smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1 2506410 KBRILSHUUGYBEV-AFUMVMLFSA-N 485.949 3.296 50 50 JGGA CCS(=O)(=O)N1CCC[C@@H](C(=O)N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)C1 13320815 ZHHTXIFYCOGZMQ-YMSFFTPVSA-N 470.570 3.341 50 50 JGGA COc1cc(Br)ccc1OCC(=O)N/N=C1\C(=O)Nc2c(Br)cc(C)cc21 15018539 GBXBNAFGMJPBOM-UHFFFAOYSA-N 497.143 3.380 50 50 JGGA O=C(N/N=C/c1cc(Br)cc(Br)c1O)[C@@H]1COc2ccccc2O1 1226346 PXIMVQZTUWUJJK-RJZHOQSWSA-N 456.090 3.207 50 50 JGGA Cc1cc(Cl)ccc1OCC(=O)N/N=C\C=N/NC(=O)COc1ccc(Cl)cc1C 100325529 MLJNIPRHIBNQGO-YLSUZJBISA-N 451.310 3.272 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc([N+](=O)[O-])cc3)cc2)cc1OC 2584724 URGRWNKHNJGQNT-AFUMVMLFSA-N 479.445 3.360 50 50 JGGA O=C(N/N=C/c1ccc(O)cc1O)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1 4260340 BAUKRVIFAYTSOJ-WYMPLXKRSA-N 497.305 3.201 50 50 JGGA COc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)cc1Br 19800729 QXDYPXSTRBILJZ-ZMOGYAJESA-N 479.806 3.379 50 50 JGGA O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1coc2ccc(Cl)cc2c1=O 2532023 AQEFSEVXEDVRDT-LIMNOBDPSA-N 462.687 3.089 50 50 JGGA NC(=O)[C@@H](n1nnnc1-c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 101011961 TWUDVKGAYBKKEB-MHZLTWQESA-O 464.489 3.318 50 50 JGGA COc1ccc(N(CC(=O)N/N=C/c2cccc(OC)c2)S(=O)(=O)c2ccccc2)cc1 2902009 QHZKPTYRFBTGRU-LFVJCYFKSA-N 453.520 3.049 50 50 JGGA O=C(N/N=C/c1coc2ccc(Cl)cc2c1=O)C(=O)Nc1nnc(-c2ccccc2)s1 25584347 YVJIVPRNVUWTRO-LSFURLLWSA-N 453.867 3.054 50 50 JGGA CC(C)[C@H](C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O 239174628 QIIDVOHFBZRLFU-RVHXCRBFSA-N 586.233 3.123 50 50 JGGA O=C1OC(=O)[C@@]23[C@@H]4[C@@H]5CC[C@@H](Br)[C@@H]5[C@@H]5[C@H]4[C@H]4[C@H]([C@@H]6CC[C@H](Br)[C@@H]6[C@@H]42)[C@]153 254800441 SUCSRMYAWNBEFQ-QLLYTARGSA-N 468.185 3.387 50 50 JGGA COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C(\C)c2cc(O)ccc2O)cc1OC 12378910 JQTMBCIGVZXINL-RMLRSCLLSA-N 475.501 3.426 50 50 JGGA COc1cc(/C=N/NC(=O)CNC(=O)c2ccc(F)cc2)ccc1OC(=O)c1ccc(C)cc1 2542524 HDAQQSSSKNZVFH-CCVNUDIWSA-N 463.465 3.242 50 50 JGGA O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1cccc(OC(=O)c2ccc3c(c2)OCO3)c1 1213705 PBCCGDNGEDHIQB-WYMPLXKRSA-N 463.402 3.072 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cccc(C)c3)cc2)cc1OC 2553501 RFQLUZCYMOFWKU-RWPZCVJISA-N 475.501 3.112 50 50 JGGA CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1 2520172 KDCYGMPOLZOPEU-MFKUBSTISA-N 475.461 3.335 50 50 JGGA CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](Cl)C4=CC(=O)C=C[C@]4(C)[C@]34O[C@@H]4C[C@@]12C 71769694 PCBVHODFLLFQHK-XPHUUYSSSA-N 490.980 3.275 50 50 JGGA CCOc1ccccc1N(CC(=O)N/N=C(\C)c1cccc(Br)c1)S(C)(=O)=O 13154194 WQMJYXMHRYAWRI-KGENOOAVSA-N 468.373 3.154 50 50 JGGA Cc1cc(NNC(=O)Nc2ccc(CNC(=O)c3ccc(Br)cc3)cc2)nc(=N)[nH]1 1875319949 ZNMMFNNVSDJJPF-UHFFFAOYSA-N 470.331 3.039 50 50 JGGA N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@]12C(=O)Nc1ccc(Br)cc12 4168112 IFXHMSJGHOIQPQ-CWKPULSASA-N 452.264 3.357 50 50 JGGA O=C1N[C@@]23C[C@H](Br)[C@H](Br)C[C@@]12C[C@@H](Br)[C@H](Br)C3 254721147 KPGFGUJLASAUPU-ZXQWSVGNSA-N 494.847 3.483 50 50 JGGA CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)[C@@]12C(=O)Nc1ccc(Br)cc12 850171 LGQQFRTXPYAZJH-JOCHJYFZSA-N 466.291 3.337 50 50 JGGA CCN(CC)C(=O)COc1ccc(/C=C(/C#N)C(=O)Nc2ccc3c(c2)OCCO3)cc1OC 20572764 FHMAOVZERACYQD-PDGQHHTCSA-N 465.506 3.259 50 50 JGGA CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1 67973907 YQZNKYXGZSVEHI-VXKWHMMOSA-N 498.426 3.270 50 50 JGGA investigational Cc1ccccc1C(=O)Oc1ccc(/C=N/NC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc1 4258730 NXFOKJRXICXFDI-AFUMVMLFSA-N 485.949 3.296 50 50 JGGA COc1cc(C(=O)NCC(=O)N/N=C/c2ccc(OCc3ccc(C)cc3)cc2)cc(OC)c1OC 4283313 GETKOTCHLYTWKK-WKULSOCRSA-N 491.544 3.480 50 50 JGGA CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C(N)=C(C#N)[C@H]2c1ccccc1F 685969 LUMYGMRQRSFRPZ-OAQYLSRUSA-N 466.538 3.414 50 50 JGGA COC(=O)c1ccc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 5344742 USRBCWVTOWEZRE-BUVRLJJBSA-N 451.504 3.346 50 50 JGGA O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)NNC(=O)c1cccs1 2857028 OFMDDPPHFVLXPO-UHFFFAOYSA-N 450.549 3.003 50 50 JGGA Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cc3ccccc3[nH]c2=O)c1 2520146 NSGNJGPBSLULFP-JFLMPSFJSA-N 467.485 3.178 50 50 JGGA CCOc1cc(/C=N/NC(=O)CNC(=O)c2ccccc2C)ccc1OC(=O)c1ccccc1 2542604 PGECAJDJTRJLFH-LQKURTRISA-N 459.502 3.493 50 50 JGGA CC1(C)[C@@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Br)[C@@H]2[S@@]1=O 196336044 MHQYJIDSSLKVOK-ISDFBMANSA-N 462.365 3.161 50 50 JGGA O=C(CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)OCC(=O)c1ccc(Br)cc1 239433143 XGUCYBSMXYOBLR-OOLZNYFQSA-N 592.078 3.343 50 50 JGGA CCOc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc(I)c1OCC 1143899 LPKFRSSSIAHTAA-OAHLLOKOSA-N 466.279 3.338 50 50 JGGA N#CC1=C(N)Oc2[nH]nc(-c3cccc([N+](=O)[O-])c3)c2[C@@H]1c1cccc(OC(=O)N2CCOCC2)c1 13403914 NFLFVSINLLQWKH-LJQANCHMSA-N 488.460 3.034 50 50 JGGA O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1cc(Br)cc(Br)c1O 1212724 TVXRLMBUEWLDBL-CNHKJKLMSA-N 473.077 3.355 50 50 JGGA Cc1cccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)c1 239415469 UNCGHKOJAIRPRK-XFAWMHGWSA-N 484.188 3.100 50 50 JGGA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCSSCCC(=O)O)cc1 1875388912 VIJQOFCPSHDFQY-UHFFFAOYSA-N 454.595 3.382 50 50 JGGA COc1cccc([C@H]2CC(=O)NC(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)=C2C#N)c1OC 12276881 ZVXSDZDDZVVICI-MRXNPFEDSA-N 468.491 3.323 50 50 JGGA CCOC(=O)c1ccc(N2C(=O)[C@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)cc1 226394544 ZMCAMQAZBWWFOZ-CRWXNKLISA-N 459.134 3.290 50 50 JGGA COc1cc([C@@H]2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccc4)c(=O)c32)cc(OC)c1OC 724055 QSVVYSCPOVHFOC-JOCHJYFZSA-N 459.502 3.449 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccccc3Cl)cc2)cc1OC 2553651 JUQJFNXEBVXSAQ-CCVNUDIWSA-N 495.919 3.457 50 50 JGGA CC(C)C[C@H](C(=O)OC(C)C)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br 239009542 AUHOSLFGHNGOHL-ZFPHAMITSA-N 479.209 3.131 50 50 JGGA CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(OC)cc2)ccc1OC(=O)c1ccccc1 2544268 ZRZQPWJLGDKCGB-WGOQTCKBSA-N 461.474 3.402 50 50 JGGA COC(=O)c1ccc(COc2ccccc2/C=N/NC(=O)CNC(=O)c2ccc(F)cc2)cc1 4355185 ZOYWHSDRHGJSOL-CCVNUDIWSA-N 463.465 3.071 50 50 JGGA O=C(NNC(=O)[C@H]1[C@@H](C(=O)O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl)c1ccco1 225635949 MKWHZFPIZWRBDA-PLSZNQMNSA-N 496.945 3.203 50 50 JGGA C[C@H](C(=O)Nc1ccc(I)cc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br 239309057 HEQHKAOHQZEJFX-LYZDCOGGSA-N 596.057 3.396 50 50 JGGA C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H](CC[C@H]4[C@@H]5C/C(=N\NC(N)=O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H]43)[C@]2(C)O)C1 252695058 UILOSARPFFZCST-KDCQWGPFSA-N 486.701 3.342 50 50 JGGA biogenic C[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O 239125148 JZSHMHJIFVMRNU-YAMWFFNZSA-N 547.627 3.232 50 50 JGGA COC(=O)[C@H]1C(=O)NC(SCC(=O)NC2CCCCC2)=C(C#N)[C@H]1c1ccc(Cl)cc1 2836930 RWEGTLVSBWOWJD-RTBURBONSA-N 461.971 3.260 50 50 JGGA CC(C)[Si]1(C(C)C)OC[C@@H]2O[C@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1 254301881 KPNSXQNKDQMBAW-NBYUQASBSA-N 485.730 3.040 50 50 JGGA COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OCC(=O)Nc1cc([N+](=O)[O-])ccc1C 4179013 BIAMZHAXESYMHG-DHRITJCHSA-N 463.450 3.088 50 50 JGGA CCOc1c(OC)cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc5c(c4)OCO5)c32)cc1OC 8855023 KUIKPGWPJGAAAT-LJQANCHMSA-N 462.462 3.439 50 50 JGGA CCn1c(SCC(=O)N/N=C/c2cc(OC)c(OC)cc2OC)nnc1-c1ccccc1 19800719 FYFBNIIZSABZCM-YDZHTSKRSA-N 455.540 3.233 50 50 JGGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(N(C)C)cc2)sc2c1CC[C@H](C)C2 2520266 MFFXINLCPNGPIG-KIQCMGJBSA-N 456.568 3.204 50 50 JGGA CC(C)(C)c1ccc(OCC(=O)NNC(=O)COc2ccc([N+](=O)[O-])cc2)c(Br)c1 2551964 ZSQIYLXORCVUDX-UHFFFAOYSA-N 480.315 3.260 50 50 JGGA N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@]12C(=O)Nc1ccc(Br)cc12 4168110 IFXHMSJGHOIQPQ-LADRHHBVSA-N 452.264 3.357 50 50 JGGA Cc1ccc(C(=O)[C@H](C)OC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1 239203242 RZZDHBZNOFPSHM-TYBRUUTISA-N 541.236 3.276 50 50 JGGA O=C(CNC(=O)c1ccccc1I)N/N=C/c1ccc(Cl)cc1Cl 2544447 BWLBDRIQLRSOKT-ODCIPOBUSA-N 476.101 3.478 50 50 JGGA Cc1cc(/C=N/NC(=O)C(=O)NCc2ccccn2)c(C)n1-c1cccc(Br)c1 6429439 OZBZJDUDNFTGMS-BRJLIKDPSA-N 454.328 3.018 50 50 JGGA Cc1cc(OCc2ccc(C(=O)NNC(=S)NCCCN3CCOCC3)cc2)ccc1Cl 16186479 VKYIZBYQGUEGOK-UHFFFAOYSA-N 477.030 3.059 50 50 JGGA CCOc1ccc(Br)c(/C=N/NC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)c1 4209749 NXINGGZZSVAUGN-SRZZPIQSSA-N 474.340 3.455 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccccc3OC)cc2OC)cc1 4259404 CPEOQUWZDYTISD-CVKSISIWSA-N 464.474 3.461 50 50 JGGA O=C(N/N=C/c1cc(Br)ccc1O)C(=O)Nc1ccccc1C(=O)NC1CCCCC1 4260893 IXTYRCWHZGDIJE-ZMOGYAJESA-N 487.354 3.306 50 50 JGGA COc1ccc([C@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)cc1Cn1cc([N+](=O)[O-])cn1 8817549 KGIPMWXGSUZMAL-FQEVSTJZSA-N 469.461 3.456 50 50 JGGA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NNC(=S)NCc4ccco4)c3N2)cc1 2794160 BOZHYJVKSIJHEF-IRXDYDNUSA-N 494.499 3.454 50 50 JGGA C=CCc1cccc(C=NNC(=O)[C@@H](NC(=O)c2ccccc2)c2nnc(O)c3ccccc23)c1O 252677858 ACTCENUMCMNYEF-QHCPKHFHSA-N 481.512 3.391 50 50 JGGA COc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@H](c2ccco2)C3)cc1OC(=O)N1CCOCC1 717448 RIOQOZJDLKYMQC-HJPURHCSSA-N 491.500 3.328 50 50 JGGA COc1ccc(/C=N/NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c(OC)c1 2899567 LQDUNHVIBFITTJ-PCLIKHOPSA-N 467.547 3.358 50 50 JGGA O=C1S/C(=C\c2ccc(OCc3ccc(B(O)O)cc3)cc2)C(=O)N1Cc1ccc(F)cc1 170132996 BRWUZCBSWABPMR-XKZIYDEJSA-N 463.295 3.321 50 50 JGGA in-vitro O=C(NNC(=O)C(=O)Nc1ccc(F)cc1)Nc1ccc(Br)cc1C(F)(F)F 2167802 SEKSRXOYASZHCN-UHFFFAOYSA-N 463.185 3.398 50 50 JGGA COc1ccc([C@@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1CN1CCN(c2ccc(F)cc2)CC1 9009590 RMRMZYPGKLMUFK-XMMPIXPASA-N 474.540 3.406 50 50 JGGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccc(Cl)c3)cc2)cc1 2532035 UAZDLVWSJDVMJO-MZJWZYIUSA-N 465.893 3.448 50 50 JGGA O=C(/C=C/c1ccccc1)N[C@@H](NC(=S)NNC(=O)c1ccccc1O)C(Cl)(Cl)Cl 3019065 IOYXHNMZRZOMKC-DVQDXYAYSA-N 487.796 3.027 50 50 JGGA COC(=O)c1ccc(COc2ccccc2/C=N/NC(=O)C(=O)Nc2ccc(OC)cc2)cc1 43190506 MDISNDAJRULGIU-CVKSISIWSA-N 461.474 3.150 50 50 JGGA CCS(=O)(=O)N1CCC[C@@H](C(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)C1 13320598 IWGFKNDQQOZVMU-PXMCARDJSA-N 452.580 3.201 50 50 JGGA [N-]=[N+]=NCCOCCOCCOCCSSCCOCCOCCOCCN=[N+]=[N-] 390835899 RTXZMZORLYBGQN-UHFFFAOYSA-N 468.602 3.088 50 50 JGGA in-vitro Cc1nc(N2CCOCC2)sc1C(=O)NNC(=O)c1cccc(-c2noc(CC(C)(C)C)n2)c1 2325776736 QNCWXFPYLBYJHL-UHFFFAOYSA-N 484.582 3.002 50 50 JGGA CCOc1cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc(I)c1OCC 1143902 LPKFRSSSIAHTAA-HNNXBMFYSA-N 466.279 3.338 50 50 JGGA CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccccc2OC)cc1 2520390 OJUWPWKXJATPKS-WGOQTCKBSA-N 460.490 3.435 50 50 JGGA CCc1c(C)sc(NC(=S)NNC(=O)[C@H](C)Oc2ccc(C)cc2[N+](=O)[O-])c1C(=O)OC 2857437 BJBDJYAOGGNOTE-NSHDSACASA-N 480.568 3.407 50 50 JGGA CC(C)[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br 239248043 XXXGUKWKJAIYRU-KCEBMORISA-N 541.236 3.215 50 50 JGGA N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)OC2)[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12 12376439 IAXLVAZSCKWZIE-NDEPHWFRSA-N 460.493 3.496 50 50 JGGA biogenic O=C(N/N=C1\C(=O)N(CN2CCCCCC2)c2ccc(Br)cc21)c1cccnc1 15745610 AREGDGXGSHSUGC-CLCOLTQESA-N 456.344 3.158 50 50 JGGA CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](Cl)C4=CC(=O)C=C[C@]4(C)[C@]34O[C@@H]4C[C@@]12C 71769695 PCBVHODFLLFQHK-WQCCFVRKSA-N 490.980 3.275 50 50 JGGA CC(C)(C)OC(=O)N1CCC(Oc2ccc(NC(=O)NN=c3ccc(C#N)c[nH]3)cc2)CC1 1875353594 ZCKJUILOEADHBY-UHFFFAOYSA-N 452.515 3.302 50 50 JGGA CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C(N)=C(C#N)[C@@H]2c1ccc([N+](=O)[O-])s1 12402314 BUYOEPIBQGKXGM-LJQANCHMSA-N 499.574 3.245 50 50 JGGA COC(=O)Oc1ccc(/C=N/NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1OC 2903576 DWZNHLGYSDZTPD-PCLIKHOPSA-N 497.529 3.186 50 50 JGGA COc1ccc(C(=O)Nc2ccc(/C(C)=N/NC(=O)c3c([N+](=O)[O-])c(C)nn3C)cc2)cc1 20294164 QMNCJCGQGVGQKZ-ZMOGYAJESA-N 450.455 3.052 50 50 JGGA Cc1ccc(C(=O)[C@H](C)OC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1 239203240 RZZDHBZNOFPSHM-BYETWEBZSA-N 541.236 3.276 50 50 JGGA COC(=O)c1c(NC(=S)NNC(=O)c2ccc(Br)o2)sc2c1CCCC2 20220662 MXWWHTCHYURRLP-UHFFFAOYSA-N 458.359 3.400 50 50 JGGA CCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccc(C)c3)cc2)cc1 2542933 RIQCWSDEEOVHPX-LQKURTRISA-N 459.502 3.493 50 50 JGGA C[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br 239125147 JZSHMHJIFVMRNU-PBDPTEOLSA-N 547.627 3.232 50 50 JGGA CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C(N)=C(C#N)[C@H]2c1ccc([N+](=O)[O-])cc1 2213109 VEQAEJTVIFUKHY-OAQYLSRUSA-N 493.545 3.183 50 50 JGGA O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 96307070 NOIJOTSFDNJCKP-FSJBWODESA-N 450.326 3.170 50 50 JGGA C[C@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br 239433976 YVRFYFHZZIZOIT-PBDPTEOLSA-N 592.078 3.341 50 50 JGGA CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C(N)=C(C#N)[C@H]2c1ccc([N+](=O)[O-])s1 12402313 BUYOEPIBQGKXGM-IBGZPJMESA-N 499.574 3.245 50 50 JGGA O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1cc(Br)c(O)c(Br)c1O 918889 HBSHKAHDQNUTED-NGYBGAFCSA-N 489.076 3.060 50 50 JGGA O=C(O)c1cc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)ccc1Cl 238997471 AIFPQPZOOAEVOZ-RFCWUQKJSA-N 477.536 3.321 50 50 JGGA COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)/C=C/c3ccccc3)c(OC)c2)cc1 2544226 JECHETKHFHDNGZ-LSVSHLMISA-N 473.485 3.411 50 50 JGGA CN(C)c1ccc(/C=N/NC(=O)c2ccc(C(=O)N/N=C/c3ccc(N(C)C)cc3)cc2)cc1 2756096 YYJSQKKXYRJBEU-XUIWWLCJSA-N 456.550 3.346 50 50 JGGA C=CCN1C(=O)[C@]2(C(C#N)=C(N)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)c2ccccc21 12363558 UKDDRHUUNXIXKU-VWLOTQADSA-N 486.532 3.139 50 50 JGGA COc1cc(C(=O)NCC(=O)N/N=C/c2cccc(Oc3ccccc3)c2)cc(OC)c1OC 4210750 BLDLTZHGWBDXCQ-JFLMPSFJSA-N 463.490 3.385 50 50 JGGA N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@]12C(=O)Nc1ccc(Br)cc12 4168113 IFXHMSJGHOIQPQ-UZJPJQLHSA-N 452.264 3.357 50 50 JGGA O=[N+]([O-])c1ccc(N/N=C2\[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H](I)[C@H]([C@H]2[C@H]46)[C@H]53)c([N+](=O)[O-])c1 253390509 ONQRMRLNRDSIAF-KSZTZXEBSA-N 466.235 3.462 50 50 JGGA CCCCn1c(=O)c(C(=O)N/N=C/c2cc(OC)cc(OC)c2OC)c(O)c2ccccc21 101123511 OESUQUFPDJNEHX-AFUMVMLFSA-N 453.495 3.297 50 50 JGGA N#CC1=C(N)Oc2[nH]nc(-c3ccc(F)cc3)c2[C@H]1c1cccc(OC(=O)N2CCOCC2)c1 4004894 PECHDQUTENGKFI-IBGZPJMESA-N 461.453 3.265 50 50 JGGA O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 6088209 JLSWNSXEKHLMGT-ZMOGYAJESA-N 487.921 3.368 50 50 JGGA Cc1cccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)c1 239415467 UNCGHKOJAIRPRK-NSRNNXRCSA-N 484.188 3.100 50 50 JGGA COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/NC(=O)CSc2nnnn2-c2ccccc2)o1 2915866 CBMXHADODSAFCT-WSDLNYQXSA-N 479.478 3.082 50 50 JGGA Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1cccc(OCc2ccc(Cl)cc2Cl)c1 2541991 VJEBVYNABKNFSK-PGGKNCGUSA-N 487.307 3.191 50 50 JGGA O=C(CSc1nc2ccccc2s1)N/N=C1\C(=O)N(CN2CCCC2)c2ccccc21 34138283 KTJGGQHNNCLRND-QQTULTPQSA-N 451.577 3.309 50 50 JGGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2O)sc2c1CCCC2 25584199 RCDOTDBUUJJSRC-LSHDLFTRSA-N 494.367 3.361 50 50 JGGA Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)NN=c3cncc[nH]3)cc2)c1C 1875340885 XOKDOCXTNZKYAN-UHFFFAOYSA-N 453.568 3.371 50 50 JGGA CCOc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)c(OC)c2)cc1 4230217 BTSRJYMMYHBYTK-WGOQTCKBSA-N 461.474 3.402 50 50 JGGA COc1ccc([C@@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)cc1Cn1cc([N+](=O)[O-])cn1 8818148 KGIPMWXGSUZMAL-HXUWFJFHSA-N 469.461 3.456 50 50 JGGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)sc2c1CC[C@@H](C)C2 4258577 LORQSDXEDYYUGH-VTGBELTLSA-N 458.496 3.047 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccccc3OC)cc2)cc1OC 2530556 FAFBGQZCGAGRMB-CVKSISIWSA-N 464.474 3.461 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc([N+](=O)[O-])cc3)cc2OC)cc1 4260338 BOTZTPQKHFVQMH-AFUMVMLFSA-N 479.445 3.360 50 50 JGGA O=[N+]([O-])c1ccc(N/N=C2\[C@H]3[C@H]4C[C@H]5[C@@H]3[C@@H]3[C@@H](I)[C@@H]5[C@@H]4[C@@H]23)c([N+](=O)[O-])c1 253390512 ONQRMRLNRDSIAF-WEIHNABNSA-N 466.235 3.462 50 50 JGGA CC1(C)CC(=O)C2=C(C1)N(N1CCOCC1)C(N)=C(C#N)[C@@H]2c1ccc(Br)cc1 690823 AOEJMORQEPPZFJ-IBGZPJMESA-N 457.372 3.433 50 50 JGGA Cc1cc(I)ccc1NC(=O)CCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1 1960396 FXHIXYNBRSMORX-RGVLZGJSSA-N 480.262 3.377 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3OC)cc2OC)cc1 2518565 NRGFOVUYTDVMOV-CVKSISIWSA-N 477.473 3.020 50 50 JGGA CCOc1ccc(NC(=O)C(=O)N/N=C/c2cccc(OC(=O)c3ccc(OC)cc3)c2)cc1 2518589 MCWFULLRYDFHIV-WGOQTCKBSA-N 461.474 3.402 50 50 JGGA CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2OC)ccc1OC(=O)c1ccc(OC)cc1 4295736 GPRSZQVMOBKBCI-JVWAILMASA-N 491.500 3.411 50 50 JGGA COC(=O)c1c(NC(=S)NNC(=O)c2ccc(C(C)C)cc2)sc(C(=O)N(C)C)c1C 20294880 GKJYLEABRVXRAH-UHFFFAOYSA-N 462.597 3.300 50 50 JGGA O=C(NNC(=O)c1ccc2ccccc2n1)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1 912766770 GTUNULNPFXHMKZ-UHFFFAOYSA-N 486.553 3.451 50 50 JGGA COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)cc1OC 2520227 KDEGTXUAHFHYNZ-CVKSISIWSA-N 460.490 3.353 50 50 JGGA Cc1cccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)c1 17421497 RFFVGQHDLCLCEA-WGOQTCKBSA-N 473.558 3.276 50 50 JGGA COc1ccc(OC)c(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(C)cc2)c1 4260440 ZRRIUCVRBPLIEV-CVKSISIWSA-N 460.490 3.353 50 50 JGGA COc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccc(Br)cc1 2571833 VAAPVXHRGOABIO-DJKKODMXSA-N 455.106 3.309 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cccc(OC)c3)cc2OC)cc1 4330358 CSTWKJBQWUBFKR-CVKSISIWSA-N 477.473 3.020 50 50 JGGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OCc3ccc(C)cc3)cc2)cc1OC 2542645 VQMFJUIZYNKDLM-RWPZCVJISA-N 461.518 3.471 50 50 JGGA CCOCCCNC(=S)NNC(=O)c1ccc(COc2ccc(Br)cc2)o1 20613853 SVIJFQPUZCJLJQ-UHFFFAOYSA-N 456.362 3.157 50 50 JGGA CN(C)c1ccc(/C=N/NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)cc1 22147159 CERDYAFOLSPWOH-ACVHBWFCSA-N 456.502 3.403 50 50 JGGA CC(=O)NNc1nc(C)c(C(/C=C/c2cccc([N+](=O)[O-])c2)=N/NC(=O)c2ccncc2)s1 25573898 KWYYSKJOHDMYPL-MAIARSTMSA-N 465.495 3.065 50 50 JGGA C[C@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br 239433974 YVRFYFHZZIZOIT-JDLKNYJJSA-N 592.078 3.341 50 50 JGGA Cn1c(CNc2ccc(Br)cc2)nnc1SCC(=O)N/N=C/c1cccs1 675900 ZANUQESDARAERG-AWQFTUOYSA-N 465.402 3.494 50 50 JGGA COC(=O)c1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)cc1 2520358 LWWHSZGIVBSVBH-CVKSISIWSA-N 458.474 3.123 50 50 JGGA O=C(N/N=C/c1cccc(Br)c1)[C@H]1C[C@@H]1C(=O)N/N=C/c1cccc(Br)c1 827792 RJATUGLPNXYYKM-LFDISLKDSA-N 492.171 3.448 50 50 JGGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2coc3ccccc3c2=O)sc2c1CC[C@H](C)C2 4260977 PZPCBDYZAFAEQD-BTIIEKFUSA-N 481.530 3.245 50 50 JGGA N#CCOc1ccc(/C=N/NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 2975294 YBXQCTMXTLAPHW-WGOQTCKBSA-N 466.494 3.074 50 50 JGGA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1 239402592 QUXJVDNTSOQQFK-MBIARJLFSA-N 471.145 3.146 50 50 JGGA C=CCSc1nnc(N2C(N)=C(C#N)[C@]3(C(=O)Nc4ccc(F)cc43)C3=C2CCCC3=O)s1 12363649 FRJBDMOZPZTTFY-QFIPXVFZSA-N 480.550 3.366 50 50 JGGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(OC)cc3)cc2)cc1 4295756 NJCHOQJEMKLUTD-LQKURTRISA-N 475.501 3.193 50 50 JGGA O=C(CCCCCCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1)N/N=C/c1cccc([N+](=O)[O-])c1 9328082 PCXLPNMVRLIVCZ-DFEHQXHXSA-N 468.470 3.444 50 50 JGGA COc1cccc(/C=C2\SC(=O)N(CCC(=O)NNC(=O)c3ccccc3Cl)C2=O)c1 1800645 JRUVTSXQNUKJET-ATVHPVEESA-N 459.911 3.236 50 50 JGGA aggregator CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4[C@H](Br)C(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]21C 257347755 SUYDMLDXAOBPDP-HHTNWMOBSA-N 483.399 3.014 50 50 JGGA CCCN1C(=O)C(=NNC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c2ccccc21 254808165 FKZWJFPIFXPORN-XMAMPMLTSA-N 496.523 3.463 50 50 JGGA COc1ccc(/C=N/NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1OC 2900095 NCXRBTYQGIQWGU-PCLIKHOPSA-N 467.547 3.358 50 50 JGGA COc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1 12289811 LNOHAARODYHWQW-UHFFFAOYSA-N 454.552 3.163 50 50 JGGA CCN1C(=O)C(=NNC(=O)[C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](C)C4)c2ccccc21 238899363 FZQHSHHFJRXELG-KBPBESRZSA-N 463.563 3.031 50 50 JGGA N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccc(OC(=O)N2CCOCC2)cc1 1068060 ACXIPEUJTOZROE-ZHRRBRCNSA-N 461.474 3.319 50 50 JGGA COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(C)cc2)cc(OC)c1OC 4283042 GQUGITWWZZEWSS-JFLMPSFJSA-N 490.516 3.362 50 50 JGGA CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(OC)cc2)cc1 2520218 UDKYWXDLKPRDOF-WGOQTCKBSA-N 460.490 3.435 50 50 JGGA CCOC(=O)C1=C(Nc2ccc(Br)cc2)OC/C1=N\NC(=O)c1ccccc1O 17198025 WRDNFPGMZVYNOO-HZHRSRAPSA-N 460.284 3.158 50 50 JGGA CCN(CC)CCCNC(=S)NNC(=O)c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)F 20613895 SBEABQWAWIFUKD-QZTJIDSGSA-N 479.601 3.087 50 50 JGGA COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cnccn2)cc1OC 2531514 XNBQLMNONABRDE-OPEKNORGSA-N 485.294 3.239 50 50 JGGA COC(=O)[C@@H]1C(=O)NC(SCC(=O)NC2CCCCC2)=C(C#N)[C@H]1c1ccc(Cl)cc1 2836929 RWEGTLVSBWOWJD-MOPGFXCFSA-N 461.971 3.260 50 50 JGGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(F)cc3)cc2OC)cc1 4347209 BVAVJWWIUBPLED-WKULSOCRSA-N 493.491 3.332 50 50 JGGA CCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2F)cc(Br)c1OCC(N)=O 15799431 PKQUXNGXXZJCQE-NTUHNPAUSA-N 462.275 3.397 50 50 JGGA COc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)c(OC)c1 2530134 QBKPERSRFWZWLD-TWIQTQSASA-N 473.485 3.411 50 50 JGGA CCCOC(=O)[C@H](CC(C)C)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br 239433314 XMTWPIKFMARQLM-XMUPMEPVSA-N 479.209 3.132 50 50 JGGA C[C@@H](Nc1ccc(Br)cc1)c1nnc(SCC(=O)N/N=C/c2cccnc2)n1C 2762671 PRNCKYWODVLWMV-XIJPWPHISA-N 474.388 3.388 50 50 JGGA COc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2Br)cc([N+](=O)[O-])c1O 13575099 BUYQMGXRBVLUBG-FBCYGCLPSA-N 458.652 3.254 50 50 JGGA COc1ccccc1NC(=O)CCC(=O)N/N=C/c1cc(O)c(OC)c(Br)c1 25579758 TVNMYTATQIFEAN-SRZZPIQSSA-N 450.289 3.041 50 50 JGGA NC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1ccc([N+](=O)[O-])cc1 71788061 MPNFRQBESOZRJG-QFIPXVFZSA-N 475.457 3.283 50 50 JGGA in-vitro N#CC1=C(N)Oc2[nH]nc(-c3cccc([N+](=O)[O-])c3)c2[C@H]1c1cccc(OC(=O)N2CCOCC2)c1 13403919 NFLFVSINLLQWKH-IBGZPJMESA-N 488.460 3.034 50 50 JGGA COc1cc(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)c(Br)c(Br)c1O 1226617 FXOMEALEIAHAJH-DDDLUNKQSA-N 486.116 3.216 50 50 JGGA O=C1N[C@@]23C[C@H](Br)[C@H](Br)C[C@@]12C[C@H](Br)[C@H](Br)C3 254721141 KPGFGUJLASAUPU-CUTKAQMHSA-N 494.847 3.483 50 50 JGGA CC1(C)[C@@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1CC(=O)NN 1231962 QYKFNOGIBJQLKF-QGZVFWFLSA-N 481.340 3.253 50 50 JGGA COc1cc(/C=N/NC(=O)CCCCCCC(=O)N/N=C/c2ccc(O)c(OC)c2)ccc1O 4527900 UETAICSDBFKZGK-RYQLWAFASA-N 470.526 3.056 50 50 JGGA Cc1ccc(C(=O)[C@H](C)OC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1 239203241 RZZDHBZNOFPSHM-MGPKAGLVSA-N 541.236 3.276 50 50 JGGA N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccc(OC(=O)N2CCOCC2)cc1 1068063 ACXIPEUJTOZROE-KSFYIVLOSA-N 461.474 3.319 50 50 JGGA CCOc1ccc(-c2cc(C(=O)N/N=C3\C(=O)Nc4ccc(Br)cc43)[nH]n2)cc1 1823427 ZZHLAUWSARNZPD-UHFFFAOYSA-N 454.284 3.324 50 50 JGGA COc1ccc(OC)c(/C=N/NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1 2903561 DEFJXUAGLSLSLR-PCLIKHOPSA-N 467.547 3.358 50 50 JGGA O=C(CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br)OCC(=O)c1ccc(Cl)cc1 239402643 QWBHGFZENYETJL-YULKNUEKSA-N 547.627 3.234 50 50 JGGA CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2)ccc1OC(=O)c1ccc(OC)cc1 2544278 TWPBHGDUECVGCI-WGOQTCKBSA-N 461.474 3.402 50 50 JGGA COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2cccc(OC)c2O)cc1OC 9973293 WCKPQSQSWKXGJB-QPMGLANISA-N 475.501 3.339 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(C)cc3)cc2OC)cc1 4326815 DNXBBJGQVYWEFZ-CVKSISIWSA-N 461.474 3.320 50 50 JGGA CCC[C@@H](NC(=O)NNC(=O)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1)c1ccccn1 729613085 NHTCAWQQJGWDLX-JOCHJYFZSA-N 470.537 3.269 50 50 JGGA COc1ccc(C(=O)Nc2cccc(/C(C)=N/NC(=O)c3c([N+](=O)[O-])c(C)nn3C)c2)cc1OC 676259 LUIQZKYYDPSXSE-DHRITJCHSA-N 480.481 3.060 50 50 JGGA COc1ccc(-c2n[nH]c3c2[C@]2(C(=O)Nc4ccc(C)c(Br)c42)C(C#N)=C(N)O3)cc1 4166687 SZPRKTWLYGMOGT-QFIPXVFZSA-N 478.306 3.481 50 50 JGGA CCCCOc1ccc(-c2n[nH]c3c2[C@@]2(C(=O)N(CC(=O)O)c4ccccc42)C(C#N)=C(N)O3)cc1 8439717 AGYPNSOCGRWEGS-SANMLTNESA-N 485.500 3.059 50 50 JGGA O=C(N/N=C/c1cccc(O)c1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1 4230271 BSVHEGXQUTZWQB-ZMOGYAJESA-N 481.306 3.496 50 50 JGGA O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/c1cc([N+](=O)[O-])ccc1Cl 9348574 DIOWYPMYYHTZRG-FSJBWODESA-N 450.326 3.170 50 50 JGGA Cc1ccc(C)c(C(=O)COC(=O)CCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)c1 239287463 CVSLOFTYQTXNNZ-YZEAIEHJSA-N 541.236 3.197 50 50 JGGA COC(=O)c1c(NC(=S)NNC(=O)c2ccc(Br)cc2)sc2c1CCC2 20220660 ZYZACVASNRWDBY-UHFFFAOYSA-N 454.371 3.417 50 50 JGGA O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc12 2520001 WPAKDQCHDQONLX-WPWMEQJKSA-N 487.537 3.488 50 50 JGGA Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NNC(=S)NCCCN(C)C)cc3N2)cc1C 2793963 MJQOKJCGKXSMLK-AEFFLSMTSA-N 497.591 3.221 50 50 JGGA COc1ccc(OC)c(/C=N/NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 2057244 GTRGZABIFLPFQV-PCLIKHOPSA-N 483.546 3.412 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(C)cc3)cc2)cc1OC 2543808 AMMRXNIMEAFMCR-RWPZCVJISA-N 475.501 3.112 50 50 JGGA CC1(C)[C@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1CC(=O)NN 1231963 QYKFNOGIBJQLKF-KRWDZBQOSA-N 481.340 3.253 50 50 JGGA O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)Nc1cccc(C(F)(F)F)c1 239038435 DEMWVQANCKHZPI-DKJTXKKOSA-N 524.131 3.422 50 50 JGGA COC(=O)c1c(NC(=S)NNC(=O)c2ccc(Br)s2)sc2c1CCC2 20220664 DUHFHOKHJISFKA-UHFFFAOYSA-N 460.400 3.479 50 50 JGGA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1 239402593 QUXJVDNTSOQQFK-OJVARPOJSA-N 471.145 3.146 50 50 JGGA COc1ccc(/C=N\NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)c(OC)c1C 8453850 ZAEQKMSVOCGHEV-WNFQYIGGSA-N 492.286 3.285 50 50 JGGA CCN1C(=O)C(=NNC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)c2ccccc21 238881835 BKTXHBDUWNPPAU-UHFFFAOYSA-N 471.542 3.320 50 50 JGGA COc1cc([C@@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc(I)c1O 1113107 XGLZBNYQDJOLQB-OAHLLOKOSA-N 488.237 3.330 50 50 JGGA CCS(=O)(=O)N1CCC[C@H](C(=O)N/N=C/c2cn(Cc3cccc(F)c3)c3ccccc23)C1 13320565 TZRGJQLYJXOWLY-FOGHPNEFSA-N 470.570 3.341 50 50 JGGA COc1cc(/C=N/NC(=O)c2cnccn2)ccc1OC(=O)c1cccc(Br)c1 2521676 MXGHKBPREXSENK-BHGWPJFGSA-N 455.268 3.231 50 50 JGGA COc1ccc(OC)c(/C=N/NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c1 22147272 YYRHPENAGIAXQG-SRGJNHRASA-N 473.485 3.354 50 50 JGGA CCOc1cc(/C=C(\C#N)C(=O)N[C@H]2CCCC[C@H]2C)cc(Br)c1OCC(N)=O 15799358 RKYFQMGMPGZPQI-UGIDETKXSA-N 464.360 3.314 50 50 JGGA COC(=O)[C@@H]1C(=O)NC(SCC(=O)NC2CCCCC2)=C(C#N)[C@@H]1c1ccc(Cl)cc1 2836927 RWEGTLVSBWOWJD-OALUTQOASA-N 461.971 3.260 50 50 JGGA Cc1cc(=O)oc2cc(NC(=S)NNC(=O)CCC(=O)Nc3ccccc3Cl)ccc12 2858881 YYAHVFBCXBTYNN-UHFFFAOYSA-N 458.927 3.491 50 50 JGGA COc1cc(/C=N/NC(=O)CNC(=O)c2ccc(F)cc2)ccc1OC(=O)/C=C/c1ccccc1 2542912 JHSRPAROTDADLN-IJWIPCEKSA-N 475.476 3.333 50 50 JGGA O=C(CCC(=O)NN=C1CCN(Cc2ccccc2)CC1)NN=C1CCN(Cc2ccccc2)CC1 4113772 ZXKRCOMELDBXNJ-UHFFFAOYSA-N 488.636 3.303 50 50 JGGA COc1cc(/C=N/NC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)cc(OC)c1O 9246888 YNXNTJCXWMPHOH-MBWATOCJSA-N 488.544 3.397 50 50 JGGA CC(C)[Si]1(C(C)C)OC[C@@H]2O[C@H](n3ccc(O)nc3=O)[C@@H](O)[C@H]2O[Si](C(C)C)(C(C)C)O1 255983284 KKLQDUCRZCCKHG-LEAZDLGRSA-N 486.714 3.164 50 50 JGGA COc1ccccc1C(=O)NNC(=O)CCN1C(=O)/C(=C/c2ccc(C)cc2)SC1=S 1203107 ARVAGWCTLWEERU-AQTBWJFISA-N 455.561 3.056 50 50 JGGA C[C@H](NC(=O)[C@H](C)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br)c1ccccc1 239038754 DWFABGMGTSVDRG-LXLITUJCSA-N 498.215 3.030 50 50 JGGA COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc(OC)c1OC 4231936 STSYIOZWIXGBSB-BUVRLJJBSA-N 469.519 3.277 50 50 JGGA CC(=O)OCC(=O)[C@@]1(OO)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C 1772491806 RLPYBDPXYUMMPL-OJUCTPNWSA-N 474.550 3.443 50 50 JGGA CCOc1cc(/C=N/NC(=O)COc2ccccc2C)cc(I)c1O 1193089 HVTQHJCUTQXQSS-KEBDBYFISA-N 454.264 3.233 50 50 JGGA CC1([C@@]2(O)CC[C@@H]3[C@@H]4CC[C@H]5[C@@H](Cl)C6(CC[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)OCCO6)OCCO1 257358277 SOMJPTPNORTWMD-OMNHKSQCSA-N 471.034 3.454 50 50 JGGA O=C(NNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 2325729975 ORUATIOEJDYJLO-HSZRJFAPSA-N 465.575 3.067 50 50 JGGA CCOc1ccc(N(CC(=O)NN=C2CCN(C)CC2)S(=O)(=O)c2ccc(SC)cc2)cc1 16677473 BAYKRTCLKWPPFE-UHFFFAOYSA-N 490.651 3.200 50 50 JGGA Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1Br 2871584 UQWIMBREFPOWEZ-UHFFFAOYSA-N 477.384 3.301 50 50 JGGA COc1cc(/C=N/NC(=O)[C@H]2COc3ccccc3O2)c(Br)c(Br)c1O 1226615 FXOMEALEIAHAJH-PSSBTITNSA-N 486.116 3.216 50 50 JGGA C[C@]1(C(=O)N/N=C2\C(=O)Nc3cccc(Br)c32)CC1(Br)Br 20568283 YUWKJIGPEZPNCX-GFCCVEGCSA-N 479.954 3.118 50 50 JGGA CC(C)(C)OC(=O)N1CCC(c2nc(C(=O)NCCSSCCC(=O)O)co2)CC1 1875388633 JMRKCGIHBAOEMV-UHFFFAOYSA-N 459.590 3.375 50 50 JGGA COc1cc([C@@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(F)cc4)c32)ccc1OCCN1CCOCC1 16382228 SEKJCGHTWXCVLX-JOCHJYFZSA-N 491.523 3.154 50 50 JGGA CCn1c(SCC(=O)N/N=C/c2ccccc2F)nnc1-c1cc(C(F)(F)F)n(C)n1 2747876 RCCSMOHVQKLCTJ-NUGSKGIGSA-N 455.441 3.099 50 50 JGGA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NNC(=S)NCC(C)C)c3N2)cc1 2794400 VAWOCYUMYQDKHH-HZPDHXFCSA-N 470.521 3.317 50 50 JGGA C/C(=N\NC(=O)[C@H](NC(=O)c1ccccc1)c1nnc(O)c2ccccc12)c1ccc([N+](=O)[O-])cc1 9065065 LVIGJWRKTYQBJW-TVYAFPLLSA-N 484.472 3.255 50 50 JGGA COc1cccc([C@H]2C(C#N)=C(N)N(c3ccc(S(N)(=O)=O)cc3)C3=C2C(=O)CC(C)(C)C3)c1 2240385 LLTHTVGZBYIJIT-QFIPXVFZSA-N 478.574 3.283 50 50 JGGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Cl)sc2c1CCCC2 25583954 KTQCUXWXEWZSLP-LSHDLFTRSA-N 478.914 3.454 50 50 JGGA CN(C)c1ccc(/C=N\NC(=O)[C@@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@@H]3OC4(CCCCC4)O[C@@H]23)cc1 230012831 ZPBQZICITOTQEU-XNECITCTSA-N 499.608 3.448 50 50 JGGA CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4[C@H](Br)C(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C 257347757 SUYDMLDXAOBPDP-PNYHPSGOSA-N 483.399 3.014 50 50 JGGA O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)NNC(=O)c1cccnc1 8763470 SPJIDULQRMKMKW-FOWTUZBSSA-N 460.606 3.366 50 50 JGGA COc1cc(Br)cc2cc(C(=O)NNC(=O)c3ccccc3Cl)c(=O)oc12 2852595 WRBURHKTOFDGQK-UHFFFAOYSA-N 451.660 3.292 50 50 JGGA O=C(CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)OCC(=O)c1ccc(Cl)cc1 239402640 QWBHGFZENYETJL-HPKFOSBRSA-N 547.627 3.234 50 50 JGGA Cc1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1 239331248 KIYFNBKONQMDDJ-NSRNNXRCSA-N 484.188 3.100 50 50 JGGA CC(C)Sc1nnc(N2C(N)=C(C#N)[C@]3(C(=O)Nc4ccccc43)C3=C2CCCC3=O)s1 12401678 VGLPGULQDVLOEL-QFIPXVFZSA-N 464.576 3.450 50 50 JGGA CCn1c(SCC(=O)N/N=C/c2cc(OC)c(OC)c(OC)c2)nnc1-c1ccc(OC)cc1 2348649 SAQAWWOWWXGAKD-ZMOGYAJESA-N 485.566 3.242 50 50 JGGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cccc(OC)c3)cc2OC)cc1 4287480 QCTJSZSZJMIKIP-JVWAILMASA-N 491.500 3.411 50 50 JGGA O=C(N/N=C/C=N/NC(=O)c1cccc(Br)c1)c1cccc(Br)c1 6974411 XDLONYSSVNUOAK-OKXCLTPOSA-N 452.106 3.343 50 50 JGGA CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cc(OC)ccc2O)cc1 2520195 KSOKSKKVONHGRJ-CVKSISIWSA-N 476.489 3.141 50 50 JGGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1OC 4354292 VWWYPOHRGVFGIE-CCVNUDIWSA-N 495.919 3.457 50 50 JGGA CCS(=O)(=O)N1CCC[C@H](C(=O)N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)C1 13320817 ZHHTXIFYCOGZMQ-FOGHPNEFSA-N 470.570 3.341 50 50 JGGA Cc1cc2c(cc1Br)NC(=O)[C@@]21C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21 756420 KBAVYPMFUUJLNW-OAQYLSRUSA-N 450.248 3.188 50 50 JGGA CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1OCCN1CCOCC1 20175924 LKUGDYWUJZJNDE-XDJHFCHBSA-N 466.494 3.250 50 50 JGGA N#Cc1cc2c(cc1NC(=O)c1ccc(S(=O)(=O)N(CCCl)CCCl)cc1)OCO2 1429251 JDVWILUBEFDTOW-UHFFFAOYSA-N 470.334 3.008 50 50 JGGA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NNC(=S)NC[C@@H]4CCCO4)cc3N2)cc1C 20613827 BFEAXHOGVSHWQR-BQFCYCMXSA-N 496.559 3.448 50 50 JGGA O=C(CCCCSc1ncnc2[nH]cnc12)OC(=O)CCCCSc1ncnc2[nH]cnc12 100730137 IOHDZYFEBYPXBY-UHFFFAOYSA-N 486.583 3.314 50 50 JGGA CC(C)COC(=O)c1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1 239308786 GYWXSICAJPQQMS-CRCHGLNGSA-N 556.251 3.216 50 50 JGGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)c(OC)c2)cc1 2542851 WLAYLWSOSSGLIM-CCVNUDIWSA-N 495.919 3.457 50 50 JGGA CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1 239402591 QUXJVDNTSOQQFK-LACSLYJWSA-N 471.145 3.146 50 50 JGGA Cn1cnn(-c2ccc(NC(=O)NNc3nc4ccc(Br)cc4s3)cc2)c1=O 1875319643 LSJPDJZNLMQTIG-UHFFFAOYSA-N 460.317 3.092 50 50 JGGA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NNC(=S)NCC(C)C)c3N2)cc1 2794399 VAWOCYUMYQDKHH-CVEARBPZSA-N 470.521 3.317 50 50 JGGA CN1C(=O)/C(=N/NC(=O)[C@H]2COc3cc4ccccc4cc3O2)c2cc(Br)ccc21 16677545 NPKQJGMKKWETMY-ICBALBMBSA-N 466.291 3.239 50 50 JGGA C=CCSc1nnc(N2C(N)=C(C#N)[C@@]3(C(=O)Nc4ccc(F)cc43)C3=C2CCCC3=O)s1 12363647 FRJBDMOZPZTTFY-JOCHJYFZSA-N 480.550 3.366 50 50 JGGA Cc1ccccc1OCC(=O)N/N=C1\C(=O)Nc2c(Br)cc(Br)cc21 827861 CLRYFNVSWPKQEK-UHFFFAOYSA-N 467.117 3.371 50 50 JGGA CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C(N)=C(C#N)[C@@H]2c1ccc([N+](=O)[O-])cc1 2213107 VEQAEJTVIFUKHY-NRFANRHFSA-N 493.545 3.183 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cccc(C)c3)cc2)cc1OC 4302834 VHKPJRMJBSTSKF-CVKSISIWSA-N 461.474 3.320 50 50 JGGA CC(C)COC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1 239308788 GYWXSICAJPQQMS-JMCDZUJHSA-N 556.251 3.216 50 50 JGGA CCCCOc1ccc(-c2n[nH]c3c2[C@@]2(C(=O)N(CC(=O)OC)c4ccccc42)C(C#N)=C(N)O3)cc1 8439715 QTPUDUPWTVOFCJ-MHZLTWQESA-N 499.527 3.148 50 50 JGGA O=C(O)CCSSCCNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 1875388609 IEGDVIJJCKPAIP-UHFFFAOYSA-N 458.558 3.212 50 50 JGGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Cl)ccc2O)sc2c1CC[C@@H](C)C2 4230267 FLOUDFQJQZUTGL-QQUGTJAQSA-N 463.943 3.497 50 50 JGGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)/C=C/c3ccccc3)cc2)cc1 2532147 NWGLQLSMVRSLRJ-XOEHMAJKSA-N 457.486 3.194 50 50 JGGA CC(=O)OCC(=O)[C@@]1(OO)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C 1772491808 RLPYBDPXYUMMPL-URHLNTMDSA-N 474.550 3.443 50 50 JGGA CC(=O)Oc1ccccc1/C=N/NC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 12380051 ALIIKDRPEAZVTL-ZAARJVOSSA-N 471.469 3.262 50 50 JGGA COC(=O)c1c(NC(=S)NNC(=O)CSCc2ccc(F)cc2)sc2c1CCC2 20220644 PAMNQNWZRBJOBL-UHFFFAOYSA-N 453.586 3.414 50 50 JGGA CCOc1cc(/C=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cc(I)c1O 32565750 HWVIPRCQFBZHIG-NVMNQCDNSA-N 455.208 3.068 50 50 JGGA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NNC(=S)NCCCN(C)C)cc3N2)cc1C 2793964 MJQOKJCGKXSMLK-WMZOPIPTSA-N 497.591 3.221 50 50 JGGA Cn1c(=O)[nH]c(=O)c2c1nc(SCCCCCl)n2Cc1cccc(Br)c1 13231940 QHKIEYSZJOISBX-UHFFFAOYSA-N 457.781 3.345 50 50 JGGA CN(C)c1ccc(/C=C(/C#N)S(=O)(=O)CS(=O)(=O)/C(C#N)=C\c2ccc(N(C)C)cc2)cc1 104976781 LAKLPGRYKQFWTB-SJZPPUTKSA-N 484.603 3.035 50 50 JGGA O=C(CNS(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)cc1 4229842 ZIMBZNZJMIAMIS-UWMSMEEPSA-N 497.960 3.387 50 50 JGGA O=C(NNC(=O)c1n[nH]cc1Br)c1ccc(COc2c(F)c(F)cc(F)c2F)cc1 12649354 KYRYAZFTNALOMF-UHFFFAOYSA-N 487.207 3.382 50 50 JGGA O=C1NC23C[C@H](Br)[C@H](Br)CC12C[C@@H](Br)[C@@H](Br)C3 216343178 KPGFGUJLASAUPU-GBMUQSRFSA-N 494.847 3.483 50 50 JGGA CCCOC(=O)[C@H](CC(C)C)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O 239433312 XMTWPIKFMARQLM-JZZPARLMSA-N 479.209 3.132 50 50 JGGA CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2OC)ccc1OC(=O)c1ccccc1 2531309 BBYFQFSIHOYGLT-WGOQTCKBSA-N 461.474 3.402 50 50 JGGA O=C(N/N=C/c1cccc(Br)c1)[C@H]1C[C@H]1C(=O)N/N=C/c1cccc(Br)c1 13476575 RJATUGLPNXYYKM-MLMBHDTDSA-N 492.171 3.448 50 50 JGGA CSc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(S(N)(=O)=O)cc3)C3=C2C(=O)CCC3)cc1 2384997 MLNFYKDANKCUGS-NRFANRHFSA-N 466.588 3.361 50 50 JGGA O=C(N/N=C/c1cc(Br)c(O)c(Br)c1)[C@H]1COc2ccccc2O1 13880624 ARFZOMVUKOPNFB-TZMAJHSYSA-N 456.090 3.207 50 50 JGGA C/C(=N\NC(=O)c1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1C)c1cccc(-n2cnnn2)c1 25783557 WYVGXKQUSWFLGA-JVWAILMASA-N 484.476 3.285 50 50 JGGA O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1nn(Cc2ccc(Br)cc2)cc1[N+](=O)[O-] 8780670 HMHCOOYTNLQZTG-AWQFTUOYSA-N 473.243 3.274 50 50 JGGA COc1cc([C@H]2OC3=C(C(=O)CC(C)(C)C3)C(N)=C2C#N)cc(I)c1O 9994594 JUDHPRIJCFWCGF-GOSISDBHSA-N 466.275 3.456 50 50 JGGA Cc1cc([N+](=O)[O-])nn1Cc1cccc(C(=O)N/N=C/c2cc3c(cc2Br)OCO3)c1 695514 NOBUUYWHNQWXHC-LSFURLLWSA-N 486.282 3.403 50 50 JGGA CCn1c(SCC(=O)N/N=C/c2ccc(C(=O)OC)cc2)nnc1-c1ccc(OC)cc1 2345714 DRPYDMRYMCXBHG-YDZHTSKRSA-N 453.524 3.003 50 50 JGGA COc1ccc(C(=O)NCC(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3)c2)cc1 2532118 MEYAHZRYYROAOP-MZJWZYIUSA-N 465.893 3.448 50 50 JGGA C[C@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O 239433975 YVRFYFHZZIZOIT-KDAYCLEISA-N 592.078 3.341 50 50 JGGA CC(=O)Oc1ccc(/C=N/NC(=O)[C@H](C)Oc2ccc(Br)cc2)c(OC(C)=O)c1 1216416 UOIWUFCLICEFMQ-JHAVZTMOSA-N 463.284 3.217 50 50 JGGA COc1ccc(/C=N/NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(OC)c1 2907088 NBOVTQGDRXILAU-PCLIKHOPSA-N 483.546 3.412 50 50 JGGA COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)ccc1O 4282941 BBLYTCVBHKEWAQ-DHRITJCHSA-N 466.881 3.395 50 50 JGGA CCS(=O)(=O)N1CCC[C@@H](C(=O)N/N=C/c2cn(Cc3cccc(F)c3)c3ccccc23)C1 13320562 TZRGJQLYJXOWLY-YMSFFTPVSA-N 470.570 3.341 50 50 JGGA CCn1c(SCC(=O)N/N=C/c2ccc(OC(C)=O)c(OC)c2)nnc1-c1ccc(OC)cc1 864070 TUMAPANTSIMMHO-ZMOGYAJESA-N 483.550 3.150 50 50 JGGA O=C(N/N=C/c1cc(Br)ccc1O)C(=O)Nc1ccccc1C(=O)Nc1ccccc1 4282843 KOFIXPQWBUBOKI-ZMOGYAJESA-N 481.306 3.496 50 50 JGGA Cc1ccc(OCC(=O)N/N=C2\C(=O)Nc3c(Br)cc(Br)cc32)cc1 18284755 RQNMOXYCGLIYFB-UHFFFAOYSA-N 467.117 3.371 50 50 JGGA O=C1Nc2c(Br)cc(Br)cc2/C1=N/NC(=O)c1cccc([N+](=O)[O-])c1 13305714 FFSJWSQRDAEFQM-UHFFFAOYSA-N 468.061 3.206 50 50 JGGA Cc1ccc(OCC(=O)N/N=C2\C(=O)N(C)c3ccc(Br)cc32)c(Br)c1 1923073 VFSPWMHADWKIGW-XLNRJJMWSA-N 481.144 3.396 50 50 JGGA CCOc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccc(OC)cc3)[C@@H](C(=O)OC)C(=O)N2)cc1 220952856 BTRJKHXGYMIMBV-FGZHOGPDSA-N 495.557 3.204 50 50 JGGA C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCCC[C@H]1C)c1ccc(-c2ccccc2)cc1 25783619 TYATYFRYXOKJHR-KXUCBEFNSA-N 499.579 3.428 50 50 JGGA C[C@H](C(=O)Nc1ccc(I)cc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br 239309058 HEQHKAOHQZEJFX-SEYSKFQBSA-N 596.057 3.396 50 50 JGGA COc1cccc(/C=C2\SC(=O)N(CCC(=O)NNC(=O)c3cccc(Cl)c3)C2=O)c1 1191027 KINXKIISZXTKLJ-BOPFTXTBSA-N 459.911 3.236 50 50 JGGA aggregator C[C@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O 239433977 YVRFYFHZZIZOIT-YAMWFFNZSA-N 592.078 3.341 50 50 JGGA COc1c(Br)cc(Br)cc1/C=N/NC(=O)CNC(=O)c1cccc(F)c1 2840006 MKRSJUVAKXCWQH-GZIVZEMBSA-N 487.123 3.239 50 50 JGGA CC(C)OC(=O)c1ccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1 239235841 WUTOVEXOWYVNNE-XUEZFRFFSA-N 556.251 3.357 50 50 JGGA Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2coc3ccccc3c2=O)cc1 2519923 UGMJRVZKHKTTAQ-MZJWZYIUSA-N 468.469 3.443 50 50 JGGA COc1cc(/C=N/NC(=O)CCC(=O)Nc2ccc(I)cc2C)ccc1O 1960409 RGBGVJNMCOLDMU-SRZZPIQSSA-N 481.290 3.183 50 50 JGGA CC(C)(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)NCCSSCCC(=O)O)c1 1875388658 KTZCNMRWUNKODT-UHFFFAOYSA-N 455.023 3.003 50 50 JGGA COc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@H](c2ccco2)C3)ccc1OC(=O)N1CCOCC1 718018 PUBRIUVPRFXOHT-HJPURHCSSA-N 491.500 3.328 50 50 JGGA O=C(NNC(=O)c1ccccc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccco1 16676003 KMTGLTMYAJVSSO-GHRIWEEISA-N 454.280 3.274 50 50 JGGA C#CCOc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1cccc(Br)c1 43761098 DHDWUFXCBGROJB-FOKLQQMPSA-N 493.155 3.104 50 50 JGGA O=C(NNC(=O)[C@@H]1[C@@H](C(=O)O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl)c1ccco1 225635891 MKWHZFPIZWRBDA-BSYODDBESA-N 496.945 3.203 50 50 JGGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)sc2c1CC[C@H](C)C2 2520385 QHHFUESYTHYYBV-JHAVZTMOSA-N 458.496 3.047 50 50 JGGA COc1ccc(NC(=S)NNC(=O)[C@@H](C)n2nc(C(F)(F)F)cc2C2CC2)c(OC)c1 2794694 SVPQFDFNEGPODA-SNVBAGLBSA-N 457.478 3.375 50 50 JGGA CCOc1cc(/C=N/NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)ccc1O 15724280 KDZXYIKNFRDUBI-JFCTXRHESA-N 473.485 3.441 50 50 JGGA C=CCN1C(=O)[C@@]2(C(C#N)=C(N)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)c2ccccc21 12363559 UKDDRHUUNXIXKU-RUZDIDTESA-N 486.532 3.139 50 50 JGGA COc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@H](c2ccco2)C3)cc1OC(=O)N1CCOCC1 717449 RIOQOZJDLKYMQC-QMHKHESXSA-N 491.500 3.328 50 50 JGGA CC(C)(C)[Si](OC1CCN(Cc2ccc(B(O)O)c(F)c2)CC1)(c1ccccc1)c1ccccc1 230557498 SWYVXBNWVJVKGD-UHFFFAOYSA-N 491.488 3.047 50 50 JGGA Cc1ccc2c(c1Br)[C@@]1(C(=O)N2)C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21 1229188 IMKGWHWVFQAODT-NRFANRHFSA-N 450.248 3.188 50 50 JGGA COc1ccc(/C=N/NC(=O)CNC(=O)c2sc3ccccc3c2Cl)c(OC)c1OC 4210186 SPLCCZUELOGGCK-YSURURNPSA-N 461.927 3.461 50 50 JGGA CCCOC(=O)c1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1 239090941 HMNAADQFLXZUOG-OOXJRHCVSA-N 556.251 3.358 50 50 JGGA CC(=O)O[C@H]([C@H](O)CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C=O 169794836 PUTBIZQBKYLDAU-BSDSXHPESA-N 450.721 3.251 50 50 JGGA O=C1Nc2ccc(Br)cc2/C1=N\NC(=O)[C@@H]1COc2cc3ccccc3cc2O1 22077311 OYZPEWAUHLEEDW-SFHVURJKSA-N 452.264 3.215 50 50 JGGA O=C(N/N=C1\C(=O)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 104078502 BGFUSDLGMDMZGA-ATJXCDBQSA-N 490.388 3.092 50 50 JGGA CCOc1cc(/C=C(\C#N)C(=O)N[C@H]2CCCC[C@@H]2C)cc(Br)c1OCC(N)=O 15799354 RKYFQMGMPGZPQI-KTHCSPGMSA-N 464.360 3.314 50 50 JGGA COc1cc(/C=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)cc(Br)c1O 22933363 DDUKOQUETNBXCN-WYMPLXKRSA-N 495.805 3.085 50 50 JGGA O=C(NNC(=O)c1ccc2ccccc2n1)c1cccc(NC(=O)[C@@H]2Cc3ccccc3O2)c1 916734541 PVTINRJDABDMMB-QHCPKHFHSA-N 452.470 3.252 50 50 JGGA CCOC(=O)[C@H]1C(=O)NC(SCC(=O)NCc2ccccc2)=C(C#N)[C@H]1c1ccccc1F 729040 MQTQYNXPIGPKEN-NHCUHLMSSA-N 467.522 3.003 50 50 JGGA O=C(NNC(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc(Br)cc1 1196809 ZZLDHRGZEKYPNU-UHFFFAOYSA-N 459.321 3.357 50 50 JGGA Cc1cc(Br)c(OCC(=O)N/N=C2/C(=O)Nc3ccccc32)c(Br)c1 1234225 VCEGPFQCTOFGOF-UHFFFAOYSA-N 467.117 3.371 50 50 JGGA CCOc1ccc(C(=O)NNS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1OC 919955476 GWPXGMKIBBLEME-UHFFFAOYSA-N 487.509 3.109 50 50 JGGA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NNC(=S)NCC(C)C)c3N2)cc1 2794402 VAWOCYUMYQDKHH-JKSUJKDBSA-N 470.521 3.317 50 50 JGGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OC)c2)cc1 4293102 HVEHWIXOORMHAQ-CCVNUDIWSA-N 495.919 3.457 50 50 JGGA COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)c(OC)c3)cc2)cc1 2544242 UVTGCBGHRJGYAJ-CVKSISIWSA-N 477.473 3.020 50 50 JGGA COc1cc(/C=N/NC(=O)CCCCCCCC(=O)N/N=C/c2ccc(O)c(OC)c2)ccc1O 4527611 QQZWWNYXMGHWSI-CTVDDJEBSA-N 484.553 3.446 50 50 JGGA Cc1ccc(C(=O)COC(=O)CCN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1C 239309963 HZBUFJLPXPAAGQ-BQLFOJHWSA-N 541.236 3.197 50 50 JGGA CCCCOc1ccc(-c2n[nH]c3c2[C@]2(C(=O)N(CC(=O)O)c4ccccc42)C(C#N)=C(N)O3)cc1 8439718 AGYPNSOCGRWEGS-AREMUKBSSA-N 485.500 3.059 50 50 JGGA COc1ccc(/C=N/NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)cc1O 22146737 AEOLILNWFFPKPL-LABBUYSVSA-N 459.458 3.051 50 50 JGGA COc1cc(OC)c(OC)cc1/C=N/NC(=O)CNC(=O)c1sc2ccccc2c1Cl 4209427 GYMAQAMKHSSOGX-YSURURNPSA-N 461.927 3.461 50 50 JGGA O=C(CNC(=O)c1ccccc1I)N/N=C/c1c(Cl)cccc1Cl 2543940 DPJWLGXXFUQARU-ODCIPOBUSA-N 476.101 3.478 50 50 JGGA N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@]12C(=O)Nc1ccc(Br)cc12 4168108 IFXHMSJGHOIQPQ-CHNSCGDPSA-N 452.264 3.357 50 50 JGGA CN1C(=O)/C(=N\NC(=O)c2ccc(O)c(Br)c2)c2cc(Br)ccc21 22342662 QWNYTSPYPIGPBO-RGEXLXHISA-N 453.090 3.028 50 50 JGGA O=C(NNC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)c1ccccc1 9441787 FYIBXBFDXNPBSF-UHFFFAOYSA-N 461.902 3.032 50 50 JGGA in-vitro COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 847888 ILLVETCOYRCLHO-VULFUBBASA-N 465.462 3.099 50 50 JGGA CC(C)[C@H](C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O 239439276 ZRODEJMJIFWPBY-LACHFOGHSA-N 586.233 3.123 50 50 JGGA O=C(CC(=O)N/N=C/c1ccccc1Br)N/N=C/c1ccccc1Br 2819753 WESOHVHLJIXNLL-CLVAPQHMSA-N 466.133 3.202 50 50 JGGA COc1ccc(OCC(=O)N/N=C\c2cc(O)c(O)c(Br)c2)c(Br)c1 32565822 PQYNYNWMIKZQKT-GXHLCREISA-N 474.105 3.161 50 50 JGGA O=C(NNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 2325729976 ORUATIOEJDYJLO-QHCPKHFHSA-N 465.575 3.067 50 50 JGGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1OC 4335705 NSXKTUHEOHXAKW-CCVNUDIWSA-N 495.919 3.457 50 50 JGGA CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(OC)cc2)ccc1OC(=O)c1ccc(OC)cc1 4302943 AQFFSAQFHQTGLS-JVWAILMASA-N 491.500 3.411 50 50 JGGA COc1cccc([C@@H]2CC(=O)NC(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)=C2C#N)c1OC 12276880 ZVXSDZDDZVVICI-INIZCTEOSA-N 468.491 3.323 50 50 JGGA COc1cccc(/C=N/NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1OC 2903432 LOBFAWGYWYMQBL-PCLIKHOPSA-N 467.547 3.358 50 50 JGGA COc1ccc(N(CC(=O)N/N=C/c2c(O)ccc3ccccc23)S(C)(=O)=O)cc1Cl 2961435 LFHYLQNJGCXPME-FSJBWODESA-N 461.927 3.124 50 50 JGGA COc1ccc(O)c(/C=N/NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c1 1208139 FANJGMDTPVVESY-AFUMVMLFSA-N 460.519 3.286 50 50 JGGA CCN1C(=O)C(=NNC(=O)[C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)c2ccccc21 238899364 FZQHSHHFJRXELG-KGLIPLIRSA-N 463.563 3.031 50 50 JGGA CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)[C@]12C(=O)Nc1ccc(Br)cc12 850172 LGQQFRTXPYAZJH-QFIPXVFZSA-N 466.291 3.337 50 50 JGGA CCOc1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1 239306026 GIDXFVDEGMPFDI-GHNUZZEDSA-N 514.214 3.190 50 50 JGGA O=C(CNC(=O)c1ccccc1I)N/N=C/c1ccccc1C(F)(F)F 4347195 GOWJZRMKSFFRIN-NUGSKGIGSA-N 475.208 3.190 50 50 JGGA COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2cc(O)ccc2[N+](=O)[O-])cc1OC 32508931 UTQDJZGPXMAATH-HASMNMLKSA-N 490.472 3.239 50 50 JGGA CCn1c(SCC(=O)N/N=C/c2ccc(OC)cc2OC)nnc1-c1ccc(OC)cc1 2366721 RYEFFXMVMYEJSU-YDZHTSKRSA-N 455.540 3.233 50 50 JGGA CCOC(=O)[C@H]1C(=O)NC(SCC(=O)NC2CCCCC2)=C(C#N)[C@@H]1c1ccccc1F 12250116 HIMQGPLTRPCTDE-VQTJNVASSA-N 459.543 3.136 50 50 JGGA COc1ccccc1OCC(=O)N/N=C1\C(=O)Nc2c(Br)cc(Br)cc21 704192 XYOXGUZIBLJMAQ-UHFFFAOYSA-N 483.116 3.072 50 50 JGGA COc1cccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)/C=C/c3ccccc3)c(OC)c2)c1 2544260 FIDFGRXCKRGHSP-CQDURRFESA-N 473.485 3.411 50 50 JGGA O=C(Cc1ccccc1)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@@H](O)c1ccccc1 5317186 LERWFZRJUJJWIG-HGFJFHOVSA-N 457.446 3.040 50 50 JGGA COC(=O)c1c(NC(=S)NNC(=O)COc2ccccc2F)sc2c1CCCCC2 20220642 DKDLCQMAOBRJBW-UHFFFAOYSA-N 451.545 3.339 50 50 JGGA O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1 2530529 NINNLQUVLDZYAB-ZVHZXABRSA-N 457.939 3.348 50 50 JGGA Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2ccc(OC(=O)/C=C/c3ccccc3)cc2)cc1 4229653 NSDAJEMRJKXGIJ-YVYJZWDNSA-N 477.542 3.042 50 50 JGGA COc1ccc(/C(C)=N/NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 13154975 BZLZRDJTRMYEMP-XIEYBQDHSA-N 467.547 3.440 50 50 JGGA CCN1C(=O)C(=NNC(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)c2ccccc21 238901746 MKSRQMJUQZJSQV-UHFFFAOYSA-N 457.515 3.012 50 50 JGGA COc1cc(Br)ccc1OCC(=O)N/N=C1\C(=O)N(C)c2ccc(Br)cc21 1234373 KSQODLLEIIFTFP-XLNRJJMWSA-N 497.143 3.096 50 50 JGGA N#CC1=C(N)Oc2[nH]nc(-c3ccc(F)cc3)c2[C@@H]1c1ccc(OC(=O)N2CCOCC2)cc1 1087851 LCEVMFCGBXKFGI-LJQANCHMSA-N 461.453 3.265 50 50 JGGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3C)cc2)cc1OC 2553383 PWOXWMVGWBOOKI-RWPZCVJISA-N 475.501 3.112 50 50 JGGA COc1cccc(/C=N/NC(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)c1O 3143837 HBTXDALVYJAJCI-CSLLEYCNSA-N 458.518 3.388 50 50 JGGA CC(C)[C@H](C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O 239174627 QIIDVOHFBZRLFU-LACHFOGHSA-N 586.233 3.123 50 50 JGGA O=C(CC(=O)N/N=C/c1cccc(Br)c1)N/N=C/c1cccc(Br)c1 2819767 KCVSQIGHHBGIQX-CLVAPQHMSA-N 466.133 3.202 50 50 JGGA O=C(CNC(=O)c1ccccc1I)N/N=C/c1cccc(Cl)c1Cl 2543967 LZWCXFIHACBRPZ-ODCIPOBUSA-N 476.101 3.478 50 50 JGGA COc1cc(C(=O)NCC(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)cc(OC)c1OC 4229709 WOBWVCZXBXVIOQ-RWPZCVJISA-N 477.517 3.172 50 50 JGGA CCN1C(=O)C(=NNC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c2ccccc21 254631237 JIDGWCVWISIWRK-XDUUKZIASA-N 482.496 3.073 50 50 JGGA COc1cc(/C=N/NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc(OC)c1OC 4229863 WGHGNBUEVPLQRM-YSURURNPSA-N 461.927 3.461 50 50 JGGA COC(=O)[C@H]1C(C#N)=C(N)Oc2cc(OS(=O)(=O)c3cc(Cl)ccc3Cl)ccc21 1857799067 MKRVWGQKXCAGHF-MRXNPFEDSA-N 455.275 3.104 50 50 JGGA COc1ccc(N(CC(=O)N/N=C/c2ccc(N(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 2903382 BPRSJCFIBAJZJA-KOEQRZSOSA-N 466.563 3.107 50 50 JGGA C[C@@]1(C(=O)N/N=C2\C(=O)Nc3cccc(Br)c32)CC1(Br)Br 20568282 YUWKJIGPEZPNCX-LBPRGKRZSA-N 479.954 3.118 50 50 JGGA COc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)[C@H](C)Oc1cccc(C(F)(F)F)c1 12380733 UFVOQUFBDGVWEP-JTQLQIEISA-N 458.418 3.407 50 50 JGGA CCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3C)cc2)cc1 2553468 TVJPQIRLXLOOTI-LQKURTRISA-N 459.502 3.493 50 50 JGGA O=C(N/N=C/c1coc2ccccc2c1=O)C(=O)Nc1ccccc1C(=O)Nc1ccccc1 4282081 GBPFTOPQKROWKA-VULFUBBASA-N 454.442 3.134 50 50 JGGA COc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(F)cc4)c32)ccc1OCCN1CCOCC1 16382230 SEKJCGHTWXCVLX-QFIPXVFZSA-N 491.523 3.154 50 50 JGGA C/C(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=N/NC(=O)c1ccccc1I 12342916 YKDMCPZTEZBOFV-JAIQZWGSSA-N 466.235 3.334 50 50 JGGA COc1ccc(OCC(=O)N/N=C2/C(=O)Nc3ccc(Br)cc32)c(Br)c1 716785 CVHAOYYZBMXLSK-UHFFFAOYSA-N 483.116 3.072 50 50 JGGA COc1ccc(OCC(=O)N/N=C2\C(=O)Nc3c(Br)cc(C)cc32)c(Br)c1 14921554 JLHULFVBXDLGNZ-UHFFFAOYSA-N 497.143 3.380 50 50 JGGA Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NNC(=O)Cc2c[nH]c3ccccc23)cc1 753057520 GTGQNEOPAMVROX-UHFFFAOYSA-N 451.486 3.179 50 50 JGGA CCn1c(SCC(=O)N/N=C/c2cc(OC)c(OC)cc2OC)nnc1-c1ccc(OC)cc1 2359931 KDDSSQPIYPIGTE-ZMOGYAJESA-N 485.566 3.242 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccccc3Cl)cc2OC)cc1 2519964 LBDOQHQQDUIEMQ-CCVNUDIWSA-N 495.919 3.457 50 50 JGGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3)cc2OC)cc1 2544240 MHMHEMAHFWBQNP-WGOQTCKBSA-N 461.474 3.402 50 50 JGGA O=C(O)CCSSCCNC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 1875388608 IDNFSEAMIKMROJ-UHFFFAOYSA-N 458.558 3.212 50 50 JGGA C/C(=N\NC(=O)c1c(C)nnn1-c1nonc1N)c1ccc(OCc2c(F)cccc2Cl)cc1 25783411 KOHUYSLKXLPESP-OPEKNORGSA-N 484.879 3.066 50 50 JGGA CC(=O)OCC(=O)[C@@]1(OO)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@@]21C 1772491805 RLPYBDPXYUMMPL-GDMLKGSYSA-N 474.550 3.443 50 50 JGGA CCOc1cc(/C=N/NC(=O)c2cncc(Br)c2)cc(I)c1O 1234876 WBNROOQRPZPQHH-KPSZGOFPSA-N 490.095 3.317 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(C)cc3)cc2OC)cc1 2532096 PNRYYLVINACURG-RWPZCVJISA-N 475.501 3.112 50 50 JGGA COc1ccc(/C=N/NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 2901162 UOSITHFJMUAPBQ-LFVJCYFKSA-N 453.520 3.049 50 50 JGGA CCCCOc1ccc(-c2n[nH]c3c2[C@]2(C(=O)N(CC(=O)OC)c4ccccc42)C(C#N)=C(N)O3)cc1 8439716 QTPUDUPWTVOFCJ-HHHXNRCGSA-N 499.527 3.148 50 50 JGGA O=C1S/C(=C\c2ccc(OCc3cccc(B(O)O)c3)cc2)C(=O)N1Cc1ccc(F)cc1 170132987 VTNKMYWFWQTEHE-XKZIYDEJSA-N 463.295 3.321 50 50 JGGA in-vitro CC(=O)Oc1ccc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Br)cc2)c(OC(C)=O)c1 1216418 UOIWUFCLICEFMQ-VTGBELTLSA-N 463.284 3.217 50 50 JGGA C[C@H](Cn1cc([N+](=O)[O-])cn1)C(=O)NNC(=O)c1cccc(COc2ccc(Cl)cc2)c1 2785950 GPNDBVKKNSDWTJ-CQSZACIVSA-N 457.874 3.121 50 50 JGGA COC(=O)c1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(C)cc2)cc1 4282915 RAOXINCZDGSFCM-CVKSISIWSA-N 458.474 3.123 50 50 JGGA CN1C(=O)/C(=N/NC(=O)[C@@H]2COc3cc4ccccc4cc3O2)c2cc(Br)ccc21 16677544 NPKQJGMKKWETMY-YVTHNELYSA-N 466.291 3.239 50 50 JGGA COc1cccc(C(=O)NNC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)c1 1426567 ALQJGQIRIIMVRY-UHFFFAOYSA-N 455.396 3.499 50 50 JGGA CCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3F)cc2)cc1 2553132 BDGIXSZARCLEIF-RWPZCVJISA-N 463.465 3.324 50 50 JGGA C=CCOc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1ccc(OCC)cc1 2552947 XIVZNLALNABMKF-ZMOGYAJESA-N 460.328 3.293 50 50 JGGA CC(C)OC(=O)c1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1 239235838 WUTOVEXOWYVNNE-CGSCVGBMSA-N 556.251 3.357 50 50 JGGA CC(C)[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O 239248045 XXXGUKWKJAIYRU-RVHXCRBFSA-N 541.236 3.215 50 50 JGGA Cc1cc(C(=O)NCCSSCCC(=O)O)cc(C)c1OCC(=O)N1CCCCC1 1875388515 FDOKQZQUENRWDY-UHFFFAOYSA-N 454.614 3.281 50 50 JGGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(C)cc3)c(OC)c2)cc1 2532012 DVMYHNDHKPWZPV-RWPZCVJISA-N 475.501 3.112 50 50 JGGA COc1cc(/C=N/NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)cc(OC)c1O 22147207 LCMVQLNXHWYGSA-QXFNRMSRSA-N 489.484 3.059 50 50 JGGA CC(C)(C)c1ccc(OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)c(Br)c1 1071385 GNRZNMIDLACTAI-UHFFFAOYSA-N 450.289 3.495 50 50 JGGA C/C(=N\NC(=O)[C@@H](NC(=O)c1ccccc1)c1nnc(O)c2ccccc12)c1ccc([N+](=O)[O-])cc1 9065067 LVIGJWRKTYQBJW-QYJQOTDOSA-N 484.472 3.255 50 50 JGGA CCn1c(SCC(=O)N/N=C/c2cc(OC)ccc2OC)nnc1-c1ccc(OC)cc1 2330724 HLIYZVHPVLHFNC-YDZHTSKRSA-N 455.540 3.233 50 50 JGGA COc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)c(OC)c3)cc2)cc1 2584806 ZEQMBAGXTZQGNP-CVKSISIWSA-N 464.474 3.461 50 50 JGGA O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 22034037 VCVLXCIKKRVUMN-FOKLQQMPSA-N 450.842 3.102 50 50 JGGA C/C(=N\NC(=O)c1c([N+](=O)[O-])c(C)nn1C)c1ccc(NC(=O)c2ccc(Br)o2)cc1 667392 GWLCIJODMXYMAG-LSHDLFTRSA-N 489.286 3.399 50 50 JGGA COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)CNC(=O)c3ccccc3Cl)c2)cc1 2542608 YVLNLALOHDKROK-MZJWZYIUSA-N 465.893 3.448 50 50 JGGA O=C(Cc1ccccc1)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@H](O)c1ccccc1 5317183 LERWFZRJUJJWIG-UALAHMJOSA-N 457.446 3.040 50 50 JGGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(N(C)C)cc2)sc2c1CC[C@@H](C)C2 4231368 MFFXINLCPNGPIG-FIKYGGOLSA-N 456.568 3.204 50 50 JGGA Cc1cc(Br)cc2c1N(C)C(=O)/C2=N\NC(=O)COc1cccc(Br)c1 8826549 WYJIRNZDIFQZIN-JWGURIENSA-N 481.144 3.396 50 50 JGGA CCS(=O)(=O)N1CCC[C@H](C(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)C1 13320600 IWGFKNDQQOZVMU-RASHHNMQSA-N 452.580 3.201 50 50 JGGA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NNC(=S)NC[C@H]4CCCO4)cc3N2)cc1C 239275120 BFEAXHOGVSHWQR-SOLBZPMBSA-N 496.559 3.448 50 50 JGGA CCOc1cc(/C=N/NC(=O)CNC(=O)c2ccc(F)cc2)ccc1OC(=O)c1ccc(OC)cc1 4329992 MJIOZTDCJDESEN-WKULSOCRSA-N 493.491 3.332 50 50 JGGA NNC(=O)CN[C@H](c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1 55450270 RZRQQJABHYNOKL-OAQYLSRUSA-N 453.340 3.370 50 50 JGGA COc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2ccco2)C3)ccc1OC(=O)N1CCOCC1 718016 PUBRIUVPRFXOHT-MWTRTKDXSA-N 491.500 3.328 50 50 JGGA COc1ccc(N(CC(=O)N/N=C/c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)cc1 6296384 ZIQBGXNJPVRJKF-PCLIKHOPSA-N 483.546 3.058 50 50 JGGA CN1C(=O)[C@]2(C(C#N)=C(N)N(c3ccc(Br)cn3)C3=C2C(=O)CCC3)c2ccccc21 1422454 LCLITPHBONQHJJ-QHCPKHFHSA-N 476.334 3.279 50 50 JGGA CCN1C(=O)[C@@]2(C(C#N)=C(N)N(c3ccc(F)c(Cl)c3)C3=C2C(=O)OC3)c2ccccc21 12412009 BIZPAPGYHSBCIN-HSZRJFAPSA-N 450.857 3.108 50 50 JGGA biogenic C/C(=N\NC(=O)c1nn(C)cc1I)c1ccc(NC(=O)c2ccoc2C)cc1 673540 HHCVZKBPJMEADZ-SSDVNMTOSA-N 491.289 3.332 50 50 JGGA CCOc1cc(/C=N/NC(=O)CNC(=O)c2ccc(F)cc2)ccc1OC(=O)c1ccccc1 2542889 AWZPQBFGIGFFTP-RWPZCVJISA-N 463.465 3.324 50 50 JGGA COc1cccc(/C=N/NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1OC 2901465 RUIKYKODLZDWDV-PCLIKHOPSA-N 467.547 3.045 50 50 JGGA CCOc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccc(OC)cc3)[C@@H](C(=O)OC)C(=O)N2)cc1 220952799 BTRJKHXGYMIMBV-FCHUYYIVSA-N 495.557 3.204 50 50 JGGA O=C(OC[C@H]1O[C@H](Cl)C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 34215378 POTGITUQPKNDER-BBWFWOEESA-N 450.787 3.239 50 50 JGGA CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cccc(OC)c2O)cc1 2520348 NIQKHRQOBLKWIB-CVKSISIWSA-N 476.489 3.141 50 50 JGGA O=C(NNC(=S)Nc1ccn(Cc2ccccc2F)n1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 13960037 IWWPUUNGSHNVPM-LJQANCHMSA-N 484.576 3.439 50 50 JGGA CC(C)(C)OC(=O)NC[C@@H](Oc1ccc(F)cc1)C(=O)NCCSSCCC(=O)O 1875388417 AJNYGAZMVOFXPE-OAHLLOKOSA-N 462.565 3.070 50 50 JGGA Cc1ccc(C(=O)COC(=O)CCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1C 239309966 HZBUFJLPXPAAGQ-JNYDFHNISA-N 541.236 3.197 50 50 JGGA COC(=O)c1cc(NC(=S)NNC(=O)C(c2ccccc2)c2ccccc2)cc(C(=O)OC)c1 2230436 VJBCRIOEKBOXEI-UHFFFAOYSA-N 477.542 3.410 50 50 JGGA Cc1ccc(N2C[C@H](C(=O)NNC(=O)c3ccc(Br)cc3)CC2=O)cc1Cl 1072078 OGCFOASKZWWJLE-CYBMUJFWSA-N 450.720 3.225 50 50 JGGA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NNC(=S)NCc4ccco4)c3N2)cc1 2794159 BOZHYJVKSIJHEF-SJORKVTESA-N 494.499 3.454 50 50 JGGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)/C=C/c3ccccc3)c(OC)c2)cc1 4327595 OFAILHSESNXFEQ-UZMFEDERSA-N 487.512 3.203 50 50 JGGA C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H](CC[C@H]4[C@@H]5C/C(=N\NC(N)=O)[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H]43)[C@]2(C)O)C1 252695060 UILOSARPFFZCST-SFHIVAGFSA-N 486.701 3.342 50 50 JGGA biogenic COc1ccc(-c2n[nH]c3c2[C@@]2(C(=O)Nc4ccc(C)c(Br)c42)C(C#N)=C(N)O3)cc1 4166690 SZPRKTWLYGMOGT-JOCHJYFZSA-N 478.306 3.481 50 50 JGGA Cc1cc2c(cc1Br)NC(=O)/C2=N\NC(=O)c1ccccc1I 12275561 HZFINMHHUXNOHH-UHFFFAOYSA-N 484.091 3.448 50 50 JGGA COc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)[C@@H](C)Oc1cccc(C(F)(F)F)c1 12380734 UFVOQUFBDGVWEP-SNVBAGLBSA-N 458.418 3.407 50 50 JGGA COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OCC(=O)Nc1cc([N+](=O)[O-])ccc1C 4179011 ZCDLYWLKUOBWET-BRJLIKDPSA-N 463.450 3.088 50 50 JGGA COc1cc(C#N)c(NC(=O)c2ccc(S(=O)(=O)N(CCCl)CCCl)cc2)cc1OC 1429253 MIXBPJMAKXSPMR-UHFFFAOYSA-N 486.377 3.296 50 50 JGGA O=C(NNC(=O)[C@H]1[C@H](C(=O)O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl)c1ccco1 225635975 MKWHZFPIZWRBDA-DOAZQSFWSA-N 496.945 3.203 50 50 JGGA COc1ccc(OC[C@@]23O[C@H]4[C@H](O)[C@@H](O2)[C@@]2(CCCO2)[C@@H](O3)[C@@H]4O[Si](C)(C)C(C)(C)C)cc1 257358712 VXDKXVXRLKHWSY-JTSGVHQASA-N 480.630 3.225 50 50 JGGA O=C(NNC(=S)Nc1ccn(Cc2ccccc2F)n1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 13960038 IWWPUUNGSHNVPM-IBGZPJMESA-N 484.576 3.439 50 50 JGGA COc1ccccc1/C=C1\SC(=O)N(CCC(=O)NNC(=O)c2ccccc2Cl)C1=O 13471669 WMCUTWXBQLZYQB-ATVHPVEESA-N 459.911 3.236 50 50 JGGA O=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1 4282505 RDVHBGKRRVDSBZ-BRJLIKDPSA-N 464.865 3.410 50 50 JGGA CC(C)[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br 239248046 XXXGUKWKJAIYRU-VMTNDDMJSA-N 541.236 3.215 50 50 JGGA Cc1cc(F)c2c(c1)C(=NNC(=O)c1cccc(NN=C3C(=O)Nc4c(F)cc(C)cc43)c1)C(=O)N2 914772183 NBXCTLLQCUJAHW-UHFFFAOYSA-N 488.454 3.436 50 50 JGGA CCOc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1 4260922 SGBNVFNQEXONLD-WGOQTCKBSA-N 461.474 3.402 50 50 JGGA CC(C)[Si]1(C(C)C)OC[C@@H]2O[C@H](n3ccc(N)nc3=O)[C@@H](O)[C@H]2O[Si](C(C)C)(C(C)C)O1 254301880 KPNSXQNKDQMBAW-LEAZDLGRSA-N 485.730 3.040 50 50 JGGA COc1cc(-c2n[nH]c3ccc(/C=C(\C#N)C(=O)NC(C)(C)CO)cc23)cc(OC)c1OC 117484579 FCCMYBKAZCDQGX-LZYBPNLTSA-N 450.495 3.050 50 50 JGGA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3O)cc2)cc1 4231961 DIWNKRMAYGMRJR-LPYMAVHISA-N 454.464 3.174 50 50 JGGA C[C@H](OC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br)C(=O)c1cccc(Cl)c1 239439074 ZJSPIIMPGSCDAA-OERNCDFHSA-N 547.627 3.232 50 50 JGGA O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1 2530415 GFMIGKDBTFJBCK-ZVHZXABRSA-N 457.939 3.348 50 50 JGGA COc1ccccc1NCc1nnc(SCC(=O)NN)n1-c1ccc(Cl)cc1Cl 70461102 MDZLLWAKOAIQGP-UHFFFAOYSA-N 453.355 3.277 50 50 JGGA CC(C)Sc1nnc(N2C(N)=C(C#N)[C@@]3(C(=O)Nc4ccccc43)C3=C2CCCC3=O)s1 12401677 VGLPGULQDVLOEL-JOCHJYFZSA-N 464.576 3.450 50 50 JGGA COc1ccc(/C=N/NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c(O)c1 22146826 YCSBNVIJPLDCCL-QKTCINTBSA-N 459.458 3.051 50 50 JGGA CCOc1cc(/C=N\NC(=O)CNc2ccccc2C)cc(I)c1O 32603861 KUIDSXCLTBSEEL-FBHDLOMBSA-N 453.280 3.266 50 50 JGGA CCN1C(=O)C(=NNC(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](C)C4)c2ccccc21 238899365 FZQHSHHFJRXELG-UONOGXRCSA-N 463.563 3.031 50 50 JGGA O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)NNC(=O)c1ccncc1 8857626 MLCSWLBIPPTMPB-DTQAZKPQSA-N 460.606 3.366 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cccc(C)c3)cc2OC)cc1 4260444 XXKOFTBOTJIFJK-RWPZCVJISA-N 475.501 3.112 50 50 JGGA COc1nn([C@H](C)C(=O)N/N=C(\C)c2cccc(NC(=O)c3ccc(C)o3)c2)cc1[N+](=O)[O-] 8453893 AXKZZLXOCIUNBK-JMKVTYIUSA-N 454.443 3.055 50 50 JGGA N#C/C(=C\c1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1)c1nc2ccccc2[nH]1 8649107 FENLBYHKIDETIU-QGOAFFKASA-N 460.494 3.208 50 50 JGGA COc1ccc(OC)c(-c2n[nH]c3c2[C@@H](c2cc(OC)c(OC)c(OC)c2)C(C#N)=C(N)O3)c1 16286243 MZBPAXFAEVTELH-IBGZPJMESA-N 464.478 3.338 50 50 JGGA CC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@H](Br)[C@H]2[S@@]1=O 39014306 MHQYJIDSSLKVOK-QNNATBOGSA-N 462.365 3.161 50 50 JGGA C[C@H](NC(=O)[C@H](C)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)c1ccccc1 239038755 DWFABGMGTSVDRG-RFXRTTFBSA-N 498.215 3.030 50 50 JGGA COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccco2)c2cc(C)cc(C)c2)cc1OC 2907645 ZFZWWNJHINQHFW-ZVHZXABRSA-N 471.535 3.259 50 50 JGGA CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@H]3C[C@H](Cl)C4=CC(=O)C=C[C@]4(C)[C@]34O[C@@H]4C[C@@]12C 71769693 PCBVHODFLLFQHK-AVASYOCJSA-N 490.980 3.275 50 50 JGGA O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N/N=C\c1cc2c(cc1Br)OCO2 32632322 GXMKZCVAXZZABA-SWNXQHNESA-N 456.636 3.269 50 50 JGGA Cc1ccc(N2C[C@@H](C(=O)NNC(=O)c3ccc(Br)cc3)CC2=O)cc1Cl 1072076 OGCFOASKZWWJLE-ZDUSSCGKSA-N 450.720 3.225 50 50 JGGA Cc1nn(-c2ccccc2)c(O)c1/C=N/NC(=O)COc1ccc(Br)cc1[N+](=O)[O-] 1234582 CDGDGVGFZWNOBW-UFFVCSGVSA-N 474.271 3.086 50 50 JGGA N#CC1=C(N)N(Nc2cc(=O)[nH]nc2-c2ccccc2)C2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2 12376883 YAZHVJJBCPOHLQ-DEOSSOPVSA-N 494.511 3.293 50 50 JGGA CCOc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)ccc1OCc1ccc(C(=O)OC)o1 9015377 QEJYBWQHYMMGSD-HXUWFJFHSA-N 450.451 3.294 50 50 JGGA CCOC(=O)c1ccc(NC(=O)C2=C(C)NC(SCC(N)=O)=C(C#N)[C@H]2c2ccccc2)cc1 12250142 SCQIJAKHDRXNPX-JOCHJYFZSA-N 476.558 3.416 50 50 JGGA O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1 4230113 ZRIONOAFDUWMIV-ZMOGYAJESA-N 471.901 3.400 50 50 JGGA CCSc1nnc(N2C(N)=C(C#N)[C@]3(C(=O)Nc4ccc(C)cc43)C3=C2CCCC3=O)s1 12412587 TZNRYMUCPJIWHU-QFIPXVFZSA-N 464.576 3.370 50 50 JGGA COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)c(OC)c2)cc1 4347151 IPQMPAFDVRPTBR-CVKSISIWSA-N 477.473 3.020 50 50 JGGA CCOc1cc(/C=C(\C#N)C(=O)N[C@@H]2CCCC[C@@H]2C)cc(Br)c1OCC(N)=O 2970571 RKYFQMGMPGZPQI-ZTNIANCHSA-N 464.360 3.314 50 50 JGGA Cc1cccc(C(=O)NCC(=O)N/N=C/c2cc(Br)cc(Br)c2O)c1 4210078 IOINXZVCSAHCRN-ODCIPOBUSA-N 469.133 3.106 50 50 JGGA CCOC(=O)COc1c(Br)cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1OC 1110412 INTRKLRPGOYVIN-GOSISDBHSA-N 477.311 3.214 50 50 JGGA Cc1ccc2c(c1Br)[C@]1(C(=O)N2)C(C#N)=C(N)Oc2[nH]nc(-c3ccc4c(c3)OCO4)c21 718445 BHPKIIGRTCYGHM-JOCHJYFZSA-N 492.289 3.201 50 50 JGGA O=C(CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)OCC(=O)c1ccc(Cl)cc1 239402641 QWBHGFZENYETJL-OOLZNYFQSA-N 547.627 3.234 50 50 JGGA O=C1OC(=O)[C@@]23[C@@H]4[C@@H]5CC[C@H](Br)[C@@H]5[C@@H]5[C@H]4[C@H]4[C@H]([C@@H]6CC[C@H](Br)[C@@H]6[C@@H]42)[C@]153 254800437 SUCSRMYAWNBEFQ-DQKNQXCUSA-N 468.185 3.387 50 50 JGGA O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N/N=C1\C(=O)Nc2ccccc21 1207791 HMBWOVQOLGNMGN-UHFFFAOYSA-N 454.515 3.499 50 50 JGGA O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)NNC(=O)c1ccccc1Br 1207948 BEDHPZDPPAOUIC-GDNBJRDFSA-N 476.377 3.112 50 50 JGGA C=CCOc1ccc(/C=N/NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)c(OCC=C)c1 8826694 MNRHARHYTDXCTP-WLXKGNRNSA-N 487.578 3.130 50 50 JGGA COc1ccc(/C=N/NC(=O)/C(=C\c2ccc(OC)c(OC)c2)NC(=O)c2ccccc2)cc1O 22077486 NGJGROVNFKUHEM-NSMIAFOJSA-N 475.501 3.339 50 50 JGGA O=C(NCc1ccc2c(c1)CCC2)NNC(=O)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1 1317870596 BWYYVXQYYJECIN-UHFFFAOYSA-N 467.533 3.021 50 50 JGGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2coc3ccccc3c2=O)sc2c1CC[C@@H](C)C2 4260975 PZPCBDYZAFAEQD-OBPDLJBASA-N 481.530 3.245 50 50 JGGA CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2ccco2)C(C#N)=C(SCC(N)=O)N1 9458384 GFHJMIXKKXPQAD-GOSISDBHSA-N 451.533 3.442 50 50 JGGA COC(=O)[C@@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2OC(C)(C)O[C@H]2O1 169836496 KCESJVNFMJBKGF-UFPGJGBJSA-N 470.638 3.373 50 50 JGGA Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1cccc(OCc2c(Cl)cccc2Cl)c1 2541984 WEXUQLXXYNLRNI-PGGKNCGUSA-N 487.307 3.191 50 50 JGGA O=C(CCNC(=O)c1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O 2870128 GUGAWUIVTIXPAP-UFFVCSGVSA-N 469.133 3.187 50 50 JGGA CS(=O)(=O)c1ccc(SSc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c([N+](=O)[O-])c1 1646858 POSDVNCXZKFYDW-UHFFFAOYSA-N 464.524 3.109 50 50 JGGA COc1cc(C(=O)NCC(=O)N/N=C/c2cccc(OCc3ccccc3)c2)cc(OC)c1OC 4354320 QVYXRUDRUZDMOL-RWPZCVJISA-N 477.517 3.172 50 50 JGGA COc1ccc(N(CC(=O)N/N=C/c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 2898651 SWRSVGQUNPLKDV-LFVJCYFKSA-N 453.520 3.049 50 50 JGGA NNC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1 55450267 RZRQQJABHYNOKL-NRFANRHFSA-N 453.340 3.370 50 50 JGGA CCN1C(=O)C(=NNC(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)c2ccccc21 238899366 FZQHSHHFJRXELG-ZIAGYGMSSA-N 463.563 3.031 50 50 JGGA COc1cc(NS(=O)(=O)c2ccc(N/C=C(\C=O)c3nc4ccccc4o3)cc2)nc(OC)n1 8398425 KUNVZTVDRSKENH-WYMLVPIESA-N 481.490 3.088 50 50 JGGA O=C(COc1ccc(Br)cc1Cl)NNC(=S)Nc1ccc2c(c1)OCCO2 20494154 GCWGIVWKUMLWJA-UHFFFAOYSA-N 472.748 3.270 50 50 JGGA C[C@H](C(=O)Nc1ccc(I)cc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O 239309055 HEQHKAOHQZEJFX-AFXLEZPWSA-N 596.057 3.396 50 50 JGGA O=C(Cc1cccs1)NNC(=O)C1CCN(Cc2ncc(C(F)(F)F)cc2Cl)CC1 263639717 FZJPZLUQNALEPQ-UHFFFAOYSA-N 460.909 3.417 50 50 JGGA O=C(N/N=C/c1ccccc1[N+](=O)[O-])/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 22146964 AYFIAIYCMQPESD-RQDKJQQVSA-N 458.430 3.245 50 50 JGGA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3cc4ccccc4[nH]c3=O)cc2)cc1 9716298 IXQNZXKQJWVWIO-MFKUBSTISA-N 460.515 3.401 50 50 JGGA O=C(COc1cccc(Br)c1)N/N=C1\C(=O)Nc2ccc(Br)cc21 1234259 LPHIZXJBNJQRTG-UHFFFAOYSA-N 453.090 3.063 50 50 JGGA O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1cc([N+](=O)[O-])ccc1O 38169374 KAUFQNNEPPCUOZ-ZMOGYAJESA-N 475.490 3.186 50 50 JGGA N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc(OC(=O)N2CCOCC2)cc1 1068062 ACXIPEUJTOZROE-OPAMFIHVSA-N 461.474 3.319 50 50 JGGA CC(C)=CCC/C(C)=C/C=N/NC(=O)c1nnn(-c2nonc2N)c1-c1cccc([N+](=O)[O-])c1 2187779 GIMPXSVBCNCRLB-JGZQNSPISA-N 465.474 3.216 50 50 JGGA CCOc1ccc(-c2cc(C(=O)N/N=C/c3cc(OC)c(OC(C)=O)c(OC)c3)[nH]n2)cc1 25623562 IEBRNIBSUSUQIS-ZMOGYAJESA-N 452.467 3.182 50 50 JGGA COc1ccc(C(=O)NCC(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3)c2)cc1OC 2542975 XBTWXWLECBMZSW-CCVNUDIWSA-N 495.919 3.457 50 50 JGGA CC1(C)CC(=O)C2=C(C1)N(N1CCOCC1)C(N)=C(C#N)[C@H]2c1ccc(Br)cc1 8415693 AOEJMORQEPPZFJ-LJQANCHMSA-N 457.372 3.433 50 50 JGGA COC(=O)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@@H](O)c1ccc(Cl)c(Cl)c1 5316218 WNADIFSABGZVDP-ZGWJWYQGSA-N 466.237 3.344 50 50 JGGA O=C1Nc2ccc(Br)cc2/C1=N\NC(=O)[C@H]1COc2cc3ccccc3cc2O1 22077313 OYZPEWAUHLEEDW-GOSISDBHSA-N 452.264 3.215 50 50 JGGA O=C(N/N=C/c1cc(O)c(Br)cc1Br)[C@@H]1COc2ccccc2O1 22590451 HSWSAIFQYJYICD-RWXDYVFQSA-N 456.090 3.207 50 50 JGGA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)NNc3cnc4ccccc4n3)cc2)C1 1197132278 JYDXOHMAOMHWCB-HZPDHXFCSA-N 454.556 3.445 50 50 JGGA CCO[C@@H]1C[C@](NC(=O)OC(C)(C)C)(C(=O)NCCSSCCC(=O)O)C1(C)C 1875388543 GAXIGRFASXGOGD-YJYMSZOUSA-N 450.623 3.057 50 50 JGGA COc1cc([C@H]2CC(=O)NC(SCC(=O)Nc3ccccc3)=C2C#N)cc(OC)c1OC 9109652 YPUBRZHHIIMZMR-MRXNPFEDSA-N 453.520 3.423 50 50 JGGA N#CC1=C(N)N(Nc2cc(=O)[nH]nc2-c2ccccc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(O)cc1 12376880 BWVWFEPHGPSUQA-HSZRJFAPSA-N 466.501 3.270 50 50 JGGA CCS(=O)(=O)N1CCC[C@@H](C(=O)N/N=C/c2cn(Cc3cccc(OC)c3)c3ccccc23)C1 13320594 APVZCZKQDMNPPI-XYCMHOAJSA-N 482.606 3.210 50 50 JGGA CCOc1cc(/C=N/NC(=O)c2cc(C)n[nH]2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 8411709 LOLHPEWRKGQZMN-SRZZPIQSSA-N 454.399 3.489 50 50 JGGA C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCCC[C@@H]1C)c1ccc(-c2ccccc2)cc1 25783621 TYATYFRYXOKJHR-HUBIJBKKSA-N 499.579 3.428 50 50 JGGA Cc1cccc(NC(=O)CN2C(=O)/C(=N\NC(=O)c3cccc([N+](=O)[O-])c3)c3ccccc32)c1 100511439 AKJPINULTDFSTR-ROMGYVFFSA-N 457.446 3.023 50 50 JGGA O=C(O)COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1 4260316 HYHLZOOGPWVXEC-LGJNPRDNSA-N 494.891 3.145 50 50 JGGA CCOc1cc([C@H]2CC(=O)NC(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)=C2C#N)ccc1O 9494127 WHBLNLBSLOHCGH-MRXNPFEDSA-N 468.491 3.410 50 50 JGGA CCOC(=O)CN1C(=O)/C(=N\NC(=O)c2csc(C)c2C)c2cc(Br)ccc21 20167677 NFRJFSRLKBPZEZ-FXBPSFAMSA-N 464.341 3.171 50 50 JGGA C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1cc(Sc2ccc(Cl)cc2)cc([N+](=O)[O-])c1 25580869 KPQJLWAJUITMSH-VXLYETTFSA-N 476.862 3.100 50 50 JGGA COc1ccc(OC)c(S(=O)(=O)NNC(=O)Nc2ccc(Br)cc2Cl)c1 1120435 PADQNTMYOSBLCN-UHFFFAOYSA-N 464.725 3.135 50 50 JGGA O=C(O)c1cc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)ccc1Cl 238997470 AIFPQPZOOAEVOZ-PIQGMWHKSA-N 477.536 3.321 50 50 JGGA O=C(O)CCSSCCNC(=O)c1ccccc1OCC(=O)Nc1ccccc1F 1875388510 DWLSFIJDKPVVLT-UHFFFAOYSA-N 452.529 3.429 50 50 JGGA CCO[C@H]1C[C@](NC(=O)OC(C)(C)C)(C(=O)NCCSSCCC(=O)O)C1(C)C 1875388541 GAXIGRFASXGOGD-DJJJIMSYSA-N 450.623 3.057 50 50 JGGA COc1ccc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1CN1CCN(c2ccc(F)cc2)CC1 9009589 RMRMZYPGKLMUFK-DEOSSOPVSA-N 474.540 3.406 50 50 JGGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1OC 4330366 LBVNYWZDUBLYRI-RWPZCVJISA-N 475.501 3.112 50 50 JGGA CN(CC(=O)NNC(=O)c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl 2862615 LHTVNXVVJCSIIL-UHFFFAOYSA-N 472.394 3.373 50 50 JGGA C/C(CC(=O)Nc1cccc(I)c1)=N\NC(=O)COc1ccccc1C 8856258 RRTBSHWCKJUPRY-HYARGMPZSA-N 465.291 3.499 50 50 JGGA C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)NNc3cnc4ccccc4n3)cc2)C1 1197132277 JYDXOHMAOMHWCB-HOTGVXAUSA-N 454.556 3.445 50 50 JGGA CC(=O)Nc1ccc([C@@H](O)/C(=N\NC(=O)c2ccncc2)c2nc3ccc(Cl)cc3nc2O)cc1 5398773 LAATZYAHJKFREW-GNJDFURQSA-N 490.907 3.210 50 50 JGGA CC(C)Sc1nnc(N2C(N)=C(C#N)[C@@]3(C(=O)N(C)c4ccccc43)C3=C2CCCC3=O)s1 12401675 ONMKLYYHOSHMNP-HSZRJFAPSA-N 478.603 3.474 50 50 JGGA Cc1ccc(C(=O)COC(=O)CCN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1C 239309965 HZBUFJLPXPAAGQ-IXFQNSDBSA-N 541.236 3.197 50 50 JGGA Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3)c2)cc1 2521670 QEMGQSAMOGNHQU-AFUMVMLFSA-N 485.949 3.296 50 50 JGGA C/C(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=N\NC(=O)c1cccc(I)c1 12343222 GPFDLYOTHCQGEQ-RGVLZGJSSA-N 466.235 3.334 50 50 JGGA C[C@@]1(C(=O)N/N=C2\C(=O)Nc3cc(Br)ccc32)CC1(Br)Br 20568284 CECUAWQFQGHBBK-LBPRGKRZSA-N 479.954 3.118 50 50 JGGA CCOc1ccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1 239306027 GIDXFVDEGMPFDI-PHXWWZTKSA-N 514.214 3.190 50 50 JGGA COC(=O)CN1C(=O)[C@@]2(C(C#N)=C(N)Oc3[nH]nc(-c4ccc(Cl)c(Cl)c4)c32)c2ccccc21 718442 CTTBVPJSTUFQET-HSZRJFAPSA-N 496.310 3.275 50 50 JGGA Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccc(Cl)c3)cc2)cc1 4209398 OTMPCPHPVPMGDB-AFUMVMLFSA-N 485.949 3.296 50 50 JGGA Cc1cc(C)nc(NC(=O)NS(=O)(=O)Nc2ccccc2OC(F)(F)[C@@H](F)Cl)n1 3109421 SEMPASIYNGWOBK-GFCCVEGCSA-N 453.830 3.078 50 50 JGGA CCOc1cc(/C=N/NC(=O)[C@@H](O)c2ccccc2)c(Br)c(Br)c1O 1187842 HIBOINDFHSMCHC-FULVDIRDSA-N 472.133 3.500 50 50 JGGA Cc1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1 239331249 KIYFNBKONQMDDJ-SYKZFDGZSA-N 484.188 3.100 50 50 JGGA O=C(N/N=C/c1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1cccc([N+](=O)[O-])c1 2842404 CEGPFPOOCPIKHY-RNIAWFEPSA-N 460.406 3.031 50 50 JGGA CCN1C(=O)[C@]2(C(C#N)=C(N)N(c3ccc(F)c(Cl)c3)C3=C2C(=O)OC3)c2ccccc21 12412010 BIZPAPGYHSBCIN-QHCPKHFHSA-N 450.857 3.108 50 50 JGGA biogenic CCOc1cc(/C=C(\C#N)C(=O)Nc2sc(C(=O)N(C)C)c(C)c2C(=O)OC)ccc1O 20175736 PSQDLAFSLHTRRQ-NTEUORMPSA-N 457.508 3.195 50 50 JGGA CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4[C@H](Br)C(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 257347756 SUYDMLDXAOBPDP-MUFLWIDXSA-N 483.399 3.014 50 50 JGGA O=C(CSCc1ccc(Br)cc1)NNC(=S)Nc1ccc2c(c1)OCCO2 20457945 KOHRSFUEOLGEEX-UHFFFAOYSA-N 468.398 3.471 50 50 JGGA C[C@@H](Sc1nnc(CNc2ccc(Br)cc2)n1C)C(=O)N/N=C/c1ccccn1 2764202 AYDWMPJXGJPVRA-HJQVIKLGSA-N 474.388 3.216 50 50 JGGA COC(=O)c1c(NC(=S)NNC(=O)c2cc(Br)cs2)sc2c1CCC2 20220656 YRGNNFKPOFFGHX-UHFFFAOYSA-N 460.400 3.479 50 50 JGGA CSCC[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br 239105230 IBJXLVDWIALGNG-JTJGHLKYSA-N 573.303 3.312 50 50 JGGA C#CCOc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1ccc(OCCC)cc1 4347417 RDAHZBRMAFZFKG-AFUMVMLFSA-N 472.339 3.130 50 50 JGGA CC(C)(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccco2)c(Br)c1 2866162 IZSJWGOUKICXFL-UHFFFAOYSA-N 454.346 3.054 50 50 JGGA CCOC(=O)c1ccc(N2C(=O)[C@@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)cc1 239439131 ZMCAMQAZBWWFOZ-MQYQWHSLSA-N 459.134 3.290 50 50 JGGA Cc1cc(-n2c(C)cc(C(=O)NNC(=O)c3ccc(Cn4nnc(-c5ccccc5)n4)cc3)c2C)no1 877224670 ZUIGZUNDIWNVKU-UHFFFAOYSA-N 496.531 3.167 50 50 JGGA COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(C)cc2)cc1OC 4259442 LIZCHGZXGRIWBA-CVKSISIWSA-N 460.490 3.353 50 50 JGGA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNS(=O)(=O)c3ccccc3)cc2)cc1 4282568 KPOFOTONBBHOML-YZSQISJMSA-N 495.557 3.123 50 50 JGGA COc1ccc(OCC(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2O)c(Br)c1 22343030 FYMPQVSIQLJDDF-SSDVNMTOSA-N 459.300 3.187 50 50 JGGA CCS(=O)(=O)N1CCC[C@@H](C(=O)N/N=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)C1 13320785 CVAAHBURAVRHCZ-XDEFOSFOSA-N 479.606 3.110 50 50 JGGA C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H](CC[C@H]4[C@@H]5C/C(=N\NC(N)=O)[C@H]6C[C@H](O)CC[C@@]6(C)[C@H]5C[C@H]43)[C@]2(C)O)C1 252695059 UILOSARPFFZCST-KTUBTEEHSA-N 486.701 3.342 50 50 JGGA biogenic C/C(=N/NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(NC(=O)CN2CCCCC2)cc1 34133211 YAKLJGZUQIHUFL-IWIPYMOSSA-N 468.470 3.081 50 50 JGGA C/C(=N/NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)c1cccc(NC(=O)c2cccnc2)c1 13147044 VIFABAPHKMCVAF-DICXZTSXSA-N 473.449 3.234 50 50 JGGA CC(=O)OCC(=O)[C@@]1(OO)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@@]21C 1772491807 RLPYBDPXYUMMPL-RGSOXJRSSA-N 474.550 3.443 50 50 JGGA CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c(Br)c1 2551797 LOXCHGYHSUCBHT-UHFFFAOYSA-N 495.355 3.195 50 50 JGGA COc1ccc(C(=O)NNC(=O)COc2ccc3ccccc3c2Br)cc1OC 2867178 LEUIWLOCDRMEDL-UHFFFAOYSA-N 459.296 3.460 50 50 JGGA COc1ccc(N(CC(=O)N/N=C(\C)c2ccccc2O)S(=O)(=O)c2ccccc2)cc1 2903411 JWUSKVNPLLOAOW-JJIBRWJFSA-N 453.520 3.137 50 50 JGGA CN(C)N1C(N)=C(C#N)[C@]2(C(=O)N(Cc3cccc(F)c3)c3ccccc32)C2=C1CCCC2=O 12413949 OJAUNYKZYGIVHM-SANMLTNESA-N 457.509 3.103 50 50 JGGA O=C(N/N=C(/C[C@H](C(=O)O)C1=CN[C@@H]2C=CC=C[C@@H]12)c1ccccc1)c1ccc([N+](=O)[O-])cc1 828431561 NHKJRIYCZUGCLY-ZXOPMNTMSA-N 458.474 3.418 50 50 JGGA COc1ccc(Cl)c(NC(=O)NNC(=O)c2ccn(S(=O)(=O)c3ccc(C)cc3)c2)c1 1875341619 ZSMNLTLYIPUIPO-UHFFFAOYSA-N 462.915 3.162 50 50 JGGA CCn1c(SCC(=O)N/N=C/c2c(OC)cc(OC)cc2OC)nnc1-c1ccccc1 2219505 ZIIOKQMJZBHJKN-YDZHTSKRSA-N 455.540 3.233 50 50 JGGA O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cc(Br)cc(Br)c1O 16310700 XQTFQWDHBIIUAL-UBKPWBPPSA-N 459.050 3.295 50 50 JGGA O=C(CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br)Nc1cccc(C(F)(F)F)c1 239038438 DEMWVQANCKHZPI-SLQSZJTJSA-N 524.131 3.422 50 50 JGGA Cc1cc(C(=O)N/N=C2\C(=O)N(CCc3ccccc3)c3ccc(Br)cc32)[nH]n1 18284255 YLWBUAJTTVCLIR-PLRJNAJWSA-N 452.312 3.204 50 50 JGGA Cc1ccc(C(=O)N/N=C2\C(=O)N(Cc3ccccc3)c3ccc([N+](=O)[O-])cc32)cc1[N+](=O)[O-] 25782968 MZZBVFNRTHMWGK-FLFQWRMESA-N 459.418 3.492 50 50 JGGA CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1 169795240 KPNSXQNKDQMBAW-VBSBHUPXSA-N 485.730 3.040 50 50 JGGA in-vitro CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C(N)=C(C#N)[C@H]2c1cccs1 2226132 CSLBLXZLNLFDHR-IBGZPJMESA-N 454.577 3.336 50 50 JGGA O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1ccc(OC(=O)c2cccc3ccccc23)cc1 2520054 MCFBCCNIQYBBKS-WPWMEQJKSA-N 487.537 3.488 50 50 JGGA COc1cc(/C=N/NC(=O)CNC(=O)c2ccccc2C)ccc1OC(=O)c1ccc(C)cc1 2542679 ABACYQNOHSQBKZ-RWPZCVJISA-N 459.502 3.411 50 50 JGGA COc1cc([C@@H]2OC3=C(C(=O)CC(C)(C)C3)C(N)=C2C#N)cc(I)c1O 9994592 JUDHPRIJCFWCGF-SFHVURJKSA-N 466.275 3.456 50 50 JGGA COc1cc(/C=N/NC(=O)CNC(=O)c2cccc(C)c2)ccc1OC(=O)c1ccc(C)cc1 2597683 VVAKXUDRUDIXNF-RWPZCVJISA-N 459.502 3.411 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(C)cc3)cc2)cc1OC 2544206 ULAJQQPFFSUXPJ-CVKSISIWSA-N 461.474 3.320 50 50 JGGA CCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc(I)c1O 23283616 KLHFTKOSGSIJGK-GIJQJNRQSA-N 455.208 3.068 50 50 JGGA COCCCNC(=S)NNC(=O)c1ccc(COc2ccc(Br)cc2Cl)o1 2793788 CKHWNPNTEQFQFJ-UHFFFAOYSA-N 476.780 3.420 50 50 JGGA COc1cc(/C=N/NC(=O)CNC(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccc(C)cc1 2532142 IXEABGVQVFFGKC-RWPZCVJISA-N 459.502 3.411 50 50 JGGA COc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(C)cc2)c(OC)c1 2518561 WBZRWVYDNJKGKI-CVKSISIWSA-N 461.474 3.320 50 50 JGGA COc1cccc(/C=N/NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c1O 1211017 WGBZPKMPCIIJGJ-AFUMVMLFSA-N 460.519 3.286 50 50 JGGA CSc1nnc(N2C(N)=C(C#N)[C@@]3(C(=O)Nc4ccc(F)cc43)C3=C2CC(C)(C)CC3=O)s1 12402238 KPILGQLKRWKOKF-JOCHJYFZSA-N 482.566 3.446 50 50 JGGA C[C@H](C(=O)Nc1ccc(I)cc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O 239309056 HEQHKAOHQZEJFX-KBZSNJJRSA-N 596.057 3.396 50 50 JGGA COc1ccc(N(CC(=O)N/N=C/c2cccc(OC)c2OC)S(=O)(=O)c2ccccc2)cc1 2901991 CEXSORPAGBXSMJ-PCLIKHOPSA-N 483.546 3.058 50 50 JGGA COc1ccc(/C=N/NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 2907056 VZDUETDXUFGCPG-LFVJCYFKSA-N 453.520 3.404 50 50 JGGA CCn1c(SCC(=O)N/N=C/c2ccc(OC)c(OC)c2)nnc1-c1ccc(OC)cc1 2335897 WNHUZQOVDMYFTA-YDZHTSKRSA-N 455.540 3.233 50 50 JGGA C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H](CC[C@H]4[C@@H]5C/C(=N\NC(N)=O)[C@H]6C[C@@H](O)CC[C@@]6(C)[C@H]5C[C@H]43)[C@]2(C)O)C1 252695057 UILOSARPFFZCST-AUXGLZASSA-N 486.701 3.342 50 50 JGGA biogenic COC(=O)C1=C(C)OC(N)=C(C#N)[C@]12C(=O)N(Cc1cccc(Br)c1)c1ccccc12 664338 OPRAZELMXGDLOS-QHCPKHFHSA-N 480.318 3.405 50 50 JGGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC)c(OC)c2)sc2c1CC[C@H](C)C2 2520288 KTNNMFRPICUGKE-ZGUVFNMESA-N 473.551 3.156 50 50 JGGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3OC)cc2)cc1 2542783 MSZOVNDSGJSBRK-WGOQTCKBSA-N 461.474 3.402 50 50 JGGA CCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccccc2OCc2ccc(C(=O)OC)cc2)cc1 4327166 RGBKYHIQEDJHOY-MUFRIFMGSA-N 489.528 3.331 50 50 JGGA COc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(Cl)c(Cl)c4)c32)ccc1OCC(N)=O 1127476 BUQRSTWEKIYXIN-GOSISDBHSA-N 486.315 3.474 50 50 JGGA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NNC(=S)NCc4ccco4)c3N2)cc1 2794162 BOZHYJVKSIJHEF-DLBZAZTESA-N 494.499 3.454 50 50 JGGA CC(C)COC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1 239308789 GYWXSICAJPQQMS-RFPOMQOQSA-N 556.251 3.216 50 50 JGGA COc1cc([C@H]2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccc4)c(=O)c32)cc(OC)c1OC 724054 QSVVYSCPOVHFOC-QFIPXVFZSA-N 459.502 3.449 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C)cc2OC)cc1 2530397 DAGSSKYLMGKDEA-CVKSISIWSA-N 461.474 3.320 50 50 JGGA O=C(N/N=C/c1cc(Br)ccc1O)N/N=C/c1cc(Br)ccc1O 1040463 UXBYQJIQRYVDEN-NDILIQOGSA-N 456.094 3.290 50 50 JGGA biogenic O=C(NNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cccc(Cl)c1)c1nnc(O)c2ccccc12 726156441 FYGBTFRUQPCWCH-GKCIPKSASA-N 493.951 3.223 50 50 JGGA COc1ccc(N(CC(=O)N/N=C/c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 2902492 CZCLFVIUHZNDFC-PCLIKHOPSA-N 483.546 3.058 50 50 JGGA COC(=O)c1ccc(/C=N/NC(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)cc1 2940397 UZDSVEKCFDUFLR-WTIJGKOKSA-N 470.529 3.460 50 50 JGGA C/C(=N\NC(=O)c1c(C)nnn1-c1nonc1N)c1ccc(OCc2cccc3ccccc23)cc1 25783881 MRIGNXDMCKNKPI-JFLMPSFJSA-N 482.504 3.427 50 50 JGGA COc1cc(Br)ccc1OCC(=O)N/N=C1\C(=O)Nc2c(C)cc(Br)cc21 14920145 LHWLVQWLLHQJAV-UHFFFAOYSA-N 497.143 3.380 50 50 JGGA C=CCc1cccc(C=NNC(=O)[C@H](NC(=O)c2ccccc2)c2nnc(O)c3ccccc23)c1O 252677857 ACTCENUMCMNYEF-HSZRJFAPSA-N 481.512 3.391 50 50 JGGA COC(=O)CN1C(=O)[C@]2(C(C#N)=C(N)Oc3[nH]nc(-c4ccc(Cl)c(Cl)c4)c32)c2ccccc21 718440 CTTBVPJSTUFQET-QHCPKHFHSA-N 496.310 3.275 50 50 JGGA COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2c(C)cc(O)cc2O)cc1OC 16677548 ZYSKLDRMNLGZNC-SRGJNHRASA-N 475.501 3.345 50 50 JGGA O=C(CNS(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1 4259494 MDHHMGRFXOVKNV-DHRITJCHSA-N 489.912 3.127 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(Cl)cc3)cc2OC)cc1 2520230 YCYZJOINYPYDJM-CCVNUDIWSA-N 495.919 3.457 50 50 JGGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(O)cc3O)cc2OC)cc1 2542931 UEDGEXUYIMQFSE-AFUMVMLFSA-N 450.447 3.488 50 50 JGGA O=C(N/N=C\c1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 32666311 WBRNOIBUUZJVGK-STZFKDTASA-N 450.358 3.388 50 50 JGGA CCn1c(SCC(=O)N/N=C/c2ccc(OC(C)=O)c(OC)c2)nnc1-c1ccccc1 863999 RTPBCHOBSMNTGY-YDZHTSKRSA-N 453.524 3.141 50 50 JGGA CCc1c(C(=O)NNC(=S)Nc2sc(C(=O)N(C)C)c(C)c2C(=O)OC)csc1C 20191661 FBMWOZJBZCSORC-UHFFFAOYSA-N 468.626 3.109 50 50 JGGA COc1cc(OC)c(C(=O)Nc2ccc(Cl)cc2[C@@H](NCC(=O)NN)c2ccccc2)cc1OC 241942306 ULMHTQKHPPDZLZ-DEOSSOPVSA-N 498.967 3.287 50 50 JGGA COc1ccc(-n2c(SCC(=O)NNC(=O)c3ccccc3C)nnc2-c2ccncc2)cc1 1127065 DMGQONVNOXEMKX-UHFFFAOYSA-N 474.546 3.200 50 50 JGGA CCSc1nnc(N2C(N)=C(C#N)[C@@]3(C(=O)Nc4ccc(C)cc43)C3=C2CCCC3=O)s1 12412586 TZNRYMUCPJIWHU-JOCHJYFZSA-N 464.576 3.370 50 50 JGGA CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1 239402590 QUXJVDNTSOQQFK-JNWWKETESA-N 471.145 3.146 50 50 JGGA Cc1cc(C)nc(NNC(=O)c2cc(S(=O)(=O)NCc3cccnc3)c(Cl)cc2Cl)n1 747149665 JJWVNBJBOFHERM-UHFFFAOYSA-N 481.365 3.031 50 50 JGGA Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1 2542009 XVRFFJUGPUZJPO-PGGKNCGUSA-N 487.307 3.191 50 50 JGGA COc1ccc(NC(=S)NNC(=O)[C@H](C)Oc2ccc(Br)cc2)c(OC)c1 2857082 QQKSBPXCZXLHAT-NSHDSACASA-N 454.346 3.251 50 50 JGGA CCOC(=O)[C@H]1C(=O)NC(SCC(=O)NCc2ccccc2)=C(C#N)[C@@H]1c1ccccc1F 729038 MQTQYNXPIGPKEN-LEWJYISDSA-N 467.522 3.003 50 50 JGGA COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(C)cc3)c(OC)c2)cc1 33787036 CSJJUSQKGPPKRJ-CVKSISIWSA-N 461.474 3.320 50 50 JGGA Cc1cccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1 169693249 UNCGHKOJAIRPRK-LZFSPRGISA-N 484.188 3.100 50 50 JGGA CC(C)(C)OC(=O)NC[C@H](Oc1ccc(F)cc1)C(=O)NCCSSCCC(=O)O 1875388416 AJNYGAZMVOFXPE-HNNXBMFYSA-N 462.565 3.070 50 50 JGGA CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(OC)c(OC)c2)cc1 4260885 GMAKMBKYFNDZFQ-JVWAILMASA-N 490.516 3.444 50 50 JGGA COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cnccn2)cc1 2543968 WKTZPHWBYVLWER-BHGWPJFGSA-N 455.268 3.231 50 50 JGGA CSCC[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O 239105231 IBJXLVDWIALGNG-OKHGNKNBSA-N 573.303 3.312 50 50 JGGA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NNC(=S)NC[C@@H]4CCCO4)cc3N2)cc1C 20613829 BFEAXHOGVSHWQR-XYJFISCASA-N 496.559 3.448 50 50 JGGA CC1([C@@]2(O)CC[C@@H]3[C@@H]4CC[C@H]5[C@@H](Cl)C6(CC[C@]5(C)[C@H]4[C@H](O)C[C@]32C)OCCO6)OCCO1 71769722 SOMJPTPNORTWMD-HGCXTQEHSA-N 471.034 3.454 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccccc3C)cc2)cc1OC 2544488 HSOLKLIFEYXACO-RWPZCVJISA-N 475.501 3.112 50 50 JGGA COC(=O)c1ccc(/C=N/NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 2898583 VOUCHYRLYSOCOG-PCLIKHOPSA-N 465.531 3.127 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccccc3[N+](=O)[O-])cc2OC)cc1 4282214 JOKOFDZYLRMGDL-AFUMVMLFSA-N 479.445 3.360 50 50 JGGA O=C1Nc2ccc(Br)cc2/C1=N/NC(=O)C(O)(c1ccccc1)c1ccccc1 8756011 OTNSMLWAQGDIPC-UHFFFAOYSA-N 450.292 3.158 50 50 JGGA CCOc1cc(/C=C(\C#N)C(=O)N[C@@H]2CCCC[C@H]2C)cc(Br)c1OCC(N)=O 15799356 RKYFQMGMPGZPQI-OXKJMQHMSA-N 464.360 3.314 50 50 JGGA COC(=O)[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2OC(C)(C)O[C@H]2O1 169836493 KCESJVNFMJBKGF-TVZXLZGTSA-N 470.638 3.373 50 50 JGGA CCOc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)c(OC)c3)cc2)cc1 4347079 VOQVDPIGSRLTDL-JVWAILMASA-N 491.500 3.411 50 50 JGGA CCN(CC)c1ccc(/C=N/NC(=O)CC(=O)N/N=C/c2ccc(N(CC)CC)cc2)cc1 16667552 LMFBBHOCODWVQZ-BFNWXZRRSA-N 450.587 3.370 50 50 JGGA COc1ccc(C(=O)Nc2ccc(Cl)cc2[C@H](NCC(=O)NN)c2ccccc2)c(OC)c1OC 170618404 SQYHLEYQEPISIT-JOCHJYFZSA-N 498.967 3.287 50 50 JGGA O=C(COc1ccc(Cl)cc1Br)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 1189738 IEXBKGLZHBGVPA-KPSZGOFPSA-N 456.636 3.269 50 50 JGGA CCOc1cc(/C=N/NC(=O)c2ccc(O)cc2O)ccc1OC(=O)c1ccc(OC)cc1 2543000 MFCGQOLENJKAMQ-AFUMVMLFSA-N 450.447 3.488 50 50 JGGA Cc1ccc(N(CC(=O)N/N=C/c2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1 2898297 WMEGJILLMJLYMJ-ZVHZXABRSA-N 451.504 3.069 50 50 JGGA Cc1ccc2cc(/C=N/NC(=O)CNS(=O)(=O)c3ccc(Cl)cc3)c(Cl)nc2c1 19912727 ITWVUYPVOYXSRY-LSHDLFTRSA-N 451.335 3.279 50 50 JGGA COc1ccc(OC[C@]23O[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O2)[C@]2(CCCO2)[C@H](O3)[C@H]4O)cc1 257358710 VXDKXVXRLKHWSY-FGOBHCRRSA-N 480.630 3.225 50 50 JGGA CCCOC(=O)c1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1 239090939 HMNAADQFLXZUOG-CGSCVGBMSA-N 556.251 3.358 50 50 JGGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1 4302541 ZLFZBTIACNTKHU-MZJWZYIUSA-N 465.893 3.448 50 50 JGGA C=CCOc1ccc(/C=N/NC(=O)C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)cc1 25583883 UERLCQIJVTYBHR-ZVHZXABRSA-N 455.536 3.457 50 50 JGGA CC(=O)O[C@@H]1C=CO[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1OC(C)=O 169794844 HGWFRQHLOUXHGQ-UBFVSLLYSA-N 468.622 3.339 50 50 JGGA COc1ccc(C(=O)Nc2ccc(Cl)cc2[C@@H](NCC(=O)NN)c2ccccc2)c(OC)c1OC 170618405 SQYHLEYQEPISIT-QFIPXVFZSA-N 498.967 3.287 50 50 JGGA CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cc3ccccc3[nH]c2=O)cc1 25782600 MVHXVZGLRWJLFV-LQKURTRISA-N 497.511 3.268 50 50 JGGA C[C@H](Sc1nnc(CNc2ccc(Br)cc2)n1C)C(=O)N/N=C/c1ccccn1 2764200 AYDWMPJXGJPVRA-HKNSOBRKSA-N 474.388 3.216 50 50 JGGA N#CC1=C(N)N(Nc2cc(=O)[nH]nc2-c2ccccc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(O)cc1 12376881 BWVWFEPHGPSUQA-QHCPKHFHSA-N 466.501 3.270 50 50 JGGA O=C(CSCc1ccccc1Br)NNC(=S)Nc1ccc2c(c1)OCCO2 20495161 KIJRXIFCZYUSCD-UHFFFAOYSA-N 468.398 3.471 50 50 JGGA CCOc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)c(OC)c2)cc1 4259409 RTRLZRYBQJUARR-JVWAILMASA-N 491.500 3.411 50 50 JGGA COc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1OC(=O)N1CCOCC1 717447 RIOQOZJDLKYMQC-WAIKUNEKSA-N 491.500 3.328 50 50 JGGA N#C/C(=C\c1cccn1S(=O)(=O)c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(F)cc1 61944514 GUCUORSUHTZMBW-YBFXNURJSA-N 461.452 3.111 50 50 JGGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(F)cc3)cc2)cc1 2542921 KGWRMJMBBWHYBC-RWPZCVJISA-N 463.465 3.324 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cccc(C)c3)cc2OC)cc1 2520267 CNAGNRFXUBGQMO-CVKSISIWSA-N 461.474 3.320 50 50 JGGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cccc(OC)c3)cc2)cc1 2544257 XOMSUMWAPGPGQU-WGOQTCKBSA-N 461.474 3.402 50 50 JGGA Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cc3ccccc3[nH]c2=O)cc1 4229169 WDBXTLMSQYBBKA-JFLMPSFJSA-N 467.485 3.178 50 50 JGGA Cc1cc(Br)c2c(c1)[C@]1(C(=O)N2C)C(C#N)=C(N)Oc2[nH]nc(-c3ccccc3)c21 1123990 UIJYKVBWFDVRBB-QFIPXVFZSA-N 462.307 3.496 50 50 JGGA O=C(O)COc1ccc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 2521890 POKRJLKINPEJGE-ZMOGYAJESA-N 487.921 3.368 50 50 JGGA COc1ccc(N(CC(=O)N/N=C/c2ccccc2O)S(=O)(=O)c2ccccc2)cc1Cl 2906679 RGZGDZRLLANEHQ-ZVHZXABRSA-N 473.938 3.400 50 50 JGGA CCn1c(SCC(=O)N/N=C/c2cc(OC)c(OC(C)=O)c(OC)c2)nc2ccccc21 12413817 PKVSFNSMGVGBQG-FSJBWODESA-N 456.524 3.241 50 50 JGGA Cc1ccc(C(=O)COC(=O)CCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1C 239309967 HZBUFJLPXPAAGQ-YZEAIEHJSA-N 541.236 3.197 50 50 JGGA CC(C)CC(=O)NNC(=O)c1ccc(Oc2ccc(C(=O)NNC(=O)CC(C)C)cc2)cc1 59602919 XJWOADQGBCTJCX-UHFFFAOYSA-N 454.527 3.093 50 50 JGGA NC(=O)[C@H](n1nnnc1-c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 101011956 TWUDVKGAYBKKEB-HHHXNRCGSA-O 464.489 3.318 50 50 JGGA COC(=O)c1ccc(/C=N/NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 2907479 XVMLWAIHRAQBIS-PCLIKHOPSA-N 481.530 3.182 50 50 JGGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(OC)cc3)cc2OC)cc1 4329599 VIUDDVUXXCJXKK-JVWAILMASA-N 491.500 3.411 50 50 JGGA CCn1c(SCC(=O)N/N=C/c2ccc(OC)c(OC)c2OC)nnc1-c1ccc(OC)cc1 25540346 BACIHRDLAKLTSD-ZMOGYAJESA-N 485.566 3.242 50 50 JGGA O=C(CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)OCC(=O)c1ccc(Br)cc1 239433142 XGUCYBSMXYOBLR-HPKFOSBRSA-N 592.078 3.343 50 50 JGGA O=C(N/N=C/c1ccncc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1 4258839 MGCXZGPBGHEDDV-ZMOGYAJESA-N 466.295 3.185 50 50 JGGA CCOc1c(OC)cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc5c(c4)OCO5)c32)cc1OC 8855022 KUIKPGWPJGAAAT-IBGZPJMESA-N 462.462 3.439 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cccc(Cl)c3)cc2)cc1OC 4287127 RQXIXYHMHRSFQA-CCVNUDIWSA-N 495.919 3.457 50 50 JGGA N=C1O[C@H](c2cccc([N+](=O)[O-])c2)C(=N\NC(=O)c2ccccc2)/C1=N/NC(=O)c1ccccc1 25573578 DEKXVRMWDOTGNW-OEIAXNBGSA-N 470.445 3.215 50 50 JGGA C[C@H](OC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)C(=O)c1cccc(Cl)c1 239439072 ZJSPIIMPGSCDAA-IUYJAUMKSA-N 547.627 3.232 50 50 JGGA CSc1nnc(N2C(N)=C(C#N)[C@]3(C(=O)N(C)c4ccccc43)C3=C2CC(C)(C)CC3=O)s1 12402253 JWONKPBASJDSLV-QHCPKHFHSA-N 478.603 3.331 50 50 JGGA CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cccc(OC)c2)cc1 2520411 CILMBNAXHAELTP-WGOQTCKBSA-N 460.490 3.435 50 50 JGGA CCn1c(SCC(=O)N/N=C/c2cccc(OC)c2OC)nnc1-c1ccc(OC)cc1 2327840 WLLMMDDVSOGWTC-YDZHTSKRSA-N 455.540 3.233 50 50 JGGA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)NNc3cnc4ccccc4n3)cc2)C1 1197132279 JYDXOHMAOMHWCB-IYBDPMFKSA-N 454.556 3.445 50 50 JGGA Cc1cc(=O)oc2cc(NC(=S)NNC(=O)C(O)(c3ccccc3)c3ccccc3)ccc12 2855902 FGVQMDVZEDMXBK-UHFFFAOYSA-N 459.527 3.355 50 50 JGGA CCOC(=O)[C@@H]1C(=O)NC(SCC(=O)NC2CCCCC2)=C(C#N)[C@H]1c1ccccc1F 12250119 HIMQGPLTRPCTDE-UXHICEINSA-N 459.543 3.136 50 50 JGGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(C)cc3)cc2)cc1 2544497 OXMQURMRODJCNR-LQKURTRISA-N 459.502 3.493 50 50 JGGA Cc1ccc(C)c(C(=O)COC(=O)CCN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)c1 239287461 CVSLOFTYQTXNNZ-IXFQNSDBSA-N 541.236 3.197 50 50 JGGA COc1cc(/C=N/NC(=O)CNC(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccccc1 3115535 WCNRBXMUHSTGIR-MZJWZYIUSA-N 465.893 3.448 50 50 JGGA Cc1ccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1 239331247 KIYFNBKONQMDDJ-LZFSPRGISA-N 484.188 3.100 50 50 JGGA CCOC(=O)c1c(C)n(C)c2ccc(OCC(=O)NN=Cc3c[nH]c4c(C(=O)O)cccc34)cc12 252680052 VBCGLGMWTJMQJA-UHFFFAOYSA-N 476.489 3.372 50 50 JGGA COC(=O)[C@H]1C(=O)NC(SCC(=O)NC2CCCCC2)=C(C#N)[C@@H]1c1ccc(Cl)cc1 2836928 RWEGTLVSBWOWJD-RBUKOAKNSA-N 461.971 3.260 50 50 JGGA CCS(=O)(=O)N1CCC[C@H](C(=O)N/N=C/c2cn(Cc3cccc(OC)c3)c3ccccc23)C1 13320596 APVZCZKQDMNPPI-WNFNFYEPSA-N 482.606 3.210 50 50 JGGA CCN1C(=O)C(=NNC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)c2ccccc21 238950651 ZGAIPMMHRAGCKK-UHFFFAOYSA-N 457.515 3.012 50 50 JGGA O=C(N/N=C/c1cc(Br)ccc1O)C(=O)Nc1ccccc1OC(F)(F)C(F)F 2870258 CACWPPWNCCXMRE-LIMNOBDPSA-N 478.196 3.480 50 50 JGGA COC(=O)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@H](O)c1ccc(Cl)c(Cl)c1 5316216 WNADIFSABGZVDP-GMPVXANTSA-N 466.237 3.344 50 50 JGGA CCc1ccc(/C(C)=N/NC(=O)[C@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)cc1 22205528 HNOVZWXYIYNRDM-FNLZXBKISA-N 467.529 3.497 50 50 JGGA O=C(Cc1ccccc1)N/N=C/c1cc(Br)cc(I)c1O 1229811 VIZPAFAPWRIRRA-GIJQJNRQSA-N 459.081 3.452 50 50 JGGA COc1ccccc1C(=O)N/N=C1\C(=O)N(C)c2c(Br)cc(Br)cc21 1234381 PDCLNSZXNCRVFM-ZHZULCJRSA-N 467.117 3.331 50 50 JGGA O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)NNC(=O)c1ccc([N+](=O)[O-])cc1 2381777 HBFAEFSIQVRLPO-RVDMUPIBSA-N 476.561 3.099 50 50 JGGA CCOc1cc(/C=N/NC(=O)C(=O)Nc2cccc(OC)c2)ccc1OC(=O)c1ccc(OC)cc1 4330257 JUBXONXYYILGEP-JVWAILMASA-N 491.500 3.411 50 50 JGGA COC(=O)c1ccc(COc2ccccc2/C=N/NC(=O)C(=O)Nc2cccc(OC)c2)cc1 4331040 PRWUMHLZWTYXER-CVKSISIWSA-N 461.474 3.150 50 50 JGGA C[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O 239125146 JZSHMHJIFVMRNU-KDAYCLEISA-N 547.627 3.232 50 50 JGGA COc1ccc(OCC(=O)N/N=C2/C(=O)Nc3c(Br)cc(Br)cc32)cc1 859709 QMUDRCGAYRHMIY-UHFFFAOYSA-N 483.116 3.072 50 50 JGGA COc1ccc(/C=N\NC(=O)CCCCCC(=O)N/N=C/c2ccc(OC)c(OC)c2)cc1OC 34772694 MEXIQFMNBIVOSK-WVZLMVLXSA-N 484.553 3.272 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(Cl)cc3)cc2)cc1OC 2530327 DTFVKMUXFJRONM-CCVNUDIWSA-N 495.919 3.457 50 50 JGGA CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(O)c(OC)c2)cc1 4230306 XEMHYPDBUOSLMA-CVKSISIWSA-N 476.489 3.141 50 50 JGGA COc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)c(OC)c2)cc1 4261269 NMUDMIBONWACIK-CVKSISIWSA-N 464.474 3.461 50 50 JGGA CCOc1cccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2CC)c1O 2340188 KRZAASGYOGUQOV-YDZHTSKRSA-N 455.540 3.320 50 50 JGGA COC(=O)c1ccc(COc2ccccc2/C=N/NC(=O)CNC(=O)c2ccc(C)cc2)cc1 4330492 BXVBAFPZJJMJSR-RWPZCVJISA-N 459.502 3.241 50 50 JGGA COc1cc(C(=O)NCC(=O)N/N=C/c2ccccc2OCc2ccccc2)cc(OC)c1OC 4210262 CSDYMLZVMOTVRC-RWPZCVJISA-N 477.517 3.172 50 50 JGGA Cc1ccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1 239331250 KIYFNBKONQMDDJ-XFAWMHGWSA-N 484.188 3.100 50 50 JGGA CCCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccccc2I)cc1 3104979 REIDSFKPHONGHP-UHFFFAOYSA-N 465.291 3.495 50 50 JGGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccccc3C)cc2)cc1 2542969 GJYJKKLGTRRRSS-LQKURTRISA-N 459.502 3.493 50 50 JGGA Cc1ccc(-c2nnc(-c3ccc(C(=O)NNC(=O)C4CCN(c5ncccn5)CC4)cc3)o2)cc1 728889775 QDGRKUMJXUMUBP-UHFFFAOYSA-N 483.532 3.180 50 50 JGGA CC(=O)Nc1ccc(/C=C/c2ccc(N=C=S)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 3915614 YJCCSLGGODRWKK-NSCUHMNNSA-N 454.507 3.043 50 50 JGGA in-vitro O=C(N/N=C\c1cc(Br)cc(I)c1O)c1ccc([N+](=O)[O-])cc1 23549889 VCCNVYLKFDBQGY-IDUWFGFVSA-N 490.051 3.431 50 50 JGGA C[C@]1(C(=O)N/N=C2\C(=O)Nc3cc(Br)ccc32)CC1(Br)Br 20568285 CECUAWQFQGHBBK-GFCCVEGCSA-N 479.954 3.118 50 50 JGGA Cc1cc2c(cc1Br)NC(=O)[C@]21C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21 756421 KBAVYPMFUUJLNW-NRFANRHFSA-N 450.248 3.188 50 50 JGGA Cc1oc(/C=N/NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1Br 2970792 NKRKMNRBJRHGIR-QGMBQPNBSA-N 493.177 3.029 50 50 JGGA Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NNC(=S)NC[C@H]4CCCO4)cc3N2)cc1C 239275119 BFEAXHOGVSHWQR-RYRKJORJSA-N 496.559 3.448 50 50 JGGA CCn1c(SCC(=O)N/N=C/c2ccc(OC)c(OC)c2OC)nnc1-c1ccccc1 25586305 DECYOCROFZCSRW-YDZHTSKRSA-N 455.540 3.233 50 50 JGGA CC(C)[Si]1(C(C)C)OC[C@@H]2O[C@H](n3ccc(N)nc3=O)[C@@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1 229710870 KPNSXQNKDQMBAW-FFGOWVMKSA-N 485.730 3.040 50 50 JGGA CSc1nnc(N2C(N)=C(C#N)[C@@]3(C(=O)N(C)c4ccccc43)C3=C2CC(C)(C)CC3=O)s1 12402252 JWONKPBASJDSLV-HSZRJFAPSA-N 478.603 3.331 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccccc3[N+](=O)[O-])cc2)cc1OC 2584691 ADYUZZFEBFTXGP-AFUMVMLFSA-N 479.445 3.360 50 50 JGGA CCOc1cc(/C=N/NC(=O)C(=O)Nc2cccc(OC)c2)ccc1OC(=O)c1ccccc1 2544142 DIBDJBRGZOMUSB-WGOQTCKBSA-N 461.474 3.402 50 50 JGGA O=C(CNC(=O)c1ccccc1I)N/N=C/c1c(O)ccc2ccccc12 2544289 KTLCPDOEFRWNOW-FOKLQQMPSA-N 473.270 3.030 50 50 JGGA COC(=O)CN1C(=O)/C(=N/NC(=O)[C@@H]2CC2(c2ccccc2)c2ccccc2)c2ccccc21 15685916 RMEOBOCNAUNERO-ARENAHDKSA-N 453.498 3.033 50 50 JGGA CN1C(=O)/C(=N/NC(=O)COc2c(Cl)cc(Cl)cc2Cl)c2cc([N+](=O)[O-])ccc21 16133987 UXRTVKCWYDTRRM-PXLXIMEGSA-N 457.657 3.431 50 50 JGGA CCOc1cc(/C=C(\C#N)C(=O)Nc2sc(C(=O)N(C)C)c(C)c2C(=O)OC)ccc1OC(C)=O 20175812 HWEAEYODKBYTKV-MHWRWJLKSA-N 499.545 3.415 50 50 JGGA O=C(CN1C(=O)/C(=N\NC(=O)c2ccccc2O)c2ccccc21)Nc1ccc(Br)cc1 8935102 YIMZUTLUDPRFPF-QLYXXIJNSA-N 493.317 3.274 50 50 JGGA COc1ccc(C(=O)Nc2cc(Cl)ccc2[C@@H](NCC(=O)NN)c2ccccc2)c(OC)c1OC 170619451 IOUIRQDCAQHLGC-QFIPXVFZSA-N 498.967 3.287 50 50 JGGA O=C(N/N=C/c1cccc(Oc2ccccc2)c1)C(=O)Nc1ccccc1C(=O)N1CCOCC1 4229651 MECVKNDCVHMPKJ-OVVQPSECSA-N 472.501 3.040 50 50 JGGA CCOc1ccc(OC)cc1/C=N/NC(=O)COc1ccc(I)cc1 1230242 ZKTIEDZVNXMPJH-RGVLZGJSSA-N 454.264 3.228 50 50 JGGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)sc2c1CC[C@@H](C)C2 4282515 QHHFUESYTHYYBV-VTGBELTLSA-N 458.496 3.047 50 50 JGGA O=C(Cc1ccc(Br)cc1)Nc1cccc(C(=O)NNC(=O)c2ccncc2)c1 915280335 QWGKDHCJWFXRDL-UHFFFAOYSA-N 453.296 3.100 50 50 JGGA O=C(OC[C@H]1O[C@@H](Cl)C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 34215376 POTGITUQPKNDER-GVDBMIGSSA-N 450.787 3.239 50 50 JGGA O=C(N/N=C/c1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccc([N+](=O)[O-])cc1 2842397 UEBGMIJIDHXYDL-RNIAWFEPSA-N 460.406 3.031 50 50 JGGA CCOc1cc([C@@H]2CC(=O)NC(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)=C2C#N)ccc1O 9427988 WHBLNLBSLOHCGH-INIZCTEOSA-N 468.491 3.410 50 50 JGGA CCN(CC)CCCNC(=S)NNC(=O)c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)F 20613894 SBEABQWAWIFUKD-ROUUACIJSA-N 479.601 3.087 50 50 JGGA Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2coc3ccccc3c2=O)c1 2520344 DAGOGKNFCRCHEQ-MZJWZYIUSA-N 468.469 3.443 50 50 JGGA COc1ccc(OC)c(-c2n[nH]c3c2[C@H](c2cc(OC)c(OC)c(OC)c2)C(C#N)=C(N)O3)c1 16286241 MZBPAXFAEVTELH-LJQANCHMSA-N 464.478 3.338 50 50 JGGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccc(C)c3)cc2)cc1OC 2542875 JAAOPWKZMPGOBX-RWPZCVJISA-N 475.501 3.112 50 50 JGGA COc1cc(/C=N/NC(=O)CNC(=O)c2cccc(Cl)c2)ccc1OC(=O)c1ccccc1 4210039 KJBTUTFADLAJDL-MZJWZYIUSA-N 465.893 3.448 50 50 JGGA CC(C)(C)OC(=O)N1CCOc2ccc(C(=O)NCCSSCCC(=O)O)cc2C1 1875388674 LQEAVBXRPRQNTM-UHFFFAOYSA-N 456.586 3.402 50 50 JGGA O=C(N/N=C/c1ccc(O)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1 4259844 AMPCSDUMQQUAOF-ZMOGYAJESA-N 481.306 3.496 50 50 JGGA C=CCOc1ccc(/C=N/NC(=O)CCC(=O)N/N=C/c2ccc(OCC=C)c(OC)c2)cc1OC 4527775 OVOLCFHIFYEAGO-XUIWWLCJSA-N 494.548 3.214 50 50 JGGA C[C@@H](Cn1cc([N+](=O)[O-])cn1)C(=O)NNC(=O)c1cccc(COc2ccc(Cl)cc2)c1 2785949 GPNDBVKKNSDWTJ-AWEZNQCLSA-N 457.874 3.121 50 50 JGGA CCCOc1ccc(/C=N/NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1OCC 16671964 ZWAZAROHGBSDNW-MXJLDLDKSA-N 477.583 3.188 50 50 JGGA C[C@@H](c1ccc(B(O)O)cc1)N1CCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1 230557145 WYRDRUKVBFFNHM-QHCPKHFHSA-N 487.525 3.468 50 50 JGGA CCn1c(SCC(=O)N/N=C/c2c(OC)cc(OC)cc2OC)nnc1-c1ccc(OC)cc1 2340881 LEDPMXAGYWXUTB-ZMOGYAJESA-N 485.566 3.242 50 50 JGGA Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 4209941 UJBASSGNHPPLHO-AFUMVMLFSA-N 485.949 3.296 50 50 JGGA Cc1ccc(C(=O)[C@H](C)OC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1 239203243 RZZDHBZNOFPSHM-XKBXBTISSA-N 541.236 3.276 50 50 JGGA CN1C(=O)[C@@]2(C(C#N)=C(N)N(c3ccc(Br)cn3)C3=C2C(=O)CCC3)c2ccccc21 1422453 LCLITPHBONQHJJ-HSZRJFAPSA-N 476.334 3.279 50 50 JGGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3OC)cc2OC)cc1 4303143 GOOWVURCQCZRAD-JVWAILMASA-N 491.500 3.411 50 50 JGGA CCOC(=O)c1c(C)n(C)c2ccc(OCC(=O)NN=Cc3ccc(OC)cc3OC)cc12 252680348 ZLETZFCLBJSPAU-UHFFFAOYSA-N 453.495 3.210 50 50 JGGA COc1cc(/C=N/NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)cc(OC)c1O 8680741 MMEDGIAZSUPTNQ-HASMNMLKSA-N 490.472 3.239 50 50 JGGA COc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1cccc2ccccc12 2541978 CWGHLRJJVFESFN-UVHMKAGCSA-N 498.503 3.046 50 50 JGGA C[C@H](Nc1ccc(Br)cc1)c1nnc(SCC(=O)N/N=C/c2cccnc2)n1C 2762669 PRNCKYWODVLWMV-YSRRJJCPSA-N 474.388 3.388 50 50 JGGA COc1ccc(NC(=S)NNC(=O)[C@@H](C)Oc2ccc(Br)cc2)c(OC)c1 2857083 QQKSBPXCZXLHAT-LLVKDONJSA-N 454.346 3.251 50 50 JGGA CCn1c(SCC(=O)N/N=C(\C)c2ccc(O)c(OC)c2)nnc1-c1ccc(OC)cc1 19832969 ITBYWMRPOXYWEA-OEAKJJBVSA-N 455.540 3.320 50 50 JGGA CC(C)C[C@H](C(=O)OC(C)C)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O 239009541 AUHOSLFGHNGOHL-YLYOMACISA-N 479.209 3.131 50 50 JGGA CCCCOc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2I)cc1 4335780 KNIXTHCSLPVDOM-YDZHTSKRSA-N 479.318 3.350 50 50 JGGA CCN(CC)CCCNC(=S)NNC(=O)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)F 20613893 SBEABQWAWIFUKD-ZWKOTPCHSA-N 479.601 3.087 50 50 JGGA Oc1ccc2c3c1O[C@H]1[C@H](N(CCCl)CCCl)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 4215302 OSLQQDMGHVQLCH-HRMPSQMFSA-N 467.437 3.105 50 50 JGGA CSCC[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O 239105229 IBJXLVDWIALGNG-JRMCRSIKSA-N 573.303 3.312 50 50 JGGA O=C1OC(=O)[C@]23[C@H]4[C@H]5[C@@H](Br)CC[C@H]5[C@H]5[C@@H]4[C@@H]4[C@@H]([C@H]6[C@@H](CC[C@H]6Br)[C@H]42)[C@@]153 254800444 SUCSRMYAWNBEFQ-VJHJPBCYSA-N 468.185 3.387 50 50 JGGA CCOc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccc(OC)cc3)[C@H](C(=O)OC)C(=O)N2)cc1 220952680 BTRJKHXGYMIMBV-VXKWHMMOSA-N 495.557 3.204 50 50 JGGA CCOc1ccc(/C=N/NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 2904076 OSRBSQCBMGLBKU-KOEQRZSOSA-N 467.547 3.440 50 50 JGGA Cc1c(C(=O)NNc2nc3ccc(Br)cc3s2)nnn1-c1ccc2c(c1)OCCO2 1875351775 IDCDMTWHNSRKAJ-UHFFFAOYSA-N 487.339 3.476 50 50 JGGA COc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1OC(=O)N1CCOCC1 717446 RIOQOZJDLKYMQC-MWTRTKDXSA-N 491.500 3.328 50 50 JGGA Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NNC(=S)NCCCN(C)C)cc3N2)cc1C 2793965 MJQOKJCGKXSMLK-SJLPKXTDSA-N 497.591 3.221 50 50 JGGA CC(C)C[C@H](C(=O)OC(C)C)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br 239009539 AUHOSLFGHNGOHL-HRJXPNSYSA-N 479.209 3.131 50 50 JGGA CCCOC(=O)c1ccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1 239090940 HMNAADQFLXZUOG-DIFXXYLESA-N 556.251 3.358 50 50 JGGA N#Cc1c(NC(=O)C(=O)N/N=C/c2coc3ccc(Cl)cc3c2=O)sc2c1CCCC2 4210672 OJCPANMKICKSLJ-PGGKNCGUSA-N 454.895 3.347 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cccc(Cl)c3)cc2)cc1 25504379 OPMLUMUNDIIEMQ-MZJWZYIUSA-N 465.893 3.448 50 50 JGGA O=C(CNC(=O)c1ccccc1I)N/N=C/c1cccc2ccccc12 4302928 CIWQADPTDKZMBC-FSJBWODESA-N 457.271 3.325 50 50 JGGA CC(C)COC(=O)c1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1 239308787 GYWXSICAJPQQMS-DNLMCPORSA-N 556.251 3.216 50 50 JGGA COc1cc([C@@H]2CC(=O)NC(SCC(=O)Nc3ccccc3)=C2C#N)cc(OC)c1OC 9109651 YPUBRZHHIIMZMR-INIZCTEOSA-N 453.520 3.423 50 50 JGGA C[C@H]1C[C@@H](C(F)(F)F)n2nc(C(=O)NNC(=S)Nc3ccn(Cc4ccccc4F)n3)cc2N1 2803237 BHDIZPUNLYAANE-NHYWBVRUSA-N 496.494 3.206 50 50 JGGA COc1ccc(OC[C@@]23O[C@H]4[C@H](O)[C@@H](O2)[C@]2(CCCO2)[C@@H](O3)[C@@H]4O[Si](C)(C)C(C)(C)C)cc1 257358709 VXDKXVXRLKHWSY-DWAGOXROSA-N 480.630 3.225 50 50 JGGA CCO[C@H]1C[C@@](NC(=O)OC(C)(C)C)(C(=O)NCCSSCCC(=O)O)C1(C)C 1875388542 GAXIGRFASXGOGD-ORAYPTAESA-N 450.623 3.057 50 50 JGGA COc1cc(/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1 2531203 IDLREIFLRJAWBY-AFUMVMLFSA-N 487.965 3.356 50 50 JGGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cccc(C)c3)cc2)cc1 2543088 WFEGMVMWPLXJJB-LQKURTRISA-N 459.502 3.493 50 50 JGGA N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccc(OC(=O)N2CCOCC2)cc1 1068061 ACXIPEUJTOZROE-AOMKIAJQSA-N 461.474 3.319 50 50 JGGA Cc1cc(I)ccc1NC(=O)CCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1 1960399 OKLFKPSZBGYRHL-RGVLZGJSSA-N 480.262 3.377 50 50 JGGA O=C(CNC(=O)c1ccccc1)N/N=C1\C(=O)N(Cc2ccccc2)c2ccc(Br)cc21 100494405 DEZQEIYBBILJHQ-SLMZUGIISA-N 491.345 3.246 50 50 JGGA CCOC(=O)[C@@H]1C(=O)NC(SCC(=O)NCc2ccccc2)=C(C#N)[C@H]1c1ccccc1F 8430000 MQTQYNXPIGPKEN-RTWAWAEBSA-N 467.522 3.003 50 50 JGGA CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 38180864 HELFBCJKXRYNRM-AFUMVMLFSA-N 491.460 3.040 50 50 JGGA CCOc1ccc(CC(=O)NNC(=S)Nc2ccc3c(C)cc(=O)oc3c2)cc1OCC 2858742 RAJVAORZJULGJB-UHFFFAOYSA-N 455.536 3.459 50 50 JGGA CC1([C@@]2(O)CC[C@H]3[C@@H]4CC[C@H]5[C@@H](Cl)C6(CC[C@]5(C)[C@H]4[C@H](O)C[C@]32C)OCCO6)OCCO1 257358276 SOMJPTPNORTWMD-LNTMMQDDSA-N 471.034 3.454 50 50 JGGA Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NNC(=S)NCCCN(C)C)cc3N2)cc1C 2793966 MJQOKJCGKXSMLK-FUHWJXTLSA-N 497.591 3.221 50 50 JGGA O=C(N/N=C(/C[C@H](C(=O)O)C1=CN[C@@H]2C=CC=C[C@H]12)c1ccccc1)c1ccc([N+](=O)[O-])cc1 109990795 NHKJRIYCZUGCLY-CAUOWSTDSA-N 458.474 3.418 50 50 JGGA COC(=O)CN1C(=O)C(=NNC(=O)[C@@H]2CC2(c2ccccc2)c2ccccc2)c2ccccc21 252679812 RMEOBOCNAUNERO-NRFANRHFSA-N 453.498 3.033 50 50 JGGA C[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br 239125145 JZSHMHJIFVMRNU-JDLKNYJJSA-N 547.627 3.232 50 50 JGGA Cc1ccc(S(=O)(=O)NNC(=O)CCCN2C(=O)/C(=C\c3cccs3)SC2=S)cc1 8764045 NZCHDSXENPTDRX-FOWTUZBSSA-N 481.646 3.048 50 50 JGGA CCOc1ccc2nc(SCC(=O)N/N=C(\C)c3cccc(-n4cnnn4)c3)sc2c1 35211397 YPHVKPRIZOYEAX-YDZHTSKRSA-N 453.553 3.303 50 50 JGGA CCOC(=O)[C@@H]1C(=O)NC(SCC(=O)NC2CCCCC2)=C(C#N)[C@@H]1c1ccccc1F 12250117 HIMQGPLTRPCTDE-PMACEKPBSA-N 459.543 3.136 50 50 JGGA COC(=O)[C@@H]1C(C#N)=C(N)Oc2cc(OS(=O)(=O)c3cc(Cl)ccc3Cl)ccc21 1857799066 MKRVWGQKXCAGHF-INIZCTEOSA-N 455.275 3.104 50 50 JGGA COC(=O)CN1C(=O)/C(=N/NC(=O)[C@H]2CC2(c2ccccc2)c2ccccc2)c2ccccc21 15685919 RMEOBOCNAUNERO-DEKGPOLGSA-N 453.498 3.033 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C)cc2)cc1OC 2531340 WVLRCWXPMCMZFM-CVKSISIWSA-N 461.474 3.320 50 50 JGGA COc1ccc(N(CC(=O)N/N=C(\C)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 12343122 PZEALPNPGJPEMS-NLRVBDNBSA-N 497.573 3.448 50 50 JGGA CCn1ncc(NC(=S)NNC(=O)c2cc(Br)c(Br)s2)c1C 2802398 GZYAFFZJCWIJAI-UHFFFAOYSA-N 467.212 3.429 50 50 JGGA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NNC(=S)NCC(C)C)c3N2)cc1 2794401 VAWOCYUMYQDKHH-HOTGVXAUSA-N 470.521 3.317 50 50 JGGA COc1ccc(/C=N/NC(=O)/C(=C\c2ccc(OC)c(OC)c2)NC(=O)c2ccccc2)c(O)c1 16677655 GXENZGJDLZJHTF-OXSJMEIESA-N 475.501 3.339 50 50 JGGA CC(=O)O[C@H]1[C@H](OC(C)=O)C=CO[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C 169744738 HGWFRQHLOUXHGQ-SDHSZQHLSA-N 468.622 3.339 50 50 JGGA O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)C1CCN(Cc2ccc(F)cc2Cl)CC1 2090907 ZEJYDUZPMRCWHH-YSURURNPSA-N 462.865 3.478 50 50 JGGA CCc1ccc(/C(C)=N/NC(=O)[C@@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)cc1 22205524 HNOVZWXYIYNRDM-ZCGOLBPFSA-N 467.529 3.497 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccccc3Cl)cc2)cc1 4260655 MOHRXUXCAPDNSD-MZJWZYIUSA-N 465.893 3.448 50 50 JGGA COc1ccc(O)c(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)c1 4259623 XHZHUKDMHQJOJT-DHRITJCHSA-N 466.881 3.395 50 50 JGGA COc1ccc(C(=O)N/N=C2\C(=O)Nc3c(Br)cc(Br)cc32)cc1 1234267 WHYRNWMLGWGBFO-UHFFFAOYSA-N 453.090 3.306 50 50 JGGA COc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc(I)c1O 2841157 AQCSNRYSMSXKFM-HNNXBMFYSA-N 466.275 3.456 50 50 JGGA O=C(NNC(=O)c1ccc2ccccc2n1)c1cccc(NC(=O)[C@H]2Cc3ccccc3O2)c1 916734540 PVTINRJDABDMMB-HSZRJFAPSA-N 452.470 3.252 50 50 JGGA N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)OC2)[C@]12C(=O)N(Cc1ccccc1)c1ccccc12 12376438 IAXLVAZSCKWZIE-MUUNZHRXSA-N 460.493 3.496 50 50 JGGA biogenic O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1 38181117 PEHXSKGCSVAZAK-WYMPLXKRSA-N 481.852 3.295 50 50 JGGA CCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2OC)ccc1OCCN1CCOCC1 20175926 YKDWAKAKYCEFSW-CAPFRKAQSA-N 451.523 3.351 50 50 JGGA O=C(NC[C@H]1CC2c3ccccc3C1c1ccccc12)NNC(=O)C1CCN(c2ncccn2)CC1 729042719 JWOYNXLIGDKXED-PNEAOOGRSA-N 482.588 3.321 50 50 JGGA Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)COc1ccc(Cl)cc1Br 252572629 ZOORZWNTPGAECY-LSHDLFTRSA-N 463.719 3.419 50 50 JGGA Cc1ccc2c(c1Br)[C@]1(C(=O)N2)C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21 1229187 IMKGWHWVFQAODT-OAQYLSRUSA-N 450.248 3.188 50 50 JGGA CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1 2520182 VHVBYIXRABWKLF-WPWMEQJKSA-N 473.533 3.492 50 50 JGGA CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cccs2)c(Br)c1 2861161 FNLKMVKGETUTIU-UHFFFAOYSA-N 456.387 3.349 50 50 JGGA CC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@H](Br)[C@H]2[S@]1=O 39014307 MHQYJIDSSLKVOK-LNHBDZDCSA-N 462.365 3.161 50 50 JGGA Cc1c(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N/N=C/c3ccccc3O)CC2)c(C)c1C 20293903 PSZTXDGNWGZWRG-AFUMVMLFSA-N 457.596 3.485 50 50 JGGA O=C(N/N=C/c1cc(O)c(Br)cc1Br)[C@H]1COc2ccccc2O1 22590457 HSWSAIFQYJYICD-MGPPHUSPSA-N 456.090 3.207 50 50 JGGA COc1cc(/C=N\NC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc(OC)c1OC 32573539 BUBPNMWHWSIBBG-WNFQYIGGSA-N 463.288 3.077 50 50 JGGA O=C(NC[C@@H]1CC2c3ccccc3C1c1ccccc12)NNC(=O)C1CCN(c2ncccn2)CC1 729042718 JWOYNXLIGDKXED-CCYWVKEMSA-N 482.588 3.321 50 50 JGGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC)c(OC)c2)sc2c1CC[C@@H](C)C2 4260598 KTNNMFRPICUGKE-LFWZTCNZSA-N 473.551 3.156 50 50 JGGA COC(=O)c1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1 4261111 UVBQGUVWNYJQFK-VULFUBBASA-N 478.892 3.468 50 50 JGGA CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C(N)=C(C#N)[C@@H]2c1ccccc1F 685968 LUMYGMRQRSFRPZ-NRFANRHFSA-N 466.538 3.414 50 50 JGGA O=C(NNC(=O)[C@@H]1[C@H](C(=O)O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl)c1ccco1 225635919 MKWHZFPIZWRBDA-NPLRTUMGSA-N 496.945 3.203 50 50 JGGA COc1cccc(/C=N/NC(=O)c2nn(Cc3ccc(Br)cc3)cc2[N+](=O)[O-])c1 1086783 BXQOHFPCDZJBRS-UFFVCSGVSA-N 458.272 3.375 50 50 JGGA COc1ccc(C(=O)N/N=C/c2ccc(Sc3nnnn3-c3ccccc3)o2)cc1OC 1211075 JNOOUFCPTQWUAF-LPYMAVHISA-N 450.480 3.188 50 50 JGGA CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C(N)=C(C#N)[C@@H]2c1cccs1 2226130 CSLBLXZLNLFDHR-LJQANCHMSA-N 454.577 3.336 50 50 JGGA O=C(N/N=C/c1ccccc1O)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1 4230220 MPEWRZGROPYRAK-ZMOGYAJESA-N 481.306 3.496 50 50 JGGA CSCC[C@@H]1N[C@]2(C(=O)N(CCCCl)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 252430747 HQFUHOXYYXAZDG-YPAYRVMASA-N 498.048 3.384 50 50 JGGA O=C(N/N=C/c1cccnc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1 4230138 ITDYPPOBXAYWHA-ZMOGYAJESA-N 466.295 3.185 50 50 JGGA C=CCOc1ccc(/C=N/NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)c(OCC=C)c1 8826695 MNRHARHYTDXCTP-UPMNJHNBSA-N 487.578 3.130 50 50 JGGA CSc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(S(N)(=O)=O)cc3)C3=C2C(=O)CCC3)cc1 3669884 MLNFYKDANKCUGS-OAQYLSRUSA-N 466.588 3.361 50 50 JGGA COc1cc(OC)c(C(=O)Nc2ccc(Cl)cc2[C@H](NCC(=O)NN)c2ccccc2)cc1OC 241942307 ULMHTQKHPPDZLZ-XMMPIXPASA-N 498.967 3.287 50 50 JGGA Cc1cc(O)cc(O)c1/C=N/NC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 15724489 YPIAHWJNWLGTOY-HXEVDWITSA-N 459.458 3.056 50 50 JGGA CCN1C(=O)C(=NNC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)c2ccccc21 238900571 JQFYGYTWZNFXHV-UHFFFAOYSA-N 471.542 3.320 50 50 JGGA COC(=O)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1 1210079 MEDOYRRCEYIQIE-CVKSISIWSA-N 472.530 3.358 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(F)cc3)cc2OC)cc1 4230322 KTMOSIROCWORSG-VULFUBBASA-N 465.437 3.151 50 50 JGGA CCN(CC)CCCNC(=S)NNC(=O)c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)F 20613896 SBEABQWAWIFUKD-MSOLQXFVSA-N 479.601 3.087 50 50 JGGA Cc1cc(Br)c2c(c1)[C@@]1(C(=O)N2C)C(C#N)=C(N)Oc2[nH]nc(-c3ccccc3)c21 1123988 UIJYKVBWFDVRBB-JOCHJYFZSA-N 462.307 3.496 50 50 JGGA Cc1ccc(NCC(=O)N/N=C\c2cc(Br)c(O)c(Br)c2O)cc1 16671220 KXZVPHGDSJNZRR-SCDVKCJHSA-N 457.122 3.493 50 50 JGGA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NNC(=S)NCc4ccco4)c3N2)cc1 2794161 BOZHYJVKSIJHEF-IAGOWNOFSA-N 494.499 3.454 50 50 JGGA Cc1ccc2c(c1Br)/C(=N/NC(=O)c1cccc(I)c1)C(=O)N2 725214 NTFYDBLFDMDFIJ-UHFFFAOYSA-N 484.091 3.448 50 50 JGGA CCCOC(=O)c1ccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1 239090942 HMNAADQFLXZUOG-XUEZFRFFSA-N 556.251 3.358 50 50 JGGA COc1ccc(N(CC(=O)N/N=C/c2cccs2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 2909889 QJTIDIBDJABQOF-OEAKJJBVSA-N 489.575 3.120 50 50 JGGA CN1CC=C2C(C#N)=C(NC(=S)Nc3ccccc3)C(C#N)(C#N)[C@H](c3ccc(O)c(O)c3)[C@@H]2C1 19800805 JLMPUPAGKCHFQD-NFBKMPQASA-N 482.569 3.481 50 50 JGGA COc1ccc(OC[C@]23O[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O2)[C@@]2(CCCO2)[C@H](O3)[C@H]4O)cc1 257358711 VXDKXVXRLKHWSY-HVWQYAPLSA-N 480.630 3.225 50 50 JGGA CC(=NNC(=O)CCC(=O)Nc1ccccc1I)c1ccc([N+](=O)[O-])cc1 245240923 VFQBKLULCGYCTJ-UHFFFAOYSA-N 480.262 3.459 50 50 JGGA O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/c1ccc(Br)s1 19800723 LSAHYPFSQBDHBQ-SRZZPIQSSA-N 455.809 3.432 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cccc(Cl)c3)cc2OC)cc1 4282270 FIMDAUCSVVDYDG-CCVNUDIWSA-N 495.919 3.457 50 50 JGGA CCOC(=O)c1ccc(NC(=O)C2=C(C)NC(SCC(N)=O)=C(C#N)[C@@H]2c2ccccc2)cc1 12250141 SCQIJAKHDRXNPX-QFIPXVFZSA-N 476.558 3.416 50 50 JGGA O=C1N[C@]23C[C@H](Br)[C@@H](Br)C[C@]12C[C@@H](Br)[C@@H](Br)C3 254721145 KPGFGUJLASAUPU-QYOCFIGYSA-N 494.847 3.483 50 50 JGGA CCc1c(C)sc(NC(=S)NNC(=O)[C@@H](C)Oc2ccc(C)cc2[N+](=O)[O-])c1C(=O)OC 2857436 BJBDJYAOGGNOTE-LLVKDONJSA-N 480.568 3.407 50 50 JGGA CCOc1cc(/C=N/NC(=O)[C@H](O)c2ccccc2)c(Br)c(Br)c1O 1187837 HIBOINDFHSMCHC-UPWAIKHBSA-N 472.133 3.500 50 50 JGGA COc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc(I)c1O 2841158 AQCSNRYSMSXKFM-OAHLLOKOSA-N 466.275 3.456 50 50 JGGA O=[N+]([O-])c1ccc(N/N=C2\[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H](I)[C@@H]([C@H]53)[C@H]2[C@@H]46)c([N+](=O)[O-])c1 253390504 ONQRMRLNRDSIAF-HBCKHHRISA-N 466.235 3.462 50 50 JGGA COC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)N(Cc1cccc(Br)c1)c1ccccc12 664340 OPRAZELMXGDLOS-HSZRJFAPSA-N 480.318 3.405 50 50 JGGA O=C(CCC(=O)Nc1ccc(I)cc1)N/N=C/c1cccc([N+](=O)[O-])c1 1949324 UABJCILPESRIDK-YBFXNURJSA-N 466.235 3.068 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(Cl)cc3)cc2)cc1 2520428 XDOHJLIYFMPMBH-MZJWZYIUSA-N 465.893 3.448 50 50 JGGA O=C(CNC(=O)c1cccc(Cl)c1)N/N=C/c1cc(Br)cc(Br)c1O 4210843 LGYXTVZDNADAJA-QPSGOUHRSA-N 489.551 3.451 50 50 JGGA CCO[C@@H]1C[C@@](NC(=O)OC(C)(C)C)(C(=O)NCCSSCCC(=O)O)C1(C)C 1875388540 GAXIGRFASXGOGD-BFUOFWGJSA-N 450.623 3.057 50 50 JGGA CCN(CC)CCCNC(=S)NNC(=O)c1ccc(COc2ccc(Br)cc2)o1 20613897 JEDIKIVXOWIRQJ-UHFFFAOYSA-N 483.432 3.462 50 50 JGGA Cc1ccc(C)c(C(=O)COC(=O)CCN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1 239287460 CVSLOFTYQTXNNZ-BQLFOJHWSA-N 541.236 3.197 50 50 JGGA O=C(CCl)NN1C(=O)/C(=C/c2ccc(N(CCCl)CCCl)cc2)SC1=S 95927107 LGCGEWATMUFXQR-LCYFTJDESA-N 452.816 3.442 50 50 JGGA C[C@H](NC(=O)[C@H](C)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br)c1ccccc1 239038757 DWFABGMGTSVDRG-ZAPQQMCCSA-N 498.215 3.030 50 50 JGGA COc1ccc(NC(=S)NNC(=O)[C@H](C)n2nc(C(F)(F)F)cc2C2CC2)c(OC)c1 2794693 SVPQFDFNEGPODA-JTQLQIEISA-N 457.478 3.375 50 50 JGGA COc1nn([C@@H](C)C(=O)N/N=C(\C)c2cccc(NC(=O)c3ccc(C)o3)c2)cc1[N+](=O)[O-] 8453895 AXKZZLXOCIUNBK-WQEJZQBCSA-N 454.443 3.055 50 50 JGGA Cc1ccc2c(c1Br)[C@@]1(C(=O)N2)C(C#N)=C(N)Oc2[nH]nc(-c3ccc4c(c3)OCO4)c21 718446 BHPKIIGRTCYGHM-QFIPXVFZSA-N 492.289 3.201 50 50 JGGA COc1cc(Br)ccc1OCC(=O)N/N=C1/C(=O)Nc2ccc(Br)cc21 1234263 XOBDZBPVKIBCFQ-UHFFFAOYSA-N 483.116 3.072 50 50 JGGA Cc1ccccc1NCC(=O)N/N=C\c1cc(Br)c(O)c(Br)c1O 16667828 VGLJHIPKNKITMN-SCDVKCJHSA-N 457.122 3.493 50 50 JGGA CN1C(=O)/C(=N\NC(=O)COc2cccc(Br)c2)c2cc(Br)ccc21 1228142 NCZURFKSRZTKCD-PGMHBOJBSA-N 467.117 3.087 50 50 JGGA CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc3c(c2)OCO3)cc1 2520421 UEWLJLXIJNPNKU-VULFUBBASA-N 474.473 3.155 50 50 JGGA COc1ccccc1C(=O)NNC(=O)CCCN1C(=O)/C(=C\c2cccs2)SC1=S 26771439 RWSMJQOACDJBFB-FOWTUZBSSA-N 461.590 3.199 50 50 JGGA CN1C(=O)/C(=N\NC(=O)c2cc(Br)ccc2O)c2cc(Br)ccc21 3141026 JQPOCLSPKROPLE-RGEXLXHISA-N 453.090 3.028 50 50 JGGA CCn1c(SCC(=O)NN=C2CC(C)(C)NC(C)(C)C2)nnc1-c1cc(C(F)(F)F)nn1C 13959390 BSYJWXNRWLEBSO-UHFFFAOYSA-N 486.568 3.222 50 50 JGGA COc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)c1O 2520040 WBMWULWGOUZKCB-DHRITJCHSA-N 466.881 3.395 50 50 JGGA Cc1cc(Br)c(OCC(=O)N/N=C2\C(=O)N(C)c3ccccc32)c(Br)c1 1884135 VQBIFFKHGHLOPD-JWGURIENSA-N 481.144 3.396 50 50 JGGA CCOC(=O)[C@H]1C(=O)NC(SCC(=O)NC2CCCCC2)=C(C#N)[C@H]1c1ccccc1F 12250118 HIMQGPLTRPCTDE-WOJBJXKFSA-N 459.543 3.136 50 50 JGGA C[C@H](NC(=O)[C@H](C)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)c1ccccc1 239038756 DWFABGMGTSVDRG-XYHLKTQKSA-N 498.215 3.030 50 50 JGGA CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1 2520239 RFXLCSRGZDGYGC-MFKUBSTISA-N 475.461 3.335 50 50 JGGA O=C(CNS(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1ccc(OC(=O)c2cccs2)cc1 4282194 YEDONZHQDBHUOH-WSDLNYQXSA-N 477.951 3.049 50 50 JGGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1 4283326 FRHVBCCLNVGBGU-MZJWZYIUSA-N 465.893 3.448 50 50 JGGA O=C(NNC(=S)Nc1cccc2ccccc12)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 2858084 ACKAEJKAZQZBRD-UHFFFAOYSA-N 486.594 3.397 50 50 JGGA CCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1 4303016 ASVNZOADMMFMDD-LQKURTRISA-N 475.501 3.193 50 50 JGGA Cc1nc(-c2ccccc2)[nH]c1C(=O)NNC(=O)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1 916739815 XRSTUPRJWMFSKE-UHFFFAOYSA-N 478.516 3.162 50 50 JGGA CC(C)[C@H](C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br 239439278 ZRODEJMJIFWPBY-VMTNDDMJSA-N 586.233 3.123 50 50 JGGA CCOC(=O)[C@@H]1[C@H](C(=O)N/N=C\c2cccc([N+](=O)[O-])c2)[C@H]1C(=O)Nc1cccc(C(F)(F)F)c1 252427817 HDWFUMKKMNGEDS-SVXVYCDKSA-N 492.410 3.128 50 50 JGGA O=C(N/N=C(/C[C@H](C(=O)O)C1=CN[C@@H]2C=CC=C[C@@H]12)c1ccccc1)c1cccc([N+](=O)[O-])c1 584904265 ARAKJECAGBYGJV-ZXOPMNTMSA-N 458.474 3.418 50 50 JGGA CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)NCCSSCCC(=O)O)c1 1875388704 MTPCSYAHZWJIJJ-UHFFFAOYSA-N 460.643 3.226 50 50 JGGA COc1ccc(C(=O)Nc2cc(Cl)ccc2[C@H](NCC(=O)NN)c2ccccc2)c(OC)c1OC 170619449 IOUIRQDCAQHLGC-JOCHJYFZSA-N 498.967 3.287 50 50 JGGA O=C(CN1C(=O)COc2ccccc21)NNC(=O)c1ccccc1SCc1cccs1 2325715095 OCEAJXJSGVNXAO-UHFFFAOYSA-N 453.545 3.227 50 50 JGGA O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)Nc1cccc(C(F)(F)F)c1 239038436 DEMWVQANCKHZPI-NCPBCQDQSA-N 524.131 3.422 50 50 JGGA CC(C)[C@H](C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br 239174629 QIIDVOHFBZRLFU-VMTNDDMJSA-N 586.233 3.123 50 50 JGGA COC(=O)CN1C(=O)C(=NNC(=O)[C@H]2CC2(c2ccccc2)c2ccccc2)c2ccccc21 252679813 RMEOBOCNAUNERO-OAQYLSRUSA-N 453.498 3.033 50 50 JGGA Cc1ccc(N(CC(=O)N/N=C/c2ccc(N(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 2901671 UJJPFMMZPJLOAB-KOEQRZSOSA-N 450.564 3.407 50 50 JGGA O=Cc1c([P+](c2ccccc2)(c2ccccc2)c2ccccc2)nc(O)n(-c2ccccc2)c1=O 100821535 ZKPRDLNOTSNGFY-UHFFFAOYSA-O 477.480 3.370 50 50 JGGA C[C@H](OC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)C(=O)c1cccc(Cl)c1 239439075 ZJSPIIMPGSCDAA-QYWMURBKSA-N 547.627 3.232 50 50 JGGA Cc1ccnc2nc(C(=O)NNC(=O)c3ccc(COc4ccc5ccccc5c4)cc3)nn12 136374146 KQZYPWARZUNENL-UHFFFAOYSA-N 452.474 3.240 50 50 JGGA O=C(NNC(=O)C1CCC(C(=O)NNC(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 59630723 VWEVDQRNLBNEJO-UHFFFAOYSA-N 477.348 3.022 50 50 JGGA O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1cc(Br)c(O)c(Br)c1 1193659 DLOSKKHPCSTUOA-CNHKJKLMSA-N 473.077 3.355 50 50 JGGA CSCC[C@@H]1N[C@]2(C(=O)N(CCCCl)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 14943557 HQFUHOXYYXAZDG-IFXCNKOCSA-N 498.048 3.384 50 50 JGGA CCOc1cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)ccc1OCc1ccc(C(=O)OC)o1 9015376 QEJYBWQHYMMGSD-FQEVSTJZSA-N 450.451 3.294 50 50 JGGA C/C(=N\NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccccc1O 105585800 GBKVPMGMMUFFKZ-JJIBRWJFSA-N 453.520 3.491 50 50 JGGA COc1cc([C@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc(I)c1O 1113109 XGLZBNYQDJOLQB-HNNXBMFYSA-N 488.237 3.330 50 50 JGGA C[C@@H]1C[C@H](C(F)(F)F)n2nc(C(=O)NNC(=S)Nc3ccn(Cc4ccccc4F)n3)cc2N1 2803240 BHDIZPUNLYAANE-IAQYHMDHSA-N 496.494 3.206 50 50 JGGA CC(=O)Nc1ccc([C@H](O)/C(=N\NC(=O)c2ccncc2)c2nc3ccc(Cl)cc3nc2O)cc1 5398766 LAATZYAHJKFREW-BAMHMFCISA-N 490.907 3.210 50 50 JGGA O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1nn(Cc2cccc(Br)c2)cc1[N+](=O)[O-] 8780671 ZZRPBJXFBOPCQW-CNHKJKLMSA-N 479.272 3.336 50 50 JGGA CCOc1ccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1 239306028 GIDXFVDEGMPFDI-UBFYUSMFSA-N 514.214 3.190 50 50 JGGA CCCOc1ccc(/C=N/NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1OCC 16671966 ZWAZAROHGBSDNW-FLVDCRJSSA-N 477.583 3.188 50 50 JGGA CSCC[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br 239105228 IBJXLVDWIALGNG-COIWNWHVSA-N 573.303 3.312 50 50 JGGA O=C(NNS(=O)(=O)c1ccc(Br)cc1)c1cn2cc(C(F)(F)F)cc(Cl)c2n1 263640096 XNEZAMVPCHIJPM-UHFFFAOYSA-N 497.680 3.392 50 50 JGGA C[C@H]1C[C@H](C(F)(F)F)n2nc(C(=O)NNC(=S)Nc3ccn(Cc4ccccc4F)n3)cc2N1 2803239 BHDIZPUNLYAANE-XHDPSFHLSA-N 496.494 3.206 50 50 JGGA CCn1c(SCC(=O)N/N=C/c2cc(OC)c(OC)c(OC)c2)nnc1-c1ccccc1 863936 AZABGEPNPLRUJR-YDZHTSKRSA-N 455.540 3.233 50 50 JGGA O=C(N/N=C/c1cc(Br)cc(I)c1O)c1cccc([N+](=O)[O-])c1 1193113 QXZNQATYQXHSHT-REZTVBANSA-N 490.051 3.431 50 50 JGGA O=C(N/N=C(/C[C@H](C(=O)O)C1=CN[C@H]2C=CC=C[C@H]12)c1ccccc1)c1ccc([N+](=O)[O-])cc1 109990787 NHKJRIYCZUGCLY-JCMIMATNSA-N 458.474 3.418 50 50 JGGA CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2ccco2)C(C#N)=C(SCC(N)=O)N1 9458382 GFHJMIXKKXPQAD-SFHVURJKSA-N 451.533 3.442 50 50 JGGA COc1ccc(OCC(=O)N/N=C2\C(=O)Nc3c(C)cc(Br)cc32)c(Br)c1 14921624 ZVKCLYHFETUKQX-UHFFFAOYSA-N 497.143 3.380 50 50 JGGA CN1CC=C2C(C#N)=C(NC(=S)Nc3ccccc3)C(C#N)(C#N)[C@H](c3ccc(O)c(O)c3)[C@H]2C1 19800806 JLMPUPAGKCHFQD-NZQKXSOJSA-N 482.569 3.481 50 50 JGGA CCS(=O)(=O)N1CCC[C@H](C(=O)N/N=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)C1 13320788 CVAAHBURAVRHCZ-SYOQMXFQSA-N 479.606 3.110 50 50 JGGA N=C1O[C@@H](c2cccc([N+](=O)[O-])c2)C(=N\NC(=O)c2ccccc2)/C1=N/NC(=O)c1ccccc1 25573572 DEKXVRMWDOTGNW-AYQXZEDVSA-N 470.445 3.215 50 50 JGGA CC(C)[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O 239248044 XXXGUKWKJAIYRU-LACHFOGHSA-N 541.236 3.215 50 50 JGGA COc1cc(/C=N/NC(=O)CNC(=O)c2ccccc2Cl)ccc1OC(=O)c1ccccc1 4259354 IDKKCDNUBDVVQH-MZJWZYIUSA-N 465.893 3.448 50 50 JGGA CCCOC(=O)[C@H](CC(C)C)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br 239433315 XMTWPIKFMARQLM-ZCXSAGNTSA-N 479.209 3.132 50 50 JGGA CN(C)c1ccc(/C=N\NC(=O)[C@@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@H]32)cc1 245380589 ZPBQZICITOTQEU-UIKIASCTSA-N 499.608 3.448 50 50 JGGA CC(C)OC(=O)c1ccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1 239235839 WUTOVEXOWYVNNE-DIFXXYLESA-N 556.251 3.357 50 50 JGGA COC(=O)c1ccc(/C=N/NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 1477753 WBCVKDOVFKJHKO-CVKSISIWSA-N 472.526 3.415 50 50 JGGA O=C(N/N=C\c1cc(Br)ccc1O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 31850090 RRJSUJMFJJRYOX-BKUYFWCQSA-N 466.357 3.093 50 50 JGGA O=C(Oc1ccc([N+](=O)[O-])cc1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 837370 YZSLHTGHOYPHJC-UHFFFAOYSA-N 461.279 3.142 50 50 JGGA C[C@H](OC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br)C(=O)c1cccc(Cl)c1 239439073 ZJSPIIMPGSCDAA-NJBVYDOMSA-N 547.627 3.232 50 50 JGGA CCOC(=O)COc1c(Br)cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1OC 1110411 INTRKLRPGOYVIN-SFHVURJKSA-N 477.311 3.214 50 50 JGGA COc1cc(/C=N/NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc(OC)c1OC 2900866 AHNAILNZJUMURE-WGOQTCKBSA-N 497.573 3.366 50 50 JGGA CC(C)[C@H](C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br 239174626 QIIDVOHFBZRLFU-KCEBMORISA-N 586.233 3.123 50 50 JGGA CC(C)[C@H](C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O 239439277 ZRODEJMJIFWPBY-RVHXCRBFSA-N 586.233 3.123 50 50 JGGA CCOc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccc(OC)cc3)[C@H](C(=O)OC)C(=O)N2)cc1 220952737 BTRJKHXGYMIMBV-YADHBBJMSA-N 495.557 3.204 50 50 JGGA O=C(NNC(=O)c1cccc(Br)c1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 1229868 OZLOCYAWQJXUKC-UHFFFAOYSA-N 464.275 3.325 50 50 JGGA CC(C)[Si]1(C(C)C)OC[C@@H]2O[C@H](n3ccc(N)nc3=O)[C@H](O)[C@H]2O[Si](C(C)C)(C(C)C)O1 254301882 KPNSXQNKDQMBAW-RNQOJCNYSA-N 485.730 3.040 50 50 JGGA CCOc1cc(/C=N/NC(=O)CNS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccccc1 2531399 JVWFCBJWFDMZHT-WGOQTCKBSA-N 495.557 3.042 50 50 JGGA CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(C(=O)OC)cc2)cc1 4282871 POQHULCKCQGJIF-JVWAILMASA-N 488.500 3.213 50 50 JGGA CS(=O)(=O)N(CC(=O)N/N=C/c1c(F)cccc1Cl)c1ccccc1Br 2970098 YHVCCKWNEVRBNW-AWQFTUOYSA-N 462.728 3.158 50 50 JGGA CC(C)OC(=O)c1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1 239235840 WUTOVEXOWYVNNE-OOXJRHCVSA-N 556.251 3.357 50 50 JGGA CCOc1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1 239306029 GIDXFVDEGMPFDI-UZUXZZKPSA-N 514.214 3.190 50 50 JGGA O=[N+]([O-])c1ccc(N/N=C2\[C@@H]3[C@@H]4[C@@H]5C[C@H]3[C@H]3[C@H]5[C@H](I)[C@@H]4[C@H]23)c([N+](=O)[O-])c1 253390506 ONQRMRLNRDSIAF-JXYLEDNVSA-N 466.235 3.462 50 50 JGGA CC(C)C[C@H](C(=O)OC(C)C)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O 239009540 AUHOSLFGHNGOHL-RYNURCMISA-N 479.209 3.131 50 50 JGGA CC(C)[C@H](C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br 239439275 ZRODEJMJIFWPBY-KCEBMORISA-N 586.233 3.123 50 50 JGGA Cc1cc(C)c2c(c1)/C(=N/NC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1)C(=O)N2 23549972 GWYIXOASUOOCCL-KGENOOAVSA-N 483.484 3.455 50 50 JGGA COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccccc2C(=O)O)c1 2736883 JKNSGUQHINQNEM-COMAIODRSA-N 473.485 3.323 50 50 JGGA Cc1cc2c(c(=O)n1Cc1cccnc1)[C@H](c1cc3c(cc1Br)OCO3)C(C#N)=C(N)O2 730224 CCROLHFXHJZDHG-HXUWFJFHSA-N 493.317 3.309 50 50 JGGA CC(C)Sc1nnc(N2C(N)=C(C#N)[C@]3(C(=O)N(C)c4ccccc43)C3=C2CCCC3=O)s1 12401676 ONMKLYYHOSHMNP-QHCPKHFHSA-N 478.603 3.474 50 50 JGGA CN(C)N1C(N)=C(C#N)[C@@]2(C(=O)N(Cc3cccc(F)c3)c3ccccc32)C2=C1CCCC2=O 12413948 OJAUNYKZYGIVHM-AREMUKBSSA-N 457.509 3.103 50 50 JGGA Cc1ccc(C)c(C(=O)COC(=O)CCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)c1 239287462 CVSLOFTYQTXNNZ-JNYDFHNISA-N 541.236 3.197 50 50 JGGA Cc1cc2c(c(=O)n1Cc1cccnc1)[C@@H](c1cc3c(cc1Br)OCO3)C(C#N)=C(N)O2 730223 CCROLHFXHJZDHG-FQEVSTJZSA-N 493.317 3.309 50 50 JGGA O=C(N/N=C/c1cc(Br)c(O)c(Br)c1)[C@@H]1COc2ccccc2O1 13880622 ARFZOMVUKOPNFB-RJZHOQSWSA-N 456.090 3.207 50 50 JGGA O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1cc(O)c(Br)cc1Br 1215947 PXTOTLPRSWUURC-CNHKJKLMSA-N 473.077 3.355 50 50 JGGA Cc1cccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)c1 239415468 UNCGHKOJAIRPRK-SYKZFDGZSA-N 484.188 3.100 50 50 JGGA C[C@@H]1C[C@@H](C(F)(F)F)n2nc(C(=O)NNC(=S)Nc3ccn(Cc4ccccc4F)n3)cc2N1 2803238 BHDIZPUNLYAANE-ABAIWWIYSA-N 496.494 3.206 50 50 JGGA CCOc1ccc(/C=N/NC(=O)CCCC(=O)N/N=C/c2ccc(OCC)c(OC)c2)cc1OC 4527795 PIUKRMPGDNQXIV-CTVDDJEBSA-N 484.553 3.272 50 50 JGGA O=C(N/N=C/c1ccc(F)c(Br)c1)C(=O)N/N=C/c1ccc(F)c(Br)c1 20435658 CTPJASIXAWDNEH-KVJLFNRQSA-N 488.086 3.090 50 50 JGGA CCOc1cc(/C=N\NC(=O)CNc2ccc(C)cc2)cc(I)c1O 32603856 CBUZHCKQLUQOEO-FBHDLOMBSA-N 453.280 3.266 50 50 JGGA COc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1cccc(Br)c1 2573339 GZIRFCFABJORAM-ZVBGSRNCSA-N 469.133 3.100 50 50 JGGA COc1ccc(NC(=O)/C(C#N)=C\c2cc(OC)c(OCC(=O)O)cc2Br)cc1 9311010 VZBXTGKQXYRJIK-QPEQYQDCSA-N 461.268 3.475 50 50 JGGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Cl)ccc2O)sc2c1CC[C@H](C)C2 2520170 FLOUDFQJQZUTGL-MOSLJXCSSA-N 463.943 3.497 50 50 JGGA C[C@H](c1ccc(B(O)O)cc1)N1CCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1 230557112 WYRDRUKVBFFNHM-HSZRJFAPSA-N 487.525 3.468 50 50 JGGA Cc1cc(OCC(=O)NNC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc(C)c1Cl 1750150 KZYIGBZRVVCREF-UHFFFAOYSA-N 471.941 3.340 50 50 JGGA CCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1 2553272 PJMSRUXAOOAHKQ-AFUMVMLFSA-N 451.504 3.246 50 50 JGGA COc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@H](c2ccco2)C3)ccc1OC(=O)N1CCOCC1 718019 PUBRIUVPRFXOHT-QMHKHESXSA-N 491.500 3.328 50 50 JGGA CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2cc(O)ccc2[N+](=O)[O-])cc1 36235489 VODMGPKMRJKGFR-GPUXLSGUSA-N 473.489 3.288 50 50 JGGA Cc1ccc(F)c2c1NC(=O)C2=NNC(=O)c1ccc(NN=C2C(=O)Nc3c(C)ccc(F)c32)cc1 750917776 MPVCIVSOWBDFKN-UHFFFAOYSA-N 488.454 3.436 50 50 JGGA O=C(CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br)OCC(=O)c1ccc(Cl)cc1 239402642 QWBHGFZENYETJL-PWTXATHPSA-N 547.627 3.234 50 50 JGGA COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccccc3C)cc2OC)cc1 2542668 SYYUYANLDYBXDQ-RWPZCVJISA-N 475.501 3.112 50 50 JGGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)sc2c1CCCC2 25583901 KUZPSNGDEQMYGI-LSHDLFTRSA-N 478.914 3.454 50 50 JGGA CC1([C@@]2(O)CC[C@H]3[C@@H]4CC[C@H]5[C@@H](Cl)C6(CC[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)OCCO6)OCCO1 139064399 SOMJPTPNORTWMD-MIYULFJDSA-N 471.034 3.454 50 50 JGGA CCCOC(=O)[C@H](CC(C)C)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O 239433313 XMTWPIKFMARQLM-UQFQIWMKSA-N 479.209 3.132 50 50 JGGA CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(OC)cc3)cc2)cc1 2544213 VDQLFOGWMKYPSL-WGOQTCKBSA-N 461.474 3.402 50 50 JGGA Cc1occc1C(=O)N/N=C/c1cc(I)cc(I)c1O 9019126 CFERVRBXCQUFGJ-OMCISZLKSA-N 496.042 3.267 50 50 JGGA Cc1ccc(NC(=S)NNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)c1 1118239 UDBGMWGHOGUYLF-UHFFFAOYSA-N 481.043 3.375 50 50 JGGA CCOc1cc(/C=N/NC(=O)CNC(=O)c2cccc(C)c2)ccc1OC(=O)c1ccccc1 2531188 RXVAOYCFIOZZCY-LQKURTRISA-N 459.502 3.493 50 50 JGGA O=C(N/N=C/c1cc(Br)cc(Br)c1O)C(=O)Nc1ccc(F)cc1 4229905 FNNWFPYNTRXOST-FBCYGCLPSA-N 459.069 3.145 50 50 JGGA O=C(N/N=C(/C[C@H](C(=O)O)C1=CN[C@H]2C=CC=C[C@@H]12)c1ccccc1)c1ccc([N+](=O)[O-])cc1 828431550 NHKJRIYCZUGCLY-DHRAZCDESA-N 458.474 3.418 50 50 JGGA COc1cccc([C@@H]2C(C#N)=C(N)N(c3ccc(S(N)(=O)=O)cc3)C3=C2C(=O)CC(C)(C)C3)c1 2240386 LLTHTVGZBYIJIT-JOCHJYFZSA-N 478.574 3.283 50 50 JGGA CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@H]3C[C@H](Cl)C4=CC(=O)C=C[C@]4(C)[C@]34O[C@@H]4C[C@@]12C 71769692 PCBVHODFLLFQHK-JVCALJIKSA-N 490.980 3.275 50 50 JGGA Cc1cc(Br)c2c(c1)/C(=N/NC(=O)COc1cccc(Br)c1)C(=O)N2C 15018532 KXAQEOMRDLIWHT-JWGURIENSA-N 481.144 3.396 50 50 JGGA CCc1cc(C(=O)OC)c(NC(=S)NNC(=O)CCC(=O)Nc2ccc(C)c(C)c2)s1 16346912 JGOXPBCNFUHOQC-UHFFFAOYSA-N 462.597 3.450 50 50 JGGA O=C(CCl)NCC1(c2ccccc2)CCN(C(=O)[C@@H]2OCCO[C@@H]2c2ccccc2)CC1 1875383520 XDKWGOBBDWZPIZ-DHIUTWEWSA-N 456.970 3.059 50 50 JGGA N#CC1=C(N)N(Nc2cc(=O)[nH]nc2-c2ccccc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2 12376882 YAZHVJJBCPOHLQ-XMMPIXPASA-N 494.511 3.293 50 50 JGGA N#CC1=C(N)Oc2[nH]nc(-c3ccc(F)cc3)c2[C@H]1c1ccc(OC(=O)N2CCOCC2)cc1 1087852 LCEVMFCGBXKFGI-IBGZPJMESA-N 461.453 3.265 50 50 JGGA O=C(/C=C/c1ccccc1)N[C@H](NC(=S)NNC(=O)c1ccccc1O)C(Cl)(Cl)Cl 3019061 IOYXHNMZRZOMKC-SXSDINLZSA-N 487.796 3.027 50 50 JGGA O=C(N/N=C/c1cc(Br)cc(Br)c1O)[C@H]1COc2ccccc2O1 16309811 PXIMVQZTUWUJJK-TZMAJHSYSA-N 456.090 3.207 50 50 JGGA COc1cc(/C=N/NC(=O)CNC(=O)/C=C/c2ccccc2)ccc1OC(=O)c1cccs1 3117958 RIJPSYHCOYSEJL-IBKVTHIRSA-N 463.515 3.256 50 50 JGGA O=C(N/N=C(/C[C@H](C(=O)O)C1=CN[C@H]2C=CC=C[C@@H]12)c1ccccc1)c1cccc([N+](=O)[O-])c1 584904264 ARAKJECAGBYGJV-DHRAZCDESA-N 458.474 3.418 50 50 JGGA COc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2ccco2)C3)ccc1OC(=O)N1CCOCC1 718017 PUBRIUVPRFXOHT-WAIKUNEKSA-N 491.500 3.328 50 50 JGGA COc1ccc(OCC(=O)N/N=C2\C(=O)N(C)c3ccc(Br)cc32)c(Br)c1 1228112 QGBMLKHDVHLESH-XLNRJJMWSA-N 497.143 3.096 50 50 JGGA CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)sc2c1CC[C@H](C)C2 2520185 LORQSDXEDYYUGH-JHAVZTMOSA-N 458.496 3.047 50 50 JGGA O=C(NCc1ccc(Cl)cc1Cl)C(=O)N/N=C/c1cc2c(cc1Br)OCO2 2892483 SCKHBDLZKAPSKG-QPJQQBGISA-N 473.110 3.251 50 50 JGGA O=C1OC(=O)[C@]23[C@H]4[C@H]5[C@@H](Br)CC[C@H]5[C@H]5[C@@H]4[C@@H]4[C@@H]([C@@H]6[C@@H](Br)CC[C@H]6[C@H]42)[C@@]153 254800448 SUCSRMYAWNBEFQ-WJPOZAGHSA-N 468.185 3.387 50 50 JGGA CCC[C@H](NC(=O)NNC(=O)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1)c1ccccn1 729613086 NHTCAWQQJGWDLX-QFIPXVFZSA-N 470.537 3.269 50 50 JGGA COc1cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(Cl)c(Cl)c4)c32)ccc1OCC(N)=O 1127478 BUQRSTWEKIYXIN-SFHVURJKSA-N 486.315 3.474 50 50 JGGA CSc1nnc(N2C(N)=C(C#N)[C@]3(C(=O)Nc4ccc(F)cc43)C3=C2CC(C)(C)CC3=O)s1 12402239 KPILGQLKRWKOKF-QFIPXVFZSA-N 482.566 3.446 50 50 JGGA CN(C)/N=C/c1ccc(P(c2ccc(/C=N/N(C)C)s2)c2ccc(/C=N/N(C)C)s2)s1 101126383 LMEHDMKXENXSKQ-ALOUCKEBSA-N 490.664 3.316 50 50 JGGA O=C(N/N=C/c1cccc(Br)c1)[C@@H]1C[C@H]1C(=O)N/N=C/c1cccc(Br)c1 8402254 RJATUGLPNXYYKM-GLGUWFGZSA-N 492.171 3.448 50 50 JGGA O=C(N/N=C/c1ccc(O)cc1O)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1 4260039 YBKSYYFYELUOPV-WYMPLXKRSA-N 452.854 3.092 50 50 JGGA N#CC1=C(N)Oc2[nH]nc(-c3ccc(F)cc3)c2[C@@H]1c1cccc(OC(=O)N2CCOCC2)c1 4004895 PECHDQUTENGKFI-LJQANCHMSA-N 461.453 3.265 50 50 JGGA COc1ccc(N(CC(=O)N/N=C/c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1 2903684 XLQRCIWRRJWQHR-PCLIKHOPSA-N 483.546 3.058 50 50 JGGA O=C(N/N=C/c1ccco1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1 4229973 RRLDHLABSQTXSF-WSDLNYQXSA-N 455.268 3.383 50 50 JGGA CCOC(=O)c1c(C)n(C)c2ccc(OCC(=O)NN=Cc3cc(OC)ccc3OC)cc12 252678616 GIJTVAFQGNRIBZ-UHFFFAOYSA-N 453.495 3.210 50 50 JGGA O=C(NNC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(Cl)ccc1Cl 2854917 ARCYWAQXLPPRDA-UHFFFAOYSA-N 497.389 3.216 50 50 JGGA Cc1cc(C)nc(NC(=O)NS(=O)(=O)Nc2ccccc2OC(F)(F)[C@H](F)Cl)n1 3109422 SEMPASIYNGWOBK-LBPRGKRZSA-N 453.830 3.078 50 50 JGGA O=C(CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br)Nc1cccc(C(F)(F)F)c1 239038437 DEMWVQANCKHZPI-ORIIPUBOSA-N 524.131 3.422 50 50 JGGA CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4[C@H](Br)C(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]21C 257347754 SUYDMLDXAOBPDP-FSQHRTMISA-N 483.399 3.014 50 50 JGGA COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)CNC(=O)c3cccc(Cl)c3)c2)cc1 2542434 RWHYMPIWSFGUNI-MZJWZYIUSA-N 465.893 3.448 50 50 JGGA