2)cc1	ZINC000032507271	523886369	/nfs/dbraw/zinc/88/63/69/523886369.db2.gz	VNNGPIFFTDKRHB-DZNXQGIDSA-N	0	0	468.959	3.332	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2Cl)cc1OC	ZINC000032502619	523886704	/nfs/dbraw/zinc/88/67/04/523886704.db2.gz	HHQBVOMVICYGMJ-JFHYSVCESA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2)cc1	ZINC000032506739	523887274	/nfs/dbraw/zinc/88/72/74/523887274.db2.gz	IPVKQARMVIBFKI-SCQYRGFBSA-N	0	0	495.420	3.302	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)c(OC)c1	ZINC000004786819	523941714	/nfs/dbraw/zinc/94/17/14/523941714.db2.gz	IZKUVSALUQSCAC-DRWCTHJISA-N	0	0	457.523	3.268	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(OC)cc1	ZINC000004763593	523944166	/nfs/dbraw/zinc/94/41/66/523944166.db2.gz	DVQVKZAYPXBBLE-RBQRDFNRSA-N	0	0	471.550	3.276	40	30		JGEBRN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	ZINC000020561960	524007625	/nfs/dbraw/zinc/00/76/25/524007625.db2.gz	NIKGDTUCQBHUSZ-NBEPNCHPSA-N	0	0	457.523	3.356	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	ZINC000032507497	524376981	/nfs/dbraw/zinc/37/69/81/524376981.db2.gz	HPAZCQSRPRNQOC-RLKXQLGISA-N	0	0	468.959	3.332	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000032507715	524383606	/nfs/dbraw/zinc/38/36/06/524383606.db2.gz	VEZLXMOCRLVHOQ-JITNXMJGSA-N	0	0	480.995	3.201	40	30		JGEBRN
Cc1c(N/N=C(\C#N)C(=O)c2ccc(I)cc2)c(=O)n(-c2ccccc2)n1C	ZINC000000831244	525822158	/nfs/dbraw/zinc/82/21/58/525822158.db2.gz	MFRWJXQRHMYWLE-HAVVHWLPSA-N	0	0	485.285	3.263	40	30		JGEBRN
N#Cc1cccc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3Cc3ccc(F)cc3)cc2)c1	ZINC000077353600	526701239	/nfs/dbraw/zinc/70/12/39/526701239.db2.gz	TXLCAERLQMCZPR-ILBGXUMGSA-N	0	0	459.477	3.411	40	30	biogenic,in-vitro	JGEBRN
O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	ZINC000032505553	527221029	/nfs/dbraw/zinc/22/10/29/527221029.db2.gz	LYQKNAMJYVJPPC-JLBSRVSVSA-N	0	0	456.923	3.462	40	30		JGEBRN
COc1ccc(/C(=N\NC(=S)NN)[C@@H](c2ccc(OC)cc2)[C@@H]2c3ccccc3OC2=O)cc1	ZINC000102956504	536560593	/nfs/dbraw/zinc/56/05/93/536560593.db2.gz	FAEGECRBIMIFGK-WSHAYEMLSA-N	0	0	476.558	3.232	40	30		JGEBRN
O=[N+]([O-])c1ccc(S(=O)(=O)OCc2cccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1	ZINC000001728597	553984943	/nfs/dbraw/zinc/98/49/43/553984943.db2.gz	LKHOJUPKPMALKO-UHFFFAOYSA-N	0	0	494.459	3.176	40	30		JGEBRN
COC(=O)c1ccn(CSc2nncn2/N=C/c2cccc(OC(F)(F)C(F)F)c2)n1	ZINC000002733891	554318148	/nfs/dbraw/zinc/31/81/48/554318148.db2.gz	BEKGEHTWTUNZLD-LIMNOBDPSA-N	0	0	458.397	3.130	40	30		JGEBRN
COc1ccc(/C=N/c2cnn(C)c2C(=O)NCc2ccco2)cc1CN1CCSCC1	ZINC000002797820	554351227	/nfs/dbraw/zinc/35/12/27/554351227.db2.gz	IRLUVQIUSDTRLT-ZMOGYAJESA-N	0	0	453.568	3.251	40	30		JGEBRN
N#CCc1ccc(C(C#N)=C(CCCC(=O)Nc2cccc([N+](=O)[O-])c2)NNC(N)=S)cc1	ZINC000005811473	554494445	/nfs/dbraw/zinc/49/44/45/554494445.db2.gz	OUZVIHFOWTXPSP-BQONFIEISA-N	0	0	463.523	3.266	40	30		JGEBRN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1	ZINC000008834235	554731980	/nfs/dbraw/zinc/73/19/80/554731980.db2.gz	JWNRLSIIPPIZQI-RSTPCFTMSA-N	0	0	457.577	3.453	40	30		JGEBRN
COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	ZINC000008926901	554824336	/nfs/dbraw/zinc/82/43/36/554824336.db2.gz	QRUQAGKIQBTHDS-QHCPKHFHSA-N	0	0	466.534	3.010	40	30		JGEBRN
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccc2c(c1)OCO2	ZINC000019858555	555519256	/nfs/dbraw/zinc/51/92/56/555519256.db2.gz	HIBTZXAZKZYBSE-OREJSRFESA-N	0	0	481.526	3.411	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C	ZINC000010127240	555633492	/nfs/dbraw/zinc/63/34/92/555633492.db2.gz	LZYJPYSSIAWGDH-AEFFLSMTSA-N	0	0	487.626	3.198	40	30		JGEBRN
CCOC(=O)c1sc(NC(=O)CSc2nnc(NN=C(C)c3cccnc3)[nH]2)c(C#N)c1C	ZINC000020167964	555678370	/nfs/dbraw/zinc/67/83/70/555678370.db2.gz	XKAHWQIWQCOPJW-BRJLIKDPSA-N	0	0	484.567	3.185	40	30		JGEBRN
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)cc1	ZINC000010339266	555693547	/nfs/dbraw/zinc/69/35/47/555693547.db2.gz	OYIGQENACMOOBV-QFIPXVFZSA-N	0	0	458.514	3.229	40	30		JGEBRN
COc1ccc(O)c(C=NNc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)[nH]2)c1	ZINC000020228845	555719478	/nfs/dbraw/zinc/71/94/78/555719478.db2.gz	OWOSETTWELRHLA-LSFURLLWSA-N	0	0	469.552	3.118	40	30		JGEBRN
COc1ccccc1CNC(=O)CSc1nnc(NN=Cc2cccc(Br)c2)[nH]1	ZINC000020274861	555749599	/nfs/dbraw/zinc/74/95/99/555749599.db2.gz	PSSHSKYFWREIDL-LSHDLFTRSA-N	0	0	475.372	3.430	40	30		JGEBRN
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OC	ZINC000014257360	555757030	/nfs/dbraw/zinc/75/70/30/555757030.db2.gz	YJDQDAVOEYEDRL-KZVLXBEFSA-N	0	0	490.581	3.372	40	30		JGEBRN
Cc1ccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020309324	555766146	/nfs/dbraw/zinc/76/61/46/555766146.db2.gz	VOHXPHRGSWYOBF-QHCPKHFHSA-N	0	0	450.535	3.310	40	30		JGEBRN
COC(=O)COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1	ZINC000014408203	555809272	/nfs/dbraw/zinc/80/92/72/555809272.db2.gz	VLDNRPLPSCBFIN-LBNSCNNUSA-N	0	0	466.493	3.465	40	30		JGEBRN
CCC(C)(C)n1nnnc1[C@H](c1cccc(C#N)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000022931188	555984206	/nfs/dbraw/zinc/98/42/06/555984206.db2.gz	SAEZEAAUKBLMMT-DEOSSOPVSA-N	0	0	473.581	3.326	40	30		JGEBRN
C=CCN(C(=O)c1csnn1)[C@H](C(=O)NCCc1ccccc1)c1cccc(OC)c1OC	ZINC000012874160	556121542	/nfs/dbraw/zinc/12/15/42/556121542.db2.gz	AZVIXIDFMYOQDD-NRFANRHFSA-N	0	0	466.563	3.284	40	30		JGEBRN
CCOC(=O)[C@](C#N)(CCC(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](C)COC(C)=O	ZINC000016999895	556199483	/nfs/dbraw/zinc/19/94/83/556199483.db2.gz	ANTBCUXMEHZINS-JMTZINTHSA-N	0	0	463.447	3.343	40	30		JGEBRN
N#CCc1ccc(C(C#N)=C(CCCC(=O)Nc2cccc([N+](=O)[O-])c2)NNC(N)=S)cc1	ZINC000017188808	556235927	/nfs/dbraw/zinc/23/59/27/556235927.db2.gz	OUZVIHFOWTXPSP-YADXCZPOSA-N	0	0	463.523	3.266	40	30		JGEBRN
NNC(=S)NN=C(c1nc2ccc(Cl)cc2[nH]c1=O)[C@@H](O)c1ccc(Cl)cc1Cl	ZINC000017213170	556242222	/nfs/dbraw/zinc/24/22/22/556242222.db2.gz	KFPLYISDELFVFF-SQAVSUBZSA-N	0	0	471.757	3.071	40	30		JGEBRN
NNC(=S)NN=C(c1nc2ccc(Cl)cc2[nH]c1=O)[C@H](O)c1ccc(Cl)cc1Cl	ZINC000017213172	556242230	/nfs/dbraw/zinc/24/22/30/556242230.db2.gz	KFPLYISDELFVFF-VSRRSJTHSA-N	0	0	471.757	3.071	40	30		JGEBRN
CCOC(=O)COc1ccc(/C=C/C(=O)C(=O)/C=C/c2ccc(OCC(=O)OCC)cc2)cc1	ZINC000027825301	556308520	/nfs/dbraw/zinc/30/85/20/556308520.db2.gz	KXHHZIZWIFZVLC-KAVGSWPWSA-N	0	0	466.486	3.435	40	30		JGEBRN
CCOC(=O)C(C#N)=NNc1ccc(-n2c(C)nc3ccc(Br)cc3c2=O)cc1	ZINC000031894956	556409678	/nfs/dbraw/zinc/40/96/78/556409678.db2.gz	DSCSLGSXQXLVSS-BWAHOGKJSA-N	0	0	454.284	3.311	40	30		JGEBRN
Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc(C[C@@H](O)N2CCOCC2)cc1	ZINC000032099456	556415945	/nfs/dbraw/zinc/41/59/45/556415945.db2.gz	DMMPZNUAPGTSCK-SWOYFSSUSA-N	0	0	455.518	3.317	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)cc1OC	ZINC000032504064	556438326	/nfs/dbraw/zinc/43/83/26/556438326.db2.gz	BUOVUIABCRGFDU-QSXARVNPSA-N	0	0	495.022	3.197	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2OC)cc1	ZINC000032504890	556438925	/nfs/dbraw/zinc/43/89/25/556438925.db2.gz	XMIZXVFYNWZTPP-PPFPCCQSSA-N	0	0	480.995	3.201	40	30		JGEBRN
O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	ZINC000032504956	556438943	/nfs/dbraw/zinc/43/89/43/556438943.db2.gz	SGEJSZFXVSDYFN-SFEXGQDGSA-N	0	0	465.394	3.293	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	ZINC000032505005	556439245	/nfs/dbraw/zinc/43/92/45/556439245.db2.gz	BNLBJJAIDSRKRC-OAVRJRIGSA-N	0	0	495.420	3.302	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2)cc1	ZINC000032506733	556440222	/nfs/dbraw/zinc/44/02/22/556440222.db2.gz	IPVKQARMVIBFKI-UGJKGHESSA-N	0	0	495.420	3.302	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)c(Cl)c2)cc1	ZINC000032507270	556440553	/nfs/dbraw/zinc/44/05/53/556440553.db2.gz	VNNGPIFFTDKRHB-PKBLUPHSSA-N	0	0	468.959	3.332	40	30		JGEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	ZINC000032507483	556441619	/nfs/dbraw/zinc/44/16/19/556441619.db2.gz	OBBVGEPFUJGKLY-ZKACAFABSA-N	0	0	456.923	3.462	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)cc1	ZINC000032508095	556442878	/nfs/dbraw/zinc/44/28/78/556442878.db2.gz	BFVFOJWQPXCROU-LNQCCUSDSA-N	0	0	450.969	3.193	40	30		JGEBRN
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1)c1ccccc1	ZINC000032639556	556458570	/nfs/dbraw/zinc/45/85/70/556458570.db2.gz	YTVYLNHUVPQMFJ-SJTPKYKMSA-N	0	0	498.367	3.206	40	30		JGEBRN
COc1ccc(CN2C(=O)CO[C@H](c3ccc(NC(=O)c4cccc(C#N)c4)cc3)[C@H]2CO)cc1	ZINC000072321353	560076498	/nfs/dbraw/zinc/07/64/98/560076498.db2.gz	CYYJIVVLOBALDK-AOYPEHQESA-N	0	0	471.513	3.280	40	30	biogenic,in-vitro	JGEBRN
COc1ccc(CN2C(=O)CO[C@H](c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)[C@H]2CO)cc1	ZINC000072321328	560076521	/nfs/dbraw/zinc/07/65/21/560076521.db2.gz	CQTWJVLIOPEVFH-AOYPEHQESA-N	0	0	471.513	3.280	40	30	biogenic,in-vitro	JGEBRN
c1ccc(COc2ccccc2CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1	ZINC000059514538	569606501	/nfs/dbraw/zinc/60/65/01/569606501.db2.gz	TZVSPMINAXJLEI-NLRVBDNBSA-N	0	0	459.554	3.333	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1	ZINC000033579078	569628139	/nfs/dbraw/zinc/62/81/39/569628139.db2.gz	PLFKNPLZQJSKJI-UHFFFAOYSA-N	0	0	479.562	3.220	40	30		JGEBRN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(F)cc1	ZINC000033729051	569632438	/nfs/dbraw/zinc/63/24/38/569632438.db2.gz	JJOBZQJBQLUDJB-RFVSGWPVSA-N	0	0	459.514	3.409	40	30		JGEBRN
C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	ZINC000033737225	569632864	/nfs/dbraw/zinc/63/28/64/569632864.db2.gz	OZLLHAOROKTZIN-NRFANRHFSA-N	0	0	495.605	3.284	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(OC)cc1OC	ZINC000033782067	569634636	/nfs/dbraw/zinc/63/46/36/569634636.db2.gz	MGFBNJMQROFRIL-XOJPMGEXSA-N	0	0	487.549	3.279	40	30		JGEBRN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000033834363	569636084	/nfs/dbraw/zinc/63/60/84/569636084.db2.gz	QCNZUIHJFRXXQC-RFVSGWPVSA-N	0	0	486.521	3.178	40	30		JGEBRN
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@@H](O)CC(=O)ON)[C@H]21	ZINC000067665378	569689015	/nfs/dbraw/zinc/68/90/15/569689015.db2.gz	VNPDMGILLUFNDT-SRIRLJBESA-N	0	0	451.604	3.438	40	30	in-vitro	JGEBRN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1	ZINC000085936829	569716498	/nfs/dbraw/zinc/71/64/98/569716498.db2.gz	RKGTTWCPKNBJOY-RFVSGWPVSA-N	0	0	486.521	3.096	40	30		JGEBRN
CCO[C@@H]1C(=O)NC2=C(C1=O)[C@@H](c1ccc(Br)cc1)c1c(=O)oc3ccccc3c1O2	ZINC000100351079	569757882	/nfs/dbraw/zinc/75/78/82/569757882.db2.gz	KEHPFDMFFATBEF-QRWLVFNGSA-N	0	0	482.286	3.395	40	30		JGEBRN
CC(=N\NS(=O)(=O)c1ccc(C)cc1)/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccccc1	ZINC000100934615	569776408	/nfs/dbraw/zinc/77/64/08/569776408.db2.gz	DKCBNEJNHZPIEH-WDGDOUNGSA-N	0	0	484.603	3.340	40	30		JGEBRN
CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	ZINC000100972841	569778186	/nfs/dbraw/zinc/77/81/86/569778186.db2.gz	BPLHDEXVVIPNBK-UFIXSJTLSA-N	0	0	496.408	3.487	40	30		JGEBRN
CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	ZINC000100972662	569778227	/nfs/dbraw/zinc/77/82/27/569778227.db2.gz	FNNZKYBAQZSQLQ-CULCSUMMSA-N	0	0	453.492	3.002	40	30		JGEBRN
COc1ccc(OCC(=O)N2CCN(c3oc(/C=C/c4cccc([N+](=O)[O-])c4)nc3C#N)CC2)cc1	ZINC000036629118	569779278	/nfs/dbraw/zinc/77/92/78/569779278.db2.gz	KLSMXHOJZXLMJQ-BJMVGYQFSA-N	0	0	489.488	3.361	40	30		JGEBRN
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1)c1ccccc1	ZINC000101104081	569782970	/nfs/dbraw/zinc/78/29/70/569782970.db2.gz	PHQLTOXYABSMHE-SJTPKYKMSA-N	0	0	451.367	3.364	40	30		JGEBRN
CN(C)c1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101300046	569790277	/nfs/dbraw/zinc/79/02/77/569790277.db2.gz	CPOHNVIKXJRJGY-SJYAKKJOSA-N	0	0	464.012	3.250	40	30		JGEBRN
CCN(CC)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301286	569790363	/nfs/dbraw/zinc/79/03/63/569790363.db2.gz	VADSGZHIHURCBI-KDAGDKNYSA-N	0	0	473.620	3.213	40	30		JGEBRN
CCN(CC)c1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301539	569790436	/nfs/dbraw/zinc/79/04/36/569790436.db2.gz	BUFPGMWDIAWMST-FGPRKXIKSA-N	0	0	487.647	3.386	40	30		JGEBRN
Cc1ccc(CN2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301790	569790543	/nfs/dbraw/zinc/79/05/43/569790543.db2.gz	OVTIKJJPBVBZLM-YMYHBSLRSA-N	0	0	464.996	3.324	40	30		JGEBRN
CC(C)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101302569	569790548	/nfs/dbraw/zinc/79/05/48/569790548.db2.gz	DULSWYKBVRALIO-LYZRNWSOSA-N	0	0	481.640	3.326	40	30		JGEBRN
COc1ccc(CCN2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101302726	569790629	/nfs/dbraw/zinc/79/06/29/569790629.db2.gz	DWTLTCLEKBLYSB-FDYMNBFWSA-N	0	0	479.023	3.231	40	30		JGEBRN
Cc1ccc(Cl)cc1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101303310	569790748	/nfs/dbraw/zinc/79/07/48/569790748.db2.gz	SFKMYBGYIVVGMS-LNQCCUSDSA-N	0	0	450.969	3.329	40	30		JGEBRN
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101303598	569790762	/nfs/dbraw/zinc/79/07/62/569790762.db2.gz	MPWLJLFZJRPWBM-CCPSXUOJSA-N	0	0	488.031	3.165	40	30		JGEBRN
COc1ccc(OC)c(N2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101304503	569790823	/nfs/dbraw/zinc/79/08/23/569790823.db2.gz	IWTOIHSVMBKWSR-FYSZDROOSA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1ccc(OC)c(N2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101304507	569790870	/nfs/dbraw/zinc/79/08/70/569790870.db2.gz	IWTOIHSVMBKWSR-DGJSXLQFSA-N	0	0	480.995	3.201	40	30		JGEBRN
Cc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101305639	569790996	/nfs/dbraw/zinc/79/09/96/569790996.db2.gz	GFLMLQOAPWLUBZ-QNWGQDPCSA-N	0	0	450.969	3.329	40	30		JGEBRN
COc1ccccc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101306929	569791000	/nfs/dbraw/zinc/79/10/00/569791000.db2.gz	HKMJVNMWUMEKCI-OAVRJRIGSA-N	0	0	466.968	3.029	40	30		JGEBRN
COc1ccccc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101306934	569791002	/nfs/dbraw/zinc/79/10/02/569791002.db2.gz	HKMJVNMWUMEKCI-NZEUXEMISA-N	0	0	466.968	3.029	40	30		JGEBRN
COc1ccc(Cl)cc1N1C(=NC(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101307223	569791027	/nfs/dbraw/zinc/79/10/27/569791027.db2.gz	RLIREPWMNRUIHU-ZRFXMRQPSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccc(Cl)cc1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101307309	569791097	/nfs/dbraw/zinc/79/10/97/569791097.db2.gz	FHYUFRFEGBAUFK-OAVRJRIGSA-N	0	0	466.968	3.029	40	30		JGEBRN
CCOc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101309060	569791151	/nfs/dbraw/zinc/79/11/51/569791151.db2.gz	MZOBUVUSWSXJJE-RRQHQGNBSA-N	0	0	480.995	3.419	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000101316222	569792715	/nfs/dbraw/zinc/79/27/15/569792715.db2.gz	ZSHQJDXTVNHMSX-NZEUXEMISA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccc(CN2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101318435	569793121	/nfs/dbraw/zinc/79/31/21/569793121.db2.gz	KCCPDNCDIBJZRM-FZVFMAQTSA-N	0	0	464.996	3.188	40	30		JGEBRN
COc1ccc(CN2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101318410	569793155	/nfs/dbraw/zinc/79/31/55/569793155.db2.gz	JNUOZAONLWKSIH-YMYHBSLRSA-N	0	0	480.995	3.025	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101318756	569793159	/nfs/dbraw/zinc/79/31/59/569793159.db2.gz	QMJZLOULHKSYNP-LNQCCUSDSA-N	0	0	450.969	3.193	40	30		JGEBRN
CC(=NNC(N)=S)[C@H](CN1CCOCC1)[C@@H](c1ccccc1)C1COc2ccccc2C1=O	ZINC000104295640	569844900	/nfs/dbraw/zinc/84/49/00/569844900.db2.gz	QSKCLVDZQVNOJR-BWYYGQEYSA-N	0	0	466.607	3.289	40	30		JGEBRN
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cccc(OC)c4)c(=O)n32)cc1	ZINC000108699825	569859608	/nfs/dbraw/zinc/85/96/08/569859608.db2.gz	ISXQVOGJKGMCOL-KZVLXBEFSA-N	0	0	490.581	3.372	40	30		JGEBRN
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118919108	569863545	/nfs/dbraw/zinc/86/35/45/569863545.db2.gz	UTEUPAXBGATIDW-LXOUKUOESA-N	0	0	482.577	3.293	40	30		JGEBRN
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSc1ncnc2[nH]cnc21	ZINC000118930949	569863980	/nfs/dbraw/zinc/86/39/80/569863980.db2.gz	IXFGOZFADMXDQJ-IZQLKHKGSA-N	0	0	496.633	3.248	40	30		JGEBRN
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc1	ZINC000146081127	569867788	/nfs/dbraw/zinc/86/77/88/569867788.db2.gz	YYAIQCMECRUFKA-GOOXQAOHSA-N	0	0	490.581	3.372	40	30		JGEBRN
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(C3(C#N)CC3)cc2)C1	ZINC000222625219	569887196	/nfs/dbraw/zinc/88/71/96/569887196.db2.gz	PJMSCMKWKJYYQU-MRXNPFEDSA-N	0	0	457.527	3.429	40	30		JGEBRN
C=CCSc1nnc(NC(=O)[C@H](CC)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)s1	ZINC000223527779	569914647	/nfs/dbraw/zinc/91/46/47/569914647.db2.gz	WLWBYNFPZZHFMY-ZDUSSCGKSA-N	0	0	471.586	3.216	40	30		JGEBRN
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccccc2C)S1(=O)=O	ZINC000224586942	569949631	/nfs/dbraw/zinc/94/96/31/569949631.db2.gz	DPHPSCAIBMUOGU-UHFFFAOYSA-N	0	0	472.563	3.274	40	30		JGEBRN
COc1c(OC(C)=O)ccc(C=NN=c2nc(Nc3ccc(F)cc3)[nH]c(N(C)C)n2)c1[N+](=O)[O-]	ZINC000408721326	570026850	/nfs/dbraw/zinc/02/68/50/570026850.db2.gz	OUUGGSPMEZSEAM-FOKLQQMPSA-N	0	0	484.448	3.108	40	30		JGEBRN
CC(N=Nc1nc(N2CCCC2)nc(N2CCOCC2)n1)c1ccc(NC(=O)c2ccccc2)cc1	ZINC000408724877	570027911	/nfs/dbraw/zinc/02/79/11/570027911.db2.gz	BYMPQYBZOOHCTH-ZCTHSVRISA-N	0	0	486.580	3.397	40	30		JGEBRN
CCN(CC)c1ccc(CN=Nc2nc3nonc3nc2Nc2ccc(F)cc2)c(OC)c1	ZINC000408822080	570052114	/nfs/dbraw/zinc/05/21/14/570052114.db2.gz	DXKJZZMQZVUMCE-CFRMEGHHSA-N	0	0	450.478	3.040	40	30		JGEBRN
COc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(O)c(OC)c2)cc1Br	ZINC000408832678	570052756	/nfs/dbraw/zinc/05/27/56/570052756.db2.gz	YNDSALNURAUELS-QGMBQPNBSA-N	0	0	494.161	3.247	40	30		JGEBRN
COc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)S2)cc1	ZINC000408883599	570063620	/nfs/dbraw/zinc/06/36/20/570063620.db2.gz	RPTZXAIBZIHLGO-UNOMPAQXSA-N	0	0	455.517	3.494	40	30		JGEBRN
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OS(=O)(=O)c1ccccc1	ZINC000408887779	570064904	/nfs/dbraw/zinc/06/49/04/570064904.db2.gz	UCDAXULLBWCSLX-PXLXIMEGSA-N	0	0	460.533	3.084	40	30		JGEBRN
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C(=O)NC1=S	ZINC000408901850	570068930	/nfs/dbraw/zinc/06/89/30/570068930.db2.gz	HWMAHFWPYVPDSA-LICLKQGHSA-N	0	0	499.976	3.487	40	30		JGEBRN
O=S(=O)(N/N=C\c1ccc(O)c(I)c1)c1ccc2ccccc2c1	ZINC000408962150	570086344	/nfs/dbraw/zinc/08/63/44/570086344.db2.gz	GYYJUMZZODVOTB-ODLFYWEKSA-N	0	0	452.273	3.462	40	30		JGEBRN
C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2c3ccccc3N(C)C2=O)[C@@H](C)C1	ZINC000253570289	570103762	/nfs/dbraw/zinc/10/37/62/570103762.db2.gz	NKISKKAEVSXVPX-SQWUXJGOSA-N	0	0	471.539	3.197	40	30		JGEBRN
C#CCN1C(=O)S/C(=C/c2cc(OCC)c(OCC(=O)OC)cc2Br)C1=O	ZINC000409041186	570107663	/nfs/dbraw/zinc/10/76/63/570107663.db2.gz	JAXPTDKZCWZQNX-OVCLIPMQSA-N	0	0	454.298	3.069	40	30		JGEBRN
C#CCOc1cc(Br)c(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OCC	ZINC000409080599	570121519	/nfs/dbraw/zinc/12/15/19/570121519.db2.gz	NITQOFMCPQCDAG-LKBVRNOZSA-N	0	0	468.325	3.458	40	30		JGEBRN
C#CCOc1ccc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1Br	ZINC000409085058	570122980	/nfs/dbraw/zinc/12/29/80/570122980.db2.gz	RELMYDDZOZVZOH-PTNGSMBKSA-N	0	0	464.337	3.419	40	30		JGEBRN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1	ZINC000409129211	570139448	/nfs/dbraw/zinc/13/94/48/570139448.db2.gz	GADMRLPHQSHJLG-UHFFFAOYSA-N	0	0	479.558	3.445	40	30		JGEBRN
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)o1	ZINC000409131958	570140484	/nfs/dbraw/zinc/14/04/84/570140484.db2.gz	ZIESHDOAKFPZNQ-UYRXBGFRSA-N	0	0	493.538	3.209	40	30		JGEBRN
COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)c(OC)c1	ZINC000409166638	570153511	/nfs/dbraw/zinc/15/35/11/570153511.db2.gz	DKVOWLFERVTZSU-MDIFQPDJSA-N	0	0	467.547	3.410	40	30		JGEBRN
C=CCN1C(=O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)C(C(=O)OC)=C1C	ZINC000409185555	570160605	/nfs/dbraw/zinc/16/06/05/570160605.db2.gz	MKTVKUUISNELNA-BKUYFWCQSA-N	0	0	477.517	3.010	40	30		JGEBRN
COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCc1ccccc1C#N	ZINC000409192001	570162281	/nfs/dbraw/zinc/16/22/81/570162281.db2.gz	SDAQZWBQQWIHEE-LZYBPNLTSA-N	0	0	489.269	3.273	40	30		JGEBRN
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br	ZINC000409203395	570166329	/nfs/dbraw/zinc/16/63/29/570166329.db2.gz	WYCVSSPBFKMHPX-GZTJUZNOSA-N	0	0	472.270	3.132	40	30		JGEBRN
CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@]21C(=O)Nc2ccc(Br)cc21	ZINC000261362177	570167519	/nfs/dbraw/zinc/16/75/19/570167519.db2.gz	HCRLFECERYPWOX-IBGZPJMESA-O	0	0	457.333	3.090	40	30		JGEBRN
CCSc1n[n+]2c(c(=O)[n-]1)-c1cc(Br)ccc1N[C@@]21C(=O)Nc2ccc(F)cc21	ZINC000261366028	570169389	/nfs/dbraw/zinc/16/93/89/570169389.db2.gz	XAAQYCWKKNWLMS-LJQANCHMSA-O	0	0	475.323	3.229	40	30		JGEBRN
O=C(COc1ccc(/C=N\c2ccc(I)cc2)cc1)N1CCOCC1	ZINC000409228773	570176841	/nfs/dbraw/zinc/17/68/41/570176841.db2.gz	DXGKKCAESHLFBF-BKUYFWCQSA-N	0	0	450.276	3.279	40	30		JGEBRN
Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)S2)c1	ZINC000409235639	570179652	/nfs/dbraw/zinc/17/96/52/570179652.db2.gz	PLBACSYTKZGLJK-STZFKDTASA-N	0	0	451.548	3.433	40	30		JGEBRN
Cc1cccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)S2)c1C	ZINC000409239268	570181119	/nfs/dbraw/zinc/18/11/19/570181119.db2.gz	MJGBYWOVRLIFGY-STZFKDTASA-N	0	0	451.548	3.433	40	30		JGEBRN
C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OC	ZINC000409239271	570181160	/nfs/dbraw/zinc/18/11/60/570181160.db2.gz	MJSZAUDALWXXKK-XDHOZWIPSA-N	0	0	467.909	3.454	40	30		JGEBRN
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1Br	ZINC000409244276	570183356	/nfs/dbraw/zinc/18/33/56/570183356.db2.gz	ANWOLOANQHAMSV-SFQUDFHCSA-N	0	0	484.306	3.001	40	30		JGEBRN
CCOC(=O)COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	ZINC000409289630	570193487	/nfs/dbraw/zinc/19/34/87/570193487.db2.gz	NZXUPHSBLCPOIF-UHFFFAOYSA-N	0	0	489.282	3.200	40	30		JGEBRN
C#CCOc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	ZINC000409292343	570194295	/nfs/dbraw/zinc/19/42/95/570194295.db2.gz	GHHKYYUVZHBLDK-UHFFFAOYSA-N	0	0	456.296	3.379	40	30		JGEBRN
COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	ZINC000409298032	570195954	/nfs/dbraw/zinc/19/59/54/570195954.db2.gz	VMPQCSTYEGMUDF-GFCCVEGCSA-N	0	0	474.311	3.299	40	30		JGEBRN
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC(C)=O	ZINC000409304990	570197778	/nfs/dbraw/zinc/19/77/78/570197778.db2.gz	MKXMCBROZBZQGJ-UHFFFAOYSA-N	0	0	475.255	3.192	40	30		JGEBRN
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(OC)c1	ZINC000409317715	570200546	/nfs/dbraw/zinc/20/05/46/570200546.db2.gz	RLDZEIDZXBBUGF-ZDUSSCGKSA-N	0	0	487.354	3.427	40	30		JGEBRN
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc(OC)c1	ZINC000409329891	570203728	/nfs/dbraw/zinc/20/37/28/570203728.db2.gz	IMRQEJDNRASLAB-UHFFFAOYSA-N	0	0	451.552	3.442	40	30		JGEBRN
Cc1ccc(-n2c(=O)/c(=C/c3c(F)cccc3Cl)s/c2=C(/C#N)C(=O)N2CCCC2)cc1	ZINC000003222676	194243166	/nfs/dbraw/zinc/24/31/66/194243166.db2.gz	OIAFQACFUMEJOM-CZTLQWBISA-N	0	0	467.953	3.125	40	30		JGEBRN
COc1ccc(Br)cc1/C=c1\sc(=C(C#N)C#N)n(-c2ccccc2C)c1=O	ZINC000003362063	194301088	/nfs/dbraw/zinc/30/10/88/194301088.db2.gz	OGLYIMNFQDQUCU-GRSHGNNSSA-N	0	0	452.333	3.005	40	30		JGEBRN
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)[C@@H](CSc1cccs1)C(=O)NO	ZINC000003871647	194365601	/nfs/dbraw/zinc/36/56/01/194365601.db2.gz	XFILPEOLDIKJHX-OTWHNJEPSA-N	0	0	477.652	3.098	40	30	in-vivo	JGEBRN
Cc1ccc(S(=O)(=O)N/N=C2\CC[C@H]3C[C@@H]2CC/C3=N/NS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000004551886	194392007	/nfs/dbraw/zinc/39/20/07/194392007.db2.gz	ZGEDGGJOCNOEKM-GMEOGYJWSA-N	0	0	488.635	3.482	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)cc1OC	ZINC000004766006	194397162	/nfs/dbraw/zinc/39/71/62/194397162.db2.gz	UREYGGMYDYSRCB-DYHNYNMBSA-N	0	0	457.523	3.268	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1coc2ccccc2c1=O	ZINC000004766252	194397368	/nfs/dbraw/zinc/39/73/68/194397368.db2.gz	HIMZSKCPZKZFHI-DRWCTHJISA-N	0	0	465.502	3.358	40	30		JGEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@]12c1cc(Br)ccc1NC2=O	ZINC000009926790	195024764	/nfs/dbraw/zinc/02/47/64/195024764.db2.gz	SJHPGPUJDVQYPI-BGJPBQGDSA-N	0	0	499.317	3.396	40	30		JGEBRN
COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)c3ccccc3)n(-c3ccccc3)c2=O)cc1	ZINC000012621840	195057408	/nfs/dbraw/zinc/05/74/08/195057408.db2.gz	GXIGGEMOHOIYQL-RGSHQYCDSA-N	0	0	466.518	3.072	40	30		JGEBRN
C#CCOc1c(I)cc(/C=C2\S/C(=N/C)N(C)C2=O)cc1OCC	ZINC000059104834	195388213	/nfs/dbraw/zinc/38/82/13/195388213.db2.gz	RSBDPPSXPPUSCU-MJBRBLHISA-N	0	0	456.305	3.234	40	30		JGEBRN
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc2c(c1)OCO2	ZINC000059139878	195392928	/nfs/dbraw/zinc/39/29/28/195392928.db2.gz	VJLFMNANCDUKPV-UHFFFAOYSA-N	0	0	450.516	3.322	40	30		JGEBRN
Oc1ccc(Cc2ccccc2)cc1CN=Nc1nc(N2CCCC2)nc(N2CCOCC2)n1	ZINC000059417900	195399953	/nfs/dbraw/zinc/39/99/53/195399953.db2.gz	DGKWYCBISJRUOB-NLRVBDNBSA-N	0	0	459.554	3.051	40	30		JGEBRN
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	ZINC000032639332	519448067	/nfs/dbraw/zinc/44/80/67/519448067.db2.gz	KLZRRHAZLHHEFY-INGRWJPNSA-N	0	0	451.795	3.360	40	30		JGEBRN
CCOCCCn1c(=O)/c(=C/c2ccc(OC(F)F)cc2)s/c1=C(\C#N)C(=O)C(C)(C)C	ZINC000033410087	519900030	/nfs/dbraw/zinc/90/00/30/519900030.db2.gz	OBOGYPYEFRSATM-BXJGCXJASA-N	0	0	464.534	3.056	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)ccc1OC	ZINC000035880480	520208198	/nfs/dbraw/zinc/20/81/98/520208198.db2.gz	MDYWTHSTWBMXGU-YIILKADPSA-N	0	0	457.523	3.270	40	30		JGEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@H]1c1cccc(OC)c1OC	ZINC000013567979	520504398	/nfs/dbraw/zinc/50/43/98/520504398.db2.gz	SWFOVHMSLSXJMD-YHBQJITHSA-N	0	0	457.523	3.270	40	30		JGEBRN
CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1cc(OC)c(OC)c(OC)c1	ZINC000012412938	521277530	/nfs/dbraw/zinc/27/75/30/521277530.db2.gz	MUJXGMWARSVMMC-SMASLZHESA-N	0	0	469.490	3.099	40	30		JGEBRN
CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(NN=Cc3ccncc3)[nH]1)CCCC2	ZINC000009695158	521417394	/nfs/dbraw/zinc/41/73/94/521417394.db2.gz	HPZVPTMPDMMZGE-FOKLQQMPSA-N	0	0	485.595	3.494	40	30		JGEBRN
CCOc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccccc2)n(-c2ccccc2)c1=O	ZINC000016779068	521450916	/nfs/dbraw/zinc/45/09/16/521450916.db2.gz	HIRALKNBFIOHAN-IZWLJYDLSA-N	0	0	467.550	3.439	40	30		JGEBRN
CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(c3ccc(F)cc3)CC2)SC1=S	ZINC000033383929	521514437	/nfs/dbraw/zinc/51/44/37/521514437.db2.gz	OQXLFJZEZUQEIS-DEDYPNTBSA-N	0	0	497.621	3.252	40	30		JGEBRN
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2	ZINC000035898295	522238493	/nfs/dbraw/zinc/23/84/93/522238493.db2.gz	LMUCNWJGKZINKC-KAWZKRMWSA-N	0	0	455.507	3.370	40	30		JGEBRN
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000036037852	522884322	/nfs/dbraw/zinc/88/43/22/522884322.db2.gz	HIBTZXAZKZYBSE-IFZYUDKTSA-N	0	0	481.526	3.411	40	30		JGEBRN
COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@H](OC(=O)Nc5cccc(C#N)c5)CO[C@H]34)n2)cc1	ZINC000005433654	523140609	/nfs/dbraw/zinc/14/06/09/523140609.db2.gz	DPFCYASRUSXIAD-WBADGQHESA-N	0	0	473.489	3.219	40	30	biogenic,in-vitro	JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Br)c2)cc1	ZINC000032504964	523886599	/nfs/dbraw/zinc/88/65/99/523886599.db2.gz	CURLUDBXXJGKAP-QNWGQDPCSA-N	0	0	495.420	3.302	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2Cl)cc1	ZINC000032502587	523887036	/nfs/dbraw/zinc/88/70/36/523887036.db2.gz	PMXUGTGTGCSBGZ-SCQYRGFBSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)cc1OC	ZINC000032508120	523887267	/nfs/dbraw/zinc/88/72/67/523887267.db2.gz	FSKITYOXUMFIKM-JFHYSVCESA-N	0	0	480.995	3.201	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)c(OC)c1	ZINC000004786825	523943307	/nfs/dbraw/zinc/94/33/07/523943307.db2.gz	IZKUVSALUQSCAC-DYHNYNMBSA-N	0	0	457.523	3.268	40	30		JGEBRN
COc1cccc(C(=O)[C@H]2[C@H](c3cccnc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N32)c1	ZINC000012371526	525840905	/nfs/dbraw/zinc/84/09/05/525840905.db2.gz	YFJZSOYNYPSQLN-MZLPPYGWSA-N	0	0	450.498	3.336	40	30		JGEBRN
COc1cccc(N2/C(=N/C(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000013041529	526138608	/nfs/dbraw/zinc/13/86/08/526138608.db2.gz	IGYDGGFRFQEQOF-WFJJUKAGSA-N	0	0	481.393	3.373	40	30		JGEBRN
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=N/NC(=S)Nc1cccc(C(F)(F)F)c1	ZINC000019634856	526303331	/nfs/dbraw/zinc/30/33/31/526303331.db2.gz	LKDLYUKLKVASEP-XUMUCCENSA-N	0	0	459.519	3.199	40	30		JGEBRN
N#C/C(c1nnc2n1CCCCC2)=c1\s/c(=C/c2ccc(Cl)cc2)c(=O)n1-c1ccccc1	ZINC000035179565	526428233	/nfs/dbraw/zinc/42/82/33/526428233.db2.gz	SBROWHXNAWLDKC-LQPBJRFZSA-N	0	0	473.989	3.422	40	30		JGEBRN
N#CC(=NNc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2s1	ZINC000012491945	526428797	/nfs/dbraw/zinc/42/87/97/526428797.db2.gz	UUKYSUMKIFPXOL-LFVJCYFKSA-N	0	0	461.956	3.310	40	30		JGEBRN
N#Cc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c3ccc(-c3ccccc3CN3CCOCC3)c2=O)cc1	ZINC000020503611	526594413	/nfs/dbraw/zinc/59/44/13/526594413.db2.gz	GRJUGVDVXNHSFT-WIOPSUGQSA-N	0	0	494.595	3.479	40	30	biogenic,in-vitro	JGEBRN
N#Cc1cccc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3cccs3)n2)c1	ZINC000005398440	526721851	/nfs/dbraw/zinc/72/18/51/526721851.db2.gz	HZVWZGALUDPJPK-RAUXBKROSA-N	0	0	464.576	3.010	40	30	biogenic,in-vitro	JGEBRN
O=C(CSc1nnc(NN=Cc2cc(Br)ccc2O)[nH]1)Nc1ccc2c(c1)OCO2	ZINC000020494084	527048929	/nfs/dbraw/zinc/04/89/29/527048929.db2.gz	NCECMHKIZKTJMB-IFRROFPPSA-N	0	0	491.327	3.178	40	30		JGEBRN
NS(=O)(=O)c1ccc(NC(=S)NC=C(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1	ZINC000001637490	553981191	/nfs/dbraw/zinc/98/11/91/553981191.db2.gz	FVEQAAYGYHJJCZ-UHFFFAOYSA-N	0	0	465.556	3.270	40	30		JGEBRN
CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccccc1	ZINC000002795206	554350479	/nfs/dbraw/zinc/35/04/79/554350479.db2.gz	BIAHNEOYBYJQQZ-CJLVFECKSA-N	0	0	460.533	3.165	40	30		JGEBRN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1cccs1	ZINC000006545344	554549643	/nfs/dbraw/zinc/54/96/43/554549643.db2.gz	IIALECWUDYOSHT-WLJFKGHSSA-N	0	0	488.594	3.338	40	30		JGEBRN
CC1=C(Br)C(=O)C(Br)=CC1=NS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000008757382	554659771	/nfs/dbraw/zinc/65/97/71/554659771.db2.gz	HREPANIWRVGMHF-LFIBNONCSA-N	0	0	464.091	3.255	40	30		JGEBRN
CN1CCN(c2nc(N=NCc3cccc(Cl)c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1	ZINC000008872739	554769517	/nfs/dbraw/zinc/76/95/17/554769517.db2.gz	NMXXHQBFGGZPAO-OEAKJJBVSA-N	0	0	467.921	3.375	40	30		JGEBRN
C=CCn1c2nnc(SCC(=O)Nc3cc(OC)c([N+](=O)[O-])cc3C)n2c2ccccc2c1=O	ZINC000009444547	555217584	/nfs/dbraw/zinc/21/75/84/555217584.db2.gz	PLALNRADYYRTHD-UHFFFAOYSA-N	0	0	480.506	3.186	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(OC)c1	ZINC000010001168	555590005	/nfs/dbraw/zinc/59/00/05/555590005.db2.gz	YAFWQSXISXTFCQ-UHFFFAOYSA-N	0	0	497.577	3.151	40	30		JGEBRN
Cc1nn(C)c(C)c1C=NNc1nnc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)[nH]1	ZINC000020294195	555762690	/nfs/dbraw/zinc/76/26/90/555762690.db2.gz	SAGXXJNDKMTBAE-GZIVZEMBSA-N	0	0	468.465	3.230	40	30		JGEBRN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OCC	ZINC000019723353	556362265	/nfs/dbraw/zinc/36/22/65/556362265.db2.gz	GGMCUTIAFABYPX-GJULWVSJSA-N	0	0	471.550	3.278	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2Cl)cc1	ZINC000032502583	556437343	/nfs/dbraw/zinc/43/73/43/556437343.db2.gz	PMXUGTGTGCSBGZ-QNWGQDPCSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	ZINC000032502610	556437424	/nfs/dbraw/zinc/43/74/24/556437424.db2.gz	OGASRPBBXQQPGB-RQIDFLJBSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(Cl)cc2)cc1	ZINC000032503945	556438349	/nfs/dbraw/zinc/43/83/49/556438349.db2.gz	AGAGBUSQXBFVSP-YMYHBSLRSA-N	0	0	464.996	3.188	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Br)c2)cc1	ZINC000032504967	556438908	/nfs/dbraw/zinc/43/89/08/556438908.db2.gz	CURLUDBXXJGKAP-SCQYRGFBSA-N	0	0	495.420	3.302	40	30		JGEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	ZINC000032507481	556441584	/nfs/dbraw/zinc/44/15/84/556441584.db2.gz	OBBVGEPFUJGKLY-LHUFXSHWSA-N	0	0	456.923	3.462	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC)c(Cl)c2)cc1	ZINC000032507651	556442184	/nfs/dbraw/zinc/44/21/84/556442184.db2.gz	PYNFCTIUHGNVAP-PPFPCCQSSA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)cc1OC	ZINC000032508117	556442825	/nfs/dbraw/zinc/44/28/25/556442825.db2.gz	FSKITYOXUMFIKM-FCKOFNPBSA-N	0	0	480.995	3.201	40	30		JGEBRN
Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(nc4ccccn4c3=O)n2CCCOC(C)C)cc1	ZINC000058147172	569602074	/nfs/dbraw/zinc/60/20/74/569602074.db2.gz	AOSUBGQDGMEBRP-BYNJWEBRSA-N	0	0	455.518	3.386	40	30		JGEBRN
Fc1ccccc1COc1ccccc1CN=Nc1nc(N2CCCC2)nc(N2CCOCC2)n1	ZINC000059418319	569603159	/nfs/dbraw/zinc/60/31/59/569603159.db2.gz	XZMWXXPQCRNTOM-WPWMEQJKSA-N	0	0	477.544	3.473	40	30		JGEBRN
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OCC)=C(C)N=2	ZINC000059418563	569603386	/nfs/dbraw/zinc/60/33/86/569603386.db2.gz	VCPFCEPSELOZCX-ODFZLOHPSA-N	0	0	460.555	3.363	40	30		JGEBRN
Cn1c2nc(N=NCc3ccc(Cl)cc3)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O	ZINC000062825031	569614957	/nfs/dbraw/zinc/61/49/57/569614957.db2.gz	WOGBHHBRXFTZJM-MYKKPKGFSA-N	0	0	457.321	3.235	40	30		JGEBRN
C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	ZINC000033516747	569627259	/nfs/dbraw/zinc/62/72/59/569627259.db2.gz	MOBPAVKTGYWPBJ-HXUWFJFHSA-N	0	0	495.605	3.284	40	30		JGEBRN
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	ZINC000033655448	569629798	/nfs/dbraw/zinc/62/97/98/569629798.db2.gz	GICNNIUOJMAASR-AWEZNQCLSA-N	0	0	472.596	3.080	40	30		JGEBRN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)cc1	ZINC000034854316	569667302	/nfs/dbraw/zinc/66/73/02/569667302.db2.gz	BCBCZNKTXUNTIB-MJWYBRSISA-N	0	0	459.564	3.302	40	30		JGEBRN
COc1ccc(CCNC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)cc1OC	ZINC000035311827	569680188	/nfs/dbraw/zinc/68/01/88/569680188.db2.gz	HXXDHKOZRDESTA-UHFFFAOYSA-N	0	0	451.504	3.303	40	30		JGEBRN
COc1ccc2c(c1)c(CC(=O)ON1C(=O)CCC1=O)c(C)n2C(=O)c1ccc(Cl)cc1	ZINC000100078426	569752559	/nfs/dbraw/zinc/75/25/59/569752559.db2.gz	UBRFPULIXPNAAL-UHFFFAOYSA-N	0	0	454.866	3.450	40	30		JGEBRN
CSCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O	ZINC000100490665	569762020	/nfs/dbraw/zinc/76/20/20/569762020.db2.gz	AQHGGWPKXOCXAB-HXUWFJFHSA-N	0	0	468.531	3.254	40	30		JGEBRN
COCCCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccccc1	ZINC000100894579	569774581	/nfs/dbraw/zinc/77/45/81/569774581.db2.gz	DBIFNSVTNVVEES-DRGFOCDESA-N	0	0	475.592	3.049	40	30		JGEBRN
C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCCn4ccnc4)o3)cc2)C1	ZINC000036627904	569778891	/nfs/dbraw/zinc/77/88/91/569778891.db2.gz	XVKGJERQWUCXAU-QGZVFWFLSA-N	0	0	454.556	3.333	40	30		JGEBRN
CCN(CC)c1ccc(N2C(=NC(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301228	569790339	/nfs/dbraw/zinc/79/03/39/569790339.db2.gz	HIHXQSFDBAJMMG-WGAFTOFOSA-N	0	0	487.647	3.386	40	30		JGEBRN
COc1ccc(CCN2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101302724	569790636	/nfs/dbraw/zinc/79/06/36/569790636.db2.gz	DWTLTCLEKBLYSB-WHFQQUSYSA-N	0	0	479.023	3.231	40	30		JGEBRN
COc1ccc(OC)c(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101304459	569790825	/nfs/dbraw/zinc/79/08/25/569790825.db2.gz	CTRGCIUCGGEQNN-FGRRUMEVSA-N	0	0	452.598	3.276	40	30		JGEBRN
COc1ccc(OC)c(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101304452	569790837	/nfs/dbraw/zinc/79/08/37/569790837.db2.gz	JIUULZIBAVHJCV-PPFPCCQSSA-N	0	0	496.994	3.038	40	30		JGEBRN
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	ZINC000101306515	569790964	/nfs/dbraw/zinc/79/09/64/569790964.db2.gz	QICPODUSQYLBAX-QNWGQDPCSA-N	0	0	450.969	3.016	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	ZINC000101312685	569791783	/nfs/dbraw/zinc/79/17/83/569791783.db2.gz	GPODEMYBPBTXAZ-PPFPCCQSSA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)ccc2C)cc1OC	ZINC000101313067	569791887	/nfs/dbraw/zinc/79/18/87/569791887.db2.gz	CHWHMZTXVISXSY-LCQAGCGISA-N	0	0	474.604	3.165	40	30		JGEBRN
COc1cccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101313481	569792181	/nfs/dbraw/zinc/79/21/81/569792181.db2.gz	MPZZBTVBDVENAD-UGJKGHESSA-N	0	0	450.969	3.193	40	30		JGEBRN
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	ZINC000101314185	569792525	/nfs/dbraw/zinc/79/25/25/569792525.db2.gz	DLICKNVPJCHVHI-PKBLUPHSSA-N	0	0	468.959	3.155	40	30		JGEBRN
O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	ZINC000101315440	569792666	/nfs/dbraw/zinc/79/26/66/569792666.db2.gz	AAFWLZCFWMWCOF-HPTAAFKRSA-N	0	0	466.987	3.361	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000101316335	569792727	/nfs/dbraw/zinc/79/27/27/569792727.db2.gz	JJROGJFBWKAVPK-RLKXQLGISA-N	0	0	468.959	3.332	40	30		JGEBRN
COc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101318730	569793187	/nfs/dbraw/zinc/79/31/87/569793187.db2.gz	OLXXKRDPYWYTBY-SCQYRGFBSA-N	0	0	466.968	3.029	40	30		JGEBRN
Cc1ccc(S(=O)(=O)OC[C@@H]2[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@H]3CC[C@@H]2C3=O)cc1	ZINC000104151165	569842082	/nfs/dbraw/zinc/84/20/82/569842082.db2.gz	XIMIIHWJGBEWPY-COPRSSIGSA-N	0	0	478.588	3.256	40	30		JGEBRN
Cc1ccc(S(=O)(=O)N/N=C2\CC[C@@H]3C[C@@H]3CC\C2=N\NS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000104153490	569842122	/nfs/dbraw/zinc/84/21/22/569842122.db2.gz	KWRPUWORZSRKKW-MKLVINKGSA-N	0	0	488.635	3.482	40	30		JGEBRN
NC(=S)N/N=C1\C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C(=O)[C@H]1c1nc2ccccc2s1	ZINC000104282905	569844698	/nfs/dbraw/zinc/84/46/98/569844698.db2.gz	MIHIQMDEYPMKMM-VSTYNWQHSA-N	0	0	492.369	3.018	40	30		JGEBRN
C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	ZINC000108041821	569858426	/nfs/dbraw/zinc/85/84/26/569858426.db2.gz	IOIOTCXWCORXCX-OAQYLSRUSA-N	0	0	495.605	3.284	40	30		JGEBRN
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3ccncc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000118921700	569863586	/nfs/dbraw/zinc/86/35/86/569863586.db2.gz	KHHOUARHSDWEKJ-IKWAAKMZSA-N	0	0	494.632	3.365	40	30		JGEBRN
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)c(C)c3)cc2)C1	ZINC000141130852	569867484	/nfs/dbraw/zinc/86/74/84/569867484.db2.gz	GZGKPPLAHWQKSP-INIZCTEOSA-N	0	0	486.366	3.430	40	30		JGEBRN
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	ZINC000169693570	569871487	/nfs/dbraw/zinc/87/14/87/569871487.db2.gz	NIKGDTUCQBHUSZ-SKVLZSBVSA-N	0	0	457.523	3.356	40	30		JGEBRN
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3)cc2)C1	ZINC000197497050	569873666	/nfs/dbraw/zinc/87/36/66/569873666.db2.gz	ZADQLFNFSDIHHN-HNNXBMFYSA-N	0	0	472.339	3.122	40	30		JGEBRN
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3)cc2)C1	ZINC000197497039	569873687	/nfs/dbraw/zinc/87/36/87/569873687.db2.gz	ZADQLFNFSDIHHN-OAHLLOKOSA-N	0	0	472.339	3.122	40	30		JGEBRN
C#CCOc1c(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc(Br)cc1OC	ZINC000205746350	569874239	/nfs/dbraw/zinc/87/42/39/569874239.db2.gz	BIJZXASVRVVFQC-RIYZIHGNSA-N	0	0	454.298	3.069	40	30		JGEBRN
C=CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	ZINC000222791615	569891169	/nfs/dbraw/zinc/89/11/69/569891169.db2.gz	DQDWFOSLALMEBK-SFHVURJKSA-N	0	0	492.041	3.290	40	30		JGEBRN
C=CCSc1nnc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)s1	ZINC000223358778	569908578	/nfs/dbraw/zinc/90/85/78/569908578.db2.gz	BOQSSQHVTPOGGC-JTQLQIEISA-N	0	0	463.006	3.271	40	30		JGEBRN
C=CCSc1nnc(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)s1	ZINC000223593537	569917187	/nfs/dbraw/zinc/91/71/87/569917187.db2.gz	HYPFUKHBZRUJTE-UHFFFAOYSA-N	0	0	468.626	3.181	40	30		JGEBRN
C=CCSc1nnc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)s1	ZINC000223657439	569919214	/nfs/dbraw/zinc/91/92/14/569919214.db2.gz	XWTJYHOSQGRPRM-OAHLLOKOSA-N	0	0	468.626	3.279	40	30		JGEBRN
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCc2ccc(OC)c(OC)c2)S1(=O)=O	ZINC000224587468	569949661	/nfs/dbraw/zinc/94/96/61/569949661.db2.gz	IVILFXMOBWTNLM-UHFFFAOYSA-N	0	0	488.562	3.104	40	30		JGEBRN
Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc4c(c3)OCO4)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	ZINC000225641228	570011538	/nfs/dbraw/zinc/01/15/38/570011538.db2.gz	UOCOPFVSQSFKGJ-ZRCGQRJVSA-N	0	0	459.520	3.126	40	30		JGEBRN
COc1cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OC(=O)c1ccco1	ZINC000408718636	570026140	/nfs/dbraw/zinc/02/61/40/570026140.db2.gz	NKRPJBDNLFONCH-PCLIKHOPSA-N	0	0	477.525	3.339	40	30		JGEBRN
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21	ZINC000408727060	570028214	/nfs/dbraw/zinc/02/82/14/570028214.db2.gz	DGYYWXMMXPWNAY-QQNJPBSNSA-N	0	0	454.438	3.353	40	30		JGEBRN
CCOc1c(I)cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC	ZINC000408759962	570036563	/nfs/dbraw/zinc/03/65/63/570036563.db2.gz	PAJZRKDXVZZWLB-YBFXNURJSA-N	0	0	474.320	3.319	40	30		JGEBRN
C#CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	ZINC000408769931	570038704	/nfs/dbraw/zinc/03/87/04/570038704.db2.gz	QSLSUAJVEOIESD-LJJBLSSYSA-N	0	0	487.606	3.448	40	30		JGEBRN
C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cccc1OC	ZINC000408770442	570038732	/nfs/dbraw/zinc/03/87/32/570038732.db2.gz	XPHDTGXWMHQUQB-LUDQZLGDSA-N	0	0	496.610	3.433	40	30		JGEBRN
C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)OCC)=C(C)N=2	ZINC000408774974	570039913	/nfs/dbraw/zinc/03/99/13/570039913.db2.gz	DVUSOFWQMGGOMQ-CURYZJDOSA-N	0	0	466.584	3.425	40	30		JGEBRN
CCOC(=O)COc1ccc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OC	ZINC000408789963	570043854	/nfs/dbraw/zinc/04/38/54/570043854.db2.gz	SWWPXIZKXMHFQI-JOCHJYFZSA-N	0	0	463.486	3.379	40	30		JGEBRN
Cc1c(/C=N/NS(=O)(=O)c2ccc(I)cc2)c2ccccc2n1C	ZINC000408811785	570049289	/nfs/dbraw/zinc/04/92/89/570049289.db2.gz	LYBMYFXCHLJPLR-YBFXNURJSA-N	0	0	453.305	3.404	40	30		JGEBRN
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccc(C)cc1	ZINC000408832783	570052941	/nfs/dbraw/zinc/05/29/41/570052941.db2.gz	JBOLMBSWWWQMIT-QFVBLGFASA-N	0	0	473.554	3.009	40	30		JGEBRN
COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OS(=O)(=O)c1ccc(C)cc1	ZINC000408886018	570064508	/nfs/dbraw/zinc/06/45/08/570064508.db2.gz	CTEVLVUNIJFSFD-HZHRSRAPSA-N	0	0	474.560	3.392	40	30		JGEBRN
C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OC)c(OCC)c2)C1=O	ZINC000408919624	570076667	/nfs/dbraw/zinc/07/66/67/570076667.db2.gz	ZIRPKOUXAYQYEK-NTEUORMPSA-N	0	0	454.298	3.069	40	30		JGEBRN
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc2c(c1)OCO2	ZINC000252515350	570082865	/nfs/dbraw/zinc/08/28/65/570082865.db2.gz	IWFVQXWWBOOCAM-WOIUINJBSA-N	0	0	479.938	3.471	40	30		JGEBRN
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)ccc1O	ZINC000408989208	570093395	/nfs/dbraw/zinc/09/33/95/570093395.db2.gz	HGVRQLZHAAWIDN-JDCXBEBJSA-N	0	0	460.555	3.232	40	30		JGEBRN
COc1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)ccc1OCC(=O)Nc1ccccc1C	ZINC000409005206	570097730	/nfs/dbraw/zinc/09/77/30/570097730.db2.gz	DRLBBQYSLKFHLU-CCVNUDIWSA-N	0	0	494.527	3.233	40	30		JGEBRN
Cc1cccc(NC(=O)COc2ccc(CN=Nc3ncc(F)c(N4CCOCC4)n3)cc2)c1	ZINC000409008580	570098778	/nfs/dbraw/zinc/09/87/78/570098778.db2.gz	YFVCYQRMWOFKLP-VYYCAZPPSA-N	0	0	464.501	3.224	40	30		JGEBRN
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C=C[C@H](O)CCC[C@@H](C)CC=C[C@H]3[C@@H]1O	ZINC000253839016	570105451	/nfs/dbraw/zinc/10/54/51/570105451.db2.gz	GBOGMAARMMDZGR-BKRFDJOMSA-N	0	0	479.617	3.492	40	30	in-vitro	JGEBRN
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1	ZINC000409036042	570106592	/nfs/dbraw/zinc/10/65/92/570106592.db2.gz	REZGYVYJEYGKHR-LHBRDVBXSA-N	0	0	460.555	3.363	40	30		JGEBRN
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)C1=O	ZINC000409054936	570111256	/nfs/dbraw/zinc/11/12/56/570111256.db2.gz	WNXPCEIWJWDNQW-UYRXBGFRSA-N	0	0	497.525	3.109	40	30		JGEBRN
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc3c(cc2Br)OCO3)C1=O	ZINC000409077041	570120315	/nfs/dbraw/zinc/12/03/15/570120315.db2.gz	CSMQEUUTIIDYKC-MLPAPPSSSA-N	0	0	454.298	3.136	40	30		JGEBRN
C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)OC)c(I)c2)C1=O	ZINC000409102744	570128962	/nfs/dbraw/zinc/12/89/62/570128962.db2.gz	ZVBGVQQZUBAWDK-MDWZMJQESA-N	0	0	459.261	3.065	40	30		JGEBRN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1	ZINC000409115113	570133758	/nfs/dbraw/zinc/13/37/58/570133758.db2.gz	ILNSNUVKJSDTJK-UHFFFAOYSA-N	0	0	494.529	3.345	40	30		JGEBRN
CCOc1c(I)cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	ZINC000409125379	570137590	/nfs/dbraw/zinc/13/75/90/570137590.db2.gz	ABTIWFCRLXYXAI-HNNXBMFYSA-N	0	0	499.301	3.163	40	30		JGEBRN
CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OC	ZINC000409128778	570139233	/nfs/dbraw/zinc/13/92/33/570139233.db2.gz	KWZXISSYAJIZEI-HNNXBMFYSA-N	0	0	452.301	3.321	40	30		JGEBRN
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)cc3Br)cc2)C1	ZINC000409138352	570143411	/nfs/dbraw/zinc/14/34/11/570143411.db2.gz	ALRQZUXVUVXNIE-INIZCTEOSA-N	0	0	486.366	3.430	40	30		JGEBRN
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3C(F)(F)F)cc2)C1	ZINC000409140312	570144206	/nfs/dbraw/zinc/14/42/06/570144206.db2.gz	RFIWBFVUTBPYMX-HNNXBMFYSA-N	0	0	461.440	3.378	40	30		JGEBRN
CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)c(Br)cc1OC	ZINC000409140640	570144431	/nfs/dbraw/zinc/14/44/31/570144431.db2.gz	HEDWKRITMNNQFS-MRXNPFEDSA-N	0	0	452.301	3.321	40	30		JGEBRN
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)o1	ZINC000409145150	570146464	/nfs/dbraw/zinc/14/64/64/570146464.db2.gz	PLRBGBWENVZYPC-RGEXLXHISA-N	0	0	475.548	3.070	40	30		JGEBRN
CCOc1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)ccc1Oc1ccc([N+](=O)[O-])cn1	ZINC000409199415	570164715	/nfs/dbraw/zinc/16/47/15/570164715.db2.gz	CMUYLHKVUWDIFW-RPPGKUMJSA-N	0	0	483.460	3.393	40	30		JGEBRN
CCSc1n[n+]2c(c(=O)[n-]1)-c1cc(Br)ccc1N[C@]21C(=O)Nc2ccc(F)cc21	ZINC000261366027	570169426	/nfs/dbraw/zinc/16/94/26/570169426.db2.gz	XAAQYCWKKNWLMS-IBGZPJMESA-O	0	0	475.323	3.229	40	30		JGEBRN
CC=CC=CC(=O)C1C(=O)[C@@]2(C)[C@H]3C(C(=O)C=CC=CC)C(=O)[C@@]4(C)[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O	ZINC000299888719	570177954	/nfs/dbraw/zinc/17/79/54/570177954.db2.gz	VATYWOIGKMMCMM-NOVSMQRDSA-N	0	0	496.556	3.254	40	30		JGEBRN
O=C(COc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1)N1CCOCC1	ZINC000409237223	570180203	/nfs/dbraw/zinc/18/02/03/570180203.db2.gz	ILNTWVRDVDRVAZ-UYRXBGFRSA-N	0	0	457.939	3.469	40	30		JGEBRN
C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(N)=O	ZINC000409278493	570190370	/nfs/dbraw/zinc/19/03/70/570190370.db2.gz	FPKUNLDESIPPFS-UHFFFAOYSA-N	0	0	499.365	3.205	40	30		JGEBRN
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1	ZINC000408549497	570194554	/nfs/dbraw/zinc/19/45/54/570194554.db2.gz	UNAILHLYNJHDBU-UDWIEESQSA-N	0	0	495.488	3.367	40	30		JGEBRN
COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	ZINC000409298033	570195923	/nfs/dbraw/zinc/19/59/23/570195923.db2.gz	VMPQCSTYEGMUDF-LBPRGKRZSA-N	0	0	474.311	3.299	40	30		JGEBRN
COC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	ZINC000409303546	570197413	/nfs/dbraw/zinc/19/74/13/570197413.db2.gz	HSVOVSLISMNVNP-LLVKDONJSA-N	0	0	489.282	3.198	40	30		JGEBRN
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)cc1	ZINC000409312877	570199485	/nfs/dbraw/zinc/19/94/85/570199485.db2.gz	OAKROZLIYKIESZ-UHFFFAOYSA-N	0	0	457.328	3.248	40	30		JGEBRN
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)cc1	ZINC000409326167	570202165	/nfs/dbraw/zinc/20/21/65/570202165.db2.gz	HOPIKJJDPQLGFF-ZDUSSCGKSA-N	0	0	457.328	3.419	40	30		JGEBRN
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(N)=O	ZINC000409325934	570202175	/nfs/dbraw/zinc/20/21/75/570202175.db2.gz	DESFNOPOLGDBDD-CYBMUJFWSA-N	0	0	487.354	3.427	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cc(C)ccc1OC	ZINC000409329051	570203206	/nfs/dbraw/zinc/20/32/06/570203206.db2.gz	CECAIKHWISSYCU-UHFFFAOYSA-N	0	0	451.552	3.442	40	30		JGEBRN
CN1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(COc4ccccc4F)n3)sc2C1	ZINC000408582687	570207050	/nfs/dbraw/zinc/20/70/50/570207050.db2.gz	OXKJNJUFDNWHIM-UHFFFAOYSA-N	0	0	458.544	3.175	40	30		JGEBRN
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1ccncc1	ZINC000004212878	194384874	/nfs/dbraw/zinc/38/48/74/194384874.db2.gz	BQTXJHAJMDGOFI-NJLPOHDGSA-N	0	0	497.563	3.155	40	30	in-man	JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(O)c(OC)c1	ZINC000004788088	194399286	/nfs/dbraw/zinc/39/92/86/194399286.db2.gz	RFFABSVRIIQNAI-YIKPVDIZSA-N	0	0	469.534	3.500	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(OC)cc1	ZINC000004763600	194396737	/nfs/dbraw/zinc/39/67/37/194396737.db2.gz	DVQVKZAYPXBBLE-ZAOYMGCJSA-N	0	0	471.550	3.276	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(OC)c1OC	ZINC000004767424	194398130	/nfs/dbraw/zinc/39/81/30/194398130.db2.gz	UGLSUCKRRFVCHF-VIZZQPHQSA-N	0	0	457.523	3.268	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)c(OC)c1OC	ZINC000004787393	194399053	/nfs/dbraw/zinc/39/90/53/194399053.db2.gz	UPFNEZNYTXQDJX-CYFNAFFESA-N	0	0	487.549	3.277	40	30		JGEBRN
COc1cc(/C=N/NC(N)=S)cc(I)c1OCc1ccc(F)cc1	ZINC000059536209	195409265	/nfs/dbraw/zinc/40/92/65/195409265.db2.gz	OJZOOYFZQACDAI-DNTJNYDQSA-N	0	0	459.284	3.185	40	30		JGEBRN
C#CCOc1ccc(/C=c2/sc3nc4ccccc4n3c2=O)cc1I	ZINC000009263361	518322303	/nfs/dbraw/zinc/32/23/03/518322303.db2.gz	RACQWNPLRWXJHU-GZTJUZNOSA-N	0	0	458.280	3.074	40	30		JGEBRN
C/C(=N\NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000024038093	518463163	/nfs/dbraw/zinc/46/31/63/518463163.db2.gz	ILGLOSFHESAVBQ-AFUMVMLFSA-N	0	0	486.541	3.437	40	30		JGEBRN
C/C(=N\OCC(=O)OCC(=O)Nc1nc(C)c(Cl)cc1Cl)c1ccc2c(c1)OCO2	ZINC000009960146	518470741	/nfs/dbraw/zinc/47/07/41/518470741.db2.gz	GHDJHVDMVDSILN-YSURURNPSA-N	0	0	454.266	3.348	40	30		JGEBRN
C=C(COC(C)=O)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1	ZINC000012364517	518649836	/nfs/dbraw/zinc/64/98/36/518649836.db2.gz	PFNURIKAZGDCKX-YSZBQJHXSA-N	0	0	452.459	3.247	40	30	biogenic	JGEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	ZINC000032635083	518823201	/nfs/dbraw/zinc/82/32/01/518823201.db2.gz	QBEWVDCTLOUKIO-GMDWALMLSA-N	0	0	494.422	3.120	40	30		JGEBRN
CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)OCC)=C(N)OC1=C2C(=O)C[C@@H](c2ccco2)C1	ZINC000020676981	519865261	/nfs/dbraw/zinc/86/52/61/519865261.db2.gz	SAKPTKMHZXXZPL-WZQKQDCOSA-N	0	0	462.502	3.438	40	30		JGEBRN
CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)OCC)=C(N)OC1=C2C(=O)C[C@@H](c2ccco2)C1	ZINC000020676985	519865785	/nfs/dbraw/zinc/86/57/85/519865785.db2.gz	SAKPTKMHZXXZPL-PVPMGCCUSA-N	0	0	462.502	3.438	40	30		JGEBRN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000033834362	520255289	/nfs/dbraw/zinc/25/52/89/520255289.db2.gz	QCNZUIHJFRXXQC-XWRIVVANSA-N	0	0	486.521	3.178	40	30		JGEBRN
CCOC(=O)C1=Nc2nnnn2[C@H](c2cc(OC)ccc2OC)C1C(=O)c1ccc(Cl)cc1	ZINC000015105903	520473744	/nfs/dbraw/zinc/47/37/44/520473744.db2.gz	ILZMELXQMPHIFF-LJQANCHMSA-N	0	0	469.885	3.059	40	30		JGEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OCC)c(OC)c1	ZINC000009672861	520500060	/nfs/dbraw/zinc/50/00/60/520500060.db2.gz	HAONFIDOVVCLTL-LPLGYCIKSA-N	0	0	457.523	3.270	40	30		JGEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCC)c(OC)c1	ZINC000009672864	520500146	/nfs/dbraw/zinc/50/01/46/520500146.db2.gz	HAONFIDOVVCLTL-YIILKADPSA-N	0	0	457.523	3.270	40	30		JGEBRN
CCN(CC)S(=O)(=O)c1cccc(/C=N/N=C/c2cccc(S(=O)(=O)N(CC)CC)c2)c1	ZINC000019690786	520817374	/nfs/dbraw/zinc/81/73/74/520817374.db2.gz	MWGRVCYLSNUYCE-GJHDBBOXSA-N	0	0	478.640	3.201	40	30		JGEBRN
CCOC(=O)c1sc(N=NC(C(C)=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)c(C(=O)OCC)c1C	ZINC000009404775	521610579	/nfs/dbraw/zinc/61/05/79/521610579.db2.gz	CDSGOLAOJGXQET-XQNSMLJCSA-N	0	0	490.494	3.314	40	30		JGEBRN
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(O)c1	ZINC000035898309	522238392	/nfs/dbraw/zinc/23/83/92/522238392.db2.gz	NIKGDTUCQBHUSZ-KAWZKRMWSA-N	0	0	457.523	3.356	40	30		JGEBRN
COc1cc(OC)c([C@H]2c3c(=O)[nH]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1OC	ZINC000022607077	522835604	/nfs/dbraw/zinc/83/56/04/522835604.db2.gz	VSNMXURBWNSMDK-HXUWFJFHSA-N	0	0	466.538	3.351	40	30		JGEBRN
COCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N\S(=O)(=O)c1ccccc1	ZINC000016666456	523290518	/nfs/dbraw/zinc/29/05/18/523290518.db2.gz	CXEWKALHUQRBRK-MAVBTGMRSA-N	0	0	475.592	3.049	40	30		JGEBRN
COc1ccc(C=NNc2nnc(SCCC(=O)Nc3cccc(NC(C)=O)c3)[nH]2)cc1	ZINC000009695129	523445633	/nfs/dbraw/zinc/44/56/33/523445633.db2.gz	DZSWIZLQYNAQDJ-LPYMAVHISA-N	0	0	453.528	3.339	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)c(Cl)c2)cc1	ZINC000032507272	523886697	/nfs/dbraw/zinc/88/66/97/523886697.db2.gz	VNNGPIFFTDKRHB-OLRZEJHZSA-N	0	0	468.959	3.332	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)c(OC)c1	ZINC000004786830	523942055	/nfs/dbraw/zinc/94/20/55/523942055.db2.gz	IZKUVSALUQSCAC-NQZBTDCJSA-N	0	0	457.523	3.268	40	30		JGEBRN
COc1ccc(Cl)cc1NC(=N)Nc1nc(CSc2nnnn2-c2ccccc2)cc(=O)[nH]1	ZINC000020477857	524216298	/nfs/dbraw/zinc/21/62/98/524216298.db2.gz	UUBZCOBWFAJUPA-UHFFFAOYSA-N	0	0	483.945	3.171	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	ZINC000032508115	524377903	/nfs/dbraw/zinc/37/79/03/524377903.db2.gz	AKOOENCEJDPMFO-ZRFXMRQPSA-N	0	0	450.969	3.193	40	30		JGEBRN
Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc([C@@H](O)CN2CCOCC2)cc1	ZINC000016249474	525533400	/nfs/dbraw/zinc/53/34/00/525533400.db2.gz	MAWVTINMMJELAZ-GCFUEJLLSA-N	0	0	455.518	3.489	40	30		JGEBRN
Ic1ccc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)o1	ZINC000016430350	526426686	/nfs/dbraw/zinc/42/66/86/526426686.db2.gz	DQPYJDSVSPGBEA-DEDYPNTBSA-N	0	0	481.342	3.496	40	30		JGEBRN
CCOC(=O)[C@@](C#N)(CCC(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](C)COC(C)=O	ZINC000005046570	554485707	/nfs/dbraw/zinc/48/57/07/554485707.db2.gz	ANTBCUXMEHZINS-GRTITKRPSA-N	0	0	463.447	3.343	40	30		JGEBRN
N#Cc1ccc(C(=O)Nc2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)c4ccc(F)cc4)C2)C3)cc1	ZINC000008300345	554565901	/nfs/dbraw/zinc/56/59/01/554565901.db2.gz	VZUNVUDRCFPEOO-FXAWDEMLSA-N	0	0	456.477	3.371	40	30	biogenic,in-vitro	JGEBRN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(N(C)C)cc2)cc1	ZINC000008816188	554697777	/nfs/dbraw/zinc/69/77/77/554697777.db2.gz	TUJKKDMJDZOFHU-DEOSSOPVSA-N	0	0	463.578	3.362	40	30		JGEBRN
COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1CCCN1CCOCC1	ZINC000008926897	554824363	/nfs/dbraw/zinc/82/43/63/554824363.db2.gz	HTGHXARVOTZRQZ-QHCPKHFHSA-N	0	0	450.535	3.304	40	30		JGEBRN
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)NC)CC(=O)N2CCc2ccc(OC)cc2)cc1	ZINC000013424340	555398434	/nfs/dbraw/zinc/39/84/34/555398434.db2.gz	HGXPCDJEBGFCCL-ZLWNKQBNSA-N	0	0	469.563	3.182	40	30		JGEBRN
COC(=O)c1c2c(sc1N1C(=O)C[C@@H](SC(=NC#N)Nc3ccccc3)C1=O)CCC2	ZINC000013573580	555512157	/nfs/dbraw/zinc/51/21/57/555512157.db2.gz	ZBLTXIOXTCUTFJ-OAHLLOKOSA-N	0	0	454.533	3.147	40	30		JGEBRN
Cc1ccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)nc2c1	ZINC000020151364	555668202	/nfs/dbraw/zinc/66/82/02/555668202.db2.gz	HMGCUBZHZMBTSI-UHFFFAOYSA-N	0	0	451.508	3.224	40	30		JGEBRN
C=CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nnc1-c1ccc(OC)cc1	ZINC000014083211	555682130	/nfs/dbraw/zinc/68/21/30/555682130.db2.gz	NUGRPRXEQMYDPU-UHFFFAOYSA-N	0	0	496.545	3.444	40	30		JGEBRN
COc1cc(CN=Nc2n[nH]c(SCC(=O)Nc3ccccc3Cl)n2)c([N+](=O)[O-])cc1O	ZINC000020228005	555718770	/nfs/dbraw/zinc/71/87/70/555718770.db2.gz	VWRAELRVIMQKPB-DNTJNYDQSA-N	0	0	477.890	3.257	40	30		JGEBRN
N#Cc1c(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCCC2	ZINC000022707722	555944303	/nfs/dbraw/zinc/94/43/03/555944303.db2.gz	IDTXVPVNYMHFEB-UHFFFAOYSA-N	0	0	471.564	3.370	40	30		JGEBRN
CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312	ZINC000017197224	556238984	/nfs/dbraw/zinc/23/89/84/556238984.db2.gz	KBDSLGBFQAGHBE-AAIISTEXSA-N	0	0	470.518	3.137	40	30		JGEBRN
C=CCOc1ccc(-c2nc3s/c(=C4/c5cc(Br)ccc5N(C)C4=O)c(=O)n3n2)cc1	ZINC000026842461	556264749	/nfs/dbraw/zinc/26/47/49/556264749.db2.gz	BMDNVQDACBTTPT-ZCXUNETKSA-N	0	0	495.358	3.040	40	30		JGEBRN
COCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\S(=O)(=O)c1ccccc1	ZINC000017889072	556270025	/nfs/dbraw/zinc/27/00/25/556270025.db2.gz	DBIFNSVTNVVEES-MAVBTGMRSA-N	0	0	475.592	3.049	40	30		JGEBRN
Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(F)cc23)NC(=O)CSc2nccn2C)n1	ZINC000018077318	556284114	/nfs/dbraw/zinc/28/41/14/556284114.db2.gz	PGJOLZVWYUUEPE-UHFFFAOYSA-N	0	0	480.573	3.366	40	30		JGEBRN
O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	ZINC000032501576	556437118	/nfs/dbraw/zinc/43/71/18/556437118.db2.gz	XCYNEGNMODDMNF-XTHZKXGESA-N	0	0	466.987	3.361	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	ZINC000032503766	556437974	/nfs/dbraw/zinc/43/79/74/556437974.db2.gz	IBRQRUIHGNESQG-PPFPCCQSSA-N	0	0	464.996	3.188	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)cc1	ZINC000032503949	556438365	/nfs/dbraw/zinc/43/83/65/556438365.db2.gz	AGAGBUSQXBFVSP-RRQHQGNBSA-N	0	0	464.996	3.188	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2)cc1	ZINC000032506737	556440240	/nfs/dbraw/zinc/44/02/40/556440240.db2.gz	IPVKQARMVIBFKI-LNQCCUSDSA-N	0	0	495.420	3.302	40	30		JGEBRN
O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	ZINC000032506731	556440244	/nfs/dbraw/zinc/44/02/44/556440244.db2.gz	JEPLLJMRIZDDKO-OOADYSHXSA-N	0	0	465.394	3.293	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)c(Cl)c2)cc1OC	ZINC000032507300	556440892	/nfs/dbraw/zinc/44/08/92/556440892.db2.gz	DBQWAPZYKRQMHR-BFNGYNHWSA-N	0	0	498.985	3.340	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	ZINC000032507295	556440960	/nfs/dbraw/zinc/44/09/60/556440960.db2.gz	XBYGCJWZGNTZMZ-ZAKLOSRSSA-N	0	0	468.959	3.332	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC)c(Cl)c2)cc1	ZINC000032507650	556442235	/nfs/dbraw/zinc/44/22/35/556442235.db2.gz	PYNFCTIUHGNVAP-DGJSXLQFSA-N	0	0	480.995	3.201	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	ZINC000032634957	556456185	/nfs/dbraw/zinc/45/61/85/556456185.db2.gz	MGYVKAQTACQNKQ-ACDXOUECSA-N	0	0	470.494	3.386	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	ZINC000032635137	556456548	/nfs/dbraw/zinc/45/65/48/556456548.db2.gz	SPHYKRZREQZLSE-SFEXGQDGSA-N	0	0	481.393	3.130	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	ZINC000032635299	556456815	/nfs/dbraw/zinc/45/68/15/556456815.db2.gz	FHBBTSLKLXNPMV-XWGOGYMWSA-N	0	0	454.932	3.160	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	ZINC000032639139	556457777	/nfs/dbraw/zinc/45/77/77/556457777.db2.gz	AZOSFQBVSQGTDY-JFOZHCFESA-N	0	0	454.932	3.160	40	30		JGEBRN
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	ZINC000032639567	556458560	/nfs/dbraw/zinc/45/85/60/556458560.db2.gz	IAQQLBBZFVCEJY-HJUNTIBCSA-N	0	0	478.377	3.083	40	30		JGEBRN
CC(=O)OC[C@]1(C(N)=O)O[C@]12CC[C@@H]1[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	ZINC000253504707	560037706	/nfs/dbraw/zinc/03/77/06/560037706.db2.gz	KQHBGQOKEXDCGL-LHIFUCOQSA-N	0	0	459.583	3.437	40	30	biogenic,in-vitro	JGEBRN
N#Cc1ccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4ccc(F)cc4)[C@@H]3CO)cc2)cc1	ZINC000072321403	560077654	/nfs/dbraw/zinc/07/76/54/560077654.db2.gz	UAQUSPLSYJQRLL-ILBGXUMGSA-N	0	0	459.477	3.411	40	30	biogenic,in-vitro	JGEBRN
C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	ZINC000033737224	569632869	/nfs/dbraw/zinc/63/28/69/569632869.db2.gz	OZLLHAOROKTZIN-OAQYLSRUSA-N	0	0	495.605	3.284	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1	ZINC000033744883	569633297	/nfs/dbraw/zinc/63/32/97/569633297.db2.gz	WIDOICNHYXLUJD-UHFFFAOYSA-N	0	0	479.562	3.302	40	30		JGEBRN
Cc1ccc(-n2c(=O)/c(=C\c3ccccc3OC(F)F)s/c2=C(/C#N)C(=O)NC(C)C)c(C)c1	ZINC000033778039	569634420	/nfs/dbraw/zinc/63/44/20/569634420.db2.gz	RHDBGTMNNHOFQQ-AMKMWETESA-N	0	0	483.540	3.145	40	30		JGEBRN
C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	ZINC000033782084	569634637	/nfs/dbraw/zinc/63/46/37/569634637.db2.gz	UWTIQJVTASEKJC-NRFANRHFSA-N	0	0	495.605	3.284	40	30		JGEBRN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCC)cc1	ZINC000033834330	569635993	/nfs/dbraw/zinc/63/59/93/569635993.db2.gz	QUHPXANAAXFIJS-UPKQVVFYSA-N	0	0	471.550	3.278	40	30		JGEBRN
CCNC(=S)N/N=C/c1cc(OC)c(OCC(=O)Nc2ccc(F)cc2)cc1Br	ZINC000034690280	569645691	/nfs/dbraw/zinc/64/56/91/569645691.db2.gz	CBKBOSYBGGKAHT-AUEPDCJTSA-N	0	0	483.363	3.432	40	30		JGEBRN
O=C1Nc2cc([N+](=O)[O-])ccc2NC1=C(NNc1ccccc1)[C@H](O)c1cccc([N+](=O)[O-])c1	ZINC000034871876	569668480	/nfs/dbraw/zinc/66/84/80/569668480.db2.gz	RKTAPZMROCFGAE-UKFDWKQASA-N	0	0	462.422	3.437	40	30		JGEBRN
N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCN(c2ccc(F)cc2)CC1)OCO3	ZINC000035288634	569679592	/nfs/dbraw/zinc/67/95/92/569679592.db2.gz	VSZOIABIBGSDDX-UHFFFAOYSA-N	0	0	450.495	3.415	40	30		JGEBRN
Cc1ccccc1-n1c(=O)/c(=C/c2cccc(Br)c2)s/c1=C(/C#N)C(=O)N1CCCC1	ZINC000035334731	569680979	/nfs/dbraw/zinc/68/09/79/569680979.db2.gz	AWNCTEDPBTXJLH-ZJTSRVKDSA-N	0	0	494.414	3.095	40	30		JGEBRN
COCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccccc1	ZINC000100894578	569774584	/nfs/dbraw/zinc/77/45/84/569774584.db2.gz	DBIFNSVTNVVEES-RSTPCFTMSA-N	0	0	475.592	3.049	40	30		JGEBRN
Oc1ccccc1C=Nn1c(N=NCc2ccccc2O)nnc1N=NCc1ccccc1O	ZINC000100923730	569775974	/nfs/dbraw/zinc/77/59/74/569775974.db2.gz	GPUMSPGQKHHOCM-FUKBIKJQSA-N	0	0	456.466	3.169	40	30		JGEBRN
CCOC(=O)c1ccc(NC(=O)COc2ccccc2C=NNc2cn[nH]c(=O)c2Cl)cc1	ZINC000036617194	569778456	/nfs/dbraw/zinc/77/84/56/569778456.db2.gz	WXMUSDFZAYDJNM-BHGWPJFGSA-N	0	0	469.885	3.476	40	30		JGEBRN
CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCCCN3CCOCC3)o2)cc1	ZINC000036628097	569778994	/nfs/dbraw/zinc/77/89/94/569778994.db2.gz	BXWFHNBZOWJGSC-UHFFFAOYSA-N	0	0	495.605	3.168	40	30		JGEBRN
COc1ccccc1OCC(=O)N1CCN(c2oc(/C=C/c3ccc([N+](=O)[O-])cc3)nc2C#N)CC1	ZINC000036628820	569779161	/nfs/dbraw/zinc/77/91/61/569779161.db2.gz	ISNZWABHQSBLNK-DHZHZOJOSA-N	0	0	489.488	3.361	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(OC)cc1	ZINC000101163812	569785237	/nfs/dbraw/zinc/78/52/37/569785237.db2.gz	QTXAGTMKUZWMGY-UHFFFAOYSA-N	0	0	455.515	3.273	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C)c1	ZINC000101164250	569785288	/nfs/dbraw/zinc/78/52/88/569785288.db2.gz	PJFIZOMEZSHDDF-UHFFFAOYSA-N	0	0	451.552	3.442	40	30		JGEBRN
CN(C)c1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101300031	569790223	/nfs/dbraw/zinc/79/02/23/569790223.db2.gz	FLCSWXISKYBUEA-FZVFMAQTSA-N	0	0	464.012	3.250	40	30		JGEBRN
CCN(CC)c1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301220	569790330	/nfs/dbraw/zinc/79/03/30/569790330.db2.gz	QJPDWDBWLQLRDD-QPBJCBRQSA-N	0	0	457.621	3.377	40	30		JGEBRN
CCN(CC)c1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301535	569790396	/nfs/dbraw/zinc/79/03/96/569790396.db2.gz	BUFPGMWDIAWMST-OLNGELQWSA-N	0	0	487.647	3.386	40	30		JGEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	ZINC000101303094	569790635	/nfs/dbraw/zinc/79/06/35/569790635.db2.gz	UZVKYBSOHSSEHN-DZNXQGIDSA-N	0	0	452.960	3.319	40	30		JGEBRN
COc1ccc(CCN2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101302732	569790653	/nfs/dbraw/zinc/79/06/53/569790653.db2.gz	MSUZHYJLTAYIIE-HDLZPDMHSA-N	0	0	479.023	3.231	40	30		JGEBRN
COc1ccccc1N1C(=NC(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101306961	569790966	/nfs/dbraw/zinc/79/09/66/569790966.db2.gz	DGWXZZVVQNXIGL-RQIDFLJBSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccccc1N1C(=NC(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101306956	569790971	/nfs/dbraw/zinc/79/09/71/569790971.db2.gz	LDUASOYSMBTQEB-NZEUXEMISA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccc(Cl)cc1N1C(=NC(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101307422	569791107	/nfs/dbraw/zinc/79/11/07/569791107.db2.gz	MYCSEJFUQIDZBZ-UECIEQQWSA-N	0	0	468.959	3.332	40	30		JGEBRN
COc1cc(OC)c(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000101310120	569791331	/nfs/dbraw/zinc/79/13/31/569791331.db2.gz	KRQMAIRLQUFXAB-PTOKGBLOSA-N	0	0	496.994	3.038	40	30		JGEBRN
COc1cc(OC)c(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000101310077	569791344	/nfs/dbraw/zinc/79/13/44/569791344.db2.gz	FKEJSQZEBIJYFY-FCKOFNPBSA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2c(C)cccc2C)cc1OC	ZINC000101310023	569791403	/nfs/dbraw/zinc/79/14/03/569791403.db2.gz	QSXHGNNBOROAHA-RNLWERKDSA-N	0	0	474.604	3.165	40	30		JGEBRN
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	ZINC000101314190	569792542	/nfs/dbraw/zinc/79/25/42/569792542.db2.gz	DLICKNVPJCHVHI-QVYPKILJSA-N	0	0	468.959	3.155	40	30		JGEBRN
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	ZINC000101315406	569792605	/nfs/dbraw/zinc/79/26/05/569792605.db2.gz	NCKFJGJSNNOZTF-YGPMHPCDSA-N	0	0	482.986	3.198	40	30		JGEBRN
O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	ZINC000101315433	569792613	/nfs/dbraw/zinc/79/26/13/569792613.db2.gz	AAFWLZCFWMWCOF-YVQFLURJSA-N	0	0	466.987	3.361	40	30		JGEBRN
COc1ccc(CN2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101318440	569793172	/nfs/dbraw/zinc/79/31/72/569793172.db2.gz	KCCPDNCDIBJZRM-YMYHBSLRSA-N	0	0	464.996	3.188	40	30		JGEBRN
COc1ccc(CN2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101318436	569793181	/nfs/dbraw/zinc/79/31/81/569793181.db2.gz	KCCPDNCDIBJZRM-SJYAKKJOSA-N	0	0	464.996	3.188	40	30		JGEBRN
COc1ccc(/C(=N\NC(=S)NN)[C@H](c2ccc(OC)cc2)[C@@H]2c3ccccc3OC2=O)cc1	ZINC000102956507	569829853	/nfs/dbraw/zinc/82/98/53/569829853.db2.gz	FAEGECRBIMIFGK-IJTHWDHXSA-N	0	0	476.558	3.232	40	30		JGEBRN
Cc1ccccc1-n1c(=O)/c(=C/c2cccc(Br)c2)s/c1=C(\C#N)C(=O)N1CCCC1	ZINC000102963010	569830270	/nfs/dbraw/zinc/83/02/70/569830270.db2.gz	AWNCTEDPBTXJLH-YIHBBQGESA-N	0	0	494.414	3.095	40	30		JGEBRN
Cc1ccc(S(=O)(=O)OC[C@H]2[C@H]3CC[C@H](C3=O)[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000104151169	569842055	/nfs/dbraw/zinc/84/20/55/569842055.db2.gz	XIMIIHWJGBEWPY-LRSLUSHPSA-N	0	0	478.588	3.256	40	30		JGEBRN
Cc1cccc(C)c1-n1c(=O)/c(=C/c2ccc(OC(F)F)cc2)s/c1=C(\C#N)C(=O)NC(C)C	ZINC000105518305	569853063	/nfs/dbraw/zinc/85/30/63/569853063.db2.gz	IXPMKOSBNKUGPM-QJSBHHRJSA-N	0	0	483.540	3.145	40	30		JGEBRN
CCNC(=S)N/N=C/c1cc(Br)c(OCC(=O)Nc2ccc(F)cc2)c(OC)c1	ZINC000107848855	569857687	/nfs/dbraw/zinc/85/76/87/569857687.db2.gz	XRFBSFAJBQDITK-AUEPDCJTSA-N	0	0	483.363	3.432	40	30		JGEBRN
CCOC(=O)[C@@]1(C(N)=O)O[C@@]12CC[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	ZINC000118918459	569863367	/nfs/dbraw/zinc/86/33/67/569863367.db2.gz	QJQTUBVOEIHWIT-FGAYRVOSSA-N	0	0	459.583	3.437	40	30		JGEBRN
CCOC(=O)[C@]1(C(N)=O)O[C@@]12CC[C@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	ZINC000118918511	569863380	/nfs/dbraw/zinc/86/33/80/569863380.db2.gz	QJQTUBVOEIHWIT-AYWKGXEBSA-N	0	0	459.583	3.437	40	30		JGEBRN
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/Cc3ccncc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000118921699	569863627	/nfs/dbraw/zinc/86/36/27/569863627.db2.gz	KHHOUARHSDWEKJ-DDPGTWOTSA-N	0	0	494.632	3.365	40	30		JGEBRN
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000169693479	569871483	/nfs/dbraw/zinc/87/14/83/569871483.db2.gz	LMUCNWJGKZINKC-SKVLZSBVSA-N	0	0	455.507	3.370	40	30		JGEBRN
COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C3(C#N)CC3)cc2)CC1	ZINC000222621665	569887122	/nfs/dbraw/zinc/88/71/22/569887122.db2.gz	TZXMGGNWZNBVAZ-UHFFFAOYSA-N	0	0	457.527	3.429	40	30		JGEBRN
C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)s1	ZINC000222789550	569891095	/nfs/dbraw/zinc/89/10/95/569891095.db2.gz	VQQIKYOFCGUBSS-UHFFFAOYSA-N	0	0	468.626	3.498	40	30		JGEBRN
C=CCSc1nnc(NC(=O)CCCN(c2ccccc2OCC)S(C)(=O)=O)s1	ZINC000224347044	569941454	/nfs/dbraw/zinc/94/14/54/569941454.db2.gz	OKEQVHPIIPFESM-UHFFFAOYSA-N	0	0	456.615	3.400	40	30		JGEBRN
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccc(F)cc2)S1(=O)=O	ZINC000224588027	569949687	/nfs/dbraw/zinc/94/96/87/569949687.db2.gz	YHIDNVONNMLKFD-UHFFFAOYSA-N	0	0	476.526	3.105	40	30		JGEBRN
COc1ccc([N+](=O)[O-])cc1-c1ccc(C=NN=c2[nH]c3nonc3nc2Nc2ccc(F)cc2)o1	ZINC000408720786	570026508	/nfs/dbraw/zinc/02/65/08/570026508.db2.gz	DDCOHNLQXFALOD-MYKKPKGFSA-N	0	0	490.411	3.362	40	30		JGEBRN
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(I)c1O	ZINC000408753989	570035016	/nfs/dbraw/zinc/03/50/16/570035016.db2.gz	CXAQTWVATCJUQF-VCHYOVAHSA-N	0	0	460.293	3.016	40	30		JGEBRN
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(OC)cc3OC)o2)cc1	ZINC000408778805	570040838	/nfs/dbraw/zinc/04/08/38/570040838.db2.gz	LHZMSQYWGGKTDH-VULFUBBASA-N	0	0	479.489	3.479	40	30		JGEBRN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccc(Cl)cc1	ZINC000408813918	570049882	/nfs/dbraw/zinc/04/98/82/570049882.db2.gz	FWKBDNCHYCCTQD-PZHBDVNGSA-N	0	0	493.972	3.354	40	30		JGEBRN
C#CCO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](OC(=O)CCCCCCC)[C@@H]1NC(C)=O	ZINC000245189382	570054662	/nfs/dbraw/zinc/05/46/62/570054662.db2.gz	DEACSQNSYUFPTB-CKNNSCNBSA-N	0	0	473.566	3.252	40	30		JGEBRN
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccccc4O)c(=O)n32)cc1	ZINC000408852011	570055786	/nfs/dbraw/zinc/05/57/86/570055786.db2.gz	PKSUEIRSDQWQBE-JDCXBEBJSA-N	0	0	476.554	3.069	40	30		JGEBRN
C=CCOc1c(I)cc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC	ZINC000408885827	570064589	/nfs/dbraw/zinc/06/45/89/570064589.db2.gz	BKXVXGYTTOHJPZ-XDHOZWIPSA-N	0	0	472.304	3.177	40	30		JGEBRN
C#CCOc1c(Br)cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc1Br	ZINC000408901727	570068761	/nfs/dbraw/zinc/06/87/61/570068761.db2.gz	AZTMDSGFRSGYGG-YRNVUSSQSA-N	0	0	484.169	3.036	40	30		JGEBRN
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OC)c2)C(=O)NC1=S	ZINC000408901877	570068885	/nfs/dbraw/zinc/06/88/85/570068885.db2.gz	IFUKZONEHUMKFC-MHWRWJLKSA-N	0	0	485.949	3.179	40	30		JGEBRN
C=CCN1C(=O)/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C(=O)NC1=S	ZINC000408902049	570069074	/nfs/dbraw/zinc/06/90/74/570069074.db2.gz	DYGMMDCYMLLBJM-XNTDXEJSSA-N	0	0	454.420	3.108	40	30		JGEBRN
COc1ccc(S(=O)(=O)Oc2cccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2)cc1	ZINC000408926715	570078596	/nfs/dbraw/zinc/07/85/96/570078596.db2.gz	XQHTYHFDRAELNO-PXLXIMEGSA-N	0	0	460.533	3.084	40	30		JGEBRN
O=[N+]([O-])c1ccccc1C=NN=c1nc2[nH]onc-2nc1Nc1cccc(Br)c1	ZINC000408973195	570089128	/nfs/dbraw/zinc/08/91/28/570089128.db2.gz	JVTVDCGJTSMKOD-DJKKODMXSA-N	0	0	455.232	3.873	40	30		JGEBRN
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)ccc1O	ZINC000409002143	570096647	/nfs/dbraw/zinc/09/66/47/570096647.db2.gz	YECYOJAKZLILNS-NLZIUFDSSA-N	0	0	490.581	3.241	40	30		JGEBRN
Cc1ccccc1NC(=O)COc1ccc(CN=Nc2ncc(F)c(N3CCOCC3)n2)cc1	ZINC000409008351	570098600	/nfs/dbraw/zinc/09/86/00/570098600.db2.gz	WHYXOTPJQHREKI-MZJWZYIUSA-N	0	0	464.501	3.224	40	30		JGEBRN
COc1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)ccc1OCC(=O)Nc1cccc(C)c1	ZINC000409008133	570098609	/nfs/dbraw/zinc/09/86/09/570098609.db2.gz	UJOIVHRSLGRDFQ-MUXKCCDJSA-N	0	0	494.527	3.233	40	30		JGEBRN
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1	ZINC000409036044	570106594	/nfs/dbraw/zinc/10/65/94/570106594.db2.gz	REZGYVYJEYGKHR-ODFZLOHPSA-N	0	0	460.555	3.363	40	30		JGEBRN
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1O	ZINC000409036298	570106732	/nfs/dbraw/zinc/10/67/32/570106732.db2.gz	VNTYTULOYATICV-FQWPPLDYSA-N	0	0	460.555	3.232	40	30		JGEBRN
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2	ZINC000409038473	570107001	/nfs/dbraw/zinc/10/70/01/570107001.db2.gz	PAZOAMQTSHBWHL-ODFZLOHPSA-N	0	0	460.555	3.363	40	30		JGEBRN
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc3c(cc2OC)OCO3)C1=O	ZINC000409053301	570110618	/nfs/dbraw/zinc/11/06/18/570110618.db2.gz	BULQDANPYXAZMR-ZDLGFXPLSA-N	0	0	453.472	3.285	40	30		JGEBRN
C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1	ZINC000409070756	570118231	/nfs/dbraw/zinc/11/82/31/570118231.db2.gz	OVSGRCZSLPQLQC-UHFFFAOYSA-N	0	0	460.504	3.229	40	30		JGEBRN
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(OC)c(O)cc2Br)C1=O	ZINC000409076385	570120090	/nfs/dbraw/zinc/12/00/90/570120090.db2.gz	AUHGWGAQOPJFPU-QPEQYQDCSA-N	0	0	456.314	3.121	40	30		JGEBRN
CCOc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCC(=O)OC	ZINC000409081911	570121862	/nfs/dbraw/zinc/12/18/62/570121862.db2.gz	QYEYXHLLXNEOFS-AWQFTUOYSA-N	0	0	453.249	3.149	40	30		JGEBRN
CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OC	ZINC000409128782	570139213	/nfs/dbraw/zinc/13/92/13/570139213.db2.gz	KWZXISSYAJIZEI-OAHLLOKOSA-N	0	0	452.301	3.321	40	30		JGEBRN
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)o1	ZINC000409130856	570140025	/nfs/dbraw/zinc/14/00/25/570140025.db2.gz	VECNPLYDLLDUFB-WQRHYEAKSA-N	0	0	463.512	3.330	40	30		JGEBRN
CCOc1cc(Br)c([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	ZINC000409138962	570143600	/nfs/dbraw/zinc/14/36/00/570143600.db2.gz	KNKBSENRVURYCT-MRXNPFEDSA-N	0	0	452.301	3.321	40	30		JGEBRN
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3F)cc2)C1	ZINC000409143511	570145745	/nfs/dbraw/zinc/14/57/45/570145745.db2.gz	CHFMEYCLQMALDN-CQSZACIVSA-N	0	0	490.329	3.261	40	30		JGEBRN
COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1OC	ZINC000409170358	570154729	/nfs/dbraw/zinc/15/47/29/570154729.db2.gz	UZRXMRJUQGQIFV-MDIFQPDJSA-N	0	0	467.547	3.410	40	30		JGEBRN
C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OC)c(OC)c1	ZINC000261365019	570168948	/nfs/dbraw/zinc/16/89/48/570168948.db2.gz	PKVGROQXSDDZAO-JOCHJYFZSA-O	0	0	451.528	3.345	40	30		JGEBRN
CCOc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)S2)cc1	ZINC000409220608	570174181	/nfs/dbraw/zinc/17/41/81/570174181.db2.gz	CAXRVNSFHCFFCW-QNGOZBTKSA-N	0	0	467.547	3.215	40	30		JGEBRN
C#CCOc1ccc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1I	ZINC000409249802	570185575	/nfs/dbraw/zinc/18/55/75/570185575.db2.gz	LNSXDWMNXGWGBB-RVDMUPIBSA-N	0	0	457.289	3.376	40	30		JGEBRN
CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)S2)cc1	ZINC000409254422	570186642	/nfs/dbraw/zinc/18/66/42/570186642.db2.gz	XDVLQYRNTMPLTG-QNGOZBTKSA-N	0	0	451.548	3.378	40	30		JGEBRN
COc1cccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c1OCC(N)=O	ZINC000409279758	570190812	/nfs/dbraw/zinc/19/08/12/570190812.db2.gz	IRWWXRGEPUGMNI-UHFFFAOYSA-N	0	0	473.327	3.037	40	30		JGEBRN
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)cc1	ZINC000409280939	570191228	/nfs/dbraw/zinc/19/12/28/570191228.db2.gz	CGCZVCMBODYJHD-UHFFFAOYSA-N	0	0	457.328	3.203	40	30		JGEBRN
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC#N	ZINC000409282922	570191700	/nfs/dbraw/zinc/19/17/00/570191700.db2.gz	HVQLNJIQMUKAPW-UHFFFAOYSA-N	0	0	472.255	3.169	40	30		JGEBRN
COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	ZINC000409292759	570194436	/nfs/dbraw/zinc/19/44/36/570194436.db2.gz	VEBFCXFLVIYJFM-NSHDSACASA-N	0	0	489.282	3.198	40	30		JGEBRN
NC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2ccccc2nc1-c1cc2ccccc2o1	ZINC000409296512	570195498	/nfs/dbraw/zinc/19/54/98/570195498.db2.gz	HZDKKYFXDCMYTE-UHFFFAOYSA-N	0	0	483.440	3.464	40	30		JGEBRN
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(N)=O	ZINC000409296885	570195582	/nfs/dbraw/zinc/19/55/82/570195582.db2.gz	JOPDZZCXKXQUGJ-UHFFFAOYSA-N	0	0	457.328	3.203	40	30		JGEBRN
COC(=O)Cn1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21	ZINC000409297196	570195726	/nfs/dbraw/zinc/19/57/26/570195726.db2.gz	KMZBXOWZIJKDEC-UHFFFAOYSA-N	0	0	453.296	3.477	40	30		JGEBRN
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(N)=O	ZINC000409327482	570202559	/nfs/dbraw/zinc/20/25/59/570202559.db2.gz	UPOZIPGWOQPHBP-CYBMUJFWSA-N	0	0	457.328	3.419	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc(OC)c1	ZINC000409330022	570203746	/nfs/dbraw/zinc/20/37/46/570203746.db2.gz	JQMOVAVGFPXIOA-UHFFFAOYSA-N	0	0	451.552	3.442	40	30		JGEBRN
COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCN(C)C4)o2)c1	ZINC000408583499	570207312	/nfs/dbraw/zinc/20/73/12/570207312.db2.gz	VCQBSAXMNAHVFC-UHFFFAOYSA-N	0	0	471.564	3.406	40	30		JGEBRN
CS(=O)(=O)OCC(COS(C)(=O)=O)[C@@H](c1ccccc1)c1ccccc1Br	ZINC000001600037	194129191	/nfs/dbraw/zinc/12/91/91/194129191.db2.gz	HWHCZZHTZISQHJ-GOSISDBHSA-N	0	0	477.398	3.150	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)c(O)c1	ZINC000004766971	194397802	/nfs/dbraw/zinc/39/78/02/194397802.db2.gz	MZAWYRBJJLNWCF-YIKPVDIZSA-N	0	0	469.534	3.500	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(F)cc1	ZINC000004767093	194397824	/nfs/dbraw/zinc/39/78/24/194397824.db2.gz	MVSMPYLKZFYAQY-ZKYUUJBMSA-N	0	0	459.514	3.407	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccccc1F	ZINC000004767218	194397896	/nfs/dbraw/zinc/39/78/96/194397896.db2.gz	SLGPQTUFHNJITN-ZKYUUJBMSA-N	0	0	459.514	3.407	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(OC)ccc1OC	ZINC000004767633	194398283	/nfs/dbraw/zinc/39/82/83/194398283.db2.gz	HUDXMJQZAVOTBN-DYHNYNMBSA-N	0	0	457.523	3.268	40	30		JGEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@]12c1cc(Br)ccc1NC2=O	ZINC000009926791	195024749	/nfs/dbraw/zinc/02/47/49/195024749.db2.gz	SJHPGPUJDVQYPI-QVQLBTGDSA-N	0	0	499.317	3.396	40	30		JGEBRN
CN1C(=O)C(=Cc2cc(Br)ccc2OCc2ccccc2C#N)C(=O)N(C)C1=S	ZINC000059140062	195393192	/nfs/dbraw/zinc/39/31/92/195393192.db2.gz	ZJNOLIADGUCZIM-UHFFFAOYSA-N	0	0	470.348	3.498	40	30		JGEBRN
CCOC(=O)c1nn(-c2ccccc2)cc1[C@H]1NC(=O)[C@H](C#N)C(=S)N1c1ccc(C)cc1	ZINC000096306021	130056111	/nfs/dbraw/zinc/05/61/11/130056111.db2.gz	PIEOWIZSAUQJDB-RXVVDRJESA-N	0	0	459.531	3.460	40	30		JGEBRN
CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1NC(=O)[C@H](C#N)C(=S)N1c1ccc(C)cc1	ZINC000096306020	130056116	/nfs/dbraw/zinc/05/61/16/130056116.db2.gz	PIEOWIZSAUQJDB-GHTZIAJQSA-N	0	0	459.531	3.460	40	30		JGEBRN
Cc1cccc(C(=O)/N=c2\c(C#N)cc3c(nc4c(C)cccn4c3=O)n2C[C@@H]2CCCO2)c1	ZINC000102918809	130388932	/nfs/dbraw/zinc/38/89/32/130388932.db2.gz	PAVDVOYWSGCNLP-LCNAWROFSA-N	0	0	453.502	3.058	40	30		JGEBRN
C#CCNC(=O)C[C@@H]1c2nc(NC(=O)c3ccc(F)cc3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]12C	ZINC000004222422	518278214	/nfs/dbraw/zinc/27/82/14/518278214.db2.gz	NQEMNTDJJVSQQI-BTMGPYGNSA-N	0	0	499.608	3.090	40	30	biogenic,in-vitro	JGEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	ZINC000032634357	518824682	/nfs/dbraw/zinc/82/46/82/518824682.db2.gz	LJPMKSJQGGDNNP-NVOQOCLGSA-N	0	0	494.422	3.120	40	30		JGEBRN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1cccs1	ZINC000012042565	518845635	/nfs/dbraw/zinc/84/56/35/518845635.db2.gz	NKJIOUYWSSXEBU-DLFJBECYSA-N	0	0	453.542	3.091	40	30		JGEBRN
C=CCn1c2nnc(SCCCCN3C(=O)c4ccccc4C3=O)n2c2ccccc2c1=O	ZINC000015088653	519273464	/nfs/dbraw/zinc/27/34/64/519273464.db2.gz	UBPMDWVSWVWKKU-UHFFFAOYSA-N	0	0	459.531	3.399	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1OC	ZINC000020561143	520208689	/nfs/dbraw/zinc/20/86/89/520208689.db2.gz	ZIHPUMJJFHGKEO-YHJVDBJQSA-N	0	0	457.523	3.270	40	30		JGEBRN
CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2cc(OC)c(OC)c(OC)c2)c([N+](=O)[O-])c1	ZINC000009443161	520798836	/nfs/dbraw/zinc/79/88/36/520798836.db2.gz	ADXPNWIBAXDURY-HYARGMPZSA-N	0	0	480.543	3.487	40	30		JGEBRN
CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1	ZINC000009186042	520799056	/nfs/dbraw/zinc/79/90/56/520799056.db2.gz	XKGUXPSFRJJMTR-HAVVHWLPSA-N	0	0	475.571	3.298	40	30		JGEBRN
COc1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)ccc1OCC(=O)Nc1ccc(C)cc1	ZINC000032109581	522006801	/nfs/dbraw/zinc/00/68/01/522006801.db2.gz	HUGWYNNEBSLBTF-MUXKCCDJSA-N	0	0	494.527	3.233	40	30		JGEBRN
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000036037849	522885233	/nfs/dbraw/zinc/88/52/33/522885233.db2.gz	QPMHNDBVAUWGJQ-IFZYUDKTSA-N	0	0	483.542	3.396	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2Cl)cc1	ZINC000032502585	523886619	/nfs/dbraw/zinc/88/66/19/523886619.db2.gz	PMXUGTGTGCSBGZ-LNQCCUSDSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000032507714	524383778	/nfs/dbraw/zinc/38/37/78/524383778.db2.gz	VEZLXMOCRLVHOQ-PTOKGBLOSA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1ccc(Nc2nc3no[nH]c-3nc2=NN=Cc2cc(OC)c(OC)c(OC)c2)cc1	ZINC000006136727	524722378	/nfs/dbraw/zinc/72/23/78/524722378.db2.gz	RALWYVHCORXTGP-SSDVNMTOSA-N	0	0	451.443	3.237	40	30		JGEBRN
Cc1ccc(-n2c(=O)/c(=C/c3ccc(OC(F)F)cc3)s/c2=C(/C#N)C(=O)N2CCCC2)c(C)c1	ZINC000033760060	525892427	/nfs/dbraw/zinc/89/24/27/525892427.db2.gz	MMLOHACUFSCVQT-RXTWNLTASA-N	0	0	495.551	3.243	40	30		JGEBRN
N#Cc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccc(F)c5)n4)CO[C@H]23)c1	ZINC000005434060	526720168	/nfs/dbraw/zinc/72/01/68/526720168.db2.gz	NQIYHSYTVUPHES-DXBBTUNJSA-N	0	0	461.453	3.350	40	30	biogenic,in-vitro	JGEBRN
O=C(CSc1nnc(NN=Cc2cccc(Br)c2)[nH]1)NCc1ccc2c(c1)OCO2	ZINC000020436749	527050476	/nfs/dbraw/zinc/05/04/76/527050476.db2.gz	KHJYJEFRTSLPDC-LSFURLLWSA-N	0	0	489.355	3.150	40	30		JGEBRN
C=CCN1c2ccc(I)cc2/C(=C2/SC(=S)N(CC)C2=O)C1=O	ZINC000001087678	553905954	/nfs/dbraw/zinc/90/59/54/553905954.db2.gz	ABHOKEADUAJCGH-SEYXRHQNSA-N	0	0	456.330	3.415	40	30		JGEBRN
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000001425577	553969898	/nfs/dbraw/zinc/96/98/98/553969898.db2.gz	HIBTZXAZKZYBSE-DLPLYFIVSA-N	0	0	481.526	3.411	40	30		JGEBRN
N#Cc1ccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[nH]3)CC2)cc1	ZINC000006529687	554548937	/nfs/dbraw/zinc/54/89/37/554548937.db2.gz	PRLIISXLEITORQ-UHFFFAOYSA-N	0	0	488.939	3.499	40	30		JGEBRN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(N(C)C)cc2)cc1	ZINC000008816187	554697853	/nfs/dbraw/zinc/69/78/53/554697853.db2.gz	TUJKKDMJDZOFHU-XMMPIXPASA-N	0	0	463.578	3.362	40	30		JGEBRN
COc1cc(/C=N/NC(=S)NC[C@H]2CCCO2)ccc1OS(=O)(=O)c1cc(C)ccc1C	ZINC000009630504	555458188	/nfs/dbraw/zinc/45/81/88/555458188.db2.gz	XIXZFBOPPSXMMD-QJTDOHDFSA-N	0	0	477.608	3.057	40	30		JGEBRN
C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1cccc(OC)c1	ZINC000013507932	555477488	/nfs/dbraw/zinc/47/74/88/555477488.db2.gz	MLGZZGDMRMTSER-QHCPKHFHSA-N	0	0	453.539	3.223	40	30		JGEBRN
C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)c(OC)c1	ZINC000013508033	555477664	/nfs/dbraw/zinc/47/76/64/555477664.db2.gz	KQOXRENXAKTVLY-XMMPIXPASA-N	0	0	483.565	3.231	40	30		JGEBRN
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OC)c1	ZINC000019858551	555519209	/nfs/dbraw/zinc/51/92/09/555519209.db2.gz	QPMHNDBVAUWGJQ-WVFSVQOHSA-N	0	0	483.542	3.396	40	30		JGEBRN
COc1ccc2nc(NCCCNC(=O)c3cc(OC)c(OC)c(OC)c3)c(C#N)cc2c1	ZINC000020151440	555668162	/nfs/dbraw/zinc/66/81/62/555668162.db2.gz	MOGWDYXRKFQPLL-UHFFFAOYSA-N	0	0	450.495	3.373	40	30		JGEBRN
N#Cc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(Cc3ccco3)CC2)cc1	ZINC000022931198	555984172	/nfs/dbraw/zinc/98/41/72/555984172.db2.gz	NADVWIPZDGDTQM-XMMPIXPASA-N	0	0	457.513	3.232	40	30		JGEBRN
CCOc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Br)cc2)cc1	ZINC000012551638	556033606	/nfs/dbraw/zinc/03/36/06/556033606.db2.gz	PHVAAKUFJIDRMH-WYMPLXKRSA-N	0	0	497.353	3.079	40	30		JGEBRN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000019727456	556362261	/nfs/dbraw/zinc/36/22/61/556362261.db2.gz	WFYVXASYNUSJTP-NBEPNCHPSA-N	0	0	457.523	3.356	40	30		JGEBRN
O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	ZINC000032501575	556436997	/nfs/dbraw/zinc/43/69/97/556436997.db2.gz	XCYNEGNMODDMNF-YVQFLURJSA-N	0	0	466.987	3.361	40	30		JGEBRN
O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	ZINC000032501577	556437126	/nfs/dbraw/zinc/43/71/26/556437126.db2.gz	XCYNEGNMODDMNF-HPTAAFKRSA-N	0	0	466.987	3.361	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2Cl)cc1	ZINC000032502581	556437420	/nfs/dbraw/zinc/43/74/20/556437420.db2.gz	PMXUGTGTGCSBGZ-UGJKGHESSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	ZINC000032502941	556437802	/nfs/dbraw/zinc/43/78/02/556437802.db2.gz	ASSYFXWPSHPIPA-RQIDFLJBSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Br)c2)cc1	ZINC000032504962	556438910	/nfs/dbraw/zinc/43/89/10/556438910.db2.gz	CURLUDBXXJGKAP-UGJKGHESSA-N	0	0	495.420	3.302	40	30		JGEBRN
O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	ZINC000032506726	556440289	/nfs/dbraw/zinc/44/02/89/556440289.db2.gz	JEPLLJMRIZDDKO-GFGLJSBJSA-N	0	0	465.394	3.293	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	ZINC000032507499	556441523	/nfs/dbraw/zinc/44/15/23/556441523.db2.gz	HPAZCQSRPRNQOC-ZAKLOSRSSA-N	0	0	468.959	3.332	40	30		JGEBRN
O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000032507539	556441586	/nfs/dbraw/zinc/44/15/86/556441586.db2.gz	TWBGUYOKHVYKET-MAVJWVOHSA-N	0	0	470.494	3.429	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	ZINC000032634639	556455919	/nfs/dbraw/zinc/45/59/19/556455919.db2.gz	WFPVJNDJARIEFR-DULHLBTOSA-N	0	0	470.494	3.386	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	ZINC000032634986	556456196	/nfs/dbraw/zinc/45/61/96/556456196.db2.gz	YRHIUZGYTNKGEN-ZWTLYLSISA-N	0	0	499.383	3.269	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	ZINC000032634987	556456585	/nfs/dbraw/zinc/45/65/85/556456585.db2.gz	YRHIUZGYTNKGEN-JFOZHCFESA-N	0	0	499.383	3.269	40	30		JGEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	ZINC000032635080	556456593	/nfs/dbraw/zinc/45/65/93/556456593.db2.gz	QBEWVDCTLOUKIO-NVOQOCLGSA-N	0	0	494.422	3.120	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	ZINC000032639138	556457727	/nfs/dbraw/zinc/45/77/27/556457727.db2.gz	AZOSFQBVSQGTDY-ZWTLYLSISA-N	0	0	454.932	3.160	40	30		JGEBRN
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C	ZINC000026979208	563038563	/nfs/dbraw/zinc/03/85/63/563038563.db2.gz	AUDPKCCPWYXNEV-XTLNBZDDSA-N	0	0	478.557	3.070	40	30		JGEBRN
COc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc(OC)c1OC(C)=O	ZINC000059418311	569603195	/nfs/dbraw/zinc/60/31/95/569603195.db2.gz	GASBCJXHOCVBEX-PCLIKHOPSA-N	0	0	483.573	3.241	40	30		JGEBRN
C=CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC	ZINC000059437010	569603873	/nfs/dbraw/zinc/60/38/73/569603873.db2.gz	SZYQYMCTIYCKPB-CIAFOILYSA-N	0	0	483.340	3.106	40	30		JGEBRN
COc1ccc(/C=N/N(CCOC(=O)c2cccc(OC)c2)C2=NS(=O)(=O)c3ccccc32)cc1	ZINC000059488053	569605395	/nfs/dbraw/zinc/60/53/95/569605395.db2.gz	DPZADWPVENEHGC-YZSQISJMSA-N	0	0	493.541	3.346	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	ZINC000033834230	569635846	/nfs/dbraw/zinc/63/58/46/569635846.db2.gz	INXFHOLYOCHHAN-ORPRQENYSA-N	0	0	456.495	3.469	40	30		JGEBRN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1	ZINC000033834251	569635890	/nfs/dbraw/zinc/63/58/90/569635890.db2.gz	JCXBDSNHGBWWID-PDXHDDNESA-N	0	0	471.550	3.278	40	30		JGEBRN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)cc1	ZINC000034854315	569667278	/nfs/dbraw/zinc/66/72/78/569667278.db2.gz	BCBCZNKTXUNTIB-ORPRQENYSA-N	0	0	459.564	3.302	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccccc2c1=O	ZINC000035202715	569678280	/nfs/dbraw/zinc/67/82/80/569678280.db2.gz	AELYXPHVQBVSNR-XFPJRNFQSA-N	0	0	465.502	3.359	40	30		JGEBRN
CCOC(=O)Cc1csc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)n1	ZINC000035288686	569679594	/nfs/dbraw/zinc/67/95/94/569679594.db2.gz	NLIWFKLNSIIKMW-UHFFFAOYSA-N	0	0	456.505	3.128	40	30		JGEBRN
C#CCN1C(=O)S/C(=C/c2cc(Br)cc(I)c2O)C1=O	ZINC000096006184	569731757	/nfs/dbraw/zinc/73/17/57/569731757.db2.gz	OUWGMPIXNDTQDT-BJMVGYQFSA-N	0	0	464.078	3.429	40	30		JGEBRN
N#Cc1nc(/C=C/c2cccc([N+](=O)[O-])c2)oc1N1CCN(C(=O)COc2ccc(F)cc2)CC1	ZINC000036629124	569779274	/nfs/dbraw/zinc/77/92/74/569779274.db2.gz	ILXZKLSTOYSIQT-RUDMXATFSA-N	0	0	477.452	3.492	40	30		JGEBRN
COc1ccccc1OCC(=O)N1CCN(c2oc(/C=C/c3cccc([N+](=O)[O-])c3)nc2C#N)CC1	ZINC000036629115	569779298	/nfs/dbraw/zinc/77/92/98/569779298.db2.gz	MEZRVSQCAAQBEM-MDZDMXLPSA-N	0	0	489.488	3.361	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(OC)c1	ZINC000101163910	569785220	/nfs/dbraw/zinc/78/52/20/569785220.db2.gz	MBOLTEPYUMSBNN-UHFFFAOYSA-N	0	0	455.515	3.273	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C	ZINC000101164215	569785343	/nfs/dbraw/zinc/78/53/43/569785343.db2.gz	TZJKGGSPRKIEMB-UHFFFAOYSA-N	0	0	451.552	3.442	40	30		JGEBRN
CN(C)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101299998	569790188	/nfs/dbraw/zinc/79/01/88/569790188.db2.gz	ZDEHHWYEPWDTSY-RRQHQGNBSA-N	0	0	480.011	3.086	40	30		JGEBRN
CN(C)c1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101300050	569790235	/nfs/dbraw/zinc/79/02/35/569790235.db2.gz	CPOHNVIKXJRJGY-RRQHQGNBSA-N	0	0	464.012	3.250	40	30		JGEBRN
CN(C)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101299994	569790249	/nfs/dbraw/zinc/79/02/49/569790249.db2.gz	ZDEHHWYEPWDTSY-SJYAKKJOSA-N	0	0	480.011	3.086	40	30		JGEBRN
CCN(CC)c1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301225	569790404	/nfs/dbraw/zinc/79/04/04/569790404.db2.gz	QJPDWDBWLQLRDD-DGACYOFESA-N	0	0	457.621	3.377	40	30		JGEBRN
COc1ccc(CCN2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101302696	569790661	/nfs/dbraw/zinc/79/06/61/569790661.db2.gz	PFTBVMVWABRMRQ-ZOSYWJFYSA-N	0	0	495.022	3.067	40	30		JGEBRN
COc1ccccc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101306932	569790932	/nfs/dbraw/zinc/79/09/32/569790932.db2.gz	HKMJVNMWUMEKCI-ZRFXMRQPSA-N	0	0	466.968	3.029	40	30		JGEBRN
Cc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101305634	569790962	/nfs/dbraw/zinc/79/09/62/569790962.db2.gz	GFLMLQOAPWLUBZ-SCQYRGFBSA-N	0	0	450.969	3.329	40	30		JGEBRN
COc1ccc(Cl)cc1N1C(=NC(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101307218	569791020	/nfs/dbraw/zinc/79/10/20/569791020.db2.gz	RLIREPWMNRUIHU-OAVRJRIGSA-N	0	0	450.969	3.193	40	30		JGEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	ZINC000101307795	569791068	/nfs/dbraw/zinc/79/10/68/569791068.db2.gz	IQHKSAABRCNMRD-XWGOGYMWSA-N	0	0	483.384	3.432	40	30		JGEBRN
COc1cc(OC)c(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000101310170	569791325	/nfs/dbraw/zinc/79/13/25/569791325.db2.gz	FNUSHNOODBJJFY-XIRWQIPHSA-N	0	0	498.985	3.340	40	30		JGEBRN
COc1cccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101313494	569792139	/nfs/dbraw/zinc/79/21/39/569792139.db2.gz	XNOLVCAAKMVUML-UGJKGHESSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1cccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101313485	569792219	/nfs/dbraw/zinc/79/22/19/569792219.db2.gz	XNOLVCAAKMVUML-SCQYRGFBSA-N	0	0	450.969	3.193	40	30		JGEBRN
CC(C)c1ccccc1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101316758	569792809	/nfs/dbraw/zinc/79/28/09/569792809.db2.gz	FTLOMEIOLVLOSI-TZMHZFMESA-N	0	0	481.640	3.326	40	30		JGEBRN
COc1ccc(CN2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101318429	569793108	/nfs/dbraw/zinc/79/31/08/569793108.db2.gz	PNPNEMAQYZHSCA-RRQHQGNBSA-N	0	0	464.996	3.188	40	30		JGEBRN
COc1ccc(CN2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101318438	569793112	/nfs/dbraw/zinc/79/31/12/569793112.db2.gz	KCCPDNCDIBJZRM-RRQHQGNBSA-N	0	0	464.996	3.188	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)cc1OC	ZINC000101318278	569793191	/nfs/dbraw/zinc/79/31/91/569793191.db2.gz	SRWFGPAXUFNGDE-CVGGIDTCSA-N	0	0	474.604	3.165	40	30		JGEBRN
COC(=O)c1ccccc1NC(=O)CCC(=O)OC/C(=N\O)c1ccc(Br)cc1	ZINC000101545205	569801333	/nfs/dbraw/zinc/80/13/33/569801333.db2.gz	ZJJUZUPJYLZALJ-HAVVHWLPSA-N	0	0	463.284	3.376	40	30		JGEBRN
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)c1	ZINC000039850444	569812224	/nfs/dbraw/zinc/81/22/24/569812224.db2.gz	NQKOYVNDVAIDOT-FOOJEKODSA-N	0	0	490.581	3.372	40	30		JGEBRN
Cc1cccc(C)c1-n1c(=O)/c(=C/c2ccc(OC(F)F)cc2)s/c1=C(\C#N)C(=O)N1CCCC1	ZINC000102963095	569830297	/nfs/dbraw/zinc/83/02/97/569830297.db2.gz	PEMTXHRUFQWUEI-QRSJFEQASA-N	0	0	495.551	3.243	40	30		JGEBRN
CC(C)(C)Oc1ccc(C[C@@H](NC(=O)OCc2ccccc2)C(=O)ON2C(=O)CCC2=O)cc1	ZINC000103686057	569837128	/nfs/dbraw/zinc/83/71/28/569837128.db2.gz	UQLJTOVTUWDKCW-HXUWFJFHSA-N	0	0	468.506	3.309	40	30		JGEBRN
NNC(=S)NN=C(c1nc2ccc(Cl)cc2[nH]c1=O)[C@@H](O)c1ccc(Cl)cc1Cl	ZINC000104293671	569844824	/nfs/dbraw/zinc/84/48/24/569844824.db2.gz	KFPLYISDELFVFF-UXIIITNFSA-N	0	0	471.757	3.071	40	30		JGEBRN
O=C(COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1Br)N1CCOCC1	ZINC000108074237	569858554	/nfs/dbraw/zinc/85/85/54/569858554.db2.gz	GJJNGOWDEQNMME-UHFFFAOYSA-N	0	0	456.292	3.149	40	30		JGEBRN
C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OC	ZINC000205693709	569874148	/nfs/dbraw/zinc/87/41/48/569874148.db2.gz	IUOXKAZGMKBBFA-NTEUORMPSA-N	0	0	454.298	3.069	40	30		JGEBRN
N#Cc1ccccc1COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1	ZINC000214316719	569876566	/nfs/dbraw/zinc/87/65/66/569876566.db2.gz	ZAEXWOZJCGMUJI-FYJGNVAPSA-N	0	0	463.515	3.032	40	30		JGEBRN
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc4c(c3)OCO4)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	ZINC000218174146	569882953	/nfs/dbraw/zinc/88/29/53/569882953.db2.gz	UOCOPFVSQSFKGJ-MZKRTTBSSA-N	0	0	459.520	3.126	40	30		JGEBRN
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCc2ccc(F)cc2)S1(=O)=O	ZINC000224586861	569949662	/nfs/dbraw/zinc/94/96/62/569949662.db2.gz	KSHVBTSRZGAUIM-UHFFFAOYSA-N	0	0	460.527	3.269	40	30		JGEBRN
Cc1ccc(C)c(Nc2nc(NN=Cc3cc([N+](=O)[O-])ccc3Cl)nc(N3CCOCC3)n2)c1	ZINC000408718510	570026053	/nfs/dbraw/zinc/02/60/53/570026053.db2.gz	SSAOOJYSWHUQBW-ZMOGYAJESA-N	0	0	482.932	3.498	40	30		JGEBRN
COc1cc([N+](=O)[O-])ccc1-c1ccc(C=NN=c2[nH]c3nonc3nc2Nc2ccc(F)cc2)o1	ZINC000408721486	570026833	/nfs/dbraw/zinc/02/68/33/570026833.db2.gz	RMTWDHMICAXLGJ-MYKKPKGFSA-N	0	0	490.411	3.362	40	30		JGEBRN
CCOC(=O)C1=C(C)NC(NC#N)=N[C@@H]1c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-]	ZINC000408732501	570029546	/nfs/dbraw/zinc/02/95/46/570029546.db2.gz	VWIPCCIOAWFIRT-OAQYLSRUSA-N	0	0	465.466	3.090	40	30		JGEBRN
c1ccc(COc2cccc(CN=Nc3nc(N4CCCC4)nc(N4CCOCC4)n3)c2)cc1	ZINC000408734978	570029997	/nfs/dbraw/zinc/02/99/97/570029997.db2.gz	IAKJIHNIOGEIKO-NLRVBDNBSA-N	0	0	459.554	3.333	40	30		JGEBRN
CCOC(=O)COc1cc(Br)c(CN=Nc2ccc([N+](=O)[O-])cn2)cc1OC	ZINC000408749591	570033685	/nfs/dbraw/zinc/03/36/85/570033685.db2.gz	HXHKRLNHXYOXCV-ZBKNUEDVSA-N	0	0	453.249	3.149	40	30		JGEBRN
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C4(C#N)CC4)cc3)CC2)c1	ZINC000226079469	570036396	/nfs/dbraw/zinc/03/63/96/570036396.db2.gz	LUAWRKNFCWPVNJ-UHFFFAOYSA-N	0	0	469.563	3.298	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC	ZINC000226818283	570038601	/nfs/dbraw/zinc/03/86/01/570038601.db2.gz	UBWQZZPBZWRLRQ-UHFFFAOYSA-N	0	0	481.578	3.451	40	30		JGEBRN
CCOC(=O)COc1ccc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OC	ZINC000408789974	570043829	/nfs/dbraw/zinc/04/38/29/570043829.db2.gz	SWWPXIZKXMHFQI-QFIPXVFZSA-N	0	0	463.486	3.379	40	30		JGEBRN
C=CCN1C(=O)/C(=C/c2cc(OC)c(O[C@@H](C)CC)cc2Br)C(=O)NC1=S	ZINC000408902060	570069089	/nfs/dbraw/zinc/06/90/89/570069089.db2.gz	KDIONKQRBDVKGL-ZWSXMNCCSA-N	0	0	453.358	3.448	40	30		JGEBRN
C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)c1	ZINC000408835609	570053039	/nfs/dbraw/zinc/05/30/39/570053039.db2.gz	ONEIJUXPEOOQCE-FOOJEKODSA-N	0	0	472.566	3.119	40	30		JGEBRN
C=CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC	ZINC000408841418	570053726	/nfs/dbraw/zinc/05/37/26/570053726.db2.gz	IZCVQSGYFRPTQR-CIAFOILYSA-N	0	0	482.356	3.293	40	30		JGEBRN
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccccc4)c(=O)n32)cc1	ZINC000408845886	570054483	/nfs/dbraw/zinc/05/44/83/570054483.db2.gz	MBOIATLVGQEPOB-ODFZLOHPSA-N	0	0	460.555	3.363	40	30		JGEBRN
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC)c(Br)c2)C(=O)NC1=S	ZINC000408901748	570068823	/nfs/dbraw/zinc/06/88/23/570068823.db2.gz	BRAVTTNPFDLFKH-UXBLZVDNSA-N	0	0	474.174	3.423	40	30		JGEBRN
C=CCc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1	ZINC000408909333	570071897	/nfs/dbraw/zinc/07/18/97/570071897.db2.gz	GKWOOKFMNPOHQR-WOJGMQOQSA-N	0	0	467.503	3.167	40	30		JGEBRN
CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(OC)c([N+](=O)[O-])c3)NC2=O)cc1	ZINC000408992921	570094556	/nfs/dbraw/zinc/09/45/56/570094556.db2.gz	VABCIHAYNGAKMV-ZDLGFXPLSA-N	0	0	457.464	3.437	40	30		JGEBRN
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	ZINC000409032207	570105916	/nfs/dbraw/zinc/10/59/16/570105916.db2.gz	LPDKBMGVAKLFJF-FOOJEKODSA-N	0	0	490.581	3.372	40	30		JGEBRN
C#CCOc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2	ZINC000409036741	570106735	/nfs/dbraw/zinc/10/67/35/570106735.db2.gz	LZQICKUYEKEWKV-JDCXBEBJSA-N	0	0	492.984	3.464	40	30		JGEBRN
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC	ZINC000409104984	570129786	/nfs/dbraw/zinc/12/97/86/570129786.db2.gz	HGWFXNZFQHBBCA-VCHYOVAHSA-N	0	0	498.333	3.310	40	30		JGEBRN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	ZINC000409116418	570134296	/nfs/dbraw/zinc/13/42/96/570134296.db2.gz	UZELHUHEKRLEKJ-UHFFFAOYSA-N	0	0	456.351	3.314	40	30		JGEBRN
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)OCC)c(Br)c2)C1=O	ZINC000409131592	570140406	/nfs/dbraw/zinc/14/04/06/570140406.db2.gz	JVJRYLOIPWHJTA-MDWZMJQESA-N	0	0	488.132	3.232	40	30		JGEBRN
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3F)cc2)C1	ZINC000409143508	570145754	/nfs/dbraw/zinc/14/57/54/570145754.db2.gz	CHFMEYCLQMALDN-AWEZNQCLSA-N	0	0	490.329	3.261	40	30		JGEBRN
COc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)c1O	ZINC000409157089	570150968	/nfs/dbraw/zinc/15/09/68/570150968.db2.gz	PWYRCIBICKEFDY-OOOVJVDHSA-N	0	0	453.520	3.107	40	30		JGEBRN
COc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)c1OC	ZINC000409168212	570153942	/nfs/dbraw/zinc/15/39/42/570153942.db2.gz	LKUUYTYMUGPKJK-KJPCCVEBSA-N	0	0	467.547	3.410	40	30		JGEBRN
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1[N+](=O)[O-]	ZINC000409181339	570159276	/nfs/dbraw/zinc/15/92/76/570159276.db2.gz	BCHDYARFDCIZRH-PGAZUGQPSA-N	0	0	482.448	3.270	40	30		JGEBRN
C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc(OC)ccc1OC	ZINC000261365741	570169255	/nfs/dbraw/zinc/16/92/55/570169255.db2.gz	UZQVCTNPEJPBNP-JOCHJYFZSA-O	0	0	451.528	3.345	40	30		JGEBRN
COc1cc(-c2c(C#N)c(N)nc(SCC(=O)C(F)(F)F)c2C#N)cc(OC)c1OC	ZINC000261526636	570170360	/nfs/dbraw/zinc/17/03/60/570170360.db2.gz	FKROIXQUUYPTTF-UHFFFAOYSA-N	0	0	452.414	3.323	40	30		JGEBRN
COc1cc(-c2c(C#N)c(N)nc(SCC(=O)Nc3cc(C)on3)c2C#N)cc(OC)c1OC	ZINC000261526904	570170434	/nfs/dbraw/zinc/17/04/34/570170434.db2.gz	PIHXUYIVEWREEB-UHFFFAOYSA-N	0	0	480.506	3.127	40	30		JGEBRN
COc1cc(/C=C2/SC(=Nc3ccccc3Cl)NC2=O)ccc1OCC(=O)N1CCOCC1	ZINC000409219792	570173938	/nfs/dbraw/zinc/17/39/38/570173938.db2.gz	UUNYNXNMINZSFX-DEDYPNTBSA-N	0	0	487.965	3.478	40	30		JGEBRN
CC(C)N1c2ccccc2/C(=N\N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)C1=O	ZINC000409226055	570175965	/nfs/dbraw/zinc/17/59/65/570175965.db2.gz	SPEPPMSLTUCWCM-XHLNEMQHSA-N	0	0	462.602	3.448	40	30		JGEBRN
O=C(COc1ccc(/C=N\c2ccccc2I)cc1)N1CCOCC1	ZINC000409246524	570184392	/nfs/dbraw/zinc/18/43/92/570184392.db2.gz	CHXCXGKYKUMRPC-BKUYFWCQSA-N	0	0	450.276	3.279	40	30		JGEBRN
C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1cc(Br)ccc1O	ZINC000408534541	570189504	/nfs/dbraw/zinc/18/95/04/570189504.db2.gz	SWWZZFGCLWBYBJ-UHFFFAOYSA-N	0	0	467.374	3.490	40	30		JGEBRN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(N)=O)c2ccccc12	ZINC000409276429	570189854	/nfs/dbraw/zinc/18/98/54/570189854.db2.gz	RAJYAWKULWSWBG-UHFFFAOYSA-N	0	0	466.339	3.352	40	30		JGEBRN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)OC	ZINC000409283313	570191788	/nfs/dbraw/zinc/19/17/88/570191788.db2.gz	SBTSMRFVDGXMFU-UHFFFAOYSA-N	0	0	489.282	3.064	40	30		JGEBRN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC#N	ZINC000409289990	570193586	/nfs/dbraw/zinc/19/35/86/570193586.db2.gz	QEDYDRGTBAVSGD-UHFFFAOYSA-N	0	0	456.256	3.414	40	30		JGEBRN
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(N)=O	ZINC000409290829	570193878	/nfs/dbraw/zinc/19/38/78/570193878.db2.gz	VELBQACOQLRMFE-UHFFFAOYSA-N	0	0	493.745	3.266	40	30		JGEBRN
CCOC(=O)COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	ZINC000409291661	570194109	/nfs/dbraw/zinc/19/41/09/570194109.db2.gz	BHHPHQDWCPLHAL-UHFFFAOYSA-N	0	0	474.311	3.300	40	30		JGEBRN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCOCC2)cc1OC	ZINC000409297330	570195725	/nfs/dbraw/zinc/19/57/25/570195725.db2.gz	KGGMKARPXHXCGO-UHFFFAOYSA-N	0	0	471.355	3.449	40	30		JGEBRN
COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc([N+](=O)[O-])c1OCC(N)=O	ZINC000409302793	570197251	/nfs/dbraw/zinc/19/72/51/570197251.db2.gz	GPBKXOZGMYIMQG-UHFFFAOYSA-N	0	0	479.493	3.107	40	30		JGEBRN
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(OC)c1	ZINC000409317713	570200557	/nfs/dbraw/zinc/20/05/57/570200557.db2.gz	RLDZEIDZXBBUGF-CYBMUJFWSA-N	0	0	487.354	3.427	40	30		JGEBRN
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(N)=O	ZINC000409325176	570201916	/nfs/dbraw/zinc/20/19/16/570201916.db2.gz	XJKHPJZOVDBDCG-UHFFFAOYSA-N	0	0	457.328	3.248	40	30		JGEBRN
CC(=O)N1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CNC(=O)c3ccc(C#N)cc3)C=C2C)CC1	ZINC000030879893	291492751	/nfs/dbraw/zinc/49/27/51/291492751.db2.gz	HTSAWODPBCZGJC-SDHOMARFSA-N	0	0	464.610	3.223	40	30	biogenic,in-vitro	JGEBRN
N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCN(c2ccc(F)cc2)CC1)OCCO3	ZINC000001355086	194100871	/nfs/dbraw/zinc/10/08/71/194100871.db2.gz	XDXMWUXSGPZCSY-UHFFFAOYSA-N	0	0	464.522	3.458	40	30		JGEBRN
CCOCCCn1c(=O)/c(=C/c2ccc(OC(F)F)cc2)s/c1=C(/C#N)C(=O)C(C)(C)C	ZINC000003255326	194253209	/nfs/dbraw/zinc/25/32/09/194253209.db2.gz	OBOGYPYEFRSATM-FEGWUIOZSA-N	0	0	464.534	3.056	40	30		JGEBRN
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@@H](CSc1cccs1)C(=O)NO	ZINC000003871648	194365623	/nfs/dbraw/zinc/36/56/23/194365623.db2.gz	XFILPEOLDIKJHX-QRVBRYPASA-N	0	0	477.652	3.098	40	30	in-vivo	JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(N(C)C)cc1	ZINC000004761123	194395972	/nfs/dbraw/zinc/39/59/72/194395972.db2.gz	ZJRYYEYHYBXSAF-YTJPUZGESA-N	0	0	484.593	3.334	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccccc1F	ZINC000004767214	194397919	/nfs/dbraw/zinc/39/79/19/194397919.db2.gz	SLGPQTUFHNJITN-MMACOIQUSA-N	0	0	459.514	3.407	40	30		JGEBRN
N#CCc1ccc(C(C#N)=C(CCCC(=O)Nc2cccc([N+](=O)[O-])c2)NNC(N)=S)cc1	ZINC000005811471	194407798	/nfs/dbraw/zinc/40/77/98/194407798.db2.gz	OUZVIHFOWTXPSP-GNOYWZPDSA-N	0	0	463.523	3.266	40	30		JGEBRN
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc3c(c2Cl)OCO3)C[C@H](C)O1	ZINC000059523001	195408782	/nfs/dbraw/zinc/40/87/82/195408782.db2.gz	WJSBDTXTGCZEIA-DZMAACLTSA-N	0	0	496.929	3.221	40	30		JGEBRN
Cn1c2nc(N=NC=C(Br)Cc3ccccc3)n(Cc3ccccc3)c2c(=O)n(C)c1=O	ZINC000062825033	195431193	/nfs/dbraw/zinc/43/11/93/195431193.db2.gz	HYOYMOOTKWJFTC-FKCPPGRESA-N	0	0	493.365	3.316	40	30		JGEBRN
CC(C)Cn1c(N=NCc2ccc(OCc3ccccc3)cc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000096306604	130057325	/nfs/dbraw/zinc/05/73/25/130057325.db2.gz	NTXASALWAFNKGD-VULFUBBASA-N	0	0	460.538	3.115	40	30		JGEBRN
Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(nc4c(C)cccn4c3=O)n2C[C@H]2CCCO2)cc1	ZINC000102918765	130388919	/nfs/dbraw/zinc/38/89/19/130388919.db2.gz	RERWUBKUUTZBRH-UJZDEDLLSA-N	0	0	453.502	3.058	40	30		JGEBRN
Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(nc4c(C)cccn4c3=O)n2C[C@@H]2CCCO2)cc1	ZINC000102918762	130388936	/nfs/dbraw/zinc/38/89/36/130388936.db2.gz	RERWUBKUUTZBRH-LCNAWROFSA-N	0	0	453.502	3.058	40	30		JGEBRN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1cccs1	ZINC000012042567	518843202	/nfs/dbraw/zinc/84/32/02/518843202.db2.gz	NKJIOUYWSSXEBU-WVCJAJDESA-N	0	0	453.542	3.091	40	30		JGEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	ZINC000022416816	518941787	/nfs/dbraw/zinc/94/17/87/518941787.db2.gz	WPDMAEPAGDEWQY-MRXNPFEDSA-N	0	0	461.971	3.295	40	30		JGEBRN
CCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@]1(O)OC(c2ccc(Br)cc2)=CC1=O	ZINC000016682188	521085151	/nfs/dbraw/zinc/08/51/51/521085151.db2.gz	ZXILXPXEEFNNMW-TZIWHRDSSA-N	0	0	462.296	3.130	40	30		JGEBRN
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1cc(OC)c(OC)c(OC)c1	ZINC000012412936	521277320	/nfs/dbraw/zinc/27/73/20/521277320.db2.gz	MUJXGMWARSVMMC-AYSMAOOMSA-N	0	0	469.490	3.099	40	30		JGEBRN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(O)c1	ZINC000035877284	521709985	/nfs/dbraw/zinc/70/99/85/521709985.db2.gz	XJDWAWHFTQNWGF-MJWYBRSISA-N	0	0	459.564	3.302	40	30		JGEBRN
COc1cc2c3c(c1Br)CN(C=O)CC[C@]31C=C(Br)C(=O)C[C@H]1O2	ZINC000022060150	523055973	/nfs/dbraw/zinc/05/59/73/523055973.db2.gz	BMAIEDSRZQHEEY-RHSMWYFYSA-N	0	0	457.118	3.070	40	30	in-vitro	JGEBRN
COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccccc3C)n(-c3ccccc3)c2=O)cc1	ZINC000016779046	523460392	/nfs/dbraw/zinc/46/03/92/523460392.db2.gz	PYFZQIHNLSPDLU-ILMMHNRGSA-N	0	0	467.550	3.358	40	30		JGEBRN
COc1ccccc1/C=N/n1cnnc1SCC(C)(C)NS(=O)(=O)c1ccc(C)cc1	ZINC000003227123	524326560	/nfs/dbraw/zinc/32/65/60/524326560.db2.gz	PJHZGKHCJNEIPC-YDZHTSKRSA-N	0	0	459.597	3.327	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	ZINC000032502605	524377344	/nfs/dbraw/zinc/37/73/44/524377344.db2.gz	OGASRPBBXQQPGB-NZEUXEMISA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	ZINC000032507293	524377964	/nfs/dbraw/zinc/37/79/64/524377964.db2.gz	XBYGCJWZGNTZMZ-RLKXQLGISA-N	0	0	468.959	3.332	40	30		JGEBRN
O=C1Nc2cc([N+](=O)[O-])ccc2NC1=C(NNc1ccccc1)[C@H](O)c1cccc([N+](=O)[O-])c1	ZINC000017215325	527087579	/nfs/dbraw/zinc/08/75/79/527087579.db2.gz	RKTAPZMROCFGAE-FSTCLIKMSA-N	0	0	462.422	3.437	40	30		JGEBRN
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c(OC)c1	ZINC000008926898	554824284	/nfs/dbraw/zinc/82/42/84/554824284.db2.gz	YPNQAFMSBYLDAQ-XMMPIXPASA-N	0	0	480.561	3.313	40	30		JGEBRN
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)NC)CC(=O)N2CCc2ccc(OC)cc2)cc1	ZINC000013424341	555398523	/nfs/dbraw/zinc/39/85/23/555398523.db2.gz	HGXPCDJEBGFCCL-FDHBPBSMSA-N	0	0	469.563	3.182	40	30		JGEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@H]1c1cccc(OC)c1OC	ZINC000013567977	555505903	/nfs/dbraw/zinc/50/59/03/555505903.db2.gz	SWFOVHMSLSXJMD-VIZZQPHQSA-N	0	0	457.523	3.270	40	30		JGEBRN
COc1ccc(NC(=O)COc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2)cc1	ZINC000019855783	555513368	/nfs/dbraw/zinc/51/33/68/555513368.db2.gz	VQPSCDFROUPDFW-BUVRLJJBSA-N	0	0	453.520	3.334	40	30		JGEBRN
Clc1cccc(Nc2nc(N=NCc3ccc4c(c3)OCO4)nc(N3CCOCC3)n2)c1	ZINC000013602170	555530413	/nfs/dbraw/zinc/53/04/13/555530413.db2.gz	RLTHYXXSYSKHSJ-FSJBWODESA-N	0	0	453.890	3.280	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1C	ZINC000010002250	555590304	/nfs/dbraw/zinc/59/03/04/555590304.db2.gz	YJXBIPQAGRNEHY-UHFFFAOYSA-N	0	0	481.578	3.451	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(F)cc1	ZINC000010041118	555605568	/nfs/dbraw/zinc/60/55/68/555605568.db2.gz	BJDNTVYQWNZQNJ-UHFFFAOYSA-N	0	0	485.541	3.281	40	30		JGEBRN
COc1cc(C=NNc2nnc(SCC(=O)OC3CCCC3)[nH]2)ccc1OCn1cccn1	ZINC000020228719	555719087	/nfs/dbraw/zinc/71/90/87/555719087.db2.gz	VPCYHWRNKNFTQL-WSDLNYQXSA-N	0	0	471.543	3.070	40	30		JGEBRN
C=C1C(=O)[C@@]23[C@H]4OC(C)(C)O[C@@H]2C[C@@H]2C(C)(C)CC[C@@H](OC(C)=O)[C@@]2(C)[C@H]3[C@@H](OC(C)=O)C[C@@]14O	ZINC000016918686	556180298	/nfs/dbraw/zinc/18/02/98/556180298.db2.gz	BJSFYXGNTILBOB-CVXVEBGASA-N	0	0	490.593	3.092	40	30		JGEBRN
COc1ccc(NC(=O)CCC(CC(=O)c2ccccc2Cl)N=Nc2nnc(C)n2N)cc1	ZINC000016953514	556184065	/nfs/dbraw/zinc/18/40/65/556184065.db2.gz	FNEHDOOYTYSNPD-YUMHPJSZSA-N	0	0	469.933	3.422	40	30		JGEBRN
COc1ccc(NC(=O)/C(Cc2cc(=O)oc3cc(O)ccc23)=N\NC(C)(C)C)c(OC)c1	ZINC000016957676	556188898	/nfs/dbraw/zinc/18/88/98/556188898.db2.gz	CIGRQOQEUYOPIT-XHPQRKPJSA-N	0	0	453.495	3.441	40	30		JGEBRN
CC(=O)O[C@@H](C)[C@](C)(O)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@H]2[C@]1(C)OC(C)=O	ZINC000031164547	556393345	/nfs/dbraw/zinc/39/33/45/556393345.db2.gz	LUNCZNVVYHFMOQ-MGXPNDFJSA-N	0	0	452.544	3.038	40	30	biogenic,in-vitro	JGEBRN
COc1cccc(/C=C2\Oc3c(cc4c(c3C)OCN(CCCN3CCOCC3)C4)C2=O)c1	ZINC000032502141	556437333	/nfs/dbraw/zinc/43/73/33/556437333.db2.gz	VMOXZVJFPUIOSC-UCQKPKSFSA-N	0	0	450.535	3.494	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	ZINC000032503764	556438011	/nfs/dbraw/zinc/43/80/11/556438011.db2.gz	IBRQRUIHGNESQG-DGJSXLQFSA-N	0	0	464.996	3.188	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	ZINC000032504052	556438267	/nfs/dbraw/zinc/43/82/67/556438267.db2.gz	WYVSPVJANSXTQW-PFXHXHRVSA-N	0	0	464.996	3.188	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(Cl)cc2)cc1OC	ZINC000032504061	556438304	/nfs/dbraw/zinc/43/83/04/556438304.db2.gz	BUOVUIABCRGFDU-LBINKXCOSA-N	0	0	495.022	3.197	40	30		JGEBRN
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC	ZINC000032505920	556439656	/nfs/dbraw/zinc/43/96/56/556439656.db2.gz	YHKOGWNDECFRDZ-UHQTYDMFSA-N	0	0	461.005	3.395	40	30		JGEBRN
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC	ZINC000032505914	556439740	/nfs/dbraw/zinc/43/97/40/556439740.db2.gz	YHKOGWNDECFRDZ-IKXRYLQMSA-N	0	0	461.005	3.395	40	30		JGEBRN
O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	ZINC000032506456	556439993	/nfs/dbraw/zinc/43/99/93/556439993.db2.gz	FZVWAWMJCWEKML-FBILQTODSA-N	0	0	483.384	3.432	40	30		JGEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	ZINC000032506788	556440554	/nfs/dbraw/zinc/44/05/54/556440554.db2.gz	SCIVFVAONKORJF-ZRFXMRQPSA-N	0	0	495.420	3.302	40	30		JGEBRN
COc1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	ZINC000032506964	556440593	/nfs/dbraw/zinc/44/05/93/556440593.db2.gz	SRGRMKZHXPVUKU-AEPNEWLMSA-N	0	0	452.598	3.276	40	30		JGEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	ZINC000032507484	556441545	/nfs/dbraw/zinc/44/15/45/556441545.db2.gz	OBBVGEPFUJGKLY-JLBSRVSVSA-N	0	0	456.923	3.462	40	30		JGEBRN
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	ZINC000032635081	556456566	/nfs/dbraw/zinc/45/65/66/556456566.db2.gz	QBEWVDCTLOUKIO-AIIKTIQNSA-N	0	0	494.422	3.120	40	30		JGEBRN
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	ZINC000032639334	556458339	/nfs/dbraw/zinc/45/83/39/556458339.db2.gz	KLZRRHAZLHHEFY-BHQQRDBZSA-N	0	0	451.795	3.360	40	30		JGEBRN
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1)c1ccccc1	ZINC000032639555	556458549	/nfs/dbraw/zinc/45/85/49/556458549.db2.gz	YTVYLNHUVPQMFJ-VFAFWLKOSA-N	0	0	498.367	3.206	40	30		JGEBRN
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1)c1ccccc1	ZINC000032639553	556458577	/nfs/dbraw/zinc/45/85/77/556458577.db2.gz	YTVYLNHUVPQMFJ-FTFAEBDGSA-N	0	0	498.367	3.206	40	30		JGEBRN
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	ZINC000032639569	556458582	/nfs/dbraw/zinc/45/85/82/556458582.db2.gz	IAQQLBBZFVCEJY-KRGDBVFUSA-N	0	0	478.377	3.083	40	30		JGEBRN
Cc1ncsc1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3cccc(C#N)c3)cc2)[C@H]1CO	ZINC000072321219	560076720	/nfs/dbraw/zinc/07/67/20/560076720.db2.gz	QAXLJCCZGDJICR-NFBKMPQASA-N	0	0	462.531	3.037	40	30	biogenic,in-vitro	JGEBRN
Fc1ccc(COc2ccccc2CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1	ZINC000059418320	569603193	/nfs/dbraw/zinc/60/31/93/569603193.db2.gz	WPMYLKNVGRCUOJ-WPWMEQJKSA-N	0	0	477.544	3.473	40	30		JGEBRN
C[C@@H]1[C@@H](C)CCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1c2ccccc2NC1=O	ZINC000059489839	569605879	/nfs/dbraw/zinc/60/58/79/569605879.db2.gz	DYEWIURUKITHER-UONOGXRCSA-N	0	0	457.512	3.172	40	30		JGEBRN
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	ZINC000033655449	569629764	/nfs/dbraw/zinc/62/97/64/569629764.db2.gz	GICNNIUOJMAASR-CQSZACIVSA-N	0	0	472.596	3.080	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1	ZINC000033834226	569635839	/nfs/dbraw/zinc/63/58/39/569635839.db2.gz	OMOVMRSKTGXQRV-YIILKADPSA-N	0	0	457.523	3.270	40	30		JGEBRN
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)ON)[C@@H]21	ZINC000067665379	569689004	/nfs/dbraw/zinc/68/90/04/569689004.db2.gz	VNPDMGILLUFNDT-KKZPJREQSA-N	0	0	451.604	3.438	40	30	in-vitro	JGEBRN
C=C1C(=O)[C@@]23[C@H]4OC(C)(C)O[C@@H]2C[C@@H]2C(C)(C)CC[C@@H](OC(C)=O)[C@@]2(C)[C@@H]3[C@@H](OC(C)=O)C[C@@]14O	ZINC000095100269	569721654	/nfs/dbraw/zinc/72/16/54/569721654.db2.gz	BJSFYXGNTILBOB-FEFBMDRESA-N	0	0	490.593	3.092	40	30		JGEBRN
COCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccccc1	ZINC000100894581	569774604	/nfs/dbraw/zinc/77/46/04/569774604.db2.gz	CXEWKALHUQRBRK-RSTPCFTMSA-N	0	0	475.592	3.049	40	30		JGEBRN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1cccs1	ZINC000100918808	569775743	/nfs/dbraw/zinc/77/57/43/569775743.db2.gz	NKJIOUYWSSXEBU-DCKJRJMFSA-N	0	0	453.542	3.091	40	30		JGEBRN
CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	ZINC000100972839	569778172	/nfs/dbraw/zinc/77/81/72/569778172.db2.gz	BPLHDEXVVIPNBK-QKDOTCOFSA-N	0	0	496.408	3.487	40	30		JGEBRN
CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	ZINC000100975535	569778407	/nfs/dbraw/zinc/77/84/07/569778407.db2.gz	OVWSBZXMZHKXIH-UFIXSJTLSA-N	0	0	451.957	3.377	40	30		JGEBRN
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	ZINC000101300454	569790266	/nfs/dbraw/zinc/79/02/66/569790266.db2.gz	QICHERHCUBNCFO-FBILQTODSA-N	0	0	454.932	3.160	40	30		JGEBRN
COc1ccc(CCN2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101302700	569790613	/nfs/dbraw/zinc/79/06/13/569790613.db2.gz	GPLPJGVHGGDULY-SFEJASTKSA-N	0	0	450.626	3.305	40	30		JGEBRN
COc1ccc(OC)c(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101304494	569790847	/nfs/dbraw/zinc/79/08/47/569790847.db2.gz	FTADOUMYUNTYNC-PPFPCCQSSA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1ccc(OC)c(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101304462	569790848	/nfs/dbraw/zinc/79/08/48/569790848.db2.gz	CTRGCIUCGGEQNN-AEZKDZDTSA-N	0	0	452.598	3.276	40	30		JGEBRN
COc1ccc(OC)c(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101304455	569790854	/nfs/dbraw/zinc/79/08/54/569790854.db2.gz	JIUULZIBAVHJCV-PFXHXHRVSA-N	0	0	496.994	3.038	40	30		JGEBRN
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	ZINC000101306061	569790986	/nfs/dbraw/zinc/79/09/86/569790986.db2.gz	MQATVHVCRGVGAC-FBILQTODSA-N	0	0	454.932	3.160	40	30		JGEBRN
COc1cc(OC)c(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000101310121	569791367	/nfs/dbraw/zinc/79/13/67/569791367.db2.gz	KRQMAIRLQUFXAB-JITNXMJGSA-N	0	0	496.994	3.038	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2c(C)cccc2C)cc1OC	ZINC000101310021	569791413	/nfs/dbraw/zinc/79/14/13/569791413.db2.gz	QSXHGNNBOROAHA-XZZKVDLTSA-N	0	0	474.604	3.165	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	ZINC000101312682	569791759	/nfs/dbraw/zinc/79/17/59/569791759.db2.gz	GPODEMYBPBTXAZ-FYSZDROOSA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	ZINC000101312687	569791816	/nfs/dbraw/zinc/79/18/16/569791816.db2.gz	GPODEMYBPBTXAZ-PFXHXHRVSA-N	0	0	480.995	3.201	40	30		JGEBRN
Cc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101312406	569791824	/nfs/dbraw/zinc/79/18/24/569791824.db2.gz	ZTLQHPKOPDAJSI-UGJKGHESSA-N	0	0	450.969	3.329	40	30		JGEBRN
COc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101313421	569792108	/nfs/dbraw/zinc/79/21/08/569792108.db2.gz	UTBUZTPTUSCHSW-LNQCCUSDSA-N	0	0	466.968	3.029	40	30		JGEBRN
Cc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F	ZINC000101314642	569792530	/nfs/dbraw/zinc/79/25/30/569792530.db2.gz	GCOPHAUJQJXMEB-DZNXQGIDSA-N	0	0	468.959	3.468	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000101316331	569792725	/nfs/dbraw/zinc/79/27/25/569792725.db2.gz	JJROGJFBWKAVPK-UECIEQQWSA-N	0	0	468.959	3.332	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000101316329	569792759	/nfs/dbraw/zinc/79/27/59/569792759.db2.gz	JJROGJFBWKAVPK-VLWKVARASA-N	0	0	468.959	3.332	40	30		JGEBRN
C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@H](C)NC(=O)c1ccccc1	ZINC000039546191	569810160	/nfs/dbraw/zinc/81/01/60/569810160.db2.gz	QDNJYCJPAWCYLW-FQEVSTJZSA-N	0	0	490.633	3.396	40	30		JGEBRN
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)c1	ZINC000039850443	569812146	/nfs/dbraw/zinc/81/21/46/569812146.db2.gz	NQKOYVNDVAIDOT-FVIVVMBBSA-N	0	0	490.581	3.372	40	30		JGEBRN
CC(=NNC(N)=S)[C@@H](CN1CCOCC1)[C@@H](c1ccccc1)C1COc2ccccc2C1=O	ZINC000102940697	569829473	/nfs/dbraw/zinc/82/94/73/569829473.db2.gz	QSKCLVDZQVNOJR-SARMBYLRSA-N	0	0	466.607	3.289	40	30		JGEBRN
CS(=O)(=O)OCC(COS(C)(=O)=O)[C@H](c1ccccc1)c1ccccc1Br	ZINC000104259545	569844166	/nfs/dbraw/zinc/84/41/66/569844166.db2.gz	HWHCZZHTZISQHJ-SFHVURJKSA-N	0	0	477.398	3.150	40	30		JGEBRN
NC(=S)N/N=C1\C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C(=O)[C@@H]1c1nc2ccccc2s1	ZINC000104282896	569844722	/nfs/dbraw/zinc/84/47/22/569844722.db2.gz	MIHIQMDEYPMKMM-VAWZZMLVSA-N	0	0	492.369	3.018	40	30		JGEBRN
CCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)c(Br)c1	ZINC000107674890	569857006	/nfs/dbraw/zinc/85/70/06/569857006.db2.gz	OFKWNYGTYMNIBK-LSHDLFTRSA-N	0	0	453.337	3.424	40	30		JGEBRN
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCC#N)c(Cl)c3)C2=O)o1	ZINC000108139810	569858779	/nfs/dbraw/zinc/85/87/79/569858779.db2.gz	HAFGRIUZTJIIHO-ZSOIEALJSA-N	0	0	450.234	3.368	40	30		JGEBRN
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCC#N)c(Br)c3)C2=O)o1	ZINC000108169672	569858897	/nfs/dbraw/zinc/85/88/97/569858897.db2.gz	MIJVPCCPOGUQOJ-ZSOIEALJSA-N	0	0	494.685	3.477	40	30		JGEBRN
COC(=O)c1c2c(sc1N1C(=O)C[C@H](SC(=NC#N)Nc3ccccc3)C1=O)CCC2	ZINC000113481355	569861849	/nfs/dbraw/zinc/86/18/49/569861849.db2.gz	ZBLTXIOXTCUTFJ-HNNXBMFYSA-N	0	0	454.533	3.338	40	30		JGEBRN
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118918550	569863378	/nfs/dbraw/zinc/86/33/78/569863378.db2.gz	SIRRXTGEADRPMY-QRIANMQESA-N	0	0	495.664	3.471	40	30		JGEBRN
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C	ZINC000118922281	569863615	/nfs/dbraw/zinc/86/36/15/569863615.db2.gz	LUJZZFFXIAUOSC-MWKCMWLHSA-N	0	0	486.561	3.270	40	30		JGEBRN
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSc1ncnc2[nH]cnc21	ZINC000118930950	569864003	/nfs/dbraw/zinc/86/40/03/569864003.db2.gz	IXFGOZFADMXDQJ-AESKWFBNSA-N	0	0	496.633	3.248	40	30		JGEBRN
C#CCOc1c(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(Br)cc1OC	ZINC000205735244	569874218	/nfs/dbraw/zinc/87/42/18/569874218.db2.gz	XVULFVOAEFNVBA-OVCLIPMQSA-N	0	0	468.325	3.458	40	30		JGEBRN
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1	ZINC000408596940	569967084	/nfs/dbraw/zinc/96/70/84/569967084.db2.gz	WQBXMXBFKFJDHR-UHFFFAOYSA-N	0	0	497.552	3.093	40	30		JGEBRN
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc4c(c3)OCO4)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	ZINC000225641198	570011556	/nfs/dbraw/zinc/01/15/56/570011556.db2.gz	UOCOPFVSQSFKGJ-TXTKFYIRSA-N	0	0	459.520	3.126	40	30		JGEBRN
C=CCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1OC	ZINC000408700897	570021431	/nfs/dbraw/zinc/02/14/31/570021431.db2.gz	NUZYXHHXWMNPTL-UHFFFAOYSA-N	0	0	471.579	3.284	40	30		JGEBRN
Cc1ccc(NN=c2[nH]c3nonc3nc2NN=Cc2cc([N+](=O)[O-])c(Cl)cc2Cl)cc1	ZINC000408721819	570027227	/nfs/dbraw/zinc/02/72/27/570027227.db2.gz	ZPVJWLXCTARXKJ-WNFQYIGGSA-N	0	0	474.268	3.265	40	30		JGEBRN
CCOC(=O)COc1c(Br)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1OC	ZINC000408748503	570033279	/nfs/dbraw/zinc/03/32/79/570033279.db2.gz	BABGZFLSRODCDT-ZBKNUEDVSA-N	0	0	453.249	3.149	40	30		JGEBRN
C#CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	ZINC000408769930	570038705	/nfs/dbraw/zinc/03/87/05/570038705.db2.gz	QSLSUAJVEOIESD-CVGPFBNFSA-N	0	0	487.606	3.448	40	30		JGEBRN
C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)NCCc3ccccc3)cc2)C(C(=O)OC)=C1C	ZINC000408770776	570038884	/nfs/dbraw/zinc/03/88/84/570038884.db2.gz	ADBVDVNWUMMWEC-QJOMJCCJSA-N	0	0	460.530	3.283	40	30		JGEBRN
C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(I)cc3)o2)C(=O)NC1=S	ZINC000408903689	570070147	/nfs/dbraw/zinc/07/01/47/570070147.db2.gz	WJZWRFSSDGPRDK-GXDHUFHOSA-N	0	0	464.284	3.364	40	30		JGEBRN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	ZINC000408834221	570053037	/nfs/dbraw/zinc/05/30/37/570053037.db2.gz	UBHMSFOMYOEUNU-FQWPPLDYSA-N	0	0	473.554	3.009	40	30		JGEBRN
CC/N=C1\S/C(=C\c2cc(Br)c(OCC(=O)OC)c(OC)c2)C(=O)N1CC	ZINC000408848375	570055056	/nfs/dbraw/zinc/05/50/56/570055056.db2.gz	YJJFAJRBZVRHSY-XNSDCXBGSA-N	0	0	457.346	3.322	40	30		JGEBRN
COC(=O)C1=C(C)N(c2ccccc2)C(=Cc2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)C1=O	ZINC000408877995	570062070	/nfs/dbraw/zinc/06/20/70/570062070.db2.gz	ZTNWAMVFWKKHQH-PXLXIMEGSA-N	0	0	485.496	3.412	40	30		JGEBRN
C=CCN1C(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)C(=O)NC1=S	ZINC000408903394	570070014	/nfs/dbraw/zinc/07/00/14/570070014.db2.gz	SOUJGDFSAIBKMO-NTEUORMPSA-N	0	0	484.446	3.117	40	30		JGEBRN
C#CCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)OCC)cc2Br)C1=O	ZINC000408917527	570075908	/nfs/dbraw/zinc/07/59/08/570075908.db2.gz	WHQHXUGRGRIPHH-OVCLIPMQSA-N	0	0	454.298	3.069	40	30		JGEBRN
COc1ccc(S(=O)(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2OC)cc1	ZINC000408923500	570077962	/nfs/dbraw/zinc/07/79/62/570077962.db2.gz	IYSPVCPRLXURFS-HZHRSRAPSA-N	0	0	490.559	3.092	40	30		JGEBRN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	ZINC000408927822	570079019	/nfs/dbraw/zinc/07/90/19/570079019.db2.gz	RRXITMVJEQZVBV-FBHQFGEZSA-N	0	0	493.972	3.354	40	30		JGEBRN
COc1ccc(N=C2NC(=O)/C(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)S2)cc1	ZINC000408960151	570085499	/nfs/dbraw/zinc/08/54/99/570085499.db2.gz	CNOONQGXBXIXLS-HMAPJEAMSA-N	0	0	476.558	3.400	40	30		JGEBRN
Cc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1	ZINC000408967922	570088134	/nfs/dbraw/zinc/08/81/34/570088134.db2.gz	VSMQWSDIJMPEKQ-MYYYXRDXSA-N	0	0	482.587	3.207	40	30		JGEBRN
COC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=Cc2ccc(OCC(N)=O)cc2)C1=O	ZINC000409001744	570096484	/nfs/dbraw/zinc/09/64/84/570096484.db2.gz	RAXGLCAOLAAIBA-WQRHYEAKSA-N	0	0	471.307	3.190	40	30		JGEBRN
CCOc1cc(/C=C2/SC(=Nc3ccccc3)NC2=O)ccc1OCC(=O)N1CCOCC1	ZINC000409020563	570102822	/nfs/dbraw/zinc/10/28/22/570102822.db2.gz	QPWDKRGDCAARJN-RCCKNPSSSA-N	0	0	467.547	3.215	40	30		JGEBRN
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC	ZINC000409023234	570103626	/nfs/dbraw/zinc/10/36/26/570103626.db2.gz	ZEEWBBGJASJDQR-VCHYOVAHSA-N	0	0	498.333	3.310	40	30		JGEBRN
C[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2c3ccccc3NC2=O)[C@H]1C	ZINC000253563014	570103689	/nfs/dbraw/zinc/10/36/89/570103689.db2.gz	DYEWIURUKITHER-KBPBESRZSA-N	0	0	457.512	3.172	40	30		JGEBRN
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C\c3cn(CC#N)c4ccccc34)sc2=N1	ZINC000409031058	570105857	/nfs/dbraw/zinc/10/58/57/570105857.db2.gz	GFDNNSFRINFBDX-NLZIUFDSSA-N	0	0	482.565	3.277	40	30		JGEBRN
C#CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c2ccccc21	ZINC000409045254	570108553	/nfs/dbraw/zinc/10/85/53/570108553.db2.gz	IFXLZSDSFPZFTJ-OWXSRONMSA-N	0	0	481.577	3.386	40	30		JGEBRN
C=CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cccc1OC	ZINC000409046846	570109003	/nfs/dbraw/zinc/10/90/03/570109003.db2.gz	KXMDVMGTZSNJRH-HWYOBBEWSA-N	0	0	490.581	3.372	40	30		JGEBRN
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])C1=O	ZINC000409052322	570110330	/nfs/dbraw/zinc/11/03/30/570110330.db2.gz	RSXYVESKXOMNRA-WQRHYEAKSA-N	0	0	484.486	3.474	40	30		JGEBRN
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OCC(=O)OC)cc2)C1=O	ZINC000409053620	570110783	/nfs/dbraw/zinc/11/07/83/570110783.db2.gz	NQVXXBBRQITLBW-UYRXBGFRSA-N	0	0	481.526	3.408	40	30		JGEBRN
C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1OCC	ZINC000409057056	570112178	/nfs/dbraw/zinc/11/21/78/570112178.db2.gz	TUJPBJNNUMGGKE-ZHZULCJRSA-N	0	0	480.542	3.254	40	30		JGEBRN
CCOC(=O)COc1c(Br)cc(CN=Nc2ncccc2[N+](=O)[O-])cc1OC	ZINC000409067856	570117196	/nfs/dbraw/zinc/11/71/96/570117196.db2.gz	DJAGYPMYGVOCTP-AWQFTUOYSA-N	0	0	453.249	3.149	40	30		JGEBRN
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(OC)c(OC)cc2Br)C1=O	ZINC000409084560	570122724	/nfs/dbraw/zinc/12/27/24/570122724.db2.gz	WUFWMBXKQGJRTE-ZSOIEALJSA-N	0	0	470.341	3.424	40	30		JGEBRN
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)o1	ZINC000409124720	570137355	/nfs/dbraw/zinc/13/73/55/570137355.db2.gz	CFUHQXRFONBHGJ-WQRHYEAKSA-N	0	0	463.512	3.330	40	30		JGEBRN
CCOc1c(Br)cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	ZINC000409135521	570142136	/nfs/dbraw/zinc/14/21/36/570142136.db2.gz	YWZMVGMZPLSCCG-HNNXBMFYSA-N	0	0	452.301	3.321	40	30		JGEBRN
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NC[C@H]3CCCO3)c3c2cccc3CC)C1=O	ZINC000409137123	570142776	/nfs/dbraw/zinc/14/27/76/570142776.db2.gz	UCDPSOGVJRUZEQ-BDBXIWDTSA-N	0	0	451.548	3.168	40	30		JGEBRN
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)cc3Br)cc2)C1	ZINC000409138353	570143392	/nfs/dbraw/zinc/14/33/92/570143392.db2.gz	ALRQZUXVUVXNIE-MRXNPFEDSA-N	0	0	486.366	3.430	40	30		JGEBRN
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3C(F)(F)F)cc2)C1	ZINC000409140314	570144287	/nfs/dbraw/zinc/14/42/87/570144287.db2.gz	RFIWBFVUTBPYMX-OAHLLOKOSA-N	0	0	461.440	3.378	40	30		JGEBRN
CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc(I)c1OC	ZINC000409146907	570147443	/nfs/dbraw/zinc/14/74/43/570147443.db2.gz	UHWNUXSKLFTFBE-HNNXBMFYSA-N	0	0	499.301	3.163	40	30		JGEBRN
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C3(C#N)CC3)cc2)C1	ZINC000260743383	570156015	/nfs/dbraw/zinc/15/60/15/570156015.db2.gz	PJMSCMKWKJYYQU-INIZCTEOSA-N	0	0	457.527	3.429	40	30		JGEBRN
C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OC)c(OC)c1OC	ZINC000261361970	570167451	/nfs/dbraw/zinc/16/74/51/570167451.db2.gz	BLVKYBCXYIPIFY-HSZRJFAPSA-O	0	0	481.554	3.354	40	30		JGEBRN
CCOC(OCC)C(C#CC#CC(OCC)(OCC)C(OCC)OCC)(OCC)OCC	ZINC000261828278	570170538	/nfs/dbraw/zinc/17/05/38/570170538.db2.gz	JAESMFHPYLCHQF-UHFFFAOYSA-N	0	0	458.592	3.330	40	30		JGEBRN
CC=CC=CC(=O)C1C(=O)[C@@]2(C)[C@H]3C(C(=O)C=CC=CC)C(=O)[C@@]4(C)[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O	ZINC000299888720	570177833	/nfs/dbraw/zinc/17/78/33/570177833.db2.gz	VATYWOIGKMMCMM-QTFNANDISA-N	0	0	496.556	3.254	40	30		JGEBRN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)OC	ZINC000409282842	570191698	/nfs/dbraw/zinc/19/16/98/570191698.db2.gz	OGXKKJROFGMCKV-UHFFFAOYSA-N	0	0	489.282	3.064	40	30		JGEBRN
C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1)S(C)(=O)=O	ZINC000408546818	570193515	/nfs/dbraw/zinc/19/35/15/570193515.db2.gz	WHBGCCMOHWCBHY-UHFFFAOYSA-N	0	0	491.635	3.456	40	30		JGEBRN
CCOC(=O)COc1cc(N(C)C)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	ZINC000409289866	570193633	/nfs/dbraw/zinc/19/36/33/570193633.db2.gz	IOGRIOZHMYQEHC-UHFFFAOYSA-N	0	0	487.354	3.358	40	30		JGEBRN
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c([N+](=O)[O-])c1	ZINC000409297544	570195846	/nfs/dbraw/zinc/19/58/46/570195846.db2.gz	UBRYINQOTHIZJH-UHFFFAOYSA-N	0	0	459.256	3.437	40	30		JGEBRN
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(N)=O	ZINC000409327485	570202636	/nfs/dbraw/zinc/20/26/36/570202636.db2.gz	UPOZIPGWOQPHBP-ZDUSSCGKSA-N	0	0	457.328	3.419	40	30		JGEBRN
C=CCn1c2nnc(SCC(=O)Nc3ccc(C(=O)OCC)cc3)n2c2ccccc2c1=O	ZINC000003294690	194269466	/nfs/dbraw/zinc/26/94/66/194269466.db2.gz	OITGUQJZIDPZKC-UHFFFAOYSA-N	0	0	463.519	3.138	40	30		JGEBRN
Cc1ccc(S(=O)(=O)N/N=C2\CC[C@@H]3C[C@H]2CC/C3=N/NS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000004551887	194391925	/nfs/dbraw/zinc/39/19/25/194391925.db2.gz	ZGEDGGJOCNOEKM-UBNCXMSUSA-N	0	0	488.635	3.482	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(O)c(OC)c1	ZINC000004788081	194399295	/nfs/dbraw/zinc/39/92/95/194399295.db2.gz	RFFABSVRIIQNAI-VYALMSHHSA-N	0	0	469.534	3.500	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(O)c(OC)c1	ZINC000004788072	194399305	/nfs/dbraw/zinc/39/93/05/194399305.db2.gz	RFFABSVRIIQNAI-IIYZAJTGSA-N	0	0	469.534	3.500	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccc([N+](=O)[O-])c1	ZINC000004789326	194399589	/nfs/dbraw/zinc/39/95/89/194399589.db2.gz	AVOLXWSXHSTXCX-YFZFPPMRSA-N	0	0	486.521	3.176	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(F)cc1	ZINC000004767088	194397788	/nfs/dbraw/zinc/39/77/88/194397788.db2.gz	MVSMPYLKZFYAQY-MMACOIQUSA-N	0	0	459.514	3.407	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)c(O)c1	ZINC000004766976	194397828	/nfs/dbraw/zinc/39/78/28/194397828.db2.gz	MZAWYRBJJLNWCF-NJDIQBRYSA-N	0	0	469.534	3.500	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccc(F)c1	ZINC000004767482	194398024	/nfs/dbraw/zinc/39/80/24/194398024.db2.gz	DWXGLRQTENJLJN-UQIDSAAFSA-N	0	0	459.514	3.407	40	30		JGEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(OC)ccc1OC	ZINC000004767625	194398366	/nfs/dbraw/zinc/39/83/66/194398366.db2.gz	HUDXMJQZAVOTBN-WHIIXXIBSA-N	0	0	457.523	3.268	40	30		JGEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@]12c1ccccc1N(C(C)=O)C2=O	ZINC000009926774	195024690	/nfs/dbraw/zinc/02/46/90/195024690.db2.gz	QOEXAMCICIKAQC-JWIGPWBQSA-N	0	0	490.487	3.121	40	30		JGEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@]12c1ccccc1N(CC)C2=O	ZINC000009926766	195024774	/nfs/dbraw/zinc/02/47/74/195024774.db2.gz	TWHVZDGRZICPDK-CBZJRKILSA-N	0	0	458.514	3.455	40	30		JGEBRN
CCOC(=O)COc1c(I)cc(/C=N/NCc2ccccc2OC)cc1OC	ZINC000020763121	195218809	/nfs/dbraw/zinc/21/88/09/195218809.db2.gz	AOUOLBNXWLUSMO-SSDVNMTOSA-N	0	0	498.317	3.374	40	30		JGEBRN
Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(I)o2)cc1	ZINC000059105071	195388578	/nfs/dbraw/zinc/38/85/78/195388578.db2.gz	AXWQVPCCKREWEC-VIZOYTHASA-N	0	0	469.098	3.268	40	30		JGEBRN
CN1C(=O)C(=Cc2ccc(OCc3ccccc3C#N)c(Br)c2)C(=O)N(C)C1=S	ZINC000059139191	195392443	/nfs/dbraw/zinc/39/24/43/195392443.db2.gz	LXLGNUNWKHPDHH-UHFFFAOYSA-N	0	0	470.348	3.498	40	30		JGEBRN
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc3c(c2Cl)OCO3)C[C@@H](C)O1	ZINC000059523003	195408763	/nfs/dbraw/zinc/40/87/63/195408763.db2.gz	WJSBDTXTGCZEIA-ZMUSJTIXSA-N	0	0	496.929	3.221	40	30		JGEBRN
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1ccc(OC)cc1OC	ZINC000096398891	130075600	/nfs/dbraw/zinc/07/56/00/130075600.db2.gz	HCDKWQKFIQFCFH-STZFKDTASA-N	0	0	450.517	3.479	40	30		JGEBRN
C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccccc1OCC	ZINC000013507153	518731313	/nfs/dbraw/zinc/73/13/13/518731313.db2.gz	VETMCBKZXXIDAV-HSZRJFAPSA-N	0	0	453.539	3.223	40	30		JGEBRN
C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1OC	ZINC000004374827	518731637	/nfs/dbraw/zinc/73/16/37/518731637.db2.gz	PJUIRSLSRGLUDR-XMMPIXPASA-N	0	0	483.565	3.231	40	30		JGEBRN
C=CCN1c2ccccc2[C@]2(OCc3ccccc3N2C(=O)CSc2nnc(N)s2)C1=O	ZINC000010157843	518879179	/nfs/dbraw/zinc/87/91/79/518879179.db2.gz	UWDRLHBAIXCHQX-QFIPXVFZSA-N	0	0	465.560	3.161	40	30		JGEBRN
C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)OCC)=C(N)OC1=C2C(=O)C[C@@H](c2ccco2)C1	ZINC000020677015	518879712	/nfs/dbraw/zinc/87/97/12/518879712.db2.gz	INACOJHBPMVKOT-PVPMGCCUSA-N	0	0	460.486	3.214	40	30		JGEBRN
C=CCn1c(COc2ccccc2)nnc1SCCC(=O)Nc1ccc2c(c1)C(=O)NC2=O	ZINC000009695110	519188769	/nfs/dbraw/zinc/18/87/69/519188769.db2.gz	RUSGPWZHYXCMOT-UHFFFAOYSA-N	0	0	463.519	3.048	40	30		JGEBRN
CCCCCCCCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000077312043	520044959	/nfs/dbraw/zinc/04/49/59/520044959.db2.gz	XIROMIKWUKFPAA-BDHVOXNPSA-N	0	0	476.588	3.163	40	30	in-vitro	JGEBRN
CCN(CC)C(=O)C1=C(N)Oc2c3ccccc3oc(=O)c2[C@H]1c1ccc(OCC#N)c(OC)c1	ZINC000008768204	520441670	/nfs/dbraw/zinc/44/16/70/520441670.db2.gz	PMFDLDMJNWVWJP-HXUWFJFHSA-N	0	0	475.501	3.267	40	30		JGEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCC)c(OC)c1	ZINC000009672863	520501588	/nfs/dbraw/zinc/50/15/88/520501588.db2.gz	HAONFIDOVVCLTL-XFPJRNFQSA-N	0	0	457.523	3.270	40	30		JGEBRN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2	ZINC000002806195	521710138	/nfs/dbraw/zinc/71/01/38/521710138.db2.gz	VKVWMLFDDZENDF-XFPJRNFQSA-N	0	0	487.574	3.325	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Br)c2)cc1	ZINC000032504965	523886381	/nfs/dbraw/zinc/88/63/81/523886381.db2.gz	CURLUDBXXJGKAP-LNQCCUSDSA-N	0	0	495.420	3.302	40	30		JGEBRN
Cc1ccc(NC(=O)CSc2sc3c([nH]c(=O)[nH]c3=O)c2C#N)c(Br)c1	ZINC000013568754	525086478	/nfs/dbraw/zinc/08/64/78/525086478.db2.gz	CFPZYLBJNDIGFI-UHFFFAOYSA-N	0	0	451.327	3.364	40	30		JGEBRN
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CSc1ncnc2[nH]cnc21	ZINC000017419653	525341961	/nfs/dbraw/zinc/34/19/61/525341961.db2.gz	DDBPULUXGKNJDE-YJYVLLFLSA-N	0	0	494.617	3.456	40	30		JGEBRN
N#Cc1cccc(NC(=O)Nc2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)COc4ccccc4)C2)C3)c1	ZINC000008300343	526720443	/nfs/dbraw/zinc/72/04/43/526720443.db2.gz	VMYCOGHQQUANQI-VQTJNVASSA-N	0	0	483.528	3.389	40	30	biogenic,in-vitro	JGEBRN
N/N=C(/C(=O)Nc1cccc(Cl)c1)[C@H](C(=O)c1ccc(O)cc1O)[C@H]1OC(=O)c2ccccc21	ZINC000008653544	526816254	/nfs/dbraw/zinc/81/62/54/526816254.db2.gz	KMBSUMWQGOTQHW-XJCBLUKISA-N	0	0	479.876	3.415	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	ZINC000032635136	526981626	/nfs/dbraw/zinc/98/16/26/526981626.db2.gz	SPHYKRZREQZLSE-GFGLJSBJSA-N	0	0	481.393	3.130	40	30		JGEBRN
O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	ZINC000032505559	527221663	/nfs/dbraw/zinc/22/16/63/527221663.db2.gz	LYQKNAMJYVJPPC-LHUFXSHWSA-N	0	0	456.923	3.462	40	30		JGEBRN
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1c(Cl)nc2sccn12	ZINC000015906084	527338297	/nfs/dbraw/zinc/33/82/97/527338297.db2.gz	XDKHHHSMXIKFMG-VCHYOVAHSA-N	0	0	454.921	3.188	40	30		JGEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC(C)C	ZINC000102557811	536897310	/nfs/dbraw/zinc/89/73/10/536897310.db2.gz	NQJFZVVIOZDKDO-UPKQVVFYSA-N	0	0	471.550	3.276	40	30		JGEBRN
COC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)cc1	ZINC000001090050	553906224	/nfs/dbraw/zinc/90/62/24/553906224.db2.gz	LODYUXWNAKWGAV-CLOGCQCWSA-N	0	0	451.478	3.397	40	30		JGEBRN
N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@H](C3)CN(S(=O)(=O)c3ccccc3C#N)C2)c1	ZINC000008295044	554564831	/nfs/dbraw/zinc/56/48/31/554564831.db2.gz	PDHOLRDBLBTKOP-GHTZIAJQSA-N	0	0	456.527	3.067	40	30	biogenic,in-vitro	JGEBRN
CCOc1ccc(/C=N/NC(=S)N=P(N2CCOCC2)(N2CCOCC2)C(C)(C)C)c(O)c1	ZINC000009144446	554936072	/nfs/dbraw/zinc/93/60/72/554936072.db2.gz	ZHIURZWQSNIBSB-HAVVHWLPSA-N	0	0	497.602	3.493	40	30		JGEBRN
C=CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nnc1-c1ccccc1	ZINC000009448649	555221370	/nfs/dbraw/zinc/22/13/70/555221370.db2.gz	SUXMNQXLOPGPCQ-UHFFFAOYSA-N	0	0	466.519	3.435	40	30		JGEBRN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000013451965	555400979	/nfs/dbraw/zinc/40/09/79/555400979.db2.gz	YZDJTORJSMQTQU-HSZRJFAPSA-N	0	0	478.545	3.082	40	30		JGEBRN
C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1cccc(OC)c1	ZINC000013507930	555477504	/nfs/dbraw/zinc/47/75/04/555477504.db2.gz	MLGZZGDMRMTSER-HSZRJFAPSA-N	0	0	453.539	3.223	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(C)c1	ZINC000010000920	555590088	/nfs/dbraw/zinc/59/00/88/555590088.db2.gz	ZKGJHQXPNIEQHH-UHFFFAOYSA-N	0	0	481.578	3.451	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C	ZINC000010127243	555633384	/nfs/dbraw/zinc/63/33/84/555633384.db2.gz	LZYJPYSSIAWGDH-WMZOPIPTSA-N	0	0	487.626	3.198	40	30		JGEBRN
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C	ZINC000010127251	555633412	/nfs/dbraw/zinc/63/34/12/555633412.db2.gz	LZYJPYSSIAWGDH-FUHWJXTLSA-N	0	0	487.626	3.198	40	30		JGEBRN
O=C(CSc1nnc(NN=Cc2cccnc2)[nH]1)Nc1cccc2c1C(=O)c1ccccc1C2=O	ZINC000020530828	555798164	/nfs/dbraw/zinc/79/81/64/555798164.db2.gz	FKSVUDAIAOLAIP-RPPGKUMJSA-N	0	0	483.513	3.152	40	30		JGEBRN
CC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@]2(C)O[C@@]3(COC(=O)C3)CC[C@]2(C)[C@H]2CCC[C@]3(CO3)[C@]12C	ZINC000031167753	556393800	/nfs/dbraw/zinc/39/38/00/556393800.db2.gz	NLLJGJGLOHFJMI-KTLXKXKOSA-N	0	0	478.582	3.336	40	30	biogenic,in-vitro	JGEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	ZINC000032502607	556437455	/nfs/dbraw/zinc/43/74/55/556437455.db2.gz	OGASRPBBXQQPGB-OAVRJRIGSA-N	0	0	450.969	3.193	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)cc1OC	ZINC000032502943	556437743	/nfs/dbraw/zinc/43/77/43/556437743.db2.gz	RRSRTKGOMUVLCG-FCKOFNPBSA-N	0	0	480.995	3.201	40	30		JGEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	ZINC000032504007	556438312	/nfs/dbraw/zinc/43/83/12/556438312.db2.gz	UBVBBSKDIYRQOH-PKBLUPHSSA-N	0	0	452.960	3.319	40	30		JGEBRN
O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	ZINC000032505567	556439480	/nfs/dbraw/zinc/43/94/80/556439480.db2.gz	SVDIZXNHQBFSEB-LHUFXSHWSA-N	0	0	456.923	3.462	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	ZINC000032634555	556455633	/nfs/dbraw/zinc/45/56/33/556455633.db2.gz	DPLGAJXJFDLEHO-OOADYSHXSA-N	0	0	481.393	3.130	40	30		JGEBRN
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000032639199	556457931	/nfs/dbraw/zinc/45/79/31/556457931.db2.gz	RKZQHZHJAAJKGD-DULHLBTOSA-N	0	0	486.493	3.266	40	30		JGEBRN
Fc1ccccc1COc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1	ZINC000059418323	569603151	/nfs/dbraw/zinc/60/31/51/569603151.db2.gz	KXPQZVYDXZIVOT-WPWMEQJKSA-N	0	0	477.544	3.473	40	30		JGEBRN
C#CCOc1c(I)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1OC	ZINC000033931570	569638038	/nfs/dbraw/zinc/63/80/38/569638038.db2.gz	HPGBHNYTLPBHMH-OCKHKDLRSA-N	0	0	452.208	3.061	40	30		JGEBRN
CCNC(=S)N/N=C/c1cc(Br)c(OCC(=O)Nc2ccccc2)c(OC)c1	ZINC000033636131	569629287	/nfs/dbraw/zinc/62/92/87/569629287.db2.gz	PDSWBUPIBXGHFU-SSDVNMTOSA-N	0	0	465.373	3.293	40	30		JGEBRN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)cc1	ZINC000033729050	569632366	/nfs/dbraw/zinc/63/23/66/569632366.db2.gz	JJOBZQJBQLUDJB-XWRIVVANSA-N	0	0	459.514	3.409	40	30		JGEBRN
COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)c([N+](=O)[O-])c1	ZINC000033772211	569634153	/nfs/dbraw/zinc/63/41/53/569634153.db2.gz	JDIPYXNHBPSGDV-ZQFKLAOWSA-N	0	0	454.438	3.353	40	30		JGEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(OC)c1OC	ZINC000033834267	569635979	/nfs/dbraw/zinc/63/59/79/569635979.db2.gz	BNUXFNHTTFDCHM-MJWYBRSISA-N	0	0	487.549	3.279	40	30		JGEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1OC	ZINC000034092363	569639565	/nfs/dbraw/zinc/63/95/65/569639565.db2.gz	SWFOVHMSLSXJMD-YHJVDBJQSA-N	0	0	457.523	3.270	40	30		JGEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1OC	ZINC000034092361	569639602	/nfs/dbraw/zinc/63/96/02/569639602.db2.gz	SWFOVHMSLSXJMD-CYFNAFFESA-N	0	0	457.523	3.270	40	30		JGEBRN
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C	ZINC000035376177	569684882	/nfs/dbraw/zinc/68/48/82/569684882.db2.gz	UCMAAUVDPFRGLQ-UHFFFAOYSA-N	0	0	465.579	3.484	40	30		JGEBRN
CCCCCCCCOC(=O)/C=C(\C)C[C@@H]1OC[C@@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	ZINC000067665217	569688972	/nfs/dbraw/zinc/68/89/72/569688972.db2.gz	YZOLMRFMBVPTIE-WTSUBDIQSA-N	0	0	456.620	3.138	40	30	in-vitro	JGEBRN
C=C(C)CN(CC)C(=O)Cn1c(=O)/c(=C/c2ccc(SC)cc2)s/c1=C\C(=O)C(C)(C)C	ZINC000095927304	569730458	/nfs/dbraw/zinc/73/04/58/569730458.db2.gz	GNVLPIAGKKHBHK-OBUBVWICSA-N	0	0	472.676	3.281	40	30		JGEBRN
CCCN(CCC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1c2ccccc2N(C)C1=O	ZINC000100180319	569754873	/nfs/dbraw/zinc/75/48/73/569754873.db2.gz	IUWAXLVOFKVHCN-ATJXCDBQSA-N	0	0	459.528	3.198	40	30		JGEBRN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	ZINC000100972578	569778229	/nfs/dbraw/zinc/77/82/29/569778229.db2.gz	BLQUWHTVWLPVCA-OCLJWFPGSA-N	0	0	465.503	3.168	40	30		JGEBRN
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4ccccc4OC)CC3)o2)cc1	ZINC000036628719	569779137	/nfs/dbraw/zinc/77/91/37/569779137.db2.gz	DFBKLDDEMIQCKL-FMIVXFBMSA-N	0	0	474.517	3.461	40	30		JGEBRN
N#Cc1nc(/C=C/c2ccc([N+](=O)[O-])cc2)oc1N1CCN(C(=O)COc2ccccc2)CC1	ZINC000036628809	569779180	/nfs/dbraw/zinc/77/91/80/569779180.db2.gz	PRANDDHZGWQOOY-DHZHZOJOSA-N	0	0	459.462	3.352	40	30		JGEBRN
N#Cc1nc(/C=C/c2cccc([N+](=O)[O-])c2)oc1N1CCN(C(=O)COc2ccccc2)CC1	ZINC000036629103	569779289	/nfs/dbraw/zinc/77/92/89/569779289.db2.gz	PUDGDPRHGRENGW-MDZDMXLPSA-N	0	0	459.462	3.352	40	30		JGEBRN
COc1ccccc1N1CCN(CC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)CC1	ZINC000036646462	569779637	/nfs/dbraw/zinc/77/96/37/569779637.db2.gz	IYFGQCUTOMAAPP-UHFFFAOYSA-N	0	0	460.581	3.119	40	30		JGEBRN
CCN(CC)c1ccc(N2C(=NC(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301234	569790434	/nfs/dbraw/zinc/79/04/34/569790434.db2.gz	HIHXQSFDBAJMMG-BEXULBFXSA-N	0	0	487.647	3.386	40	30		JGEBRN
CCN(CC)c1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301217	569790438	/nfs/dbraw/zinc/79/04/38/569790438.db2.gz	QJPDWDBWLQLRDD-KDAGDKNYSA-N	0	0	457.621	3.377	40	30		JGEBRN
CC(C)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101302573	569790531	/nfs/dbraw/zinc/79/05/31/569790531.db2.gz	DULSWYKBVRALIO-TWAXNNGESA-N	0	0	481.640	3.326	40	30		JGEBRN
COc1ccccc1N1C(=NC(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101306946	569790920	/nfs/dbraw/zinc/79/09/20/569790920.db2.gz	LDUASOYSMBTQEB-OAVRJRIGSA-N	0	0	450.969	3.193	40	30		JGEBRN
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	ZINC000101306512	569790952	/nfs/dbraw/zinc/79/09/52/569790952.db2.gz	QICPODUSQYLBAX-SCQYRGFBSA-N	0	0	450.969	3.016	40	30		JGEBRN
COc1ccc(Cl)cc1N1C(=NC(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101307427	569791064	/nfs/dbraw/zinc/79/10/64/569791064.db2.gz	MYCSEJFUQIDZBZ-ZAKLOSRSSA-N	0	0	468.959	3.332	40	30		JGEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	ZINC000101307800	569791075	/nfs/dbraw/zinc/79/10/75/569791075.db2.gz	IQHKSAABRCNMRD-JFOZHCFESA-N	0	0	483.384	3.432	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)cc(C)c2)cc1OC	ZINC000101309462	569791259	/nfs/dbraw/zinc/79/12/59/569791259.db2.gz	LSZWQGVBWSRMRM-LCQAGCGISA-N	0	0	474.604	3.165	40	30		JGEBRN
COc1cc(OC)c(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000101310075	569791342	/nfs/dbraw/zinc/79/13/42/569791342.db2.gz	FKEJSQZEBIJYFY-JITNXMJGSA-N	0	0	480.995	3.201	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2C)cc1OC	ZINC000101310769	569791538	/nfs/dbraw/zinc/79/15/38/569791538.db2.gz	HPVXNOHBTXBJOJ-OWGFFVCZSA-N	0	0	474.604	3.165	40	30		JGEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C)c2C)cc1OC	ZINC000101310770	569791550	/nfs/dbraw/zinc/79/15/50/569791550.db2.gz	HPVXNOHBTXBJOJ-CVGGIDTCSA-N	0	0	474.604	3.165	40	30		JGEBRN
Cc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F	ZINC000101314638	569792492	/nfs/dbraw/zinc/79/24/92/569792492.db2.gz	GCOPHAUJQJXMEB-PKBLUPHSSA-N	0	0	468.959	3.468	40	30		JGEBRN
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	ZINC000101314182	569792508	/nfs/dbraw/zinc/79/25/08/569792508.db2.gz	DLICKNVPJCHVHI-OLRZEJHZSA-N	0	0	468.959	3.155	40	30		JGEBRN
O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	ZINC000101315442	569792584	/nfs/dbraw/zinc/79/25/84/569792584.db2.gz	AAFWLZCFWMWCOF-YGPMHPCDSA-N	0	0	466.987	3.361	40	30		JGEBRN
COc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000101316277	569792693	/nfs/dbraw/zinc/79/26/93/569792693.db2.gz	DWGLYOHJEKQOJS-ZRFXMRQPSA-N	0	0	466.968	3.029	40	30		JGEBRN
COc1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101318752	569793140	/nfs/dbraw/zinc/79/31/40/569793140.db2.gz	QMJZLOULHKSYNP-QNWGQDPCSA-N	0	0	450.969	3.193	40	30		JGEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1Br	ZINC000102010095	569809047	/nfs/dbraw/zinc/80/90/47/569809047.db2.gz	KIQSPOBPEDAXME-JLBUNGTFSA-N	0	0	492.366	3.252	40	30		JGEBRN
O=c1c(C=NN=c2[nH]c3ccccc3[nH]2)c(Sc2nnnn2-c2ccccc2)nc2ccccn21	ZINC000102943964	569829699	/nfs/dbraw/zinc/82/96/99/569829699.db2.gz	ZASBVIFGCVRSBJ-OYKKKHCWSA-N	0	0	480.517	3.144	40	30		JGEBRN
CCOc1ccccc1OCC(=O)N1C[C@@H](C)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1	ZINC000103027005	569831991	/nfs/dbraw/zinc/83/19/91/569831991.db2.gz	LZPBLAAMSBMONS-KJXVGZKYSA-N	0	0	477.608	3.366	40	30		JGEBRN
NNC(=S)NN=C(c1nc2ccc(Cl)cc2[nH]c1=O)[C@H](O)c1ccc(Cl)cc1Cl	ZINC000104293678	569844804	/nfs/dbraw/zinc/84/48/04/569844804.db2.gz	KFPLYISDELFVFF-FWWWNHOTSA-N	0	0	471.757	3.071	40	30		JGEBRN
CC1=C[C@H]2[C@@H]3C[C@@H](C)[C@@]4(OCO[C@]45COCO5)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)CC(C=O)=C(O)C=C12	ZINC000118917740	569863250	/nfs/dbraw/zinc/86/32/50/569863250.db2.gz	WKLPTHVGGWUGJV-ANKBMHORSA-N	0	0	458.551	3.397	40	30		JGEBRN
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CSc1ncnc2[nH]cnc21	ZINC000118930951	569863981	/nfs/dbraw/zinc/86/39/81/569863981.db2.gz	IXFGOZFADMXDQJ-GFSJTYNTSA-N	0	0	496.633	3.248	40	30		JGEBRN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	ZINC000137473620	569864976	/nfs/dbraw/zinc/86/49/76/569864976.db2.gz	RKGTTWCPKNBJOY-ONTRVFCTSA-N	0	0	486.521	3.096	40	30		JGEBRN
C=C(C)COc1ccc2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)c(=O)oc2c1	ZINC000208177786	569874858	/nfs/dbraw/zinc/87/48/58/569874858.db2.gz	CHNKBXKYMPDRMW-RBUKOAKNSA-N	0	0	460.530	3.406	40	30		JGEBRN
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	ZINC000218185680	569883041	/nfs/dbraw/zinc/88/30/41/569883041.db2.gz	IWFVQXWWBOOCAM-IPJJNNNSSA-N	0	0	479.938	3.471	40	30		JGEBRN
C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)s1	ZINC000224563204	569948610	/nfs/dbraw/zinc/94/86/10/569948610.db2.gz	LGLSHZPNUUGMIZ-UHFFFAOYSA-N	0	0	454.599	3.252	40	30		JGEBRN
C=CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)s1	ZINC000224689002	569953626	/nfs/dbraw/zinc/95/36/26/569953626.db2.gz	RIPNZZDAMVNYHW-KRWDZBQOSA-N	0	0	474.589	3.411	40	30		JGEBRN
C=CCSc1nnc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1	ZINC000225838883	570024170	/nfs/dbraw/zinc/02/41/70/570024170.db2.gz	KCSMCZYTRMJNBQ-UHFFFAOYSA-N	0	0	452.505	3.240	40	30		JGEBRN
Cc1ccc(NN=c2[nH]c3nonc3nc2NN=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1	ZINC000408720804	570026543	/nfs/dbraw/zinc/02/65/43/570026543.db2.gz	DLZHOCGIGOEREO-FMCGGJTJSA-N	0	0	471.437	3.218	40	30		JGEBRN
CN(C)c1nc(N=NCc2cc(Br)c(O)cc2O)nc(Nc2ccc(F)cc2)n1	ZINC000408721044	570026679	/nfs/dbraw/zinc/02/66/79/570026679.db2.gz	IVLOZDGMIGOFRB-ZVBGSRNCSA-N	0	0	462.283	3.440	40	30		JGEBRN
CC(N=Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)c1ccc(Br)cc1	ZINC000408726559	570028136	/nfs/dbraw/zinc/02/81/36/570028136.db2.gz	MVCSTGIUSKUUKB-MFKUBSTISA-N	0	0	460.380	3.297	40	30		JGEBRN
CCOc1cc([C@@H]2NC(=N[N+](=O)[O-])NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	ZINC000408729821	570028845	/nfs/dbraw/zinc/02/88/45/570028845.db2.gz	DLCQGULPZARAEF-NRFANRHFSA-N	0	0	469.454	3.217	40	30		JGEBRN
CCOC(=O)C1=C(C)NC(NC#N)=N[C@@H]1c1cc(OCC)c(OCc2ccccc2)cc1[N+](=O)[O-]	ZINC000408732725	570029533	/nfs/dbraw/zinc/02/95/33/570029533.db2.gz	XWSWMTUBFAUEFL-JOCHJYFZSA-N	0	0	479.493	3.481	40	30		JGEBRN
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(C#N)c2)cc1OC	ZINC000226011562	570032523	/nfs/dbraw/zinc/03/25/23/570032523.db2.gz	BGWOSYSTTQDYJU-UHFFFAOYSA-N	0	0	479.558	3.448	40	30		JGEBRN
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2	ZINC000408835106	570053028	/nfs/dbraw/zinc/05/30/28/570053028.db2.gz	YAIQOWZMWFLLPY-FQWPPLDYSA-N	0	0	492.984	3.464	40	30		JGEBRN
C#CCO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC(=O)CCCCCCC)[C@@H]1NC(C)=O	ZINC000245189383	570054696	/nfs/dbraw/zinc/05/46/96/570054696.db2.gz	DEACSQNSYUFPTB-UCNYKPMMSA-N	0	0	473.566	3.252	40	30		JGEBRN
NC(=O)COc1ccc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc1Br	ZINC000408879375	570062427	/nfs/dbraw/zinc/06/24/27/570062427.db2.gz	FQOYGZNIITWVCJ-NVNXTCNLSA-N	0	0	450.289	3.344	40	30		JGEBRN
C=CCN1C(=O)/C(=C/c2cc(Br)c(O[C@H](C)CC)c(OC)c2)C(=O)NC1=S	ZINC000408901269	570068617	/nfs/dbraw/zinc/06/86/17/570068617.db2.gz	CVUDTECHTNHYKN-KAQJVSAMSA-N	0	0	453.358	3.448	40	30		JGEBRN
C=CCN1C(=O)/C(=C/c2cc(OC)c(O[C@H](C)CC)cc2Br)C(=O)NC1=S	ZINC000408902058	570069086	/nfs/dbraw/zinc/06/90/86/570069086.db2.gz	KDIONKQRBDVKGL-KAQJVSAMSA-N	0	0	453.358	3.448	40	30		JGEBRN
C=CCN1C(=O)/C(=C/c2cc(OCC)c(OC(C)C)cc2Br)C(=O)NC1=S	ZINC000408903476	570069997	/nfs/dbraw/zinc/06/99/97/570069997.db2.gz	YJTVYTJHTPJNGW-MDWZMJQESA-N	0	0	453.358	3.448	40	30		JGEBRN
CCOC(=O)COc1cc(Br)c(/C=C2/S/C(=N/C)N(C)C2=O)cc1OCC	ZINC000408930419	570079704	/nfs/dbraw/zinc/07/97/04/570079704.db2.gz	WVDTYXHGBMBAGV-GQEMLDKXSA-N	0	0	457.346	3.322	40	30		JGEBRN
C#CCOc1c(Br)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1OC	ZINC000409021254	570103047	/nfs/dbraw/zinc/10/30/47/570103047.db2.gz	ZPDRTQVNZIHAMI-HGLKBHAMSA-N	0	0	468.325	3.458	40	30		JGEBRN
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1Br	ZINC000409024449	570103879	/nfs/dbraw/zinc/10/38/79/570103879.db2.gz	SUTMGATZHIKVDO-LDADJPATSA-N	0	0	468.307	3.301	40	30		JGEBRN
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C\c3cn(CC#N)c4ccccc34)sc2=N1	ZINC000409031061	570105816	/nfs/dbraw/zinc/10/58/16/570105816.db2.gz	GFDNNSFRINFBDX-WLGHQHAYSA-N	0	0	482.565	3.277	40	30		JGEBRN
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(OC)c1O	ZINC000409031392	570105844	/nfs/dbraw/zinc/10/58/44/570105844.db2.gz	AHUGEHKNUQXZSI-FQWPPLDYSA-N	0	0	490.581	3.241	40	30		JGEBRN
C=CCNC(=O)CCc1c(C)nc2cc(C3CCN(C(=O)COc4ccccc4)CC3)nn2c1C	ZINC000257201593	570108209	/nfs/dbraw/zinc/10/82/09/570108209.db2.gz	AIGHLJXFHMUWKQ-UHFFFAOYSA-N	0	0	475.593	3.366	40	30		JGEBRN
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(OC)c(O)c(OC)c2)C1=O	ZINC000409050867	570109790	/nfs/dbraw/zinc/10/97/90/570109790.db2.gz	BQXMAKKCMJXTDK-ATVHPVEESA-N	0	0	455.488	3.271	40	30		JGEBRN
C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1OC	ZINC000409060042	570113670	/nfs/dbraw/zinc/11/36/70/570113670.db2.gz	RSFYOJGSNCYTTD-UYRXBGFRSA-N	0	0	468.531	3.416	40	30		JGEBRN
C#CCOc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OCC	ZINC000409070005	570117905	/nfs/dbraw/zinc/11/79/05/570117905.db2.gz	ZDIUOVSYECHOFS-KBVGCWLLSA-N	0	0	468.325	3.458	40	30		JGEBRN
C#CCOc1cc(Br)c(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OCC	ZINC000409080600	570121496	/nfs/dbraw/zinc/12/14/96/570121496.db2.gz	NITQOFMCPQCDAG-UJFYRASASA-N	0	0	468.325	3.458	40	30		JGEBRN
C#CCOc1ccc(Br)cc1/C=C1\SC(NC(=O)CC)=C(C(=O)OCC)C1=O	ZINC000409082323	570121966	/nfs/dbraw/zinc/12/19/66/570121966.db2.gz	SFRIIPQCLZIJSO-PTNGSMBKSA-N	0	0	464.337	3.419	40	30		JGEBRN
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC	ZINC000409089611	570124358	/nfs/dbraw/zinc/12/43/58/570124358.db2.gz	OHENOWRXIXBIQJ-WOJGMQOQSA-N	0	0	498.333	3.310	40	30		JGEBRN
C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccc(Br)cc23)C1=O	ZINC000409146155	570147019	/nfs/dbraw/zinc/14/70/19/570147019.db2.gz	JXWWMYHNDIBAMV-ZDLGFXPLSA-N	0	0	490.379	3.485	40	30		JGEBRN
Cc1sc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)c(C#N)c1C	ZINC000409201950	570165681	/nfs/dbraw/zinc/16/56/81/570165681.db2.gz	PCRKDXSUKFJAAB-UHFFFAOYSA-N	0	0	468.608	3.380	40	30		JGEBRN
CCOC(=O)COc1cc(C=NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)ccc1OC	ZINC000409210637	570169519	/nfs/dbraw/zinc/16/95/19/570169519.db2.gz	LUCSZXGAZUVVAG-QQXSKIMKSA-N	0	0	491.552	3.034	40	30		JGEBRN
CN1C2=C(C(=O)CCC2)C(c2ccc(OCC(N)=O)c(Br)c2)C2=C1CCCC2=O	ZINC000409223748	570175274	/nfs/dbraw/zinc/17/52/74/570175274.db2.gz	ITQPQKRFOTYJFH-UHFFFAOYSA-N	0	0	459.340	3.356	40	30		JGEBRN
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OC	ZINC000409224045	570175392	/nfs/dbraw/zinc/17/53/92/570175392.db2.gz	IMZYOAGMBJDYPY-RVDMUPIBSA-N	0	0	487.315	3.385	40	30		JGEBRN
CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(I)c1OCC(N)=O	ZINC000409223758	570175439	/nfs/dbraw/zinc/17/54/39/570175439.db2.gz	HENBZHTVDCAQLR-AWQFTUOYSA-N	0	0	469.235	3.213	40	30		JGEBRN
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Br)c1OCC(N)=O	ZINC000409226959	570176246	/nfs/dbraw/zinc/17/62/46/570176246.db2.gz	WPVLSOSAWZLYFR-UHFFFAOYSA-N	0	0	475.339	3.023	40	30		JGEBRN
COCCN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)SC1=Nc1ccccc1	ZINC000409249644	570185408	/nfs/dbraw/zinc/18/54/08/570185408.db2.gz	NSVJAIQEQFQHEV-IYAWTGHFSA-N	0	0	481.574	3.175	40	30		JGEBRN
CCOC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	ZINC000409280937	570191224	/nfs/dbraw/zinc/19/12/24/570191224.db2.gz	MPDCSBAKKHMWSY-UHFFFAOYSA-N	0	0	489.282	3.200	40	30		JGEBRN
COc1cccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c1OCC(N)=O	ZINC000409284058	570192007	/nfs/dbraw/zinc/19/20/07/570192007.db2.gz	KNPRRAQZFQHKQG-UHFFFAOYSA-N	0	0	487.354	3.211	40	30		JGEBRN
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OC(C)=O	ZINC000409286640	570192733	/nfs/dbraw/zinc/19/27/33/570192733.db2.gz	ZBQFKFQPGKIZGO-UHFFFAOYSA-N	0	0	460.284	3.292	40	30		JGEBRN
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(N)=O	ZINC000409287537	570193015	/nfs/dbraw/zinc/19/30/15/570193015.db2.gz	WHRGOMLVHCQWAN-UHFFFAOYSA-N	0	0	486.370	3.095	40	30		JGEBRN
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(N)=O)c1	ZINC000409311907	570199275	/nfs/dbraw/zinc/19/92/75/570199275.db2.gz	CRRHDXHQZGXSJP-CYBMUJFWSA-N	0	0	457.328	3.419	40	30		JGEBRN
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)cc1	ZINC000409326166	570202182	/nfs/dbraw/zinc/20/21/82/570202182.db2.gz	HOPIKJJDPQLGFF-CYBMUJFWSA-N	0	0	457.328	3.419	40	30		JGEBRN