smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1C(=O)O[C@@H]2[C@H]1CC[C@](C)(O)[C@@]1(/C=C\C)C[C@@]3(C[C@H]21)C(=O)C[C@@]1(C(C)C)C[C@H]13 ZINC000095909665 291135055 /nfs/dbraw/zinc/13/50/55/291135055.db2.gz MKSIZNIZSVXLRJ-MBPBTWAASA-N 0 0 398.543 4.223 1 30 biogenic,in-vitro GIEFRN CCCCCCCCCCCCCCC(=O)[C@@]1(O)C(=O)C=C[C@H]1OC(C)=O ZINC000085584217 291136425 /nfs/dbraw/zinc/13/64/25/291136425.db2.gz WEUHBNPUJHPTSZ-FGZHOGPDSA-N 0 0 380.525 4.448 1 30 biogenic,in-vitro GIEFRN CCOc1ccc(Nc2nc(C#C[C@@](C)(O)CC)nc3c2ncn3C(C)C)cc1 ZINC000013806715 203775848 /nfs/dbraw/zinc/77/58/48/203775848.db2.gz FVOYXCNJIASCPE-QFIPXVFZSA-N 0 0 393.491 4.062 1 30 GIEFRN CCCCOC(=O)N1c2ccccc2NC(=O)[C@@]1(C#CC1CC1)C(F)(F)F ZINC000014943949 203776846 /nfs/dbraw/zinc/77/68/46/203776846.db2.gz FGFRCYMWXMAKFR-SFHVURJKSA-N 0 0 380.366 4.096 1 30 GIEFRN C#CCSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1 ZINC000082150561 203828604 /nfs/dbraw/zinc/82/86/04/203828604.db2.gz CBQGXCITVOLDPX-UHFFFAOYSA-N 0 0 379.507 4.066 1 30 GIEFRN CC1=C2NC[C@H]3[C@@H]4CC[C@H](C(=O)NC(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O ZINC000026396765 204844213 /nfs/dbraw/zinc/84/42/13/204844213.db2.gz WKVCWVDKNDNMPA-LBOBVIFKSA-N 0 0 386.580 4.206 1 30 GIEFRN CC[C@@]1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21 ZINC000036408425 205017860 /nfs/dbraw/zinc/01/78/60/205017860.db2.gz DOUYVHLXGYRPAP-OAQYLSRUSA-N 0 0 377.469 4.248 1 30 GIEFRN CCC[C@H]1OC(=O)C2=C1NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Cl)c1 ZINC000040568149 205066829 /nfs/dbraw/zinc/06/68/29/205066829.db2.gz IQBQBXMCAFMPMR-HUUCEWRRSA-N 0 0 394.254 4.354 1 30 GIEFRN N#Cc1c(N)nc(SCc2ccccc2)c(C#N)c1-c1ccc2c(c1)OCO2 ZINC000040835367 205072236 /nfs/dbraw/zinc/07/22/36/205072236.db2.gz ATMOPPAGWVJNJD-UHFFFAOYSA-N 0 0 386.436 4.095 1 30 GIEFRN C=CCN(C(=O)[C@@]12C=CC(=O)C(=C(C)C1)C2)c1ccc(Br)cc1F ZINC000053229236 205134812 /nfs/dbraw/zinc/13/48/12/205134812.db2.gz NGDNBMOXJJJXJS-KUHUBIRLSA-N 0 0 390.252 4.199 1 30 GIEFRN COC(=O)/C(C)=C1\C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@]21C ZINC000058649928 205177572 /nfs/dbraw/zinc/17/75/72/205177572.db2.gz JARDBLDBNZWSCS-MWJQXVGMSA-N 0 0 390.520 4.239 1 30 GIEFRN CCC(CC)C(=O)N(C)c1c(C)nc2c(OCc3ccc(C#N)cc3)cccn21 ZINC000061895518 205182831 /nfs/dbraw/zinc/18/28/31/205182831.db2.gz GNLIHGSWYOIBQZ-UHFFFAOYSA-N 0 0 390.487 4.492 3 30 GIEFRN Cc1cnc(Nc2ccc(C#N)cc2)nc1[C@@H](O)c1ccccc1Br ZINC000072114474 205304666 /nfs/dbraw/zinc/30/46/66/205304666.db2.gz VAZWEQGUDFNXPD-SFHVURJKSA-N 0 0 395.260 4.245 1 30 GIEFRN Ic1ccc(-c2csc(N=NCc3ccco3)n2)cc1 ZINC000084727908 205399073 /nfs/dbraw/zinc/39/90/73/205399073.db2.gz JWOZRBXLQHHVBJ-LZYBPNLTSA-N 0 0 395.225 4.454 1 30 GIEFRN CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@@H]1n1cc(C2CCCCC2)nn1 ZINC000096904727 205576167 /nfs/dbraw/zinc/57/61/67/205576167.db2.gz DNRCXULLPXOXGG-NRFANRHFSA-N 0 0 377.444 4.009 1 30 GIEFRN O=C(NC(=O)c1c(F)cccc1F)Nc1cc(F)c(OC(F)(F)F)cc1F ZINC000103177569 205641424 /nfs/dbraw/zinc/64/14/24/205641424.db2.gz NXAHHAYBBMTFAZ-UHFFFAOYSA-N 0 0 396.218 4.104 1 30 GIEFRN C#CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1 ZINC000073197613 206209377 /nfs/dbraw/zinc/20/93/77/206209377.db2.gz RASWNBYQBOTPTJ-UHFFFAOYSA-N 0 0 379.894 4.111 1 30 GIEFRN Nc1ccc(/C=C/C(=O)/C=C/c2ccc(I)cc2)cc1 ZINC000071296322 222180733 /nfs/dbraw/zinc/18/07/33/222180733.db2.gz RTFHQGDTAYUXOT-YDWXAUTNSA-N 0 0 375.209 4.169 1 30 GIEFRN Cc1ccc(NC(=S)N=NC(C)c2ccc(N3CCOCC3)cc2)cc1C ZINC000008687733 527537452 /nfs/dbraw/zinc/53/74/52/527537452.db2.gz LHKKRGHSIHBOSH-HAVVHWLPSA-N 0 0 382.533 4.262 3 30 GIEFRN C=C1C(=O)O[C@H]2C[C@H]1[C@H](OC(C)=O)C/C(C)=C\CC/C(C)=C\CC[C@]2(C)O ZINC000003978549 560192632 /nfs/dbraw/zinc/19/26/32/560192632.db2.gz WMGWWFHPPNGBBT-DLFMSXEESA-N 0 0 376.493 4.014 1 30 in-vitro GIEFRN C=CCN(CC=C)c1nc2c(ncn2C(C)C)c(NCc2ccc(OC)cc2)n1 ZINC000026637038 203785206 /nfs/dbraw/zinc/78/52/06/203785206.db2.gz NDRPWFUBQYAYPV-UHFFFAOYSA-N 0 0 392.507 4.206 1 30 GIEFRN Cc1nc(N=NC(C)c2ccc(Br)cc2)cc(N2CCCCC2)n1 ZINC000004595629 204056909 /nfs/dbraw/zinc/05/69/09/204056909.db2.gz ANYPJMIYSNPMPB-LPYMAVHISA-N 0 0 388.313 4.374 3 30 GIEFRN CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(C#N)ccc32)cc1 ZINC000005138674 204113878 /nfs/dbraw/zinc/11/38/78/204113878.db2.gz GNAMSYNRHDVJQM-UHFFFAOYSA-N 0 0 388.452 4.375 1 30 GIEFRN N#Cc1ccc(Nc2nc(Cc3c(Cl)cccc3Cl)nc(NO)n2)cc1 ZINC000005932847 204157162 /nfs/dbraw/zinc/15/71/62/204157162.db2.gz JFMZQTVNYCWQGT-UHFFFAOYSA-N 0 0 387.230 4.186 1 30 aggregator GIEFRN CCCCN1C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccc(C#N)cc3)N2C1=O ZINC000013527942 204492386 /nfs/dbraw/zinc/49/23/86/204492386.db2.gz APRRYVXAPDLUIH-IRLDBZIGSA-N 0 0 398.466 4.118 1 30 GIEFRN CC(=O)O[C@@H]1C/C=C(/C)CC[C@@H]2[C@@H](C=CC(=O)[C@@H](OC(C)=O)C=C1C)C2(C)C ZINC000017210580 204609823 /nfs/dbraw/zinc/60/98/23/204609823.db2.gz VRGIDOAPYHTMND-BCBAHICNSA-N 0 0 388.504 4.324 1 30 GIEFRN C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H](O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)[C@H]2COC(=O)N(C)C ZINC000027625424 204859712 /nfs/dbraw/zinc/85/97/12/204859712.db2.gz WCXAWPWQNUEICF-OVJKWSIHSA-N 0 0 393.568 4.392 1 30 GIEFRN CC/C=C1\C(=O)[C@]2(C(=O)c3ccccc3)C[C@H]3CC[C@@](CCC)(C2=O)[C@@]13OC ZINC000036381772 205015354 /nfs/dbraw/zinc/01/53/54/205015354.db2.gz VDSYKNKWFOBZEA-KHCHLNSKSA-N 0 0 380.484 4.329 1 30 GIEFRN CCCCCCCCCCOc1ccc(/C=C/C(=O)OC[C@H](O)CO)cc1 ZINC000043411895 205083417 /nfs/dbraw/zinc/08/34/17/205083417.db2.gz AUYJFLKMCNGWJD-IZLCOFNUSA-N 0 0 378.509 4.116 1 30 GIEFRN CCCSC1=C(/C=N/O)CCc2c1sc1nc3n(c(=O)c21)CCCCC3 ZINC000045256950 205094101 /nfs/dbraw/zinc/09/41/01/205094101.db2.gz HHXFYQMJWXVKCV-RGVLZGJSSA-N 0 0 389.546 4.445 1 30 GIEFRN Cc1ccc2nc(/N=C3\C(=O)N(CN(C)C)c4cccc(Cl)c43)sc2c1 ZINC000045351109 205095251 /nfs/dbraw/zinc/09/52/51/205095251.db2.gz VZVNHAZJVNJUJJ-XLNRJJMWSA-N 0 0 384.892 4.245 1 30 GIEFRN C=C(C)C(=O)Cc1cc2c(cn1)ncnc2Nc1cccc(Br)c1 ZINC000040846419 205072951 /nfs/dbraw/zinc/07/29/51/205072951.db2.gz AIGYSQMRSKIHTM-UHFFFAOYSA-N 0 0 383.249 4.219 1 30 GIEFRN C=C(Br)C(=O)Nc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1 ZINC000040849079 205073691 /nfs/dbraw/zinc/07/36/91/205073691.db2.gz XISRIURBJYISOB-LFYBBSHMSA-N 0 0 386.245 4.438 1 30 GIEFRN CCOC(=O)C1=C(c2cccc(F)c2)NC(C)=C(C(=O)SCC)[C@H]1CC ZINC000040892022 205074007 /nfs/dbraw/zinc/07/40/07/205074007.db2.gz BHJBDDXQVYTZAV-OAHLLOKOSA-N 0 0 377.481 4.283 1 30 GIEFRN CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1Nc1ccc(Br)cc1 ZINC000040916777 205075007 /nfs/dbraw/zinc/07/50/07/205075007.db2.gz YLDUQUOZOMZQEQ-IBGZPJMESA-N 0 0 398.256 4.215 1 30 GIEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C)C2)[C@H]1c1ccc(Cl)cc1Cl ZINC000040953898 205075068 /nfs/dbraw/zinc/07/50/68/205075068.db2.gz BWUBPISBTSAYRL-XYZCENFISA-N 0 0 380.271 4.380 1 30 GIEFRN CCn1ccc2cc(/C(=N/OC(C)=O)c3cc(OC)c(OC)c(OC)c3)ccc21 ZINC000040937546 205075966 /nfs/dbraw/zinc/07/59/66/205075966.db2.gz AFFITFSHWMQATP-LNVKXUELSA-N 0 0 396.443 4.003 1 30 GIEFRN Cc1nc(Nc2c(Cl)cc(C#N)c(Cl)c2Cl)c(=O)n([C@H](C)C2CC2)n1 ZINC000049035848 205124887 /nfs/dbraw/zinc/12/48/87/205124887.db2.gz YHYKEAJHBMENHP-SSDOTTSWSA-N 0 0 398.681 4.493 1 30 GIEFRN COc1ccc(CSc2nc(N)c(C#N)c(-c3ccsc3)c2C#N)cc1 ZINC000053276655 205134964 /nfs/dbraw/zinc/13/49/64/205134964.db2.gz JHEYJQVFIONCSY-UHFFFAOYSA-N 0 0 378.482 4.437 1 30 GIEFRN CCCCCCCCCN1CC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2C1 ZINC000049757416 205130582 /nfs/dbraw/zinc/13/05/82/205130582.db2.gz PWEUKJDPKCPDJU-FQEVSTJZSA-N 0 0 388.552 4.196 1 30 GIEFRN CC(=O)C1=CC[C@H](c2cccc(Cl)c2)N(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000072101980 205303207 /nfs/dbraw/zinc/30/32/07/205303207.db2.gz GRRQIMXIAJTYFN-HXUWFJFHSA-N 0 0 389.904 4.300 3 30 GIEFRN CC(C)(C)OC(=O)NC1CCN([C@@H](c2ccc(C#N)cc2)c2cccnc2)CC1 ZINC000072102289 205303660 /nfs/dbraw/zinc/30/36/60/205303660.db2.gz OJOGEPPGWATWDE-NRFANRHFSA-N 0 0 392.503 4.032 1 30 GIEFRN CN1CCc2c(c3cc(C(C)(C)C)ccc3n2Cc2ccc(C(=O)NO)cc2)C1 ZINC000084596158 205395497 /nfs/dbraw/zinc/39/54/97/205395497.db2.gz DUAKPHBKVJHHKA-UHFFFAOYSA-N 0 0 391.515 4.094 1 30 GIEFRN C=CC[C@@H]1C=C[C@@H](O/N=C/[C@@H](C)[C@@H](OCc2ccccc2)C(C)C)[C@@H](CO)O1 ZINC000169357004 205832122 /nfs/dbraw/zinc/83/21/22/205832122.db2.gz AJOILXIULYOGMB-ZUVYIEJDSA-N 0 0 387.520 4.127 1 30 GIEFRN CC(=O)O[C@@H]1C/C=C(/C)CC[C@@H]2[C@@H](C=CC(=O)[C@@H](OC(C)=O)C=C1C)C2(C)C ZINC000195489918 205918922 /nfs/dbraw/zinc/91/89/22/205918922.db2.gz VRGIDOAPYHTMND-KVCPTORLSA-N 0 0 388.504 4.324 1 30 GIEFRN C=CCc1c(C)nc(N2C(=O)CS[C@@H]2c2c(F)cccc2Cl)nc1C ZINC000040421536 206193844 /nfs/dbraw/zinc/19/38/44/206193844.db2.gz CQVMOHCSXRLXFE-QGZVFWFLSA-N 0 0 377.872 4.393 1 30 GIEFRN O=C1CCCC2=C1[C@H](c1cccc(F)c1)N=C(Nc1nc3ccccc3o1)N2 ZINC000066114511 222137047 /nfs/dbraw/zinc/13/70/47/222137047.db2.gz ORSZHPCKHKEJEW-IBGZPJMESA-N 0 0 376.391 4.086 1 30 GIEFRN COc1cccc(OC)c1Oc1cc(Nc2ccc(C#N)cc2)ncc1[N+](=O)[O-] ZINC000103256029 222493979 /nfs/dbraw/zinc/49/39/79/222493979.db2.gz WLUGOAWCGDYUCQ-UHFFFAOYSA-N 0 0 392.371 4.415 1 30 GIEFRN CCCCCCCCCCCCC(=O)C1(O)[C@H](OC(C)=O)C=C[C@H]1OC(C)=O ZINC000086002124 291135960 /nfs/dbraw/zinc/13/59/60/291135960.db2.gz PMRNSRSBCILCAS-NHCUHLMSSA-N 0 0 396.524 4.031 1 30 biogenic,in-vitro GIEFRN N#C[C@]12Cc3ccc4c(c3-c3cccc(c31)CCN2C(=O)c1ccccc1)OCO4 ZINC000001619792 203914389 /nfs/dbraw/zinc/91/43/89/203914389.db2.gz GDXKDUZGELXZPM-RUZDIDTESA-N 0 0 394.430 4.056 1 30 GIEFRN C=C1C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O ZINC000005167228 204116770 /nfs/dbraw/zinc/11/67/70/204116770.db2.gz UXRDAJMOOGEIAQ-CKOZHMEPSA-N 0 0 382.500 4.351 1 30 GIEFRN N#Cc1ccccc1NC1=C(Nc2ccccc2C#N)C(=O)c2ccccc2C1=O ZINC000043078317 205081980 /nfs/dbraw/zinc/08/19/80/205081980.db2.gz ALVUXZZKMZZWEI-UHFFFAOYSA-N 0 0 390.402 4.245 1 30 GIEFRN CCCCCCCCSCCCCCCCCC(=O)NC[C@H](O)CO ZINC000044117814 205085130 /nfs/dbraw/zinc/08/51/30/205085130.db2.gz DYHDOJMVRXYRGL-IBGZPJMESA-N 0 0 375.619 4.280 1 30 GIEFRN CC1(C)CC(=O)C2=C(C1)NC(c1cnccn1)=N[C@H]2c1ccc(F)cc1Cl ZINC000045374979 205095333 /nfs/dbraw/zinc/09/53/33/205095333.db2.gz IPVVJPVUCVWSKW-SFHVURJKSA-N 0 0 384.842 4.003 1 30 GIEFRN CC(C)(C(=O)Nc1ccc(Cl)cc1C#N)S(=O)(=O)c1ccc(Cl)cc1 ZINC000040845236 205072654 /nfs/dbraw/zinc/07/26/54/205072654.db2.gz AEQCRHHKHAEZJW-UHFFFAOYSA-N 0 0 397.283 4.056 1 30 GIEFRN CC[C@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccccc1Cl ZINC000040861079 205073969 /nfs/dbraw/zinc/07/39/69/205073969.db2.gz KLENPAVUVDYVHE-LJQANCHMSA-N 0 0 378.877 4.450 1 30 GIEFRN C[C@H]1CC[C@@H]2[C@@H]1C1=C(OC2(C)C)[C@H]2OC(C)(C)[C@@H]3CC[C@H](C)[C@H]3[C@@H]2C(=O)C1=O ZINC000040895056 205074364 /nfs/dbraw/zinc/07/43/64/205074364.db2.gz NGUCRZKNYHHQIH-RIKBRZPISA-N 0 0 386.532 4.319 1 30 GIEFRN S=C1N=NC(COc2ccc(Cl)cc2Cl)N1N=Cc1ccccc1 ZINC000049112923 205126521 /nfs/dbraw/zinc/12/65/21/205126521.db2.gz HRJCSHCAYGGSRC-DJKKODMXSA-N 0 0 379.272 4.335 1 30 GIEFRN Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc3c(c2)OCO3)cc1 ZINC000071316974 205281003 /nfs/dbraw/zinc/28/10/03/205281003.db2.gz DGGOIOKUZCDHLU-ZMOGYAJESA-N 0 0 399.406 4.108 1 30 GIEFRN O=C(C(=NNc1ccc([N+](=O)[O-])cc1)C(=O)C(F)(F)F)c1ccc(Cl)cc1 ZINC000071335073 205284135 /nfs/dbraw/zinc/28/41/35/205284135.db2.gz PSGKERPUNLRSLF-LPYMAVHISA-N 0 0 399.712 4.030 1 30 GIEFRN CO/N=C(/c1csc(-c2ccccc2)n1)c1cc(OC)c(OC)c(OC)c1 ZINC000072114892 205304738 /nfs/dbraw/zinc/30/47/38/205304738.db2.gz UFWGMAFLYBFNBY-RELWKKBWSA-N 0 0 384.457 4.235 1 30 GIEFRN N#Cc1cn(Cc2ccccc2)c2ncc(C(=O)N3CCc4ccccc43)cc12 ZINC000072323773 205325214 /nfs/dbraw/zinc/32/52/14/205325214.db2.gz UUAFOUSSDVVMHC-UHFFFAOYSA-N 0 0 378.435 4.159 2 30 GIEFRN Cc1cc([C@@H](O)c2ccccc2Br)nc(Nc2ccc(C#N)cc2)n1 ZINC000072112965 205305617 /nfs/dbraw/zinc/30/56/17/205305617.db2.gz FBCFFSPCJPVWBJ-SFHVURJKSA-N 0 0 395.260 4.245 1 30 GIEFRN CCCCCCCCC[S@@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O ZINC000095586922 205501944 /nfs/dbraw/zinc/50/19/44/205501944.db2.gz MNZOPXDGYDHISA-MHZLTWQESA-N 0 0 392.517 4.466 1 30 GIEFRN C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)/C(C)=C\C/C=C(/C)CC[C@@H]2OC(C)=O ZINC000040891984 206195153 /nfs/dbraw/zinc/19/51/53/206195153.db2.gz FYHZAJMWZNMCLN-UJLFTFMHSA-N 0 0 376.493 4.014 1 30 GIEFRN COc1cc2c(C#Cc3cccnc3)c(-c3ccsc3)oc(=O)c2cc1OC ZINC000061969012 206214629 /nfs/dbraw/zinc/21/46/29/206214629.db2.gz VTZXNKGTSVLQBZ-UHFFFAOYSA-N 0 0 389.432 4.334 3 30 GIEFRN OCCO[C@@H]1CCCc2oc(-c3ccccc3)c(C#CC3(O)CCCCC3)c21 ZINC000095567857 206218061 /nfs/dbraw/zinc/21/80/61/206218061.db2.gz XPSJUVCKAGHSCN-HXUWFJFHSA-N 0 0 380.484 4.380 3 30 GIEFRN CCCCCCCCCCCCCC[C@@H](O)[C@@]1(O)C(=O)C=C[C@H]1OC(C)=O ZINC000085584173 291136420 /nfs/dbraw/zinc/13/64/20/291136420.db2.gz YXLYXAOUYJPPAX-CEMLEFRQSA-N 0 0 382.541 4.240 1 30 biogenic,in-vitro GIEFRN CNC(=O)C#Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000169342721 203789805 /nfs/dbraw/zinc/78/98/05/203789805.db2.gz NGCJSNZVSCUXSP-UHFFFAOYSA-N 0 0 395.768 4.100 1 30 GIEFRN C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)cc2c1/C=C1\NC(=O)[C@H](C)NC1=O ZINC000028972538 203794444 /nfs/dbraw/zinc/79/44/44/203794444.db2.gz ZHKHUDVCZTVZPU-HYTQYMIGSA-N 0 0 391.515 4.116 1 30 GIEFRN S=C(NCCc1ccccc1)Nc1ccccc1I ZINC000003345009 204000301 /nfs/dbraw/zinc/00/03/01/204000301.db2.gz PBLZUPVTYLQDMQ-UHFFFAOYSA-N 0 0 382.270 4.232 1 30 GIEFRN N#Cc1ccc([C@H]2NN=C[C@]23C(=O)c2ccccc2O[C@@H]3c2ccccc2)cc1 ZINC000006004893 204161797 /nfs/dbraw/zinc/16/17/97/204161797.db2.gz FXGGGUCPVLDNJM-GMKZXUHWSA-N 0 0 379.419 4.191 1 30 GIEFRN O=C([C@@H]1O[C@H]1c1ccc(Br)cc1O)C12CC3CC(CC(C3)C1)C2 ZINC000005540338 204138765 /nfs/dbraw/zinc/13/87/65/204138765.db2.gz WVPPKANAXCRNKN-KFUVJPJDSA-N 0 0 377.278 4.380 1 30 GIEFRN N#C[C@]12Cc3cc4c(cc3-c3cccc(c31)CCN2C(=O)c1ccccc1)OCO4 ZINC000006514614 204181047 /nfs/dbraw/zinc/18/10/47/204181047.db2.gz NJPGNZVFRXCVMC-RUZDIDTESA-N 0 0 394.430 4.056 1 30 GIEFRN C[C@](O)(CSc1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000028017831 204866032 /nfs/dbraw/zinc/86/60/32/204866032.db2.gz IKQUPSYLAWMJEX-KRWDZBQOSA-N 0 0 380.391 4.059 1 30 GIEFRN O=[N+]([O-])c1ccc(N=NC(c2ccccc2)c2ccc(O)cc2)c([N+](=O)[O-])c1 ZINC000027522768 204856868 /nfs/dbraw/zinc/85/68/68/204856868.db2.gz WZJGXIMJBQYWBF-XUTLUUPISA-N 0 0 378.344 4.073 1 30 GIEFRN CCCCCCCCCCOc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1 ZINC000043365997 205084190 /nfs/dbraw/zinc/08/41/90/205084190.db2.gz TZKZNBNYWQMHFP-DLBZAZTESA-N 0 0 376.501 4.016 1 30 GIEFRN COc1ccc(/C(=N\OC(C)=O)c2ccc3ccccc3c2)c(OC)c1OC ZINC000045497238 205097617 /nfs/dbraw/zinc/09/76/17/205097617.db2.gz OVTUIWYTHMJBFG-ATJXCDBQSA-N 0 0 379.412 4.181 1 30 GIEFRN CCOC(=O)C1=C(c2ccc(C#N)cc2)NC(C)=C(C(=O)SCC)[C@H]1CC ZINC000040892026 205074601 /nfs/dbraw/zinc/07/46/01/205074601.db2.gz LOWSMZCLGKQQGM-MRXNPFEDSA-N 0 0 384.501 4.016 1 30 GIEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](C)C2)[C@H]1c1cc(Cl)ccc1Cl ZINC000040953912 205075262 /nfs/dbraw/zinc/07/52/62/205075262.db2.gz CTQSNPKKMKOJOO-XLFHBGCDSA-N 0 0 380.271 4.380 1 30 GIEFRN C=CC(=O)[C@H](C)c1cc2c(cn1)ncnc2Nc1cccc(Br)c1 ZINC000040951555 205075640 /nfs/dbraw/zinc/07/56/40/205075640.db2.gz NRTDESOZDQQZNE-LLVKDONJSA-N 0 0 383.249 4.390 1 30 GIEFRN CC(=O)Oc1c2c(c(OC(C)=O)c3ccccc31)[C@]1(C)C[C@@]2(C)[C@@]2(C)O[C@]21C ZINC000049034705 205124893 /nfs/dbraw/zinc/12/48/93/205124893.db2.gz NFQZOLBMOGKBKR-MESAYYPLSA-N 0 0 380.440 4.171 1 30 GIEFRN CC(C)O/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl ZINC000058523546 205177000 /nfs/dbraw/zinc/17/70/00/205177000.db2.gz ARQNIYXLRXGXKS-LSFURLLWSA-N 0 0 395.793 4.339 1 30 GIEFRN COCCN(/C(=N\O)c1cccnc1Oc1ccc2c(c1)CCCC2)C(C)C ZINC000072180113 205317144 /nfs/dbraw/zinc/31/71/44/205317144.db2.gz WVVPCAVTBGSRKX-FLFQWRMESA-N 0 0 383.492 4.245 1 30 GIEFRN O=C(C=C1NC[C@@H]2c3ccccc3CCN2C1=O)c1ccc(-c2ccccc2)cc1 ZINC000096934344 205578078 /nfs/dbraw/zinc/57/80/78/205578078.db2.gz GKAHPJAXCJQKNJ-HDMRQQGGSA-N 0 0 394.474 4.149 1 30 GIEFRN C=C1C(=O)O[C@H]2C[C@@H]1[C@H](OC(C)=O)C/C(C)=C\CC/C(C)=C\CC[C@@]2(C)O ZINC000064693653 206224432 /nfs/dbraw/zinc/22/44/32/206224432.db2.gz WMGWWFHPPNGBBT-RUPSRMLZSA-N 0 0 376.493 4.014 1 30 GIEFRN COc1ccc(-c2sc3ccc(N4CCOCC4)cc3c2C#CCCO)cc1 ZINC000061969040 206214525 /nfs/dbraw/zinc/21/45/25/206214525.db2.gz CVZIDNUEBTUKBW-UHFFFAOYSA-N 0 0 393.508 4.147 3 30 GIEFRN Cc1ccc(S(=O)(=O)N/N=C2/C[C@H](c3ccccc3)Oc3ccccc32)cc1 ZINC000036215634 221848874 /nfs/dbraw/zinc/84/88/74/221848874.db2.gz RVFWHCHTJGABLD-LAGVDGIJSA-N 0 0 392.480 4.201 3 30 GIEFRN Cc1ccc([C@@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CCC3)s1 ZINC000066128861 222138436 /nfs/dbraw/zinc/13/84/36/222138436.db2.gz BKVMKQXBPBCYOA-SFHVURJKSA-N 0 0 378.457 4.317 1 30 GIEFRN CCOC(=O)C(=NNc1ccc(OC)cc1)c1csc(Nc2ccccc2)n1 ZINC000008580301 528544132 /nfs/dbraw/zinc/54/41/32/528544132.db2.gz BOXGEERGDBWEHW-HKOYGPOVSA-N 0 0 396.472 4.275 1 30 GIEFRN C=CCNC(=O)[C@@H](CCCC)N(C(=O)c1cccnc1)[C@H](C)c1ccccc1 ZINC000028952894 203786549 /nfs/dbraw/zinc/78/65/49/203786549.db2.gz CDCNYUHLEORRSW-WIYYLYMNSA-N 0 0 379.504 4.146 1 30 GIEFRN CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2)C[C@H]1c1ccc(OC)c(OC)c1 ZINC000006206441 204171838 /nfs/dbraw/zinc/17/18/38/204171838.db2.gz KQHYUKDHQXMGCL-PGRDOPGGSA-N 0 0 380.440 4.023 1 30 GIEFRN COc1ccc(NC(=S)N/N=C(\C)c2ccc(Br)cc2)cc1 ZINC000007014244 204230021 /nfs/dbraw/zinc/23/00/21/204230021.db2.gz BQPCHQAPGCIGGI-YBFXNURJSA-N 0 0 378.295 4.168 1 30 GIEFRN CCCCCCCC1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1C ZINC000008860401 204290853 /nfs/dbraw/zinc/29/08/53/204290853.db2.gz KSIHLIOMJQARKR-FQEVSTJZSA-N 0 0 379.884 4.027 1 30 GIEFRN C[C@@](C#N)(COc1ccccc1Cl)NC(=O)c1ccc(C(F)(F)F)cc1 ZINC000029044726 204885625 /nfs/dbraw/zinc/88/56/25/204885625.db2.gz DNXAQCPSKHSXSP-QGZVFWFLSA-N 0 0 382.769 4.450 1 30 GIEFRN CN(C)c1ccc(/C=C/C(=O)c2ccc(I)s2)s1 ZINC000028826782 204882166 /nfs/dbraw/zinc/88/21/66/204882166.db2.gz FGLXWHXFKKXQEJ-HWKANZROSA-N 0 0 389.283 4.376 1 30 GIEFRN CON=C1c2ccccc2N=C1C1c2cccc(Br)c2N(C)C1=O ZINC000040567190 205067075 /nfs/dbraw/zinc/06/70/75/205067075.db2.gz GUQZPJFKBPZFKQ-RCCKNPSSSA-N 0 0 384.233 4.131 1 30 GIEFRN CCCCCCCCCCOc1ncnc2c1ncn2[C@H]1CC[C@H](CO)O1 ZINC000043365993 205083345 /nfs/dbraw/zinc/08/33/45/205083345.db2.gz TZKZNBNYWQMHFP-IAGOWNOFSA-N 0 0 376.501 4.016 1 30 GIEFRN CCCCCC/C=C1/C[C@](CO)(COC(=O)c2c(C)cc(C)cc2C)OC1=O ZINC000044418300 205085206 /nfs/dbraw/zinc/08/52/06/205085206.db2.gz HYKHXWSUSMDGMG-OHFTZBFCSA-N 0 0 388.504 4.343 1 30 GIEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C)C2)[C@H]1c1c(Cl)cccc1Cl ZINC000040953460 205075109 /nfs/dbraw/zinc/07/51/09/205075109.db2.gz QQQXAACGNHUCFY-NIVTXAMTSA-N 0 0 380.271 4.380 1 30 GIEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C)C2)[C@H]1c1cc(Cl)ccc1Cl ZINC000040953914 205075844 /nfs/dbraw/zinc/07/58/44/205075844.db2.gz CTQSNPKKMKOJOO-XYZCENFISA-N 0 0 380.271 4.380 1 30 GIEFRN CS/C(=N\C(=O)c1sccc1Cl)NC(=O)c1sccc1Cl ZINC000066066039 205239408 /nfs/dbraw/zinc/23/94/08/205239408.db2.gz XEDUZELJYUTCAI-UHFFFAOYSA-N 0 0 379.315 4.406 1 30 GIEFRN COc1ccccc1NC(=O)c1cnc2c(c1)c(C#N)cn2Cc1ccccc1 ZINC000072323782 205324510 /nfs/dbraw/zinc/32/45/10/205324510.db2.gz RKCYIOJMSFEFNC-UHFFFAOYSA-N 0 0 382.423 4.217 2 30 GIEFRN CC(=O)C1=CC[C@@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000072136469 205308609 /nfs/dbraw/zinc/30/86/09/205308609.db2.gz KWRNRPCEDMZLJF-FQEVSTJZSA-N 0 0 389.904 4.300 3 30 GIEFRN CC(=O)Nc1ccc2c(c1)[C@H](NC(=S)Nc1ccc(C#N)cc1)CC(C)(C)O2 ZINC000072174789 205317386 /nfs/dbraw/zinc/31/73/86/205317386.db2.gz GOJZVHOYXORJSX-GOSISDBHSA-N 0 0 394.500 4.105 1 30 GIEFRN CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)C(=O)/C4=N\O ZINC000084672172 205397764 /nfs/dbraw/zinc/39/77/64/205397764.db2.gz JHJXSBGWSFCJMH-NNZALRBHSA-N 0 0 375.509 4.362 1 30 GIEFRN CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4N(O)C(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000169370084 205831597 /nfs/dbraw/zinc/83/15/97/205831597.db2.gz HHROUKGGPXNOOL-YFPBTILISA-N 0 0 388.552 4.219 1 30 GIEFRN C=CCN(C)c1ccnc2sc3c(ncn(-c4ccc(Cl)cc4)c3=O)c21 ZINC000071294745 206208285 /nfs/dbraw/zinc/20/82/85/206208285.db2.gz KSSPGPSHQNCEJH-UHFFFAOYSA-N 0 0 382.876 4.271 1 30 GIEFRN COc1cc(C(=O)c2cc(C#Cc3ccsc3)sc2N)cc(OC)c1OC ZINC000071341821 206209312 /nfs/dbraw/zinc/20/93/12/206209312.db2.gz CIXMBWDTGTXSQR-UHFFFAOYSA-N 0 0 399.493 4.048 1 30 GIEFRN COc1cc(-c2cc(C)cc(C)c2)cc([C@H](C)C#Cc2c(C)nc(N)nc2N)c1 ZINC000045299600 206195429 /nfs/dbraw/zinc/19/54/29/206195429.db2.gz ATFDKOLABYIYCC-MRXNPFEDSA-N 0 0 386.499 4.397 1 30 GIEFRN O=C1CCC2=C1[C@H](c1ccccc1Cl)N=C(Nc1nc3ccccc3o1)N2 ZINC000064704917 222079017 /nfs/dbraw/zinc/07/90/17/222079017.db2.gz ZEIJHBIEYHZQLF-SFHVURJKSA-N 0 0 378.819 4.211 1 30 GIEFRN CC(C)=CC[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)C=C(c5ccccc5)O[C@]431)C2=O ZINC000073294676 222269796 /nfs/dbraw/zinc/26/97/96/222269796.db2.gz SYBRFNJWSYEIKU-JFNFQBNASA-N 0 0 390.479 4.415 1 30 GIEFRN CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N\OC[C@@H](O)COCc1ccco1 ZINC000007998394 204258089 /nfs/dbraw/zinc/25/80/89/204258089.db2.gz BGSGDWJKMVQQEV-QBRFEOMBSA-N 0 0 389.492 4.037 1 30 GIEFRN C/C(=N\NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000007039784 204231641 /nfs/dbraw/zinc/23/16/41/204231641.db2.gz MYDPILOKDHVUKV-VCHYOVAHSA-N 0 0 393.266 4.068 1 30 GIEFRN CC1=C2NC[C@H]3[C@H]4CC[C@H](C(=O)NC(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O ZINC000026396773 204843829 /nfs/dbraw/zinc/84/38/29/204843829.db2.gz WKVCWVDKNDNMPA-QOTKVPJXSA-N 0 0 386.580 4.206 1 30 GIEFRN N#Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2N2CCCCC2)o1 ZINC000029039435 204885890 /nfs/dbraw/zinc/88/58/90/204885890.db2.gz QSPUWGIYPBXIJO-UHFFFAOYSA-N 0 0 378.476 4.384 1 30 GIEFRN CCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@H]1c1cc(F)ccc1F ZINC000036473633 205017467 /nfs/dbraw/zinc/01/74/67/205017467.db2.gz MOWVJXAPNGTWHQ-KRWDZBQOSA-N 0 0 375.415 4.132 1 30 GIEFRN CCC/C(=C\c1ccc(OC)c(O)c1)C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000045349582 205096504 /nfs/dbraw/zinc/09/65/04/205096504.db2.gz GJKNPOUHEQCBTD-XNTDXEJSSA-N 0 0 386.444 4.493 1 30 GIEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C)C2)[C@@H]1c1cc(Cl)ccc1Cl ZINC000040953910 205075079 /nfs/dbraw/zinc/07/50/79/205075079.db2.gz CTQSNPKKMKOJOO-HUTHGQBESA-N 0 0 380.271 4.380 1 30 GIEFRN CC(=O)NC1=C(c2ccc(Oc3ccccc3)cc2)C(=O)c2ccccc2C1=O ZINC000040915072 205075239 /nfs/dbraw/zinc/07/52/39/205075239.db2.gz QRZUYJHSEZBBNG-UHFFFAOYSA-N 0 0 383.403 4.405 1 30 GIEFRN C=CC(=O)[C@@H](C)c1cc2c(cn1)ncnc2Nc1cccc(Br)c1 ZINC000040951553 205075854 /nfs/dbraw/zinc/07/58/54/205075854.db2.gz NRTDESOZDQQZNE-NSHDSACASA-N 0 0 383.249 4.390 1 30 GIEFRN CC(C)/N=C1\S/C(=C\c2ccc(CCCO)cc2)C(=O)N1c1ccccc1 ZINC000049125184 205127076 /nfs/dbraw/zinc/12/70/76/205127076.db2.gz VTYJNXDDZPUTGM-BLFRMDKKSA-N 0 0 380.513 4.497 1 30 GIEFRN CC(C)(C)O/N=C/c1cccc(NC(=O)NC(=O)c2c(F)cccc2F)c1 ZINC000058499081 205177125 /nfs/dbraw/zinc/17/71/25/205177125.db2.gz GMVLUFBJQVXNOJ-SSDVNMTOSA-N 0 0 375.375 4.076 1 30 GIEFRN CC(=O)Nc1ccc2c(c1)[C@H](NC(=S)Nc1cccc(C#N)c1)CC(C)(C)O2 ZINC000072175293 205317075 /nfs/dbraw/zinc/31/70/75/205317075.db2.gz IOJBNAGLOUCDFJ-GOSISDBHSA-N 0 0 394.500 4.105 1 30 GIEFRN C[C@]12CC[C@H]3[C@@H](CC(=O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)Cc1ccccn1 ZINC000084728527 205398641 /nfs/dbraw/zinc/39/86/41/205398641.db2.gz NGANUCHDMKNLGE-YNAYMFOQSA-N 0 0 393.527 4.066 1 30 GIEFRN CCOC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3ccc(SC)cc3)c2C)C1=O ZINC000095586139 205501699 /nfs/dbraw/zinc/50/16/99/205501699.db2.gz NBPUZOGYXACLDA-XDHOZWIPSA-N 0 0 396.512 4.166 1 30 GIEFRN CC(=O)OC/C=C1/CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C ZINC000136771320 205694317 /nfs/dbraw/zinc/69/43/17/205694317.db2.gz NLUGGDMYWGAERB-DUVBYBBZSA-N 0 0 386.532 4.225 1 30 GIEFRN CCOC(=O)N1CCN(C#CCN2c3ccccc3Sc3ccccc32)CC1 ZINC000040892457 206194929 /nfs/dbraw/zinc/19/49/29/206194929.db2.gz KNXLDGNYVHMQKP-UHFFFAOYSA-N 0 0 393.512 4.024 1 30 GIEFRN O=[N+]([O-])c1ccc(NN=C2C(c3ccc(Cl)cc3)=NN=C2C(F)(F)F)cc1 ZINC000071333411 222181941 /nfs/dbraw/zinc/18/19/41/222181941.db2.gz RULOOPNDLWVPLK-UCQKPKSFSA-N 0 0 395.728 4.437 1 30 GIEFRN COc1ccc(-c2nn(-c3ccccc3)cc2C=NNc2ccccn2)cc1OC ZINC000005694461 523242723 /nfs/dbraw/zinc/24/27/23/523242723.db2.gz GTMGOATVZUJYOY-MFKUBSTISA-N 0 0 399.454 4.398 3 30 GIEFRN CC(C)=C1C(=O)C[C@@H](C)[C@]2(O)[C@H]3C=C(C)C(=O)[C@@H]3CC(Oc3ccccc3)=C[C@@H]12 ZINC000069482510 291135929 /nfs/dbraw/zinc/13/59/29/291135929.db2.gz OXZPRGOGHWIUHS-YZSDQEEOSA-N 0 0 392.495 4.407 1 30 biogenic,in-vitro GIEFRN CCCCCCCCCCCCCC[C@@H](O)[C@@]1(O)C(=O)C=C[C@@H]1OC(C)=O ZINC000095909277 291136442 /nfs/dbraw/zinc/13/64/42/291136442.db2.gz YXLYXAOUYJPPAX-BAGYTPMASA-N 0 0 382.541 4.240 1 30 biogenic,in-vitro GIEFRN Brc1ccc(NCc2ccc3cc2OCC#C/C=C\C#CCO3)cc1 ZINC000028901238 203787045 /nfs/dbraw/zinc/78/70/45/203787045.db2.gz APENECNMEPGVAN-UPHRSURJSA-N 0 0 394.268 4.395 1 30 GIEFRN C=C1C(=O)O[C@@H]2C[C@@H]1[C@@H](OC(C)=O)C/C(C)=C\CC/C(C)=C\CC[C@@]2(C)O ZINC000169301634 203788768 /nfs/dbraw/zinc/78/87/68/203788768.db2.gz WMGWWFHPPNGBBT-YAICRCHJSA-N 0 0 376.493 4.014 1 30 GIEFRN COc1cc(Nc2nc(SCC#N)nc3ccccc32)cc(OC)c1OC ZINC000002948876 203976472 /nfs/dbraw/zinc/97/64/72/203976472.db2.gz BVORSZLOYXWNMU-UHFFFAOYSA-N 0 0 382.445 4.015 3 30 GIEFRN O=C([C@H]1O[C@@H]1c1ccc(Br)cc1O)C12CC3CC(CC(C3)C1)C2 ZINC000005540340 204138504 /nfs/dbraw/zinc/13/85/04/204138504.db2.gz WVPPKANAXCRNKN-ZUHLJZGYSA-N 0 0 377.278 4.380 1 30 GIEFRN CCCCCCCCN1[C@@H](CC(=O)OCC)c2cc(F)ccc2S1(=O)=O ZINC000038143029 205036221 /nfs/dbraw/zinc/03/62/21/205036221.db2.gz MEYGMGXRZHESBX-KRWDZBQOSA-N 0 0 385.501 4.185 3 30 GIEFRN CCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc3c(c2)OCO3)N1 ZINC000044093816 205085396 /nfs/dbraw/zinc/08/53/96/205085396.db2.gz UHDDCKCIBPBXNC-LAUBAEHRSA-N 0 0 392.565 4.376 1 30 GIEFRN CC[C@@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(Cl)cc1 ZINC000040867036 205073770 /nfs/dbraw/zinc/07/37/70/205073770.db2.gz DXZLNAYCGLSUNW-IBGZPJMESA-N 0 0 378.877 4.450 1 30 GIEFRN Cc1nc(Nc2c(Cl)cc(C#N)c(Cl)c2Cl)c(=O)n([C@@H](C)C2CC2)n1 ZINC000049035846 205125785 /nfs/dbraw/zinc/12/57/85/205125785.db2.gz YHYKEAJHBMENHP-ZETCQYMHSA-N 0 0 398.681 4.493 1 30 GIEFRN CC(C)(C)O/N=C/c1ccccc1NC(=O)NC(=O)c1c(F)cccc1F ZINC000058502219 205176170 /nfs/dbraw/zinc/17/61/70/205176170.db2.gz GEQHWKMABUCKSC-SSDVNMTOSA-N 0 0 375.375 4.076 1 30 GIEFRN CCNC(=N[S@](=O)c1sc2ccc(Cl)cc2c1C)N1C[C@H](CC)C=N1 ZINC000072122873 205306021 /nfs/dbraw/zinc/30/60/21/205306021.db2.gz CNUPCQMDXYIUDQ-YDBLSZJJSA-N 0 0 396.969 4.179 1 30 GIEFRN CCOC(=O)c1c(C)nc(OCC)c(C#N)c1-c1ccc(Br)cc1 ZINC000082157594 205388802 /nfs/dbraw/zinc/38/88/02/205388802.db2.gz ZKDBHJQRLCSUJT-UHFFFAOYSA-N 0 0 389.249 4.267 1 30 GIEFRN N#Cc1ccc(-n2c3ccccc3n(Cc3ccccn3)c2=O)cc1C(F)(F)F ZINC000084617038 205396122 /nfs/dbraw/zinc/39/61/22/205396122.db2.gz QOVBXGSIXUNAKM-UHFFFAOYSA-N 0 0 394.356 4.126 1 30 GIEFRN CO[C@@]12C=C(Br)C(=O)C[C@@H]1/C(=C(/OC(C)=O)c1ccccc1)CC2 ZINC000084689633 205398835 /nfs/dbraw/zinc/39/88/35/205398835.db2.gz SELRONQQLKVVHB-JVXIPJBUSA-N 0 0 391.261 4.008 1 30 GIEFRN C[C@@H](Nc1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc21)C1CC1 ZINC000095602218 205503007 /nfs/dbraw/zinc/50/30/07/205503007.db2.gz XKVQYUQVSWFLSA-CQSZACIVSA-N 0 0 391.496 4.387 1 30 GIEFRN O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2nc3ccc(Cl)cc3s2)cc1 ZINC000103201212 205643922 /nfs/dbraw/zinc/64/39/22/205643922.db2.gz SRBVUBJKMISCMD-CAOOACKPSA-N 0 0 391.865 4.178 1 30 GIEFRN C=CCc1cc(OC)c(O[C@@H](C)C(=O)c2ccc(OC)c(OC)c2)c(OC)c1 ZINC000040874237 206195685 /nfs/dbraw/zinc/19/56/85/206195685.db2.gz LERPDWSXPKAVPB-AWEZNQCLSA-N 0 0 386.444 4.100 1 30 GIEFRN COc1cc(OC)cc(-c2cc(=O)c3cc(C#Cc4cccc(N)c4)ccc3o2)c1 ZINC000061948140 206214747 /nfs/dbraw/zinc/21/47/47/206214747.db2.gz DPTOJRNQHLDGHT-UHFFFAOYSA-N 0 0 397.430 4.459 3 30 GIEFRN COc1cc(C=C2SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(Cl)c1 ZINC000066156884 222138598 /nfs/dbraw/zinc/13/85/98/222138598.db2.gz FRIFUPRPQZWQRD-APSNUPSMSA-N 0 0 386.816 4.336 1 30 GIEFRN COc1ccc(CCC(=O)N2CCCS/C2=N\c2ccc(C(C)=O)cc2)cc1 ZINC000101711083 523917113 /nfs/dbraw/zinc/91/71/13/523917113.db2.gz IIQOSWIULIMIIJ-FCQUAONHSA-N 0 0 396.512 4.484 1 30 GIEFRN C=C1[C@H](O)CC[C@H]2[C@@]1(C)C[C@@H](OC(C)=O)[C@@H](C)[C@]2(C)CC/C(C)=C/C(=O)OC ZINC000095911946 291135042 /nfs/dbraw/zinc/13/50/42/291135042.db2.gz MNVUZMNFPKHROO-WPXXNVKASA-N 0 0 392.536 4.197 1 30 biogenic,in-vitro GIEFRN CCOc1ccc(Nc2nc(C#C[C@](C)(O)CC)nc3c2ncn3C(C)C)cc1 ZINC000013806718 203774924 /nfs/dbraw/zinc/77/49/24/203774924.db2.gz FVOYXCNJIASCPE-JOCHJYFZSA-N 0 0 393.491 4.062 1 30 GIEFRN C/C(=N\O)c1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1 ZINC000004733854 204070646 /nfs/dbraw/zinc/07/06/46/204070646.db2.gz CRTJKGVYNGBLGV-MFKUBSTISA-N 0 0 389.455 4.073 1 30 GIEFRN CO/N=C(/C(=O)OC)c1ccccc1/C=C/C#Cc1ccccc1C(F)(F)F ZINC000027635783 204859579 /nfs/dbraw/zinc/85/95/79/204859579.db2.gz IQMSWICFOZSNCN-AVCICLPWSA-N 0 0 387.357 4.294 1 30 GIEFRN CCCCCCCCSCCCCCCCCC(=O)NC[C@@H](O)CO ZINC000044117817 205085063 /nfs/dbraw/zinc/08/50/63/205085063.db2.gz DYHDOJMVRXYRGL-LJQANCHMSA-N 0 0 375.619 4.280 1 30 GIEFRN C[C@H](C#N)Cc1ccc(-c2cnc(N)c3cc(-c4ccnc(N)n4)ccc23)cc1 ZINC000045189338 205092892 /nfs/dbraw/zinc/09/28/92/205092892.db2.gz OGPLDBLMSHXXAO-AWEZNQCLSA-N 0 0 380.455 4.225 1 30 GIEFRN CC[C@@H]1N=C(c2cc(C#N)ccn2)NC1(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000040949871 205075895 /nfs/dbraw/zinc/07/58/95/205075895.db2.gz OEMCDHMYVREMSY-NRFANRHFSA-N 0 0 388.421 4.304 1 30 GIEFRN N#Cc1ccc(Nc2nccc(/C(=N\O)c3ccc(Br)cc3)n2)cc1 ZINC000049073061 205125241 /nfs/dbraw/zinc/12/52/41/205125241.db2.gz GCDLDUXDSLUYPV-ULJHMMPZSA-N 0 0 394.232 4.081 1 30 GIEFRN COc1ccc(OC)c2c1C(=O)C=C([C@@H](CC=C(C)C)OC(=O)C=C(C)C)C2=O ZINC000066252301 205241029 /nfs/dbraw/zinc/24/10/29/205241029.db2.gz AKSOTMUOVHSZEO-QGZVFWFLSA-N 0 0 398.455 4.244 1 30 GIEFRN CCOC(=O)C(C)(C)Oc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000071331165 205282235 /nfs/dbraw/zinc/28/22/35/205282235.db2.gz VUTLRNRUJBCLTP-VGOFMYFVSA-N 0 0 383.400 4.211 1 30 GIEFRN Cc1cnc(Nc2ccc(C#N)cc2)nc1[C@H](O)c1ccccc1Br ZINC000072114473 205305446 /nfs/dbraw/zinc/30/54/46/205305446.db2.gz VAZWEQGUDFNXPD-GOSISDBHSA-N 0 0 395.260 4.245 1 30 GIEFRN COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]1CC[C@@]13C/C(=N/O)[C@@](OC(C)=O)(C1)CC[C@@H]32 ZINC000084460122 205394509 /nfs/dbraw/zinc/39/45/09/205394509.db2.gz VWFKUHYAMBBNFI-BYFJIXHHSA-N 0 0 391.508 4.088 1 30 GIEFRN CO/N=C(/c1nccn1C)c1ccccc1/C=N/O[C@@H](C)c1ccc(C)cc1 ZINC000103197834 205642514 /nfs/dbraw/zinc/64/25/14/205642514.db2.gz MXONLJIZBLHSAL-GFLSDZFISA-N 0 0 376.460 4.239 1 30 GIEFRN CCCCCCCCCCCC(NCCCOC(C)C)=C1C(=O)CNC1=O ZINC000169309165 205826469 /nfs/dbraw/zinc/82/64/69/205826469.db2.gz GFATXTVWSQZNBV-VZCXRCSSSA-N 0 0 380.573 4.265 1 30 GIEFRN C#CCn1c(-c2cccc(F)c2)nc2c1nc(C#CCCCCCC)nc2N ZINC000169352931 205830338 /nfs/dbraw/zinc/83/03/38/205830338.db2.gz DOMIRPZBPSNMDU-UHFFFAOYSA-N 0 0 375.451 4.170 1 30 GIEFRN C#Cc1ccc(NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccc(C(C)(C)C)cc2)cc1 ZINC000061927095 206214510 /nfs/dbraw/zinc/21/45/10/206214510.db2.gz VMCLPKKHTCSXDG-RUZDIDTESA-N 0 0 388.511 4.138 3 30 GIEFRN COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@]4(OC(C)=O)C[C@]3(C/C4=N\O)CC[C@H]12 ZINC000036387875 221857348 /nfs/dbraw/zinc/85/73/48/221857348.db2.gz VWFKUHYAMBBNFI-FMHVIJBGSA-N 0 0 391.508 4.088 1 30 GIEFRN N#Cc1cc(NC(=O)Cn2c3ccccc3nc2-c2ccccn2)ccc1Cl ZINC000073295705 222269672 /nfs/dbraw/zinc/26/96/72/222269672.db2.gz PIJPJXHUGRJBJP-UHFFFAOYSA-N 0 0 387.830 4.262 1 30 GIEFRN COC1C(=O)C2=C(C(=O)C1=C(C)C)[C@H](OC(C)=O)C=C1C(C)(C)CCC[C@@]12C ZINC000003633423 560189075 /nfs/dbraw/zinc/18/90/75/560189075.db2.gz KRHKKRFFQDNBIN-FATZIPQQSA-N 0 0 386.488 4.079 1 30 in-vitro GIEFRN C[C@@H]1CC=C(c2cc(C3CC[NH2+]CC3)ccc2NC(=O)c2ncc(C#N)[n-]2)CC1 ZINC000029046732 581094946 /nfs/dbraw/zinc/09/49/46/581094946.db2.gz NRRNXHWXRHOSFE-OAHLLOKOSA-N 0 0 389.503 4.204 1 30 GIEFRN C[C@H](C=O)CC[C@H]([NH3+])CC[C@H](CCCC/C=C/C(=O)[O-])Cc1ccc(O)cc1 ZINC000085510452 291138620 /nfs/dbraw/zinc/13/86/20/291138620.db2.gz YCPINLMROONOTL-WFVRYNGTSA-N 0 0 389.536 4.475 1 30 biogenic,in-vitro GIEFRN C=CCSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(Cl)cc2s1 ZINC000103195219 206228783 /nfs/dbraw/zinc/22/87/83/206228783.db2.gz ONKOIPMBWOELBT-UHFFFAOYSA-N 0 0 388.852 4.279 1 30 GIEFRN CC[C@](C)(O)C#Cc1nc2c(ncn2C(C)C)c(Nc2cccc(Cl)c2)n1 ZINC000000588026 206247633 /nfs/dbraw/zinc/24/76/33/206247633.db2.gz PTXLIQGTDWMAAF-FQEVSTJZSA-N 0 0 383.883 4.317 1 30 GIEFRN O=C1Nc2c(ncn2Cc2ccccc2)[C@H](C#CC2CC2)N1Cc1ccccc1 ZINC000027650904 206253711 /nfs/dbraw/zinc/25/37/11/206253711.db2.gz RPHUYLUIWJLRIP-NRFANRHFSA-N 0 0 382.467 4.434 1 30 GIEFRN N#CC1(C#N)[C@@H](c2ccccc2)C=C[C@@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N ZINC000001652585 206387948 /nfs/dbraw/zinc/38/79/48/206387948.db2.gz YXRGKTJRPQYRIH-UXHICEINSA-N 0 0 379.379 4.099 1 30 GIEFRN CCC(C)(C)N=C(NC#N)Nc1ccc(I)c(N=[N+]=[N-])c1 ZINC000013777075 206998855 /nfs/dbraw/zinc/99/88/55/206998855.db2.gz YBNICIGGFUYGDZ-UHFFFAOYSA-N 0 0 397.224 4.260 1 30 GIEFRN CCCCCCCCc1ccc(CC[C@@]([NH3+])(CO)CCC[P@@](=O)([O-])O)cc1 ZINC000014163164 207011688 /nfs/dbraw/zinc/01/16/88/207011688.db2.gz PQADYNLAFBSVRI-OAQYLSRUSA-N 0 0 399.512 4.170 1 30 GIEFRN CC(=O)S[C@H]1CC(=O)C=C2CC[C@@H]3[C@H](CC[C@]4(C)OC(=O)CC[C@@H]34)[C@]21C ZINC000017147106 207085848 /nfs/dbraw/zinc/08/58/48/207085848.db2.gz LKDYVUDIVKQQJE-ZKHIMWLXSA-N 0 0 376.518 4.072 1 30 GIEFRN CC1=C2NC[C@@H]3[C@@H]4CC[C@H](C(=O)NC(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O ZINC000026396762 207313572 /nfs/dbraw/zinc/31/35/72/207313572.db2.gz WKVCWVDKNDNMPA-DIIADVKPSA-N 0 0 386.580 4.206 1 30 GIEFRN CCCCNC(=O)Oc1ccc2c(c3c(n2C)/C(=N\C)CC3)c1Br ZINC000027716083 207329823 /nfs/dbraw/zinc/32/98/23/207329823.db2.gz YAGWRKXZJCAONM-NDENLUEZSA-N 0 0 392.297 4.194 1 30 GIEFRN COc1cc(OC)c(C2CC[NH+](C)CC2)c([O-])c1C(=O)/C=C/c1ccccc1C ZINC000028871180 207348981 /nfs/dbraw/zinc/34/89/81/207348981.db2.gz WJNVTCDOZFGINI-MDZDMXLPSA-N 0 0 395.499 4.423 1 30 GIEFRN N#CCSc1nc2sc3c(c2c(=O)n1-c1ccc(F)cc1)CCCCC3 ZINC000028949170 207352119 /nfs/dbraw/zinc/35/21/19/207352119.db2.gz FOVWZMHOHYTKQU-UHFFFAOYSA-N 0 0 385.489 4.471 1 30 GIEFRN C[C@](C#N)(COc1ccccc1Cl)NC(=O)c1ccc(C(F)(F)F)cc1 ZINC000029044729 207353989 /nfs/dbraw/zinc/35/39/89/207353989.db2.gz DNXAQCPSKHSXSP-KRWDZBQOSA-N 0 0 382.769 4.450 1 30 GIEFRN CCn1c2cc(OC)ccc2c(C#N)c1-c1ccc(NS(=O)(=O)C(C)C)cc1 ZINC000035951072 207504003 /nfs/dbraw/zinc/50/40/03/207504003.db2.gz ODOHTPMTPOTYBM-UHFFFAOYSA-N 0 0 397.500 4.359 1 30 GIEFRN COc1ccccc1-n1cc(-c2ccccn2)cc(-c2ccccc2C#N)c1=O ZINC000038465067 207558628 /nfs/dbraw/zinc/55/86/28/207558628.db2.gz PXKNDCRXLYKBJZ-UHFFFAOYSA-N 0 0 379.419 4.447 1 30 GIEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](C)C2)[C@@H]1c1cccc(Cl)c1Cl ZINC000040954822 207616831 /nfs/dbraw/zinc/61/68/31/207616831.db2.gz MBWSTJUPKUREOQ-JDNHERCYSA-N 0 0 380.271 4.380 1 30 GIEFRN O=C(/C=C/c1cccc(-c2nc3ccccc3n2CCc2ccccc2)c1)NO ZINC000049089027 207707293 /nfs/dbraw/zinc/70/72/93/207707293.db2.gz OMOXBIORXCIFMM-BUHFOSPRSA-N 0 0 383.451 4.465 1 30 GIEFRN C[C@@H]1CC[C@H](C)N1/C(=N\O)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1 ZINC000072185505 207989224 /nfs/dbraw/zinc/98/92/24/207989224.db2.gz JATKCEUJYRAYHD-QYSOOLBMSA-N 0 0 383.345 4.439 1 30 GIEFRN COc1ccc2c(c1)C=C(C(=O)/C=C/C1=Cc3cccc(OC)c3OC1)CO2 ZINC000096907871 208326613 /nfs/dbraw/zinc/32/66/13/208326613.db2.gz FCXYPXAKZOFRJZ-SOFGYWHQSA-N 0 0 376.408 4.081 1 30 GIEFRN COc1ccc(/C=C2/C(=O)/C(=C/c3ccc(OC)cc3)[C@@H]3CC[C@H]2N3C)cc1 ZINC000040900185 208373809 /nfs/dbraw/zinc/37/38/09/208373809.db2.gz OZAOMVHKXMOQGV-CVCYWGCFSA-N 0 0 375.468 4.216 1 30 GIEFRN CNC(=O)[C@H](OC)c1ccccc1CO/N=C(\C)c1ccc(Cl)cc1Cl ZINC000103192895 208418074 /nfs/dbraw/zinc/41/80/74/208418074.db2.gz PRAAQCXARDMQPA-BYWZACNXSA-N 0 0 395.286 4.368 1 30 GIEFRN C=C([C@H]1[C@H]2CC(=O)O[C@H]2O[C@@H]1OC(C)=O)[C@H]1CC[C@@H]2[C@]1(C)CCCC2(C)C ZINC000040408343 209094163 /nfs/dbraw/zinc/09/41/63/209094163.db2.gz RNRGYNNIISFTDF-IFEZDQECSA-N 0 0 376.493 4.210 1 30 GIEFRN C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5oc(C(=O)OC)cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000040492107 209093530 /nfs/dbraw/zinc/09/35/30/209093530.db2.gz QIBVNQVSBBLQKG-DUCMUEAWSA-N 0 0 396.527 4.388 1 30 GIEFRN N#Cc1cn(Cc2ccccc2)c2ncc(C(=O)NCCc3ccc(F)cc3)cc12 ZINC000072323823 222225895 /nfs/dbraw/zinc/22/58/95/222225895.db2.gz RJUYOBJNNSFPIL-UHFFFAOYSA-N 0 0 398.441 4.068 2 30 GIEFRN N#Cc1cn(Cc2ccccc2)c2ncc(C(=O)N3CCc4ccccc4C3)cc12 ZINC000072322785 222226680 /nfs/dbraw/zinc/22/66/80/222226680.db2.gz QPHKIUIQQVPTJA-UHFFFAOYSA-N 0 0 392.462 4.155 2 30 GIEFRN COC(=O)c1c(C)nc(C)c2c1C(=O)C=C(Sc1ccc(C)c(C)c1)C2=O ZINC000095605268 222359584 /nfs/dbraw/zinc/35/95/84/222359584.db2.gz JELWGCFKHQFUBQ-UHFFFAOYSA-N 0 0 381.453 4.157 1 30 GIEFRN C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1cc(OC)cc(OC)c1)c1ccc(=O)[nH]c1C2 ZINC000045385532 581091873 /nfs/dbraw/zinc/09/18/73/581091873.db2.gz LONUDFBKFFIIBJ-GACPZTKFSA-N 0 0 390.483 4.175 1 30 GIEFRN N#Cc1ccc(N2N=C(c3ccc4[nH]c(=O)oc4c3)C[C@@H]2c2ccc(F)cc2)cc1 ZINC000058568873 581098526 /nfs/dbraw/zinc/09/85/26/581098526.db2.gz FXUCYRRIEXLTRF-OAQYLSRUSA-N 0 0 398.397 4.488 1 30 GIEFRN C=C(C)CNc1ncnc2sc3c(ncn(-c4cccc(Cl)c4)c3=O)c21 ZINC000071294697 209111519 /nfs/dbraw/zinc/11/15/19/209111519.db2.gz VUZLYBRTAQEVIR-UHFFFAOYSA-N 0 0 383.864 4.032 1 30 GIEFRN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(COc2cccc(C(C)=O)c2)on1 ZINC000011713028 206245045 /nfs/dbraw/zinc/24/50/45/206245045.db2.gz NXIWSOBDBYMEFT-CRAIPNDOSA-N 0 0 380.444 4.192 3 30 GIEFRN C=CCNC(=O)C1(N(C(=O)c2cccnc2)[C@@H](C)c2ccccc2)CCCCC1 ZINC000028953303 206255450 /nfs/dbraw/zinc/25/54/50/206255450.db2.gz XLABTKRRFXJPNS-IBGZPJMESA-N 0 0 391.515 4.290 1 30 GIEFRN C=CCNC(=O)C1(N(C(=O)c2cccnc2)[C@H](C)c2ccccc2)CCCCC1 ZINC000028953301 206255458 /nfs/dbraw/zinc/25/54/58/206255458.db2.gz XLABTKRRFXJPNS-LJQANCHMSA-N 0 0 391.515 4.290 1 30 GIEFRN Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(-c3cnn(C)c3)c2)n1 ZINC000029125534 206255854 /nfs/dbraw/zinc/25/58/54/206255854.db2.gz QYUSFCARADWBKN-UHFFFAOYSA-N 0 0 380.373 4.462 1 30 GIEFRN C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5nc6nccn6cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000027204754 206253319 /nfs/dbraw/zinc/25/33/19/206253319.db2.gz FNCHMGDHRYLUEU-YVRDLUAPSA-N 0 0 389.543 4.051 1 30 GIEFRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5nc6nccn6cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000027204748 206253424 /nfs/dbraw/zinc/25/34/24/206253424.db2.gz FNCHMGDHRYLUEU-SXIJULDISA-N 0 0 389.543 4.051 1 30 GIEFRN CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Oc1ccc(C#N)cc1 ZINC000001859652 206393748 /nfs/dbraw/zinc/39/37/48/206393748.db2.gz IOFRWSKLODSMPB-UHFFFAOYSA-N 0 0 387.317 4.489 1 30 GIEFRN CCCCCCCC1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1C ZINC000008860402 206766910 /nfs/dbraw/zinc/76/69/10/206766910.db2.gz KSIHLIOMJQARKR-HXUWFJFHSA-N 0 0 379.884 4.027 1 30 GIEFRN CC(=O)Oc1c(C=NNC(=N)c2ccncc2)cc(C(C)(C)C)cc1C(C)(C)C ZINC000028569928 207345217 /nfs/dbraw/zinc/34/52/17/207345217.db2.gz OLHWWDGXSIFXGZ-VULFUBBASA-N 0 0 394.519 4.341 1 30 GIEFRN O=C1N/C(=N/c2nsc3ccccc32)S/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000029060048 207355144 /nfs/dbraw/zinc/35/51/44/207355144.db2.gz JWLRMBKRMUREIB-ZROIWOOFSA-N 0 0 382.426 4.096 1 30 GIEFRN N#Cc1ccc(-c2ccc(OC[C@H](c3ccc(F)cc3)N(O)C=O)cc2)cc1 ZINC000029333725 207359834 /nfs/dbraw/zinc/35/98/34/207359834.db2.gz BXGFONUNBZSLOU-JOCHJYFZSA-N 0 0 376.387 4.332 1 30 GIEFRN C/C(=N\OC(C)C)c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1 ZINC000058520393 207780073 /nfs/dbraw/zinc/78/00/73/207780073.db2.gz GGNYHAMVCYUACV-WYMPLXKRSA-N 0 0 375.375 4.076 1 30 GIEFRN CCCOC(=O)c1ccc(-c2ccc([C@H]3COC4(C=CC(=O)C=C4)O3)cc2)cc1 ZINC000096916704 208327983 /nfs/dbraw/zinc/32/79/83/208327983.db2.gz WCICTADPMZCRJA-JOCHJYFZSA-N 0 0 390.435 4.400 1 30 GIEFRN Cc1cccc(N(C)C[C@@H]2CCC/C(=C\c3ccc(S(C)(=O)=O)cc3)C2=O)c1 ZINC000098084187 208368113 /nfs/dbraw/zinc/36/81/13/208368113.db2.gz XUSNNPRYIULRKR-ZAQQZEBGSA-N 0 0 397.540 4.288 1 30 GIEFRN N#Cc1cc2cnc(Nc3cccc4cccnc43)nc2n(C2CCCC2)c1=O ZINC000103269253 208423216 /nfs/dbraw/zinc/42/32/16/208423216.db2.gz AXOSNHFEMCSFJW-UHFFFAOYSA-N 0 0 382.427 4.070 1 30 GIEFRN COc1ccc(C(=O)/C=C/c2c(C(F)(F)F)nc3ccccn32)cc1OC ZINC000169323255 208731433 /nfs/dbraw/zinc/73/14/33/208731433.db2.gz ZSKDPZULCCQUAO-BQYQJAHWSA-N 0 0 376.334 4.266 1 30 GIEFRN CC1=CC(=O)[C@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 ZINC000005427039 574412525 /nfs/dbraw/zinc/41/25/25/574412525.db2.gz HIQLOIOGTRDMIW-OITMPTDNSA-N 0 0 396.483 4.120 1 30 endogenous,in-man GIEFRN C#Cc1ccc(NC(=O)[C@]2(C)CCN2C(=O)C2(c3ccccc3)CCCC2)cc1 ZINC000061907087 209121342 /nfs/dbraw/zinc/12/13/42/209121342.db2.gz NQAUPNRYOABXLW-DEOSSOPVSA-N 0 0 386.495 4.109 3 30 GIEFRN Cc1ccc(O[C@H]2[C@@H](/C=C/C#Cc3ccc(C(C)(C)C)cc3)OC[C@@H]2O)cc1 ZINC000007992598 206244002 /nfs/dbraw/zinc/24/40/02/206244002.db2.gz KGRHYZRZPIYURN-UFAHSUJNSA-N 0 0 376.496 4.408 1 30 GIEFRN C=CCNC(=O)[C@](C)(C(C)C)N(C(=O)c1cccnc1)[C@H](C)c1ccccc1 ZINC000028953348 206255643 /nfs/dbraw/zinc/25/56/43/206255643.db2.gz MFLDCXKKCZRFBU-JPYJTQIMSA-N 0 0 379.504 4.002 1 30 GIEFRN C#CC(=O)N(c1ccccc1F)[C@@H](C(=O)NC1CCCCC1)c1ccccc1F ZINC000001376672 206248946 /nfs/dbraw/zinc/24/89/46/206248946.db2.gz ASTDFTSAWXOCIM-JOCHJYFZSA-N 0 0 396.437 4.121 1 30 GIEFRN C=CCc1c(OC(C)=O)c2cccnc2n(-c2cccc(C(F)(F)F)c2)c1=O ZINC000026253524 206252896 /nfs/dbraw/zinc/25/28/96/206252896.db2.gz XUVPEYTUXGLDDW-UHFFFAOYSA-N 0 0 388.345 4.058 1 30 GIEFRN C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5nc6nccn6cc5C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000027204763 206253796 /nfs/dbraw/zinc/25/37/96/206253796.db2.gz FNCHMGDHRYLUEU-BTPIWGNASA-N 0 0 389.543 4.051 1 30 GIEFRN O=c1cc(C(F)(F)F)c2cc(N(CC(F)F)CC(F)(F)Cl)ccc2[nH]1 ZINC000014968405 207034440 /nfs/dbraw/zinc/03/44/40/207034440.db2.gz GNGVFMOKCYNONK-UHFFFAOYSA-N 0 0 390.686 4.450 1 30 GIEFRN O=C1NC(=Cc2ccc(Br)cc2)C(O)=C1C=NCc1ccccc1 ZINC000019790777 207161904 /nfs/dbraw/zinc/16/19/04/207161904.db2.gz PXFOGHRMLLOBDD-HXXYPFMASA-N 0 0 383.245 4.003 1 30 GIEFRN CN1C[C@@H]2[C@@H]3CC[C@H](C(=O)NC(C)(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 ZINC000026474536 207315416 /nfs/dbraw/zinc/31/54/16/207315416.db2.gz FFRHRLXRJVZSBS-VTPFNAKXSA-N 0 0 386.580 4.158 1 30 GIEFRN CCc1cc2c(s1)Nc1ccc(F)cc1NC2=NCCCN1CCOCC1 ZINC000027995540 207333902 /nfs/dbraw/zinc/33/39/02/207333902.db2.gz KXJBLJPXOPSSER-UHFFFAOYSA-N 0 0 388.512 4.088 1 30 GIEFRN COc1cc(OC)c(C2CC[NH+](C)CC2)c([O-])c1C(=O)/C=C/c1ccc(C)cc1 ZINC000028871184 207349206 /nfs/dbraw/zinc/34/92/06/207349206.db2.gz RQQQNPGUVBHZRD-MDZDMXLPSA-N 0 0 395.499 4.423 1 30 GIEFRN COc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)C[C@H](C)CC4)cc1 ZINC000028948950 207352058 /nfs/dbraw/zinc/35/20/58/207352058.db2.gz HMQWIMKTUJPGNU-GFCCVEGCSA-N 0 0 397.525 4.196 1 30 GIEFRN O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000029060472 207356557 /nfs/dbraw/zinc/35/65/57/207356557.db2.gz KXBLZBZSMUAGFG-ZROIWOOFSA-N 0 0 382.426 4.096 1 30 GIEFRN CCOC(=O)C1=C(c2ccc(F)cc2)NC(C)=C(C(=O)SCC)[C@H]1CC ZINC000040395633 207596503 /nfs/dbraw/zinc/59/65/03/207596503.db2.gz XJOVYQMBZRDWAX-OAHLLOKOSA-N 0 0 377.481 4.283 1 30 GIEFRN COc1cc(/C(=N/OC(C)=O)c2ccc3ccccc3c2)cc(OC)c1OC ZINC000040976409 207614969 /nfs/dbraw/zinc/61/49/69/207614969.db2.gz NXLTUMXRUVBGSK-XTQSDGFTSA-N 0 0 379.412 4.181 1 30 GIEFRN CS[C@@H]1C(c2ccc(F)cc2)=NN(C(=O)Nc2ccc(C#N)cc2)C1(C)C ZINC000084687369 208095087 /nfs/dbraw/zinc/09/50/87/208095087.db2.gz KRWPWLCZHSJGOJ-GOSISDBHSA-N 0 0 382.464 4.459 1 30 GIEFRN C=CCN1C(=O)C(=Cc2ccc(O)cc2)S/C1=N\c1cccc(C(C)=O)c1 ZINC000096910664 208328210 /nfs/dbraw/zinc/32/82/10/208328210.db2.gz KMTFWYYZANRNFV-DRPNJFNCSA-N 0 0 378.453 4.385 1 30 GIEFRN CCCCCc1cn([C@H]2CC(C)(C)OC3=C2C(=O)c2ccccc2C3=O)nn1 ZINC000096904267 208327404 /nfs/dbraw/zinc/32/74/04/208327404.db2.gz GQBURWAEKZKSAW-KRWDZBQOSA-N 0 0 379.460 4.084 1 30 GIEFRN C=C1C(=O)O[C@@H]2C[C@H]1[C@H](OC(C)=O)C/C(C)=C\CC/C(C)=C\CC[C@]2(C)O ZINC000003978550 560192648 /nfs/dbraw/zinc/19/26/48/560192648.db2.gz WMGWWFHPPNGBBT-AVNCMBRLSA-N 0 0 376.493 4.014 1 30 in-vitro GIEFRN CCCCCCCCCCCC[C@@H](OC(C)=O)[C@@]1(O)C(=O)C=C[C@H]1OC(C)=O ZINC000085584429 291136390 /nfs/dbraw/zinc/13/63/90/291136390.db2.gz PJHFOPCCHLVEMN-VSKRKVRLSA-N 0 0 396.524 4.031 1 30 biogenic,in-vitro GIEFRN C#CC1=C(N)OC(c2ccccc2)=C(C(=O)OCC)[C@H]1c1ccc(Cl)s1 ZINC000072119763 209110559 /nfs/dbraw/zinc/11/05/59/209110559.db2.gz SSIDFRBDNLPEIF-MRXNPFEDSA-N 0 0 385.872 4.293 1 30 GIEFRN C=CCNC(=O)[C@@](C)(C(C)C)N(C(=O)c1cccnc1)[C@H](C)c1ccccc1 ZINC000028953347 206255187 /nfs/dbraw/zinc/25/51/87/206255187.db2.gz MFLDCXKKCZRFBU-WZONZLPQSA-N 0 0 379.504 4.002 1 30 GIEFRN C=CCN(c1nccc(-c2c(OC)cc(OC)cc2OC)n1)C(C1CC1)C1CC1 ZINC000026183645 206253000 /nfs/dbraw/zinc/25/30/00/206253000.db2.gz WDVKULHHTGSZFQ-UHFFFAOYSA-N 0 0 395.503 4.350 1 30 GIEFRN CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC3=C(C(C)=O)C(=O)O[C@@]3(C)C(=O)C2=CO1 ZINC000035847114 206263469 /nfs/dbraw/zinc/26/34/69/206263469.db2.gz CJMOMVNHRUTOJX-SEAFAFSMSA-N 0 0 380.440 4.043 1 30 in-vitro GIEFRN CNc1nc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1 ZINC000000581092 206308129 /nfs/dbraw/zinc/30/81/29/206308129.db2.gz PTKBIPLHULVOSG-UHFFFAOYSA-N 0 0 385.258 4.426 1 30 GIEFRN S=C1N=NC(c2cc(-c3ccccc3)n[nH]2)N1N=Cc1ccc(Cl)cc1 ZINC000015987718 207068942 /nfs/dbraw/zinc/06/89/42/207068942.db2.gz QQJCLGLEPLVBFZ-JAIQZWGSSA-N 0 0 380.864 4.160 1 30 GIEFRN C[C@H](Cc1c[nH]cn1)N=C(c1ccccc1)c1ccc(Br)cc1O ZINC000027406245 207325178 /nfs/dbraw/zinc/32/51/78/207325178.db2.gz KRLDOOREVNCJOO-AIKVESQPSA-N 0 0 384.277 4.346 1 30 GIEFRN CC1(C)C=C(n2ccc(OCc3ccccc3)cc2=O)c2cc(C#N)ccc2O1 ZINC000027557638 207326967 /nfs/dbraw/zinc/32/69/67/207326967.db2.gz OMPLFWDWXVWSAG-UHFFFAOYSA-N 0 0 384.435 4.359 1 30 GIEFRN N#Cc1ccc(Cn2ccnc2)cc1[S@@](=O)c1ccc(Cl)cc1Cl ZINC000028256508 207338680 /nfs/dbraw/zinc/33/86/80/207338680.db2.gz CCUIQJNXNTVBTI-XMMPIXPASA-N 0 0 376.268 4.277 1 30 GIEFRN COC(=O)c1cc2c(s1)C(=O)C(Cl)=C(Nc1ccc(Cl)cc1)C2=O ZINC000028520462 207341950 /nfs/dbraw/zinc/34/19/50/207341950.db2.gz WGESXQGMCGSZOK-UHFFFAOYSA-N 0 0 382.224 4.130 1 30 GIEFRN CCOc1cccc(OCC)c1C(=O)/C=C/c1c(OC)cc(OC)cc1OC ZINC000029052574 207354767 /nfs/dbraw/zinc/35/47/67/207354767.db2.gz PORFYJAXLUREIY-VAWYXSNFSA-N 0 0 386.444 4.406 1 30 GIEFRN COc1cccc2c(NN=Cc3cc(OC)c(OC)c(OC)c3)cc(C)nc12 ZINC000064600072 207804074 /nfs/dbraw/zinc/80/40/74/207804074.db2.gz KMRHUZUPFOZHJB-UUYOSTAYSA-N 0 0 381.432 4.024 1 30 GIEFRN Cc1noc(C)c1-c1ccc2c(c1)ncc(C(N)=O)c2Nc1ccccc1C#N ZINC000084596976 208094521 /nfs/dbraw/zinc/09/45/21/208094521.db2.gz LLYIFUZRHUWQTN-UHFFFAOYSA-N 0 0 383.411 4.221 1 30 GIEFRN COc1cc2c(cc1OC)C(N=Nc1nc(-c3ccc(C)cc3)cs1)CC2 ZINC000084759548 208098626 /nfs/dbraw/zinc/09/86/26/208098626.db2.gz UHBLZXCMUWOUTH-HAVVHWLPSA-N 0 0 379.485 4.320 1 30 GIEFRN COc1ccc2c(c1)C=C(/C=C/C(=O)C1=Cc3cc(OC)ccc3OC1)CO2 ZINC000096907869 208327389 /nfs/dbraw/zinc/32/73/89/208327389.db2.gz DNILXPIQQRAXJW-ZZXKWVIFSA-N 0 0 376.408 4.081 1 30 GIEFRN COc1ccc(Nc2nc3sc4cc(Cl)ccc4n3c(=N)c2C#N)cc1 ZINC000098081996 208366723 /nfs/dbraw/zinc/36/67/23/208366723.db2.gz WKHQBEWSVHEATK-UHFFFAOYSA-N 0 0 381.848 4.306 1 30 GIEFRN CC(=CCC/C(C)=C/C[C@]1(O)Oc2cccc(C)c2C1=O)C(=O)C(=O)CC(C)C ZINC000101618901 208395417 /nfs/dbraw/zinc/39/54/17/208395417.db2.gz VVBKGKVVVDCESM-DNISJUPTSA-N 0 0 398.499 4.218 1 30 GIEFRN CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@H]1OC(=O)c1ccc(C#N)cc1 ZINC000103204259 208419762 /nfs/dbraw/zinc/41/97/62/208419762.db2.gz OZDFTRPEQAXTDV-ZWCUEREDSA-N 0 0 377.396 4.091 1 30 GIEFRN COc1ccc(/C=N/c2nnc3c(Cl)nc4ccc(C)cc4n23)cc1OC ZINC000103205761 208420063 /nfs/dbraw/zinc/42/00/63/208420063.db2.gz JFKPDNZSKYTZPN-UFFVCSGVSA-N 0 0 381.823 4.007 1 30 GIEFRN COc1ccc(/C=C2\CCC[C@@H]([C@H](NO)c3ccc(OC)cc3)\C2=N\O)cc1 ZINC000102969610 208412191 /nfs/dbraw/zinc/41/21/91/208412191.db2.gz LSPQAPMSPVMUIX-RZOXDJMNSA-N 0 0 382.460 4.438 1 30 GIEFRN Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C(C)(C)N(OCC#N)C2=O)c(C)c1 ZINC000103181824 208417624 /nfs/dbraw/zinc/41/76/24/208417624.db2.gz KTKOVAPAYIFYFF-UHFFFAOYSA-N 0 0 398.503 4.378 1 30 GIEFRN COc1cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)ccc1-c1c(C)cccc1C ZINC000040863629 209095377 /nfs/dbraw/zinc/09/53/77/209095377.db2.gz NUZPENCTXJLJCY-AWEZNQCLSA-N 0 0 386.499 4.397 1 30 GIEFRN N#Cc1c2nnc(CC(F)(F)F)n2ccc1N1CCC(c2ccccc2)CC1 ZINC000095578133 136182195 /nfs/dbraw/zinc/18/21/95/136182195.db2.gz PBDSMSNNSQQDPD-UHFFFAOYSA-N 0 0 385.393 4.090 1 30 GIEFRN CS(=O)(=O)c1ccc(-c2ccc3c(c2)ncc(C#N)c3N2CCCCC2)cc1 ZINC000095603595 136182446 /nfs/dbraw/zinc/18/24/46/136182446.db2.gz BKPYRCWWXYYEMO-UHFFFAOYSA-N 0 0 391.496 4.167 1 30 GIEFRN O=C1N=C(NN=Cc2cccs2)S[C@@H]1Cc1ccc(Cl)c(Cl)c1 ZINC000013137017 527044916 /nfs/dbraw/zinc/04/49/16/527044916.db2.gz NOIBOMFSKISZPU-KURMNSRBSA-N 0 0 384.313 4.219 1 30 GIEFRN COC(=O)[C@]1(OC(C)=O)C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)CCC[C@@](C)(C=O)[C@@H]1CC3 ZINC000100777067 571822952 /nfs/dbraw/zinc/82/29/52/571822952.db2.gz GBAYHCBQSSWKTG-BLONLQRCSA-N 0 0 390.520 4.073 1 30 endogenous,in-man GIEFRN O=C(c1cccc(Cl)c1)N1CCc2nc(C#Cc3ccccc3)sc2C1 ZINC000096273042 209133706 /nfs/dbraw/zinc/13/37/06/209133706.db2.gz XMAVSBZHAITTTC-UHFFFAOYSA-N 0 0 378.884 4.395 1 30 GIEFRN C#CCN(Cc1ccccc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1 ZINC000072107732 209111602 /nfs/dbraw/zinc/11/16/02/209111602.db2.gz SUCUNHWBFOUKPC-UHFFFAOYSA-N 0 0 389.886 4.305 1 30 GIEFRN C=CCN(CC=C)c1ccc2nc(SC)n(Cc3ccccc3)c(=O)c2c1 ZINC000049113149 209108743 /nfs/dbraw/zinc/10/87/43/209108743.db2.gz QFCTZNVFHZVUCP-UHFFFAOYSA-N 0 0 377.513 4.345 1 30 GIEFRN CCCCOC(=O)N1c2ccccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F ZINC000014943951 206247155 /nfs/dbraw/zinc/24/71/55/206247155.db2.gz FGFRCYMWXMAKFR-GOSISDBHSA-N 0 0 380.366 4.096 1 30 GIEFRN C=CCNC(=O)[C@H](CCCC)N(C(=O)c1cccnc1)[C@H](C)c1ccccc1 ZINC000028952896 206255765 /nfs/dbraw/zinc/25/57/65/206255765.db2.gz CDCNYUHLEORRSW-NQIIRXRSSA-N 0 0 379.504 4.146 1 30 GIEFRN C=CCNC(=O)[C@@H](CCCC)N(C(=O)c1cccnc1)[C@@H](C)c1ccccc1 ZINC000028952890 206255874 /nfs/dbraw/zinc/25/58/74/206255874.db2.gz CDCNYUHLEORRSW-GHTZIAJQSA-N 0 0 379.504 4.146 1 30 GIEFRN C=CCN1[C@@H]2Cc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)cc12 ZINC000031841134 206256479 /nfs/dbraw/zinc/25/64/79/206256479.db2.gz OLODCUAUWYJGSM-RTBURBONSA-N 0 0 381.472 4.104 1 30 GIEFRN C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6nccn6cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000013448437 206247455 /nfs/dbraw/zinc/24/74/55/206247455.db2.gz FNCHMGDHRYLUEU-HIYRCXEDSA-N 0 0 389.543 4.051 1 30 GIEFRN C=C1C[C@](COc2ccc3c(C)c(C)c(=O)oc3c2C)(c2ccccc2)OC1=O ZINC000001642831 206248312 /nfs/dbraw/zinc/24/83/12/206248312.db2.gz BISHOPKZVHUCGR-DEOSSOPVSA-N 0 0 390.435 4.496 1 30 GIEFRN COc1ccc(NC2=NC[C@@H](Cc3ccc(Br)cc3)S2)cc1 ZINC000000974836 206338680 /nfs/dbraw/zinc/33/86/80/206338680.db2.gz PEDWTSPDIWXPOU-MRXNPFEDSA-N 0 0 377.307 4.393 3 30 GIEFRN COc1cc(CN=Nc2ncc(C(F)(F)F)cc2Cl)cc(OC)c1OC ZINC000005864566 206631509 /nfs/dbraw/zinc/63/15/09/206631509.db2.gz IRORMKXGODJXQY-QPJQQBGISA-N 0 0 389.761 4.226 3 30 GIEFRN COC(=O)c1ccccc1C(=O)/C=C/c1ccc(C(=O)Nc2nccs2)cc1 ZINC000013827284 207001232 /nfs/dbraw/zinc/00/12/32/207001232.db2.gz LIQUNPPSUNHKTK-DHZHZOJOSA-N 0 0 392.436 4.078 1 30 GIEFRN CCOC(=O)c1c(C)oc2c1c(/C=N/C[C@H]1CCCO1)c(O)c1ccccc21 ZINC000013837648 207002442 /nfs/dbraw/zinc/00/24/42/207002442.db2.gz QLBYRCZIIIFQSB-CHOFVFFHSA-N 0 0 381.428 4.375 1 30 GIEFRN S=C1N=NC(c2cc(-c3ccccc3)n[nH]2)N1N=Cc1cccc(Cl)c1 ZINC000015987709 207068454 /nfs/dbraw/zinc/06/84/54/207068454.db2.gz STMHNEOUYCKQID-JAIQZWGSSA-N 0 0 380.864 4.160 1 30 GIEFRN N#Cc1cnn2c1nc(NCc1ccc(Cl)cc1)nc2Nc1ccccc1 ZINC000016052398 207072104 /nfs/dbraw/zinc/07/21/04/207072104.db2.gz QCVULERVJOYHCP-UHFFFAOYSA-N 0 0 375.823 4.005 1 30 investigational GIEFRN CCOC(=O)N=C1N[C@@H](c2ccc(OCc3ccccc3)cc2)CN1C(C)C ZINC000027713556 207330049 /nfs/dbraw/zinc/33/00/49/207330049.db2.gz MGSPLVJUACTLEM-HXUWFJFHSA-N 0 0 381.476 4.133 1 30 GIEFRN C[C@@](O)(CSc1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000028017827 207334674 /nfs/dbraw/zinc/33/46/74/207334674.db2.gz IKQUPSYLAWMJEX-QGZVFWFLSA-N 0 0 380.391 4.059 1 30 GIEFRN N#Cc1ccc(Cn2ccnc2)cc1[S@](=O)c1ccc(Cl)cc1Cl ZINC000028256503 207339710 /nfs/dbraw/zinc/33/97/10/207339710.db2.gz CCUIQJNXNTVBTI-DEOSSOPVSA-N 0 0 376.268 4.277 1 30 GIEFRN CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1Nc1cccc(Br)c1 ZINC000028870977 207349176 /nfs/dbraw/zinc/34/91/76/207349176.db2.gz PFHAEVXPNYSBLT-IBGZPJMESA-N 0 0 398.256 4.215 1 30 GIEFRN C=CC(=O)Nc1cnc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1 ZINC000029212389 207357609 /nfs/dbraw/zinc/35/76/09/207357609.db2.gz NNPUTWBCLSJFPB-UHFFFAOYSA-N 0 0 394.232 4.132 1 30 GIEFRN C[C@@H]1C(=NNC(N)=S)[C@@H](C)[C@@H](c2ccc(F)cc2)O[C@H]1c1ccc(F)cc1 ZINC000071316041 207934916 /nfs/dbraw/zinc/93/49/16/207934916.db2.gz PWZUDIMXNPPHCS-NEYQJUBMSA-N 0 0 389.471 4.239 1 30 GIEFRN Cc1noc(C(C)C)c1C(=O)N[C@H](C(=O)c1ccc(C#N)c(F)c1)C(C)(C)C ZINC000084714857 208098905 /nfs/dbraw/zinc/09/89/05/208098905.db2.gz LBCLKSUDHMQCPT-LJQANCHMSA-N 0 0 385.439 4.145 1 30 GIEFRN Cc1noc(C(C)C)c1C(=O)N[C@@H](C(=O)c1ccc(C#N)c(F)c1)C(C)(C)C ZINC000084714855 208097778 /nfs/dbraw/zinc/09/77/78/208097778.db2.gz LBCLKSUDHMQCPT-IBGZPJMESA-N 0 0 385.439 4.145 1 30 GIEFRN O=C1N/C(=N\c2nc(-c3ccccc3)cs2)S/C1=C\c1ccc([N+](=O)[O-])o1 ZINC000098084962 208368669 /nfs/dbraw/zinc/36/86/69/208368669.db2.gz VJZLGSHRONBGTJ-JYRVWZFOSA-N 0 0 398.425 4.203 1 30 GIEFRN C=CC[NH+]1CCC(c2ccc(C(=O)N(CC)CC)cc2)(c2cccc(O)c2)CC1 ZINC000045388289 209096264 /nfs/dbraw/zinc/09/62/64/209096264.db2.gz GHGXXGRQBXBJPK-UHFFFAOYSA-N 0 0 392.543 4.442 1 30 GIEFRN O=C1c2ccccc2C2=C1N=C1SCCC(=O)N1[C@H]2c1ccccc1Cl ZINC000005809410 220901101 /nfs/dbraw/zinc/90/11/01/220901101.db2.gz RYSIDVORKGPAKT-SFHVURJKSA-N 0 0 380.856 4.324 1 30 GIEFRN C=CCCCCCCCCCO[C@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1 ZINC000005664291 206229307 /nfs/dbraw/zinc/22/93/07/206229307.db2.gz WJFWWTCVEIIYIF-PCCBWWKXSA-N 0 0 382.497 4.086 1 30 GIEFRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5nc6nccn6cc5C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000027204760 206253993 /nfs/dbraw/zinc/25/39/93/206253993.db2.gz FNCHMGDHRYLUEU-XEOYUCRESA-N 0 0 389.543 4.051 1 30 GIEFRN COc1ccc(O[C@@H]2C=C[C@@H](C#Cc3ccc(C(C)(C)C)cc3)O[C@@H]2CO)cc1 ZINC000013783136 206247529 /nfs/dbraw/zinc/24/75/29/206247529.db2.gz XDNWUNRAOAKWIA-GMKZXUHWSA-N 0 0 392.495 4.108 1 30 GIEFRN Cc1cc(CCC#CCOc2c(Cl)cc(C3=NCCO3)cc2Cl)on1 ZINC000027524798 206253310 /nfs/dbraw/zinc/25/33/10/206253310.db2.gz UHOYJIKYQKWYGR-UHFFFAOYSA-N 0 0 379.243 4.082 1 30 GIEFRN C/C(=C\C[C@@]1(O)Oc2cccc(C)c2C1=O)CC/C=C(\C)C(=O)/C=C/C(C)(C)O ZINC000014492211 206261703 /nfs/dbraw/zinc/26/17/03/206261703.db2.gz GVTHSGZHUOJHBB-AILNDPHBSA-N 0 0 398.499 4.218 1 30 GIEFRN CC[C@](C)(O)C#Cc1nc2c(ncn2C(C)C)c(NCc2ccc(Cl)cc2)n1 ZINC000000588025 206290299 /nfs/dbraw/zinc/29/02/99/206290299.db2.gz IGQSMAAWNDBZSW-NRFANRHFSA-N 0 0 397.910 4.185 1 30 GIEFRN C=C1C(=O)O[C@H]2C[C@@H]1[C@@H](OC(C)=O)C/C(C)=C\CC/C(C)=C\CC[C@@]2(C)O ZINC000084614621 206296888 /nfs/dbraw/zinc/29/68/88/206296888.db2.gz WMGWWFHPPNGBBT-HFQSPVEWSA-N 0 0 376.493 4.014 1 30 GIEFRN N#Cc1ccc([C@H]2NN=C[C@]23C(=O)c2ccccc2O[C@H]3c2ccccc2)cc1 ZINC000006004895 206637838 /nfs/dbraw/zinc/63/78/38/206637838.db2.gz FXGGGUCPVLDNJM-YFNKSVMNSA-N 0 0 379.419 4.191 1 30 GIEFRN C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5nc6nccn6cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000036350286 206774940 /nfs/dbraw/zinc/77/49/40/206774940.db2.gz FNCHMGDHRYLUEU-UJRRAURJSA-N 0 0 389.543 4.051 1 30 GIEFRN CC(C)c1cccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)c1 ZINC000013559357 206979993 /nfs/dbraw/zinc/97/99/93/206979993.db2.gz MWGZWDNDKGMFHR-UHFFFAOYSA-N 0 0 384.497 4.460 1 30 GIEFRN CC1=C(CC(=O)N(C)O)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 ZINC000013888111 207004335 /nfs/dbraw/zinc/00/43/35/207004335.db2.gz VMZZQBZRUKKLQF-YGGDZEEMSA-N 0 0 385.460 4.129 1 30 GIEFRN CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CCNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000026396252 207312913 /nfs/dbraw/zinc/31/29/13/207312913.db2.gz JGGMMVXRXBIZQV-OWRMNSOESA-N 0 0 386.580 4.160 1 30 GIEFRN COc1cc(/C=C2\CC/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OC ZINC000028127310 207334514 /nfs/dbraw/zinc/33/45/14/207334514.db2.gz BOGHVMXYHCPEGK-OTYYAQKOSA-N 0 0 395.411 4.451 1 30 GIEFRN C[C@]1(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC(c2ccc(F)cc2)=NO1 ZINC000028710519 207346619 /nfs/dbraw/zinc/34/66/19/207346619.db2.gz UWDFDIHSRMYWPJ-GOSISDBHSA-N 0 0 391.324 4.238 1 30 GIEFRN CCC[C@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C#N)cc1 ZINC000028823173 207349937 /nfs/dbraw/zinc/34/99/37/207349937.db2.gz JVTBVFIJWURDDS-AWEZNQCLSA-N 0 0 392.908 4.088 1 30 GIEFRN O=C1N/C(=N/c2nsc3ccccc32)S/C1=C\c1ccccc1[N+](=O)[O-] ZINC000029060059 207356320 /nfs/dbraw/zinc/35/63/20/207356320.db2.gz JYMZMJPXMAFCPA-ZROIWOOFSA-N 0 0 382.426 4.096 1 30 GIEFRN N#Cc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1 ZINC000029563169 207364342 /nfs/dbraw/zinc/36/43/42/207364342.db2.gz VKLJXWNPKZRZMV-UHFFFAOYSA-N 0 0 392.422 4.406 1 30 GIEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000040953892 207615853 /nfs/dbraw/zinc/61/58/53/207615853.db2.gz BWUBPISBTSAYRL-VVVCHXIZSA-N 0 0 380.271 4.380 1 30 GIEFRN COc1cc(/C(=N\C#N)c2csc(-c3ccccc3)n2)cc(OC)c1OC ZINC000072118634 207972254 /nfs/dbraw/zinc/97/22/54/207972254.db2.gz DYMMGCVPVWRVOU-RELWKKBWSA-N 0 0 379.441 4.154 1 30 GIEFRN C/N=C1\S/C(=C\c2cc(C)n(-c3ccc(Cl)cc3F)c2C)C(=O)N1C ZINC000073141282 208033235 /nfs/dbraw/zinc/03/32/35/208033235.db2.gz HRLYAAABGFNEGU-ZYAYQGAHSA-N 0 0 377.872 4.419 1 30 GIEFRN CSc1nn(-c2ccccc2)c2ncnc(N=NCc3ccc(F)cc3)c12 ZINC000084848723 208099908 /nfs/dbraw/zinc/09/99/08/208099908.db2.gz KNOFZSMWMMMFJJ-FOKLQQMPSA-N 0 0 378.436 4.123 1 30 GIEFRN C=C(CC)C(=O)c1ccc(OCC(=O)NCCCCF)c(Cl)c1Cl ZINC000084669185 208095550 /nfs/dbraw/zinc/09/55/50/208095550.db2.gz AIJLESNRNUBGIJ-UHFFFAOYSA-N 0 0 376.255 4.387 1 30 GIEFRN CCC[C@H]1S/C(=N\N=C/c2ccc(OC)cc2)N(Cc2ccccc2)C1=O ZINC000033928531 521255312 /nfs/dbraw/zinc/25/53/12/521255312.db2.gz WTXYTRDODISRJZ-SJFVATNFSA-N 0 0 381.501 4.329 1 30 GIEFRN O=C(/C=C/C[N+]1([O-])CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 ZINC000006535313 717104503 /nfs/dbraw/zinc/10/45/03/717104503.db2.gz ZXAWVXQHJXOCPD-OWOJBTEDSA-N 0 0 389.854 4.214 1 30 GIEFRN CCCCCCCCCCCCCC[C@@H](OC(C)=O)[C@@]1(O)C(=O)C=C[C@H]1O ZINC000085584191 291136385 /nfs/dbraw/zinc/13/63/85/291136385.db2.gz BZLYHECXGCSJJM-FCEUIQTBSA-N 0 0 382.541 4.240 1 30 biogenic,in-vitro GIEFRN C=C(C)[C@H]1CC=C(C)[C@]2(O)[C@@H](C(=O)OC)O[C@@H](c3cccc4ccccc43)[C@H]12 ZINC000049033717 209108332 /nfs/dbraw/zinc/10/83/32/209108332.db2.gz TXTGOMKAULBOGA-WEYDPHCSSA-N 0 0 378.468 4.342 1 30 GIEFRN C#CCN1c2ccccc2[C@]2(O[C@@H](COc3ccccc3)CC3=C2CCC3)C1=O ZINC000066113825 206225092 /nfs/dbraw/zinc/22/50/92/206225092.db2.gz KKWYAOFFMJWOCR-NLFFAJNJSA-N 0 0 385.463 4.210 1 30 GIEFRN CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2Cl)s1 ZINC000012339915 206246182 /nfs/dbraw/zinc/24/61/82/206246182.db2.gz YFLQCLAZJHGEMH-GFCCVEGCSA-N 0 0 378.881 4.252 1 30 GIEFRN Cc1cn2cc(C(=O)N3CCCC3)cc2c(C#Cc2cccc(C(F)(F)F)c2)n1 ZINC000029125207 206255057 /nfs/dbraw/zinc/25/50/57/206255057.db2.gz NTXQAQPCBSFTCZ-UHFFFAOYSA-N 0 0 397.400 4.297 1 30 GIEFRN C=CCNC(=O)[C@](C)(C(C)C)N(C(=O)c1cccnc1)[C@@H](C)c1ccccc1 ZINC000028953345 206255892 /nfs/dbraw/zinc/25/58/92/206255892.db2.gz MFLDCXKKCZRFBU-MBSDFSHPSA-N 0 0 379.504 4.002 1 30 GIEFRN C=C1/C(=C/C=C/[C@@H]2CC[C@H]([C@H](C)CC#CC(C)(C)O)C2(C)C)C[C@@H](O)C[C@@H]1O ZINC000028019230 206256032 /nfs/dbraw/zinc/25/60/32/206256032.db2.gz LDSYKMNBYNLTSV-NVZCQAHMSA-N 0 0 386.576 4.394 1 30 GIEFRN C=CC[C@@]12CCN(C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccccc3F)cc12 ZINC000084712148 206297004 /nfs/dbraw/zinc/29/70/04/206297004.db2.gz QPOYSYKHNGGRMM-UNMCSNQZSA-N 0 0 381.451 4.362 1 30 GIEFRN N#Cc1cc(F)ccc1/C=C/c1ccc(S(=O)(=O)c2ccccc2F)cn1 ZINC000028889323 207351727 /nfs/dbraw/zinc/35/17/27/207351727.db2.gz WKFCBROSCKHSNN-SOFGYWHQSA-N 0 0 382.391 4.235 1 30 GIEFRN CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/OC[C@@H](O)COCc1ccco1 ZINC000034149120 207466577 /nfs/dbraw/zinc/46/65/77/207466577.db2.gz BGSGDWJKMVQQEV-YCUSJJLESA-N 0 0 389.492 4.037 1 30 GIEFRN C=CC[C@H]1C=C[C@@H](O/N=C/[C@@H](C)[C@@H](OCc2ccccc2)C(C)C)[C@@H](CO)O1 ZINC000072140974 207976740 /nfs/dbraw/zinc/97/67/40/207976740.db2.gz AJOILXIULYOGMB-YYEBOGMSSA-N 0 0 387.520 4.127 1 30 GIEFRN CCCOC(=O)[C@]12CC[C@@]3(C)C[C@H]4O[C@@]4(C)[C@H]4O[C@H]4[C@H]3[C@@H]1CC[C@@H]2C(C)C ZINC000095562143 208232605 /nfs/dbraw/zinc/23/26/05/208232605.db2.gz SBAHYWDBNDLKOR-PFQOATRYSA-N 0 0 376.537 4.353 1 30 GIEFRN CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C(C)C ZINC000096921685 208327420 /nfs/dbraw/zinc/32/74/20/208327420.db2.gz JNBDYNHGRMSSRJ-UHFFFAOYSA-N 0 0 389.463 4.001 1 30 GIEFRN C[C@]12CC[C@H]3[C@@H]([C@@H]4C[C@@H]4C4=CC(=O)C[C@H](S)[C@@]43C)[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 ZINC000118922702 208467584 /nfs/dbraw/zinc/46/75/84/208467584.db2.gz OSNQZIPYETVPQL-OFTNLVQDSA-N 0 0 398.568 4.214 1 30 GIEFRN COc1cc(-c2c(C)cccc2C)cc([C@H](C)C#Cc2c(C)nc(N)nc2N)c1 ZINC000040860443 209095385 /nfs/dbraw/zinc/09/53/85/209095385.db2.gz XZXVRKHUCSXVBM-CQSZACIVSA-N 0 0 386.499 4.397 1 30 in-vitro GIEFRN C=CCc1cc(OC)c(O[C@H](C)C(=O)c2ccc(OC)c(OC)c2)c(OC)c1 ZINC000040874239 209095158 /nfs/dbraw/zinc/09/51/58/209095158.db2.gz LERPDWSXPKAVPB-CQSZACIVSA-N 0 0 386.444 4.100 1 30 GIEFRN C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C/CCC)OC1=O ZINC000040563897 209095054 /nfs/dbraw/zinc/09/50/54/209095054.db2.gz KVBBPCNOYXBXDZ-GIMZINDFSA-N 0 0 386.532 4.452 1 30 GIEFRN N#Cc1cn(Cc2ccccc2)c2ncc(C(=O)Nc3ccc(F)c(F)c3)cc12 ZINC000072323788 222225996 /nfs/dbraw/zinc/22/59/96/222225996.db2.gz PNEHENUGVWVIQO-UHFFFAOYSA-N 0 0 388.377 4.487 2 30 GIEFRN N#Cc1cn(Cc2ccccc2)c2ncc(C(=O)NCc3ccc(F)cc3)cc12 ZINC000072323755 222226305 /nfs/dbraw/zinc/22/63/05/222226305.db2.gz XHDDJBOPQWPERL-UHFFFAOYSA-N 0 0 384.414 4.025 2 30 GIEFRN COc1cccc(NC(=O)c2cnc3c(c2)c(C#N)cn3Cc2ccccc2)c1 ZINC000072323783 222226368 /nfs/dbraw/zinc/22/63/68/222226368.db2.gz CFAIQNPTHWOGID-UHFFFAOYSA-N 0 0 382.423 4.217 2 30 GIEFRN CC(C)=CC[C@H](OC(=O)CC(C)=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000013328107 291135530 /nfs/dbraw/zinc/13/55/30/291135530.db2.gz OHRCEQTZXISPOL-IBGZPJMESA-N 0 0 398.455 4.418 1 30 biogenic,in-vitro GIEFRN C#CC1=C(N)OC(c2ccccc2)=C(C(=O)OCC)[C@@H]1c1ccc(Cl)s1 ZINC000072119764 209110390 /nfs/dbraw/zinc/11/03/90/209110390.db2.gz SSIDFRBDNLPEIF-INIZCTEOSA-N 0 0 385.872 4.293 1 30 GIEFRN Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc(N)nc1 ZINC000014957112 206246973 /nfs/dbraw/zinc/24/69/73/206246973.db2.gz FCPPQNZGDIZFLT-UHFFFAOYSA-N 0 0 396.372 4.038 1 30 GIEFRN CC[C@@](C)(O)C#Cc1nc2c(ncn2C(C)C)c(Nc2cccc(Cl)c2)n1 ZINC000013806728 206247278 /nfs/dbraw/zinc/24/72/78/206247278.db2.gz PTXLIQGTDWMAAF-HXUWFJFHSA-N 0 0 383.883 4.317 1 30 GIEFRN C#CC(=O)N(c1ccccc1F)[C@H](C(=O)NC1CCCCC1)c1ccccc1F ZINC000001376671 206248829 /nfs/dbraw/zinc/24/88/29/206248829.db2.gz ASTDFTSAWXOCIM-QFIPXVFZSA-N 0 0 396.437 4.121 1 30 GIEFRN C=C(C)[C@@H]1Cc2c(c(O)cc3oc4cc(O)c(CC=C(C)C)c(O)c4c(=O)c23)O1 ZINC000062225493 206279871 /nfs/dbraw/zinc/27/98/71/206279871.db2.gz SEGCUVJLNASWOR-INIZCTEOSA-N 0 0 394.423 4.451 1 30 in-vivo GIEFRN C[C@@H]1SC2=NC3=C(c4ccccc4C3=O)[C@@H](c3ccc(Cl)cc3)N2C1=O ZINC000001626648 206387672 /nfs/dbraw/zinc/38/76/72/206387672.db2.gz VLCLINDDXGXGCB-DYZYQPBXSA-N 0 0 380.856 4.322 1 30 GIEFRN COC(=O)c1sc2c(c1C(=O)OC)/C(=N/C(C)(C)C)S/C2=N\C(C)(C)C ZINC000001661032 206388287 /nfs/dbraw/zinc/38/82/87/206388287.db2.gz DTDBLPNPRSPFBC-AXPXABNXSA-N 0 0 396.534 4.158 1 30 GIEFRN COC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1[C@@H]2O ZINC000003929026 206496076 /nfs/dbraw/zinc/49/60/76/206496076.db2.gz VJVONQVYXQDNIM-DAFBLYKGSA-N 0 0 380.525 4.477 1 30 GIEFRN COc1cc(Br)c(-n2cc(C#N)c3c2nc(C)cc3C)c(OC)c1 ZINC000013794631 206999899 /nfs/dbraw/zinc/99/98/99/206999899.db2.gz ZMXAHDWFFGRSOY-UHFFFAOYSA-N 0 0 386.249 4.294 1 30 GIEFRN C/C=C(/C)C(=O)O[C@@H]1C[C@@H](C)[C@H]2CC(=O)C(C)=C2C[C@@H]1C(C)(C)OC(C)=O ZINC000017257978 207087664 /nfs/dbraw/zinc/08/76/64/207087664.db2.gz IQWVFAXBJQKUDH-ZGTBRBECSA-N 0 0 376.493 4.158 1 30 GIEFRN COc1ccc(C=C2C(=O)[C@H](c3ccccc3)N(c3ccccc3)C2=O)cc1OC ZINC000017248645 207088528 /nfs/dbraw/zinc/08/85/28/207088528.db2.gz ASAGPBWLSSJBSS-WNPPMXKSSA-N 0 0 399.446 4.444 1 30 GIEFRN CCCc1sc2nc(SCC#N)n(-c3ccc(OC)cc3)c(=O)c2c1C ZINC000028948934 207350536 /nfs/dbraw/zinc/35/05/36/207350536.db2.gz ORYUMEPSKKCWSS-UHFFFAOYSA-N 0 0 385.514 4.332 1 30 GIEFRN COc1ccc(-n2c(SCC#N)nc3c(c2=O)[C@H]2CCCCC[C@@H]2S3)cc1 ZINC000028948941 207351449 /nfs/dbraw/zinc/35/14/49/207351449.db2.gz PFOJNWNAPBUPNV-HOTGVXAUSA-N 0 0 399.541 4.379 1 30 GIEFRN O=C(/C=C/c1ccc2c(c1)C(=O)N(Cc1ccc(-c3ccccc3)cc1)C2)NO ZINC000028951909 207351989 /nfs/dbraw/zinc/35/19/89/207351989.db2.gz BVZHTKWRPZSTLC-UKTHLTGXSA-N 0 0 384.435 4.028 1 30 GIEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1Cl ZINC000040954824 207615471 /nfs/dbraw/zinc/61/54/71/207615471.db2.gz MBWSTJUPKUREOQ-XXFAHNHDSA-N 0 0 380.271 4.380 1 30 GIEFRN C[C@H]1CC[C@H](C)N1/C(=N\O)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1 ZINC000072185506 207990547 /nfs/dbraw/zinc/99/05/47/207990547.db2.gz JATKCEUJYRAYHD-XZEXARFHSA-N 0 0 383.345 4.439 1 30 GIEFRN N#C[C@H](c1ccccn1)c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O ZINC000073417901 208037440 /nfs/dbraw/zinc/03/74/40/208037440.db2.gz PKZXDMBNMLLEDH-GOSISDBHSA-N 0 0 386.842 4.149 1 30 GIEFRN C/C(=N\OC(=O)c1cc(Br)ccc1O)c1cc2ccccc2n1C ZINC000095564034 208232047 /nfs/dbraw/zinc/23/20/47/208232047.db2.gz WEPDGSDMWXXMJD-RGVLZGJSSA-N 0 0 387.233 4.227 1 30 GIEFRN N#Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1-c1ccc[nH]1 ZINC000096284288 208303514 /nfs/dbraw/zinc/30/35/14/208303514.db2.gz MHEJZOAPKKWZJF-UHFFFAOYSA-N 0 0 387.428 4.111 1 30 GIEFRN O=C(NO)c1ccc2c(c1)CCCN(C(=O)c1ccc(-c3ccccc3)cc1)C2 ZINC000096933611 208329492 /nfs/dbraw/zinc/32/94/92/208329492.db2.gz RCFCAPBMLYJPNJ-UHFFFAOYSA-N 0 0 386.451 4.061 1 30 GIEFRN C=CC[C@@H]1C=C[C@@H](O/N=C\[C@H](C)[C@H](OCc2ccccc2)C(C)C)[C@@H](CO)O1 ZINC000195498851 208810557 /nfs/dbraw/zinc/81/05/57/208810557.db2.gz AJOILXIULYOGMB-NIHDNAJWSA-N 0 0 387.520 4.127 1 30 GIEFRN COc1ccc(NC(=O)c2cnc3c(c2)c(C#N)cn3Cc2ccccc2)cc1 ZINC000072323784 222226146 /nfs/dbraw/zinc/22/61/46/222226146.db2.gz VYQUFWXBKKGEPU-UHFFFAOYSA-N 0 0 382.423 4.217 2 30 GIEFRN C=C1C(=O)O[C@@H]2C[C@@H]1[C@H](OC(C)=O)C/C(C)=C\CC/C(C)=C\CC[C@]2(C)O ZINC000003978552 560192643 /nfs/dbraw/zinc/19/26/43/560192643.db2.gz WMGWWFHPPNGBBT-QDNUOKMSSA-N 0 0 376.493 4.014 1 30 in-vitro GIEFRN [NH3+][C@@H](CS)CNc1ccc(-c2cccc(C(=O)[O-])c2)c(-c2ccccc2)c1 ZINC000013471837 581100984 /nfs/dbraw/zinc/10/09/84/581100984.db2.gz LEOFHPLVHZUFJS-GOSISDBHSA-N 0 0 378.497 4.388 1 30 GIEFRN CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=C(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013737941 210086170 /nfs/dbraw/zinc/08/61/70/210086170.db2.gz OJXBUKBKWQOFGZ-KCQAWASRSA-N 0 0 386.580 4.160 1 30 GIEFRN C=C1[C@@H]2CC(=O)[C@@H]([C@@H](C)OC(C)=O)[C@@H]2[C@@H](C(C)C)C[C@@H]1OC(=O)/C=C(\C)CC ZINC000085541429 291135045 /nfs/dbraw/zinc/13/50/45/291135045.db2.gz CFUPNMDNSQIWBB-KIDDGVKXSA-N 0 0 390.520 4.260 1 30 biogenic,in-vitro GIEFRN COc1cc(OC)nc(Nc2c(C#N)c3nc4ccccc4n3c3ccccc32)n1 ZINC000001653326 209335270 /nfs/dbraw/zinc/33/52/70/209335270.db2.gz PHLMRPAWBLWAKK-UHFFFAOYSA-N 0 0 396.410 4.063 1 30 GIEFRN C=CC[C@]12CCN(C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccc(F)cc3)cc12 ZINC000084712146 209234370 /nfs/dbraw/zinc/23/43/70/209234370.db2.gz STQVIMLEHJYATM-RBBKRZOGSA-N 0 0 381.451 4.362 1 30 GIEFRN C#Cc1cccc(Nc2ncnc3[nH]c(C(=O)c4cc5ccccc5[nH]4)cc32)c1 ZINC000082155409 209235756 /nfs/dbraw/zinc/23/57/56/209235756.db2.gz CGISEMWDKJPLDM-UHFFFAOYSA-N 0 0 377.407 4.395 1 30 GIEFRN C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H](O)/C(C)=C\C/C=C(/C)CC[C@@H]2OC(C)=O ZINC000169292867 209184385 /nfs/dbraw/zinc/18/43/85/209184385.db2.gz FYHZAJMWZNMCLN-ODLHCHKHSA-N 0 0 376.493 4.014 1 30 GIEFRN Cn1cncc1C#Cc1c2ccccc2sc1-c1ccc(S(C)(=O)=O)cc1 ZINC000061948034 212065870 /nfs/dbraw/zinc/06/58/70/212065870.db2.gz MWRMPXRWKBIADM-UHFFFAOYSA-N 0 0 392.505 4.105 3 30 GIEFRN C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC[C@@](C)(O)[C@@H](OC(C)=O)C[C@H]12 ZINC000040874408 212043169 /nfs/dbraw/zinc/04/31/69/212043169.db2.gz MYSVBLKFHOXPIV-GFYKMQRRSA-N 0 0 376.493 4.014 1 30 GIEFRN C=CCOC(=O)C1=C[C@H](c2csc3ccccc32)C[C@H](OCCCCO)O1 ZINC000012482664 209164300 /nfs/dbraw/zinc/16/43/00/209164300.db2.gz VDQHRWLFWHEMIZ-MGPUTAFESA-N 0 0 388.485 4.134 3 30 GIEFRN C#CCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c1ncnc2N ZINC000013642771 209163508 /nfs/dbraw/zinc/16/35/08/209163508.db2.gz CTWGQTGRSYPVSO-UHFFFAOYSA-N 0 0 378.288 4.280 1 30 GIEFRN Cc1ccc(N(C)C[C@@H]2CCC/C(=C\c3ccc(S(C)(=O)=O)cc3)C2=O)cc1 ZINC000098085400 211380310 /nfs/dbraw/zinc/38/03/10/211380310.db2.gz YZWBSRMFZDCQFG-ZAQQZEBGSA-N 0 0 397.540 4.288 1 30 GIEFRN CC1(C)C[C@@H](n2cc(C3CCCCC3)nn2)C2=C(O1)C(=O)c1ccccc1C2=O ZINC000096904265 211351334 /nfs/dbraw/zinc/35/13/34/211351334.db2.gz BSUBEHCTPVPWOF-GOSISDBHSA-N 0 0 391.471 4.399 1 30 GIEFRN CCn1c2cc(COC)ccc2c(C#N)c1-c1ccc(NS(=O)(=O)CC)cc1 ZINC000096907011 211351314 /nfs/dbraw/zinc/35/13/14/211351314.db2.gz WBQANQUDNSNFQQ-UHFFFAOYSA-N 0 0 397.500 4.108 1 30 GIEFRN C[C@@H](NC(=O)c1cnc2c(c1)c(C#N)cn2Cc1ccccc1)c1ccccc1 ZINC000072323761 211089930 /nfs/dbraw/zinc/08/99/30/211089930.db2.gz VEEZSYFDRKVLJV-QGZVFWFLSA-N 0 0 380.451 4.447 2 30 GIEFRN C#CCN1c2ccccc2[C@@]2(O[C@H](COc3ccccc3)CC3=C2CCC3)C1=O ZINC000036381940 221856117 /nfs/dbraw/zinc/85/61/17/221856117.db2.gz KKWYAOFFMJWOCR-NBGIEHNGSA-N 0 0 385.463 4.210 3 30 GIEFRN Cc1ccc(NC(=O)c2ccc(N=NCc3cccc(O)c3)c([N+](=O)[O-])c2)cc1 ZINC000038204425 525238451 /nfs/dbraw/zinc/23/84/51/525238451.db2.gz TZWNJNJPPPAUGQ-XKZIYDEJSA-N 0 0 390.399 4.307 1 30 GIEFRN COc1cc(-c2cc3cc([C@H](C)N(O)C(C)=O)ccc3o2)cc(OC)c1OC ZINC000013738947 210086529 /nfs/dbraw/zinc/08/65/29/210086529.db2.gz HDTXEWOHJMBAJW-LBPRGKRZSA-N 0 0 385.416 4.424 1 30 GIEFRN Cc1cc(CN(c2ccccc2)[C@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2O)on1 ZINC000013605186 210072260 /nfs/dbraw/zinc/07/22/60/210072260.db2.gz PQVVJBLFXPFPBH-FCHUYYIVSA-N 0 0 389.455 4.135 1 30 GIEFRN Cc1cccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC3(CCCC3)C2=O)c1 ZINC000013559384 210066898 /nfs/dbraw/zinc/06/68/98/210066898.db2.gz XGAJAYPFTLAZNP-UHFFFAOYSA-N 0 0 382.481 4.179 1 30 GIEFRN CCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O ZINC000013559382 210067403 /nfs/dbraw/zinc/06/74/03/210067403.db2.gz FFPSIWZAIUYZRD-UHFFFAOYSA-N 0 0 384.497 4.425 1 30 GIEFRN CC[C@]1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(Cl)c2)C1=O ZINC000013559372 210066248 /nfs/dbraw/zinc/06/62/48/210066248.db2.gz BEVQOYNWYZWLQB-FQEVSTJZSA-N 0 0 390.888 4.380 1 30 GIEFRN C[C@@H]1SC2=NC3=C(c4ccccc4C3=O)[C@H](c3ccc(Cl)cc3)N2C1=O ZINC000001626646 209334397 /nfs/dbraw/zinc/33/43/97/209334397.db2.gz VLCLINDDXGXGCB-BTDLBPIBSA-N 0 0 380.856 4.322 1 30 GIEFRN C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C\CC[C@@](C)(O)[C@@H](OC(C)=O)C[C@H]12 ZINC000169369727 209184758 /nfs/dbraw/zinc/18/47/58/209184758.db2.gz MYSVBLKFHOXPIV-RHPRMSACSA-N 0 0 376.493 4.014 1 30 GIEFRN C=CCN1C[C@H](C)[N@H+]([C@@H](c2ccc(C(=O)[O-])cc2)c2cccc(OC)c2)C[C@H]1C ZINC000028760298 209181256 /nfs/dbraw/zinc/18/12/56/209181256.db2.gz AXKYVPUYHSJRKK-STSQHVNTSA-N 0 0 394.515 4.063 1 30 GIEFRN CCOc1cc2ncnc(C#Cc3nccn3-c3ccccc3)c2cc1OCC ZINC000028951235 209180562 /nfs/dbraw/zinc/18/05/62/209180562.db2.gz CQWFGMZHJNVDTC-UHFFFAOYSA-N 0 0 384.439 4.013 1 30 GIEFRN C#CCN1c2ccc(Cl)cc2[C@@]2(c3ccccc3)N(CC1=O)C2(Cl)Cl ZINC000031851219 209180230 /nfs/dbraw/zinc/18/02/30/209180230.db2.gz DRVAPCONZJRVLU-QFADGXAASA-N 0 0 391.685 4.010 1 30 GIEFRN C=C([C@@]1(O)C[C@H]2[C@H](CCC2(OC)OC)[C@@H]2c3ccccc3O[C@@H]21)[Si](C)(C)C ZINC000195479374 212075531 /nfs/dbraw/zinc/07/55/31/212075531.db2.gz DPDZZWZMFZQENG-VPOJOSCRSA-N 0 0 388.580 4.115 1 30 GIEFRN OCCO[C@H]1CCCc2oc(-c3ccccc3)c(C#CC3(O)CCCCC3)c21 ZINC000095567856 212068671 /nfs/dbraw/zinc/06/86/71/212068671.db2.gz XPSJUVCKAGHSCN-FQEVSTJZSA-N 0 0 380.484 4.380 3 30 GIEFRN C=CC[C@H]1C(=O)N(CCCCCC)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12 ZINC000026499631 209178517 /nfs/dbraw/zinc/17/85/17/209178517.db2.gz WQIKUCFGGDPBEB-QHAWAJNXSA-N 0 0 384.520 4.381 1 30 GIEFRN CC(C)n1cnc2c1nc(C#CC1(O)CCCCC1)nc2NCc1ccccc1 ZINC000013834578 209166323 /nfs/dbraw/zinc/16/63/23/209166323.db2.gz DRITYQJAVJNEDL-UHFFFAOYSA-N 0 0 389.503 4.066 1 30 GIEFRN COc1ccc(O[C@H]2C=C[C@H](C#Cc3ccc(C(C)(C)C)cc3)O[C@@H]2CO)cc1 ZINC000013783139 209165846 /nfs/dbraw/zinc/16/58/46/209165846.db2.gz XDNWUNRAOAKWIA-OEMFJLHTSA-N 0 0 392.495 4.108 1 30 GIEFRN O=C(c1ccccc1)N1c2ccccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F ZINC000014943988 209165961 /nfs/dbraw/zinc/16/59/61/209165961.db2.gz XTVGVJYZJSLBHQ-HXUWFJFHSA-N 0 0 384.357 4.000 1 30 GIEFRN C=C1C(=O)O[C@H]2C[C@H]1[C@@H](OC(C)=O)C/C(C)=C\CC/C(C)=C\CC[C@]2(C)O ZINC000013298523 209163207 /nfs/dbraw/zinc/16/32/07/209163207.db2.gz WMGWWFHPPNGBBT-CJWIAWKOSA-N 0 0 376.493 4.014 1 30 GIEFRN COc1cc2sc3ccc(C#CC4(O)CCCCC4)cc3c(=O)c2cc1OC ZINC000012476721 209162856 /nfs/dbraw/zinc/16/28/56/209162856.db2.gz VAHPVQPBJAIQNI-UHFFFAOYSA-N 0 0 394.492 4.479 3 30 GIEFRN CCCCCc1cn([C@@H]2CC(C)(C)OC3=C2C(=O)c2ccccc2C3=O)nn1 ZINC000096904266 211351313 /nfs/dbraw/zinc/35/13/13/211351313.db2.gz GQBURWAEKZKSAW-QGZVFWFLSA-N 0 0 379.460 4.084 1 30 GIEFRN O=C(/C=C/c1c2ccccc2cc2ccccc21)N[C@H](C(=O)NO)c1ccccc1 ZINC000095556179 211277490 /nfs/dbraw/zinc/27/74/90/211277490.db2.gz UFCVJYSREUYUDT-ZXYASIKESA-N 0 0 396.446 4.369 1 30 GIEFRN COc1ccc(-n2cc(-c3ccccn3)cc(-c3ccccc3C#N)c2=O)cc1 ZINC000095558564 211276352 /nfs/dbraw/zinc/27/63/52/211276352.db2.gz KZYPCFXPJZHGFD-UHFFFAOYSA-N 0 0 379.419 4.447 1 30 GIEFRN C/C(=N\NC(N)=S)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1 ZINC000084711546 211174775 /nfs/dbraw/zinc/17/47/75/211174775.db2.gz XLEQKBYZYGKSAK-AFUMVMLFSA-N 0 0 392.532 4.161 1 30 GIEFRN N#C[C@@H]1CCCN1C(=O)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1 ZINC000084741191 211173547 /nfs/dbraw/zinc/17/35/47/211173547.db2.gz DGVFSCIOHAESNB-KRWDZBQOSA-N 0 0 387.361 4.086 1 30 GIEFRN CN(C)c1ccc(NC(=O)c2cnc3c(c2)c(C#N)cn3Cc2ccccc2)cc1 ZINC000072323786 211090217 /nfs/dbraw/zinc/09/02/17/211090217.db2.gz AANZVTCMBRMSNW-UHFFFAOYSA-N 0 0 395.466 4.275 2 30 GIEFRN CC(=O)C1=CC[C@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000072136468 211073980 /nfs/dbraw/zinc/07/39/80/211073980.db2.gz KWRNRPCEDMZLJF-HXUWFJFHSA-N 0 0 389.904 4.300 3 30 GIEFRN Cc1cc([C@H](O)c2ccccc2Br)nc(Nc2ccc(C#N)cc2)n1 ZINC000072112964 211069423 /nfs/dbraw/zinc/06/94/23/211069423.db2.gz FBCFFSPCJPVWBJ-GOSISDBHSA-N 0 0 395.260 4.245 1 30 GIEFRN COc1cc2c(cc1OC1CCOCC1)Cc1c-2[nH]nc1-c1ccc(C#N)cc1 ZINC000028954534 210537910 /nfs/dbraw/zinc/53/79/10/210537910.db2.gz ODULEGJXQPONLZ-UHFFFAOYSA-N 0 0 387.439 4.086 1 30 GIEFRN CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CNC4=CC(=O)[C@@H](C)C[C@]4(C)[C@@H]3CC[C@]12C ZINC000026403817 210495789 /nfs/dbraw/zinc/49/57/89/210495789.db2.gz XOISNQGKACZMII-ADOINBOHSA-N 0 0 386.580 4.016 1 30 GIEFRN Cn1nc(-c2ccccc2)c(C(=O)/C=C/c2ccccc2)c(N2CCCCC2)c1=O ZINC000017196016 210206248 /nfs/dbraw/zinc/20/62/48/210206248.db2.gz ODISEHHLLDQKIP-FOCLMDBBSA-N 0 0 399.494 4.334 1 30 GIEFRN CCNC(=N)Nc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1 ZINC000013735784 210085919 /nfs/dbraw/zinc/08/59/19/210085919.db2.gz LRBSKQKIUNQPPY-UHFFFAOYSA-N 0 0 382.489 4.050 1 30 GIEFRN Cc1ncc(CO)c(CN=Nc2nc(Cl)c(Cl)c(Cl)c2Cl)c1O ZINC000013556333 210067379 /nfs/dbraw/zinc/06/73/79/210067379.db2.gz DJZFFNRHLVYPDB-QBROUFQSSA-N 0 0 396.061 4.043 1 30 GIEFRN C=C(CCC=C(C)C)[C@H](O)Cc1c(O)cc(O)c(C(=O)c2ccccc2)c1O ZINC000015120689 209192194 /nfs/dbraw/zinc/19/21/94/209192194.db2.gz VGLKZKNLQQGYHR-GOSISDBHSA-N 0 0 382.456 4.240 1 30 GIEFRN Cc1ccc(O[C@H]2[C@@H](/C=C\C#Cc3ccc(C(C)(C)C)cc3)OC[C@@H]2O)cc1 ZINC000169355152 209183847 /nfs/dbraw/zinc/18/38/47/209183847.db2.gz KGRHYZRZPIYURN-BMAOLUFSSA-N 0 0 376.496 4.408 1 30 GIEFRN CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(Oc3nccs3)cc2)s1 ZINC000036185018 209182830 /nfs/dbraw/zinc/18/28/30/209182830.db2.gz ZZTVAUQUVGPPAR-LBPRGKRZSA-N 0 0 385.470 4.060 1 30 GIEFRN Nc1ncnc(C#Cc2ccc(N3CCCCC3)nc2)c1-c1ccc(Cl)cc1 ZINC000028646586 209179272 /nfs/dbraw/zinc/17/92/72/209179272.db2.gz LFISUXYFCHZUCH-UHFFFAOYSA-N 0 0 389.890 4.164 1 30 GIEFRN COc1c(Cl)ccc2c1[C@](C#Cc1ccccc1)(C(F)(F)F)NC(=O)N2 ZINC000026247795 209178033 /nfs/dbraw/zinc/17/80/33/209178033.db2.gz OOQIVWSTKTZGSW-QGZVFWFLSA-N 0 0 380.753 4.293 1 30 GIEFRN C=CCCN(Cc1ccccc1)S(=O)(=O)c1ccccc1Br ZINC000013660024 209163222 /nfs/dbraw/zinc/16/32/22/209163222.db2.gz GZBDVIZSHHNANG-UHFFFAOYSA-N 0 0 380.307 4.216 3 30 GIEFRN C[C@@H](C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1)NC(N)=O ZINC000008582035 209161880 /nfs/dbraw/zinc/16/18/80/209161880.db2.gz BBOJRUNYDZZGNH-AWEZNQCLSA-N 0 0 379.441 4.136 1 30 GIEFRN CO/N=C(/c1nccn1C)c1ccccc1/C=N/O[C@H](C)c1ccc(C)cc1 ZINC000103197830 211422397 /nfs/dbraw/zinc/42/23/97/211422397.db2.gz MXONLJIZBLHSAL-IORNNMOFSA-N 0 0 376.460 4.239 1 30 GIEFRN CCCCCCCCCCCCC#Cc1cn([C@H]2C=C[C@@H](O)C2)c(=O)[nH]c1=O ZINC000095574371 211278508 /nfs/dbraw/zinc/27/85/08/211278508.db2.gz MIGMCVCWUIUFDA-LEWJYISDSA-N 0 0 386.536 4.061 1 30 GIEFRN COc1ccc(/C(=N/NC(=S)Nc2ccccc2)c2cccc(C)n2)cc1 ZINC000095591807 211279749 /nfs/dbraw/zinc/27/97/49/211279749.db2.gz RKQIXIIOCDBVFE-GFMRDNFCSA-N 0 0 376.485 4.138 1 30 GIEFRN N#Cc1ncc(-n2c3ccccc3n(Cc3ccccc3)c2=O)cc1C(F)(F)F ZINC000084618758 211171166 /nfs/dbraw/zinc/17/11/66/211171166.db2.gz JIMBHZSKGCTXIP-UHFFFAOYSA-N 0 0 394.356 4.126 1 30 GIEFRN O=[N+]([O-])c1ccc(NC(=S)N/N=C/c2cc3ccccc3nc2Cl)cc1 ZINC000072110130 211069700 /nfs/dbraw/zinc/06/97/00/211069700.db2.gz PDSOACYUFBFKSJ-VXLYETTFSA-N 0 0 385.836 4.117 1 30 GIEFRN COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(-n2cccn2)cc1 ZINC000071340515 211046829 /nfs/dbraw/zinc/04/68/29/211046829.db2.gz ASYJQUWVKXKAKM-VMPITWQZSA-N 0 0 399.244 4.245 1 30 GIEFRN COc1ccc(-c2cs/c(=N\N=C(\C)c3cc4ccccc4oc3=O)[nH]2)cc1 ZINC000066101982 211002518 /nfs/dbraw/zinc/00/25/18/211002518.db2.gz MBEKRMGBYQLTCE-QRVIBDJDSA-N 0 0 391.452 4.183 1 30 GIEFRN CC[C@]1(c2cccs2)OCC(=O)N(C)c2ccc(-c3ccc(C#N)n3C)cc21 ZINC000045483744 210826130 /nfs/dbraw/zinc/82/61/30/210826130.db2.gz UUVHMWSDFOHHCZ-QFIPXVFZSA-N 0 0 391.496 4.272 1 30 GIEFRN COc1ccc(/C=N/c2c(C#N)c3n(c2C(=O)Nc2ccccc2)CCC3)cc1 ZINC000045291399 210822585 /nfs/dbraw/zinc/82/25/85/210822585.db2.gz PJXVDBKWOMTYJQ-MFKUBSTISA-N 0 0 384.439 4.317 1 30 GIEFRN CC[C@@H](C)/C=C(\C)C1=Cc2cc3c(c(O)c2[C@@H](OC)O1)C(=O)C(=O)C(OC)=C3 ZINC000001547432 560181947 /nfs/dbraw/zinc/18/19/47/560181947.db2.gz FBVTWLBYMYCVOT-QUZMMYODSA-N 0 0 384.428 4.153 1 30 in-vitro GIEFRN C[C@H]1CC=C(c2cc(C3CC[NH2+]CC3)ccc2NC(=O)c2ncc(C#N)[n-]2)CC1 ZINC000029046730 581094962 /nfs/dbraw/zinc/09/49/62/581094962.db2.gz NRRNXHWXRHOSFE-HNNXBMFYSA-N 0 0 389.503 4.204 1 30 GIEFRN C[C@H](C(=O)N(C)C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 ZINC000042966325 581097734 /nfs/dbraw/zinc/09/77/34/581097734.db2.gz VESPGKBHEWMFHD-CYBMUJFWSA-N 0 0 376.287 4.348 1 30 GIEFRN CCN(CC)c1c(=O)n(C)nc(-c2ccccc2)c1C(=O)/C=C/c1ccccc1 ZINC000017196781 210206797 /nfs/dbraw/zinc/20/67/97/210206797.db2.gz FVVVAESUPUISCI-WUKNDPDISA-N 0 0 387.483 4.190 1 30 GIEFRN O=C(Nc1ccccc1)C1=C2N(Cc3ccccc3)c3ccccc3N2CCC1=O ZINC000013740052 210088925 /nfs/dbraw/zinc/08/89/25/210088925.db2.gz GEZFUJDPBWSBTR-UHFFFAOYSA-N 0 0 395.462 4.336 1 30 GIEFRN O=C1CCCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(CCOC1=O)N2 ZINC000013579973 210068653 /nfs/dbraw/zinc/06/86/53/210068653.db2.gz IDXHVACBBSSVKI-HNNXBMFYSA-N 0 0 392.224 4.323 1 30 GIEFRN Cc1cccc(Oc2sc(C(=O)c3ccc([N+](=O)[O-])cc3)c(N)c2C#N)c1 ZINC000013556997 210066550 /nfs/dbraw/zinc/06/65/50/210066550.db2.gz QFPBCZJCGAINPD-UHFFFAOYSA-N 0 0 379.397 4.442 1 30 GIEFRN CC[C@@H](C)C(=O)O[C@](C)(CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000059588274 291136856 /nfs/dbraw/zinc/13/68/56/291136856.db2.gz AFCSUOXCXZGHKG-MCMMXHMISA-N 0 0 386.444 4.108 1 30 biogenic,in-vitro GIEFRN COc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)cc1OC ZINC000101653939 291137715 /nfs/dbraw/zinc/13/77/15/291137715.db2.gz MXGYVBOZRLQICP-VUSYVUDMSA-N 0 0 382.412 4.156 1 30 biogenic,in-vitro GIEFRN C=C1C(=O)O[C@@H]2[C@H]1C[C@H]1O[C@]1(C)CC/C=C(\C)CCC[C@H](C)[C@H]2OC(C)=O ZINC000017198057 209191522 /nfs/dbraw/zinc/19/15/22/209191522.db2.gz KSMMWIWWLQEPOL-OFHJXLIGSA-N 0 0 376.493 4.110 1 30 GIEFRN C=C1C(=O)O[C@H]2C[C@H]1[C@@H](OC(C)=O)C/C(C)=C\CC/C(C)=C\CC[C@]2(C)O ZINC000169340814 209185555 /nfs/dbraw/zinc/18/55/55/209185555.db2.gz WMGWWFHPPNGBBT-QFRAOWRUSA-N 0 0 376.493 4.014 1 30 GIEFRN CCc1nc(N)nc(N)c1C#C[C@@H](C)c1ccc(-c2ccc(F)cc2)cc1OC ZINC000169308644 209183739 /nfs/dbraw/zinc/18/37/39/209183739.db2.gz LBMJWZBTYOBSNN-CQSZACIVSA-N 0 0 390.462 4.173 1 30 GIEFRN C=CCN(CC=C)C(=O)c1c(CC)nc2n1CCN2c1c(C)cc(C)cc1C ZINC000028332108 209180885 /nfs/dbraw/zinc/18/08/85/209180885.db2.gz BXWBQVPIJIGVCQ-UHFFFAOYSA-N 0 0 378.520 4.337 1 30 GIEFRN N#Cc1cn(Cc2ccccc2)c2ncc(C(=O)Nc3ccc(F)cc3F)cc12 ZINC000072323787 211090559 /nfs/dbraw/zinc/09/05/59/211090559.db2.gz XFEPLNOWXGHDFU-UHFFFAOYSA-N 0 0 388.377 4.487 2 30 GIEFRN C[C@@H]1CC[C@@H](C)N1/C(=N\O)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1 ZINC000072185507 211082825 /nfs/dbraw/zinc/08/28/25/211082825.db2.gz JATKCEUJYRAYHD-VWOWKFMWSA-N 0 0 383.345 4.439 1 30 GIEFRN CC(=O)C1=CC[C@@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccccc2C)C1 ZINC000072138414 211074111 /nfs/dbraw/zinc/07/41/11/211074111.db2.gz QVJKEVJLGYVHNC-IBGZPJMESA-N 0 0 389.904 4.300 3 30 GIEFRN CC1(C)CN(Cc2ccccc2)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1 ZINC000035322715 210679878 /nfs/dbraw/zinc/67/98/78/210679878.db2.gz SGVUYXVVBNOJLA-SFHVURJKSA-N 0 0 388.389 4.393 1 30 GIEFRN CCCCCCC/C=C1/C[C@@](CO)(COC(=O)CCc2ccccc2)OC1=O ZINC000034800517 210666870 /nfs/dbraw/zinc/66/68/70/210666870.db2.gz KSRUZPKVCODWOH-JPFXZVHCSA-N 0 0 388.504 4.127 1 30 GIEFRN CCC[C@@H]1S/C(=N\N=C/c2ccc(OC)cc2)N(Cc2ccccc2)C1=O ZINC000013142901 520895484 /nfs/dbraw/zinc/89/54/84/520895484.db2.gz WTXYTRDODISRJZ-KMSYZHFFSA-N 0 0 381.501 4.329 1 30 GIEFRN C=C1C[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(C)=O ZINC000306121672 526908884 /nfs/dbraw/zinc/90/88/84/526908884.db2.gz JTJUKIHKTIFJBL-WQCLFZALSA-N 0 0 386.532 4.367 2 30 GIEFRN C=C1C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(C)=O ZINC000306121670 526908963 /nfs/dbraw/zinc/90/89/63/526908963.db2.gz JTJUKIHKTIFJBL-LTYGGPAJSA-N 0 0 386.532 4.367 2 30 GIEFRN CC[C@H](C)/C=C(\C)C1=Cc2cc3c(c(O)c2[C@@H](OC)O1)C(=O)C(=O)C(OC)=C3 ZINC000013915778 560220987 /nfs/dbraw/zinc/22/09/87/560220987.db2.gz FBVTWLBYMYCVOT-XLCDLSQCSA-N 0 0 384.428 4.153 1 30 in-vitro GIEFRN CC1=CC(=O)[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 ZINC000005427028 574412532 /nfs/dbraw/zinc/41/25/32/574412532.db2.gz HIQLOIOGTRDMIW-NKXAJQEDSA-N 0 0 396.483 4.120 1 30 endogenous,in-man GIEFRN C[C@@H](C(=O)N(C)C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 ZINC000042966323 581097738 /nfs/dbraw/zinc/09/77/38/581097738.db2.gz VESPGKBHEWMFHD-ZDUSSCGKSA-N 0 0 376.287 4.348 1 30 GIEFRN CCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)CC)C(=O)C2=CN1Cc1ccccc1 ZINC000013816969 210092339 /nfs/dbraw/zinc/09/23/39/210092339.db2.gz PCUFYBTVHKXEED-XMMPIXPASA-N 0 0 393.483 4.250 3 30 GIEFRN CCCCC1=CC2=CC(=O)[C@](C)(OC(=O)CC)C(=O)C2=CN1C1CCCCC1 ZINC000013817031 210092870 /nfs/dbraw/zinc/09/28/70/210092870.db2.gz QWCMRRWCIKHTIN-QHCPKHFHSA-N 0 0 385.504 4.383 3 30 GIEFRN N#CCCC1(CCC#N)CCCCCCC(CCC#N)(CCC#N)[C@@H](O)[C@@H]1O ZINC000005566817 209602885 /nfs/dbraw/zinc/60/28/85/209602885.db2.gz MTTUERYEXXCQBJ-PMACEKPBSA-N 0 0 384.524 4.250 1 30 GIEFRN C=C(C)[C@H]1Cc2c(ccc3c2O[C@H]2CCc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 ZINC000095486010 291135068 /nfs/dbraw/zinc/13/50/68/291135068.db2.gz MGMLAUOOTBJKRK-JQVVWYNYSA-N 0 0 392.451 4.257 1 30 biogenic,in-vitro GIEFRN CCc1nc(N)nc(N)c1C#C[C@H](C)c1ccc(-c2ccc(C)cc2)cc1OC ZINC000169307129 209184856 /nfs/dbraw/zinc/18/48/56/209184856.db2.gz HJJQQSDJQRBMDD-INIZCTEOSA-N 0 0 386.499 4.343 1 30 GIEFRN C#CCN1c2ccc(Cl)cc2[C@]2(c3ccccc3)N(CC1=O)C2(Cl)Cl ZINC000031851222 209179937 /nfs/dbraw/zinc/17/99/37/209179937.db2.gz DRVAPCONZJRVLU-VEXWJQHLSA-N 0 0 391.685 4.010 1 30 GIEFRN C=CCCCCCCCCCO[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1 ZINC000031871053 209179844 /nfs/dbraw/zinc/17/98/44/209179844.db2.gz WJFWWTCVEIIYIF-HBMCJLEFSA-N 0 0 382.497 4.086 1 30 GIEFRN C#CCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCCC3 ZINC000028949108 209179428 /nfs/dbraw/zinc/17/94/28/209179428.db2.gz RWULSNMAAOVIFQ-UHFFFAOYSA-N 0 0 396.537 4.450 1 30 GIEFRN C=CCc1c(=O)c2ccccc2[nH]c1C(=O)NCC12CC3CC(CC(C3)C1)C2 ZINC000045301396 212043039 /nfs/dbraw/zinc/04/30/39/212043039.db2.gz TYEGMNBCGNJPQV-UHFFFAOYSA-N 0 0 376.500 4.203 1 30 GIEFRN C=CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)[C@H](CO)[C@H]4O ZINC000040862450 212043119 /nfs/dbraw/zinc/04/31/19/212043119.db2.gz PMEVVLXJAKIKRP-QLSAUNAQSA-N 0 0 390.564 4.098 1 30 GIEFRN C#CCCCn1c(Sc2ccc(Cl)cc2Cl)nc2c1ncnc2N ZINC000013642755 209164848 /nfs/dbraw/zinc/16/48/48/209164848.db2.gz KNFKPQJGTFXNMB-UHFFFAOYSA-N 0 0 378.288 4.280 1 30 GIEFRN CC(=O)S[C@H]1CC(=O)C=C2CC[C@H]3[C@@H]4CCC(=O)O[C@@]4(C)CC[C@@H]3[C@@]21C ZINC000169354434 211638312 /nfs/dbraw/zinc/63/83/12/211638312.db2.gz LKDYVUDIVKQQJE-JPRZGNOKSA-N 0 0 376.518 4.072 1 30 GIEFRN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)ccc1OC ZINC000101834811 211405258 /nfs/dbraw/zinc/40/52/58/211405258.db2.gz BBYRIVDZEPWWFW-XXBRTLJISA-N 0 0 385.460 4.465 1 30 GIEFRN O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)c1c(=O)oc3ccccc3c1O2 ZINC000103214875 211424078 /nfs/dbraw/zinc/42/40/78/211424078.db2.gz PFUKOIQCPWDUSH-GOSISDBHSA-N 0 0 389.363 4.233 1 30 GIEFRN N#CCOc1ccccc1-c1ccc(-c2nc3cc[nH]cc-3c(=O)c2C#N)cc1 ZINC000073310296 211127840 /nfs/dbraw/zinc/12/78/40/211127840.db2.gz LCRSGOMGZKBIGH-UHFFFAOYSA-N 0 0 378.391 4.443 1 30 GIEFRN N#C[C@@H](c1ccccn1)c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O ZINC000073417900 211127874 /nfs/dbraw/zinc/12/78/74/211127874.db2.gz PKZXDMBNMLLEDH-SFHVURJKSA-N 0 0 386.842 4.149 1 30 GIEFRN N#C[C@H](c1cccnc1)c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O ZINC000073409460 211127560 /nfs/dbraw/zinc/12/75/60/211127560.db2.gz VMIOHGAYYPWESB-LJQANCHMSA-N 0 0 386.842 4.149 1 30 GIEFRN CC(C)CCc1c(OCCCCCCCC(=O)NO)ccc2c1OC(=O)CC2 ZINC000072180712 211081189 /nfs/dbraw/zinc/08/11/89/211081189.db2.gz LPGGITSJGVLBNZ-UHFFFAOYSA-N 0 0 391.508 4.352 1 30 GIEFRN CCCC(=O)O[C@H](CC=C(C)C)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O ZINC000072179648 211081248 /nfs/dbraw/zinc/08/12/48/211081248.db2.gz WCIJGIYUAWYJRC-QGZVFWFLSA-N 0 0 386.444 4.380 1 30 GIEFRN O=C1CCCC2=C1[C@@H](c1cccc(F)c1)N=C(Nc1nc3ccccc3o1)N2 ZINC000066114509 211002889 /nfs/dbraw/zinc/00/28/89/211002889.db2.gz ORSZHPCKHKEJEW-LJQANCHMSA-N 0 0 376.391 4.086 1 30 GIEFRN CC[C@H]1OCC(=O)C2=C1NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Cl)c1 ZINC000040575329 210789321 /nfs/dbraw/zinc/78/93/21/210789321.db2.gz SMDSYGOZDYUQGQ-HZPDHXFCSA-N 0 0 394.254 4.006 1 30 GIEFRN CC1=C([C@H](C)c2cccc(Oc3ccccc3)c2)O[C@@H]2/C(=N/O)CCN2C1=O ZINC000038267677 210754124 /nfs/dbraw/zinc/75/41/24/210754124.db2.gz FCRGQYVKIZANDE-JVIBOHDASA-N 0 0 378.428 4.275 1 30 GIEFRN C=C(C)CCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C ZINC000036382000 221856063 /nfs/dbraw/zinc/85/60/63/221856063.db2.gz CQVJKMGUCGAFSU-INIZCTEOSA-N 0 0 382.382 4.185 1 30 GIEFRN CC[C@@H](C)/C=C(\C)C1=Cc2cc3c(c(O)c2[C@H](OC)O1)C(=O)C(=O)C(OC)=C3 ZINC000003973955 560191893 /nfs/dbraw/zinc/19/18/93/560191893.db2.gz FBVTWLBYMYCVOT-NVHXLNJBSA-N 0 0 384.428 4.153 1 30 in-vitro GIEFRN CC/C=C/CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000013740808 210087695 /nfs/dbraw/zinc/08/76/95/210087695.db2.gz UMQNOZZHHOMJRU-DUMMIQTOSA-N 0 0 384.428 4.028 1 30 GIEFRN N#Cc1c2sc3ccc(C(F)(F)F)cc3n2c(=O)c2cc([N+](=O)[O-])ccc12 ZINC000001861468 209341105 /nfs/dbraw/zinc/34/11/05/209341105.db2.gz SXFYPFFQFJKEKK-UHFFFAOYSA-N 0 0 389.314 4.466 1 30 GIEFRN N#CC1(C#N)[C@@H](c2ccccc2)C=C[C@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N ZINC000001652587 209335943 /nfs/dbraw/zinc/33/59/43/209335943.db2.gz YXRGKTJRPQYRIH-WOJBJXKFSA-N 0 0 379.379 4.099 1 30 GIEFRN C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H](O)/C(C)=C\C/C=C(/C)CC[C@@H]2OC(C)=O ZINC000169292866 209185064 /nfs/dbraw/zinc/18/50/64/209185064.db2.gz FYHZAJMWZNMCLN-DZFKUVCGSA-N 0 0 376.493 4.014 1 30 GIEFRN C=CCOc1c(CC=C)cc2c3c1-c1cc4c(cc1C[C@@H]3N(C)CC2)OCO4 ZINC000169307290 209184888 /nfs/dbraw/zinc/18/48/88/209184888.db2.gz LXABRVCQLSZPSR-IBGZPJMESA-N 0 0 375.468 4.461 1 30 GIEFRN COc1cc([C@H](C)C#Cc2c(C)nc(N)nc2N)ccc1-c1c(C)cccc1C ZINC000040863631 212042566 /nfs/dbraw/zinc/04/25/66/212042566.db2.gz NUZPENCTXJLJCY-CQSZACIVSA-N 0 0 386.499 4.397 1 30 GIEFRN C=C(C)C(=O)Nc1cc2c(cn1)ncnc2Nc1cccc(Br)c1 ZINC000013861815 209166935 /nfs/dbraw/zinc/16/69/35/209166935.db2.gz UGKRCKRGEISAKC-UHFFFAOYSA-N 0 0 384.237 4.046 1 30 GIEFRN C#CCN1c2ccccc2[C@]2(O[C@H](COc3ccccc3)CC3=C2CCC3)C1=O ZINC000066113827 209135276 /nfs/dbraw/zinc/13/52/76/209135276.db2.gz KKWYAOFFMJWOCR-CPJSRVTESA-N 0 0 385.463 4.210 1 30 GIEFRN CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@H]1n1cc(C2CCCCC2)nn1 ZINC000096904726 211350956 /nfs/dbraw/zinc/35/09/56/211350956.db2.gz DNRCXULLPXOXGG-OAQYLSRUSA-N 0 0 377.444 4.009 1 30 GIEFRN CCCCCCCCC[S@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O ZINC000095586923 211280946 /nfs/dbraw/zinc/28/09/46/211280946.db2.gz MNZOPXDGYDHISA-HHHXNRCGSA-N 0 0 392.517 4.466 1 30 GIEFRN CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc(N)cc1 ZINC000095586595 211279711 /nfs/dbraw/zinc/27/97/11/211279711.db2.gz ZNAMHDMQWDCUDZ-FYYLOGMGSA-N 0 0 392.584 4.480 1 30 GIEFRN CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)[C@H](C=O)[C@H]4O ZINC000084690108 211174703 /nfs/dbraw/zinc/17/47/03/211174703.db2.gz LOMDHZQQPZAHHB-FDSZRRAQSA-N 0 0 376.537 4.138 1 30 GIEFRN CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)[C@@H](O)/C4=N\O ZINC000084690107 211174150 /nfs/dbraw/zinc/17/41/50/211174150.db2.gz VNLBBQPJQHPEGZ-GDGHIXAXSA-N 0 0 377.525 4.154 1 30 GIEFRN N#Cc1ccc(-n2c3ccccc3n(Cc3cccnc3)c2=O)cc1C(F)(F)F ZINC000084617040 211171474 /nfs/dbraw/zinc/17/14/74/211171474.db2.gz SYZJDPJWRVIHDM-UHFFFAOYSA-N 0 0 394.356 4.126 1 30 GIEFRN N#Cc1ccc(-n2c3cccnc3n(Cc3ccccc3)c2=O)cc1C(F)(F)F ZINC000084618762 211170353 /nfs/dbraw/zinc/17/03/53/211170353.db2.gz MDQIWYYSDIRWJE-UHFFFAOYSA-N 0 0 394.356 4.126 1 30 GIEFRN CC(C)CCc1c(OCCCCCCC(=O)NO)ccc2ccc(=O)oc21 ZINC000072179477 211081644 /nfs/dbraw/zinc/08/16/44/211081644.db2.gz KEVRYVQWWIUOTN-UHFFFAOYSA-N 0 0 375.465 4.216 1 30 GIEFRN CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1Nc1cccc(Br)c1 ZINC000028870979 210536332 /nfs/dbraw/zinc/53/63/32/210536332.db2.gz PFHAEVXPNYSBLT-LJQANCHMSA-N 0 0 398.256 4.215 1 30 GIEFRN O=C(/C(=C/c1ccccc1)n1cncn1)c1ccc(F)cc1N1CCCCC1 ZINC000103237257 136190910 /nfs/dbraw/zinc/19/09/10/136190910.db2.gz GFCCCDYCMMEETL-BKUYFWCQSA-N 0 0 376.435 4.289 1 30 GIEFRN CC(=O)C1=CC[C@@H](c2cccc(Cl)c2)N(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000072101981 222205635 /nfs/dbraw/zinc/20/56/35/222205635.db2.gz GRRQIMXIAJTYFN-FQEVSTJZSA-N 0 0 389.904 4.300 3 30 GIEFRN CC(=O)C1=CC[C@H](c2ccccc2Cl)N(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000072104261 222206226 /nfs/dbraw/zinc/20/62/26/222206226.db2.gz UKYJPMZAMNAESY-HXUWFJFHSA-N 0 0 389.904 4.300 3 30 GIEFRN CCCCCCCCc1ccc(CC[C@]([NH3+])(CO)CCC[P@@](=O)([O-])O)cc1 ZINC000014163168 210105422 /nfs/dbraw/zinc/10/54/22/210105422.db2.gz PQADYNLAFBSVRI-NRFANRHFSA-N 0 0 399.512 4.170 1 30 GIEFRN CCCCCCCCCCc1cc2cn([C@H]3CC[C@@H](CO)O3)c(=O)nc2o1 ZINC000014141016 210105538 /nfs/dbraw/zinc/10/55/38/210105538.db2.gz PCHKZDPUDNZFHP-RBUKOAKNSA-N 0 0 376.497 4.343 1 30 GIEFRN CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2n1 ZINC000013678277 210078495 /nfs/dbraw/zinc/07/84/95/210078495.db2.gz AWOOMIRCBITDFK-UHFFFAOYSA-N 0 0 390.393 4.441 1 30 GIEFRN CC[C@@]1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(Cl)c2)C1=O ZINC000013559371 210067496 /nfs/dbraw/zinc/06/74/96/210067496.db2.gz BEVQOYNWYZWLQB-HXUWFJFHSA-N 0 0 390.888 4.380 1 30 GIEFRN CC1=C(CC(=O)N(C)O)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 ZINC000013294386 210056617 /nfs/dbraw/zinc/05/66/17/210056617.db2.gz VMZZQBZRUKKLQF-NZVOUSKQSA-N 0 0 385.460 4.129 1 30 GIEFRN Clc1ccc(Sc2oc(/C=N\n3cnnc3)cc2Br)cc1 ZINC000001105538 209301746 /nfs/dbraw/zinc/30/17/46/209301746.db2.gz DWIMQCUOPJELQO-FXBPXSCXSA-N 0 0 383.658 4.320 1 30 GIEFRN COC1=C(c2c[nH]c3ccccc32)C(=O)C(OC)=C(c2c[nH]c3ccccc32)C1=O ZINC000042851581 209194594 /nfs/dbraw/zinc/19/45/94/209194594.db2.gz IVPGMNQTDHNSBX-UHFFFAOYSA-N 0 0 398.418 4.216 1 30 GIEFRN C=C1C(=O)O[C@@H]2C[C@@H]1[C@@H](OC(C)=O)C/C(C)=C\CC/C(C)=C\CC[C@@]2(C)O ZINC000169301637 209184696 /nfs/dbraw/zinc/18/46/96/209184696.db2.gz WMGWWFHPPNGBBT-DPVUHBOLSA-N 0 0 376.493 4.014 1 30 GIEFRN O=C(C1CCC(F)(F)CC1)N1CCc2nc(C#Cc3ccccc3)sc2C1 ZINC000096272960 212074351 /nfs/dbraw/zinc/07/43/51/212074351.db2.gz LVFFDIKQDLNPRW-UHFFFAOYSA-N 0 0 386.467 4.253 1 30 GIEFRN C=C(C)CNc1ncnc2sc3c(ncn(-c4ccc(Cl)cc4)c3=O)c21 ZINC000071294802 212056315 /nfs/dbraw/zinc/05/63/15/212056315.db2.gz BBGSZCOCMWDNJV-UHFFFAOYSA-N 0 0 383.864 4.032 1 30 GIEFRN COc1cc(-c2c(C)cccc2C)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 ZINC000040860441 212042024 /nfs/dbraw/zinc/04/20/24/212042024.db2.gz XZXVRKHUCSXVBM-AWEZNQCLSA-N 0 0 386.499 4.397 1 30 in-vivo GIEFRN COc1cc(-c2cc(C)cc(C)c2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 ZINC000045299453 212042436 /nfs/dbraw/zinc/04/24/36/212042436.db2.gz ATFDKOLABYIYCC-INIZCTEOSA-N 0 0 386.499 4.397 1 30 in-vivo GIEFRN C=CCOC(=O)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1 ZINC000013634558 209164073 /nfs/dbraw/zinc/16/40/73/209164073.db2.gz SEFGYUOWUVGJBJ-IRLDBZIGSA-N 0 0 386.488 4.252 3 30 GIEFRN COc1cc2sc3ccc(C#Cc4ccc(N)cc4)cc3c(=O)c2cc1OC ZINC000012477062 209163384 /nfs/dbraw/zinc/16/33/84/209163384.db2.gz QPNBICQUNGLKFI-UHFFFAOYSA-N 0 0 387.460 4.414 3 30 GIEFRN CC(=O)O/N=C1\c2ccccc2N\C1=C1/C(=O)Nc2cc(Cl)c(Cl)cc21 ZINC000100374911 211386600 /nfs/dbraw/zinc/38/66/00/211386600.db2.gz DMFMPEWLXMKYKK-TXNUIROASA-N 0 0 388.210 4.050 1 30 GIEFRN CCn1c2ccc(OC)cc2c(C#N)c1-c1ccc(NS(=O)(=O)C(C)C)cc1 ZINC000096908680 211350608 /nfs/dbraw/zinc/35/06/08/211350608.db2.gz JNPLRCVARJJGAY-UHFFFAOYSA-N 0 0 397.500 4.359 1 30 GIEFRN CCn1c(SCc2ccccc2)nc(-c2ccc(OC)cc2)c(C#N)c1=O ZINC000095592693 211280555 /nfs/dbraw/zinc/28/05/55/211280555.db2.gz PDCCJQKFHJOAPL-UHFFFAOYSA-N 0 0 377.469 4.103 1 30 GIEFRN CCOC(=O)C1=C(C)NC(=Cc2ccc(-c3ccccc3C(F)(F)F)o2)C1=O ZINC000095586617 211280349 /nfs/dbraw/zinc/28/03/49/211280349.db2.gz BGZJAFRUMGNEAX-XNTDXEJSSA-N 0 0 391.345 4.316 1 30 GIEFRN COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccccc1N(C)C ZINC000071332035 211046316 /nfs/dbraw/zinc/04/63/16/211046316.db2.gz VCMIUJZSDMZLCS-CMDGGOBGSA-N 0 0 376.250 4.125 1 30 GIEFRN CO/N=C1/c2c(F)c(-c3cccc4c(C)c[nH]c43)c(F)cc2NC(C)(C)[C@@H]1O ZINC000071318991 211045192 /nfs/dbraw/zinc/04/51/92/211045192.db2.gz IDOKWANEHDNOLY-CTDSJEBPSA-N 0 0 385.414 4.337 1 30 GIEFRN N#Cc1ccc(N2N=C(c3ccc4[nH]c(=O)oc4c3)C[C@H]2c2ccc(F)cc2)cc1 ZINC000058569266 210922017 /nfs/dbraw/zinc/92/20/17/210922017.db2.gz FXUCYRRIEXLTRF-NRFANRHFSA-N 0 0 398.397 4.488 1 30 GIEFRN COc1ccc(NN=C(c2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1 ZINC000040393286 210786236 /nfs/dbraw/zinc/78/62/36/210786236.db2.gz SVCDBBLRGHOXFK-UHFFFAOYSA-N 0 0 382.427 4.312 1 30 GIEFRN COC1C(=O)c2ccccc2C(=O)C1=CC(C)(C)COC(=O)c1ccccc1 ZINC000028391432 221675885 /nfs/dbraw/zinc/67/58/85/221675885.db2.gz ZSJDVZIHKXYQBX-UHFFFAOYSA-N 0 0 378.424 4.239 1 30 GIEFRN CC(C)(C)OC(=O)NC1CCN([C@H](c2ccc(C#N)cc2)c2cccnc2)CC1 ZINC000072102290 222205923 /nfs/dbraw/zinc/20/59/23/222205923.db2.gz OJOGEPPGWATWDE-OAQYLSRUSA-N 0 0 392.503 4.032 1 30 GIEFRN COC(=O)[C@@]1(OC(C)=O)C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)CCC[C@@](C)(C=O)[C@@H]1CC3 ZINC000100777068 571822996 /nfs/dbraw/zinc/82/29/96/571822996.db2.gz GBAYHCBQSSWKTG-BZLQYKELSA-N 0 0 390.520 4.073 1 30 endogenous,in-man GIEFRN CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1ccc(N)nc1 ZINC000085596502 291135943 /nfs/dbraw/zinc/13/59/43/291135943.db2.gz OQCRRAJDLVQUFQ-CMDGGOBGSA-N 0 0 396.487 4.091 1 30 biogenic,in-vitro GIEFRN CCCCCCCCCCCCCC[C@@H](OC(C)=O)[C@@]1(O)C(=O)C=C[C@@H]1O ZINC000095909278 291136431 /nfs/dbraw/zinc/13/64/31/291136431.db2.gz BZLYHECXGCSJJM-NNWRFLSQSA-N 0 0 382.541 4.240 1 30 biogenic,in-vitro GIEFRN CCc1nc(N)nc(N)c1C#C[C@H](C)c1ccc(-c2ccc(F)cc2)cc1OC ZINC000169308645 209185011 /nfs/dbraw/zinc/18/50/11/209185011.db2.gz LBMJWZBTYOBSNN-AWEZNQCLSA-N 0 0 390.462 4.173 1 30 GIEFRN C=CCNC(=S)Nc1ccc(-c2n[nH]c(=S)n2CCc2ccccc2)cc1 ZINC000029409819 209181216 /nfs/dbraw/zinc/18/12/16/209181216.db2.gz NIBWZASBWCADEX-UHFFFAOYSA-N 0 0 395.557 4.323 1 30 GIEFRN C=C1C(=O)O[C@H]2C[C@@H]1[C@H](OC(C)=O)C/C(C)=C/CC/C(C)=C\CC[C@@]2(C)O ZINC000195508877 212076209 /nfs/dbraw/zinc/07/62/09/212076209.db2.gz WMGWWFHPPNGBBT-SNSZZYRPSA-N 0 0 376.493 4.014 1 30 GIEFRN C=C(CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)[C@H](O)Cc1c(O)cc(C)c(C=O)c1O ZINC000066078010 212075737 /nfs/dbraw/zinc/07/57/37/212075737.db2.gz ASRCGMNGONCIBU-WSBRVHRESA-N 0 0 388.504 4.100 1 30 GIEFRN COc1ccc(-c2sc3cc4c(cc3c2C#Cc2cncn2C)OCO4)cc1 ZINC000061948087 212065015 /nfs/dbraw/zinc/06/50/15/212065015.db2.gz YKXQRCVZUOOZID-UHFFFAOYSA-N 0 0 388.448 4.439 3 30 GIEFRN C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H](O)/C(C)=C\C/C=C(/C)CC[C@@H]2OC(C)=O ZINC000040413419 212041202 /nfs/dbraw/zinc/04/12/02/212041202.db2.gz FYHZAJMWZNMCLN-XZIQCTLMSA-N 0 0 376.493 4.014 1 30 GIEFRN C=C(C)OC(=O)N1c2cc(Cl)ccc2NC(=O)[C@@]1(C#CC1CC1)C(F)(F)F ZINC000014943966 209166534 /nfs/dbraw/zinc/16/65/34/209166534.db2.gz SKJJFXHBYLVVKU-KRWDZBQOSA-N 0 0 398.768 4.483 1 30 GIEFRN COc1ccc(O[C@@H]2C=C[C@H](C#Cc3ccc(C(C)(C)C)cc3)O[C@@H]2CO)cc1 ZINC000013783138 209164658 /nfs/dbraw/zinc/16/46/58/209164658.db2.gz XDNWUNRAOAKWIA-QPTUXGOLSA-N 0 0 392.495 4.108 1 30 GIEFRN CCCC#CC(=O)Nc1cc2c(cn1)ncnc2Nc1ccc(F)c(Cl)c1 ZINC000013682423 209163519 /nfs/dbraw/zinc/16/35/19/209163519.db2.gz ISEHGRGNSOYPTL-UHFFFAOYSA-N 0 0 383.814 4.303 1 30 GIEFRN Cc1ccc(O[C@@H]2[C@H](O)CO[C@@H]2/C=C/C#Cc2ccc(C(C)(C)C)cc2)cc1 ZINC000007992596 209162239 /nfs/dbraw/zinc/16/22/39/209162239.db2.gz KGRHYZRZPIYURN-BHAKDVEZSA-N 0 0 376.496 4.408 1 30 GIEFRN Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2nc(C(F)(F)F)nc2n1 ZINC000098208311 211379554 /nfs/dbraw/zinc/37/95/54/211379554.db2.gz JEEOGRYTTNEULC-UHFFFAOYSA-N 0 0 397.229 4.492 1 30 in-vitro GIEFRN N#CCCN1CCC(n2c(CC3CCCC3)nc3cnc4[nH]ccc4c32)CC1 ZINC000095561796 211277170 /nfs/dbraw/zinc/27/71/70/211277170.db2.gz UBZUEMPLVWIZSF-UHFFFAOYSA-N 0 0 376.508 4.196 1 30 GIEFRN CS(=O)(=O)Oc1c2cc(C#N)ccn2c(-c2ccccc2)c1-c1ccccc1 ZINC000073162734 211125005 /nfs/dbraw/zinc/12/50/05/211125005.db2.gz GSVCQERZGWJNFM-UHFFFAOYSA-N 0 0 388.448 4.483 1 30 GIEFRN CC(=O)Nc1ccc2c(c1)[C@@H](NC(=S)Nc1cccc(C#N)c1)CC(C)(C)O2 ZINC000072175294 211082079 /nfs/dbraw/zinc/08/20/79/211082079.db2.gz IOJBNAGLOUCDFJ-SFHVURJKSA-N 0 0 394.500 4.105 1 30 GIEFRN CC1CCC(N/C(=N\O)c2ccc(Oc3ccc(-n4ccnc4)cc3)nc2)CC1 ZINC000072181188 211081273 /nfs/dbraw/zinc/08/12/73/211081273.db2.gz UXYKYSCDFHXCRK-UHFFFAOYSA-N 0 0 391.475 4.364 1 30 GIEFRN CCNC(=N[S@@](=O)c1sc2ccc(Cl)cc2c1C)N1C[C@H](CC)C=N1 ZINC000072122871 211072001 /nfs/dbraw/zinc/07/20/01/211072001.db2.gz CNUPCQMDXYIUDQ-XELLLNAOSA-N 0 0 396.969 4.179 1 30 GIEFRN COc1cc(/C=C2\Oc3ccc(C#Cc4ccc(O)cc4)cc3C2=O)cc(OC)c1 ZINC000061948133 210932363 /nfs/dbraw/zinc/93/23/63/210932363.db2.gz KBJSXLBQQHWEOV-OYKKKHCWSA-N 0 0 398.414 4.425 3 30 GIEFRN CCCOc1ccc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3ccccc35)cc2c1 ZINC000026171951 210491460 /nfs/dbraw/zinc/49/14/60/210491460.db2.gz HDBSCXUYSUMDTE-PUAOIOHZSA-N 0 0 398.462 4.451 1 30 GIEFRN COc1cc(NN=C2c3ccccc3C(=O)c3ccccc32)cc(OC)c1OC ZINC000072105550 222205631 /nfs/dbraw/zinc/20/56/31/222205631.db2.gz VVLZWXYKHOWRIR-UHFFFAOYSA-N 0 0 388.423 4.121 1 30 GIEFRN CC(=O)C1=CC[C@@H](c2ccccc2Cl)N(S(=O)(=O)c2ccc(C)cc2)C1 ZINC000072104262 222206083 /nfs/dbraw/zinc/20/60/83/222206083.db2.gz UKYJPMZAMNAESY-FQEVSTJZSA-N 0 0 389.904 4.300 3 30 GIEFRN CCC[C@H]1S/C(=N/N=C\c2ccc(OC)cc2)N(Cc2ccccc2)C1=O ZINC000033928530 521256426 /nfs/dbraw/zinc/25/64/26/521256426.db2.gz WTXYTRDODISRJZ-BZDNUPTCSA-N 0 0 381.501 4.329 1 30 GIEFRN CC[C@H](C)/C=C(\C)C1=Cc2cc3c(c(O)c2[C@H](OC)O1)C(=O)C(=O)C(OC)=C3 ZINC000013915779 560221030 /nfs/dbraw/zinc/22/10/30/560221030.db2.gz FBVTWLBYMYCVOT-XRIWHTSZSA-N 0 0 384.428 4.153 1 30 in-vitro GIEFRN CCC[C@H](CCCO)CCCC(=O)C=C(O)C=Cc1ccc(O)c(OC)c1 ZINC000085630820 291136435 /nfs/dbraw/zinc/13/64/35/291136435.db2.gz AWFPVUGTHPVYDT-JICACKBISA-N 0 0 376.493 4.301 1 30 biogenic,in-vitro GIEFRN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)ccc1OC ZINC000002063673 212263786 /nfs/dbraw/zinc/26/37/86/212263786.db2.gz BBYRIVDZEPWWFW-QWODIWHTSA-N 0 0 385.460 4.465 1 30 GIEFRN C[C@H]1SC2=NC3=C(c4ccccc4C3=O)[C@@H](c3ccc(Cl)cc3)N2C1=O ZINC000001626649 212251726 /nfs/dbraw/zinc/25/17/26/212251726.db2.gz VLCLINDDXGXGCB-BMLIUANNSA-N 0 0 380.856 4.322 1 30 GIEFRN C=C1C(=O)O[C@H]2C[C@@H]1[C@@H](OC(C)=O)C/C(C)=C\CC/C(C)=C\CC[C@@]2(C)O ZINC000169344604 212112652 /nfs/dbraw/zinc/11/26/52/212112652.db2.gz WMGWWFHPPNGBBT-XLQUWDFMSA-N 0 0 376.493 4.014 1 30 GIEFRN C=C1CC/C=C(\C)CC[C@H](/C(=C/C=C/C(C)(C)O)COC(C)=O)[C@H]1C(=O)OC ZINC000028965629 212110004 /nfs/dbraw/zinc/11/00/04/212110004.db2.gz QAAVINGBTKKGMU-MQQLYBRISA-N 0 0 390.520 4.285 1 30 GIEFRN C=C1C(=O)O[C@@H]2[C@H]1C[C@H]1O[C@]1(C)CC/C=C(/C)CCC[C@H](C)[C@H]2OC(C)=O ZINC000015161734 212099944 /nfs/dbraw/zinc/09/99/44/212099944.db2.gz KSMMWIWWLQEPOL-ANZFVHDISA-N 0 0 376.493 4.110 1 30 GIEFRN C#CCCCn1c(Sc2cc(Cl)ccc2Cl)nc2c1ncnc2N ZINC000013642759 212098041 /nfs/dbraw/zinc/09/80/41/212098041.db2.gz QGGASVLFFHJUTI-UHFFFAOYSA-N 0 0 378.288 4.280 1 30 GIEFRN COc1cc(C(=O)/C(C)=C/c2cc(F)c(OC)c(F)c2)cc(OC)c1OC ZINC000013607845 221277266 /nfs/dbraw/zinc/27/72/66/221277266.db2.gz MGLLAZHPNFGNFM-IZZDOVSWSA-N 0 0 378.371 4.285 1 30 GIEFRN O=C1CCCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(CCOC1=O)N2 ZINC000013579971 221274431 /nfs/dbraw/zinc/27/44/31/221274431.db2.gz IDXHVACBBSSVKI-OAHLLOKOSA-N 0 0 392.224 4.323 1 30 GIEFRN CCC/C=C/C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000013740807 221287240 /nfs/dbraw/zinc/28/72/40/221287240.db2.gz VYCHNOJGHOBLGU-IPLHWJFFSA-N 0 0 384.428 4.028 1 30 GIEFRN CCCCCCCCC#Cc1ccc2c(c1)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C ZINC000014096193 221298361 /nfs/dbraw/zinc/29/83/61/221298361.db2.gz KDIRIFZBLUSLJU-UPVQGACJSA-N 0 0 398.591 4.283 1 30 GIEFRN CC(=O)S[C@@H]1CC(=O)C=C2CC[C@@H]3[C@H](CC[C@]4(C)OC(=O)CC[C@@H]34)[C@]21C ZINC000017147104 221380052 /nfs/dbraw/zinc/38/00/52/221380052.db2.gz LKDYVUDIVKQQJE-YFWFAHHUSA-N 0 0 376.518 4.072 1 30 GIEFRN COc1ccc(/C(Cl)=C(\C=N/O)c2ccc(OC)c(OC)c2)cc1OC ZINC000017217309 221380811 /nfs/dbraw/zinc/38/08/11/221380811.db2.gz NHKNWQYJZGAGRG-RDEUSQHUSA-N 0 0 377.824 4.288 1 30 GIEFRN COc1ccc(Sc2c(C#N)[nH]c3cc(S(C)(=O)=O)ccc32)c(Cl)c1 ZINC000028347847 221676406 /nfs/dbraw/zinc/67/64/06/221676406.db2.gz VCZLGEIZUGWHAL-UHFFFAOYSA-N 0 0 392.889 4.256 1 30 GIEFRN COC(=O)c1ccc(Sc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)cc1 ZINC000028566917 221679676 /nfs/dbraw/zinc/67/96/76/221679676.db2.gz YTGGZUORAYDWQE-UHFFFAOYSA-N 0 0 386.436 4.012 1 30 GIEFRN COc1ccc(-n2c(SCC#N)nc3c(c2=O)[C@@H]2CCCCC[C@H]2S3)cc1 ZINC000028948943 221686609 /nfs/dbraw/zinc/68/66/09/221686609.db2.gz PFOJNWNAPBUPNV-HZPDHXFCSA-N 0 0 399.541 4.379 1 30 GIEFRN C=C1C(=O)O[C@H]2C[C@H]1[C@@H](OC(C)=O)C/C(C)=C/CC/C(C)=C\CC[C@]2(C)O ZINC000061942289 222063961 /nfs/dbraw/zinc/06/39/61/222063961.db2.gz WMGWWFHPPNGBBT-ACXOONDBSA-N 0 0 376.493 4.014 3 30 GIEFRN N#Cc1cccc(NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)c1 ZINC000064512093 222072392 /nfs/dbraw/zinc/07/23/92/222072392.db2.gz FPHGUHWTKIESEO-UHFFFAOYSA-N 0 0 378.819 4.066 1 30 GIEFRN C=CCc1cc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)ccc1O ZINC000071340390 222183514 /nfs/dbraw/zinc/18/35/14/222183514.db2.gz WDJBMBVBTXJZLZ-SOFGYWHQSA-N 0 0 389.245 4.494 1 30 GIEFRN Cc1cccc2cc(/C=N/NC(=S)Nc3ccc([N+](=O)[O-])cc3)c(Cl)nc12 ZINC000072109763 222206133 /nfs/dbraw/zinc/20/61/33/222206133.db2.gz IIGKLEDDJCPEAY-KEBDBYFISA-N 0 0 399.863 4.425 1 30 GIEFRN Fc1cccc(F)c1NC(=S)N/N=C/c1cc2ccccc2nc1Cl ZINC000072141121 222211496 /nfs/dbraw/zinc/21/14/96/222211496.db2.gz NZQLSFUJNZOQIR-ZVBGSRNCSA-N 0 0 376.819 4.487 1 30 GIEFRN N#Cc1cn(Cc2ccccc2)c2ncc(C(=O)NCCCc3ccccc3)cc12 ZINC000072323771 222225930 /nfs/dbraw/zinc/22/59/30/222225930.db2.gz KGPQAJWAQMJOEV-UHFFFAOYSA-N 0 0 394.478 4.319 2 30 GIEFRN CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)[C@H](/C=N/O)[C@H]4O ZINC000084690109 222321860 /nfs/dbraw/zinc/32/18/60/222321860.db2.gz TZLIMXQVAGTQJY-XFQUXIMPSA-N 0 0 391.552 4.400 1 30 GIEFRN COc1cccc(-n2cc(-c3ccccn3)cc(-c3ccccc3C#N)c2=O)c1 ZINC000095559469 222355084 /nfs/dbraw/zinc/35/50/84/222355084.db2.gz UYDWRKIMEHMHMK-UHFFFAOYSA-N 0 0 379.419 4.447 1 30 GIEFRN CC(C)=CC[C@](C)(OC(=O)CC(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000085510140 291135573 /nfs/dbraw/zinc/13/55/73/291135573.db2.gz IAAWDAYOAXNGPG-QFIPXVFZSA-N 0 0 386.444 4.108 1 30 biogenic,in-vitro GIEFRN C/C=C1/OC=C(c2c(OC)cc3oc(-c4ccccc4)cc(=O)c3c2OC)C1=O ZINC000095486329 291134624 /nfs/dbraw/zinc/13/46/24/291134624.db2.gz GGJHYKYSLATMIB-AYSLTRBKSA-N 0 0 390.391 4.321 1 30 biogenic,in-vitro GIEFRN O=C1C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccccc2)[C@H]1c1ccccc1 ZINC000001638913 212252089 /nfs/dbraw/zinc/25/20/89/212252089.db2.gz ITDOKIJCXVTKQR-LDVBQKTRSA-N 0 0 384.391 4.335 1 30 GIEFRN C=C1C(=O)O[C@H]2C[C@H]1[C@@H](OC(C)=O)C/C(C)=C\CC/C(C)=C\CC[C@]2(C)O ZINC000169340818 212112986 /nfs/dbraw/zinc/11/29/86/212112986.db2.gz WMGWWFHPPNGBBT-UGDURMHYSA-N 0 0 376.493 4.014 1 30 GIEFRN CCc1nc(N)nc(N)c1C#C[C@@H](C)c1ccc(-c2ccc(C)cc2)cc1OC ZINC000169307128 212113019 /nfs/dbraw/zinc/11/30/19/212113019.db2.gz HJJQQSDJQRBMDD-MRXNPFEDSA-N 0 0 386.499 4.343 1 30 GIEFRN O=C1Nc2c(ncn2Cc2ccccc2)[C@@H](C#CC2CC2)N1Cc1ccccc1 ZINC000027650900 212108085 /nfs/dbraw/zinc/10/80/85/212108085.db2.gz RPHUYLUIWJLRIP-OAQYLSRUSA-N 0 0 382.467 4.434 1 30 GIEFRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)OC)cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000027428071 212107731 /nfs/dbraw/zinc/10/77/31/212107731.db2.gz QIBVNQVSBBLQKG-ASPNNECTSA-N 0 0 396.527 4.388 1 30 GIEFRN C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)OC)cc5C[C@]4(C)[C@@H]3CC[C@@]21C ZINC000027428062 212107418 /nfs/dbraw/zinc/10/74/18/212107418.db2.gz QIBVNQVSBBLQKG-WDAZEDBQSA-N 0 0 396.527 4.388 1 30 GIEFRN C=CC(C)(C)c1[nH]c2c(cccc2CC=C(C)C)c1/C=C1\NC(=O)[C@H](C)NC1=O ZINC000028972514 212109777 /nfs/dbraw/zinc/10/97/77/212109777.db2.gz CVRBXJYAJQNPNW-CCNLRRDASA-N 0 0 391.515 4.116 1 30 GIEFRN O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)[C@H]1OCC1CC1 ZINC000006567424 212080590 /nfs/dbraw/zinc/08/05/90/212080590.db2.gz ZVQQKYKBCTUSBY-FUHWJXTLSA-N 0 0 383.797 4.301 1 30 GIEFRN COC(=O)c1ccc2c(c1)NC1=C(C(=O)CC(C)(C)C1)[C@H](c1ccncc1)N2 ZINC000004199513 220693506 /nfs/dbraw/zinc/69/35/06/220693506.db2.gz ULZUJTUWUGUISG-FQEVSTJZSA-N 0 0 377.444 4.090 3 30 GIEFRN C=CC[C@H]1C=C[C@@H](O/N=C\[C@@H](C)[C@@H](OCc2ccccc2)C(C)C)[C@@H](CO)O1 ZINC000008585496 221044699 /nfs/dbraw/zinc/04/46/99/221044699.db2.gz AJOILXIULYOGMB-HKDLGMNLSA-N 0 0 387.520 4.127 1 30 GIEFRN N#CCCn1nc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)oc1=S ZINC000013826719 221290462 /nfs/dbraw/zinc/29/04/62/221290462.db2.gz JMLKIELBGUYKNC-UHFFFAOYSA-N 0 0 382.401 4.273 1 30 GIEFRN CCCCCC/C=C1\C[C@@](CO)(COC(=O)CCCc2ccccc2)OC1=O ZINC000034800519 221805235 /nfs/dbraw/zinc/80/52/35/221805235.db2.gz KBLCHVJEKRYHIB-POEBIKTISA-N 0 0 388.504 4.127 1 30 GIEFRN CCCCCCCC/C=C1/C[C@](CO)(COC(=O)Cc2ccccc2)OC1=O ZINC000034800444 221805452 /nfs/dbraw/zinc/80/54/52/221805452.db2.gz NVDNKALVXGGYJL-CBIIRDDDSA-N 0 0 388.504 4.127 1 30 GIEFRN CC(=O)c1cccc(NC(=O)CSc2nc3cc(C)ccc3cc2C#N)c1 ZINC000035312015 221816139 /nfs/dbraw/zinc/81/61/39/221816139.db2.gz LFHCGEXQYHKVAU-UHFFFAOYSA-N 0 0 375.453 4.348 1 30 GIEFRN C[C@H]1CC[C@@H]2[C@@H]1C1=C(OC2(C)C)[C@@H]2OC(C)(C)[C@@H]3CC[C@H](C)[C@H]3[C@@H]2C(=O)C1=O ZINC000040895062 221933395 /nfs/dbraw/zinc/93/33/95/221933395.db2.gz NGUCRZKNYHHQIH-UTHSAYKLSA-N 0 0 386.532 4.319 1 30 GIEFRN CC(C)/N=C1\S/C(=C\c2ccc(OCCCO)cc2)C(=O)N1c1ccccc1 ZINC000049784629 222002247 /nfs/dbraw/zinc/00/22/47/222002247.db2.gz WBYAFZQOHLFETL-BLFRMDKKSA-N 0 0 396.512 4.333 1 30 GIEFRN CCCCCCCCCCCCC(=O)N/C=C\CCCC(=O)NCC(=O)OC ZINC000049872513 222003325 /nfs/dbraw/zinc/00/33/25/222003325.db2.gz SGVDIVNZJHSJCM-SDXDJHTJSA-N 0 0 396.572 4.387 1 30 GIEFRN CCOC(=O)C(C)(C)Oc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 ZINC000071333537 222183292 /nfs/dbraw/zinc/18/32/92/222183292.db2.gz PWSQVYHLVMATON-VZUCSPMQSA-N 0 0 382.412 4.032 1 30 GIEFRN Cc1nnc(-c2sc(N3CCOCC3)c(C#N)c2-c2ccc(Cl)cc2)o1 ZINC000084596328 222318362 /nfs/dbraw/zinc/31/83/62/222318362.db2.gz FPSKKYYRPCEYKR-UHFFFAOYSA-N 0 0 386.864 4.135 1 30 GIEFRN Cc1cccc(N(C)C[C@H]2CCC/C(=C\c3ccc(S(C)(=O)=O)cc3)C2=O)c1 ZINC000098084188 222454227 /nfs/dbraw/zinc/45/42/27/222454227.db2.gz XUSNNPRYIULRKR-ZWUNQBBJSA-N 0 0 397.540 4.288 1 30 GIEFRN Fc1cc(F)c(-c2c(F)nc3nccnc3c2NCC(F)(F)F)c(F)c1 ZINC000103170361 222490222 /nfs/dbraw/zinc/49/02/22/222490222.db2.gz LCGYJPGDVQNWDN-UHFFFAOYSA-N 0 0 376.235 4.222 1 30 GIEFRN CNC(=O)[C@@H](OC)c1ccccc1CO/N=C(/SC)c1ccc(Cl)cc1 ZINC000103194616 222491626 /nfs/dbraw/zinc/49/16/26/222491626.db2.gz SUSSTVCXHIDOFR-XENKUQMPSA-N 0 0 392.908 4.015 1 30 GIEFRN C=CC[C@@H]1C=C[C@@H](O/N=C/[C@H](C)[C@H](OCc2ccccc2)C(C)C)[C@@H](CO)O1 ZINC000195498854 222567648 /nfs/dbraw/zinc/56/76/48/222567648.db2.gz AJOILXIULYOGMB-QPIULIFUSA-N 0 0 387.520 4.127 1 30 GIEFRN C=C1COC(=O)[C@@]12C[C@]1(C)[C@H]([C@@H]2CC(=O)CC(C)C)[C@@H](OC(C)=O)CC[C@H]1C ZINC000095909720 291135053 /nfs/dbraw/zinc/13/50/53/291135053.db2.gz HUOCHTMOTHZYSC-FPEAWNEISA-N 0 0 390.520 4.095 1 30 biogenic,in-vitro GIEFRN CC1=C2CN(C(=O)OCC(C)C)CC[C@H]2C2=C(C(=O)c3ccccc3C2=O)[C@H]1C ZINC000001638070 212252281 /nfs/dbraw/zinc/25/22/81/212252281.db2.gz QFENZYCUJSYIED-JKSUJKDBSA-N 0 0 393.483 4.443 1 30 GIEFRN COc1ccc2c(-c3cc(OC)c(OC)c(OC)c3)cccc2c1C#CCCO ZINC000084604499 212150162 /nfs/dbraw/zinc/15/01/62/212150162.db2.gz OTRYECZYKXOPPJ-UHFFFAOYSA-N 0 0 392.451 4.275 1 30 GIEFRN C=CC[C@]12CCN(C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccccc3F)cc12 ZINC000084712150 212150225 /nfs/dbraw/zinc/15/02/25/212150225.db2.gz QPOYSYKHNGGRMM-RBBKRZOGSA-N 0 0 381.451 4.362 1 30 GIEFRN COc1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(C#N)c1)=N2 ZINC000101096088 212077388 /nfs/dbraw/zinc/07/73/88/212077388.db2.gz ZVSMESDSZFNDMJ-UHFFFAOYSA-N 0 0 391.430 4.430 1 30 GIEFRN CC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2cccc(Cl)c2)C1=O ZINC000013559400 221273013 /nfs/dbraw/zinc/27/30/13/221273013.db2.gz SYHZFNZBVORABZ-UHFFFAOYSA-N 0 0 394.851 4.129 1 30 GIEFRN CCCCC1=CC2=CC(=O)[C@](C)(OC(=O)CC)C(=O)C2=CN1Cc1ccccc1 ZINC000013816973 221290573 /nfs/dbraw/zinc/29/05/73/221290573.db2.gz PCUFYBTVHKXEED-DEOSSOPVSA-N 0 0 393.483 4.250 3 30 GIEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C)C2)[C@@H]1c1c(Cl)cccc1Cl ZINC000040953456 221935808 /nfs/dbraw/zinc/93/58/08/221935808.db2.gz QQQXAACGNHUCFY-YYSFKGJASA-N 0 0 380.271 4.380 1 30 GIEFRN CC(C)(C)O/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(F)c1 ZINC000058498661 222054882 /nfs/dbraw/zinc/05/48/82/222054882.db2.gz QVXUHUHSHAJDHY-AUEPDCJTSA-N 0 0 393.365 4.215 1 30 GIEFRN CN(C)c1ccc(/C=C2\Oc3ccc(C#Cc4cccc(N)c4)cc3C2=O)cc1 ZINC000061948101 222064481 /nfs/dbraw/zinc/06/44/81/222064481.db2.gz QALHXWCSDDJWRF-JLPGSUDCSA-N 0 0 380.447 4.351 3 30 GIEFRN O=C1CCCC2=C1[C@H](c1ccc(F)cc1)N=C(Nc1nc3ccccc3o1)N2 ZINC000066123702 222137209 /nfs/dbraw/zinc/13/72/09/222137209.db2.gz CPDQGUZIADZLMN-IBGZPJMESA-N 0 0 376.391 4.086 1 30 GIEFRN CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(OCCOCCF)cc2)cc1 ZINC000071315752 222179810 /nfs/dbraw/zinc/17/98/10/222179810.db2.gz FXHMYNASLVDCPX-YDWXAUTNSA-N 0 0 383.463 4.413 1 30 GIEFRN CCOc1ccc([C@@H]2CC=C(C(C)=O)CN2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000072139489 222211310 /nfs/dbraw/zinc/21/13/10/222211310.db2.gz CBSJVFGJYWQGGT-QFIPXVFZSA-N 0 0 399.512 4.045 3 30 GIEFRN CS[C@H]1C(c2ccc(F)cc2)=NN(C(=O)Nc2ccc(C#N)cc2)C1(C)C ZINC000084687370 222319002 /nfs/dbraw/zinc/31/90/02/222319002.db2.gz KRWPWLCZHSJGOJ-SFHVURJKSA-N 0 0 382.464 4.459 1 30 GIEFRN Cc1n[nH]c(=O)c2c1c1cc(Br)ccc1n2Cc1cccc(C#N)c1 ZINC000084739461 222320935 /nfs/dbraw/zinc/32/09/35/222320935.db2.gz MYWRGXOBTFOZAT-UHFFFAOYSA-N 0 0 393.244 4.281 1 30 GIEFRN COc1ccc(-c2cc(C(=O)NO)n(Cc3ccc(C(C)(C)C)cc3)n2)cc1 ZINC000169349128 222536320 /nfs/dbraw/zinc/53/63/20/222536320.db2.gz ODALYBTWWXLYHQ-UHFFFAOYSA-N 0 0 379.460 4.024 1 30 GIEFRN C=C1C(=O)O[C@H]2C[C@@H]1[C@H](OC(C)=O)C/C(C)=C\CC/C(C)=C\CC[C@]2(C)O ZINC000003978551 560192622 /nfs/dbraw/zinc/19/26/22/560192622.db2.gz WMGWWFHPPNGBBT-CLMXJSBKSA-N 0 0 376.493 4.014 1 30 in-vitro GIEFRN COc1ccc(/C=C/C(=O)c2c(O)cc(OC)c3c2OC(C)(C)C=C3)cc1OC ZINC000013398293 560216354 /nfs/dbraw/zinc/21/63/54/560216354.db2.gz MYVVQLOQHTYUSA-SOFGYWHQSA-N 0 0 396.439 4.498 1 30 biogenic,in-vitro GIEFRN CC1=CC(=O)[C@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 ZINC000005427044 574412520 /nfs/dbraw/zinc/41/25/20/574412520.db2.gz HIQLOIOGTRDMIW-MFHCRVQTSA-N 0 0 396.483 4.120 1 30 endogenous,in-man GIEFRN COc1ccc(NC2=NC[C@H](Cc3ccc(Br)cc3)S2)cc1 ZINC000000974837 212201501 /nfs/dbraw/zinc/20/15/01/212201501.db2.gz PEDWTSPDIWXPOU-INIZCTEOSA-N 0 0 377.307 4.393 3 30 GIEFRN C=C1C(=O)O[C@@H]2[C@H]1C[C@H]1O[C@]1(C)CC/C=C(/C)CCC[C@@H](C)[C@H]2OC(C)=O ZINC000169290326 212113241 /nfs/dbraw/zinc/11/32/41/212113241.db2.gz KSMMWIWWLQEPOL-MXTYTIIJSA-N 0 0 376.493 4.110 1 30 GIEFRN CN(C)c1ccc(C#Cc2ncnc(N(C)C)c2-c2ccc(Cl)cc2)cc1 ZINC000028646478 212109617 /nfs/dbraw/zinc/10/96/17/212109617.db2.gz ZLLBYUCAMSIGFF-UHFFFAOYSA-N 0 0 376.891 4.329 1 30 GIEFRN C#CCN1c2ccccc2[C@@]2(O[C@@H](COc3ccccc3)CC3=C2CCC3)C1=O ZINC000066113824 212076074 /nfs/dbraw/zinc/07/60/74/212076074.db2.gz KKWYAOFFMJWOCR-CJFMBICVSA-N 0 0 385.463 4.210 1 30 GIEFRN CCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)CC)C(=O)C2=CN1C1CCCCC1 ZINC000013817027 221290591 /nfs/dbraw/zinc/29/05/91/221290591.db2.gz QWCMRRWCIKHTIN-HSZRJFAPSA-N 0 0 385.504 4.383 3 30 GIEFRN CN(C)C(=N)Nc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ns1 ZINC000013727703 221285533 /nfs/dbraw/zinc/28/55/33/221285533.db2.gz KXLWSFHVIJCNCX-UHFFFAOYSA-N 0 0 375.542 4.014 1 30 GIEFRN CNC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C ZINC000028567967 221679977 /nfs/dbraw/zinc/67/99/77/221679977.db2.gz YFJCXXFMZOVKGR-UHFFFAOYSA-N 0 0 397.438 4.410 1 30 GIEFRN COc1cc(/C(=N\OC(C)=O)c2ccc3ccccc3c2)cc(OC)c1OC ZINC000040422533 221923905 /nfs/dbraw/zinc/92/39/05/221923905.db2.gz NXLTUMXRUVBGSK-LNVKXUELSA-N 0 0 379.412 4.181 1 30 GIEFRN CO/N=C1/c2c(F)c(-c3cccc4c(C)c[nH]c43)c(F)cc2NC(C)(C)[C@H]1O ZINC000071318990 222180451 /nfs/dbraw/zinc/18/04/51/222180451.db2.gz IDOKWANEHDNOLY-PJVCEZMGSA-N 0 0 385.414 4.337 1 30 GIEFRN COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@]4(OC(C)=O)C[C@]3(C/C4=N/O)CC[C@@H]12 ZINC000084460124 222315706 /nfs/dbraw/zinc/31/57/06/222315706.db2.gz VWFKUHYAMBBNFI-CBZOMXEYSA-N 0 0 391.508 4.088 1 30 GIEFRN COc1ccc(/C=N/NC(=S)Nc2nc3ccc(Cl)cc3s2)cc1 ZINC000103201216 222492930 /nfs/dbraw/zinc/49/29/30/222492930.db2.gz LAKWWBGUYVUKQT-GIJQJNRQSA-N 0 0 376.894 4.279 1 30 GIEFRN O=C1c2ccccc2C2=C1N=C1SCCC(=O)N1[C@@H]2c1ccccc1Cl ZINC000001626654 212252985 /nfs/dbraw/zinc/25/29/85/212252985.db2.gz RYSIDVORKGPAKT-GOSISDBHSA-N 0 0 380.856 4.324 1 30 GIEFRN C/C(=N\OC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)c1cnccn1 ZINC000001395073 212242246 /nfs/dbraw/zinc/24/22/46/212242246.db2.gz QKSCWBJGCHIALO-LSFURLLWSA-N 0 0 391.214 4.328 1 30 GIEFRN C=CC[C@@]12CCN(C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccc(F)cc3)cc12 ZINC000084712144 212149073 /nfs/dbraw/zinc/14/90/73/212149073.db2.gz STQVIMLEHJYATM-UNMCSNQZSA-N 0 0 381.451 4.362 1 30 GIEFRN COC(=O)/C=C(\C)C[C@@H](OC(C)=O)[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@@H]21 ZINC000032296814 212116378 /nfs/dbraw/zinc/11/63/78/212116378.db2.gz DFFCAAPJUPLECN-XOHWVXQESA-N 0 0 390.520 4.405 1 30 GIEFRN C=C1C(=O)O[C@@H]2[C@H]1C[C@H]1O[C@]1(C)CC/C=C(/C)CCC[C@@H](C)[C@@H]2OC(C)=O ZINC000169293297 212113646 /nfs/dbraw/zinc/11/36/46/212113646.db2.gz KSMMWIWWLQEPOL-XWIVTHNJSA-N 0 0 376.493 4.110 1 30 GIEFRN C=C1C(=O)O[C@H]2C[C@@H]1[C@H](OC(C)=O)C/C(C)=C\CC/C(C)=C\CC[C@@]2(C)O ZINC000008674064 212096684 /nfs/dbraw/zinc/09/66/84/212096684.db2.gz WMGWWFHPPNGBBT-HHBAMQEJSA-N 0 0 376.493 4.014 1 30 GIEFRN C=C1C[C@@](COc2ccc3c(C)c(C)c(=O)oc3c2C)(c2ccccc2)OC1=O ZINC000005957128 212081641 /nfs/dbraw/zinc/08/16/41/212081641.db2.gz BISHOPKZVHUCGR-XMMPIXPASA-N 0 0 390.435 4.496 1 30 GIEFRN O=C1CCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(CSCC1=O)N2 ZINC000013580008 221273953 /nfs/dbraw/zinc/27/39/53/221273953.db2.gz NIYSRNQNNDXDIU-HNNXBMFYSA-N 0 0 394.265 4.302 1 30 GIEFRN CN1C[C@H]2[C@@H]3CC[C@H](C(=O)NC(C)(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 ZINC000013737948 221287270 /nfs/dbraw/zinc/28/72/70/221287270.db2.gz FFRHRLXRJVZSBS-KCQAWASRSA-N 0 0 386.580 4.158 1 30 GIEFRN N=C1N(/N=C/c2ccccn2)/C(=N\c2ccccc2)C(=S)N1c1ccccc1 ZINC000017255856 221382098 /nfs/dbraw/zinc/38/20/98/221382098.db2.gz IWAGBPSMUGVYPU-BWEHRRTESA-N 0 0 384.468 4.230 1 30 GIEFRN COC(=O)c1ccc(Sc2nc(N)c(C#N)c(-c3cccs3)c2C#N)cc1 ZINC000035907433 221834885 /nfs/dbraw/zinc/83/48/85/221834885.db2.gz FHHMZMBLSOOCOT-UHFFFAOYSA-N 0 0 392.465 4.073 1 30 GIEFRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](C)C2)[C@H]1c1c(Cl)cccc1Cl ZINC000040953458 221934763 /nfs/dbraw/zinc/93/47/63/221934763.db2.gz QQQXAACGNHUCFY-DYBLOJMWSA-N 0 0 380.271 4.380 1 30 GIEFRN COc1ccccc1-c1sc2cc3c(cc2c1C#Cc1cncn1C)OCO3 ZINC000061948056 222063845 /nfs/dbraw/zinc/06/38/45/222063845.db2.gz JHFZIOXMCPUGLO-UHFFFAOYSA-N 0 0 388.448 4.439 3 30 GIEFRN C=C(C)CNc1ccnc2sc3c(ncn(-c4ccc(Cl)cc4)c3=O)c21 ZINC000071294324 222180975 /nfs/dbraw/zinc/18/09/75/222180975.db2.gz QWPXZEAFNZGUKP-UHFFFAOYSA-N 0 0 382.876 4.059 1 30 GIEFRN CC(=O)Nc1ccc2c(c1)[C@@H](NC(=S)Nc1ccc(C#N)cc1)CC(C)(C)O2 ZINC000072174790 222216308 /nfs/dbraw/zinc/21/63/08/222216308.db2.gz GOJZVHOYXORJSX-SFHVURJKSA-N 0 0 394.500 4.105 1 30 GIEFRN C[C@H](NC(=O)c1cnc2c(c1)c(C#N)cn2Cc1ccccc1)c1ccccc1 ZINC000072323760 222226650 /nfs/dbraw/zinc/22/66/50/222226650.db2.gz VEEZSYFDRKVLJV-KRWDZBQOSA-N 0 0 380.451 4.447 2 30 GIEFRN C/N=C1/S/C(=C/c2cc(C)n(-c3ccc(Cl)cc3F)c2C)C(=O)N1C ZINC000073369058 222271552 /nfs/dbraw/zinc/27/15/52/222271552.db2.gz HRLYAAABGFNEGU-KGJCRGFQSA-N 0 0 377.872 4.419 3 30 GIEFRN COc1cc(C(=O)C=CNc2ccc(OC(F)(F)F)cc2)cc(OC)c1OC ZINC000084672566 222319633 /nfs/dbraw/zinc/31/96/33/222319633.db2.gz WJCKFWKMYWHABY-HJWRWDBZSA-N 0 0 397.349 4.420 1 30 GIEFRN C/C(=N\NC(N)=S)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1 ZINC000084711545 222320869 /nfs/dbraw/zinc/32/08/69/222320869.db2.gz NCUGJHCGMOABJS-YDZHTSKRSA-N 0 0 381.505 4.359 1 30 GIEFRN O=C(/C=C/c1c2ccccc2cc2ccccc21)N[C@@H](C(=O)NO)c1ccccc1 ZINC000095556180 222355030 /nfs/dbraw/zinc/35/50/30/222355030.db2.gz UFCVJYSREUYUDT-DKUDOZJNSA-N 0 0 396.446 4.369 1 30 GIEFRN CCCCCCCCCCCCC#Cc1cn([C@H]2C=C[C@H](O)C2)c(=O)[nH]c1=O ZINC000095574373 222356059 /nfs/dbraw/zinc/35/60/59/222356059.db2.gz MIGMCVCWUIUFDA-SFTDATJTSA-N 0 0 386.536 4.061 1 30 GIEFRN Cn1c2cnc3ccc(-c4ccncc4)cc3c2n(-c2ccc(CC#N)cc2)c1=O ZINC000169354038 222536435 /nfs/dbraw/zinc/53/64/35/222536435.db2.gz KASLAAWFSLEMFN-UHFFFAOYSA-N 0 0 391.434 4.005 1 30 GIEFRN C=C1C(=O)O[C@H]2C[C@@H]1[C@H](OC(C)=O)C/C(C)=C\CC/C(C)=C\CC[C@@]2(C)O ZINC000195508879 222567244 /nfs/dbraw/zinc/56/72/44/222567244.db2.gz WMGWWFHPPNGBBT-BZHYRMTDSA-N 0 0 376.493 4.014 1 30 GIEFRN C=C1C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@@]1(O)C(C)=O ZINC000306121671 526908979 /nfs/dbraw/zinc/90/89/79/526908979.db2.gz JTJUKIHKTIFJBL-NNCNDFJQSA-N 0 0 386.532 4.367 2 30 GIEFRN O/N=C1\CCc2cc(-c3cn([C@@H]4CCC[C@H](O)C4)nc3-c3ccncc3)ccc21 ZINC000040430336 581096404 /nfs/dbraw/zinc/09/64/04/581096404.db2.gz JIGTUWSTWHIQQU-LFADMSOISA-N 0 0 388.471 4.213 1 30 GIEFRN C[C@@H](c1nnnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 ZINC000043063299 581097733 /nfs/dbraw/zinc/09/77/33/581097733.db2.gz QGWBVZWPJNPMJP-LBPRGKRZSA-N 0 0 387.274 4.156 1 30 GIEFRN COC(=O)/C=C(\C)CC[C@]1(C)[C@H]2CC(=O)C=C(C)[C@]2(C)C[C@@H](OC(C)=O)[C@H]1C ZINC000095909214 291137105 /nfs/dbraw/zinc/13/71/05/291137105.db2.gz GDQCRKMIILLWDW-XRXCJDGOSA-N 0 0 390.520 4.405 1 30 biogenic,in-vitro GIEFRN CC(=CCC/C(C)=C/C[C@@]1(O)Oc2cccc(C)c2C1=O)C(=O)C(=O)CC(C)C ZINC000014492202 212116819 /nfs/dbraw/zinc/11/68/19/212116819.db2.gz VVBKGKVVVDCESM-BFWYERAYSA-N 0 0 398.499 4.218 1 30 GIEFRN CCCC[C@@]1(O)CCCN(C(=O)c2ccc(C#Cc3ccc(OC)cc3)cc2)C1 ZINC000169305415 212112568 /nfs/dbraw/zinc/11/25/68/212112568.db2.gz YHEIJTMOCCIKQN-RUZDIDTESA-N 0 0 391.511 4.252 1 30 GIEFRN C=C(C)OC(=O)N1c2cc(Cl)ccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F ZINC000014943968 212100128 /nfs/dbraw/zinc/10/01/28/212100128.db2.gz SKJJFXHBYLVVKU-QGZVFWFLSA-N 0 0 398.768 4.483 1 30 GIEFRN Cc1ccc(O[C@@H]2[C@@H](/C=C/C#Cc3ccc(C(C)(C)C)cc3)OC[C@@H]2O)cc1 ZINC000007992599 212096423 /nfs/dbraw/zinc/09/64/23/212096423.db2.gz KGRHYZRZPIYURN-QMMHLIDKSA-N 0 0 376.496 4.408 1 30 GIEFRN COc1ccc(-c2nc(NC(=N)NC(C)C)sc2-c2ccc(OC)cc2)cc1 ZINC000013735787 221285281 /nfs/dbraw/zinc/28/52/81/221285281.db2.gz YPWUXRRNLWBXNY-UHFFFAOYSA-N 0 0 396.516 4.439 1 30 GIEFRN C=C(C)[C@H]1Cc2c(c(O)cc3oc4cc(O)c(CC=C(C)C)c(O)c4c(=O)c23)O1 ZINC000058591788 222054632 /nfs/dbraw/zinc/05/46/32/222054632.db2.gz SEGCUVJLNASWOR-MRXNPFEDSA-N 0 0 394.423 4.451 1 30 in-vivo GIEFRN CCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O ZINC000066252741 222138702 /nfs/dbraw/zinc/13/87/02/222138702.db2.gz QKLCHCHANPEOMK-MRXNPFEDSA-N 0 0 386.444 4.077 1 30 GIEFRN CC(=O)C1=CC[C@@H](c2ccc(C)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000095568423 222356528 /nfs/dbraw/zinc/35/65/28/222356528.db2.gz UFPDXEWMXDIYJZ-FQEVSTJZSA-N 0 0 389.904 4.300 3 30 GIEFRN CC(=O)Oc1ccc(/C=C/C(=O)CCc2cccc(Cl)c2)cc1OC(C)=O ZINC000096906499 222429652 /nfs/dbraw/zinc/42/96/52/222429652.db2.gz MBDJVHLTCCERMJ-JXMROGBWSA-N 0 0 386.831 4.406 1 30 GIEFRN CCOc1ccc(/C=N/OCC(=O)NC(c2ccccc2)c2ccccc2)cc1 ZINC000003341218 520854114 /nfs/dbraw/zinc/85/41/14/520854114.db2.gz JCFQVDWSMNUHEJ-KOEQRZSOSA-N 0 0 388.467 4.342 3 30 GIEFRN O=C1c2ccccc2C2=C1N=C1SCCC(=O)N1[C@@H]2c1ccc(Cl)cc1 ZINC000001626655 212252716 /nfs/dbraw/zinc/25/27/16/212252716.db2.gz PGLXSQXLORVPFN-GOSISDBHSA-N 0 0 380.856 4.324 1 30 GIEFRN C=Cc1cc(OCC(C)C)ccc1Oc1ncc(C#C[C@H](C)NC(C)=O)s1 ZINC000028821892 212109748 /nfs/dbraw/zinc/10/97/48/212109748.db2.gz UGPIRPXTHBVUDE-HNNXBMFYSA-N 0 0 384.501 4.489 1 30 GIEFRN CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2Cl)s1 ZINC000012339916 212096114 /nfs/dbraw/zinc/09/61/14/212096114.db2.gz YFLQCLAZJHGEMH-LBPRGKRZSA-N 0 0 378.881 4.252 1 30 GIEFRN CC1(C)OC(c2ccc(S(C)(=O)=O)cc2F)=C(c2cccc(Cl)c2)C1=O ZINC000013559396 221273265 /nfs/dbraw/zinc/27/32/65/221273265.db2.gz WQCDATHWKUGFRW-UHFFFAOYSA-N 0 0 394.851 4.129 1 30 GIEFRN CS(=O)(=O)c1ccc(C2=C(c3cccc(F)c3)C(=O)C3(CCCC3)O2)cc1 ZINC000013559383 221273330 /nfs/dbraw/zinc/27/33/30/221273330.db2.gz ZTKRIJHGXQFXOU-UHFFFAOYSA-N 0 0 386.444 4.010 1 30 GIEFRN COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]1CC[C@@]13C/C(=N\O)[C@@](OC(C)=O)(C1)CC[C@@H]32 ZINC000036387872 221857430 /nfs/dbraw/zinc/85/74/30/221857430.db2.gz VWFKUHYAMBBNFI-DHLXVUNHSA-N 0 0 391.508 4.088 1 30 GIEFRN C[C@H](c1nnnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 ZINC000043063303 221946986 /nfs/dbraw/zinc/94/69/86/221946986.db2.gz QGWBVZWPJNPMJP-GFCCVEGCSA-N 0 0 387.274 4.156 1 30 GIEFRN C#Cc1ccc(NC(=O)[C@@]2(C)CCN2C(=O)C2(c3ccccc3)CCCC2)cc1 ZINC000061907086 222063247 /nfs/dbraw/zinc/06/32/47/222063247.db2.gz NQAUPNRYOABXLW-XMMPIXPASA-N 0 0 386.495 4.109 3 30 GIEFRN CCCCN(CCC#N)C(=O)c1ccc2[nH]c(-c3n[nH]c4ccccc43)nc2c1 ZINC000063540320 222067233 /nfs/dbraw/zinc/06/72/33/222067233.db2.gz JJGSOVIZOMZMCS-UHFFFAOYSA-N 0 0 386.459 4.262 1 30 GIEFRN C=CCn1c(-c2cc3c(cc2C=C)OCO3)cc2ccc(OC)c(OC)c2c1=O ZINC000072114150 222206813 /nfs/dbraw/zinc/20/68/13/222206813.db2.gz UBQWHAGVHMXWGC-UHFFFAOYSA-N 0 0 391.423 4.243 1 30 GIEFRN CCOc1ccc([C@H]2CC=C(C(C)=O)CN2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000072139490 222210234 /nfs/dbraw/zinc/21/02/34/222210234.db2.gz CBSJVFGJYWQGGT-JOCHJYFZSA-N 0 0 399.512 4.045 3 30 GIEFRN COc1cc([C@@H](CC=C(C)C)OC(=O)C(C)C)c(OC)c2c1C(=O)C=CC2=O ZINC000072175232 222216357 /nfs/dbraw/zinc/21/63/57/222216357.db2.gz WNIDYMISCYOREQ-QGZVFWFLSA-N 0 0 386.444 4.236 1 30 GIEFRN N#Cc1ccc(-n2c(=O)n(Cc3ccccc3)c3cccnc32)cc1C(F)(F)F ZINC000084618760 222317836 /nfs/dbraw/zinc/31/78/36/222317836.db2.gz JZCZUGNSIGRBRB-UHFFFAOYSA-N 0 0 394.356 4.126 1 30 GIEFRN CCCCCCCCCCCCC#Cc1cn([C@@H]2C=C[C@H](O)C2)c(=O)[nH]c1=O ZINC000095574374 222356899 /nfs/dbraw/zinc/35/68/99/222356899.db2.gz MIGMCVCWUIUFDA-RTWAWAEBSA-N 0 0 386.536 4.061 1 30 GIEFRN CCCCCCc1cn([C@@H]2C3=C(OC2(C)C)C(=O)c2ccccc2C3=O)nn1 ZINC000096904276 222429426 /nfs/dbraw/zinc/42/94/26/222429426.db2.gz SJBRGTUWMZZBJW-OAQYLSRUSA-N 0 0 379.460 4.084 1 30 GIEFRN O=C1N=C(NN=Cc2cccs2)S[C@H]1Cc1ccc(Cl)c(Cl)c1 ZINC000013137016 527044785 /nfs/dbraw/zinc/04/47/85/527044785.db2.gz NOIBOMFSKISZPU-WUQDTEKSSA-N 0 0 384.313 4.219 1 30 GIEFRN O=C1C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1 ZINC000001638915 212252587 /nfs/dbraw/zinc/25/25/87/212252587.db2.gz ITDOKIJCXVTKQR-WOHXKIKESA-N 0 0 384.391 4.335 1 30 GIEFRN N#CC1(C#N)[C@H](c2ccccc2)C=C[C@@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N ZINC000001652586 212252483 /nfs/dbraw/zinc/25/24/83/212252483.db2.gz YXRGKTJRPQYRIH-PMACEKPBSA-N 0 0 379.379 4.099 1 30 GIEFRN N#C[C@@]12Cc3cc4c(cc3-c3cccc(c31)CCN2C(=O)c1ccccc1)OCO4 ZINC000001619791 212250746 /nfs/dbraw/zinc/25/07/46/212250746.db2.gz NJPGNZVFRXCVMC-VWLOTQADSA-N 0 0 394.430 4.056 1 30 GIEFRN CC(=O)Cn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c(C#N)c1=O ZINC000001608281 212250029 /nfs/dbraw/zinc/25/00/29/212250029.db2.gz PNZLIHAMJUZWIQ-UHFFFAOYSA-N 0 0 398.249 4.345 1 30 GIEFRN C=C1C(=O)O[C@@H]2C[C@@H]1[C@@H](OC(C)=O)C/C(C)=C/CC/C(C)=C\CC[C@@]2(C)O ZINC000169301635 212113451 /nfs/dbraw/zinc/11/34/51/212113451.db2.gz WMGWWFHPPNGBBT-YHLGPQPYSA-N 0 0 376.493 4.014 1 30 GIEFRN C=CCNC(=O)[C@H](CCCC)N(C(=O)c1cccnc1)[C@@H](C)c1ccccc1 ZINC000028952892 212110052 /nfs/dbraw/zinc/11/00/52/212110052.db2.gz CDCNYUHLEORRSW-RXVVDRJESA-N 0 0 379.504 4.146 1 30 GIEFRN C=CCNC(=O)[C@@](C)(C(C)C)N(C(=O)c1cccnc1)[C@@H](C)c1ccccc1 ZINC000028953343 212108679 /nfs/dbraw/zinc/10/86/79/212108679.db2.gz MFLDCXKKCZRFBU-FDDCHVKYSA-N 0 0 379.504 4.002 1 30 GIEFRN C=CCOC(=O)C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1 ZINC000012482633 212098226 /nfs/dbraw/zinc/09/82/26/212098226.db2.gz SEFGYUOWUVGJBJ-RBBKRZOGSA-N 0 0 386.488 4.252 3 30 GIEFRN O=C(c1ccccc1)N1c2ccccc2NC(=O)[C@@]1(C#CC1CC1)C(F)(F)F ZINC000014943986 212100091 /nfs/dbraw/zinc/10/00/91/212100091.db2.gz XTVGVJYZJSLBHQ-FQEVSTJZSA-N 0 0 384.357 4.000 1 30 GIEFRN CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(F)c(Cl)c2)C1=O ZINC000013559355 221273129 /nfs/dbraw/zinc/27/31/29/221273129.db2.gz GRKQGBMRQLAUGX-UHFFFAOYSA-N 0 0 394.851 4.129 1 30 GIEFRN CCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)CC)C(=O)C2=CN1c1ccccc1 ZINC000013817359 221290649 /nfs/dbraw/zinc/29/06/49/221290649.db2.gz CFIHYMXDIHOLKK-HSZRJFAPSA-N 0 0 379.456 4.255 3 30 GIEFRN CCCCC1=CC2=CC(=O)[C@](C)(OC(=O)CC)C(=O)C2=CN1c1ccccc1 ZINC000013817361 221290159 /nfs/dbraw/zinc/29/01/59/221290159.db2.gz CFIHYMXDIHOLKK-QHCPKHFHSA-N 0 0 379.456 4.255 3 30 GIEFRN CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000026403522 221639671 /nfs/dbraw/zinc/63/96/71/221639671.db2.gz WGXIPTXZHSOQQB-YCSQAVAASA-N 0 0 386.580 4.112 1 30 GIEFRN CCCCCC/C=C1/C[C@@](CO)(COC(=O)CCCc2ccccc2)OC1=O ZINC000034800521 221805392 /nfs/dbraw/zinc/80/53/92/221805392.db2.gz KBLCHVJEKRYHIB-QFXXMJIKSA-N 0 0 388.504 4.127 1 30 GIEFRN Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cnc(Cl)c(CO)c1 ZINC000038215152 221878548 /nfs/dbraw/zinc/87/85/48/221878548.db2.gz IZCIDCXQRIZGGM-UHFFFAOYSA-N 0 0 376.847 4.104 1 30 GIEFRN O=C1Nc2cc(Cl)c(Br)cc2/C1=C1/Nc2ccccc2/C1=N\O ZINC000064446983 222070199 /nfs/dbraw/zinc/07/01/99/222070199.db2.gz AYHJVVLHGMEXMJ-WQGZHNTLSA-N 0 0 390.624 4.070 1 30 GIEFRN O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)N=C(Nc1nc3ccccc3o1)N2 ZINC000066123701 222138139 /nfs/dbraw/zinc/13/81/39/222138139.db2.gz CPDQGUZIADZLMN-LJQANCHMSA-N 0 0 376.391 4.086 1 30 GIEFRN COc1cc(C(=O)c2cc(C#Cc3cccs3)sc2N)cc(OC)c1OC ZINC000071341668 222183567 /nfs/dbraw/zinc/18/35/67/222183567.db2.gz DRDFKNZPMZKDMG-UHFFFAOYSA-N 0 0 399.493 4.048 1 30 GIEFRN COc1ccc(Oc2nc(C)ccc2/C(=N/O)N2Cc3ccccc3C2)cc1 ZINC000072181034 222216409 /nfs/dbraw/zinc/21/64/09/222216409.db2.gz UYVWDLXDNYBUQK-FLFQWRMESA-N 0 0 375.428 4.343 1 30 GIEFRN O/N=C(/c1ccc(Oc2cc(Cl)ccc2Cl)nc1)N1CCSCC1 ZINC000072180799 222217323 /nfs/dbraw/zinc/21/73/23/222217323.db2.gz HJPCGPGUUCELMJ-SILNSSARSA-N 0 0 384.288 4.365 1 30 GIEFRN N#C[C@@H](c1cccnc1)c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O ZINC000073409455 222270631 /nfs/dbraw/zinc/27/06/31/222270631.db2.gz VMIOHGAYYPWESB-IBGZPJMESA-N 0 0 386.842 4.149 1 30 GIEFRN CC(=O)C1=CC[C@H](c2ccc(C)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000095568424 222356086 /nfs/dbraw/zinc/35/60/86/222356086.db2.gz UFPDXEWMXDIYJZ-HXUWFJFHSA-N 0 0 389.904 4.300 3 30 GIEFRN CNC(=O)[C@H](OC)c1ccccc1CO/N=C(\C)c1ccc(C(F)(F)F)cc1 ZINC000103176293 222490971 /nfs/dbraw/zinc/49/09/71/222490971.db2.gz VVVRJMOYSCZHAI-YBNTXHARSA-N 0 0 394.393 4.080 1 30 GIEFRN